USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 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+ 178:sc= -0.119 (180deg=-0.128) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -167:sc= -0.0914 (180deg=-0.464) USER MOD Single : A 13 THR OG1 : rot -54:sc= 1.07 USER MOD Single : A 14 GLN : amide:sc= -4.94! C(o=-4.9!,f=-6.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 41:sc= 0.182 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 -4.606 7.079 6.177 1.00 0.00 N ATOM 2 CA ARG A 1 -4.863 5.611 6.146 1.00 0.00 C ATOM 3 C ARG A 1 -3.754 4.899 5.368 1.00 0.00 C ATOM 4 O ARG A 1 -3.813 3.709 5.131 1.00 0.00 O ATOM 5 CB ARG A 1 -6.207 5.458 5.435 1.00 0.00 C ATOM 6 CG ARG A 1 -7.216 4.799 6.377 1.00 0.00 C ATOM 7 CD ARG A 1 -7.907 3.639 5.656 1.00 0.00 C ATOM 8 NE ARG A 1 -8.508 2.814 6.740 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.480 1.512 6.661 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.336 0.888 6.588 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.595 0.835 6.656 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.382 7.557 6.678 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.709 7.264 6.670 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.547 7.442 5.204 1.00 0.00 H new ATOM 0 HA ARG A 1 -4.881 5.172 7.143 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.575 6.434 5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.087 4.855 4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.710 4.435 7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.956 5.530 6.704 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -8.670 4.001 4.967 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.195 3.060 5.068 1.00 0.00 H new ATOM 0 HE ARG A 1 -8.942 3.267 7.545 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.465 1.418 6.593 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.313 -0.130 6.526 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.489 1.324 6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.573 -0.183 6.594 1.00 0.00 H new ATOM 27 N CYS A 2 -2.738 5.620 4.973 1.00 0.00 N ATOM 28 CA CYS A 2 -1.621 4.985 4.218 1.00 0.00 C ATOM 29 C CYS A 2 -1.266 3.639 4.843 1.00 0.00 C ATOM 30 O CYS A 2 -1.366 3.452 6.039 1.00 0.00 O ATOM 31 CB CYS A 2 -0.458 5.965 4.336 1.00 0.00 C ATOM 32 SG CYS A 2 0.048 6.117 6.067 1.00 0.00 S ATOM 0 H CYS A 2 -2.634 6.621 5.141 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.878 4.790 3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.381 5.621 3.732 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.752 6.940 3.947 1.00 0.00 H new ATOM 37 N LEU A 3 -0.865 2.696 4.040 1.00 0.00 N ATOM 38 CA LEU A 3 -0.518 1.355 4.587 1.00 0.00 C ATOM 39 C LEU A 3 0.963 1.297 4.965 1.00 0.00 C ATOM 40 O LEU A 3 1.820 1.621 4.167 1.00 0.00 O ATOM 41 CB LEU A 3 -0.816 0.372 3.451 1.00 0.00 C ATOM 42 CG LEU A 3 -2.326 0.292 3.223 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.609 -0.548 1.977 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.994 -0.360 4.436 1.00 0.00 C ATOM 0 H LEU A 3 -0.762 2.794 3.030 1.00 0.00 H new ATOM 0 HA LEU A 3 -1.084 1.124 5.489 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.317 0.695 2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.423 -0.614 3.698 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.724 