USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 1 ALA N :NH3+ 137:sc= 0.00662 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot 149:sc= -0.104 USER MOD Set 1.3: A 10 CYS SG : rot -9:sc= -0.459 USER MOD Set 1.4: A 19 HIS :FLIP no HD1:sc= -5.85 F(o=-22!,f=-17) USER MOD Set 1.5: A 22 HIS : no HD1:sc= -5.46! C(o=-17!,f=-24!) USER MOD Set 1.6: A 23 CYS SG : rot -177:sc= -5.32! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= -0.0173 (180deg=-0.0234) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -168:sc= -0.974 (180deg=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.722 4.860 3.910 1.00 0.00 N ATOM 2 CA ALA A 1 -2.017 3.572 4.591 1.00 0.00 C ATOM 3 C ALA A 1 -2.659 2.579 3.629 1.00 0.00 C ATOM 4 O ALA A 1 -3.519 2.944 2.827 1.00 0.00 O ATOM 5 CB ALA A 1 -2.924 3.807 5.789 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.990 5.650 4.531 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.705 4.916 3.698 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.264 4.917 3.024 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.075 3.147 4.938 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.133 2.856 6.279 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.431 4.478 6.493 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.859 4.256 5.455 1.00 0.00 H new ATOM 13 N VAL A 2 -2.235 1.323 3.713 1.00 0.00 N ATOM 14 CA VAL A 2 -2.769 0.275 2.850 1.00 0.00 C ATOM 15 C VAL A 2 -4.279 0.138 3.022 1.00 0.00 C ATOM 16 O VAL A 2 -4.987 -0.245 2.090 1.00 0.00 O ATOM 17 CB VAL A 2 -2.099 -1.083 3.137 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.374 -1.529 4.565 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.571 -2.134 2.142 1.00 0.00 C ATOM 0 H VAL A 2 -1.523 1.005 4.370 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.551 0.566 1.823 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.022 -0.964 3.022 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.892 -2.490 4.745 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.979 -0.788 5.260 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.449 -1.629 4.714 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.087 -3.086 2.361 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.652 -2.250 2.221 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.313 -1.820 1.131 1.00 0.00 H new ATOM 29 N SER A 3 -4.766 0.452 4.217 1.00 0.00 N ATOM 30 CA SER A 3 -6.192 0.364 4.510 1.00 0.00 C ATOM 31 C SER A 3 -6.993 1.276 3.587 1.00 0.00 C ATOM 32 O SER A 3 -8.137 0.978 3.244 1.00 0.00 O ATOM 33 CB SER A 3 -6.458 0.734 5.970 1.00 0.00 C ATOM 34 OG SER A 3 -6.443 -0.415 6.799 1.00 0.00 O ATOM 0 H SER A 3 -4.194 0.770 4.999 1.00 0.00 H new ATOM 0 HA SER A 3 -6.510 -0.665 4.340 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.704 1.443 6.312 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.424 1.232 6.052 1.00 0.00 H new ATOM 0 HG SER A 3 -6.614 -0.151 7.727 1.00 0.00 H new ATOM 40 N ALA A 4 -6.386 2.389 3.188 1.00 0.00 N ATOM 41 CA ALA A 4 -7.042 3.345 2.305 1.00 0.00 C ATOM 42 C ALA A 4 -6.370 3.383 0.936 1.00 0.00 C ATOM 43 O ALA A 4 -6.416 4.397 0.240 1.00 0.00 O ATOM 44 CB ALA A 4 -7.042 4.730 2.933 1.00 0.00 C ATOM 0 H ALA A 4 -5.439 2.651 3.463 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.073 3.021 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.535 5.434 2.262 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.576 4.699 3.883 