USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot 180:sc= -1.47 USER MOD Set 1.2: A 21 GLN : amide:sc= -1.71 X(o=-3.2,f=-3.7) USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0 (180deg=-0.0476) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -7:sc= -0.313 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.162 USER MOD Single : A 17 TYR OH : rot -125:sc= 0.105 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00813) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.689 X(o=-0.69,f=-1) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.283 USER MOD Single : A 35 MET CE :methyl 168:sc= 0 (180deg=-0.148) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc=-0.00941 (180deg=-0.00941) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.613 16.107 -5.292 1.00 0.00 N ATOM 2 CA ASP A 1 -9.382 16.178 -4.462 1.00 0.00 C ATOM 3 C ASP A 1 -8.371 15.115 -4.881 1.00 0.00 C ATOM 4 O ASP A 1 -7.174 15.385 -4.973 1.00 0.00 O ATOM 5 CB ASP A 1 -9.771 15.987 -2.994 1.00 0.00 C ATOM 6 CG ASP A 1 -10.554 17.164 -2.447 1.00 0.00 C ATOM 7 OD1 ASP A 1 -11.772 17.242 -2.713 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.950 18.009 -1.753 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.239 16.903 -5.054 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.356 16.157 -6.299 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.107 15.211 -5.105 1.00 0.00 H new ATOM 0 HA ASP A 1 -8.912 17.151 -4.603 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.366 15.080 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.870 15.845 -2.398 1.00 0.00 H new ATOM 15 N ARG A 2 -8.863 13.905 -5.133 1.00 0.00 N ATOM 16 CA ARG A 2 -8.005 12.799 -5.540 1.00 0.00 C ATOM 17 C ARG A 2 -7.025 12.437 -4.433 1.00 0.00 C ATOM 18 O ARG A 2 -6.083 13.177 -4.153 1.00 0.00 O ATOM 19 CB ARG A 2 -7.245 13.152 -6.819 1.00 0.00 C ATOM 20 CG ARG A 2 -6.350 12.031 -7.322 1.00 0.00 C ATOM 21 CD ARG A 2 -7.159 10.926 -7.981 1.00 0.00 C ATOM 22 NE ARG A 2 -7.372 9.793 -7.082 1.00 0.00 N ATOM 23 CZ ARG A 2 -7.851 8.614 -7.474 1.00 0.00 C ATOM 24 NH1 ARG A 2 -8.166 8.408 -8.747 1.00 0.00 N ATOM 25 NH2 ARG A 2 -8.014 7.639 -6.591 1.00 0.00 N ATOM 0 H ARG A 2 -9.852 13.667 -5.062 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.640 11.935 -5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.962 13.411 -7.598 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.637 14.038 -6.638 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.630 12.431 -8.036 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.779 11.619 -6.490 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.123 11.323 -8.299 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.643 10.585 -8.878 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.140 9.913 -6.096 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.041 9.155 -9.430 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.533 7.503 -9.042 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.773 7.792 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.381 6.736 -6.891 1.00 0.00 H new ATOM 39 N ASP A 3 -7.257 11.290 -3.807 1.00 0.00 N ATOM 40 CA ASP A 3 -6.397 10.819 -2.726 1.00 0.00 C ATOM 41 C ASP A 3 -5.220 10.022 -3.280 1.00 0.00 C ATOM 42 O ASP A 3 -4.096 10.519 -3.340 1.00 0.00 O ATOM 43 CB ASP A 3 -7.186 9.962 -1.723 1.00 0.00 C ATOM 44 CG ASP A 3 -8.557 9.543 -2.226 1.00 0.00 C ATOM 45 OD1 ASP A 3 -9.403 10.432 -2.454 1.00 0.00 O ATOM 46 OD2 ASP A 3 -8.782 8.326 -2.391 1.00 0.00 O ATOM 0 H ASP A 3 -8.034 10.667 -4.029 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.014 11.696 -2.204 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -6.607 9.069 -1.486 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.304 10.521 -0.795 1.00 0.00 H new ATOM 51 N SER A 4 -5.487 8.784 -3.683 1.00 0.00 N ATOM 52 CA SER A 4 -4.447 7.919 -4.230 1.00 0.00 C ATOM 53 C SER A 4 -3.344 7.677 -3.205 1.00 0.00 C ATOM 54 O SER A 4 -2.496 8.540 -2.975 1.00 0.00 O ATOM 55 CB SER A 4 -3.855 8.539 -5.498 1.00 0.00 C ATOM 56 OG SER A 4 -3.590 7.547 -6.474 1.00 0.00 O ATOM 0 H SER A 4 -6.413 8.358 -3.641 1.00 0.00 H new ATOM 0 HA SER A 4 -4.901 6.960 -4.480 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.547 9.277 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.934 9.067 -5.252 1.00 0.00 H new ATOM 0 HG SER A 4 -3.214 7.968 -7.275 1.00 0.00 H new ATOM 62 N CYS A 5 -3.363 6.499 -2.590 1.00 0.00 N ATOM 63 CA CYS A 5 -2.364 6.144 -1.587 1.00 0.00 C ATOM 64 C CYS A 5 -0.971 6.032 -2.206 1.00 0.00 C ATOM 65 O CYS A 5 0.033 6.026 -1.493 1.00 0.00 O ATOM 66 CB CYS A 5 -2.741 4.824 -0.910 1.00 0.00 C ATOM 67 SG CYS A 5 -2.428 4.795 0.886 1.00 0.00 