USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 201 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 6 LYS NZ :NH3+ 153:sc= -0.336 (180deg=-1.32!) USER MOD Single : A 9 LYS NZ :NH3+ 143:sc= -0.0846 (180deg=-0.563) USER MOD Single : A 11 HIS : no HD1:sc= -0.0259 X(o=-0.026,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.24) USER MOD Single : A 14 HIS : no HD1:sc= -0.0535 X(o=-0.053,f=-0.43) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0172 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -1.538 1.217 -5.500 1.00 72.33 N ATOM 32 CA CYS A 3 -1.389 2.242 -6.525 1.00 43.33 C ATOM 33 C CYS A 3 -2.745 2.629 -7.109 1.00 43.21 C ATOM 34 O CYS A 3 -3.719 1.887 -6.987 1.00 42.34 O ATOM 35 CB CYS A 3 -0.464 1.749 -7.641 1.00 55.12 C ATOM 36 SG CYS A 3 -0.857 0.076 -8.245 1.00 33.24 S ATOM 0 HA CYS A 3 -0.948 3.123 -6.059 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.516 2.447 -8.477 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.564 1.761 -7.279 1.00 55.12 H new ATOM 41 N ALA A 4 -2.799 3.796 -7.742 1.00 13.20 N ATOM 42 CA ALA A 4 -4.035 4.280 -8.346 1.00 44.14 C ATOM 43 C ALA A 4 -4.196 3.750 -9.766 1.00 41.44 C ATOM 44 O ALA A 4 -3.237 3.273 -10.372 1.00 21.54 O ATOM 45 CB ALA A 4 -4.063 5.802 -8.342 1.00 44.33 C ATOM 0 H ALA A 4 -2.002 4.424 -7.850 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.870 3.910 -7.752 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -4.991 6.150 -8.796 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.003 6.164 -7.316 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.215 6.183 -8.912 1.00 44.33 H new ATOM 51 N GLU A 5 -5.415 3.837 -10.290 1.00 12.14 N ATOM 52 CA GLU A 5 -5.701 3.364 -11.640 1.00 52.13 C ATOM 53 C GLU A 5 -6.080 4.524 -12.554 1.00 43.43 C ATOM 54 O GLU A 5 -6.252 5.657 -12.101 1.00 3.31 O ATOM 55 CB GLU A 5 -6.829 2.331 -11.613 1.00 55.21 C ATOM 56 CG GLU A 5 -6.385 0.957 -11.136 1.00 31.41 C ATOM 57 CD GLU A 5 -6.015 0.942 -9.666 1.00 24.33 C ATOM 58 OE1 GLU A 5 -6.931 1.037 -8.823 1.00 0.02 O ATOM 59 OE2 GLU A 5 -4.810 0.834 -9.360 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.219 4.230 -9.801 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.798 2.896 -12.033 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.626 2.692 -10.963 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.251 2.240 -12.614 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -7.186 0.239 -11.313 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.528 0.631 -11.726 1.00 31.41 H new ATOM 66 N LYS A 6 -6.211 4.236 -13.845 1.00 53.43 N ATOM 67 CA LYS A 6 -6.571 5.252 -14.824 1.00 22.21 C ATOM 68 C LYS A 6 -7.862 5.960 -14.425 1.00 10.44 C ATOM 69 O LYS A 6 -8.896 5.322 -14.231 1.00 72.14 O ATOM 70 CB LYS A 6 -6.729 4.622 -16.210 1.00 73.14 C ATOM 71 CG LYS A 6 -6.639 5.624 -17.348 1.00 4.13 C ATOM 72 CD LYS A 6 -8.003 6.194 -17.698 1.00 53.41 C ATOM 73 CE LYS A 6 -8.728 5.321 -18.712 1.00 41.42 C ATOM 74 NZ LYS A 6 -9.473 4.211 -18.055 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.073 3.305 -14.237 1.00 53.43 H new ATOM 0 HA LYS A 6 -5.769 5.989 -14.856 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -5.959 3.862 -16.344 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.691 4.113 -16.261 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -5.966 6.434 -17.068 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -6.209 5.141 -18.226 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.605 6.280 -16.794 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -7.886 7.200 -18.100 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -9.422 5.933 -19.288 