USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 503 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 HIS : no HD1:sc= -0.763 K(o=-0.76,f=-3.2!) USER MOD Single : A 1 HIS N :NH3+ -156:sc= 1.24 (180deg=0.72) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 9 SER OG : rot 180:sc= -0.176 USER MOD Single : A 10 TYR OH : rot 27:sc= 0.455 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0866 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0383 USER MOD Single : A 18 SER OG : rot -32:sc= 0.499 USER MOD Single : A 20 MET CE :methyl -173:sc= -13! (180deg=-13.1!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -80:sc= 0.0367 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 123:sc= -2.34 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.41) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 145:sc= -0.169 (180deg=-1.55!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot -32:sc= -0.208! USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.122 -40.777 11.624 1.00 0.00 N ATOM 2 CA HIS A 1 4.894 -39.938 11.744 1.00 0.00 C ATOM 3 C HIS A 1 4.335 -39.617 10.356 1.00 0.00 C ATOM 4 O HIS A 1 4.876 -40.026 9.348 1.00 0.00 O ATOM 5 CB HIS A 1 5.355 -38.660 12.444 1.00 0.00 C ATOM 6 CG HIS A 1 6.291 -37.904 11.541 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.573 -38.348 11.265 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.142 -36.732 10.842 1.00 0.00 C ATOM 9 CE1 HIS A 1 8.142 -37.457 10.434 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.313 -36.451 10.143 1.00 0.00 N ATOM 0 H1 HIS A 1 6.261 -41.317 12.502 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.016 -41.435 10.826 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.946 -40.164 11.460 1.00 0.00 H new ATOM 0 HA HIS A 1 4.101 -40.443 12.296 1.00 0.00 H new ATOM 0 HB2 HIS A 1 4.495 -38.040 12.695 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.855 -38.906 13.381 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.252 -36.121 10.835 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.147 -37.544 10.049 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.498 -35.650 9.539 1.00 0.00 H new ATOM 20 N PHE A 2 3.254 -38.889 10.296 1.00 0.00 N ATOM 21 CA PHE A 2 2.658 -38.543 8.973 1.00 0.00 C ATOM 22 C PHE A 2 3.732 -37.971 8.042 1.00 0.00 C ATOM 23 O PHE A 2 4.787 -37.555 8.478 1.00 0.00 O ATOM 24 CB PHE A 2 1.598 -37.485 9.283 1.00 0.00 C ATOM 25 CG PHE A 2 2.217 -36.378 10.102 1.00 0.00 C ATOM 26 CD1 PHE A 2 2.995 -35.395 9.479 1.00 0.00 C ATOM 27 CD2 PHE A 2 2.011 -36.333 11.487 1.00 0.00 C ATOM 28 CE1 PHE A 2 3.568 -34.368 10.240 1.00 0.00 C ATOM 29 CE2 PHE A 2 2.585 -35.307 12.247 1.00 0.00 C ATOM 30 CZ PHE A 2 3.362 -34.325 11.624 1.00 0.00 C ATOM 0 H PHE A 2 2.757 -38.518 11.106 1.00 0.00 H new ATOM 0 HA PHE A 2 2.233 -39.412 8.470 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.189 -37.082 8.356 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.768 -37.935 9.828 1.00 0.00 H new ATOM 0 HD1 PHE A 2 3.153 -35.428 8.411 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.409 -37.090 11.968 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.168 -33.610 9.759 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.428 -35.274 13.315 1.00 0.00 H new ATOM 0 HZ PHE A 2 3.803 -33.533 12.211 1.00 0.00 H new ATOM 40 N ALA A 3 3.470 -37.948 6.765 1.00 0.00 N ATOM 41 CA ALA A 3 4.475 -37.402 5.808 1.00 0.00 C ATOM 42 C ALA A 3 3.963 -36.098 5.191 1.00 0.00 C ATOM 43 O ALA A 3 4.718 -35.178 4.944 1.00 0.00 O ATOM 44 CB ALA A 3 4.625 -38.481 4.734 1.00 0.00 C ATOM 0 H ALA A 3 2.604 -38.283 6.342 1.00 0.00 H new ATOM 0 HA ALA A 3 5.425 -37.173 6.291 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.350 -38.154 3.989 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.969 -39.407 5.194 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.662 -38.651 4.252 1.00 0.00 H new ATOM 50 N ALA A 4 2.686 -36.010 4.941 1.00 0.00 N ATOM 51 CA ALA A 4 2.126 -34.765 4.341 1.00 0.00 C ATOM 52 C ALA A 4 1.440 -33.920 5.417 1.00 0.00 C ATOM 53 O ALA A 4 1.314 -34.328 6.554 1.00 0.00 O ATOM 54 CB ALA A 4 1.108 -35.246 3.308 1.00 0.00 C ATOM 0 H ALA A 4 2.005 -36.746 5.126 1.00 0.00 H new ATOM 0 HA ALA A 4 2.898 -34.140 3.892 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.650 -34.385 2.821 1.00 0.00 H new ATOM 0 HB2 ALA A 4 1.610 -35.861 2.561 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.337 -35.835 3.804 1.00 0.00 H new ATOM 60 N ASP A 5 0.997 -32.744 5.067 1.00 0.00 N ATOM 61 CA ASP A 5 0.320 -31.873 6.071 1.00 0.00 C ATOM 62 C ASP A 5 -1.022 -31.378 5.527 1.00 0.00 C ATOM 63 O ASP A 5 -1.164 -31.102 4.353 1.00 0.00 O ATOM 64 CB ASP A 5 1.277 -30.701 6.287 1.00 0.00 C ATOM 65 CG ASP A 5 2.554 -31.204 6.966 1.00 0.00 C ATOM 66 OD1 ASP A 5 2.437 -31.894 7.965 1.00 0.00 O ATOM 67 OD2 ASP A 5 3.625 -30.892 6.473 1.00 0.00 O ATOM 0 H ASP A 5 1.074 -32.348 4.130 1.00 0.00 H new ATOM 0 HA ASP A 5 0.107 -32.403 7.000 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.519 -30.235 5.332 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.801 -29.938 6.903 1.00 0.00 H new ATOM 72 N CYS A 6 -2.006 -31.261 6.375 1.00 0.00 N ATOM 73 CA CYS A 6 -3.341 -30.779 5.915 1.00 0.00 C ATOM 74 C CYS A 6 -4.003 -29.955 7.022 1.00 0.00 C ATOM 75 O CYS A 6 -3.841 -30.232 8.193 1.00 0.00 O ATOM 76 CB CYS A 6 -4.150 -32.047 5.635 1.00 0.00 C ATOM 77 SG CYS A 6 -3.254 -33.090 4.458 1.00 0.00 S ATOM 0 H CYS A 6 -1.944 -31.479 7.370 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.272 -30.142 5.033 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.322 -32.593 6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.129 -31.785 5.233 1.00 0.00 H new ATOM 82 N CYS A 7 -4.741 -28.942 6.663 1.00 0.00 N ATOM 83 CA CYS A 7 -5.402 -28.103 7.700 1.00 0.00 C ATOM 84 C CYS A 7 -6.805 -28.632 8.005 1.00 0.00 C ATOM 85 O CYS A 7 -7.543 -29.016 7.120 1.00 0.00 O ATOM 86 CB CYS A 7 -5.491 -26.709 7.082 1.00 0.00 C ATOM 87 SG CYS A 7 -4.163 -25.666 7.732 1.00 0.00 S ATOM 0 H CYS A 7 -4.915 -28.659 5.698 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.849 -28.106 8.639 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.415 -26.777 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.460 -26.263 7.306 1.00 0.00 H new ATOM 92 N THR A 8 -7.182 -28.635 9.252 1.00 0.00 N ATOM 93 CA THR A 8 -8.542 -29.114 9.624 1.00 0.00 C ATOM 94 C THR A 8 -9.464 -27.906 9.783 1.00 0.00 C ATOM 95 O THR A 8 -10.671 -28.004 9.696 1.00 0.00 O ATOM 96 CB THR A 8 -8.358 -29.832 10.961 1.00 0.00 C ATOM 97 OG1 THR A 8 -7.436 -29.104 11.761 1.00 0.00 O ATOM 98 CG2 THR A 8 -7.822 -31.242 10.717 1.00 0.00 C ATOM 0 H THR A 8 -6.604 -28.325 10.033 1.00 0.00 H new ATOM 0 HA THR A 8 -8.983 -29.773 8.876 1.00 0.00 H new ATOM 0 HB THR A 8 -9.317 -29.897 11.475 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.317 -29.560 12.620 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.692 -31.752 11.672 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.529 -31.799 10.102 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.862 -31.183 10.203 1.00 0.00 H new ATOM 106 N SER A 9 -8.882 -26.762 10.009 1.00 0.00 N ATOM 107 CA SER A 9 -9.680 -25.517 10.171 1.00 0.00 C ATOM 108 C SER A 9 -8.838 -24.323 9.720 1.00 0.00 C ATOM 109 O SER A 9 -7.963 -24.451 8.888 1.00 0.00 O ATOM 110 CB SER A 9 -9.984 -25.428 11.668 1.00 0.00 C ATOM 111 OG SER A 9 -10.751 -26.553 12.068 1.00 0.00 O ATOM 0 H SER A 9 -7.873 -26.636 10.089 1.00 0.00 H new ATOM 0 HA SER A 9 -10.595 -25.519 9.579 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.054 -25.389 12.236 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.529 -24.509 