USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 126 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 8 CYS SG : rot -87:sc= -1.9 USER MOD Set 1.2: A 10 CYS SG : rot -97:sc= -0.629 USER MOD Set 1.3: A 12 SER OG : rot 97:sc= 0.185 USER MOD Set 1.4: A 19 CYS SG : rot -154:sc= 0.261 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.408 K(o=-1.7,f=-5.2) USER MOD Single : A 5 ASN : amide:sc= 0.0532 X(o=0.053,f=-0.21) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -2.43 K(o=-2.4,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.353 -1.942 -1.836 1.00 0.00 N ATOM 42 CA GLY A 3 4.778 -0.985 -2.756 1.00 0.00 C ATOM 43 C GLY A 3 3.455 -0.457 -2.243 1.00 0.00 C ATOM 44 O GLY A 3 2.401 -0.979 -2.593 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.471 -0.156 -2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.632 -1.454 -3.729 1.00 0.00 H new ATOM 48 N ARG A 4 3.520 0.563 -1.389 1.00 0.00 N ATOM 49 CA ARG A 4 2.325 1.167 -0.787 1.00 0.00 C ATOM 50 C ARG A 4 1.140 1.227 -1.755 1.00 0.00 C ATOM 51 O ARG A 4 -0.014 1.170 -1.332 1.00 0.00 O ATOM 52 CB ARG A 4 2.622 2.572 -0.248 1.00 0.00 C ATOM 53 CG ARG A 4 3.773 3.290 -0.936 1.00 0.00 C ATOM 54 CD ARG A 4 4.533 4.165 0.042 1.00 0.00 C ATOM 55 NE ARG A 4 5.820 4.600 -0.493 1.00 0.00 N ATOM 56 CZ ARG A 4 5.967 5.616 -1.340 1.00 0.00 C ATOM 57 NH1 ARG A 4 4.909 6.303 -1.753 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.176 5.946 -1.777 1.00 0.00 N ATOM 0 H ARG A 4 4.396 0.995 -1.094 1.00 0.00 H new ATOM 0 HA ARG A 4 2.045 0.515 0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.723 3.181 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.843 2.498 0.817 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.450 2.559 -1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.388 3.901 -1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.930 5.039 0.290 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.694 3.616 0.970 1.00 0.00 H new ATOM 0 HE ARG A 4 6.656 4.095 -0.200 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.977 6.053 -1.421 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.028 7.081 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.992 5.421 -1.464 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.289 6.725 -2.426 1.00 0.00 H new ATOM 72 N ASN A 5 1.424 1.343 -3.049 1.00 0.00 N ATOM 73 CA ASN A 5 0.371 1.410 -4.061 1.00 0.00 C ATOM 74 C ASN A 5 -0.320 0.055 -4.256 1.00 0.00 C ATOM 75 O ASN A 5 -1.227 -0.070 -5.078 1.00 0.00 O ATOM 76 CB ASN A 5 0.950 1.891 -5.392 1.00 0.00 C ATOM 77 CG ASN A 5 -0.078 2.608 -6.244 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.095 3.836 -6.315 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.944 1.841 -6.897 1.00 0.00 N ATOM 0 H ASN A 5 2.372 1.393 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.377 2.120 -3.708 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.789 2.560 -5.200 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.343 1.037 -5.944 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.659 2.267 -7.486 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.893 0.826 -6.809 1.00 0.00 H new ATOM 86 N ASP A 6 0.113 -0.956 -3.503 1.00 0.00 N ATOM 87 CA ASP A 6 -0.462 -2.291 -3.603 1.00 0.00 C ATOM 88 C ASP A 6 -1.332 -2.597 -2.385 1.00 0.00 C ATOM 89 O ASP A 6 -1.028 -2.169 -1.272 1.00 0.00 O ATOM 90 CB ASP A 6 0.656 -3.333 -3.725 1.00 0.00 C ATOM 91 CG ASP A 6 0.146 -4.761 -3.667 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.202 -5.222 -2.559 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.093 -5.417 -4.728 1.00 0.00 O ATOM 0 H ASP A 6 0.862 -0.872 -2.816 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.090 -2.332 -4.493 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.186 -3.180 -4.665 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.378 -3.178 -2.923 1.00 0.00 H new ATOM 98 N PRO A 7 -2.430 -3.350 -2.580 1.00 0.00 N ATOM 99 CA PRO A 7 -3.345 -3.718 -1.497 1.00 0.00 C ATOM 100 C PRO A 7 -2.609 -4.221 -0.258 1.00 0.00 C ATOM 101 O PRO A 7 -1.848 -5.187 -0.325 1.00 0.00 O ATOM 