USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 28 SER OG : rot 180:sc= 0.55 USER MOD Set 1.2: A 30 SER OG : rot 101:sc= 0.581 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -120:sc= 0.592 (180deg=-0.0802) USER MOD Set 2.2: A 25 TYR OH : rot 150:sc= 0.859 USER MOD Single : A 1 CYS N :NH3+ 147:sc= 0.0638 (180deg=0) USER MOD Single : A 1 CYS SG : rot 3:sc= 0.635 USER MOD Single : A 3 LYS NZ :NH3+ -161:sc= -0.0805 (180deg=-0.527) USER MOD Single : A 6 LYS NZ :NH3+ 169:sc= -0.0198 (180deg=-0.185) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot -11:sc= -0.63 USER MOD Single : A 23 ASN : amide:sc= -2.98! C(o=-3!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.727 3.252 3.900 1.00 0.00 N ATOM 2 CA CYS A 1 7.353 1.904 3.485 1.00 0.00 C ATOM 3 C CYS A 1 7.561 1.744 1.982 1.00 0.00 C ATOM 4 O CYS A 1 7.400 2.707 1.229 1.00 0.00 O ATOM 5 CB CYS A 1 5.884 1.617 3.828 1.00 0.00 C ATOM 6 SG CYS A 1 5.495 1.673 5.592 1.00 0.00 S ATOM 0 H3 CYS A 1 7.120 3.553 4.689 1.00 0.00 H new ATOM 0 HA CYS A 1 7.985 1.195 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 1 5.256 2.340 3.308 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.621 0.632 3.443 1.00 0.00 H new ATOM 0 HG CYS A 1 6.557 2.013 6.260 1.00 0.00 H new ATOM 12 N PRO A 2 7.920 0.532 1.522 1.00 0.00 N ATOM 13 CA PRO A 2 8.141 0.260 0.098 1.00 0.00 C ATOM 14 C PRO A 2 6.864 0.453 -0.717 1.00 0.00 C ATOM 15 O PRO A 2 5.807 -0.065 -0.364 1.00 0.00 O ATOM 16 CB PRO A 2 8.581 -1.209 0.069 1.00 0.00 C ATOM 17 CG PRO A 2 8.090 -1.787 1.353 1.00 0.00 C ATOM 18 CD PRO A 2 8.131 -0.667 2.353 1.00 0.00 C ATOM 0 HA PRO A 2 8.874 0.937 -0.340 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.154 -1.731 -0.787 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.665 -1.294 -0.013 1.00 0.00 H new ATOM 0 HG2 PRO A 2 7.078 -2.176 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.718 -2.618 1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.354 -0.774 3.110 1.00 0.00 H new ATOM 0 HD3 PRO A 2 9.085 -0.630 2.878 1.00 0.00 H new ATOM 26 N LYS A 3 6.965 1.213 -1.797 1.00 0.00 N ATOM 27 CA LYS A 3 5.816 1.488 -2.648 1.00 0.00 C ATOM 28 C LYS A 3 5.631 0.394 -3.697 1.00 0.00 C ATOM 29 O LYS A 3 5.724 0.644 -4.903 1.00 0.00 O ATOM 30 CB LYS A 3 5.966 2.856 -3.321 1.00 0.00 C ATOM 31 CG LYS A 3 4.693 3.338 -3.998 1.00 0.00 C ATOM 32 CD LYS A 3 4.914 4.637 -4.752 1.00 0.00 C ATOM 33 CE LYS A 3 3.662 5.050 -5.508 1.00 0.00 C ATOM 34 NZ LYS A 3 3.216 3.992 -6.458 1.00 0.00 N ATOM 0 H LYS A 3 7.833 1.651 -2.106 1.00 0.00 H new ATOM 0 HA LYS A 3 4.926 1.502 -2.019 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.271 3.589 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.765 2.803 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.336 2.573 -4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.914 3.480 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 3 5.196 5.424 -4.052 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.742 4.519 -5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.862 5.262 -4.799 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.855 5.972 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.582 4.409 -7.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.045 3.580 -6.