USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 448 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 47 HIS HE2 : A 47 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 135:sc= 0.00566 (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 -57:sc= 0.00369 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -5.51! X(o=-5.5!,f=-5.6) USER MOD Single : A 14 LYS NZ :NH3+ 149:sc= 1.15 (180deg=0.49) USER MOD Single : A 22 GLN : amide:sc= -4.51! C(o=-4.5!,f=-8.8!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -108:sc=-0.00419 (180deg=-0.967) USER MOD Single : A 34 SER OG : rot -63:sc= 0.618 USER MOD Single : A 36 ASN : amide:sc= -0.629 K(o=-0.63,f=-2.2!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-2.7) USER MOD Single : A 43 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-5.1!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-4.3!) USER MOD Single : A 56 THR OG1 : rot -50:sc= 0.65 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0394 USER MOD Single : A 58 SER OG : rot 180:sc= -0.0197 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot -55:sc= 0.0886 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.728 -8.839 7.635 1.00 0.00 N ATOM 2 CA GLY A 1 -19.821 -9.775 7.821 1.00 0.00 C ATOM 3 C GLY A 1 -19.415 -11.207 7.535 1.00 0.00 C ATOM 4 O GLY A 1 -18.681 -11.473 6.583 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.067 -8.011 7.105 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.370 -8.534 8.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.962 -9.301 7.104 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.187 -9.702 8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.648 -9.498 7.167 1.00 0.00 H new ATOM 8 N SER A 2 -19.890 -12.132 8.363 1.00 0.00 N ATOM 9 CA SER A 2 -19.567 -13.544 8.197 1.00 0.00 C ATOM 10 C SER A 2 -19.999 -14.043 6.821 1.00 0.00 C ATOM 11 O SER A 2 -19.202 -14.613 6.077 1.00 0.00 O ATOM 12 CB SER A 2 -20.243 -14.376 9.289 1.00 0.00 C ATOM 13 OG SER A 2 -19.612 -15.636 9.435 1.00 0.00 O ATOM 0 H SER A 2 -20.500 -11.929 9.155 1.00 0.00 H new ATOM 0 HA SER A 2 -18.486 -13.656 8.282 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.208 -13.837 10.235 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.295 -14.519 9.042 1.00 0.00 H new ATOM 0 HG SER A 2 -20.062 -16.147 10.140 1.00 0.00 H new ATOM 19 N SER A 3 -21.268 -13.825 6.492 1.00 0.00 N ATOM 20 CA SER A 3 -21.809 -14.255 5.208 1.00 0.00 C ATOM 21 C SER A 3 -22.699 -13.173 4.604 1.00 0.00 C ATOM 22 O SER A 3 -23.177 -12.283 5.305 1.00 0.00 O ATOM 23 CB SER A 3 -22.604 -15.551 5.374 1.00 0.00 C ATOM 24 OG SER A 3 -23.699 -15.369 6.256 1.00 0.00 O ATOM 0 H SER A 3 -21.941 -13.353 7.097 1.00 0.00 H new ATOM 0 HA SER A 3 -20.974 -14.434 4.531 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.968 -15.885 4.402 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.951 -16.335 5.757 1.00 0.00 H new ATOM 0 HG SER A 3 -24.192 -16.211 6.344 1.00 0.00 H new ATOM 30 N GLY A 4 -22.918 -13.258 3.295 1.00 0.00 N ATOM 31 CA GLY A 4 -23.749 -12.281 2.616 1.00 0.00 C ATOM 32 C GLY A 4 -22.963 -11.429 1.640 1.00 0.00 C ATOM 33 O GLY A 4 -22.607 -10.291 1.945 1.00 0.00 O ATOM 0 H GLY A 4 -22.534 -13.986 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.548 -12.796 2.082 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.224 -11.636 3.355 1.00 0.00 H new ATOM 37 N SER A 5 -22.691 -11.981 0.461 1.00 0.00 N ATOM 38 CA SER A 5 -21.937 -11.266 -0.562 1.00 0.00 C ATOM 39 C SER A 5 -20.642 -10.701 0.013 1.00 0.00 C ATOM 40 O SER A 5 -20.266 -9.565 -0.274 1.00 0.00 O ATOM 41 CB SER A 5 -22.783 -10.135 -1.151 1.00 0.00 C ATOM 42 OG SER A 5 -22.310 -9.760 -2.433 1.00 0.00 O ATOM 0 H SER A 5 -22.982 -12.921 0.191 1.00 0.00 H new ATOM 0 HA SER A 5 -21.685 -11.972 -1.353 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.823 -10.454 -1.222 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.759 -9.273 -0.484 1.00 0.00 H new ATOM 0 HG SER A 5 -21.368 -9.496 -2.370 1.00 0.00 H new ATOM 48 N SER A 6 -19.964 -11.504 0.827 1.00 0.00 N ATOM 49 CA SER A 6 -18.712 -11.084 1.447 1.00 0.00 C ATOM 50 C SER A 6 -17.579 -12.037 1.080 1.00 0.00 C ATOM 51 O SER A 6 -17.412 -13.088 1.698 1.00 0.00 O ATOM 52 CB SER A 6 -18.868 -11.019 2.967 1.00 0.00 C ATOM 53 OG SER A 6 -17.839 -10.239 3.552 1.00 0.00 O ATOM 0 H SER A 6 -20.260 -12.449 1.073 1.00 0.00 H new ATOM 0 HA SER A 6 -18.464 -10.091 1.072 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.839 -10.593 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.845 -12.027 3.382 1.00 0.00 H new ATOM 0 HG SER A 6 -17.962 -10.211 4.524 1.00 0.00 H new ATOM 59 N GLY A 7 -16.801 -11.661 0.070 1.00 0.00 N ATOM 60 CA GLY A 7 -15.693 -12.492 -0.363 1.00 0.00 C ATOM 61 C GLY A 7 -14.419 -11.697 -0.572 1.00 0.00 C ATOM 62 O GLY A 7 -13.865 -11.140 0.376 1.00 0.00 O ATOM 0 H GLY A 7 -16.918 -10.795 -0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.515 -13.270 0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.961 -12.994 -1.293 1.00 0.00 H new ATOM 66 N ARG A 8 -13.952 -11.646 -1.815 1.00 0.00 N ATOM 67 CA ARG A 8 -12.734 -10.916 -2.145 1.00 0.00 C ATOM 68 C ARG A 8 -12.714 -10.530 -3.621 1.00 0.00 C ATOM 69 O ARG A 8 -13.105 -11.315 -4.485 1.00 0.00 O ATOM 70 CB ARG A 8 -11.502 -11.760 -1.811 1.00 0.00 C ATOM 71 CG ARG A 8 -11.004 -11.575 -0.387 1.00 0.00 C ATOM 72 CD ARG A 8 -9.517 -11.869 -0.274 1.00 0.00 C ATOM 73 NE ARG A 8 -8.705 -10.847 -0.930 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.377 -10.843 -0.916 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.714 -11.802 -0.284 1.00 0.00 N ATOM 76 NH2 ARG A 8 -6.709 -9.878 -1.535 1.00 0.00 N ATOM 0 H ARG A 8 -14.399 -12.102 -2.611 1.00 0.00 H new ATOM 0 HA ARG A 8 -12.714 -10.004 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -11.739 -12.812 -1.970 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -10.699 -11.506 -2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -11.200 -10.553 -0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -11.558 -12.234 0.282 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.239 -11.933 0.778 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.305 -12.841 -0.719 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.184 -10.095 -1.426 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.224 -12.545 0.193 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.694 -11.796 -0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.215 -9.139 -2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.689 -9.876 -1.524 1.00 0.00 H new ATOM 90 N LYS A 9 -12.257 -9.314 -3.903 1.00 0.00 N ATOM 91 CA LYS A 9 -12.185 -8.822 -5.273 1.00 0.00 C ATOM 92 C LYS A 9 -10.803 -8.251 -5.574 1.00 0.00 C ATOM 93 O LYS A 9 -9.965 -8.126 -4.681 1.00 0.00 O ATOM 94 CB LYS A 9 -13.253 -7.753 -5.510 1.00 0.00 C ATOM 95 CG LYS A 9 -14.581 -8.315 -5.986 1.00 0.00 C ATOM 96 CD LYS A 9 -15.397 -8.872 -4.832 1.00 0.00 C ATOM 97 CE LYS