USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=13 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 53 THR OG1 : rot -78:sc= -0.834 USER MOD Set 1.2: A 55 GLN : amide:sc= -1.1 K(o=-1.9,f=-6.4!) USER MOD Set 2.1: A 34 LYS NZ :NH3+ -115:sc= 0.111 (180deg=-0.659) USER MOD Set 2.2: A 38 ASN : amide:sc= -1.7 K(o=-1.6,f=-5.5!) USER MOD Single : A 1 MET CE :methyl 143:sc= -0.179 (180deg=-0.839) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.0737 (180deg=-0.287) USER MOD Single : A 5 HIS : no HD1:sc= -6.92! C(o=-6.9!,f=-7.6!) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0364 (180deg=-0.285) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.383 USER MOD Single : A 29 GLN : amide:sc= -0.155 X(o=-0.15,f=-0.65) USER MOD Single : A 43 THR OG1 : rot -14:sc= 1.24 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -1.22 K(o=-1.2,f=-4.6!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 163:sc= -3.22 (180deg=-4.53!) USER MOD Single : A 64 SER OG : rot -101:sc= 0.0447 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 ASN :FLIP amide:sc= 0 F(o=-1.2,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.968 7.450 16.592 1.00 10.15 N ATOM 2 CA MET A 1 9.080 6.384 15.563 1.00 9.29 C ATOM 3 C MET A 1 7.733 6.117 14.895 1.00 8.34 C ATOM 4 O MET A 1 7.677 5.667 13.751 1.00 7.76 O ATOM 5 CB MET A 1 9.607 5.095 16.196 1.00 9.20 C ATOM 6 CG MET A 1 10.980 5.246 16.830 1.00 10.16 C ATOM 7 SD MET A 1 11.577 3.714 17.569 1.00 10.60 S ATOM 8 CE MET A 1 11.601 2.635 16.140 1.00 10.46 C ATOM 0 H1 MET A 1 9.919 7.729 16.908 1.00 10.15 H new ATOM 0 H2 MET A 1 8.482 8.275 16.186 1.00 10.15 H new ATOM 0 H3 MET A 1 8.424 7.093 17.404 1.00 10.15 H new ATOM 0 HA MET A 1 9.779 6.726 14.800 1.00 9.29 H new ATOM 0 HB2 MET A 1 8.901 4.757 16.955 1.00 9.20 H new ATOM 0 HB3 MET A 1 9.652 4.317 15.433 1.00 9.20 H new ATOM 0 HG2 MET A 1 11.690 5.581 16.074 1.00 10.16 H new ATOM 0 HG3 MET A 1 10.939 6.022 17.595 1.00 10.16 H new ATOM 0 HE1 MET A 1 12.463 1.971 16.200 1.00 10.46 H new ATOM 0 HE2 MET A 1 10.687 2.042 16.117 1.00 10.46 H new ATOM 0 HE3 MET A 1 11.668 3.235 15.232 1.00 10.46 H new ATOM 18 N ASP A 2 6.649 6.394 15.615 1.00 8.30 N ATOM 19 CA ASP A 2 5.308 6.180 15.085 1.00 7.59 C ATOM 20 C ASP A 2 5.038 7.096 13.895 1.00 7.57 C ATOM 21 O ASP A 2 4.570 6.647 12.847 1.00 6.80 O ATOM 22 CB ASP A 2 4.262 6.421 16.177 1.00 7.98 C ATOM 23 CG ASP A 2 2.848 6.160 15.695 1.00 8.24 C ATOM 24 OD1 ASP A 2 2.381 5.010 15.820 1.00 8.51 O ATOM 25 OD2 ASP A 2 2.209 7.108 15.191 1.00 8.43 O1- ATOM 0 H ASP A 2 6.674 6.766 16.564 1.00 8.30 H new ATOM 0 HA ASP A 2 5.240 5.146 14.746 1.00 7.59 H new ATOM 0 HB2 ASP A 2 4.476 5.777 17.030 1.00 7.98 H new ATOM 0 HB3 ASP A 2 4.339 7.450 16.528 1.00 7.98 H new ATOM 30 N TRP A 3 5.343 8.380 14.058 1.00 8.50 N ATOM 31 CA TRP A 3 5.126 9.351 12.988 1.00 8.71 C ATOM 32 C TRP A 3 5.951 8.991 11.759 1.00 8.22 C ATOM 33 O TRP A 3 5.549 9.270 10.630 1.00 7.87 O ATOM 34 CB TRP A 3 5.453 10.778 13.452 1.00 9.94 C ATOM 35 CG TRP A 3 6.470 10.849 14.549 1.00 10.24 C ATOM 36 CD1 TRP A 3 7.724 10.314 14.538 1.00 10.46 C ATOM 37 CD2 TRP A 3 6.317 11.488 15.821 1.00 10.62 C ATOM 38 NE1 TRP A 3 8.359 10.576 15.727 1.00 10.93 N ATOM 39 CE2 TRP A 3 7.518 11.299 16.530 1.00 11.03 C ATOM 40 CE3 TRP A 3 5.282 12.204 16.429 1.00 10.86 C ATOM 41 CZ2 TRP A 3 7.711 11.797 17.817 1.00 11.64 C ATOM 42 CZ3 TRP A 3 5.474 12.698 17.706 1.00 11.49 C ATOM 43 CH2 TRP A 3 6.680 12.494 18.386 1.00 11.85 C ATOM 0 H TRP A 3 5.738 8.771 14.913 1.00 8.50 H new ATOM 0 HA TRP A 3 4.070 9.318 12.722 1.00 8.71 H new ATOM 0 HB2 TRP A 3 5.815 11.352 12.599 1.00 9.94 H new ATOM 0 HB3 TRP A 3 4.535 11.257 13.792 1.00 9.94 H new ATOM 0 HD1 TRP A 3 8.155 9.764 13.714 1.00 10.46 H new ATOM 0 HE1 TRP A 3 9.304 10.280 15.972 1.00 10.93 H new ATOM 0 HE3 TRP A 3 4.349 12.368 15.911 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 8.639 11.639 18.346 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 4.680 13.250 18.187 1.00 11.49 H new ATOM 0 HH2 TRP A 3 6.800 12.895 19.381 1.00 11.85 H new ATOM 54 N ARG A 4 7.105 8.367 11.981 1.00 8.33 N ATOM 55 CA ARG A 4 7.973 7.958 10.881 1.00 8.12 C ATOM 56 C ARG A 4 7.343 6.801 10.115 1.00 6.96 C ATOM 57 O ARG A 4 7.410 6.738 8.884 1.00 6.66 O ATOM 58 CB ARG A 4 9.352 7.547 11.404 1.00 8.77 C ATOM 59 CG ARG A 4 10.185 8.708 11.923 1.00 9.20 C ATOM 60 CD ARG A 4 10.431 9.747 10.839 1.00 9.68 C ATOM 61 NE ARG A 4 11.275 10.841 11.312 1.00 10.56 N ATOM 62 CZ ARG A 4 10.809 11.939 11.906 1.00 11.36 C ATOM 63 NH1 ARG A 4 9.508 12.087 12.120 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 11.649 12.890 12.290 1.00 12.22 N ATOM 0 H ARG A 4 7.459 8.134 12.909 1.00 8.33 H new ATOM 0 HA ARG A 4 8.095 8.807 10.208 1.00 8.12 H new ATOM 0 HB2 ARG A 4 9.224 6.818 12.204 1.00 8.77 H new ATOM 0 HB3 ARG A 4 9.900 7.049 10.604 1.00 8.77 H new ATOM 0 HG2 ARG A 4 9.675 9.174 12.766 1.00 9.20 H new ATOM 0 HG3 ARG A 4 11.140 8.335 12.294 1.00 9.20 H new ATOM 0 HD2 ARG A 4 10.903 9.270 9.980 1.00 9.68 H new ATOM 0 HD3 ARG A 4 9.477 10.147 10.497 1.00 9.68 H new ATOM 0 HE ARG A 4 12.283 10.760 11.180 1.00 10.56 H new ATOM 0 HH11 ARG A 4 8.857 11.357 11.829 1.00 11.43 H new ATOM 0 HH12 ARG A 4 9.159 12.930 12.575 1.00 11.43 H new ATOM 0 HH21 ARG A 4 12.651 12.781 12.131 1.00 12.22 H new ATOM 0 HH22 ARG A 4 11.294 13.731 12.745 1.00 12.22 H new ATOM 78 N HIS A 5 6.713 5.893 10.854 1.00 6.40 N ATOM 79 CA HIS A 5 6.069 4.738 10.249 1.00 5.38 C ATOM 80 C HIS A 5 4.925 5.193 9.340 1.00 4.78 C ATOM 81 O HIS A 5 4.711 4.658 8.236 1.00 4.11 O ATOM 82 CB HIS A 5 5.536 3.813 11.343 1.00 5.14 C ATOM 83 CG HIS A 5 6.597 3.340 12.290 1.00 5.76 C ATOM 84 ND1 HIS A 5 6.324 2.895 13.566 1.00 6.25 N ATOM 85 CD2 HIS A 5 7.942 3.253 12.143 1.00 6.22 C ATOM 86 CE1 HIS A 5 7.453 2.554 14.163 1.00 6.80 C ATOM 87 NE2 HIS A 5 8.448 2.760 13.321 1.00 6.78 N ATOM 0 H HIS A 5 6.636 5.937 11.870 1.00 6.40 H new ATOM 0 HA HIS A 5 6.799 4.195 9.648 1.00 5.38 H new ATOM 0 HB2 HIS A 5 4.763 4.336 11.906 1.00 5.14 H new ATOM 0 HB3 HIS A 5 5.062 2.948 10.879 1.00 5.14 H new ATOM 0 HD2 HIS A 5 8.509 3.521 11.264 1.00 6.22 H new ATOM 0 HE1 HIS A 5 7.545 2.172 15.169 1.00 6.80 H new ATOM 0 HE2 HIS A 5 9.434 2.582 13.514 1.00 6.78 H new ATOM 96 N LYS A 6 4.247 6.250 9.759 1.00 5.27 N ATOM 97 CA LYS A 6 3.153 6.771 8.968 1.00 5.05 C ATOM 98 C LYS A 6 3.696 7.858 8.056 1.00 5.54 C ATOM 99 O LYS A 6 2.986 8.398 7.197 1.00 5.47 O ATOM 100 CB LYS A 6 2.045 7.333 9.864 1.00 5.70 C ATOM 101 CG LYS A 6 1.317 6.275 10.680 1.00 5.45 C ATOM 102 CD LYS A 6 2.152 5.801 11.859 1.00 6.10 C ATOM 103 CE LYS A 6 1.410 4.763 12.685 1.00 6.27 C ATOM 104 NZ LYS A 6 0.125 5.292 13.220 1.00 6.56 N1+ ATOM 0 H LYS A 6 4.433 6.753 10.626 1.00 5.27 H new ATOM 0 HA LYS A 6 2.718 5.966 8.376 1.00 5.05 H new ATOM 0 HB2 LYS A 6 2.478 8.068 10.543 1.00 5.70 H new ATOM 0 HB3 LYS A 6 1.321 7.861 9.243 1.00 5.70 H new ATOM 0 HG2 LYS A 6 0.373 6.681 11.043 1.00 5.45 H new ATOM 0 HG3 LYS A 6 1.074 5.426 10.041 1.00 5.45 H new ATOM 0 HD2 LYS A 6 3.088 5.377 11.496 1.00 6.10 H new ATOM 0 HD3 LYS A 6 2.410 6.652 12.489 1.00 6.10 H new ATOM 0 HE2 LYS A 6 1.213 3.884 12.071 1.00 6.27 H new ATOM 0 HE3 LYS A 6 2.041 4.439 13.512 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 -0.224 4.663 13.971 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 0.277 6.245 13.609 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 -0.577 5.339 12.454 1.00 6.56 H new ATOM 118 N ALA A 7 4.981 8.144 8.235 1.00 6.18 N ATOM 119 CA ALA A 7 5.662 9.119 7.411 1.00 6.81 C ATOM 120 C ALA A 7 5.795 8.537 6.033 1.00 6.18 C ATOM 121 O ALA A 7 5.530 9.198 5.031 1.00 6.24 O ATOM 122 CB ALA A 7 7.026 9.481 7.984 1.00 7.83 C ATOM 0 H ALA A 7 5.568 7.710 8.947 1.00 6.18 H new ATOM 0 HA ALA A 7 5.086 10.044 7.379 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.508 10.215 7.339 1.00 7.83 H new ATOM 0 HB2 ALA A 7 6.902 9.901 8.982 1.00 7.83 H new ATOM 0 HB3 ALA A 7 7.646 8.586 8.041 1.00 7.83 H new ATOM 128 N VAL A 8 6.203 7.271 5.992 1.00 5.69 N ATOM 129 CA VAL A 8 6.326 6.580 4.733 1.00 5.34 C ATOM 130 C VAL A 8 4.932 6.157 4.279 1.00 4.24 C ATOM 131 O VAL A 8 4.704 5.910 3.094 1.00 4.15 O ATOM 132 CB VAL A 8 7.281 5.370 4.805 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.754 4.989 3.408 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.475 5.682 5.702 1.00 6.55 C ATOM 0 H VAL A 8 6.449 6.717 6.812 1.00 5.69 H new ATOM 0 HA VAL A 8 6.770 7.260 4.006 1.00 5.34 H new ATOM 0 HB VAL A 8 6.740 4.527 5.234 1.00 5.55 H new ATOM 0 