USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=7 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= -2.28 USER MOD Set 1.2: A 10 CYS SG : rot -103:sc= 1.37 USER MOD Set 1.3: A 12 SER OG : rot -75:sc= 1.6 USER MOD Set 1.4: A 19 CYS SG : rot 153:sc= 0.273 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.15 K(o=1.1,f=-0.85) USER MOD Single : A 5 ASN :FLIP amide:sc= 0.563 F(o=-0.82,f=0.56) 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= -0.0486 X(o=-0.049,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.401 -1.868 -1.832 1.00 0.00 N ATOM 42 CA GLY A 3 4.792 -0.961 -2.779 1.00 0.00 C ATOM 43 C GLY A 3 3.443 -0.476 -2.291 1.00 0.00 C ATOM 44 O GLY A 3 2.411 -1.021 -2.670 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.450 -0.107 -2.942 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.674 -1.461 -3.740 1.00 0.00 H new ATOM 48 N ARG A 4 3.462 0.537 -1.423 1.00 0.00 N ATOM 49 CA ARG A 4 2.240 1.102 -0.841 1.00 0.00 C ATOM 50 C ARG A 4 1.073 1.140 -1.832 1.00 0.00 C ATOM 51 O ARG A 4 -0.086 1.047 -1.432 1.00 0.00 O ATOM 52 CB ARG A 4 2.487 2.510 -0.282 1.00 0.00 C ATOM 53 CG ARG A 4 3.639 3.260 -0.932 1.00 0.00 C ATOM 54 CD ARG A 4 4.333 4.162 0.071 1.00 0.00 C ATOM 55 NE ARG A 4 5.628 4.632 -0.416 1.00 0.00 N ATOM 56 CZ ARG A 4 6.739 3.899 -0.393 1.00 0.00 C ATOM 57 NH1 ARG A 4 6.716 2.662 0.089 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.874 4.402 -0.856 1.00 0.00 N ATOM 0 H ARG A 4 4.319 0.988 -1.104 1.00 0.00 H new ATOM 0 HA ARG A 4 1.962 0.434 -0.026 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.577 3.098 -0.400 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.680 2.432 0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.355 2.549 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.266 3.855 -1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.696 5.019 0.289 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.473 3.622 1.008 1.00 0.00 H new ATOM 0 HE ARG A 4 5.684 5.577 -0.796 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.844 2.269 0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.570 2.105 0.104 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.896 5.351 -1.230 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.725 3.841 -0.838 1.00 0.00 H new ATOM 72 N ASN A 5 1.378 1.273 -3.119 1.00 0.00 N ATOM 73 CA ASN A 5 0.343 1.319 -4.149 1.00 0.00 C ATOM 74 C ASN A 5 -0.349 -0.038 -4.322 1.00 0.00 C ATOM 75 O ASN A 5 -1.259 -0.176 -5.139 1.00 0.00 O ATOM 76 CB ASN A 5 0.944 1.767 -5.483 1.00 0.00 C ATOM 77 CG ASN A 5 -0.094 2.356 -6.417 1.00 0.00 C ATOM 78 OD1 ASN A 5 0.078 3.626 -6.768 1.00 0.00 O flip ATOM 79 ND2 ASN A 5 -1.039 1.679 -6.820 1.00 0.00 N flip ATOM 0 H ASN A 5 2.331 1.351 -3.474 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.408 2.040 -3.826 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.723 2.507 -5.297 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.422 0.915 -5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.132 0.707 -6.525 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -1.729 2.090 -7.449 1.00 0.00 H new ATOM 86 N ASP A 6 0.085 -1.037 -3.555 1.00 0.00 N ATOM 87 CA ASP A 6 -0.493 -2.372 -3.629 1.00 0.00 C ATOM 88 C ASP A 6 -1.371 -2.647 -2.409 1.00 0.00 C ATOM 89 O ASP A 6 -1.069 -2.195 -1.305 1.00 0.00 O ATOM 90 CB ASP A 6 0.624 -3.419 -3.721 1.00 0.00 C ATOM 91 CG ASP A 6 0.109 -4.844 -3.629 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.147 -5.312 -2.500 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.038 -5.492 -4.687 1.00 0.00 O ATOM 0 H ASP A 6 0.838 -0.943 -2.874 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.116 -2.433 -4.522 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.158 -3.291 -4.663 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.344 -3.246 -2.921 1.00 0.00 H new ATOM 98 N PRO A 7 -2.470 -3.399 -2.591 1.00 0.00 N ATOM 99 CA PRO A 7 -3.390 -3.737 -1.504 1.00 0.00 C ATOM 100 C PRO A 7 -2.658 -4.229 -0.258 1.00 0.00 C ATOM 101 O PRO A 7 -1.903 -5.199 -0.313 1.00 0.00 O ATOM 102 CB PRO A 7 -4.264 -4.858 -2.094 1.00 