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.710 3.248 -5.936 1.00 0.00 H new ATOM 48 N ILE A 4 5.362 -0.814 -3.235 1.00 0.00 N ATOM 49 CA ILE A 4 5.152 -1.941 -4.133 1.00 0.00 C ATOM 50 C ILE A 4 3.685 -2.018 -4.552 1.00 0.00 C ATOM 51 O ILE A 4 2.782 -1.795 -3.745 1.00 0.00 O ATOM 52 CB ILE A 4 5.596 -3.279 -3.493 1.00 0.00 C ATOM 53 CG1 ILE A 4 5.379 -4.438 -4.473 1.00 0.00 C ATOM 54 CG2 ILE A 4 4.855 -3.529 -2.185 1.00 0.00 C ATOM 55 CD1 ILE A 4 5.878 -5.772 -3.964 1.00 0.00 C ATOM 0 H ILE A 4 5.283 -1.042 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 4 5.770 -1.777 -5.016 1.00 0.00 H new ATOM 0 HB ILE A 4 6.660 -3.214 -3.267 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.315 -4.520 -4.694 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.883 -4.207 -5.411 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.185 -4.475 -1.755 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.067 -2.720 -1.486 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.783 -3.572 -2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.689 -6.541 -4.713 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.949 -5.710 -3.770 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.356 -6.028 -3.042 1.00 0.00 H new ATOM 67 N LEU A 5 3.451 -2.304 -5.827 1.00 0.00 N ATOM 68 CA LEU A 5 2.096 -2.379 -6.351 1.00 0.00 C ATOM 69 C LEU A 5 1.647 -3.826 -6.546 1.00 0.00 C ATOM 70 O LEU A 5 2.293 -4.601 -7.252 1.00 0.00 O ATOM 71 CB LEU A 5 2.003 -1.620 -7.678 1.00 0.00 C ATOM 72 CG LEU A 5 0.586 -1.440 -8.226 1.00 0.00 C ATOM 73 CD1 LEU A 5 -0.237 -0.559 -7.299 1.00 0.00 C ATOM 74 CD2 LEU A 5 0.629 -0.851 -9.628 1.00 0.00 C ATOM 0 H LEU A 5 4.182 -2.487 -6.515 1.00 0.00 H new ATOM 0 HA LEU A 5 1.431 -1.918 -5.620 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.453 -0.636 -7.548 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.599 -2.147 -8.423 1.00 0.00 H new ATOM 0 HG LEU A 5 0.109 -2.419 -8.279 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.242 -0.442 -7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.295 -1.022 -6.314 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.235 0.420 -7.213 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.387 -0.730 -10.003 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.124 0.120 -9.600 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.181 -1.521 -10.287 1.00 0.00 H new ATOM 86 N LYS A 6 0.525 -4.165 -5.924 1.00 0.00 N ATOM 87 CA LYS A 6 -0.070 -5.496 -6.010 1.00 0.00 C ATOM 88 C LYS A 6 -1.575 -5.362 -5.841 1.00 0.00 C ATOM 89 O LYS A 6 -2.026 -4.533 -5.065 1.00 0.00 O ATOM 90 CB LYS A 6 0.486 -6.430 -4.922 1.00 0.00 C ATOM 91 CG LYS A 6 1.944 -6.823 -5.110 1.00 0.00 C ATOM 92 CD LYS A 6 2.139 -7.679 -6.351 1.00 0.00 C ATOM 93 CE LYS A 6 3.604 -8.026 -6.563 1.00 0.00 C ATOM 94 NZ LYS A 6 4.168 -8.787 -5.414 1.00 0.00 N ATOM 0 H LYS A 6 -0.004 -3.518 -5.339 1.00 0.00 H new ATOM 0 HA LYS A 6 0.174 -5.929 -6.980 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.376 -5.943 -3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.120 -7.335 -4.894 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.556 -5.924 -5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.290 -7.370 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.557 -8.596 -6.257 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.760 -7.148 -7.224 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.709 -8.615 -7.474 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.177 -7.110 -6.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.102 -9.164 -5.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.264 -8.156 -4.