USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 197 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 ARG N :NH3+ -131:sc= -0.582 (180deg=-2.97!) USER MOD Single : A 5 SER OG : rot -86:sc= 0.892 USER MOD Single : A 7 LYS NZ :NH3+ -122:sc= -0.0116 (180deg=-0.391) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -2.13 K(o=-2.1,f=-2.7!) USER MOD Single : A 15 LYS NZ :NH3+ 142:sc= -0.173 (180deg=-1.63!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.290 6.255 6.088 1.00 0.00 N ATOM 2 CA ARG A 1 -4.330 7.263 5.549 1.00 0.00 C ATOM 3 C ARG A 1 -3.254 6.570 4.709 1.00 0.00 C ATOM 4 O ARG A 1 -2.885 7.036 3.650 1.00 0.00 O ATOM 5 CB ARG A 1 -3.708 7.916 6.783 1.00 0.00 C ATOM 6 CG ARG A 1 -3.248 9.334 6.435 1.00 0.00 C ATOM 7 CD ARG A 1 -4.268 10.346 6.962 1.00 0.00 C ATOM 8 NE ARG A 1 -4.572 11.224 5.800 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.153 10.729 4.742 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.383 10.298 4.814 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.504 10.663 3.612 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.264 6.568 5.900 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.126 5.338 5.626 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.150 6.156 7.114 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.817 7.994 4.903 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.434 7.947 7.596 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.863 7.324 7.133 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.269 9.528 6.872 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -3.141 9.438 5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.166 9.848 7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.861 10.920 7.795 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.326 12.213 5.831 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.890 10.348 5.698 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -6.837 9.911 3.987 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -3.542 10.998 3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -4.958 10.276 2.785 1.00 0.00 H new ATOM 27 N CYS A 2 -2.747 5.464 5.178 1.00 0.00 N ATOM 28 CA CYS A 2 -1.692 4.743 4.411 1.00 0.00 C ATOM 29 C CYS A 2 -1.313 3.446 5.121 1.00 0.00 C ATOM 30 O CYS A 2 -1.319 3.357 6.332 1.00 0.00 O ATOM 31 CB CYS A 2 -0.513 5.705 4.360 1.00 0.00 C ATOM 32 SG CYS A 2 0.200 5.906 6.009 1.00 0.00 S ATOM 0 H CYS A 2 -3.017 5.028 6.059 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.024 4.462 3.412 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.244 5.328 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.839 6.672 3.977 1.00 0.00 H new ATOM 37 N LEU A 3 -0.994 2.435 4.365 1.00 0.00 N ATOM 38 CA LEU A 3 -0.625 1.131 4.978 1.00 0.00 C ATOM 39 C LEU A 3 0.867 1.092 5.293 1.00 0.00 C ATOM 40 O LEU A 3 1.686 1.413 4.455 1.00 0.00 O ATOM 41 CB LEU A 3 -0.962 0.081 3.918 1.00 0.00 C ATOM 42 CG LEU A 3 -2.341 0.364 3.325 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.181 1.094 1.991 1.00 0.00 C ATOM 44 CD2 LEU A 3 -3.073 -0.961 3.097 1.00 0.00 C ATOM 0 H LEU A 3 -0.973 2.456 3.345 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.156 0.959 5.914 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.209 0.092 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.945 -0.915 4.362 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.915 0.986 4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.164 1.296 1.567 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.654 2.035 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.610 0.472 1.302 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.058 -0.764 2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.499 -1.580 2.408 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.184 -1.483 4.047 1.00 0.00 H new ATOM 56 N PRO A 4 1.175 0.681 6.491 1.00 0.00 N ATOM 57 CA PRO A 4 2.589 0.579 