USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 127 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 176:sc= -1.37 USER MOD Set 1.2: A 10 CYS SG : rot -108:sc= 0.0063 USER MOD Set 1.3: A 19 CYS SG : rot -170:sc= 0 USER MOD Set 1.4: A 20 HIS : no HE2:sc= -1.53 K(o=-2.9,f=-4.2) USER MOD Single : A 5 ASN : amide:sc= -0.138 K(o=-0.14,f=-1.8!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 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= -2.28 K(o=-2.3,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 48 N ARG A 4 6.687 1.004 -1.227 1.00 0.00 N ATOM 49 CA ARG A 4 6.195 2.210 -0.576 1.00 0.00 C ATOM 50 C ARG A 4 5.163 2.943 -1.429 1.00 0.00 C ATOM 51 O ARG A 4 4.295 3.640 -0.903 1.00 0.00 O ATOM 52 CB ARG A 4 7.355 3.147 -0.250 1.00 0.00 C ATOM 53 CG ARG A 4 7.085 4.027 0.955 1.00 0.00 C ATOM 54 CD ARG A 4 8.312 4.838 1.339 1.00 0.00 C ATOM 55 NE ARG A 4 7.993 5.893 2.298 1.00 0.00 N ATOM 56 CZ ARG A 4 8.826 6.879 2.620 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.030 6.948 2.063 1.00 0.00 N ATOM 58 NH2 ARG A 4 8.456 7.799 3.500 1.00 0.00 N ATOM 0 HA ARG A 4 5.704 1.900 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 4 8.252 2.556 -0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 4 7.560 3.778 -1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.256 4.700 0.737 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.779 3.408 1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.065 4.176 1.766 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.748 5.282 0.444 1.00 0.00 H new ATOM 0 HE ARG A 4 7.077 5.872 2.747 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.319 6.243 1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 4 10.665 7.706 2.313 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.532 7.751 3.930 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.095 8.555 3.747 1.00 0.00 H new ATOM 72 N ASN A 5 5.261 2.788 -2.744 1.00 0.00 N ATOM 73 CA ASN A 5 4.331 3.444 -3.658 1.00 0.00 C ATOM 74 C ASN A 5 3.101 2.573 -3.923 1.00 0.00 C ATOM 75 O ASN A 5 2.209 2.959 -4.679 1.00 0.00 O ATOM 76 CB ASN A 5 5.030 3.773 -4.978 1.00 0.00 C ATOM 77 CG ASN A 5 4.428 4.985 -5.662 1.00 0.00 C ATOM 78 OD1 ASN A 5 3.868 5.867 -5.010 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.541 5.035 -6.985 1.00 0.00 N ATOM 0 H ASN A 5 5.972 2.216 -3.201 1.00 0.00 H new ATOM 0 HA ASN A 5 3.997 4.368 -3.186 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.089 3.953 -4.791 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.966 2.913 -5.645 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.156 5.826 -7.500 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.013 4.282 -7.485 1.00 0.00 H new ATOM 86 N ASP A 6 3.060 1.400 -3.299 1.00 0.00 N ATOM 87 CA ASP A 6 1.945 0.477 -3.466 1.00 0.00 C ATOM 88 C ASP A 6 0.966 0.599 -2.299 1.00 0.00 C ATOM 89 O ASP A 6 1.374 0.845 -1.164 1.00 0.00 O ATOM 90 CB ASP A 6 2.469 -0.962 -3.567 1.00 0.00 C ATOM 91 CG ASP A 6 1.360 -1.998 -3.577 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.709 -2.180 -2.527 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.144 -2.626 -4.635 1.00 0.00 O ATOM 0 H ASP A 6 3.790 1.066 -2.670 1.00 0.00 H new ATOM 0 HA ASP A 6 1.418 0.731 -4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.062 -1.064 -4.476 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.136 -1.160 -2.728 1.00 0.00 H new ATOM 98 N PRO A 7 -0.342 0.425 -2.563 1.00 0.00 N ATOM 99 CA PRO A 7 -1.381 0.510 -1.536 1.00 0.00 C ATOM 100 C PRO A 7 -0.966 -0.163 -0.229 1.00 0.00 C ATOM 101 O PRO A 7 -0.709 -1.366 -0.195 1.00 0.00 O ATOM 102 CB PRO A 7 -2.580 -0.223 -2.166 1.00 0.00 C ATOM 103 CG PRO A 7 -2.119 -0.704 -3.509 1.00 0.00 C ATOM 104 CD PRO A 7 -0.922 0.126 -3.873 1.00 0.00 C ATOM 0 HA PRO A 7 -1.596 1.544 -1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.897 -1.058 -1.542 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.436 