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 -80:sc= -2.13 USER MOD Set 1.2: A 10 CYS SG : rot -98:sc= -0.362 USER MOD Set 1.3: A 12 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 19 CYS SG : rot -161:sc= 0.773 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.362 K(o=-1.4,f=-4.7) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.0022) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.123 -2.282 -1.860 1.00 0.00 N ATOM 42 CA GLY A 3 4.561 -1.279 -2.742 1.00 0.00 C ATOM 43 C GLY A 3 3.373 -0.589 -2.105 1.00 0.00 C ATOM 44 O GLY A 3 2.261 -1.109 -2.129 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.324 -0.540 -2.989 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.254 -1.746 -3.678 1.00 0.00 H new ATOM 48 N ARG A 4 3.618 0.571 -1.507 1.00 0.00 N ATOM 49 CA ARG A 4 2.570 1.327 -0.834 1.00 0.00 C ATOM 50 C ARG A 4 1.296 1.429 -1.671 1.00 0.00 C ATOM 51 O ARG A 4 0.197 1.546 -1.129 1.00 0.00 O ATOM 52 CB ARG A 4 3.069 2.725 -0.487 1.00 0.00 C ATOM 53 CG ARG A 4 2.405 3.302 0.749 1.00 0.00 C ATOM 54 CD ARG A 4 3.110 4.561 1.220 1.00 0.00 C ATOM 55 NE ARG A 4 3.098 4.685 2.675 1.00 0.00 N ATOM 56 CZ ARG A 4 3.394 5.808 3.326 1.00 0.00 C ATOM 57 NH1 ARG A 4 3.725 6.905 2.655 1.00 0.00 N ATOM 58 NH2 ARG A 4 3.359 5.835 4.651 1.00 0.00 N ATOM 0 H ARG A 4 4.538 1.010 -1.475 1.00 0.00 H new ATOM 0 HA ARG A 4 2.322 0.785 0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.147 2.692 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.890 3.389 -1.333 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.361 3.528 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.411 2.560 1.547 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.141 4.553 0.866 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.628 5.433 0.778 1.00 0.00 H new ATOM 0 HE ARG A 4 2.848 3.863 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.753 6.890 1.636 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.951 7.763 3.159 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.105 4.995 5.172 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.586 6.695 5.150 1.00 0.00 H new ATOM 72 N ASN A 5 1.445 1.394 -2.989 1.00 0.00 N ATOM 73 CA ASN A 5 0.299 1.495 -3.887 1.00 0.00 C ATOM 74 C ASN A 5 -0.364 0.135 -4.116 1.00 0.00 C ATOM 75 O ASN A 5 -1.342 0.030 -4.857 1.00 0.00 O ATOM 76 CB ASN A 5 0.726 2.096 -5.227 1.00 0.00 C ATOM 77 CG ASN A 5 -0.403 2.836 -5.916 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.115 2.272 -6.747 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.574 4.107 -5.571 1.00 0.00 N ATOM 0 H ASN A 5 2.345 1.297 -3.460 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.432 2.149 -3.412 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.560 2.780 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.087 1.301 -5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.319 4.656 -6.000 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.040 4.534 -4.877 1.00 0.00 H new ATOM 86 N ASP A 6 0.173 -0.903 -3.482 1.00 0.00 N ATOM 87 CA ASP A 6 -0.364 -2.251 -3.620 1.00 0.00 C ATOM 88 C ASP A 6 -1.207 -2.623 -2.402 1.00 0.00 C ATOM 89 O ASP A 6 -0.905 -2.214 -1.281 1.00 0.00 O ATOM 90 CB ASP A 6 0.784 -3.252 -3.797 1.00 0.00 C ATOM 91 CG ASP A 6 0.319 -4.697 -3.766 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.101 -5.226 -2.656 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.175 -5.297 -4.852 1.00 0.00 O ATOM 0 H ASP A 6 0.983 -0.835 -2.866 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.005 -2.283 -4.501 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.286 -3.058 -4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.520 -3.096 -3.009 1.00 0.00 H new ATOM 98 N PRO A 7 -2.279 -3.410 -2.604 1.00 0.00 N ATOM 99 CA PRO A 7 -3.166 -3.841 -1.523 1.00 0.00 C ATOM 100 C PRO A 7 -2.401 -4.297 -0.284 1.00 0.00 C ATOM 101 O PRO A 7 -1.608 -5.237 -0.342 1.00 0.00 O ATOM 102 CB PRO A 7 -3.951 -5.016 -2.136 1.00 0.00 C ATOM 103 CG PRO A 7 -3.358 -5.244 -3.491 1.00 0.00 C ATOM 104 CD PRO A 7 -2.719 -3.948 -3.893 1.00 0.00 C ATOM 0 HA PRO A 7 -3.802 -3.026 -1.178 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.864 -5.909 -1.517 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.013 -4.780 -2.209 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.623 -6.048 -3.464 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.125 -5.538 -4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.884 -4.100 -4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.424 -3.284 -4.393 1.00 0.00 H new ATOM 112 N CYS A 8 -2.648 -3.616 0.836 1.00 0.00 N ATOM 113 CA CYS A 8 -1.998 -3.928 2.110 1.00 0.00 C ATOM 114 C CYS A 8 -1.822 -5.437 2.301 1.00 0.00 C ATOM 115 O CYS A 8 -2.742 -6.213 2.039 1.00 0.00 O ATOM 116 CB CYS A 8 -2.821 -3.355 3.264 1.00 0.00 C ATOM 117 SG CYS A 8 -1.846 -2.884 4.711 1.00 0.00 S ATOM 0 H CYS A 8 -3.302 -2.835 0.886 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.007 -3.474 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.366 -2.481 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.565 -4.093 3.566 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.573 -3.943 5.414 1.00 0.00 H new ATOM 122 N PRO A 9 -0.636 -5.874 2.764 1.00 0.00 N ATOM 123 CA PRO A 9 -0.351 -7.296 2.989 1.00 0.00 C ATOM 124 C PRO A 9 -1.308 -7.930 3.993 1.00 0.00 C ATOM 125 O PRO A 9 -1.542 -9.138 3.964 1.00 0.00 O ATOM 126 CB PRO A 9 1.083 -7.302 3.539 1.00 0.00 C ATOM 127 CG PRO A 9 1.328 -5.909 4.007 1.00 0.00 C ATOM 128 CD PRO A 9 0.518 -5.026 3.104 1.00 0.00 C ATOM 0 HA PRO A 9 -0.470 -7.878 2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.188 -8.016 4.356 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.799 -7.590 2.769 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.026 -5.787 5.047 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.387 -5.658 3.951 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.211 -4.108 3.605 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.079 -4.732 2.217 1.00 0.00 H new ATOM 136 N CYS A 10 -1.858 -7.109 4.883 1.00 0.00 N ATOM 137 CA CYS A 10 -2.789 -7.595 5.897 1.00 0.00 C ATOM 138 C CYS A 10 -3.989 -8.284 5.251 1.00 0.00 C ATOM 139 O CYS A 10 -4.468 -9.306 5.742 1.00 0.00 O ATOM 140 CB CYS A 10 -3.260 -6.441 6.785 1.00 0.00 C ATOM 141 SG CYS A 10 -4.286 -5.218 5.934 1.00 0.00 S ATOM 0 H CYS A 10 -1.676 -6.106 4.923 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.265 -8.325 6.514 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.823 -6.850 7.624 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.387 -5.939 7.202 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.551 -4.207 5.578 1.00 0.00 H new ATOM 146 N GLY A 11 -4.467 -7.719 4.147 1.00 0.00 N ATOM 147 CA GLY A 11 -5.604 -8.295 3.453 1.00 0.00 C ATOM 148 C GLY A 11 -6.927 -7.726 3.928 1.00 0.00 C ATOM 149 O GLY A 11 -7.899 -8.460 4.100 1.00 0.00 O ATOM 0 H GLY A 11 -4.088 -6.873 3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.500 -8.117 2.383 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.604 -9.375 3.598 1.00 0.00 H new ATOM 153 N SER A 12 -6.964 -6.415 4.141 1.00 0.00 N ATOM 154 CA SER A 12 -8.177 -5.749 4.598 1.00 0.00 C ATOM 155 C SER A 12 -9.024 -5.289 3.414 1.00 0.00 C ATOM 156 O SER A 12 -10.247 -5.429 3.421 1.00 0.00 O ATOM 157 CB SER A 12 -7.825 -4.553 5.485 1.00 0.00 C ATOM 158 OG SER A 12 -8.098 -4.830 6.848 1.00 0.00 O ATOM 0 H SER A 12 -6.167 -5.793 4.004 1.00 0.00 H new ATOM 0 HA SER A 12 -8.757 -6.465 5.180 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.770 -4.306 5.365 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.395 -3.680 5.167 1.00 0.00 H new ATOM 0 HG SER A 12 -7.863 -4.051 7.394 1.00 0.00 H new ATOM 164 N GLY A 13 -8.364 -4.739 2.401 1.00 0.00 N ATOM 165 CA GLY A 13 -9.069 -4.266 1.225 1.00 0.00 C ATOM 166 C GLY A 13 -8.429 -3.029 0.627 1.00 0.00 C ATOM 167 O GLY A 13 -8.391 -2.869 -0.594 1.00 0.00 O ATOM 0 H GLY A 13 -7.352 -4.612 2.374 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -9.093 -5.058 0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.103 -4.045 1.489 1.00 0.00 H new ATOM 171 N LYS A 14 -7.922 -2.153 1.489 1.00 0.00 N ATOM 172 CA LYS A 14 -7.277 -0.924 1.041 1.00 0.00 C ATOM 173 C LYS A 14 -5.782 -1.142 0.838 1.00 0.00 C ATOM 174 O LYS A 14 -5.220 -2.131 1.309 1.00 0.00 O ATOM 175 CB LYS A 14 -7.507 0.197 2.057 1.00 0.00 C ATOM 176 CG LYS A 14 -8.924 0.245 2.605 1.00 0.00 C ATOM 177 CD LYS A 14 -9.002 -0.338 4.009 1.00 0.00 C ATOM 178 CE LYS A 14 -10.271 -1.151 4.207 1.00 0.00 C ATOM 179 NZ LYS A 14 -10.961 -0.801 5.479 1.00 0.00 N ATOM 0 H LYS A 14 -7.945 -2.272 2.502 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.719 -0.636 0.087 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.811 0.072 2.886 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.276 1.153 1.588 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.275 1.277 2.619 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.590 -0.309 1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.132 -0.970 4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.968 0.469 4.741 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.946 -0.980 3.369 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.026 -2.213 4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.821 -1.377 5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.326 -0.988 6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.218 0.207 5.469 1.00 0.00 H new ATOM 193 N LYS A 15 -5.139 -0.212 0.138 1.00 0.00 N ATOM 194 CA LYS A 15 -3.707 -0.309 -0.120 1.00 0.00 C ATOM 195 C LYS A 15 -2.915 -0.020 1.148 1.00 0.00 C ATOM 196 O LYS A 15 -3.489 0.214 2.211 1.00 0.00 O ATOM 197 CB LYS A 15 -3.288 0.665 -1.224 1.00 0.00 C ATOM 198 CG LYS A 15 -4.198 0.641 -2.441 1.00 0.00 C ATOM 199 CD LYS A 15 -4.060 -0.659 -3.216 1.00 0.00 C ATOM 200 CE LYS A 15 -5.141 -1.653 -2.830 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.392 -1.444 -3.609 1.00 0.00 N ATOM 0 H LYS A 15 -5.586 0.615 -0.259 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.493 -1.326 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.269 1.676 -0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.271 0.429 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.233 0.769 -2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.958 1.481 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.117 -0.455 -4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.079 -1.095 -3.027 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.777 -2.667 -2.994 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.356 -1.560 -1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.104 -2.142 -3.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.754 -0.485 -3.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.193 -1.558 -4.623 1.00 0.00 H new ATOM 215 N TYR A 16 -1.593 -0.039 1.030 1.00 0.00 N ATOM 216 CA TYR A 16 -0.722 0.223 2.167 1.00 0.00 C ATOM 217 C TYR A 16 -1.010 1.594 2.773 1.00 0.00 C ATOM 218 O TYR A 16 -1.515 1.695 3.891 1.00 0.00 O ATOM 219 CB TYR A 16 0.742 0.137 1.735 1.00 0.00 C ATOM 220 CG TYR A 16 1.667 -0.412 2.798 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.263 -1.445 3.634 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.943 0.110 2.967 1.00 0.00 C ATOM 223 CE1 TYR A 16 2.104 -1.942 4.612 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.791 -0.383 3.940 1.00 0.00 C ATOM 225 CZ TYR A 16 3.366 -1.408 4.761 1.00 0.00 C ATOM 226 OH TYR A 16 4.207 -1.900 5.732 1.00 0.00 O ATOM 0 H TYR A 16 -1.101 -0.233 0.158 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.917 -0.533 2.928 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.812 -0.492 0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.084 1.131 1.449 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.276 -1.867 3.518 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.277 0.914 2.328 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.774 -2.744 5.256 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.781 0.031 4.058 1.00 0.00 H new ATOM 0 HH TYR A 16 5.059 -1.416 5.703 