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -8.007 4.907 -19.417 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -10.279 3.934 -18.651 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -8.840 3.396 -17.928 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -9.821 4.528 -17.127 1.00 73.04 H new ATOM 88 N GLY A 7 -7.796 7.282 -14.306 1.00 65.54 N ATOM 89 CA GLY A 7 -8.967 8.053 -13.933 1.00 35.34 C ATOM 90 C GLY A 7 -9.063 8.274 -12.436 1.00 65.24 C ATOM 91 O GLY A 7 -9.781 9.161 -11.978 1.00 13.33 O ATOM 0 H GLY A 7 -6.952 7.833 -14.461 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -8.939 9.018 -14.439 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -9.863 7.538 -14.279 1.00 35.34 H new ATOM 95 N ILE A 8 -8.338 7.463 -11.674 1.00 53.05 N ATOM 96 CA ILE A 8 -8.345 7.573 -10.220 1.00 25.51 C ATOM 97 C ILE A 8 -7.513 8.763 -9.755 1.00 21.01 C ATOM 98 O ILE A 8 -6.283 8.722 -9.779 1.00 10.01 O ATOM 99 CB ILE A 8 -7.806 6.293 -9.556 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.571 5.068 -10.061 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.906 6.400 -8.041 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.058 5.132 -9.792 1.00 31.12 C ATOM 0 H ILE A 8 -7.738 6.723 -12.038 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.383 7.719 -9.920 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.756 6.177 -9.824 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.408 4.965 -11.134 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.163 4.174 -9.589 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.521 5.488 -7.586 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.320 7.252 -7.697 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.949 6.537 -7.754 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.536 4.231 -10.177 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.231 5.204 -8.718 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.480 6.007 -10.287 1.00 31.12 H new ATOM 114 N LYS A 9 -8.193 9.823 -9.330 1.00 24.43 N ATOM 115 CA LYS A 9 -7.518 11.026 -8.855 1.00 63.34 C ATOM 116 C LYS A 9 -6.505 10.686 -7.766 1.00 64.35 C ATOM 117 O LYS A 9 -6.816 9.968 -6.816 1.00 64.23 O ATOM 118 CB LYS A 9 -8.541 12.031 -8.320 1.00 13.33 C ATOM 119 CG LYS A 9 -9.216 12.848 -9.407 1.00 43.05 C ATOM 120 CD LYS A 9 -10.658 13.169 -9.048 1.00 53.10 C ATOM 121 CE LYS A 9 -11.608 12.089 -9.539 1.00 71.31 C ATOM 122 NZ LYS A 9 -11.754 10.986 -8.549 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.211 9.874 -9.305 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.986 11.471 -9.696 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.303 11.495 -7.754 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.044 12.707 -7.624 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.664 13.775 -9.563 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.188 12.298 -10.348 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -10.751 13.272 -7.967 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.938 14.128 -9.485 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -12.585 12.529 -9.739 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.241 11.684 -10.482 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -12.737 10.647 -8.550 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -11.118 10.204 -8.804 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -11.509 11.336 -7.601 1.00 32.34 H new ATOM 136 N CYS A 10 -5.291 11.208 -7.912 1.00 32.15 N ATOM 137 CA CYS A 10 -4.232 10.963 -6.940 1.00 13.41 C ATOM 138 C CYS A 10 -3.663 12.276 -6.412 1.00 5.45 C ATOM 139 O CYS A 10 -3.432 13.217 -7.172 1.00 62.30 O ATOM 140 CB CYS A 10 -3.115 10.129 -7.573 1.00 31.41 C ATOM 141 SG CYS A 10 -2.551 10.747 -9.191 1.00 21.53 S ATOM 0 H CYS A 10 -5.017 11.803 -8.694 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.661 10.411 -6.104 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.266 10.101 -6.891 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.464 9.103 -7.690 1.00 31.41 H new ATOM 146 N HIS A 11 -3.439 12.333 -5.103 1.00 42.42 N ATOM 147 CA HIS A 11 -2.897 13.531 -4.471 1.00 71.02 C ATOM 148 C HIS A 11 -1.380 13.439 -4.347 1.00 41.55 C ATOM 149 O HIS A 11 -0.658 14.356 -4.739 1.00 55.20 O ATOM 150 CB HIS A 11 -3.522 13.733 -3.090 1.00 11.35 C ATOM 151 CG HIS A 11 -4.814 14.491 -3.122 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.284 15.222 -2.053 1.00 42.31 N ATOM 153 CD2 HIS A 11 -5.735 14.629 -4.105 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.440 15.777 -2.375 1.00 55.23 C ATOM 155 NE2 HIS A 11 -6.735 15.433 -3.616 1.00 31.32 N ATOM 0 H HIS A 11 -3.624 11.564 -4.459 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.142 14.387 -5.100 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.693 12.759 -2.632 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -2.814 14.265 -2.454 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -5.691 14.189 -5.090 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.041 16.404 -1.733 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -7.570 15.718 -4.128 1.00 31.32 H new ATOM 163 N ASN A 12 -0.901 12.328 -3.797 1.00 53.42 N ATOM 164 CA ASN A 12 0.531 12.118 -3.619 1.00 34.40 C ATOM 165 C ASN A 12 0.938 10.723 -4.084 1.00 30.21 C ATOM 166 O ASN A 12 2.093 10.322 -3.940 1.00 3.20 O ATOM 167 CB ASN A 12 0.919 12.314 -2.152 1.00 60.31 C ATOM 168 CG ASN A 12 2.420 12.399 -1.957 1.00 4.41 C ATOM 169 OD1 ASN A 12 3.071 13.312 -2.466 1.00 15.32 O ATOM 170 ND2 ASN A 12 2.976 11.447 -1.218 1.00 31.33 N ATOM 0 H ASN A 12 -1.484 11.559 -3.467 1.00 53.42 H new ATOM 0 HA ASN A 12 1.059 12.852 -4.227 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.454 13.225 -1.775 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.525 11.487 -1.561 1.00 60.31 H new ATOM 0 HD21 ASN A 12 3.982 11.453 -1.052 1.00 31.33 H new ATOM 0 HD22 ASN A 12 2.397 10.710 -0.816 1.00 31.33 H new ATOM 177 N ILE A 13 -0.020 9.987 -4.639 1.00 62.34 N ATOM 178 CA ILE A 13 0.239 8.637 -5.124 1.00 4.52 C ATOM 179 C ILE A 13 0.372 8.616 -6.643 1.00 72.33 C ATOM 180 O ILE A 13 -0.134 9.501 -7.334 1.00 32.32 O ATOM 181 CB ILE A 13 -0.878 7.663 -4.704 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.438 6.217 -4.938 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.158 7.964 -5.469 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.117 5.223 -4.021 1.00 23.52 C ATOM 0 H ILE A 13 -0.982 10.303 -4.764 1.00 62.34 H new ATOM 0 HA ILE A 13 1.178 8.315 -4.674 1.00 4.52 H new ATOM 0 HB ILE A 13 -1.074 7.795 -3.640 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.646 5.945 -5.973 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.641 6.147 -4.801 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.938 7.268 -5.161 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.478 8.984 -5.256 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.977 7.856 -6.538 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.757 4.218 -4.243 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -0.888 5.469 -2.984 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.195 5.264 -4.174 1.00 23.52 H new ATOM 196 N HIS A 14 1.054 7.598 -7.157 1.00 34.25 N ATOM 197 CA HIS A 14 1.251 7.458 -8.596 1.00 73.30 C ATOM 198 C HIS A 14 0.509 6.237 -9.130 1.00 40.11 C ATOM 199 O HIS A 14 0.517 5.172 -8.511 1.00 