A 9 -16.735 -9.419 -5.307 1.00 0.00 C ATOM 98 NZ LYS A 9 -17.678 -9.637 -4.176 1.00 0.00 N ATOM 0 H LYS A 9 -11.931 -8.651 -3.200 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.366 -9.662 -5.944 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.413 -7.200 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.884 -7.040 -6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -15.149 -7.533 -6.490 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.402 -9.101 -6.719 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.835 -9.663 -4.336 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.565 -8.089 -4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -17.178 -8.725 -6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -16.576 -10.360 -5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.578 -10.010 -4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -17.266 -10.319 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.850 -8.735 -3.688 1.00 0.00 H new ATOM 112 N ILE A 10 -10.573 -7.904 -6.836 1.00 0.00 N ATOM 113 CA ILE A 10 -9.294 -7.343 -7.253 1.00 0.00 C ATOM 114 C ILE A 10 -9.480 -5.983 -7.916 1.00 0.00 C ATOM 115 O ILE A 10 -8.792 -5.652 -8.882 1.00 0.00 O ATOM 116 CB ILE A 10 -8.559 -8.281 -8.228 1.00 0.00 C ATOM 117 CG1 ILE A 10 -9.533 -8.831 -9.272 1.00 0.00 C ATOM 118 CG2 ILE A 10 -7.891 -9.417 -7.468 1.00 0.00 C ATOM 119 CD1 ILE A 10 -9.816 -7.866 -10.402 1.00 0.00 C ATOM 0 H ILE A 10 -11.256 -8.002 -7.587 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.692 -7.226 -6.352 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.786 -7.712 -8.744 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.126 -9.754 -9.686 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.472 -9.089 -8.781 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.376 -10.071 -8.171 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.171 -9.007 -6.759 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.647 -9.988 -6.928 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -10.514 -8.322 -11.104 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -10.252 -6.952 -9.999 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.886 -7.627 -10.918 1.00 0.00 H new ATOM 131 N PHE A 11 -10.414 -5.197 -7.390 1.00 0.00 N ATOM 132 CA PHE A 11 -10.690 -3.871 -7.931 1.00 0.00 C ATOM 133 C PHE A 11 -9.961 -2.795 -7.132 1.00 0.00 C ATOM 134 O PHE A 11 -10.378 -1.637 -7.102 1.00 0.00 O ATOM 135 CB PHE A 11 -12.196 -3.597 -7.921 1.00 0.00 C ATOM 136 CG PHE A 11 -12.676 -2.938 -6.659 1.00 0.00 C ATOM 137 CD1 PHE A 11 -12.865 -3.679 -5.504 1.00 0.00 C ATOM 138 CD2 PHE A 11 -12.940 -1.578 -6.629 1.00 0.00 C ATOM 139 CE1 PHE A 11 -13.307 -3.076 -4.341 1.00 0.00 C ATOM 140 CE2 PHE A 11 -13.382 -0.970 -5.469 1.00 0.00 C ATOM 141 CZ PHE A 11 -13.567 -1.720 -4.325 1.00 0.00 C ATOM 0 H PHE A 11 -10.992 -5.455 -6.590 1.00 0.00 H new ATOM 0 HA PHE A 11 -10.329 -3.843 -8.959 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -12.448 -2.963 -8.771 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -12.730 -4.538 -8.056 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.665 -4.740 -5.512 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.799 -0.987 -7.522 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.449 -3.665 -3.447 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.582 0.091 -5.458 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.915 -1.247 -3.419 1.00 0.00 H new ATOM 151 N THR A 12 -8.867 -3.186 -6.485 1.00 0.00 N ATOM 152 CA THR A 12 -8.079 -2.257 -5.684 1.00 0.00 C ATOM 153 C THR A 12 -6.597 -2.356 -6.028 1.00 0.00 C ATOM 154 O THR A 12 -6.178 -3.251 -6.760 1.00 0.00 O ATOM 155 CB THR A 12 -8.264 -2.518 -4.178 1.00 0.00 C ATOM 156 OG1 THR A 12 -8.032 -3.901 -3.887 1.00 0.00 O ATOM 157 CG2 THR A 12 -9.664 -2.129 -3.729 1.00 0.00 C ATOM 0 H THR A 12 -8.507 -4.140 -6.500 1.00 0.00 H new ATOM 0 HA THR A 12 -8.437 -1.254 -5.918 1.00 0.00 H new ATOM 0 HB THR A 12 -7.542 -1.907 -3.636 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.150 -4.058 -2.927 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.771 -2.322 -2.662 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.827 -1.069 -3.924 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.399 -2.716 -4.279 1.00 0.00 H new ATOM 165 N ASN A 13 -5.808 -1.430 -5.493 1.00 0.00 N ATOM 166 CA ASN A 13 -4.371 -1.413 -5.743 1.00 0.00 C ATOM 167 C ASN A 13 -3.591 -1.439 -4.432 1.00 0.00 C ATOM 168 O ASN A 13 -3.567 -0.456 -3.691 1.00 0.00 O ATOM 169 CB ASN A 13 -3.988 -0.173 -6.553 1.00 0.00 C ATOM 170 CG ASN A 13 -4.992 0.136 -7.647 1.00 0.00 C ATOM 171 OD1 ASN A 13 -4.853 -0.325 -8.780 1.00 0.00 O ATOM 172 ND2 ASN A 13 -6.010 0.920 -7.311 1.00 0.00 N ATOM 0 H ASN A 13 -6.139 -0.682 -4.884 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.116 -2.305 -6.315 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.908 0.684 -5.884 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.004 -0.323 -6.998 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.717 1.163 -8.005 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.085 1.279 -6.359 1.00 0.00 H new ATOM 179 N LYS A 14 -2.952 -2.570 -4.153 1.00 0.00 N ATOM 180 CA LYS A 14 -2.168 -2.726 -2.933 1.00 0.00 C ATOM 181 C LYS A 14 -0.810 -2.046 -3.069 1.00 0.00 C ATOM 182 O LYS A 14 -0.008 -2.406 -3.931 1.00 0.00 O ATOM 183 CB LYS A 14 -1.978 -4.210 -2.611 1.00 0.00 C ATOM 184 CG LYS A 14 -1.366 -4.461 -1.243 1.00 0.00 C ATOM 185 CD LYS A 14 -0.625 -5.787 -1.200 1.00 0.00 C ATOM 186 CE LYS A 14 0.694 -5.714 -1.953 1.00 0.00 C ATOM 187 NZ LYS A 14 1.786 -5.156 -1.107 1.00 0.00 N ATOM 0 H LYS A 14 -2.962 -3.393 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.712 -2.251 -2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.944 -4.712 -2.665 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.342 -4.660 -3.373 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.680 -3.651 -0.996 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.150 -4.456 -0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.438 -6.067 -0.163 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.250 -6.568 -1.633 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.973 -6.711 -2.295 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.571 -5.095 -2.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.694 -5.574 -1.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.827 -4.124 -1.