USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 154 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 14 ASN : amide:sc= 0 K(o=-0.69,f=-1.6) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -0.688 K(o=-0.69,f=0.19) USER MOD Single : A 2 ASN : amide:sc= -1.95! C(o=-1.9!,f=-6.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 153:sc= 1.27 (180deg=0.121) USER MOD ----------------------------------------------------------------- ATOM 23 N ASN A 2 1.066 5.294 -5.229 1.00 0.00 N ATOM 24 CA ASN A 2 -0.365 5.191 -4.967 1.00 0.00 C ATOM 25 C ASN A 2 -0.611 4.967 -3.481 1.00 0.00 C ATOM 26 O ASN A 2 -0.603 3.831 -3.005 1.00 0.00 O ATOM 27 CB ASN A 2 -0.989 4.053 -5.783 1.00 0.00 C ATOM 28 CG ASN A 2 -2.487 3.935 -5.559 1.00 0.00 C ATOM 29 OD1 ASN A 2 -3.159 4.915 -5.238 1.00 0.00 O ATOM 30 ND2 ASN A 2 -3.018 2.733 -5.721 1.00 0.00 N ATOM 0 HA ASN A 2 -0.836 6.126 -5.269 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.795 4.220 -6.842 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.509 3.112 -5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -4.018 2.594 -5.579 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.427 1.946 -5.988 1.00 0.00 H new ATOM 37 N TRP A 3 -0.829 6.060 -2.760 1.00 0.00 N ATOM 38 CA TRP A 3 -1.071 6.007 -1.320 1.00 0.00 C ATOM 39 C TRP A 3 -2.327 5.202 -1.000 1.00 0.00 C ATOM 40 O TRP A 3 -2.476 4.670 0.102 1.00 0.00 O ATOM 41 CB TRP A 3 -1.187 7.425 -0.744 1.00 0.00 C ATOM 42 CG TRP A 3 -2.135 8.310 -1.501 1.00 0.00 C ATOM 43 CD1 TRP A 3 -1.839 9.096 -2.578 1.00 0.00 C ATOM 44 CD2 TRP A 3 -3.528 8.507 -1.232 1.00 0.00 C ATOM 45 NE1 TRP A 3 -2.965 9.759 -3.001 1.00 0.00 N ATOM 46 CE2 TRP A 3 -4.015 9.416 -2.190 1.00 0.00 C ATOM 47 CE3 TRP A 3 -4.414 7.999 -0.277 1.00 0.00 C ATOM 48 CZ2 TRP A 3 -5.344 9.828 -2.221 1.00 0.00 C ATOM 49 CZ3 TRP A 3 -5.733 8.409 -0.307 1.00 0.00 C ATOM 50 CH2 TRP A 3 -6.188 9.314 -1.273 1.00 0.00 C ATOM 0 H TRP A 3 -0.843 7.002 -3.151 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.222 5.506 -0.856 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.515 7.360 0.293 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.200 7.887 -0.738 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -0.862 9.183 -3.031 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.012 10.403 -3.791 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.073 7.298 0.471 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.697 10.527 -2.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.425 8.025 0.428 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.226 9.613 -1.271 1.00 0.00 H new ATOM 61 N ARG A 4 -3.215 5.093 -1.979 1.00 0.00 N ATOM 62 CA ARG A 4 -4.456 4.351 -1.808 1.00 0.00 C ATOM 63 C ARG A 4 -4.178 2.885 -1.549 1.00 0.00 C ATOM 64 O ARG A 4 -4.984 2.184 -0.944 1.00 0.00 O ATOM 65 CB ARG A 4 -5.354 4.503 -3.030 1.00 0.00 C ATOM 66 CG ARG A 4 -6.314 5.677 -2.939 1.00 0.00 C ATOM 67 CD ARG A 4 -7.226 5.753 -4.153 1.00 0.00 C ATOM 68 NE ARG A 4 -8.172 6.868 -4.058 1.00 0.00 N ATOM 69 CZ ARG A 4 -9.370 6.887 -4.646 1.00 0.00 C ATOM 70 NH1 ARG A 4 -9.775 5.852 -5.376 1.00 0.00 N ATOM 71 NH2 ARG A 4 -10.164 7.945 -4.502 1.00 0.00 N ATOM 0 H ARG A 4 -3.098 5.510 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.973 4.766 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.730 4.623 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.927 3.586 -3.165 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.917 5.585 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.748 6.604 -2.851 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.622 5.865 -5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.777 4.818 -4.252 