USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=12 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 Single : A 1 MET CE :methyl 158:sc= -0.181 (180deg=-0.756) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0.164 (180deg=-0.0671) USER MOD Single : A 5 HIS : no HD1:sc= -8.35! C(o=-8.3!,f=-10!) USER MOD Single : A 6 LYS NZ :NH3+ 164:sc= -0.0473 (180deg=-0.328) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 160:sc= -0.496 USER MOD Single : A 29 GLN : amide:sc= -1.32 K(o=-1.3,f=-0.76) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -3.36 K(o=-3.4,f=-2.7) USER MOD Single : A 43 THR OG1 : rot -19:sc= -0.779 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot -61:sc= 1.21 USER MOD Single : A 52 ASN : amide:sc= -1.17 K(o=-1.2,f=0.46) USER MOD Single : A 53 THR OG1 : rot -21:sc= -1.05 USER MOD Single : A 55 GLN : amide:sc= -1.25 K(o=-1.2,f=-0.7) USER MOD Single : A 57 SER OG : rot -130:sc= -1.85 USER MOD Single : A 63 MET CE :methyl -166:sc= -1.45 (180deg=-2.09) USER MOD Single : A 64 SER OG : rot 180:sc= -0.988 USER MOD Single : A 72 LYS NZ :NH3+ -166:sc= -1.45 (180deg=-2.15!) USER MOD Single : A 75 ASN : amide:sc= -2.36 X(o=-2.4,f=-2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.818 7.303 16.859 1.00 10.15 N ATOM 2 CA MET A 1 9.011 6.445 15.661 1.00 9.29 C ATOM 3 C MET A 1 7.713 6.295 14.871 1.00 8.34 C ATOM 4 O MET A 1 7.737 6.035 13.667 1.00 7.76 O ATOM 5 CB MET A 1 9.521 5.064 16.081 1.00 9.20 C ATOM 6 CG MET A 1 10.849 5.105 16.819 1.00 10.16 C ATOM 7 SD MET A 1 11.424 3.466 17.305 1.00 10.60 S ATOM 8 CE MET A 1 11.553 2.666 15.708 1.00 10.46 C ATOM 0 H1 MET A 1 9.740 7.497 17.299 1.00 10.15 H new ATOM 0 H2 MET A 1 8.373 8.200 16.576 1.00 10.15 H new ATOM 0 H3 MET A 1 8.205 6.813 17.542 1.00 10.15 H new ATOM 0 HA MET A 1 9.748 6.927 15.019 1.00 9.29 H new ATOM 0 HB2 MET A 1 8.775 4.589 16.718 1.00 9.20 H new ATOM 0 HB3 MET A 1 9.627 4.440 15.194 1.00 9.20 H new ATOM 0 HG2 MET A 1 11.599 5.575 16.183 1.00 10.16 H new ATOM 0 HG3 MET A 1 10.748 5.729 17.707 1.00 10.16 H new ATOM 0 HE1 MET A 1 12.240 1.823 15.778 1.00 10.46 H new ATOM 0 HE2 MET A 1 10.570 2.309 15.400 1.00 10.46 H new ATOM 0 HE3 MET A 1 11.927 3.379 14.973 1.00 10.46 H new ATOM 18 N ASP A 2 6.581 6.471 15.549 1.00 8.30 N ATOM 19 CA ASP A 2 5.277 6.351 14.905 1.00 7.59 C ATOM 20 C ASP A 2 5.157 7.328 13.740 1.00 7.57 C ATOM 21 O ASP A 2 4.490 7.043 12.744 1.00 6.80 O ATOM 22 CB ASP A 2 4.159 6.604 15.916 1.00 7.98 C ATOM 23 CG ASP A 2 4.238 7.987 16.532 1.00 8.24 C ATOM 24 OD1 ASP A 2 3.634 8.923 15.967 1.00 8.51 O ATOM 25 OD2 ASP A 2 4.903 8.133 17.579 1.00 8.43 O1- ATOM 0 H ASP A 2 6.541 6.697 16.543 1.00 8.30 H new ATOM 0 HA ASP A 2 5.182 5.337 14.518 1.00 7.59 H new ATOM 0 HB2 ASP A 2 3.194 6.483 15.424 1.00 7.98 H new ATOM 0 HB3 ASP A 2 4.210 5.854 16.705 1.00 7.98 H new ATOM 30 N TRP A 3 5.806 8.479 13.871 1.00 8.50 N ATOM 31 CA TRP A 3 5.774 9.494 12.824 1.00 8.71 C ATOM 32 C TRP A 3 6.459 8.982 11.563 1.00 8.22 C ATOM 33 O TRP A 3 6.006 9.244 10.449 1.00 7.87 O ATOM 34 CB TRP A 3 6.449 10.778 13.306 1.00 9.94 C ATOM 35 CG TRP A 3 7.784 10.539 13.939 1.00 10.24 C ATOM 36 CD1 TRP A 3 8.029 10.277 15.255 1.00 10.46 C ATOM 37 CD2 TRP A 3 9.058 10.539 13.286 1.00 10.62 C ATOM 38 NE1 TRP A 3 9.374 10.108 15.461 1.00 10.93 N ATOM 39 CE2 TRP A 3 10.029 10.267 14.268 1.00 11.03 C ATOM 40 CE3 TRP A 3 9.473 10.742 11.967 1.00 10.86 C ATOM 41 CZ2 TRP A 3 11.388 10.191 13.971 1.00 11.64 C ATOM 42 CZ3 TRP A 3 10.822 10.667 11.674 1.00 11.49 C ATOM 43 CH2 TRP A 3 11.765 10.393 12.672 1.00 11.85 C ATOM 0 H TRP A 3 6.359 8.733 14.689 1.00 8.50 H new ATOM 0 HA TRP A 3 4.732 9.713 12.590 1.00 8.71 H new ATOM 0 HB2 TRP A 3 6.571 11.456 12.461 1.00 9.94 H new ATOM 0 HB3 TRP A 3 5.797 11.276 14.024 1.00 9.94 H new ATOM 0 HD1 TRP A 3 7.273 10.212 16.024 1.00 10.46 H new ATOM 0 HE1 TRP A 3 9.815 9.898 16.356 1.00 10.93 H new ATOM 0 HE3 TRP A 3 8.753 10.954 11.191 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 12.118 9.980 14.739 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 11.154 10.822 10.658 1.00 11.49 H new ATOM 0 HH2 TRP A 3 12.812 10.340 12.411 1.00 11.85 H new ATOM 54 N ARG A 4 7.552 8.247 11.748 1.00 8.33 N ATOM 55 CA ARG A 4 8.301 7.692 10.627 1.00 8.12 C ATOM 56 C ARG A 4 7.494 6.606 9.923 1.00 6.96 C ATOM 57 O ARG A 4 7.482 6.521 8.690 1.00 6.66 O ATOM 58 CB ARG A 4 9.636 7.121 11.111 1.00 8.77 C ATOM 59 CG ARG A 4 10.489 6.538 9.995 1.00 9.20 C ATOM 60 CD ARG A 4 11.798 5.981 10.529 1.00 9.68 C ATOM 61 NE ARG A 4 12.598 7.006 11.196 1.00 10.56 N ATOM 62 CZ ARG A 4 13.475 7.790 10.571 1.00 11.36 C ATOM 63 NH1 ARG A 4 13.658 7.685 9.261 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 14.169 8.686 11.260 1.00 12.22 N ATOM 0 H ARG A 4 7.938 8.022 12.665 1.00 8.33 H new ATOM 0 HA ARG A 4 8.495 8.495 9.916 1.00 8.12 H new ATOM 0 HB2 ARG A 4 10.198 7.909 11.613 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.443 6.346 11.852 1.00 8.77 H new ATOM 0 HG2 ARG A 4 9.936 5.748 9.488 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.696 7.309 9.253 1.00 9.20 H new ATOM 0 HD2 ARG A 4 11.589 5.172 11.229 1.00 9.68 H new ATOM 0 HD3 ARG A 4 12.371 5.552 9.707 1.00 9.68 H new ATOM 0 HE ARG A 4 12.478 7.129 12.201 1.00 10.56 H new ATOM 0 HH11 ARG A 4 13.125 7.000 8.725 1.00 11.43 H new ATOM 0 HH12 ARG A 4 14.332 8.289 8.790 1.00 11.43 H new ATOM 0 HH21 ARG A 4 14.031 8.774 12.267 1.00 12.22 H new ATOM 0 HH22 ARG A 4 14.841 9.287 10.783 1.00 12.22 H new ATOM 78 N HIS A 5 6.799 5.787 10.710 1.00 6.40 N ATOM 79 CA HIS A 5 5.993 4.712 10.151 1.00 5.38 C ATOM 80 C HIS A 5 4.874 5.284 9.283 1.00 4.78 C ATOM 81 O HIS A 5 4.547 4.754 8.206 1.00 4.11 O ATOM 82 CB HIS A 5 5.400 3.853 11.268 1.00 5.14 C ATOM 83 CG HIS A 5 6.429 3.108 12.059 1.00 5.76 C ATOM 84 ND1 HIS A 5 7.060 1.976 11.591 1.00 6.25 N ATOM 85 CD2 HIS A 5 6.939 3.337 13.293 1.00 6.22 C ATOM 86 CE1 HIS A 5 7.914 1.541 12.501 1.00 6.80 C ATOM 87 NE2 HIS A 5 7.859 2.350 13.543 1.00 6.78 N ATOM 0 H HIS A 5 6.779 5.849 11.728 1.00 6.40 H new ATOM 0 HA HIS A 5 6.636 4.087 9.531 1.00 5.38 H new ATOM 0 HB2 HIS A 5 4.828 4.491 11.941 1.00 5.14 H new ATOM 0 HB3 HIS A 5 4.700 3.139 10.834 1.00 5.14 H new ATOM 0 HD2 HIS A 5 6.671 4.146 13.957 1.00 6.22 H new ATOM 0 HE1 HIS A 5 8.549 0.672 12.408 1.00 6.80 H new ATOM 0 HE2 HIS A 5 8.411 2.256 14.396 1.00 6.78 H new ATOM 96 N LYS A 6 4.345 6.422 9.699 1.00 5.27 N ATOM 97 CA LYS A 6 3.288 7.052 8.942 1.00 5.05 C ATOM 98 C LYS A 6 3.909 8.045 7.979 1.00 5.54 C ATOM 99 O LYS A 6 3.228 8.643 7.137 1.00 5.47 O ATOM 100 CB LYS A 6 2.306 7.767 9.872 1.00 5.70 C ATOM 101 CG LYS A 6 1.678 6.857 10.913 1.00 5.45 C ATOM 102 CD LYS A 6 0.939 5.697 10.266 1.00 6.10 C ATOM 103 CE LYS A 6 0.232 4.843 11.304 1.00 6.27 C ATOM 104 NZ LYS A 6 -0.820 5.607 12.030 1.00 6.56 N1+ ATOM 0 H LYS A 6 4.627 6.919 10.544 1.00 5.27 H new ATOM 0 HA LYS A 6 2.735 6.291 8.391 1.00 5.05 H new ATOM 0 HB2 LYS A 6 2.826 8.580 10.379 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.515 8.219 9.273 1.00 5.70 H new ATOM 0 HG2 LYS A 6 2.453 6.472 11.576 1.00 5.45 H new ATOM 0 HG3 LYS A 6 0.987 7.431 11.530 1.00 5.45 H new ATOM 0 HD2 LYS A 6 0.211 6.081 9.551 1.00 6.10 H new ATOM 0 HD3 LYS A 6 1.643 5.082 9.705 1.00 6.10 H new ATOM 0 HE2 LYS A 6 -0.219 3.978 10.817 1.00 6.27 H new ATOM 0 HE3 LYS A 6 0.962 4.462 12.018 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 -1.452 4.945 12.523 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 -0.373 6.240 12.723 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 -1.371 6.170 11.351 1.00 6.56 H new ATOM 118 N ALA A 7 5.226 8.186 8.094 1.00 6.18 N ATOM 119 CA ALA A 7 5.975 9.071 7.224 1.00 6.81 C ATOM 120 C ALA A 7 5.993 8.471 5.846 1.00 6.18 C ATOM 121 O ALA A 7 5.743 9.146 4.848 1.00 6.24 O ATOM 122 CB ALA A 7 7.391 9.287 7.740 1.00 7.83 C ATOM 0 H ALA A 7 5.793 7.695 8.785 1.00 6.18 H new ATOM 0 HA ALA A 7 5.495 10.050 7.199 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.926 9.955 7.065 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.352 9.731 8.735 1.00 7.83 H new ATOM 0 HB3 ALA A 7 7.910 8.330 7.790 1.00 7.83 H new ATOM 128 N VAL A 8 6.275 7.175 5.804 1.00 5.69 N ATOM 129 CA VAL A 8 6.283 6.469 4.548 1.00 5.34 C ATOM 130 C VAL A 8 4.843 6.120 4.177 1.00 4.24 C ATOM 131 O VAL A 8 4.540 5.858 3.012 1.00 4.15 O ATOM 132 CB VAL A 8 7.185 5.217 4.573 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.604 4.844 3.155 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.417 5.460 5.440 1.00 6.55 C ATOM 0 H VAL A 8 6.498 6.605 6.620 1.00 5.69 H new ATOM 0 HA VAL A 8 6.713 7.119 