USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 563 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 Set 1.1: A 34 LYS NZ :NH3+ -171:sc= -1.17 (180deg=-1.65) USER MOD Set 1.2: A 38 ASN : amide:sc= -2.49 K(o=-6.7,f=-14!) USER MOD Set 1.3: A 63 MET CE :methyl 171:sc= -3.08! (180deg=-3.42!) USER MOD Set 2.1: A 53 THR OG1 : rot -178:sc= 0.193 USER MOD Set 2.2: A 55 GLN : amide:sc= -1.92 K(o=-1.7,f=-1.2!) USER MOD Set 3.1: A 48 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 52 ASN : amide:sc= -1.42 K(o=-1.4,f=-4.1!) USER MOD Single : A 1 MET CE :methyl -159:sc= -0.192 (180deg=-0.802) USER MOD Single : A 1 MET N :NH3+ -169:sc= -0.214 (180deg=-0.481) USER MOD Single : A 5 HIS : no HE2:sc= -5.18 K(o=-5.2,f=-11!) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0595 (180deg=-0.279) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.427 USER MOD Single : A 29 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.48) USER MOD Single : A 43 THR OG1 : rot -74:sc= -0.212 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= -0.169 USER MOD Single : A 64 SER OG : rot -105:sc= -0.247 USER MOD Single : A 72 LYS NZ :NH3+ 174:sc= -0.313 (180deg=-0.399) USER MOD Single : A 75 ASN : amide:sc= -2.1 K(o=-2.1,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.037 5.974 16.644 1.00 10.15 N ATOM 2 CA MET A 1 10.107 5.603 15.207 1.00 9.29 C ATOM 3 C MET A 1 8.713 5.467 14.596 1.00 8.34 C ATOM 4 O MET A 1 8.576 5.240 13.393 1.00 7.76 O ATOM 5 CB MET A 1 10.873 4.288 15.042 1.00 9.20 C ATOM 6 CG MET A 1 12.295 4.340 15.577 1.00 10.16 C ATOM 7 SD MET A 1 13.174 2.780 15.366 1.00 10.60 S ATOM 8 CE MET A 1 12.130 1.672 16.310 1.00 10.46 C ATOM 0 H1 MET A 1 10.985 6.239 16.981 1.00 10.15 H new ATOM 0 H2 MET A 1 9.389 6.779 16.764 1.00 10.15 H new ATOM 0 H3 MET A 1 9.688 5.164 17.195 1.00 10.15 H new ATOM 0 HA MET A 1 10.632 6.401 14.682 1.00 9.29 H new ATOM 0 HB2 MET A 1 10.330 3.494 15.555 1.00 9.20 H new ATOM 0 HB3 MET A 1 10.901 4.024 13.985 1.00 9.20 H new ATOM 0 HG2 MET A 1 12.842 5.133 15.067 1.00 10.16 H new ATOM 0 HG3 MET A 1 12.272 4.599 16.636 1.00 10.16 H new ATOM 0 HE1 MET A 1 12.700 0.787 16.592 1.00 10.46 H new ATOM 0 HE2 MET A 1 11.780 2.180 17.209 1.00 10.46 H new ATOM 0 HE3 MET A 1 11.274 1.374 15.704 1.00 10.46 H new ATOM 18 N ASP A 2 7.680 5.615 15.424 1.00 8.30 N ATOM 19 CA ASP A 2 6.304 5.502 14.954 1.00 7.59 C ATOM 20 C ASP A 2 6.027 6.509 13.843 1.00 7.57 C ATOM 21 O ASP A 2 5.371 6.191 12.850 1.00 6.80 O ATOM 22 CB ASP A 2 5.329 5.723 16.112 1.00 7.98 C ATOM 23 CG ASP A 2 5.515 4.711 17.225 1.00 8.24 C ATOM 24 OD1 ASP A 2 6.315 4.981 18.145 1.00 8.51 O ATOM 25 OD2 ASP A 2 4.860 3.648 17.178 1.00 8.43 O1- ATOM 0 H ASP A 2 7.771 5.813 16.420 1.00 8.30 H new ATOM 0 HA ASP A 2 6.162 4.498 14.555 1.00 7.59 H new ATOM 0 HB2 ASP A 2 5.466 6.728 16.512 1.00 7.98 H new ATOM 0 HB3 ASP A 2 4.307 5.665 15.739 1.00 7.98 H new ATOM 30 N TRP A 3 6.540 7.721 14.012 1.00 8.50 N ATOM 31 CA TRP A 3 6.346 8.775 13.022 1.00 8.71 C ATOM 32 C TRP A 3 6.946 8.369 11.680 1.00 8.22 C ATOM 33 O TRP A 3 6.408 8.702 10.627 1.00 7.87 O ATOM 34 CB TRP A 3 6.984 10.081 13.501 1.00 9.94 C ATOM 35 CG TRP A 3 6.748 10.363 14.953 1.00 10.24 C ATOM 36 CD1 TRP A 3 5.780 9.818 15.745 1.00 10.46 C ATOM 37 CD2 TRP A 3 7.495 11.254 15.788 1.00 10.62 C ATOM 38 NE1 TRP A 3 5.883 10.309 17.022 1.00 10.93 N ATOM 39 CE2 TRP A 3 6.927 11.196 17.074 1.00 11.03 C ATOM 40 CE3 TRP A 3 8.591 12.096 15.574 1.00 10.86 C ATOM 41 CZ2 TRP A 3 7.416 11.946 18.139 1.00 11.64 C ATOM 42 CZ3 TRP A 3 9.076 12.840 16.633 1.00 11.49 C ATOM 43 CH2 TRP A 3 8.489 12.761 17.902 1.00 11.85 C ATOM 0 H TRP A 3 7.093 7.999 14.823 1.00 8.50 H new ATOM 0 HA TRP A 3 5.274 8.929 12.895 1.00 8.71 H new ATOM 0 HB2 TRP A 3 8.058 10.041 13.316 1.00 9.94 H new ATOM 0 HB3 TRP A 3 6.590 10.907 12.910 1.00 9.94 H new ATOM 0 HD1 TRP A 3 5.040 9.104 15.415 1.00 10.46 H new ATOM 0 HE1 TRP A 3 5.281 10.055 17.805 1.00 10.93 H new ATOM 0 HE3 TRP A 3 9.050 12.164 14.599 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 6.964 11.887 19.118 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 9.922 13.493 16.479 1.00 11.49 H new ATOM 0 HH2 TRP A 3 8.891 13.355 18.709 1.00 11.85 H new ATOM 54 N ARG A 4 8.058 7.641 11.729 1.00 8.33 N ATOM 55 CA ARG A 4 8.734 7.189 10.517 1.00 8.12 C ATOM 56 C ARG A 4 7.906 6.136 9.785 1.00 6.96 C ATOM 57 O ARG A 4 7.787 6.166 8.556 1.00 6.66 O ATOM 58 CB ARG A 4 10.114 6.624 10.859 1.00 8.77 C ATOM 59 CG ARG A 4 10.889 6.133 9.646 1.00 9.20 C ATOM 60 CD ARG A 4 12.269 5.629 10.032 1.00 9.68 C ATOM 61 NE ARG A 4 13.096 6.687 10.611 1.00 10.56 N ATOM 62 CZ ARG A 4 13.126 6.985 11.909 1.00 11.36 C ATOM 63 NH1 ARG A 4 12.362 6.321 12.769 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 13.918 7.952 12.347 1.00 12.22 N ATOM 0 H ARG A 4 8.510 7.351 12.596 1.00 8.33 H new ATOM 0 HA ARG A 4 8.853 8.049 9.858 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.697 7.393 11.365 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.996 5.800 11.562 1.00 8.77 H new ATOM 0 HG2 ARG A 4 10.332 5.334 9.157 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.986 6.943 8.923 1.00 9.20 H new ATOM 0 HD2 ARG A 4 12.170 4.813 10.748 1.00 9.68 H new ATOM 0 HD3 ARG A 4 12.766 5.221 9.151 1.00 9.68 H new ATOM 0 HE ARG A 4 13.687 7.231 9.982 1.00 10.56 H new ATOM 0 HH11 ARG A 4 11.747 5.578 12.437 1.00 11.43 H new ATOM 0 HH12 ARG A 4 12.390 6.554 13.762 1.00 11.43 H new ATOM 0 HH21 ARG A 4 14.504 8.468 11.691 1.00 12.22 H new ATOM 0 HH22 ARG A 4 13.942 8.181 13.341 1.00 12.22 H new ATOM 78 N HIS A 5 7.321 5.212 10.542 1.00 6.40 N ATOM 79 CA HIS A 5 6.509 4.158 9.948 1.00 5.38 C ATOM 80 C HIS A 5 5.291 4.753 9.246 1.00 4.78 C ATOM 81 O HIS A 5 4.882 4.303 8.162 1.00 4.11 O ATOM 82 CB HIS A 5 6.062 3.165 11.017 1.00 5.14 C ATOM 83 CG HIS A 5 7.197 2.461 11.698 1.00 5.76 C ATOM 84 ND1 HIS A 5 7.736 2.887 12.892 1.00 6.25 N ATOM 85 CD2 HIS A 5 7.890 1.351 11.350 1.00 6.22 C ATOM 86 CE1 HIS A 5 8.712 2.072 13.249 1.00 6.80 C ATOM 87 NE2 HIS A 5 8.825 1.131 12.332 1.00 6.78 N ATOM 0 H HIS A 5 7.394 5.172 11.559 1.00 6.40 H new ATOM 0 HA HIS A 5 7.116 3.632 9.211 1.00 5.38 H new ATOM 0 HB2 HIS A 5 5.471 3.692 11.766 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.408 2.423 10.560 1.00 5.14 H new ATOM 0 HD1 HIS A 5 7.429 3.705 13.419 1.00 6.25 H new ATOM 0 HD2 HIS A 5 7.736 0.751 10.465 1.00 6.22 H new ATOM 0 HE1 HIS A 5 9.315 2.161 14.140 1.00 6.80 H new ATOM 96 N LYS A 6 4.754 5.822 9.815 1.00 5.27 N ATOM 97 CA LYS A 6 3.605 6.464 9.211 1.00 5.05 C ATOM 98 C LYS A 6 4.095 7.568 8.294 1.00 5.54 C ATOM 99 O LYS A 6 3.317 8.203 7.567 1.00 5.47 O ATOM 100 CB LYS A 6 2.666 7.036 10.278 1.00 5.70 C ATOM 101 CG LYS A 6 1.852 5.982 11.012 1.00 5.45 C ATOM 102 CD LYS A 6 2.726 5.112 11.901 1.00 6.10 C ATOM 103 CE LYS A 6 1.898 4.096 12.669 1.00 6.27 C ATOM 104 NZ LYS A 6 0.917 4.750 13.578 1.00 6.56 N1+ ATOM 0 H LYS A 6 5.089 6.253 10.676 1.00 5.27 H new ATOM 0 HA LYS A 6 3.040 5.726 8.641 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.255 7.596 11.004 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.984 7.744 9.806 1.00 5.70 H new ATOM 0 HG2 LYS A 6 1.088 6.469 11.618 1.00 5.45 H new ATOM 0 HG3 LYS A 6 1.332 5.355 10.288 1.00 5.45 H new ATOM 0 HD2 LYS A 6 3.466 4.594 11.291 1.00 6.10 H new ATOM 0 HD3 LYS A 6 3.275 5.741 12.602 1.00 6.10 H new ATOM 0 HE2 LYS A 6 1.368 3.454 11.966 1.00 6.27 H new ATOM 0 HE3 LYS A 6 2.560 3.454 13.251 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 0.556 4.052 14.259 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 1.383 5.526 14.091 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 0.126 5.130 13.020 1.00 6.56 H new ATOM 118 N ALA A 7 5.407 7.764 8.309 1.00 6.18 N ATOM 119 CA ALA A 7 6.038 8.748 7.453 1.00 6.81 C ATOM 120 C ALA A 7 5.943 8.242 6.042 1.00 6.18 C ATOM 121 O ALA A 7 5.586 8.970 5.118 1.00 6.24 O ATOM 122 CB ALA A 7 7.490 8.985 7.847 1.00 7.83 C ATOM 0 H ALA A 7 6.053 7.250 8.908 1.00 6.18 H new ATOM 0 HA ALA A 7 5.531 9.708 7.553 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.930 9.729 7.183 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.534 9.345 8.875 1.00 7.83 H new ATOM 0 HB3 ALA A 7 8.046 8.051 7.765 1.00 7.83 H new ATOM 128 N VAL A 8 6.260 6.962 5.893 1.00 5.69 N ATOM 129 CA VAL A 8 6.177 6.325 4.606 1.00 5.34 C ATOM 130 C VAL A 8 4.716 5.977 4.330 1.00 4.24 C ATOM 131 O VAL A 8 4.326 5.768 3.181 1.00 4.15 O ATOM 132 CB VAL A 8 7.087 5.084 4.502 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.410 4.792 3.044 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.372 5.290 5.297 1.00 6.55 C ATOM 