HG11 VAL A 8 8.427 4.134 3.472 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.894 4.728 2.791 1.00 5.75 H new ATOM 0 HG13 VAL A 8 8.280 5.832 2.959 1.00 5.75 H new ATOM 0 HG21 VAL A 8 9.137 4.817 5.740 1.00 6.55 H new ATOM 0 HG22 VAL A 8 9.018 6.537 5.300 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.124 5.915 6.707 1.00 6.55 H new ATOM 144 N CYS A 9 3.987 6.077 5.240 1.00 3.54 N ATOM 145 CA CYS A 9 2.595 5.756 4.902 1.00 2.62 C ATOM 146 C CYS A 9 2.111 6.691 3.799 1.00 2.96 C ATOM 147 O CYS A 9 1.901 6.285 2.656 1.00 2.62 O ATOM 148 CB CYS A 9 1.668 5.955 6.110 1.00 2.45 C ATOM 149 SG CYS A 9 1.125 4.433 6.935 1.00 1.43 S ATOM 0 H CYS A 9 4.162 6.228 6.234 1.00 3.54 H new ATOM 0 HA CYS A 9 2.566 4.714 4.584 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.181 6.581 6.840 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.786 6.505 5.783 1.00 2.45 H new ATOM 154 N ARG A 10 1.942 7.958 4.177 1.00 3.85 N ATOM 155 CA ARG A 10 1.466 8.998 3.261 1.00 4.48 C ATOM 156 C ARG A 10 2.503 9.355 2.196 1.00 4.75 C ATOM 157 O ARG A 10 2.159 9.875 1.135 1.00 4.85 O ATOM 158 CB ARG A 10 1.080 10.252 4.047 1.00 5.52 C ATOM 159 CG ARG A 10 -0.025 10.016 5.063 1.00 6.10 C ATOM 160 CD ARG A 10 -0.371 11.292 5.815 1.00 6.70 C ATOM 161 NE ARG A 10 -0.832 12.348 4.917 1.00 6.91 N ATOM 162 CZ ARG A 10 -1.197 13.562 5.326 1.00 7.57 C ATOM 163 NH1 ARG A 10 -1.156 13.875 6.614 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 -1.604 14.463 4.444 1.00 7.93 N ATOM 0 H ARG A 10 2.130 8.293 5.122 1.00 3.85 H new ATOM 0 HA ARG A 10 0.592 8.598 2.746 1.00 4.48 H new ATOM 0 HB2 ARG A 10 1.961 10.633 4.563 1.00 5.52 H new ATOM 0 HB3 ARG A 10 0.761 11.025 3.348 1.00 5.52 H new ATOM 0 HG2 ARG A 10 -0.913 9.639 4.556 1.00 6.10 H new ATOM 0 HG3 ARG A 10 0.288 9.248 5.771 1.00 6.10 H new ATOM 0 HD2 ARG A 10 -1.145 11.080 6.553 1.00 6.70 H new ATOM 0 HD3 ARG A 10 0.505 11.639 6.363 1.00 6.70 H new ATOM 0 HE ARG A 10 -0.877 12.144 3.919 1.00 6.91 H new ATOM 0 HH11 ARG A 10 -0.844 13.185 7.297 1.00 8.09 H new ATOM 0 HH12 ARG A 10 -1.437 14.806 6.922 1.00 8.09 H new ATOM 0 HH21 ARG A 10 -1.638 14.227 3.452 1.00 7.93 H new ATOM 0 HH22 ARG A 10 -1.884 15.393 4.757 1.00 7.93 H new ATOM 178 N ASP A 11 3.766 9.076 2.484 1.00 5.06 N ATOM 179 CA ASP A 11 4.855 9.384 1.557 1.00 5.61 C ATOM 180 C ASP A 11 5.026 8.297 0.498 1.00 5.08 C ATOM 181 O ASP A 11 6.010 8.296 -0.243 1.00 5.61 O ATOM 182 CB ASP A 11 6.167 9.591 2.313 1.00 6.59 C ATOM 183 CG ASP A 11 6.209 10.919 3.045 1.00 7.41 C ATOM 184 OD1 ASP A 11 5.219 11.250 3.732 1.00 7.77 O ATOM 185 OD2 ASP A 11 7.230 11.627 2.932 1.00 7.89 O1- ATOM 0 H ASP A 11 4.067 8.636 3.354 1.00 5.06 H new ATOM 0 HA ASP A 11 4.589 10.309 1.046 1.00 5.61 H new ATOM 0 HB2 ASP A 11 6.303 8.780 3.029 1.00 6.59 H new ATOM 0 HB3 ASP A 11 7.000 9.539 1.611 1.00 6.59 H new ATOM 190 N GLU A 12 4.071 7.375 0.422 1.00 4.19 N ATOM 191 CA GLU A 12 4.136 6.292 -0.543 1.00 3.98 C ATOM 192 C GLU A 12 3.639 6.790 -1.912 1.00 3.29 C ATOM 193 O GLU A 12 4.014 7.888 -2.328 1.00 3.16 O ATOM 194 CB GLU A 12 3.314 5.108 -0.019 1.00 3.93 C ATOM 195 CG GLU A 12 4.005 3.765 -0.192 1.00 4.52 C ATOM 196 CD GLU A 12 5.089 3.534 0.842 1.00 5.23 C ATOM 197 OE1 GLU A 12 6.270 3.807 0.536 1.00 5.69 O ATOM 198 OE2 GLU A 12 4.760 3.080 1.958 1.00 5.68 O1- ATOM 0 H GLU A 12 3.244 7.360 1.019 1.00 4.19 H new ATOM 0 HA GLU A 12 5.164 5.954 -0.676 1.00 3.98 H new ATOM 0 HB2 GLU A 12 3.101 5.264 1.038 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.356 5.084 -0.538 1.00 3.93 H new ATOM 0 HG2 GLU A 12 3.265 2.968 -0.123 1.00 4.52 H new ATOM 0 HG3 GLU A 12 4.441 3.710 -1.190 1.00 4.52 H new ATOM 205 N ASP A 13 2.810 6.020 -2.621 1.00 3.08 N ATOM 206 CA ASP A 13 2.330 6.456 -3.928 1.00 2.63 C ATOM 207 C ASP A 13 0.906 6.987 -3.820 1.00 1.80 C ATOM 208 O ASP A 13 0.014 6.289 -3.339 1.00 1.58 O ATOM 209 CB ASP A 13 2.399 5.317 -4.965 1.00 2.89 C ATOM 210 CG ASP A 13 2.139 5.815 -6.371 1.00 3.75 C ATOM 211 OD1 ASP A 13 3.071 5.751 -7.200 1.00 4.07 O ATOM 212 OD2 ASP A 13 1.013 6.274 -6.640 1.00 4.38 O1- ATOM 0 H ASP A 13 2.464 5.110 -2.317 1.00 3.08 H new ATOM 0 HA ASP A 13 2.983 7.258 -4.271 1.00 2.63 H new ATOM 0 HB2 ASP A 13 3.381 4.847 -4.923 1.00 2.89 H new ATOM 0 HB3 ASP A 13 1.667 4.550 -4.711 1.00 2.89 H new ATOM 217 N PRO A 14 0.668 8.238 -4.263 1.00 1.83 N ATOM 218 CA PRO A 14 -0.662 8.843 -4.204 1.00 1.75 C ATOM 219 C PRO A 14 -1.706 7.942 -4.845 1.00 1.81 C ATOM 220 O PRO A 14 -2.894 8.027 -4.533 1.00 2.21 O ATOM 221 CB PRO A 14 -0.514 10.153 -4.996 1.00 2.45 C ATOM 222 CG PRO A 14 0.798 10.052 -5.701 1.00 2.84 C ATOM 223 CD PRO A 14 1.654 9.146 -4.863 1.00 2.56 C ATOM 0 HA PRO A 14 -0.997 9.005 -3.179 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -1.332 10.276 -5.706 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -0.536 11.017 -4.332 1.00 2.45 H new ATOM 0 HG2 PRO A 14 0.670 9.648 -6.705 1.00 2.84 H new ATOM 0 HG3 PRO A 14 1.259 11.034 -5.808 1.00 2.84 H new ATOM 0 HD2 PRO A 14 2.386 8.608 -5.466 1.00 2.56 H new ATOM 0 HD3 PRO A 14 2.209 9.699 -4.106 1.00 2.56 H new ATOM 231 N GLU A 15 -1.250 7.076 -5.743 1.00 1.83 N ATOM 232 CA GLU A 15 -2.133 6.145 -6.419 1.00 2.05 C ATOM 233 C GLU A 15 -2.625 5.064 -5.453 1.00 1.84 C ATOM 234 O GLU A 15 -3.632 4.408 -5.711 1.00 2.30 O ATOM 235 CB GLU A 15 -1.420 5.520 -7.627 1.00 2.31 C ATOM 236 CG GLU A 15 -0.931 6.546 -8.638 1.00 3.05 C ATOM 237 CD GLU A 15 -2.066 7.325 -9.272 1.00 4.04 C ATOM 238 OE1 GLU A 15 -2.578 6.880 -10.320 1.00 4.57 O ATOM 239 OE2 GLU A 15 -2.443 8.380 -8.721 1.00 4.66 O1- ATOM 0 H GLU A 15 -0.270 7.003 -6.017 1.00 1.83 H new ATOM 0 HA GLU A 15 -3.005 6.691 -6.779 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -0.571 4.934 -7.275 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.101 4.828 -8.123 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -0.249 7.240 -8.146 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -0.362 6.040 -9.418 1.00 3.05 H new ATOM 246 N LEU A 16 -1.910 4.875 -4.340 1.00 1.54 N ATOM 247 CA LEU A 16 -2.314 3.885 -3.339 1.00 1.99 C ATOM 248 C LEU A 16 -3.500 4.396 -2.530 1.00 2.62 C ATOM 249 O LEU A 16 -4.130 3.644 -1.787 1.00 3.26 O ATOM 250 CB LEU A 16 -1.131 3.513 -2.424 1.00 2.13 C ATOM 251 CG LEU A 16 0.135 3.081 -3.176 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.827 1.886 -2.533 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.209 2.727 -4.592 1.00 2.38 C ATOM 0 H LEU A 16 -1.059 5.388 -4.111 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.626 2.979 -3.858 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -0.891 4.369 -1.793 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.439 2.705 -1.761 1.00 2.13 H new ATOM 0 HG LEU A 16 0.822 3.927 -3.139 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.715 1.627 -3.109 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.117 2.139 -1.513 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.145 1.036 -2.516 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.694 2.421 -5.120 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.928 1.908 -4.598 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -0.644 3.595 -5.089 1.00 2.38 H new ATOM 265 N PHE A 17 -3.798 5.684 -2.681 1.00 2.64 N ATOM 266 CA PHE A 17 -4.924 6.299 -1.996 1.00 3.41 C ATOM 267 C PHE A 17 -6.086 6.513 -2.967 1.00 3.84 C ATOM 268 O PHE A 17 -7.195 6.855 -2.555 1.00 4.59 O ATOM 269 CB PHE A 17 -4.506 7.632 -1.373 1.00 3.49 C ATOM 270 CG PHE A 17 -3.434 7.496 -0.330 1.00 3.24 C ATOM 271 CD1 PHE A 17 -3.765 7.300 1.001 1.00 3.31 C ATOM 272 CD2 PHE A 17 -2.095 7.563 -0.681 1.00 3.50 C ATOM 273 CE1 PHE A 17 -2.781 7.173 1.963 1.00 3.33 C ATOM 274 CE2 PHE A 17 -1.106 7.436 0.277 1.00 3.56 C ATOM 275 CZ PHE A 17 -1.450 7.242 1.600 1.00 3.33 C ATOM 0 H PHE A 17 -3.270 6.322 -3.276 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.251 5.629 -1.201 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -4.153 8.297 -2.161 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -5.380 8.104 -0.925 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -4.804 7.246 1.290 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -1.821 7.716 -1.714 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -3.052 7.020 2.997 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -0.066 7.488 -0.009 1.00 3.56 H new ATOM 0 HZ PHE A 17 -0.679 7.144 2.350 1.00 3.33 H new ATOM 285 N PHE A 18 -5.824 6.310 -4.261 1.00 3.47 N ATOM 286 CA PHE A 18 -6.849 6.475 -5.287 1.00 3.96 C ATOM 287 C PHE A 18 -6.920 5.237 -6.182 1.00 3.55 C ATOM 