USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 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 2 THR OG1 : rot 34:sc= 0.175 USER MOD Single : A 9 HIS : no HD1:sc= -0.77 K(o=-0.77,f=-1.6) USER MOD Single : A 12 THR OG1 : rot 136:sc= 1.26 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 14 ASN : amide:sc= -0.0102 K(o=-0.01,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.213 K(o=-0.21,f=-1.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -7.533 -8.297 -0.982 1.00 0.00 N ATOM 12 CA THR A 2 -7.979 -7.085 -1.576 1.00 0.00 C ATOM 13 C THR A 2 -6.923 -6.041 -1.318 1.00 0.00 C ATOM 14 O THR A 2 -7.203 -4.864 -1.057 1.00 0.00 O ATOM 15 CB THR A 2 -9.362 -6.691 -1.009 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.260 -7.781 -1.244 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.924 -5.422 -1.694 1.00 0.00 C ATOM 0 HA THR A 2 -8.114 -7.192 -2.652 1.00 0.00 H new ATOM 0 HB THR A 2 -9.258 -6.477 0.055 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.772 -8.628 -1.174 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.897 -5.179 -1.267 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.239 -4.589 -1.535 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.032 -5.603 -2.763 1.00 0.00 H new ATOM 25 N CYS A 3 -5.588 -6.415 -1.362 1.00 0.00 N ATOM 26 CA CYS A 3 -4.611 -5.474 -0.976 1.00 0.00 C ATOM 27 C CYS A 3 -4.380 -4.497 -2.108 1.00 0.00 C ATOM 28 O CYS A 3 -3.376 -3.780 -2.125 1.00 0.00 O ATOM 29 CB CYS A 3 -3.319 -6.106 -0.384 1.00 0.00 C ATOM 30 SG CYS A 3 -2.508 -7.246 -1.494 1.00 0.00 S ATOM 0 H CYS A 3 -5.237 -7.327 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.995 -4.908 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.622 -5.310 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.570 -6.628 0.540 1.00 0.00 H new ATOM 35 N GLU A 4 -5.385 -4.326 -3.066 1.00 0.00 N ATOM 36 CA GLU A 4 -5.408 -3.211 -3.952 1.00 0.00 C ATOM 37 C GLU A 4 -6.077 -2.031 -3.270 1.00 0.00 C ATOM 38 O GLU A 4 -6.486 -1.091 -3.955 1.00 0.00 O ATOM 39 CB GLU A 4 -6.241 -3.478 -5.208 1.00 0.00 C ATOM 40 CG GLU A 4 -7.666 -3.823 -4.734 1.00 0.00 C ATOM 41 CD GLU A 4 -8.605 -3.927 -5.873 1.00 0.00 C ATOM 42 OE1 GLU A 4 -8.267 -3.540 -6.997 1.00 0.00 O ATOM 43 OE2 GLU A 4 -9.871 -4.462 -5.662 1.00 0.00 O ATOM 0 H GLU A 4 -6.159 -4.977 -3.195 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.369 -3.018 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.251 -2.603 -5.858 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.817 -4.299 -5.786 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.650 -4.765 -4.186 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.016 -3.058 -4.041 1.00 0.00 H new ATOM 50 N ASP A 5 -6.265 -1.974 -1.895 1.00 0.00 N ATOM 51 CA ASP A 5 -7.126 -0.940 -1.376 1.00 0.00 C ATOM 52 C ASP A 5 -6.445 0.364 -0.815 1.00 0.00 C ATOM 53 O ASP A 5 -7.085 1.399 -1.012 1.00 0.00 O ATOM 54 CB ASP A 5 -7.960 -1.537 -0.223 1.00 0.00 C ATOM 55 CG ASP A 5 -9.003 -0.548 0.226 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.477 0.417 -0.659 1.00 0.00 O ATOM 57 OD2 ASP A 5 -9.462 -0.609 1.374 1.00 0.00 O ATOM 0 H ASP A 5 -5.848 -2.601 -1.207 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.698 -0.618 -2.246 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.439 -2.460 -0.550 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.309 -1.795 