USER MOD reduce.3.24.130724 H: found=0, std=0, add=146, rem=0, adj=4 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+ -121:sc= 0.282 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.199 K(o=-0.2,f=-3.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 97:sc= 1.14 USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.591 F(o=-2.1!,f=0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.350 2.501 7.897 1.00 0.00 N ATOM 2 CA ARG A 1 0.059 2.724 7.634 1.00 0.00 C ATOM 3 C ARG A 1 0.142 3.531 6.349 1.00 0.00 C ATOM 4 O ARG A 1 -0.906 3.922 5.835 1.00 0.00 O ATOM 5 CB ARG A 1 0.799 1.373 7.553 1.00 0.00 C ATOM 6 CG ARG A 1 2.325 1.480 7.667 1.00 0.00 C ATOM 7 CD ARG A 1 2.990 0.149 7.955 1.00 0.00 C ATOM 8 NE ARG A 1 2.573 -0.411 9.251 1.00 0.00 N ATOM 9 CZ ARG A 1 3.242 -1.332 9.959 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.431 -1.744 9.563 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.709 -1.832 11.068 1.00 0.00 N ATOM 0 H1 ARG A 1 -1.598 2.903 8.823 1.00 0.00 H new ATOM 0 H2 ARG A 1 -1.918 2.960 7.157 1.00 0.00 H new ATOM 0 H3 ARG A 1 -1.545 1.479 7.899 1.00 0.00 H new ATOM 0 HA ARG A 1 0.547 3.281 8.434 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.432 0.723 8.347 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.550 0.892 6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 1 2.726 1.887 6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 1 2.576 2.185 8.459 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.746 -0.557 7.161 1.00 0.00 H new ATOM 0 HD3 ARG A 1 4.073 0.276 7.947 1.00 0.00 H new ATOM 0 HE ARG A 1 1.697 -0.068 9.645 1.00 0.00 H new ATOM 0 HH11 ARG A 1 4.846 -1.361 8.714 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.935 -2.445 10.106 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.791 -1.515 11.380 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.217 -2.533 11.607 1.00 0.00 H new ATOM 27 N GLY A 2 1.351 3.764 5.817 1.00 0.00 N ATOM 28 CA GLY A 2 1.570 4.613 4.668 1.00 0.00 C ATOM 29 C GLY A 2 1.106 4.039 3.365 1.00 0.00 C ATOM 30 O GLY A 2 1.870 3.927 2.421 1.00 0.00 O ATOM 0 H GLY A 2 2.208 3.355 6.189 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.060 5.562 4.833 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.635 4.832 4.594 1.00 0.00 H new ATOM 34 N CYS A 3 -0.122 3.714 3.325 1.00 0.00 N ATOM 35 CA CYS A 3 -0.758 3.151 2.162 1.00 0.00 C ATOM 36 C CYS A 3 -1.572 4.212 1.439 1.00 0.00 C ATOM 37 O CYS A 3 -2.526 3.920 0.682 1.00 0.00 O ATOM 38 CB CYS A 3 -1.585 1.969 2.578 1.00 0.00 C ATOM 39 SG CYS A 3 -0.586 0.683 3.403 1.00 0.00 S ATOM 0 H CYS A 3 -0.753 3.828 4.118 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.008 2.800 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.376 2.300 3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.071 1.542 1.701 1.00 0.00 H new ATOM 44 N CYS A 4 -1.250 5.429 1.767 1.00 0.00 N ATOM 45 CA CYS A 4 -1.641 6.607 1.025 1.00 0.00 C ATOM 46 C CYS A 4 -0.358 7.366 0.732 1.00 0.00 C ATOM 47 O CYS A 4 -0.119 7.838 -0.387 1.00 0.00 O ATOM 48 CB CYS A 4 -2.618 7.489 1.813 1.00 0.00 C ATOM 49 SG CYS A 4 -4.132 6.637 2.378 1.00 0.00 S ATOM 0 H CYS A 4 -0.686 5.644 2.589 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.164 6.322 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.100 7.894 2.682 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.905 8.336 1.190 1.00 0.00 H new ATOM 54 N ASN A 5 0.468 7.436 1.768 1.00 0.00 N ATOM 55 CA ASN A 5 1.781 8.038 1.761 1.00 0.00 C ATOM 56 C ASN A 5 2.468 7.592 3.040 1.00 0.00 C ATOM 57 O ASN A 5 1.934 7.809 4.129 1.00 0.00 O ATOM 58 CB ASN A 5 1.662 9.574 1.752 1.00 0.00 C ATOM 59 CG ASN A 5 3.003 10.330 1.636 1.00 0.00 C ATOM 60 OD1 ASN A 5 4.056 9.853 