0 H VAL A 8 6.575 6.355 6.650 1.00 5.69 H new ATOM 0 HA VAL A 8 6.540 7.018 3.847 1.00 5.34 H new ATOM 0 HB VAL A 8 6.556 4.230 4.924 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.053 3.914 2.983 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.486 4.604 2.497 1.00 5.75 H new ATOM 0 HG13 VAL A 8 7.923 5.649 2.606 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.000 4.403 5.210 1.00 6.55 H new ATOM 0 HG22 VAL A 8 8.908 6.154 4.904 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.128 5.461 6.345 1.00 6.55 H new ATOM 144 N CYS A 9 3.898 5.920 5.404 1.00 3.54 N ATOM 145 CA CYS A 9 2.461 5.671 5.244 1.00 2.62 C ATOM 146 C CYS A 9 1.884 6.679 4.259 1.00 2.96 C ATOM 147 O CYS A 9 1.485 6.333 3.150 1.00 2.62 O ATOM 148 CB CYS A 9 1.706 5.838 6.571 1.00 2.45 C ATOM 149 SG CYS A 9 1.383 4.301 7.486 1.00 1.43 S ATOM 0 H CYS A 9 4.206 6.041 6.369 1.00 3.54 H new ATOM 0 HA CYS A 9 2.342 4.647 4.889 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.278 6.509 7.212 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.753 6.327 6.368 1.00 2.45 H new ATOM 154 N ARG A 10 1.850 7.938 4.695 1.00 3.85 N ATOM 155 CA ARG A 10 1.321 9.035 3.882 1.00 4.48 C ATOM 156 C ARG A 10 2.227 9.364 2.696 1.00 4.75 C ATOM 157 O ARG A 10 1.779 9.939 1.704 1.00 4.85 O ATOM 158 CB ARG A 10 1.126 10.285 4.744 1.00 5.52 C ATOM 159 CG ARG A 10 -0.176 10.299 5.531 1.00 6.10 C ATOM 160 CD ARG A 10 -0.336 9.053 6.389 1.00 6.70 C ATOM 161 NE ARG A 10 -0.997 7.969 5.665 1.00 6.91 N ATOM 162 CZ ARG A 10 -1.616 6.949 6.259 1.00 7.57 C ATOM 163 NH1 ARG A 10 -1.649 6.864 7.584 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 -2.199 6.011 5.526 1.00 7.93 N ATOM 0 H ARG A 10 2.185 8.226 5.614 1.00 3.85 H new ATOM 0 HA ARG A 10 0.361 8.707 3.484 1.00 4.48 H new ATOM 0 HB2 ARG A 10 1.960 10.367 5.441 1.00 5.52 H new ATOM 0 HB3 ARG A 10 1.160 11.165 4.102 1.00 5.52 H new ATOM 0 HG2 ARG A 10 -0.206 11.184 6.167 1.00 6.10 H new ATOM 0 HG3 ARG A 10 -1.016 10.374 4.841 1.00 6.10 H new ATOM 0 HD2 ARG A 10 0.644 8.718 6.727 1.00 6.70 H new ATOM 0 HD3 ARG A 10 -0.914 9.299 7.280 1.00 6.70 H new ATOM 0 HE ARG A 10 -0.984 7.995 4.645 1.00 6.91 H new ATOM 0 HH11 ARG A 10 -1.199 7.582 8.152 1.00 8.09 H new ATOM 0 HH12 ARG A 10 -2.124 6.081 8.033 1.00 8.09 H new ATOM 0 HH21 ARG A 10 -2.174 6.070 4.508 1.00 7.93 H new ATOM 0 HH22 ARG A 10 -2.673 5.230 5.980 1.00 7.93 H new ATOM 178 N ASP A 11 3.497 8.997 2.804 1.00 5.06 N ATOM 179 CA ASP A 11 4.473 9.272 1.749 1.00 5.61 C ATOM 180 C ASP A 11 4.443 8.218 0.642 1.00 5.08 C ATOM 181 O ASP A 11 5.327 8.191 -0.214 1.00 5.61 O ATOM 182 CB ASP A 11 5.882 9.381 2.332 1.00 6.59 C ATOM 183 CG ASP A 11 6.097 10.681 3.082 1.00 7.41 C ATOM 184 OD1 ASP A 11 7.141 11.329 2.858 1.00 7.77 O ATOM 185 OD2 ASP A 11 5.218 11.055 3.888 1.00 7.89 O1- ATOM 0 H ASP A 11 3.880 8.507 3.612 1.00 5.06 H new ATOM 0 HA ASP A 11 4.195 10.226 1.301 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.060 8.542 3.005 1.00 6.59 H new ATOM 0 HB3 ASP A 11 6.613 9.304 1.527 1.00 6.59 H new ATOM 190 N GLU A 12 3.431 7.354 0.649 1.00 4.19 N ATOM 191 CA GLU A 12 3.322 6.313 -0.358 1.00 3.98 C ATOM 192 C GLU A 12 2.708 6.889 -1.638 1.00 3.29 C ATOM 193 O GLU A 12 3.014 8.020 -2.015 1.00 3.16 O ATOM 194 CB GLU A 12 2.475 5.158 0.190 1.00 3.93 C ATOM 195 CG GLU A 12 1.022 5.531 0.453 1.00 4.52 C ATOM 196 CD GLU A 12 0.244 4.412 1.118 1.00 5.23 C ATOM 197 OE1 GLU A 12 0.235 4.353 2.365 1.00 5.69 O ATOM 198 OE2 GLU A 12 -0.356 3.594 0.390 1.00 5.68 O1- ATOM 0 H GLU A 12 2.680 7.357 1.339 1.00 4.19 H new ATOM 0 HA GLU A 12 4.313 5.930 -0.601 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.505 4.330 -0.518 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.922 4.800 1.118 1.00 3.93 H new ATOM 0 HG2 GLU A 12 0.987 6.418 1.085 1.00 4.52 H new ATOM 0 HG3 GLU A 12 0.541 5.792 -0.490 1.00 4.52 H new ATOM 205 N ASP A 13 1.849 6.127 -2.308 1.00 3.08 N ATOM 206 CA ASP A 13 1.234 6.593 -3.543 1.00 2.63 C ATOM 207 C ASP A 13 -0.256 6.834 -3.337 1.00 1.80 C ATOM 208 O ASP A 13 -0.980 5.934 -2.911 1.00 1.58 O ATOM 209 CB ASP A 13 1.461 5.592 -4.693 1.00 2.89 C ATOM 210 CG ASP A 13 1.209 6.220 -6.048 1.00 3.75 C ATOM 211 OD1 ASP A 13 2.195 6.550 -6.739 1.00 4.07 O ATOM 212 OD2 ASP A 13 0.028 6.389 -6.414 1.00 4.38 O1- ATOM 0 H ASP A 13 1.565 5.191 -2.018 1.00 3.08 H new ATOM 0 HA ASP A 13 1.708 7.535 -3.818 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.484 5.217 -4.651 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.802 4.734 -4.563 1.00 2.89 H new ATOM 217 N PRO A 14 -0.742 8.056 -3.633 1.00 1.83 N ATOM 218 CA PRO A 14 -2.157 8.392 -3.471 1.00 1.75 C ATOM 219 C PRO A 14 -3.047 7.383 -4.180 1.00 1.81 C ATOM 220 O PRO A 14 -4.213 7.209 -3.829 1.00 2.21 O ATOM 221 CB PRO A 14 -2.290 9.781 -4.114 1.00 2.45 C ATOM 222 CG PRO A 14 -1.017 10.003 -4.863 1.00 2.84 C ATOM 223 CD PRO A 14 0.030 9.191 -4.156 1.00 2.56 C ATOM 0 HA PRO A 14 -2.467 8.380 -2.426 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -3.150 9.822 -4.783 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.438 10.551 -3.356 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -1.117 9.690 -5.902 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.750 11.060 -4.873 1.00 2.84 H new ATOM 0 HD2 PRO A 14 0.818 8.866 -4.835 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.511 9.756 -3.358 1.00 2.56 H new ATOM 231 N GLU A 15 -2.482 6.718 -5.183 1.00 1.83 N ATOM 232 CA GLU A 15 -3.209 5.714 -5.939 1.00 2.05 C ATOM 233 C GLU A 15 -3.425 4.452 -5.098 1.00 1.84 C ATOM 234 O GLU A 15 -4.304 3.644 -5.397 1.00 2.30 O ATOM 235 CB GLU A 15 -2.454 5.388 -7.234 1.00 2.31 C ATOM 236 CG GLU A 15 -2.229 6.599 -8.124 1.00 3.05 C ATOM 237 CD GLU A 15 -3.527 7.250 -8.562 1.00 4.04 C ATOM 238 OE1 GLU A 15 -4.061 6.855 -9.620 1.00 4.57 O ATOM 239 OE2 GLU A 15 -4.007 8.154 -7.847 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.519 6.860 -5.489 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.190 6.111 -6.199 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.489 4.948 -6.982 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -3.012 4.636 -7.791 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.622 7.330 -7.590 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -1.663 6.298 -9.005 1.00 3.05 H new ATOM 246 N LEU A 16 -2.620 4.287 -4.046 1.00 1.54 N ATOM 247 CA LEU A 16 -2.748 3.129 -3.159 1.00 1.99 C ATOM 248 C LEU A 16 -3.990 3.256 -2.284 1.00 2.62 C ATOM 249 O LEU A 16 -4.401 2.299 -1.626 1.00 3.26 O ATOM 250 CB LEU A 16 -1.480 2.951 -2.302 1.00 2.13 C ATOM 251 CG LEU A 16 -0.187 2.817 -3.118 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.768 1.776 -2.551 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.516 2.443 -4.531 1.00 2.38 C ATOM 0 H LEU A 16 -1.877 4.936 -3.789 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.861 2.237 -3.775 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.386 3.804 -1.630 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.597 2.065 -1.678 1.00 2.13 H new ATOM 0 HG LEU A 16 0.311 3.786 -3.073 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.663 1.728 -3.171 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.046 2.053 -1.534 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.280 0.801 -2.542 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.405 2.349 -5.106 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -1.049 1.492 -4.541 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -1.144 3.215 -4.975 1.00 2.38 H new ATOM 265 N PHE A 17 -4.583 4.445 -2.283 1.00 2.64 N ATOM 266 CA PHE A 17 -5.795 4.696 -1.520 1.00 3.41 C ATOM 267 C PHE A 17 -7.007 4.735 -2.451 1.00 3.84 C ATOM 268 O PHE A 17 -8.150 4.756 -1.996 1.00 4.59 O ATOM 269 CB PHE A 17 -5.679 6.015 -0.754 1.00 3.49 C ATOM 270 CG PHE A 17 -4.518 6.057 0.197 1.00 3.24 C ATOM 271 CD1 PHE A 17 -4.663 5.633 1.509 1.00 3.31 C ATOM 272 CD2 PHE A 17 -3.280 6.520 -0.220 1.00 3.50 C ATOM 273 CE1 PHE A 17 -3.596 5.670 2.386 1.00 3.33 C ATOM 274 CE2 PHE A 17 -2.210 6.561 0.652 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.367 6.135 1.957 1.00 3.33 C ATOM 0 H PHE A 17 -4.240 5.252 -2.805 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.927 3.886 -0.803 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.583 6.833 -1.468 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.601 6.184 -0.197 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -5.621 5.270 1.850 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -3.151 6.853 -1.239 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -3.722 5.336 3.405 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -1.251 