3.786 1.00 5.34 H new ATOM 0 HB VAL A 8 6.619 4.391 5.003 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.240 3.959 3.184 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.717 4.634 2.557 1.00 5.75 H new ATOM 0 HG13 VAL A 8 8.155 5.672 2.709 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.040 4.566 5.445 1.00 6.55 H new ATOM 0 HG22 VAL A 8 8.986 6.297 5.036 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.105 5.691 6.459 1.00 6.55 H new ATOM 144 N CYS A 9 3.943 6.123 5.183 1.00 3.54 N ATOM 145 CA CYS A 9 2.519 5.881 4.923 1.00 2.62 C ATOM 146 C CYS A 9 2.032 6.849 3.851 1.00 2.96 C ATOM 147 O CYS A 9 1.706 6.459 2.731 1.00 2.62 O ATOM 148 CB CYS A 9 1.669 6.126 6.177 1.00 2.45 C ATOM 149 SG CYS A 9 1.227 4.643 7.127 1.00 1.43 S ATOM 0 H CYS A 9 4.176 6.287 6.162 1.00 3.54 H new ATOM 0 HA CYS A 9 2.414 4.843 4.608 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.210 6.808 6.833 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.751 6.632 5.879 1.00 2.45 H new ATOM 154 N ARG A 10 1.989 8.124 4.233 1.00 3.85 N ATOM 155 CA ARG A 10 1.536 9.196 3.345 1.00 4.48 C ATOM 156 C ARG A 10 2.523 9.469 2.212 1.00 4.75 C ATOM 157 O ARG A 10 2.147 10.009 1.172 1.00 4.85 O ATOM 158 CB ARG A 10 1.298 10.480 4.142 1.00 5.52 C ATOM 159 CG ARG A 10 -0.041 10.513 4.862 1.00 6.10 C ATOM 160 CD ARG A 10 -0.171 9.377 5.863 1.00 6.70 C ATOM 161 NE ARG A 10 -1.470 9.388 6.533 1.00 6.91 N ATOM 162 CZ ARG A 10 -1.831 8.513 7.468 1.00 7.57 C ATOM 163 NH1 ARG A 10 -0.994 7.558 7.852 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 -3.033 8.594 8.022 1.00 7.93 N ATOM 0 H ARG A 10 2.265 8.443 5.161 1.00 3.85 H new ATOM 0 HA ARG A 10 0.601 8.862 2.894 1.00 4.48 H new ATOM 0 HB2 ARG A 10 2.097 10.596 4.874 1.00 5.52 H new ATOM 0 HB3 ARG A 10 1.358 11.333 3.466 1.00 5.52 H new ATOM 0 HG2 ARG A 10 -0.153 11.467 5.378 1.00 6.10 H new ATOM 0 HG3 ARG A 10 -0.848 10.449 4.132 1.00 6.10 H new ATOM 0 HD2 ARG A 10 -0.034 8.424 5.351 1.00 6.70 H new ATOM 0 HD3 ARG A 10 0.622 9.456 6.607 1.00 6.70 H new ATOM 0 HE ARG A 10 -2.140 10.110 6.268 1.00 6.91 H new ATOM 0 HH11 ARG A 10 -0.068 7.492 7.430 1.00 8.09 H new ATOM 0 HH12 ARG A 10 -1.277 6.890 8.569 1.00 8.09 H new ATOM 0 HH21 ARG A 10 -3.680 9.327 7.731 1.00 7.93 H new ATOM 0 HH22 ARG A 10 -3.310 7.923 8.739 1.00 7.93 H new ATOM 178 N ASP A 11 3.779 9.095 2.415 1.00 5.06 N ATOM 179 CA ASP A 11 4.812 9.316 1.404 1.00 5.61 C ATOM 180 C ASP A 11 4.821 8.210 0.350 1.00 5.08 C ATOM 181 O ASP A 11 5.734 8.136 -0.472 1.00 5.61 O ATOM 182 CB ASP A 11 6.190 9.432 2.057 1.00 6.59 C ATOM 183 CG ASP A 11 6.383 10.759 2.765 1.00 7.41 C ATOM 184 OD1 ASP A 11 5.467 11.176 3.506 1.00 7.77 O ATOM 185 OD2 ASP A 11 7.450 11.382 2.580 1.00 7.89 O1- ATOM 0 H ASP A 11 4.109 8.639 3.265 1.00 5.06 H new ATOM 0 HA ASP A 11 4.577 10.254 0.901 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.320 8.619 2.772 1.00 6.59 H new ATOM 0 HB3 ASP A 11 6.961 9.314 1.296 1.00 6.59 H new ATOM 190 N GLU A 12 3.802 7.354 0.372 1.00 4.19 N ATOM 191 CA GLU A 12 3.699 6.266 -0.580 1.00 3.98 C ATOM 192 C GLU A 12 3.090 6.792 -1.889 1.00 3.29 C ATOM 193 O GLU A 12 3.399 7.912 -2.298 1.00 3.16 O ATOM 194 CB GLU A 12 2.861 5.143 0.045 1.00 3.93 C ATOM 195 CG GLU A 12 3.531 3.782 -0.010 1.00 4.52 C ATOM 196 CD GLU A 12 4.564 3.598 1.084 1.00 5.23 C ATOM 197 OE1 GLU A 12 5.770 3.726 0.788 1.00 5.69 O ATOM 198 OE2 GLU A 12 4.166 3.325 2.237 1.00 5.68 O1- ATOM 0 H GLU A 12 3.036 7.399 1.044 1.00 4.19 H new ATOM 0 HA GLU A 12 4.681 5.859 -0.819 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.651 5.393 1.085 1.00 3.93 H new ATOM 0 HB3 GLU A 12 1.902 5.087 -0.470 1.00 3.93 H new ATOM 0 HG2 GLU A 12 2.773 3.004 0.076 1.00 4.52 H new ATOM 0 HG3 GLU A 12 4.009 3.655 -0.981 1.00 4.52 H new ATOM 205 N ASP A 13 2.237 6.013 -2.551 1.00 3.08 N ATOM 206 CA ASP A 13 1.634 6.459 -3.805 1.00 2.63 C ATOM 207 C ASP A 13 0.150 6.737 -3.612 1.00 1.80 C ATOM 208 O ASP A 13 -0.599 5.855 -3.192 1.00 1.58 O ATOM 209 CB ASP A 13 1.829 5.426 -4.935 1.00 2.89 C ATOM 210 CG ASP A 13 1.705 6.063 -6.303 1.00 3.75 C ATOM 211 OD1 ASP A 13 2.750 6.269 -6.955 1.00 4.07 O ATOM 212 OD2 ASP A 13 0.568 6.364 -6.719 1.00 4.38 O1- ATOM 0 H ASP A 13 1.951 5.083 -2.246 1.00 3.08 H new ATOM 0 HA ASP A 13 2.140 7.379 -4.099 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.810 4.961 -4.838 1.00 2.89 H new ATOM 0 HB3 ASP A 13 1.089 4.632 -4.835 1.00 2.89 H new ATOM 217 N PRO A 14 -0.306 7.968 -3.913 1.00 1.83 N ATOM 218 CA PRO A 14 -1.715 8.325 -3.779 1.00 1.75 C ATOM 219 C PRO A 14 -2.595 7.329 -4.520 1.00 1.81 C ATOM 220 O PRO A 14 -3.773 7.160 -4.204 1.00 2.21 O ATOM 221 CB PRO A 14 -1.814 9.721 -4.414 1.00 2.45 C ATOM 222 CG PRO A 14 -0.522 9.928 -5.135 1.00 2.84 C ATOM 223 CD PRO A 14 0.497 9.092 -4.416 1.00 2.56 C ATOM 0 HA PRO A 14 -2.052 8.315 -2.742 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -2.659 9.780 -5.100 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -1.966 10.487 -3.654 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -0.606 9.627 -6.179 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -0.237 10.980 -5.129 1.00 2.84 H new ATOM 0 HD2 PRO A 14 1.290 8.756 -5.084 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.975 9.643 -3.606 1.00 2.56 H new ATOM 231 N GLU A 15 -2.002 6.672 -5.512 1.00 1.83 N ATOM 232 CA GLU A 15 -2.703 5.677 -6.303 1.00 2.05 C ATOM 233 C GLU A 15 -2.969 4.415 -5.478 1.00 1.84 C ATOM 234 O GLU A 15 -3.848 3.621 -5.814 1.00 2.30 O ATOM 235 CB GLU A 15 -1.892 5.349 -7.563 1.00 2.31 C ATOM 236 CG GLU A 15 -1.637 6.557 -8.449 1.00 3.05 C ATOM 237 CD GLU A 15 -2.919 7.193 -8.951 1.00 4.04 C ATOM 238 OE1 GLU A 15 -3.401 6.786 -10.029 1.00 4.57 O ATOM 239 OE2 GLU A 15 -3.442 8.097 -8.265 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.030 6.815 -5.786 1.00 1.83 H new ATOM 0 HA GLU A 15 -3.668 6.083 -6.605 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -0.936 4.916 -7.268 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.421 4.590 -8.139 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.063 7.297 -7.892 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -1.027 6.256 -9.301 1.00 3.05 H new ATOM 246 N LEU A 16 -2.206 4.231 -4.396 1.00 1.54 N ATOM 247 CA LEU A 16 -2.387 3.070 -3.523 1.00 1.99 C ATOM 248 C LEU A 16 -3.687 3.180 -2.733 1.00 2.62 C ATOM 249 O LEU A 16 -4.129 2.217 -2.108 1.00 3.26 O ATOM 250 CB LEU A 16 -1.175 2.890 -2.589 1.00 2.13 C ATOM 251 CG LEU A 16 0.146 2.623 -3.328 1.00 2.14 C ATOM 252 CD1 LEU A 16 1.011 1.572 -2.646 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.142 2.165 -4.724 1.00 2.38 C ATOM 0 H LEU A 16 -1.463 4.867 -4.106 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.456 2.181 -4.150 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.064 3.786 -1.978 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.373 2.062 -1.908 1.00 2.13 H new ATOM 0 HG LEU A 16 0.699 3.563 -3.324 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.929 1.430 -3.217 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.259 1.903 -1.638 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.466 0.630 -2.595 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.796 1.976 -5.246 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.730 1.248 -4.692 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -0.702 2.937 -5.252 1.00 2.38 H new ATOM 265 N PHE A 17 -4.293 4.361 -2.767 1.00 2.64 N ATOM 266 CA PHE A 17 -5.558 4.589 -2.088 1.00 3.41 C ATOM 267 C PHE A 17 -6.702 4.607 -3.102 1.00 3.84 C ATOM 268 O PHE A 17 -7.875 4.604 -2.728 1.00 4.59 O ATOM 269 CB PHE A 17 -5.519 5.909 -1.316 1.00 3.49 C ATOM 270 CG PHE A 17 -4.443 5.961 -0.269 1.00 3.24 C ATOM 271 CD1 PHE A 17 -3.178 6.432 -0.580 1.00 3.31 C ATOM 272 CD2 PHE A 17 -4.698 5.539 1.026 1.00 3.50 C ATOM 273 CE1 PHE A 17 -2.185 6.481 0.381 1.00 3.33 C ATOM 274 CE2 PHE A 17 -3.709 5.586 1.992 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.452 6.057 1.668 1.00 3.33 C ATOM 0 H PHE A 17 -3.926 5.176 -3.259 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.725 3.777 -1.380 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.369 6.728 -2.020 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.486 6.071 -0.840 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -2.965 6.765 -1.585 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -5.679 5.169 1.284 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -1.203 6.850 0.126 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -3.920 5.255 2.998 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.678 6.094 2.421 1.00 3.33 H new ATOM 285 N PHE A 18 -6.351 4.626 -4.391 1.00 3.47 N ATOM 286 CA PHE A 18 -7.347 4.644 -5.458 1.00 3.96 C ATOM 287 C PHE A 18 -7.026 3.596 -6.528 1.00 3.55 C ATOM 288 O PHE A 18 -5.954 3.632 -7.132 1.00 2.91 O ATOM 289 CB PHE A 18 -7.413 6.032 -6.097 1.00 4.23 C ATOM 290 CG PHE A 18 -7.847 7.110 -5.144 1.00 4.89 C ATOM 291 CD1 PHE A 18 -6.979 7.586 -4.175 1.00 5.32 C ATOM 292 CD2 PHE A 18 -9.122 7.647 -5.220 1.00 5.32 C ATOM 293 CE1 PHE A 18 -7.376 8.578 -3.298 1.00 5.95 C ATOM 294 CE2 PHE A 18 -9.524 8.638 -4.345 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.650 9.105 -3.383 1.00 6.17 C ATOM 0 H PHE A 18 -5.385 4.629 -4.717 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.315 4.403 -5.018 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.432 6.286 -6.498 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.104 6.003 -6.940 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -5.982 7.178 -4.104 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -9.809 7.287 -5.971 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -6.690 8.941 -2.547 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -10.521 9.047 -4.413 1.00 5.93 H new ATOM 0 HZ PHE A 18 -8.962 9.880 -2.699 1.00 6.17 H new ATOM 305 N PRO A 19 -7.948 2.646 -6.778 1.00 4.05 N ATOM 306 CA PRO A 19 -7.744 1.595 -7.784 1.00 3.82 C ATOM 307 C PRO A 19 -7.558 2.157 -9.190 1.00 3.22 C ATOM 308 O PRO A 19 -8.198 3.141 -9.565 1.00 3.47 O ATOM 309 CB PRO A 19 -9.032 0.766 -7.719 1.00 4.70 C ATOM 310 CG PRO A 19 -9.646 1.096 -6.404 1.00 5.41 C ATOM 311 CD PRO A 19 -9.251 2.514 -6.103 1.00 5.00 C ATOM 0 HA PRO A 19 -6.840 1.022 -7.579 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -9.703 1.017 -8.540 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -8.818 -0.300 -7.797 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -10.730 0.994 -6.444 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -9.290 0.419 -5.627 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -9.980 3.227 -6.490 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.170 2.691 -5.031 1.00 5.00 H new ATOM 319 N VAL A 20 -6.680 1.527 -9.964 1.00 2.75 N ATOM 320 CA VAL A 20 -6.417 1.956 -11.331 1.00 2.39 C ATOM 321 C VAL A 20 -7.613 1.686 -12.233 1.00 2.36 C ATOM 322 O VAL A 20 -8.418 0.793 -11.967 1.00 2.67 O ATOM 323 CB VAL A 20 -5.186 1.252 -11.925 1.00 2.54 C ATOM 324 CG1 VAL A 20 -4.848 1.831 -13.290 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.004 1.363 -10.982 1.00 2.90 C ATOM 0 H VAL A 20 -6.138 0.716 -9.666 1.00 2.75 H new ATOM 0 HA VAL A 20 -6.226 3.028 -11.284 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.419 0.195 -12.053 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -3.974 1.321 -13.695 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -5.694 1.693 -13.963 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -4.633 2.895 -13.191 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.142 0.859 -11.419 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -3.766 2.414 -10.819 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.253 0.896 -10.029 1.00 2.90 H new ATOM 335 N GLY A 21 -7.721 2.465 -13.300 1.00 2.42 N ATOM 336 CA GLY A 21 -8.819 2.297 -14.229 1.00 2.52 C ATOM 337 C GLY A 21 -8.790 3.296 -15.372 1.00 2.65 C ATOM 338 O GLY A 21 -9.469 3.106 -16.381 1.00 3.01 O ATOM 0 H GLY A 21 -7.067 3.211 -13.539 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.791 1.287 -14.637 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -9.761 2.397 -13.690 1.00 2.52 H new ATOM 342 N ASN A 22 -8.007 4.365 -15.224 1.00 2.69 N ATOM 343 CA ASN A 22 -7.922 5.384 -16.261 1.00 3.11 C ATOM 344 C ASN A 22 -6.490 5.598 -16.753 1.00 3.00 C ATOM 345 O ASN A 22 -6.284 6.228 -17.790 1.00 3.47 O ATOM 346 CB ASN A 22 -8.491 6.706 -15.744 1.00 3.74 C ATOM 347 CG ASN A 22 -9.944 6.587 -15.329 1.00 3.98 C ATOM 348 OD1 ASN A 22 -10.250 6.284 -14.176 1.00 4.04 O ATOM 349 ND2 ASN A 22 -10.850 6.826 -16.271 1.00 4.46 N ATOM 0 H ASN A 22 -7.429 4.544 -14.403 1.00 2.69 H new ATOM 0 HA ASN A 22 -8.510 5.030 -17.108 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -7.900 7.045 -14.893 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -8.399 7.466 -16.520 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -11.844 6.761 -16.051 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -10.552 7.074 -17.214 1.00 4.46 H new ATOM 356 N SER A 23 -5.496 5.084 -16.025 1.00 2.51 N ATOM 357 CA SER A 23 -4.108 5.267 -16.441 1.00 2.53 C ATOM 358 C SER A 23 -3.253 4.025 -16.218 1.00 2.10 C ATOM 359 O SER A 23 -3.554 3.180 -15.376 1.00 1.90 O ATOM 360 CB SER A 23 -3.491 6.441 -15.677 1.00 2.85 C ATOM 361 OG SER A 23 -3.502 6.201 -14.281 1.00 2.71 O ATOM 0 H SER A 23 -5.623 4.550 -15.165 1.00 2.51 H new ATOM 0 HA SER A 23 -4.124 5.466 -17.512 1.00 2.53 H new ATOM 0 HB2 SER A 23 -2.467 6.601 -16.014 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.045 7.354 -15.897 1.00 2.85 H new ATOM 0 HG SER A 23 -2.841 6.778 -13.845 1.00 2.71 H new ATOM 367 N GLY A 24 -2.179 3.937 -16.998 1.00 2.24 N ATOM 368 CA GLY A 24 -1.237 2.840 -16.876 1.00 1.95 C ATOM 369 C GLY A 24 -0.130 3.179 -15.896 1.00 1.72 C ATOM 370 O GLY A 24 0.240 2.355 -15.061 1.00 1.47 O ATOM 0 H GLY A 24 -1.943 4.616 -17.721 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -1.759 1.943 -16.544 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -0.807 2.615 -17.852 1.00 1.95 H new ATOM 374 N PRO A 25 0.423 4.402 -15.981 1.00 1.91 N ATOM 375 CA PRO A 25 1.460 4.866 -15.064 1.00 1.84 C ATOM 376 C PRO A 25 1.067 4.623 -13.624 1.00 1.53 C ATOM 377 O PRO A 25 1.921 4.489 -12.755 1.00 1.42 O ATOM 378 CB PRO A 25 1.579 6.358 -15.367 1.00 2.19 C ATOM 379 CG PRO A 25 1.162 6.476 -16.788 1.00 2.48 C ATOM 380 CD PRO A 25 0.100 5.430 -16.992 1.00 2.31 C ATOM 0 HA PRO A 25 2.404 4.338 -15.197 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.938 6.949 -14.713 1.00 2.19 H new ATOM 0 HB3 PRO A 25 2.599 6.714 -15.220 1.00 2.19 H new ATOM 0 HG2 PRO A 25 0.775 7.473 -17.000 1.00 2.48 H new ATOM 0 HG3 PRO A 25 2.006 6.312 -17.458 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -0.899 5.839 -16.842 1.00 2.31 H new ATOM 0 HD3 PRO A 25 0.129 5.021 -18.002 1.00 2.31 H new ATOM 388 N ALA A 26 -0.234 4.569 -13.373 1.00 1.49 N ATOM 389 CA ALA A 26 -0.719 4.354 -12.018 1.00 1.32 C ATOM 390 C ALA A 26 -0.187 3.039 -11.486 1.00 1.06 C ATOM 391 O ALA A 26 0.083 2.905 -10.302 1.00 0.93 O ATOM 392 CB ALA A 26 -2.242 4.355 -11.964 1.00 1.52 C ATOM 0 H ALA A 26 -0.963 4.670 -14.079 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.360 5.175 -11.397 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -2.570 4.192 -10.937 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -2.618 5.315 -12.317 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -2.629 3.558 -12.599 1.00 1.52 H new ATOM 398 N LEU A 27 -0.038 2.072 -12.365 1.00 1.12 N ATOM 399 CA LEU A 27 0.489 0.776 -11.970 1.00 1.08 C ATOM 400 C LEU A 27 1.935 0.917 -11.547 1.00 1.01 C ATOM 401 O LEU A 27 2.368 0.325 -10.560 1.00 0.98 O ATOM 402 CB LEU A 27 0.403 -0.209 -13.127 1.00 1.35 C ATOM 403 CG LEU A 27 -1.009 -0.650 -13.512 1.00 1.62 C ATOM 404 CD1 LEU A 27 -1.774 -1.117 -12.285 1.00 2.10 C ATOM 405 CD2 LEU A 27 -1.747 0.479 -14.206 1.00 2.05 C ATOM 0 H LEU A 27 -0.272 2.154 -13.354 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.105 0.402 -11.136 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.875 0.241 -14.000 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.984 -1.095 -12.871 1.00 1.35 H new ATOM 0 HG LEU A 27 -0.933 -1.487 -14.206 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -2.777 -1.427 -12.578 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -1.252 -1.959 -11.830 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -1.842 -0.300 -11.566 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -2.750 0.148 -14.473 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -1.814 1.336 -13.536 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.207 0.766 -15.109 1.00 2.05 H new ATOM 417 N ALA A 28 2.681 1.698 -12.309 1.00 1.16 N ATOM 418 CA ALA A 28 4.080 1.929 -12.002 1.00 1.33 C ATOM 419 C ALA A 28 4.202 2.779 -10.752 1.00 1.26 C ATOM 420 O ALA A 28 5.094 2.578 -9.925 1.00 1.31 O ATOM 421 CB ALA A 28 4.786 2.590 -13.178 1.00 1.68 C ATOM 0 H ALA A 28 2.342 2.181 -13.141 1.00 1.16 H new ATOM 0 HA ALA A 28 4.563 0.969 -11.818 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.834 2.755 -12.927 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.719 1.943 -14.053 1.00 1.68 H new ATOM 0 HB3 ALA A 28 4.311 3.546 -13.397 1.00 1.68 H new ATOM 427 N GLN A 29 3.277 