USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 462 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 48 GLN : amide:sc= 1.05 K(o=2.2,f=-3.2!) USER MOD Set 1.2: A 49 THR OG1 : rot -87:sc= 1.19 USER MOD Single : A 1 TRP N :NH3+ 135:sc= 0.0624 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0.65 K(o=0.65,f=-0.26) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.73) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 26:sc= 1.14 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.153 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0626 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 71:sc= 1.21 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 1.85 K(o=1.9,f=-8.8!) USER MOD Single : A 45 ASN : amide:sc= -0.756 K(o=-0.76,f=-3) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 141:sc= 0.246 (180deg=-0.135) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.088 -13.224 3.402 1.00 0.00 N ATOM 2 CA TRP A 1 11.720 -12.135 2.547 1.00 0.00 C ATOM 3 C TRP A 1 12.869 -11.132 2.537 1.00 0.00 C ATOM 4 O TRP A 1 13.572 -10.939 3.528 1.00 0.00 O ATOM 5 CB TRP A 1 10.309 -11.542 2.956 1.00 0.00 C ATOM 6 CG TRP A 1 9.893 -10.200 2.382 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.044 -9.891 1.357 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.383 -8.948 2.894 1.00 0.00 C ATOM 9 NE1 TRP A 1 8.996 -8.547 1.168 1.00 0.00 N ATOM 10 CE2 TRP A 1 9.847 -7.948 2.070 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.225 -8.630 3.967 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.160 -6.625 2.286 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.528 -7.281 4.190 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.002 -6.289 3.355 1.00 0.00 C ATOM 0 H1 TRP A 1 11.287 -13.466 4.020 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.341 -14.050 2.823 1.00 0.00 H new ATOM 0 H3 TRP A 1 12.904 -12.947 3.985 1.00 0.00 H new ATOM 0 HA TRP A 1 11.575 -12.465 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.549 -12.272 2.677 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.287 -11.459 4.043 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.489 -10.614 0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.426 -8.063 0.475 1.00 0.00 H new ATOM 0 HE3 TRP A 1 11.629 -9.403 4.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.762 -5.856 1.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.172 -7.005 5.012 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.248 -5.253 3.536 1.00 0.00 H new ATOM 25 N GLN A 2 13.032 -10.429 1.392 1.00 0.00 N ATOM 26 CA GLN A 2 13.891 -9.298 1.102 1.00 0.00 C ATOM 27 C GLN A 2 12.945 -8.526 0.208 1.00 0.00 C ATOM 28 O GLN A 2 12.130 -9.204 -0.428 1.00 0.00 O ATOM 29 CB GLN A 2 15.190 -9.687 0.356 1.00 0.00 C ATOM 30 CG GLN A 2 16.220 -10.473 1.204 1.00 0.00 C ATOM 31 CD GLN A 2 16.741 -9.661 2.388 1.00 0.00 C ATOM 32 OE1 GLN A 2 17.792 -9.038 2.325 1.00 0.00 O ATOM 33 NE2 GLN A 2 16.021 -9.654 3.528 1.00 0.00 N ATOM 0 H GLN A 2 12.494 -10.686 0.564 1.00 0.00 H new ATOM 0 HA GLN A 2 14.271 -8.774 1.979 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.926 -10.287 -0.515 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.665 -8.778 -0.015 1.00 0.00 H new ATOM 0 HG2 GLN A 2 15.760 -11.391 1.571 1.00 0.00 H new ATOM 0 HG3 GLN A 2 17.058 -10.767 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.145 -10.173 3.581 1.00 0.00 H new ATOM 0 HE22 GLN A 2 16.353 -9.129 4.337 1.00 0.00 H new ATOM 42 N PRO A 3 12.936 -7.187 0.092 1.00 0.00 N ATOM 43 CA PRO A 3 11.845 -6.474 -0.550 1.00 0.00 C ATOM 44 C PRO A 3 11.936 -6.472 -2.110 1.00 0.00 C ATOM 45 O PRO A 3 13.029 -6.280 -2.646 1.00 0.00 O ATOM 46 CB PRO A 3 11.919 -5.068 0.052 1.00 0.00 C ATOM 47 CG PRO A 3 13.427 -4.878 0.314 1.00 0.00 C ATOM 48 CD PRO A 3 13.853 -6.283 0.777 1.00 0.00 C ATOM 0 HA PRO A 3 10.884 -6.955 -0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.531 -4.315 -0.634 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.338 -4.992 0.971 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.961 -4.565 -0.584 1.00 0.00 H new ATOM 0 HG3 PRO A 3 13.616 -4.123 1.077 1.00 0.00 H new ATOM 0 HD2 PRO A 3 14.889 -6.492 0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.776 -6.385 1.860 1.00 0.00 H new ATOM 56 N PRO A 4 10.822 -6.778 -2.804 1.00 0.00 N ATOM 57 CA PRO A 4 10.686 -6.876 -4.261 1.00 0.00 C ATOM 58 C PRO A 4 10.181 -5.541 -4.856 1.00 0.00 C ATOM 59 O PRO A 4 10.940 -4.578 -4.798 1.00 0.00 O ATOM 60 CB PRO A 4 9.663 -8.019 -4.388 1.00 0.00 C ATOM 61 CG PRO A 4 8.762 -7.790 -3.205 1.00 0.00 C ATOM 62 CD PRO A 4 9.647 -7.288 -2.117 1.00 0.00 C ATOM 0 HA PRO A 4 11.612 -7.069 -4.803 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.116 -7.970 -5.329 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.142 -8.997 -4.349 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.982 -7.066 -3.441 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.262 -8.712 -2.909 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.157 -6.506 -1.537 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.910 -8.084 -1.421 1.00 0.00 H new ATOM 70 N TRP A 5 8.926 -5.470 -5.436 1.00 0.00 N ATOM 71 CA TRP A 5 8.265 -4.296 -6.031 1.00 0.00 C ATOM 72 C TRP A 5 7.485 -3.430 -5.047 1.00 0.00 C ATOM 73 O TRP A 5 7.866 -2.294 -4.764 1.00 0.00 O ATOM 74 CB TRP A 5 7.382 -4.559 -7.323 1.00 0.00 C ATOM 75 CG TRP A 5 6.331 -5.687 -7.446 1.00 0.00 C ATOM 76 CD1 TRP A 5 6.573 -6.932 -7.952 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.883 -5.568 -7.413 1.00 0.00 C ATOM 78 NE1 TRP A 5 5.383 -7.617 -8.174 1.00 0.00 N ATOM 79 CE2 TRP A 5 4.338 -6.771 -7.917 1.00 0.00 C ATOM 80 CE3 TRP A 5 4.026 -4.570 -6.960 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.953 -6.973 -7.978 1.00 0.00 C ATOM 82 CZ3 TRP A 5 2.654 -4.743 -7.054 1.00 0.00 C ATOM 83 CH2 TRP A 5 2.115 -5.935 -7.533 1.00 0.00 C ATOM 0 H TRP A 5 8.332 -6.297 -5.491 1.00 0.00 H new ATOM 0 HA TRP A 5 9.140 -3.737 -6.363 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.851 -3.628 -7.522 1.00 0.00 H new ATOM 0 HB3 TRP A 5 8.083 -4.708 -8.144 1.00 0.00 H new ATOM 0 HD1 TRP A 5 7.556 -7.331 -8.153 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.302 -8.587 -8.478 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.429 -3.662 -6.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.541 -7.898 -8.