6.909 1.00 0.00 C ATOM 58 C PRO A 4 3.238 -0.613 6.208 1.00 0.00 C ATOM 59 O PRO A 4 2.629 -1.652 6.051 1.00 0.00 O ATOM 60 CB PRO A 4 2.503 0.350 8.416 1.00 0.00 C ATOM 61 CG PRO A 4 1.154 -0.257 8.636 1.00 0.00 C ATOM 62 CD PRO A 4 0.250 0.277 7.555 1.00 0.00 C ATOM 0 HA PRO A 4 3.187 1.455 6.659 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.296 -0.314 8.761 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.610 1.286 8.965 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.208 -1.345 8.591 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.770 0.002 9.623 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.451 -0.483 7.208 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.343 1.120 7.910 1.00 0.00 H new ATOM 70 N SER A 5 4.459 -0.468 5.769 1.00 0.00 N ATOM 71 CA SER A 5 5.138 -1.589 5.063 1.00 0.00 C ATOM 72 C SER A 5 4.803 -2.929 5.722 1.00 0.00 C ATOM 73 O SER A 5 4.354 -2.986 6.851 1.00 0.00 O ATOM 74 CB SER A 5 6.631 -1.290 5.192 1.00 0.00 C ATOM 75 OG SER A 5 6.847 0.106 5.033 1.00 0.00 O ATOM 0 H SER A 5 5.016 0.381 5.870 1.00 0.00 H new ATOM 0 HA SER A 5 4.821 -1.666 4.023 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.996 -1.617 6.165 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.191 -1.844 4.439 1.00 0.00 H new ATOM 0 HG SER A 5 6.932 0.317 4.080 1.00 0.00 H new ATOM 81 N GLY A 6 5.012 -4.008 5.021 1.00 0.00 N ATOM 82 CA GLY A 6 4.699 -5.344 5.594 1.00 0.00 C ATOM 83 C GLY A 6 3.258 -5.717 5.246 1.00 0.00 C ATOM 84 O GLY A 6 2.671 -6.597 5.844 1.00 0.00 O ATOM 0 H GLY A 6 5.387 -4.021 4.073 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.386 -6.092 5.199 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.832 -5.329 6.676 1.00 0.00 H new ATOM 88 N LYS A 7 2.680 -5.056 4.277 1.00 0.00 N ATOM 89 CA LYS A 7 1.277 -5.381 3.891 1.00 0.00 C ATOM 90 C LYS A 7 1.069 -5.107 2.404 1.00 0.00 C ATOM 91 O LYS A 7 1.644 -4.197 1.851 1.00 0.00 O ATOM 92 CB LYS A 7 0.401 -4.451 4.723 1.00 0.00 C ATOM 93 CG LYS A 7 0.122 -5.089 6.084 1.00 0.00 C ATOM 94 CD LYS A 7 -1.388 -5.125 6.325 1.00 0.00 C ATOM 95 CE LYS A 7 -1.674 -5.737 7.698 1.00 0.00 C ATOM 96 NZ LYS A 7 -1.326 -4.668 8.677 1.00 0.00 N ATOM 0 H LYS A 7 3.118 -4.308 3.739 1.00 0.00 H new ATOM 0 HA LYS A 7 1.037 -6.430 4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.898 -3.490 4.856 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.537 -4.256 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.531 -6.099 6.116 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.614 -4.520 6.873 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.799 -4.117 6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.877 -5.710 5.546 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.720 -6.030 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.076 -6.633 7.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.598 -5.020 9.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.962 -3.837 8.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.175 -4.400 9.215 1.00 0.00 H new ATOM 110 N ALA A 8 0.247 -5.879 1.757 1.00 0.00 N ATOM 111 CA ALA A 8 0.006 -5.654 0.301 1.00 0.00 C ATOM 112 C ALA A 8 -0.154 -4.157 0.022 1.00 0.00 C ATOM 113 O ALA A 8 -0.331 -3.363 0.925 1.00 0.00 O ATOM 114 CB ALA A 8 -1.291 -6.401 -0.010 1.00 0.00 C ATOM 0 H ALA A 8 -0.270 -6.656 2.169 1.00 0.00 H new ATOM 0 HA ALA A 8 0.833 -6.007 -0.315 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.535 -6.282 -1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.164 -7.460 0.216 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.100 -5.994 0.597 1.00 0.00 H new ATOM 120 N CYS A 9 -0.084 -3.766 -1.219 1.00 0.00 N ATOM 121 CA CYS A 9 -0.222 -2.318 -1.551 1.00 0.00 C ATOM 122 C CYS A 9 -1.024 -2.138 -2.842 1.00 0.00 C ATOM 123 O CYS A 9 -0.528 -1.624 -3.822 1.00 0.00 O ATOM 124 CB CYS A 9 1.213 -1.829 -1.749 1.00 0.00 C ATOM 125 SG CYS A 9 2.091 -2.966 -2.854 1.00 0.00 S ATOM 0 H CYS A 9 0.062 -4.384 -2.018 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.748 -1.765 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.211 -0.824 -2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.725 -1.771 -0.788 1.00 0.00 H new ATOM 130 N ALA A 10 -2.261 -2.552 -2.857 1.00 0.00 N ATOM 131 CA ALA A 10 -3.074 -2.391 -4.096 1.00 0.00 C ATOM 132 C ALA A 10 -3.726 -1.011 -4.121 1.00 0.00 C ATOM 133 O ALA A 10 -4.928 -0.879 -4.214 1.00 0.00 O ATOM 134 CB ALA A 10 -4.133 -3.492 -4.034 1.00 0.00 C ATOM 0 H ALA A 10 -2.741 -2.991 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.468 -2.471 -4.998 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.770 -3.434 -4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.644 -4.466 -4.002 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.741 -3.362 -3.139 1.00 0.00 H new ATOM 140 N GLY A 11 -2.929 0.015 -4.042 1.00 0.00 N ATOM 141 CA GLY A 11 -3.475 1.403 -4.059 1.00 0.00 C ATOM 142 C GLY A 11 -3.972 1.742 -5.465 1.00 0.00 C ATOM 143 O GLY A 11 -4.639 2.736 -5.672 1.00 0.00 O ATOM 0 H GLY A 11 -1.914 -0.047 -3.966 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.292 1.492 -3.342 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.705 2.111 -3.754 1.00 0.00 H new ATOM 147 N VAL A 12 -3.659 0.924 -6.431 1.00 0.00 N ATOM 148 CA VAL A 12 -4.125 1.205 -7.819 1.00 0.00 C ATOM 149 C VAL A 12 -5.637 1.422 -7.817 1.00 0.00 C ATOM 150 O VAL A 12 -6.170 2.208 -8.575 1.00 0.00 O ATOM 151 CB VAL A 12 -3.756 -0.040 -8.630 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.260 -0.017 -8.945 1.00 0.00 C ATOM 153 CG2 VAL A 12 -4.084 -1.304 -7.827 1.00 0.00 C ATOM 0 H VAL A 12 -3.103 0.076 -6.321 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.670 2.102 -8.239 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.329 -0.044 -9.557 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.996 -0.903 -9.522 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.024 0.876 -9.523 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.692 -0.008 -8.015 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.819 -2.185 -8.411 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.517 -1.301 -6.896 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.150 -1.326 -7.602 1.00 0.00 H new ATOM 163 N THR A 13 -6.326 0.730 -6.958 1.00 0.00 N ATOM 164 CA THR A 13 -7.806 0.880 -6.874 1.00 0.00 C ATOM 165 C THR A 13 -8.215 1.185 -5.428 1.00 0.00 C ATOM 166 O THR A 13 -9.233 1.799 -5.174 1.00 0.00 O ATOM 167 CB THR A 13 -8.369 -0.469 -7.324 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.788 -0.421 -7.297 1.00 0.00 O ATOM 169 CG2 THR A 13 -7.876 -1.571 -6.383 1.00 0.00 C ATOM 0 H THR A 13 -5.925 0.059 -6.303 1.00 0.00 H new ATOM 0 HA THR A 13 -8.180 1.697 -7.491 1.00 0.00 H new ATOM 0 HB THR A 13 -8.031 -0.683 -8.338 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.150 -1.284 -7.587 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.278 -2.531 -6.705 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.787 -1.608 -6.405 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.211 -1.359 -5.368 1.00 0.00 H new ATOM 177 N GLN A 14 -7.421 0.764 -4.479 1.00 0.00 N ATOM 178 CA GLN A 14 -7.747 1.032 -3.049 1.00 0.00 C ATOM 179 C GLN A 14 -7.729 2.542 -2.786 1.00 0.00 C ATOM 180 O GLN A 14 -7.210 3.311 -3.570 1.00 0.00 O ATOM 181 CB GLN A 14 -6.639 0.321 -2.263 1.00 0.00 C ATOM 182 CG GLN A 14 -6.491 0.944 -0.872 1.00 0.00 C ATOM 183 CD GLN A 14 -5.550 0.083 -0.026 1.00 0.00 C ATOM 184 OE1 GLN A 14 -5.959 -0.487 0.967 1.00 0.00 O ATOM 185 NE2 GLN A 14 -4.297 -0.037 -0.378 1.00 0.00 N ATOM 0 H GLN A 14 -6.557 0.244 -4.634 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.737 0.677 -2.763 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.872 -0.740 -2.171 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.696 0.394 -2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -6.098 1.957 -0.955 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -7.466 1.019 -0.390 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.953 0.441 -1.211 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.663 -0.609 0.180 1.00 0.00 H new ATOM 194 N LYS A 15 -8.292 2.971 -1.691 1.00 0.00 N ATOM 195 CA LYS A 15 -8.307 4.430 -1.384 1.00 0.00 C ATOM 196 C LYS A 15 -7.014 4.840 -0.673 1.00 0.00 C ATOM 197 O LYS A 15 -6.468 5.897 -0.917 1.00 0.00 O ATOM 198 CB LYS A 15 -9.510 4.627 -0.461 1.00 0.00 C ATOM 199 CG LYS A 15 -10.796 4.280 -1.215 1.00 0.00 C ATOM 200 CD LYS A 15 -11.045 5.317 -2.310 1.00 0.00 C ATOM 201 CE LYS A 15 -11.386 4.605 -3.621 1.00 0.00 C ATOM 202 NZ LYS A 15 -12.486 3.664 -3.268 1.00 0.00 N ATOM 0 H LYS A 15 -8.742 2.376 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.378 5.039 -2.285 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -9.412 3.995 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.548 5.659 -0.111 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.715 3.286 -1.654 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.639 4.256 -0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.862 5.978 -2.020 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.161 5.941 -2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.702 5.314 -4.386 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.522 4.072 -4.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.176 3.630 -4.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.093 2.714 -3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.957 3.991 -2.401 1.00 0.00 H new ATOM 216 N ILE A 16 -6.525 4.013 0.205 1.00 0.00 N ATOM 217 CA ILE A 16 -5.272 4.357 0.937 1.00 0.00 C ATOM 218 C ILE A 16 -4.111 3.486 0.441 1.00 0.00 C ATOM 219 O ILE A 16 -4.060 2.303 0.714 1.00 0.00 O ATOM 220 CB ILE A 16 -5.588 4.064 2.403 1.00 0.00 C ATOM 221 CG1 ILE A 16 -6.573 5.114 2.926 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.301 4.119 3.224 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.944 4.471 3.136 1.00 0.00 C ATOM 0 H ILE A 16 -6.937 3.113 0.449 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.969 5.393 0.785 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.030 3.071 2.491 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.209 5.533 3.864 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.651 5.939 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.527 3.910 4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.598 3.375 2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.858 5.111 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.644 5.219 3.508 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.308 4.073 2.189 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.859 3.662 3.861 1.00 0.00 H new ATOM 235 N PRO A 17 -3.220 4.109 -0.285 1.00 0.00 N ATOM 236 CA PRO A 17 -2.045 3.392 -0.843 1.00 0.00 C ATOM 237 C PRO A 17 -0.980 3.142 0.233 1.00 0.00 C ATOM 238 O PRO A 17 -1.099 3.578 1.362 1.00 0.00 O ATOM 239 CB PRO A 17 -1.518 4.352 -1.904 1.00 0.00 C ATOM 240 CG PRO A 17 -1.976 5.710 -1.474 1.00 0.00 C ATOM 241 CD PRO A 17 -3.230 5.528 -0.657 1.00 0.00 C ATOM 0 HA PRO A 17 -2.302 2.409 -1.238 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.431 4.307 -1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -1.908 4.100 -2.890 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -1.204 6.207 -0.886 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.172 6.341 -2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.227 6.170 0.224 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.120 5.782 -1.233 1.00 0.00 H new ATOM 249 N CYS A 18 0.061 2.433 -0.121 1.00 0.00 N ATOM 250 CA CYS A 18 1.152 2.132 0.856 1.00 0.00 C ATOM 251 C CYS A 18 1.837 3.422 1.329 1.00 0.00 C ATOM 252 O CYS A 18 2.419 4.156 0.558 1.00 0.00 O ATOM 253 CB CYS A 18 2.120 1.232 