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.600 -5.380 -0.108 1.00 0.00 H new ATOM 201 N CYS A 15 -0.557 -1.063 -2.212 1.00 0.00 N ATOM 202 CA CYS A 15 0.705 -0.332 -2.235 1.00 0.00 C ATOM 203 C CYS A 15 1.889 -1.292 -2.164 1.00 0.00 C ATOM 204 O CYS A 15 1.812 -2.342 -1.528 1.00 0.00 O ATOM 205 CB CYS A 15 0.766 0.659 -1.072 1.00 0.00 C ATOM 206 SG CYS A 15 2.218 1.757 -1.107 1.00 0.00 S ATOM 0 H CYS A 15 -1.210 -0.754 -1.492 1.00 0.00 H new ATOM 0 HA CYS A 15 0.761 0.218 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.138 1.269 -1.080 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.767 0.103 -0.134 1.00 0.00 H new ATOM 211 N GLU A 16 2.984 -0.921 -2.820 1.00 0.00 N ATOM 212 CA GLU A 16 4.184 -1.749 -2.831 1.00 0.00 C ATOM 213 C GLU A 16 5.247 -1.180 -1.895 1.00 0.00 C ATOM 214 O GLU A 16 6.437 -1.450 -2.053 1.00 0.00 O ATOM 215 CB GLU A 16 4.745 -1.856 -4.251 1.00 0.00 C ATOM 216 CG GLU A 16 3.775 -2.477 -5.243 1.00 0.00 C ATOM 217 CD GLU A 16 4.480 -3.200 -6.374 1.00 0.00 C ATOM 218 OE1 GLU A 16 5.413 -3.980 -6.089 1.00 0.00 O ATOM 219 OE2 GLU A 16 4.099 -2.985 -7.543 1.00 0.00 O ATOM 0 H GLU A 16 3.065 -0.053 -3.350 1.00 0.00 H new ATOM 0 HA GLU A 16 3.910 -2.744 -2.480 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.021 -0.861 -4.600 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.658 -2.450 -4.228 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.124 -3.177 -4.719 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.136 -1.697 -5.658 1.00 0.00 H new ATOM 226 N ARG A 17 4.807 -0.389 -0.922 1.00 0.00 N ATOM 227 CA ARG A 17 5.719 0.221 0.038 1.00 0.00 C ATOM 228 C ARG A 17 5.801 -0.612 1.314 1.00 0.00 C ATOM 229 O ARG A 17 4.873 -0.620 2.123 1.00 0.00 O ATOM 230 CB ARG A 17 5.265 1.643 0.373 1.00 0.00 C ATOM 231 CG ARG A 17 6.412 2.589 0.688 1.00 0.00 C ATOM 232 CD ARG A 17 6.736 2.596 2.174 1.00 0.00 C ATOM 233 NE ARG A 17 7.257 3.887 2.615 1.00 0.00 N ATOM 234 CZ ARG A 17 8.494 4.303 2.370 1.00 0.00 C ATOM 235 NH1 ARG A 17 9.333 3.533 1.691 1.00 0.00 N ATOM 236 NH2 ARG A 17 8.895 5.491 2.804 1.00 0.00 N ATOM 0 H ARG A 17 3.825 -0.156 -0.778 1.00 0.00 H new ATOM 0 HA ARG A 17 6.710 0.261 -0.414 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.697 2.042 -0.467 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.589 1.608 1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 17 7.296 2.292 0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.152 3.598 0.366 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.837 2.355 2.742 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.468 1.817 2.389 1.00 0.00 H new ATOM 0 HE ARG A 17 6.637 4.503 3.140 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.029 2.619 1.356 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.283 3.855 1.504 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.253 6.086 3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.846 5.809 2.615 1.00 0.00 H new ATOM 250 N ALA A 18 6.917 -1.312 1.487 1.00 0.00 N ATOM 251 CA ALA A 18 7.120 -2.147 2.665 1.00 0.00 C ATOM 252 C ALA A 18 6.457 -1.534 3.893 1.00 0.00 C ATOM 253 O ALA A 18 6.545 -0.328 4.123 1.00 0.00 O ATOM 254 CB ALA A 18 8.607 -2.354 2.914 1.00 0.00 C ATOM 0 H ALA A 18 7.694 -1.318 0.827 1.00 0.00 H new ATOM 0 HA ALA A 18 6.655 -3.115 2.479 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.745 -2.979 3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.056 -2.843 2.049 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.087 -1.389 3.075 1.00 0.00 H new ATOM 260 N GLY A 19 5.790 -2.373 4.681 1.00 0.00 N ATOM 261 CA GLY A 19 5.120 -1.894 5.876 1.00 0.00 C ATOM 262 C GLY A 19 3.773 -1.270 5.575 1.00 0.00 C ATOM 263 O GLY A 19 2.820 -1.432 6.338 1.00 0.00 O ATOM 0 H GLY A 19 5.702 -3.375 4.513 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.986 -2.723 6.570 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.753 -1.160 6.374 1.00 0.00 H new ATOM 267 N CYS A 20 3.691 -0.552 4.459 1.00 0.00 N ATOM 268 CA CYS A 20 2.450 0.101 4.059 1.00 0.00 C ATOM 269 C CYS A 20 1.434 -0.921 3.560 1.00 0.00 C ATOM 270 O CYS A 20 1.683 -1.637 2.589 1.00 0.00 O ATOM 271 CB CYS A 20 2.725 1.138 2.969 1.00 0.00 C ATOM 272 SG CYS A 20 1.394 2.363 2.755 1.00 0.00 S ATOM 0 H CYS A 20 4.469 -0.408 3.816 1.00 0.00 H new ATOM 0 HA CYS A 20 2.034 0.603 4.933 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.651 1.661 3.206 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.884 0.621 2.023 1.00 0.00 H new ATOM 277 N ARG A 21 0.288 -0.984 4.230 1.00 0.00 N ATOM 278 CA ARG A 21 -0.766 -1.919 3.855 1.00 0.00 C ATOM 279 C ARG A 21 -2.004 -1.174 3.362 1.00 0.00 C ATOM 280 O ARG A 21 -3.132 -1.618 3.573 1.00 0.00 O ATOM 281 CB ARG A 21 -1.134 -2.809 5.043 1.00 0.00 C ATOM 282 CG ARG A 21 -0.211 -4.004 5.218 1.00 0.00 C ATOM 283 CD ARG A 21 -0.436 -5.045 4.132 1.00 0.00 C ATOM 284 NE ARG A 21 -0.096 -6.391 4.586 1.00 0.00 N ATOM 285 CZ ARG A 21 -0.754 -7.030 5.547 1.00 0.00 C ATOM 286 NH1 ARG A 21 -1.781 -6.449 6.152 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.385 -8.254 5.904 1.00 0.00 N ATOM 0 H ARG A 21 0.066 -0.399 5.035 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.391 -2.543 3.044 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.116 -2.210 5.954 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.156 -3.166 4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.826 -3.670 5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.379 -4.455 6.196 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.479 -5.021 3.817 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.166 -4.794 3.259 1.00 0.00 H new ATOM 0 HE ARG A 21 0.689 -6.866 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.068 -5.509 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.284 -6.942 6.889 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.404 -8.704 5.440 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.891 -8.744 6.642 1.00 0.00 H new ATOM 301 N GLN A 22 -1.783 -0.040 2.705 1.00 0.00 N ATOM 302 CA GLN A 22 -2.880 0.767 2.184 1.00 0.00 C ATOM 303 C GLN A 22 -3.464 0.140 0.922 1.00 0.00 C ATOM 304 O GLN A 22 -2.774 -0.574 0.195 1.00 0.00 O ATOM 305 CB GLN A 22 -2.399 2.188 1.886 1.00 0.00 C ATOM 306 CG GLN A 22 -2.263 3.056 3.126 1.00 0.00 C ATOM 307 CD GLN A 22 -1.832 2.267 4.347 1.00 0.00 C ATOM 308 OE1 GLN A 22 -2.508 1.324 4.761 1.00 0.00 O ATOM 309 NE2 GLN A 22 -0.702 2.649 4.931 1.00 0.00 N ATOM 0 H GLN A 22 -0.855 0.341 2.521 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.661 0.807 2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.435 2.138 1.380 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.097 2.662 1.196 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.537 3.846 2.934 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.217 3.542 3.331 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.174 3.436 4.554 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.362 2.155 5.756 1.00 0.00 H new ATOM 318 N ARG A 23 -4.740 0.412 0.668 1.00 0.00 N ATOM 319 CA ARG A 23 -5.417 -0.126 -0.505 1.00 0.00 C ATOM 320 C ARG A 23 -6.190 0.967 -1.237 1.00 0.00 C ATOM 321 O ARG A 23 -7.364 1.204 -0.956 1.00 0.00 O ATOM 322 CB ARG A 23 -6.369 -1.253 -0.098 1.00 0.00 C ATOM 323 CG ARG A 23 -5.658 -2.510 0.376 1.00 0.00 C ATOM 324 CD ARG A 23 -6.616 -3.462 1.075 1.00 0.00 C ATOM 325 NE ARG A 23 -6.022 -4.779 1.285 1.00 0.00 N ATOM 326 CZ ARG A 23 -6.006 -5.734 0.361 1.00 0.00 C ATOM 327 NH1 