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.994 -3.943 -6.752 1.00 0.00 H new ATOM 0 HH2 TRP A 5 1.043 -6.063 -7.563 1.00 0.00 H new ATOM 94 N TYR A 6 6.338 -3.958 -4.521 1.00 0.00 N ATOM 95 CA TYR A 6 5.285 -3.391 -3.647 1.00 0.00 C ATOM 96 C TYR A 6 5.704 -2.357 -2.627 1.00 0.00 C ATOM 97 O TYR A 6 5.195 -1.247 -2.537 1.00 0.00 O ATOM 98 CB TYR A 6 4.458 -4.553 -2.955 1.00 0.00 C ATOM 99 CG TYR A 6 4.685 -5.933 -3.549 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.854 -6.446 -4.549 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.635 -6.810 -2.995 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.964 -7.768 -5.017 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.722 -8.157 -3.437 1.00 0.00 C ATOM 104 CZ TYR A 6 4.941 -8.599 -4.491 1.00 0.00 C ATOM 105 OH TYR A 6 5.068 -9.928 -4.923 1.00 0.00 O ATOM 0 H TYR A 6 6.108 -4.928 -4.737 1.00 0.00 H new ATOM 0 HA TYR A 6 4.667 -2.818 -4.338 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.714 -4.582 -1.896 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.397 -4.314 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.099 -5.804 -4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.305 -6.456 -2.226 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.293 -8.133 -5.780 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.401 -8.840 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 6 5.807 -10.358 -4.445 1.00 0.00 H new ATOM 115 N CYS A 7 6.731 -2.729 -1.853 1.00 0.00 N ATOM 116 CA CYS A 7 7.329 -2.038 -0.724 1.00 0.00 C ATOM 117 C CYS A 7 7.932 -0.678 -0.962 1.00 0.00 C ATOM 118 O CYS A 7 7.974 0.127 -0.044 1.00 0.00 O ATOM 119 CB CYS A 7 8.389 -2.945 -0.037 1.00 0.00 C ATOM 120 SG CYS A 7 7.796 -4.646 -0.106 1.00 0.00 S ATOM 0 H CYS A 7 7.206 -3.614 -2.028 1.00 0.00 H new ATOM 0 HA CYS A 7 6.466 -1.837 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.351 -2.856 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.542 -2.636 0.997 1.00 0.00 H new ATOM 125 N LYS A 8 8.417 -0.444 -2.205 1.00 0.00 N ATOM 126 CA LYS A 8 9.075 0.745 -2.701 1.00 0.00 C ATOM 127 C LYS A 8 8.227 1.331 -3.846 1.00 0.00 C ATOM 128 O LYS A 8 8.682 2.125 -4.668 1.00 0.00 O ATOM 129 CB LYS A 8 10.443 0.190 -3.205 1.00 0.00 C ATOM 130 CG LYS A 8 11.473 1.151 -3.788 1.00 0.00 C ATOM 131 CD LYS A 8 12.672 0.387 -4.371 1.00 0.00 C ATOM 132 CE LYS A 8 13.825 1.265 -4.889 1.00 0.00 C ATOM 133 NZ LYS A 8 13.412 2.137 -6.018 1.00 0.00 N ATOM 0 H LYS A 8 8.341 -1.155 -2.932 1.00 0.00 H new ATOM 0 HA LYS A 8 9.204 1.547 -1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.914 -0.326 -2.369 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.231 -0.562 -3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.010 1.757 -4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.816 1.836 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.063 -0.281 -3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.319 -0.240 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 8 14.200 1.884 -4.074 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.648 0.626 -5.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.223 2.708 -6.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.078 1.548 -6.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.645 2.767 -5.708 1.00 0.00 H new ATOM 147 N GLU A 9 6.931 0.933 -3.953 1.00 0.00 N ATOM 148 CA GLU A 9 6.074 1.304 -5.063 1.00 0.00 C ATOM 149 C GLU A 9 5.222 2.545 -4.765 1.00 0.00 C ATOM 150 O GLU A 9 4.505 2.523 -3.764 1.00 0.00 O ATOM 151 CB GLU A 9 5.222 0.101 -5.453 1.00 0.00 C ATOM 152 CG GLU A 9 4.507 0.241 -6.814 1.00 0.00 C ATOM 153 CD GLU A 9 5.507 0.276 -7.977 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.452 -0.557 -7.987 1.00 0.00 O ATOM 155 OE2 GLU A 9 5.333 1.144 -8.873 1.00 0.00 O ATOM 0 H GLU A 9 6.470 0.345 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 9 6.702 1.587 -5.908 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.856 -0.785 -5.479 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.473 -0.065 -4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.818 -0.592 -6.951 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.910 1.153 -6.820 1.00 0.00 H new ATOM 162 N PRO A 10 5.171 3.628 -5.573 1.00 0.00 N ATOM 163 CA PRO A 10 4.537 4.897 -5.201 1.00 0.00 C ATOM 164 C PRO A 10 3.005 4.833 -5.188 1.00 0.00 C ATOM 165 O PRO A 10 2.432 4.215 -6.080 1.00 0.00 O ATOM 166 CB PRO A 10 5.072 5.907 -6.253 1.00 0.00 C ATOM 167 CG PRO A 10 6.328 5.229 -6.803 1.00 0.00 C ATOM 168 CD PRO A 10 5.895 3.765 -6.827 1.00 0.00 C ATOM 0 HA PRO A 10 4.784 5.182 -4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.340 6.091 -7.039 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.303 6.871 -5.800 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.591 5.596 -7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.195 5.390 -6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.262 3.543 -7.687 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.750 3.090 -6.878 1.00 0.00 H new ATOM 176 N VAL A 11 2.316 5.486 -4.212 1.00 0.00 N ATOM 177 CA VAL A 11 0.850 5.530 -4.091 1.00 0.00 C ATOM 178 C VAL A 11 0.157 6.545 -4.969 1.00 0.00 C ATOM 179 O VAL A 11 0.715 7.568 -5.353 1.00 0.00 O ATOM 180 CB VAL A 11 0.326 5.724 -2.663 1.00 0.00 C ATOM 181 CG1 VAL A 11 -0.365 4.411 -2.308 1.00 0.00 C ATOM 182 CG2 VAL A 11 1.424 6.293 -1.762 1.00 0.00 C ATOM 0 H VAL A 11 2.787 6.007 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 11 0.595 4.529 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.433 6.494 -2.526 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.767 4.473 -1.297 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.177 4.226 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.355 3.595 -2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.035 6.424 -0.752 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.269 5.604 -1.738 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.752 7.256 -2.152 1.00 0.00 H new ATOM 192 N ARG A 12 -1.118 6.228 -5.298 1.00 0.00 N ATOM 193 CA ARG A 12 -1.977 7.008 -6.148 1.00 0.00 C ATOM 194 C ARG A 12 -3.411 6.897 -5.717 1.00 0.00 C ATOM 195 O ARG A 12 -3.952 5.791 -5.764 1.00 0.00 O ATOM 196 CB ARG A 12 -1.941 6.452 -7.567 1.00 0.00 C ATOM 197 CG ARG A 12 -0.921 7.232 -8.354 1.00 0.00 C ATOM 198 CD ARG A 12 -1.550 8.300 -9.243 1.00 0.00 C ATOM 199 NE ARG A 12 -2.137 9.413 -8.381 1.00 0.00 N ATOM 200 CZ ARG A 12 -3.359 9.905 -8.576 1.00 0.00 C ATOM 201 NH1 ARG A 12 -4.005 9.633 -9.690 1.00 0.00 N ATOM 202 NH2 ARG A 12 -3.952 10.710 -7.706 1.00 0.00 N ATOM 0 H ARG A 12 -1.571 5.383 -4.952 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.626 8.038 -6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.682 5.393 -7.554 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.923 6.534 -8.032 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.222 7.705 -7.665 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.343 6.545 -8.973 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.800 8.710 -9.920 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.331 7.857 -9.862 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.570 9.796 -7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.570 9.046 -10.402 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.941 10.009 -9.841 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.471 10.976 -6.847 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.890 11.064 -7.896 1.00 0.00 H new ATOM 216 N ILE A 13 -4.098 8.005 -5.342 1.00 0.00 N ATOM 217 CA ILE A 13 -5.520 8.011 -4.991 1.00 0.00 C ATOM 218 C ILE A 13 -6.483 7.876 -6.163 1.00 0.00 C ATOM 219 O ILE A 13 -7.475 7.161 -6.044 1.00 0.00 O ATOM 220 CB ILE A 13 -5.931 9.113 -4.021 1.00 0.00 C ATOM 221 CG1 ILE A 13 -7.235 8.715 -3.317 1.00 0.00 C ATOM 222 CG2 ILE A 13 -6.090 10.514 -4.615 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.586 