USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 Single : A 1 ALA N :NH3+ 177:sc= 0 (180deg=-0.00822) USER MOD Single : A 2 THR OG1 : rot 140:sc= -2! USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.412 F(o=-1.1,f=-0.41) USER MOD Single : A 12 THR OG1 : rot 145:sc= 1.33 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-2.2) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.135 (180deg=-0.521) USER MOD Single : A 21 ASN : amide:sc= -1.52 K(o=-1.5,f=-9.6!) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.23) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.138 -8.948 -0.514 1.00 0.00 N ATOM 2 CA ALA A 1 -10.356 -8.102 0.382 1.00 0.00 C ATOM 3 C ALA A 1 -8.938 -8.247 -0.025 1.00 0.00 C ATOM 4 O ALA A 1 -8.090 -8.647 0.782 1.00 0.00 O ATOM 5 CB ALA A 1 -10.557 -8.516 1.852 1.00 0.00 C ATOM 0 H1 ALA A 1 -12.139 -8.918 -0.234 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.041 -8.602 -1.490 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.792 -9.927 -0.458 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.675 -7.062 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -9.963 -7.869 2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.610 -8.422 2.116 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -10.240 -9.550 1.985 1.00 0.00 H new ATOM 11 N THR A 2 -8.577 -7.966 -1.317 1.00 0.00 N ATOM 12 CA THR A 2 -7.253 -8.126 -1.704 1.00 0.00 C ATOM 13 C THR A 2 -6.542 -6.861 -1.393 1.00 0.00 C ATOM 14 O THR A 2 -7.192 -5.867 -1.040 1.00 0.00 O ATOM 15 CB THR A 2 -7.206 -8.400 -3.212 1.00 0.00 C ATOM 16 OG1 THR A 2 -7.849 -7.328 -3.900 1.00 0.00 O ATOM 17 CG2 THR A 2 -7.951 -9.710 -3.516 1.00 0.00 C ATOM 0 H THR A 2 -9.211 -7.639 -2.046 1.00 0.00 H new ATOM 0 HA THR A 2 -6.784 -8.959 -1.181 1.00 0.00 H new ATOM 0 HB THR A 2 -6.169 -8.484 -3.538 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.344 -7.111 -4.711 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.919 -9.907 -4.588 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.474 -10.532 -2.982 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.989 -9.621 -3.194 1.00 0.00 H new ATOM 25 N CYS A 3 -5.173 -6.768 -1.529 1.00 0.00 N ATOM 26 CA CYS A 3 -4.519 -5.560 -1.191 1.00 0.00 C ATOM 27 C CYS A 3 -4.694 -4.554 -2.321 1.00 0.00 C ATOM 28 O CYS A 3 -3.804 -3.731 -2.560 1.00 0.00 O ATOM 29 CB CYS A 3 -3.024 -5.802 -0.765 1.00 0.00 C ATOM 30 SG CYS A 3 -2.034 -6.659 -2.021 1.00 0.00 S ATOM 0 H CYS A 3 -4.565 -7.516 -1.863 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.984 -5.127 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.559 -4.841 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.008 -6.384 0.156 1.00 0.00 H new ATOM 35 N GLU A 4 -5.900 -4.505 -3.059 1.00 0.00 N ATOM 36 CA GLU A 4 -6.075 -3.525 -4.071 1.00 0.00 C ATOM 37 C GLU A 4 -6.883 -2.413 -3.518 1.00 0.00 C ATOM 38 O GLU A 4 -7.165 -1.446 -4.229 1.00 0.00 O ATOM 39 CB GLU A 4 -6.850 -4.020 -5.293 1.00 0.00 C ATOM 40 CG GLU A 4 -8.255 -4.448 -4.852 1.00 0.00 C ATOM 41 CD GLU A 4 -9.061 -4.819 -6.046 1.00 0.00 C ATOM 42 OE1 GLU A 4 -8.592 -4.670 -7.181 1.00 0.00 O ATOM 43 OE2 GLU A 4 -10.340 -5.333 -5.883 1.00 0.00 O ATOM 0 H GLU A 4 -6.690 -5.136 -2.925 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.070 -3.240 -4.382 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.914 -3.232 -6.043 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.329 -4.858 -5.756 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.190 -5.294 -4.167 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.741 -3.636 -4.311 1.00 0.00 H new ATOM 50 N ASP A 5 -7.290 -2.420 -2.198 1.00 0.00 N ATOM 51 CA ASP A 5 -7.920 -1.245 -1.675 1.00 0.00 C ATOM 52 C ASP A 5 -6.882 -0.628 -0.816 1.00 0.00 C ATOM 53 O ASP A 5 -7.072 0.393 -0.148 1.00 0.00 O ATOM 54 CB ASP A 5 -9.183 -1.531 -0.839 1.00 0.00 C ATOM 55 CG ASP A 5 -9.810 -0.225 -0.392 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.436 0.977 -1.002 1.00 0.00 O ATOM 57 OD2 ASP A 5 -10.672 -0.222 0.495 1.00 0.00 O ATOM 0 H ASP A 5 -7.183 -3.198 -1.547 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.266 -0.610 -2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.898 -2.105 -1.428 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.926 -2.137 0.029 1.00 0.00 H new ATOM 62 N CYS A 6 -5.653 -1.231 -0.805 1.00 0.00 N ATOM 63 CA CYS A 6 -4.636 -0.713 -0.026 1.00 0.00 C ATOM 64 C CYS A 6 -3.556 0.011 -0.827 1.00 0.00 C ATOM 65 O CYS A 6 -2.636 0.528 -0.187 1.00 0.00 O ATOM 66 CB CYS A 6 -3.884 -1.888 0.580 1.00 0.00 C ATOM 67 SG CYS A 6 -4.916 -2.987 1.587 1.00 0.00 S ATOM 0 H CYS A 6 -5.408 -2.063 -1.342 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.110 -0.027 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.430 -2.468 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.070 -1.506 1.196 1.00 0.00 H new ATOM 72 N PRO A 7 -3.495 0.087 -2.270 1.00 0.00 N ATOM 73 CA PRO A 7 -2.292 0.311 -2.952 1.00 0.00 C ATOM 74 C PRO A 7 -2.078 1.776 -3.046 1.00 0.00 C ATOM 75 O PRO A 7 -1.101 2.237 -3.641 1.00 0.00 O ATOM 76 CB PRO A 7 -2.552 -0.290 -4.328 1.00 0.00 C ATOM 77 CG PRO A 7 -3.921 0.292 -4.559 1.00 0.00 C ATOM 78 CD PRO A 7 -4.577 -0.082 -3.199 1.00 0.00 C ATOM 0 HA PRO A 7 -1.412 -0.120 -2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.824 0.027 -5.075 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.549 -1.380 -4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.897 1.368 -4.733 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.432 -0.158 -5.411 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.419 0.569 -2.963 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.955 -1.104 -3.199 1.00 0.00 H new ATOM 86 N GLU A 8 -2.973 2.600 -2.429 1.00 0.00 N ATOM 87 CA GLU A 8 -2.822 3.987 -2.456 1.00 0.00 C ATOM 88 C GLU A 8 -2.466 4.413 -1.078 1.00 0.00 C ATOM 89 O GLU A 8 -2.014 5.538 -0.847 1.00 0.00 O ATOM 90 CB GLU A 8 -4.218 4.556 -2.759 1.00 0.00 C ATOM 91 CG GLU A 8 -4.235 6.086 -2.693 1.00 0.00 C ATOM 92 CD GLU A 8 -5.646 6.534 -2.871 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.512 5.719 -3.209 1.00 0.00 O ATOM 94 OE2 GLU A 8 -5.988 7.856 -2.637 1.00 0.00 O ATOM 0 H GLU A 8 -3.793 2.273 -1.918 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.074 4.312 -3.179 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.536 4.231 -3.750 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.937 4.153 -2.046 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.842 6.432 -1.737 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.599 6.509 -3.470 1.00 0.00 H new ATOM 101 N HIS A 9 -2.674 3.525 -0.045 1.00 0.00 N ATOM 102 CA HIS A 9 -2.671 3.992 1.296 1.00 0.00 C ATOM 103 C HIS A 9 -1.278 4.370 1.744 1.00 0.00 C ATOM 104 O HIS A 9 -1.116 4.917 2.844 1.00 0.00 O ATOM 105 CB HIS A 9 -3.250 2.896 2.249 1.00 0.00 C ATOM 106 CG HIS A 9 -3.415 3.369 3.695 1.00 0.00 C ATOM 107 ND1 HIS A 9 -3.598 4.622 4.109 1.00 0.00 N flip ATOM 108 CD2 HIS A 9 -3.415 2.557 4.802 1.00 0.00 C flip ATOM 109 CE1 HIS A 9 -3.698 4.550 5.522 1.00 0.00 C flip ATOM 