ARG A 23 -6.548 -5.518 -0.830 1.00 0.00 N ATOM 328 NH2 ARG A 23 -5.446 -6.907 0.628 1.00 0.00 N ATOM 0 H ARG A 23 -5.325 1.002 1.259 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.659 -0.524 -1.180 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.024 -0.895 0.696 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.005 -1.504 -0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.200 -3.013 -0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.852 -2.238 1.057 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.910 -3.040 2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.524 -3.564 0.480 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.596 -4.977 2.190 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.978 -4.617 -1.039 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.534 -6.253 -1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.028 -7.076 1.543 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.434 -7.640 -0.082 1.00 0.00 H new ATOM 342 N GLU A 24 -5.521 1.630 -2.175 1.00 0.00 N ATOM 343 CA GLU A 24 -6.146 2.700 -2.946 1.00 0.00 C ATOM 344 C GLU A 24 -7.047 2.129 -4.037 1.00 0.00 C ATOM 345 O GLU A 24 -6.747 1.091 -4.625 1.00 0.00 O ATOM 346 CB GLU A 24 -5.077 3.599 -3.570 1.00 0.00 C ATOM 347 CG GLU A 24 -4.662 4.759 -2.681 1.00 0.00 C ATOM 348 CD GLU A 24 -5.629 5.924 -2.751 1.00 0.00 C ATOM 349 OE1 GLU A 24 -6.081 6.254 -3.868 1.00 0.00 O ATOM 350 OE2 GLU A 24 -5.935 6.505 -1.689 1.00 0.00 O ATOM 0 H GLU A 24 -4.548 1.446 -2.420 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.759 3.293 -2.267 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.198 2.997 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.452 3.992 -4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.590 4.413 -1.650 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.668 5.099 -2.974 1.00 0.00 H new ATOM 357 N MET A 25 -8.154 2.816 -4.301 1.00 0.00 N ATOM 358 CA MET A 25 -9.099 2.379 -5.321 1.00 0.00 C ATOM 359 C MET A 25 -8.522 2.580 -6.719 1.00 0.00 C ATOM 360 O MET A 25 -8.703 1.742 -7.601 1.00 0.00 O ATOM 361 CB MET A 25 -10.418 3.142 -5.186 1.00 0.00 C ATOM 362 CG MET A 25 -11.103 2.939 -3.844 1.00 0.00 C ATOM 363 SD MET A 25 -12.846 3.401 -3.877 1.00 0.00 S ATOM 364 CE MET A 25 -12.724 5.188 -3.824 1.00 0.00 C ATOM 0 H MET A 25 -8.418 3.677 -3.823 1.00 0.00 H new ATOM 0 HA MET A 25 -9.287 1.315 -5.174 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.229 4.206 -5.331 1.00 0.00 H new ATOM 0 HB3 MET A 25 -11.094 2.827 -5.981 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.014 1.893 -3.549 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.589 3.529 -3.085 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.724 5.622 -3.838 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.210 5.491 -2.912 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.163 5.540 -4.690 1.00 0.00 H new ATOM 374 N MET A 26 -7.829 3.697 -6.912 1.00 0.00 N ATOM 375 CA MET A 26 -7.225 4.008 -8.203 1.00 0.00 C ATOM 376 C MET A 26 -5.813 3.440 -8.293 1.00 0.00 C ATOM 377 O MET A 26 -5.122 3.303 -7.283 1.00 0.00 O ATOM 378 CB MET A 26 -7.195 5.521 -8.426 1.00 0.00 C ATOM 379 CG MET A 26 -6.186 6.244 -7.547 1.00 0.00 C ATOM 380 SD MET A 26 -6.681 7.936 -7.171 1.00 0.00 S ATOM 381 CE MET A 26 -6.049 8.801 -8.607 1.00 0.00 C ATOM 0 H MET A 26 -7.672 4.402 -6.192 1.00 0.00 H new ATOM 0 HA MET A 26 -7.833 3.547 -8.981 1.00 0.00 H new ATOM 0 HB2 MET A 26 -6.963 5.722 -9.472 1.00 0.00 H new ATOM 0 HB3 MET A 26 -8.188 5.928 -8.236 1.00 0.00 H new ATOM 0 HG2 MET A 26 -6.059 5.691 -6.616 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.217 6.255 -8.046 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.182 9.396 -8.321 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.757 8.078 -9.368 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.823 9.456 -9.007 1.00 0.00 H new ATOM 391 N LYS A 27 -5.388 3.111 -9.508 1.00 0.00 N ATOM 392 CA LYS A 27 -4.057 2.559 -9.731 1.00 0.00 C ATOM 393 C LYS A 27 -3.015 3.669 -9.819 1.00 0.00 C ATOM 394 O LYS A 27 -3.010 4.456 -10.767 1.00 0.00 O ATOM 395 CB LYS A 27 -4.037 1.723 -11.013 1.00 0.00 C ATOM 396 CG LYS A 27 -2.944 0.669 -11.035 1.00 0.00 C ATOM 397 CD LYS A 27 -3.059 -0.228 -12.256 1.00 0.00 C ATOM 398 CE LYS A 27 -2.657 0.506 -13.526 1.00 0.00 C ATOM 399 NZ LYS A 27 -1.201 0.370 -13.807 1.00 0.00 N ATOM 0 H LYS A 27 -5.947 3.217 -10.355 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.810 1.919 -8.884 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.004 1.234 -11.133 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.907 2.387 -11.868 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.968 1.155 -11.030 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.003 0.063 -10.131 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.425 -1.105 -12.125 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.084 -0.586 -12.350 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.228 0.114 -14.368 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.912 1.562 -13.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.966 0.884 -14.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.656 0.767 -13.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.962 -0.636 -13.922 1.00 0.00 H new ATOM 413 N LEU A 28 -2.133 3.727 -8.827 1.00 0.00 N ATOM 414 CA LEU A 28 -1.085 4.741 -8.794 1.00 0.00 C ATOM 415 C LEU A 28 0.295 4.100 -8.904 1.00 0.00 C ATOM 416 O LEU A 28 0.793 3.502 -7.949 1.00 0.00 O ATOM 417 CB LEU A 28 -1.179 5.557 -7.504 1.00 0.00 C ATOM 418 CG LEU A 28 -2.424 6.433 -7.353 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.736 6.668 -5.883 1.00 0.00 C ATOM 420 CD2 LEU A 28 -2.235 7.757 -8.078 1.00 0.00 C ATOM 0 H LEU A 28 -2.123 3.084 -8.035 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.227 5.404 -9.647 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.138 4.870 -6.659 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.299 6.197 -7.437 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.269 5.912 -7.804 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.625 7.293 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.915 5.712 -5.392 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.892 7.168 -5.407 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.130 8.367 -7.960 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.379 8.284 -7.657 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.060 7.570 -9.138 1.00 0.00 H new ATOM 432 N THR A 29 0.911 4.232 -10.075 1.00 0.00 N ATOM 433 CA THR A 29 2.234 3.667 -10.310 1.00 0.00 C ATOM 434 C THR A 29 3.290 4.763 -10.408 1.00 0.00 C ATOM 435 O THR A 29 3.023 5.852 -10.916 1.00 0.00 O ATOM 436 CB THR A 29 2.264 2.825 -11.599 1.00 0.00 C ATOM 437 OG1 THR A 29 1.231 1.833 -11.561 1.00 0.00 O ATOM 438 CG2 THR A 29 3.616 2.149 -11.773 1.00 0.00 C ATOM 0 H THR A 29 0.515 4.725 -10.875 1.00 0.00 H new ATOM 0 HA THR A 29 2.459 3.024 -9.459 