S ATOM 0 H CYS A 5 -4.058 5.774 -2.768 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.342 6.939 -0.841 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.798 4.626 -1.087 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.182 4.014 -1.379 1.00 0.00 H new ATOM 72 N VAL A 6 -0.915 5.944 -3.535 1.00 0.00 N ATOM 73 CA VAL A 6 0.359 5.833 -4.244 1.00 0.00 C ATOM 74 C VAL A 6 1.376 6.849 -3.734 1.00 0.00 C ATOM 75 O VAL A 6 2.581 6.600 -3.754 1.00 0.00 O ATOM 76 CB VAL A 6 0.179 6.028 -5.757 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.458 5.676 -6.499 1.00 0.00 C ATOM 78 CG2 VAL A 6 -0.990 5.201 -6.272 1.00 0.00 C ATOM 0 H VAL A 6 -1.735 5.947 -4.141 1.00 0.00 H new ATOM 0 HA VAL A 6 0.732 4.827 -4.052 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.043 7.079 -5.942 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.309 5.821 -7.569 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.267 6.320 -6.155 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.716 4.635 -6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.099 5.354 -7.346 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.804 4.145 -6.073 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.905 5.510 -5.767 1.00 0.00 H new ATOM 88 N ASP A 7 0.882 7.995 -3.275 1.00 0.00 N ATOM 89 CA ASP A 7 1.748 9.048 -2.759 1.00 0.00 C ATOM 90 C ASP A 7 1.334 9.450 -1.347 1.00 0.00 C ATOM 91 O ASP A 7 1.431 10.617 -0.968 1.00 0.00 O ATOM 92 CB ASP A 7 1.709 10.268 -3.683 1.00 0.00 C ATOM 93 CG ASP A 7 3.085 10.857 -3.920 1.00 0.00 C ATOM 94 OD1 ASP A 7 3.581 11.582 -3.031 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.667 10.595 -4.992 1.00 0.00 O ATOM 0 H ASP A 7 -0.113 8.217 -3.250 1.00 0.00 H new ATOM 0 HA ASP A 7 2.767 8.661 -2.723 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.269 9.983 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.061 11.029 -3.248 1.00 0.00 H new ATOM 100 N LYS A 8 0.872 8.474 -0.572 1.00 0.00 N ATOM 101 CA LYS A 8 0.442 8.725 0.799 1.00 0.00 C ATOM 102 C LYS A 8 1.113 7.756 1.767 1.00 0.00 C ATOM 103 O LYS A 8 1.817 8.170 2.688 1.00 0.00 O ATOM 104 CB LYS A 8 -1.079 8.600 0.908 1.00 0.00 C ATOM 105 CG LYS A 8 -1.675 9.408 2.050 1.00 0.00 C ATOM 106 CD LYS A 8 -1.891 10.859 1.651 1.00 0.00 C ATOM 107 CE LYS A 8 -3.271 11.073 1.049 1.00 0.00 C ATOM 108 NZ LYS A 8 -3.982 12.219 1.681 1.00 0.00 N ATOM 0 H LYS A 8 0.786 7.502 -0.870 1.00 0.00 H new ATOM 0 HA LYS A 8 0.738 9.740 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.530 8.924 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.340 7.550 1.041 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.625 8.967 2.352 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.013 9.362 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.771 11.499 2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.129 11.157 0.931 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.176 11.251 -0.022 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.864 10.167 1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.918 12.331 1.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.096 12.038 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.429 13.089 1.544 1.00 0.00 H new ATOM 122 N SER A 9 0.888 6.463 1.553 1.00 0.00 N ATOM 123 CA SER A 9 1.471 5.435 2.410 1.00 0.00 C ATOM 124 C SER A 9 2.743 4.865 1.792 1.00 0.00 C ATOM 125 O SER A 9 2.898 4.842 0.570 1.00 0.00 O ATOM 126 CB SER A 9 0.460 4.313 2.653 1.00 0.00 C ATOM 127 OG SER A 9 0.797 3.563 3.807 1.00 0.00 O ATOM 0 H SER A 9 0.308 6.103 0.796 1.00 0.00 H new ATOM 0 HA SER A 9 1.729 5.896 3.363 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.537 4.737 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.427 3.655 1.785 1.00 0.00 H new ATOM 0 HG SER A 9 1.674 3.849 4.139 1.00 0.00 H new ATOM 133 N ARG A 10 3.653 4.406 2.645 1.00 0.00 N ATOM 134 CA ARG A 10 4.914 3.837 2.190 1.00 0.00 C ATOM 135 C ARG A 10 4.765 2.349 1.891 1.00 0.00 C ATOM 136 O ARG A 10 3.791 1.717 2.299 1.00 0.00 O ATOM 137 CB ARG A 10 5.995 4.046 3.250 1.00 0.00 C ATOM 138 CG ARG A 10 7.376 3.616 2.793 1.00 0.00 C ATOM 139 CD ARG A 10 8.465 4.233 3.655 1.00 0.00 C ATOM 140 NE ARG A 10 9.685 4.486 2.895 1.00 0.00 N ATOM 141 CZ ARG A 10 9.854 5.531 2.089 1.00 0.00 C ATOM 142 NH1 ARG A 10 8.884 6.426 1.940 1.00 0.00 N ATOM 143 NH2 ARG A 10 10.995 5.683 1.430 1.00 0.00 N ATOM 0 H ARG A 10 3.539 4.418 3.659 1.00 0.00 H new ATOM 0 HA ARG A 10 5.205 4.346 1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.023 5.100 3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.727 3.488 4.147 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.451 2.529 2.832 