110 NE2 HIS A 9 -3.591 3.345 5.939 1.00 0.00 N flip ATOM 0 H HIS A 9 -2.836 2.524 -0.158 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.298 4.882 1.340 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.218 2.570 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.592 2.027 2.232 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.298 1.483 4.794 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.846 5.405 6.165 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.627 3.026 6.907 1.00 0.00 H new ATOM 119 N CYS A 10 -0.176 4.111 0.963 1.00 0.00 N ATOM 120 CA CYS A 10 1.092 4.468 1.469 1.00 0.00 C ATOM 121 C CYS A 10 1.629 5.558 0.606 1.00 0.00 C ATOM 122 O CYS A 10 2.719 6.101 0.852 1.00 0.00 O ATOM 123 CB CYS A 10 2.035 3.246 1.529 1.00 0.00 C ATOM 124 SG CYS A 10 3.623 3.721 2.256 1.00 0.00 S ATOM 0 H CYS A 10 -0.187 3.679 0.039 1.00 0.00 H new ATOM 0 HA CYS A 10 1.010 4.825 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.578 2.453 2.121 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.190 2.847 0.527 1.00 0.00 H new ATOM 129 N ALA A 11 0.812 6.022 -0.433 1.00 0.00 N ATOM 130 CA ALA A 11 1.165 7.184 -1.182 1.00 0.00 C ATOM 131 C ALA A 11 1.002 8.309 -0.271 1.00 0.00 C ATOM 132 O ALA A 11 1.575 9.383 -0.484 1.00 0.00 O ATOM 133 CB ALA A 11 0.216 7.369 -2.378 1.00 0.00 C ATOM 0 H ALA A 11 -0.061 5.579 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 11 2.181 7.103 -1.570 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.503 8.261 -2.936 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.278 6.498 -3.030 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.807 7.480 -2.017 1.00 0.00 H new ATOM 139 N THR A 12 0.214 8.081 0.844 1.00 0.00 N ATOM 140 CA THR A 12 0.098 8.985 1.897 1.00 0.00 C ATOM 141 C THR A 12 1.422 9.623 2.230 1.00 0.00 C ATOM 142 O THR A 12 1.466 10.805 2.587 1.00 0.00 O ATOM 143 CB THR A 12 -0.356 8.092 3.040 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.576 7.440 2.660 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.566 8.915 4.321 1.00 0.00 C ATOM 0 H THR A 12 -0.338 7.233 0.972 1.00 0.00 H new ATOM 0 HA THR A 12 -0.577 9.812 1.676 1.00 0.00 H new ATOM 0 HB THR A 12 0.412 7.346 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.598 6.538 3.043 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.891 8.257 5.127 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.370 9.397 4.601 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.327 9.675 4.144 1.00 0.00 H new ATOM 153 N GLN A 13 2.620 8.884 2.141 1.00 0.00 N ATOM 154 CA GLN A 13 3.857 9.556 2.386 1.00 0.00 C ATOM 155 C GLN A 13 4.837 9.234 1.300 1.00 0.00 C ATOM 156 O GLN A 13 5.459 10.156 0.763 1.00 0.00 O ATOM 157 CB GLN A 13 4.469 9.035 3.712 1.00 0.00 C ATOM 158 CG GLN A 13 3.536 9.369 4.894 1.00 0.00 C ATOM 159 CD GLN A 13 4.178 9.003 6.197 1.00 0.00 C ATOM 160 OE1 GLN A 13 5.330 8.558 6.217 1.00 0.00 O ATOM 161 NE2 GLN A 13 3.471 9.179 7.392 1.00 0.00 N ATOM 0 H GLN A 13 2.689 7.892 1.913 1.00 0.00 H new ATOM 0 HA GLN A 13 3.665 10.628 2.429 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.622 7.957 3.652 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.448 9.487 3.872 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.298 10.433 4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.594 8.831 4.783 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.520 9.547 7.372 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.907 8.940 8.283 1.00 0.00 H new ATOM 170 N ASN A 14 5.101 7.927 0.902 1.00 