6.926 0.314 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.531 6.165 2.640 1.00 3.33 H new ATOM 285 N PHE A 18 -6.748 4.745 -3.762 1.00 3.47 N ATOM 286 CA PHE A 18 -7.817 4.779 -4.754 1.00 3.96 C ATOM 287 C PHE A 18 -7.596 3.717 -5.833 1.00 3.55 C ATOM 288 O PHE A 18 -6.573 3.727 -6.517 1.00 2.91 O ATOM 289 CB PHE A 18 -7.897 6.165 -5.397 1.00 4.23 C ATOM 290 CG PHE A 18 -8.267 7.254 -4.429 1.00 4.89 C ATOM 291 CD1 PHE A 18 -7.364 7.682 -3.470 1.00 5.32 C ATOM 292 CD2 PHE A 18 -9.517 7.849 -4.482 1.00 5.32 C ATOM 293 CE1 PHE A 18 -7.701 8.684 -2.581 1.00 5.95 C ATOM 294 CE2 PHE A 18 -9.860 8.850 -3.594 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.951 9.269 -2.642 1.00 6.17 C ATOM 0 H PHE A 18 -5.808 4.730 -4.157 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.757 4.564 -4.246 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.934 6.403 -5.849 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.631 6.141 -6.203 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -6.386 7.227 -3.417 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -10.231 7.527 -5.226 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -6.988 9.010 -1.839 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -10.838 9.305 -3.644 1.00 5.93 H new ATOM 0 HZ PHE A 18 -9.217 10.052 -1.947 1.00 6.17 H new ATOM 305 N PRO A 19 -8.553 2.783 -6.002 1.00 4.05 N ATOM 306 CA PRO A 19 -8.447 1.717 -7.008 1.00 3.82 C ATOM 307 C PRO A 19 -8.328 2.264 -8.430 1.00 3.22 C ATOM 308 O PRO A 19 -9.042 3.191 -8.809 1.00 3.47 O ATOM 309 CB PRO A 19 -9.756 0.934 -6.850 1.00 4.70 C ATOM 310 CG PRO A 19 -10.253 1.276 -5.488 1.00 5.41 C ATOM 311 CD PRO A 19 -9.803 2.685 -5.229 1.00 5.00 C ATOM 0 HA PRO A 19 -7.552 1.113 -6.857 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.479 1.216 -7.615 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.588 -0.138 -6.950 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.339 1.197 -5.437 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -9.848 0.593 -4.741 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.542 3.412 -5.564 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.636 2.866 -4.167 1.00 5.00 H new ATOM 319 N VAL A 20 -7.419 1.683 -9.211 1.00 2.75 N ATOM 320 CA VAL A 20 -7.208 2.106 -10.590 1.00 2.39 C ATOM 321 C VAL A 20 -8.274 1.537 -11.516 1.00 2.36 C ATOM 322 O VAL A 20 -8.865 0.494 -11.236 1.00 2.67 O ATOM 323 CB VAL A 20 -5.826 1.672 -11.103 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.554 2.254 -12.482 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.750 2.083 -10.118 1.00 2.90 C ATOM 0 H VAL A 20 -6.817 0.917 -8.910 1.00 2.75 H new ATOM 0 HA VAL A 20 -7.271 3.194 -10.594 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.814 0.586 -11.193 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.570 1.933 -12.825 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -6.314 1.904 -13.181 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.583 3.342 -12.430 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.775 1.770 -10.492 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.762 3.166 -9.997 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.938 1.609 -9.155 1.00 2.90 H new ATOM 335 N GLY A 21 -8.510 2.233 -12.619 1.00 2.42 N ATOM 336 CA GLY A 21 -9.502 1.789 -13.577 1.00 2.52 C ATOM 337 C GLY A 21 -9.625 2.706 -14.783 1.00 2.65 C ATOM 338 O GLY A 21 -10.300 2.365 -15.755 1.00 3.01 O ATOM 0 H GLY A 21 -8.031 3.099 -12.868 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -9.245 0.786 -13.917 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -10.470 1.720 -13.081 1.00 2.52 H new ATOM 342 N ASN A 22 -8.976 3.869 -14.732 1.00 2.69 N ATOM 343 CA ASN A 22 -9.041 4.817 -15.836 1.00 3.11 C ATOM 344 C ASN A 22 -7.655 5.165 -16.384 1.00 3.00 C ATOM 345 O ASN A 22 -7.549 5.741 -17.467 1.00 3.47 O ATOM 346 CB ASN A 22 -9.754 6.094 -15.390 1.00 3.74 C ATOM 347 CG ASN A 22 -11.173 5.831 -14.926 1.00 3.98 C ATOM 348 OD1 ASN A 22 -12.115 5.870 -15.718 1.00 4.04 O ATOM 349 ND2 ASN A 22 -11.334 5.563 -13.636 1.00 4.46 N ATOM 0 H ASN A 22 -8.405 4.173 -13.944 1.00 2.69 H new ATOM 0 HA ASN A 22 -9.603 4.339 -16.639 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -9.190 6.558 -14.581 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.770 6.805 -16.216 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -12.267 5.379 -13.266 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -10.525 5.541 -13.015 1.00 4.46 H new ATOM 356 N SER A 23 -6.594 4.826 -15.650 1.00 2.51 N ATOM 357 CA SER A 23 -5.245 5.135 -16.112 1.00 2.53 C ATOM 358 C SER A 23 -4.278 3.976 -15.913 1.00 2.10 C ATOM 359 O SER A 23 -4.478 3.115 -15.055 1.00 1.90 O ATOM 360 CB SER A 23 -4.713 6.367 -15.378 1.00 2.85 C ATOM 361 OG SER A 23 -4.662 6.143 -13.980 1.00 2.71 O ATOM 0 H SER A 23 -6.642 4.347 -14.751 1.00 2.51 H new ATOM 0 HA SER A 23 -5.312 5.328 -17.183 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.717 6.613 -15.747 1.00 2.85 H new ATOM 0 HB3 SER A 23 -5.352 7.225 -15.589 1.00 2.85 H new ATOM 0 HG SER A 23 -4.317 6.944 -13.533 1.00 2.71 H new ATOM 367 N GLY A 24 -3.224 3.974 -16.723 1.00 2.24 N ATOM 368 CA GLY A 24 -2.195 2.959 -16.623 1.00 1.95 C ATOM 369 C GLY A 24 -1.098 3.382 -15.669 1.00 1.72 C ATOM 370 O GLY A 24 -0.646 2.590 -14.843 1.00 1.47 O ATOM 0 H GLY A 24 -3.065 4.667 -17.455 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.636 2.023 -16.281 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.770 2.770 -17.609 1.00 1.95 H new ATOM 374 N PRO A 25 -0.643 4.643 -15.763 1.00 1.91 N ATOM 375 CA PRO A 25 0.376 5.184 -14.872 1.00 1.84 C ATOM 376 C PRO A 25 0.039 4.918 -13.421 1.00 1.53 C ATOM 377 O PRO A 25 0.922 4.853 -12.575 1.00 1.42 O ATOM 378 CB PRO A 25 0.379 6.681 -15.176 1.00 2.19 C ATOM 379 CG PRO A 25 -0.086 6.768 -16.587 1.00 2.48 C ATOM 380 CD PRO A 25 -1.070 5.644 -16.765 1.00 2.31 C ATOM 0 HA PRO A 25 1.352 4.725 -15.030 1.00 1.84 H new ATOM 0 HB2 PRO A 25 -0.284 7.225 -14.504 1.00 2.19 H new ATOM 0 HB3 PRO A 25 1.374 7.109 -15.058 1.00 2.19 H new ATOM 0 HG2 PRO A 25 -0.554 7.732 -16.786 1.00 2.48 H new ATOM 0 HG3 PRO A 25 0.749 6.670 -17.281 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -2.093 5.976 -16.589 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -1.036 5.238 -17.776 1.00 2.31 H new ATOM 388 N ALA A 26 -1.247 4.771 -13.135 1.00 1.49 N ATOM 389 CA ALA A 26 -1.679 4.524 -11.765 1.00 1.32 C ATOM 390 C ALA A 26 -1.058 3.245 -11.243 1.00 1.06 C ATOM 391 O ALA A 26 -0.745 3.130 -10.064 1.00 0.93 O ATOM 392 CB ALA A 26 -3.192 4.415 -11.674 1.00 1.52 C ATOM 0 H ALA A 26 -2.000 4.817 -13.821 1.00 1.49 H new ATOM 0 HA ALA A 26 -1.352 5.369 -11.159 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.482 4.231 -10.640 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.645 5.345 -12.018 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.536 3.591 -12.299 1.00 1.52 H new ATOM 398 N LEU A 27 -0.885 2.287 -12.127 1.00 1.12 N ATOM 399 CA LEU A 27 -0.285 1.018 -11.756 1.00 1.08 C ATOM 400 C LEU A 27 1.181 1.217 -11.433 1.00 1.01 C ATOM 401 O LEU A 27 1.699 0.659 -10.466 1.00 0.98 O ATOM 402 CB LEU A 27 -0.421 0.018 -12.898 1.00 1.35 C ATOM 403 CG LEU A 27 -1.855 -0.365 -13.278 1.00 1.62 C ATOM 404 CD1 LEU A 27 -2.718 -0.514 -12.038 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.455 0.659 -14.225 1.00 2.05 C ATOM 0 H LEU A 27 -1.150 2.360 -13.109 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.802 0.631 -10.878 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.071 0.431 -13.779 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.119 -0.890 -12.628 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.823 -1.326 -13.791 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -3.732 -0.786 -12.331 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.304 -1.293 -11.398 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.739 0.430 -11.494 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.473 0.366 -14.481 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.469 1.636 -13.743 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.854 0.711 -15.133 1.00 2.05 H new ATOM 417 N ALA A 28 1.845 2.015 -12.252 1.00 1.16 N ATOM 418 CA ALA A 28 3.251 2.302 -12.040 1.00 1.33 C ATOM 419 C ALA A 28 3.417 3.168 -10.808 1.00 1.26 C ATOM 420 O ALA A 28 4.385 3.034 -10.059 1.00 1.31 O ATOM 421 CB ALA A 28 3.855 2.974 -13.264 1.00 1.68 C ATOM 0 H ALA A 28 1.434 2.473 -13.066 1.00 1.16 H new ATOM 0 HA ALA A 28 3.783 1.364 -11.882 1.00 1.33 H new ATOM 0 HB1 ALA A 28 4.910 3.180 -13.083 1.00 1.68 H new ATOM 0 HB2 ALA A 28 3.757 2.315 -14.126 