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 -60:sc= -1.58 USER MOD Set 1.2: A 10 CYS SG : rot -103:sc= -0.874 USER MOD Set 1.3: A 12 SER OG : rot 99:sc= 0.413 USER MOD Set 1.4: A 19 CYS SG : rot -165:sc= 0.00688 USER MOD Set 1.5: A 20 HIS : no HE2:sc= 0.336 K(o=-1.7,f=-5.6) USER MOD Single : A 5 ASN : amide:sc= -0.0776 X(o=-0.078,f=-0.51) USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.151) 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= -0.0305 X(o=-0.031,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 5.106 -2.238 -1.976 1.00 0.00 N ATOM 42 CA GLY A 3 4.475 -1.236 -2.810 1.00 0.00 C ATOM 43 C GLY A 3 3.324 -0.568 -2.089 1.00 0.00 C ATOM 44 O GLY A 3 2.210 -1.084 -2.075 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.210 -0.485 -3.100 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.113 -1.699 -3.728 1.00 0.00 H new ATOM 48 N ARG A 4 3.603 0.569 -1.463 1.00 0.00 N ATOM 49 CA ARG A 4 2.591 1.299 -0.709 1.00 0.00 C ATOM 50 C ARG A 4 1.285 1.452 -1.488 1.00 0.00 C ATOM 51 O ARG A 4 0.212 1.567 -0.896 1.00 0.00 O ATOM 52 CB ARG A 4 3.119 2.673 -0.312 1.00 0.00 C ATOM 53 CG ARG A 4 2.497 3.199 0.967 1.00 0.00 C ATOM 54 CD ARG A 4 3.155 4.490 1.420 1.00 0.00 C ATOM 55 NE ARG A 4 3.003 5.560 0.435 1.00 0.00 N ATOM 56 CZ ARG A 4 3.871 5.800 -0.546 1.00 0.00 C ATOM 57 NH1 ARG A 4 4.960 5.053 -0.682 1.00 0.00 N ATOM 58 NH2 ARG A 4 3.650 6.794 -1.396 1.00 0.00 N ATOM 0 H ARG A 4 4.524 1.007 -1.463 1.00 0.00 H new ATOM 0 HA ARG A 4 2.374 0.715 0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.201 2.619 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.926 3.378 -1.120 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.432 3.368 0.811 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.589 2.448 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.719 4.806 2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.215 4.312 1.601 1.00 0.00 H new ATOM 0 HE ARG A 4 2.181 6.160 0.504 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.138 4.287 -0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.619 5.245 -1.437 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.816 7.373 -1.298 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.314 6.979 -2.148 1.00 0.00 H new ATOM 72 N ASN A 5 1.380 1.461 -2.812 1.00 0.00 N ATOM 73 CA ASN A 5 0.199 1.609 -3.659 1.00 0.00 C ATOM 74 C ASN A 5 -0.490 0.265 -3.908 1.00 0.00 C ATOM 75 O ASN A 5 -1.496 0.200 -4.615 1.00 0.00 O ATOM 76 CB ASN A 5 0.583 2.251 -4.993 1.00 0.00 C ATOM 77 CG ASN A 5 -0.613 2.842 -5.714 1.00 0.00 C ATOM 78 OD1 ASN A 5 -1.451 3.508 -5.108 1.00 0.00 O ATOM 79 ND2 ASN A 5 -0.696 2.600 -7.017 1.00 0.00 N ATOM 0 H ASN A 5 2.258 1.368 -3.323 1.00 0.00 H new ATOM 0 HA ASN A 5 -0.504 2.255 -3.134 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.321 3.033 -4.818 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.056 1.504 -5.630 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.478 2.972 -7.556 1.00 0.00 H new ATOM 0 HD22 ASN A 5 0.022 2.042 -7.479 1.00 0.00 H new ATOM 86 N ASP A 6 0.054 -0.802 -3.330 1.00 0.00 N ATOM 87 CA ASP A 6 -0.510 -2.136 -3.494 1.00 0.00 C ATOM 88 C ASP A 6 -1.366 -2.513 -2.287 1.00 0.00 C ATOM 89 O ASP A 6 -1.070 -2.119 -1.159 1.00 0.00 O ATOM 90 CB ASP A 6 0.618 -3.159 -3.692 1.00 0.00 C ATOM 91 CG ASP A 6 0.165 -4.595 -3.488 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.063 -4.985 -2.324 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.038 -5.325 -4.493 1.00 0.00 O ATOM 0 H ASP A 6 0.887 -0.767 -2.742 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.150 -2.138 -4.377 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.024 -3.052 -4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.427 -2.938 -2.996 1.00 0.00 H new ATOM 98 N PRO A 7 -2.444 -3.287 -2.510 1.00 0.00 N ATOM 99 CA PRO A 7 -3.344 -3.720 -1.438 1.00 0.00 C ATOM 100 C PRO A 7 -2.594 -4.172 -0.187 1.00 0.00 C ATOM 101 O PRO A 7 -1.814 -5.124 -0.231 1.00 0.00 O ATOM 102 CB PRO A 7 -4.089 -4.892 -2.071 1.00 0.00 C