0.00 N ATOM 171 CA ASN A 14 6.214 7.714 0.019 1.00 0.00 C ATOM 172 C ASN A 14 5.831 7.008 -1.237 1.00 0.00 C ATOM 173 O ASN A 14 6.635 6.968 -2.179 1.00 0.00 O ATOM 174 CB ASN A 14 7.187 6.673 0.655 1.00 0.00 C ATOM 175 CG ASN A 14 7.817 7.093 1.950 1.00 0.00 C ATOM 176 OD1 ASN A 14 7.617 8.219 2.418 1.00 0.00 O ATOM 177 ND2 ASN A 14 8.647 6.184 2.626 1.00 0.00 N ATOM 0 H ASN A 14 4.576 7.097 1.179 1.00 0.00 H new ATOM 0 HA ASN A 14 6.623 8.708 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.642 5.744 0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.979 6.455 -0.062 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.087 6.452 3.506 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.810 5.255 2.237 1.00 0.00 H new ATOM 184 N ALA A 15 4.695 6.248 -1.290 1.00 0.00 N ATOM 185 CA ALA A 15 4.774 5.041 -2.005 1.00 0.00 C ATOM 186 C ALA A 15 3.597 4.662 -2.829 1.00 0.00 C ATOM 187 O ALA A 15 2.611 5.396 -2.892 1.00 0.00 O ATOM 188 CB ALA A 15 4.842 4.011 -0.894 1.00 0.00 C ATOM 0 H ALA A 15 3.796 6.470 -0.862 1.00 0.00 H new ATOM 0 HA ALA A 15 5.600 5.118 -2.712 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.907 3.013 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.722 4.198 -0.278 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.946 4.081 -0.277 1.00 0.00 H new ATOM 194 N ARG A 16 3.599 3.434 -3.480 1.00 0.00 N ATOM 195 CA ARG A 16 2.387 2.893 -3.978 1.00 0.00 C ATOM 196 C ARG A 16 2.091 1.875 -2.880 1.00 0.00 C ATOM 197 O ARG A 16 2.637 2.106 -1.794 1.00 0.00 O ATOM 198 CB ARG A 16 2.542 2.302 -5.415 1.00 0.00 C ATOM 199 CG ARG A 16 1.192 1.917 -6.069 1.00 0.00 C ATOM 200 CD ARG A 16 0.473 3.259 -6.397 1.00 0.00 C ATOM 201 NE ARG A 16 -0.786 3.115 -7.110 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.886 2.550 -8.426 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.242 2.052 -9.132 1.00 0.00 N ATOM 204 NH2 ARG A 16 -2.155 2.501 -9.044 1.00 0.00 N ATOM 0 H ARG A 16 4.428 2.861 -3.639 1.00 0.00 H new ATOM 0 HA ARG A 16 1.575 3.602 -4.139 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.049 3.031 -6.047 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.181 1.420 -5.370 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.351 1.329 -6.973 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.591 1.308 -5.393 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.288 3.794 -5.465 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.143 3.879 -6.993 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.641 3.431 -6.652 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.168 2.088 -8.705 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.126 1.658 -10.066 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.974 2.862 -8.556 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.252 2.104 -9.979 1.00 0.00 H new ATOM 218 N ALA A 17 1.354 0.670 -2.964 1.00 0.00 N ATOM 219 CA ALA A 17 1.287 -0.088 -1.724 1.00 0.00 C ATOM 220 C ALA A 17 0.840 -1.553 -1.805 1.00 0.00 C ATOM 221 O ALA A 17 0.134 -1.944 -2.742 1.00 0.00 O ATOM 222 CB ALA A 17 0.332 0.688 -0.792 1.00 0.00 C ATOM 0 H ALA A 17 0.878 0.288 -3.781 1.00 0.00 H new ATOM 0 HA ALA A 17 2.313 -0.169 -1.366 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.244 0.162 0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.727 1.689 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.651 0.762 -1.258 1.00 0.00 H new ATOM 228 N LYS A 18 1.325 -2.453 -0.785 1.00 0.00 N ATOM 229 CA LYS A 18 1.128 -3.914 -0.727 1.00 0.00 C ATOM 230 C LYS A 18 