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.331 3.909 -13.461 1.00 1.68 H new ATOM 427 N GLN A 29 2.454 4.052 -10.608 1.00 1.24 N ATOM 428 CA GLN A 29 2.473 4.954 -9.462 1.00 1.29 C ATOM 429 C GLN A 29 2.224 4.154 -8.194 1.00 1.03 C ATOM 430 O GLN A 29 2.968 4.236 -7.202 1.00 1.10 O ATOM 431 CB GLN A 29 1.386 6.025 -9.630 1.00 1.50 C ATOM 432 CG GLN A 29 1.735 7.087 -10.661 1.00 1.85 C ATOM 433 CD GLN A 29 2.986 7.863 -10.297 1.00 1.88 C ATOM 434 OE1 GLN A 29 4.096 7.485 -10.670 1.00 2.46 O ATOM 435 NE2 GLN A 29 2.812 8.957 -9.564 1.00 2.13 N ATOM 0 H GLN A 29 1.648 4.167 -11.223 1.00 1.24 H new ATOM 0 HA GLN A 29 3.444 5.445 -9.395 1.00 1.29 H new ATOM 0 HB2 GLN A 29 0.453 5.542 -9.919 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.211 6.507 -8.668 1.00 1.50 H new ATOM 0 HG2 GLN A 29 1.876 6.613 -11.632 1.00 1.85 H new ATOM 0 HG3 GLN A 29 0.899 7.779 -10.762 1.00 1.85 H new ATOM 0 HE21 GLN A 29 1.873 9.234 -9.276 1.00 2.13 H new ATOM 0 HE22 GLN A 29 3.617 9.520 -9.289 1.00 2.13 H new ATOM 444 N ILE A 30 1.181 3.346 -8.265 1.00 0.85 N ATOM 445 CA ILE A 30 0.807 2.479 -7.183 1.00 0.87 C ATOM 446 C ILE A 30 1.911 1.485 -6.865 1.00 0.85 C ATOM 447 O ILE A 30 2.232 1.234 -5.703 1.00 1.00 O ATOM 448 CB ILE A 30 -0.482 1.708 -7.526 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.696 2.634 -7.474 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.663 0.528 -6.596 1.00 1.39 C ATOM 451 CD1 ILE A 30 -3.009 1.935 -7.726 1.00 1.41 C ATOM 0 H ILE A 30 0.573 3.279 -9.081 1.00 0.85 H new ATOM 0 HA ILE A 30 0.635 3.107 -6.309 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.391 1.326 -8.543 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.733 3.114 -6.496 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.569 3.425 -8.213 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.579 -0.003 -6.856 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.187 -0.147 -6.694 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.728 0.882 -5.567 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.823 2.658 -7.672 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.994 1.478 -8.716 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.160 1.162 -6.972 1.00 1.41 H new ATOM 463 N ALA A 31 2.486 0.931 -7.907 1.00 0.86 N ATOM 464 CA ALA A 31 3.552 -0.039 -7.764 1.00 1.12 C ATOM 465 C ALA A 31 4.732 0.583 -7.040 1.00 1.15 C ATOM 466 O ALA A 31 5.452 -0.087 -6.306 1.00 1.34 O ATOM 467 CB ALA A 31 3.978 -0.569 -9.124 1.00 1.36 C ATOM 0 H ALA A 31 2.232 1.137 -8.873 1.00 0.86 H new ATOM 0 HA ALA A 31 3.183 -0.877 -7.172 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.780 -1.296 -8.996 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.128 -1.047 -9.611 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.332 0.256 -9.742 1.00 1.36 H new ATOM 473 N ASP A 32 4.891 1.886 -7.219 1.00 1.13 N ATOM 474 CA ASP A 32 6.020 2.596 -6.642 1.00 1.35 C ATOM 475 C ASP A 32 5.878 2.659 -5.148 1.00 1.35 C ATOM 476 O ASP A 32 6.829 2.408 -4.405 1.00 1.51 O ATOM 477 CB ASP A 32 6.141 4.005 -7.224 1.00 1.57 C ATOM 478 CG ASP A 32 6.542 3.999 -8.686 1.00 1.77 C ATOM 479 OD1 ASP A 32 5.978 4.802 -9.459 1.00 1.97 O ATOM 480 OD2 ASP A 32 7.419 3.193 -9.058 1.00 2.21 O1- ATOM 0 H ASP A 32 4.253 2.471 -7.758 1.00 1.13 H new ATOM 0 HA ASP A 32 6.930 2.051 -6.891 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.188 4.522 -7.115 1.00 1.57 H new ATOM 0 HB3 ASP A 32 6.877 4.569 -6.651 1.00 1.57 H new ATOM 485 N ALA A 33 4.680 2.976 -4.704 1.00 1.25 N ATOM 486 CA ALA A 33 4.429 3.049 -3.282 1.00 1.40 C ATOM 487 C ALA A 33 4.594 1.670 -2.658 1.00 1.47 C ATOM 488 O ALA A 33 5.052 1.541 -1.525 1.00 1.68 O ATOM 489 CB ALA A 33 3.061 3.625 -3.009 1.00 1.46 C ATOM 0 H ALA A 33 3.877 3.184 -5.297 1.00 1.25 H new ATOM 0 HA ALA A 33 5.157 3.719 -2.824 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.894 3.671 -1.933 1.00 1.46 H new ATOM 0 HB2 ALA A 33 2.999 4.629 -3.429 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.301 2.992 -3.468 1.00 1.46 H new ATOM 495 N LYS A 34 4.210 0.641 -3.410 1.00 1.40 N ATOM 496 CA LYS A 34 4.330 -0.734 -2.941 1.00 1.66 C ATOM 497 C LYS A 34 5.786 -1.074 -2.617 1.00 1.71 C ATOM 498 O LYS A 34 6.073 -1.644 -1.566 1.00 2.01 O ATOM 499 CB LYS A 34 3.775 -1.701 -3.996 1.00 1.75 C ATOM 500 CG LYS A 34 4.355 -3.110 -3.921 1.00 1.91 C ATOM 501 CD LYS A 34 4.163 -3.729 -2.545 1.00 2.07 C ATOM 502 CE LYS A 34 2.729 -4.176 -2.326 1.00 2.56 C ATOM 503 NZ LYS A 34 2.556 -4.856 -1.013 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.814 0.735 -4.345 1.00 1.40 H new ATOM 0 HA LYS A 34 3.747 -0.838 -2.026 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.692 -1.760 -3.885 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.972 -1.292 -4.987 1.00 1.75 H new ATOM 0 HG2 LYS A 34 3.878 -3.740 -4.672 1.00 1.91 H new ATOM 0 HG3 LYS A 34 5.418 -3.078 -4.160 1.00 1.91 H new ATOM 0 HD2 LYS A 34 4.831 -4.583 -2.433 1.00 2.07 H new ATOM 0 HD3 LYS A 34 4.440 -3.005 -1.778 1.00 2.07 H new ATOM 0 HE2 LYS A 34 2.067 -3.312 -2.378 1.00 2.56 H new ATOM 0 HE3 LYS A 34 2.433 -4.853 -3.128 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 1.607 -5.280 -0.964 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 3.274 -5.602 -0.911 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 2.666 -4.162 -0.246 1.00 2.85 H new ATOM 517 N LEU A 35 6.708 -0.709 -3.506 1.00 1.51 N ATOM 518 CA LEU A 35 8.121 -0.994 -3.270 1.00 1.62 C ATOM 519 C LEU A 35 8.604 -0.233 -2.051 1.00 1.70 C ATOM 520 O LEU A 35 9.421 -0.724 -1.272 1.00 1.88 O ATOM 521 CB LEU A 35 8.974 -0.625 -4.484 1.00 1.54 C ATOM 522 CG LEU A 35 8.924 -1.624 -5.638 1.00 1.68 C ATOM 523 CD1 LEU A 35 9.229 -3.027 -5.142 1.00 2.31 C ATOM 524 CD2 LEU A 35 7.566 -1.577 -6.308 1.00 1.65 C ATOM 0 H LEU A 35 6.507 -0.224 -4.381 1.00 1.51 H new ATOM 0 HA LEU A 35 8.225 -2.065 -3.097 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.652 0.349 -4.853 1.00 1.54 H new ATOM 0 HB3 LEU A 35 10.010 -0.517 -4.162 1.00 1.54 H new ATOM 0 HG LEU A 35 9.683 -1.351 -6.371 1.00 1.68 H new ATOM 0 HD11 LEU A 35 9.189 -3.725 -5.978 1.00 2.31 H new ATOM 0 HD12 LEU A 35 10.225 -3.048 -4.699 1.00 2.31 H new ATOM 0 HD13 LEU A 35 8.492 -3.316 -4.392 1.00 2.31 H new ATOM 0 HD21 LEU A 35 7.541 -2.293 -7.130 1.00 1.65 H new ATOM 0 HD22 LEU A 35 6.793 -1.830 -5.582 1.00 1.65 H new ATOM 0 HD23 LEU A 35 7.386 -0.574 -6.695 1.00 1.65 H new ATOM 536 N VAL A 36 8.086 0.973 -1.898 1.00 1.67 N ATOM 537 CA VAL A 36 8.450 1.823 -0.768 1.00 1.92 C ATOM 538 C VAL A 36 7.893 1.264 0.546 1.00 2.27 C ATOM 539 O VAL A 36 8.598 1.205 1.553 1.00 2.56 O ATOM 540 CB VAL A 36 7.947 3.267 -0.968 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.382 4.151 0.190 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.455 3.827 -2.287 1.00 1.96 C ATOM 0 H VAL A 36 7.412 1.390 -2.540 1.00 1.67 H new ATOM 0 HA VAL A 36 9.539 1.835 -0.714 1.00 1.92 H new ATOM 0 HB VAL A 36 6.857 3.252 -0.995 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.017 5.166 0.030 1.00 2.44 H new ATOM 0 HG12 VAL A 36 7.971 3.760 1.121 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.470 4.162 0.251 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.091 4.847 -2.413 1.00 1.96 H new ATOM 0 HG22 VAL A 36 9.545 3.828 -2.286 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.093 3.208 -3.108 1.00 1.96 H new ATOM 552 N CYS A 37 6.624 0.859 0.527 1.00 2.30 N ATOM 553 CA CYS A 37 5.969 0.303 1.709 1.00 2.78 C ATOM 554 C CYS A 37 6.595 -1.032 2.125 1.00 3.05 C ATOM 555 O CYS A 37 6.355 -1.518 3.230 1.00 3.55 O ATOM 556 CB CYS A 37 4.472 0.105 1.433 1.00 2.92 C ATOM 557 SG CYS A 37 3.388 1.354 2.205 1.00 2.70 S ATOM 0 H CYS A 37 6.027 0.906 -0.299 1.00 2.30 H new ATOM 0 HA CYS A 37 6.104 1.010 2.527 1.00 2.78 H new ATOM 0 HB2 CYS A 37 4.309 0.118 0.355 1.00 2.92 H new ATOM 0 HB3 CYS A 37 4.178 -0.883 1.788 1.00 2.92 H new ATOM 562 N ASN A 38 7.397 -1.621 1.239 1.00 2.91 N ATOM 563 CA ASN A 38 8.034 -2.907 1.516 1.00 3.45 C ATOM 564 C ASN A 38 9.289 -2.773 2.379 1.00 3.36 C ATOM 565 O ASN A 38 9.633 -3.695 3.118 1.00 3.83 O ATOM 566 CB ASN A 38 8.378 -3.620 0.208 1.00 3.70 C ATOM 567 CG ASN A 38 7.150 -4.161 -0.496 1.00 3.92 C ATOM 568 OD1 ASN A 38 6.036 -3.683 -0.283 1.00 4.18 O ATOM 569 ND2 ASN A 38 7.348 -5.165 -1.342 1.00 4.10 N ATOM 0 H ASN A 38 7.621 -1.228 0.325 1.00 2.91 H new ATOM 0 HA ASN A 38 7.315 -3.498 2.083 1.00 3.45 H new ATOM 0 HB2 ASN A 38 8.897 -2.927 -0.454 1.00 3.70 H new ATOM 0 HB3 ASN A 38 9.066 -4.440 0.414 1.00 3.70 H new ATOM 0 HD21 ASN A 38 6.559 -5.571 -1.846 1.00 4.10 H new ATOM 0 HD22 ASN A 38 8.289 -5.531 -1.488 1.00 4.10 H new ATOM 576 N ARG A 39 