9.478 -2.039 1.00 0.00 C ATOM 0 H ILE A 13 -3.664 8.926 -5.278 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.622 7.077 -4.438 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.093 9.194 -3.328 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.055 8.840 -4.024 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.181 7.653 -3.076 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.384 11.211 -3.830 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.143 10.835 -5.049 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.856 10.496 -5.390 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.528 9.104 -1.639 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.796 9.335 -1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.684 10.540 -2.265 1.00 0.00 H new ATOM 235 N GLY A 14 -6.210 8.547 -7.304 1.00 0.00 N ATOM 236 CA GLY A 14 -7.059 8.524 -8.494 1.00 0.00 C ATOM 237 C GLY A 14 -7.437 9.939 -8.876 1.00 0.00 C ATOM 238 O GLY A 14 -6.840 10.910 -8.405 1.00 0.00 O ATOM 0 H GLY A 14 -5.378 9.126 -7.416 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.534 8.042 -9.319 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -7.957 7.937 -8.301 1.00 0.00 H new ATOM 285 N LYS A 18 -14.298 10.044 -4.463 1.00 0.00 N ATOM 286 CA LYS A 18 -15.046 8.922 -3.932 1.00 0.00 C ATOM 287 C LYS A 18 -13.908 8.085 -3.417 1.00 0.00 C ATOM 288 O LYS A 18 -12.973 7.844 -4.176 1.00 0.00 O ATOM 289 CB LYS A 18 -15.850 8.156 -5.016 1.00 0.00 C ATOM 290 CG LYS A 18 -16.581 6.899 -4.513 1.00 0.00 C ATOM 291 CD LYS A 18 -17.219 6.093 -5.656 1.00 0.00 C ATOM 292 CE LYS A 18 -18.228 6.849 -6.534 1.00 0.00 C ATOM 293 NZ LYS A 18 -18.772 5.944 -7.572 1.00 0.00 N ATOM 0 HA LYS A 18 -15.807 9.200 -3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -16.583 8.835 -5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.169 7.867 -5.816 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.877 6.265 -3.974 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -17.355 7.192 -3.803 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -16.422 5.716 -6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.720 5.226 -5.226 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -19.039 7.239 -5.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.744 7.706 -7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.454 6.462 -8.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -17.995 5.593 -8.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -19.250 5.140 -7.116 1.00 0.00 H new ATOM 307 N GLN A 19 -13.920 7.701 -2.119 1.00 0.00 N ATOM 308 CA GLN A 19 -12.794 7.075 -1.450 1.00 0.00 C ATOM 309 C GLN A 19 -13.199 5.798 -0.695 1.00 0.00 C ATOM 310 O GLN A 19 -14.114 5.802 0.123 1.00 0.00 O ATOM 311 CB GLN A 19 -12.091 8.117 -0.489 1.00 0.00 C ATOM 312 CG GLN A 19 -12.332 9.644 -0.723 1.00 0.00 C ATOM 313 CD GLN A 19 -13.695 10.132 -0.198 1.00 0.00 C ATOM 314 OE1 GLN A 19 -14.514 9.409 0.355 1.00 0.00 O ATOM 315 NE2 GLN A 19 -13.992 11.433 -0.374 1.00 0.00 N ATOM 0 H GLN A 19 -14.731 7.826 -1.513 1.00 0.00 H new ATOM 0 HA GLN A 19 -12.081 6.764 -2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.402 7.887 0.530 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.017 7.941 -0.542 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.538 10.209 -0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -12.264 9.856 -1.790 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.323 12.051 -0.832 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.886 11.800 -0.049 1.00 0.00 H new ATOM 324 N PHE A 20 -12.493 4.663 -0.936 1.00 0.00 N ATOM 325 CA PHE A 20 -12.664 3.364 -0.297 1.00 0.00 C ATOM 326 C PHE A 20 -11.418 3.097 0.558 1.00 0.00 C ATOM 327 O PHE A 20 -10.322 3.343 0.059 1.00 0.00 O ATOM 328 CB PHE A 20 -12.806 2.251 -1.380 1.00 0.00 C ATOM 329 CG PHE A 20 -13.780 2.636 -2.485 1.00 0.00 C ATOM 330 CD1 PHE A 20 -15.169 2.620 -2.228 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.353 3.019 -3.783 1.00 0.00 C ATOM 332 CE1 PHE A 20 -16.099 2.921 -3.237 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.285 3.316 -4.790 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.653 3.235 -4.522 1.00 0.00 C ATOM 0 H PHE A 20 -11.745 4.647 -1.629 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.563 3.360 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.828 2.046 -1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.144 1.329 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.522 2.372 -1.238 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.297 3.083 -3.999 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.157 2.909 -3.019 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -13.944 3.607 -5.772 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.368 3.416 -5.311 1.00 0.00 H new ATOM 344 N SER A 21 -11.518 2.603 1.837 1.00 0.00 N ATOM 345 CA SER A 21 -10.375 2.372 2.755 1.00 0.00 C ATOM 346 C SER A 21 -9.421 1.232 2.385 1.00 0.00 C ATOM 347 O SER A 21 -9.795 0.119 2.022 1.00 0.00 O ATOM 348 CB SER A 21 -10.758 2.326 4.276 1.00 0.00 C ATOM 349 OG SER A 21 -9.634 2.591 5.132 1.00 0.00 O ATOM 0 H SER A 21 -12.415 2.354 2.254 1.00 0.00 H new ATOM 0 HA SER A 21 -9.798 3.283 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.542 3.058 4.473 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.170 1.345 4.515 1.00 0.00 H new ATOM 0 HG SER A 21 -9.920 2.554 6.069 1.00 0.00 H new ATOM 355 N SER A 22 -8.119 1.576 2.443 1.00 0.00 N ATOM 356 CA SER A 22 -6.977 0.789 2.026 1.00 0.00 C ATOM 357 C SER A 22 -5.784 1.066 2.933 1.00 0.00 C ATOM 358 O SER A 22 -5.874 1.767 3.939 1.00 0.00 O ATOM 359 CB SER A 22 -6.579 1.193 0.561 1.00 0.00 C ATOM 360 OG SER A 22 -6.686 2.601 0.386 1.00 0.00 O ATOM 0 H SER A 22 -7.834 2.483 2.813 1.00 0.00 H new ATOM 0 HA SER A 22 -7.243 -0.267 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.558 0.871 0.353 1.00 0.00 H new ATOM 0 HB3 SER A 22 -7.226 0.682 -0.152 1.00 0.00 H new ATOM 0 HG SER A 22 -6.568 3.048 1.250 1.00 0.00 H new ATOM 366 N PHE A 23 -4.620 0.511 2.532 1.00 0.00 N ATOM 367 CA PHE A 23 -3.301 0.631 3.135 1.00 0.00 C ATOM 368 C PHE A 23 -2.205 0.633 2.053 1.00 0.00 C ATOM 369 O PHE A 23 -2.376 0.007 1.007 1.00 0.00 O ATOM 370 CB PHE A 23 -3.025 -0.581 4.103 1.00 0.00 C ATOM 371 CG PHE A 23 -3.740 -0.350 5.414 1.00 0.00 C ATOM 372 CD1 PHE A 23 -3.132 0.412 6.425 1.00 0.00 C ATOM 373 CD2 PHE A 23 -5.060 -0.797 5.622 1.00 0.00 C ATOM 374 CE1 PHE A 23 -3.839 0.795 7.573 1.00 0.00 C ATOM 375 CE2 PHE A 23 -5.772 -0.453 6.780 1.00 0.00 C ATOM 376 CZ PHE A 23 -5.163 0.359 7.749 1.00 0.00 C ATOM 0 H PHE A 23 -4.591 -0.083 1.703 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.279 1.569 3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.369 -1.510 3.648 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.954 -0.687 4.274 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.099 0.709 6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.533 -1.417 4.875 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.369 1.421 8.317 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.781 -0.810 6.925 