USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=8 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 15 LYS NZ :NH3+ -147:sc= 0.118 (180deg=0) USER MOD Set 1.2: A 18 GLN : amide:sc= 0.141 K(o=0.26,f=-2.7) USER MOD Set 2.1: A 8 CYS SG : rot -88:sc= -2.06 USER MOD Set 2.2: A 10 CYS SG : rot -101:sc= -0.142 USER MOD Set 2.3: A 12 SER OG : rot -95:sc= 0.193 USER MOD Set 2.4: A 14 LYS NZ :NH3+ -174:sc= 0.785 (180deg=0) USER MOD Set 2.5: A 19 CYS SG : rot -160:sc= 0.754 USER MOD Set 2.6: A 20 HIS : no HE2:sc= 0.316 K(o=-0.15,f=-3.4) USER MOD Single : A 5 ASN : amide:sc= -0.0106 X(o=-0.011,f=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 ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.348 -1.901 -1.762 1.00 0.00 N ATOM 42 CA GLY A 3 4.767 -0.984 -2.718 1.00 0.00 C ATOM 43 C GLY A 3 3.414 -0.487 -2.256 1.00 0.00 C ATOM 44 O GLY A 3 2.386 -1.050 -2.621 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.437 -0.137 -2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.664 -1.480 -3.683 1.00 0.00 H new ATOM 48 N ARG A 4 3.422 0.558 -1.427 1.00 0.00 N ATOM 49 CA ARG A 4 2.192 1.139 -0.876 1.00 0.00 C ATOM 50 C ARG A 4 1.037 1.140 -1.881 1.00 0.00 C ATOM 51 O ARG A 4 -0.128 1.061 -1.492 1.00 0.00 O ATOM 52 CB ARG A 4 2.429 2.565 -0.363 1.00 0.00 C ATOM 53 CG ARG A 4 3.586 3.297 -1.024 1.00 0.00 C ATOM 54 CD ARG A 4 4.267 4.233 -0.043 1.00 0.00 C ATOM 55 NE ARG A 4 5.461 4.853 -0.614 1.00 0.00 N ATOM 56 CZ ARG A 4 6.143 5.830 -0.020 1.00 0.00 C ATOM 57 NH1 ARG A 4 5.755 6.299 1.159 1.00 0.00 N ATOM 58 NH2 ARG A 4 7.218 6.339 -0.608 1.00 0.00 N ATOM 0 H ARG A 4 4.275 1.025 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 4 1.907 0.499 -0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 4 1.518 3.145 -0.511 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.610 2.524 0.711 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.308 2.575 -1.405 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.221 3.864 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 4 3.566 5.010 0.262 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.541 3.680 0.855 1.00 0.00 H new ATOM 0 HE ARG A 4 5.791 4.518 -1.519 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.930 5.911 1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.282 7.048 1.609 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.521 5.982 -1.514 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.741 7.088 -0.154 1.00 0.00 H new ATOM 72 N ASN A 5 1.358 1.226 -3.168 1.00 0.00 N ATOM 73 CA ASN A 5 0.337 1.233 -4.212 1.00 0.00 C ATOM 74 C ASN A 5 -0.334 -0.137 -4.360 1.00 0.00 C ATOM 75 O ASN A 5 -1.218 -0.312 -5.200 1.00 0.00 O ATOM 76 CB ASN A 5 0.953 1.655 -5.548 1.00 0.00 C ATOM 77 CG ASN A 5 -0.042 2.366 -6.443 1.00 0.00 C ATOM 78 OD1 ASN A 5 -0.231 3.579 -6.341 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.685 1.614 -7.328 1.00 0.00 N ATOM 0 H ASN A 5 2.315 1.292 -3.514 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.428 1.951 -3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.804 2.311 -5.362 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.336 0.774 -6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.366 2.038 -7.958 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -0.498 0.613 -7.378 1.00 0.00 H new ATOM 86 N ASP A 6 0.087 -1.105 -3.547 1.00 0.00 N ATOM 87 CA ASP A 6 -0.473 -2.449 -3.596 1.00 0.00 C ATOM 88 C ASP A 6 -1.342 -2.714 -2.367 1.00 0.00 C ATOM 89 O ASP A 6 -1.038 -2.243 -1.272 1.00 0.00 O ATOM 90 CB ASP A 6 0.656 -3.483 -3.674 1.00 0.00 C ATOM 91 CG ASP A 6 0.163 -4.912 -3.543 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.002 -5.381 -2.397 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.059 -5.562 -4.586 1.00 0.00 O ATOM 0 H ASP A 6 0.817 -0.980 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.097 -2.533 -4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.179 -3.371 -4.624 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.381 -3.281 -2.885 1.00 0.00 H new ATOM 98 N PRO A 7 -2.435 -3.479 -2.534 1.00 0.00 N ATOM 99 CA PRO A 7 -3.345 -3.809 -1.435 1.00 0.00 C ATOM 100 C PRO A 7 -2.601 -4.280 -0.188 1.00 0.00 C ATOM 101 O PRO A 7 -1.821 -5.232 -0.241 1.00 0.00 O ATOM 102 CB PRO A 7 -4.216 -4.944 -2.004 1.00 0.00 C ATOM 103 CG PRO A 7 -3.606 -5.307 -3.321 1.00 0.00 C ATOM 104 CD PRO A 7 -2.874 -4.085 -3.793 1.00 0.00 C ATOM 0 HA PRO A 7 -3.920 -2.940 -1.114 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.230 -5.801 -1.