288 O PHE A 18 -5.890 4.674 -6.549 1.00 2.91 O ATOM 289 CB PHE A 18 -6.561 7.717 -6.132 1.00 4.23 C ATOM 290 CG PHE A 18 -6.659 9.003 -5.361 1.00 4.89 C ATOM 291 CD1 PHE A 18 -5.764 9.284 -4.341 1.00 5.32 C ATOM 292 CD2 PHE A 18 -7.646 9.929 -5.658 1.00 5.32 C ATOM 293 CE1 PHE A 18 -5.852 10.467 -3.632 1.00 5.95 C ATOM 294 CE2 PHE A 18 -7.737 11.113 -4.951 1.00 5.93 C ATOM 295 CZ PHE A 18 -6.840 11.383 -3.936 1.00 6.17 C ATOM 0 H PHE A 18 -4.911 6.031 -4.620 1.00 3.47 H new ATOM 0 HA PHE A 18 -7.812 6.601 -4.791 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -5.561 7.633 -6.558 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -7.261 7.749 -6.967 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -4.990 8.571 -4.098 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -8.351 9.723 -6.450 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -5.148 10.675 -2.840 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -8.510 11.828 -5.192 1.00 5.93 H new ATOM 0 HZ PHE A 18 -6.911 12.307 -3.382 1.00 6.17 H new ATOM 305 N PRO A 19 -8.137 4.795 -6.553 1.00 4.05 N ATOM 306 CA PRO A 19 -8.320 3.613 -7.399 1.00 3.82 C ATOM 307 C PRO A 19 -7.953 3.870 -8.861 1.00 3.22 C ATOM 308 O PRO A 19 -8.337 4.888 -9.438 1.00 3.47 O ATOM 309 CB PRO A 19 -9.823 3.301 -7.281 1.00 4.70 C ATOM 310 CG PRO A 19 -10.360 4.229 -6.238 1.00 5.41 C ATOM 311 CD PRO A 19 -9.422 5.399 -6.184 1.00 5.00 C ATOM 0 HA PRO A 19 -7.673 2.796 -7.079 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.328 3.453 -8.235 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -9.984 2.261 -6.997 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.370 4.553 -6.490 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -10.417 3.732 -5.269 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -9.715 6.186 -6.879 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.389 5.847 -5.191 1.00 5.00 H new ATOM 319 N VAL A 20 -7.207 2.939 -9.455 1.00 2.75 N ATOM 320 CA VAL A 20 -6.802 3.050 -10.849 1.00 2.39 C ATOM 321 C VAL A 20 -7.914 2.588 -11.780 1.00 2.36 C ATOM 322 O VAL A 20 -8.762 1.780 -11.402 1.00 2.67 O ATOM 323 CB VAL A 20 -5.540 2.220 -11.132 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.069 2.424 -12.564 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.445 2.577 -10.145 1.00 2.90 C ATOM 0 H VAL A 20 -6.871 2.097 -8.987 1.00 2.75 H new ATOM 0 HA VAL A 20 -6.587 4.103 -11.034 1.00 2.39 H new ATOM 0 HB VAL A 20 -5.784 1.165 -11.008 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.175 1.827 -12.741 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -5.855 2.114 -13.253 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -4.840 3.477 -12.725 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.557 1.982 -10.356 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.203 3.636 -10.237 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.787 2.370 -9.131 1.00 2.90 H new ATOM 335 N GLY A 21 -7.902 3.107 -12.999 1.00 2.42 N ATOM 336 CA GLY A 21 -8.912 2.739 -13.971 1.00 2.52 C ATOM 337 C GLY A 21 -8.760 3.482 -15.284 1.00 2.65 C ATOM 338 O GLY A 21 -9.259 3.033 -16.317 1.00 3.01 O ATOM 0 H GLY A 21 -7.210 3.778 -13.333 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -8.857 1.666 -14.157 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -9.900 2.941 -13.556 1.00 2.52 H new ATOM 342 N ASN A 22 -8.070 4.620 -15.251 1.00 2.69 N ATOM 343 CA ASN A 22 -7.869 5.417 -16.452 1.00 3.11 C ATOM 344 C ASN A 22 -6.441 5.301 -16.987 1.00 3.00 C ATOM 345 O ASN A 22 -6.173 5.695 -18.121 1.00 3.47 O ATOM 346 CB ASN A 22 -8.196 6.884 -16.170 1.00 3.74 C ATOM 347 CG ASN A 22 -9.631 7.081 -15.722 1.00 3.98 C ATOM 348 OD1 ASN A 22 -10.525 7.291 -16.541 1.00 4.04 O ATOM 349 ND2 ASN A 22 -9.858 7.013 -14.416 1.00 4.46 N ATOM 0 H ASN A 22 -7.644 5.007 -14.409 1.00 2.69 H new ATOM 0 HA ASN A 22 -8.542 5.028 -17.216 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -7.523 7.262 -15.400 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -8.015 7.473 -17.069 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -10.804 7.137 -14.056 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -9.086 6.837 -13.773 1.00 4.46 H new ATOM 356 N SER A 23 -5.520 4.763 -16.183 1.00 2.51 N ATOM 357 CA SER A 23 -4.139 4.628 -16.630 1.00 2.53 C ATOM 358 C SER A 23 -3.508 3.310 -16.201 1.00 2.10 C ATOM 359 O SER A 23 -3.922 2.688 -15.223 1.00 1.90 O ATOM 360 CB SER A 23 -3.302 5.786 -16.083 1.00 2.85 C ATOM 361 OG SER A 23 -3.309 5.793 -14.667 1.00 2.71 O ATOM 0 H SER A 23 -5.703 4.422 -15.239 1.00 2.51 H new ATOM 0 HA SER A 23 -4.155 4.646 -17.720 1.00 2.53 H new ATOM 0 HB2 SER A 23 -2.277 5.701 -16.445 1.00 2.85 H new ATOM 0 HB3 SER A 23 -3.695 6.732 -16.457 1.00 2.85 H new ATOM 0 HG SER A 23 -2.766 6.541 -14.341 1.00 2.71 H new ATOM 367 N GLY A 24 -2.495 2.900 -16.958 1.00 2.24 N ATOM 368 CA GLY A 24 -1.757 1.690 -16.651 1.00 1.95 C ATOM 369 C GLY A 24 -0.588 1.984 -15.734 1.00 1.72 C ATOM 370 O GLY A 24 -0.348 1.256 -14.772 1.00 1.47 O ATOM 0 H GLY A 24 -2.169 3.393 -17.790 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -2.420 0.965 -16.179 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -1.395 1.237 -17.574 1.00 1.95 H new ATOM 374 N PRO A 25 0.167 3.061 -16.016 1.00 1.91 N ATOM 375 CA PRO A 25 1.291 3.482 -15.187 1.00 1.84 C ATOM 376 C PRO A 25 0.904 3.549 -13.726 1.00 1.53 C ATOM 377 O PRO A 25 1.749 3.418 -12.849 1.00 1.42 O ATOM 378 CB PRO A 25 1.656 4.861 -15.731 1.00 2.19 C ATOM 379 CG PRO A 25 1.233 4.815 -17.155 1.00 2.48 C ATOM 380 CD PRO A 25 0.002 3.949 -17.189 1.00 2.31 C ATOM 0 HA PRO A 25 2.126 2.783 -15.231 1.00 1.84 H new ATOM 0 HB2 PRO A 25 1.140 5.653 -15.188 1.00 2.19 H new ATOM 0 HB3 PRO A 25 2.725 5.055 -15.639 1.00 2.19 H new ATOM 0 HG2 PRO A 25 1.018 5.815 -17.532 1.00 2.48 H new ATOM 0 HG3 PRO A 25 2.021 4.400 -17.784 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -0.908 4.544 -17.116 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.062 3.380 -18.116 1.00 2.31 H new ATOM 388 N ALA A 26 -0.379 3.763 -13.466 1.00 1.49 N ATOM 389 CA ALA A 26 -0.852 3.859 -12.089 1.00 1.32 C ATOM 390 C ALA A 26 -0.546 2.576 -11.343 1.00 1.06 C ATOM 391 O ALA A 26 -0.267 2.590 -10.152 1.00 0.93 O ATOM 392 CB ALA A 26 -2.348 4.125 -12.036 1.00 1.52 C ATOM 0 H ALA A 26 -1.102 3.872 -14.177 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.334 4.694 -11.617 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -2.669 4.191 -10.996 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -2.569 5.064 -12.544 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -2.880 3.311 -12.529 1.00 1.52 H new ATOM 398 N LEU A 27 -0.606 1.470 -12.053 1.00 1.12 N ATOM 399 CA LEU A 27 -0.318 0.175 -11.461 1.00 1.08 C ATOM 400 C LEU A 27 1.155 0.072 -11.133 1.00 1.01 C ATOM 401 O LEU A 27 1.537 -0.433 -10.079 1.00 0.98 O ATOM 402 CB LEU A 27 -0.704 -0.941 -12.423 1.00 1.35 C ATOM 403 CG LEU A 27 -2.195 -1.024 -12.768 1.00 1.62 C ATOM 404 CD1 LEU A 27 -3.043 -0.602 -11.581 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.510 -0.165 -13.981 1.00 2.05 C ATOM 0 H LEU A 27 -0.852 1.438 -13.042 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.900 0.074 -10.545 1.00 1.08 H new ATOM 0 HB2 LEU A 27 -0.141 -0.812 -13.347 1.00 1.35 H new ATOM 0 HB3 LEU A 27 -0.395 -1.893 -11.992 1.00 1.35 H new ATOM 0 HG LEU A 27 -2.434 -2.060 -13.009 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -4.098 -0.668 -11.846 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.839 -1.260 -10.736 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.801 0.425 -11.308 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.573 -0.236 -14.211 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.254 0.873 -13.768 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.930 -0.514 -14.835 1.00 2.05 H new ATOM 417 N ALA A 28 1.981 0.548 -12.048 1.00 1.16 N ATOM 418 CA ALA A 28 3.417 0.526 -11.842 1.00 1.33 C ATOM 419 C ALA A 28 3.788 1.514 -10.754 1.00 1.26 C ATOM 420 O ALA A 28 4.697 1.280 -9.958 1.00 1.31 O ATOM 421 CB ALA A 28 4.154 0.842 -13.136 1.00 1.68 C ATOM 0 H ALA A 28 1.684 0.952 -12.936 1.00 1.16 H new ATOM 0 HA ALA A 28 3.715 -0.474 -11.528 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.229 0.820 -12.957 1.00 1.68 H new ATOM 0 HB2 ALA A 28 3.896 0.100 -13.892 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.865 1.833 -13.487 1.00 1.68 H new ATOM 427 N GLN A 29 3.055 2.617 -10.724 1.00 1.24 N ATOM 428 CA GLN A 29 3.285 3.660 -9.731 1.00 1.29 C ATOM 429 C GLN A 29 2.861 3.146 -8.366 1.00 1.03 