3.716 -10.616 1.00 1.24 N ATOM 428 CA GLN A 29 3.275 4.617 -9.464 1.00 1.29 C ATOM 429 C GLN A 29 2.905 3.829 -8.219 1.00 1.03 C ATOM 430 O GLN A 29 3.583 3.871 -7.183 1.00 1.10 O ATOM 431 CB GLN A 29 2.262 5.747 -9.694 1.00 1.50 C ATOM 432 CG GLN A 29 2.903 7.073 -10.075 1.00 1.85 C ATOM 433 CD GLN A 29 3.846 6.951 -11.256 1.00 1.88 C ATOM 434 OE1 GLN A 29 3.662 6.103 -12.128 1.00 2.46 O ATOM 435 NE2 GLN A 29 4.865 7.802 -11.289 1.00 2.13 N ATOM 0 H GLN A 29 2.521 3.876 -11.282 1.00 1.24 H new ATOM 0 HA GLN A 29 4.265 5.054 -9.335 1.00 1.29 H new ATOM 0 HB2 GLN A 29 1.570 5.448 -10.481 1.00 1.50 H new ATOM 0 HB3 GLN A 29 1.673 5.885 -8.787 1.00 1.50 H new ATOM 0 HG2 GLN A 29 2.121 7.794 -10.313 1.00 1.85 H new ATOM 0 HG3 GLN A 29 3.450 7.467 -9.218 1.00 1.85 H new ATOM 0 HE21 GLN A 29 4.980 8.490 -10.544 1.00 2.13 H new ATOM 0 HE22 GLN A 29 5.533 7.768 -12.059 1.00 2.13 H new ATOM 444 N ILE A 30 1.826 3.088 -8.365 1.00 0.85 N ATOM 445 CA ILE A 30 1.323 2.225 -7.332 1.00 0.87 C ATOM 446 C ILE A 30 2.327 1.143 -6.963 1.00 0.85 C ATOM 447 O ILE A 30 2.526 0.828 -5.789 1.00 1.00 O ATOM 448 CB ILE A 30 0.015 1.577 -7.814 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.053 2.649 -7.971 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.440 0.492 -6.867 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.175 2.276 -8.908 1.00 1.41 C ATOM 0 H ILE A 30 1.270 3.073 -9.220 1.00 0.85 H new ATOM 0 HA ILE A 30 1.143 2.826 -6.440 1.00 0.87 H new ATOM 0 HB ILE A 30 0.191 1.106 -8.781 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.473 2.873 -6.991 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -0.583 3.564 -8.332 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.367 0.053 -7.235 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.327 -0.280 -6.803 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.608 0.919 -5.878 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -2.892 3.095 -8.962 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -1.770 2.082 -9.901 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -2.675 1.380 -8.539 1.00 1.41 H new ATOM 463 N ALA A 31 2.957 0.587 -7.972 1.00 0.86 N ATOM 464 CA ALA A 31 3.938 -0.464 -7.775 1.00 1.12 C ATOM 465 C ALA A 31 5.096 0.040 -6.931 1.00 1.15 C ATOM 466 O ALA A 31 5.711 -0.717 -6.182 1.00 1.34 O ATOM 467 CB ALA A 31 4.440 -0.979 -9.116 1.00 1.36 C ATOM 0 H ALA A 31 2.808 0.846 -8.947 1.00 0.86 H new ATOM 0 HA ALA A 31 3.460 -1.288 -7.245 1.00 1.12 H new ATOM 0 HB1 ALA A 31 5.175 -1.767 -8.951 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.603 -1.378 -9.689 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.902 -0.162 -9.670 1.00 1.36 H new ATOM 473 N ASP A 32 5.378 1.329 -7.051 1.00 1.13 N ATOM 474 CA ASP A 32 6.491 1.926 -6.333 1.00 1.35 C ATOM 475 C ASP A 32 6.158 2.033 -4.869 1.00 1.35 C ATOM 476 O ASP A 32 6.969 1.710 -4.002 1.00 1.51 O ATOM 477 CB ASP A 32 6.842 3.302 -6.902 1.00 1.57 C ATOM 478 CG ASP A 32 7.379 3.226 -8.318 1.00 1.77 C ATOM 479 OD1 ASP A 32 8.256 2.373 -8.574 1.00 1.97 O ATOM 480 OD2 ASP A 32 6.929 4.022 -9.168 1.00 2.21 O1- ATOM 0 H ASP A 32 4.853 1.978 -7.637 1.00 1.13 H new ATOM 0 HA ASP A 32 7.362 1.283 -6.455 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.955 3.935 -6.887 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.584 3.778 -6.261 1.00 1.57 H new ATOM 485 N ALA A 33 4.952 2.486 -4.606 1.00 1.25 N ATOM 486 CA ALA A 33 4.491 2.626 -3.244 1.00 1.40 C ATOM 487 C ALA A 33 4.302 1.253 -2.620 1.00 1.47 C ATOM 488 O ALA A 33 4.532 1.064 -1.430 1.00 1.68 O ATOM 489 CB ALA A 33 3.217 3.436 -3.207 1.00 1.46 C ATOM 0 H ALA A 33 4.275 2.763 -5.316 1.00 1.25 H new ATOM 0 HA ALA A 33 5.239 3.161 -2.659 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.879 3.535 -2.176 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.403 4.426 -3.625 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.449 2.933 -3.794 1.00 1.46 H new ATOM 495 N LYS A 34 3.868 0.300 -3.437 1.00 1.40 N ATOM 496 CA LYS A 34 3.660 -1.063 -2.975 1.00 1.66 C ATOM 497 C LYS A 34 4.970 -1.659 -2.465 1.00 1.71 C ATOM 498 O LYS A 34 4.986 -2.373 -1.462 1.00 2.01 O ATOM 499 CB LYS A 34 3.088 -1.921 -4.108 1.00 1.75 C ATOM 500 CG LYS A 34 2.916 -3.390 -3.748 1.00 1.91 C ATOM 501 CD LYS A 34 4.161 -4.198 -4.082 1.00 2.07 C ATOM 502 CE LYS A 34 3.912 -5.692 -3.941 1.00 2.56 C ATOM 503 NZ LYS A 34 5.129 -6.489 -4.250 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.654 0.449 -4.423 1.00 1.40 H new ATOM 0 HA LYS A 34 2.946 -1.048 -2.152 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.121 -1.515 -4.404 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.745 -1.845 -4.974 1.00 1.75 H new ATOM 0 HG2 LYS A 34 2.697 -3.481 -2.684 1.00 1.91 H new ATOM 0 HG3 LYS A 34 2.061 -3.799 -4.286 1.00 1.91 H new ATOM 0 HD2 LYS A 34 4.477 -3.976 -5.101 1.00 2.07 H new ATOM 0 HD3 LYS A 34 4.977 -3.900 -3.423 1.00 2.07 H new ATOM 0 HE2 LYS A 34 3.583 -5.911 -2.925 1.00 2.56 H new ATOM 0 HE3 LYS A 34 3.104 -5.990 -4.609 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 4.917 -7.502 -4.142 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 5.429 -6.300 -5.228 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 5.893 -6.224 -3.596 1.00 2.85 H new ATOM 517 N LEU A 35 6.070 -1.358 -3.155 1.00 1.51 N ATOM 518 CA LEU A 35 7.377 -1.878 -2.760 1.00 1.62 C ATOM 519 C LEU A 35 7.877 -1.195 -1.492 1.00 1.70 C ATOM 520 O LEU A 35 8.390 -1.847 -0.583 1.00 1.88 O ATOM 521 CB LEU A 35 8.393 -1.682 -3.889 1.00 1.54 C ATOM 522 CG LEU A 35 8.169 -2.525 -5.155 1.00 1.68 C ATOM 523 CD1 LEU A 35 6.820 -3.237 -5.127 1.00 2.31 C ATOM 524 CD2 LEU A 35 8.282 -1.650 -6.393 1.00 1.65 C ATOM 0 H LEU A 35 6.082 -0.762 -3.983 1.00 1.51 H new ATOM 0 HA LEU A 35 7.266 -2.944 -2.559 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.391 -0.630 -4.173 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.386 -1.906 -3.499 1.00 1.54 H new ATOM 0 HG LEU A 35 8.943 -3.291 -5.187 1.00 1.68 H new ATOM 0 HD11 LEU A 35 6.699 -3.822 -6.038 1.00 2.31 H new ATOM 0 HD12 LEU A 35 6.776 -3.899 -4.262 1.00 2.31 H new ATOM 0 HD13 LEU A 35 6.020 -2.499 -5.060 1.00 2.31 H new ATOM 0 HD21 LEU A 35 8.122 -2.257 -7.284 1.00 1.65 H new ATOM 0 HD22 LEU A 35 7.530 -0.862 -6.351 1.00 1.65 H new ATOM 0 HD23 LEU A 35 9.275 -1.203 -6.433 1.00 1.65 H new ATOM 536 N VAL A 36 7.723 0.123 -1.441 1.00 1.67 N ATOM 537 CA VAL A 36 8.160 0.901 -0.284 1.00 1.92 C ATOM 538 C VAL A 36 7.291 0.615 0.939 1.00 2.27 C ATOM 539 O VAL A 36 7.799 0.436 2.046 1.00 2.56 O ATOM 540 CB VAL A 36 8.134 2.414 -0.583 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.603 3.213 0.624 1.00 2.44 C ATOM 542 CG2 VAL A 36 8.988 2.731 -1.801 1.00 1.96 C ATOM 0 H VAL A 36 7.299 0.676 -2.186 1.00 1.67 H new ATOM 0 HA VAL A 36 9.185 0.598 -0.070 1.00 1.92 H new ATOM 0 HB VAL A 36 7.105 2.701 -0.799 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.576 4.277 0.389 1.00 2.44 H new ATOM 0 HG12 VAL A 36 7.947 3.012 1.471 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.623 2.923 0.878 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.958 3.803 -1.997 1.00 1.96 H new ATOM 0 HG22 VAL A 36 10.017 2.425 -1.613 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.602 2.193 -2.666 1.00 1.96 H new ATOM 552 N CYS A 37 5.980 0.574 0.732 1.00 2.30 N ATOM 553 CA CYS A 37 5.034 0.312 1.812 1.00 2.78 C ATOM 554 C CYS A 37 5.265 -1.074 2.403 1.00 3.05 C ATOM 555 O CYS A 37 5.080 -1.288 3.601 1.00 3.55 O ATOM 556 CB CYS A 37 3.599 0.429 1.289 1.00 2.92 C ATOM 557 SG CYS A 37 2.304 0.291 2.569 1.00 2.70 S ATOM 0 H CYS A 37 5.545 0.720 -0.179 1.00 2.30 H new ATOM 0 HA CYS A 37 5.189 1.052 2.597 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.489 1.388 0.783 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.435 -0.347 0.541 1.00 2.92 H new ATOM 562 N ASN A 38 5.670 -2.013 1.553 1.00 2.91 N ATOM 563 CA ASN A 38 5.926 -3.379 1.992 1.00 3.45 C ATOM 564 C ASN A 38 7.306 -3.509 2.633 1.00 3.36 C ATOM 565 O ASN A 38 7.510 -4.340 3.517 1.00 3.83 O ATOM 566 CB ASN A 38 5.800 -4.349 0.816 1.00 3.70 C ATOM 567 CG ASN A 38 4.371 -4.471 0.323 1.00 3.92 C ATOM 568 OD1 ASN A 38 3.423 -4.298 1.089 1.00 4.18 O ATOM 569 ND2 ASN A 38 4.210 -4.773 -0.959 1.00 4.10 N ATOM 0 H ASN A 38 5.827 -1.852 0.558 1.00 2.91 H new ATOM 0 HA ASN A 38 5.179 -3.631 2.745 1.00 3.45 H new ATOM 0 HB2 ASN A 38 6.437 -4.011 -0.001 1.00 3.70 H new ATOM 0 HB3 ASN A 38 6.163 -5.331 1.117 1.00 3.70 H new ATOM 0 HD21 ASN A 38 3.271 -4.870 -1.346 1.00 4.10 H new ATOM 0 HD22 ASN A 38 5.025 -4.908 -1.557 1.00 4.10 H new ATOM 576 N ARG A 39 8.253 -2.687 2.184 1.00 2.85 