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.249 -4.619 -2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.926 -6.152 -3.215 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.373 -5.603 -4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.032 -4.339 -4.438 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.521 -3.417 -4.362 1.00 0.00 H new ATOM 112 N CYS A 8 -2.847 -3.598 0.929 1.00 0.00 N ATOM 113 CA CYS A 8 -2.209 -3.924 2.206 1.00 0.00 C ATOM 114 C CYS A 8 -2.078 -5.436 2.404 1.00 0.00 C ATOM 115 O CYS A 8 -3.024 -6.185 2.155 1.00 0.00 O ATOM 116 CB CYS A 8 -3.017 -3.320 3.358 1.00 0.00 C ATOM 117 SG CYS A 8 -2.051 -2.990 4.849 1.00 0.00 S ATOM 0 H CYS A 8 -3.490 -2.808 0.976 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.205 -3.500 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.471 -2.389 3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.832 -3.998 3.610 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.038 -4.050 5.601 1.00 0.00 H new ATOM 122 N PRO A 9 -0.900 -5.907 2.853 1.00 0.00 N ATOM 123 CA PRO A 9 -0.655 -7.337 3.080 1.00 0.00 C ATOM 124 C PRO A 9 -1.605 -7.937 4.113 1.00 0.00 C ATOM 125 O PRO A 9 -1.812 -9.150 4.146 1.00 0.00 O ATOM 126 CB PRO A 9 0.792 -7.385 3.592 1.00 0.00 C ATOM 127 CG PRO A 9 1.089 -6.001 4.056 1.00 0.00 C ATOM 128 CD PRO A 9 0.283 -5.092 3.175 1.00 0.00 C ATOM 0 HA PRO A 9 -0.817 -7.919 2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.898 -8.104 4.404 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.479 -7.692 2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.816 -5.873 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.154 -5.781 3.975 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.010 -4.170 3.688 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.833 -4.807 2.278 1.00 0.00 H new ATOM 136 N CYS A 10 -2.179 -7.084 4.956 1.00 0.00 N ATOM 137 CA CYS A 10 -3.106 -7.539 5.987 1.00 0.00 C ATOM 138 C CYS A 10 -4.283 -8.291 5.372 1.00 0.00 C ATOM 139 O CYS A 10 -4.850 -9.191 5.992 1.00 0.00 O ATOM 140 CB CYS A 10 -3.613 -6.351 6.810 1.00 0.00 C ATOM 141 SG CYS A 10 -4.674 -5.210 5.892 1.00 0.00 S ATOM 0 H CYS A 10 -2.019 -6.077 4.946 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.569 -8.223 6.645 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.165 -6.729 7.671 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.756 -5.800 7.198 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.987 -4.162 5.546 1.00 0.00 H new ATOM 146 N GLY A 11 -4.645 -7.916 4.150 1.00 0.00 N ATOM 147 CA GLY A 11 -5.751 -8.567 3.472 1.00 0.00 C ATOM 148 C GLY A 11 -7.091 -7.948 3.820 1.00 0.00 C ATOM 149 O GLY A 11 -8.102 -8.646 3.901 1.00 0.00 O ATOM 0 H GLY A 11 -4.193 -7.173 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.597 -8.510 2.394 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.763 -9.624 3.736 1.00 0.00 H new ATOM 153 N SER A 12 -7.100 -6.635 4.025 1.00 0.00 N ATOM 154 CA SER A 12 -8.326 -5.923 4.366 1.00 0.00 C ATOM 155 C SER A 12 -9.042 -5.440 3.110 1.00 0.00 C ATOM 156 O SER A 12 -10.267 -5.519 3.011 1.00 0.00 O ATOM 157 CB SER A 12 -8.014 -4.734 5.278 1.00 0.00 C ATOM 158 OG SER A 12 -7.302 -3.728 4.579 1.00 0.00 O ATOM 0 H SER A 12 -6.272 -6.043 3.961 1.00 0.00 H new ATOM 0 HA SER A 12 -8.983 -6.615 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.942 -4.320 5.671 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.428 -5.071 6.133 1.00 0.00 H new ATOM 0 HG SER A 12 -6.340 -3.847 4.724 1.00 0.00 H new ATOM 164 N GLY A 13 -8.271 -4.939 2.150 1.00 0.00 N ATOM 165 CA GLY A 13 -8.848 -4.449 0.912 1.00 0.00 C ATOM 166 C GLY A 13 -8.244 -3.130 0.474 1.00 0.00 C ATOM 167 O GLY A 13 -8.190 -2.830 -0.720 1.00 0.00 O ATOM 0 H GLY A 13 -7.255 -4.864 2.208 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.701 -5.191 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.924 -4.328 1.039 1.00 0.00 H new ATOM 171 N LYS A 14 -7.787 -2.341 1.440 1.00 0.00 N ATOM 172 CA LYS A 14 -7.182 -1.046 1.150 1.00 0.00 C ATOM 173 C LYS A 14 -5.675 -1.180 0.965 1.00 0.00 C ATOM 174 O LYS A 14 -5.052 -2.086 1.518 1.00 0.00 O ATOM 175 CB LYS A 14 -7.481 -0.057 2.279 1.00 0.00 C ATOM 176 CG LYS A 14 -8.932 -0.068 2.731 1.00 0.00 C ATOM 177 CD LYS A 14 -9.109 -0.854 4.020 1.00 0.00 C ATOM 178 CE LYS A 14 -9.105 0.060 5.235 1.00 0.00 C ATOM 179 NZ LYS A 14 -8.545 -0.616 6.437 1.00 0.00 N ATOM 0 H LYS A 14 -7.824 -2.576 2.432 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.613 -0.671 0.222 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.842 -0.288 3.131 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.220 0.948 1.948 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.276 0.956 2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.554 -0.504 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.047 -1.408 3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.308 -1.588 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.520 0.953 5.015 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.123 0.389 5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.653 0.003 7.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.054 -1.508 6.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.536 -0.817 6.284 1.00 0.00 H new ATOM 193 N LYS A 15 -5.093 -0.270 0.190 1.00 0.00 N ATOM 194 CA LYS A 15 -3.658 -0.291 -0.057 1.00 0.00 C ATOM 195 C LYS A 15 -2.896 0.210 1.167 1.00 0.00 C ATOM 196 O LYS A 15 -3.473 0.830 2.059 1.00 0.00 O ATOM 197 CB LYS A 15 -3.307 0.557 -1.282 1.00 0.00 C ATOM 198 CG LYS A 15 -3.617 2.034 -1.112 1.00 0.00 C ATOM 199 CD LYS A 15 -4.608 2.521 -2.156 1.00 0.00 C ATOM 200 CE LYS A 15 -6.041 2.391 -1.669 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.909 3.482 -2.193 1.00 0.00 N ATOM 0 H LYS A 15 -5.592 0.488 -0.276 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.363 -1.322 -0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.246 0.441 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.854 0.177 -2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.022 2.209 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.695 2.611 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.399 3.563 -2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.482 1.947 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.443 1.427 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.057 2.407 -0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.636 3.716 -1.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.330 4.324 -2.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.368 3.169 -3.072 1.00 0.00 H new ATOM 215 N TYR A 16 -1.599 -0.073 1.203 1.00 0.00 N ATOM 216 CA TYR A 16 -0.747 0.336 2.317 1.00 0.00 C ATOM 217 C TYR A 16 -0.967 1.801 2.697 1.00 0.00 C ATOM 218 O TYR A 16 -1.331 2.110 3.831 1.00 0.00 O ATOM 219 CB TYR A 16 0.719 0.111 1.949 1.00 0.00 C ATOM 220 CG TYR A 16 1.549 -0.495 3.056 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.051 -1.527 3.841 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.834 -0.034 3.313 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.811 -2.083 4.852 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.599 -0.585 4.322 1.00 0.00 C ATOM 225 CZ TYR A 16 3.083 -1.608 5.090 1.00 0.00 C ATOM 226 OH TYR A 16 3.843 -2.159 6.096 1.00 0.00 O ATOM 0 H TYR A 16 -1.111 -0.587 0.470 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.013 -0.272 3.182 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.767 -0.540 1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.160 1.065 1.660 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.054 -1.901 3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.241 0.768 2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.410 -2.886 5.453 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.597 -0.217 4.509 1.00 0.00 H new ATOM 0 HH TYR A 16 