1.297 3.085 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.685 -0.606 1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.135 -0.086 1.111 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.209 -1.552 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.070 -0.416 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.595 -1.365 4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.793 0.236 5.326 1.00 0.00 H new ATOM 56 N PRO A 4 1.216 0.874 6.173 1.00 0.00 N ATOM 57 CA PRO A 4 2.610 0.756 6.655 1.00 0.00 C ATOM 58 C PRO A 4 3.272 -0.462 6.010 1.00 0.00 C ATOM 59 O PRO A 4 2.648 -1.487 5.822 1.00 0.00 O ATOM 60 CB PRO A 4 2.457 0.563 8.160 1.00 0.00 C ATOM 61 CG PRO A 4 1.090 -0.021 8.339 1.00 0.00 C ATOM 62 CD PRO A 4 0.242 0.470 7.193 1.00 0.00 C ATOM 0 HA PRO A 4 3.232 1.617 6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.225 -0.103 8.553 1.00 0.00 H new ATOM 0 HB3 PRO A 4 2.554 1.510 8.691 1.00 0.00 H new ATOM 0 HG2 PRO A 4 1.135 -1.110 8.346 1.00 0.00 H new ATOM 0 HG3 PRO A 4 0.662 0.286 9.293 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.420 -0.313 6.823 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.389 1.306 7.494 1.00 0.00 H new ATOM 70 N SER A 5 4.522 -0.355 5.656 1.00 0.00 N ATOM 71 CA SER A 5 5.216 -1.506 5.009 1.00 0.00 C ATOM 72 C SER A 5 4.811 -2.827 5.672 1.00 0.00 C ATOM 73 O SER A 5 4.338 -2.853 6.791 1.00 0.00 O ATOM 74 CB SER A 5 6.706 -1.236 5.215 1.00 0.00 C ATOM 75 OG SER A 5 7.008 -1.297 6.604 1.00 0.00 O ATOM 0 H SER A 5 5.094 0.479 5.786 1.00 0.00 H new ATOM 0 HA SER A 5 4.957 -1.597 3.954 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.299 -1.970 4.670 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.968 -0.256 4.817 1.00 0.00 H new ATOM 0 HG SER A 5 7.963 -1.126 6.739 1.00 0.00 H new ATOM 81 N GLY A 6 4.999 -3.923 4.988 1.00 0.00 N ATOM 82 CA GLY A 6 4.631 -5.244 5.574 1.00 0.00 C ATOM 83 C GLY A 6 3.186 -5.599 5.215 1.00 0.00 C ATOM 84 O GLY A 6 2.593 -6.482 5.802 1.00 0.00 O ATOM 0 H GLY A 6 5.392 -3.961 4.048 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.305 -6.015 5.202 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.747 -5.214 6.657 1.00 0.00 H new ATOM 88 N LYS A 7 2.615 -4.928 4.253 1.00 0.00 N ATOM 89 CA LYS A 7 1.211 -5.243 3.858 1.00 0.00 C ATOM 90 C LYS A 7 1.150 -5.553 2.362 1.00 0.00 C ATOM 91 O LYS A 7 2.057 -5.249 1.622 1.00 0.00 O ATOM 92 CB LYS A 7 0.409 -3.982 4.174 1.00 0.00 C ATOM 93 CG LYS A 7 -0.912 -4.366 4.842 1.00 0.00 C ATOM 94 CD LYS A 7 -1.089 -3.559 6.132 1.00 0.00 C ATOM 95 CE LYS A 7 -2.377 -3.996 6.835 1.00 0.00 C ATOM 96 NZ LYS A 7 -3.333 -2.874 6.618 1.00 0.00 N ATOM 0 H LYS A 7 3.058 -4.177 3.724 1.00 0.00 H new ATOM 0 HA LYS A 7 0.819 -6.112 4.386 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.984 -3.329 4.831 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.216 -3.423 3.258 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.743 -4.174 4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.922 -5.433 5.064 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.233 -3.712 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.130 -2.494 5.904 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.759 -4.927 6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.207 -4.170 7.