2.052 1.00 0.00 O ATOM 61 ND2 ASN A 5 2.960 11.523 1.088 1.00 0.00 N ATOM 0 H ASN A 5 0.220 7.052 2.680 1.00 0.00 H new ATOM 0 HA ASN A 5 2.342 7.737 0.877 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.022 9.869 0.920 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.161 9.890 2.667 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.813 12.075 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.073 11.897 0.750 1.00 0.00 H new ATOM 68 N GLY A 6 3.587 6.928 2.922 1.00 0.00 N ATOM 69 CA GLY A 6 4.327 6.521 4.101 1.00 0.00 C ATOM 70 C GLY A 6 5.127 5.255 3.905 1.00 0.00 C ATOM 71 O GLY A 6 6.219 5.121 4.450 1.00 0.00 O ATOM 0 H GLY A 6 4.008 6.656 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.002 7.326 4.392 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.629 6.376 4.926 1.00 0.00 H new ATOM 75 N ARG A 7 4.606 4.314 3.152 1.00 0.00 N ATOM 76 CA ARG A 7 5.354 3.114 2.868 1.00 0.00 C ATOM 77 C ARG A 7 6.264 3.333 1.673 1.00 0.00 C ATOM 78 O ARG A 7 6.137 4.354 0.971 1.00 0.00 O ATOM 79 CB ARG A 7 4.446 1.891 2.682 1.00 0.00 C ATOM 80 CG ARG A 7 3.947 1.208 3.970 1.00 0.00 C ATOM 81 CD ARG A 7 5.075 0.516 4.753 1.00 0.00 C ATOM 82 NE ARG A 7 6.073 1.488 5.234 1.00 0.00 N ATOM 83 CZ ARG A 7 7.357 1.212 5.550 1.00 0.00 C ATOM 84 NH1 ARG A 7 7.820 -0.027 5.459 1.00 0.00 N ATOM 85 NH2 ARG A 7 8.174 2.194 5.946 1.00 0.00 N ATOM 0 H ARG A 7 3.678 4.355 2.730 1.00 0.00 H new ATOM 0 HA ARG A 7 5.977 2.895 3.735 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.578 2.196 2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.985 1.152 2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.471 1.952 4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.185 0.472 3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.653 -0.024 5.601 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.562 -0.222 4.116 1.00 0.00 H new ATOM 0 HE ARG A 7 5.767 2.455 5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.205 -0.780 5.149 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.791 -0.228 5.699 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.828 3.151 6.009 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.144 1.986 6.185 1.00 0.00 H new ATOM 99 N GLY A 8 7.154 2.391 1.424 1.00 0.00 N ATOM 100 CA GLY A 8 8.131 2.523 0.355 1.00 0.00 C ATOM 101 C GLY A 8 7.542 2.211 -0.999 1.00 0.00 C ATOM 102 O GLY A 8 7.984 1.288 -1.694 1.00 0.00 O ATOM 0 H GLY A 8 7.222 1.520 1.950 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.528 3.538 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.970 1.854 0.547 1.00 0.00 H new ATOM 106 N GLY A 9 6.549 2.969 -1.362 1.00 0.00 N ATOM 107 CA GLY A 9 5.867 2.790 -2.597 1.00 0.00 C ATOM 108 C GLY A 9 4.648 1.935 -2.412 1.00 0.00 C ATOM 109 O GLY A 9 4.678 0.945 -1.670 1.00 0.00 O ATOM 0 H GLY A 9 6.190 3.738 -0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.579 3.760 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.535 2.327 -3.323 1.00 0.00 H new ATOM 113 N CYS A 10 3.591 2.284 -3.084 1.00 0.00 N ATOM 114 CA CYS A 10 2.334 1.560 -2.976 1.00 0.00 C ATOM 115 C CYS A 10 2.373 0.242 -3.750 1.00 0.00 C ATOM 116 O CYS A 10 1.469 -0.565 -3.642 1.00 0.00 O ATOM 117 CB CYS A 10 1.181 2.427 -3.460 1.00 0.00 C ATOM 118 SG CYS A 10 1.034 4.013 -2.577 1.00 0.00 S ATOM 0 H CYS A 10 3.564 3.077 -3.725 1.00 0.00 H new ATOM 0 HA CYS A 10 2.180 1.319 -1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.309 2.625 -4.524 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.250 1.872 -3.349 1.00 0.00 H new ATOM 123 N SER A 11 3.439 0.033 -4.524 1.00 0.00 N ATOM 124 CA SER A 11 3.633 -1.200 -5.274 1.00 0.00 C ATOM 125 C SER A 11 3.866 -2.369 -4.303 1.00 0.00 C ATOM 126 O SER A 11 3.643 -3.543 -4.653 