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.524 3.908 1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.103 5.168 4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.688 3.567 4.489 1.00 0.00 H new ATOM 0 HE ARG A 10 10.454 3.822 2.987 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.005 6.314 2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.018 7.225 1.321 1.00 0.00 H new ATOM 0 HH21 ARG A 10 11.743 4.999 1.541 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.124 6.484 0.812 1.00 0.00 H new ATOM 157 N CYS A 11 5.740 1.796 1.178 1.00 0.00 N ATOM 158 CA CYS A 11 5.722 0.381 0.825 1.00 0.00 C ATOM 159 C CYS A 11 7.126 -0.215 0.904 1.00 0.00 C ATOM 160 O CYS A 11 8.107 0.506 1.093 1.00 0.00 O ATOM 161 CB CYS A 11 5.156 0.191 -0.584 1.00 0.00 C ATOM 162 SG CYS A 11 4.346 -1.414 -0.851 1.00 0.00 S ATOM 0 H CYS A 11 6.553 2.306 0.833 1.00 0.00 H new ATOM 0 HA CYS A 11 5.082 -0.138 1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.438 0.986 -0.785 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.965 0.302 -1.306 1.00 0.00 H new ATOM 167 N ALA A 12 7.215 -1.532 0.757 1.00 0.00 N ATOM 168 CA ALA A 12 8.496 -2.224 0.809 1.00 0.00 C ATOM 169 C ALA A 12 9.130 -2.304 -0.576 1.00 0.00 C ATOM 170 O ALA A 12 8.637 -1.701 -1.529 1.00 0.00 O ATOM 171 CB ALA A 12 8.312 -3.618 1.393 1.00 0.00 C ATOM 0 H ALA A 12 6.413 -2.142 0.601 1.00 0.00 H new ATOM 0 HA ALA A 12 9.168 -1.657 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.275 -4.128 1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.906 -3.539 2.402 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.623 -4.186 0.768 1.00 0.00 H new ATOM 177 N LYS A 13 10.228 -3.047 -0.682 1.00 0.00 N ATOM 178 CA LYS A 13 10.933 -3.197 -1.950 1.00 0.00 C ATOM 179 C LYS A 13 9.997 -3.692 -3.051 1.00 0.00 C ATOM 180 O LYS A 13 10.059 -3.221 -4.184 1.00 0.00 O ATOM 181 CB LYS A 13 12.113 -4.156 -1.789 1.00 0.00 C ATOM 182 CG LYS A 13 13.257 -3.880 -2.752 1.00 0.00 C ATOM 183 CD LYS A 13 14.468 -4.745 -2.441 1.00 0.00 C ATOM 184 CE LYS A 13 15.669 -4.341 -3.282 1.00 0.00 C ATOM 185 NZ LYS A 13 16.324 -3.111 -2.759 1.00 0.00 N ATOM 0 H LYS A 13 10.649 -3.555 0.096 1.00 0.00 H new ATOM 0 HA LYS A 13 11.308 -2.216 -2.243 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.486 -4.092 -0.767 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.763 -5.178 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.927 -4.068 -3.774 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.536 -2.828 -2.695 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.717 -4.658 -1.383 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.227 -5.792 -2.627 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.391 -5.157 -3.300 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.352 -4.174 -4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.138 -2.869 -3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 15.643 -2.325 -2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.650 -3.278 -1.786 1.00 0.00 H new ATOM 199 N TYR A 14 9.130 -4.641 -2.713 1.00 0.00 N ATOM 200 CA TYR A 14 8.182 -5.187 -3.680 1.00 0.00 C ATOM 201 C TYR A 14 7.447 -6.391 -3.106 1.00 0.00 C ATOM 202 O TYR A 14 7.918 -7.030 -2.165 1.00 0.00 O ATOM 203 CB TYR A 14 8.896 -5.591 -4.975 1.00 0.00 C ATOM 204 CG TYR A 14 10.296 -6.127 -4.766 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.533 -7.183 -3.896 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.377 -5.577 -5.442 1.00 0.00 C ATOM 207 CE1 TYR A 14 11.810 -7.676 -3.704 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.657 -6.064 -5.257 1.00 0.00 C ATOM 209 CZ TYR A 14 12.869 -7.113 -4.386 1.00 0.00 C ATOM 210 OH TYR A 14 14.141 -7.601 -4.199 1.00 0.00 O ATOM 0 H TYR A 14 9.064 -5.047 -1.780 1.00 0.00 H new ATOM 0 HA TYR A 14 7.456 -4.406 -3.903 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.301 -6.348 -5.485 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.944 -4.726 -5.636 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.706 -7.626 -3.361 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.215 -4.755 -6.124 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.978 -8.498 -3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.487 -5.626 -5.791 1.00 0.00 H new ATOM 0 HH TYR A 14 14.770 -7.095 -4.754 1.00 0.00 H new ATOM 220 N GLY A 15 6.290 -6.701 -3.683 1.00 0.00 N ATOM 221 CA GLY A 15 5.511 -7.833 -3.216 1.00 0.00 C ATOM 222 C GLY A 15 4.171 -7.427 -2.637 1.00 0.00 C ATOM 223 O GLY A 15 3.450 -6.623 -3.227 1.00 0.00 O ATOM 0 H GLY A 15 5.879 -6.190 -4.464 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.349 -8.523 