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.532 -9.574 -5.173 1.00 0.00 H new ATOM 108 N LYS A 7 -2.356 -6.157 -6.556 1.00 0.00 N ATOM 109 CA LYS A 7 -3.808 -6.073 -6.427 1.00 0.00 C ATOM 110 C LYS A 7 -4.278 -6.869 -5.217 1.00 0.00 C ATOM 111 O LYS A 7 -3.785 -7.967 -4.960 1.00 0.00 O ATOM 112 CB LYS A 7 -4.534 -6.534 -7.703 1.00 0.00 C ATOM 113 CG LYS A 7 -4.198 -7.944 -8.180 1.00 0.00 C ATOM 114 CD LYS A 7 -2.888 -7.999 -8.962 1.00 0.00 C ATOM 115 CE LYS A 7 -2.830 -6.945 -10.065 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.026 -6.977 -10.952 1.00 0.00 N ATOM 0 H LYS A 7 -2.021 -6.855 -7.220 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.063 -5.023 -6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.608 -6.475 -7.530 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.302 -5.833 -8.505 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.132 -8.609 -7.319 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.008 -8.315 -8.808 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.052 -7.853 -8.278 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.771 -8.989 -9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.743 -5.957 -9.614 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.933 -7.101 -10.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.728 -7.168 -11.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.674 -7.726 -10.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.513 -6.059 -10.912 1.00 0.00 H new ATOM 130 N CYS A 8 -5.213 -6.301 -4.472 1.00 0.00 N ATOM 131 CA CYS A 8 -5.734 -6.944 -3.278 1.00 0.00 C ATOM 132 C CYS A 8 -7.257 -6.912 -3.249 1.00 0.00 C ATOM 133 O CYS A 8 -7.878 -5.943 -3.681 1.00 0.00 O ATOM 134 CB CYS A 8 -5.167 -6.268 -2.026 1.00 0.00 C ATOM 135 SG CYS A 8 -5.004 -4.455 -2.158 1.00 0.00 S ATOM 0 H CYS A 8 -5.628 -5.392 -4.675 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.422 -7.988 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.811 -6.502 -1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.187 -6.694 -1.810 1.00 0.00 H new ATOM 140 N ARG A 9 -7.854 -7.980 -2.736 1.00 0.00 N ATOM 141 CA ARG A 9 -9.309 -8.067 -2.649 1.00 0.00 C ATOM 142 C ARG A 9 -9.767 -7.855 -1.207 1.00 0.00 C ATOM 143 O ARG A 9 -10.910 -8.145 -0.854 1.00 0.00 O ATOM 144 CB ARG A 9 -9.829 -9.417 -3.183 1.00 0.00 C ATOM 145 CG ARG A 9 -9.627 -10.602 -2.242 1.00 0.00 C ATOM 146 CD ARG A 9 -8.195 -11.104 -2.248 1.00 0.00 C ATOM 147 NE ARG A 9 -7.839 -11.746 -3.517 1.00 0.00 N ATOM 148 CZ ARG A 9 -6.603 -12.149 -3.831 1.00 0.00 C ATOM 149 NH1 ARG A 9 -5.581 -11.868 -3.032 1.00 0.00 N ATOM 150 NH2 ARG A 9 -6.387 -12.801 -4.970 1.00 0.00 N ATOM 0 H ARG A 9 -7.358 -8.795 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.727 -7.279 -3.275 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.893 -9.320 -3.398 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.331 -9.633 -4.128 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.903 -10.310 -1.229 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.295 -11.412 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.518 -10.270 -2.062 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.057 -11.814 -1.432 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.579 -11.894 -4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.736 -11.342 -2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.641 -12.179 -3.278 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.164 -12.993 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.445 -13.109 -5.211 1.00 0.00 H new ATOM 164 N ARG A 10 -8.863 -7.338 -0.385 1.00 0.00 N ATOM 165 