1.00 0.00 O ATOM 127 CB SER A 11 4.828 -1.041 -6.247 1.00 0.00 C ATOM 128 OG SER A 11 5.024 -2.194 -7.072 1.00 0.00 O ATOM 0 H SER A 11 4.188 0.714 -4.646 1.00 0.00 H new ATOM 0 HA SER A 11 2.740 -1.414 -5.861 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.662 -0.170 -6.881 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.735 -0.851 -5.674 1.00 0.00 H new ATOM 0 HG SER A 11 5.787 -2.044 -7.668 1.00 0.00 H new ATOM 134 N SER A 12 4.310 -2.034 -3.101 1.00 0.00 N ATOM 135 CA SER A 12 4.554 -2.963 -2.054 1.00 0.00 C ATOM 136 C SER A 12 3.259 -3.694 -1.677 1.00 0.00 C ATOM 137 O SER A 12 2.219 -3.057 -1.428 1.00 0.00 O ATOM 138 CB SER A 12 5.079 -2.176 -0.880 1.00 0.00 C ATOM 139 OG SER A 12 6.161 -1.348 -1.294 1.00 0.00 O ATOM 0 H SER A 12 4.511 -1.069 -2.838 1.00 0.00 H new ATOM 0 HA SER A 12 5.275 -3.719 -2.365 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.283 -1.564 -0.457 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.410 -2.856 -0.095 1.00 0.00 H new ATOM 0 HG SER A 12 5.831 -0.443 -1.471 1.00 0.00 H new ATOM 145 N ARG A 13 3.339 -5.021 -1.607 1.00 0.00 N ATOM 146 CA ARG A 13 2.180 -5.886 -1.354 1.00 0.00 C ATOM 147 C ARG A 13 1.453 -5.542 -0.053 1.00 0.00 C ATOM 148 O ARG A 13 0.249 -5.746 0.051 1.00 0.00 O ATOM 149 CB ARG A 13 2.571 -7.370 -1.378 1.00 0.00 C ATOM 150 CG ARG A 13 3.111 -7.877 -2.721 1.00 0.00 C ATOM 151 CD ARG A 13 2.133 -7.603 -3.861 1.00 0.00 C ATOM 152 NE ARG A 13 0.782 -8.082 -3.552 1.00 0.00 N ATOM 153 CZ ARG A 13 -0.345 -7.632 -4.113 1.00 0.00 C ATOM 154 NH1 ARG A 13 -0.302 -6.768 -5.130 1.00 0.00 N ATOM 155 NH2 ARG A 13 -1.509 -8.055 -3.663 1.00 0.00 N ATOM 0 H ARG A 13 4.213 -5.533 -1.724 1.00 0.00 H new ATOM 0 HA ARG A 13 1.481 -5.698 -2.169 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.326 -7.544 -0.611 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.699 -7.964 -1.107 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.065 -7.395 -2.935 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.303 -8.948 -2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.101 -6.532 -4.062 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.490 -8.087 -4.770 1.00 0.00 H new ATOM 0 HE ARG A 13 0.695 -8.819 -2.852 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.597 -6.445 -5.487 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.168 -6.431 -5.550 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.546 -8.721 -2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.373 -7.716 -4.086 1.00 0.00 H new ATOM 169 N TRP A 14 2.196 -4.985 0.902 1.00 0.00 N ATOM 170 CA TRP A 14 1.667 -4.545 2.205 1.00 0.00 C ATOM 171 C TRP A 14 0.483 -3.621 1.973 1.00 0.00 C ATOM 172 O TRP A 14 -0.641 -3.918 2.334 1.00 0.00 O ATOM 173 CB TRP A 14 2.782 -3.776 2.977 1.00 0.00 C ATOM 174 CG TRP A 14 2.612 -3.722 4.473 1.00 0.00 C ATOM 175 CD1 TRP A 14 3.394 -4.354 5.375 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.628 -3.007 5.243 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.932 -4.143 6.648 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.854 -3.320 6.595 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.573 -2.162 4.927 1.00 0.00 C ATOM 180 CZ2 TRP A 14 1.062 -2.820 7.617 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -0.205 -1.663 5.946 1.00 0.00 C ATOM 182 CH2 TRP A 14 0.041 -1.997 7.274 1.00 0.00 C ATOM 0 H TRP A 14 3.197 -4.822 0.797 1.00 0.00 H new ATOM 0 HA TRP A 14 1.349 -5.409 2.788 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.742 -4.242 2.754 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.826 -2.756 2.596 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.264 -4.944 5.127 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.333 -4.540 7.498 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.367 -1.901 3.