1.547 -4.319 0.657 1.00 0.00 C ATOM 231 O LYS A 18 2.358 -3.561 1.187 1.00 0.00 O ATOM 232 CB LYS A 18 2.281 -4.562 -1.563 1.00 0.00 C ATOM 233 CG LYS A 18 2.195 -4.288 -3.062 1.00 0.00 C ATOM 234 CD LYS A 18 1.278 -5.242 -3.832 1.00 0.00 C ATOM 235 CE LYS A 18 2.092 -6.472 -4.329 1.00 0.00 C ATOM 236 NZ LYS A 18 2.774 -7.177 -3.231 1.00 0.00 N ATOM 0 H LYS A 18 1.868 -2.111 0.008 1.00 0.00 H new ATOM 0 HA LYS A 18 0.117 -4.183 -1.033 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.237 -4.192 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.271 -5.640 -1.401 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.844 -3.267 -3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.197 -4.346 -3.487 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.460 -5.571 -3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.830 -4.724 -4.680 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.423 -7.164 -4.841 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.831 -6.144 -5.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.115 -8.099 -3.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.581 -6.609 -2.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.109 -7.321 -2.445 1.00 0.00 H new ATOM 250 N CYS A 19 1.269 -5.507 1.397 1.00 0.00 N ATOM 251 CA CYS A 19 0.146 -6.422 1.382 1.00 0.00 C ATOM 252 C CYS A 19 0.507 -6.971 2.737 1.00 0.00 C ATOM 253 O CYS A 19 1.392 -7.825 2.792 1.00 0.00 O ATOM 254 CB CYS A 19 0.216 -7.556 0.303 1.00 0.00 C ATOM 255 SG CYS A 19 -0.028 -6.978 -1.416 1.00 0.00 S ATOM 0 H CYS A 19 1.954 -5.824 2.083 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.837 -5.998 1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.186 -8.049 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.541 -8.306 0.532 1.00 0.00 H new ATOM 260 N ASP A 20 0.112 -6.306 3.885 1.00 0.00 N ATOM 261 CA ASP A 20 1.032 -6.196 5.015 1.00 0.00 C ATOM 262 C ASP A 20 0.932 -7.425 5.864 1.00 0.00 C ATOM 263 O ASP A 20 0.564 -8.475 5.331 1.00 0.00 O ATOM 264 CB ASP A 20 0.746 -4.873 5.796 1.00 0.00 C ATOM 265 CG ASP A 20 1.722 -4.504 6.875 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.718 -5.197 7.077 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.511 -3.343 7.654 1.00 0.00 O ATOM 0 H ASP A 20 -0.799 -5.868 4.021 1.00 0.00 H new ATOM 0 HA ASP A 20 2.064 -6.138 4.670 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.708 -4.055 5.077 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.244 -4.950 6.245 1.00 0.00 H new ATOM 272 N ASN A 21 1.183 -7.406 7.252 1.00 0.00 N ATOM 273 CA ASN A 21 0.964 -8.563 8.018 1.00 0.00 C ATOM 274 C ASN A 21 -0.468 -8.903 7.896 1.00 0.00 C ATOM 275 O ASN A 21 -0.844 -10.054 8.139 1.00 0.00 O ATOM 276 CB ASN A 21 1.380 -8.379 9.505 1.00 0.00 C ATOM 277 CG ASN A 21 0.669 -7.231 10.199 1.00 0.00 C ATOM 278 OD1 ASN A 21 -0.025 -6.416 9.559 1.00 0.00 O ATOM 279 ND2 ASN A 21 0.829 -7.077 11.590 1.00 0.00 N ATOM 0 H ASN A 21 1.523 -6.597 7.772 1.00 0.00 H new ATOM 0 HA ASN A 21 1.587 -9.375 7.643 1.00 0.00 H new ATOM 0 HB2 ASN A 21 1.176 -9.302 10.047 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.456 -8.212 9.554 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.378 -6.300 12.072 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.396 -7.743 12.115 1.00 0.00 H new ATOM 286 N ASP A 22 -1.361 -7.944 7.400 1.00 0.00 N ATOM 287 CA ASP A 22 -2.614 -8.375 6.946 1.00 0.00 C ATOM 288 C ASP A 22 -3.303 -7.303 6.090 1.00 0.00 C ATOM 289 O ASP A 22 -4.396 -7.556 5.575 1.00 0.00 O ATOM 290 CB ASP