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.897 7.682 -3.507 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.169 5.039 -5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.691 5.871 -5.823 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.857 8.741 -3.943 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.080 7.960 -4.951 1.00 0.00 H new ATOM 85 N CYS A 5 -3.029 2.438 -2.006 1.00 0.00 N ATOM 86 CA CYS A 5 -2.609 1.060 -1.813 1.00 0.00 C ATOM 87 C CYS A 5 -2.480 0.756 -0.332 1.00 0.00 C ATOM 88 O CYS A 5 -2.735 -0.363 0.107 1.00 0.00 O ATOM 89 CB CYS A 5 -1.270 0.806 -2.491 1.00 0.00 C ATOM 90 SG CYS A 5 -1.401 0.326 -4.243 1.00 0.00 S ATOM 0 H CYS A 5 -2.360 3.012 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.364 0.411 -2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.661 1.707 -2.417 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.744 0.020 -1.949 1.00 0.00 H new ATOM 95 N CYS A 6 -2.122 1.773 0.440 1.00 0.00 N ATOM 96 CA CYS A 6 -1.948 1.611 1.876 1.00 0.00 C ATOM 97 C CYS A 6 -3.293 1.426 2.567 1.00 0.00 C ATOM 98 O CYS A 6 -3.361 1.015 3.727 1.00 0.00 O ATOM 99 CB CYS A 6 -1.203 2.810 2.460 1.00 0.00 C ATOM 100 SG CYS A 6 0.192 3.378 1.433 1.00 0.00 S ATOM 0 H CYS A 6 -1.947 2.717 0.096 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.353 0.715 2.050 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.905 3.634 2.591 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.830 2.548 3.450 1.00 0.00 H new ATOM 105 N LEU A 7 -4.362 1.722 1.841 1.00 0.00 N ATOM 106 CA LEU A 7 -5.711 1.576 2.364 1.00 0.00 C ATOM 107 C LEU A 7 -6.302 0.253 1.896 1.00 0.00 C ATOM 108 O LEU A 7 -7.420 -0.112 2.255 1.00 0.00 O ATOM 109 CB LEU A 7 -6.589 2.742 1.901 1.00 0.00 C ATOM 110 CG LEU A 7 -6.032 4.136 2.197 1.00 0.00 C ATOM 111 CD1 LEU A 7 -6.881 5.202 1.525 1.00 0.00 C ATOM 112 CD2 LEU A 7 -5.962 4.377 3.698 1.00 0.00 C ATOM 0 H LEU A 7 -4.319 2.067 0.882 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.673 1.584 3.453 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.747 2.652 0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.566 2.651 2.375 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.021 4.195 1.793 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.470 6.187 1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.880 5.042 0.447 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.903 5.143 1.899 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.563 5.373 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.961 4.298 4.126 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.311 3.632 4.156 1.00 0.00 H new ATOM 124 N ILE A 8 -5.526 -0.466 1.096 1.00 0.00 N ATOM 125 CA ILE A 8 -5.947 -1.749 0.560 1.00 0.00 C ATOM 126 C ILE A 8 -4.998 -2.850 1.027 1.00 0.00 C ATOM 127 O ILE A 8 -3.844 -2.902 0.599 1.00 0.00 O ATOM 128 CB ILE A 8 -5.988 -1.730 -0.987 1.00 0.00 C ATOM 129 CG1 ILE A 8 -6.804 -0.533 -1.487 1.00 0.00 C ATOM 130 CG2 ILE A 8 -6.575 -3.030 -1.521 1.00 0.00 C ATOM 131 CD1 ILE A 8 -6.666 -0.282 -2.974 1.00 0.00 C ATOM 0 H ILE A 8 -4.593 -0.177 0.803 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.953 -1.947 0.929 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.967 -1.633 -1.357 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.855 -0.697 -1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.492 0.360 -0.946 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.596 -2.999 -2.610 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.960 -3.868 -1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.589 -3.154 -1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.271 0.580 -3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.621 -0.086 -3.214 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.006 -1.159 -3.524 1.00 0.00 H new ATOM 143 N PRO A 9 -5.484 -3.756 1.895 1.00 0.00 N ATOM 144 CA PRO A 9 -4.683 -4.866 2.450 1.00 0.00 C ATOM 145 C PRO A 9 -4.035 -5.753 1.382 1.00 0.00 C ATOM 146 O PRO A 9 -3.167 -6.575 1.685 1.00 0.00 O ATOM 147 CB PRO A 9 -5.705 -5.673 3.255 1.00 0.00 C ATOM 148 CG PRO A 9 -6.786 -4.703 3.583 1.00 0.00 C ATOM 149 CD PRO A 9 -6.863 -3.763 2.414 1.00 0.00 C ATOM 0 HA PRO A 9 -3.844 -4.488 3.033 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.090 -6.513 2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.258 -6.087 4.159 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.736 -5.214 3.737 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.561 -4.164 4.504 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.574 -4.111 1.664 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.183 -2.767 2.719 1.00 0.00 H new ATOM 157 N ALA A 10 -4.469 -5.595 0.140 1.00 0.00 N ATOM 158 CA ALA A 10 -3.924 -6.368 -0.965 1.00 0.00 C ATOM 159 C ALA A 10 -2.724 -5.658 -1.590 1.00 0.00 C ATOM 160 O ALA A 10 -1.770 -6.301 -2.016 1.00 0.00 O ATOM 161 CB ALA A 10 -4.997 -6.626 -2.012 1.00 0.00 C ATOM 0 H ALA A 10 -5.200 -4.936 -0.128 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.582 -7.326 -0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.573 -7.205 -2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.819 -7.182 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.369 -5.675 -2.394 1.00 0.00 H new ATOM 167 N CYS A 11 -2.757 -4.328 -1.613 1.00 0.00 N ATOM 168 CA CYS A 11 -1.665 -3.560 -2.204 1.00 0.00 C ATOM 169 C CYS A 11 -0.660 -3.153 -1.134 1.00 0.00 C ATOM 170 O CYS A 11 0.544 -3.076 -1.391 1.00 0.00 O ATOM 171 CB CYS A 11 -2.198 -2.322 -2.936 1.00 0.00 C ATOM 172 SG CYS A 11 -1.072 -1.680 -4.223 1.00 0.00 S ATOM 0 H CYS A 11 -3.519 -3.765 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.161 -4.194 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.156 -2.568 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.387 -1.534 -2.207 1.00 0.00 H new ATOM 177 N ARG A 12 -1.154 -2.909 0.076 1.00 0.00 N ATOM 178 CA ARG A 12 -0.296 -2.523 1.192 1.00 0.00 C ATOM 179 C ARG A 12 0.593 -3.684 1.593 1.00 0.00 C ATOM 180 O ARG A 12 1.631 -3.502 2.212 1.00 0.00 O ATOM 181 CB ARG A 12 -1.132 -2.094 2.393 1.00 0.00 C ATOM 182 CG ARG A 12 -0.353 -1.257 3.393 1.00 0.00 C ATOM 183 CD ARG A 12 -1.144 -1.014 4.665 1.00 0.00 C ATOM 184 NE ARG A 12 -0.373 -0.247 5.643 1.00 0.00 N ATOM 185 CZ ARG A 12 -0.882 0.721 6.405 1.00 0.00 C ATOM 186 NH1 ARG A 12 -2.154 1.082 6.270 1.00 0.00 N ATOM 187 NH2 ARG A 12 -0.105 1.347 7.281 1.00 0.00 N ATOM 0 H ARG A 12 -2.145 -2.972 0.309 1.00 0.00 H new ATOM 0 HA ARG A 12 0.320 -1.684 0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.993 -1.524 2.044 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.519 -2.981 2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.582 -1.761 3.638 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.091 -0.301 2.940 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.063 -0.479 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.436 -1.970 5.100 1.00 0.00 H new ATOM 0 HE ARG A 12 0.617 -0.467 5.749 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.746 0.618 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.539 1.823 6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.877 1.087 7.369 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.490 2.088 7.866 1.00 0.00 H new ATOM 201 N ARG A 13 0.158 -4.877 1.239 1.00 0.00 N ATOM 202 CA ARG A 13 0.905 -6.088 1.540 1.00 0.00 C ATOM 203 C ARG