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.252 -3.077 8.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.023 -0.999 5.710 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.595 -1.592 8.048 1.00 0.00 H new ATOM 193 N CYS A 15 0.744 -2.556 1.302 1.00 0.00 N ATOM 194 CA CYS A 15 -0.226 -1.548 1.032 1.00 0.00 C ATOM 195 C CYS A 15 -1.175 -1.918 -0.054 1.00 0.00 C ATOM 196 O CYS A 15 -2.119 -1.224 -0.299 1.00 0.00 O ATOM 197 CB CYS A 15 0.460 -0.284 0.732 1.00 0.00 C ATOM 198 SG CYS A 15 1.084 0.525 2.231 1.00 0.00 S ATOM 0 H CYS A 15 1.665 -2.353 0.913 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.839 -1.433 1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.290 -0.475 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.227 0.388 0.217 1.00 0.00 H new ATOM 203 N ARG A 16 -0.889 -2.966 -0.735 1.00 0.00 N ATOM 204 CA ARG A 16 -1.833 -3.483 -1.705 1.00 0.00 C ATOM 205 C ARG A 16 -2.922 -4.286 -1.004 1.00 0.00 C ATOM 206 O ARG A 16 -4.080 -4.280 -1.427 1.00 0.00 O ATOM 207 CB ARG A 16 -1.150 -4.339 -2.761 1.00 0.00 C ATOM 208 CG ARG A 16 -0.139 -3.598 -3.612 1.00 0.00 C ATOM 209 CD ARG A 16 -0.771 -2.430 -4.353 1.00 0.00 C ATOM 210 NE ARG A 16 -1.860 -2.845 -5.234 1.00 0.00 N ATOM 211 CZ ARG A 16 -2.687 -2.014 -5.863 1.00 0.00 C ATOM 212 NH1 ARG A 16 -2.545 -0.695 -5.732 1.00 0.00 N ATOM 213 NH2 ARG A 16 -3.642 -2.507 -6.628 1.00 0.00 N ATOM 0 H ARG A 16 -0.019 -3.493 -0.653 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.283 -2.629 -2.212 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.650 -5.172 -2.267 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.912 -4.766 -3.413 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.670 -3.232 -2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.305 -4.287 -4.331 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.149 -1.708 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.007 -1.922 -4.941 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.996 -3.846 -5.377 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.799 -0.318 -5.147 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.182 -0.063 -6.217 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.741 -3.517 -6.733 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.281 -1.878 -7.115 1.00 0.00 H new ATOM 227 N ASP A 17 -2.551 -4.960 0.072 1.00 0.00 N ATOM 228 CA ASP A 17 -3.488 -5.810 0.812 1.00 0.00 C ATOM 229 C ASP A 17 -4.144 -5.037 1.946 1.00 0.00 C ATOM 230 O ASP A 17 -5.332 -5.198 2.242 1.00 0.00 O ATOM 231 CB ASP A 17 -2.760 -7.013 1.402 1.00 0.00 C ATOM 232 CG ASP A 17 -3.729 -8.076 1.899 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.233 -8.884 1.073 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.988 -8.152 3.107 1.00 0.00 O ATOM 0 H ASP A 17 -1.607 -4.939 0.458 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.253 -6.144 0.111 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.103 -7.445 0.647 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.127 -6.685 2.226 1.00 0.00 H new ATOM 239 N HIS A 18 -3.377 -4.187 2.566 1.00 0.00 N ATOM 240 CA HIS A 18 -3.823 -3.416 3.718 1.00 0.00 C ATOM 241 C HIS A 18 -3.973 -1.959 3.265 1.00 0.00 C ATOM 242 O HIS A 18 -3.676 -1.004 4.002 1.00 0.00 O ATOM 243 CB HIS A 18 -2.765 -3.507 4.846 1.00 0.00 C ATOM 244 CG HIS A 18 -2.170 -4.889 5.111 1.00 0.00 C ATOM 245 ND1 HIS A 18 -0.895 -5.237 5.394 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.867 -6.071 5.074 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -0.806 -6.616 5.535 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.024 -7.068 5.331 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.412 -3.999 2.292 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.769 -3.800 4.099 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.950 -2.825 4.605 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.219 -3.148 5.770 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.116 -4.586 5.490 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.923 -6.174 4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.077 -7.195 5.764 1.00 0.00 H new ATOM 256 N ALA A 19 -4.465 -1.816 2.051 1.00 0.00 N ATOM 257 CA ALA A 19 -4.594 -0.541 1.365 1.00 0.00 C ATOM 258 C ALA A 19 -5.535 0.435 2.030 1.00 0.00 C ATOM 259 O ALA A 19 -6.617 0.075 2.520 1.00 0.00 O ATOM 260 CB ALA A 19 -5.044 -0.754 -0.066 1.00 0.00 C ATOM 0 H ALA A 19 -4.796 -2.605 1.496 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.599 -0.097 1.403 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.136 0.210 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.311 -1.366 -0.591 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.010 -1.259 -0.072 1.00 0.00 H new ATOM 266 N ARG A 20 -5.111 1.671 2.028 1.00 0.00 N ATOM 267 CA ARG A 20 -5.912 2.767 2.492 1.00 0.00 C ATOM 268 C ARG A 20 -6.355 3.601 1.296 1.00 0.00 C ATOM 269 O ARG A 20 -7.544 3.775 1.059 1.00 0.00 O ATOM 270 CB ARG A 20 -5.149 3.636 3.493 1.00 0.00 C ATOM 271 CG ARG A 20 -4.798 2.958 4.811 1.00 0.00 C ATOM 272 CD ARG A 20 -6.038 2.446 5.535 1.00 0.00 C ATOM 273 NE ARG A 20 -7.064 3.489 5.694 1.00 0.00 N ATOM 274 CZ ARG A 20 -8.039 3.484 6.605 1.00 0.00 C ATOM 275 NH1 ARG A 20 -8.066 2.564 7.559 1.00 0.00 N ATOM 276 NH2 ARG A 20 -8.969 4.429 6.575 1.00 0.00 N ATOM 0 H ARG A 20 -4.186 1.946 1.699 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.784 2.367 3.009 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.227 3.978 3.023 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.745 4.523 3.707 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.119 2.127 4.622 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.268 3.663 5.452 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.459 1.607 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -5.752 2.068 6.517 1.00 0.00 H new ATOM 0 HE ARG A 20 -7.027 4.282 5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.337 1.852 7.601 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.815 2.569 8.251 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.936 5.154 5.858 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.717 4.431 7.269 1.00 0.00 H new ATOM 290 N CYS A 21 -5.393 4.097 0.535 1.00 0.00 N ATOM 291 CA CYS A 21 -5.698 4.904 -0.634 1.00 0.00 C ATOM 292 C CYS A 21 -5.191 4.223 -1.904 1.00 0.00 C ATOM 293 O CYS A 21 -5.969 3.930 -2.808 1.00 0.00 O ATOM 294 CB CYS A 21 -5.088 6.304 -0.497 1.00 0.00 C ATOM 295 SG CYS A 21 -5.558 7.178 1.037 1.00 0.00 S ATOM 0 H CYS A 21 -4.397 3.955 0.705 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.781 5.006 -0.706 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.002 6.220 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.392 6.906 -1.353 1.00 0.00 H new ATOM 300 N CYS A 22 -3.903 3.934 -1.957 1.00 0.00 N ATOM 301 CA CYS A 22 -3.312 3.318 -3.132 1.00 0.00 C ATOM 302 C CYS A 22 -3.261 1.792 -3.003 1.00 0.00 C ATOM 303 O CYS A 22 -2.208 1.203 -2.773 1.00 0.00 O ATOM 304 CB CYS A 22 -1.919 3.922 -3.389 1.00 0.00 C ATOM 305 SG CYS A 22 -0.872 4.032 -1.892 1.00 0.00 S ATOM 0 H CYS A 22 -3.245 4.116 -1.199 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.943 3.531 -3.995 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.404 3.319 -4.137 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.038 4.920 -3.811 1.00 0.00 H new HETATM 310 N NH2 A 23 -4.399 1.156 -3.179 1.00 0.00 N TER 313 NH2 A 23