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.154 -2.992 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.862 -1.971 6.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.651 -2.875 5.628 1.00 0.00 H new ATOM 110 N ALA A 8 0.092 -6.162 1.911 1.00 0.00 N ATOM 111 CA ALA A 8 -0.019 -6.484 0.458 1.00 0.00 C ATOM 112 C ALA A 8 -0.755 -5.367 -0.287 1.00 0.00 C ATOM 113 O ALA A 8 -1.964 -5.378 -0.397 1.00 0.00 O ATOM 114 CB ALA A 8 -0.815 -7.788 0.396 1.00 0.00 C ATOM 0 H ALA A 8 -0.702 -6.452 2.482 1.00 0.00 H new ATOM 0 HA ALA A 8 0.959 -6.582 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.938 -8.090 -0.644 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.280 -8.567 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.795 -7.638 0.849 1.00 0.00 H new ATOM 120 N CYS A 9 -0.041 -4.407 -0.808 1.00 0.00 N ATOM 121 CA CYS A 9 -0.719 -3.307 -1.552 1.00 0.00 C ATOM 122 C CYS A 9 -1.028 -3.762 -2.981 1.00 0.00 C ATOM 123 O CYS A 9 -0.227 -3.614 -3.882 1.00 0.00 O ATOM 124 CB CYS A 9 0.271 -2.141 -1.545 1.00 0.00 C ATOM 125 SG CYS A 9 1.816 -2.640 -2.344 1.00 0.00 S ATOM 0 H CYS A 9 0.975 -4.336 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.668 -3.020 -1.099 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.158 -1.285 -2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.467 -1.825 -0.520 1.00 0.00 H new ATOM 130 N ALA A 10 -2.189 -4.323 -3.192 1.00 0.00 N ATOM 131 CA ALA A 10 -2.556 -4.798 -4.556 1.00 0.00 C ATOM 132 C ALA A 10 -3.860 -4.139 -5.006 1.00 0.00 C ATOM 133 O ALA A 10 -4.895 -4.769 -5.084 1.00 0.00 O ATOM 134 CB ALA A 10 -2.742 -6.309 -4.415 1.00 0.00 C ATOM 0 H ALA A 10 -2.900 -4.473 -2.476 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.798 -4.550 -5.299 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.015 -6.734 -5.381 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.811 -6.760 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.533 -6.512 -3.693 1.00 0.00 H new ATOM 140 N GLY A 11 -3.814 -2.871 -5.298 1.00 0.00 N ATOM 141 CA GLY A 11 -5.044 -2.162 -5.741 1.00 0.00 C ATOM 142 C GLY A 11 -4.730 -0.677 -5.904 1.00 0.00 C ATOM 143 O GLY A 11 -5.236 0.154 -5.180 1.00 0.00 O ATOM 0 H GLY A 11 -2.975 -2.293 -5.249 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.399 -2.577 -6.684 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.842 -2.300 -5.011 1.00 0.00 H new ATOM 147 N VAL A 12 -3.888 -0.345 -6.845 1.00 0.00 N ATOM 148 CA VAL A 12 -3.525 1.087 -7.062 1.00 0.00 C ATOM 149 C VAL A 12 -4.757 1.979 -6.892 1.00 0.00 C ATOM 150 O VAL A 12 -4.658 3.125 -6.501 1.00 0.00 O ATOM 151 CB VAL A 12 -3.006 1.151 -8.499 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.741 2.607 -8.883 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.703 0.353 -8.601 1.00 0.00 C ATOM 0 H VAL A 12 -3.434 -1.006 -7.476 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.782 1.438 -6.346 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.750 0.728 -9.174 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.371 2.652 -9.907 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.666 3.178 -8.806 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.996 3.031 -8.210 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.329 0.396 -9.624 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.961 0.779 -7.926 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.890 -0.685 -8.326 1.00 0.00 H new ATOM 163 N THR A 13 -5.920 1.457 -7.171 1.00 0.00 N ATOM 164 CA THR A 13 -7.160 2.270 -7.012 1.00 0.00 C ATOM 165 C THR A 13 -7.707 2.100 -5.593 1.00 0.00 C ATOM 166 O THR A 13 -8.902 2.026 -5.380 1.00 0.00 O ATOM 167 CB THR A 13 -8.143 1.707 -8.040 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.387 2.382 -7.921 1.00 0.00 O ATOM 169 CG2 THR A 13 -8.347 0.212 -7.790 1.00 0.00 C ATOM 0 H THR A 13 -6.066 0.503 -7.502 1.00 0.00 H new ATOM 0 HA THR A 13 -6.985 3.335 -7.167 1.00 0.00 H new ATOM 0 HB THR A 13 -7.743 1.853 -9.043 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.698 2.334 -6.993 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.048 -0.187 -8.523 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.392 -0.306 -7.881 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.747 0.062 -6.787 1.00 0.00 H new ATOM 177 N GLN A 14 -6.838 2.037 -4.621 1.00 0.00 N ATOM 178 CA GLN A 14 -7.296 1.870 -3.212 1.00 0.00 C ATOM 179 C GLN A 14 -7.585 3.235 -2.591 1.00 0.00 C ATOM 180 O GLN A 14 -7.463 4.259 -3.232 1.00 0.00 O ATOM 181 CB GLN A 14 -6.131 1.180 -2.495 1.00 0.00 C ATOM 182 CG GLN A 14 -4.926 2.121 -2.447 1.00 0.00 C ATOM 183 CD GLN A 14 -3.759 1.424 -1.743 1.00 0.00 C ATOM 184 OE1 GLN A 14 -3.929 0.846 -0.688 1.00 0.00 O ATOM 185 NE2 GLN A 14 -2.572 1.457 -2.285 1.00 0.00 N ATOM 0 H GLN A 14 -5.827 2.094 -4.743 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.215 1.289 -3.138 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.427 0.901 -1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.865 0.259 -3.015 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.635 2.408 -3.458 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.188 3.037 -1.918 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.429 1.942 -3.171 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.787 0.998 -1.823 1.00 0.00 H new ATOM 194 N LYS A 15 -7.968 3.255 -1.349 1.00 0.00 N ATOM 195 CA LYS A 15 -8.268 4.553 -0.684 1.00 0.00 C ATOM 196 C LYS A 15 -6.970 5.322 -0.444 1.00 0.00 C ATOM 197 O LYS A 15 -6.887 6.511 -0.672 1.00 0.00 O ATOM 198 CB LYS A 15 -8.929 4.177 0.644 1.00 0.00 C ATOM 199 CG LYS A 15 -10.191 3.355 0.373 1.00 0.00 C ATOM 200 CD LYS A 15 -11.411 4.092 0.928 1.00 0.00 C ATOM 201 CE LYS A 15 -12.678 3.299 0.606 1.00 0.00 C ATOM 202 NZ LYS A 15 -13.536 3.438 1.816 1.00 0.00 N ATOM 0 H LYS A 15 -8.087 2.429 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.913 5.193 -1.286 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.234 3.604 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.182 5.077 1.204 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.308 3.192 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.104 2.373 0.837 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.313 4.218 2.006 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -11.474 5.090 0.494 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -13.177 3.694 -0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.448 2.253 0.