1.00 0.00 H new ATOM 0 HB THR A 29 2.097 3.491 -12.445 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.256 1.303 -12.385 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.613 1.560 -12.690 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.397 2.907 -11.831 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.808 1.495 -10.922 1.00 0.00 H new ATOM 446 N CYS A 30 4.489 4.467 -9.918 1.00 0.00 N ATOM 447 CA CYS A 30 5.586 5.427 -9.951 1.00 0.00 C ATOM 448 C CYS A 30 6.028 5.700 -11.385 1.00 0.00 C ATOM 449 O CYS A 30 5.662 4.972 -12.307 1.00 0.00 O ATOM 450 CB CYS A 30 6.769 4.908 -9.131 1.00 0.00 C ATOM 451 SG CYS A 30 7.898 6.213 -8.547 1.00 0.00 S ATOM 0 H CYS A 30 4.726 3.570 -9.493 1.00 0.00 H new ATOM 0 HA CYS A 30 5.232 6.361 -9.515 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.388 4.360 -8.269 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.333 4.198 -9.736 1.00 0.00 H new ATOM 456 N GLU A 31 6.818 6.754 -11.565 1.00 0.00 N ATOM 457 CA GLU A 31 7.309 7.123 -12.888 1.00 0.00 C ATOM 458 C GLU A 31 8.773 6.728 -13.054 1.00 0.00 C ATOM 459 O GLU A 31 9.276 6.624 -14.173 1.00 0.00 O ATOM 460 CB GLU A 31 7.147 8.628 -13.115 1.00 0.00 C ATOM 461 CG GLU A 31 8.167 9.470 -12.367 1.00 0.00 C ATOM 462 CD GLU A 31 7.699 9.857 -10.978 1.00 0.00 C ATOM 463 OE1 GLU A 31 7.446 8.947 -10.162 1.00 0.00 O ATOM 464 OE2 GLU A 31 7.587 11.071 -10.707 1.00 0.00 O ATOM 0 H GLU A 31 7.131 7.367 -10.812 1.00 0.00 H new ATOM 0 HA GLU A 31 6.719 6.585 -13.630 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.228 8.837 -14.182 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.145 8.928 -12.807 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.103 8.916 -12.290 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.377 10.373 -12.940 1.00 0.00 H new ATOM 471 N ARG A 32 9.452 6.510 -11.933 1.00 0.00 N ATOM 472 CA ARG A 32 10.859 6.128 -11.953 1.00 0.00 C ATOM 473 C ARG A 32 11.011 4.611 -11.892 1.00 0.00 C ATOM 474 O ARG A 32 11.600 3.999 -12.784 1.00 0.00 O ATOM 475 CB ARG A 32 11.602 6.773 -10.782 1.00 0.00 C ATOM 476 CG ARG A 32 11.729 8.283 -10.899 1.00 0.00 C ATOM 477 CD ARG A 32 11.853 8.939 -9.533 1.00 0.00 C ATOM 478 NE ARG A 32 12.642 10.167 -9.585 1.00 0.00 N ATOM 479 CZ ARG A 32 13.968 10.193 -9.499 1.00 0.00 C ATOM 480 NH1 ARG A 32 14.648 9.064 -9.358 1.00 0.00 N ATOM 481 NH2 ARG A 32 14.615 11.350 -9.555 1.00 0.00 N ATOM 0 H ARG A 32 9.051 6.591 -10.999 1.00 0.00 H new ATOM 0 HA ARG A 32 11.292 6.482 -12.888 1.00 0.00 H new ATOM 0 HB2 ARG A 32 11.082 6.531 -9.855 1.00 0.00 H new ATOM 0 HB3 ARG A 32 12.599 6.337 -10.711 1.00 0.00 H new ATOM 0 HG2 ARG A 32 12.602 8.530 -11.503 1.00 0.00 H new ATOM 0 HG3 ARG A 32 10.858 8.683 -11.418 1.00 0.00 H new ATOM 0 HD2 ARG A 32 10.859 9.163 -9.147 1.00 0.00 H new ATOM 0 HD3 ARG A 32 12.316 8.240 -8.836 1.00 0.00 H new ATOM 0 HE ARG A 32 12.148 11.053 -9.693 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.154 8.173 -9.315 1.00 0.00 H new ATOM 0 HH12 ARG A 32 15.666 9.086 -9.292 1.00 0.00 H new ATOM 0 HH21 ARG A 32 14.095 12.221 -9.664 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.633 11.369 -9.489 1.00 0.00 H new ATOM 495 N CYS A 33 10.478 4.010 -10.834 1.00 0.00 N ATOM 496 CA CYS A 33 10.555 2.565 -10.655 1.00 0.00 C ATOM 497 C CYS A 33 9.364 1.871 -11.311 1.00 0.00 C ATOM 498 O CYS A 33 9.402 0.670 -11.578 1.00 0.00 O ATOM 499 CB CYS A 33 10.604 2.216 -9.166 1.00 0.00 C ATOM 500 SG CYS A 33 9.156 2.787 -8.220 1.00 0.00 S ATOM 0 H CYS A 33 9.988 4.502 -10.087 1.00 0.00 H new ATOM 0 HA CYS A 33 11.468 2.213 -11.135 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.690 1.135 -9.060 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.503 2.652 -8.731 1.00 0.00 H new ATOM 505 N SER A 34 8.309 2.637 -11.569 1.00 0.00 N ATOM 506 CA SER A 34 7.106 2.096 -12.191 1.00 0.00 C ATOM 507 C SER A 34 6.462 1.039 -11.300 1.00 0.00 C ATOM 508 O SER A 34 6.135 -0.057 -11.755 1.00 0.00 O ATOM 509 CB SER A 34 7.439 1.494 -13.557 1.00 0.00 C ATOM 510 OG SER A 34 7.897 0.159 -13.428 1.00 0.00 O ATOM 0 H SER A 34 8.263 3.634 -11.357 1.00 0.00 H new ATOM 0 HA SER A 34 6.398 2.913 -12.325 1.00 0.00 H new ATOM 0 HB2 SER A 34 6.555 1.519 -14.194 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.202 2.098 -14.048 1.00 0.00 H new ATOM 0 HG SER A 34 8.728 0.147 -12.909 1.00 0.00 H new ATOM 516 N ARG A 35 6.283 1.377 -10.027 1.00 0.00 N ATOM 517 CA ARG A 35 5.680 0.457 -9.070 1.00 0.00 C ATOM 518 C ARG A 35 4.412 1.055 -8.466 1.00 0.00 C ATOM 519 O ARG A 35 4.286 2.272 -8.345 1.00 0.00 O ATOM 520 CB ARG A 35 6.675 0.117 -7.959 1.00 0.00 C ATOM 521 CG ARG A 35 7.788 -0.818 -8.404 1.00 0.00 C ATOM 522 CD ARG A 35 8.486 -1.459 -7.215 1.00 0.00 C ATOM 523 NE ARG A 35 9.718 -2.140 -7.605 1.00 0.00 N ATOM 524 CZ ARG A 35 10.699 -2.428 -6.757 1.00 0.00 C ATOM 525 NH1 ARG A 35 10.593 -2.096 -5.478 1.00 0.00 N ATOM 526 NH2 ARG A 35 11.789 -3.050 -7.188 1.00 0.00 N ATOM 0 H ARG A 35 6.547 2.281 -9.635 1.00 0.00 H new ATOM 0 HA ARG A 35 5.414 -0.457 -9.601 1.00 0.00 H new ATOM 0 HB2 ARG A 35 7.116 1.040 -7.583 1.00 0.00 H new ATOM 0 HB3 ARG A 35 6.137 -0.341 -7.129 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.376 -1.595 -9.048 1.00 0.00 H new ATOM 0 HG3 ARG A 35 8.514 -0.264 -8.998 1.00 0.00 H new ATOM 0 HD2 ARG A 35 8.714 -0.694 -6.473 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.812 -2.172 -6.741 1.00 0.00 H new ATOM 0 HE ARG A 35 9.831 -2.409 -8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.757 -1.618 -5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 35 11.348 -2.318 -4.829 1.00 0.00 H new ATOM 0 HH21 ARG A 35 11.874 -3.307 -8.171 1.00 0.00 H new ATOM 0 HH22 ARG A 35 12.542 -3.271 -6.536 1.00 0.00 H new ATOM 540 N ASN A 36 3.477 0.189 -8.090 1.00 0.00 N ATOM 541 CA ASN A 36 2.219 0.631 -7.500 1.00 0.00 C ATOM 542 C ASN A 36 2.434 1.139 -6.077 1.00 0.00 C ATOM 543 O ASN A 36 3.231 0.582 -5.322 1.00 0.00 O ATOM 544 CB ASN A 36 1.203 -0.513 -7.497 1.00 0.00 C ATOM 545 CG ASN A 36 -0.215 -0.026 -7.267 1.00 0.00 C ATOM 546 OD1 ASN A 36 -0.998 0.108 -8.208 1.00 0.00 O ATOM 547 ND2 ASN A 36 -0.552 0.243 -6.011 1.00 0.00 N ATOM 0 H ASN A 36 3.567 -0.823 -8.183 1.00 0.00 H new ATOM 0 HA ASN A 36 1.831 1.451 -8.105 1.00 0.00 H new ATOM 0 HB2 ASN A 36 1.253 -1.042 -8.449 1.00 0.00 H new ATOM 0 HB3 ASN A 36 1.469 -1.229 -6.720 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.492 0.575 -5.795 1.00 0.00 H new ATOM 0 HD22 ASN A 36 0.129 0.118 -5.262 1.00 0.00 H new ATOM 554 N PHE A 37 1.717 2.198 -5.718 1.00 0.00 N ATOM 555 CA PHE A 37 1.829 2.781 -4.386 1.00 0.00 C ATOM 556 C PHE A 37 0.582 3.589 -4.039 1.00 0.00 C ATOM 557 O PHE A 37 -0.324 3.737 -4.859 1.00 0.00 O ATOM 558 CB PHE A 37 3.069 3.674 -4.300 1.00 0.00 C ATOM 559 CG PHE A 37 4.348 2.958 -4.628 1.00 0.00 C ATOM 560 CD1 PHE A 37 4.825 1.952 -3.803 1.00 0.00 C ATOM 561 CD2 PHE A 37 5.072 3.290 -5.761 1.00 0.00 C ATOM 562 CE1 PHE A 37 6.001 