A 22 -3.510 -8.694 8.182 1.00 0.00 C ATOM 291 CG ASP A 22 -4.796 -9.371 7.773 1.00 0.00 C ATOM 292 OD1 ASP A 22 -4.845 -10.111 6.594 1.00 0.00 O ATOM 293 OD2 ASP A 22 -5.793 -9.308 8.504 1.00 0.00 O ATOM 0 H ASP A 22 -1.183 -6.942 7.336 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.472 -9.261 6.328 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.963 -9.336 8.873 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.737 -7.771 8.716 1.00 0.00 H new ATOM 298 N LYS A 23 -2.783 -5.945 5.962 1.00 0.00 N ATOM 299 CA LYS A 23 -3.790 -4.907 5.752 1.00 0.00 C ATOM 300 C LYS A 23 -3.465 -3.404 5.411 1.00 0.00 C ATOM 301 O LYS A 23 -4.150 -2.596 6.041 1.00 0.00 O ATOM 302 CB LYS A 23 -4.574 -4.867 7.125 1.00 0.00 C ATOM 303 CG LYS A 23 -3.641 -4.727 8.433 1.00 0.00 C ATOM 304 CD LYS A 23 -2.496 -3.677 8.391 1.00 0.00 C ATOM 305 CE LYS A 23 -1.675 -3.722 9.685 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.476 -2.888 9.516 1.00 0.00 N ATOM 0 H LYS A 23 -1.807 -5.651 6.003 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.259 -5.223 4.820 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.273 -4.031 7.104 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.167 -5.777 7.215 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.284 -4.489 9.280 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.196 -5.701 8.634 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.848 -3.871 7.536 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.914 -2.680 8.254 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.271 -3.360 10.523 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.391 -4.749 9.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.072 -2.884 10.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.110 -3.273 8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.760 -1.916 9.280 1.00 0.00 H new ATOM 320 N CYS A 24 -2.569 -2.786 4.479 1.00 0.00 N ATOM 321 CA CYS A 24 -1.567 -3.360 3.704 1.00 0.00 C ATOM 322 C CYS A 24 -0.481 -2.282 3.727 1.00 0.00 C ATOM 323 O CYS A 24 -0.829 -1.188 4.182 1.00 0.00 O ATOM 324 CB CYS A 24 -2.040 -3.468 2.275 1.00 0.00 C ATOM 325 SG CYS A 24 -3.561 -4.422 2.190 1.00 0.00 S ATOM 0 H CYS A 24 -2.621 -1.781 4.313 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.262 -4.345 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.204 -2.472 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.271 -3.942 1.665 1.00 0.00 H new ATOM 330 N VAL A 25 0.870 -2.431 3.315 1.00 0.00 N ATOM 331 CA VAL A 25 1.753 -1.276 3.503 1.00 0.00 C ATOM 332 C VAL A 25 2.377 -0.868 2.143 1.00 0.00 C ATOM 333 O VAL A 25 1.583 -0.609 1.260 1.00 0.00 O ATOM 334 CB VAL A 25 2.758 -1.524 4.647 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.699 -2.692 4.310 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.573 -0.250 4.924 1.00 0.00 C ATOM 0 H VAL A 25 1.288 -3.264 2.900 1.00 0.00 H new ATOM 0 HA VAL A 25 1.182 -0.409 3.836 1.00 0.00 H new ATOM 0 HB VAL A 25 2.195 -1.787 5.542 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.397 -2.846 5.133 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.113 -3.598 4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.255 -2.461 3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.278 -0.438 5.733 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.120 0.035 4.025 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.899 0.558 5.210 1.00 0.00 H new ATOM 346 N CYS A 26 3.775 -0.690 1.850 1.00 0.00 N ATOM 347 CA CYS A 26 4.181 0.205 0.742 1.00 0.00 C ATOM 