C ATOM 430 O GLN A 29 3.606 3.210 -7.373 1.00 1.10 O ATOM 431 CB GLN A 29 2.478 4.912 -10.100 1.00 1.50 C ATOM 432 CG GLN A 29 3.058 5.683 -11.274 1.00 1.85 C ATOM 433 CD GLN A 29 4.456 6.201 -10.999 1.00 1.88 C ATOM 434 OE1 GLN A 29 4.808 6.490 -9.855 1.00 2.46 O ATOM 435 NE2 GLN A 29 5.260 6.319 -12.048 1.00 2.13 N ATOM 0 H GLN A 29 2.295 2.815 -11.375 1.00 1.24 H new ATOM 0 HA GLN A 29 4.343 3.921 -9.706 1.00 1.29 H new ATOM 0 HB2 GLN A 29 1.456 4.618 -10.338 1.00 1.50 H new ATOM 0 HB3 GLN A 29 2.427 5.570 -9.233 1.00 1.50 H new ATOM 0 HG2 GLN A 29 3.080 5.038 -12.152 1.00 1.85 H new ATOM 0 HG3 GLN A 29 2.404 6.522 -11.511 1.00 1.85 H new ATOM 0 HE21 GLN A 29 4.925 6.067 -12.978 1.00 2.13 H new ATOM 0 HE22 GLN A 29 6.213 6.661 -11.924 1.00 2.13 H new ATOM 444 N ILE A 30 1.658 2.598 -8.345 1.00 0.85 N ATOM 445 CA ILE A 30 1.101 2.016 -7.155 1.00 0.87 C ATOM 446 C ILE A 30 1.953 0.859 -6.656 1.00 0.85 C ATOM 447 O ILE A 30 2.205 0.719 -5.459 1.00 1.00 O ATOM 448 CB ILE A 30 -0.326 1.500 -7.417 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.308 2.660 -7.542 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.750 0.548 -6.320 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.737 2.227 -7.763 1.00 1.41 C ATOM 0 H ILE A 30 1.046 2.548 -9.159 1.00 0.85 H new ATOM 0 HA ILE A 30 1.077 2.798 -6.396 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.329 0.958 -8.362 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.257 3.266 -6.637 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -0.999 3.298 -8.370 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.761 0.191 -6.518 1.00 1.39 H new ATOM 0 HG22 ILE A 30 -0.065 -0.300 -6.289 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.730 1.066 -5.361 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.376 3.107 -7.842 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.803 1.647 -8.683 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.066 1.614 -6.923 1.00 1.41 H new ATOM 463 N ALA A 31 2.391 0.043 -7.588 1.00 0.86 N ATOM 464 CA ALA A 31 3.203 -1.116 -7.274 1.00 1.12 C ATOM 465 C ALA A 31 4.494 -0.691 -6.600 1.00 1.15 C ATOM 466 O ALA A 31 5.027 -1.399 -5.752 1.00 1.34 O ATOM 467 CB ALA A 31 3.498 -1.916 -8.535 1.00 1.36 C ATOM 0 H ALA A 31 2.197 0.161 -8.582 1.00 0.86 H new ATOM 0 HA ALA A 31 2.647 -1.752 -6.585 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.109 -2.783 -8.282 1.00 1.36 H new ATOM 0 HB2 ALA A 31 2.561 -2.250 -8.981 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.036 -1.289 -9.246 1.00 1.36 H new ATOM 473 N ASP A 32 4.967 0.494 -6.952 1.00 1.13 N ATOM 474 CA ASP A 32 6.226 0.985 -6.419 1.00 1.35 C ATOM 475 C ASP A 32 6.052 1.331 -4.967 1.00 1.35 C ATOM 476 O ASP A 32 6.919 1.058 -4.136 1.00 1.51 O ATOM 477 CB ASP A 32 6.722 2.202 -7.203 1.00 1.57 C ATOM 478 CG ASP A 32 7.094 1.861 -8.633 1.00 1.77 C ATOM 479 OD1 ASP A 32 7.773 0.833 -8.841 1.00 1.97 O ATOM 480 OD2 ASP A 32 6.711 2.623 -9.544 1.00 2.21 O1- ATOM 0 H ASP A 32 4.501 1.129 -7.600 1.00 1.13 H new ATOM 0 HA ASP A 32 6.977 0.201 -6.518 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.947 2.969 -7.206 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.589 2.627 -6.697 1.00 1.57 H new ATOM 485 N ALA A 33 4.920 1.926 -4.665 1.00 1.25 N ATOM 486 CA ALA A 33 4.618 2.278 -3.297 1.00 1.40 C ATOM 487 C ALA A 33 4.395 1.015 -2.483 1.00 1.47 C ATOM 488 O ALA A 33 4.723 0.960 -1.304 1.00 1.68 O ATOM 489 CB ALA A 33 3.422 3.195 -3.231 1.00 1.46 C ATOM 0 H ALA A 33 4.199 2.174 -5.342 1.00 1.25 H new ATOM 0 HA ALA A 33 5.463 2.819 -2.872 1.00 1.40 H new ATOM 0 HB1 ALA A 33 3.213 3.447 -2.191 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.631 4.107 -3.790 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.556 2.695 -3.664 1.00 1.46 H new ATOM 495 N LYS A 34 3.812 0.005 -3.124 1.00 1.40 N ATOM 496 CA LYS A 34 3.551 -1.268 -2.464 1.00 1.66 C ATOM 497 C LYS A 34 4.845 -1.902 -1.953 1.00 1.71 C ATOM 498 O LYS A 34 4.898 -2.377 -0.820 1.00 2.01 O ATOM 499 CB LYS A 34 2.852 -2.234 -3.421 1.00 1.75 C ATOM 500 CG LYS A 34 2.598 -3.608 -2.818 1.00 1.91 C ATOM 501 CD LYS A 34 2.481 -4.677 -3.890 1.00 2.07 C ATOM 502 CE LYS A 34 2.567 -6.075 -3.297 1.00 2.56 C ATOM 503 NZ LYS A 34 3.858 -6.299 -2.585 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.512 0.045 -4.098 1.00 1.40 H new ATOM 0 HA LYS A 34 2.901 -1.070 -1.612 1.00 1.66 H new ATOM 0 HB2 LYS A 34 1.901 -1.801 -3.732 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.460 -2.347 -4.319 1.00 1.75 H new ATOM 0 HG2 LYS A 34 3.410 -3.863 -2.137 1.00 1.91 H new ATOM 0 HG3 LYS A 34 1.682 -3.583 -2.227 1.00 1.91 H new ATOM 0 HD2 LYS A 34 1.534 -4.562 -4.417 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.274 -4.544 -4.626 1.00 2.07 H new ATOM 0 HE2 LYS A 34 1.739 -6.227 -2.604 1.00 2.56 H new ATOM 0 HE3 LYS A 34 2.458 -6.814 -4.091 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 4.404 -7.034 -3.079 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 4.404 -5.414 -2.569 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 3.668 -6.606 -1.610 1.00 2.85 H new ATOM 517 N LEU A 35 5.889 -1.909 -2.783 1.00 1.51 N ATOM 518 CA LEU A 35 7.161 -2.506 -2.376 1.00 1.62 C ATOM 519 C LEU A 35 7.822 -1.664 -1.296 1.00 1.70 C ATOM 520 O LEU A 35 8.334 -2.188 -0.307 1.00 1.88 O ATOM 521 CB LEU A 35 8.107 -2.660 -3.569 1.00 1.54 C ATOM 522 CG LEU A 35 7.766 -3.805 -4.524 1.00 1.68 C ATOM 523 CD1 LEU A 35 7.566 -5.100 -3.756 1.00 2.31 C ATOM 524 CD2 LEU A 35 6.529 -3.464 -5.332 1.00 1.65 C ATOM 0 H LEU A 35 5.881 -1.516 -3.724 1.00 1.51 H new ATOM 0 HA LEU A 35 6.950 -3.498 -1.976 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.111 -1.727 -4.132 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.119 -2.810 -3.193 1.00 1.54 H new ATOM 0 HG LEU A 35 8.600 -3.944 -5.212 1.00 1.68 H new ATOM 0 HD11 LEU A 35 7.324 -5.903 -4.453 1.00 2.31 H new ATOM 0 HD12 LEU A 35 8.481 -5.349 -3.219 1.00 2.31 H new ATOM 0 HD13 LEU A 35 6.749 -4.979 -3.045 1.00 2.31 H new ATOM 0 HD21 LEU A 35 6.297 -4.287 -6.008 1.00 1.65 H new ATOM 0 HD22 LEU A 35 5.688 -3.300 -4.658 1.00 1.65 H new ATOM 0 HD23 LEU A 35 6.711 -2.559 -5.912 1.00 1.65 H new ATOM 536 N VAL A 36 7.805 -0.357 -1.498 1.00 1.67 N ATOM 537 CA VAL A 36 8.392 0.569 -0.534 1.00 1.92 C ATOM 538 C VAL A 36 7.618 0.537 0.783 1.00 2.27 C ATOM 539 O VAL A 36 8.188 0.715 1.860 1.00 2.56 O ATOM 540 CB VAL A 36 8.414 2.012 -1.080 1.00 2.08 C ATOM 541 CG1 VAL A 36 9.002 2.970 -0.052 1.00 2.44 C ATOM 542 CG2 VAL A 36 9.200 2.076 -2.381 1.00 1.96 C ATOM 0 H VAL A 36 7.393 0.089 -2.317 1.00 1.67 H new ATOM 0 HA VAL A 36 9.419 0.248 -0.359 1.00 1.92 H new ATOM 0 HB VAL A 36 7.387 2.317 -1.281 1.00 2.08 H new ATOM 0 HG11 VAL A 36 9.008 3.981 -0.459 1.00 2.44 H new ATOM 0 HG12 VAL A 36 8.397 2.947 0.855 1.00 2.44 H new ATOM 0 HG13 VAL A 36 10.022 2.668 0.185 1.00 2.44 H new ATOM 0 HG21 VAL A 36 9.206 3.101 -2.753 1.00 1.96 H new ATOM 0 HG22 VAL A 36 10.224 1.749 -2.204 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.734 1.425 -3.120 1.00 1.96 H new ATOM 552 N CYS A 37 6.315 0.306 0.680 1.00 2.30 N ATOM 553 CA CYS A 37 5.435 0.241 1.842 1.00 2.78 C ATOM 554 C CYS A 37 5.682 -1.039 2.637 1.00 3.05 C ATOM 555 O CYS A 37 5.479 -1.076 3.851 1.00 3.55 O ATOM 556 CB CYS A 37 3.972 0.314 1.380 1.00 2.92 C ATOM 557 SG CYS A 37 2.725 -0.035 2.669 1.00 2.70 S ATOM 0 H CYS A 37 5.838 0.159 -0.210 1.00 2.30 H new ATOM 0 HA CYS A 37 5.648 1.087 2.496 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.785 1.310 0.978 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.831 -0.392 0.562 1.00 2.92 H new ATOM 562 N ASN A 38 6.127 -2.084 1.945 1.00 2.91 N ATOM 563 CA ASN A 38 6.397 -3.366 2.584 1.00 3.45 C ATOM 564 C ASN A 38 7.760 -3.379 3.272 1.00 3.36 C ATOM 565 O ASN A 38 7.947 -4.072 4.272 1.00 3.83 O ATOM 566 CB ASN A 38 6.324 -4.495 1.554 1.00 3.70 C ATOM 567 CG ASN A 38 4.913 -4.728 1.050 1.00 3.92 C ATOM 568 OD1 ASN A 38 4.093 -3.811 1.022 1.00 4.18 O ATOM 569 ND2 ASN A 38 4.624 -5.960 0.648 1.00 4.10 N ATOM 0 H ASN A 38 6.308 -2.067 0.941 1.00 2.91 H new ATOM 0 HA ASN A 38 5.635 -3.520 3.348 1.00 3.45 H new ATOM 0 HB2 ASN A 38 6.973 -4.257 0.711 1.00 3.70 H new ATOM 0 HB3 ASN A 38 6.704 -5.414 1.999 1.00 3.70 H new ATOM 0 HD21 ASN A 38 3.691 -6.177 0.298 1.00 4.10 H new ATOM 0 HD22 ASN A 38 5.335 -6.690 0.689 1.00 4.10 H new ATOM 576 N ARG A 39 8.711 -2.615 2.739 1.00 2.85 N ATOM 577 CA ARG A 39 10.050 -2.567 3.322 1.00 2.71 C ATOM 578 C ARG A 39 10.171 -1.460 4.370 1.00 2.32 C ATOM 579 O ARG A 39 11.192 -1.350 5.051 1.00 2.32 O ATOM 580 CB ARG A 39 11.095 -2.357 2.225 1.00 2.85 C ATOM 581 CG ARG A 39 11.106 -3.458 1.177 1.00 3.52 C ATOM 582 CD ARG A 39 12.158 -3.202 0.110 1.00 4.09 C ATOM 583 NE ARG A 39 12.178 -4.254 -0.904 1.00 4.53 N ATOM 584 CZ ARG A 39 13.007 -4.264 -1.945 1.00 5.23 C ATOM 585 NH1 ARG A 39 13.885 -3.283 -2.114 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 12.958 -5.259 -2.820 1.00 5.96 N ATOM 0 H ARG A 39 8.583 -2.028 1.915 1.00 2.85 H new ATOM 0 HA ARG A 39 10.227 -3.521 3.818 1.00 2.71 H new ATOM 0 HB2 ARG A 39 10.908 -1.402 1.735 1.00 2.85 H new ATOM 0 HB3 ARG A 39 12.082 -2.292 2.683 1.00 2.85 H new ATOM 0 HG2 ARG A 39 11.300 -4.417 1.658 1.00 3.52 H new ATOM 0 HG3 ARG A 39 10.123 -3.528 0.711 1.00 3.52 H new ATOM 0 HD2 ARG A 39 11.963 -2.242 -0.368 1.00 4.09 H new ATOM 0 HD3 ARG A 39 13.140 -3.132 0.579 1.00 4.09 H new ATOM 0 HE ARG A 39 11.518 -5.026 -0.808 1.00 4.53 H new ATOM 0 HH11 ARG A 39 13.927 -2.515 -1.444 1.00 5.50 H new ATOM 0 HH12 ARG A 39 14.517 -3.297 -2.914 1.00 5.50 H new ATOM 0 HH21 ARG A 39 12.285 -6.016 -2.695 1.00 5.96 H new ATOM 0 HH22 ARG A 39 13.593 -5.268 -3.618 1.00 5.96 H new ATOM 600 N CYS A 40 9.132 -0.641 4.497 1.00 2.21 N ATOM 601 CA CYS A 40 9.124 0.436 5.479 1.00 2.26 C ATOM 602 C CYS A 40 8.861 -0.129 6.876 1.00 2.61 C ATOM 603 O CYS A 40 8.219 -1.168 7.016 1.00 2.77 O ATOM 604 CB CYS A 40 8.081 1.497 5.091 1.00 2.34 C ATOM 605 SG CYS A 40 7.138 2.226 6.475 1.00 1.86 S ATOM 0 H CYS A 40 8.285 -0.703 3.932 1.00 2.21 H new ATOM 0 HA CYS A 40 10.101 0.920 5.494 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.589 2.301 4.558 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.376 1.048 4.392 1.00 2.34 H new ATOM 610 N PRO A 41 9.361 0.549 7.926 1.00 2.99 N ATOM 611 CA PRO A 41 9.178 0.116 9.313 1.00 3.58 C ATOM 612 C PRO A 41 7.805 -0.502 9.571 1.00 3.72 C ATOM 613 O PRO A 41 6.778 0.169 9.469 1.00 4.42 O ATOM 614 CB PRO A 41 9.332 1.423 10.081 1.00 4.16 C ATOM 615 CG PRO A 41 10.330 2.203 9.291 1.00 3.79 C ATOM 616 CD PRO A 41 10.151 1.794 7.847 1.00 3.10 C ATOM 0 HA PRO A 41 9.881 -0.666 9.599 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.383 1.954 10.157 1.00 4.16 H new ATOM 0 HB3 PRO A 41 9.681 1.247 11.099 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.169 3.274 9.413 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.344 1.992 9.631 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.630 2.562 7.276 1.00 3.10 H new ATOM 0 HD3 PRO A 41 11.110 1.628 7.357 1.00 3.10 H new ATOM 624 N VAL A 42 7.800 -1.789 9.905 1.00 3.42 N ATOM 625 CA VAL A 42 6.564 -2.513 10.178 1.00 3.71 C ATOM 626 C VAL A 42 5.929 -2.059 11.489 1.00 3.72 C ATOM 627 O VAL A 42 6.611 -1.891 12.500 1.00 4.29 O ATOM 628 CB VAL A 42 6.809 -4.034 10.233 1.00 4.48 C ATOM 629 CG1 VAL A 42 7.783 -4.382 11.348 1.00 4.82 C ATOM 630 CG2 VAL A 42 5.495 -4.782 10.408 1.00 5.23 C ATOM 0 H VAL A 42 8.644 -2.355 9.993 1.00 3.42 H new ATOM 0 HA VAL A 42 5.881 -2.290 9.359 1.00 3.71 H new ATOM 0 HB VAL A 42 7.253 -4.344 9.287 1.00 4.48 H new ATOM 0 HG11 VAL A 42 7.942 -5.460 11.369 1.00 4.82 H new ATOM 0 HG12 VAL A 42 8.733 -3.879 11.171 1.00 4.82 H new ATOM 0 HG13 VAL A 42 7.373 -4.057 12.304 1.00 4.82 H new ATOM 0 HG21 VAL A 42 5.689 -5.854 10.445 1.00 5.23 H new ATOM 0 HG22 VAL A 42 5.018 -4.468 11.336 1.00 5.23 H new ATOM 0 HG23 VAL A 42 4.836 -4.561 9.569 1.00 5.23 H new ATOM 640 N THR A 43 4.616 -1.864 11.458 1.00 3.43 N ATOM 641 CA THR A 43 3.870 -1.427 12.632 1.00 3.73 C ATOM 642 C THR A 43 2.598 -2.232 12.830 1.00 3.66 C ATOM 643 O THR A 43 2.124 -2.919 11.920 1.00 3.29 O ATOM 644 CB THR A 43 3.455 0.049 12.531 1.00 3.96 C ATOM 645 OG1 THR A 43 2.617 0.246 11.387 1.00 3.69 O ATOM 646 CG2 THR A 43 4.660 0.954 12.439 1.00 4.50 C ATOM 0 H THR A 43 4.042 -2.003 10.626 1.00 3.43 H new ATOM 0 HA THR A 43 4.547 -1.575 13.473 1.00 3.73 H new ATOM 0 HB THR A 43 2.904 0.304 13.437 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.678 -0.535 10.798 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.332 1.991 12.369 1.00 4.50 H new ATOM 0 HG22 THR A 43 5.278 0.828 13.328 1.00 4.50 H new ATOM 0 HG23 THR A 43 5.241 0.697 11.554 1.00 4.50 H new ATOM 654 N THR A 44 2.037 -2.115 14.026 1.00 4.35 N ATOM 655 CA THR A 44 0.794 -2.786 14.349 1.00 4.63 C ATOM 656 C THR A 44 -0.281 -2.378 13.349 1.00 3.94 C ATOM 657 O THR A 44 -1.222 -3.125 13.093 1.00 4.00 O ATOM 658 CB THR A 44 0.319 -2.448 15.776 1.00 5.70 C ATOM 659 OG1 THR A 44 1.345 -2.771 16.723 1.00 6.41 O ATOM 660 CG2 THR A 44 -0.952 -3.210 16.121 1.00 6.27 C ATOM 0 H THR A 44 2.427 -1.559 14.787 1.00 4.35 H new ATOM 0 HA THR A 44 0.970 -3.860 14.296 1.00 4.63 H new ATOM 0 HB THR A 44 0.106 -1.380 15.819 1.00 5.70 H new ATOM 0 HG1 THR A 44 1.037 -2.552 17.627 1.00 6.41 H new ATOM 0 HG21 THR A 44 -1.266 -2.954 17.133 1.00 6.27 H new ATOM 0 HG22 THR A 44 -1.740 -2.941 15.417 1.00 6.27 H new ATOM 0 HG23 THR A 44 -0.762 -4.282 16.060 1.00 6.27 H new ATOM 668 N GLU A 45 -0.132 -1.174 12.791 1.00 3.59 N ATOM 669 CA GLU A 45 -1.090 -0.666 11.815 1.00 3.30 C ATOM 670 C GLU A 45 -1.158 -1.584 10.600 1.00 2.69 C ATOM 671 O GLU A 45 -2.240 -1.918 10.117 1.00 2.95 O ATOM 672 CB GLU A 45 -0.701 0.748 11.371 1.00 3.58 C ATOM 673 CG GLU A 45 -0.638 1.747 12.513 1.00 3.98 C ATOM 674 CD GLU A 45 -1.955 1.870 13.254 1.00 4.30 C ATOM 675 OE1 GLU A 45 -2.782 2.720 12.860 1.00 4.58 O ATOM 676 OE2 GLU A 45 -2.159 1.117 14.229 1.00 4.71 O1- ATOM 0 H GLU A 45 0.639 -0.539 12.999 1.00 3.59 H new ATOM 0 HA GLU A 45 -2.071 -0.635 12.289 1.00 3.30 H new ATOM 0 HB2 GLU A 45 0.270 0.711 10.878 1.00 3.58 H new ATOM 0 HB3 GLU A 45 -1.421 1.099 10.632 1.00 3.58 H new ATOM 0 HG2 GLU A 45 0.141 1.445 13.213 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -0.353 2.723 12.121 1.00 3.98 H new ATOM 683 N CYS A 46 0.009 -1.985 10.116 1.00 2.29 N ATOM 684 CA CYS A 46 0.100 -2.857 8.948 1.00 2.34 C ATOM 685 C CYS A 46 -0.392 -4.264 9.283 1.00 2.72 C ATOM 686 O CYS A 46 -1.160 -4.861 8.524 1.00 3.24 O ATOM 687 CB CYS A 46 1.540 -2.914 8.416 1.00 2.42 C ATOM 688 SG CYS A 46 2.568 -1.467 8.847 1.00 2.25 S ATOM 0 H CYS A 46 0.910 -1.721 10.514 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.539 -2.440 8.170 1.00 2.34 H new ATOM 0 HB2 CYS A 46 2.021 -3.813 8.802 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.509 -3.011 7.331 1.00 2.42 H new ATOM 693 N LEU A 47 0.044 -4.790 10.428 1.00 2.97 N ATOM 694 CA LEU A 47 -0.371 -6.128 10.848 1.00 3.78 C ATOM 695 C LEU A 47 -1.873 -6.160 11.074 1.00 4.19 C ATOM 696 O LEU A 47 -2.564 -7.083 10.641 1.00 4.73 O ATOM 697 CB LEU A 47 0.344 -6.555 12.132 1.00 4.40 C ATOM 698 CG LEU A 47 1.831 -6.867 11.979 1.00 4.55 C ATOM 699 CD1 LEU A 47 2.618 -5.587 11.777 1.00 4.85 C ATOM 700 CD2 LEU A 47 2.340 -7.622 13.196 1.00 5.05 C ATOM 0 H LEU A 47 0.676 -4.317 11.074 1.00 2.97 H new ATOM 0 HA LEU A 47 -0.102 -6.825 10.054 1.00 3.78 H new ATOM 0 HB2 LEU A 47 0.230 -5.763 12.872 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -0.156 -7.438 12.530 1.00 4.40 H new ATOM 0 HG LEU A 47 1.968 -7.498 11.101 1.00 4.55 H new ATOM 0 HD11 LEU A 47 3.676 -5.824 11.669 1.00 4.85 H new ATOM 0 HD12 LEU A 47 2.266 -5.082 10.878 1.00 4.85 H new ATOM 0 HD13 LEU A 47 2.478 -4.934 12.639 1.00 4.85 H new ATOM 0 HD21 LEU A 47 3.401 -7.838 13.073 1.00 5.05 H new ATOM 0 HD22 LEU A 47 2.195 -7.014 14.089 1.00 5.05 H new ATOM 0 HD23 LEU A 47 1.790 -8.557 13.301 1.00 5.05 H new ATOM 712 N SER A 48 -2.370 -5.126 11.737 1.00 4.20 N ATOM 713 CA SER A 48 -3.793 -5.017 12.028 1.00 4.87 C ATOM 714 C SER A 48 -4.587 -4.991 10.734 1.00 4.81 C ATOM 715 O SER A 48 -5.701 -5.509 10.659 1.00 5.48 O ATOM 716 CB SER A 48 -4.079 -3.758 12.848 1.00 5.23 C ATOM 717 OG SER A 48 -5.461 -3.640 13.138 1.00 5.85 O ATOM 0 H SER A 48 -1.808 -4.349 12.084 1.00 4.20 H new ATOM 0 HA SER A 48 -4.096 -5.885 12.613 1.00 4.87 H new ATOM 0 HB2 SER A 48 -3.511 -3.789 13.778 1.00 5.23 H new ATOM 0 HB3 SER A 48 -3.743 -2.879 12.298 1.00 5.23 H new ATOM 0 HG SER A 48 -5.617 -2.828 13.664 1.00 5.85 H new ATOM 723 N TRP A 49 -4.000 -4.382 9.716 1.00 4.23 N ATOM 724 CA TRP A 49 -4.633 -4.298 8.410 1.00 4.59 C ATOM 725 C TRP A 49 -4.807 -5.698 7.841 1.00 4.95 C ATOM 726 O TRP A 49 -5.840 -6.022 7.258 1.00 5.71 O ATOM 727 CB TRP A 49 -3.798 -3.438 7.458 1.00 4.34 C ATOM 728 CG TRP A 49 -4.379 -3.347 6.080 1.00 5.19 C ATOM 729 CD1 TRP A 49 -3.936 -3.992 4.960 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.511 -2.571 5.676 1.00 5.86 C ATOM 731 NE1 TRP A 49 -4.725 -3.663 3.885 1.00 6.60 N ATOM 732 