1.292 -4.102 1.00 0.00 C ATOM 563 CE2 PHE A 37 6.250 2.634 -6.065 1.00 0.00 C ATOM 564 CZ PHE A 37 6.714 1.632 -5.235 1.00 0.00 C ATOM 0 H PHE A 37 1.052 2.670 -6.331 1.00 0.00 H new ATOM 0 HA PHE A 37 1.925 1.967 -3.667 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.948 4.516 -4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.141 4.086 -3.294 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.271 1.681 -2.916 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.712 4.071 -6.415 1.00 0.00 H new ATOM 0 HE1 PHE A 37 6.363 0.511 -3.450 1.00 0.00 H new ATOM 0 HE2 PHE A 37 6.807 2.904 -6.950 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.632 1.115 -5.472 1.00 0.00 H new ATOM 574 N CYS A 38 0.542 4.109 -2.816 1.00 0.00 N ATOM 575 CA CYS A 38 -0.593 4.900 -2.358 1.00 0.00 C ATOM 576 C CYS A 38 -0.272 6.391 -2.407 1.00 0.00 C ATOM 577 O CYS A 38 0.879 6.794 -2.237 1.00 0.00 O ATOM 578 CB CYS A 38 -0.981 4.497 -0.934 1.00 0.00 C ATOM 579 SG CYS A 38 0.270 4.914 0.323 1.00 0.00 S ATOM 0 H CYS A 38 1.283 3.996 -2.125 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.433 4.705 -3.025 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.920 4.985 -0.673 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.162 3.422 -0.908 1.00 0.00 H new ATOM 584 N ILE A 39 -1.297 7.204 -2.640 1.00 0.00 N ATOM 585 CA ILE A 39 -1.124 8.650 -2.710 1.00 0.00 C ATOM 586 C ILE A 39 -0.039 9.121 -1.748 1.00 0.00 C ATOM 587 O ILE A 39 0.770 9.987 -2.082 1.00 0.00 O ATOM 588 CB ILE A 39 -2.436 9.390 -2.389 1.00 0.00 C ATOM 589 CG1 ILE A 39 -3.416 9.265 -3.557 1.00 0.00 C ATOM 590 CG2 ILE A 39 -2.156 10.853 -2.079 1.00 0.00 C ATOM 591 CD1 ILE A 39 -4.801 9.786 -3.242 1.00 0.00 C ATOM 0 H ILE A 39 -2.256 6.886 -2.783 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.826 8.883 -3.732 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.889 8.933 -1.509 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.018 9.808 -4.414 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.488 8.217 -3.849 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -3.093 11.363 -1.854 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.490 10.922 -1.219 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.685 11.324 -2.942 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.442 9.666 -4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.219 9.226 -2.405 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.741 10.842 -2.979 1.00 0.00 H new ATOM 603 N LYS A 40 -0.026 8.544 -0.551 1.00 0.00 N ATOM 604 CA LYS A 40 0.961 8.901 0.461 1.00 0.00 C ATOM 605 C LYS A 40 2.371 8.559 -0.010 1.00 0.00 C ATOM 606 O LYS A 40 3.288 9.374 0.099 1.00 0.00 O ATOM 607 CB LYS A 40 0.661 8.176 1.775 1.00 0.00 C ATOM 608 CG LYS A 40 -0.326 8.913 2.664 1.00 0.00 C ATOM 609 CD LYS A 40 -1.762 8.548 2.327 1.00 0.00 C ATOM 610 CE LYS A 40 -2.103 7.140 2.790 1.00 0.00 C ATOM 611 NZ LYS A 40 -2.650 7.129 4.175 1.00 0.00 N ATOM 0 H LYS A 40 -0.689 7.826 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 40 0.902 9.977 0.626 1.00 0.00 H new ATOM 0 HB2 LYS A 40 0.266 7.185 1.552 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.593 8.032 2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.125 8.674 3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.187 9.988 2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.440 9.261 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.915 8.625 1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.831 6.700 2.108 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.209 6.517 2.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.870 6.151 4.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.946 7.526 4.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.517 7.702 4.210 1.00 0.00 H new ATOM 625 N HIS A 41 2.537 7.349 -0.535 1.00 0.00 N ATOM 626 CA HIS A 41 3.836 6.900 -1.025 1.00 0.00 C ATOM 627 C HIS A 41 3.883 6.935 -2.550 1.00 0.00 C ATOM 628 O HIS A 41 4.736 6.298 -3.168 1.00 0.00 O ATOM 629 CB HIS A 41 4.132 5.486 -0.526 1.00 0.00 C ATOM 630 CG HIS A 41 4.113 5.361 0.967 1.00 0.00 C ATOM 631 ND1 HIS A 41 3.755 4.201 1.621 1.00 0.00 N ATOM 632 CD2 HIS A 41 4.412 6.260 1.934 1.00 0.00 C ATOM 633 CE1 HIS A 41 3.833 4.392 2.926 1.00 0.00 C ATOM 634 NE2 HIS A 41 4.230 5.633 3.142 1.00 0.00 N ATOM 0 H HIS A 41 1.789 6.662 -0.632 1.00 0.00 H new ATOM 0 HA HIS A 41 4.597 7.579 -0.640 1.00 0.00 H new ATOM 0 HB2 HIS A 41 3.399 4.799 -0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.109 5.176 -0.896 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.734 7.280 1.783 1.00 0.00 H new ATOM 0 HE1 HIS A 41 3.610 3.658 3.687 1.00 0.00 H new ATOM 0 HE2 HIS A 41 4.378 6.057 4.058 1.00 0.00 H new ATOM 642 N ARG A 42 2.961 7.681 -3.149 1.00 0.00 N ATOM 643 CA ARG A 42 2.897 7.797 -4.601 1.00 0.00 C ATOM 644 C ARG A 42 4.074 8.608 -5.134 1.00 0.00 C ATOM 645 O ARG A 42 4.563 8.360 -6.237 1.00 0.00 O ATOM 646 CB ARG A 42 1.580 8.450 -5.024 1.00 0.00 C ATOM 647 CG ARG A 42 1.663 9.184 -6.352 1.00 0.00 C ATOM 648 CD ARG A 42 1.881 8.220 -7.508 1.00 0.00 C ATOM 649 NE ARG A 42 2.585 8.851 -8.622 1.00 0.00 N ATOM 650 CZ ARG A 42 2.039 9.769 -9.410 1.00 0.00 C ATOM 651 NH1 ARG A 42 0.789 10.163 -9.209 1.00 0.00 N ATOM 652 NH2 ARG A 42 2.744 10.297 -10.403 1.00 0.00 N ATOM 0 H ARG A 42 2.248 8.214 -2.651 1.00 0.00 H new ATOM 0 HA ARG A 42 2.949 6.793 -5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.809 7.683 -5.090 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.267 9.151 -4.250 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.745 9.748 -6.515 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.479 9.906 -6.320 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.452 7.359 -7.159 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.918 7.845 -7.854 1.00 0.00 H new ATOM 0 HE ARG A 42 3.549 8.571 -8.804 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.244 9.760 -8.447 1.00 0.00 H new ATOM 0 HH12 ARG A 42 0.373 10.869 -9.817 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.706 9.997 -10.561 1.00 0.00 H new ATOM 0 HH22 ARG A 42 2.324 11.002 -11.008 1.00 0.00 H new ATOM 666 N HIS A 43 4.524 9.578 -4.345 1.00 0.00 N ATOM 667 CA HIS A 43 5.644 10.425 -4.738 1.00 0.00 C ATOM 668 C HIS A 43 6.974 9.729 -4.465 1.00 0.00 C ATOM 669 O HIS A 43 7.143 9.029 -3.467 1.00 0.00 O ATOM 670 CB HIS A 43 5.590 11.758 -3.990 1.00 0.00 C ATOM 671 CG HIS A 43 6.089 12.918 -4.796 1.00 0.00 C ATOM 672 ND1 HIS A 43 7.387 13.378 -4.729 1.00 0.00 N ATOM 673 CD2 HIS A 43 5.456 13.711 -5.692 1.00 0.00 C ATOM 674 CE1 HIS A 43 7.531 14.405 -5.547 1.00 0.00 C ATOM 675 NE2 HIS A 43 6.374 14.627 -6.144 1.00 0.00 N ATOM 0 H HIS A 43 4.130 9.797 -3.430 1.00 0.00 H new ATOM 0 HA HIS A 43 5.566 10.614 -5.809 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.562 11.953 -3.686 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.182 11.678 -3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.422 