N ATOM 577 CA ARG A 39 9.609 -2.729 2.727 1.00 2.71 C ATOM 578 C ARG A 39 9.802 -1.693 3.834 1.00 2.32 C ATOM 579 O ARG A 39 10.846 -1.660 4.486 1.00 2.32 O ATOM 580 CB ARG A 39 10.631 -2.495 1.614 1.00 2.85 C ATOM 581 CG ARG A 39 10.606 -3.562 0.531 1.00 3.52 C ATOM 582 CD ARG A 39 11.630 -3.277 -0.556 1.00 4.09 C ATOM 583 NE ARG A 39 12.992 -3.231 -0.029 1.00 4.53 N ATOM 584 CZ ARG A 39 14.068 -2.999 -0.775 1.00 5.23 C ATOM 585 NH1 ARG A 39 13.948 -2.792 -2.081 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 15.270 -2.974 -0.215 1.00 5.96 N ATOM 0 H ARG A 39 8.109 -1.990 1.453 1.00 2.85 H new ATOM 0 HA ARG A 39 9.762 -3.718 3.159 1.00 2.71 H new ATOM 0 HB2 ARG A 39 10.444 -1.523 1.159 1.00 2.85 H new ATOM 0 HB3 ARG A 39 11.629 -2.456 2.051 1.00 2.85 H new ATOM 0 HG2 ARG A 39 10.807 -4.537 0.975 1.00 3.52 H new ATOM 0 HG3 ARG A 39 9.610 -3.611 0.090 1.00 3.52 H new ATOM 0 HD2 ARG A 39 11.565 -4.046 -1.325 1.00 4.09 H new ATOM 0 HD3 ARG A 39 11.395 -2.327 -1.035 1.00 4.09 H new ATOM 0 HE ARG A 39 13.125 -3.386 0.970 1.00 4.53 H new ATOM 0 HH11 ARG A 39 13.026 -2.810 -2.518 1.00 5.50 H new ATOM 0 HH12 ARG A 39 14.777 -2.615 -2.648 1.00 5.50 H new ATOM 0 HH21 ARG A 39 15.369 -3.133 0.788 1.00 5.96 H new ATOM 0 HH22 ARG A 39 16.096 -2.796 -0.787 1.00 5.96 H new ATOM 600 N CYS A 40 8.795 -0.849 4.045 1.00 2.21 N ATOM 601 CA CYS A 40 8.855 0.169 5.087 1.00 2.26 C ATOM 602 C CYS A 40 8.629 -0.472 6.457 1.00 2.61 C ATOM 603 O CYS A 40 7.918 -1.470 6.568 1.00 2.77 O ATOM 604 CB CYS A 40 7.827 1.275 4.793 1.00 2.34 C ATOM 605 SG CYS A 40 7.016 2.021 6.252 1.00 1.86 S ATOM 0 H CYS A 40 7.928 -0.851 3.507 1.00 2.21 H new ATOM 0 HA CYS A 40 9.843 0.628 5.099 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.325 2.067 4.234 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.055 0.863 4.143 1.00 2.34 H new ATOM 610 N PRO A 41 9.235 0.094 7.517 1.00 2.99 N ATOM 611 CA PRO A 41 9.104 -0.430 8.880 1.00 3.58 C ATOM 612 C PRO A 41 7.693 -0.929 9.195 1.00 3.72 C ATOM 613 O PRO A 41 6.752 -0.143 9.298 1.00 4.42 O ATOM 614 CB PRO A 41 9.459 0.783 9.734 1.00 4.16 C ATOM 615 CG PRO A 41 10.462 1.526 8.919 1.00 3.79 C ATOM 616 CD PRO A 41 10.093 1.294 7.474 1.00 3.10 C ATOM 0 HA PRO A 41 9.737 -1.301 9.053 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.581 1.395 9.940 1.00 4.16 H new ATOM 0 HB3 PRO A 41 9.872 0.484 10.697 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.446 2.589 9.158 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.471 1.168 9.124 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.563 2.149 7.054 1.00 3.10 H new ATOM 0 HD3 PRO A 41 10.977 1.132 6.857 1.00 3.10 H new ATOM 624 N VAL A 42 7.563 -2.245 9.341 1.00 3.42 N ATOM 625 CA VAL A 42 6.277 -2.867 9.637 1.00 3.71 C ATOM 626 C VAL A 42 5.857 -2.626 11.086 1.00 3.72 C ATOM 627 O VAL A 42 6.655 -2.778 12.011 1.00 4.29 O ATOM 628 CB VAL A 42 6.314 -4.385 9.368 1.00 4.48 C ATOM 629 CG1 VAL A 42 7.346 -5.063 10.256 1.00 4.82 C ATOM 630 CG2 VAL A 42 4.937 -5.000 9.570 1.00 5.23 C ATOM 0 H VAL A 42 8.337 -2.904 9.258 1.00 3.42 H new ATOM 0 HA VAL A 42 5.546 -2.403 8.975 1.00 3.71 H new ATOM 0 HB VAL A 42 6.606 -4.542 8.330 1.00 4.48 H new ATOM 0 HG11 VAL A 42 7.356 -6.133 10.050 1.00 4.82 H new ATOM 0 HG12 VAL A 42 8.332 -4.645 10.052 1.00 4.82 H new ATOM 0 HG13 VAL A 42 7.091 -4.897 11.303 1.00 4.82 H new ATOM 0 HG21 VAL A 42 4.985 -6.071 9.375 1.00 5.23 H new ATOM 0 HG22 VAL A 42 4.610 -4.832 10.596 1.00 5.23 H new ATOM 0 HG23 VAL A 42 4.228 -4.538 8.883 1.00 5.23 H new ATOM 640 N THR A 43 4.596 -2.251 11.267 1.00 3.43 N ATOM 641 CA THR A 43 4.050 -1.981 12.590 1.00 3.73 C ATOM 642 C THR A 43 2.691 -2.628 12.789 1.00 3.66 C ATOM 643 O THR A 43 2.066 -3.123 11.843 1.00 3.29 O ATOM 644 CB THR A 43 3.870 -0.477 12.841 1.00 3.96 C ATOM 645 OG1 THR A 43 2.964 0.076 11.879 1.00 3.69 O ATOM 646 CG2 THR A 43 5.191 0.253 12.775 1.00 4.50 C ATOM 0 H THR A 43 3.928 -2.126 10.506 1.00 3.43 H new ATOM 0 HA THR A 43 4.775 -2.400 13.288 1.00 3.73 H new ATOM 0 HB THR A 43 3.460 -0.351 13.843 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.893 -0.528 11.111 1.00 3.69 H new ATOM 0 HG21 THR A 43 5.029 1.315 12.957 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.866 -0.146 13.532 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.633 0.117 11.788 1.00 4.50 H new ATOM 654 N THR A 44 2.232 -2.595 14.032 1.00 4.35 N ATOM 655 CA THR A 44 0.931 -3.126 14.378 1.00 4.63 C ATOM 656 C THR A 44 -0.130 -2.455 13.517 1.00 3.94 C ATOM 657 O THR A 44 -1.191 -3.019 13.267 1.00 4.00 O ATOM 658 CB THR A 44 0.600 -2.902 15.866 1.00 5.70 C ATOM 659 OG1 THR A 44 1.625 -3.476 16.688 1.00 6.41 O ATOM 660 CG2 THR A 44 -0.745 -3.518 16.224 1.00 6.27 C ATOM 0 H THR A 44 2.749 -2.202 14.819 1.00 4.35 H new ATOM 0 HA THR A 44 0.945 -4.201 14.196 1.00 4.63 H new ATOM 0 HB THR A 44 0.548 -1.828 16.044 1.00 5.70 H new ATOM 0 HG1 THR A 44 1.408 -3.328 17.632 1.00 6.41 H new ATOM 0 HG21 THR A 44 -0.955 -3.346 17.280 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.528 -3.060 15.619 1.00 6.27 H new ATOM 0 HG23 THR A 44 -0.717 -4.590 16.030 1.00 6.27 H new ATOM 668 N GLU A 45 0.165 -1.230 13.075 1.00 3.59 N ATOM 669 CA GLU A 45 -0.764 -0.480 12.237 1.00 3.30 C ATOM 670 C GLU A 45 -1.077 -1.253 10.961 1.00 2.69 C ATOM 671 O GLU A 45 -2.234 -1.381 10.563 1.00 2.95 O ATOM 672 CB GLU A 45 -0.170 0.884 11.871 1.00 3.58 C ATOM 673 CG GLU A 45 -0.172 1.876 13.024 1.00 3.98 C ATOM 674 CD GLU A 45 0.602 1.379 14.229 1.00 4.30 C ATOM 675 OE1 GLU A 45 -0.010 0.722 15.097 1.00 4.58 O ATOM 676 OE2 GLU A 45 1.819 1.646 14.305 1.00 4.71 O1- ATOM 0 H GLU A 45 1.036 -0.741 13.284 1.00 3.59 H new ATOM 0 HA GLU A 45 -1.685 -0.333 12.801 1.00 3.30 H new ATOM 0 HB2 GLU A 45 0.854 0.744 11.524 1.00 3.58 H new ATOM 0 HB3 GLU A 45 -0.734 1.305 11.039 1.00 3.58 H new ATOM 0 HG2 GLU A 45 0.257 2.819 12.686 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -1.201 2.081 13.319 1.00 3.98 H new ATOM 683 N CYS A 46 -0.030 -1.765 10.330 1.00 2.29 N ATOM 684 CA CYS A 46 -0.170 -2.521 9.090 1.00 2.34 C ATOM 685 C CYS A 46 -0.824 -3.877 9.338 1.00 2.72 C ATOM 686 O CYS A 46 -1.722 -4.285 8.601 1.00 3.24 O ATOM 687 CB CYS A 46 1.191 -2.716 8.416 1.00 2.42 C ATOM 688 SG CYS A 46 2.406 -1.403 8.771 1.00 2.25 S ATOM 0 H CYS A 46 0.931 -1.671 10.657 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.814 -1.944 8.427 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.606 -3.673 8.734 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.043 -2.775 7.338 1.00 2.42 H new ATOM 693 N LEU A 47 -0.372 -4.575 10.381 1.00 2.97 N ATOM 694 CA LEU A 47 -0.922 -5.894 10.701 1.00 3.78 C ATOM 695 C LEU A 47 -2.379 -5.788 11.128 1.00 4.19 C ATOM 696 O LEU A 47 -3.233 -6.541 10.661 1.00 4.73 O ATOM 697 CB LEU A 47 -0.115 -6.568 11.813 1.00 4.40 C ATOM 698 CG LEU A 47 1.297 -7.003 11.425 1.00 4.55 C ATOM 699 CD1 LEU A 47 2.208 -5.795 11.306 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.847 -7.989 12.443 1.00 5.05 C ATOM 0 H LEU A 47 0.363 -4.255 11.011 1.00 2.97 H new ATOM 0 HA LEU A 47 -0.860 -6.501 9.798 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -0.047 -5.881 12.657 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -0.665 -7.443 12.158 1.00 4.40 H new ATOM 0 HG LEU A 47 1.254 -7.499 10.455 1.00 4.55 H new ATOM 0 HD11 LEU A 47 3.210 -6.121 11.029 1.00 4.85 H new ATOM 0 HD12 LEU A 47 1.821 -5.122 10.541 1.00 4.85 H new ATOM 0 HD13 LEU A 47 2.247 -5.273 12.262 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.854 -8.289 12.152 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.879 -7.518 13.425 1.00 5.05 H new ATOM 0 HD23 LEU A 47 1.204 -8.868 12.483 1.00 5.05 H new ATOM 712 N SER A 48 -2.652 -4.847 12.019 1.00 4.20 N ATOM 713 CA SER A 48 -4.004 -4.635 12.520 1.00 4.87 C ATOM 714 C SER A 48 -4.948 -4.260 11.388 1.00 4.81 C ATOM 715 O SER A 48 -6.119 -4.638 11.386 1.00 5.48 O ATOM 716 CB SER A 48 -4.013 -3.545 13.593 1.00 5.23 C ATOM 717 OG SER A 48 -3.565 -2.308 13.067 1.00 5.85 O ATOM 0 H SER A 48 -1.954 -4.216 12.412 1.00 4.20 H new ATOM 0 HA SER A 48 -4.350 -5.569 12.964 1.00 4.87 H new ATOM 0 HB2 SER A 48 -5.021 -3.431 13.991 1.00 5.23 H new ATOM 0 HB3 SER A 48 -3.374 -3.843 14.424 1.00 5.23 H new ATOM 0 HG SER A 48 -2.644 -2.403 12.746 1.00 5.85 H new ATOM 723 N TRP A 49 -4.426 -3.517 10.425 1.00 4.23 N ATOM 724 CA TRP A 49 -5.216 -3.089 9.278 1.00 4.59 C ATOM 725 C TRP A 49 -5.621 -4.291 8.434 1.00 4.95 C ATOM 726 O TRP A 49 -6.767 -4.402 7.999 1.00 5.71 O ATOM 727 CB TRP A 49 -4.427 -2.092 8.429 1.00 4.34 C ATOM 728 CG TRP A 49 -5.191 -1.581 7.244 1.00 5.19 C ATOM 729 CD1 TRP A 49 -5.220 -2.123 5.992 1.00 5.74 C ATOM 730 CD2 TRP A 49 -6.038 -0.427 7.202 1.00 5.86 C ATOM 731 NE1 TRP A 49 -6.032 -1.376 5.173 1.00 6.60 N ATOM 732 CE2 TRP A 49 -6.547 -0.330 5.893 1.00 6.66 C ATOM 733 CE3 TRP A 49 -6.416 0.533 8.145 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -7.412 0.688 5.504 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -7.275 1.545 7.757 1.00 7.03 C ATOM 736 CH2 TRP A 49 -7.765 1.615 6.446 1.00 7.67 C ATOM 0 H TRP A 49 -3.458 -3.197 10.414 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.118 -2.599 9.645 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.133 -1.248 9.053 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.510 -2.568 8.082 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -4.683 -3.010 5.689 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -6.221 -1.569 4.189 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -6.044 0.485 9.158 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -7.791 0.744 4.494 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -7.573 2.294 8.476 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -8.435 2.417 6.174 1.00 7.67 H new ATOM 747 N ALA A 50 -4.670 -5.190 8.209 1.00 4.62 N ATOM 748 CA ALA A 50 -4.926 -6.392 7.428 1.00 5.25 C ATOM 749 C ALA A 50 -6.004 -7.242 8.088 1.00 5.86 C ATOM 750 O ALA A 50 -6.842 -7.838 7.411 1.00 6.61 O ATOM 751 CB ALA A 50 -3.644 -7.195 7.259 1.00 5.08 C ATOM 0 H ALA A 50 -3.715 -5.108 8.557 1.00 4.62 H new ATOM 0 HA ALA A 50 -5.282 -6.093 6.442 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -3.850 -8.091 6.673 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -2.900 -6.588 6.744 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.263 -7.482 8.239 1.00 5.08 H new ATOM 757 N LEU A 51 -5.976 -7.293 9.417 1.00 5.70 N ATOM 758 CA LEU A 51 -6.951 -8.069 10.172 1.00 6.44 C ATOM 759 C LEU A 51 -8.350 -7.489 10.013 1.00 6.99 C ATOM 760 O LEU A 51 -9.331 -8.224 9.900 1.00 7.73 O ATOM 761 CB LEU A 51 -6.568 -8.111 11.653 1.00 6.49 C ATOM 762 CG LEU A 51 -5.238 -8.804 11.956 1.00 6.39 C ATOM 763 CD1 LEU A 51 -4.958 -8.790 13.452 1.00 6.17 C ATOM 764 CD2 LEU A 51 -5.248 -10.230 11.428 1.00 6.43 C ATOM 0 H LEU A 51 -5.288 -6.806 9.992 1.00 5.70 H new ATOM 0 HA LEU A 51 -6.952 -9.085 9.776 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -6.523 -7.089 12.031 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -7.359 -8.620 12.204 1.00 6.49 H new ATOM 0 HG LEU A 51 -4.441 -8.256 11.452 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.008 -9.287 13.649 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -4.908 -7.759 13.803 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -5.757 -9.314 13.977 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -4.294 -10.708 11.652 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.054 -10.788 11.904 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -5.403 -10.217 10.349 1.00 6.43 H new ATOM 776 N ASN A 52 -8.429 -6.168 10.006 1.00 6.71 N ATOM 777 CA ASN A 52 -9.707 -5.479 9.858 1.00 7.39 C ATOM 778 C ASN A 52 -10.245 -5.621 8.438 1.00 7.94 C ATOM 779 O ASN A 52 -11.450 -5.537 8.209 1.00 8.70 O ATOM 780 CB ASN A 52 -9.563 -3.999 10.218 1.00 7.10 C ATOM 781 CG ASN A 52 -9.379 -3.780 11.707 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.255 -3.746 12.207 1.00 7.08 O ATOM 783 ND2 ASN A 52 -10.486 -3.632 12.425 1.00 7.21 N ATOM 0 H ASN A 52 -7.624 -5.548 10.101 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.418 -5.942 10.543 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.710 -3.580 9.684 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.447 -3.458 9.881 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -10.425 -3.483 13.432 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -11.398 -3.667 11.969 1.00 7.21 H new ATOM 790 N THR A 53 -9.340 -5.836 7.491 1.00 7.71 N ATOM 791 CA THR A 53 -9.719 -5.992 6.092 1.00 8.40 C ATOM 792 C THR A 53 -9.657 -7.453 5.656 1.00 8.70 C ATOM 793 O THR A 53 -9.985 -7.784 4.517 1.00 9.31 O ATOM 794 CB THR A 53 -8.804 -5.160 5.178 1.00 8.44 C ATOM 795 OG1 THR A 53 -7.484 -5.714 5.169 1.00 7.93 O ATOM 796 CG2 THR A 53 -8.747 -3.718 5.653 1.00 8.38 C ATOM 0 H THR A 53 -8.338 -5.906 7.666 1.00 7.71 H new ATOM 0 HA THR A 53 -10.746 -5.637 6.001 1.00 8.40 H new ATOM 0 HB THR A 53 -9.213 -5.184 4.168 1.00 8.44 H new ATOM 0 HG1 THR A 53 -7.357 -6.270 5.966 1.00 7.93 H new ATOM 0 HG21 THR A 53 -8.095 -3.144 4.995 1.00 8.38 H new ATOM 0 HG22 THR A 53 -9.749 -3.289 5.636 1.00 8.38 H new ATOM 0 HG23 THR A 53 -8.356 -3.685 6.670 1.00 8.38 H new ATOM 804 N GLY A 54 -9.235 -8.323 6.568 1.00 8.39 N ATOM 805 CA GLY A 54 -9.143 -9.737 6.258 1.00 8.75 C ATOM 806 C GLY A 54 -8.077 -10.041 5.223 1.00 8.83 C ATOM 807 O GLY A 54 -8.213 -10.984 4.443 1.00 9.34 O ATOM 0 H GLY A 54 -8.955 -8.073 7.517 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -8.926 -10.292 7.171 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -10.108 -10.088 5.894 1.00 8.75 H new ATOM 811 N GLN A 55 -7.014 -9.244 5.215 1.00 8.43 N ATOM 812 CA GLN A 55 -5.922 -9.439 4.269 1.00 8.55 C ATOM 813 C GLN A 55 -4.745 -10.147 4.932 1.00 7.96 C ATOM 814 O GLN A 55 -4.579 -10.089 6.150 1.00 7.58 O ATOM 815 CB GLN A 55 -5.468 -8.094 3.695 1.00 8.86 C ATOM 816 CG GLN A 55 -6.525 -7.408 2.845 1.00 9.52 C ATOM 817 CD GLN A 55 -7.031 -8.277 1.705 1.00 10.46 C ATOM 818 OE1 GLN A 55 -8.195 -8.187 1.315 1.00 10.94 O ATOM 819 NE2 GLN A 55 -6.158 -9.118 1.157 1.00 10.88 N ATOM 0 H GLN A 55 -6.886 -8.458 5.852 1.00 8.43 H new ATOM 0 HA GLN A 55 -6.288 -10.067 3.457 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -5.189 -7.434 4.516 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -4.573 -8.249 3.092 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -7.365 -7.126 3.479 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -6.111 -6.487 2.435 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -5.202 -9.162 1.510 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -6.445 -9.719 0.384 1.00 10.88 H new ATOM 828 N ASP A 56 -3.932 -10.818 4.122 1.00 7.99 N ATOM 829 CA ASP A 56 -2.771 -11.539 4.630 1.00 7.51 C ATOM 830 C ASP A 56 -1.621 -10.579 4.925 1.00 7.22 C ATOM 831 O ASP A 56 -1.288 -9.724 4.102 1.00 7.41 O ATOM 832 CB ASP A 56 -2.320 -12.597 3.622 1.00 7.78 C ATOM 833 CG ASP A 56 -3.404 -13.618 3.335 1.00 8.18 C ATOM 834 OD1 ASP A 56 -3.456 -14.644 4.045 1.00 8.69 O ATOM 835 OD2 ASP A 56 -4.199 -13.392 2.398 1.00 8.18 O1- ATOM 0 H ASP A 56 -4.056 -10.877 3.111 1.00 7.99 H new ATOM 0 HA ASP A 56 -3.058 -12.031 5.559 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -2.029 -12.109 2.692 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -1.436 -13.107 4.005 1.00 7.78 H new ATOM 840 N SER A 57 -1.016 -10.723 6.101 1.00 6.95 N ATOM 841 CA SER A 57 0.096 -9.867 6.498 1.00 6.82 C ATOM 842 C SER A 57 0.980 -10.565 7.527 1.00 6.34 C ATOM 843 O SER A 57 0.505 -11.388 8.310 1.00 6.22 O ATOM 844 CB SER A 57 -0.426 -8.548 7.067 1.00 7.25 C ATOM 845 OG SER A 57 -1.190 -7.843 6.104 1.00 7.82 O ATOM 0 H SER A 57 -1.277 -11.424 6.794 1.00 6.95 H new ATOM 0 HA SER A 57 0.696 -9.659 5.612 1.00 6.82 H new ATOM 0 HB2 SER A 57 -1.038 -8.745 7.947 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.412 -7.932 7.393 1.00 7.25 H new ATOM 0 HG SER A 57 -0.876 -6.916 6.052 1.00 7.82 H new ATOM 851 N GLY A 58 2.266 -10.231 7.520 1.00 6.22 N ATOM 852 CA GLY A 58 3.193 -10.835 8.459 1.00 5.88 C ATOM 853 C GLY A 58 4.521 -10.105 8.514 1.00 5.94 C ATOM 854 O GLY A 58 4.782 -9.347 9.448 1.00 5.81 O ATOM 0 H GLY A 58 2.683 -9.553 6.881 1.00 6.22 H new ATOM 0 HA2 GLY A 58 2.745 -10.843 9.453 1.00 5.88 H new ATOM 0 HA3 GLY A 58 3.364 -11.874 8.178 1.00 5.88 H new ATOM 858 N VAL A 59 5.361 -10.335 7.511 1.00 6.39 N ATOM 859 CA VAL A 59 6.670 -9.695 7.449 1.00 6.72 C ATOM 860 C VAL A 59 6.602 -8.379 6.678 1.00 5.91 C ATOM 861 O VAL A 59 7.378 -7.458 6.934 1.00 6.11 O ATOM 862 CB VAL A 59 7.713 -10.614 6.785 1.00 7.80 C ATOM 863 CG1 VAL A 59 9.095 -9.979 6.827 1.00 8.32 C ATOM 864 CG2 VAL A 59 7.726 -11.978 7.457 1.00 8.69 C ATOM 0 H VAL A 59 5.159 -10.959 6.730 1.00 6.39 H new ATOM 0 HA VAL A 59 6.975 -9.496 8.476 1.00 6.72 H new ATOM 0 HB VAL A 59 7.435 -10.750 5.740 1.00 7.80 H new ATOM 0 HG11 VAL A 59 9.816 -10.645 6.353 1.00 8.32 H new ATOM 0 HG12 VAL A 59 9.075 -9.028 6.295 1.00 8.32 H new ATOM 0 HG13 VAL A 59 9.386 -9.809 7.864 1.00 8.32 H new ATOM 0 HG21 VAL A 59 8.469 -12.614 6.975 1.00 8.69 H new ATOM 0 HG22 VAL A 59 7.977 -11.862 8.511 1.00 8.69 H new ATOM 0 HG23 VAL A 59 6.742 -12.437 7.367 1.00 8.69 H new ATOM 874 N TRP A 60 5.669 -8.298 