11.884 1.00 0.00 H new ATOM 0 HG SER A 9 -10.943 -26.494 13.027 1.00 0.00 H new ATOM 117 N TYR A 10 -9.080 -23.169 10.269 1.00 0.00 N ATOM 118 CA TYR A 10 -8.275 -21.980 9.873 1.00 0.00 C ATOM 119 C TYR A 10 -8.171 -21.015 11.056 1.00 0.00 C ATOM 120 O TYR A 10 -8.795 -21.210 12.080 1.00 0.00 O ATOM 121 CB TYR A 10 -9.041 -21.346 8.711 1.00 0.00 C ATOM 122 CG TYR A 10 -9.130 -22.336 7.571 1.00 0.00 C ATOM 123 CD1 TYR A 10 -7.963 -22.784 6.937 1.00 0.00 C ATOM 124 CD2 TYR A 10 -10.378 -22.808 7.150 1.00 0.00 C ATOM 125 CE1 TYR A 10 -8.047 -23.702 5.884 1.00 0.00 C ATOM 126 CE2 TYR A 10 -10.461 -23.728 6.098 1.00 0.00 C ATOM 127 CZ TYR A 10 -9.295 -24.175 5.465 1.00 0.00 C ATOM 128 OH TYR A 10 -9.376 -25.082 4.429 1.00 0.00 O ATOM 0 H TYR A 10 -9.798 -22.996 10.973 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.257 -22.238 9.581 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -10.041 -21.056 9.035 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.537 -20.438 8.381 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.999 -22.421 7.261 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.278 -22.462 7.637 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.148 -24.045 5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.425 -24.093 5.775 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.547 -25.603 4.385 1.00 0.00 H new ATOM 138 N ILE A 11 -7.384 -19.985 10.932 1.00 0.00 N ATOM 139 CA ILE A 11 -7.248 -19.025 12.063 1.00 0.00 C ATOM 140 C ILE A 11 -8.563 -18.266 12.263 1.00 0.00 C ATOM 141 O ILE A 11 -9.397 -18.210 11.382 1.00 0.00 O ATOM 142 CB ILE A 11 -6.109 -18.073 11.668 1.00 0.00 C ATOM 143 CG1 ILE A 11 -6.620 -17.011 10.686 1.00 0.00 C ATOM 144 CG2 ILE A 11 -4.969 -18.863 11.020 1.00 0.00 C ATOM 145 CD1 ILE A 11 -6.911 -17.654 9.329 1.00 0.00 C ATOM 0 H ILE A 11 -6.832 -19.766 10.103 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.026 -19.526 13.005 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.741 -17.578 12.567 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.524 -16.545 11.079 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.878 -16.221 10.572 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.165 -18.181 10.743 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.591 -19.602 11.727 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.338 -19.370 10.129 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.273 -16.894 8.637 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.998 -18.099 8.934 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.669 -18.428 9.448 1.00 0.00 H new ATOM 157 N SER A 12 -8.758 -17.686 13.415 1.00 0.00 N ATOM 158 CA SER A 12 -10.025 -16.940 13.664 1.00 0.00 C ATOM 159 C SER A 12 -9.811 -15.441 13.447 1.00 0.00 C ATOM 160 O SER A 12 -10.690 -14.638 13.690 1.00 0.00 O ATOM 161 CB SER A 12 -10.379 -17.223 15.126 1.00 0.00 C ATOM 162 OG SER A 12 -9.235 -17.703 15.816 1.00 0.00 O ATOM 0 H SER A 12 -8.098 -17.696 14.193 1.00 0.00 H new ATOM 0 HA SER A 12 -10.820 -17.249 12.986 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.747 -16.314 15.603 1.00 0.00 H new ATOM 0 HB3 SER A 12 -11.182 -17.959 15.179 1.00 0.00 H new ATOM 0 HG SER A 12 -9.468 -17.881 16.751 1.00 0.00 H new ATOM 168 N GLN A 13 -8.651 -15.057 12.992 1.00 0.00 N ATOM 169 CA GLN A 13 -8.388 -13.608 12.761 1.00 0.00 C ATOM 170 C GLN A 13 -7.270 -13.428 11.732 1.00 0.00 C ATOM 171 O GLN A 13 -6.693 -14.384 11.252 1.00 0.00 O ATOM 172 CB GLN A 13 -7.958 -13.062 14.123 1.00 0.00 C ATOM 173 CG GLN A 13 -6.791 -13.891 14.661 1.00 0.00 C ATOM 174 CD GLN A 13 -6.440 -13.417 16.073 1.00 0.00 C ATOM 175 OE1 GLN A 13 -6.748 -14.082 17.044 1.00 0.00 O ATOM 176 NE2 GLN A 13 -5.805 -12.288 16.231 1.00 0.00 N ATOM 0 H GLN A 13 -7.875 -15.681 12.770 1.00 0.00 H new ATOM 0 HA GLN A 13 -9.262 -13.087 12.370 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -7.663 -12.017 14.031 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -8.795 -13.097 14.821 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -7.058 -14.948 14.676 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.926 -13.790 14.006 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.546 -11.730 15.417 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.567 -11.964 17.168 1.00 0.00 H new ATOM 185 N SER A 14 -6.960 -12.208 11.390 1.00 0.00 N ATOM 186 CA SER A 14 -5.881 -11.964 10.391 1.00 0.00 C ATOM 187 C SER A 14 -4.687 -12.883 10.661 1.00 0.00 C ATOM 188 O SER A 14 -4.367 -13.189 11.792 1.00 0.00 O ATOM 189 CB SER A 14 -5.486 -10.500 10.591 1.00 0.00 C ATOM 190 OG SER A 14 -5.679 -10.138 11.950 1.00 0.00 O ATOM 0 H SER A 14 -7.407 -11.369 11.759 1.00 0.00 H new ATOM 0 HA SER A 14 -6.209 -12.165 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.444 -10.352 10.309 1.00 0.00 H new ATOM 0 HB3 SER A 14 -6.085 -9.859 9.944 1.00 0.00 H new ATOM 0 HG SER A 14 -5.424 -9.200 12.078 1.00 0.00 H new ATOM 196 N ILE A 15 -4.023 -13.324 9.626 1.00 0.00 N ATOM 197 CA ILE A 15 -2.847 -14.220 9.818 1.00 0.00 C ATOM 198 C ILE A 15 -1.671 -13.414 10.380 1.00 0.00 C ATOM 199 O ILE A 15 -1.412 -12.313 9.941 1.00 0.00 O ATOM 200 CB ILE A 15 -2.528 -14.748 8.417 1.00 0.00 C ATOM 201 CG1 ILE A 15 -3.564 -15.803 8.024 1.00 0.00 C ATOM 202 CG2 ILE A 15 -1.131 -15.371 8.401 1.00 0.00 C ATOM 203 CD1 ILE A 15 -3.306 -17.093 8.806 1.00 0.00 C ATOM 0 H ILE A 15 -4.245 -13.102 8.655 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.041 -15.031 10.520 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.558 -13.923 7.706 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.569 -15.435 8.231 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.511 -15.998 6.953 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -0.911 -15.745 7.401 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.393 -14.618 8.678 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.092 -16.195 9.113 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.045 -17.843 8.525 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.307 -17.464 8.577 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.382 -16.892 9.875 1.00 0.00 H new ATOM 215 N PRO A 16 -1.009 -13.993 11.349 1.00 0.00 N ATOM 216 CA PRO A 16 0.147 -13.323 11.995 1.00 0.00 C ATOM 217 C PRO A 16 1.404 -13.435 11.122 1.00 0.00 C ATOM 218 O PRO A 16 2.365 -14.082 11.486 1.00 0.00 O ATOM 219 CB PRO A 16 0.330 -14.101 13.292 1.00 0.00 C ATOM 220 CG PRO A 16 -0.249 -15.458 13.024 1.00 0.00 C ATOM 221 CD PRO A 16 -1.280 -15.311 11.930 1.00 0.00 C ATOM 0 HA PRO A 16 -0.018 -12.257 12.152 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.383 -14.169 13.564 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -0.182 -13.611 14.120 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.533 -16.154 12.721 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.705 -15.864 13.927 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.184 -16.101 11.185 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.293 -15.369 12.328 1.00 0.00 H new ATOM 229 N CYS A 17 1.405 -12.808 9.979 1.00 0.00 N ATOM 230 CA CYS A 17 2.601 -12.877 9.089 1.00 0.00 C ATOM 231 C CYS A 17 3.803 -12.222 9.770 1.00 0.00 C ATOM 232 O CYS A 17 4.933 -12.376 9.346 1.00 0.00 O ATOM 233 CB CYS A 17 2.211 -12.098 7.833 1.00 0.00 C ATOM 234 SG CYS A 17 0.579 -12.635 7.280 1.00 0.00 S ATOM 0 H CYS A 17 0.630 -12.250 9.621 1.00 0.00 H new ATOM 0 HA CYS A 17 2.883 -13.904 8.859 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.203 -11.028 8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.947 -12.263 7.046 1.00 0.00 H new ATOM 239 N SER A 18 3.568 -11.491 10.827 1.00 0.00 N ATOM 240 CA SER A 18 4.693 -10.817 11.539 1.00 0.00 C ATOM 241 C SER A 18 5.608 -11.842 12.216 1.00 0.00 C ATOM 242 O SER A 18 6.588 -11.490 12.841 1.00 0.00 O ATOM 243 CB SER A 18 4.019 -9.927 12.585 1.00 0.00 C ATOM 244 OG SER A 18 5.009 -9.330 13.407 1.00 0.00 O ATOM 0 H SER A 18 2.644 -11.331 11.229 1.00 0.00 H new ATOM 0 HA SER A 18 5.323 -10.248 10.855 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.426 -9.156 12.094 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.334 -10.517 13.193 1.00 0.00 H new ATOM 0 HG SER A 18 5.771 -9.940 13.497 1.00 0.00 H new ATOM 250 N LEU A 19 5.305 -13.105 12.098 1.00 0.00 N ATOM 251 CA LEU A 19 6.168 -14.134 12.737 1.00 0.00 C ATOM 252 C LEU A 19 6.274 -15.372 11.843 1.00 0.00 C ATOM 253 O LEU A 19 6.806 -16.388 12.243 1.00 0.00 O ATOM 254 CB LEU A 19 5.465 -14.480 14.049 1.00 0.00 C ATOM 255 CG LEU A 19 5.923 -13.512 15.142 1.00 0.00 C ATOM 256 CD1 LEU A 19 4.720 -12.721 15.661 1.00 0.00 C ATOM 257 CD2 LEU A 19 6.550 -14.301 16.294 1.00 0.00 C ATOM 0 H LEU A 19 4.499 -13.467 11.588 1.00 0.00 H new ATOM 0 HA LEU A 19 7.184 -13.775 12.899 1.00 0.00 H new ATOM 0 HB2 LEU A 19 4.384 -14.418 13.923 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.694 -15.506 14.337 1.00 0.00 H new ATOM 0 HG LEU A 19 6.660 -12.823 14.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.046 -12.032 16.440 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.274 -12.158 14.841 1.00 0.00 H new ATOM 0 HD13 LEU A 19 3.982 -13.410 16.072 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.876 -13.611 17.072 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.813 -14.991 16.706 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.408 -14.864 15.925 1.00 0.00 H new ATOM 269 N MET A 20 5.781 -15.303 10.632 1.00 0.00 N ATOM 270 CA MET A 20 5.879 -16.493 9.739 1.00 0.00 C ATOM 271 C MET A 20 7.136 -16.408 8.877 1.00 0.00 C ATOM 272 O MET A 20 7.389 -15.421 8.216 1.00 0.00 O ATOM 273 CB MET A 20 4.628 -16.484 8.857 1.00 0.00 C ATOM 274 CG MET A 20 3.384 -16.196 9.704 1.00 0.00 C ATOM 275 SD MET A 20 2.755 -17.742 10.400 1.00 0.00 S ATOM 276 CE MET A 20 0.997 -17.399 10.146 1.00 0.00 C ATOM 0 H MET A 20 5.322 -14.486 10.229 1.00 0.00 H new ATOM 0 HA MET A 20 5.943 -17.413 10.319 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.729 -15.728 8.078 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.521 -17.446 8.356 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.630 -15.498 10.504 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.617 -15.722 9.092 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.402 -18.179 10.621 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.747 -16.433 10.586 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.781 -17.378 9.078 1.00 0.00 H new ATOM 286 N LYS A 21 7.924 -17.441 8.887 1.00 0.00 N ATOM 287 CA LYS A 21 9.175 -17.442 8.078 1.00 0.00 C ATOM 288 C LYS A 21 8.982 -18.225 6.773 1.00 0.00 C ATOM 289 O LYS A 21 9.643 -17.963 5.788 1.00 0.00 O ATOM 290 CB LYS A 21 10.220 -18.123 8.964 1.00 0.00 C ATOM 291 CG LYS A 21 9.673 -19.458 9.473 1.00 0.00 C ATOM 292 CD LYS A 21 10.717 -20.553 9.246 1.00 0.00 C ATOM 293 CE LYS A 21 10.252 -21.849 9.912 1.00 0.00 C ATOM 294 NZ LYS A 21 11.403 -22.783 9.773 1.00 0.00 N ATOM 0 H LYS A 21 7.757 -18.292 9.424 1.00 0.00 H new ATOM 0 HA LYS A 21 9.473 -16.434 7.791 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.138 -18.287 8.400 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.473 -17.478 9.805 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.431 -19.384 10.533 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.749 -19.708 8.952 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.865 -20.713 8.178 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.678 -20.245 9.658 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.999 -21.686 10.960 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.360 -22.245 9.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.162 -23.697 10.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.617 -22.923 8.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.235 -22.382 10.251 1.00 0.00 H new ATOM 308 N SER A 22 8.094 -19.187 6.748 1.00 0.00 N ATOM 309 CA SER A 22 7.899 -19.966 5.487 1.00 0.00 C ATOM 310 C SER A 22 6.554 -20.701 5.488 1.00 0.00 C ATOM 311 O SER A 22 6.317 -21.588 6.282 1.00 0.00 O ATOM 312 CB SER A 22 9.051 -20.970 5.463 1.00 0.00 C ATOM 313 OG SER A 22 9.205 -21.481 4.147 1.00 0.00 O ATOM 0 H SER A 22 7.504 -19.464 7.533 1.00 0.00 H new ATOM 0 HA SER A 22 7.892 -19.316 4.612 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.974 -20.489 5.788 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.853 -21.784 6.160 1.00 0.00 H new ATOM 0 HG SER A 22 9.945 -22.124 4.130 1.00 0.00 H new ATOM 319 N TYR A 23 5.676 -20.341 4.594 1.00 0.00 N ATOM 320 CA TYR A 23 4.348 -21.018 4.524 1.00 0.00 C ATOM 321 C TYR A 23 4.374 -22.125 3.462 1.00 0.00 C ATOM 322 O TYR A 23 5.258 -22.171 2.629 1.00 0.00 O ATOM 323 CB TYR A 23 3.378 -19.911 4.112 1.00 0.00 C ATOM 324 CG TYR A 23 3.648 -19.544 2.672 1.00 0.00 C ATOM 325 CD1 TYR A 23 3.111 -20.325 1.639 1.00 0.00 C ATOM 326 CD2 TYR A 23 4.447 -18.436 2.369 1.00 0.00 C ATOM 327 CE1 TYR A 23 3.376 -19.995 0.305 1.00 0.00 C ATOM 328 CE2 TYR A 23 4.709 -18.106 1.034 1.00 0.00 C ATOM 329 CZ TYR A 23 4.174 -18.886 0.002 1.00 0.00 C ATOM 330 OH TYR A 23 4.434 -18.563 -1.314 1.00 0.00 O ATOM 0 H TYR A 23 5.821 -19.603 3.905 1.00 0.00 H new ATOM 0 HA TYR A 23 4.068 -21.488 5.467 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.348 -20.248 4.230 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.504 -19.039 4.754 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.494 -21.180 1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.862 -17.835 3.165 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.964 -20.597 -0.492 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.324 -17.250 0.800 1.00 0.00 H new ATOM 0 HH TYR A 23 5.002 -17.765 -1.349 1.00 0.00 H new ATOM 340 N PHE A 24 3.410 -23.009 3.471 1.00 0.00 N ATOM 341 CA PHE A 24 3.393 -24.092 2.444 1.00 0.00 C ATOM 342 C PHE A 24 1.952 -24.515 2.139 1.00 0.00 C ATOM 343 O PHE A 24 1.088 -24.473 2.992 1.00 0.00 O ATOM 344 CB PHE A 24 4.194 -25.249 3.055 1.00 0.00 C ATOM 345 CG PHE A 24 3.325 -26.066 3.987 1.00 0.00 C ATOM 346 CD1 PHE A 24 2.369 -26.951 3.466 1.00 0.00 C ATOM 347 CD2 PHE A 24 3.481 -25.942 5.372 1.00 0.00 C ATOM 348 CE1 PHE A 24 1.573 -27.708 4.333 1.00 0.00 C ATOM 349 CE2 PHE A 24 2.685 -26.701 6.237 1.00 0.00 C ATOM 350 CZ PHE A 24 1.731 -27.584 5.718 1.00 0.00 C ATOM 0 H PHE A 24 2.640 -23.028 4.139 1.00 0.00 H new ATOM 0 HA PHE A 24 3.827 -23.767 1.498 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.585 -25.886 2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.052 -24.856 3.600 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.248 -27.048 2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 24 4.216 -25.260 5.774 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.836 -28.389 3.933 1.00 0.00 H new ATOM 0 HE2 PHE A 24 2.807 -26.605 7.306 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.117 -28.170 6.386 1.00 0.00 H new ATOM 360 N GLU A 25 1.690 -24.923 0.928 1.00 0.00 N ATOM 361 CA GLU A 25 0.309 -25.352 0.567 1.00 0.00 C ATOM 362 C GLU A 25 0.155 -26.854 0.808 1.00 0.00 C ATOM 363 O GLU A 25 1.068 -27.624 0.587 1.00 0.00 O ATOM 364 CB GLU A 25 0.174 -25.034 -0.921 1.00 0.00 C ATOM 365 CG GLU A 25 1.065 -25.983 -1.725 1.00 0.00 C ATOM 366 CD GLU A 25 1.150 -25.502 -3.174 1.00 0.00 C ATOM 367 OE1 GLU A 25 1.563 -24.372 -3.379 1.00 0.00 O ATOM 368 OE2 GLU A 25 0.802 -26.271 -4.054 1.00 