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.713 0.649 8.632 1.00 0.00 H new ATOM 386 N TYR A 24 -1.013 1.264 2.312 1.00 0.00 N ATOM 387 CA TYR A 24 0.212 1.145 1.493 1.00 0.00 C ATOM 388 C TYR A 24 1.403 0.864 2.426 1.00 0.00 C ATOM 389 O TYR A 24 1.353 1.223 3.601 1.00 0.00 O ATOM 390 CB TYR A 24 0.457 2.295 0.451 1.00 0.00 C ATOM 391 CG TYR A 24 1.019 3.609 0.983 1.00 0.00 C ATOM 392 CD1 TYR A 24 2.412 3.800 1.174 1.00 0.00 C ATOM 393 CD2 TYR A 24 0.159 4.685 1.248 1.00 0.00 C ATOM 394 CE1 TYR A 24 2.915 5.012 1.710 1.00 0.00 C ATOM 395 CE2 TYR A 24 0.654 5.909 1.719 1.00 0.00 C ATOM 396 CZ TYR A 24 2.029 6.068 1.961 1.00 0.00 C ATOM 397 OH TYR A 24 2.525 7.310 2.413 1.00 0.00 O ATOM 0 H TYR A 24 -0.890 1.879 3.116 1.00 0.00 H new ATOM 0 HA TYR A 24 0.075 0.296 0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.139 1.920 -0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.490 2.509 -0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.099 3.011 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.902 4.568 1.086 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.968 5.120 1.922 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.023 6.732 1.896 1.00 0.00 H new ATOM 0 HH TYR A 24 1.780 7.934 2.538 1.00 0.00 H new ATOM 407 N PHE A 25 2.515 0.223 1.961 1.00 0.00 N ATOM 408 CA PHE A 25 3.682 -0.088 2.794 1.00 0.00 C ATOM 409 C PHE A 25 4.704 1.036 2.613 1.00 0.00 C ATOM 410 O PHE A 25 5.254 1.193 1.529 1.00 0.00 O ATOM 411 CB PHE A 25 4.247 -1.505 2.412 1.00 0.00 C ATOM 412 CG PHE A 25 5.089 -2.088 3.521 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.457 -1.790 3.626 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.529 -2.979 4.462 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.204 -2.323 4.683 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.240 -3.483 5.550 1.00 0.00 C ATOM 417 CZ PHE A 25 6.581 -3.103 5.656 1.00 0.00 C ATOM 0 H PHE A 25 2.612 -0.087 0.994 1.00 0.00 H new ATOM 0 HA PHE A 25 3.418 -0.140 3.850 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.420 -2.179 2.191 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.845 -1.426 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.931 -1.152 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.501 -3.285 4.333 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.265 -2.130 4.745 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.777 -4.135 6.276 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.151 -3.423 6.516 1.00 0.00 H new ATOM 427 N LYS A 26 4.976 1.876 3.652 1.00 0.00 N ATOM 428 CA LYS A 26 5.870 2.999 3.533 1.00 0.00 C ATOM 429 C LYS A 26 7.327 2.585 3.709 1.00 0.00 C ATOM 430 O LYS A 26 7.771 2.231 4.799 1.00 0.00 O ATOM 431 CB LYS A 26 5.416 4.024 4.542 1.00 0.00 C ATOM 432 CG LYS A 26 6.186 5.308 4.764 1.00 0.00 C ATOM 433 CD LYS A 26 6.254 6.383 3.684 1.00 0.00 C ATOM 434 CE LYS A 26 7.198 6.062 2.540 1.00 0.00 C ATOM 435 NZ LYS A 26 7.126 7.092 1.482 1.00 0.00 N ATOM 0 H LYS A 26 4.568 1.769 4.581 1.00 0.00 H new ATOM 0 HA LYS A 26 5.831 3.428 2.532 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.399 4.307 4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.360 3.517 5.505 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.772 5.778 5.656 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.213 5.027 4.999 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.254 6.540 3.281 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.564 7.322 4.142 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.219 5.994 2.916 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.947 5.088 2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.782 6.846 0.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.157 7.139 1.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.389 8.017 1.879 1.00 0.00 H new ATOM 449 N TRP A 27 8.070 2.578 2.573 1.00 0.00 N ATOM 450 CA TRP A 27 9.418 2.103 2.289 1.00 0.00 C ATOM 451 C TRP A 27 10.519 2.475 3.266 1.00 0.00 C ATOM 452 O TRP A 27 11.241 1.626 3.785 1.00 0.00 O ATOM 453 CB TRP A 27 9.737 2.566 0.825 1.00 0.00 C ATOM 454 CG TRP A 27 11.136 2.437 0.269 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.921 3.425 -0.229 1.00 0.00 C ATOM 456 CD2 TRP A 27 11.912 1.238 0.256 1.00 0.00 C ATOM 457 NE1 TRP A 27 13.158 2.919 -0.557 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.168 1.569 -0.283 1.00 0.00 C ATOM 459 CE3 TRP A 27 11.616 -0.045 0.675 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.155 0.602 -0.438 1.00 0.00 C ATOM 461 CZ3 TRP A 27 12.605 -1.027 0.535 1.00 0.00 C ATOM 462 CH2 TRP A 27 13.859 -0.712 -0.028 1.00 0.00 C ATOM 0 H TRP A 27 7.662 2.966 1.722 1.00 0.00 H new ATOM 0 HA TRP A 27 9.414 1.020 2.408 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.074 2.012 0.160 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.457 3.617 0.751 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.620 4.455 -0.350 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.938 3.454 -0.939 1.00 0.00 H new ATOM 0 HE3 TRP A 27 10.651 -0.283 1.098 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.118 0.851 -0.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 12.405 -2.037 0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 27 14.601 -1.488 -0.146 1.00 0.00 H new ATOM 473 N THR A 28 10.643 3.795 3.534 1.00 0.00 N ATOM 474 CA THR A 28 11.606 4.412 4.433 1.00 0.00 C ATOM 475 C THR A 28 11.185 4.345 5.898 1.00 0.00 C ATOM 476 O THR A 28 12.019 4.521 6.779 1.00 0.00 O ATOM 477 CB THR A 28 11.938 5.851 4.020 1.00 0.00 C ATOM 478 OG1 THR A 28 10.786 6.517 3.507 1.00 0.00 O ATOM 479 CG2 THR A 28 12.973 5.793 2.882 1.00 0.00 C ATOM 0 H THR A 28 10.032 4.485 3.096 1.00 0.00 H new ATOM 0 HA THR A 28 12.516 3.819 4.341 1.00 0.00 H new ATOM 0 HB THR A 28 12.309 6.387 4.894 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.024 7.433 3.253 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.227 6.806 2.569 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.872 5.286 3.233 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.554 5.246 2.037 1.00 0.00 H new ATOM 487 N ALA A 29 9.886 4.048 6.198 1.00 0.00 N ATOM 488 CA ALA A 29 9.383 3.836 7.558 1.00 0.00 C ATOM 489 C ALA A 29 9.505 2.371 7.995 1.00 0.00 C ATOM 490 O ALA A 29 9.771 2.069 9.159 1.00 0.00 O ATOM 491 CB ALA A 29 7.895 4.267 7.653 1.00 0.00 C ATOM 0 H ALA A 29 9.165 3.952 5.483 1.00 0.00 H new ATOM 0 HA ALA A 29 9.995 4.445 8.223 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.533 4.104 8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.805 5.324 7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.300 3.676 6.957 1.00 0.00 H new ATOM 497 N LYS A 30 9.257 1.450 7.017 1.00 0.00 N ATOM 498 CA LYS A 30 9.255 -0.014 7.092 1.00 0.00 C ATOM 499 C LYS A 30 7.998 -0.584 7.743 1.00 0.00 C ATOM 500 O LYS A 30 7.999 -1.677 8.298 1.00 0.00 O ATOM 501 CB LYS A 30 10.581 -0.644 7.607 1.00 0.00 C ATOM 502 CG LYS A 30 11.726 -0.563 6.577 1.00 0.00 C ATOM 503 CD LYS A 30 11.481 -1.294 5.232 1.00 0.00 C ATOM 504 CE LYS A 30 11.102 -2.786 5.329 1.00 0.00 C ATOM 505 NZ LYS A 30 12.278 -3.591 5.736 1.00 0.00 N ATOM 0 H LYS A 30 9.034 1.761 6.072 1.00 0.00 H new ATOM 0 HA LYS A 30 9.211 -0.338 6.052 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.886 -0.137 8.522 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.405 -1.688 7.865 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.925 0.488 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.628 -0.973 7.032 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.687 -0.772 4.698 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.383 -1.208 4.