USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 HIS : no HD1:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 1 HIS N :NH3+ -122:sc= 0.0178 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -177:sc= 1.17 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= 1.03 (180deg=0.61) USER MOD Single : A 13 GLN : amide:sc= -1.6 K(o=-1.6,f=-6!) USER MOD Single : A 20 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.0026) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.17 X(o=-0.17,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 10.022 -1.728 -9.747 1.00 0.00 N ATOM 2 CA HIS A 1 9.111 -2.085 -8.658 1.00 0.00 C ATOM 3 C HIS A 1 9.512 -3.430 -8.096 1.00 0.00 C ATOM 4 O HIS A 1 9.919 -4.318 -8.840 1.00 0.00 O ATOM 5 CB HIS A 1 7.645 -2.154 -9.138 1.00 0.00 C ATOM 6 CG HIS A 1 7.083 -0.875 -9.691 1.00 0.00 C ATOM 7 ND1 HIS A 1 6.643 -0.733 -10.989 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.856 0.322 -9.089 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.175 0.505 -11.142 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.281 1.196 -10.013 1.00 0.00 N ATOM 0 H1 HIS A 1 10.483 -0.821 -9.531 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.746 -2.468 -9.851 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.486 -1.642 -10.634 1.00 0.00 H new ATOM 0 HA HIS A 1 9.180 -1.312 -7.893 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.568 -2.925 -9.904 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.022 -2.472 -8.302 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.084 0.559 -8.060 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.764 0.895 -12.062 1.00 0.00 H new ATOM 0 HE2 HIS A 1 6.001 2.164 -9.854 1.00 0.00 H new ATOM 20 N GLY A 2 9.411 -3.570 -6.803 1.00 0.00 N ATOM 21 CA GLY A 2 9.726 -4.805 -6.137 1.00 0.00 C ATOM 22 C GLY A 2 8.759 -4.988 -5.015 1.00 0.00 C ATOM 23 O GLY A 2 9.125 -4.946 -3.828 1.00 0.00 O ATOM 0 H GLY A 2 9.106 -2.825 -6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.662 -5.640 -6.834 1.00 0.00 H new ATOM 0 HA3 GLY A 2 10.748 -4.783 -5.759 1.00 0.00 H new ATOM 27 N GLU A 3 7.525 -5.135 -5.379 1.00 0.00 N ATOM 28 CA GLU A 3 6.454 -5.171 -4.429 1.00 0.00 C ATOM 29 C GLU A 3 6.098 -6.603 -4.094 1.00 0.00 C ATOM 30 O GLU A 3 6.386 -7.527 -4.868 1.00 0.00 O ATOM 31 CB GLU A 3 5.246 -4.436 -5.001 1.00 0.00 C ATOM 32 CG GLU A 3 5.583 -3.060 -5.578 1.00 0.00 C ATOM 33 CD GLU A 3 6.201 -2.111 -4.581 1.00 0.00 C ATOM 34 OE1 GLU A 3 7.449 -2.083 -4.434 1.00 0.00 O ATOM 35 OE2 GLU A 3 5.466 -1.338 -3.964 1.00 0.00 O ATOM 0 H GLU A 3 7.228 -5.234 -6.350 1.00 0.00 H new ATOM 0 HA GLU A 3 6.768 -4.677 -3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.795 -5.048 -5.782 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.498 -4.319 -4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.268 -3.187 -6.416 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.673 -2.611 -5.975 1.00 0.00 H new ATOM 42 N GLY A 4 5.483 -6.787 -2.961 1.00 0.00 N ATOM 43 CA GLY A 4 5.125 -8.097 -2.532 1.00 0.00 C ATOM 44 C GLY A 4 3.657 -8.361 -2.704 1.00 0.00 C ATOM 45 O GLY A 4 3.115 -8.223 -3.810 1.00 0.00 O ATOM 0 H GLY A 4 5.221 -6.039 -2.319 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.695 -8.833 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.396 -8.222 -1.484 1.00 0.00 H new ATOM 49 N THR A 5 3.006 -8.705 -1.623 1.00 0.00 N ATOM 50 CA THR A 5 1.607 -9.030 -1.647 1.00 0.00 C ATOM 51 C THR A 5 0.751 -7.794 -1.807 1.00 0.00 C ATOM 52 O THR A 5 -0.019 -7.684 -2.767 