0.00 O ATOM 0 H GLU A 25 2.373 -24.978 0.172 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.454 -24.849 1.161 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.865 -25.140 -1.234 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.461 -24.000 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.062 -26.023 -1.285 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.661 -26.995 -1.690 1.00 0.00 H new ATOM 375 N THR A 26 -0.993 -27.279 1.258 1.00 0.00 N ATOM 376 CA THR A 26 -1.194 -28.734 1.507 1.00 0.00 C ATOM 377 C THR A 26 -1.579 -29.439 0.205 1.00 0.00 C ATOM 378 O THR A 26 -1.755 -28.814 -0.822 1.00 0.00 O ATOM 379 CB THR A 26 -2.338 -28.813 2.519 1.00 0.00 C ATOM 380 OG1 THR A 26 -3.523 -28.297 1.930 1.00 0.00 O ATOM 381 CG2 THR A 26 -1.984 -27.992 3.759 1.00 0.00 C ATOM 0 H THR A 26 -1.797 -26.685 1.463 1.00 0.00 H new ATOM 0 HA THR A 26 -0.291 -29.219 1.879 1.00 0.00 H new ATOM 0 HB THR A 26 -2.497 -29.852 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.505 -27.318 1.962 1.00 0.00 H new ATOM 0 HG21 THR A 26 -2.800 -28.050 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.074 -28.388 4.210 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.825 -26.952 3.474 1.00 0.00 H new ATOM 389 N SER A 27 -1.710 -30.737 0.236 1.00 0.00 N ATOM 390 CA SER A 27 -2.083 -31.474 -1.004 1.00 0.00 C ATOM 391 C SER A 27 -3.606 -31.559 -1.130 1.00 0.00 C ATOM 392 O SER A 27 -4.307 -31.785 -0.164 1.00 0.00 O ATOM 393 CB SER A 27 -1.478 -32.869 -0.834 1.00 0.00 C ATOM 394 OG SER A 27 -0.097 -32.752 -0.527 1.00 0.00 O ATOM 0 H SER A 27 -1.575 -31.317 1.064 1.00 0.00 H new ATOM 0 HA SER A 27 -1.718 -30.980 -1.904 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.994 -33.406 -0.038 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.610 -33.448 -1.748 1.00 0.00 H new ATOM 0 HG SER A 27 0.290 -33.645 -0.416 1.00 0.00 H new ATOM 400 N SER A 28 -4.123 -31.382 -2.316 1.00 0.00 N ATOM 401 CA SER A 28 -5.601 -31.456 -2.503 1.00 0.00 C ATOM 402 C SER A 28 -6.093 -32.888 -2.281 1.00 0.00 C ATOM 403 O SER A 28 -7.278 -33.156 -2.278 1.00 0.00 O ATOM 404 CB SER A 28 -5.841 -31.022 -3.949 1.00 0.00 C ATOM 405 OG SER A 28 -5.412 -32.049 -4.829 1.00 0.00 O ATOM 0 H SER A 28 -3.587 -31.190 -3.162 1.00 0.00 H new ATOM 0 HA SER A 28 -6.138 -30.825 -1.795 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.899 -30.812 -4.106 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.299 -30.100 -4.158 1.00 0.00 H new ATOM 0 HG SER A 28 -5.567 -31.772 -5.756 1.00 0.00 H new ATOM 411 N GLU A 29 -5.190 -33.809 -2.092 1.00 0.00 N ATOM 412 CA GLU A 29 -5.601 -35.223 -1.866 1.00 0.00 C ATOM 413 C GLU A 29 -6.209 -35.376 -0.471 1.00 0.00 C ATOM 414 O GLU A 29 -6.980 -36.278 -0.212 1.00 0.00 O ATOM 415 CB GLU A 29 -4.307 -36.029 -1.976 1.00 0.00 C ATOM 416 CG GLU A 29 -4.393 -36.963 -3.182 1.00 0.00 C ATOM 417 CD GLU A 29 -3.127 -37.821 -3.257 1.00 0.00 C ATOM 418 OE1 GLU A 29 -2.087 -37.341 -2.838 1.00 0.00 O ATOM 419 OE2 GLU A 29 -3.221 -38.941 -3.730 1.00 0.00 O ATOM 0 H GLU A 29 -4.184 -33.644 -2.084 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.353 -35.557 -2.580 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.455 -35.357 -2.082 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.146 -36.606 -1.065 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.273 -37.601 -3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.506 -36.382 -4.097 1.00 0.00 H new ATOM 426 N CYS A 30 -5.868 -34.496 0.428 1.00 0.00 N ATOM 427 CA CYS A 30 -6.423 -34.580 1.809 1.00 0.00 C ATOM 428 C CYS A 30 -7.905 -34.197 1.806 1.00 0.00 C ATOM 429 O CYS A 30 -8.366 -33.469 0.950 1.00 0.00 O ATOM 430 CB CYS A 30 -5.611 -33.572 2.624 1.00 0.00 C ATOM 431 SG CYS A 30 -4.623 -34.451 3.860 1.00 0.00 S ATOM 0 H CYS A 30 -5.227 -33.719 0.266 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.355 -35.587 2.221 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.961 -32.996 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -6.278 -32.863 3.114 1.00 0.00 H new ATOM 436 N SER A 31 -8.656 -34.688 2.755 1.00 0.00 N ATOM 437 CA SER A 31 -10.110 -34.354 2.804 1.00 0.00 C ATOM 438 C SER A 31 -10.312 -32.850 2.997 1.00 0.00 C ATOM 439 O SER A 31 -11.407 -32.339 2.866 1.00 0.00 O ATOM 440 CB SER A 31 -10.657 -35.129 4.004 1.00 0.00 C ATOM 441 OG SER A 31 -11.677 -36.015 3.568 1.00 0.00 O ATOM 0 H SER A 31 -8.327 -35.305 3.498 1.00 0.00 H new ATOM 0 HA SER A 31 -10.621 -34.620 1.879 1.00 0.00 H new ATOM 0 HB2 SER A 31 -9.855 -35.689 4.486 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.054 -34.438 4.747 1.00 0.00 H new ATOM 0 HG SER A 31 -12.027 -36.514 4.336 1.00 0.00 H new ATOM 447 N LYS A 32 -9.266 -32.140 3.307 1.00 0.00 N ATOM 448 CA LYS A 32 -9.398 -30.667 3.509 1.00 0.00 C ATOM 449 C LYS A 32 -8.080 -29.961 3.180 1.00 0.00 C ATOM 450 O LYS A 32 -7.113 -30.079 3.907 1.00 0.00 O ATOM 451 CB LYS A 32 -9.738 -30.502 4.992 1.00 0.00 C ATOM 452 CG LYS A 32 -11.257 -30.491 5.167 1.00 0.00 C ATOM 453 CD LYS A 32 -11.634 -29.519 6.287 1.00 0.00 C ATOM 454 CE LYS A 32 -12.657 -28.509 5.762 1.00 0.00 C ATOM 455 NZ LYS A 32 -13.774 -28.547 6.750 1.00 0.00 N ATOM 0 H LYS A 32 -8.325 -32.513 3.430 1.00 0.00 H new ATOM 0 HA LYS A 32 -10.158 -30.230 2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.300 -31.316 5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.310 -29.575 5.373 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -11.739 -30.194 4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -11.614 -31.493 5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -12.048 -30.066 7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.746 -29.000 6.647 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.226 -27.510 5.691 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -13.003 -28.779 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -14.517 -27.880 6.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -14.169 -29.508 6.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -13.416 -28.279 7.689 1.00 0.00 H new ATOM 469 N PRO A 33 -8.089 -29.240 2.091 1.00 0.00 N ATOM 470 CA PRO A 33 -6.881 -28.498 1.658 1.00 0.00 C ATOM 471 C PRO A 33 -6.660 -27.272 2.545 1.00 0.00 C ATOM 472 O PRO A 33 -7.412 -27.013 3.463 1.00 0.00 O ATOM 473 CB PRO A 33 -7.208 -28.075 0.231 1.00 0.00 C ATOM 474 CG PRO A 33 -8.705 -28.047 0.166 1.00 0.00 C ATOM 475 CD PRO A 33 -9.215 -29.053 1.168 1.00 0.00 C ATOM 0 HA PRO A 33 -5.970 -29.093 1.724 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.785 -27.097 0.003 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.795 -28.777 -0.493 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.081 -27.050 0.396 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -9.051 -28.294 -0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -10.100 -28.685 1.688 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -9.495 -29.989 0.686 1.00 0.00 H new ATOM 483 N GLY A 34 -5.634 -26.513 2.274 1.00 0.00 N ATOM 484 CA GLY A 34 -5.368 -25.303 3.101 1.00 0.00 C ATOM 485 C GLY A 34 -3.870 -24.999 3.093 1.00 0.00 C ATOM 486 O GLY A 34 -3.053 -25.859 2.838 1.00 0.00 O ATOM 0 H GLY A 34 -4.970 -26.678 1.518 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.925 -24.452 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.712 -25.465 4.123 1.00 0.00 H new ATOM 490 N VAL A 35 -3.504 -23.782 3.383 1.00 0.00 N ATOM 491 CA VAL A 35 -2.056 -23.423 3.407 1.00 0.00 C ATOM 492 C VAL A 35 -1.629 -23.141 4.847 1.00 0.00 C ATOM 493 O VAL A 35 -2.195 -22.301 5.518 1.00 0.00 O ATOM 494 CB VAL A 35 -1.928 -22.163 2.542 1.00 0.00 C ATOM 495 CG1 VAL A 35 -3.092 -21.214 2.835 1.00 0.00 C ATOM 496 CG2 VAL