0.612 1.00 0.00 H new ATOM 62 N CYS A 6 -5.206 0.608 -0.047 1.00 0.00 N ATOM 63 CA CYS A 6 -4.041 -0.220 0.265 1.00 0.00 C ATOM 64 C CYS A 6 -2.910 0.472 -0.555 1.00 0.00 C ATOM 65 O CYS A 6 -2.226 1.293 0.063 1.00 0.00 O ATOM 66 CB CYS A 6 -4.115 -1.740 0.090 1.00 0.00 C ATOM 67 SG CYS A 6 -5.287 -2.590 1.175 1.00 0.00 S ATOM 0 H CYS A 6 -5.080 1.527 0.378 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.890 -0.242 1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.381 -1.957 -0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.122 -2.157 0.258 1.00 0.00 H new ATOM 72 N PRO A 7 -2.631 0.289 -1.984 1.00 0.00 N ATOM 73 CA PRO A 7 -1.728 1.110 -2.738 1.00 0.00 C ATOM 74 C PRO A 7 -1.765 2.514 -2.400 1.00 0.00 C ATOM 75 O PRO A 7 -0.732 3.155 -2.171 1.00 0.00 O ATOM 76 CB PRO A 7 -2.255 0.872 -4.151 1.00 0.00 C ATOM 77 CG PRO A 7 -2.344 -0.616 -4.099 1.00 0.00 C ATOM 78 CD PRO A 7 -3.162 -0.733 -2.806 1.00 0.00 C ATOM 0 HA PRO A 7 -0.682 0.855 -2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.219 1.349 -4.330 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.574 1.229 -4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.852 -1.043 -4.964 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.369 -1.099 -4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.226 -0.587 -2.990 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.049 -1.716 -2.348 1.00 0.00 H new ATOM 86 N GLU A 8 -2.963 3.084 -2.371 1.00 0.00 N ATOM 87 CA GLU A 8 -3.092 4.452 -2.268 1.00 0.00 C ATOM 88 C GLU A 8 -2.847 4.856 -0.864 1.00 0.00 C ATOM 89 O GLU A 8 -2.572 6.025 -0.583 1.00 0.00 O ATOM 90 CB GLU A 8 -4.518 4.730 -2.693 1.00 0.00 C ATOM 91 CG GLU A 8 -4.894 6.192 -2.593 1.00 0.00 C ATOM 92 CD GLU A 8 -6.258 6.275 -3.173 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.667 5.359 -3.897 1.00 0.00 O ATOM 94 OE2 GLU A 8 -7.069 7.355 -2.906 1.00 0.00 O ATOM 0 H GLU A 8 -3.845 2.574 -2.421 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.384 5.008 -2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.656 4.395 -3.721 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.196 4.144 -2.073 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.883 6.533 -1.558 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.192 6.819 -3.142 1.00 0.00 H new ATOM 101 N HIS A 9 -2.891 3.912 0.122 1.00 0.00 N ATOM 102 CA HIS A 9 -2.767 4.311 1.466 1.00 0.00 C ATOM 103 C HIS A 9 -1.324 4.510 1.830 1.00 0.00 C ATOM 104 O HIS A 9 -1.034 5.066 2.900 1.00 0.00 O ATOM 105 CB HIS A 9 -3.370 3.237 2.404 1.00 0.00 C ATOM 106 CG HIS A 9 -3.246 3.680 3.838 1.00 0.00 C ATOM 107 ND1 HIS A 9 -2.206 3.382 4.679 1.00 0.00 N ATOM 108 CD2 HIS A 9 -4.108 4.443 4.495 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.439 3.987 5.907 1.00 0.00 C ATOM 110 NE2 HIS A 9 -3.555 4.602 5.794 1.00 0.00 N ATOM 0 H HIS A 9 -3.009 2.910 -0.029 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.305 5.251 1.585 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.418 3.071 2.155 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.855 2.287 2.262 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.034 4.856 4.122 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.806 3.946 6.781 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.993 5.139 6.542 1.00 0.00 H new ATOM 119 N CYS A 10 -0.307 4.094 1.004 1.00 0.00 N ATOM 120 CA CYS A 10 