1.00 0.00 O ATOM 53 CB THR A 5 1.208 -9.794 -0.371 1.00 0.00 C ATOM 54 OG1 THR A 5 1.901 -11.052 -0.348 1.00 0.00 O ATOM 55 CG2 THR A 5 -0.302 -10.026 -0.288 1.00 0.00 C ATOM 0 H THR A 5 3.434 -8.767 -0.699 1.00 0.00 H new ATOM 0 HA THR A 5 1.433 -9.670 -2.512 1.00 0.00 H new ATOM 0 HB THR A 5 1.487 -9.189 0.492 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.655 -11.546 0.462 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.537 -10.568 0.628 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.818 -9.066 -0.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.628 -10.610 -1.149 1.00 0.00 H new ATOM 63 N PHE A 6 0.894 -6.869 -0.909 1.00 0.00 N ATOM 64 CA PHE A 6 0.065 -5.734 -0.935 1.00 0.00 C ATOM 65 C PHE A 6 0.898 -4.533 -0.627 1.00 0.00 C ATOM 66 O PHE A 6 1.600 -4.494 0.379 1.00 0.00 O ATOM 67 CB PHE A 6 -1.065 -5.900 0.074 1.00 0.00 C ATOM 68 CG PHE A 6 -2.258 -5.046 -0.203 1.00 0.00 C ATOM 69 CD1 PHE A 6 -3.165 -5.427 -1.166 1.00 0.00 C ATOM 70 CD2 PHE A 6 -2.491 -3.891 0.503 1.00 0.00 C ATOM 71 CE1 PHE A 6 -4.284 -4.673 -1.424 1.00 0.00 C ATOM 72 CE2 PHE A 6 -3.610 -3.126 0.251 1.00 0.00 C ATOM 73 CZ PHE A 6 -4.507 -3.519 -0.715 1.00 0.00 C ATOM 0 H PHE A 6 1.580 -6.890 -0.155 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.386 -5.609 -1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.375 -6.945 0.088 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.687 -5.666 1.069 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.994 -6.333 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.790 -3.579 1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.986 -4.987 -2.182 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.782 -2.219 0.812 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.384 -2.921 -0.915 1.00 0.00 H new ATOM 83 N THR A 7 0.876 -3.603 -1.509 1.00 0.00 N ATOM 84 CA THR A 7 1.630 -2.403 -1.357 1.00 0.00 C ATOM 85 C THR A 7 0.682 -1.203 -1.379 1.00 0.00 C ATOM 86 O THR A 7 1.071 -0.063 -1.136 1.00 0.00 O ATOM 87 CB THR A 7 2.679 -2.311 -2.489 1.00 0.00 C ATOM 88 OG1 THR A 7 3.547 -1.203 -2.287 1.00 0.00 O ATOM 89 CG2 THR A 7 2.010 -2.204 -3.859 1.00 0.00 C ATOM 0 H THR A 7 0.329 -3.649 -2.369 1.00 0.00 H new ATOM 0 HA THR A 7 2.156 -2.405 -0.402 1.00 0.00 H new ATOM 0 HB THR A 7 3.267 -3.229 -2.463 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.174 -1.138 -3.037 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.775 -2.141 -4.633 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.391 -3.084 -4.031 1.00 0.00 H new ATOM 0 HG23 THR A 7 1.387 -1.310 -3.891 1.00 0.00 H new ATOM 97 N SER A 8 -0.575 -1.493 -1.604 1.00 0.00 N ATOM 98 CA SER A 8 -1.603 -0.487 -1.715 1.00 0.00 C ATOM 99 C SER A 8 -2.183 -0.138 -0.326 1.00 0.00 C ATOM 100 O SER A 8 -3.244 0.483 -0.218 1.00 0.00 O ATOM 101 CB SER A 8 -2.695 -1.030 -2.633 1.00 0.00 C ATOM 102 OG SER A 8 -2.123 -1.548 -3.836 1.00 0.00 O ATOM 0 H SER A 8 -0.918 -2.447 -1.717 1.00 0.00 H new ATOM 0 HA SER A 8 -1.184 0.430 -2.130 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.253 -1.814 -2.121 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.405 -0.238 -2.872 1.00 0.00 H new ATOM 0 HG SER A 8 -2.835 -1.894 -4.414 1.00 0.00 H new ATOM 108 N ASP A 9 -1.458 -0.521 0.711 1.00 0.00 N ATOM 109 CA ASP A 9 -1.857 -0.316 2.104 1.00 0.00 C ATOM 110 C ASP A 9 -2.016 1.130 2.425 1.00 0.00 C ATOM 111 O ASP A 9 -1.129 1.930 2.143 1.00 0.00 O ATOM 112 CB ASP A 9 -0.829 -0.881 3.035 1.00 0.00 C ATOM 113 CG ASP A 9 -0.749 -2.370 2.994 1.00 