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.296 -2.917 6.051 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.728 -3.136 4.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.008 -4.593 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.036 -3.479 5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.617 -3.266 6.664 1.00 0.00 H new ATOM 519 N LYS A 31 6.880 0.174 7.640 1.00 0.00 N ATOM 520 CA LYS A 31 5.577 -0.157 8.185 1.00 0.00 C ATOM 521 C LYS A 31 4.472 0.369 7.281 1.00 0.00 C ATOM 522 O LYS A 31 4.688 1.214 6.410 1.00 0.00 O ATOM 523 CB LYS A 31 5.428 0.342 9.645 1.00 0.00 C ATOM 524 CG LYS A 31 5.746 1.824 9.838 1.00 0.00 C ATOM 525 CD LYS A 31 5.766 2.238 11.314 1.00 0.00 C ATOM 526 CE LYS A 31 6.181 3.697 11.523 1.00 0.00 C ATOM 527 NZ LYS A 31 6.182 4.025 12.966 1.00 0.00 N ATOM 0 H LYS A 31 6.881 1.069 7.150 1.00 0.00 H new ATOM 0 HA LYS A 31 5.485 -1.243 8.219 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.407 0.155 9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.085 -0.245 10.286 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.715 2.045 9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.006 2.422 9.307 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.776 2.083 11.742 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.453 1.590 11.858 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.173 3.864 11.104 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.495 4.358 10.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.465 5.017 13.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.228 3.883 13.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.854 3.405 13.462 1.00 0.00 H new ATOM 541 N CYS A 32 3.232 -0.149 7.482 1.00 0.00 N ATOM 542 CA CYS A 32 1.997 0.125 6.732 1.00 0.00 C ATOM 543 C CYS A 32 1.277 1.411 7.115 1.00 0.00 C ATOM 544 O CYS A 32 0.961 1.621 8.282 1.00 0.00 O ATOM 545 CB CYS A 32 0.992 -1.056 6.944 1.00 0.00 C ATOM 546 SG CYS A 32 1.636 -2.549 6.177 1.00 0.00 S ATOM 0 H CYS A 32 3.067 -0.820 8.233 1.00 0.00 H new ATOM 0 HA CYS A 32 2.315 0.236 5.695 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.833 -1.223 8.009 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.023 -0.803 6.513 1.00 0.00 H new ATOM 551 N LEU A 33 0.972 2.314 6.145 1.00 0.00 N ATOM 552 CA LEU A 33 0.214 3.541 6.396 1.00 0.00 C ATOM 553 C LEU A 33 -1.147 3.430 5.699 1.00 0.00 C ATOM 554 O LEU A 33 -1.197 2.780 4.655 1.00 0.00 O ATOM 555 CB LEU A 33 0.895 4.852 5.887 1.00 0.00 C ATOM 556 CG LEU A 33 2.393 5.067 6.193 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.748 6.515 5.832 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.806 4.808 7.651 1.00 0.00 C ATOM 0 H LEU A 33 1.251 2.199 5.171 1.00 0.00 H new ATOM 0 HA LEU A 33 0.139 3.623 7.480 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.768 4.894 4.805 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.346 5.696 6.306 1.00 0.00 H new ATOM 0 HG LEU A 33 2.936 4.332 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.803 6.693 6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.552 6.684 4.773 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.141 7.198 6.427 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.875 4.986 7.763 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.255 5.479 8.310 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.581 3.775 7.915 1.00 0.00 H new ATOM 570 N PRO A 34 -2.263 3.997 6.188 1.00 0.00 N ATOM 571 CA PRO A 34 -3.547 4.091 5.489 1.00 0.00 C ATOM 572 C PRO A 34 -3.611 5.332 4.605 1.00 0.00 C ATOM 573 O PRO A 34 -3.189 6.438 4.949 1.00 0.00 O ATOM 574 CB PRO A 34 -4.554 4.180 6.669 1.00 0.00 C ATOM 575 CG PRO A 34 -3.760 4.666 7.910 1.00 0.00 C ATOM 576 CD PRO A 34 -2.299 4.731 7.443 1.00 0.00 C ATOM 0 HA PRO A 34 -3.739 3.259 4.812 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.363 4.872 6.434 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -5.011 3.209 6.860 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -4.111 5.642 8.247 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.877 3.979 8.748 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.976 5.763 7.304 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.631 4.284 8.179 1.00 0.00 H new ATOM 584 N PHE A 35 -4.260 5.087 3.461 1.00 0.00 N ATOM 585 CA PHE A 35 -4.697 6.044 2.479 1.00 0.00 C ATOM 586 C PHE A 35 -5.968 5.349 2.047 1.00 0.00 C ATOM 587 O PHE A 35 -6.137 4.158 2.319 1.00 0.00 O ATOM 588 CB PHE A 35 -3.670 6.403 1.323 1.00 0.00 C ATOM 589 CG PHE A 35 -3.665 5.540 0.067 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.432 4.151 0.148 1.00 0.00 C ATOM 591 CD2 PHE A 35 -3.999 6.102 -1.192 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.581 3.323 -0.973 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.091 5.273 -2.319 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.897 3.892 -2.213 1.00 0.00 C ATOM 0 H PHE A 35 -4.505 4.134 3.192 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.821 7.060 2.854 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.859 7.432 1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.667 6.376 1.749 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.133 3.718 1.091 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.181 7.163 -1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.453 2.255 -0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.315 5.707 -3.282 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.991 3.265 -3.087 1.00 0.00 H new ATOM 604 N LEU A 36 -6.866 6.051 1.340 1.00 0.00 N ATOM 605 CA LEU A 36 -8.078 5.536 0.757 1.00 0.00 C ATOM 606 C LEU A 36 -7.818 5.556 -0.731 1.00 0.00 C ATOM 607 O LEU A 36 -7.071 6.404 -1.204 1.00 0.00 O ATOM 608 CB LEU A 36 -9.310 6.424 1.099 1.00 0.00 C ATOM 609 CG LEU A 36 -9.866 6.216 2.517 1.00 0.00 C ATOM 610 CD1 LEU A 36 -9.074 6.837 3.650 1.00 0.00 C ATOM 611 CD2 LEU A 36 -11.342 6.612 2.654 1.00 0.00 C ATOM 0 H LEU A 36 -6.743 7.047 1.159 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.313 4.542 1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -9.032 7.471 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.101 6.220 0.378 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.762 5.137 2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.566 6.622 4.599 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.067 6.421 3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -9.019 7.916 3.507 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.671 6.440 3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.460 7.667 2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.945 6.010 1.974 1.00 