51.13 O ATOM 200 CB HIS A 14 2.741 7.347 -8.920 1.00 72.22 C ATOM 201 CG HIS A 14 3.489 8.633 -8.752 1.00 52.12 C ATOM 202 ND1 HIS A 14 3.489 9.356 -7.577 1.00 13.52 N ATOM 203 CD2 HIS A 14 4.264 9.326 -9.617 1.00 3.32 C ATOM 204 CE1 HIS A 14 4.231 10.438 -7.728 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.714 10.443 -8.958 1.00 71.45 N ATOM 0 H HIS A 14 1.480 6.858 -6.599 1.00 34.25 H new ATOM 0 HA HIS A 14 0.847 8.347 -9.081 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.189 6.589 -8.277 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.856 7.001 -9.947 1.00 72.22 H new ATOM 0 HD2 HIS A 14 4.487 9.051 -10.637 1.00 3.32 H new ATOM 0 HE1 HIS A 14 4.412 11.190 -6.975 1.00 15.02 H new ATOM 0 HE2 HIS A 14 5.322 11.160 -9.353 1.00 71.45 H new ATOM 213 N CYS A 15 -0.132 6.398 -10.284 1.00 34.01 N ATOM 214 CA CYS A 15 -0.879 5.310 -10.901 1.00 30.12 C ATOM 215 C CYS A 15 0.054 4.181 -11.327 1.00 53.45 C ATOM 216 O CYS A 15 1.212 4.415 -11.676 1.00 43.32 O ATOM 217 CB CYS A 15 -1.661 5.823 -12.112 1.00 74.22 C ATOM 218 SG CYS A 15 -3.267 6.577 -11.696 1.00 33.34 S ATOM 0 H CYS A 15 -0.148 7.272 -10.810 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.579 4.920 -10.162 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -1.052 6.558 -12.639 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.828 4.995 -12.800 1.00 74.22 H new ATOM 223 N CYS A 16 -0.457 2.954 -11.296 1.00 71.44 N ATOM 224 CA CYS A 16 0.331 1.788 -11.677 1.00 71.12 C ATOM 225 C CYS A 16 0.970 1.987 -13.049 1.00 21.02 C ATOM 226 O CYS A 16 0.630 2.922 -13.773 1.00 51.14 O ATOM 227 CB CYS A 16 -0.548 0.536 -11.689 1.00 75.41 C ATOM 228 SG CYS A 16 -1.417 0.222 -10.119 1.00 50.24 S ATOM 0 H CYS A 16 -1.413 2.742 -11.011 1.00 71.44 H new ATOM 0 HA CYS A 16 1.125 1.661 -10.941 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.285 0.630 -12.487 1.00 75.41 H new ATOM 0 HB3 CYS A 16 0.072 -0.328 -11.928 1.00 75.41 H new ATOM 233 N SER A 17 1.897 1.102 -13.398 1.00 65.23 N ATOM 234 CA SER A 17 2.587 1.182 -14.680 1.00 11.12 C ATOM 235 C SER A 17 1.587 1.275 -15.829 1.00 42.44 C ATOM 236 O SER A 17 0.525 0.655 -15.795 1.00 2.52 O ATOM 237 CB SER A 17 3.491 -0.037 -14.874 1.00 40.10 C ATOM 238 OG SER A 17 2.887 -1.208 -14.352 1.00 74.44 O ATOM 0 H SER A 17 2.188 0.320 -12.811 1.00 65.23 H new ATOM 0 HA SER A 17 3.200 2.083 -14.679 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.700 -0.174 -15.935 1.00 40.10 H new ATOM 0 HB3 SER A 17 4.448 0.134 -14.380 1.00 40.10 H new ATOM 0 HG SER A 17 3.484 -1.973 -14.490 1.00 74.44 H new ATOM 244 N GLY A 18 1.935 2.058 -16.846 1.00 33.02 N ATOM 245 CA GLY A 18 1.059 2.220 -17.992 1.00 44.11 C ATOM 246 C GLY A 18 0.328 3.547 -17.980 1.00 74.43 C ATOM 247 O GLY A 18 -0.164 4.003 -19.012 1.00 64.43 O ATOM 0 H GLY A 18 2.808 2.583 -16.897 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.645 2.140 -18.908 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.332 1.408 -18.007 1.00 44.11 H new ATOM 251 N LEU A 19 0.253 4.168 -16.807 1.00 24.11 N ATOM 252 CA LEU A 19 -0.427 5.451 -16.664 1.00 60.22 C ATOM 253 C LEU A 19 0.528 6.517 -16.137 1.00 32.32 C ATOM 254 O LEU A 19 1.654 6.215 -15.738 1.00 42.01 O ATOM 255 CB LEU A 19 -1.625 5.313 -15.722 1.00 14.23 C ATOM 256 CG LEU A 19 -2.563 4.138 -15.997 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.332 3.762 -14.739 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.522 4.474 -17.130 1.00 41.13 C ATOM 0 H LEU A 19 0.654 3.804 -15.943 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.780 5.759 -17.648 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.251 5.223 -14.702 