0.445 -2.265 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.861 -1.762 -3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.908 -0.593 -4.252 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.227 -0.420 -4.511 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.203 1.032 -4.410 1.00 0.00 H new ATOM 112 N CYS A 8 -0.899 0.630 0.840 1.00 0.00 N ATOM 113 CA CYS A 8 -0.510 0.133 2.162 1.00 0.00 C ATOM 114 C CYS A 8 -1.103 -1.251 2.438 1.00 0.00 C ATOM 115 O CYS A 8 -2.285 -1.488 2.188 1.00 0.00 O ATOM 116 CB CYS A 8 -0.964 1.116 3.243 1.00 0.00 C ATOM 117 SG CYS A 8 -0.117 0.919 4.829 1.00 0.00 S ATOM 0 H CYS A 8 -1.111 1.628 0.816 1.00 0.00 H new ATOM 0 HA CYS A 8 0.576 0.044 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.805 2.133 2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.036 0.997 3.399 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.508 1.849 5.648 1.00 0.00 H new ATOM 123 N PRO A 9 -0.286 -2.186 2.961 1.00 0.00 N ATOM 124 CA PRO A 9 -0.741 -3.547 3.269 1.00 0.00 C ATOM 125 C PRO A 9 -1.877 -3.566 4.287 1.00 0.00 C ATOM 126 O PRO A 9 -2.618 -4.545 4.384 1.00 0.00 O ATOM 127 CB PRO A 9 0.508 -4.229 3.847 1.00 0.00 C ATOM 128 CG PRO A 9 1.409 -3.114 4.253 1.00 0.00 C ATOM 129 CD PRO A 9 1.135 -1.995 3.292 1.00 0.00 C ATOM 0 HA PRO A 9 -1.142 -4.045 2.386 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.254 -4.860 4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.985 -4.871 3.106 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.211 -2.805 5.279 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.454 -3.420 4.209 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.317 -1.020 3.745 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.768 -2.059 2.407 1.00 0.00 H new ATOM 137 N CYS A 10 -2.011 -2.480 5.043 1.00 0.00 N ATOM 138 CA CYS A 10 -3.061 -2.377 6.052 1.00 0.00 C ATOM 139 C CYS A 10 -4.440 -2.566 5.428 1.00 0.00 C ATOM 140 O CYS A 10 -5.366 -3.052 6.079 1.00 0.00 O ATOM 141 CB CYS A 10 -2.987 -1.022 6.757 1.00 0.00 C ATOM 142 SG CYS A 10 -3.326 0.392 5.679 1.00 0.00 S ATOM 0 H CYS A 10 -1.407 -1.661 4.977 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.905 -3.169 6.784 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.699 -1.015 7.582 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.994 -0.904 7.191 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.222 1.039 5.452 1.00 0.00 H new ATOM 148 N GLY A 11 -4.570 -2.180 4.162 1.00 0.00 N ATOM 149 CA GLY A 11 -5.839 -2.316 3.472 1.00 0.00 C ATOM 150 C GLY A 11 -6.740 -1.113 3.668 1.00 0.00 C ATOM 151 O GLY A 11 -7.963 -1.245 3.710 1.00 0.00 O ATOM 0 H GLY A 11 -3.819 -1.776 3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.656 -2.459 2.407 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.349 -3.210 3.830 1.00 0.00 H new ATOM 155 N SER A 12 -6.136 0.065 3.789 1.00 0.00 N ATOM 156 CA SER A 12 -6.893 1.295 3.982 1.00 0.00 C ATOM 157 C SER A 12 -7.239 1.938 2.642 1.00 0.00 C ATOM 158 O SER A 12 -8.343 2.450 2.456 1.00 0.00 O ATOM 159 CB SER A 12 -6.096 2.280 4.841 1.00 0.00 C ATOM 160 OG SER A 12 -6.899 3.379 5.237 1.00 0.00 O ATOM 0 H SER A 12 -5.125 0.193 3.757 1.00 0.00 H new ATOM 0 HA SER A 12 -7.821 1.043 4.495 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.713 1.769 5.724 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.233 2.640 4.281 1.00 0.00 H new ATOM 0 HG SER A 12 -6.367 3.992 5.786 1.00 0.00 H new ATOM 166 N GLY A 13 -6.289 1.908 1.714 1.00 0.00 N ATOM 167 CA GLY A 13 -6.511 2.492 0.405 1.00 0.00 C ATOM 168 C GLY A 13 -5.356 3.365 -0.044 1.00 0.00 C ATOM 169 O GLY A 13 -5.032 3.418 -1.230 1.00 0.00 O ATOM 0 H GLY A 13 -5.368 1.489 1.845 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -6.665 1.696 -0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.425 3.086 0.426 1.00 0.00 H new ATOM 173 N LYS A 14 -4.731 4.049 0.911 1.00 0.00 