USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 147 hydrogens (2 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 Single : A 1 ARG N :NH3+ 179:sc=-0.00334 (180deg=-0.0104) USER MOD Single : A 5 ASN : amide:sc= -0.0179 K(o=-0.018,f=-1.1) USER MOD Single : A 11 SER OG : rot -30:sc= 0.646 USER MOD Single : A 12 SER OG : rot -103:sc= 0.739 USER MOD Single : A 18 HIS : no HD1:sc= -1.54 K(o=-1.5,f=0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.348 2.009 8.345 1.00 0.00 N ATOM 2 CA ARG A 1 0.332 2.143 7.300 1.00 0.00 C ATOM 3 C ARG A 1 0.540 3.364 6.430 1.00 0.00 C ATOM 4 O ARG A 1 -0.032 4.420 6.667 1.00 0.00 O ATOM 5 CB ARG A 1 -1.085 2.080 7.859 1.00 0.00 C ATOM 6 CG ARG A 1 -1.313 2.922 9.099 1.00 0.00 C ATOM 7 CD ARG A 1 -2.771 2.957 9.442 1.00 0.00 C ATOM 8 NE ARG A 1 -3.526 3.612 8.382 1.00 0.00 N ATOM 9 CZ ARG A 1 -4.855 3.779 8.372 1.00 0.00 C ATOM 10 NH1 ARG A 1 -5.622 3.181 9.287 1.00 0.00 N ATOM 11 NH2 ARG A 1 -5.404 4.525 7.436 1.00 0.00 N ATOM 0 H1 ARG A 1 1.146 1.166 8.920 1.00 0.00 H new ATOM 0 H2 ARG A 1 2.286 1.912 7.907 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.335 2.853 8.952 1.00 0.00 H new ATOM 0 HA ARG A 1 0.458 1.277 6.650 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.781 2.401 7.085 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.324 1.042 8.092 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.745 2.512 9.935 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.947 3.935 8.931 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.141 1.942 9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.917 3.488 10.383 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.001 3.972 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.197 2.591 10.002 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.633 3.314 9.271 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.818 4.969 6.728 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.415 4.659 7.418 1.00 0.00 H new ATOM 27 N GLY A 2 1.382 3.217 5.429 1.00 0.00 N ATOM 28 CA GLY A 2 1.651 4.285 4.511 1.00 0.00 C ATOM 29 C GLY A 2 1.100 3.970 3.161 1.00 0.00 C ATOM 30 O GLY A 2 1.795 4.073 2.149 1.00 0.00 O ATOM 0 H GLY A 2 1.893 2.356 5.236 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.210 5.210 4.882 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.726 4.449 4.441 1.00 0.00 H new ATOM 34 N CYS A 3 -0.146 3.612 3.153 1.00 0.00 N ATOM 35 CA CYS A 3 -0.837 3.151 1.952 1.00 0.00 C ATOM 36 C CYS A 3 -1.609 4.269 1.299 1.00 0.00 C ATOM 37 O CYS A 3 -2.513 4.051 0.482 1.00 0.00 O ATOM 38 CB CYS A 3 -1.726 1.995 2.315 1.00 0.00 C ATOM 39 SG CYS A 3 -0.811 0.735 3.236 1.00 0.00 S ATOM 0 H CYS A 3 -0.736 3.626 3.985 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.104 2.816 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.564 2.351 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.145 1.556 1.410 1.00 0.00 H new ATOM 44 N CYS A 4 -1.313 5.439 1.736 1.00 0.00 N ATOM 45 CA CYS A 4 -1.723 6.651 1.086 1.00 0.00 C ATOM 46 C CYS A 4 -0.468 7.458 0.862 1.00 0.00 C ATOM 47 O CYS A 4 -0.296 8.110 -0.168 1.00 0.00 O ATOM 48 CB CYS A 4 -2.752 7.426 1.912 1.00 0.00 C ATOM 49 SG CYS A 4 -4.229 6.445 2.373 1.00 0.00 S ATOM 0 H CYS A 4 -0.763 5.595 2.580 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.221 6.431 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.273 7.791 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.072 8.301 1.347 1.00 0.00 H new ATOM 54 N ASN A 5 0.422 7.370 1.845 1.00 0.00 N ATOM 55 CA ASN A 5 1.732 7.968 1.811 1.00 0.00 C ATOM 56 C ASN A 5 2.480 7.519 3.051 1.00 0.00 C ATOM 57 O ASN A 5 1.989 7.696 4.162 1.00 0.00 O ATOM 58 CB ASN A 5 1.637 9.489 1.805 1.00 0.00 C ATOM 59 CG ASN A 