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.080 -8.372 -2.459 1.00 0.00 H new ATOM 227 N TYR A 16 3.835 -7.989 -1.482 1.00 0.00 N ATOM 228 CA TYR A 16 2.570 -7.689 -0.822 1.00 0.00 C ATOM 229 C TYR A 16 2.796 -6.928 0.481 1.00 0.00 C ATOM 230 O TYR A 16 3.533 -7.381 1.355 1.00 0.00 O ATOM 231 CB TYR A 16 1.804 -8.981 -0.542 1.00 0.00 C ATOM 232 CG TYR A 16 0.352 -8.760 -0.179 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.000 -8.127 1.007 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.667 -9.185 -1.023 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.325 -7.925 1.343 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.994 -8.985 -0.694 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.318 -8.356 0.488 1.00 0.00 C ATOM 238 OH TYR A 16 -3.639 -8.156 0.819 1.00 0.00 O ATOM 0 H TYR A 16 4.422 -8.656 -0.982 1.00 0.00 H new ATOM 0 HA TYR A 16 1.983 -7.058 -1.489 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.856 -9.622 -1.422 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.295 -9.516 0.271 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.775 -7.787 1.678 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.418 -9.679 -1.950 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.582 -7.433 2.269 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.774 -9.321 -1.361 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.212 -8.517 0.111 1.00 0.00 H new ATOM 248 N TYR A 17 2.148 -5.775 0.605 1.00 0.00 N ATOM 249 CA TYR A 17 2.269 -4.953 1.803 1.00 0.00 C ATOM 250 C TYR A 17 0.895 -4.705 2.419 1.00 0.00 C ATOM 251 O TYR A 17 0.072 -3.983 1.856 1.00 0.00 O ATOM 252 CB TYR A 17 2.952 -3.624 1.470 1.00 0.00 C ATOM 253 CG TYR A 17 3.501 -2.897 2.679 1.00 0.00 C ATOM 254 CD1 TYR A 17 4.136 -3.588 3.703 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.385 -1.516 2.793 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.640 -2.926 4.807 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.886 -0.847 3.894 1.00 0.00 C ATOM 258 CZ TYR A 17 4.512 -1.555 4.897 1.00 0.00 C ATOM 259 OH TYR A 17 5.013 -0.892 5.994 1.00 0.00 O ATOM 0 H TYR A 17 1.533 -5.388 -0.111 1.00 0.00 H new ATOM 0 HA TYR A 17 2.883 -5.486 2.529 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.766 -3.811 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.237 -2.976 0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.238 -4.661 3.636 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.896 -0.957 2.009 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.131 -3.479 5.594 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.787 0.226 3.968 1.00 0.00 H new ATOM 0 HH TYR A 17 4.301 -0.362 6.409 1.00 0.00 H new ATOM 269 N GLN A 18 0.653 -5.322 3.573 1.00 0.00 N ATOM 270 CA GLN A 18 -0.626 -5.189 4.272 1.00 0.00 C ATOM 271 C GLN A 18 -1.106 -3.740 4.306 1.00 0.00 C ATOM 272 O GLN A 18 -2.291 -3.466 4.123 1.00 0.00 O ATOM 273 CB GLN A 18 -0.505 -5.728 5.699 1.00 0.00 C ATOM 274 CG GLN A 18 -1.844 -6.049 6.345 1.00 0.00 C ATOM 275 CD GLN A 18 -2.065 -7.538 6.527 1.00 0.00 C ATOM 276 OE1 GLN A 18 -1.773 -8.335 5.634 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.583 -7.922 7.688 1.00 0.00 N ATOM 0 H GLN A 18 1.328 -5.922 4.047 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.363 -5.773 3.721 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.108 -6.629 5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.018 -4.994 6.312 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.902 -5.556 7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.646 -5.639 5.731 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.810 -7.228 8.400 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.754 -8.911 7.868 1.00 0.00 H new ATOM 286 N GLU A 19 -0.182 -2.817 4.546 1.00 0.00 N ATOM 287 CA GLU A 19 -0.520 -1.400 4.606 1.00 0.00 C ATOM 288 C GLU A 19 -1.143 -0.931 3.293 1.00 0.00 C ATOM 289 O GLU A 19 -2.111 -0.169 3.289 1.00 0.00 O ATOM 290 CB GLU A 19 0.726 -0.570 4.920 1.00 0.00 C ATOM 291 CG GLU A 19 0.468 0.571 5.890 1.00 0.00 C ATOM 292 CD GLU A 19 1.740 1.285 6.302 1.00 0.00 C ATOM 293 OE1 GLU A 19 2.497 0.725 7.122 1.00 0.00 O ATOM 294 OE2 GLU A 19 1.978 2.406 5.804 1.00 0.00 O ATOM 0 H GLU A 19 0.805 -3.024 4.702 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.251 -1.260 5.402 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.492 -1.224 5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.125 -0.163 3.991 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.213 1.287 5.430 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.030 0.182 6.778 1.00 0.00 H new ATOM 301 N CYS A 20 -0.579 -1.390 2.182 1.00 0.00 N ATOM 302 CA CYS A 20 -1.074 -1.016 