0.00 C ATOM 114 OD1 ASP A 9 -1.524 -3.037 3.718 1.00 0.00 O ATOM 115 OD2 ASP A 9 0.080 -2.899 2.244 1.00 0.00 O ATOM 0 H ASP A 9 -0.559 -0.992 0.613 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.813 -0.824 2.233 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.146 -0.465 2.783 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.058 -0.564 4.053 1.00 0.00 H new ATOM 120 N CYS A 10 -3.094 1.442 3.092 1.00 0.00 N ATOM 121 CA CYS A 10 -3.472 2.797 3.422 1.00 0.00 C ATOM 122 C CYS A 10 -2.398 3.487 4.271 1.00 0.00 C ATOM 123 O CYS A 10 -2.101 4.678 4.088 1.00 0.00 O ATOM 124 CB CYS A 10 -4.805 2.787 4.157 1.00 0.00 C ATOM 125 SG CYS A 10 -5.591 4.403 4.220 1.00 0.00 S ATOM 0 H CYS A 10 -3.755 0.744 3.432 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.571 3.363 2.496 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.477 2.082 3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.649 2.426 5.174 1.00 0.00 H new ATOM 130 N SER A 11 -1.778 2.717 5.151 1.00 0.00 N ATOM 131 CA SER A 11 -0.734 3.217 6.018 1.00 0.00 C ATOM 132 C SER A 11 0.479 3.687 5.202 1.00 0.00 C ATOM 133 O SER A 11 1.115 4.669 5.537 1.00 0.00 O ATOM 134 CB SER A 11 -0.342 2.128 7.014 1.00 0.00 C ATOM 135 OG SER A 11 -1.504 1.656 7.705 1.00 0.00 O ATOM 0 H SER A 11 -1.988 1.727 5.281 1.00 0.00 H new ATOM 0 HA SER A 11 -1.107 4.081 6.567 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.141 1.302 6.491 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.382 2.520 7.728 1.00 0.00 H new ATOM 0 HG SER A 11 -1.245 0.957 8.341 1.00 0.00 H new ATOM 141 N LYS A 12 0.739 3.016 4.098 1.00 0.00 N ATOM 142 CA LYS A 12 1.855 3.356 3.234 1.00 0.00 C ATOM 143 C LYS A 12 1.504 4.586 2.446 1.00 0.00 C ATOM 144 O LYS A 12 2.317 5.477 2.283 1.00 0.00 O ATOM 145 CB LYS A 12 2.146 2.197 2.296 1.00 0.00 C ATOM 146 CG LYS A 12 2.440 0.926 3.041 1.00 0.00 C ATOM 147 CD LYS A 12 2.617 -0.249 2.120 1.00 0.00 C ATOM 148 CE LYS A 12 2.832 -1.492 2.944 1.00 0.00 C ATOM 149 NZ LYS A 12 2.860 -2.738 2.146 1.00 0.00 N ATOM 0 H LYS A 12 0.186 2.222 3.774 1.00 0.00 H new ATOM 0 HA LYS A 12 2.744 3.552 3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.292 2.041 1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.996 2.449 1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.344 1.057 3.636 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.627 0.720 3.737 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.738 -0.365 1.486 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.468 -0.084 1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.772 -1.398 3.488 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.039 -1.565 3.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.257 -3.509 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.893 -2.986 1.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.450 -2.596 1.301 1.00 0.00 H new ATOM 163 N GLN A 13 0.258 4.644 2.009 1.00 0.00 N ATOM 164 CA GLN A 13 -0.247 5.773 1.227 1.00 0.00 C ATOM 165 C GLN A 13 -0.089 7.077 1.999 1.00 0.00 C ATOM 166 O GLN A 13 0.358 8.086 1.450 1.00 0.00 O ATOM 167 CB GLN A 13 -1.720 5.575 0.853 1.00 0.00 C ATOM 168 CG GLN A 13 -2.063 4.174 0.363 1.00 0.00 C ATOM 169 CD GLN A 13 -1.274 3.688 -0.845 1.00 0.00 C ATOM 170 OE1 GLN A 13 -0.145 4.090 -1.101 1.00 0.00 O ATOM 171 NE2 GLN A 13 -1.842 2.778 -1.553 1.00 0.00 N ATOM 0 H GLN A 13 -0.435 3.916 2.182 1.00 0.00 H new ATOM 0 HA GLN A 13 0.342 5.825 0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.337 5.804 1.722 