CA ARG A 10 -9.144 -7.066 1.018 1.00 0.00 C ATOM 166 C ARG A 10 -7.997 -6.278 1.622 1.00 0.00 C ATOM 167 O ARG A 10 -6.941 -6.139 1.009 1.00 0.00 O ATOM 168 CB ARG A 10 -9.358 -8.362 1.808 1.00 0.00 C ATOM 169 CG ARG A 10 -8.152 -9.278 1.782 1.00 0.00 C ATOM 170 CD ARG A 10 -8.502 -10.726 2.076 1.00 0.00 C ATOM 171 NE ARG A 10 -7.314 -11.573 1.971 1.00 0.00 N ATOM 172 CZ ARG A 10 -6.396 -11.693 2.930 1.00 0.00 C ATOM 173 NH1 ARG A 10 -6.635 -11.223 4.151 1.00 0.00 N ATOM 174 NH2 ARG A 10 -5.248 -12.309 2.673 1.00 0.00 N ATOM 0 H ARG A 10 -7.915 -7.096 -0.672 1.00 0.00 H new ATOM 0 HA ARG A 10 -10.064 -6.483 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.597 -8.115 2.842 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.219 -8.892 1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.676 -9.216 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.422 -8.930 2.513 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -8.926 -10.807 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.264 -11.071 1.377 1.00 0.00 H new ATOM 0 HE ARG A 10 -7.180 -12.105 1.111 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.524 -10.768 4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.929 -11.318 4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.070 -12.689 1.743 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.544 -12.402 3.405 1.00 0.00 H new ATOM 188 N ASP A 11 -8.213 -5.772 2.816 1.00 0.00 N ATOM 189 CA ASP A 11 -7.208 -4.982 3.525 1.00 0.00 C ATOM 190 C ASP A 11 -5.993 -5.814 3.920 1.00 0.00 C ATOM 191 O ASP A 11 -4.863 -5.476 3.563 1.00 0.00 O ATOM 192 CB ASP A 11 -7.826 -4.321 4.770 1.00 0.00 C ATOM 193 CG ASP A 11 -8.530 -5.301 5.707 1.00 0.00 C ATOM 194 OD1 ASP A 11 -8.674 -6.497 5.347 1.00 0.00 O ATOM 195 OD2 ASP A 11 -8.947 -4.876 6.796 1.00 0.00 O ATOM 0 H ASP A 11 -9.086 -5.891 3.330 1.00 0.00 H new ATOM 0 HA ASP A 11 -6.864 -4.209 2.838 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.041 -3.805 5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.541 -3.563 4.450 1.00 0.00 H new ATOM 200 N SER A 12 -6.223 -6.886 4.659 1.00 0.00 N ATOM 201 CA SER A 12 -5.148 -7.752 5.120 1.00 0.00 C ATOM 202 C SER A 12 -4.668 -8.696 4.019 1.00 0.00 C ATOM 203 O SER A 12 -4.085 -9.747 4.297 1.00 0.00 O ATOM 204 CB SER A 12 -5.619 -8.552 6.335 1.00 0.00 C ATOM 205 OG SER A 12 -6.146 -7.697 7.337 1.00 0.00 O ATOM 0 H SER A 12 -7.153 -7.180 4.956 1.00 0.00 H new ATOM 0 HA SER A 12 -4.303 -7.122 5.400 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.380 -9.270 6.029 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.786 -9.124 6.743 1.00 0.00 H new ATOM 0 HG SER A 12 -6.442 -8.233 8.102 1.00 0.00 H new ATOM 211 N ASP A 13 -4.905 -8.314 2.772 1.00 0.00 N ATOM 212 CA ASP A 13 -4.480 -9.107 1.633 1.00 0.00 C ATOM 213 C ASP A 13 -3.008 -8.856 1.385 1.00 0.00 C ATOM 214 O ASP A 13 -2.256 -9.750 1.004 1.00 0.00 O ATOM 215 CB ASP A 13 -5.266 -8.700 0.396 1.00 0.00 C ATOM 216 CG ASP A 13 -5.487 -9.838 -0.571 1.00 0.00 C ATOM 217 OD1 ASP A 13 -5.344 -11.015 -0.180 1.00 0.00 O ATOM 218 OD2 ASP A 13 -5.874 -9.557 -1.716 1.00 0.00 O ATOM 0 H ASP A 13 -5.393 -7.453 2.525 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.656 -10.163 1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.232 -8.300 0.703 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.736 -7.896 -0.115 1.00 0.00 H new ATOM 223 N CYS A 14 -2.619 -7.611 1.608 1.00 0.00 N ATOM 224 CA CYS A 14 -1.246 -7.190 1.415 1.00 0.00 C ATOM 225 C CYS A 14 -0.482 -7.291 2.732 1.00 0.00 C ATOM 226 O CYS A 14 -1.050 -7.052 3.800 1.00 0.00 O ATOM 227 CB CYS A 14 -1.220 -5.753 0.885 1.00 0.00 C ATOM 228 SG CYS A 14 0.190 -5.382 -0.207 1.00 0.00 S ATOM 0 H CYS A 14 -3.244 -6.870 1.926 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.764 -7.842 0.686 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.145 -5.562 0.342 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.200 -5.066 1.731 1.00 0.00 H new ATOM 233 N PRO A 15 0.812 -7.653 2.681 1.00 0.00 N ATOM 234 CA PRO A 15 1.650 -7.783 3.877 1.00 0.00 C ATOM 235 C PRO A 15 1.780 -6.463 4.634 1.00 0.00 C ATOM 236 O PRO A 15 1.514 -5.401 4.081 1.00 0.00 O ATOM 237 CB PRO A 15 3.012 -8.222 3.328 1.00 0.00 C ATOM 238 CG PRO A 15 2.991 -7.816 1.897 1.00 0.00 C ATOM 239 CD PRO A 15 1.563 -7.961 1.456 1.00 0.00 C ATOM 0 HA PRO A 15 1.225 -8.487 4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.829 -7.740 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.153 -9.298 3.432 1.00 0.00 H new ATOM 0 HG2 PRO A 15 3.336 -6.789 1.776 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.651 -8.446 1.301 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.317 -7.273 0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.351 -8.967 1.094 1.00 0.00 H new ATOM 247 N GLY A 16 2.184 -6.557 5.899 1.00 0.00 N ATOM 248 CA GLY A 16 2.338 -5.385 6.764 1.00 0.00 C ATOM 249 C GLY A 16 3.157 -4.250 6.164 1.00 0.00 C ATOM 250 O GLY A 16 3.064 -3.112 6.619 1.00 0.00 O ATOM 0 H GLY A 16 2.413 -7.441 6.353 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.348 -5.005 7.017 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.807 -5.699 7.697 1.00 0.00 H new ATOM 254 N ALA A 17 3.955 -4.553 5.146 1.00 0.00 N ATOM 255 CA ALA A 17 4.781 -3.549 4.487 1.00 0.00 C ATOM 256 C ALA A 17 3.923 -2.491 3.787 1.00 0.00 C ATOM 257 O ALA A 17 4.395 -1.389 3.495 1.00 0.00 O ATOM 258 CB ALA A 17 5.718 -4.213 3.489 1.00 0.00 C ATOM 0 H ALA A 17 4.047 -5.492 4.758 1.00 0.00 H new ATOM 0 HA ALA A 17 5.373 -3.046 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.330 -3.453 3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.364 -4.920 4.011 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.133 -4.743 2.737 1.00 0.00 H new ATOM 264 N CYS A 18 2.669 -2.835 3.515 1.00 0.00 N ATOM 265 CA CYS A 18 1.744 -1.927 2.851 1.00 0.00 C ATOM 266 C CYS A 18 0.315 -2.230 3.279 1.00 0.00 C ATOM 267 O CYS A 18 0.070 -3.134 4.071 1.00 0.00 O ATOM 268 CB CYS A 18 1.850 -2.067 1.328 1.00 0.00 C ATOM 269 SG CYS A 18 3.520 -1.867 0.667 1.00 0.00 S ATOM 0 H CYS A 18 2.268 -3.744 3.747 1.00 0.00 H new ATOM 0 HA CYS A 18 2.005 -0.908 3.137 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.475 -3.049 1.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.198 -1.328 0.862 1.00 0.00 H new ATOM 0 HG CYS A 18 4.303 -1.408 1.598 1.00 0.00 H new ATOM 275 N ILE A 19 -0.627 -1.482 2.733 1.00 0.00 N ATOM 276 CA ILE A 19 -2.037 -1.683 3.037 1.00 0.00 C ATOM 277 C ILE A 19 -2.858 -1.523 1.770 1.00 0.00 C ATOM 278 O ILE A 19 -2.485 -0.758 0.879 1.00 0.00 O ATOM 279 CB ILE A 19 -2.591 -0.723 4.125 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.348 0.753 3.764 1.00 0.00 C ATOM 281 CG2 ILE A 19 -2.003 -1.052 5.491 1.00 0.00 C ATOM 282 CD1 ILE A 19 -0.949 1.256 4.062 1.00 0.00 C ATOM 0 H ILE A 19 -0.442 -0.726 2.074 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.120 -2.693 3.439 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.670 -0.873 4.171 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.551 