9.979 -1.637 2.295 1.00 2.85 N ATOM 577 CA ARG A 39 11.196 -1.446 3.083 1.00 2.71 C ATOM 578 C ARG A 39 10.882 -0.908 4.478 1.00 2.32 C ATOM 579 O ARG A 39 11.768 -0.807 5.328 1.00 2.32 O ATOM 580 CB ARG A 39 12.147 -0.488 2.362 1.00 2.85 C ATOM 581 CG ARG A 39 12.491 -0.914 0.942 1.00 3.52 C ATOM 582 CD ARG A 39 13.295 -2.205 0.919 1.00 4.09 C ATOM 583 NE ARG A 39 12.482 -3.366 1.274 1.00 4.53 N ATOM 584 CZ ARG A 39 12.979 -4.584 1.475 1.00 5.23 C ATOM 585 NH1 ARG A 39 14.283 -4.806 1.358 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 12.169 -5.585 1.793 1.00 5.96 N ATOM 0 H ARG A 39 9.723 -0.848 1.701 1.00 2.85 H new ATOM 0 HA ARG A 39 11.674 -2.419 3.194 1.00 2.71 H new ATOM 0 HB2 ARG A 39 11.696 0.504 2.334 1.00 2.85 H new ATOM 0 HB3 ARG A 39 13.068 -0.403 2.939 1.00 2.85 H new ATOM 0 HG2 ARG A 39 11.573 -1.047 0.370 1.00 3.52 H new ATOM 0 HG3 ARG A 39 13.059 -0.123 0.453 1.00 3.52 H new ATOM 0 HD2 ARG A 39 13.719 -2.350 -0.075 1.00 4.09 H new ATOM 0 HD3 ARG A 39 14.131 -2.123 1.613 1.00 4.09 H new ATOM 0 HE ARG A 39 11.475 -3.235 1.374 1.00 4.53 H new ATOM 0 HH11 ARG A 39 14.911 -4.040 1.113 1.00 5.50 H new ATOM 0 HH12 ARG A 39 14.657 -5.742 1.514 1.00 5.50 H new ATOM 0 HH21 ARG A 39 11.166 -5.421 1.883 1.00 5.96 H new ATOM 0 HH22 ARG A 39 12.549 -6.519 1.947 1.00 5.96 H new ATOM 600 N CYS A 40 9.621 -0.564 4.709 1.00 2.21 N ATOM 601 CA CYS A 40 9.181 -0.066 6.006 1.00 2.26 C ATOM 602 C CYS A 40 9.035 -1.227 6.993 1.00 2.61 C ATOM 603 O CYS A 40 8.574 -2.306 6.620 1.00 2.77 O ATOM 604 CB CYS A 40 7.869 0.700 5.830 1.00 2.34 C ATOM 605 SG CYS A 40 6.849 0.905 7.326 1.00 1.86 S ATOM 0 H CYS A 40 8.881 -0.621 4.010 1.00 2.21 H new ATOM 0 HA CYS A 40 9.924 0.618 6.417 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.100 1.689 5.435 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.272 0.187 5.076 1.00 2.34 H new ATOM 610 N PRO A 41 9.422 -1.027 8.266 1.00 2.99 N ATOM 611 CA PRO A 41 9.338 -2.080 9.283 1.00 3.58 C ATOM 612 C PRO A 41 7.922 -2.654 9.432 1.00 3.72 C ATOM 613 O PRO A 41 7.600 -3.662 8.805 1.00 4.42 O ATOM 614 CB PRO A 41 9.807 -1.386 10.570 1.00 4.16 C ATOM 615 CG PRO A 41 10.602 -0.212 10.104 1.00 3.79 C ATOM 616 CD PRO A 41 9.973 0.225 8.811 1.00 3.10 C ATOM 0 HA PRO A 41 9.946 -2.945 9.020 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.961 -1.073 11.181 1.00 4.16 H new ATOM 0 HB3 PRO A 41 10.412 -2.055 11.182 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.580 0.592 10.840 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.648 -0.482 9.958 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.195 0.971 8.973 1.00 3.10 H new ATOM 0 HD3 PRO A 41 10.705 0.670 8.137 1.00 3.10 H new ATOM 624 N VAL A 42 7.081 -2.006 10.247 1.00 3.42 N ATOM 625 CA VAL A 42 5.707 -2.461 10.485 1.00 3.71 C ATOM 626 C VAL A 42 5.169 -1.879 11.791 1.00 3.72 C ATOM 627 O VAL A 42 5.867 -1.860 12.806 1.00 4.29 O ATOM 628 CB VAL A 42 5.600 -4.002 10.559 1.00 4.48 C ATOM 629 CG1 VAL A 42 6.517 -4.551 11.640 1.00 4.82 C ATOM 630 CG2 VAL A 42 4.160 -4.430 10.806 1.00 5.23 C ATOM 0 H VAL A 42 7.331 -1.158 10.756 1.00 3.42 H new ATOM 0 HA VAL A 42 5.117 -2.112 9.638 1.00 3.71 H new ATOM 0 HB VAL A 42 5.917 -4.413 9.601 1.00 4.48 H new ATOM 0 HG11 VAL A 42 6.427 -5.637 11.676 1.00 4.82 H new ATOM 0 HG12 VAL A 42 7.548 -4.279 11.415 1.00 4.82 H new ATOM 0 HG13 VAL A 42 6.234 -4.131 12.605 1.00 4.82 H new ATOM 0 HG21 VAL A 42 4.107 -5.518 10.855 1.00 5.23 H new ATOM 0 HG22 VAL A 42 3.811 -4.007 11.748 1.00 5.23 H new ATOM 0 HG23 VAL A 42 3.529 -4.072 9.992 1.00 5.23 H new ATOM 640 N THR A 43 3.929 -1.405 11.761 1.00 3.43 N ATOM 641 CA THR A 43 3.304 -0.827 12.946 1.00 3.73 C ATOM 642 C THR A 43 1.894 -1.337 13.157 1.00 3.66 C ATOM 643 O THR A 43 1.309 -1.987 12.286 1.00 3.29 O ATOM 644 CB THR A 43 3.222 0.704 12.865 1.00 3.96 C ATOM 645 OG1 THR A 43 2.445 1.093 11.726 1.00 3.69 O ATOM 646 CG2 THR A 43 4.597 1.322 12.789 1.00 4.50 C ATOM 0 H THR A 43 3.337 -1.409 10.931 1.00 3.43 H new ATOM 0 HA THR A 43 3.941 -1.130 13.777 1.00 3.73 H new ATOM 0 HB THR A 43 2.739 1.066 13.773 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.967 0.950 10.909 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.506 2.407 12.733 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.167 1.052 13.678 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.112 0.955 11.902 1.00 4.50 H new ATOM 654 N THR A 44 1.347 -1.015 14.322 1.00 4.35 N ATOM 655 CA THR A 44 -0.011 -1.393 14.652 1.00 4.63 C ATOM 656 C THR A 44 -0.949 -0.861 13.578 1.00 3.94 C ATOM 657 O THR A 44 -2.019 -1.416 13.341 1.00 4.00 O ATOM 658 CB THR A 44 -0.440 -0.841 16.026 1.00 5.70 C ATOM 659 OG1 THR A 44 0.473 -1.283 17.038 1.00 6.41 O ATOM 660 CG2 THR A 44 -1.849 -1.294 16.378 1.00 6.27 C ATOM 0 H THR A 44 1.829 -0.491 15.053 1.00 4.35 H new ATOM 0 HA THR A 44 -0.060 -2.481 14.700 1.00 4.63 H new ATOM 0 HB THR A 44 -0.428 0.248 15.974 1.00 5.70 H new ATOM 0 HG1 THR A 44 0.195 -0.927 17.908 1.00 6.41 H new ATOM 0 HG21 THR A 44 -2.128 -0.891 17.352 1.00 6.27 H new ATOM 0 HG22 THR A 44 -2.547 -0.933 15.622 1.00 6.27 H new ATOM 0 HG23 THR A 44 -1.883 -2.383 16.412 1.00 6.27 H new ATOM 668 N GLU A 45 -0.535 0.233 12.933 1.00 3.59 N ATOM 669 CA GLU A 45 -1.332 0.832 11.871 1.00 3.30 C ATOM 670 C GLU A 45 -1.551 -0.175 10.750 1.00 2.69 C ATOM 671 O GLU A 45 -2.660 -0.321 10.233 1.00 2.95 O ATOM 672 CB GLU A 45 -0.636 2.080 11.320 1.00 3.58 C ATOM 673 CG GLU A 45 -1.411 2.769 10.209 1.00 3.98 C ATOM 674 CD GLU A 45 -2.783 3.233 10.656 1.00 4.30 C ATOM 675 OE1 GLU A 45 -2.894 4.379 11.139 1.00 4.58 O ATOM 676 OE2 GLU A 45 -3.748 2.450 10.522 1.00 4.71 O1- ATOM 0 H GLU A 45 0.342 0.716 13.129 1.00 3.59 H new ATOM 0 HA GLU A 45 -2.298 1.122 12.284 1.00 3.30 H new ATOM 0 HB2 GLU A 45 -0.479 2.787 12.134 1.00 3.58 H new ATOM 0 HB3 GLU A 45 0.349 1.801 10.945 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -0.841 3.626 9.851 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -1.519 2.084 9.368 1.00 3.98 H new ATOM 683 N CYS A 46 -0.479 -0.869 10.381 1.00 2.29 N ATOM 684 CA CYS A 46 -0.536 -1.868 9.322 1.00 2.34 C ATOM 685 C CYS A 46 -1.335 -3.094 9.761 1.00 2.72 C ATOM 686 O CYS A 46 -2.180 -3.594 9.014 1.00 3.24 O ATOM 687 CB CYS A 46 0.881 -2.281 8.916 1.00 2.42 C ATOM 688 SG CYS A 46 1.235 -2.062 7.144 1.00 2.25 S ATOM 0 H CYS A 46 0.443 -0.756 10.802 1.00 2.29 H new ATOM 0 HA CYS A 46 -1.042 -1.425 8.464 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.598 -1.699 9.494 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.033 -3.327 9.180 1.00 2.42 H new ATOM 693 N LEU A 47 -1.076 -3.570 10.977 1.00 2.97 N ATOM 694 CA LEU A 47 -1.782 -4.739 11.498 1.00 3.78 C ATOM 695 C LEU A 47 -3.265 -4.438 11.638 1.00 4.19 C ATOM 696 O LEU A 47 -4.116 -5.224 11.223 1.00 4.73 O ATOM 697 CB LEU A 47 -1.215 -5.167 12.852 1.00 4.40 C ATOM 698 CG LEU A 47 0.187 -5.775 12.814 1.00 4.55 C ATOM 699 CD1 LEU A 47 1.222 -4.704 12.522 1.00 4.85 C ATOM 700 CD2 LEU A 47 0.496 -6.474 14.129 1.00 5.05 C ATOM 0 H LEU A 47 -0.389 -3.169 11.615 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.643 -5.557 10.791 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -1.198 -4.299 13.510 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.895 -5.892 13.299 1.00 4.40 H new ATOM 0 HG LEU A 47 0.224 -6.514 12.014 1.00 4.55 H new ATOM 0 HD11 LEU A 47 2.215 -5.154 12.499 1.00 4.85 H new ATOM 0 HD12 LEU A 47 1.009 -4.245 11.557 1.00 4.85 H new ATOM 0 HD13 LEU A 47 1.187 -3.942 13.301 1.00 4.85 H new ATOM 0 HD21 LEU A 47 1.498 -6.902 14.087 1.00 5.05 H new ATOM 0 HD22 LEU A 47 0.443 -5.754 14.945 1.00 5.05 H new ATOM 0 HD23 LEU A 47 -0.231 -7.268 14.299 1.00 5.05 H new ATOM 712 N SER A 48 -3.563 -3.289 12.230 1.00 4.20 N ATOM 713 CA SER A 48 -4.941 -2.865 12.426 1.00 4.87 C ATOM 714 C SER A 48 -5.643 -2.706 11.087 1.00 4.81 C ATOM 715 O SER A 48 -6.836 -2.981 10.958 1.00 5.48 O ATOM 716 CB SER A 48 -4.991 -1.548 13.205 1.00 5.23 C ATOM 717 OG SER A 48 -6.328 -1.123 13.404 1.00 5.85 O ATOM 0 H SER A 48 -2.866 -2.633 12.583 1.00 4.20 H new ATOM 0 HA SER A 48 -5.457 -3.632 13.003 1.00 4.87 H new ATOM 0 HB2 SER A 48 -4.499 -1.674 14.169 1.00 5.23 H new ATOM 0 HB3 SER A 48 -4.439 -0.780 12.663 1.00 5.23 H new ATOM 0 HG SER A 48 -6.332 -0.281 13.905 1.00 5.85 H new ATOM 723 N TRP A 49 -4.890 -2.264 10.093 1.00 4.23 N ATOM 724 CA TRP A 49 -5.426 -2.068 8.752 1.00 4.59 C ATOM 725 C TRP A 49 -5.933 -3.390 8.187 1.00 4.95 C ATOM 726 O TRP A 49 -7.035 -3.462 7.643 1.00 5.71 O ATOM 727 CB TRP A 49 -4.361 -1.475 7.830 1.00 4.34 C ATOM 728 CG TRP A 49 -4.854 -1.215 6.440 1.00 5.19 C ATOM 729 CD1 TRP A 49 -4.802 -2.071 