1.017 4.368 1.421 1.00 0.00 C ATOM 121 C CYS A 10 1.496 5.481 0.552 1.00 0.00 C ATOM 122 O CYS A 10 2.546 6.099 0.798 1.00 0.00 O ATOM 123 CB CYS A 10 1.922 3.107 1.356 1.00 0.00 C ATOM 124 SG CYS A 10 3.578 3.498 2.000 1.00 0.00 S ATOM 0 H CYS A 10 -0.413 3.605 0.115 1.00 0.00 H new ATOM 0 HA CYS A 10 1.053 4.663 2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.478 2.300 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.996 2.755 0.327 1.00 0.00 H new ATOM 129 N ALA A 11 0.639 5.878 -0.489 1.00 0.00 N ATOM 130 CA ALA A 11 0.899 7.039 -1.271 1.00 0.00 C ATOM 131 C ALA A 11 0.542 8.209 -0.452 1.00 0.00 C ATOM 132 O ALA A 11 0.787 9.355 -0.848 1.00 0.00 O ATOM 133 CB ALA A 11 0.055 7.060 -2.556 1.00 0.00 C ATOM 0 H ALA A 11 -0.209 5.375 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 11 1.949 7.047 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.282 7.961 -3.126 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.288 6.182 -3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.004 7.052 -2.296 1.00 0.00 H new ATOM 139 N THR A 12 -0.049 7.972 0.777 1.00 0.00 N ATOM 140 CA THR A 12 -0.249 8.990 1.706 1.00 0.00 C ATOM 141 C THR A 12 1.012 9.769 1.902 1.00 0.00 C ATOM 142 O THR A 12 0.962 10.975 2.170 1.00 0.00 O ATOM 143 CB THR A 12 -0.584 8.259 3.003 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.751 7.456 2.813 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.820 9.263 4.145 1.00 0.00 C ATOM 0 H THR A 12 -0.373 7.055 1.083 1.00 0.00 H new ATOM 0 HA THR A 12 -1.025 9.687 1.389 1.00 0.00 H new ATOM 0 HB THR A 12 0.257 7.620 3.273 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.612 6.575 3.219 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.058 8.723 5.061 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.080 9.858 4.298 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.650 9.920 3.886 1.00 0.00 H new ATOM 153 N GLN A 13 2.256 9.132 1.798 1.00 0.00 N ATOM 154 CA GLN A 13 3.407 9.893 2.093 1.00 0.00 C ATOM 155 C GLN A 13 4.585 9.486 1.233 1.00 0.00 C ATOM 156 O GLN A 13 5.220 10.368 0.648 1.00 0.00 O ATOM 157 CB GLN A 13 3.716 9.628 3.595 1.00 0.00 C ATOM 158 CG GLN A 13 4.022 8.144 3.858 1.00 0.00 C ATOM 159 CD GLN A 13 4.244 7.910 5.309 1.00 0.00 C ATOM 160 OE1 GLN A 13 3.857 8.744 6.134 1.00 0.00 O ATOM 161 NE2 GLN A 13 4.892 6.749 5.728 1.00 0.00 N ATOM 0 H GLN A 13 2.412 8.161 1.527 1.00 0.00 H new ATOM 0 HA GLN A 13 3.233 10.950 1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.566 10.236 3.905 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.865 9.938 4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.195 7.528 3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.906 7.843 3.295 1.00 0.00 H new ATOM 0 HE21 GLN A 13 5.209 6.065 5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.050 6.583 6.722 1.00 0.00 H new ATOM 170 N ASN A 14 4.992 8.163 1.066 1.00 0.00 N ATOM 171 CA ASN A 14 6.193 7.926 0.343 1.00 0.00 C ATOM 172 C ASN A 14 5.889 7.231 -0.924 1.00 0.00 C ATOM 173 O ASN A 14 6.654 7.366 -1.890 1.00 0.00 O ATOM 174 CB ASN A 14 7.076 6.874 1.093 1.00 0.00 C ATOM 175 CG ASN A 14 7.585 7.313 2.436 1.00 0.00 C ATOM 176 OD1 ASN A 14 7.334 8.442 2.870 1.00 0.00 O ATOM 177 ND2 ASN A 14 8.357 6.418 3.198 1.00 0.00 N ATOM 0 H ASN A 14 4.506 7.338 1.417 1.00 0.00 H new ATOM 0 HA ASN A 14 6.676 8.895 0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.495 