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.015 5.052 3.105 1.00 0.00 H new ATOM 50 N CYS A 5 -5.749 2.272 0.554 1.00 0.00 N ATOM 51 CA CYS A 5 -5.069 2.181 -0.732 1.00 0.00 C ATOM 52 C CYS A 5 -6.076 2.132 -1.877 1.00 0.00 C ATOM 53 O CYS A 5 -7.172 1.589 -1.732 1.00 0.00 O ATOM 54 CB CYS A 5 -4.169 0.941 -0.769 1.00 0.00 C ATOM 55 SG CYS A 5 -3.438 0.584 -2.399 1.00 0.00 S ATOM 0 H CYS A 5 -5.703 1.423 1.117 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.452 3.071 -0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.365 1.070 -0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.750 0.076 -0.449 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.274 0.027 -2.240 1.00 0.00 H new ATOM 60 N ALA A 6 -5.693 2.701 -3.014 1.00 0.00 N ATOM 61 CA ALA A 6 -6.557 2.721 -4.188 1.00 0.00 C ATOM 62 C ALA A 6 -6.032 1.784 -5.271 1.00 0.00 C ATOM 63 O ALA A 6 -6.786 1.333 -6.133 1.00 0.00 O ATOM 64 CB ALA A 6 -6.679 4.139 -4.727 1.00 0.00 C ATOM 0 H ALA A 6 -4.789 3.155 -3.148 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.545 2.371 -3.889 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.327 4.141 -5.604 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.106 4.785 -3.959 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.692 4.509 -5.005 1.00 0.00 H new ATOM 70 N LEU A 7 -4.734 1.495 -5.223 1.00 0.00 N ATOM 71 CA LEU A 7 -4.111 0.611 -6.203 1.00 0.00 C ATOM 72 C LEU A 7 -4.698 -0.798 -6.118 1.00 0.00 C ATOM 73 O LEU A 7 -4.922 -1.319 -5.025 1.00 0.00 O ATOM 74 CB LEU A 7 -2.597 0.558 -5.984 1.00 0.00 C ATOM 75 CG LEU A 7 -1.800 1.643 -6.709 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.365 1.679 -6.206 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.833 1.412 -8.212 1.00 0.00 C ATOM 0 H LEU A 7 -4.095 1.860 -4.517 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.314 1.011 -7.196 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.397 0.634 -4.915 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.232 -0.417 -6.308 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.261 2.608 -6.498 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.186 2.457 -6.734 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.359 1.892 -5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.108 0.714 -6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.261 2.193 -8.713 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.397 0.440 -8.440 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.865 1.438 -8.561 1.00 0.00 H new ATOM 89 N PRO A 8 -4.954 -1.437 -7.274 1.00 0.00 N ATOM 90 CA PRO A 8 -5.514 -2.788 -7.321 1.00 0.00 C ATOM 91 C PRO A 8 -4.463 -3.862 -7.056 1.00 0.00 C ATOM 92 O PRO A 8 -3.368 -3.823 -7.617 1.00 0.00 O ATOM 93 CB PRO A 8 -6.036 -2.892 -8.752 1.00 0.00 C ATOM 94 CG PRO A 8 -5.128 -2.016 -9.544 1.00 0.00 C ATOM 95 CD PRO A 8 -4.719 -0.891 -8.627 1.00 0.00 C ATOM 0 HA PRO A 8 -6.276 -2.946 -6.557 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.008 -3.921 -9.111 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.071 -2.558 -8.822 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -4.257 -2.571 -9.891 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.634 -1.631 -10.430 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.674 -0.616 -8.772 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.312 0.006 -8.805 1.00 0.00 H new ATOM 103 N LYS A 9 -4.804 -4.819 -6.199 1.00 0.00 N ATOM 104 CA LYS A 9 -3.888 -5.904 -5.861 1.00 0.00 C ATOM 105 C LYS A 9 -2.579 -5.358 -5.299 1.00 0.00 C ATOM 106 O LYS A 9 -1.518 -5.958 -5.474 1.00 0.00 O ATOM 107 CB LYS A 9 -3.607 -6.765 -7.094 1.00 0.00 C ATOM 108 CG LYS A 9 -4.805 -7.581 -7.552 1.00 0.00 C ATOM 109 CD LYS A 9 -4.755 -8.998 -7.006 1.00 0.00 C ATOM 110 CE LYS A 9 -5.026 -9.030 -5.511 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.768 -9.117 -4.719 1.00 0.00 N ATOM 0 H LYS A 9 -5.707 -4.866 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.361 -6.520 -5.096 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.283 -6.120 -7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.780 -7.441 -6.874 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.724 -7.096 -7.224 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.832 -7.610 -8.641 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.490 -9.614 -7.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.776 -9.433 -7.209 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.575 -8.134 -5.223 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.662 -9.883 -5.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.996 -9.119 -3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.264 -9.994 -4.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.164 -8.299 -4.936 1.00 0.00 H new ATOM 125 N CYS A 10 -2.662 -4.216 -4.624 1.00 0.00 N ATOM 126 CA CYS A 10 -1.486 -3.586 -4.036 1.00 0.00 C ATOM 127 C CYS A 10 -0.918 -4.440 -2.906 1.00 0.00 C ATOM 128 O CYS A 10 0.280 -4.725 -2.873 1.00 0.00 O ATOM 129 CB CYS A 10 -1.841 -2.196 -3.509 1.00 0.00 C ATOM 130 SG CYS A 10 -0.493 -0.978 -3.650 1.00 0.00 S ATOM 0 H CYS A 10 -3.533 -3.708 -4.471 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.727 -3.492 -4.813 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.710 -1.824 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.132 -2.280 -2.462 1.00 0.00 H new ATOM 0 HG CYS A 10 0.601 -1.581 -4.008 1.00 0.00 H new ATOM 135 N ALA A 11 -1.785 -4.843 -1.983 1.00 0.00 N ATOM 136 CA ALA A 11 -1.369 -5.662 -0.851 1.00 0.00 C ATOM 137 C ALA A 11 -0.708 -6.954 -1.317 1.00 0.00 C ATOM 138 O ALA A 11 -1.356 -7.815 -1.913 1.00 0.00 O ATOM 139 CB ALA A 11 -2.563 -5.970 0.041 1.00 0.00 C ATOM 0 H ALA A 11 -2.779 -4.616 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.634 -5.098 -0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.240 -6.582 0.883 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.990 -5.038 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.316 -6.510 -0.533 1.00 0.00 H new ATOM 145 N ALA A 12 0.586 -7.082 -1.044 1.00 0.00 N ATOM 146 CA ALA A 12 1.337 -8.269 -1.437 1.00 0.00 C ATOM 147 C ALA A 12 1.307 -9.327 -0.338 1.00 0.00 C ATOM 148 O ALA A 12 1.398 -10.523 -0.614 1.00 0.00 O ATOM 149 CB ALA A 12 2.773 -7.896 -1.774 1.00 0.00 C ATOM 0 H ALA A 12 1.137 -6.378 -0.552 1.00 0.00 H new ATOM 0 HA ALA A 12 0.864 -8.691 -2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.323 -8.791 -2.066 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.780 -7.182 -2.597 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.247 -7.448 -0.901 1.00 0.00 H new ATOM 155 N ALA A 13 1.180 -8.879 0.907 1.00 0.00 N ATOM 156 CA ALA A 13 1.138 -9.789 2.045 1.00 0.00 C ATOM 157 C ALA A 13 0.782 -9.047 3.329 1.00 0.00 C ATOM 158 O ALA A 13 1.275 -9.380 4.406 1.00 0.00 O ATOM 159 CB ALA A 13 2.472 -10.503 2.197 1.00 0.00 C ATOM 0 H ALA A 13 1.104 -7.892 1.153 