5.734 1.00 5.23 N ATOM 875 CA TRP A 60 5.503 -7.095 4.927 1.00 4.68 C ATOM 876 C TRP A 60 4.654 -6.060 5.660 1.00 3.77 C ATOM 877 O TRP A 60 3.960 -6.382 6.624 1.00 3.70 O ATOM 878 CB TRP A 60 4.858 -7.442 3.584 1.00 5.13 C ATOM 879 CG TRP A 60 5.669 -8.401 2.767 1.00 6.01 C ATOM 880 CD1 TRP A 60 6.646 -8.088 1.865 1.00 6.56 C ATOM 881 CD2 TRP A 60 5.572 -9.830 2.775 1.00 6.74 C ATOM 882 NE1 TRP A 60 7.162 -9.236 1.314 1.00 7.52 N ATOM 883 CE2 TRP A 60 6.519 -10.317 1.856 1.00 7.62 C ATOM 884 CE3 TRP A 60 4.777 -10.744 3.472 1.00 6.96 C ATOM 885 CZ2 TRP A 60 6.692 -11.679 1.615 1.00 8.57 C ATOM 886 CZ3 TRP A 60 4.949 -12.095 3.232 1.00 7.95 C ATOM 887 CH2 TRP A 60 5.900 -12.551 2.311 1.00 8.69 C ATOM 0 H TRP A 60 5.018 -9.050 5.510 1.00 5.23 H new ATOM 0 HA TRP A 60 6.490 -6.668 4.749 1.00 4.68 H new ATOM 0 HB2 TRP A 60 3.872 -7.871 3.762 1.00 5.13 H new ATOM 0 HB3 TRP A 60 4.708 -6.526 3.013 1.00 5.13 H new ATOM 0 HD1 TRP A 60 6.966 -7.086 1.621 1.00 6.56 H new ATOM 0 HE1 TRP A 60 7.904 -9.277 0.615 1.00 7.52 H new ATOM 0 HE3 TRP A 60 4.042 -10.401 4.185 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 7.425 -12.033 0.905 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 4.339 -12.810 3.764 1.00 7.95 H new ATOM 0 HH2 TRP A 60 6.011 -13.613 2.147 1.00 8.69 H new ATOM 898 N GLY A 61 4.716 -4.816 5.195 1.00 3.53 N ATOM 899 CA GLY A 61 3.950 -3.752 5.814 1.00 3.00 C ATOM 900 C GLY A 61 2.453 -3.974 5.707 1.00 2.29 C ATOM 901 O GLY A 61 1.946 -5.026 6.097 1.00 2.56 O ATOM 0 H GLY A 61 5.284 -4.527 4.399 1.00 3.53 H new ATOM 0 HA2 GLY A 61 4.228 -3.673 6.865 1.00 3.00 H new ATOM 0 HA3 GLY A 61 4.208 -2.803 5.344 1.00 3.00 H new ATOM 905 N GLY A 62 1.746 -2.980 5.179 1.00 2.03 N ATOM 906 CA GLY A 62 0.307 -3.090 5.034 1.00 1.67 C ATOM 907 C GLY A 62 -0.181 -2.581 3.694 1.00 1.78 C ATOM 908 O GLY A 62 0.350 -1.612 3.161 1.00 2.57 O ATOM 0 H GLY A 62 2.144 -2.101 4.849 1.00 2.03 H new ATOM 0 HA2 GLY A 62 0.012 -4.133 5.153 1.00 1.67 H new ATOM 0 HA3 GLY A 62 -0.179 -2.528 5.832 1.00 1.67 H new ATOM 912 N MET A 63 -1.198 -3.232 3.151 1.00 1.47 N ATOM 913 CA MET A 63 -1.754 -2.843 1.859 1.00 1.74 C ATOM 914 C MET A 63 -3.275 -2.983 1.857 1.00 1.64 C ATOM 915 O MET A 63 -3.821 -3.962 2.366 1.00 1.80 O ATOM 916 CB MET A 63 -1.137 -3.702 0.752 1.00 2.36 C ATOM 917 CG MET A 63 -1.707 -3.438 -0.631 1.00 3.35 C ATOM 918 SD MET A 63 -1.220 -4.695 -1.828 1.00 4.59 S ATOM 919 CE MET A 63 0.563 -4.523 -1.792 1.00 5.21 C ATOM 0 H MET A 63 -1.657 -4.033 3.583 1.00 1.47 H new ATOM 0 HA MET A 63 -1.513 -1.796 1.676 1.00 1.74 H new ATOM 0 HB2 MET A 63 -0.061 -3.527 0.729 1.00 2.36 H new ATOM 0 HB3 MET A 63 -1.284 -4.753 0.999 1.00 2.36 H new ATOM 0 HG2 MET A 63 -2.795 -3.400 -0.571 1.00 3.35 H new ATOM 0 HG3 MET A 63 -1.372 -2.461 -0.978 1.00 3.35 H new ATOM 0 HE1 MET A 63 0.996 -5.046 -2.645 1.00 5.21 H new ATOM 0 HE2 MET A 63 0.828 -3.467 -1.841 1.00 5.21 H new ATOM 0 HE3 MET A 63 0.951 -4.952 -0.868 1.00 5.21 H new ATOM 929 N SER A 64 -3.954 -1.995 1.278 1.00 2.06 N ATOM 930 CA SER A 64 -5.404 -1.994 1.204 1.00 2.41 C ATOM 931 C SER A 64 -5.890 -2.829 0.030 1.00 2.12 C ATOM 932 O SER A 64 -5.120 -3.178 -0.865 1.00 1.74 O ATOM 933 CB SER A 64 -5.929 -0.563 1.081 1.00 3.08 C ATOM 934 OG SER A 64 -5.487 0.042 -0.122 1.00 3.03 O ATOM 0 H SER A 64 -3.513 -1.180 0.851 1.00 2.06 H new ATOM 0 HA SER A 64 -5.789 -2.436 2.123 1.00 2.41 H new ATOM 0 HB2 SER A 64 -7.019 -0.569 1.110 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.591 0.026 1.933 1.00 3.08 H new ATOM 0 HG SER A 64 -5.838 0.955 -0.177 1.00 3.03 H new ATOM 940 N GLU A 65 -7.174 -3.140 0.045 1.00 2.58 N ATOM 941 CA GLU A 65 -7.787 -3.934 -1.016 1.00 2.63 C ATOM 942 C GLU A 65 -7.648 -3.226 -2.360 1.00 2.32 C ATOM 943 O GLU A 65 -7.347 -3.853 -3.376 1.00 2.22 O ATOM 944 CB GLU A 65 -9.265 -4.191 -0.713 1.00 3.25 C ATOM 945 CG GLU A 65 -9.496 -5.176 0.423 1.00 3.84 C ATOM 946 CD GLU A 65 -8.976 -4.669 1.753 1.00 4.32 C ATOM 947 OE1 GLU A 65 -7.845 -5.041 2.129 1.00 4.57 O ATOM 948 OE2 GLU A 65 -9.700 -3.897 2.417 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.819 -2.855 0.782 1.00 2.58 H new ATOM 0 HA GLU A 65 -7.269 -4.892 -1.066 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -9.745 -3.245 -0.464 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -9.751 -4.568 -1.613 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -10.563 -5.381 0.509 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -9.008 -6.121 0.184 1.00 3.84 H new ATOM 955 N ASP A 66 -7.865 -1.914 -2.356 1.00 2.33 N ATOM 956 CA ASP A 66 -7.747 -1.119 -3.571 1.00 2.18 C ATOM 957 C ASP A 66 -6.298 -1.101 -4.030 1.00 1.80 C ATOM 958 O ASP A 66 -5.998 -1.164 -5.225 1.00 1.73 O ATOM 959 CB ASP A 66 -8.238 0.309 -3.318 1.00 2.47 C ATOM 960 CG ASP A 66 -9.709 0.360 -2.954 1.00 2.95 C ATOM 961 OD1 ASP A 66 -10.541 0.559 -3.862 1.00 3.41 O ATOM 962 OD2 ASP A 66 -10.029 0.199 -1.756 1.00 3.23 O1- ATOM 0 H ASP A 66 -8.123 -1.381 -1.526 1.00 2.33 H new ATOM 0 HA ASP A 66 -8.364 -1.565 -4.351 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.652 0.754 -2.514 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -8.066 0.912 -4.209 1.00 2.47 H new ATOM 967 N GLU A 67 -5.409 -1.026 -3.054 1.00 1.65 N ATOM 968 CA GLU A 67 -3.978 -1.010 -3.306 1.00 1.46 C ATOM 969 C GLU A 67 -3.549 -2.325 -3.947 1.00 1.50 C ATOM 970 O GLU A 67 -2.697 -2.349 -4.835 1.00 1.58 O ATOM 971 CB GLU A 67 -3.225 -0.782 -1.994 1.00 1.46 C ATOM 972 CG GLU A 67 -1.758 -0.439 -2.174 1.00 1.92 C ATOM 973 CD GLU A 67 -1.078 -0.104 -0.859 1.00 2.66 C ATOM 974 OE1 GLU A 67 -0.042 -0.731 -0.549 1.00 3.17 O ATOM 975 OE2 GLU A 67 -1.583 0.781 -0.137 1.00 3.32 O1- ATOM 0 H GLU A 67 -5.658 -0.975 -2.066 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.741 -0.196 -3.992 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -3.711 0.024 -1.444 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -3.305 -1.680 -1.381 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -1.245 -1.280 -2.641 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -1.666 0.408 -2.854 1.00 1.92 H new ATOM 982 N ARG A 68 -4.149 -3.417 -3.484 1.00 1.69 N ATOM 983 CA ARG A 68 -3.847 -4.741 -4.011 1.00 1.98 C ATOM 984 C ARG A 68 -4.282 -4.849 -5.468 1.00 2.02 C ATOM 985 O ARG A 68 -3.595 -5.460 -6.287 1.00 2.19 O ATOM 986 CB ARG A 68 -4.541 -5.819 -3.177 1.00 2.33 C ATOM 987 CG ARG A 68 -4.268 -7.235 -3.660 1.00 2.67 C ATOM 988 CD ARG A 68 -5.008 -8.262 -2.820 1.00 3.03 C ATOM 989 NE ARG A 68 -4.754 -9.627 -3.275 1.00 3.92 N ATOM 990 CZ ARG A 68 -5.417 -10.692 -2.831 1.00 4.62 C ATOM 991 NH1 ARG A 68 -6.376 -10.555 -1.923 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -5.122 -11.898 -3.297 1.00 5.64 N ATOM 0 H ARG A 68 -4.849 -3.410 -2.742 1.00 1.69 H new ATOM 0 HA ARG A 68 -2.769 -4.893 -3.956 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -4.216 -5.729 -2.140 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -5.616 -5.641 -3.191 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -4.571 -7.330 -4.703 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -3.197 -7.434 -3.620 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -4.704 -8.165 -1.778 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -6.078 -8.060 -2.860 1.00 3.03 H new ATOM 0 HE ARG A 68 -4.026 -9.772 -3.974 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -6.608 -9.630 -1.562 1.00 4.63 H new ATOM 0 HH12 ARG A 68 -6.881 -11.375 -1.587 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -4.387 -12.009 -3.996 1.00 5.64 H new ATOM 0 HH22 ARG A 68 -5.630 -12.714 -2.957 1.00 5.64 H new ATOM 1006 N ARG A 69 -5.429 -4.253 -5.787 1.00 1.95 N ATOM 1007 CA ARG A 69 -5.942 -4.280 -7.150 1.00 2.02 C ATOM 1008 C ARG A 69 -4.963 -3.589 -8.092 1.00 1.88 C ATOM 1009 O ARG A 69 -4.667 -4.092 -9.176 1.00 2.03 O ATOM 1010 CB ARG A 69 -7.313 -3.602 -7.223 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.958 -3.685 -8.597 1.00 2.39 C ATOM 1012 CD ARG A 69 -9.373 -3.131 -8.582 1.00 2.79 C ATOM 1013 NE ARG A 69 -10.238 -3.864 -7.660 1.00 3.21 N ATOM 1014 CZ ARG A 69 -10.939 -4.946 -7.995 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -10.867 -5.441 -9.226 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -11.710 -5.540 -7.095 1.00 4.43 N ATOM 0 H ARG A 69 -6.016 -3.749 -5.123 1.00 1.95 H new ATOM 0 HA ARG A 69 -6.055 -5.320 -7.457 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -7.976 -4.062 -6.491 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -7.207 -2.554 -6.943 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.356 -3.130 -9.317 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -7.976 -4.723 -8.930 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -9.348 -2.079 -8.297 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -9.792 -3.179 -9.587 1.00 2.79 H new ATOM 0 HE ARG A 69 -10.309 -3.526 -6.700 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -10.272 -4.992 -9.922 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -11.407 -6.270 -9.475 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -11.766 -5.168 -6.147 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -12.247 -6.369 -7.351 1.00 4.43 H new ATOM 1030 N ALA A 70 -4.460 -2.436 -7.665 1.00 1.68 N ATOM 1031 CA ALA A 70 -3.494 -1.682 -8.457 1.00 1.64 C ATOM 1032 C ALA A 70 -2.240 -2.513 -8.695 1.00 1.79 C ATOM 1033 O ALA A 70 -1.663 -2.504 -9.782 1.00 1.95 O ATOM 1034 CB ALA A 70 -3.138 -0.395 -7.743 1.00 1.49 C ATOM 0 H ALA A 70 -4.705 -2.003 -6.775 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.940 -1.443 -9.422 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -2.416 0.164 -8.339 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -4.037 0.205 -7.605 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.704 -0.627 -6.770 1.00 1.49 H new ATOM 1040 N LEU A 71 -1.837 -3.235 -7.661 1.00 1.82 N ATOM 1041 CA LEU A 71 -0.653 -4.087 -7.721 1.00 2.05 C ATOM 1042 C LEU A 71 -0.892 -5.274 -8.649 1.00 2.34 C ATOM 1043 O LEU A 71 -0.058 -5.592 -9.496 1.00 2.55 O ATOM 1044 CB LEU A 71 -0.297 -4.578 -6.314 1.00 2.08 C ATOM 1045 CG LEU A 71 1.061 -5.277 -6.180 1.00 2.34 C ATOM 1046 CD1 LEU A 71 1.029 -6.648 -6.837 1.00 3.12 C ATOM 1047 CD2 LEU A 71 2.163 -4.420 -6.785 1.00 2.12 C ATOM 0 H LEU A 71 -2.316 -3.249 -6.761 1.00 1.82 H new ATOM 0 HA LEU A 71 0.178 -3.505 -8.118 1.00 2.05 H new ATOM 0 HB2 LEU A 71 -0.315 -3.725 -5.636 1.00 2.08 H new ATOM 0 HB3 LEU A 71 -1.074 -5.266 -5.981 1.00 2.08 H new ATOM 0 HG LEU A 71 1.272 -5.413 -5.119 1.00 2.34 H new ATOM 0 HD11 LEU A 71 2.003 -7.126 -6.730 1.00 3.12 H new ATOM 0 HD12 LEU A 71 0.268 -7.264 -6.357 1.00 3.12 H new ATOM 0 HD13 LEU A 71 0.793 -6.539 -7.896 1.00 3.12 H new ATOM 0 HD21 LEU A 71 3.120 -4.931 -6.681 1.00 2.12 H new ATOM 0 HD22 LEU A 71 1.954 -4.252 -7.841 1.00 2.12 H new ATOM 0 HD23 LEU A 71 2.205 -3.462 -6.266 1.00 2.12 H new ATOM 1059 N LYS A 72 -2.043 -5.919 -8.495 1.00 2.40 N ATOM 1060 CA LYS A 72 -2.385 -7.068 -9.323 1.00 2.71 C ATOM 1061 C LYS A 72 -2.492 -6.660 -10.786 1.00 2.70 C ATOM 1062 O LYS A 72 -2.206 -7.449 -11.687 1.00 2.97 O ATOM 1063 CB LYS A 72 -3.699 -7.693 -8.852 1.00 2.82 C ATOM 1064 CG LYS A 72 -4.132 -8.900 -9.673 1.00 2.97 C ATOM 1065 CD LYS A 72 -3.154 -10.057 -9.534 1.00 3.44 C ATOM 1066 CE LYS A 72 -3.497 -10.945 -8.346 1.00 4.03 C ATOM 1067 NZ LYS A 72 -3.529 -10.185 -7.066 1.00 5.17 N1+ ATOM 0 H LYS A 72 -2.752 -5.666 -7.807 1.00 2.40 H new ATOM 0 HA LYS A 72 -1.591 -7.809 -9.226 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -3.595 -7.992 -7.809 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -4.484 -6.938 -8.890 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -5.123 -9.221 -9.353 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -4.213 -8.616 -10.722 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -3.162 -10.652 -10.447 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -2.143 -9.667 -9.417 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -4.467 -11.413 -8.513 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -2.764 -11.748 -8.271 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -3.529 -10.851 -6.267 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -2.691 -9.571 -7.006 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -4.389 -9.601 -7.030 1.00 5.17 H new ATOM 1081 N ARG A 73 -2.909 -5.424 -11.009 1.00 2.43 N ATOM 1082 CA ARG A 73 -3.055 -4.894 -12.358 1.00 2.46 C ATOM 1083 C ARG A 73 -1.694 -4.655 -13.005 1.00 2.55 C ATOM 1084 O ARG A 73 -1.531 -4.845 -14.210 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.861 -3.593 -12.337 1.00 2.26 C ATOM 1086 CG ARG A 73 -5.339 -3.787 -12.031 1.00 2.46 C ATOM 1087 CD ARG A 73 -6.090 -4.368 -13.220 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.811 -5.790 -13.407 1.00 2.78 N ATOM 1089 CZ ARG A 73 -6.047 -6.448 -14.540 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.562 -5.817 -15.588 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -5.766 -7.741 -14.626 1.00 3.93 N ATOM 0 H ARG A 73 -3.154 -4.765 -10.270 1.00 2.43 H new ATOM 0 HA ARG A 73 -3.591 -5.634 -12.952 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -3.431 -2.923 -11.593 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.762 -3.100 -13.304 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -5.449 -4.450 -11.173 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -5.782 -2.830 -11.754 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -7.161 -4.225 -13.076 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -5.814 -3.823 -14.123 1.00 2.75 H new ATOM 0 HE ARG A 73 -5.412 -6.308 -12.624 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.779 -4.822 -15.528 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -6.740 -6.327 -16.453 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -5.369 -8.231 -13.824 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -5.947 -8.246 -15.494 1.00 3.93 H new ATOM 1105 N ARG A 74 -0.717 -4.238 -12.202 1.00 2.47 N ATOM 1106 CA ARG A 74 0.622 -3.975 -12.717 1.00 2.62 C ATOM 1107 C ARG A 74 1.316 -5.279 -13.103 1.00 2.91 C ATOM 1108 O ARG A 74 2.051 -5.332 -14.089 1.00 3.11 O ATOM 1109 CB ARG A 74 1.457 -3.197 -11.687 1.00 2.56 C ATOM 1110 CG ARG A 74 2.206 -4.068 -10.685 1.00 2.63 C ATOM 1111 CD ARG A 74 3.601 -4.420 -11.180 1.00 3.24 C ATOM 1112 NE ARG A 74 4.402 -3.229 -11.452 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.682 -3.263 -11.816 1.00 4.48 C ATOM 1114 NH1 ARG A 74 6.310 -4.425 -11.950 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.337 -2.134 -12.046 1.00 5.14 N ATOM 0 H ARG A 74 -0.827 -4.077 -11.201 1.00 2.47 H new ATOM 0 HA ARG A 74 0.529 -3.361 -13.613 1.00 2.62 H new ATOM 0 HB2 ARG A 74 2.178 -2.576 -12.219 1.00 2.56 H new ATOM 0 HB3 ARG A 74 0.798 -2.523 -11.140 1.00 2.56 H new ATOM 0 HG2 ARG A 74 2.279 -3.545 -9.731 1.00 2.63 H new ATOM 0 HG3 ARG A 74 1.642 -4.983 -10.505 1.00 2.63 H new ATOM 0 HD2 ARG A 74 4.106 -5.034 -10.434 1.00 3.24 H new ATOM 0 HD3 ARG A 74 3.523 -5.020 -12.087 1.00 3.24 H new ATOM 0 HE ARG A 74 3.954 -2.318 -11.357 1.00 3.74 H new ATOM 0 HH11 ARG A 74 5.812 -5.297 -11.774 1.00 4.89 H new ATOM 0 HH12 ARG A 74 7.291 -4.445 -12.229 1.00 4.89 H new ATOM 0 HH21 ARG A 74 5.860 -1.238 -11.944 1.00 5.14 H new ATOM 0 HH22 ARG A 74 7.318 -2.161 -12.325 1.00 5.14 H new ATOM 1129 N ASN A 75 1.079 -6.328 -12.321 1.00 2.97 N ATOM 1130 CA ASN A 75 1.680 -7.630 -12.591 1.00 3.31 C ATOM 1131 C ASN A 75 1.041 -8.283 -13.812 1.00 3.49 C ATOM 1132 O ASN A 75 1.710 -8.968 -14.583 1.00 3.76 O ATOM 1133 CB ASN A 75 1.540 -8.548 -11.376 1.00 3.37 C ATOM 1134 CG ASN A 75 2.377 -8.084 -10.199 1.00 3.32 C ATOM 1135 OD1 ASN A 75 3.406 -7.432 -10.374 1.00 3.40 O ATOM 1136 ND2 ASN A 75 1.940 -8.424 -8.992 1.00 3.55 N ATOM 0 H ASN A 75 0.477 -6.302 -11.498 1.00 2.97 H new ATOM 0 HA ASN A 75 2.739 -7.474 -12.796 1.00 3.31 H new ATOM 0 HB2 ASN A 75 0.493 -8.593 -11.078 1.00 3.37 H new ATOM 0 HB3 ASN A 75 1.837 -9.560 -11.653 1.00 3.37 H new ATOM 0 HD21 ASN A 75 2.463 -8.144 -8.163 1.00 3.55 H new ATOM 0 HD22 ASN A 75 1.081 -8.965 -8.894 1.00 3.55 H new ATOM 1143 N ALA A 76 -0.259 -8.063 -13.980 1.00 3.38 N ATOM 1144 CA ALA A 76 -0.990 -8.630 -15.107 1.00 3.59 C ATOM 1145 C ALA A 76 -0.936 -10.154 -15.085 1.00 4.38 C ATOM 1146 O ALA A 76 -1.948 -10.823 -15.297 1.00 4.92 O ATOM 1147 CB ALA A 76 -0.430 -8.099 -16.418 1.00 3.28 C ATOM 0 H ALA A 76 -0.827 -7.496 -13.350 1.00 3.38 H new ATOM 0 HA ALA A 76 -2.034 -8.328 -15.021 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -0.984 -8.530 -17.252 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -0.525 -7.013 -16.441 1.00 3.28 H new ATOM 0 HB3 ALA A 76 0.622 -8.373 -16.502 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.826 1.752 6.272 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.813 0.320 7.394 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.415 2.939 6.806 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.698 1.072 4.714 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.046 1.212 6.222 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.573 3.142 4.903 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.133 -0.332 5.683 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.896 2.116 8.297 1.00 9.54 S