ATOM 103 CG PRO A 7 -4.137 -4.563 -3.523 1.00 0.00 C ATOM 104 CD PRO A 7 -2.871 -3.803 -3.827 1.00 0.00 C ATOM 0 HA PRO A 7 -3.992 -2.914 -1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.570 -5.834 -1.894 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.091 -4.997 -1.654 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -4.200 -5.469 -4.125 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.016 -3.963 -3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.113 -4.450 -4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.051 -2.994 -4.535 1.00 0.00 H new ATOM 112 N CYS A 8 -2.838 -3.478 0.924 1.00 0.00 N ATOM 113 CA CYS A 8 -2.194 -3.793 2.200 1.00 0.00 C ATOM 114 C CYS A 8 -2.099 -5.305 2.423 1.00 0.00 C ATOM 115 O CYS A 8 -3.066 -6.033 2.199 1.00 0.00 O ATOM 116 CB CYS A 8 -2.972 -3.148 3.350 1.00 0.00 C ATOM 117 SG CYS A 8 -1.996 -2.871 4.846 1.00 0.00 S ATOM 0 H CYS A 8 -3.482 -2.688 0.966 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.181 -3.392 2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.374 -2.193 3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.823 -3.782 3.598 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.544 -4.008 5.286 1.00 0.00 H new ATOM 122 N PRO A 9 -0.927 -5.800 2.863 1.00 0.00 N ATOM 123 CA PRO A 9 -0.715 -7.232 3.108 1.00 0.00 C ATOM 124 C PRO A 9 -1.627 -7.786 4.198 1.00 0.00 C ATOM 125 O PRO A 9 -1.795 -9.000 4.318 1.00 0.00 O ATOM 126 CB PRO A 9 0.753 -7.315 3.547 1.00 0.00 C ATOM 127 CG PRO A 9 1.101 -5.939 4.000 1.00 0.00 C ATOM 128 CD PRO A 9 0.283 -5.008 3.152 1.00 0.00 C ATOM 0 HA PRO A 9 -0.943 -7.825 2.222 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.884 -8.040 4.351 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.393 -7.633 2.724 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.873 -5.806 5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.167 -5.745 3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.045 -4.085 3.681 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.809 -4.726 2.240 1.00 0.00 H new ATOM 136 N CYS A 10 -2.212 -6.897 4.996 1.00 0.00 N ATOM 137 CA CYS A 10 -3.104 -7.310 6.074 1.00 0.00 C ATOM 138 C CYS A 10 -4.258 -8.155 5.541 1.00 0.00 C ATOM 139 O CYS A 10 -4.820 -8.979 6.262 1.00 0.00 O ATOM 140 CB CYS A 10 -3.649 -6.085 6.814 1.00 0.00 C ATOM 141 SG CYS A 10 -4.710 -5.023 5.808 1.00 0.00 S ATOM 0 H CYS A 10 -2.084 -5.888 4.916 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.528 -7.919 6.770 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.212 -6.421 7.685 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.810 -5.495 7.184 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.043 -3.972 5.435 1.00 0.00 H new ATOM 146 N GLY A 11 -4.603 -7.951 4.272 1.00 0.00 N ATOM 147 CA GLY A 11 -5.686 -8.706 3.667 1.00 0.00 C ATOM 148 C GLY A 11 -7.041 -8.066 3.896 1.00 0.00 C ATOM 149 O GLY A 11 -8.062 -8.754 3.940 1.00 0.00 O ATOM 0 H GLY A 11 -4.152 -7.277 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.507 -8.796 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.692 -9.717 4.075 1.00 0.00 H new ATOM 153 N SER A 12 -7.053 -6.746 4.043 1.00 0.00 N ATOM 154 CA SER A 12 -8.293 -6.012 4.268 1.00 0.00 C ATOM 155 C SER A 12 -8.916 -5.577 2.946 1.00 0.00 C ATOM 156 O SER A 12 -10.134 -5.636 2.772 1.00 0.00 O ATOM 157 CB SER A 12 -8.032 -4.788 5.149 1.00 0.00 C ATOM 158 OG SER A 12 -7.923 -5.155 6.513 1.00 0.00 O ATOM 0 H SER A 12 -6.218 -6.162 4.010 1.00 0.00 H new ATOM 0 HA SER A 12 -8.992 -6.676 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.115 -4.294 4.828 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.842 -4.069 5.026 1.00 0.00 H new ATOM 0 HG SER A 12 -6.977 -5.223 6.759 1.00 0.00 H new ATOM 164 N GLY A 13 -8.073 -5.136 2.019 1.00 0.00 N ATOM 165 CA GLY A 13 -8.556 -4.693 0.724 1.00 0.00 C ATOM 166 C GLY A 13 -8.005 -3.335 0.339 1.00 0.00 C ATOM 167 O GLY A 13 -7.871 -3.023 -0.844 1.00 0.00 O ATOM 0 H GLY A 13 -7.062 -5.077 2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.277 -5.424 -0.035 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -9.645 -4.650 0.740 1.00 0.00 H new ATOM 171 N LYS A 14 -7.682 -2.524 1.343 1.00 0.00 N ATOM 172 CA LYS A 14 -7.140 -1.192 1.108 1.00 0.00 C ATOM 173 C LYS A 14 -5.630 -1.250 0.911 1.00 0.00 C ATOM 174 O LYS A 14 -4.953 -2.108 1.477 1.00 0.00 O ATOM 175 CB LYS A 14 -7.477 -0.269 2.282 1.00 0.00 C ATOM 176 CG LYS A 14 -8.924 -0.367 2.737 1.00 0.00 C ATOM 177 CD LYS A 14 -9.152 0.393 4.034 1.00 0.00 C ATOM 178 CE LYS A 14 -10.260 -0.238 4.861 1.00 0.00 C ATOM 179 NZ LYS A 14 -9.760 -1.373 5.686 1.00 0.00 N ATOM 0 H LYS A 14 -7.787 -2.768 2.328 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.593 -0.795 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.824 -0.509 3.121 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.264 0.761 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.578 0.030 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.193 -1.414 2.875 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.229 0.411 4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.408 1.429 3.810 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.702 0.517 5.512 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.051 -0.591 4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.553 -1.998 5.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.052 -1.910 5.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.325 -1.005 6.556 1.00 0.00 H new ATOM 193 N LYS A 15 -5.105 -0.332 0.105 1.00 0.00 N ATOM 194 CA LYS A 15 -3.672 -0.283 -0.164 1.00 0.00 C ATOM 195 C LYS A 15 -2.902 0.136 1.083 1.00 0.00 C ATOM 196 O LYS A 15 -3.486 0.623 2.052 1.00 0.00 O ATOM 197 CB LYS A 15 -3.375 0.686 -1.311 1.00 0.00 C ATOM 198 CG LYS A 15 -3.727 0.132 -2.682 1.00 0.00 C ATOM 199 CD LYS A 15 -5.232 0.047 -2.884 1.00 0.00 C ATOM 200 CE LYS A 15 -5.893 1.409 -2.745 1.00 0.00 C ATOM 201 NZ LYS A 15 -6.912 1.644 -3.805 1.00 0.00 N ATOM 0 H LYS A 15 -5.649 0.387 -0.372 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.348 -1.283 -0.453 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.930 1.610 -1.148 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.316 0.943 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.291 0.766 -3.454 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.288 -0.859 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.445 -0.362 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.659 -0.642 -2.155 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.365 1.485 -1.765 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.132 2.188 -2.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.339 2.583 -3.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.458 1.597 -4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.652 0.916 -3.743 1.00 0.00 H new ATOM 215 N TYR A 16 -1.588 -0.059 1.055 1.00 0.00 N ATOM 216 CA TYR A 16 -0.733 0.295 2.184 1.00 0.00 C ATOM 217 C TYR A 16 -1.006 1.721 2.659 1.00 0.00 C ATOM 218 O TYR A 16 -1.451 1.932 3.788 1.00 0.00 O ATOM 219 CB TYR A 16 0.737 0.147 1.786 1.00 0.00 C ATOM 220 CG TYR A 16 1.613 -0.489 2.847 1.00 0.00 C ATOM 221 CD1 TYR A 16 1.120 -1.472 3.698 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.939 -0.099 2.995 1.00 0.00 C ATOM 223 CE1 TYR A 16 1.922 -2.045 4.666 1.00 0.00 C ATOM 224 CE2 TYR A 16 3.747 -0.670 3.960 1.00 0.00 C ATOM 225 CZ TYR A 16 3.233 -1.641 4.794 1.00 0.00 C ATOM 226 OH TYR A 16 4.035 -2.209 5.757 1.00 0.00 O ATOM 0 H TYR A 16 -1.090 -0.461 0.261 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.957 -0.383 3.008 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.796 -0.452 0.877 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.136 1.132 1.545 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.093 -1.793 3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.344 0.663 2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.523 -2.806 5.320 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.776 -0.357 4.061 1.00 0.00 H new ATOM 0 HH TYR A 16 4.930 -1.813 