1.00 0.00 H new ATOM 0 HA ALA A 13 0.361 -10.530 1.859 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.427 -11.180 3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.685 -11.073 1.293 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.262 -9.769 2.357 1.00 0.00 H new ATOM 165 N ALA A 14 -0.079 -8.041 3.207 1.00 0.00 N ATOM 166 CA ALA A 14 -0.502 -7.254 4.358 1.00 0.00 C ATOM 167 C ALA A 14 0.680 -6.526 4.990 1.00 0.00 C ATOM 168 O ALA A 14 0.982 -6.715 6.169 1.00 0.00 O ATOM 169 CB ALA A 14 -1.190 -8.143 5.382 1.00 0.00 C ATOM 0 H ALA A 14 -0.497 -7.753 2.322 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.213 -6.503 4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.500 -7.541 6.236 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.065 -8.609 4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.498 -8.917 5.715 1.00 0.00 H new ATOM 175 N ASN A 15 1.347 -5.692 4.199 1.00 0.00 N ATOM 176 CA ASN A 15 2.497 -4.934 4.680 1.00 0.00 C ATOM 177 C ASN A 15 2.436 -3.495 4.203 1.00 0.00 C ATOM 178 O ASN A 15 2.828 -3.172 3.082 1.00 0.00 O ATOM 179 CB ASN A 15 3.801 -5.589 4.223 1.00 0.00 C ATOM 180 CG ASN A 15 4.885 -5.513 5.280 1.00 0.00 C ATOM 181 OD1 ASN A 15 5.057 -4.486 5.938 1.00 0.00 O ATOM 182 ND2 ASN A 15 5.627 -6.603 5.447 1.00 0.00 N ATOM 0 H ASN A 15 1.111 -5.524 3.221 1.00 0.00 H new ATOM 0 HA ASN A 15 2.469 -4.935 5.770 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.612 -6.633 3.974 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.150 -5.102 3.312 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.373 -6.610 6.142 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.450 -7.432 4.880 1.00 0.00 H new ATOM 189 N VAL A 16 1.946 -2.640 5.085 1.00 0.00 N ATOM 190 CA VAL A 16 1.821 -1.219 4.814 1.00 0.00 C ATOM 191 C VAL A 16 3.089 -0.663 4.163 1.00 0.00 C ATOM 192 O VAL A 16 3.018 0.087 3.188 1.00 0.00 O ATOM 193 CB VAL A 16 1.527 -0.475 6.131 1.00 0.00 C ATOM 194 CG1 VAL A 16 2.087 0.943 6.121 1.00 0.00 C ATOM 195 CG2 VAL A 16 0.030 -0.458 6.405 1.00 0.00 C ATOM 0 H VAL A 16 1.623 -2.914 6.013 1.00 0.00 H new ATOM 0 HA VAL A 16 0.999 -1.069 4.115 1.00 0.00 H new ATOM 0 HB VAL A 16 2.029 -1.015 6.934 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.857 1.432 7.068 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.168 0.906 5.984 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.637 1.506 5.304 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.163 0.071 7.338 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.484 0.049 5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.337 -1.481 6.485 1.00 0.00 H new ATOM 205 N ALA A 17 4.244 -1.036 4.704 1.00 0.00 N ATOM 206 CA ALA A 17 5.520 -0.574 4.170 1.00 0.00 C ATOM 207 C ALA A 17 5.629 -0.884 2.682 1.00 0.00 C ATOM 208 O ALA A 17 5.947 -0.009 1.877 1.00 0.00 O ATOM 209 CB ALA A 17 6.674 -1.208 4.932 1.00 0.00 C ATOM 0 H ALA A 17 4.323 -1.656 5.510 1.00 0.00 H new ATOM 0 HA ALA A 17 5.572 0.507 4.296 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.619 -0.853 4.522 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.609 -0.933 5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.621 -2.292 4.836 1.00 0.00 H new ATOM 215 N ALA A 18 5.352 -2.132 2.323 1.00 0.00 N ATOM 216 CA ALA A 18 5.408 -2.553 0.929 1.00 0.00 C ATOM 217 C ALA A 18 4.413 -1.761 0.085 1.00 0.00 C ATOM 218 O ALA A 18 4.566 -1.648 -1.130 1.00 0.00 O ATOM 219 CB ALA A 18 5.133 -4.045 0.815 1.00 0.00 C ATOM 0 H ALA A 18 5.087 -2.869 2.977 1.00 0.00 H new ATOM 0 HA ALA A 18 6.411 -2.354 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.178 -4.344 -0.232 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.882 -4.597 1.383 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.142 -4.264 1.212 1.00 0.00 H new ATOM 225 N HIS A 19 3.393 -1.214 0.742 1.00 0.00 N ATOM 226 CA HIS A 19 2.373 -0.430 0.058 1.00 0.00 C ATOM 227 C HIS A 19 2.756 1.051 -0.011 1.00 0.00 C ATOM 228 O HIS A 19 2.935 1.603 -1.093 1.00 0.00 O ATOM 229 CB HIS A 19 1.015 -0.607 0.755 1.00 0.00 C ATOM 230 CG HIS A 19 0.133 0.602 0.679 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.117 1.531 1.634 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.526 0.962 -0.475 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.928 2.476 1.067 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.141 2.091 -0.198 1.00 0.00 N flip ATOM 0 H HIS A 19 3.253 -1.301 1.749 1.00 0.00 H new ATOM 0 HA HIS A 19 2.296 -0.796 -0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.495 -1.453 0.306 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.185 -0.856 1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.536 0.428 -1.414 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.320 3.361 1.546 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.711 2.610 -0.866 1.00 0.00 H new ATOM 242 N MET A 20 2.868 1.693 1.145 1.00 0.00 N ATOM 243 CA MET A 20 3.214 3.113 1.199 1.00 0.00 C ATOM 244 C MET A 20 4.445 3.434 0.348 1.00 0.00 C ATOM 245 O MET A 20 4.640 4.575 -0.069 1.00 0.00 O ATOM 246 CB MET A 20 3.457 3.543 2.647 1.00 0.00 C ATOM 247 CG MET A 20 2.973 4.951 2.953 1.00 0.00 C ATOM 248 SD MET A 20 2.906 5.292 4.722 1.00 0.00 S ATOM 249 CE MET A 20 2.488 7.032 4.716 1.00 0.00 C ATOM 0 H MET A 20 2.725 1.257 2.056 1.00 0.00 H new ATOM 0 HA MET A 20 2.371 3.670 0.789 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.955 2.842 3.314 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.524 3.480 2.862 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.635 5.671 2.473 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.982 5.092 2.522 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.410 7.391 5.742 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.264 7.591 4.194 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.534 7.175 4.208 1.00 0.00 H new ATOM 259 N THR A 21 5.279 2.426 0.102 1.00 0.00 N ATOM 260 CA THR A 21 6.493 2.609 -0.690 1.00 0.00 C ATOM 261 C THR A 21 6.199 3.256 -2.045 1.00 0.00 C ATOM 262 O THR A 21 7.081 3.868 -2.650 1.00 0.00 O ATOM 263 CB THR A 21 7.194 1.265 -0.899 1.00 0.00 C ATOM 264 OG1 THR A 21 8.448 1.447 -1.531 1.00 0.00 O ATOM 265 CG2 THR A 21 6.392 0.295 -1.739 1.00 0.00 C ATOM 0 H THR A 21 5.136 1.474 0.440 1.00 0.00 H new ATOM 0 HA THR A 21 7.147 3.281 -0.134 1.00 0.00 H new ATOM 0 HB THR A 21 7.312 0.843 0.099 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.881 0.577 -1.655 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.947 -0.637 -1.848 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.438 0.095 -1.252 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.213 0.728 -2.723 1.00 0.00 H new ATOM 273 N HIS A 22 4.965 3.118 -2.523 1.00 0.00 N ATOM 274 CA HIS A 22 4.577 3.691 -3.811 1.00 0.00 C ATOM 275 C HIS A 22 3.338 4.558 -3.670 1.00 0.00 C ATOM 276 O HIS A 22 3.182 5.564 -4.361 1.00 0.00 O ATOM 277 CB HIS A 22 