348 C CYS A 26 4.821 -0.445 -0.510 1.00 0.00 C ATOM 349 O CYS A 26 5.252 -1.603 -0.481 1.00 0.00 O ATOM 350 CB CYS A 26 5.317 1.091 1.298 1.00 0.00 C ATOM 351 SG CYS A 26 4.801 2.062 2.745 1.00 0.00 S ATOM 0 H CYS A 26 4.540 -1.139 2.353 1.00 0.00 H new ATOM 0 HA CYS A 26 3.254 0.682 0.424 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.164 0.461 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.662 1.767 0.516 1.00 0.00 H new ATOM 356 N GLU A 27 4.943 0.367 -1.701 1.00 0.00 N ATOM 357 CA GLU A 27 5.771 0.026 -2.880 1.00 0.00 C ATOM 358 C GLU A 27 6.456 1.310 -3.248 1.00 0.00 C ATOM 359 O GLU A 27 6.095 2.310 -2.649 1.00 0.00 O ATOM 360 CB GLU A 27 4.919 -0.308 -4.127 1.00 0.00 C ATOM 361 CG GLU A 27 4.212 -1.626 -4.010 1.00 0.00 C ATOM 362 CD GLU A 27 3.452 -1.874 -5.289 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.231 -0.841 -6.184 1.00 0.00 O ATOM 364 OE2 GLU A 27 3.025 -3.006 -5.547 1.00 0.00 O ATOM 0 H GLU A 27 4.451 1.254 -1.807 1.00 0.00 H new ATOM 0 HA GLU A 27 6.409 -0.822 -2.631 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.184 0.482 -4.281 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.561 -0.322 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.930 -2.427 -3.834 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.530 -1.616 -3.160 1.00 0.00 H new ATOM 371 N PRO A 28 7.428 1.488 -4.244 1.00 0.00 N ATOM 372 CA PRO A 28 7.866 2.788 -4.575 1.00 0.00 C ATOM 373 C PRO A 28 6.855 3.397 -5.509 1.00 0.00 C ATOM 374 O PRO A 28 5.930 2.717 -5.969 1.00 0.00 O ATOM 375 CB PRO A 28 9.189 2.500 -5.295 1.00 0.00 C ATOM 376 CG PRO A 28 8.755 1.322 -6.152 1.00 0.00 C ATOM 377 CD PRO A 28 8.062 0.451 -5.054 1.00 0.00 C ATOM 0 HA PRO A 28 7.983 3.477 -3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.536 3.346 -5.889 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.994 2.243 -4.606 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.072 1.613 -6.950 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.596 0.813 -6.622 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.337 -0.246 -5.475 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.778 -0.140 -4.483 1.00 0.00 H new ATOM 385 N LYS A 29 6.948 4.739 -5.793 1.00 0.00 N ATOM 386 CA LYS A 29 5.965 5.400 -6.596 1.00 0.00 C ATOM 387 C LYS A 29 6.245 5.111 -8.041 1.00 0.00 C ATOM 388 O LYS A 29 5.541 4.306 -8.657 1.00 0.00 O ATOM 389 CB LYS A 29 6.105 6.913 -6.305 1.00 0.00 C ATOM 390 CG LYS A 29 7.524 7.384 -6.711 1.00 0.00 C ATOM 391 CD LYS A 29 7.901 8.685 -5.968 1.00 0.00 C ATOM 392 CE LYS A 29 6.903 9.820 -6.232 1.00 0.00 C ATOM 393 NZ LYS A 29 7.324 10.982 -5.434 1.00 0.00 N ATOM 0 H LYS A 29 7.701 5.343 -5.462 1.00 0.00 H new ATOM 0 HA LYS A 29 4.954 5.061 -6.371 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.351 7.473 -6.859 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.933 7.109 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.251 6.605 -6.482 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.563 7.550 -7.788 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.948 8.488 -4.897 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.897 9.001 -6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.882 10.072 -7.292 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.894 9.513 -5.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.664 11.770 -5.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.324 10.729 -4.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.282 11.270 -5.719 1.00 0.00 H new TER 407 LYS A 29