0.00 H new ATOM 623 N PHE A 37 -8.428 4.630 -1.489 1.00 0.00 N ATOM 624 CA PHE A 37 -8.373 4.511 -2.942 1.00 0.00 C ATOM 625 C PHE A 37 -9.659 5.105 -3.546 1.00 0.00 C ATOM 626 O PHE A 37 -10.767 4.854 -3.073 1.00 0.00 O ATOM 627 CB PHE A 37 -8.071 3.001 -3.323 1.00 0.00 C ATOM 628 CG PHE A 37 -8.662 2.441 -4.619 1.00 0.00 C ATOM 629 CD1 PHE A 37 -8.135 2.700 -5.912 1.00 0.00 C ATOM 630 CD2 PHE A 37 -9.830 1.651 -4.526 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.718 2.128 -7.049 1.00 0.00 C ATOM 632 CE2 PHE A 37 -10.440 1.121 -5.672 1.00 0.00 C ATOM 633 CZ PHE A 37 -9.863 1.330 -6.929 1.00 0.00 C ATOM 0 H PHE A 37 -9.007 3.902 -1.070 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.558 5.090 -3.376 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.989 2.883 -3.374 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.422 2.376 -2.502 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.275 3.345 -6.019 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -10.260 1.452 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.283 2.303 -8.022 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -11.354 0.552 -5.584 1.00 0.00 H new ATOM 0 HZ PHE A 37 -10.300 0.876 -7.806 1.00 0.00 H new ATOM 643 N SER A 38 -9.510 5.869 -4.665 1.00 0.00 N ATOM 644 CA SER A 38 -10.573 6.389 -5.507 1.00 0.00 C ATOM 645 C SER A 38 -10.496 5.566 -6.767 1.00 0.00 C ATOM 646 O SER A 38 -9.508 5.581 -7.502 1.00 0.00 O ATOM 647 CB SER A 38 -10.504 7.901 -5.931 1.00 0.00 C ATOM 648 OG SER A 38 -11.760 8.300 -6.487 1.00 0.00 O ATOM 0 H SER A 38 -8.587 6.141 -5.003 1.00 0.00 H new ATOM 0 HA SER A 38 -11.491 6.325 -4.923 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.264 8.521 -5.067 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.708 8.049 -6.661 1.00 0.00 H new ATOM 0 HG SER A 38 -12.432 8.350 -5.775 1.00 0.00 H new ATOM 654 N GLY A 39 -11.596 4.847 -7.057 1.00 0.00 N ATOM 655 CA GLY A 39 -11.801 3.929 -8.198 1.00 0.00 C ATOM 656 C GLY A 39 -11.898 4.506 -9.608 1.00 0.00 C ATOM 657 O GLY A 39 -12.340 3.847 -10.544 1.00 0.00 O ATOM 0 H GLY A 39 -12.423 4.894 -6.461 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -10.981 3.211 -8.193 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.717 3.369 -8.009 1.00 0.00 H new ATOM 661 N CYS A 40 -11.391 5.750 -9.779 1.00 0.00 N ATOM 662 CA CYS A 40 -11.200 6.496 -11.009 1.00 0.00 C ATOM 663 C CYS A 40 -9.699 6.692 -11.240 1.00 0.00 C ATOM 664 O CYS A 40 -9.249 7.828 -11.403 1.00 0.00 O ATOM 665 CB CYS A 40 -11.814 7.932 -10.959 1.00 0.00 C ATOM 666 SG CYS A 40 -13.597 8.030 -10.687 1.00 0.00 S ATOM 0 H CYS A 40 -11.082 6.292 -8.973 1.00 0.00 H new ATOM 0 HA CYS A 40 -11.691 5.922 -11.794 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.316 8.490 -10.166 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.583 8.436 -11.897 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.965 9.277 -10.667 1.00 0.00 H new ATOM 671 N GLY A 41 -8.886 5.604 -11.291 1.00 0.00 N ATOM 672 CA GLY A 41 -7.466 5.686 -11.698 1.00 0.00 C ATOM 673 C GLY A 41 -6.374 5.295 -10.736 1.00 0.00 C ATOM 674 O GLY A 41 -5.464 6.103 -10.553 1.00 0.00 O ATOM 0 H GLY A 41 -9.194 4.661 -11.054 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -7.349 5.067 -12.587 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.276 6.716 -12.000 1.00 0.00 H new ATOM 678 N GLY A 42 -6.359 4.065 -10.132 1.00 0.00 N ATOM 679 CA GLY A 42 -5.253 3.610 -9.268 1.00 0.00 C ATOM 680 C GLY A 42 -4.067 2.945 -9.973 1.00 0.00 C ATOM 681 O GLY A 42 -4.021 2.836 -11.195 1.00 0.00 O ATOM 0 H GLY A 42 -7.108 3.381 -10.237 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.881 4.469 -8.709 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.656 2.906 -8.540 1.00 0.00 H new ATOM 685 N ASN A 43 -3.055 2.449 -9.208 1.00 0.00 N ATOM 686 CA ASN A 43 -1.866 1.788 -9.754 1.00 0.00 C ATOM 687 C ASN A 43 -1.762 0.300 -9.423 1.00 0.00 C ATOM 688 O ASN A 43 -2.544 -0.498 -9.930 1.00 0.00 O ATOM 689 CB ASN A 43 -0.556 2.626 -9.588 1.00 0.00 C ATOM 690 CG ASN A 43 -0.030 2.879 -8.165 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.131 2.135 -7.188 1.00 0.00 O ATOM 692 ND2 ASN A 43 0.719 3.989 -8.072 1.00 0.00 N ATOM 0 H ASN A 43 -3.055 2.504 -8.189 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.013 1.768 -10.834 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.233 2.126 -10.150 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.719 3.595 -10.060 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.198 4.210 -7.199 1.00 0.00 H new ATOM 0 HD22 ASN A 43 0.810 4.612 -8.875 1.00 0.00 H new ATOM 699 N ALA A 44 -0.774 -0.134 -8.606 1.00 0.00 N ATOM 700 CA ALA A 44 -0.530 -1.545 -8.322 1.00 0.00 C ATOM 701 C ALA A 44 -0.132 -1.799 -6.867 1.00 0.00 C ATOM 702 O ALA A 44 -0.083 -2.939 -6.404 1.00 0.00 O ATOM 703 CB ALA A 44 0.528 -2.094 -9.324 1.00 0.00 C ATOM 0 H ALA A 44 -0.128 0.496 -8.130 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.465 -2.087 -8.459 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.714 -3.148 -9.116 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.155 -1.985 -10.343 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.457 -1.534 -9.216 1.00 0.00 H new ATOM 709 N ASN A 45 0.139 -0.723 -6.072 1.00 0.00 N ATOM 710 CA ASN A 45 0.542 -0.835 -4.668 1.00 0.00 C ATOM 711 C ASN A 45 -0.645 -0.539 -3.761 1.00 0.00 C ATOM 712 O ASN A 45 -0.547 0.350 -2.917 1.00 0.00 O ATOM 713 CB ASN A 45 1.669 0.208 -4.310 1.00 0.00 C ATOM 714 CG ASN A 45 2.345 -0.082 -2.956 1.00 0.00 C ATOM 715 OD1 ASN A 45 2.331 -1.208 -2.499 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.926 0.912 -2.262 1.00 0.00 N ATOM 0 H ASN A 45 0.079 0.240 -6.402 1.00 0.00 H new ATOM 0 HA ASN A 45 0.912 -1.850 -4.520 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.424 0.204 -5.096 1.00 0.00 H new ATOM 0 HB3 ASN A 45 1.237 1.209 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.353 0.720 -1.356 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.940 1.859 -2.642 1.00 0.00 H new ATOM 723 N ARG A 46 -1.781 -1.260 -3.869 1.00 0.00 N ATOM 724 CA ARG A 46 -2.888 -0.987 -2.970 1.00 0.00 C ATOM 725 C ARG A 46 -3.393 -2.263 -2.369 1.00 0.00 C ATOM 726 O ARG A 46 -3.639 -3.284 -3.010 1.00 0.00 O ATOM 727 CB ARG A 46 -3.975 0.015 -3.461 1.00 0.00 C ATOM 728 CG ARG A 46 -4.695 -0.217 -4.805 1.00 0.00 C ATOM 729 CD ARG A 46 -3.895 -0.005 -6.118 1.00 0.00 C ATOM 730 NE ARG A 46 -3.042 1.242 -6.073 1.00 0.00 N ATOM 731 CZ ARG A 46 -3.472 2.499 -6.035 1.00 0.00 C ATOM 732 NH1 ARG A 46 -4.726 2.911 -6.083 1.00 0.00 N ATOM 733 NH2 ARG A 46 -2.568 3.458 -6.012 1.00 0.00 N ATOM 0 H ARG A 46 -1.940 -2.005 -4.547 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.474 -0.385 -2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.742 0.064 -2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -3.509 0.999 -3.510 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.072 -1.240 -4.807 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.563 0.442 -4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.259 -0.872 -6.298 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.588 