A 13 2.242 -6.084 0.806 1.00 0.00 C ATOM 204 O ARG A 13 3.259 -6.523 1.339 1.00 0.00 O ATOM 205 CB ARG A 13 0.085 -7.313 1.139 1.00 0.00 C ATOM 206 CG ARG A 13 0.559 -8.610 1.770 1.00 0.00 C ATOM 207 CD ARG A 13 -0.394 -9.751 1.454 1.00 0.00 C ATOM 208 NE ARG A 13 -1.776 -9.421 1.809 1.00 0.00 N ATOM 209 CZ ARG A 13 -2.718 -10.326 2.068 1.00 0.00 C ATOM 210 NH1 ARG A 13 -2.435 -11.624 2.005 1.00 0.00 N ATOM 211 NH2 ARG A 13 -3.945 -9.929 2.386 1.00 0.00 N ATOM 0 H ARG A 13 -0.716 -5.037 0.738 1.00 0.00 H new ATOM 0 HA ARG A 13 1.101 -6.126 2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.956 -7.146 1.415 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.114 -7.417 0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.557 -8.853 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.637 -8.486 2.850 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.338 -9.987 0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.083 -10.644 1.996 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.033 -8.435 1.861 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.494 -11.929 1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.159 -12.314 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.163 -8.934 2.431 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.669 -10.619 2.585 1.00 0.00 H new ATOM 225 N ASN A 14 2.224 -5.566 -0.413 1.00 0.00 N ATOM 226 CA ASN A 14 3.422 -5.490 -1.240 1.00 0.00 C ATOM 227 C ASN A 14 4.148 -4.166 -1.015 1.00 0.00 C ATOM 228 O ASN A 14 5.363 -4.068 -1.178 1.00 0.00 O ATOM 229 CB ASN A 14 3.039 -5.647 -2.719 1.00 0.00 C ATOM 230 CG ASN A 14 4.131 -5.194 -3.674 1.00 0.00 C ATOM 231 OD1 ASN A 14 4.148 -4.044 -4.117 1.00 0.00 O ATOM 232 ND2 ASN A 14 5.044 -6.095 -4.002 1.00 0.00 N ATOM 0 H ASN A 14 1.386 -5.189 -0.855 1.00 0.00 H new ATOM 0 HA ASN A 14 4.097 -6.298 -0.959 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.803 -6.693 -2.917 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.133 -5.073 -2.915 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.797 -5.848 -4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.994 -7.037 -3.613 1.00 0.00 H new ATOM 239 N HIS A 15 3.399 -3.153 -0.607 1.00 0.00 N ATOM 240 CA HIS A 15 3.971 -1.831 -0.379 1.00 0.00 C ATOM 241 C HIS A 15 4.036 -1.513 1.107 1.00 0.00 C ATOM 242 O HIS A 15 3.953 -0.352 1.512 1.00 0.00 O ATOM 243 CB HIS A 15 3.159 -0.760 -1.115 1.00 0.00 C ATOM 244 CG HIS A 15 3.200 -0.898 -2.607 1.00 0.00 C ATOM 245 ND1 HIS A 15 4.309 -0.586 -3.364 1.00 0.00 N ATOM 246 CD2 HIS A 15 2.260 -1.324 -3.482 1.00 0.00 C ATOM 247 CE1 HIS A 15 4.048 -0.814 -4.638 1.00 0.00 C ATOM 248 NE2 HIS A 15 2.811 -1.264 -4.739 1.00 0.00 N ATOM 0 H HIS A 15 2.397 -3.218 -0.427 1.00 0.00 H new ATOM 0 HA HIS A 15 4.988 -1.833 -0.772 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.122 -0.809 -0.782 1.00 0.00 H new ATOM 0 HB3 HIS A 15 3.537 0.224 -0.839 1.00 0.00 H new ATOM 0 HD2 HIS A 15 1.260 -1.651 -3.237 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.732 -0.658 -5.460 1.00 0.00 H new ATOM 0 HE2 HIS A 15 2.342 -1.524 -5.607 1.00 0.00 H new ATOM 257 N LYS A 16 4.218 -2.549 1.913 1.00 0.00 N ATOM 258 CA LYS A 16 4.291 -2.398 3.363 1.00 0.00 C ATOM 259 C LYS A 16 5.559 -1.662 3.777 1.00 0.00 C ATOM 260 O LYS A 16 5.677 -1.198 4.908 1.00 0.00 O ATOM 261 CB LYS A 16 4.237 -3.768 4.045 1.00 0.00 C ATOM 262 CG LYS A 16 5.282 -4.749 3.532 1.00 0.00 C ATOM 263 CD LYS A 16 5.207 -6.080 4.265 1.00 0.00 C ATOM 264 CE LYS A 16 5.546 -5.927 5.739 1.00 0.00 C ATOM 265 NZ LYS A 16 5.469 -7.225 6.463 1.00 0.00 N ATOM 0 H LYS A 16 4.319 -3.510 1.587 1.00 0.00 H new ATOM 0 HA LYS A 16 3.432 -1.806 3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.372 -3.635 5.118 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.246 -4.198 3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.136 -4.912 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.276 -4.320 3.656 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.205 -6.496 4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.895 -6.789 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.550 -5.514 5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.860 -5.214 6.