5.378 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.476 -0.017 5.960 1.00 5.86 C ATOM 731 NE1 TRP A 49 -5.353 -1.479 4.267 1.00 6.60 N ATOM 732 CE2 TRP A 49 -5.773 -0.217 4.599 1.00 6.66 C ATOM 733 CE3 TRP A 49 -5.810 1.206 6.550 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.389 0.759 3.819 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -6.420 2.174 5.775 1.00 7.03 C ATOM 736 CH2 TRP A 49 -6.705 1.945 4.424 1.00 7.67 C ATOM 0 H TRP A 49 -3.901 -2.033 10.188 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.260 -1.369 8.813 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -3.999 -0.541 8.259 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.511 -2.156 7.784 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -4.388 -3.068 5.407 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -5.436 -1.909 3.346 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -5.595 1.391 7.592 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.609 0.586 2.776 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -6.681 3.123 6.219 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -7.185 2.721 3.846 1.00 7.67 H new ATOM 747 N ALA A 50 -5.120 -4.432 8.320 1.00 4.62 N ATOM 748 CA ALA A 50 -5.496 -5.754 7.833 1.00 5.25 C ATOM 749 C ALA A 50 -6.710 -6.275 8.593 1.00 5.86 C ATOM 750 O ALA A 50 -7.597 -6.901 8.012 1.00 6.61 O ATOM 751 CB ALA A 50 -4.329 -6.720 7.967 1.00 5.08 C ATOM 0 H ALA A 50 -4.200 -4.388 8.759 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.758 -5.673 6.778 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -4.626 -7.702 7.599 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -3.485 -6.354 7.383 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -4.039 -6.797 9.015 1.00 5.08 H new ATOM 757 N LEU A 51 -6.741 -6.010 9.894 1.00 5.70 N ATOM 758 CA LEU A 51 -7.848 -6.445 10.736 1.00 6.44 C ATOM 759 C LEU A 51 -9.115 -5.667 10.408 1.00 6.99 C ATOM 760 O LEU A 51 -10.223 -6.199 10.478 1.00 7.73 O ATOM 761 CB LEU A 51 -7.495 -6.271 12.215 1.00 6.49 C ATOM 762 CG LEU A 51 -6.315 -7.115 12.703 1.00 6.39 C ATOM 763 CD1 LEU A 51 -6.056 -6.866 14.179 1.00 6.17 C ATOM 764 CD2 LEU A 51 -6.576 -8.592 12.446 1.00 6.43 C ATOM 0 H LEU A 51 -6.012 -5.496 10.388 1.00 5.70 H new ATOM 0 HA LEU A 51 -8.029 -7.501 10.538 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -7.271 -5.220 12.398 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -8.372 -6.519 12.814 1.00 6.49 H new ATOM 0 HG LEU A 51 -5.426 -6.821 12.146 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -5.214 -7.474 14.508 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -5.825 -5.812 14.335 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -6.943 -7.132 14.754 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -5.727 -9.178 12.799 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -7.476 -8.900 12.978 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -6.712 -8.757 11.377 1.00 6.43 H new ATOM 776 N ASN A 52 -8.938 -4.404 10.049 1.00 6.71 N ATOM 777 CA ASN A 52 -10.061 -3.540 9.705 1.00 7.39 C ATOM 778 C ASN A 52 -10.669 -3.940 8.369 1.00 7.94 C ATOM 779 O ASN A 52 -11.866 -3.763 8.138 1.00 8.70 O ATOM 780 CB ASN A 52 -9.619 -2.076 9.664 1.00 7.10 C ATOM 781 CG ASN A 52 -9.334 -1.518 11.045 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.964 -2.254 11.960 1.00 7.08 O ATOM 783 ND2 ASN A 52 -9.506 -0.211 11.202 1.00 7.21 N ATOM 0 H ASN A 52 -8.025 -3.952 9.988 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.822 -3.657 10.477 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.724 -1.987 9.048 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.396 -1.478 9.187 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -9.330 0.221 12.109 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -9.814 0.361 10.416 1.00 7.21 H new ATOM 790 N THR A 53 -9.837 -4.483 7.492 1.00 7.71 N ATOM 791 CA THR A 53 -10.288 -4.915 6.175 1.00 8.40 C ATOM 792 C THR A 53 -10.415 -6.434 6.103 1.00 8.70 C ATOM 793 O THR A 53 -10.837 -6.984 5.087 1.00 9.31 O ATOM 794 CB THR A 53 -9.322 -4.442 5.076 1.00 8.44 C ATOM 795 OG1 THR A 53 -8.077 -5.145 5.183 1.00 7.93 O ATOM 796 CG2 THR A 53 -9.074 -2.949 5.192 1.00 8.38 C ATOM 0 H THR A 53 -8.844 -4.636 7.668 1.00 7.71 H new ATOM 0 HA THR A 53 -11.268 -4.466 6.012 1.00 8.40 H new ATOM 0 HB THR A 53 -9.774 -4.650 4.106 1.00 8.44 H new ATOM 0 HG1 THR A 53 -7.455 -4.814 4.502 1.00 7.93 H new ATOM 0 HG21 THR A 53 -8.388 -2.632 4.406 1.00 8.38 H new ATOM 0 HG22 THR A 53 -10.018 -2.414 5.087 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.637 -2.727 6.166 1.00 8.38 H new ATOM 804 N GLY A 54 -10.049 -7.108 7.190 1.00 8.39 N ATOM 805 CA GLY A 54 -10.142 -8.555 7.235 1.00 8.75 C ATOM 806 C GLY A 54 -9.240 -9.236 6.224 1.00 8.83 C ATOM 807 O GLY A 54 -9.609 -10.263 5.653 1.00 9.34 O ATOM 0 H GLY A 54 -9.689 -6.676 8.041 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -9.883 -8.900 8.236 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -11.174 -8.854 7.053 1.00 8.75 H new ATOM 811 N GLN A 55 -8.057 -8.672 5.995 1.00 8.43 N ATOM 812 CA GLN A 55 -7.119 -9.251 5.039 1.00 8.55 C ATOM 813 C GLN A 55 -6.111 -10.158 5.737 1.00 7.96 C ATOM 814 O GLN A 55 -5.491 -9.769 6.728 1.00 7.58 O ATOM 815 CB GLN A 55 -6.382 -8.144 4.282 1.00 8.86 C ATOM 816 CG GLN A 55 -7.273 -7.356 3.336 1.00 9.52 C ATOM 817 CD GLN A 55 -6.537 -6.211 2.667 1.00 10.46 C ATOM 818 OE1 GLN A 55 -6.521 -5.089 3.173 1.00 10.94 O ATOM 819 NE2 GLN A 55 -5.922 -6.491 1.525 1.00 10.88 N ATOM 0 H GLN A 55 -7.728 -7.823 6.454 1.00 8.43 H new ATOM 0 HA GLN A 55 -7.691 -9.852 4.332 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -5.935 -7.459 5.002 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -5.564 -8.587 3.713 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -7.669 -8.025 2.572 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -8.126 -6.962 3.888 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -5.962 -7.436 1.143 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -5.409 -5.762 1.030 1.00 10.88 H new ATOM 828 N ASP A 56 -5.954 -11.368 5.213 1.00 7.99 N ATOM 829 CA ASP A 56 -5.015 -12.333 5.774 1.00 7.51 C ATOM 830 C ASP A 56 -3.590 -12.017 5.334 1.00 7.22 C ATOM 831 O ASP A 56 -3.190 -12.348 4.219 1.00 7.41 O ATOM 832 CB ASP A 56 -5.391 -13.753 5.347 1.00 7.78 C ATOM 833 CG ASP A 56 -6.778 -14.149 5.814 1.00 8.18 C ATOM 834 OD1 ASP A 56 -7.748 -13.910 5.063 1.00 8.69 O ATOM 835 OD2 ASP A 56 -6.896 -14.698 6.929 1.00 8.18 O1- ATOM 0 H ASP A 56 -6.466 -11.705 4.398 1.00 7.99 H new ATOM 0 HA ASP A 56 -5.067 -12.265 6.861 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -5.341 -13.828 4.261 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -4.661 -14.456 5.749 1.00 7.78 H new ATOM 840 N SER A 57 -2.827 -11.373 6.211 1.00 6.95 N ATOM 841 CA SER A 57 -1.449 -11.018 5.896 1.00 6.82 C ATOM 842 C SER A 57 -0.614 -10.862 7.163 1.00 6.34 C ATOM 843 O SER A 57 -1.116 -10.437 8.203 1.00 6.22 O ATOM 844 CB SER A 57 -1.408 -9.723 5.084 1.00 7.25 C ATOM 845 OG SER A 57 -2.121 -9.860 3.867 1.00 7.82 O ATOM 0 H SER A 57 -3.137 -11.088 7.140 1.00 6.95 H new ATOM 0 HA SER A 57 -1.023 -11.828 5.304 1.00 6.82 H new ATOM 0 HB2 SER A 57 -1.836 -8.909 5.670 1.00 7.25 H new ATOM 0 HB3 SER A 57 -0.373 -9.455 4.874 1.00 7.25 H new ATOM 0 HG SER A 57 -2.081 -9.018 3.368 1.00 7.82 H new ATOM 851 N GLY A 58 0.664 -11.210 7.062 1.00 6.22 N ATOM 852 CA GLY A 58 1.559 -11.097 8.199 1.00 5.88 C ATOM 853 C GLY A 58 2.966 -10.697 7.795 1.00 5.94 C ATOM 854 O GLY A 58 3.902 -10.811 8.587 1.00 5.81 O ATOM 0 H GLY A 58 1.097 -11.569 6.211 1.00 6.22 H new ATOM 0 HA2 GLY A 58 1.162 -10.360 8.898 1.00 5.88 H new ATOM 0 HA3 GLY A 58 1.593 -12.050 8.726 1.00 5.88 H new ATOM 858 N VAL A 59 3.118 -10.227 6.559 1.00 6.39 N ATOM 859 CA VAL A 59 4.418 -9.810 6.049 1.00 6.72 C ATOM 860 C VAL A 59 4.652 -8.324 6.306 1.00 5.91 C ATOM 861 O VAL A 59 3.708 -7.571 6.546 1.00 6.11 O ATOM 862 CB VAL A 59 4.539 -10.089 4.538 1.00 7.80 C ATOM 863 CG1 VAL A 59 5.944 -9.784 4.041 1.00 8.32 C ATOM 864 CG2 VAL A 59 4.160 -11.530 4.231 1.00 8.69 C ATOM 0 H VAL A 59 2.353 -10.126 5.892 1.00 6.39 H new ATOM 0 HA VAL A 59 5.174 -10.390 6.578 1.00 6.72 H new ATOM 0 HB VAL A 59 3.846 -9.431 4.013 1.00 7.80 H new ATOM 0 HG11 VAL A 59 6.004 -9.989 2.972 1.00 8.32 H new ATOM 0 HG12 VAL A 59 6.174 -8.734 4.223 1.00 8.32 H new ATOM 0 HG13 VAL A 59 6.661 -10.410 4.571 1.00 8.32 H new ATOM 0 HG21 VAL A 59 4.251 -11.710 3.160 1.00 8.69 H new ATOM 0 HG22 VAL A 59 4.826 -12.204 4.770 1.00 8.69 H new ATOM 0 HG23 VAL A 59 3.131 -11.710 4.543 1.00 8.69 H new ATOM 874 N TRP A 60 5.912 -7.907 6.253 