5 2.961 10.150 1.486 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.763 9.613 0.730 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.208 11.300 2.064 1.00 0.00 N ATOM 0 H ASN A 5 0.236 6.862 2.710 1.00 0.00 H new ATOM 0 HA ASN A 5 2.250 7.657 0.904 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.893 9.801 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.288 9.832 2.779 1.00 0.00 H new ATOM 0 HD21 ASN A 5 4.092 11.779 1.891 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.516 11.717 2.687 1.00 0.00 H new ATOM 68 N GLY A 6 3.612 6.891 2.879 1.00 0.00 N ATOM 69 CA GLY A 6 4.395 6.481 4.027 1.00 0.00 C ATOM 70 C GLY A 6 5.229 5.236 3.790 1.00 0.00 C ATOM 71 O GLY A 6 6.360 5.143 4.280 1.00 0.00 O ATOM 0 H GLY A 6 4.013 6.652 1.972 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.055 7.299 4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.724 6.302 4.867 1.00 0.00 H new ATOM 75 N ARG A 7 4.699 4.277 3.057 1.00 0.00 N ATOM 76 CA ARG A 7 5.446 3.055 2.771 1.00 0.00 C ATOM 77 C ARG A 7 6.428 3.276 1.646 1.00 0.00 C ATOM 78 O ARG A 7 6.516 4.374 1.101 1.00 0.00 O ATOM 79 CB ARG A 7 4.515 1.882 2.431 1.00 0.00 C ATOM 80 CG ARG A 7 3.925 1.101 3.606 1.00 0.00 C ATOM 81 CD ARG A 7 4.990 0.338 4.383 1.00 0.00 C ATOM 82 NE ARG A 7 5.863 1.242 5.116 1.00 0.00 N ATOM 83 CZ ARG A 7 7.057 0.926 5.629 1.00 0.00 C ATOM 84 NH1 ARG A 7 7.549 -0.291 5.477 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.748 1.831 6.304 1.00 0.00 N ATOM 0 H ARG A 7 3.765 4.313 2.650 1.00 0.00 H new ATOM 0 HA ARG A 7 5.995 2.797 3.677 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.690 2.267 1.832 1.00 0.00 H new ATOM 0 HB3 ARG A 7 5.067 1.183 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.412 1.790 4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.177 0.401 3.235 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.511 -0.351 5.079 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.583 -0.264 3.695 1.00 0.00 H new ATOM 0 HE ARG A 7 5.536 2.199 5.250 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.018 -0.996 4.966 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.460 -0.526 5.871 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.370 2.769 6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.659 1.590 6.695 1.00 0.00 H new ATOM 99 N GLY A 8 7.163 2.247 1.299 1.00 0.00 N ATOM 100 CA GLY A 8 8.098 2.343 0.210 1.00 0.00 C ATOM 101 C GLY A 8 7.388 2.125 -1.094 1.00 0.00 C ATOM 102 O GLY A 8 7.605 1.112 -1.775 1.00 0.00 O ATOM 0 H GLY A 8 7.130 1.336 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.575 3.323 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.889 1.603 0.332 1.00 0.00 H new ATOM 106 N GLY A 9 6.517 3.051 -1.417 1.00 0.00 N ATOM 107 CA GLY A 9 5.710 2.968 -2.589 1.00 0.00 C ATOM 108 C GLY A 9 4.374 2.336 -2.283 1.00 0.00 C ATOM 109 O GLY A 9 4.223 1.634 -1.274 1.00 0.00 O ATOM 0 H GLY A 9 6.354 3.890 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.558 3.965 -3.002 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.227 2.383 -3.350 1.00 0.00 H new ATOM 113 N CYS A 10 3.414 2.565 -3.131 1.00 0.00 N ATOM 114 CA CYS A 10 2.080 2.019 -2.945 1.00 0.00 C ATOM 115 C CYS A 10 1.969 0.632 -3.567 1.00 0.00 C ATOM 116 O CYS A 10 0.955 -0.044 -3.438 1.00 0.00 O ATOM 117 CB CYS A 10 1.044 2.944 -3.560 1.00 0.00 C ATOM 118 SG CYS A 10 1.064 4.653 -2.902 1.00 0.00 S ATOM 0 H CYS A 10 3.522 3.132 -3.972 1.00 0.00 H new ATOM 0 HA CYS A 10 1.895 1.934 -1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.203 2.981 -4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.054 2.518 -3.399 1.00 0.00 H new ATOM 123 N SER A 11 3.027 0.206 -4.230 1.00 0.00 N ATOM 124 CA SER A 11 3.058 -1.091 -4.865 