N ATOM 174 CA LYS A 14 -3.604 4.923 0.612 1.00 0.00 C ATOM 175 C LYS A 14 -2.305 4.127 0.540 1.00 0.00 C ATOM 176 O LYS A 14 -2.122 3.156 1.275 1.00 0.00 O ATOM 177 CB LYS A 14 -3.483 6.016 1.675 1.00 0.00 C ATOM 178 CG LYS A 14 -4.427 7.188 1.454 1.00 0.00 C ATOM 179 CD LYS A 14 -5.429 7.323 2.589 1.00 0.00 C ATOM 180 CE LYS A 14 -6.625 6.408 2.387 1.00 0.00 C ATOM 181 NZ LYS A 14 -7.695 7.060 1.584 1.00 0.00 N ATOM 0 H LYS A 14 -4.987 4.014 1.898 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.783 5.386 -0.358 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.680 5.581 2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.457 6.384 1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.850 8.109 1.366 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.959 7.054 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.943 7.085 3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.768 8.357 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.302 5.494 1.888 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.027 6.116 3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.493 6.402 1.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.021 7.918 2.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.320 7.316 0.648 1.00 0.00 H new ATOM 195 N LYS A 15 -1.404 4.545 -0.342 1.00 0.00 N ATOM 196 CA LYS A 15 -0.123 3.868 -0.498 1.00 0.00 C ATOM 197 C LYS A 15 0.662 3.902 0.808 1.00 0.00 C ATOM 198 O LYS A 15 0.312 4.635 1.733 1.00 0.00 O ATOM 199 CB LYS A 15 0.696 4.514 -1.618 1.00 0.00 C ATOM 200 CG LYS A 15 0.317 4.028 -3.007 1.00 0.00 C ATOM 201 CD LYS A 15 -1.154 4.275 -3.303 1.00 0.00 C ATOM 202 CE LYS A 15 -1.473 5.760 -3.351 1.00 0.00 C ATOM 203 NZ LYS A 15 -1.870 6.199 -4.718 1.00 0.00 N ATOM 0 H LYS A 15 -1.537 5.347 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.319 2.829 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.568 5.595 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.753 4.311 -1.447 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.929 4.537 -3.751 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.532 2.963 -3.092 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.416 3.815 -4.256 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.765 3.795 -2.538 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.278 5.981 -2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.602 6.329 -3.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.079 7.218 -4.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.092 6.012 -5.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.716 5.675 -5.019 1.00 0.00 H new ATOM 217 N TYR A 16 1.721 3.104 0.878 1.00 0.00 N ATOM 218 CA TYR A 16 2.554 3.041 2.073 1.00 0.00 C ATOM 219 C TYR A 16 2.927 4.440 2.563 1.00 0.00 C ATOM 220 O TYR A 16 2.449 4.887 3.605 1.00 0.00 O ATOM 221 CB TYR A 16 3.820 2.231 1.783 1.00 0.00 C ATOM 222 CG TYR A 16 4.295 1.374 2.938 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.394 0.790 3.825 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.652 1.152 3.142 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.835 0.012 4.878 1.00 0.00 C ATOM 226 CE2 TYR A 16 6.098 0.374 4.193 1.00 0.00 C ATOM 227 CZ TYR A 16 5.186 -0.193 5.058 1.00 0.00 C ATOM 228 OH TYR A 16 5.627 -0.968 6.106 1.00 0.00 O ATOM 0 H TYR A 16 2.023 2.491 0.121 1.00 0.00 H new ATOM 0 HA TYR A 16 1.982 2.550 2.861 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.636 1.589 0.922 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.619 2.917 1.503 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.334 0.948 3.688 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.370 1.595 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.124 -0.434 5.558 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.156 0.211 4.336 1.00 0.00 H new ATOM 0 HH TYR A 16 6.606 -1.013 6.090 1.00 0.00 H new ATOM 238 N LYS A 17 3.779 