5.712 1.00 0.00 H new ATOM 236 N LYS A 17 -0.738 2.697 1.795 1.00 0.00 N ATOM 237 CA LYS A 17 -0.956 4.102 2.133 1.00 0.00 C ATOM 238 C LYS A 17 -2.374 4.326 2.650 1.00 0.00 C ATOM 239 O LYS A 17 -2.615 5.210 3.472 1.00 0.00 O ATOM 240 CB LYS A 17 -0.710 4.990 0.911 1.00 0.00 C ATOM 241 CG LYS A 17 -1.573 4.630 -0.286 1.00 0.00 C ATOM 242 CD LYS A 17 -1.624 5.763 -1.298 1.00 0.00 C ATOM 243 CE LYS A 17 -2.482 6.915 -0.800 1.00 0.00 C ATOM 244 NZ LYS A 17 -3.858 6.868 -1.366 1.00 0.00 N ATOM 0 H LYS A 17 -0.370 2.542 0.857 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.251 4.369 2.920 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.897 6.029 1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.340 4.919 0.626 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.179 3.733 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.583 4.395 0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.614 6.120 -1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.023 5.392 -2.242 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.536 6.883 0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.011 7.861 -1.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.411 7.670 -1.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.809 6.924 -2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.317 5.977 -1.089 1.00 0.00 H new ATOM 258 N GLN A 18 -3.308 3.521 2.158 1.00 0.00 N ATOM 259 CA GLN A 18 -4.704 3.628 2.561 1.00 0.00 C ATOM 260 C GLN A 18 -5.007 2.751 3.772 1.00 0.00 C ATOM 261 O GLN A 18 -6.168 2.580 4.143 1.00 0.00 O ATOM 262 CB GLN A 18 -5.614 3.219 1.403 1.00 0.00 C ATOM 263 CG GLN A 18 -6.746 4.198 1.143 1.00 0.00 C ATOM 264 CD GLN A 18 -8.052 3.505 0.805 1.00 0.00 C ATOM 265 OE1 GLN A 18 -8.647 2.832 1.648 1.00 0.00 O ATOM 266 NE2 GLN A 18 -8.503 3.663 -0.433 1.00 0.00 N ATOM 0 H GLN A 18 -3.122 2.785 1.477 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.890 4.667 2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.014 3.121 0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.036 2.236 1.613 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.889 4.824 2.024 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.468 4.860 0.323 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -7.977 4.229 -1.099 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.375 3.218 -0.719 1.00 0.00 H new ATOM 275 N CYS A 19 -3.971 2.182 4.378 1.00 0.00 N ATOM 276 CA CYS A 19 -4.168 1.314 5.530 1.00 0.00 C ATOM 277 C CYS A 19 -2.963 1.361 6.483 1.00 0.00 C ATOM 278 O CYS A 19 -2.633 2.424 7.009 1.00 0.00 O ATOM 279 CB CYS A 19 -4.454 -0.108 5.039 1.00 0.00 C ATOM 280 SG CYS A 19 -5.208 -1.184 6.282 1.00 0.00 S ATOM 0 H CYS A 19 -2.999 2.304 4.095 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.024 1.667 6.105 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.113 -0.055 4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.520 -0.559 4.703 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.124 -2.422 5.893 1.00 0.00 H new ATOM 285 N HIS A 20 -2.317 0.217 6.719 1.00 0.00 N ATOM 286 CA HIS A 20 -1.170 0.160 7.622 1.00 0.00 C ATOM 287 C HIS A 20 0.019 0.941 7.069 1.00 0.00 C ATOM 288 O HIS A 20 0.859 1.426 7.830 1.00 0.00 O ATOM 289 CB HIS A 20 -0.766 -1.294 7.871 1.00 0.00 C ATOM 290 CG HIS A 20 -1.741 -2.047 8.721 1.00 0.00 C ATOM 291 ND1 HIS A 20 -2.542 -3.031 8.195 1.00 0.00 N ATOM 292 CD2 HIS A 20 -2.007 -1.922 10.045 1.00 0.00 C ATOM 293 CE1 HIS A 20 -3.271 -3.481 9.199 1.00 0.00 C ATOM 294 NE2 HIS A 20 -2.982 -2.840 10.341 1.00 0.00 N ATOM 0 H HIS A 20 -2.569 -0.678 6.299 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.467 0.621 8.564 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.662 -1.803 6.913 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.213 -1.314 8.350 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.568 -3.349 7.226 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.541 -1.233 10.733 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.007 -4.266 9.112 1.00 0.00 H new