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.426 2.920 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.038 3.048 2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.744 4.444 1.981 1.00 0.00 H new ATOM 216 N ILE A 16 -5.956 4.643 0.011 1.00 0.00 N ATOM 217 CA ILE A 16 -4.653 5.326 0.263 1.00 0.00 C ATOM 218 C ILE A 16 -3.486 4.428 -0.160 1.00 0.00 C ATOM 219 O ILE A 16 -3.504 3.235 0.066 1.00 0.00 O ATOM 220 CB ILE A 16 -4.614 5.578 1.771 1.00 0.00 C ATOM 221 CG1 ILE A 16 -5.904 6.278 2.208 1.00 0.00 C ATOM 222 CG2 ILE A 16 -3.418 6.470 2.102 1.00 0.00 C ATOM 223 CD1 ILE A 16 -5.933 7.702 1.650 1.00 0.00 C ATOM 0 H ILE A 16 -5.971 3.645 0.220 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.563 6.251 -0.306 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.521 4.627 2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.770 5.720 1.852 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -5.965 6.302 3.296 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -3.386 6.652 3.176 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.498 5.975 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.516 7.419 1.576 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.852 8.197 1.963 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.075 8.258 2.027 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.892 7.667 0.561 1.00 0.00 H new ATOM 235 N PRO A 17 -2.507 5.044 -0.763 1.00 0.00 N ATOM 236 CA PRO A 17 -1.308 4.306 -1.233 1.00 0.00 C ATOM 237 C PRO A 17 -0.403 3.924 -0.060 1.00 0.00 C ATOM 238 O PRO A 17 -0.716 4.155 1.094 1.00 0.00 O ATOM 239 CB PRO A 17 -0.609 5.306 -2.149 1.00 0.00 C ATOM 240 CG PRO A 17 -1.060 6.652 -1.676 1.00 0.00 C ATOM 241 CD PRO A 17 -2.426 6.477 -1.065 1.00 0.00 C ATOM 0 HA PRO A 17 -1.559 3.371 -1.733 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.475 5.209 -2.084 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.882 5.143 -3.192 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -0.361 7.056 -0.944 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -1.098 7.358 -2.505 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.539 7.080 -0.164 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.213 6.783 -1.755 1.00 0.00 H new ATOM 249 N CYS A 18 0.718 3.336 -0.357 1.00 0.00 N ATOM 250 CA CYS A 18 1.663 2.926 0.720 1.00 0.00 C ATOM 251 C CYS A 18 2.242 4.157 1.418 1.00 0.00 C ATOM 252 O CYS A 18 2.870 4.996 0.801 1.00 0.00 O ATOM 253 CB CYS A 18 2.772 2.153 0.000 1.00 0.00 C ATOM 254 SG CYS A 18 3.686 1.133 1.187 1.00 0.00 S ATOM 0 H CYS A 18 1.025 3.119 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 18 1.174 2.326 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.341 1.523 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.451 2.849 -0.493 1.00 0.00 H new ATOM 259 N CYS A 19 2.055 4.254 2.707 1.00 0.00 N ATOM 260 CA CYS A 19 2.616 5.411 3.467 1.00 0.00 C ATOM 261 C CYS A 19 4.034 5.622 2.980 1.00 0.00 C ATOM 262 O CYS A 19 4.538 6.723 2.896 1.00 0.00 O ATOM 263 CB CYS A 19 2.596 4.971 4.932 1.00 0.00 C ATOM 264 SG CYS A 19 2.054 6.347 5.972 1.00 0.00 S ATOM 0 H CYS A 19 1.536 3.580 3.269 1.00 0.00 H new ATOM 0 HA CYS A 19 2.063 6.342 3.339 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.925 4.121 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.589 4.641 5.237 1.00 0.00 H new ATOM 269 N GLY A 20 4.647 4.546 2.599 1.00 0.00 N ATOM 270 CA GLY A 20 6.015 4.617 2.036 1.00 0.00 C ATOM 271 C GLY A 20 5.858 4.475 0.529 1.00 0.00 C ATOM 272 O GLY A 20 5.359 5.363 -0.135 1.00 0.00 O ATOM 0 H GLY A 20 4.253 3.607 2.654 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.493 