1.00 0.00 C ATOM 125 C SER A 11 3.641 -2.136 -3.900 1.00 0.00 C ATOM 126 O SER A 11 3.964 -3.266 -4.296 1.00 0.00 O ATOM 127 CB SER A 11 3.863 -1.026 -6.188 1.00 0.00 C ATOM 128 OG SER A 11 3.859 -2.280 -6.874 1.00 0.00 O ATOM 0 H SER A 11 3.884 0.748 -4.342 1.00 0.00 H new ATOM 0 HA SER A 11 2.040 -1.393 -5.113 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.439 -0.257 -6.834 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.891 -0.732 -5.974 1.00 0.00 H new ATOM 0 HG SER A 11 3.798 -3.009 -6.222 1.00 0.00 H new ATOM 134 N SER A 12 3.750 -1.765 -2.648 1.00 0.00 N ATOM 135 CA SER A 12 4.217 -2.622 -1.632 1.00 0.00 C ATOM 136 C SER A 12 3.102 -3.600 -1.272 1.00 0.00 C ATOM 137 O SER A 12 1.937 -3.206 -1.221 1.00 0.00 O ATOM 138 CB SER A 12 4.601 -1.749 -0.453 1.00 0.00 C ATOM 139 OG SER A 12 3.586 -0.783 -0.195 1.00 0.00 O ATOM 0 H SER A 12 3.505 -0.831 -2.318 1.00 0.00 H new ATOM 0 HA SER A 12 5.084 -3.204 -1.945 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.755 -2.368 0.431 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.546 -1.246 -0.658 1.00 0.00 H new ATOM 0 HG SER A 12 3.871 0.090 -0.537 1.00 0.00 H new ATOM 145 N ARG A 13 3.441 -4.860 -1.031 1.00 0.00 N ATOM 146 CA ARG A 13 2.430 -5.889 -0.737 1.00 0.00 C ATOM 147 C ARG A 13 1.573 -5.529 0.471 1.00 0.00 C ATOM 148 O ARG A 13 0.390 -5.852 0.514 1.00 0.00 O ATOM 149 CB ARG A 13 3.051 -7.279 -0.579 1.00 0.00 C ATOM 150 CG ARG A 13 3.526 -7.902 -1.879 1.00 0.00 C ATOM 151 CD ARG A 13 4.067 -9.302 -1.646 1.00 0.00 C ATOM 152 NE ARG A 13 4.348 -10.003 -2.905 1.00 0.00 N ATOM 153 CZ ARG A 13 4.588 -11.315 -3.022 1.00 0.00 C ATOM 154 NH1 ARG A 13 4.672 -12.091 -1.935 1.00 0.00 N ATOM 155 NH2 ARG A 13 4.753 -11.848 -4.225 1.00 0.00 N ATOM 0 H ARG A 13 4.402 -5.201 -1.031 1.00 0.00 H new ATOM 0 HA ARG A 13 1.770 -5.923 -1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.895 -7.211 0.108 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.318 -7.941 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.701 -7.941 -2.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.301 -7.278 -2.324 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.980 -9.243 -1.053 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.346 -9.877 -1.065 1.00 0.00 H new ATOM 0 HE ARG A 13 4.361 -9.446 -3.759 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.553 -11.684 -1.007 1.00 0.00 H new ATOM 0 HH12 ARG A 13 4.855 -13.090 -2.034 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.697 -11.259 -5.056 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.936 -12.847 -4.319 1.00 0.00 H new ATOM 169 N TRP A 14 2.176 -4.830 1.414 1.00 0.00 N ATOM 170 CA TRP A 14 1.499 -4.343 2.614 1.00 0.00 C ATOM 171 C TRP A 14 0.345 -3.447 2.201 1.00 0.00 C ATOM 172 O TRP A 14 -0.791 -3.692 2.538 1.00 0.00 O ATOM 173 CB TRP A 14 2.503 -3.533 3.463 1.00 0.00 C ATOM 174 CG TRP A 14 2.174 -3.441 4.925 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.809 -4.105 5.913 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.156 -2.658 5.569 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.248 -3.814 7.125 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.237 -2.929 6.947 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.190 -1.767 5.128 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.387 -2.343 7.873 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.654 -1.186 6.051 1.00 0.00 C ATOM 182 CH2 TRP A 14 -0.549 -1.478 7.408 1.00 0.00 C ATOM 0 H TRP A 14 3.164 -4.578 1.373 1.00 0.00 H new ATOM 0 HA TRP A 14 1.120 -5.182 3.197 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.490 -3.982 3.356 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.567 -2.524 3.057 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.644 -4.774 5.767 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.543 -4.201 8.021 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.100 -1.531 4.