CE2 TRP A 49 -5.699 -2.791 4.298 1.00 6.66 C ATOM 733 CE3 TRP A 49 -6.387 -1.710 6.345 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.724 -2.183 3.580 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -7.404 -1.106 5.630 1.00 7.03 C ATOM 736 CH2 TRP A 49 -7.566 -1.346 4.260 1.00 7.67 C ATOM 0 H TRP A 49 -3.084 -3.937 9.770 1.00 4.23 H new ATOM 0 HA TRP A 49 -5.610 -3.828 8.520 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -3.705 -2.434 7.873 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -2.791 -3.851 7.394 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -3.090 -4.662 4.925 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -4.606 -4.011 2.934 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -6.271 -1.520 7.402 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.851 -2.365 2.523 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -8.085 -0.438 6.136 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -8.372 -0.861 3.729 1.00 7.67 H new ATOM 747 N ALA A 50 -3.780 -6.525 8.019 1.00 4.62 N ATOM 748 CA ALA A 50 -3.821 -7.901 7.545 1.00 5.25 C ATOM 749 C ALA A 50 -4.968 -8.651 8.208 1.00 5.86 C ATOM 750 O ALA A 50 -5.669 -9.430 7.562 1.00 6.61 O ATOM 751 CB ALA A 50 -2.497 -8.597 7.820 1.00 5.08 C ATOM 0 H ALA A 50 -2.912 -6.265 8.487 1.00 4.62 H new ATOM 0 HA ALA A 50 -3.987 -7.895 6.468 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -2.544 -9.625 7.460 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -1.694 -8.069 7.305 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -2.302 -8.597 8.892 1.00 5.08 H new ATOM 757 N LEU A 51 -5.155 -8.413 9.504 1.00 5.70 N ATOM 758 CA LEU A 51 -6.232 -9.063 10.244 1.00 6.44 C ATOM 759 C LEU A 51 -7.586 -8.527 9.803 1.00 6.99 C ATOM 760 O LEU A 51 -8.577 -9.255 9.764 1.00 7.73 O ATOM 761 CB LEU A 51 -6.059 -8.878 11.754 1.00 6.49 C ATOM 762 CG LEU A 51 -4.940 -9.703 12.396 1.00 6.39 C ATOM 763 CD1 LEU A 51 -5.077 -11.172 12.026 1.00 6.17 C ATOM 764 CD2 LEU A 51 -3.576 -9.173 11.985 1.00 6.43 C ATOM 0 H LEU A 51 -4.579 -7.780 10.059 1.00 5.70 H new ATOM 0 HA LEU A 51 -6.187 -10.130 10.024 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -5.869 -7.823 11.954 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -7.000 -9.131 12.243 1.00 6.49 H new ATOM 0 HG LEU A 51 -5.029 -9.612 13.479 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -4.273 -11.741 12.492 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -6.038 -11.548 12.377 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -5.019 -11.281 10.943 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -2.796 -9.774 12.453 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -3.476 -9.228 10.901 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -3.477 -8.136 12.306 1.00 6.43 H new ATOM 776 N ASN A 52 -7.616 -7.244 9.471 1.00 6.71 N ATOM 777 CA ASN A 52 -8.843 -6.594 9.026 1.00 7.39 C ATOM 778 C ASN A 52 -9.234 -7.068 7.632 1.00 7.94 C ATOM 779 O ASN A 52 -10.413 -7.102 7.282 1.00 8.70 O ATOM 780 CB ASN A 52 -8.677 -5.074 9.036 1.00 7.10 C ATOM 781 CG ASN A 52 -8.539 -4.516 10.439 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.056 -5.194 11.344 1.00 7.08 O ATOM 783 ND2 ASN A 52 -8.966 -3.272 10.625 1.00 7.21 N ATOM 0 H ASN A 52 -6.802 -6.630 9.501 1.00 6.71 H new ATOM 0 HA ASN A 52 -9.639 -6.866 9.719 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -7.797 -4.804 8.452 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -9.537 -4.614 8.548 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -8.900 -2.843 11.548 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -9.360 -2.746 9.845 1.00 7.21 H new ATOM 790 N THR A 53 -8.233 -7.434 6.844 1.00 7.71 N ATOM 791 CA THR A 53 -8.462 -7.914 5.486 1.00 8.40 C ATOM 792 C THR A 53 -8.334 -9.433 5.408 1.00 8.70 C ATOM 793 O THR A 53 -8.542 -10.030 4.352 1.00 9.31 O ATOM 794 CB THR A 53 -7.470 -7.276 4.498 1.00 8.44 C ATOM 795 OG1 THR A 53 -6.146 -7.758 4.755 1.00 7.93 O ATOM 796 CG2 THR A 53 -7.494 -5.763 4.624 1.00 8.38 C ATOM 0 H THR A 53 -7.252 -7.408 7.121 1.00 7.71 H new ATOM 0 HA THR A 53 -9.477 -7.626 5.213 1.00 8.40 H new ATOM 0 HB THR A 53 -7.765 -7.551 3.485 1.00 8.44 H new ATOM 0 HG1 THR A 53 -5.774 -7.293 5.533 1.00 7.93 H new ATOM 0 HG21 THR A 53 -6.787 -5.328 3.918 1.00 8.38 H new ATOM 0 HG22 THR A 53 -8.497 -5.396 4.406 1.00 8.38 H new ATOM 0 HG23 THR A 53 -7.216 -5.478 5.639 1.00 8.38 H new ATOM 804 N GLY A 54 -7.990 -10.052 6.533 1.00 8.39 N ATOM 805 CA GLY A 54 -7.853 -11.495 6.576 1.00 8.75 C ATOM 806 C GLY A 54 -6.739 -12.013 5.686 1.00 8.83 C ATOM 807 O GLY A 54 -6.868 -13.081 5.087 1.00 9.34 O ATOM 0 H GLY A 54 -7.804 -9.578 7.417 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -7.663 -11.806 7.603 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -8.795 -11.953 6.273 1.00 8.75 H new ATOM 811 N GLN A 55 -5.643 -11.265 5.596 1.00 8.43 N ATOM 812 CA GLN A 55 -4.514 -11.679 4.770 1.00 8.55 C ATOM 813 C GLN A 55 -3.465 -12.405 5.607 1.00 7.96 C ATOM 814 O GLN A 55 -3.048 -11.918 6.658 1.00 7.58 O ATOM 815 CB GLN A 55 -3.887 -10.466 4.081 1.00 8.86 C ATOM 816 CG GLN A 55 -4.791 -9.821 3.043 1.00 9.52 C ATOM 817 CD GLN A 55 -4.178 -8.580 2.425 1.00 10.46 C ATOM 818 OE1 GLN A 55 -2.957 -8.469 2.311 1.00 10.94 O ATOM 819 NE2 GLN A 55 -5.024 -7.640 2.022 1.00 10.88 N ATOM 0 H GLN A 55 -5.513 -10.377 6.080 1.00 8.43 H new ATOM 0 HA GLN A 55 -4.884 -12.367 4.010 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -3.627 -9.724 4.836 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -2.957 -10.772 3.601 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -5.009 -10.544 2.257 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -5.742 -9.559 3.507 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -6.029 -7.775 2.136 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -4.670 -6.783 1.598 1.00 10.88 H new ATOM 828 N ASP A 56 -3.043 -13.573 5.131 1.00 7.99 N ATOM 829 CA ASP A 56 -2.041 -14.367 5.833 1.00 7.51 C ATOM 830 C ASP A 56 -0.639 -13.819 5.587 1.00 7.22 C ATOM 831 O ASP A 56 0.071 -14.283 4.695 1.00 7.41 O ATOM 832 CB ASP A 56 -2.114 -15.829 5.388 1.00 7.78 C ATOM 833 CG ASP A 56 -3.468 -16.453 5.669 1.00 8.18 C ATOM 834 OD1 ASP A 56 -3.646 -17.014 6.770 1.00 8.69 O ATOM 835 OD2 ASP A 56 -4.351 -16.378 4.788 1.00 8.18 O1- ATOM 0 H ASP A 56 -3.379 -13.990 4.263 1.00 7.99 H new ATOM 0 HA ASP A 56 -2.252 -14.308 6.901 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -1.903 -15.892 4.321 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -1.340 -16.401 5.900 1.00 7.78 H new ATOM 840 N SER A 57 -0.250 -12.824 6.376 1.00 6.95 N ATOM 841 CA SER A 57 1.069 -12.217 6.239 1.00 6.82 C ATOM 842 C SER A 57 1.516 -11.574 7.547 1.00 6.34 C ATOM 843 O SER A 57 0.694 -11.089 8.326 1.00 6.22 O ATOM 844 CB SER A 57 1.057 -11.172 5.122 1.00 7.25 C ATOM 845 OG SER A 57 0.122 -10.143 5.395 1.00 7.82 O ATOM 0 H SER A 57 -0.827 -12.422 7.115 1.00 6.95 H new ATOM 0 HA SER A 57 1.778 -13.005 5.985 1.00 6.82 H new ATOM 0 HB2 SER A 57 2.053 -10.743 5.011 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.809 -11.651 4.175 1.00 7.25 H new ATOM 0 HG SER A 57 0.135 -9.487 4.667 1.00 7.82 H new ATOM 851 N GLY A 58 2.824 -11.573 7.782 1.00 6.22 N ATOM 852 CA GLY A 58 3.361 -10.981 8.992 1.00 5.88 C ATOM 853 C GLY A 58 3.860 -9.569 8.760 1.00 5.94 C ATOM 854 O GLY A 58 3.206 -8.600 9.146 1.00 5.81 O ATOM 0 H GLY A 58 3.522 -11.972 7.155 1.00 6.22 H new ATOM 0 HA2 GLY A 58 2.591 -10.971 9.763 1.00 5.88 H new ATOM 0 HA3 GLY A 58 4.179 -11.598 9.365 1.00 5.88 H new ATOM 858 N VAL A 59 5.023 -9.453 8.127 1.00 6.39 N ATOM 859 CA VAL A 59 5.605 -8.149 7.835 1.00 6.72 C ATOM 860 C VAL A 59 5.159 -7.657 6.463 1.00 5.91 C ATOM 861 O VAL A 59 5.879 -7.805 5.475 1.00 6.11 O ATOM 862 CB VAL A 59 7.145 -8.194 7.883 1.00 7.80 C ATOM 863 CG1 VAL A 59 7.729 -6.804 7.677 1.00 8.32 C ATOM 864 CG2 VAL A 59 7.621 -8.791 9.197 1.00 8.69 C ATOM 0 H VAL A 59 5.580 -10.245 7.807 1.00 6.39 H new ATOM 0 HA VAL A 59 5.253 -7.459 8.602 1.00 6.72 H new ATOM 0 HB VAL A 59 7.496 -8.833 7.072 1.00 7.80 H new ATOM 0 HG11 VAL A 59 8.817 -6.857 7.714 1.00 8.32 H new ATOM 0 HG12 VAL A 59 7.418 -6.419 6.706 1.00 8.32 H new ATOM 0 HG13 VAL A 59 7.371 -6.139 8.463 1.00 8.32 H new ATOM 0 HG21 VAL A 59 8.711 -8.815 9.212 1.00 8.69 H new ATOM 0 HG22 VAL A 59 7.259 -8.182 10.026 1.00 8.69 H new ATOM 0 HG23 VAL A 59 7.235 -9.805 9.297 1.00 8.69 H new ATOM 874 N TRP A 60 3.963 -7.080 6.407 1.00 5.23 N ATOM 875 CA TRP A 60 3.415 -6.573 5.154 1.00 4.68 C ATOM 876 C TRP A 60 3.243 -5.058 