5.563 2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.644 3.823 2.439 1.00 0.00 H new ATOM 276 N SER A 21 6.228 3.357 -0.017 1.00 0.00 N ATOM 277 CA SER A 21 6.036 3.164 -1.476 1.00 0.00 C ATOM 278 C SER A 21 5.634 1.714 -1.757 1.00 0.00 C ATOM 279 O SER A 21 6.328 0.794 -1.386 1.00 0.00 O ATOM 280 CB SER A 21 7.383 3.499 -2.115 1.00 0.00 C ATOM 281 OG SER A 21 8.421 2.858 -1.386 1.00 0.00 O ATOM 0 H SER A 21 6.652 2.573 0.479 1.00 0.00 H new ATOM 0 HA SER A 21 5.245 3.796 -1.879 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.397 3.171 -3.154 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.538 4.578 -2.119 1.00 0.00 H new ATOM 0 HG SER A 21 8.140 1.950 -1.146 1.00 0.00 H new ATOM 287 N CYS A 22 4.521 1.502 -2.405 1.00 0.00 N ATOM 288 CA CYS A 22 4.085 0.101 -2.688 1.00 0.00 C ATOM 289 C CYS A 22 4.869 -0.477 -3.866 1.00 0.00 C ATOM 290 O CYS A 22 4.792 0.009 -4.977 1.00 0.00 O ATOM 291 CB CYS A 22 2.595 0.208 -3.035 1.00 0.00 C ATOM 292 SG CYS A 22 2.039 -1.313 -3.851 1.00 0.00 S ATOM 0 H CYS A 22 3.897 2.232 -2.750 1.00 0.00 H new ATOM 0 HA CYS A 22 4.260 -0.560 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.013 0.378 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.426 1.064 -3.688 1.00 0.00 H new ATOM 297 N VAL A 23 5.614 -1.523 -3.631 1.00 0.00 N ATOM 298 CA VAL A 23 6.393 -2.146 -4.738 1.00 0.00 C ATOM 299 C VAL A 23 6.236 -3.663 -4.685 1.00 0.00 C ATOM 300 O VAL A 23 6.194 -4.263 -3.632 1.00 0.00 O ATOM 301 CB VAL A 23 7.859 -1.762 -4.518 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.546 -1.594 -5.874 1.00 0.00 C ATOM 303 CG2 VAL A 23 7.964 -0.448 -3.733 1.00 0.00 C ATOM 0 H VAL A 23 5.717 -1.972 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 23 6.043 -1.802 -5.711 1.00 0.00 H new ATOM 0 HB VAL A 23 8.345 -2.552 -3.945 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.590 -1.321 -5.722 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.494 -2.532 -6.427 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.045 -0.810 -6.441 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.014 -0.194 -3.588 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.471 0.349 -4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.481 -0.564 -2.763 1.00 0.00 H new ATOM 313 N ARG A 24 6.152 -4.278 -5.823 1.00 0.00 N ATOM 314 CA ARG A 24 5.986 -5.757 -5.878 1.00 0.00 C ATOM 315 C ARG A 24 4.723 -6.172 -5.135 1.00 0.00 C ATOM 316 O ARG A 24 4.660 -7.202 -4.493 1.00 0.00 O ATOM 317 CB ARG A 24 7.237 -6.338 -5.216 1.00 0.00 C ATOM 318 CG ARG A 24 7.277 -7.851 -5.437 1.00 0.00 C ATOM 319 CD ARG A 24 7.296 -8.149 -6.937 1.00 0.00 C ATOM 320 NE ARG A 24 5.910 -8.588 -7.259 1.00 0.00 N ATOM 321 CZ ARG A 24 5.619 -9.001 -8.463 1.00 0.00 C ATOM 322 NH1 ARG A 24 6.027 -10.173 -8.867 1.00 0.00 N ATOM 323 NH2 ARG A 24 4.920 -8.243 -9.260 1.00 0.00 N ATOM 0 H ARG A 24 6.191 -3.817 -6.732 1.00 0.00 H new ATOM 0 HA ARG A 24 5.879 -6.121 -6.900 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.131 -5.875 -5.634 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.233 -6.116 -4.149 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.161 -8.275 -4.960 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.409 -8.320 -4.974 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.574 -7.265 -7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.022 -8.926 -7.176 1.00 0.00 H new ATOM 0 HE ARG A 24 5.188 -8.566 -6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.573 -10.766 -8.242 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.800 -10.496 -9.808 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.601 -7.328 -8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.692 -8.565 -10.201 1.00 0.00 H new ATOM 337 N GLY A 25 3.720 -5.362 -5.233 1.00 0.00 N ATOM 338 CA GLY A 25 2.430 -5.662 -4.558 1.00 0.00 C ATOM 339 C GLY A 25 2.683 -5.767 -3.065 1.00 0.00 C ATOM 340 O GLY A 25 1.999 -6.470 -2.350 1.00 0.00 O ATOM 0 H GLY A 25 3.734 -4.489 -5.760 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.702 -4.877 -4.765 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.011 -6.594 -4.938 1.00 0.00 H new ATOM 344 N LYS A 26 3.677 -5.075 -2.593 1.00 0.00 N ATOM 345 CA LYS A 26 3.990 -5.138 -1.149 1.00 0.00 C ATOM 346 C LYS A 26 4.383 -3.758 -0.613 1.00 0.00 C ATOM 347 O LYS A 26 5.380 -3.187 -1.008 1.00 0.00 O ATOM 348 CB LYS A 26 5.166 -6.109 -1.047 1.00 0.00 C ATOM 349 CG LYS A 26 5.233 -6.690 0.367 1.00 0.00 C ATOM 350 CD LYS A 26 6.671 -7.117 0.671 1.00 0.00 C ATOM 351 CE LYS A 26 6.879 -7.180 2.185 1.00 0.00 C ATOM 352 NZ LYS A 26 8.357 -7.172 2.372 1.00 0.00 N ATOM 0 H LYS A 26 4.284 -4.470 -3.146 1.00 0.00 H new ATOM 0 HA LYS A 26 3.133 -5.463 -0.560 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.052 -6.912 -1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.097 -5.594 -1.284 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.900 -5.948 1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.562 -7.544 0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.874 -8.091 0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.372 -6.411 0.227 1.00 0.00 H new ATOM 0 HE2 LYS A 26 6.414 -6.329 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.433 -8.080 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.579 -7.213 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.772 -7.997 1.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.754 -6.300 1.966 1.00 0.00 H new ATOM 366 N CYS A 27 3.609 -3.223 0.291 1.00 0.00 N ATOM 367 CA CYS A 27 3.934 -1.889 0.864 1.00 0.00 C ATOM 368 C CYS A 27 5.369 -1.906 1.399 1.00 0.00 C ATOM 369 O CYS A 27 5.680 -2.603 2.343 1.00 0.00 O ATOM 370 CB CYS A 27 2.933 -1.715 2.010 1.00 0.00 C ATOM 371 SG CYS A 27 2.265 -0.027 2.032 1.00 0.00 S ATOM 0 H CYS A 27 2.762 -3.656 0.658 1.00 0.00 H new ATOM 0 HA CYS A 27 3.868 -1.079 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.119 -2.432 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.421 -1.930 2.961 1.00 0.00 H new ATOM 376 N SER A 28 6.248 -1.157 0.798 1.00 0.00 N ATOM 377 CA SER A 28 7.663 -1.139 1.270 1.00 0.00 C ATOM 378 C SER A 28 7.994 0.217 1.900 1.00 0.00 C ATOM 379 O SER A 28 9.163 0.566 1.925 1.00 0.00 O ATOM 380 CB SER A 28 8.501 -1.365 0.013 1.00 0.00 C ATOM 381 OG SER A 28 8.988 -2.700 0.008 1.00 0.00 O ATOM 382 OXT SER A 28 7.074 0.882 2.346 1.00 0.00 O ATOM 0 H SER A 28 6.050 -0.555 -0.001 1.00 0.00 H new ATOM 0 HA SER A 28 7.855 -1.896 2.030 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.899 -1.182 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.333 -0.662 -0.015 1.00 0.00 H new ATOM 0 HG SER A 28 9.525 -2.849 -0.798 1.00 0.00 H new TER 388 SER A 28