A 35 -0.606 -21.457 2.856 1.00 0.00 C ATOM 0 H VAL A 35 -4.144 -23.019 3.605 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.421 -24.224 3.028 1.00 0.00 H new ATOM 0 HB VAL A 35 -1.949 -22.447 1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -2.997 -20.320 2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.034 -21.713 2.608 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.075 -20.932 3.888 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.516 -20.562 2.241 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -0.584 -21.177 3.909 1.00 0.00 H new ATOM 0 HG23 VAL A 35 0.225 -22.129 2.642 1.00 0.00 H new ATOM 506 N ILE A 36 -0.644 -23.843 5.334 1.00 0.00 N ATOM 507 CA ILE A 36 -0.200 -23.613 6.737 1.00 0.00 C ATOM 508 C ILE A 36 1.053 -22.736 6.764 1.00 0.00 C ATOM 509 O ILE A 36 2.043 -23.037 6.132 1.00 0.00 O ATOM 510 CB ILE A 36 0.111 -25.011 7.288 1.00 0.00 C ATOM 511 CG1 ILE A 36 -1.196 -25.696 7.695 1.00 0.00 C ATOM 512 CG2 ILE A 36 1.029 -24.898 8.513 1.00 0.00 C ATOM 513 CD1 ILE A 36 -0.890 -26.934 8.543 1.00 0.00 C ATOM 0 H ILE A 36 -0.130 -24.562 4.825 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.957 -23.098 7.328 1.00 0.00 H new ATOM 0 HB ILE A 36 0.612 -25.598 6.518 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -1.820 -25.003 8.259 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -1.759 -25.982 6.807 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.245 -25.894 8.899 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.960 -24.410 8.226 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.534 -24.310 9.286 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.823 -27.418 8.830 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -0.283 -27.630 7.964 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.345 -26.636 9.439 1.00 0.00 H new ATOM 525 N PHE A 37 1.028 -21.668 7.514 1.00 0.00 N ATOM 526 CA PHE A 37 2.236 -20.802 7.595 1.00 0.00 C ATOM 527 C PHE A 37 3.115 -21.297 8.744 1.00 0.00 C ATOM 528 O PHE A 37 2.633 -21.557 9.829 1.00 0.00 O ATOM 529 CB PHE A 37 1.730 -19.390 7.900 1.00 0.00 C ATOM 530 CG PHE A 37 0.941 -18.839 6.734 1.00 0.00 C ATOM 531 CD1 PHE A 37 -0.314 -19.376 6.424 1.00 0.00 C ATOM 532 CD2 PHE A 37 1.457 -17.779 5.971 1.00 0.00 C ATOM 533 CE1 PHE A 37 -1.054 -18.856 5.355 1.00 0.00 C ATOM 534 CE2 PHE A 37 0.714 -17.258 4.905 1.00 0.00 C ATOM 535 CZ PHE A 37 -0.541 -17.796 4.596 1.00 0.00 C ATOM 0 H PHE A 37 0.230 -21.360 8.070 1.00 0.00 H new ATOM 0 HA PHE A 37 2.819 -20.819 6.674 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.104 -19.408 8.792 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.574 -18.735 8.116 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.712 -20.192 7.010 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.427 -17.366 6.206 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.021 -19.272 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.109 -16.440 4.321 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.113 -17.394 3.773 1.00 0.00 H new ATOM 545 N LEU A 38 4.392 -21.427 8.530 1.00 0.00 N ATOM 546 CA LEU A 38 5.272 -21.902 9.633 1.00 0.00 C ATOM 547 C LEU A 38 5.967 -20.706 10.272 1.00 0.00 C ATOM 548 O LEU A 38 6.539 -19.880 9.594 1.00 0.00 O ATOM 549 CB LEU A 38 6.292 -22.834 8.976 1.00 0.00 C ATOM 550 CG LEU A 38 5.575 -24.076 8.443 1.00 0.00 C ATOM 551 CD1 LEU A 38 6.604 -25.058 7.879 1.00 0.00 C ATOM 552 CD2 LEU A 38 4.806 -24.745 9.583 1.00 0.00 C ATOM 0 H LEU A 38 4.863 -21.227 7.647 1.00 0.00 H new ATOM 0 HA LEU A 38 4.717 -22.418 10.416 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.802 -22.318 8.163 1.00 0.00 H new ATOM 0 HB3 LEU A 38 7.055 -23.123 9.698 1.00 0.00 H new ATOM 0 HG LEU A 38 4.881 -23.785 7.654 1.00 0.00 H new ATOM 0 HD11 LEU A 38 6.093 -25.943 7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 38 7.155 -24.582 7.068 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.298 -25.350 8.667 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.294 -25.630 9.206 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.502 -25.036 10.370 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.073 -24.046 9.987 1.00 0.00 H new ATOM 564 N THR A 39 5.906 -20.600 11.571 1.00 0.00 N ATOM 565 CA THR A 39 6.547 -19.444 12.257 1.00 0.00 C ATOM 566 C THR A 39 7.992 -19.774 12.624 1.00 0.00 C ATOM 567 O THR A 39 8.324 -20.899 12.938 1.00 0.00 O ATOM 568 CB THR A 39 5.716 -19.222 13.522 1.00 0.00 C ATOM 569 OG1 THR A 39 6.055 -20.210 14.486 1.00 0.00 O ATOM 570 CG2 THR A 39 4.227 -19.326 13.191 1.00 0.00 C ATOM 0 H THR A 39 5.439 -21.265 12.187 1.00 0.00 H new ATOM 0 HA THR A 39 6.576 -18.558 11.623 1.00 0.00 H new ATOM 0 HB THR A 39 5.926 -18.230 13.921 1.00 0.00 H new ATOM 0 HG1 THR A 39 6.356 -19.773 15.310 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.641 -19.167 14.096 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.965 -18.569 12.451 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.012 -20.316 12.789 1.00 0.00 H new ATOM 578 N LYS A 40 8.852 -18.797 12.590 1.00 0.00 N ATOM 579 CA LYS A 40 10.277 -19.048 12.944 1.00 0.00 C ATOM 580 C LYS A 40 10.385 -19.435 14.422 1.00 0.00 C ATOM 581 O LYS A 40 11.298 -20.125 14.828 1.00 0.00 O ATOM 582 CB LYS A 40 10.991 -17.723 12.680 1.00 0.00 C ATOM 583 CG LYS A 40 12.446 -17.828 13.139 1.00 0.00 C ATOM 584 CD LYS A 40 12.780 -16.648 14.053 1.00 0.00 C ATOM 585 CE LYS A 40 14.276 -16.658 14.373 1.00 0.00 C ATOM 586 NZ LYS A 40 14.353 -16.949 15.832 1.00 0.00 N ATOM 0 H LYS A 40 8.631 -17.835 12.333 1.00 0.00 H new ATOM 0 HA LYS A 40 10.713 -19.863 12.367 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.950 -17.481 11.618 1.00 0.00 H new ATOM 0 HB3 LYS A 40 10.488 -16.915 13.211 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.604 -18.768 13.668 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.111 -17.832 12.276 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.507 -15.710 13.569 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.200 -16.712 14.974 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.800 -17.416 13.791 1.00 0.00 H new ATOM 0 HE3 LYS A 40 14.737 -15.699 14.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 15.349 -16.973 16.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.851 -16.207 16.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.912 -17.871 16.026 1.00 0.00 H new ATOM 600 N LYS A 41 9.454 -18.995 15.227 1.00 0.00 N ATOM 601 CA LYS A 41 9.498 -19.336 16.679 1.00 0.00 C ATOM 602 C LYS A 41 9.189 -20.820 16.883 1.00 0.00 C ATOM 603 O LYS A 41 9.357 -21.360 17.958 1.00 0.00 O ATOM 604 CB LYS A 41 8.416 -18.466 17.323 1.00 0.00 C ATOM 605 CG LYS A 41 9.014 -17.700 18.505 1.00 0.00 C ATOM 606 CD LYS A 41 7.894 -16.996 19.275 1.00 0.00 C ATOM 607 CE LYS A 41 8.490 -15.875 20.130 1.00 0.00 C ATOM 608 NZ LYS A 41 7.479 -15.629 21.197 1.00 0.00 N ATOM 0 H LYS A 41 8.665 -18.414 14.942 1.00 0.00 H new ATOM 0 HA LYS A 41 10.479 -19.155 17.117 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.012 -17.768 16.590 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.587 -19.088 17.661 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.548 -18.385 19.164 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.740 -16.969 18.149 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.161 -16.587 18.579 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.368 -17.711 19.908 1.00 0.00 H new ATOM 0 HE2 LYS A 41 9.450 -16.170 20.555 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.666 -14.977 19.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.815 -14.872 21.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.578 -15.344 20.