0.891 2.702 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.064 1.369 4.308 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.406 -0.366 6.236 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -2.263 -2.075 5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.918 -0.951 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.871 2.305 3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.745 1.155 5.128 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.224 0.670 3.497 1.00 0.00 H new ATOM 294 N CYS A 20 -3.960 -2.249 1.681 1.00 0.00 N ATOM 295 CA CYS A 20 -4.814 -2.178 0.506 1.00 0.00 C ATOM 296 C CYS A 20 -5.514 -0.823 0.452 1.00 0.00 C ATOM 297 O CYS A 20 -6.236 -0.451 1.375 1.00 0.00 O ATOM 298 CB CYS A 20 -5.841 -3.312 0.529 1.00 0.00 C ATOM 299 SG CYS A 20 -6.568 -3.708 -1.095 1.00 0.00 S ATOM 0 H CYS A 20 -4.284 -2.891 2.404 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.199 -2.289 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.365 -4.208 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.643 -3.044 1.216 1.00 0.00 H new ATOM 304 N ARG A 21 -5.283 -0.085 -0.623 1.00 0.00 N ATOM 305 CA ARG A 21 -5.888 1.227 -0.795 1.00 0.00 C ATOM 306 C ARG A 21 -7.321 1.083 -1.308 1.00 0.00 C ATOM 307 O ARG A 21 -7.836 -0.026 -1.438 1.00 0.00 O ATOM 308 CB ARG A 21 -5.068 2.072 -1.772 1.00 0.00 C ATOM 309 CG ARG A 21 -3.590 2.187 -1.421 1.00 0.00 C ATOM 310 CD ARG A 21 -3.280 3.412 -0.565 1.00 0.00 C ATOM 311 NE ARG A 21 -3.508 3.192 0.865 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.072 4.028 1.819 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.409 5.130 1.491 1.00 0.00 N ATOM 314 NH2 ARG A 21 -3.295 3.766 3.099 1.00 0.00 N ATOM 0 H ARG A 21 -4.679 -0.374 -1.392 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.904 1.729 0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.159 1.642 -2.770 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.497 3.073 -1.816 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.276 1.289 -0.889 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.005 2.234 -2.340 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.241 3.701 -0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.896 4.246 -0.900 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.025 2.360 1.150 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.229 5.344 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.079 5.763 2.220 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.802 2.922 3.366 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.959 4.408 3.817 1.00 0.00 H new ATOM 328 N GLY A 22 -7.953 2.209 -1.604 1.00 0.00 N ATOM 329 CA GLY A 22 -9.318 2.196 -2.100 1.00 0.00 C ATOM 330 C GLY A 22 -9.439 1.641 -3.509 1.00 0.00 C ATOM 331 O GLY A 22 -10.499 1.162 -3.901 1.00 0.00 O ATOM 0 H GLY A 22 -7.544 3.138 -1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.936 1.601 -1.428 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.714 3.211 -2.081 1.00 0.00 H new ATOM 335 N ASN A 23 -8.359 1.723 -4.279 1.00 0.00 N ATOM 336 CA ASN A 23 -8.363 1.241 -5.662 1.00 0.00 C ATOM 337 C ASN A 23 -8.095 -0.264 -5.755 1.00 0.00 C ATOM 338 O ASN A 23 -7.765 -0.771 -6.827 1.00 0.00 O ATOM 339 CB ASN A 23 -7.328 2.006 -6.496 1.00 0.00 C ATOM 340 CG ASN A 23 -5.910 1.826 -5.986 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.598 2.167 -4.846 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.041 1.291 -6.828 1.00 0.00 N ATOM 0 H ASN A 23 -7.470 