0.862 1.00 0.00 C ATOM 303 C CYS A 20 -2.483 -1.556 0.627 1.00 0.00 C ATOM 304 O CYS A 20 -3.399 -0.799 0.306 1.00 0.00 O ATOM 305 CB CYS A 20 -0.130 -1.533 -0.225 1.00 0.00 C ATOM 306 SG CYS A 20 0.142 -0.356 -1.589 1.00 0.00 S ATOM 0 H CYS A 20 0.222 -2.022 2.169 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.113 0.072 0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.831 -1.777 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.534 -2.459 -0.633 1.00 0.00 H new ATOM 311 N GLN A 21 -2.649 -2.866 0.783 1.00 0.00 N ATOM 312 CA GLN A 21 -3.948 -3.497 0.579 1.00 0.00 C ATOM 313 C GLN A 21 -5.010 -2.874 1.482 1.00 0.00 C ATOM 314 O GLN A 21 -6.191 -2.842 1.135 1.00 0.00 O ATOM 315 CB GLN A 21 -3.858 -5.006 0.828 1.00 0.00 C ATOM 316 CG GLN A 21 -3.650 -5.379 2.285 1.00 0.00 C ATOM 317 CD GLN A 21 -4.596 -6.469 2.750 1.00 0.00 C ATOM 318 OE1 GLN A 21 -4.179 -7.444 3.376 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.878 -6.308 2.445 1.00 0.00 N ATOM 0 H GLN A 21 -1.903 -3.509 1.049 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.242 -3.330 -0.457 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.773 -5.478 0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.037 -5.413 0.238 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.622 -5.711 2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.789 -4.494 2.906 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.179 -5.484 1.925 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.562 -7.008 2.731 1.00 0.00 H new ATOM 328 N ASP A 22 -4.580 -2.376 2.638 1.00 0.00 N ATOM 329 CA ASP A 22 -5.494 -1.752 3.587 1.00 0.00 C ATOM 330 C ASP A 22 -5.997 -0.415 3.056 1.00 0.00 C ATOM 331 O ASP A 22 -7.186 -0.110 3.141 1.00 0.00 O ATOM 332 CB ASP A 22 -4.803 -1.549 4.937 1.00 0.00 C ATOM 333 CG ASP A 22 -5.769 -1.641 6.102 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.476 -0.646 6.367 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.819 -2.708 6.748 1.00 0.00 O ATOM 0 H ASP A 22 -3.606 -2.393 2.939 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.348 -2.416 3.721 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.021 -2.298 5.058 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.315 -0.574 4.949 1.00 0.00 H new ATOM 340 N CYS A 23 -5.085 0.378 2.505 1.00 0.00 N ATOM 341 CA CYS A 23 -5.434 1.679 1.954 1.00 0.00 C ATOM 342 C CYS A 23 -6.431 1.534 0.811 1.00 0.00 C ATOM 343 O CYS A 23 -7.526 2.100 0.845 1.00 0.00 O ATOM 344 CB CYS A 23 -4.180 2.385 1.456 1.00 0.00 C ATOM 345 SG CYS A 23 -4.198 4.194 1.678 1.00 0.00 S ATOM 0 H CYS A 23 -4.096 0.140 2.429 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.896 2.273 2.743 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.315 1.975 1.978 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.048 2.162 0.397 1.00 0.00 H new ATOM 350 N CYS A 24 -6.040 0.771 -0.204 1.00 0.00 N ATOM 351 CA CYS A 24 -6.886 0.542 -1.370 1.00 0.00 C ATOM 352 C CYS A 24 -8.286 0.088 -0.960 1.00 0.00 C ATOM 353 O CYS A 24 -9.281 0.730 -1.301 1.00 0.00 O ATOM 354 CB CYS A 24 -6.241 -0.500 -2.284 1.00 0.00 C ATOM 355 SG CYS A 24 -6.905 -0.513 -3.981 1.00 0.00 S ATOM 0 H CYS A 24 -5.137 0.298 -0.243 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.984 1.484 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.168 -0.316 -2.327 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.378 -1.488 -1.844 1.00 0.00 H new ATOM 360 N LYS A 25 -8.360 -1.021 -0.226 1.00 0.00 N ATOM 361 CA LYS A 25 -9.642 -1.554 0.226 1.00 0.00 C ATOM 362 C LYS A 25 -10.464 -0.477 0.932 1.00 0.00 C ATOM 363 O LYS A 25 -11.688 -0.442 0.815 1.00 0.00 O ATOM 364 CB LYS A 25 -9.426 -2.748 1.160 1.00 0.00 C ATOM 365 CG LYS A 25 -8.856 -2.372 2.520 1.00 0.00 C ATOM 366 CD LYS A 25 -8.920 -3.540 3.494 1.00 0.00 C ATOM 367 CE LYS A 25 -9.999 -3.331 4.546 1.00 0.00 C ATOM 368 NZ LYS A 25 -9.609 -2.297 5.545 1.00 0.00 N ATOM 0 H LYS A 25 -7.549 -1.566 0.067 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.196 -1.888 -0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.377 -3.260 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.752 -3.457 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.821 -2.049 2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.411 -1.527 2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.118 -4.461 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.953 -3.661 3.982 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.928 -3.033 4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.195 -4.274 5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.332 -2.245 6.