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.985 6.293 0.077 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.906 3.473 1.183 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.124 4.144 0.117 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.783 2.462 -1.318 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.352 2.372 -2.350 1.00 0.00 H new ATOM 180 N CYS A 14 -0.432 7.059 3.265 1.00 0.00 N ATOM 181 CA CYS A 14 -0.285 8.245 4.087 1.00 0.00 C ATOM 182 C CYS A 14 1.155 8.479 4.515 1.00 0.00 C ATOM 183 O CYS A 14 1.572 9.631 4.677 1.00 0.00 O ATOM 184 CB CYS A 14 -1.257 8.255 5.265 1.00 0.00 C ATOM 185 SG CYS A 14 -3.000 8.459 4.753 1.00 0.00 S ATOM 0 H CYS A 14 -0.812 6.245 3.749 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.555 9.094 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.154 7.323 5.821 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.987 9.063 5.945 1.00 0.00 H new ATOM 190 N GLU A 15 1.925 7.404 4.641 1.00 0.00 N ATOM 191 CA GLU A 15 3.332 7.500 4.997 1.00 0.00 C ATOM 192 C GLU A 15 4.136 8.118 3.850 1.00 0.00 C ATOM 193 O GLU A 15 5.082 8.881 4.069 1.00 0.00 O ATOM 194 CB GLU A 15 3.863 6.109 5.336 1.00 0.00 C ATOM 195 CG GLU A 15 5.341 6.049 5.612 1.00 0.00 C ATOM 196 CD GLU A 15 5.791 4.685 6.006 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.070 3.860 5.124 1.00 0.00 O ATOM 198 OE2 GLU A 15 5.893 4.406 7.221 1.00 0.00 O ATOM 0 H GLU A 15 1.593 6.450 4.500 1.00 0.00 H new ATOM 0 HA GLU A 15 3.439 8.147 5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.329 5.734 6.209 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.634 5.436 4.509 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.887 6.366 4.723 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.588 6.754 6.406 1.00 0.00 H new ATOM 205 N GLU A 16 3.738 7.814 2.639 1.00 0.00 N ATOM 206 CA GLU A 16 4.356 8.389 1.463 1.00 0.00 C ATOM 207 C GLU A 16 3.796 9.777 1.221 1.00 0.00 C ATOM 208 O GLU A 16 4.423 10.622 0.584 1.00 0.00 O ATOM 209 CB GLU A 16 4.120 7.491 0.256 1.00 0.00 C ATOM 210 CG GLU A 16 4.790 6.127 0.359 1.00 0.00 C ATOM 211 CD GLU A 16 6.295 6.221 0.371 1.00 0.00 C ATOM 212 OE1 GLU A 16 6.895 6.262 -0.719 1.00 0.00 O ATOM 213 OE2 GLU A 16 6.908 6.259 1.463 1.00 0.00 O ATOM 0 H GLU A 16 2.979 7.163 2.438 1.00 0.00 H new ATOM 0 HA GLU A 16 5.431 8.470 1.621 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.047 7.349 0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.485 7.997 -0.638 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.453 5.628 1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.475 5.507 -0.480 1.00 0.00 H new ATOM 220 N GLY A 17 2.622 10.009 1.755 1.00 0.00 N ATOM 221 CA GLY A 17 1.992 11.289 1.634 1.00 0.00 C ATOM 222 C GLY A 17 1.250 11.416 0.340 1.00 0.00 C ATOM 223 O GLY A 17 1.368 12.420 -0.362 1.00 0.00 O ATOM 0 H GLY A 17 2.085 9.319 2.280 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.303 11.436 2.466 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.745 12.074 1.701 1.00 0.00 H new ATOM 227 N ILE A 18 0.504 10.394 0.003 1.00 0.00 N ATOM 228 CA ILE A 18 -0.247 10.400 -1.216 1.00 0.00 C ATOM 229 C ILE A 18 -1.724 10.649 -0.912 1.00 0.00 C ATOM 230 O ILE A 18 -2.171 11.782 -0.929 1.00 0.00 O ATOM 231 CB ILE A 18 -0.090 9.078 -2.011 1.00 0.00 C ATOM 232 CG1 ILE A 18 1.379 8.676 -2.086 1.00 0.00 C ATOM 233 CG2 ILE A 18 -0.637 9.257 -3.428 1.00 0.00 C ATOM 234 CD1 ILE A 18 1.596 7.327 -2.713 1.00 0.00 C ATOM 0 H ILE A 18 0.404 9.546 0.562 1.00 0.00 H new ATOM 0 HA