102 CB PRO A 7 -4.204 -4.841 -2.106 1.00 0.00 C ATOM 103 CG PRO A 7 -3.598 -5.147 -3.439 1.00 0.00 C ATOM 104 CD PRO A 7 -2.871 -3.905 -3.863 1.00 0.00 C ATOM 0 HA PRO A 7 -3.927 -2.862 -1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.204 -5.723 -1.466 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.242 -4.524 -2.213 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.915 -5.994 -3.371 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.367 -5.415 -4.164 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.031 -4.130 -4.520 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.522 -3.217 -4.402 1.00 0.00 H new ATOM 112 N CYS A 8 -2.843 -3.554 0.872 1.00 0.00 N ATOM 113 CA CYS A 8 -2.213 -3.916 2.144 1.00 0.00 C ATOM 114 C CYS A 8 -2.124 -5.435 2.315 1.00 0.00 C ATOM 115 O CYS A 8 -3.090 -6.153 2.056 1.00 0.00 O ATOM 116 CB CYS A 8 -3.005 -3.312 3.307 1.00 0.00 C ATOM 117 SG CYS A 8 -2.019 -2.975 4.784 1.00 0.00 S ATOM 0 H CYS A 8 -3.470 -2.752 0.933 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.199 -3.516 2.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.467 -2.383 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.814 -3.992 3.572 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.974 -4.040 5.528 1.00 0.00 H new ATOM 122 N PRO A 9 -0.959 -5.947 2.754 1.00 0.00 N ATOM 123 CA PRO A 9 -0.753 -7.386 2.954 1.00 0.00 C ATOM 124 C PRO A 9 -1.637 -7.956 4.060 1.00 0.00 C ATOM 125 O PRO A 9 -1.860 -9.165 4.125 1.00 0.00 O ATOM 126 CB PRO A 9 0.725 -7.492 3.344 1.00 0.00 C ATOM 127 CG PRO A 9 1.082 -6.144 3.866 1.00 0.00 C ATOM 128 CD PRO A 9 0.249 -5.168 3.086 1.00 0.00 C ATOM 0 HA PRO A 9 -1.012 -7.956 2.062 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.880 -8.262 4.100 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.342 -7.759 2.486 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.873 -6.070 4.933 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.145 -5.943 3.734 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.008 -4.283 3.675 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.765 -4.824 2.190 1.00 0.00 H new ATOM 136 N CYS A 10 -2.138 -7.082 4.929 1.00 0.00 N ATOM 137 CA CYS A 10 -2.997 -7.507 6.031 1.00 0.00 C ATOM 138 C CYS A 10 -4.199 -8.294 5.516 1.00 0.00 C ATOM 139 O CYS A 10 -4.721 -9.170 6.206 1.00 0.00 O ATOM 140 CB CYS A 10 -3.469 -6.295 6.838 1.00 0.00 C ATOM 141 SG CYS A 10 -4.592 -5.197 5.940 1.00 0.00 S ATOM 0 H CYS A 10 -1.965 -6.078 4.892 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.413 -8.159 6.680 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.968 -6.646 7.741 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.597 -5.723 7.157 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.919 -4.204 5.438 1.00 0.00 H new ATOM 146 N GLY A 11 -4.634 -7.976 4.301 1.00 0.00 N ATOM 147 CA GLY A 11 -5.769 -8.663 3.716 1.00 0.00 C ATOM 148 C GLY A 11 -7.088 -7.987 4.039 1.00 0.00 C ATOM 149 O GLY A 11 -8.114 -8.651 4.187 1.00 0.00 O ATOM 0 H GLY A 11 -4.220 -7.254 3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.643 -8.709 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.793 -9.691 4.078 1.00 0.00 H new ATOM 153 N SER A 12 -7.060 -6.663 4.149 1.00 0.00 N ATOM 154 CA SER A 12 -8.263 -5.896 4.456 1.00 0.00 C ATOM 155 C SER A 12 -8.993 -5.492 3.179 1.00 0.00 C ATOM 156 O SER A 12 -10.154 -5.845 2.978 1.00 0.00 O ATOM 157 CB SER A 12 -7.906 -4.652 5.269 1.00 0.00 C ATOM 158 OG SER A 12 -7.888 -4.937 6.657 1.00 0.00 O ATOM 0 H SER A 12 -6.219 -6.099 4.030 1.00 0.00 H new ATOM 0 HA SER A 12 -8.926 -6.529 5.046 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.930 -4.279 4.959 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.629 -3.862 5.066 1.00 0.00 H new ATOM 0 HG SER A 12 -6.967 -5.111 6.943 1.00 0.00 H new ATOM 164 N GLY A 13 -8.303 -4.750 2.319 1.00 0.00 N ATOM 165 CA GLY A 13 -8.902 -4.310 1.073 1.00 0.00 C ATOM 166 C GLY A 13 -8.288 -3.026 0.553 1.00 0.00 C ATOM 167 O GLY A 13 -8.264 -2.784 -0.655 1.00 0.00 O ATOM 0 H GLY A 13 -7.340 -4.446 2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.788 -5.093 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.972 -4.163 1.220 1.00 0.00 H new ATOM 171 N LYS A 14 -7.790 -2.198 1.466 1.00 0.00 N ATOM 172 CA LYS A 14 -7.172 -0.930 1.094 1.00 0.00 C ATOM 173 C LYS A 14 -5.665 -1.088 0.925 1.00 0.00 C ATOM 174 O LYS A 14 -5.057 -1.988 1.504 1.00 0.00 O ATOM 175 CB LYS A 14 -7.465 0.136 2.153 1.00 0.00 C ATOM 176 CG LYS A 14 -8.905 0.129 2.640 1.00 0.00 C ATOM 177 CD LYS A 14 -9.339 1.508 3.117 1.00 0.00 C ATOM 178 CE LYS A 14 -10.263 2.180 2.114 1.00 0.00 C ATOM 179 NZ LYS A 14 -9.544 3.181 1.279 1.00 0.00 N ATOM 0 H LYS A 14 -7.802 -2.382 2.469 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.598 -0.615 0.141 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.801 -0.017 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.234 1.119 1.741 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.561 -0.202 1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.012 -0.589 3.453 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.846 1.419 4.078 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.460 2.132 3.278 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.710 1.423 1.469 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.080 2.670 2.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.209 3.616 0.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.139 3.917 1.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.781 2.710 0.753 1.00 0.00 H new ATOM 193 N LYS A 15 -5.067 -0.205 0.133 1.00 0.00 N ATOM 194 CA LYS A 15 -3.629 -0.245 -0.105 1.00 0.00 C ATOM 195 C LYS A 15 -2.867 0.115 1.165 1.00 0.00 C ATOM 196 O LYS A 15 -3.450 0.624 2.123 1.00 0.00 O ATOM 197 CB LYS A 15 -3.249 0.713 -1.236 1.00 0.00 C ATOM 198 CG LYS A 15 -3.787 0.294 -2.595 1.00 0.00 C ATOM 199 CD LYS A 15 -4.938 1.183 -3.040 1.00 0.00 C ATOM 200 CE LYS A 15 -6.284 0.528 -2.774 1.00 0.00 C ATOM 201 NZ LYS A 15 -7.225 0.709 -3.914 1.00 0.00 N ATOM 0 H LYS A 15 -5.555 0.546 -0.355 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.358 -1.259 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.622 1.709 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.163 0.784 -1.291 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.986 0.338 -3.333 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.123 -0.742 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.886 2.137 -2.515 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.842 1.399 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.139 -0.536 -2.588 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.722 0.953 -1.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.131 0.248 -3.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.383 1.724 -4.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.819 0.281 -4.771 1.00 0.00 H new ATOM 215 N TYR A 16 -1.563 -0.150 1.170 1.00 0.00 N ATOM 216 CA TYR A 16 -0.723 0.147 2.325 1.00 0.00 C ATOM 217 C TYR A 16 -1.005 1.548 2.866 1.00 0.00 C ATOM 218 O TYR A 16 -1.558 1.702 3.955 1.00 0.00 O ATOM 219 CB TYR A 16 0.752 0.018 1.945 1.00 0.00 C ATOM 220 CG TYR A 16 1.612 -0.611 3.016 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.150 -1.685 3.767 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.888 -0.127 3.278 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.935 -2.259 4.748 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.680 -0.697 4.257 1.00 0.00 C ATOM 225 CZ TYR A 16 3.198 -1.762 4.990 1.00 0.00 C ATOM 226 OH TYR A 16 3.983 -2.331 5.967 1.00 0.00 O ATOM 0 H TYR A 16 -1.065 -0.571 0.385 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.957 -0.572 3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.831 -0.577 1.035 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.145 1.008 1.714 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.161 -2.077 3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.267 0.708 2.707 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.561 -3.093 5.323 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.671 -0.311 4.447 1.00 0.00 H new ATOM 0 HH TYR A 