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.206 6.234 -15.768 1.00 14.23 H new ATOM 0 HG LEU A 19 -1.961 3.281 -16.300 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -3.995 2.924 -14.954 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.630 3.478 -13.955 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -3.923 4.615 -14.405 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.182 3.626 -17.312 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.117 5.345 -16.856 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.954 4.692 -18.035 1.00 41.13 H new ATOM 270 N THR A 20 0.072 7.765 -16.137 1.00 60.22 N ATOM 271 CA THR A 20 0.885 8.876 -15.658 1.00 72.20 C ATOM 272 C THR A 20 0.067 9.821 -14.786 1.00 12.50 C ATOM 273 O THR A 20 -0.975 10.326 -15.207 1.00 35.11 O ATOM 274 CB THR A 20 1.492 9.672 -16.829 1.00 60.35 C ATOM 275 OG1 THR A 20 2.296 8.811 -17.643 1.00 31.33 O ATOM 276 CG2 THR A 20 2.337 10.829 -16.316 1.00 54.11 C ATOM 0 H THR A 20 -0.857 8.032 -16.464 1.00 60.22 H new ATOM 0 HA THR A 20 1.691 8.445 -15.064 1.00 72.20 H new ATOM 0 HB THR A 20 0.675 10.076 -17.427 1.00 60.35 H new ATOM 0 HG1 THR A 20 2.677 9.325 -18.386 1.00 31.33 H new ATOM 0 HG21 THR A 20 2.755 11.377 -17.161 1.00 54.11 H new ATOM 0 HG22 THR A 20 1.715 11.498 -15.722 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.147 10.442 -15.698 1.00 54.11 H new ATOM 284 N CYS A 21 0.543 10.056 -13.568 1.00 62.33 N ATOM 285 CA CYS A 21 -0.144 10.942 -12.636 1.00 53.03 C ATOM 286 C CYS A 21 0.127 12.404 -12.974 1.00 53.45 C ATOM 287 O CYS A 21 1.054 13.015 -12.440 1.00 43.23 O ATOM 288 CB CYS A 21 0.297 10.647 -11.201 1.00 22.12 C ATOM 289 SG CYS A 21 -0.816 11.321 -9.927 1.00 24.43 S ATOM 0 H CYS A 21 1.402 9.645 -13.203 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.215 10.761 -12.724 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.370 9.567 -11.070 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.296 11.055 -11.048 1.00 22.12 H new ATOM 294 N LYS A 22 -0.687 12.962 -13.862 1.00 73.52 N ATOM 295 CA LYS A 22 -0.538 14.353 -14.271 1.00 72.41 C ATOM 296 C LYS A 22 -1.539 15.245 -13.543 1.00 64.04 C ATOM 297 O LYS A 22 -2.641 14.812 -13.207 1.00 15.52 O ATOM 298 CB LYS A 22 -0.728 14.485 -15.785 1.00 23.13 C ATOM 299 CG LYS A 22 -2.015 13.859 -16.293 1.00 50.55 C ATOM 300 CD LYS A 22 -2.186 14.072 -17.788 1.00 32.32 C ATOM 301 CE LYS A 22 -1.128 13.321 -18.582 1.00 23.25 C ATOM 302 NZ LYS A 22 -1.223 13.607 -20.041 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.459 12.471 -14.313 1.00 73.52 H new ATOM 0 HA LYS A 22 0.469 14.677 -14.008 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -0.717 15.541 -16.053 1.00 23.13 H new ATOM 0 HB3 LYS A 22 0.117 14.019 -16.291 1.00 23.13 H new ATOM 0 HG2 LYS A 22 -2.012 12.791 -16.075 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -2.864 14.290 -15.763 1.00 50.55 H new ATOM 0 HD2 LYS A 22 -3.177 13.737 -18.093 1.00 32.32 H new ATOM 0 HD3 LYS A 22 -2.125 15.136 -18.014 1.00 32.32 H new ATOM 0 HE2 LYS A 22 -0.138 13.599 -18.221 1.00 23.25 H new ATOM 0 HE3 LYS A 22 -1.240 12.250 -18.414 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 -0.485 13.077 -20.547 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 -2.159 13.319 -20.391 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 -1.091 14.626 -20.204 1.00 52.21 H new ATOM 316 N CYS A 23 -1.148 16.493 -13.305 1.00 43.22 N ATOM 317 CA CYS A 23 -2.011 17.446 -12.619 1.00 72.34 C ATOM 318 C CYS A 23 -2.115 18.751 -13.404 1.00 50.21 C ATOM 319 O CYS A 23 -1.132 19.475 -13.559 1.00 42.52 O ATOM 320 CB CYS A 23 -1.479 17.727 -11.212 1.00 75.34 C ATOM 321 SG CYS A 23 -1.777 16.380 -10.022 