5.126 1.807 1.00 0.00 N ATOM 239 CA LYS A 17 4.213 6.474 2.169 1.00 0.00 C ATOM 240 C LYS A 17 3.021 7.398 2.413 1.00 0.00 C ATOM 241 O LYS A 17 3.142 8.409 3.104 1.00 0.00 O ATOM 242 CB LYS A 17 5.101 7.057 1.068 1.00 0.00 C ATOM 243 CG LYS A 17 4.576 6.805 -0.337 1.00 0.00 C ATOM 244 CD LYS A 17 4.235 8.105 -1.050 1.00 0.00 C ATOM 245 CE LYS A 17 5.375 8.565 -1.944 1.00 0.00 C ATOM 246 NZ LYS A 17 4.883 9.334 -3.120 1.00 0.00 N ATOM 0 H LYS A 17 4.183 4.772 0.940 1.00 0.00 H new ATOM 0 HA LYS A 17 4.783 6.401 3.095 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.199 8.132 1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.100 6.630 1.155 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.323 6.259 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.689 6.174 -0.287 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.334 7.968 -1.649 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.014 8.878 -0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.062 9.184 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.939 7.698 -2.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.691 9.629 -3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.248 8.735 -3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.366 10.175 -2.793 1.00 0.00 H new ATOM 260 N GLN A 18 1.876 7.052 1.835 1.00 0.00 N ATOM 261 CA GLN A 18 0.669 7.859 1.985 1.00 0.00 C ATOM 262 C GLN A 18 -0.190 7.384 3.152 1.00 0.00 C ATOM 263 O GLN A 18 -1.333 7.819 3.296 1.00 0.00 O ATOM 264 CB GLN A 18 -0.162 7.802 0.705 1.00 0.00 C ATOM 265 CG GLN A 18 0.657 7.962 -0.566 1.00 0.00 C ATOM 266 CD GLN A 18 0.941 9.415 -0.895 1.00 0.00 C ATOM 267 OE1 GLN A 18 2.096 9.824 -1.004 1.00 0.00 O ATOM 268 NE2 GLN A 18 -0.116 10.203 -1.055 1.00 0.00 N ATOM 0 H GLN A 18 1.758 6.219 1.259 1.00 0.00 H new ATOM 0 HA GLN A 18 0.987 8.882 2.184 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.690 6.849 0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.919 8.585 0.739 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.600 7.427 -0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.124 7.502 -1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.057 9.821 -0.955 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.013 11.190 -1.278 1.00 0.00 H new ATOM 277 N CYS A 19 0.339 6.484 3.975 1.00 0.00 N ATOM 278 CA CYS A 19 -0.431 5.971 5.099 1.00 0.00 C ATOM 279 C CYS A 19 0.458 5.570 6.277 1.00 0.00 C ATOM 280 O CYS A 19 0.504 6.267 7.291 1.00 0.00 O ATOM 281 CB CYS A 19 -1.280 4.786 4.637 1.00 0.00 C ATOM 282 SG CYS A 19 -2.831 4.590 5.546 1.00 0.00 S ATOM 0 H CYS A 19 1.280 6.101 3.887 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.080 6.772 5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.505 4.905 3.577 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.694 3.872 4.738 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.377 3.453 5.233 1.00 0.00 H new ATOM 288 N HIS A 20 1.147 4.439 6.152 1.00 0.00 N ATOM 289 CA HIS A 20 2.012 3.953 7.226 1.00 0.00 C ATOM 290 C HIS A 20 3.478 4.293 6.968 1.00 0.00 C ATOM 291 O HIS A 20 4.265 4.430 7.903 1.00 0.00 O ATOM 292 CB HIS A 20 1.851 2.440 7.388 1.00 0.00 C ATOM 293 CG HIS A 20 0.637 2.049 8.171 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.008 0.829 8.025 1.00 0.00 N ATOM 295 CD2 HIS A 20 -0.065 2.722 9.113 1.00 0.00 C ATOM 296 CE1 HIS A 20 -1.028 0.771 8.844 1.00 0.00 C ATOM 297 NE2 HIS A 20 -1.094 1.906 9.514 1.00 0.00 N ATOM 0 H HIS A 20 1.125 3.844 5.324 1.00 0.00 H new ATOM 0 HA HIS A 20 1.708 4.453 8.146 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.801 1.980 6.401 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.736 2.039 7.881 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.297 0.089 7.386 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.145 3.716 9.481 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.705 -0.064 8.947 1.00 0.00 H new