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.707 -7.078 7.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.505 -7.607 6.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.142 -7.898 6.042 1.00 0.00 H new ATOM 279 N LYS A 17 6.507 -1.563 2.856 1.00 0.00 N ATOM 280 CA LYS A 17 7.758 -0.880 3.131 1.00 0.00 C ATOM 281 C LYS A 17 7.581 0.621 3.048 1.00 0.00 C ATOM 282 O LYS A 17 8.366 1.385 3.612 1.00 0.00 O ATOM 283 CB LYS A 17 8.836 -1.316 2.146 1.00 0.00 C ATOM 284 CG LYS A 17 10.172 -1.618 2.809 1.00 0.00 C ATOM 285 CD LYS A 17 11.333 -0.951 2.080 1.00 0.00 C ATOM 286 CE LYS A 17 11.210 0.569 2.072 1.00 0.00 C ATOM 287 NZ LYS A 17 11.089 1.137 3.445 1.00 0.00 N ATOM 0 H LYS A 17 6.432 -1.947 1.914 1.00 0.00 H new ATOM 0 HA LYS A 17 8.066 -1.147 4.142 1.00 0.00 H new ATOM 0 HB2 LYS A 17 8.494 -2.203 1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.977 -0.532 1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.149 -1.276 3.844 1.00 0.00 H new ATOM 0 HG3 LYS A 17 10.330 -2.696 2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 17 12.271 -1.236 2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.373 -1.316 1.054 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.082 0.999 1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.338 0.857 1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.457 2.110 3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.089 1.143 3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.636 0.555 4.111 1.00 0.00 H new ATOM 301 N PHE A 18 6.570 1.030 2.311 1.00 0.00 N ATOM 302 CA PHE A 18 6.270 2.440 2.146 1.00 0.00 C ATOM 303 C PHE A 18 5.178 2.864 3.117 1.00 0.00 C ATOM 304 O PHE A 18 5.272 3.908 3.756 1.00 0.00 O ATOM 305 CB PHE A 18 5.835 2.732 0.707 1.00 0.00 C ATOM 306 CG PHE A 18 6.952 2.612 -0.291 1.00 0.00 C ATOM 307 CD1 PHE A 18 7.853 3.648 -0.466 1.00 0.00 C ATOM 308 CD2 PHE A 18 7.098 1.463 -1.054 1.00 0.00 C ATOM 309 CE1 PHE A 18 8.882 3.542 -1.382 1.00 0.00 C ATOM 310 CE2 PHE A 18 8.124 1.352 -1.972 1.00 0.00 C ATOM 311 CZ PHE A 18 9.019 2.393 -2.135 1.00 0.00 C ATOM 0 H PHE A 18 5.938 0.403 1.813 1.00 0.00 H new ATOM 0 HA PHE A 18 7.174 3.011 2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 18 5.036 2.045 0.431 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.421 3.739 0.658 1.00 0.00 H new ATOM 0 HD1 PHE A 18 7.751 4.549 0.120 1.00 0.00 H new ATOM 0 HD2 PHE A 18 6.402 0.647 -0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 18 9.579 4.357 -1.509 1.00 0.00 H new ATOM 0 HE2 PHE A 18 8.227 0.453 -2.562 1.00 0.00 H new ATOM 0 HZ PHE A 18 9.824 2.308 -2.850 1.00 0.00 H new ATOM 321 N CYS A 19 4.156 2.034 3.240 1.00 0.00 N ATOM 322 CA CYS A 19 3.040 2.336 4.127 1.00 0.00 C ATOM 323 C CYS A 19 3.271 1.743 5.515 1.00 0.00 C ATOM 324 O CYS A 19 2.477 0.930 5.999 1.00 0.00 O ATOM 325 CB CYS A 19 1.725 1.819 3.535 1.00 0.00 C ATOM 326 SG CYS A 19 1.615 1.959 1.720 1.00 0.00 S ATOM 0 H CYS A 19 4.074 1.149 2.740 1.00 0.00 H new ATOM 0 HA CYS A 19 2.972 3.419 4.227 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.600 0.773 3.816 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.897 2.370 3.981 1.00 0.00 H new