0.00 C ATOM 103 CG PRO A 7 -3.648 -5.209 -3.411 1.00 0.00 C ATOM 104 CD PRO A 7 -2.908 -3.985 -3.863 1.00 0.00 C ATOM 0 HA PRO A 7 -3.962 -2.869 -1.176 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.289 -5.723 -1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.294 -4.524 -2.221 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.972 -6.058 -3.311 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.412 -5.493 -4.135 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.065 -4.234 -4.508 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.549 -3.306 -4.425 1.00 0.00 H new ATOM 112 N CYS A 8 -2.887 -3.545 0.864 1.00 0.00 N ATOM 113 CA CYS A 8 -2.257 -3.893 2.138 1.00 0.00 C ATOM 114 C CYS A 8 -2.167 -5.409 2.328 1.00 0.00 C ATOM 115 O CYS A 8 -3.135 -6.130 2.085 1.00 0.00 O ATOM 116 CB CYS A 8 -3.046 -3.273 3.294 1.00 0.00 C ATOM 117 SG CYS A 8 -2.088 -3.047 4.810 1.00 0.00 S ATOM 0 H CYS A 8 -3.510 -2.739 0.915 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.242 -3.495 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.435 -2.306 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.906 -3.906 3.512 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.137 -4.135 5.521 1.00 0.00 H new ATOM 122 N PRO A 9 -0.997 -5.914 2.763 1.00 0.00 N ATOM 123 CA PRO A 9 -0.787 -7.352 2.979 1.00 0.00 C ATOM 124 C PRO A 9 -1.672 -7.918 4.086 1.00 0.00 C ATOM 125 O PRO A 9 -1.890 -9.128 4.156 1.00 0.00 O ATOM 126 CB PRO A 9 0.690 -7.447 3.376 1.00 0.00 C ATOM 127 CG PRO A 9 1.042 -6.089 3.876 1.00 0.00 C ATOM 128 CD PRO A 9 0.212 -5.131 3.073 1.00 0.00 C ATOM 0 HA PRO A 9 -1.042 -7.931 2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.844 -8.203 4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.310 -7.727 2.525 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.827 -5.996 4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.106 -5.888 3.747 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.025 -4.231 3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.728 -4.811 2.168 1.00 0.00 H new ATOM 136 N CYS A 10 -2.179 -7.043 4.950 1.00 0.00 N ATOM 137 CA CYS A 10 -3.037 -7.470 6.052 1.00 0.00 C ATOM 138 C CYS A 10 -4.236 -8.264 5.538 1.00 0.00 C ATOM 139 O CYS A 10 -4.760 -9.135 6.233 1.00 0.00 O ATOM 140 CB CYS A 10 -3.513 -6.259 6.860 1.00 0.00 C ATOM 141 SG CYS A 10 -4.697 -5.202 5.994 1.00 0.00 S ATOM 0 H CYS A 10 -2.012 -6.038 4.909 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.451 -8.119 6.702 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.968 -6.611 7.786 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.646 -5.660 7.139 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.092 -4.135 5.564 1.00 0.00 H new ATOM 146 N GLY A 11 -4.663 -7.959 4.317 1.00 0.00 N ATOM 147 CA GLY A 11 -5.794 -8.653 3.731 1.00 0.00 C ATOM 148 C GLY A 11 -7.115 -7.969 4.027 1.00 0.00 C ATOM 149 O GLY A 11 -8.148 -8.626 4.150 1.00 0.00 O ATOM 0 H GLY A 11 -4.245 -7.243 3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.656 -8.718 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.825 -9.674 4.110 1.00 0.00 H new ATOM 153 N SER A 12 -7.081 -6.645 4.141 1.00 0.00 N ATOM 154 CA SER A 12 -8.284 -5.871 4.423 1.00 0.00 C ATOM 155 C SER A 12 -8.978 -5.454 3.130 1.00 0.00 C ATOM 156 O SER A 12 -10.185 -5.637 2.974 1.00 0.00 O ATOM 157 CB SER A 12 -7.937 -4.634 5.252 1.00 0.00 C ATOM 158 OG SER A 12 -6.965 -3.837 4.598 1.00 0.00 O ATOM 0 H SER A 12 -6.233 -6.086 4.042 1.00 0.00 H new ATOM 0 HA SER A 12 -8.966 -6.501 4.993 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.837 -4.045 5.426 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.563 -4.940 6.229 1.00 0.00 H new ATOM 0 HG SER A 12 -6.085 -4.261 4.680 1.00 0.00 H new ATOM 164 N GLY A 13 -8.206 -4.891 2.206 1.00 0.00 N ATOM 165 CA GLY A 13 -8.762 -4.455 0.940 1.00 0.00 C ATOM 166 C GLY A 13 -8.173 -3.138 0.471 1.00 0.00 C ATOM 167 O GLY A 13 -8.111 -2.871 -0.729 1.00 0.00 O ATOM 0 H GLY A 13 -7.205 -4.729 2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.581 -5.220 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.843 -4.352 1.037 1.00 0.00 H new ATOM 171 N LYS A 14 -7.740 -2.316 1.421 1.00 0.00 N ATOM 172 CA LYS A 14 -7.152 -1.021 1.101 1.00 0.00 C ATOM 173 C LYS A 14 -5.643 -1.140 0.914 1.00 0.00 C ATOM 174 O LYS A 14 -5.010 -2.038 1.467 1.00 0.00 O ATOM 175 CB LYS A 14 -7.459 -0.012 2.210 1.00 0.00 C ATOM 176 CG LYS A 14 -8.940 0.100 2.537 1.00 0.00 C ATOM 177 CD LYS A 14 -9.223 1.286 3.444 1.00 0.00 C ATOM 178 CE LYS A 14 -9.409 0.852 4.889 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.306 1.777 5.635 1.00 0.00 N ATOM 0 H LYS A 14 -7.785 -2.524 2.419 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.591 -0.672 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.917 -0.299 3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.086 0.968 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.511 0.203 1.614 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.277 -0.817 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.400 1.998 3.380 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.119 1.802 3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.824 -0.156 4.915 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.438 0.810 5.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.407 1.447 6.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.898 2.734 5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.240 1.798 5.179 1.00 0.00 H new ATOM 193 N LYS A 15 -5.075 -0.228 0.133 1.00 0.00 N ATOM 194 CA LYS A 15 -3.639 -0.231 -0.121 1.00 0.00 C ATOM 195 C LYS A 15 -2.872 0.181 1.131 1.00 0.00 C ATOM 196 O LYS A 15 -3.440 0.764 2.052 1.00 0.00 O ATOM 197 CB LYS A 15 -3.302 0.712 -1.278 1.00 0.00 C ATOM 198 CG LYS A 15 -3.852 0.250 -2.619 1.00 0.00 C ATOM 199 CD LYS A 15 -4.718 1.317 -3.270 1.00 0.00 C ATOM 200 CE LYS A 15 -6.197 0.977 -3.166 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.928 1.285 -4.426 1.00 0.00 N ATOM 0 H LYS A 15 -5.586 0.521 -0.334 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.341 -1.243 -0.393 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.697 1.703 -1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.219 0.809 -1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.026 -0.003 -3.283 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.438 -0.658 -2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.531 2.279 -2.793 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.441 1.422 -4.319 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.310 -0.081 -2.930 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.641 1.537 -2.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.932 1.039 -4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.842 2.299 -4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.521 0.732 -5.207 1.00 0.00 H new ATOM 215 N TYR A 16 -1.579 -0.131 1.161 1.00 0.00 N ATOM 216 CA TYR A 16 -0.731 0.202 2.303 1.00 0.00 C ATOM 217 C TYR A 16 -0.944 1.647 2.757 1.00 0.00 C ATOM 218 O TYR A 16 -1.390 1.897 3.876 1.00 0.00 O ATOM 219 CB TYR A 16 0.737 -0.014 1.939 1.00 0.00 C ATOM 220 CG TYR A 16 1.561 -0.636 3.041 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.055 -1.672 3.816 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.848 -0.186 3.304 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.809 -2.242 4.825 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.609 -0.751 4.310 1.00 0.00 C ATOM 225 CZ TYR A 16 3.084 -1.777 5.068 1.00 0.00 C ATOM 226 OH TYR A 16 3.838 -2.342 6.071 1.00 0.00 O ATOM 0 H TYR A 16 -1.094 -0.615 0.405 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.006 -0.455 3.128 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.791 -0.651 1.056 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.178 0.945 1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.057 -2.038 3.627 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.261 0.618 2.713 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.402 -3.047 5.419 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.609 -0.391 4.502 1.00 0.00 H new ATOM 0 HH TYR A 16 4.712 -1.901 6.111 1.00 0.00 H