4.298 2.585 -4.833 1.00 0.00 C ATOM 278 CG HIS A 22 3.634 1.371 -4.252 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.194 0.114 -4.329 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.461 1.217 -3.579 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.402 -0.757 -3.733 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.346 -0.115 -3.268 1.00 0.00 N ATOM 0 H HIS A 22 4.219 2.617 -2.041 1.00 0.00 H new ATOM 0 HA HIS A 22 5.407 4.306 -4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.667 2.987 -5.626 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.239 2.286 -5.295 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.754 1.996 -3.336 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.587 -1.817 -3.641 1.00 0.00 H new ATOM 0 HE2 HIS A 22 1.570 -0.540 -2.760 1.00 0.00 H new ATOM 291 N CYS A 23 2.455 4.143 -2.782 1.00 0.00 N ATOM 292 CA CYS A 23 1.213 4.845 -2.543 1.00 0.00 C ATOM 293 C CYS A 23 1.408 5.989 -1.554 1.00 0.00 C ATOM 294 O CYS A 23 1.474 5.774 -0.343 1.00 0.00 O ATOM 295 CB CYS A 23 0.192 3.851 -2.009 1.00 0.00 C ATOM 296 SG CYS A 23 -0.698 2.915 -3.300 1.00 0.00 S ATOM 0 H CYS A 23 2.580 3.310 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 23 0.859 5.280 -3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.700 3.146 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.535 4.388 -1.400 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.580 2.139 -2.743 1.00 0.00 H new ATOM 301 N ALA A 24 1.499 7.208 -2.077 1.00 0.00 N ATOM 302 CA ALA A 24 1.686 8.387 -1.241 1.00 0.00 C ATOM 303 C ALA A 24 1.308 9.658 -1.993 1.00 0.00 C ATOM 304 O ALA A 24 1.947 10.699 -1.835 1.00 0.00 O ATOM 305 CB ALA A 24 3.125 8.467 -0.756 1.00 0.00 C ATOM 0 H ALA A 24 1.446 7.404 -3.077 1.00 0.00 H new ATOM 0 HA ALA A 24 1.028 8.298 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.250 9.352 -0.133 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.363 7.577 -0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 24 3.795 8.529 -1.613 1.00 0.00 H new ATOM 311 N LYS A 25 0.263 9.568 -2.809 1.00 0.00 N ATOM 312 CA LYS A 25 -0.201 10.712 -3.587 1.00 0.00 C ATOM 313 C LYS A 25 -1.675 10.991 -3.316 1.00 0.00 C ATOM 314 O LYS A 25 -2.187 10.513 -2.281 1.00 0.00 O ATOM 315 CB LYS A 25 0.017 10.463 -5.080 1.00 0.00 C ATOM 316 CG LYS A 25 0.277 11.731 -5.877 1.00 0.00 C ATOM 317 CD LYS A 25 0.499 11.427 -7.349 1.00 0.00 C ATOM 318 CE LYS A 25 -0.800 11.506 -8.137 1.00 0.00 C ATOM 319 NZ LYS A 25 -1.837 10.591 -7.588 1.00 0.00 N ATOM 320 OXT LYS A 25 -2.306 11.685 -4.139 1.00 1.00 O ATOM 0 H LYS A 25 -0.279 8.715 -2.949 1.00 0.00 H new ATOM 0 HA LYS A 25 0.378 11.585 -3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.861 9.785 -5.207 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.860 9.961 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.568 12.410 -5.768 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.151 12.243 -5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.220 12.132 -7.762 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.930 10.431 -7.455 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.173 12.530 -8.120 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.608 11.254 -9.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.627 10.519 -8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.424 9.649 -7.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.186 10.965 -6.682 1.00 0.00 H new