1.00 5.23 N ATOM 875 CA TRP A 60 6.263 -6.510 6.478 1.00 4.68 C ATOM 876 C TRP A 60 6.079 -5.694 5.202 1.00 3.77 C ATOM 877 O TRP A 60 6.948 -5.681 4.330 1.00 3.70 O ATOM 878 CB TRP A 60 7.709 -6.397 6.965 1.00 5.13 C ATOM 879 CG TRP A 60 7.977 -7.175 8.217 1.00 6.01 C ATOM 880 CD1 TRP A 60 7.932 -6.706 9.498 1.00 6.56 C ATOM 881 CD2 TRP A 60 8.331 -8.560 8.309 1.00 6.74 C ATOM 882 NE1 TRP A 60 8.237 -7.714 10.381 1.00 7.52 N ATOM 883 CE2 TRP A 60 8.486 -8.862 9.675 1.00 7.62 C ATOM 884 CE3 TRP A 60 8.532 -9.574 7.367 1.00 6.96 C ATOM 885 CZ2 TRP A 60 8.832 -10.135 10.121 1.00 8.57 C ATOM 886 CZ3 TRP A 60 8.875 -10.836 7.812 1.00 7.95 C ATOM 887 CH2 TRP A 60 9.022 -11.107 9.178 1.00 8.69 C ATOM 0 H TRP A 60 6.707 -8.516 6.056 1.00 5.23 H new ATOM 0 HA TRP A 60 5.598 -6.112 7.244 1.00 4.68 H new ATOM 0 HB2 TRP A 60 8.378 -6.746 6.179 1.00 5.13 H new ATOM 0 HB3 TRP A 60 7.945 -5.347 7.141 1.00 5.13 H new ATOM 0 HD1 TRP A 60 7.692 -5.691 9.777 1.00 6.56 H new ATOM 0 HE1 TRP A 60 8.272 -7.623 11.396 1.00 7.52 H new ATOM 0 HE3 TRP A 60 8.421 -9.374 6.311 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 8.946 -10.347 11.174 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 9.033 -11.627 7.094 1.00 7.95 H new ATOM 0 HH2 TRP A 60 9.291 -12.104 9.493 1.00 8.69 H new ATOM 898 N GLY A 61 4.940 -5.017 5.099 1.00 3.53 N ATOM 899 CA GLY A 61 4.661 -4.209 3.927 1.00 3.00 C ATOM 900 C GLY A 61 3.482 -3.277 4.132 1.00 2.29 C ATOM 901 O GLY A 61 3.657 -2.116 4.500 1.00 2.56 O ATOM 0 H GLY A 61 4.205 -5.014 5.807 1.00 3.53 H new ATOM 0 HA2 GLY A 61 5.544 -3.622 3.675 1.00 3.00 H new ATOM 0 HA3 GLY A 61 4.460 -4.863 3.078 1.00 3.00 H new ATOM 905 N GLY A 62 2.277 -3.787 3.893 1.00 2.03 N ATOM 906 CA GLY A 62 1.084 -2.977 4.060 1.00 1.67 C ATOM 907 C GLY A 62 0.434 -2.623 2.740 1.00 1.78 C ATOM 908 O GLY A 62 0.705 -1.565 2.172 1.00 2.57 O ATOM 0 H GLY A 62 2.106 -4.745 3.587 1.00 2.03 H new ATOM 0 HA2 GLY A 62 0.368 -3.515 4.681 1.00 1.67 H new ATOM 0 HA3 GLY A 62 1.342 -2.061 4.591 1.00 1.67 H new ATOM 912 N MET A 63 -0.430 -3.505 2.247 1.00 1.47 N ATOM 913 CA MET A 63 -1.111 -3.264 0.980 1.00 1.74 C ATOM 914 C MET A 63 -2.562 -3.747 1.017 1.00 1.64 C ATOM 915 O MET A 63 -2.858 -4.827 1.526 1.00 1.80 O ATOM 916 CB MET A 63 -0.366 -3.971 -0.153 1.00 2.36 C ATOM 917 CG MET A 63 -1.013 -3.788 -1.514 1.00 3.35 C ATOM 918 SD MET A 63 -0.302 -4.861 -2.778 1.00 4.59 S ATOM 919 CE MET A 63 -0.580 -6.474 -2.053 1.00 5.21 C ATOM 0 H MET A 63 -0.674 -4.385 2.701 1.00 1.47 H new ATOM 0 HA MET A 63 -1.117 -2.188 0.807 1.00 1.74 H new ATOM 0 HB2 MET A 63 0.657 -3.596 -0.193 1.00 2.36 H new ATOM 0 HB3 MET A 63 -0.307 -5.036 0.071 1.00 2.36 H new ATOM 0 HG2 MET A 63 -2.081 -3.989 -1.433 1.00 3.35 H new ATOM 0 HG3 MET A 63 -0.907 -2.749 -1.825 1.00 3.35 H new ATOM 0 HE1 MET A 63 -0.341 -7.247 -2.783 1.00 5.21 H new ATOM 0 HE2 MET A 63 0.057 -6.594 -1.176 1.00 5.21 H new ATOM 0 HE3 MET A 63 -1.625 -6.565 -1.757 1.00 5.21 H new ATOM 929 N SER A 64 -3.460 -2.930 0.469 1.00 2.06 N ATOM 930 CA SER A 64 -4.870 -3.258 0.399 1.00 2.41 C ATOM 931 C SER A 64 -5.147 -4.131 -0.816 1.00 2.12 C ATOM 932 O SER A 64 -4.314 -4.248 -1.714 1.00 1.74 O ATOM 933 CB SER A 64 -5.714 -1.985 0.336 1.00 3.08 C ATOM 934 OG SER A 64 -5.440 -1.248 -0.844 1.00 3.03 O ATOM 0 H SER A 64 -3.224 -2.024 0.063 1.00 2.06 H new ATOM 0 HA SER A 64 -5.141 -3.810 1.299 1.00 2.41 H new ATOM 0 HB2 SER A 64 -6.772 -2.245 0.369 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.510 -1.367 1.210 1.00 3.08 H new ATOM 0 HG SER A 64 -4.890 -0.468 -0.622 1.00 3.03 H new ATOM 940 N GLU A 65 -6.318 -4.739 -0.836 1.00 2.58 N ATOM 941 CA GLU A 65 -6.714 -5.601 -1.947 1.00 2.63 C ATOM 942 C GLU A 65 -6.696 -4.827 -3.264 1.00 2.32 C ATOM 943 O GLU A 65 -6.226 -5.331 -4.288 1.00 2.22 O ATOM 944 CB GLU A 65 -8.109 -6.178 -1.700 1.00 3.25 C ATOM 945 CG GLU A 65 -8.213 -6.997 -0.424 1.00 3.84 C ATOM 946 CD GLU A 65 -9.598 -7.578 -0.217 1.00 4.32 C ATOM 947 OE1 GLU A 65 -9.848 -8.703 -0.700 1.00 4.57 O ATOM 948 OE2 GLU A 65 -10.433 -6.910 0.429 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.016 -4.655 -0.097 1.00 2.58 H new ATOM 0 HA GLU A 65 -5.998 -6.420 -2.015 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -8.828 -5.360 -1.656 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -8.389 -6.804 -2.547 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -7.484 -7.807 -0.456 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -7.955 -6.369 0.429 1.00 3.84 H new ATOM 955 N ASP A 66 -7.197 -3.593 -3.228 1.00 2.33 N ATOM 956 CA ASP A 66 -7.232 -2.751 -4.418 1.00 2.18 C ATOM 957 C ASP A 66 -5.820 -2.480 -4.908 1.00 1.80 C ATOM 958 O ASP A 66 -5.554 -2.454 -6.110 1.00 1.73 O ATOM 959 CB ASP A 66 -7.951 -1.435 -4.122 1.00 2.47 C ATOM 960 CG ASP A 66 -9.405 -1.641 -3.748 1.00 2.95 C ATOM 961 OD1 ASP A 66 -9.691 -1.803 -2.542 1.00 3.41 O ATOM 962 OD2 ASP A 66 -10.259 -1.641 -4.659 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.582 -3.157 -2.390 1.00 2.33 H new ATOM 0 HA ASP A 66 -7.781 -3.276 -5.199 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.439 -0.920 -3.309 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.892 -0.788 -4.997 1.00 2.47 H new ATOM 967 N GLU A 67 -4.922 -2.282 -3.959 1.00 1.65 N ATOM 968 CA GLU A 67 -3.524 -2.029 -4.268 1.00 1.46 C ATOM 969 C GLU A 67 -2.920 -3.247 -4.954 1.00 1.50 C ATOM 970 O GLU A 67 -2.109 -3.118 -5.872 1.00 1.58 O ATOM 971 CB GLU A 67 -2.745 -1.693 -2.997 1.00 1.46 C ATOM 972 CG GLU A 67 -3.081 -0.328 -2.422 1.00 1.92 C ATOM 973 CD GLU A 67 -2.467 -0.105 -1.054 1.00 2.66 C ATOM 974 OE1 GLU A 67 -3.228 -0.039 -0.066 1.00 3.17 O ATOM 975 OE2 GLU A 67 -1.226 -0.002 -0.970 1.00 3.32 O1- ATOM 0 H GLU A 67 -5.137 -2.292 -2.962 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.461 -1.174 -4.941 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.947 -2.455 -2.244 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -1.677 -1.734 -3.213 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -2.730 0.446 -3.104 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -4.164 -0.224 -2.352 1.00 1.92 H new ATOM 982 N ARG A 68 -3.322 -4.431 -4.498 1.00 1.69 N ATOM 983 CA ARG A 68 -2.834 -5.675 -5.078 1.00 1.98 C ATOM 984 C ARG A 68 -3.220 -5.741 -6.549 1.00 2.02 C ATOM 985 O ARG A 68 -2.465 -6.247 -7.379 1.00 2.19 O ATOM 986 CB ARG A 68 -3.411 -6.878 -4.326 1.00 2.33 C ATOM 987 CG ARG A 68 -3.044 -8.220 -4.942 1.00 2.67 C ATOM 988 CD ARG A 68 -1.538 -8.426 -4.974 1.00 3.03 C ATOM 989 NE ARG A 68 -1.172 -9.684 -5.620 1.00 3.92 N ATOM 990 CZ ARG A 68 0.084 -10.092 -5.789 1.00 4.62 C ATOM 991 NH1 ARG A 68 1.095 -9.346 -5.362 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 0.329 -11.250 -6.387 1.00 5.64 N ATOM 0 H ARG A 68 -3.983 -4.553 -3.731 1.00 1.69 H new ATOM 0 HA ARG A 68 -1.748 -5.703 -4.991 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -3.059 -6.853 -3.295 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -4.497 -6.788 -4.294 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -3.510 -9.023 -4.371 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -3.442 -8.277 -5.955 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -1.070 -7.597 -5.504 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -1.149 -8.414 -3.956 1.00 3.03 H new ATOM 0 HE ARG A 68 -1.922 -10.285 -5.961 1.00 3.92 H new ATOM 0 HH11 ARG A 68 0.912 -8.455 -4.901 1.00 4.63 H new ATOM 0 HH12 ARG A 68 2.055 -9.664 -5.494 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -0.444 -11.827 -6.717 1.00 5.64 H new ATOM 0 HH22 ARG A 68 1.291 -11.563 -6.517 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.405 -5.223 -6.865 1.00 1.95 N ATOM 1007 CA ARG A 69 -4.877 -5.201 -8.243 1.00 2.02 C ATOM 1008 C ARG A 69 -4.004 -4.261 -9.070 1.00 1.88 C ATOM 1009 O ARG A 69 -3.689 -4.538 -10.227 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.336 -4.740 -8.300 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.264 -5.533 -7.392 1.00 2.39 C ATOM 1012 CD ARG A 69 -7.433 -6.965 -7.873 1.00 2.79 C ATOM 1013 NE ARG A 69 -8.250 -7.755 -6.953 1.00 3.21 N ATOM 1014 CZ ARG A 69 -8.904 -8.861 -7.303 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -8.848 -9.310 -8.550 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -9.618 -9.519 -6.400 1.00 4.43 N ATOM 0 H ARG A 69 -5.051 -4.816 -6.188 1.00 1.95 H new ATOM 0 HA ARG A 69 -4.813 -6.209 -8.653 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.386 -3.686 -8.025 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.693 -4.818 -9.327 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -6.866 -5.535 -6.377 