5.961 1.222 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.929 6.623 0.463 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.711 6.700 4.112 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.563 5.486 2.837 1.00 0.00 H new ATOM 184 N ALA A 15 4.848 6.319 -0.983 1.00 0.00 N ATOM 185 CA ALA A 15 4.980 5.239 -1.881 1.00 0.00 C ATOM 186 C ALA A 15 3.684 4.819 -2.553 1.00 0.00 C ATOM 187 O ALA A 15 2.888 5.675 -2.948 1.00 0.00 O ATOM 188 CB ALA A 15 5.573 4.093 -1.053 1.00 0.00 C ATOM 0 H ALA A 15 3.988 6.352 -0.436 1.00 0.00 H new ATOM 0 HA ALA A 15 5.617 5.533 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.704 3.216 -1.687 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.539 4.397 -0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.898 3.850 -0.233 1.00 0.00 H new ATOM 194 N ARG A 16 3.415 3.463 -2.754 1.00 0.00 N ATOM 195 CA ARG A 16 2.224 2.994 -3.362 1.00 0.00 C ATOM 196 C ARG A 16 2.000 1.741 -2.528 1.00 0.00 C ATOM 197 O ARG A 16 2.531 1.801 -1.414 1.00 0.00 O ATOM 198 CB ARG A 16 2.460 2.851 -4.888 1.00 0.00 C ATOM 199 CG ARG A 16 1.247 2.411 -5.708 1.00 0.00 C ATOM 200 CD ARG A 16 1.668 2.607 -7.194 1.00 0.00 C ATOM 201 NE ARG A 16 0.626 2.330 -8.179 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.729 2.801 -8.079 1.00 0.00 C ATOM 203 NH1 ARG A 16 -1.177 3.668 -7.043 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.654 2.384 -9.058 1.00 0.00 N ATOM 0 H ARG A 16 4.056 2.719 -2.478 1.00 0.00 H new ATOM 0 HA ARG A 16 1.327 3.614 -3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.809 3.809 -5.274 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.263 2.132 -5.047 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.990 1.371 -5.505 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.369 3.009 -5.465 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.006 3.635 -7.326 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.522 1.961 -7.401 1.00 0.00 H new ATOM 0 HE ARG A 16 0.876 1.766 -8.991 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.525 3.985 -6.325 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.150 3.973 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.355 1.764 -9.811 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.622 2.702 -9.013 1.00 0.00 H new ATOM 218 N ALA A 17 1.375 0.496 -2.864 1.00 0.00 N ATOM 219 CA ALA A 17 1.404 -0.511 -1.773 1.00 0.00 C ATOM 220 C ALA A 17 1.203 -1.967 -2.043 1.00 0.00 C ATOM 221 O ALA A 17 1.116 -2.394 -3.200 1.00 0.00 O ATOM 222 CB ALA A 17 0.544 -0.114 -0.561 1.00 0.00 C ATOM 0 H ALA A 17 0.928 0.237 -3.743 1.00 0.00 H new ATOM 0 HA ALA A 17 2.476 -0.454 -1.582 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.608 -0.891 0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.907 0.828 -0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.494 0.003 -0.874 1.00 0.00 H new ATOM 228 N LYS A 18 1.252 -2.845 -0.903 1.00 0.00 N ATOM 229 CA LYS A 18 1.356 -4.264 -1.024 1.00 0.00 C ATOM 230 C LYS A 18 0.412 -4.871 -0.009 1.00 0.00 C ATOM 231 O LYS A 18 -0.766 -4.507 0.003 1.00 0.00 O ATOM 232 CB LYS A 18 2.786 -4.772 -0.657 1.00 0.00 C ATOM 233 CG LYS A 18 3.905 -4.131 -1.463 1.00 0.00 C ATOM 234 CD LYS A 18 3.855 -4.440 -2.952 1.00 0.00 C ATOM 235 CE LYS A 18 4.267 -5.850 -3.313 1.00 0.00 C ATOM 236 NZ LYS A 18 4.359 -5.870 -4.781 1.00 0.00 N ATOM 0 H LYS A 