ILE A 18 0.147 11.203 -1.838 1.00 0.00 H new ATOM 0 HB ILE A 18 -0.649 8.296 -1.498 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.925 9.427 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 18 1.799 8.673 -1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.524 8.325 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -1.692 9.525 -3.379 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.085 10.049 -3.934 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.663 7.103 -2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.078 6.567 -2.129 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.205 7.332 -3.731 1.00 0.00 H new ATOM 246 N GLY A 19 -2.468 9.583 -0.595 1.00 0.00 N ATOM 247 CA GLY A 19 -3.912 9.697 -0.309 1.00 0.00 C ATOM 248 C GLY A 19 -4.750 9.865 -1.575 1.00 0.00 C ATOM 249 O GLY A 19 -5.976 9.751 -1.556 1.00 0.00 O ATOM 0 H GLY A 19 -2.101 8.634 -0.529 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.244 8.808 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.082 10.548 0.350 1.00 0.00 H new ATOM 253 N HIS A 20 -4.077 10.091 -2.664 1.00 0.00 N ATOM 254 CA HIS A 20 -4.684 10.336 -3.942 1.00 0.00 C ATOM 255 C HIS A 20 -5.122 9.018 -4.549 1.00 0.00 C ATOM 256 O HIS A 20 -4.286 8.151 -4.796 1.00 0.00 O ATOM 257 CB HIS A 20 -3.659 11.056 -4.831 1.00 0.00 C ATOM 258 CG HIS A 20 -4.165 11.536 -6.156 1.00 0.00 C ATOM 259 ND1 HIS A 20 -4.741 12.772 -6.351 1.00 0.00 N ATOM 260 CD2 HIS A 20 -4.128 10.941 -7.372 1.00 0.00 C ATOM 261 CE1 HIS A 20 -5.030 12.898 -7.644 1.00 0.00 C ATOM 262 NE2 HIS A 20 -4.676 11.804 -8.319 1.00 0.00 N ATOM 0 H HIS A 20 -3.058 10.111 -2.690 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.568 10.966 -3.844 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.268 11.912 -4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.822 10.381 -5.007 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.736 9.955 -7.575 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.489 13.769 -8.087 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.784 11.634 -9.319 1.00 0.00 H new ATOM 270 N LYS A 21 -6.439 8.886 -4.765 1.00 0.00 N ATOM 271 CA LYS A 21 -7.095 7.667 -5.297 1.00 0.00 C ATOM 272 C LYS A 21 -7.289 6.614 -4.233 1.00 0.00 C ATOM 273 O LYS A 21 -7.669 5.475 -4.527 1.00 0.00 O ATOM 274 CB LYS A 21 -6.396 7.083 -6.542 1.00 0.00 C ATOM 275 CG LYS A 21 -6.412 7.997 -7.749 1.00 0.00 C ATOM 276 CD LYS A 21 -5.699 7.360 -8.924 1.00 0.00 C ATOM 277 CE LYS A 21 -5.731 8.254 -10.145 1.00 0.00 C ATOM 278 NZ LYS A 21 -5.036 7.642 -11.298 1.00 0.00 N ATOM 0 H LYS A 21 -7.100 9.639 -4.572 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.081 7.994 -5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.361 6.852 -6.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.877 6.142 -6.807 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -7.442 8.224 -8.024 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.933 8.944 -7.499 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.664 7.150 -8.653 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.167 6.404 -9.160 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.766 8.462 -10.415 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.265 9.210 -9.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -5.081 8.287 -12.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.041 7.466 -11.