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.693 -2.551 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.529 -1.373 5.075 1.00 0.00 H new ATOM 382 N ASN A 26 -9.780 0.402 1.660 1.00 0.00 N ATOM 383 CA ASN A 26 -10.445 1.480 2.379 1.00 0.00 C ATOM 384 C ASN A 26 -10.972 2.533 1.408 1.00 0.00 C ATOM 385 O ASN A 26 -11.926 3.249 1.712 1.00 0.00 O ATOM 386 CB ASN A 26 -9.480 2.125 3.375 1.00 0.00 C ATOM 387 CG ASN A 26 -10.086 2.269 4.758 1.00 0.00 C ATOM 388 OD1 ASN A 26 -10.908 3.152 5.000 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.680 1.397 5.674 1.00 0.00 N ATOM 0 H ASN A 26 -8.766 0.387 1.766 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.289 1.057 2.924 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.573 1.523 3.440 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.185 3.108 3.007 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.052 1.443 6.623 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.996 0.681 5.429 1.00 0.00 H new ATOM 396 N ALA A 27 -10.347 2.619 0.237 1.00 0.00 N ATOM 397 CA ALA A 27 -10.758 3.582 -0.776 1.00 0.00 C ATOM 398 C ALA A 27 -12.010 3.107 -1.500 1.00 0.00 C ATOM 399 O ALA A 27 -12.844 3.910 -1.917 1.00 0.00 O ATOM 400 CB ALA A 27 -9.629 3.818 -1.768 1.00 0.00 C ATOM 0 H ALA A 27 -9.556 2.034 -0.032 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.990 4.524 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.950 4.540 -2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.757 4.206 -1.241 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.370 2.878 -2.255 1.00 0.00 H new ATOM 406 N GLY A 28 -12.135 1.792 -1.642 1.00 0.00 N ATOM 407 CA GLY A 28 -13.287 1.224 -2.312 1.00 0.00 C ATOM 408 C GLY A 28 -12.915 0.103 -3.263 1.00 0.00 C ATOM 409 O GLY A 28 -13.513 -0.036 -4.329 1.00 0.00 O ATOM 0 H GLY A 28 -11.457 1.109 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.986 0.846 -1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.804 2.008 -2.865 1.00 0.00 H new ATOM 413 N HIS A 29 -11.922 -0.695 -2.881 1.00 0.00 N ATOM 414 CA HIS A 29 -11.475 -1.803 -3.711 1.00 0.00 C ATOM 415 C HIS A 29 -11.195 -3.042 -2.856 1.00 0.00 C ATOM 416 O HIS A 29 -11.799 -3.220 -1.798 1.00 0.00 O ATOM 417 CB HIS A 29 -10.230 -1.392 -4.500 1.00 0.00 C ATOM 418 CG HIS A 29 -10.383 -0.085 -5.216 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.360 0.145 -6.160 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.676 1.067 -5.123 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.249 1.379 -6.617 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.235 1.960 -6.003 1.00 0.00 N ATOM 0 H HIS A 29 -11.414 -0.593 -2.003 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.267 -2.057 -4.416 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.382 -1.327 -3.818 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -9.996 -2.170 -5.226 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.830 1.249 -4.477 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.880 1.835 -7.365 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.918 2.917 -6.157 1.00 0.00 H new ATOM 431 N ASN A 30 -10.287 -3.898 -3.317 1.00 0.00 N ATOM 432 CA ASN A 30 -9.943 -5.115 -2.589 1.00 0.00 C ATOM 433 C ASN A 30 -8.596 -4.973 -1.889 1.00 0.00 C ATOM 434 O ASN A 30 -8.495 -5.156 -0.676 1.00 0.00 O ATOM 435 CB ASN A 30 -9.911 -6.310 -3.542 1.00 0.00 C ATOM 436 CG ASN A 30 -11.253 -7.010 -3.636 1.00 0.00 C ATOM 437 OD1 ASN A 30 -12.305 -6.377 -3.541 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.224 -8.324 -3.822 1.00 0.00 N ATOM 0 H ASN A 30 -9.777 -3.771 -4.191 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.708 -5.281 -1.830 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.610 -5.972 -4.534 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.156 -7.020 -3.204 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.096 -8.849 -3.892 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.330 -8.809 -3.895 1.00 0.00 H new ATOM 445 N GLY A 31 -7.562 -4.649 -2.658 1.00 0.00 N ATOM 446 CA GLY A 31 -6.239 -4.490 -2.091 1.00 0.00 C ATOM 447 C GLY A 31 -5.280 -3.813 -3.048 1.00 0.00 C ATOM 448 O GLY A 31 -5.702 -3.152 -3.997 1.00 0.00 O ATOM 0 H GLY A 31 -7.618 -4.494 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.307 -3.905 -1.174 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.844 -5.468 -1.816 1.00 0.00 H new ATOM 452 N GLY A 32 -3.987 -3.979 -2.799 1.00 0.00 N ATOM 453 CA GLY A 32 -2.985 -3.373 -3.654 1.00 0.00 C ATOM 454 C GLY A 32 -1.691 -4.164 -3.689 1.00 0.00 C ATOM 455 O GLY A 32 -1.531 -5.138 -2.954 1.00 0.00 O ATOM 0 H GLY A 32 -3.615 -4.522 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.381 -3.286 -4.666 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.779 -2.361 -3.305 1.00 0.00 H new ATOM 459 N THR A 33 -0.768 -3.743 -4.548 1.00 0.00 N ATOM 460 CA THR A 33 0.519 -4.417 -4.680 1.00 0.00 C ATOM 461 C THR A 33 1.668 -3.461 -4.377 1.00 0.00 C ATOM 462 O THR A 33 1.465 -2.256 -4.217 1.00 0.00 O ATOM 463 CB THR A 33 0.675 -4.986 -6.091 1.00 0.00 C ATOM 464 OG1 THR A 33 1.911 -5.667 -6.222 1.00 0.00 O ATOM 465 CG2 THR A 33 0.618 -3.930 -7.173 1.00 0.00 C ATOM 0 H THR A 33 -0.887 -2.938 -5.163 1.00 0.00 H new ATOM 0 HA THR A 33 0.550 -5.233 -3.959 1.00 0.00 H new ATOM 0 HB THR A 33 -0.168 -5.664 -6.223 1.00 0.00 H new ATOM 0 HG1 THR A 33 1.992 -6.026 -7.130 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.735 -4.402 -8.149 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.343 -3.417 -7.131 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.421 -3.209 -7.020 1.00 0.00 H new ATOM 473 N CYS A 34 2.877 -4.008 -4.298 1.00 0.00 N ATOM 474 CA CYS A 34 4.064 -3.211 -4.012 1.00 0.00 C ATOM 475 C CYS A 34 5.037 -3.247 -5.186 1.00 0.00 C ATOM 476 O CYS A 34 5.468 -4.320 -5.614 1.00 0.00 O ATOM 477 CB CYS A 34 4.754 -3.726 -2.751 1.00 0.00 C ATOM 478 SG CYS A 34 5.737 -2.470 -1.882 1.00 0.00 S ATOM 0 H CYS A 34 3.060 -5.003 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 34 3.751 -2.179 -3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.998 -4.117 -2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.403 -4.559 -3.019 1.00 0.00 H new ATOM 483 N MET A 35 5.374 -2.069 -5.704 1.00 0.00 N ATOM 484 CA MET A 35 6.289 -1.962 -6.835 1.00 0.00 C ATOM 485 C MET A 35 7.436 -0.996 -6.541 1.00 0.00 C ATOM 486 O MET A 35 7.345 0.194 -6.830 1.00 0.00 O ATOM 487 CB MET A 35 5.530 -1.496 -8.076 1.00 0.00 C ATOM 488 CG MET A 35 4.859 -2.626 -8.841 1.00 0.00 C ATOM 489 SD MET A 35 3.973 -2.046 -10.302 1.00 0.00 S ATOM 490 CE MET A 35 5.337 -1.652 -11.392 1.00 0.00 C ATOM 0 H MET A 35 5.026 -1.175 -5.358 1.00 0.00 H new ATOM 0 HA MET A 35 6.716 -2.949 -7.012 1.00 0.00 H new ATOM 0 HB2 MET A 35 4.773 -0.771 -7.777 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.221 -0.979 -8.741 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.613 -3.353 -9.143 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.163 -3.144 -8.181 1.00 0.00 H new ATOM 0 HE1 MET A 35 4.960 -1.485 -12.401 1.00 0.00 H new ATOM 0 HE2 MET A 35 5.837 -0.751 -11.038 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.046 -2.480 -11.402 1.00 0.00 H new ATOM 500 N PHE A 36 8.522 -1.517 -5.983 1.00 0.00 N ATOM 501 CA PHE A 36 9.686 -0.700 -5.671 1.00 0.00 C ATOM 502 C PHE A 36 9.304 0.526 -4.842 1.00 0.00 C ATOM 503 O PHE A 36 9.523 1.665 -5.256 1.00 0.00 O ATOM 504 CB PHE A 36 10.374 -0.276 -6.969 1.00 0.00 C ATOM 505 CG PHE A 36 11.543 0.646 -6.770 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.712 0.173 -6.209 1.00 0.00 C ATOM 507 CD2 PHE A 36 11.470 1.977 -7.144 1.00 0.00 C ATOM 508 CE1 PHE A 36 13.797 1.009 -6.021 1.00 0.00 C ATOM 509 CE2 PHE A 36 12.549 2.821 -6.960 1.00 0.00 C ATOM 510 CZ PHE A 36 13.715 2.337 -6.398 1.00 0.00 C ATOM 0 H PHE A 36 8.620 -2.502 -5.738 1.00 0.00 H new ATOM 0 HA PHE A 36 10.375 -1.296 -5.072 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.714 -1.168 -7.496 1.00 0.00 H new ATOM 0 HB3 PHE A 36 9.643 0.215 -7.612 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.780 -0.863 -5.913 1.00 0.00 H new ATOM 0 HD2 PHE A 36 10.561 2.360 -7.584 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.706 0.626 -5.581 1.00 0.00 H new ATOM 0 HE2 PHE A 36 12.481 3.858 -7.255 1.00 0.00 H new ATOM 0 HZ PHE A 36 14.560 2.994 -6.254 1.00 0.00 H new ATOM 520 N PHE A 37 8.744 0.282 -3.660 1.00 0.00 N ATOM 521 CA PHE A 37 8.345 1.356 -2.755 1.00 0.00 C ATOM 522 C PHE A 37 7.115 2.114 -3.259 1.00 0.00 C ATOM 523 O PHE A 37 6.719 3.118 -2.668 1.00 0.00 O ATOM 524 CB PHE A 37 9.513 2.323 -2.537 1.00 0.00 C ATOM 525 CG PHE A 37 10.815 1.625 -2.250 1.00 0.00 C ATOM 526 CD1 PHE A 37 10.841 0.473 -1.479 1.00 0.00 C ATOM 527 CD2 PHE A 37 12.009 2.116 -2.753 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.031 -0.174 -1.215 1.00 0.00 C ATOM 529 CE2 PHE A 37 13.205 1.471 -2.491 1.00 0.00 C ATOM 530 CZ PHE A 37 13.214 0.323 -1.721 1.00 0.00 C ATOM 0 H PHE A 37 8.556 -0.656 -3.305 1.00 0.00 H new ATOM 0 HA PHE A 37 8.072 0.896 -1.805 1.00 0.00 H new ATOM 0 HB2 PHE A 37 9.630 2.947 -3.423 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.275 2.989 -1.708 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.919 0.077 -1.080 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.006 3.012 -3.356 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.036 -1.070 -0.612 1.00 0.00 H new ATOM 0 HE2 PHE A 37 14.130 