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -8.238 -5.045 -7.352 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -7.895 -6.964 -8.860 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -6.453 -7.430 -7.980 1.00 2.79 H new ATOM 0 HE ARG A 69 -8.323 -7.440 -5.986 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -8.301 -8.807 -9.249 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -9.352 -10.158 -8.810 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -9.665 -9.178 -5.440 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -10.120 -10.366 -6.665 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.615 -3.150 -8.452 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.769 -2.154 -9.100 1.00 1.64 C ATOM 1032 C ALA A 70 -1.381 -2.716 -9.393 1.00 1.79 C ATOM 1033 O ALA A 70 -0.748 -2.365 -10.389 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.655 -0.929 -8.214 1.00 1.49 C ATOM 0 H ALA A 70 -3.875 -2.916 -7.494 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.228 -1.878 -10.049 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -2.023 -0.186 -8.700 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.646 -0.508 -8.046 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.214 -1.211 -7.258 1.00 1.49 H new ATOM 1040 N LEU A 71 -0.921 -3.591 -8.511 1.00 1.82 N ATOM 1041 CA LEU A 71 0.397 -4.206 -8.645 1.00 2.05 C ATOM 1042 C LEU A 71 0.422 -5.215 -9.791 1.00 2.34 C ATOM 1043 O LEU A 71 1.334 -5.206 -10.618 1.00 2.55 O ATOM 1044 CB LEU A 71 0.782 -4.895 -7.332 1.00 2.08 C ATOM 1045 CG LEU A 71 2.255 -5.296 -7.203 1.00 2.34 C ATOM 1046 CD1 LEU A 71 2.568 -5.707 -5.773 1.00 3.12 C ATOM 1047 CD2 LEU A 71 2.593 -6.426 -8.163 1.00 2.12 C ATOM 0 H LEU A 71 -1.443 -3.894 -7.689 1.00 1.82 H new ATOM 0 HA LEU A 71 1.119 -3.421 -8.871 1.00 2.05 H new ATOM 0 HB2 LEU A 71 0.531 -4.229 -6.506 1.00 2.08 H new ATOM 0 HB3 LEU A 71 0.169 -5.789 -7.218 1.00 2.08 H new ATOM 0 HG LEU A 71 2.868 -4.432 -7.462 1.00 2.34 H new ATOM 0 HD11 LEU A 71 3.618 -5.989 -5.697 1.00 3.12 H new ATOM 0 HD12 LEU A 71 2.367 -4.872 -5.102 1.00 3.12 H new ATOM 0 HD13 LEU A 71 1.943 -6.555 -5.493 1.00 3.12 H new ATOM 0 HD21 LEU A 71 3.644 -6.694 -8.054 1.00 2.12 H new ATOM 0 HD22 LEU A 71 1.972 -7.293 -7.938 1.00 2.12 H new ATOM 0 HD23 LEU A 71 2.406 -6.102 -9.187 1.00 2.12 H new ATOM 1059 N LYS A 72 -0.592 -6.076 -9.845 1.00 2.40 N ATOM 1060 CA LYS A 72 -0.669 -7.091 -10.889 1.00 2.71 C ATOM 1061 C LYS A 72 -0.811 -6.451 -12.262 1.00 2.70 C ATOM 1062 O LYS A 72 -0.293 -6.960 -13.256 1.00 2.97 O ATOM 1063 CB LYS A 72 -1.839 -8.044 -10.632 1.00 2.82 C ATOM 1064 CG LYS A 72 -3.201 -7.379 -10.734 1.00 2.97 C ATOM 1065 CD LYS A 72 -4.320 -8.409 -10.736 1.00 3.44 C ATOM 1066 CE LYS A 72 -5.681 -7.755 -10.901 1.00 4.03 C ATOM 1067 NZ LYS A 72 -6.767 -8.763 -11.038 1.00 5.17 N1+ ATOM 0 H LYS A 72 -1.367 -6.090 -9.182 1.00 2.40 H new ATOM 0 HA LYS A 72 0.260 -7.661 -10.868 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -1.791 -8.865 -11.347 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -1.730 -8.479 -9.639 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -3.337 -6.693 -9.898 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -3.250 -6.784 -11.646 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -4.158 -9.122 -11.544 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -4.297 -8.974 -9.804 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -5.884 -7.117 -10.041 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -5.670 -7.111 -11.780 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -7.689 -8.281 -11.046 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -6.643 -9.288 -11.927 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -6.730 -9.425 -10.237 1.00 5.17 H new ATOM 1081 N ARG A 73 -1.516 -5.332 -12.306 1.00 2.43 N ATOM 1082 CA ARG A 73 -1.729 -4.613 -13.556 1.00 2.46 C ATOM 1083 C ARG A 73 -0.439 -3.945 -14.019 1.00 2.55 C ATOM 1084 O ARG A 73 -0.180 -3.839 -15.218 1.00 2.75 O ATOM 1085 CB ARG A 73 -2.834 -3.568 -13.390 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.217 -4.170 -13.200 1.00 2.46 C ATOM 1087 CD ARG A 73 -4.659 -4.948 -14.428 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.994 -5.520 -14.262 1.00 2.78 N ATOM 1089 CZ ARG A 73 -7.122 -4.882 -14.575 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -7.084 -3.644 -15.053 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -8.291 -5.484 -14.405 1.00 3.93 N ATOM 0 H ARG A 73 -1.952 -4.900 -11.491 1.00 2.43 H new ATOM 0 HA ARG A 73 -2.038 -5.332 -14.315 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -2.600 -2.937 -12.532 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -2.846 -2.921 -14.267 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -4.212 -4.830 -12.332 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -4.935 -3.377 -12.993 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -4.652 -4.289 -15.296 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -3.945 -5.747 -14.628 1.00 2.75 H new ATOM 0 HE ARG A 73 -6.067 -6.464 -13.884 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.188 -3.175 -15.183 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -7.951 -3.162 -15.290 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -8.326 -6.434 -14.035 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -9.155 -4.997 -14.644 1.00 3.93 H new ATOM 1105 N ARG A 74 0.367 -3.496 -13.062 1.00 2.47 N ATOM 1106 CA ARG A 74 1.632 -2.843 -13.377 1.00 2.62 C ATOM 1107 C ARG A 74 2.608 -3.837 -13.997 1.00 2.91 C ATOM 1108 O ARG A 74 3.287 -3.528 -14.976 1.00 3.11 O ATOM 1109 CB ARG A 74 2.243 -2.228 -12.113 1.00 2.56 C ATOM 1110 CG ARG A 74 3.364 -1.237 -12.390 1.00 2.63 C ATOM 1111 CD ARG A 74 4.691 -1.939 -12.637 1.00 3.24 C ATOM 1112 NE ARG A 74 5.051 -2.831 -11.538 1.00 3.74 N ATOM 1113 CZ ARG A 74 6.113 -3.634 -11.553 1.00 4.48 C ATOM 1114 NH1 ARG A 74 6.919 -3.660 -12.606 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.370 -4.413 -10.510 1.00 5.14 N ATOM 0 H ARG A 74 0.167 -3.572 -12.065 1.00 2.47 H new ATOM 0 HA ARG A 74 1.437 -2.049 -14.098 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.457 -1.725 -11.549 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.627 -3.028 -11.480 1.00 2.56 H new ATOM 0 HG2 ARG A 74 3.107 -0.631 -13.258 1.00 2.63 H new ATOM 0 HG3 ARG A 74 3.465 -0.557 -11.544 1.00 2.63 H new ATOM 0 HD2 ARG A 74 4.632 -2.511 -13.563 1.00 3.24 H new ATOM 0 HD3 ARG A 74 5.476 -1.194 -12.771 1.00 3.24 H new ATOM 0 HE ARG A 74 4.454 -2.839 -10.711 1.00 3.74 H new ATOM 0 HH11 ARG A 74 6.727 -3.063 -13.410 1.00 4.89 H new ATOM 0 HH12 ARG A 74 7.731 -4.277 -12.612 1.00 4.89 H new ATOM 0 HH21 ARG A 74 5.754 -4.397 -9.697 1.00 5.14 H new ATOM 0 HH22 ARG A 74 7.183 -5.028 -10.521 1.00 5.14 H new ATOM 1129 N ASN A 75 2.665 -5.036 -13.424 1.00 2.97 N ATOM 1130 CA ASN A 75 3.557 -6.077 -13.920 1.00 3.31 C ATOM 1131 C ASN A 75 3.079 -6.606 -15.269 1.00 3.49 C ATOM 1132 O ASN A 75 3.884 -7.008 -16.110 1.00 3.76 O ATOM 1133 CB ASN A 75 3.645 -7.224 -12.913 1.00 3.37 C ATOM 1134 CG ASN A 75 4.280 -6.797 -11.604 1.00 3.32 C ATOM 1135 OD1 ASN A 75 4.169 -5.641 -11.195 1.00 3.40 O ATOM 1136 ND2 ASN A 75 4.952 -7.730 -10.939 1.00 3.55 N ATOM 0 H ASN A 75 2.104 -5.310 -12.617 1.00 2.97 H new ATOM 0 HA ASN A 75 4.547 -5.640 -14.051 1.00 3.31 H new ATOM 0 HB2 ASN A 75 2.645 -7.611 -12.719 1.00 3.37 H new ATOM 0 HB3 ASN A 75 4.224 -8.040 -13.345 1.00 3.37 H new ATOM 0 HD21 ASN A 75 5.401 -7.501 -10.052 1.00 3.55 H new ATOM 0 HD22 ASN A 75 5.019 -8.676 -11.315 1.00 3.55 H new ATOM 1143 N ALA A 76 1.765 -6.602 -15.469 1.00 3.38 N ATOM 1144 CA ALA A 76 1.180 -7.081 -16.715 1.00 3.59 C ATOM 1145 C ALA A 76 -0.050 -6.264 -17.094 1.00 4.38 C ATOM 1146 O ALA A 76 -0.218 -5.876 -18.250 1.00 4.92 O ATOM 1147 CB ALA A 76 0.821 -8.554 -16.597 1.00 3.28 C ATOM 0 H ALA A 76 1.085 -6.272 -14.784 1.00 3.38 H new ATOM 0 HA ALA A 76 1.921 -6.961 -17.505 1.00 3.59 H new ATOM 0 HB1 ALA A 76 0.385 -8.899 -17.535 1.00 3.28 H new ATOM 0 HB2 ALA A 76 1.720 -9.131 -16.381 1.00 3.28 H new ATOM 0 HB3 ALA A 76 0.100 -8.689 -15.791 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.715 1.094 6.677 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.298 -0.138 6.644 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.413 2.559 6.921 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 3.148 1.381 4.469 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.122 1.420 5.427 1.00 10.48 S HETATM 1159 S2 SF4 A 101 4.143 3.063 5.595 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.020 -0.522 5.236 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.225 1.034 8.372 1.00 9.54 S