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.496 6.742 -11.543 1.00 0.00 H new ATOM 292 N TYR A 22 -7.081 6.997 -2.991 1.00 0.00 N ATOM 293 CA TYR A 22 -7.216 6.086 -1.878 1.00 0.00 C ATOM 294 C TYR A 22 -8.207 6.712 -0.909 1.00 0.00 C ATOM 295 O TYR A 22 -7.823 7.439 -0.001 1.00 0.00 O ATOM 296 CB TYR A 22 -5.848 5.834 -1.201 1.00 0.00 C ATOM 297 CG TYR A 22 -4.724 5.606 -2.196 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.856 4.689 -3.222 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.569 6.362 -2.148 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.874 4.518 -4.159 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.577 6.203 -3.089 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.735 5.276 -4.092 1.00 0.00 C ATOM 303 OH TYR A 22 -1.756 5.117 -5.040 1.00 0.00 O ATOM 0 H TYR A 22 -6.815 7.945 -2.727 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.577 5.114 -2.214 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.599 6.687 -0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.928 4.966 -0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.755 4.094 -3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.442 7.089 -1.360 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.996 3.790 -4.947 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.680 6.803 -3.040 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.015 5.729 -4.851 1.00 0.00 H new ATOM 313 N PRO A 23 -9.507 6.447 -1.114 1.00 0.00 N ATOM 314 CA PRO A 23 -10.610 7.148 -0.413 1.00 0.00 C ATOM 315 C PRO A 23 -10.652 6.897 1.090 1.00 0.00 C ATOM 316 O PRO A 23 -11.193 7.688 1.861 1.00 0.00 O ATOM 317 CB PRO A 23 -11.862 6.589 -1.095 1.00 0.00 C ATOM 318 CG PRO A 23 -11.448 5.273 -1.645 1.00 0.00 C ATOM 319 CD PRO A 23 -10.016 5.416 -2.038 1.00 0.00 C ATOM 0 HA PRO A 23 -10.501 8.230 -0.486 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.682 6.479 -0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.211 7.254 -1.885 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.571 4.485 -0.902 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.062 5.000 -2.504 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.474 4.477 -1.929 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.914 5.724 -3.079 1.00 0.00 H new ATOM 327 N PHE A 24 -10.057 5.823 1.483 1.00 0.00 N ATOM 328 CA PHE A 24 -9.995 5.402 2.859 1.00 0.00 C ATOM 329 C PHE A 24 -8.777 5.982 3.565 1.00 0.00 C ATOM 330 O PHE A 24 -8.623 5.843 4.790 1.00 0.00 O ATOM 331 CB PHE A 24 -10.017 3.866 2.921 1.00 0.00 C ATOM 332 CG PHE A 24 -9.379 3.207 1.731 1.00 0.00 C ATOM 333 CD1 PHE A 24 -8.014 3.021 1.653 1.00 0.00 C ATOM 334 CD2 PHE A 24 -10.169 2.796 0.672 1.00 0.00 C ATOM 335 CE1 PHE A 24 -7.451 2.440 0.538 1.00 0.00 C ATOM 336 CE2 PHE A 24 -9.620 2.216 -0.437 1.00 0.00 C ATOM 337 CZ PHE A 24 -8.258 2.039 -0.511 1.00 0.00 C ATOM 0 H PHE A 24 -9.582 5.187 0.842 1.00 0.00 H new ATOM 0 HA PHE A 24 -10.867 5.785 3.389 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.503 3.540 3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.050 3.529 3.002 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.383 3.333 2.472 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.239 2.936 0.723 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.382 2.298 0.483 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.253 1.898 -1.252 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.819 1.587 -1.388 1.00 0.00 H new ATOM 347 N CYS A 25 -7.942 6.648 2.808 1.00 0.00 N ATOM 348 CA CYS A 25 -6.739 7.232 3.332 1.00 0.00 C ATOM 349 C CYS A 25 -6.865 8.719 3.362 1.00 0.00 C ATOM 350 O CYS A 25 -6.922 9.369 2.314 1.00 0.00 O