16 4.843 -1.864 6.009 1.00 0.00 H new ATOM 236 N LYS A 17 -0.632 2.565 2.096 1.00 0.00 N ATOM 237 CA LYS A 17 -0.855 3.950 2.500 1.00 0.00 C ATOM 238 C LYS A 17 -2.325 4.187 2.845 1.00 0.00 C ATOM 239 O LYS A 17 -2.657 5.094 3.608 1.00 0.00 O ATOM 240 CB LYS A 17 -0.422 4.905 1.386 1.00 0.00 C ATOM 241 CG LYS A 17 -1.028 4.572 0.031 1.00 0.00 C ATOM 242 CD LYS A 17 -1.806 5.748 -0.540 1.00 0.00 C ATOM 243 CE LYS A 17 -2.476 5.386 -1.856 1.00 0.00 C ATOM 244 NZ LYS A 17 -1.530 5.465 -3.002 1.00 0.00 N ATOM 0 H LYS A 17 -0.175 2.457 1.191 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.255 4.143 3.389 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.703 5.922 1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.665 4.886 1.304 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.236 4.288 -0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.689 3.711 0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.561 6.069 0.178 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.133 6.591 -0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.883 4.377 -1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.316 6.058 -2.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.026 5.211 -3.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.161 6.434 -3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.741 4.805 -2.847 1.00 0.00 H new ATOM 258 N GLN A 18 -3.199 3.362 2.278 1.00 0.00 N ATOM 259 CA GLN A 18 -4.634 3.473 2.521 1.00 0.00 C ATOM 260 C GLN A 18 -5.086 2.513 3.613 1.00 0.00 C ATOM 261 O GLN A 18 -6.281 2.262 3.767 1.00 0.00 O ATOM 262 CB GLN A 18 -5.411 3.156 1.245 1.00 0.00 C ATOM 263 CG GLN A 18 -4.795 3.745 -0.015 1.00 0.00 C ATOM 264 CD GLN A 18 -5.083 5.226 -0.167 1.00 0.00 C ATOM 265 OE1 GLN A 18 -4.745 6.028 0.702 1.00 0.00 O ATOM 266 NE2 GLN A 18 -5.712 5.596 -1.277 1.00 0.00 N ATOM 0 H GLN A 18 -2.938 2.606 1.645 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.833 4.496 2.840 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.479 2.074 1.132 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.429 3.531 1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.716 3.588 0.005 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.178 3.213 -0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.974 4.897 -1.972 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.933 6.579 -1.434 1.00 0.00 H new ATOM 275 N CYS A 19 -4.136 1.954 4.354 1.00 0.00 N ATOM 276 CA CYS A 19 -4.475 1.003 5.399 1.00 0.00 C ATOM 277 C CYS A 19 -3.466 1.034 6.544 1.00 0.00 C ATOM 278 O CYS A 19 -3.754 1.558 7.620 1.00 0.00 O ATOM 279 CB CYS A 19 -4.557 -0.397 4.791 1.00 0.00 C ATOM 280 SG CYS A 19 -5.543 -1.569 5.752 1.00 0.00 S ATOM 0 H CYS A 19 -3.139 2.141 4.251 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.441 1.280 5.821 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.979 -0.321 3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.547 -0.793 4.682 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.134 -2.779 5.512 1.00 0.00 H new ATOM 285 N HIS A 20 -2.287 0.464 6.315 1.00 0.00 N ATOM 286 CA HIS A 20 -1.249 0.425 7.341 1.00 0.00 C ATOM 287 C HIS A 20 -0.002 1.186 6.898 1.00 0.00 C ATOM 288 O HIS A 20 0.662 1.831 7.709 1.00 0.00 O ATOM 289 CB HIS A 20 -0.886 -1.024 7.670 1.00 0.00 C ATOM 290 CG HIS A 20 -1.880 -1.698 8.564 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.741 -2.657 8.085 1.00 0.00 N ATOM 292 CD2 HIS A 20 -2.109 -1.518 9.887 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.470 -3.036 9.119 1.00 0.00 C ATOM 294 NE2 HIS A 20 -3.124 -2.374 10.233 1.00 0.00 N ATOM 0 H HIS A 20 -2.027 0.024 5.432 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.643 0.910 8.234 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.801 -1.589 6.742 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.094 -1.046 8.147 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.804 -3.004 7.128 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.592 -0.833 10.543 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.247 -3.785 9.073 1.00 0.00 H new