0.061 -6.957 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.031 1.105 -6.072 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.483 2.232 -6.157 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.937 3.908 -6.046 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.575 3.224 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.861 4.435 -5.983 1.00 0.00 H new ATOM 747 N PHE A 47 -3.517 -2.191 -1.027 1.00 0.00 N ATOM 748 CA PHE A 47 -3.920 -3.234 -0.102 1.00 0.00 C ATOM 749 C PHE A 47 -5.250 -2.794 0.512 1.00 0.00 C ATOM 750 O PHE A 47 -5.336 -1.646 0.932 1.00 0.00 O ATOM 751 CB PHE A 47 -2.796 -3.370 0.997 1.00 0.00 C ATOM 752 CG PHE A 47 -1.406 -3.380 0.358 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.078 -4.245 -0.708 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.408 -2.471 0.771 1.00 0.00 C ATOM 755 CE1 PHE A 47 0.192 -4.201 -1.313 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.871 -2.463 0.199 1.00 0.00 C ATOM 757 CZ PHE A 47 1.173 -3.341 -0.831 1.00 0.00 C ATOM 0 H PHE A 47 -3.317 -1.320 -0.536 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.047 -4.202 -0.587 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.870 -2.543 1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.946 -4.288 1.565 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.813 -4.951 -1.065 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.637 -1.760 1.551 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.406 -4.839 -2.157 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.620 -1.774 0.560 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.165 -3.357 -1.257 1.00 0.00 H new ATOM 767 N GLN A 48 -6.327 -3.640 0.576 1.00 0.00 N ATOM 768 CA GLN A 48 -7.664 -3.290 1.097 1.00 0.00 C ATOM 769 C GLN A 48 -7.845 -3.442 2.615 1.00 0.00 C ATOM 770 O GLN A 48 -8.653 -2.768 3.246 1.00 0.00 O ATOM 771 CB GLN A 48 -8.806 -4.020 0.308 1.00 0.00 C ATOM 772 CG GLN A 48 -9.281 -5.443 0.751 1.00 0.00 C ATOM 773 CD GLN A 48 -8.181 -6.490 0.806 1.00 0.00 C ATOM 774 OE1 GLN A 48 -7.768 -6.941 1.873 1.00 0.00 O ATOM 775 NE2 GLN A 48 -7.647 -6.911 -0.356 1.00 0.00 N ATOM 0 H GLN A 48 -6.273 -4.607 0.255 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.743 -2.217 0.920 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.679 -3.368 0.325 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.485 -4.095 -0.731 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -9.742 -5.367 1.736 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -10.054 -5.784 0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.990 -6.536 -1.240 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.899 -7.605 -0.352 1.00 0.00 H new ATOM 784 N THR A 49 -7.066 -4.353 3.239 1.00 0.00 N ATOM 785 CA THR A 49 -7.036 -4.623 4.673 1.00 0.00 C ATOM 786 C THR A 49 -5.587 -4.460 5.066 1.00 0.00 C ATOM 787 O THR A 49 -4.682 -4.636 4.246 1.00 0.00 O ATOM 788 CB THR A 49 -7.544 -6.017 5.109 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.963 -7.094 4.380 1.00 0.00 O ATOM 790 CG2 THR A 49 -9.062 -6.113 4.930 1.00 0.00 C ATOM 0 H THR A 49 -6.414 -4.942 2.722 1.00 0.00 H new ATOM 0 HA THR A 49 -7.723 -3.938 5.169 1.00 0.00 H new ATOM 0 HB THR A 49 -7.251 -6.112 6.155 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.487 -7.260 3.569 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.403 -7.100 5.241 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.549 -5.352 5.539 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.315 -5.955 3.882 1.00 0.00 H new ATOM 798 N ILE A 50 -5.326 -4.153 6.365 1.00 0.00 N ATOM 799 CA ILE A 50 -4.020 -3.899 6.974 1.00 0.00 C ATOM 800 C ILE A 50 -2.982 -5.010 6.892 1.00 0.00 C ATOM 801 O ILE A 50 -1.792 -4.743 6.763 1.00 0.00 O ATOM 802 CB ILE A 50 -4.205 -3.366 8.395 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.918 -2.753 9.004 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.904 -4.406 9.311 1.00 0.00 C ATOM 805 CD1 ILE A 50 -3.190 -1.848 10.206 1.00 0.00 C ATOM 0 H ILE A 50 -6.080 -4.075 7.047 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.564 -3.137 6.343 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.886 -2.518 8.322 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -2.249 -3.558 9.308 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -2.398 -2.180 8.236 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -5.018 -3.991 10.312 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.886 -4.647 8.904 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -4.300 -5.312 9.360 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -2.247 -1.452 10.584 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.834 -1.023 9.902 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -3.682 -2.423 10.990 1.00 0.00 H new ATOM 817 N GLY A 51 -3.394 -6.304 6.905 1.00 0.00 N ATOM 818 CA GLY A 51 -2.456 -7.426 6.791 1.00 0.00 C ATOM 819 C GLY A 51 -2.190 -7.924 5.382 1.00 0.00 C ATOM 820 O GLY A 51 -1.363 -8.808 5.179 1.00 0.00 O ATOM 0 H GLY A 51 -4.371 -6.585 6.994 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.507 -7.128 7.236 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -2.839 -8.257 7.384 1.00 0.00 H new ATOM 824 N GLU A 52 -2.801 -7.284 4.343 1.00 0.00 N ATOM 825 CA GLU A 52 -2.488 -7.528 2.922 1.00 0.00 C ATOM 826 C GLU A 52 -1.244 -6.727 2.494 1.00 0.00 C ATOM 827 O GLU A 52 -0.539 -7.058 1.543 1.00 0.00 O ATOM 828 CB GLU A 52 -3.711 -7.194 2.011 1.00 0.00 C ATOM 829 CG GLU A 52 -3.551 -7.472 0.485 1.00 0.00 C ATOM 830 CD GLU A 52 -3.321 -8.967 0.228 1.00 0.00 C ATOM 831 OE1 GLU A 52 -4.280 -9.727 0.526 1.00 0.00 O ATOM 832 OE2 GLU A 52 -2.221 -9.373 -0.236 1.00 0.00 O ATOM 0 H GLU A 52 -3.528 -6.582 4.480 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.266 -8.588 2.802 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.568 -7.763 2.371 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.952 -6.139 2.140 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.443 -7.140 -0.046 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.713 -6.897 0.091 1.00 0.00 H new ATOM 839 N CYS A 53 -0.934 -5.666 3.291 1.00 0.00 N ATOM 840 CA CYS A 53 0.215 -4.765 3.220 1.00 0.00 C ATOM 841 C CYS A 53 1.540 -5.440 3.670 1.00 0.00 C ATOM 842 O CYS A 53 2.633 -5.158 3.181 1.00 0.00 O ATOM 843 CB CYS A 53 -0.190 -3.427 3.961 1.00 0.00 C ATOM 844 SG CYS A 53 1.122 -2.212 4.243 1.00 0.00 S ATOM 0 H CYS A 53 -1.548 -5.411 4.064 1.00 0.00 H new ATOM 0 HA CYS A 53 0.457 -4.503 2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.979 -2.945 3.383 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.619 -3.692 4.927 1.00 0.00 H new ATOM 849 N ARG A 54 1.431 -6.417 4.602 1.00 0.00 N ATOM 850 CA ARG A 54 2.505 -7.264 5.149 1.00 0.00 C ATOM 851 C ARG A 54 2.977 -8.383 4.221 1.00 0.00 C ATOM 852 O ARG A 54 4.170 -8.601 3.990 1.00 0.00 O ATOM 853 CB ARG A 54 1.908 -7.993 6.367 1.00 0.00 C ATOM 854 CG ARG A 54 1.833 -7.080 7.568 1.00 0.00 C ATOM 855 CD ARG A 54 0.995 -7.648 8.699 1.00 0.00 C ATOM 856 NE ARG A 54 1.351 -9.095 8.965 1.00 0.00 N ATOM 857 CZ ARG A 54 0.873 -9.805 9.980 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.107 -9.294 10.924 1.00 0.00 N ATOM 859 NH2 ARG A 54 1.158 -11.100 9.988 1.00 0.00 N ATOM 0 H ARG A 54 0.527 -6.645 5.016 1.00 0.00 H new ATOM 0 HA ARG A 54 3.350 -6.604 5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.911 -8.359 6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.517 -8.864 6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.842 -6.887 7.933 1.00 0.00 H new ATOM 0 HG3 ARG A 54 1.416 -6.121 7.262 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.151 -7.059 9.603 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.063 -7.571 8.447 1.00 0.00 H new ATOM 0 HE ARG A 54 1.999 -9.553 8.324 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.146 -8.306 10.897 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.233 -9.887 11.682 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.719 -11.503 9.238 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.816 -11.693 10.744 1.00 0.00 H new ATOM 873 N LYS A 55 1.997 -9.143 3.661 1.00 0.00 N ATOM 874 CA LYS A 55 2.152 -10.338 2.837 1.00 0.00 C ATOM 875 C LYS A 55 2.444 -9.988 1.375 1.00 0.00 C ATOM 876 O LYS A 55 1.706 -10.309 0.448 1.00 0.00 O ATOM 877 CB LYS A 55 0.893 -11.231 3.014 1.00 0.00 C ATOM 878 CG LYS A 55 1.091 -12.723 2.669 1.00 0.00 C ATOM 879 CD LYS A 55 -0.075 -13.614 3.132 1.00 0.00 C ATOM 880 CE LYS A 55 -0.224 -13.699 4.665 1.00 0.00 C ATOM 881 NZ LYS A 55 -1.311 -14.633 5.027 1.00 0.00 N ATOM 0 H LYS A 55 1.014 -8.906 3.793 1.00 0.00 H new ATOM 0 HA LYS A 55 3.022 -10.904 3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.556 -11.155 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.094 -10.833 2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 55 1.212 -12.827 1.591 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.014 -13.076 3.129 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.003 -13.232 2.707 1.00 0.00 H new ATOM 0 HD3 LYS A 55 0.068 -14.619 2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.714 -14.033 5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.436 -12.710 5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.399 -14.679 6.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.207 -14.298 4.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.093 -15.580 4.656 1.00 0.00 H new ATOM 895 N LYS A 56 3.580 -9.267 1.232 1.00 0.00 N ATOM 896 CA LYS A 56 4.178 -8.674 0.065 1.00 0.00 C ATOM 897 C LYS A 56 5.468 -7.993 0.547 1.00 0.00 C ATOM 898 O LYS A 56 6.481 -8.018 -0.147 1.00 0.00 O ATOM 899 CB LYS A 56 3.222 -7.676 -0.697 1.00 0.00 C ATOM 900 CG LYS A 56 2.541 -8.341 -1.913 1.00 0.00 C ATOM 901 CD LYS A 56 1.542 -7.490 -2.735 1.00 0.00 C ATOM 902 CE LYS A 56 0.178 -7.528 -2.011 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.904 -6.981 -2.855 1.00 0.00 N ATOM 0 H LYS A 56 4.155 -9.077 2.053 1.00 0.00 H new ATOM 0 HA LYS A 56 4.388 -9.443 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.459 -7.309 -0.010 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.794 -6.810 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.324 -8.685 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.014 -9.227 -1.559 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.898 -6.464 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.448 -7.884 -3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.059 -8.556 -1.736 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.241 -6.957 -1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.766 -7.548 -2.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.093 -5.996 -2.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.616 -7.014 -3.854 1.00 0.00 H new ATOM 917 N CYS A 57 5.467 -7.329 1.739 1.00 0.00 N ATOM 918 CA CYS A 57 6.573 -6.480 2.198 1.00 0.00 C ATOM 919 C CYS A 57 7.218 -6.744 3.540 1.00 0.00 C ATOM 920 O CYS A 57 8.072 -5.946 3.906 1.00 0.00 O ATOM 921 CB CYS A 57 6.051 -5.030 2.247 1.00 0.00 C ATOM 922 SG CYS A 57 5.877 -4.480 0.556 1.00 0.00 S ATOM 0 H CYS A 57 4.691 -7.377 2.399 1.00 0.00 H new ATOM 0 HA CYS A 57 7.362 -6.702 1.479 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.095 -4.982 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.744 -4.389 2.792 1.00 0.00 H new ATOM 927 N LEU A 58 6.943 -7.817 4.316 1.00 0.00 N ATOM 928 CA LEU A 58 7.795 -8.088 5.490 1.00 0.00 C ATOM 929 C LEU A 58 8.096 -9.559 5.723 1.00 0.00 C ATOM 930 O LEU A 58 8.889 -9.894 6.596 1.00 0.00 O ATOM 931 CB LEU A 58 7.301 -7.430 6.810 1.00 0.00 C ATOM 932 CG LEU A 58 7.796 -6.002 7.009 1.00 0.00 C ATOM 933 CD1 LEU A 58 7.211 -5.382 8.272 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.329 -5.876 7.051 1.00 0.00 C ATOM 0 H LEU A 58 6.180 -8.476 4.162 1.00 0.00 H new ATOM 0 HA LEU A 58 8.731 -7.603 5.213 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.211 -7.431 6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.628 -8.039 7.653 1.00 0.00 H new ATOM 0 HG LEU A 58 7.448 -5.459 6.130 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.584 -4.364 8.384 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.124 -5.364 8.198 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.506 -5.974 9.138 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.604 -4.831 7.195 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.721 -6.472 7.876 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.750 -6.236 6.112 1.00 0.00 H new ATOM 946 N GLY A 59 7.434 -10.483 4.984 1.00 0.00 N ATOM 947 CA GLY A 59 7.438 -11.942 5.143 1.00 0.00 C ATOM 948 C GLY A 59 6.687 -12.414 6.365 1.00 0.00 C ATOM 949 O GLY A 59 7.229 -13.164 7.169 1.00 0.00 O ATOM 0 H GLY A 59 6.841 -10.197 4.205 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.997 -12.398 4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 59 8.469 -12.291 5.202 1.00 0.00 H new ATOM 953 N LYS A 60 5.438 -11.943 6.512 1.00 0.00 N ATOM 954 CA LYS A 60 4.550 -12.131 7.622 1.00 0.00 C ATOM 955 C LYS A 60 3.150 -11.823 7.029 1.00 0.00 C ATOM 956 O LYS A 60 2.126 -12.079 7.717 1.00 0.00 O ATOM 957 CB LYS A 60 4.845 -11.100 8.757 1.00 0.00 C ATOM 958 CG LYS A 60 4.987 -9.640 8.267 1.00 0.00 C ATOM 959 CD LYS A 60 4.857 -8.577 9.375 1.00 0.00 C ATOM 960 CE LYS A 60 6.111 -8.365 10.230 1.00 0.00 C ATOM 961 NZ LYS A 60 5.809 -7.578 11.455 1.00 0.00 N ATOM 962 OXT LYS A 60 3.110 -11.266 5.893 1.00 0.00 O ATOM 0 H LYS A 60 5.007 -11.375 5.783 1.00 0.00 H new ATOM 0 HA LYS A 60 4.645 -13.127 8.054 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.043 -11.148 9.493 1.00 0.00 H new ATOM 0 HB3 LYS A 60 5.763 -11.391 9.267 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.957 -9.525 7.784 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.228 -9.450 7.508 1.00 0.00 H new ATOM 0 HD2 LYS A 60 4.587 -7.627 8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.033 -8.859 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.529 -9.332 10.511 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.870 -7.849 9.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.679 -7.453 12.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.434 -6.646 11.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.103 -8.083 12.027 1.00 0.00 H new