5.210 1.00 3.77 C ATOM 877 O TRP A 60 3.088 -4.481 6.286 1.00 3.70 O ATOM 878 CB TRP A 60 2.073 -7.245 4.858 1.00 5.13 C ATOM 879 CG TRP A 60 1.514 -6.897 3.512 1.00 6.01 C ATOM 880 CD1 TRP A 60 0.501 -6.022 3.247 1.00 6.56 C ATOM 881 CD2 TRP A 60 1.935 -7.420 2.247 1.00 6.74 C ATOM 882 NE1 TRP A 60 0.267 -5.967 1.893 1.00 7.52 N ATOM 883 CE2 TRP A 60 1.135 -6.816 1.259 1.00 7.62 C ATOM 884 CE3 TRP A 60 2.913 -8.338 1.853 1.00 6.96 C ATOM 885 CZ2 TRP A 60 1.282 -7.102 -0.096 1.00 8.57 C ATOM 886 CZ3 TRP A 60 3.057 -8.622 0.508 1.00 7.95 C ATOM 887 CH2 TRP A 60 2.245 -8.005 -0.452 1.00 8.69 C ATOM 0 H TRP A 60 3.354 -6.952 7.215 1.00 5.23 H new ATOM 0 HA TRP A 60 4.116 -6.808 4.353 1.00 4.68 H new ATOM 0 HB2 TRP A 60 2.195 -8.326 4.923 1.00 5.13 H new ATOM 0 HB3 TRP A 60 1.355 -6.958 5.626 1.00 5.13 H new ATOM 0 HD1 TRP A 60 -0.038 -5.455 3.992 1.00 6.56 H new ATOM 0 HE1 TRP A 60 -0.438 -5.389 1.436 1.00 7.52 H new ATOM 0 HE3 TRP A 60 3.545 -8.817 2.587 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 0.658 -6.628 -0.839 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 3.808 -9.331 0.192 1.00 7.95 H new ATOM 0 HH2 TRP A 60 2.382 -8.248 -1.495 1.00 8.69 H new ATOM 898 N GLY A 61 3.271 -4.420 4.043 1.00 3.53 N ATOM 899 CA GLY A 61 3.120 -2.978 3.983 1.00 3.00 C ATOM 900 C GLY A 61 1.820 -2.501 4.598 1.00 2.29 C ATOM 901 O GLY A 61 1.826 -1.724 5.551 1.00 2.56 O ATOM 0 H GLY A 61 3.395 -4.876 3.139 1.00 3.53 H new ATOM 0 HA2 GLY A 61 3.956 -2.507 4.500 1.00 3.00 H new ATOM 0 HA3 GLY A 61 3.166 -2.655 2.943 1.00 3.00 H new ATOM 905 N GLY A 62 0.702 -2.964 4.048 1.00 2.03 N ATOM 906 CA GLY A 62 -0.596 -2.572 4.565 1.00 1.67 C ATOM 907 C GLY A 62 -1.191 -1.403 3.807 1.00 1.78 C ATOM 908 O GLY A 62 -1.021 -0.248 4.199 1.00 2.57 O ATOM 0 H GLY A 62 0.672 -3.603 3.254 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -1.277 -3.421 4.511 1.00 1.67 H new ATOM 0 HA3 GLY A 62 -0.500 -2.307 5.618 1.00 1.67 H new ATOM 912 N MET A 63 -1.892 -1.702 2.718 1.00 1.47 N ATOM 913 CA MET A 63 -2.514 -0.666 1.903 1.00 1.74 C ATOM 914 C MET A 63 -3.973 -1.009 1.603 1.00 1.64 C ATOM 915 O MET A 63 -4.410 -2.141 1.813 1.00 1.80 O ATOM 916 CB MET A 63 -1.734 -0.464 0.604 1.00 2.36 C ATOM 917 CG MET A 63 -1.619 0.995 0.187 1.00 3.35 C ATOM 918 SD MET A 63 -0.806 2.009 1.439 1.00 4.59 S ATOM 919 CE MET A 63 -0.738 3.592 0.605 1.00 5.21 C ATOM 0 H MET A 63 -2.043 -2.652 2.380 1.00 1.47 H new ATOM 0 HA MET A 63 -2.494 0.266 2.468 1.00 1.74 H new ATOM 0 HB2 MET A 63 -0.733 -0.880 0.722 1.00 2.36 H new ATOM 0 HB3 MET A 63 -2.221 -1.025 -0.194 1.00 2.36 H new ATOM 0 HG2 MET A 63 -1.061 1.060 -0.747 1.00 3.35 H new ATOM 0 HG3 MET A 63 -2.615 1.393 -0.008 1.00 3.35 H new ATOM 0 HE1 MET A 63 -0.548 4.380 1.334 1.00 5.21 H new ATOM 0 HE2 MET A 63 0.064 3.580 -0.133 1.00 5.21 H new ATOM 0 HE3 MET A 63 -1.688 3.781 0.106 1.00 5.21 H new ATOM 929 N SER A 64 -4.717 -0.024 1.111 1.00 2.06 N ATOM 930 CA SER A 64 -6.126 -0.195 0.805 1.00 2.41 C ATOM 931 C SER A 64 -6.358 -1.189 -0.326 1.00 2.12 C ATOM 932 O SER A 64 -5.444 -1.555 -1.074 1.00 1.74 O ATOM 933 CB SER A 64 -6.749 1.153 0.442 1.00 3.08 C ATOM 934 OG SER A 64 -6.164 1.688 -0.731 1.00 3.03 O ATOM 0 H SER A 64 -4.359 0.911 0.915 1.00 2.06 H new ATOM 0 HA SER A 64 -6.603 -0.598 1.698 1.00 2.41 H new ATOM 0 HB2 SER A 64 -7.822 1.033 0.294 1.00 3.08 H new ATOM 0 HB3 SER A 64 -6.618 1.852 1.268 1.00 3.08 H new ATOM 0 HG SER A 64 -5.514 2.379 -0.486 1.00 3.03 H new ATOM 940 N GLU A 65 -7.607 -1.610 -0.432 1.00 2.58 N ATOM 941 CA GLU A 65 -8.028 -2.556 -1.458 1.00 2.63 C ATOM 942 C GLU A 65 -7.681 -2.030 -2.844 1.00 2.32 C ATOM 943 O GLU A 65 -7.395 -2.804 -3.758 1.00 2.22 O ATOM 944 CB GLU A 65 -9.533 -2.815 -1.357 1.00 3.25 C ATOM 945 CG GLU A 65 -9.963 -3.393 -0.020 1.00 3.84 C ATOM 946 CD GLU A 65 -11.457 -3.641 0.055 1.00 4.32 C ATOM 947 OE1 GLU A 65 -11.893 -4.754 -0.307 1.00 4.57 O ATOM 948 OE2 GLU A 65 -12.191 -2.722 0.477 1.00 4.81 O1- ATOM 0 H GLU A 65 -8.358 -1.308 0.188 1.00 2.58 H new ATOM 0 HA GLU A 65 -7.497 -3.495 -1.298 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -10.066 -1.880 -1.527 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -9.829 -3.500 -2.151 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -9.434 -4.330 0.154 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -9.671 -2.710 0.778 1.00 3.84 H new ATOM 955 N ASP A 66 -7.709 -0.709 -2.993 1.00 2.33 N ATOM 956 CA ASP A 66 -7.385 -0.086 -4.268 1.00 2.18 C ATOM 957 C ASP A 66 -5.950 -0.408 -4.644 1.00 1.80 C ATOM 958 O ASP A 66 -5.616 -0.560 -5.819 1.00 1.73 O ATOM 959 CB ASP A 66 -7.588 1.428 -4.193 1.00 2.47 C ATOM 960 CG ASP A 66 -9.034 1.802 -3.931 1.00 2.95 C ATOM 961 OD1 ASP A 66 -9.869 1.620 -4.842 1.00 3.41 O ATOM 962 OD2 ASP A 66 -9.331 2.277 -2.814 1.00 3.23 O1- ATOM 0 H ASP A 66 -7.952 -0.054 -2.250 1.00 2.33 H new ATOM 0 HA ASP A 66 -8.052 -0.482 -5.034 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -6.960 1.838 -3.402 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.261 1.883 -5.128 1.00 2.47 H new ATOM 967 N GLU A 67 -5.105 -0.510 -3.628 1.00 1.65 N ATOM 968 CA GLU A 67 -3.705 -0.843 -3.829 1.00 1.46 C ATOM 969 C GLU A 67 -3.584 -2.302 -4.245 1.00 1.50 C ATOM 970 O GLU A 67 -2.768 -2.653 -5.097 1.00 1.58 O ATOM 971 CB GLU A 67 -2.907 -0.591 -2.547 1.00 1.46 C ATOM 972 CG GLU A 67 -1.435 -0.969 -2.648 1.00 1.92 C ATOM 973 CD GLU A 67 -1.203 -2.467 -2.566 1.00 2.66 C ATOM 974 OE1 GLU A 67 -1.367 -3.033 -1.465 1.00 3.17 O ATOM 975 OE2 GLU A 67 -0.852 -3.071 -3.601 1.00 3.32 O1- ATOM 0 H GLU A 67 -5.368 -0.366 -2.653 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.298 -0.209 -4.617 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -2.983 0.464 -2.286 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -3.361 -1.155 -1.732 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -1.033 -0.595 -3.590 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -0.883 -0.477 -1.848 1.00 1.92 H new ATOM 982 N ARG A 68 -4.412 -3.149 -3.638 1.00 1.69 N ATOM 983 CA ARG A 68 -4.402 -4.575 -3.949 1.00 1.98 C ATOM 984 C ARG A 68 -4.750 -4.806 -5.418 1.00 2.02 C ATOM 985 O ARG A 68 -4.105 -5.604 -6.102 1.00 2.19 O ATOM 986 CB ARG A 68 -5.393 -5.321 -3.053 1.00 2.33 C ATOM 987 CG ARG A 68 -5.434 -6.819 -3.307 1.00 2.67 C ATOM 988 CD ARG A 68 -4.078 -7.461 -3.067 1.00 3.03 C ATOM 989 NE ARG A 68 -3.616 -7.271 -1.694 1.00 3.92 N ATOM 990 CZ ARG A 68 -2.459 -7.737 -1.230 1.00 4.62 C ATOM 991 NH1 ARG A 68 -1.644 -8.422 -2.023 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -2.116 -7.519 0.033 1.00 5.64 N ATOM 0 H ARG A 68 -5.095 -2.874 -2.932 1.00 1.69 H new ATOM 0 HA ARG A 68 -3.399 -4.959 -3.763 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -5.131 -5.145 -2.010 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -6.390 -4.908 -3.205 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -6.176 -7.280 -2.655 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -5.750 -7.007 -4.333 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -4.139 -8.527 -3.285 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -3.349 -7.036 -3.757 1.00 3.03 H new ATOM 0 HE ARG A 68 -4.215 -6.751 -1.053 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -1.903 -8.594 -2.994 1.00 4.63 H new ATOM 0 HH12 ARG A 68 -0.759 -8.776 -1.661 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -2.739 -6.995 0.647 1.00 5.64 H new ATOM 0 HH22 ARG A 68 -1.229 -7.876 0.390 1.00 5.64 H new ATOM 1006 N ARG A 69 -5.770 -4.101 -5.899 1.00 1.95 N ATOM 1007 CA ARG A 69 -6.194 -4.224 -7.289 1.00 2.02 C ATOM 1008 C ARG A 69 -5.119 -3.675 -8.218 1.00 1.88 C ATOM 1009 O ARG A 69 -4.866 -4.224 -9.290 1.00 2.03 O ATOM 1010 CB ARG A 69 -7.512 -3.481 -7.515 1.00 2.06 C ATOM 1011 CG ARG A 69 -8.042 -3.601 -8.934 1.00 2.39 C ATOM 1012 CD ARG A 69 -9.348 -2.844 -9.108 1.00 2.79 C ATOM 1013 NE ARG A 69 -9.189 -1.413 -8.861 1.00 3.21 N ATOM 1014 CZ ARG A 69 -10.159 -0.518 -9.033 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -11.359 -0.902 -9.453 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -9.930 0.764 -8.786 1.00 4.43 N ATOM 0 H ARG A 69 -6.317 -3.440 -5.347 1.00 1.95 H new ATOM 0 HA ARG A 69 -6.347 -5.280 -7.511 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -8.260 -3.867 -6.823 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -7.371 -2.427 -7.277 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.301 -3.215 -9.634 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -8.194 -4.652 -9.179 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -9.724 -2.998 -10.120 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -10.095 -3.249 -8.425 1.00 2.79 H new ATOM 0 HE ARG A 69 -8.281 -1.080 -8.538 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -11.541 -1.887 -9.645 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -12.099 -0.212 -9.583 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -9.010 1.065 -8.464 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -10.674 1.450 -8.918 1.00 4.43 H new ATOM 1030 N ALA A 70 -4.491 -2.585 -7.792 1.00 1.68 N ATOM 1031 CA ALA A 70 -3.431 -1.954 -8.566 1.00 1.64 C ATOM 1032 C ALA A 70 -2.273 -2.922 -8.777 1.00 1.79 C ATOM 1033 O ALA A 70 -1.602 -2.900 -9.808 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.948 -0.708 -7.851 1.00 1.49 C ATOM 0 H ALA A 70 -4.700 -2.118 -6.909 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.827 -1.676 -9.543 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -2.155 -0.239 -8.433 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.777 -0.009 -7.737 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.564 -0.979 -6.867 1.00 1.49 H new ATOM 1040 N LEU A 71 -2.056 -3.770 -7.782 1.00 1.82 N ATOM 1041 CA LEU A 71 -0.991 -4.766 -7.822 1.00 2.05 C ATOM 1042 C LEU A 71 -1.335 -5.892 -8.794 1.00 2.34 C ATOM 1043 O LEU A 71 -0.505 -6.301 -9.607 1.00 2.55 O ATOM 1044 CB LEU A 71 -0.763 -5.345 -6.424 1.00 2.08 C ATOM 1045 CG LEU A 71 0.176 -6.551 -6.362 1.00 2.34 C ATOM 1046 CD1 LEU A 71 1.582 -6.158 -6.786 1.00 3.12 C ATOM 1047 CD2 LEU A 71 0.180 -7.148 -4.962 1.00 2.12 C ATOM 0 H LEU A 71 -2.610 -3.789 -6.926 1.00 1.82 H new ATOM 0 HA LEU A 71 -0.080 -4.277 -8.166 1.00 2.05 H new ATOM 0 HB2 LEU A 71 -0.361 -4.559 -5.784 1.00 2.08 H new ATOM 0 HB3 LEU A 71 -1.727 -5.634 -6.007 1.00 2.08 H new ATOM 0 HG LEU A 71 -0.187 -7.308 -7.057 1.00 2.34 H new ATOM 0 HD11 LEU A 71 2.234 -7.030 -6.735 1.00 3.12 H new ATOM 0 HD12 LEU A 71 1.561 -5.779 -7.808 1.00 3.12 H new ATOM 0 HD13 LEU A 71 1.960 -5.383 -6.119 1.00 3.12 H new ATOM 0 HD21 LEU A 71 0.853 -8.005 -4.934 1.00 2.12 H new ATOM 0 HD22 LEU A 71 0.518 -6.398 -4.247 1.00 2.12 H new ATOM 0 HD23 LEU A 71 -0.828 -7.469 -4.701 1.00 2.12 H new ATOM 1059 N LYS A 72 -2.566 -6.386 -8.703 1.00 2.40 N ATOM 1060 CA LYS A 72 -3.018 -7.472 -9.565 1.00 2.71 C ATOM 1061 C LYS A 72 -3.013 -7.049 -11.026 1.00 2.70 C ATOM 1062 O LYS A 72 -2.664 -7.830 -11.911 1.00 2.97 O ATOM 1063 CB LYS A 72 -4.422 -7.927 -9.157 1.00 2.82 C ATOM 1064 CG LYS A 72 -4.961 -9.080 -9.990 1.00 2.97 C ATOM 1065 CD LYS A 72 -4.623 -10.429 -9.372 1.00 3.44 C ATOM 1066 CE LYS A 72 -3.124 -10.621 -9.219 1.00 4.03 C ATOM 1067 NZ LYS A 72 -2.784 -11.999 -8.767 1.00 5.17 N1+ ATOM 0 H LYS A 72 -3.267 -6.052 -8.042 1.00 2.40 H new ATOM 0 HA LYS A 72 -2.325 -8.305 -9.447 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -4.407 -8.225 -8.109 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -5.105 -7.082 -9.238 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -6.043 -8.985 -10.086 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -4.546 -9.027 -10.996 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -5.101 -10.511 -8.396 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -5.030 -11.226 -9.995 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -2.633 -10.420 -10.171 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -2.737 -9.898 -8.502 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -1.752 -12.089 -8.675 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -3.231 -12.183 -7.846 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -3.131 -12.688 -9.464 1.00 5.17 H new ATOM 1081 N ARG A 73 -3.401 -5.809 -11.269 1.00 2.43 N ATOM 1082 CA ARG A 73 -3.442 -5.272 -12.623 1.00 2.46 C ATOM 1083 C ARG A 73 -2.030 -5.047 -13.155 1.00 2.55 C ATOM 1084 O ARG A 73 -1.773 -5.209 -14.347 1.00 2.75 O ATOM 1085 CB ARG A 73 -4.233 -3.964 -12.657 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.383 -3.384 -14.054 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.314 -2.183 -14.065 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.445 -1.604 -15.400 1.00 2.78 N ATOM 1089 CZ ARG A 73 -6.439 -0.800 -15.765 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -7.393 -0.477 -14.901 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -6.482 -0.316 -17.000 1.00 3.93 N ATOM 0 H ARG A 73 -3.693 -5.152 -10.546 1.00 2.43 H new ATOM 0 HA ARG A 73 -3.942 -5.999 -13.263 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -5.223 -4.136 -12.235 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.738 -3.232 -12.019 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -3.404 -3.090 -14.433 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -4.769 -4.150 -14.727 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -6.297 -2.483 -13.702 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -4.937 -1.426 -13.377 1.00 2.75 H new ATOM 0 HE ARG A 73 -4.732 -1.830 -16.093 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -7.366 -0.846 -13.950 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -8.153 0.140 -15.187 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -5.752 -0.561 -17.669 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -7.245 0.301 -17.280 1.00 3.93 H new ATOM 1105 N ARG A 74 -1.121 -4.672 -12.261 1.00 2.47 N ATOM 1106 CA ARG A 74 0.266 -4.426 -12.639 1.00 2.62 C ATOM 1107 C ARG A 74 0.919 -5.710 -13.141 1.00 2.91 C ATOM 1108 O ARG A 74 1.629 -5.708 -14.146 1.00 3.11 O ATOM 1109 CB ARG A 74 1.048 -3.877 -11.442 1.00 2.56 C ATOM 1110 CG ARG A 74 2.246 -3.022 -11.826 1.00 2.63 C ATOM 1111 CD ARG A 74 3.230 -3.790 -12.694 1.00 3.24 C ATOM 1112 NE ARG A 74 4.484 -3.061 -12.873 1.00 3.74 N ATOM 1113 CZ ARG A 74 5.509 -3.515 -13.590 1.00 4.48 C ATOM 1114 NH1 ARG A 74 5.433 -4.693 -14.197 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 6.613 -2.790 -13.701 1.00 5.14 N ATOM 0 H ARG A 74 -1.320 -4.532 -11.270 1.00 2.47 H new ATOM 0 HA ARG A 74 0.280 -3.690 -13.443 1.00 2.62 H new ATOM 0 HB2 ARG A 74 0.375 -3.284 -10.822 1.00 2.56 H new ATOM 0 HB3 ARG A 74 1.391 -4.712 -10.831 1.00 2.56 H new ATOM 0 HG2 ARG A 74 1.904 -2.136 -12.360 1.00 2.63 H new ATOM 0 HG3 ARG A 74 2.750 -2.676 -10.924 1.00 2.63 H new ATOM 0 HD2 ARG A 74 3.435 -4.759 -12.239 1.00 3.24 H new ATOM 0 HD3 ARG A 74 2.781 -3.984 -13.668 1.00 3.24 H new ATOM 0 HE ARG A 74 4.579 -2.151 -12.422 1.00 3.74 H new ATOM 0 HH11 ARG A 74 4.586 -5.255 -14.115 1.00 4.89 H new ATOM 0 HH12 ARG A 74 6.222 -5.036 -14.745 1.00 4.89 H new ATOM 0 HH21 ARG A 74 6.677 -1.884 -13.237 1.00 5.14 H new ATOM 0 HH22 ARG A 74 7.399 -3.138 -14.251 1.00 5.14 H new ATOM 1129 N ASN A 75 0.663 -6.810 -12.440 1.00 2.97 N ATOM 1130 CA ASN A 75 1.225 -8.103 -12.814 1.00 3.31 C ATOM 1131 C ASN A 75 0.554 -8.643 -14.072 1.00 3.49 C ATOM 1132 O ASN A 75 1.179 -9.344 -14.868 1.00 3.76 O ATOM 1133 CB ASN A 75 1.068 -9.107 -11.667 1.00 3.37 C ATOM 1134 CG ASN A 75 2.124 -8.946 -10.585 1.00 3.32 C ATOM 1135 OD1 ASN A 75 2.569 -7.716 -10.348 1.00 3.40 O flip ATOM 1136 ND2 ASN A 75 2.535 -9.925 -9.961 1.00 3.55 N flip ATOM 0 H ASN A 75 0.070 -6.832 -11.610 1.00 2.97 H new ATOM 0 HA ASN A 75 2.286 -7.962 -13.020 1.00 3.31 H new ATOM 0 HB2 ASN A 75 0.080 -8.990 -11.222 1.00 3.37 H new ATOM 0 HB3 ASN A 75 1.119 -10.119 -12.068 1.00 3.37 H new ATOM 0 HD21 ASN A 75 2.170 -10.854 -10.171 1.00 3.55 H new ATOM 0 HD22 ASN A 75 3.241 -9.807 -9.234 1.00 3.55 H new ATOM 1143 N ALA A 76 -0.722 -8.313 -14.245 1.00 3.38 N ATOM 1144 CA ALA A 76 -1.478 -8.765 -15.406 1.00 3.59 C ATOM 1145 C ALA A 76 -1.546 -10.287 -15.458 1.00 4.38 C ATOM 1146 O ALA A 76 -1.495 -10.957 -14.426 1.00 4.92 O ATOM 1147 CB ALA A 76 -0.857 -8.219 -16.684 1.00 3.28 C ATOM 0 H ALA A 76 -1.254 -7.734 -13.595 1.00 3.38 H new ATOM 0 HA ALA A 76 -2.496 -8.385 -15.317 1.00 3.59 H new ATOM 0 HB1 ALA A 76 -1.431 -8.564 -17.544 1.00 3.28 H new ATOM 0 HB2 ALA A 76 -0.865 -7.129 -16.656 1.00 3.28 H new ATOM 0 HB3 ALA A 76 0.171 -8.572 -16.769 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.941 1.766 6.395 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.968 0.241 7.464 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.430 2.802 6.746 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.956 0.881 4.753 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 1.215 0.963 6.162 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.678 3.012 4.902 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.424 -0.382 5.857 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.875 2.142 8.349 1.00 9.54 S