18 1.216 -2.515 0.061 1.00 0.00 H new ATOM 0 HA LYS A 18 1.128 -4.542 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.964 -4.585 0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.823 -5.852 -0.801 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.864 -3.050 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.863 -4.467 -1.065 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.841 -4.268 -3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.504 -3.739 -3.478 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.222 -6.108 -2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.536 -6.576 -2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.641 -6.819 -5.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.434 -5.629 -5.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.068 -5.176 -5.094 1.00 0.00 H new ATOM 250 N CYS A 19 0.859 -5.847 0.948 1.00 0.00 N ATOM 251 CA CYS A 19 -0.085 -6.562 1.726 1.00 0.00 C ATOM 252 C CYS A 19 0.555 -6.879 3.105 1.00 0.00 C ATOM 253 O CYS A 19 1.463 -7.715 3.161 1.00 0.00 O ATOM 254 CB CYS A 19 -0.221 -7.929 0.958 1.00 0.00 C ATOM 255 SG CYS A 19 -0.570 -7.769 -0.856 1.00 0.00 S ATOM 0 H CYS A 19 1.835 -6.082 1.126 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.023 -6.025 1.867 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.701 -8.496 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.020 -8.510 1.418 1.00 0.00 H new ATOM 260 N ASP A 20 0.147 -6.253 4.293 1.00 0.00 N ATOM 261 CA ASP A 20 0.635 -6.721 5.607 1.00 0.00 C ATOM 262 C ASP A 20 -0.284 -7.848 5.955 1.00 0.00 C ATOM 263 O ASP A 20 -1.222 -8.058 5.177 1.00 0.00 O ATOM 264 CB ASP A 20 0.593 -5.545 6.683 1.00 0.00 C ATOM 265 CG ASP A 20 0.893 -5.865 8.161 1.00 0.00 C ATOM 266 OD1 ASP A 20 0.706 -6.982 8.646 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.355 -4.845 9.007 1.00 0.00 O ATOM 0 H ASP A 20 -0.492 -5.459 4.334 1.00 0.00 H new ATOM 0 HA ASP A 20 1.676 -7.043 5.587 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.302 -4.782 6.362 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.399 -5.096 6.640 1.00 0.00 H new ATOM 272 N ASN A 21 -0.040 -8.670 7.096 1.00 0.00 N ATOM 273 CA ASN A 21 -0.868 -9.803 7.487 1.00 0.00 C ATOM 274 C ASN A 21 -2.269 -9.637 7.007 1.00 0.00 C ATOM 275 O ASN A 21 -2.824 -10.550 6.392 1.00 0.00 O ATOM 276 CB ASN A 21 -0.844 -9.847 9.041 1.00 0.00 C ATOM 277 CG ASN A 21 -1.632 -11.027 9.573 1.00 0.00 C ATOM 278 OD1 ASN A 21 -2.049 -11.900 8.806 1.00 0.00 O ATOM 279 ND2 ASN A 21 -1.881 -11.141 10.950 1.00 0.00 N ATOM 0 H ASN A 21 0.747 -8.514 7.726 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.486 -10.725 7.049 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.187 -9.910 9.389 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.259 -8.921 9.439 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.403 -11.940 11.309 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.540 -10.424 11.591 1.00 0.00 H new ATOM 286 N ASP A 22 -2.926 -8.436 7.190 1.00 0.00 N ATOM 287 CA ASP A 22 -4.197 -8.264 6.589 1.00 0.00 C ATOM 288 C ASP A 22 -4.250 -6.958 5.880 1.00 0.00 C ATOM 289 O ASP A 22 -4.866 -6.856 4.814 1.00 0.00 O ATOM 290 CB ASP A 22 -5.231 -8.171 7.724 1.00 0.00 C ATOM 291 CG ASP A 22 -6.596 -7.887 7.134 1.00 0.00 C ATOM 292 OD1 ASP A 22 -6.957 -6.575 6.789 1.00 0.00 O ATOM 293 OD2 ASP A 22 -7.400 -8.810 6.967 1.00 