1.00 44.34 S ATOM 0 H CYS A 23 -0.239 16.867 -13.577 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.006 17.007 -12.544 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.407 17.915 -11.271 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.942 18.639 -10.835 1.00 75.34 H new ATOM 326 N LYS A 24 -3.313 19.043 -13.899 1.00 71.31 N ATOM 327 CA LYS A 24 -3.548 20.259 -14.668 1.00 64.23 C ATOM 328 C LYS A 24 -4.331 21.279 -13.847 1.00 23.40 C ATOM 329 O LYS A 24 -5.424 20.991 -13.361 1.00 51.42 O ATOM 330 CB LYS A 24 -4.308 19.935 -15.956 1.00 64.25 C ATOM 331 CG LYS A 24 -3.571 18.970 -16.869 1.00 44.21 C ATOM 332 CD LYS A 24 -4.495 18.389 -17.927 1.00 42.33 C ATOM 333 CE LYS A 24 -4.732 19.374 -19.061 1.00 52.03 C ATOM 334 NZ LYS A 24 -5.290 18.706 -20.269 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.137 18.453 -13.781 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.580 20.689 -14.923 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -5.278 19.510 -15.699 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -4.499 20.861 -16.498 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -2.742 19.486 -17.352 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -3.142 18.162 -16.276 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -4.062 17.471 -18.325 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -5.448 18.121 -17.472 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -5.418 20.153 -18.728 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -3.793 19.864 -19.318 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -5.437 19.411 -21.019 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -4.625 17.980 -20.603 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -6.199 18.260 -20.030 1.00 44.35 H new ATOM 348 N GLY A 25 -3.764 22.473 -13.698 1.00 2.54 N ATOM 349 CA GLY A 25 -4.424 23.518 -12.937 1.00 72.10 C ATOM 350 C GLY A 25 -4.648 23.126 -11.490 1.00 43.54 C ATOM 351 O GLY A 25 -3.694 22.974 -10.726 1.00 22.30 O ATOM 0 H GLY A 25 -2.860 22.735 -14.091 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.823 24.426 -12.976 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -5.383 23.750 -13.400 1.00 72.10 H new ATOM 355 N SER A 26 -5.911 22.966 -11.110 1.00 40.11 N ATOM 356 CA SER A 26 -6.258 22.597 -9.742 1.00 52.30 C ATOM 357 C SER A 26 -6.860 21.196 -9.695 1.00 21.41 C ATOM 358 O SER A 26 -7.623 20.866 -8.786 1.00 71.42 O ATOM 359 CB SER A 26 -7.243 23.607 -9.152 1.00 12.41 C ATOM 360 OG SER A 26 -8.430 23.673 -9.923 1.00 74.25 O ATOM 0 H SER A 26 -6.712 23.086 -11.730 1.00 40.11 H new ATOM 0 HA SER A 26 -5.344 22.603 -9.147 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.487 23.326 -8.127 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.778 24.592 -9.110 1.00 12.41 H new ATOM 0 HG SER A 26 -9.044 24.324 -9.524 1.00 74.25 H new ATOM 366 N SER A 27 -6.512 20.374 -10.680 1.00 31.30 N ATOM 367 CA SER A 27 -7.020 19.009 -10.754 1.00 43.10 C ATOM 368 C SER A 27 -5.873 18.006 -10.836 1.00 11.43 C ATOM 369 O SER A 27 -4.791 18.321 -11.334 1.00 1.23 O ATOM 370 CB SER A 27 -7.939 18.850 -11.966 1.00 65.12 C ATOM 371 OG SER A 27 -9.264 19.250 -11.657 1.00 30.54 O ATOM 0 H SER A 27 -5.880 20.630 -11.438 1.00 31.30 H new ATOM 0 HA SER A 27 -7.590 18.810 -9.846 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.559 19.447 -12.795 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.937 17.811 -12.294 1.00 65.12 H new ATOM 0 HG SER A 27 -9.832 19.141 -12.448 1.00 30.54 H new ATOM 377 N CYS A 28 -6.117 16.797 -10.344 1.00 21.43 N ATOM 378 CA CYS A 28 -5.108 15.745 -10.360 1.00 54.41 C ATOM 379 C CYS A 28 -5.720 14.408 -10.768 