new ATOM 236 N LYS A 17 -0.616 2.592 1.881 1.00 0.00 N ATOM 237 CA LYS A 17 -0.765 4.013 2.188 1.00 0.00 C ATOM 238 C LYS A 17 -2.162 4.330 2.716 1.00 0.00 C ATOM 239 O LYS A 17 -2.353 5.303 3.444 1.00 0.00 O ATOM 240 CB LYS A 17 -0.477 4.853 0.943 1.00 0.00 C ATOM 241 CG LYS A 17 -1.253 4.405 -0.286 1.00 0.00 C ATOM 242 CD LYS A 17 -0.385 4.421 -1.536 1.00 0.00 C ATOM 243 CE LYS A 17 -0.866 5.459 -2.538 1.00 0.00 C ATOM 244 NZ LYS A 17 0.124 5.679 -3.628 1.00 0.00 N ATOM 0 H LYS A 17 -0.244 2.400 0.951 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.046 4.261 2.969 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.717 5.895 1.154 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.590 4.810 0.725 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.641 3.399 -0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.113 5.059 -0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.648 4.632 -1.260 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.395 3.435 -2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.814 5.136 -2.968 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.054 6.401 -2.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.241 6.393 -4.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.021 6.012 -3.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.285 4.786 -4.136 1.00 0.00 H new ATOM 258 N GLN A 18 -3.136 3.506 2.343 1.00 0.00 N ATOM 259 CA GLN A 18 -4.515 3.706 2.777 1.00 0.00 C ATOM 260 C GLN A 18 -4.791 2.976 4.085 1.00 0.00 C ATOM 261 O GLN A 18 -5.582 3.435 4.911 1.00 0.00 O ATOM 262 CB GLN A 18 -5.485 3.207 1.706 1.00 0.00 C ATOM 263 CG GLN A 18 -5.127 3.655 0.298 1.00 0.00 C ATOM 264 CD GLN A 18 -6.040 4.752 -0.214 1.00 0.00 C ATOM 265 OE1 GLN A 18 -6.024 5.874 0.290 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.843 4.431 -1.223 1.00 0.00 N ATOM 0 H GLN A 18 -2.997 2.694 1.742 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.661 4.775 2.935 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.514 2.118 1.734 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.488 3.559 1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.096 4.009 0.284 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.179 2.800 -0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.823 3.488 -1.611 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.479 5.128 -1.610 1.00 0.00 H new ATOM 275 N CYS A 19 -4.151 1.827 4.257 1.00 0.00 N ATOM 276 CA CYS A 19 -4.340 1.018 5.453 1.00 0.00 C ATOM 277 C CYS A 19 -3.139 1.138 6.403 1.00 0.00 C ATOM 278 O CYS A 19 -2.828 2.234 6.869 1.00 0.00 O ATOM 279 CB CYS A 19 -4.596 -0.435 5.040 1.00 0.00 C ATOM 280 SG CYS A 19 -5.317 -1.462 6.342 1.00 0.00 S ATOM 0 H CYS A 19 -3.495 1.434 3.582 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.207 1.384 6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.261 -0.443 4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.654 -0.881 4.721 1.00 0.00 H new ATOM 0 HG CYS A 19 -6.011 -2.421 5.804 1.00 0.00 H new ATOM 285 N HIS A 20 -2.468 0.021 6.698 1.00 0.00 N ATOM 286 CA HIS A 20 -1.318 0.037 7.599 1.00 0.00 C ATOM 287 C HIS A 20 -0.281 1.066 7.156 1.00 0.00 C ATOM 288 O HIS A 20 0.230 1.835 7.970 1.00 0.00 O ATOM 289 CB HIS A 20 -0.677 -1.351 7.665 1.00 0.00 C ATOM 290 CG HIS A 20 -1.386 -2.294 8.589 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.492 -3.000 8.182 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.109 -2.608 9.878 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.862 -3.723 9.223 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.055 -3.519 10.275 1.00 0.00 N ATOM 0 H HIS A 20 -2.702 -0.900 6.327 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.675 0.317 8.590 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.658 -1.782 6.664 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.359 -1.249 7.988 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.936 -2.972 7.264 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.300 -2.217 10.477 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.708 -4.394 9.227 1.00 0.00 H new