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.337 -16.499 21.748 1.00 0.00 H new ATOM 622 N GLY A 42 8.743 -21.480 15.855 1.00 0.00 N ATOM 623 CA GLY A 42 8.425 -22.931 15.974 1.00 0.00 C ATOM 624 C GLY A 42 6.917 -23.122 16.169 1.00 0.00 C ATOM 625 O GLY A 42 6.475 -23.630 17.180 1.00 0.00 O ATOM 0 H GLY A 42 8.583 -21.077 14.932 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.754 -23.459 15.079 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.967 -23.363 16.816 1.00 0.00 H new ATOM 629 N ARG A 43 6.126 -22.723 15.210 1.00 0.00 N ATOM 630 CA ARG A 43 4.650 -22.890 15.347 1.00 0.00 C ATOM 631 C ARG A 43 4.011 -23.081 13.967 1.00 0.00 C ATOM 632 O ARG A 43 4.685 -23.074 12.956 1.00 0.00 O ATOM 633 CB ARG A 43 4.162 -21.591 15.990 1.00 0.00 C ATOM 634 CG ARG A 43 3.223 -21.920 17.152 1.00 0.00 C ATOM 635 CD ARG A 43 3.969 -22.760 18.189 1.00 0.00 C ATOM 636 NE ARG A 43 3.294 -22.459 19.482 1.00 0.00 N ATOM 637 CZ ARG A 43 2.186 -23.070 19.797 1.00 0.00 C ATOM 638 NH1 ARG A 43 2.048 -24.342 19.540 1.00 0.00 N ATOM 639 NH2 ARG A 43 1.214 -22.411 20.369 1.00 0.00 N ATOM 0 H ARG A 43 6.436 -22.290 14.340 1.00 0.00 H new ATOM 0 HA ARG A 43 4.386 -23.763 15.944 1.00 0.00 H new ATOM 0 HB2 ARG A 43 5.011 -21.008 16.348 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.644 -20.979 15.252 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.857 -21.001 17.609 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.352 -22.464 16.787 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.913 -23.822 17.952 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.026 -22.497 18.224 1.00 0.00 H new ATOM 0 HE ARG A 43 3.699 -21.775 20.121 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.806 -24.857 19.093 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.182 -24.821 19.786 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.321 -21.417 20.570 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.348 -22.891 20.615 1.00 0.00 H new ATOM 653 N GLN A 44 2.716 -23.248 13.916 1.00 0.00 N ATOM 654 CA GLN A 44 2.044 -23.436 12.597 1.00 0.00 C ATOM 655 C GLN A 44 0.662 -22.782 12.604 1.00 0.00 C ATOM 656 O GLN A 44 -0.027 -22.764 13.604 1.00 0.00 O ATOM 657 CB GLN A 44 1.912 -24.950 12.423 1.00 0.00 C ATOM 658 CG GLN A 44 1.232 -25.552 13.653 1.00 0.00 C ATOM 659 CD GLN A 44 1.009 -27.050 13.432 1.00 0.00 C ATOM 660 OE1 GLN A 44 1.604 -27.870 14.101 1.00 0.00 O ATOM 661 NE2 GLN A 44 0.169 -27.444 12.513 1.00 0.00 N ATOM 0 H GLN A 44 2.097 -23.262 14.727 1.00 0.00 H new ATOM 0 HA GLN A 44 2.610 -22.979 11.785 1.00 0.00 H new ATOM 0 HB2 GLN A 44 1.331 -25.174 11.528 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.896 -25.397 12.284 1.00 0.00 H new ATOM 0 HG2 GLN A 44 1.849 -25.392 14.537 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.279 -25.055 13.835 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.331 -26.756 11.951 1.00 0.00 H new ATOM 0 HE22 GLN A 44 0.013 -28.440 12.358 1.00 0.00 H new ATOM 670 N VAL A 45 0.253 -22.249 11.488 1.00 0.00 N ATOM 671 CA VAL A 45 -1.083 -21.596 11.410 1.00 0.00 C ATOM 672 C VAL A 45 -1.894 -22.222 10.277 1.00 0.00 C ATOM 673 O VAL A 45 -1.354 -22.592 9.257 1.00 0.00 O ATOM 674 CB VAL A 45 -0.788 -20.132 11.100 1.00 0.00 C ATOM 675 CG1 VAL A 45 -2.082 -19.424 10.699 1.00 0.00 C ATOM 676 CG2 VAL A 45 -0.194 -19.457 12.337 1.00 0.00 C ATOM 0 H VAL A 45 0.790 -22.237 10.621 1.00 0.00 H new ATOM 0 HA VAL A 45 -1.659 -21.711 12.328 1.00 0.00 H new ATOM 0 HB VAL A 45 -0.074 -20.071 10.278 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.871 -18.378 10.478 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.501 -19.905 9.815 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.798 -19.484 11.518 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.017 -18.411 12.115 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.905 -19.517 13.161 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.730 -19.961 12.618 1.00 0.00 H new ATOM 686 N CYS A 46 -3.181 -22.339 10.437 1.00 0.00 N ATOM 687 CA CYS A 46 -4.002 -22.938 9.347 1.00 0.00 C ATOM 688 C CYS A 46 -4.763 -21.839 8.606 1.00 0.00 C ATOM 689 O CYS A 46 -5.454 -21.043 9.205 1.00 0.00 O ATOM 690 CB CYS A 46 -4.975 -23.891 10.048 1.00 0.00 C ATOM 691 SG CYS A 46 -4.491 -25.606 9.725 1.00 0.00 S ATOM 0 H CYS A 46 -3.698 -22.049 11.267 1.00 0.00 H new ATOM 0 HA CYS A 46 -3.392 -23.460 8.610 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.977 -23.700 11.121 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.990 -23.716 9.692 1.00 0.00 H new ATOM 696 N ALA A 47 -4.641 -21.783 7.308 1.00 0.00 N ATOM 697 CA ALA A 47 -5.362 -20.725 6.546 1.00 0.00 C ATOM 698 C ALA A 47 -6.094 -21.332 5.350 1.00 0.00 C ATOM 699 O ALA A 47 -5.726 -22.374 4.845 1.00 0.00 O ATOM 700 CB ALA A 47 -4.274 -19.767 6.069 1.00 0.00 C ATOM 0 H ALA A 47 -4.077 -22.420 6.745 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.113 -20.223 7.157 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -4.727 -18.957 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.750 -19.354 6.931 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -3.567 -20.305 5.437 1.00 0.00 H new ATOM 706 N LYS A 48 -7.127 -20.683 4.888 1.00 0.00 N ATOM 707 CA LYS A 48 -7.882 -21.216 3.720 1.00 0.00 C ATOM 708 C LYS A 48 -7.063 -21.031 2.439 1.00 0.00 C ATOM 709 O LYS A 48 -5.963 -20.514 2.474 1.00 0.00 O ATOM 710 CB LYS A 48 -9.163 -20.383 3.666 1.00 0.00 C ATOM 711 CG LYS A 48 -10.363 -21.277 3.983 1.00 0.00 C ATOM 712 CD LYS A 48 -11.576 -20.811 3.175 1.00 0.00 C ATOM 713 CE LYS A 48 -12.804 -20.755 4.088 1.00 0.00 C ATOM 714 NZ LYS A 48 -13.966 -20.670 3.159 1.00 0.00 N ATOM 0 H LYS A 48 -7.481 -19.806 5.270 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.094 -22.281 3.811 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.107 -19.563 4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.279 -19.937 2.678 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -10.130 -22.314 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.587 -21.239 5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.384 -19.828 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.757 -21.493 2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.867 -21.640 4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.764 -19.891 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -14.848 -20.628 3.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.881 -19.814 2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.981 -21.509 2.544 1.00 0.00 H new ATOM 728 N PRO A 49 -7.630 -21.466 1.347 1.00 0.00 N ATOM 729 CA PRO A 49 -6.945 -21.352 0.035 1.00 0.00 C ATOM 730 C PRO A 49 -6.914 -19.895 -0.436 1.00 0.00 C ATOM 731 O PRO A 49 -5.981 -19.464 -1.084 1.00 0.00 O ATOM 732 CB PRO A 49 -7.807 -22.203 -0.893 1.00 0.00 C ATOM 733 CG PRO A 49 -9.161 -22.217 -0.257 1.00 0.00 C ATOM 734 CD PRO A 49 -8.949 -22.098 1.229 1.00 0.00 C ATOM 0 HA PRO A 49 -5.906 -21.679 0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.846 -21.778 -1.896 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.406 -23.212 -0.990 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -9.770 -21.392 -0.627 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -9.691 -23.138 -0.499 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -9.726 -21.492 1.696 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -8.970 -23.073 1.715 1.00 0.00 H new ATOM 742 N SER A 50 -7.927 -19.134 -0.123 1.00 0.00 N ATOM 743 CA SER A 50 -7.949 -17.709 -0.564 1.00 0.00 C ATOM 744 C SER A 50 -8.385 -16.796 0.587 1.00 0.00 C ATOM 745 O SER A 50 -9.046 -15.798 0.381 1.00 0.00 O ATOM 746 CB