4.714 -1.711 6.131 1.00 0.00 H new ATOM 236 N LYS A 17 -0.728 2.698 1.744 1.00 0.00 N ATOM 237 CA LYS A 17 -0.881 4.135 1.979 1.00 0.00 C ATOM 238 C LYS A 17 -2.233 4.473 2.607 1.00 0.00 C ATOM 239 O LYS A 17 -2.379 5.505 3.263 1.00 0.00 O ATOM 240 CB LYS A 17 -0.709 4.906 0.667 1.00 0.00 C ATOM 241 CG LYS A 17 -1.881 4.757 -0.295 1.00 0.00 C ATOM 242 CD LYS A 17 -2.422 6.109 -0.732 1.00 0.00 C ATOM 243 CE LYS A 17 -1.460 6.818 -1.671 1.00 0.00 C ATOM 244 NZ LYS A 17 -2.176 7.667 -2.664 1.00 0.00 N ATOM 0 H LYS A 17 -0.427 2.457 0.800 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.105 4.434 2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.570 5.963 0.894 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.200 4.564 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.564 4.191 -1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.675 4.184 0.184 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.383 5.974 -1.228 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.601 6.731 0.145 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.776 7.437 -1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.854 6.079 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.484 8.133 -3.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.810 7.073 -3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.734 8.389 -2.165 1.00 0.00 H new ATOM 258 N GLN A 18 -3.220 3.613 2.393 1.00 0.00 N ATOM 259 CA GLN A 18 -4.557 3.841 2.931 1.00 0.00 C ATOM 260 C GLN A 18 -4.785 3.065 4.223 1.00 0.00 C ATOM 261 O GLN A 18 -5.585 3.470 5.066 1.00 0.00 O ATOM 262 CB GLN A 18 -5.611 3.431 1.904 1.00 0.00 C ATOM 263 CG GLN A 18 -6.704 4.468 1.705 1.00 0.00 C ATOM 264 CD GLN A 18 -8.082 3.850 1.588 1.00 0.00 C ATOM 265 OE1 GLN A 18 -8.571 3.596 0.487 1.00 0.00 O ATOM 266 NE2 GLN A 18 -8.719 3.603 2.728 1.00 0.00 N ATOM 0 H GLN A 18 -3.122 2.753 1.853 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.644 4.905 3.151 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.121 3.244 0.948 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.066 2.492 2.218 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.693 5.166 2.542 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.492 5.046 0.805 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.277 3.829 3.619 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.650 3.187 2.712 1.00 0.00 H new ATOM 275 N CYS A 19 -4.102 1.938 4.362 1.00 0.00 N ATOM 276 CA CYS A 19 -4.261 1.100 5.541 1.00 0.00 C ATOM 277 C CYS A 19 -3.039 1.182 6.471 1.00 0.00 C ATOM 278 O CYS A 19 -2.710 2.261 6.963 1.00 0.00 O ATOM 279 CB CYS A 19 -4.544 -0.337 5.094 1.00 0.00 C ATOM 280 SG CYS A 19 -5.266 -1.386 6.379 1.00 0.00 S ATOM 0 H CYS A 19 -3.435 1.584 3.676 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.106 1.463 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.219 -0.313 4.239 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.613 -0.789 4.752 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.083 -2.636 6.072 1.00 0.00 H new ATOM 285 N HIS A 20 -2.381 0.050 6.727 1.00 0.00 N ATOM 286 CA HIS A 20 -1.219 0.026 7.613 1.00 0.00 C ATOM 287 C HIS A 20 -0.091 0.910 7.090 1.00 0.00 C ATOM 288 O HIS A 20 0.597 1.574 7.864 1.00 0.00 O ATOM 289 CB HIS A 20 -0.715 -1.408 7.790 1.00 0.00 C ATOM 290 CG HIS A 20 -1.572 -2.236 8.697 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.579 -3.030 8.203 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.532 -2.360 10.046 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.127 -3.614 9.254 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.526 -3.238 10.393 1.00 0.00 N ATOM 0 H HIS A 20 -2.632 -0.857 6.335 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.536 0.421 8.578 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.663 -1.889 6.813 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.300 -1.381 8.187 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.848 -3.145 7.226 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.849 -1.863 10.718 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.954 -4.306 9.203 1.00 0.00 H new