2.117 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.361 1.422 -6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.382 1.669 -7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.578 3.067 -6.493 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.073 1.148 -6.540 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.339 1.021 -7.765 1.00 0.00 H new ATOM 349 N GLY A 24 -8.261 -0.970 -4.641 1.00 0.00 N ATOM 350 CA GLY A 24 -8.060 -2.414 -4.620 1.00 0.00 C ATOM 351 C GLY A 24 -6.629 -2.838 -4.906 1.00 0.00 C ATOM 352 O GLY A 24 -6.387 -3.937 -5.413 1.00 0.00 O ATOM 0 H GLY A 24 -8.533 -0.567 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.355 -2.798 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.719 -2.874 -5.356 1.00 0.00 H new ATOM 356 N TYR A 25 -5.673 -1.987 -4.562 1.00 0.00 N ATOM 357 CA TYR A 25 -4.266 -2.304 -4.765 1.00 0.00 C ATOM 358 C TYR A 25 -3.455 -1.903 -3.552 1.00 0.00 C ATOM 359 O TYR A 25 -3.859 -1.047 -2.764 1.00 0.00 O ATOM 360 CB TYR A 25 -3.670 -1.626 -6.002 1.00 0.00 C ATOM 361 CG TYR A 25 -3.977 -2.308 -7.323 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.276 -2.409 -7.810 1.00 0.00 C ATOM 363 CD2 TYR A 25 -2.954 -2.863 -8.081 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.543 -3.045 -9.009 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.212 -3.496 -9.281 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.507 -3.586 -9.740 1.00 0.00 C ATOM 367 OH TYR A 25 -4.769 -4.229 -10.933 1.00 0.00 O ATOM 0 H TYR A 25 -5.845 -1.074 -4.142 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.218 -3.382 -4.920 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.037 -0.601 -6.047 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.588 -1.573 -5.882 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.090 -1.983 -7.242 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.936 -2.798 -7.725 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.558 -3.117 -9.371 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.402 -3.918 -9.857 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.999 -4.135 -11.531 1.00 0.00 H new ATOM 377 N CYS A 26 -2.315 -2.538 -3.423 1.00 0.00 N ATOM 378 CA CYS A 26 -1.402 -2.294 -2.324 1.00 0.00 C ATOM 379 C CYS A 26 -0.851 -0.884 -2.370 1.00 0.00 C ATOM 380 O CYS A 26 -0.427 -0.394 -3.420 1.00 0.00 O ATOM 381 CB CYS A 26 -0.233 -3.281 -2.350 1.00 0.00 C ATOM 382 SG CYS A 26 -0.686 -5.011 -2.003 1.00 0.00 S ATOM 0 H CYS A 26 -1.989 -3.245 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.971 -2.428 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.242 -3.234 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.510 -2.961 -1.620 1.00 0.00 H new ATOM 387 N GLY A 27 -0.843 -0.252 -1.219 1.00 0.00 N ATOM 388 CA GLY A 27 -0.322 1.079 -1.102 1.00 0.00 C ATOM 389 C GLY A 27 0.623 1.154 0.064 1.00 0.00 C ATOM 390 O GLY A 27 0.307 0.658 1.148 1.00 0.00 O ATOM 0 H GLY A 27 -1.196 -0.647 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.195 1.359 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.138 1.789 -0.967 1.00 0.00 H new ATOM 394 N SER A 28 1.781 1.748 -0.158 1.00 0.00 N ATOM 395 CA SER A 28 2.782 1.876 0.880 1.00 0.00 C ATOM 396 C SER A 28 2.242 2.703 2.036 1.00 0.00 C ATOM 397 O SER A 28 1.457 3.630 1.824 1.00 0.00 O ATOM 398 CB SER A 28 4.043 2.521 0.302 1.00 0.00 C ATOM 399 OG SER A 28 3.725 3.669 -0.472 1.00 0.00 O ATOM 0 H SER A 28 2.051 2.151 -1.055 1.00 0.00 H new ATOM 0 HA SER A 28 3.033 0.885 