0.00 O ATOM 0 H ASP A 22 -2.576 -7.643 7.728 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.388 -9.086 5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.253 -9.103 8.289 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.952 -7.382 8.422 1.00 0.00 H new ATOM 298 N LYS A 23 -3.662 -5.839 6.435 1.00 0.00 N ATOM 299 CA LYS A 23 -3.953 -4.562 5.873 1.00 0.00 C ATOM 300 C LYS A 23 -2.738 -4.127 5.157 1.00 0.00 C ATOM 301 O LYS A 23 -1.703 -4.726 5.385 1.00 0.00 O ATOM 302 CB LYS A 23 -4.407 -3.592 7.018 1.00 0.00 C ATOM 303 CG LYS A 23 -3.401 -3.392 8.205 1.00 0.00 C ATOM 304 CD LYS A 23 -2.232 -2.451 7.852 1.00 0.00 C ATOM 305 CE LYS A 23 -1.363 -2.202 9.087 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.291 -1.280 8.711 1.00 0.00 N ATOM 0 H LYS A 23 -3.022 -5.839 7.230 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.777 -4.581 5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.613 -2.617 6.577 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.347 -3.962 7.426 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.937 -2.990 9.064 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.002 -4.362 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.629 -2.890 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.619 -1.505 7.474 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.961 -1.781 9.895 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.947 -3.140 9.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.314 -1.096 9.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.280 -1.703 7.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.704 -0.385 8.378 1.00 0.00 H new ATOM 320 N CYS A 24 -2.735 -3.164 4.194 1.00 0.00 N ATOM 321 CA CYS A 24 -1.743 -3.241 3.176 1.00 0.00 C ATOM 322 C CYS A 24 -0.744 -2.109 3.138 1.00 0.00 C ATOM 323 O CYS A 24 -1.085 -1.006 3.587 1.00 0.00 O ATOM 324 CB CYS A 24 -2.572 -2.963 2.021 1.00 0.00 C ATOM 325 SG CYS A 24 -4.055 -3.953 2.061 1.00 0.00 S ATOM 0 H CYS A 24 -3.385 -2.380 4.130 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.177 -4.167 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.835 -1.905 2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.014 -3.170 1.108 1.00 0.00 H new ATOM 330 N VAL A 25 0.567 -2.317 2.571 1.00 0.00 N ATOM 331 CA VAL A 25 1.635 -1.293 2.598 1.00 0.00 C ATOM 332 C VAL A 25 2.902 -1.953 1.981 1.00 0.00 C ATOM 333 O VAL A 25 2.952 -3.171 2.155 1.00 0.00 O ATOM 334 CB VAL A 25 1.838 -1.001 4.134 1.00 0.00 C ATOM 335 CG1 VAL A 25 2.203 -2.295 4.903 1.00 0.00 C ATOM 336 CG2 VAL A 25 2.936 0.009 4.370 1.00 0.00 C ATOM 0 H VAL A 25 0.845 -3.185 2.113 1.00 0.00 H new ATOM 0 HA VAL A 25 1.417 -0.378 2.048 1.00 0.00 H new ATOM 0 HB VAL A 25 0.892 -0.602 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.337 -2.065 5.960 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.401 -3.024 4.790 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.128 -2.708 4.501 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.046 0.184 5.440 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.874 -0.372 3.967 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.682 0.946 3.874 1.00 0.00 H new ATOM 346 N CYS A 26 4.035 -1.379 1.179 1.00 0.00 N ATOM 347 CA CYS A 26 4.158 -0.102 0.419 1.00 0.00 C ATOM 348 C CYS A 26 4.839 -0.493 -0.926 1.00 0.00 C ATOM 349 O CYS A 26 5.467 -1.557 -0.988 1.00 0.00 O ATOM 