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.467 -2.567 8.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.410 -0.492 5.715 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.226 -1.006 8.105 1.00 0.00 H new ATOM 193 N CYS A 15 0.651 -2.470 1.417 1.00 0.00 N ATOM 194 CA CYS A 15 -0.292 -1.486 0.992 1.00 0.00 C ATOM 195 C CYS A 15 -1.147 -1.914 -0.154 1.00 0.00 C ATOM 196 O CYS A 15 -2.075 -1.232 -0.522 1.00 0.00 O ATOM 197 CB CYS A 15 0.428 -0.245 0.691 1.00 0.00 C ATOM 198 SG CYS A 15 0.944 0.594 2.206 1.00 0.00 S ATOM 0 H CYS A 15 1.589 -2.328 1.042 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.994 -1.329 1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.302 -0.468 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.211 0.416 0.105 1.00 0.00 H new ATOM 203 N ARG A 16 -0.803 -2.986 -0.754 1.00 0.00 N ATOM 204 CA ARG A 16 -1.675 -3.583 -1.730 1.00 0.00 C ATOM 205 C ARG A 16 -2.780 -4.350 -1.014 1.00 0.00 C ATOM 206 O ARG A 16 -3.962 -4.231 -1.356 1.00 0.00 O ATOM 207 CB ARG A 16 -0.914 -4.504 -2.674 1.00 0.00 C ATOM 208 CG ARG A 16 0.020 -3.793 -3.638 1.00 0.00 C ATOM 209 CD ARG A 16 0.774 -4.798 -4.488 1.00 0.00 C ATOM 210 NE ARG A 16 -0.137 -5.692 -5.215 1.00 0.00 N ATOM 211 CZ ARG A 16 0.149 -6.947 -5.590 1.00 0.00 C ATOM 212 NH1 ARG A 16 1.365 -7.448 -5.386 1.00 0.00 N ATOM 213 NH2 ARG A 16 -0.782 -7.690 -6.192 1.00 0.00 N ATOM 0 H ARG A 16 0.075 -3.482 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.111 -2.789 -2.336 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.333 -5.210 -2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.633 -5.087 -3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.552 -3.122 -4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.726 -3.177 -3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.408 -4.269 -5.199 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.433 -5.390 -3.852 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.060 -5.329 -5.453 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.084 -6.877 -4.943 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.578 -8.403 -5.673 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.709 -7.303 -6.366 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.566 -8.645 -6.478 1.00 0.00 H new ATOM 227 N ASP A 17 -2.394 -5.084 0.016 1.00 0.00 N ATOM 228 CA ASP A 17 -3.319 -5.932 0.764 1.00 0.00 C ATOM 229 C ASP A 17 -4.127 -5.111 1.766 1.00 0.00 C ATOM 230 O ASP A 17 -5.334 -5.308 1.926 1.00 0.00 O ATOM 231 CB ASP A 17 -2.537 -7.014 1.511 1.00 0.00 C ATOM 232 CG ASP A 17 -3.417 -8.103 2.086 1.00 0.00 C ATOM 233 OD1 ASP A 17 -3.721 -9.069 1.367 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.761 -8.064 3.282 1.00 0.00 O ATOM 0 H ASP A 17 -1.434 -5.112 0.360 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.008 -6.392 0.056 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.813 -7.463 0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.971 -6.550 2.319 1.00 0.00 H new ATOM 239 N HIS A 18 -3.461 -4.179 2.415 1.00 0.00 N ATOM 240 CA HIS A 18 -4.058 -3.331 3.459 1.00 0.00 C ATOM 241 C HIS A 18 -4.262 -1.922 2.899 1.00 0.00 C ATOM 242 O HIS A 18 -4.169 -0.922 3.624 1.00 0.00 O ATOM 243 CB HIS A 18 -3.107 -3.239 4.678 1.00 0.00 C ATOM 244 CG HIS A 18 -2.644 -4.547 5.269 1.00 0.00 C ATOM 245 ND1 HIS A 18 -3.357 -5.715 5.234 1.00 0.00 N ATOM 246 CD2 HIS A 18 -1.501 -4.838 5.928 1.00 0.00 C ATOM 247 CE1 HIS A 18 -2.656 -6.655 5.862 1.00 0.00 C ATOM 248 NE2 HIS A 18 -1.511 -6.171 6.307 1.00 0.00 N ATOM 0 H HIS