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.716 2.801 1.113 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.574 1.798 -0.317 1.00 0.00 H new ATOM 0 HG SER A 28 4.549 4.062 -0.828 1.00 0.00 H new ATOM 405 N GLY A 29 2.659 2.369 3.253 1.00 0.00 N ATOM 406 CA GLY A 29 2.210 3.099 4.426 1.00 0.00 C ATOM 407 C GLY A 29 2.850 4.470 4.522 1.00 0.00 C ATOM 408 O GLY A 29 3.317 4.879 5.585 1.00 0.00 O ATOM 0 H GLY A 29 3.303 1.602 3.449 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.126 3.207 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.446 2.525 5.322 1.00 0.00 H new ATOM 412 N SER A 30 2.866 5.181 3.403 1.00 0.00 N ATOM 413 CA SER A 30 3.442 6.510 3.331 1.00 0.00 C ATOM 414 C SER A 30 2.455 7.552 3.833 1.00 0.00 C ATOM 415 O SER A 30 2.620 8.749 3.605 1.00 0.00 O ATOM 416 CB SER A 30 3.857 6.808 1.889 1.00 0.00 C ATOM 417 OG SER A 30 4.587 5.720 1.341 1.00 0.00 O ATOM 0 H SER A 30 2.478 4.849 2.520 1.00 0.00 H new ATOM 0 HA SER A 30 4.323 6.551 3.971 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.972 7.000 1.283 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.465 7.712 1.860 1.00 0.00 H new ATOM 0 HG SER A 30 3.998 5.188 0.766 1.00 0.00 H new ATOM 423 N ASP A 31 1.448 7.075 4.542 1.00 0.00 N ATOM 424 CA ASP A 31 0.429 7.938 5.121 1.00 0.00 C ATOM 425 C ASP A 31 1.039 8.693 6.290 1.00 0.00 C ATOM 426 O ASP A 31 0.626 9.801 6.629 1.00 0.00 O ATOM 427 CB ASP A 31 -0.784 7.123 5.595 1.00 0.00 C ATOM 428 CG ASP A 31 -1.403 6.271 4.499 1.00 0.00 C ATOM 429 OD1 ASP A 31 -1.709 6.806 3.413 1.00 0.00 O ATOM 430 OD2 ASP A 31 -1.600 5.058 4.724 1.00 0.00 O ATOM 0 H ASP A 31 1.312 6.082 4.733 1.00 0.00 H new ATOM 0 HA ASP A 31 0.080 8.638 4.361 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.479 6.477 6.419 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.540 7.804 5.986 1.00 0.00 H new ATOM 435 N GLY A 32 2.043 8.068 6.896 1.00 0.00 N ATOM 436 CA GLY A 32 2.734 8.660 8.018 1.00 0.00 C ATOM 437 C GLY A 32 3.955 7.853 8.409 1.00 0.00 C ATOM 438 O GLY A 32 4.222 7.651 9.592 1.00 0.00 O ATOM 0 H GLY A 32 2.391 7.149 6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.035 9.677 7.766 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.056 8.730 8.868 1.00 0.00 H new ATOM 442 N GLY A 33 4.696 7.386 7.410 1.00 0.00 N ATOM 443 CA GLY A 33 5.883 6.598 7.672 1.00 0.00 C ATOM 444 C GLY A 33 6.564 6.142 6.397 1.00 0.00 C ATOM 445 O GLY A 33 6.054 6.373 5.299 1.00 0.00 O ATOM 0 H GLY A 33 4.494 7.540 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.583 7.186 8.265 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.614 5.727 8.269 1.00 0.00 H new ATOM 449 N VAL A 34 7.710 5.491 6.540 1.00 0.00 N ATOM 450 CA VAL A 34 8.457 4.994 5.398 1.00 0.00 C ATOM 451 C VAL A 34 8.114 3.533 5.131 1.00 0.00 C ATOM 452 O VAL A 34 8.187 2.689 6.023 1.00 0.00 O ATOM 453 CB VAL A 34 9.985 5.148 5.593 1.00 0.00 C ATOM 454 CG1 VAL A 34 10.385 6.614 5.524 1.00 0.00 C ATOM 455 CG2 VAL A 34 10.438 4.537 6.913 1.00 0.00 C ATOM 0 H VAL A 34 8.143 5.295 7.442 1.00 0.00 H new ATOM 0 HA VAL A 34 8.168 5.597 4.537 1.00 0.00 H new ATOM 0 HB VAL A 34 10.481 4.610 4.785 1.00 0.00 H new ATOM 0 HG11 VAL A 34 11.462 6.704 5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.109 7.021 4.551 1.00 0.00 H new ATOM 0 HG13 VAL A 34 9.870 7.169 6.308 1.00 0.00 H new ATOM 0 HG21 VAL A 34 11.516 4.661 7.021 1.00 0.00 H new ATOM 0 HG22 VAL A 34 9.931 5.037 7.738 1.00 0.00 H new ATOM 0 HG23 VAL A 34 10.192 3.475 6.926 1.00 0.00 H new TER 465 VAL A 34