0.072 1.00 0.00 C ATOM 254 SG CYS A 18 3.752 1.202 0.863 1.00 0.00 S ATOM 0 H CYS A 18 0.204 2.046 -1.054 1.00 0.00 H new ATOM 0 HA CYS A 18 0.785 1.649 1.762 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.719 0.220 0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.213 1.595 -0.952 1.00 0.00 H new ATOM 259 N CYS A 19 1.780 3.674 2.609 1.00 0.00 N ATOM 260 CA CYS A 19 2.433 4.888 3.187 1.00 0.00 C ATOM 261 C CYS A 19 3.797 5.014 2.557 1.00 0.00 C ATOM 262 O CYS A 19 4.281 6.089 2.261 1.00 0.00 O ATOM 263 CB CYS A 19 2.560 4.589 4.682 1.00 0.00 C ATOM 264 SG CYS A 19 2.178 6.071 5.645 1.00 0.00 S ATOM 0 H CYS A 19 1.302 3.083 3.289 1.00 0.00 H new ATOM 0 HA CYS A 19 1.882 5.812 3.014 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.882 3.781 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.570 4.249 4.908 1.00 0.00 H new ATOM 269 N GLY A 20 4.390 3.895 2.312 1.00 0.00 N ATOM 270 CA GLY A 20 5.711 3.885 1.649 1.00 0.00 C ATOM 271 C GLY A 20 5.437 3.771 0.163 1.00 0.00 C ATOM 272 O GLY A 20 4.867 4.658 -0.440 1.00 0.00 O ATOM 0 H GLY A 20 4.015 2.975 2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.266 4.796 1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.316 3.048 1.999 1.00 0.00 H new ATOM 276 N SER A 21 5.787 2.677 -0.431 1.00 0.00 N ATOM 277 CA SER A 21 5.480 2.520 -1.868 1.00 0.00 C ATOM 278 C SER A 21 5.079 1.075 -2.157 1.00 0.00 C ATOM 279 O SER A 21 5.348 0.178 -1.382 1.00 0.00 O ATOM 280 CB SER A 21 6.760 2.902 -2.609 1.00 0.00 C ATOM 281 OG SER A 21 6.566 4.145 -3.270 1.00 0.00 O ATOM 0 H SER A 21 6.267 1.892 0.009 1.00 0.00 H new ATOM 0 HA SER A 21 4.647 3.147 -2.185 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.592 2.975 -1.908 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.020 2.129 -3.332 1.00 0.00 H new ATOM 0 HG SER A 21 7.386 4.394 -3.745 1.00 0.00 H new ATOM 287 N CYS A 22 4.435 0.838 -3.263 1.00 0.00 N ATOM 288 CA CYS A 22 4.020 -0.553 -3.586 1.00 0.00 C ATOM 289 C CYS A 22 5.072 -1.231 -4.465 1.00 0.00 C ATOM 290 O CYS A 22 5.003 -1.193 -5.678 1.00 0.00 O ATOM 291 CB CYS A 22 2.701 -0.413 -4.343 1.00 0.00 C ATOM 292 SG CYS A 22 2.024 -2.060 -4.659 1.00 0.00 S ATOM 0 H CYS A 22 4.179 1.543 -3.954 1.00 0.00 H new ATOM 0 HA CYS A 22 3.912 -1.165 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.994 0.179 -3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.861 0.115 -5.283 1.00 0.00 H new ATOM 297 N VAL A 23 6.039 -1.860 -3.859 1.00 0.00 N ATOM 298 CA VAL A 23 7.091 -2.553 -4.657 1.00 0.00 C ATOM 299 C VAL A 23 6.953 -4.063 -4.491 1.00 0.00 C ATOM 300 O VAL A 23 6.831 -4.573 -3.395 1.00 0.00 O ATOM 301 CB VAL A 23 8.434 -2.070 -4.102 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.785 -0.715 -4.719 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.354 -1.927 -2.581 1.00 0.00 C ATOM 0 H VAL A 23 6.148 -1.925 -2.847 1.00 0.00 H new ATOM 0 HA VAL A 23 7.005 -2.331 -5.721 1.00 0.00 H new ATOM 0 HB VAL A 23 9.204 -2.800 -4.353 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.741 -0.372 -4.324 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.855 -0.816 -5.802 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.009 0.009 -4.472 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.314 -1.583 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.580 -1.204 -2.324 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.110 -2.892 -2.137 1.00 0.00 H new ATOM 313 N ARG A 24 6.961 -4.781 -5.577 1.00 0.00 N ATOM 314 CA ARG A 24 6.816 -6.258 -5.499 1.00 0.00 C ATOM 315 C ARG A 24 5.442 -6.603 -4.949 1.00 0.00 C ATOM 316 O ARG A 24 5.249 -7.581 -4.256 1.00 0.00 O ATOM 317 CB ARG A 24 7.927 -6.734 -4.563 1.00 0.00 C ATOM 318 CG ARG A 24 8.102 -8.247 -4.703 1.00 0.00 C ATOM 319 CD ARG A 24 8.126 -8.887 -3.312 1.00 0.00 C ATOM 320 NE ARG A 24 9.565 -9.155 -3.037 1.00 0.00 N ATOM 321 CZ ARG A 24 10.225 -9.993 -3.789 1.00 0.00 C ATOM 322 NH1 ARG