SER A 50 -8.973 -17.666 -1.697 1.00 0.00 C ATOM 747 OG SER A 50 -8.449 -18.338 -2.834 1.00 0.00 O ATOM 0 H SER A 50 -8.738 -19.435 0.417 1.00 0.00 H new ATOM 0 HA SER A 50 -6.966 -17.363 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 50 -9.903 -18.137 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 50 -9.209 -16.632 -1.949 1.00 0.00 H new ATOM 0 HG SER A 50 -9.106 -18.312 -3.561 1.00 0.00 H new ATOM 753 N GLY A 51 -8.020 -17.125 1.795 1.00 0.00 N ATOM 754 CA GLY A 51 -8.417 -16.268 2.948 1.00 0.00 C ATOM 755 C GLY A 51 -8.019 -14.817 2.663 1.00 0.00 C ATOM 756 O GLY A 51 -7.016 -14.564 2.026 1.00 0.00 O ATOM 0 H GLY A 51 -7.466 -17.947 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -9.492 -16.336 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.932 -16.618 3.859 1.00 0.00 H new ATOM 760 N PRO A 52 -8.822 -13.911 3.150 1.00 0.00 N ATOM 761 CA PRO A 52 -8.554 -12.465 2.945 1.00 0.00 C ATOM 762 C PRO A 52 -7.317 -12.037 3.736 1.00 0.00 C ATOM 763 O PRO A 52 -7.413 -11.517 4.829 1.00 0.00 O ATOM 764 CB PRO A 52 -9.811 -11.786 3.481 1.00 0.00 C ATOM 765 CG PRO A 52 -10.387 -12.766 4.455 1.00 0.00 C ATOM 766 CD PRO A 52 -10.041 -14.138 3.936 1.00 0.00 C ATOM 0 HA PRO A 52 -8.352 -12.208 1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.573 -10.839 3.966 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.515 -11.565 2.678 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.973 -12.612 5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -11.467 -12.643 4.537 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.868 -14.843 4.749 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.843 -14.549 3.323 1.00 0.00 H new ATOM 774 N GLY A 53 -6.154 -12.258 3.189 1.00 0.00 N ATOM 775 CA GLY A 53 -4.908 -11.871 3.903 1.00 0.00 C ATOM 776 C GLY A 53 -3.925 -13.043 3.872 1.00 0.00 C ATOM 777 O GLY A 53 -2.729 -12.861 3.960 1.00 0.00 O ATOM 0 H GLY A 53 -6.014 -12.691 2.276 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.462 -10.995 3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.135 -11.599 4.934 1.00 0.00 H new ATOM 781 N VAL A 54 -4.423 -14.245 3.749 1.00 0.00 N ATOM 782 CA VAL A 54 -3.516 -15.432 3.707 1.00 0.00 C ATOM 783 C VAL A 54 -2.637 -15.385 2.457 1.00 0.00 C ATOM 784 O VAL A 54 -1.448 -15.632 2.515 1.00 0.00 O ATOM 785 CB VAL A 54 -4.449 -16.642 3.665 1.00 0.00 C ATOM 786 CG1 VAL A 54 -3.664 -17.880 3.227 1.00 0.00 C ATOM 787 CG2 VAL A 54 -5.039 -16.878 5.057 1.00 0.00 C ATOM 0 H VAL A 54 -5.418 -14.457 3.676 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.843 -15.467 4.563 1.00 0.00 H new ATOM 0 HB VAL A 54 -5.254 -16.455 2.955 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.331 -18.742 3.198 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.244 -17.712 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -2.858 -18.069 3.936 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.705 -17.741 5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -4.233 -17.065 5.767 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.600 -15.997 5.369 1.00 0.00 H new ATOM 797 N GLN A 55 -3.207 -15.069 1.330 1.00 0.00 N ATOM 798 CA GLN A 55 -2.392 -15.008 0.086 1.00 0.00 C ATOM 799 C GLN A 55 -1.399 -13.856 0.196 1.00 0.00 C ATOM 800 O GLN A 55 -0.240 -13.986 -0.151 1.00 0.00 O ATOM 801 CB GLN A 55 -3.395 -14.761 -1.042 1.00 0.00 C ATOM 802 CG GLN A 55 -2.701 -14.959 -2.391 1.00 0.00 C ATOM 803 CD GLN A 55 -2.958 -16.381 -2.892 1.00 0.00 C ATOM 804 OE1 GLN A 55 -4.084 -16.839 -2.908 1.00 0.00 O ATOM 805 NE2 GLN A 55 -1.954 -17.106 -3.305 1.00 0.00 N ATOM 0 H GLN A 55 -4.197 -14.851 1.216 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.819 -15.918 -0.091 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.238 -15.446 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.796 -13.750 -0.972 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.075 -14.234 -3.114 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -1.630 -14.786 -2.290 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.009 -16.723 -3.292 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.115 -18.056 -3.641 1.00 0.00 H new ATOM 814 N ASP A 56 -1.833 -12.736 0.701 1.00 0.00 N ATOM 815 CA ASP A 56 -0.897 -11.594 0.859 1.00 0.00 C ATOM 816 C ASP A 56 0.158 -11.967 1.898 1.00 0.00 C ATOM 817 O ASP A 56 1.270 -11.479 1.877 1.00 0.00 O ATOM 818 CB ASP A 56 -1.759 -10.430 1.351 1.00 0.00 C ATOM 819 CG ASP A 56 -0.903 -9.165 1.439 1.00 0.00 C ATOM 820 OD1 ASP A 56 0.204 -9.256 1.945 1.00 0.00 O ATOM 821 OD2 ASP A 56 -1.368 -8.128 0.998 1.00 0.00 O ATOM 0 H ASP A 56 -2.790 -12.564 1.009 1.00 0.00 H new ATOM 0 HA ASP A 56 -0.379 -11.334 -0.064 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.595 -10.270 0.671 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -2.183 -10.664 2.328 1.00 0.00 H new ATOM 826 N CYS A 57 -0.184 -12.849 2.800 1.00 0.00 N ATOM 827 CA CYS A 57 0.798 -13.280 3.831 1.00 0.00 C ATOM 828 C CYS A 57 1.906 -14.089 3.163 1.00 0.00 C ATOM 829 O CYS A 57 3.070 -13.965 3.489 1.00 0.00 O ATOM 830 CB CYS A 57 -0.005 -14.147 4.801 1.00 0.00 C ATOM 831 SG CYS A 57 0.935 -14.360 6.320 1.00 0.00 S ATOM 0 H CYS A 57 -1.102 -13.288 2.865 1.00 0.00 H new ATOM 0 HA CYS A 57 1.273 -12.444 4.345 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.966 -13.679 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -0.217 -15.117 4.351 1.00 0.00 H new ATOM 836 N MET A 58 1.547 -14.912 2.218 1.00 0.00 N ATOM 837 CA MET A 58 2.569 -15.728 1.508 1.00 0.00 C ATOM 838 C MET A 58 3.495 -14.806 0.717 1.00 0.00 C ATOM 839 O MET A 58 4.684 -15.036 0.620 1.00 0.00 O ATOM 840 CB MET A 58 1.770 -16.620 0.561 1.00 0.00 C ATOM 841 CG MET A 58 0.572 -17.218 1.302 1.00 0.00 C ATOM 842 SD MET A 58 0.514 -19.003 1.015 1.00 0.00 S ATOM 843 CE MET A 58 -0.313 -18.945 -0.592 1.00 0.00 C ATOM 0 H MET A 58 0.586 -15.055 1.906 1.00 0.00 H new ATOM 0 HA MET A 58 3.190 -16.312 2.188 1.00 0.00 H new ATOM 0 HB2 MET A 58 1.427 -16.041 -0.297 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.405 -17.417 0.174 1.00 0.00 H new ATOM 0 HG2 MET A 58 0.652 -17.013 2.370 1.00 0.00 H new ATOM 0 HG3 MET A 58 -0.352 -16.753 0.957 1.00 0.00 H new ATOM 0 HE1 MET A 58 -0.454 -19.959 -0.966 1.00 0.00 H new ATOM 0 HE2 MET A 58 -1.283 -18.460 -0.485 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.299 -18.381 -1.296 1.00 0.00 H new ATOM 853 N LYS A 59 2.961 -13.751 0.161 1.00 0.00 N ATOM 854 CA LYS A 59 3.819 -12.808 -0.607 1.00 0.00 C ATOM 855 C LYS A 59 4.800 -12.141 0.355 1.00 0.00 C ATOM 856 O LYS A 59 5.996 -12.136 0.139 1.00 0.00 O ATOM 857 CB LYS A 59 2.854 -11.778 -1.194 1.00 0.00 C ATOM 858 CG LYS A 59 3.056 -11.692 -2.707 1.00 0.00 C ATOM 859 CD LYS A 59 1.954 -12.483 -3.413 1.00 0.00 C ATOM 860 CE LYS A 59 0.679 -11.637 -3.472 1.00 0.00 C ATOM 861 NZ LYS A 59 1.009 -10.490 -4.369 1.00 0.00 N ATOM 0 H LYS A 59 1.972 -13.504 0.206 1.00 0.00 H new ATOM 0 HA LYS A 59 4.399 -13.298 -1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.825 -12.059 -0.969 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.025 -10.803 -0.738 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.035 -10.651 -3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.034 -12.089 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.272 -12.752 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.761 -13.414 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -0.158 -12.214 -3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.391 -11.290 -2.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.168 -10.228 -4.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.313 -9.677 -3.