1.864 -2.887 1.00 0.00 H new ATOM 0 HZ PHE A 37 14.145 -0.184 -1.516 1.00 0.00 H new ATOM 540 N LYS A 38 6.500 1.629 -4.336 1.00 0.00 N ATOM 541 CA LYS A 38 5.306 2.275 -4.876 1.00 0.00 C ATOM 542 C LYS A 38 4.054 1.527 -4.435 1.00 0.00 C ATOM 543 O LYS A 38 3.938 0.318 -4.636 1.00 0.00 O ATOM 544 CB LYS A 38 5.359 2.347 -6.403 1.00 0.00 C ATOM 545 CG LYS A 38 6.256 3.455 -6.931 1.00 0.00 C ATOM 546 CD LYS A 38 5.447 4.667 -7.365 1.00 0.00 C ATOM 547 CE LYS A 38 6.305 5.919 -7.426 1.00 0.00 C ATOM 548 NZ LYS A 38 5.507 7.152 -7.173 1.00 0.00 N ATOM 0 H LYS A 38 6.804 0.800 -4.847 1.00 0.00 H new ATOM 0 HA LYS A 38 5.271 3.292 -4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.710 1.391 -6.791 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.349 2.495 -6.786 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.967 3.748 -6.159 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.837 3.083 -7.775 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.006 4.479 -8.344 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.623 4.823 -6.669 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.105 5.847 -6.690 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.778 5.987 -8.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.129 7.984 -7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.759 7.235 -7.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.076 7.099 -6.228 1.00 0.00 H new ATOM 562 N CYS A 39 3.125 2.251 -3.822 1.00 0.00 N ATOM 563 CA CYS A 39 1.886 1.652 -3.341 1.00 0.00 C ATOM 564 C CYS A 39 0.795 1.712 -4.404 1.00 0.00 C ATOM 565 O CYS A 39 0.137 2.738 -4.575 1.00 0.00 O ATOM 566 CB CYS A 39 1.417 2.357 -2.067 1.00 0.00 C ATOM 567 SG CYS A 39 1.036 1.229 -0.688 1.00 0.00 S ATOM 0 H CYS A 39 3.206 3.253 -3.646 1.00 0.00 H new ATOM 0 HA CYS A 39 2.084 0.604 -3.117 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.189 3.057 -1.747 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.529 2.946 -2.297 1.00 0.00 H new ATOM 572 N LYS A 40 0.603 0.602 -5.109 1.00 0.00 N ATOM 573 CA LYS A 40 -0.417 0.524 -6.148 1.00 0.00 C ATOM 574 C LYS A 40 -1.587 -0.332 -5.681 1.00 0.00 C ATOM 575 O LYS A 40 -1.524 -0.957 -4.622 1.00 0.00 O ATOM 576 CB LYS A 40 0.180 -0.051 -7.436 1.00 0.00 C ATOM 577 CG LYS A 40 -0.324 0.630 -8.699 1.00 0.00 C ATOM 578 CD LYS A 40 -0.105 2.136 -8.651 1.00 0.00 C ATOM 579 CE LYS A 40 -1.418 2.897 -8.758 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.315 4.053 -9.691 1.00 0.00 N ATOM 0 H LYS A 40 1.140 -0.255 -4.980 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.783 1.531 -6.351 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.266 0.038 -7.394 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.051 -1.115 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 40 0.189 0.215 -9.566 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.386 0.420 -8.827 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.395 2.402 -7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.556 2.434 -9.465 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.202 2.222 -9.101 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.713 3.252 -7.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.230 4.545 -9.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.585 4.710 -9.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.058 3.712 -10.639 1.00 0.00 H new ATOM 594 N CYS A 41 -2.658 -0.356 -6.467 1.00 0.00 N ATOM 595 CA CYS A 41 -3.835 -1.131 -6.121 1.00 0.00 C ATOM 596 C CYS A 41 -3.879 -2.438 -6.901 1.00 0.00 C ATOM 597 O CYS A 41 -2.928 -2.795 -7.596 1.00 0.00 O ATOM 598 CB CYS A 41 -5.092 -0.316 -6.402 1.00 0.00 C ATOM 599 SG CYS A 41 -5.648 0.709 -5.003 1.00 0.00 S ATOM 0 H CYS A 41 -2.731 0.154 -7.347 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.787 -1.370 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.908 0.330 -7.260 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.897 -0.996 -6.682 1.00 0.00 H new ATOM 604 N ALA A 42 -4.995 -3.146 -6.777 1.00 0.00 N ATOM 605 CA ALA A 42 -5.176 -4.420 -7.465 1.00 0.00 C ATOM 606 C ALA A 42 -6.361 -4.360 -8.424 1.00 0.00 C ATOM 607 O ALA A 42 -6.476 -5.264 -9.278 1.00 0.00 O ATOM 608 CB ALA A 42 -5.369 -5.540 -6.454 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.164 -3.411 -8.313 1.00 1.00 O ATOM 0 H ALA A 42 -5.790 -2.860 -6.206 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.278 -4.623 -8.049 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.503 -6.485 -6.980 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.492 -5.604 -5.810 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.251 -5.334 -5.847 1.00 0.00 H new TER 615 ALA A 42