1.00 72.55 C ATOM 380 O CYS A 28 -6.418 13.768 -9.981 1.00 51.42 O ATOM 381 CB CYS A 28 -4.450 15.620 -8.984 1.00 40.22 C ATOM 382 SG CYS A 28 -3.230 16.924 -8.620 1.00 54.31 S ATOM 0 H CYS A 28 -7.007 16.521 -9.928 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.350 16.015 -11.095 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.226 15.640 -8.219 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -3.959 14.649 -8.915 1.00 40.22 H new ATOM 387 N VAL A 29 -5.453 13.993 -12.001 1.00 54.31 N ATOM 388 CA VAL A 29 -5.976 12.732 -12.513 1.00 63.51 C ATOM 389 C VAL A 29 -4.961 12.044 -13.420 1.00 11.25 C ATOM 390 O VAL A 29 -4.134 12.700 -14.055 1.00 72.41 O ATOM 391 CB VAL A 29 -7.285 12.944 -13.295 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.024 13.724 -14.574 1.00 54.42 C ATOM 393 CG2 VAL A 29 -7.944 11.607 -13.601 1.00 25.33 C ATOM 0 H VAL A 29 -4.877 14.511 -12.665 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.176 12.098 -11.649 1.00 63.51 H new ATOM 0 HB VAL A 29 -7.967 13.527 -12.676 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -7.961 13.864 -15.113 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -6.599 14.697 -14.327 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -6.324 13.171 -15.201 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -8.868 11.775 -14.154 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -7.268 10.997 -14.200 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -8.168 11.090 -12.668 1.00 25.33 H new ATOM 403 N CYS A 30 -5.030 10.718 -13.476 1.00 53.41 N ATOM 404 CA CYS A 30 -4.118 9.939 -14.304 1.00 41.30 C ATOM 405 C CYS A 30 -4.628 9.852 -15.741 1.00 25.25 C ATOM 406 O CYS A 30 -5.831 9.748 -15.977 1.00 21.13 O ATOM 407 CB CYS A 30 -3.944 8.533 -13.727 1.00 21.42 C ATOM 408 SG CYS A 30 -3.065 8.488 -12.131 1.00 35.13 S ATOM 0 H CYS A 30 -5.709 10.161 -12.957 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.152 10.443 -14.309 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -4.927 8.079 -13.601 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.400 7.921 -14.447 1.00 21.42 H new ATOM 413 N ARG A 31 -3.703 9.894 -16.694 1.00 40.45 N ATOM 414 CA ARG A 31 -4.059 9.821 -18.107 1.00 64.32 C ATOM 415 C ARG A 31 -3.043 8.984 -18.880 1.00 34.10 C ATOM 416 O ARG A 31 -1.837 9.224 -18.802 1.00 65.24 O ATOM 417 CB ARG A 31 -4.143 11.225 -18.707 1.00 12.21 C ATOM 418 CG ARG A 31 -5.279 12.062 -18.141 1.00 50.23 C ATOM 419 CD ARG A 31 -6.635 11.461 -18.476 1.00 54.31 C ATOM 420 NE ARG A 31 -6.839 11.340 -19.916 1.00 22.22 N ATOM 421 CZ ARG A 31 -7.146 12.365 -20.704 1.00 3.55 C ATOM 422 NH1 ARG A 31 -7.283 13.581 -20.192 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -7.317 12.176 -22.006 1.00 55.12 N ATOM 0 H ARG A 31 -2.702 9.978 -16.514 1.00 40.45 H new ATOM 0 HA ARG A 31 -5.035 9.342 -18.187 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.200 11.743 -18.533 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -4.267 11.143 -19.787 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.171 12.139 -17.059 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.220 13.075 -18.540 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.720 10.477 -18.014 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -7.422 12.082 -18.049 1.00 54.31 H new ATOM 0 HE ARG A 31 -6.741 10.418 -20.341 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -7.153 13.731 -19.192 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -7.519 14.366 -20.799 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -7.213 11.243 -22.404 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -7.553 12.964 -22.609 1.00 55.12 H new