1.00 0.00 H new ATOM 236 N LYS A 17 -0.693 2.647 2.026 1.00 0.00 N ATOM 237 CA LYS A 17 -0.921 4.014 2.490 1.00 0.00 C ATOM 238 C LYS A 17 -2.388 4.242 2.859 1.00 0.00 C ATOM 239 O LYS A 17 -2.716 5.188 3.576 1.00 0.00 O ATOM 240 CB LYS A 17 -0.498 5.018 1.414 1.00 0.00 C ATOM 241 CG LYS A 17 -0.950 4.634 0.013 1.00 0.00 C ATOM 242 CD LYS A 17 -1.631 5.795 -0.694 1.00 0.00 C ATOM 243 CE LYS A 17 -1.687 5.576 -2.198 1.00 0.00 C ATOM 244 NZ LYS A 17 -3.010 5.054 -2.635 1.00 0.00 N ATOM 0 H LYS A 17 -0.278 2.581 1.097 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.316 4.164 3.384 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.905 5.998 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.588 5.113 1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.090 4.306 -0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.636 3.789 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.642 5.917 -0.305 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.094 6.719 -0.479 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.481 6.516 -2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.905 4.875 -2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.006 4.919 -3.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.196 4.144 -2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.754 5.734 -2.378 1.00 0.00 H new ATOM 258 N GLN A 18 -3.265 3.375 2.363 1.00 0.00 N ATOM 259 CA GLN A 18 -4.693 3.488 2.636 1.00 0.00 C ATOM 260 C GLN A 18 -5.075 2.727 3.897 1.00 0.00 C ATOM 261 O GLN A 18 -6.039 3.077 4.578 1.00 0.00 O ATOM 262 CB GLN A 18 -5.499 2.929 1.463 1.00 0.00 C ATOM 263 CG GLN A 18 -4.998 3.382 0.102 1.00 0.00 C ATOM 264 CD GLN A 18 -5.808 4.535 -0.461 1.00 0.00 C ATOM 265 OE1 GLN A 18 -5.512 5.701 -0.203 1.00 0.00 O ATOM 266 NE2 GLN A 18 -6.838 4.213 -1.236 1.00 0.00 N ATOM 0 H GLN A 18 -3.011 2.586 1.769 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.918 4.545 2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.475 1.840 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.541 3.229 1.574 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.953 3.682 0.184 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.035 2.543 -0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.048 3.233 -1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.419 4.946 -1.643 1.00 0.00 H new ATOM 275 N CYS A 19 -4.335 1.666 4.185 1.00 0.00 N ATOM 276 CA CYS A 19 -4.617 0.833 5.343 1.00 0.00 C ATOM 277 C CYS A 19 -3.590 1.035 6.458 1.00 0.00 C ATOM 278 O CYS A 19 -3.810 1.829 7.373 1.00 0.00 O ATOM 279 CB CYS A 19 -4.669 -0.630 4.908 1.00 0.00 C ATOM 280 SG CYS A 19 -5.301 -1.760 6.169 1.00 0.00 S ATOM 0 H CYS A 19 -3.534 1.362 3.631 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.583 1.127 5.752 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.294 -0.710 4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.666 -0.948 4.622 1.00 0.00 H new ATOM 0 HG CYS A 19 -4.936 -2.975 5.885 1.00 0.00 H new ATOM 285 N HIS A 20 -2.478 0.310 6.388 1.00 0.00 N ATOM 286 CA HIS A 20 -1.438 0.411 7.406 1.00 0.00 C ATOM 287 C HIS A 20 -0.446 1.523 7.077 1.00 0.00 C ATOM 288 O HIS A 20 -0.165 2.382 7.912 1.00 0.00 O ATOM 289 CB HIS A 20 -0.703 -0.923 7.544 1.00 0.00 C ATOM 290 CG HIS A 20 -1.355 -1.863 8.508 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.195 -2.864 8.080 1.00 0.00 N ATOM 292 CD2 HIS A 20 -1.263 -1.910 9.859 1.00 0.00 C ATOM 293 CE1 HIS A 20 -2.591 -3.495 9.171 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.054 -2.952 10.274 1.00 0.00 N ATOM 0 H HIS A 20 -2.274 -0.352 5.639 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.919 0.656 8.353 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.645 -1.400 6.566 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.320 -0.734 7.868 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.458 -3.076 7.118 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.680 -1.254 10.488 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.262 -4.341 9.175 1.00 0.00 H new