ATOM 351 CB CYS A 25 -5.546 6.849 2.475 1.00 0.00 C ATOM 352 SG CYS A 25 -5.313 5.067 2.327 1.00 0.00 S ATOM 0 H CYS A 25 -8.080 6.799 1.809 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.588 6.857 4.344 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.671 7.275 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.645 7.292 2.900 1.00 0.00 H new ATOM 357 N HIS A 26 -6.976 9.259 4.532 1.00 0.00 N ATOM 358 CA HIS A 26 -7.002 10.674 4.678 1.00 0.00 C ATOM 359 C HIS A 26 -5.625 11.062 5.143 1.00 0.00 C ATOM 360 O HIS A 26 -5.275 10.906 6.325 1.00 0.00 O ATOM 361 CB HIS A 26 -8.088 11.114 5.689 1.00 0.00 C ATOM 362 CG HIS A 26 -9.513 10.798 5.273 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.561 11.687 5.380 1.00 0.00 N ATOM 364 CD2 HIS A 26 -10.056 9.652 4.776 1.00 0.00 C ATOM 365 CE1 HIS A 26 -11.675 11.079 4.959 1.00 0.00 C ATOM 366 NE2 HIS A 26 -11.420 9.837 4.577 1.00 0.00 N ATOM 0 H HIS A 26 -7.050 8.736 5.405 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.255 11.168 3.740 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.889 10.632 6.646 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -8.001 12.189 5.849 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.512 8.742 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -12.652 11.539 4.934 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -12.086 9.156 4.212 1.00 0.00 H new ATOM 374 N CYS A 27 -4.828 11.506 4.219 1.00 0.00 N ATOM 375 CA CYS A 27 -3.453 11.805 4.517 1.00 0.00 C ATOM 376 C CYS A 27 -3.273 13.282 4.685 1.00 0.00 C ATOM 377 O CYS A 27 -2.368 13.743 5.375 1.00 0.00 O ATOM 378 CB CYS A 27 -2.539 11.236 3.438 1.00 0.00 C ATOM 379 SG CYS A 27 -2.881 9.480 2.988 1.00 0.00 S ATOM 0 H CYS A 27 -5.103 11.671 3.251 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.176 11.330 5.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.630 11.851 2.543 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.506 11.316 3.776 1.00 0.00 H new ATOM 384 N ARG A 28 -4.226 13.980 4.140 1.00 0.00 N ATOM 385 CA ARG A 28 -4.330 15.411 4.131 1.00 0.00 C ATOM 386 C ARG A 28 -3.015 16.091 3.731 1.00 0.00 C ATOM 387 O ARG A 28 -2.239 16.530 4.579 1.00 0.00 O ATOM 388 CB ARG A 28 -4.831 15.882 5.483 1.00 0.00 C ATOM 389 CG ARG A 28 -5.293 17.316 5.548 1.00 0.00 C ATOM 390 CD ARG A 28 -6.485 17.593 4.628 1.00 0.00 C ATOM 391 NE ARG A 28 -6.121 17.639 3.199 1.00 0.00 N ATOM 392 CZ ARG A 28 -6.906 17.261 2.181 1.00 0.00 C ATOM 393 NH1 ARG A 28 -8.161 16.886 2.398 1.00 0.00 N ATOM 394 NH2 ARG A 28 -6.441 17.311 0.948 1.00 0.00 N ATOM 0 H ARG A 28 -5.005 13.534 3.656 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.050 15.703 3.367 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.657 15.240 5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.034 15.743 6.213 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.567 17.559 6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.467 17.973 5.274 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.239 16.820 4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.940 18.542 4.911 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.192 17.989 2.966 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.536 16.884 3.347 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.750 16.600 1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.490 17.636 0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.033 17.025 0.168 1.00 0.00 H new HETATM 408 N NH2 A 29 -2.782 16.189 2.457 1.00 0.00 N TER 411 NH2 A 29