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.776 -10.764 -5.015 1.00 0.00 H new ATOM 875 N LYS A 60 4.299 -11.598 1.428 1.00 0.00 N ATOM 876 CA LYS A 60 5.193 -10.952 2.425 1.00 0.00 C ATOM 877 C LYS A 60 6.039 -12.025 3.114 1.00 0.00 C ATOM 878 O LYS A 60 7.026 -11.736 3.760 1.00 0.00 O ATOM 879 CB LYS A 60 4.254 -10.280 3.426 1.00 0.00 C ATOM 880 CG LYS A 60 3.840 -8.905 2.899 1.00 0.00 C ATOM 881 CD LYS A 60 5.002 -7.923 3.066 1.00 0.00 C ATOM 882 CE LYS A 60 4.499 -6.496 2.840 1.00 0.00 C ATOM 883 NZ LYS A 60 5.071 -6.094 1.524 1.00 0.00 N ATOM 0 H LYS A 60 3.305 -11.574 1.657 1.00 0.00 H new ATOM 0 HA LYS A 60 5.878 -10.233 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.372 -10.900 3.585 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.749 -10.176 4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.558 -8.976 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 60 2.965 -8.545 3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.430 -8.016 4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.795 -8.157 2.356 1.00 0.00 H new ATOM 0 HE2 LYS A 60 3.410 -6.458 2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 60 4.831 -5.829 3.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.771 -5.124 1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.109 -6.134 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.732 -6.743 0.785 1.00 0.00 H new ATOM 897 N LEU A 61 5.654 -13.270 2.976 1.00 0.00 N ATOM 898 CA LEU A 61 6.433 -14.367 3.618 1.00 0.00 C ATOM 899 C LEU A 61 7.738 -14.607 2.854 1.00 0.00 C ATOM 900 O LEU A 61 8.527 -15.461 3.205 1.00 0.00 O ATOM 901 CB LEU A 61 5.526 -15.595 3.537 1.00 0.00 C ATOM 902 CG LEU A 61 5.083 -16.001 4.947 1.00 0.00 C ATOM 903 CD1 LEU A 61 6.255 -16.657 5.679 1.00 0.00 C ATOM 904 CD2 LEU A 61 4.625 -14.762 5.721 1.00 0.00 C ATOM 0 H LEU A 61 4.835 -13.571 2.447 1.00 0.00 H new ATOM 0 HA LEU A 61 6.709 -14.132 4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.655 -15.376 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.055 -16.420 3.060 1.00 0.00 H new ATOM 0 HG LEU A 61 4.256 -16.707 4.877 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.941 -16.946 6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.577 -17.542 5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.083 -15.951 5.747 1.00 0.00 H new ATOM 0 HD21 LEU A 61 4.311 -15.054 6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.449 -14.052 5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 61 3.789 -14.296 5.200 1.00 0.00 H new ATOM 916 N LYS A 62 7.970 -13.857 1.809 1.00 0.00 N ATOM 917 CA LYS A 62 9.223 -14.037 1.021 1.00 0.00 C ATOM 918 C LYS A 62 10.215 -12.919 1.350 1.00 0.00 C ATOM 919 O LYS A 62 10.166 -11.853 0.769 1.00 0.00 O ATOM 920 CB LYS A 62 8.786 -13.950 -0.443 1.00 0.00 C ATOM 921 CG LYS A 62 8.365 -15.335 -0.934 1.00 0.00 C ATOM 922 CD LYS A 62 7.398 -15.186 -2.111 1.00 0.00 C ATOM 923 CE LYS A 62 8.011 -15.826 -3.359 1.00 0.00 C ATOM 924 NZ LYS A 62 8.727 -14.714 -4.047 1.00 0.00 N ATOM 0 H LYS A 62 7.345 -13.127 1.467 1.00 0.00 H new ATOM 0 HA LYS A 62 9.720 -14.981 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 62 7.957 -13.249 -0.545 1.00 0.00 H new ATOM 0 HB3 LYS A 62 9.603 -13.569 -1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 62 9.242 -15.906 -1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 62 7.889 -15.890 -0.126 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.446 -15.662 -1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 62 7.191 -14.132 -2.294 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.695 -16.632 -3.094 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.242 -16.258 -4.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 9.175 -15.073 -4.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 8.049 -13.964 -4.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 9.457 -14.328 -3.415 1.00 0.00 H new ATOM 938 N PRO A 63 11.086 -13.203 2.279 1.00 0.00 N ATOM 939 CA PRO A 63 12.107 -12.212 2.700 1.00 0.00 C ATOM 940 C PRO A 63 13.160 -12.026 1.606 1.00 0.00 C ATOM 941 O PRO A 63 14.015 -12.866 1.404 1.00 0.00 O ATOM 942 CB PRO A 63 12.722 -12.839 3.947 1.00 0.00 C ATOM 943 CG PRO A 63 12.486 -14.309 3.793 1.00 0.00 C ATOM 944 CD PRO A 63 11.203 -14.465 3.019 1.00 0.00 C ATOM 0 HA PRO A 63 11.690 -11.223 2.887 1.00 0.00 H new ATOM 0 HB2 PRO A 63 13.786 -12.615 4.018 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.254 -12.456 4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 63 13.315 -14.781 3.266 1.00 0.00 H new ATOM 0 HG3 PRO A 63 12.411 -14.793 4.767 1.00 0.00 H new ATOM 0 HD2 PRO A 63 11.243 -15.321 2.346 1.00 0.00 H new ATOM 0 HD3 PRO A 63 10.352 -14.621 3.682 1.00 0.00 H new ATOM 952 N TYR A 64 13.108 -10.930 0.900 1.00 0.00 N ATOM 953 CA TYR A 64 14.108 -10.688 -0.179 1.00 0.00 C ATOM 954 C TYR A 64 15.023 -9.522 0.204 1.00 0.00 C ATOM 955 O TYR A 64 15.761 -9.005 -0.612 1.00 0.00 O ATOM 956 CB TYR A 64 13.280 -10.340 -1.416 1.00 0.00 C ATOM 957 CG TYR A 64 13.323 -11.494 -2.387 1.00 0.00 C ATOM 958 CD1 TYR A 64 14.360 -11.584 -3.323 1.00 0.00 C ATOM 959 CD2 TYR A 64 12.325 -12.475 -2.352 1.00 0.00 C ATOM 960 CE1 TYR A 64 14.400 -12.655 -4.224 1.00 0.00 C ATOM 961 CE2 TYR A 64 12.365 -13.546 -3.253 1.00 0.00 C ATOM 962 CZ TYR A 64 13.402 -13.636 -4.189 1.00 0.00 C ATOM 963 OH TYR A 64 13.441 -14.692 -5.077 1.00 0.00 O ATOM 0 H TYR A 64 12.416 -10.191 1.024 1.00 0.00 H new ATOM 0 HA TYR A 64 14.750 -11.552 -0.351 1.00 0.00 H new ATOM 0 HB2 TYR A 64 12.250 -10.129 -1.130 1.00 0.00 H new ATOM 0 HB3 TYR A 64 13.671 -9.438 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 64 15.130 -10.827 -3.350 1.00 0.00 H new ATOM 0 HD2 TYR A 64 11.525 -12.406 -1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 64 15.200 -12.724 -4.946 1.00 0.00 H new ATOM 0 HE2 TYR A 64 11.595 -14.303 -3.226 1.00 0.00 H new ATOM 0 HH TYR A 64 12.675 -15.282 -4.917 1.00 0.00 H new ATOM 973 N SER A 65 14.979 -9.104 1.440 1.00 0.00 N ATOM 974 CA SER A 65 15.845 -7.973 1.878 1.00 0.00 C ATOM 975 C SER A 65 16.084 -8.047 3.389 1.00 0.00 C ATOM 976 O SER A 65 15.204 -7.773 4.180 1.00 0.00 O ATOM 977 CB SER A 65 15.059 -6.711 1.521 1.00 0.00 C ATOM 978 OG SER A 65 14.557 -6.825 0.197 1.00 0.00 O ATOM 0 H SER A 65 14.380 -9.498 2.166 1.00 0.00 H new ATOM 0 HA SER A 65 16.824 -7.992 1.399 1.00 0.00 H new ATOM 0 HB2 SER A 65 14.237 -6.571 2.222 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.701 -5.834 1.604 1.00 0.00 H new ATOM 0 HG SER A 65 15.183 -7.347 -0.347 1.00 0.00 H new ATOM 984 N ILE A 66 17.267 -8.419 3.795 1.00 0.00 N ATOM 985 CA ILE A 66 17.559 -8.512 5.255 1.00 0.00 C ATOM 986 C ILE A 66 19.033 -8.195 5.519 1.00 0.00 C ATOM 987 O ILE A 66 19.720 -7.836 4.577 1.00 0.00 O ATOM 988 CB ILE A 66 17.245 -9.961 5.630 1.00 0.00 C ATOM 989 CG1 ILE A 66 17.707 -10.229 7.063 1.00 0.00 C ATOM 990 CG2 ILE A 66 17.976 -10.906 4.674 1.00 0.00 C ATOM 991 CD1 ILE A 66 16.765 -11.239 7.722 1.00 0.00 C ATOM 992 OXT ILE A 66 19.449 -8.317 6.659 1.00 0.00 O ATOM 0 H ILE A 66 18.044 -8.662 3.180 1.00 0.00 H new ATOM 0 HA ILE A 66 16.972 -7.804 5.841 1.00 0.00 H new ATOM 0 HB ILE A 66 16.171 -10.130 5.557 1.00 0.00 H new ATOM 0 HG12 ILE A 66 18.727 -10.614 7.062 1.00 0.00 H new ATOM 0 HG13 ILE A 66 17.718 -9.300 7.633 1.00 0.00 H new ATOM 0 HG21 ILE A 66 17.752 -11.939 4.941 1.00 0.00 H new ATOM 0 HG22 ILE A 66 17.647 -10.716 3.652 1.00 0.00 H new ATOM 0 HG23 ILE A 66 19.050 -10.737 4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 66 17.094 -11.430 8.743 1.00 0.00 H new ATOM 0 HD12 ILE A 66 15.752 -10.836 7.736 1.00 0.00 H new ATOM 0 HD13 ILE A 66 16.777 -12.171 7.156 1.00 0.00 H new TER 1004 ILE A 66