350 CB CYS A 26 5.204 0.891 0.995 1.00 0.00 C ATOM 351 SG CYS A 26 4.701 1.782 2.476 1.00 0.00 S ATOM 0 H CYS A 26 4.903 -1.910 1.102 1.00 0.00 H new ATOM 0 HA CYS A 26 3.166 0.350 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.117 0.339 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.451 1.618 0.222 1.00 0.00 H new ATOM 356 N GLU A 27 4.760 0.338 -2.085 1.00 0.00 N ATOM 357 CA GLU A 27 5.494 0.043 -3.331 1.00 0.00 C ATOM 358 C GLU A 27 6.181 1.278 -3.710 1.00 0.00 C ATOM 359 O GLU A 27 5.759 2.322 -3.229 1.00 0.00 O ATOM 360 CB GLU A 27 4.553 -0.183 -4.553 1.00 0.00 C ATOM 361 CG GLU A 27 3.858 -1.484 -4.425 1.00 0.00 C ATOM 362 CD GLU A 27 3.039 -1.822 -5.627 1.00 0.00 C ATOM 363 OE1 GLU A 27 2.625 -0.823 -6.500 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.751 -3.014 -5.837 1.00 0.00 O ATOM 0 H GLU A 27 4.195 1.186 -2.130 1.00 0.00 H new ATOM 0 HA GLU A 27 6.111 -0.835 -3.137 1.00 0.00 H new ATOM 0 HB2 GLU A 27 3.823 0.624 -4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.131 -0.160 -5.477 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.595 -2.270 -4.260 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.214 -1.462 -3.546 1.00 0.00 H new ATOM 371 N PRO A 28 7.228 1.338 -4.628 1.00 0.00 N ATOM 372 CA PRO A 28 7.732 2.573 -5.034 1.00 0.00 C ATOM 373 C PRO A 28 6.763 3.140 -6.024 1.00 0.00 C ATOM 374 O PRO A 28 5.913 2.426 -6.567 1.00 0.00 O ATOM 375 CB PRO A 28 9.061 2.165 -5.693 1.00 0.00 C ATOM 376 CG PRO A 28 8.605 0.939 -6.461 1.00 0.00 C ATOM 377 CD PRO A 28 7.851 0.205 -5.311 1.00 0.00 C ATOM 0 HA PRO A 28 7.873 3.324 -4.257 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.459 2.942 -6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.836 1.935 -4.962 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.956 1.185 -7.302 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.436 0.357 -6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.116 -0.507 -5.687 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.528 -0.349 -4.660 1.00 0.00 H new ATOM 385 N LYS A 29 6.803 4.485 -6.251 1.00 0.00 N ATOM 386 CA LYS A 29 5.857 5.132 -7.098 1.00 0.00 C ATOM 387 C LYS A 29 6.179 4.802 -8.525 1.00 0.00 C ATOM 388 O LYS A 29 5.475 4.000 -9.146 1.00 0.00 O ATOM 389 CB LYS A 29 6.018 6.642 -6.828 1.00 0.00 C ATOM 390 CG LYS A 29 7.463 7.062 -7.200 1.00 0.00 C ATOM 391 CD LYS A 29 7.914 8.273 -6.358 1.00 0.00 C ATOM 392 CE LYS A 29 6.988 9.482 -6.528 1.00 0.00 C ATOM 393 NZ LYS A 29 7.480 10.547 -5.643 1.00 0.00 N ATOM 0 H LYS A 29 7.497 5.110 -5.841 1.00 0.00 H new ATOM 0 HA LYS A 29 4.832 4.814 -6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.296 7.210 -7.415 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.819 6.862 -5.779 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.143 6.226 -7.037 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.513 7.311 -8.260 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.946 7.989 -5.306 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.928 8.553 -6.644 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.983 9.818 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.962 9.217 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.870 11.385 -5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.464 10.214 -4.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.454 10.797 -5.909 1.00 0.00 H new