A 18 -2.477 -3.976 2.240 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.009 -3.765 3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.227 -2.668 4.382 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.609 -2.670 5.460 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.702 -4.139 6.129 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.980 -7.677 5.991 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -0.787 -6.672 6.821 1.00 0.00 H new ATOM 256 N ALA A 19 -4.576 -1.864 1.625 1.00 0.00 N ATOM 257 CA ALA A 19 -4.720 -0.615 0.887 1.00 0.00 C ATOM 258 C ALA A 19 -5.759 0.318 1.471 1.00 0.00 C ATOM 259 O ALA A 19 -6.878 -0.083 1.797 1.00 0.00 O ATOM 260 CB ALA A 19 -5.045 -0.884 -0.565 1.00 0.00 C ATOM 0 H ALA A 19 -4.743 -2.694 1.056 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.756 -0.113 0.969 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.148 0.062 -1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.242 -1.468 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.980 -1.441 -0.632 1.00 0.00 H new ATOM 266 N ARG A 20 -5.364 1.549 1.624 1.00 0.00 N ATOM 267 CA ARG A 20 -6.248 2.593 2.074 1.00 0.00 C ATOM 268 C ARG A 20 -6.555 3.535 0.927 1.00 0.00 C ATOM 269 O ARG A 20 -7.707 3.853 0.661 1.00 0.00 O ATOM 270 CB ARG A 20 -5.648 3.342 3.260 1.00 0.00 C ATOM 271 CG ARG A 20 -5.527 2.502 4.515 1.00 0.00 C ATOM 272 CD ARG A 20 -6.897 2.126 5.056 1.00 0.00 C ATOM 273 NE ARG A 20 -6.796 1.228 6.195 1.00 0.00 N ATOM 274 CZ ARG A 20 -7.642 1.182 7.225 1.00 0.00 C ATOM 275 NH1 ARG A 20 -8.652 2.047 7.314 1.00 0.00 N ATOM 276 NH2 ARG A 20 -7.474 0.263 8.160 1.00 0.00 N ATOM 0 H ARG A 20 -4.411 1.862 1.439 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.181 2.143 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.660 3.710 2.983 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.264 4.215 3.476 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.958 1.598 4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.972 3.054 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.433 3.029 5.350 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.482 1.651 4.268 1.00 0.00 H new ATOM 0 HE ARG A 20 -6.011 0.577 6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.784 2.753 6.590 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.293 2.003 8.106 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.703 -0.402 8.089 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.115 0.218 8.952 1.00 0.00 H new ATOM 290 N CYS A 21 -5.525 3.972 0.247 1.00 0.00 N ATOM 291 CA CYS A 21 -5.696 4.862 -0.877 1.00 0.00 C ATOM 292 C CYS A 21 -5.032 4.241 -2.098 1.00 0.00 C ATOM 293 O CYS A 21 -5.671 4.016 -3.123 1.00 0.00 O ATOM 294 CB CYS A 21 -5.075 6.227 -0.562 1.00 0.00 C ATOM 295 SG CYS A 21 -5.651 6.968 1.012 1.00 0.00 S ATOM 0 H CYS A 21 -4.556 3.726 0.452 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.757 5.010 -1.078 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.991 6.121 -0.525 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.301 6.914 -1.378 1.00 0.00 H new ATOM 300 N CYS A 22 -3.764 3.936 -1.964 1.00 0.00 N ATOM 301 CA CYS A 22 -3.000 3.327 -3.003 1.00 0.00 C ATOM 302 C CYS A 22 -2.423 1.990 -2.512 1.00 0.00 C ATOM 303 O CYS A 22 -1.515 1.955 -1.679 1.00 0.00 O ATOM 304 CB CYS A 22 -1.908 4.304 -3.462 1.00 0.00 C ATOM 305 SG CYS A 22 -0.797 4.911 -2.134 1.00 0.00 S ATOM 0 H CYS A 22 -3.233 4.111 -1.111 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.632 3.105 -3.863 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.303 3.815 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.386 5.162 -3.935 1.00 0.00 H new HETATM 310 N NH2 A 23 -3.011 0.899 -2.948 1.00 0.00 N TER 313 NH2 A 23