A 24 9.912 -11.260 -3.783 1.00 0.00 N ATOM 323 NH2 ARG A 24 11.199 -9.563 -4.544 1.00 0.00 N ATOM 0 H ARG A 24 7.062 -4.406 -6.520 1.00 0.00 H new ATOM 0 HA ARG A 24 6.900 -6.739 -6.473 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.861 -6.226 -4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.682 -6.480 -3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.287 -8.665 -5.294 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.028 -8.470 -5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.698 -8.220 -2.563 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.542 -9.807 -3.290 1.00 0.00 H new ATOM 0 HE ARG A 24 10.034 -8.685 -2.263 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.152 -11.595 -3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.427 -11.915 -4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.444 -8.573 -4.546 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.715 -10.217 -5.132 1.00 0.00 H new ATOM 337 N GLY A 25 4.495 -5.785 -5.269 1.00 0.00 N ATOM 338 CA GLY A 25 3.105 -6.010 -4.796 1.00 0.00 C ATOM 339 C GLY A 25 3.085 -5.923 -3.279 1.00 0.00 C ATOM 340 O GLY A 25 2.204 -6.444 -2.626 1.00 0.00 O ATOM 0 H GLY A 25 4.622 -4.955 -5.848 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.435 -5.266 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.748 -6.987 -5.123 1.00 0.00 H new ATOM 344 N LYS A 26 4.060 -5.272 -2.707 1.00 0.00 N ATOM 345 CA LYS A 26 4.092 -5.167 -1.233 1.00 0.00 C ATOM 346 C LYS A 26 4.550 -3.774 -0.783 1.00 0.00 C ATOM 347 O LYS A 26 5.428 -3.174 -1.367 1.00 0.00 O ATOM 348 CB LYS A 26 5.088 -6.235 -0.784 1.00 0.00 C ATOM 349 CG LYS A 26 4.776 -6.656 0.653 1.00 0.00 C ATOM 350 CD LYS A 26 5.847 -7.633 1.142 1.00 0.00 C ATOM 351 CE LYS A 26 7.053 -6.849 1.665 1.00 0.00 C ATOM 352 NZ LYS A 26 8.180 -7.241 0.776 1.00 0.00 N ATOM 0 H LYS A 26 4.828 -4.813 -3.197 1.00 0.00 H new ATOM 0 HA LYS A 26 3.104 -5.314 -0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.034 -7.099 -1.447 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.105 -5.848 -0.848 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.744 -5.780 1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.793 -7.124 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.443 -8.268 1.931 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.153 -8.291 0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.873 -5.775 1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.265 -7.098 2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.044 -6.744 1.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.332 -8.268 0.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.952 -6.986 -0.206 1.00 0.00 H new ATOM 366 N CYS A 27 3.961 -3.271 0.267 1.00 0.00 N ATOM 367 CA CYS A 27 4.345 -1.929 0.793 1.00 0.00 C ATOM 368 C CYS A 27 5.761 -1.985 1.368 1.00 0.00 C ATOM 369 O CYS A 27 5.970 -2.349 2.506 1.00 0.00 O ATOM 370 CB CYS A 27 3.316 -1.637 1.888 1.00 0.00 C ATOM 371 SG CYS A 27 3.522 0.054 2.512 1.00 0.00 S ATOM 0 H CYS A 27 3.220 -3.738 0.790 1.00 0.00 H new ATOM 0 HA CYS A 27 4.349 -1.155 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.308 -1.766 1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.432 -2.350 2.705 1.00 0.00 H new ATOM 376 N SER A 28 6.738 -1.639 0.583 1.00 0.00 N ATOM 377 CA SER A 28 8.145 -1.677 1.082 1.00 0.00 C ATOM 378 C SER A 28 8.220 -1.081 2.491 1.00 0.00 C ATOM 379 O SER A 28 9.082 -1.502 3.245 1.00 0.00 O ATOM 380 CB SER A 28 8.944 -0.825 0.094 1.00 0.00 C ATOM 381 OG SER A 28 9.649 0.188 0.802 1.00 0.00 O ATOM 382 OXT SER A 28 7.417 -0.214 2.789 1.00 0.00 O ATOM 0 H SER A 28 6.628 -1.331 -0.383 1.00 0.00 H new ATOM 0 HA SER A 28 8.533 -2.694 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.644 -1.451 -0.459 1.00 0.00 H new ATOM 0 HB3 SER A 28 8.274 -0.373 -0.637 1.00 0.00 H new ATOM 0 HG SER A 28 10.162 0.733 0.169 1.00 0.00 H new TER 388 SER A 28