13.637 -5.995 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.440 14.967 -5.701 1.00 0.00 H new ATOM 0 HE2 HIS A 43 6.192 15.360 -6.830 1.00 0.00 H new ATOM 683 N PRO A 44 7.943 9.925 -5.372 1.00 0.00 N ATOM 684 CA PRO A 44 9.274 9.325 -5.251 1.00 0.00 C ATOM 685 C PRO A 44 10.084 9.934 -4.111 1.00 0.00 C ATOM 686 O PRO A 44 11.251 9.595 -3.914 1.00 0.00 O ATOM 687 CB PRO A 44 9.929 9.637 -6.599 1.00 0.00 C ATOM 688 CG PRO A 44 9.226 10.857 -7.087 1.00 0.00 C ATOM 689 CD PRO A 44 7.812 10.748 -6.586 1.00 0.00 C ATOM 0 HA PRO A 44 9.221 8.260 -5.024 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.999 9.814 -6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 44 9.814 8.808 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.705 11.761 -6.710 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.251 10.913 -8.175 1.00 0.00 H new ATOM 0 HD2 PRO A 44 7.388 11.727 -6.364 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.160 10.278 -7.322 1.00 0.00 H new ATOM 697 N LEU A 45 9.457 10.836 -3.363 1.00 0.00 N ATOM 698 CA LEU A 45 10.119 11.493 -2.242 1.00 0.00 C ATOM 699 C LEU A 45 9.668 10.892 -0.914 1.00 0.00 C ATOM 700 O LEU A 45 10.438 10.830 0.044 1.00 0.00 O ATOM 701 CB LEU A 45 9.827 12.994 -2.260 1.00 0.00 C ATOM 702 CG LEU A 45 10.542 13.804 -3.342 1.00 0.00 C ATOM 703 CD1 LEU A 45 10.019 15.232 -3.374 1.00 0.00 C ATOM 704 CD2 LEU A 45 12.046 13.791 -3.112 1.00 0.00 C ATOM 0 H LEU A 45 8.491 11.129 -3.513 1.00 0.00 H new ATOM 0 HA LEU A 45 11.193 11.336 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 45 8.753 13.133 -2.380 1.00 0.00 H new ATOM 0 HB3 LEU A 45 10.095 13.408 -1.288 1.00 0.00 H new ATOM 0 HG LEU A 45 10.338 13.342 -4.308 1.00 0.00 H new ATOM 0 HD11 LEU A 45 10.540 15.793 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 45 8.950 15.223 -3.588 1.00 0.00 H new ATOM 0 HD13 LEU A 45 10.192 15.705 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU A 45 12.538 14.372 -3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 45 12.269 14.227 -2.138 1.00 0.00 H new ATOM 0 HD23 LEU A 45 12.410 12.764 -3.141 1.00 0.00 H new ATOM 716 N ASP A 46 8.417 10.448 -0.867 1.00 0.00 N ATOM 717 CA ASP A 46 7.864 9.848 0.342 1.00 0.00 C ATOM 718 C ASP A 46 8.261 8.380 0.451 1.00 0.00 C ATOM 719 O ASP A 46 8.251 7.802 1.538 1.00 0.00 O ATOM 720 CB ASP A 46 6.340 9.979 0.350 1.00 0.00 C ATOM 721 CG ASP A 46 5.882 11.424 0.375 1.00 0.00 C ATOM 722 OD1 ASP A 46 6.634 12.293 -0.114 1.00 0.00 O ATOM 723 OD2 ASP A 46 4.772 11.686 0.883 1.00 0.00 O ATOM 0 H ASP A 46 7.767 10.492 -1.652 1.00 0.00 H new ATOM 0 HA ASP A 46 8.272 10.380 1.201 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.932 9.487 -0.533 1.00 0.00 H new ATOM 0 HB3 ASP A 46 5.938 9.459 1.220 1.00 0.00 H new ATOM 728 N HIS A 47 8.611 7.781 -0.684 1.00 0.00 N ATOM 729 CA HIS A 47 9.011 6.379 -0.716 1.00 0.00 C ATOM 730 C HIS A 47 10.371 6.218 -1.389 1.00 0.00 C ATOM 731 O HIS A 47 10.519 6.483 -2.582 1.00 0.00 O ATOM 732 CB HIS A 47 7.963 5.543 -1.451 1.00 0.00 C ATOM 733 CG HIS A 47 8.151 5.519 -2.937 1.00 0.00 C ATOM 734 ND1 HIS A 47 7.444 6.332 -3.798 1.00 0.00 N ATOM 735 CD2 HIS A 47 8.973 4.775 -3.713 1.00 0.00 C ATOM 736 CE1 HIS A 47 7.822 6.087 -5.040 1.00 0.00 C ATOM 737 NE2 HIS A 47 8.749 5.147 -5.016 1.00 0.00 N ATOM 0 H HIS A 47 8.625 8.245 -1.592 1.00 0.00 H new ATOM 0 HA HIS A 47 9.089 6.026 0.312 1.00 0.00 H new ATOM 0 HB2 HIS A 47 7.994 4.521 -1.072 1.00 0.00 H new ATOM 0 HB3 HIS A 47 6.972 5.937 -1.225 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.740 7.015 -3.520 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.674 4.028 -3.371 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.438 6.573 -5.925 1.00 0.00 H new ATOM 745 N ASP A 48 11.360 5.782 -0.617 1.00 0.00 N ATOM 746 CA ASP A 48 12.708 5.586 -1.139 1.00 0.00 C ATOM 747 C ASP A 48 12.669 4.894 -2.498 1.00 0.00 C ATOM 748 O ASP A 48 12.551 3.671 -2.581 1.00 0.00 O ATOM 749 CB ASP A 48 13.543 4.762 -0.157 1.00 0.00 C ATOM 750 CG ASP A 48 13.339 5.195 1.281 1.00 0.00 C ATOM 751 OD1 ASP A 48 13.028 6.383 1.505 1.00 0.00 O ATOM 752 OD2 ASP A 48 13.492 4.345 2.184 1.00 0.00 O ATOM 0 H ASP A 48 11.254 5.557 0.372 1.00 0.00 H new ATOM 0 HA ASP A 48 13.169 6.566 -1.263 1.00 0.00 H new ATOM 0 HB2 ASP A 48 13.281 3.709 -0.257 1.00 0.00 H new ATOM 0 HB3 ASP A 48 14.598 4.854 -0.415 1.00 0.00 H new ATOM 757 N CYS A 49 12.766 5.684 -3.561 1.00 0.00 N ATOM 758 CA CYS A 49 12.741 5.150 -4.917 1.00 0.00 C ATOM 759 C CYS A 49 14.147 4.790 -5.387 1.00 0.00 C ATOM 760 O CYS A 49 15.060 5.615 -5.337 1.00 0.00 O ATOM 761 CB CYS A 49 12.115 6.164 -5.876 1.00 0.00 C ATOM 762 SG CYS A 49 11.685 5.478 -7.508 1.00 0.00 S ATOM 0 H CYS A 49 12.863 6.698 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 49 12.136 4.243 -4.912 1.00 0.00 H new ATOM 0 HB2 CYS A 49 11.215 6.574 -5.418 1.00 0.00 H new ATOM 0 HB3 CYS A 49 12.808 6.994 -6.014 1.00 0.00 H new ATOM 767 N SER A 50 14.315 3.553 -5.843 1.00 0.00 N ATOM 768 CA SER A 50 15.610 3.082 -6.319 1.00 0.00 C ATOM 769 C SER A 50 15.798 3.410 -7.797 1.00 0.00 C ATOM 770 O SER A 50 16.873 3.837 -8.218 1.00 0.00 O ATOM 771 CB SER A 50 15.740 1.574 -6.099 1.00 0.00 C ATOM 772 OG SER A 50 17.087 1.153 -6.232 1.00 0.00 O ATOM 0 H SER A 50 13.570 2.858 -5.893 1.00 0.00 H new ATOM 0 HA SER A 50 16.386 3.593 -5.750 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.371 1.315 -5.107 1.00 0.00 H new ATOM 0 HB3 SER A 50 15.117 1.043 -6.819 1.00 0.00 H new ATOM 0 HG SER A 50 17.143 0.186 -6.085 1.00 0.00 H new ATOM 778 N GLY A 51 14.744 3.208 -8.581 1.00 0.00 N ATOM 779 CA GLY A 51 14.812 3.487 -10.003 1.00 0.00 C ATOM 780 C GLY A 51 15.422 2.344 -10.790 1.00 0.00 C ATOM 781 O GLY A 51 16.545 1.922 -10.514 1.00 0.00 O ATOM 0 H GLY A 51 13.843 2.856 -8.256 1.00 0.00 H new ATOM 0 HA2 GLY A 51 13.809 3.688 -10.379 1.00 0.00 H new ATOM 0 HA3 GLY A 51 15.400 4.390 -10.165 1.00 0.00 H new ATOM 785 N GLU A 52 14.680 1.840 -11.771 1.00 0.00 N ATOM 786 CA GLU A 52 15.155 0.736 -12.597 1.00 0.00 C ATOM 787 C GLU A 52 16.241 1.206 -13.561 1.00 0.00 C ATOM 788 O GLU A 52 16.203 2.333 -14.055 1.00 0.00 O ATOM 789 CB GLU A 52 13.994 0.120 -13.381 1.00 0.00 C ATOM 790 CG GLU A 52 13.304 1.099 -14.316 1.00 0.00 C ATOM 791 CD GLU A 52 14.053 1.286 -15.621 1.00 0.00 C ATOM 792 OE1 GLU A 52 14.136 0.315 -16.403 1.00 0.00 O ATOM 793 OE2 GLU A 52 14.557 2.403 -15.861 1.00 0.00 O ATOM 0 H GLU A 52 13.749 2.178 -12.013 1.00 0.00 H new ATOM 0 HA GLU A 52 15.581 -0.020 -11.938 1.00 0.00 H new ATOM 0 HB2 GLU A 52 14.366 -0.724 -13.962 1.00 0.00 H new ATOM 0 HB3 GLU A 52 13.261 -0.276 -12.678 1.00 0.00 H new ATOM 0 HG2 GLU A 52 12.296 0.744 -14.528 1.00 0.00 H new ATOM 0 HG3 GLU A 52 13.204 2.063 -13.817 1.00 0.00 H new ATOM 800 N GLY A 53 17.209 0.334 -13.824 1.00 0.00 N ATOM 801 CA GLY A 53 18.292 0.677 -14.727 1.00 0.00 C ATOM 802 C GLY A 53 18.490 -0.359 -15.816 1.00 0.00 C ATOM 803 O GLY A 53 17.522 -0.897 -16.354 1.00 0.00 O ATOM 0 H GLY A 53 17.263 -0.604 -13.428 1.00 0.00 H new ATOM 0 HA2 GLY A 53 18.087 1.645 -15.184 1.00 0.00 H new ATOM 0 HA3 GLY A 53 19.216 0.782 -14.158 1.00 0.00 H new ATOM 807 N HIS A 54 19.748 -0.639 -16.142 1.00 0.00 N ATOM 808 CA HIS A 54 20.070 -1.617 -17.175 1.00 0.00 C ATOM 809 C HIS A 54 20.263 -3.004 -16.569 1.00 0.00 C ATOM 810 O HIS A 54 20.878 -3.167 -15.515 1.00 0.00 O ATOM 811 CB HIS A 54 21.332 -1.197 -17.929 1.00 0.00 C ATOM 812 CG HIS A 54 22.601 -1.571 -17.228 1.00 0.00 C ATOM 813 ND1 HIS A 54 22.772 -1.451 -15.865 1.00 0.00 N ATOM 814 CD2 HIS A 54 23.765 -2.068 -17.709 1.00 0.00 C ATOM 815 CE1 HIS A 54 23.986 -1.855 -15.538 1.00 0.00 C ATOM 816 NE2 HIS A 54 24.609 -2.235 -16.638 1.00 0.00 N ATOM 0 H HIS A 54 20.560 -0.203 -15.706 1.00 0.00 H new ATOM 0 HA HIS A 54 19.235 -1.658 -17.874 1.00 0.00 H new ATOM 0 HB2 HIS A 54 21.324 -1.656 -18.918 1.00 0.00 H new ATOM 0 HB3 HIS A 54 21.314 -0.117 -18.078 1.00 0.00 H new ATOM 0 HD2 HIS A 54 23.988 -2.291 -18.742 1.00 0.00 H new ATOM 0 HE1 HIS A 54 24.399 -1.872 -14.540 1.00 0.00 H new ATOM 0 HE2 HIS A 54 25.562 -2.594 -16.685 1.00 0.00 H new ATOM 824 N PRO A 55 19.725 -4.028 -17.248 1.00 0.00 N ATOM 825 CA PRO A 55 19.825 -5.418 -16.795 1.00 0.00 C ATOM 826 C PRO A 55 21.245 -5.963 -16.906 1.00 0.00 C ATOM 827 O PRO A 55 21.500 -7.129 -16.602 1.00 0.00 O ATOM 828 CB PRO A 55 18.889 -6.169 -17.745 1.00 0.00 C ATOM 829 CG PRO A 55 18.846 -5.331 -18.976 1.00 0.00 C ATOM 830 CD PRO A 55 18.978 -3.907 -18.512 1.00 0.00 C ATOM 0 HA PRO A 55 19.561 -5.524 -15.743 1.00 0.00 H new ATOM 0 HB2 PRO A 55 19.263 -7.170 -17.960 1.00 0.00 H new ATOM 0 HB3 PRO A 55 17.896 -6.287 -17.311 1.00 0.00 H new ATOM 0 HG2 PRO A 55 19.655 -5.596 -19.657 1.00 0.00 H new ATOM 0 HG3 PRO A 55 17.912 -5.480 -19.517 1.00 0.00 H new ATOM 0 HD2 PRO A 55 19.514 -3.296 -19.238 1.00 0.00 H new ATOM 0 HD3 PRO A 55 18.004 -3.442 -18.360 1.00 0.00 H new ATOM 838 N THR A 56 22.168 -5.112 -17.343 1.00 0.00 N ATOM 839 CA THR A 56 23.563 -5.509 -17.494 1.00 0.00 C ATOM 840 C THR A 56 23.675 -6.896 -18.115 1.00 0.00 C ATOM 841 O THR A 56 24.552 -7.681 -17.751 1.00 0.00 O ATOM 842 CB THR A 56 24.298 -5.504 -16.140 1.00 0.00 C ATOM 843 OG1 THR A 56 25.701 -5.708 -16.344 1.00 0.00 O ATOM 844 CG2 THR A 56 23.751 -6.587 -15.223 1.00 0.00 C ATOM 0 H THR A 56 21.975 -4.144 -17.599 1.00 0.00 H new ATOM 0 HA THR A 56 24.030 -4.779 -18.155 1.00 0.00 H new ATOM 0 HB THR A 56 24.137 -4.535 -15.667 1.00 0.00 H new ATOM 0 HG1 THR A 56 25.838 -6.488 -16.921 1.00 0.00 H new ATOM 0 HG21 THR A 56 24.285 -6.564 -14.273 1.00 0.00 H new ATOM 0 HG22 THR A 56 22.690 -6.412 -15.046 1.00 0.00 H new ATOM 0 HG23 THR A 56 23.885 -7.562 -15.691 1.00 0.00 H new ATOM 852 N SER A 57 22.784 -7.193 -19.055 1.00 0.00 N ATOM 853 CA SER A 57 22.781 -8.488 -19.725 1.00 0.00 C ATOM 854 C SER A 57 22.689 -8.317 -21.238 1.00 0.00 C ATOM 855 O SER A 57 22.206 -7.297 -21.730 1.00 0.00 O ATOM 856 CB SER A 57 21.615 -9.343 -19.225 1.00 0.00 C ATOM 857 OG SER A 57 21.517 -10.551 -19.959 1.00 0.00 O ATOM 0 H SER A 57 22.054 -6.554 -19.370 1.00 0.00 H new ATOM 0 HA SER A 57 23.718 -8.992 -19.490 1.00 0.00 H new ATOM 0 HB2 SER A 57 21.752 -9.567 -18.167 1.00 0.00 H new ATOM 0 HB3 SER A 57 20.684 -8.783 -19.315 1.00 0.00 H new ATOM 0 HG SER A 57 20.765 -11.080 -19.619 1.00 0.00 H new ATOM 863 N SER A 58 23.157 -9.322 -21.971 1.00 0.00 N ATOM 864 CA SER A 58 23.132 -9.282 -23.428 1.00 0.00 C ATOM 865 C SER A 58 21.732 -9.583 -23.956 1.00 0.00 C ATOM 866 O SER A 58 21.236 -8.904 -24.854 1.00 0.00 O ATOM 867 CB SER A 58 24.132 -10.286 -24.005 1.00 0.00 C ATOM 868 OG SER A 58 23.817 -11.608 -23.604 1.00 0.00 O ATOM 0 H SER A 58 23.558 -10.174 -21.579 1.00 0.00 H new ATOM 0 HA SER A 58 23.413 -8.277 -23.743 1.00 0.00 H new ATOM 0 HB2 SER A 58 24.129 -10.222 -25.093 1.00 0.00 H new ATOM 0 HB3 SER A 58 25.139 -10.032 -23.674 1.00 0.00 H new ATOM 0 HG SER A 58 24.470 -12.230 -23.987 1.00 0.00 H new ATOM 874 N GLY A 59 21.100 -10.606 -23.389 1.00 0.00 N ATOM 875 CA GLY A 59 19.763 -10.980 -23.815 1.00 0.00 C ATOM 876 C GLY A 59 19.774 -11.891 -25.026 1.00 0.00 C ATOM 877 O GLY A 59 20.635 -11.789 -25.899 1.00 0.00 O ATOM 0 H GLY A 59 21.489 -11.182 -22.643 1.00 0.00 H new ATOM 0 HA2 GLY A 59 19.250 -11.479 -22.993 1.00 0.00 H new ATOM 0 HA3 GLY A 59 19.194 -10.080 -24.047 1.00 0.00 H new ATOM 881 N PRO A 60 18.799 -12.810 -25.088 1.00 0.00 N ATOM 882 CA PRO A 60 18.678 -13.762 -26.196 1.00 0.00 C ATOM 883 C PRO A 60 18.259 -13.087 -27.497 1.00 0.00 C ATOM 884 O PRO A 60 18.597 -13.553 -28.586 1.00 0.00 O ATOM 885 CB PRO A 60 17.588 -14.726 -25.718 1.00 0.00 C ATOM 886 CG PRO A 60 16.778 -13.932 -24.753 1.00 0.00 C ATOM 887 CD PRO A 60 17.738 -12.990 -24.082 1.00 0.00 C ATOM 0 HA PRO A 60 19.627 -14.248 -26.421 1.00 0.00 H new ATOM 0 HB2 PRO A 60 16.979 -15.079 -26.550 1.00 0.00 H new ATOM 0 HB3 PRO A 60 18.019 -15.607 -25.242 1.00 0.00 H new ATOM 0 HG2 PRO A 60 15.988 -13.384 -25.266 1.00 0.00 H new ATOM 0 HG3 PRO A 60 16.294 -14.581 -24.023 1.00 0.00 H new ATOM 0 HD2 PRO A 60 17.261 -12.044 -23.828 1.00 0.00 H new ATOM 0 HD3 PRO A 60 18.130 -13.409 -23.155 1.00 0.00 H new ATOM 895 N SER A 61 17.522 -11.988 -27.378 1.00 0.00 N ATOM 896 CA SER A 61 17.055 -11.250 -28.546 1.00 0.00 C ATOM 897 C SER A 61 17.116 -9.746 -28.299 1.00 0.00 C ATOM 898 O SER A 61 17.257 -9.298 -27.161 1.00 0.00 O ATOM 899 CB SER A 61 15.624 -11.663 -28.897 1.00 0.00 C ATOM 900 OG SER A 61 15.550 -13.048 -29.190 1.00 0.00 O ATOM 0 H SER A 61 17.235 -11.588 -26.484 1.00 0.00 H new ATOM 0 HA SER A 61 17.711 -11.490 -29.383 1.00 0.00 H new ATOM 0 HB2 SER A 61 14.960 -11.428 -28.065 1.00 0.00 H new ATOM 0 HB3 SER A 61 15.276 -11.088 -29.755 1.00 0.00 H new ATOM 0 HG SER A 61 14.625 -13.287 -29.409 1.00 0.00 H new ATOM 906 N SER A 62 17.009 -8.971 -29.374 1.00 0.00 N ATOM 907 CA SER A 62 17.055 -7.517 -29.276 1.00 0.00 C ATOM 908 C SER A 62 18.427 -7.049 -28.800 1.00 0.00 C ATOM 909 O SER A 62 18.534 -6.154 -27.962 1.00 0.00 O ATOM 910 CB SER A 62 15.972 -7.014 -28.319 1.00 0.00 C ATOM 911 OG SER A 62 15.739 -5.628 -28.497 1.00 0.00 O ATOM 0 H SER A 62 16.890 -9.326 -30.323 1.00 0.00 H new ATOM 0 HA SER A 62 16.873 -7.104 -30.268 1.00 0.00 H new ATOM 0 HB2 SER A 62 15.048 -7.566 -28.488 1.00 0.00 H new ATOM 0 HB3 SER A 62 16.274 -7.206 -27.289 1.00 0.00 H new ATOM 0 HG SER A 62 16.583 -5.139 -28.398 1.00 0.00 H new ATOM 917 N GLY A 63 19.476 -7.660 -29.342 1.00 0.00 N ATOM 918 CA GLY A 63 20.827 -7.294 -28.962 1.00 0.00 C ATOM 919 C GLY A 63 21.116 -5.824 -29.193 1.00 0.00 C ATOM 920 O GLY A 63 22.112 -5.320 -28.676 1.00 0.00 O ATOM 0 H GLY A 63 19.414 -8.403 -30.038 1.00 0.00 H new ATOM 0 HA2 GLY A 63 20.982 -7.530 -27.909 1.00 0.00 H new ATOM 0 HA3 GLY A 63 21.537 -7.894 -29.531 1.00 0.00 H new TER 924 GLY A 63 HETATM 925 ZN ZN A 201 1.866 3.248 0.649 1.00 0.00 ZN HETATM 926 ZN ZN A 401 9.433 4.931 -7.272 1.00 0.00 ZN