USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 155 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 ASP N :NH3+ 173:sc= -0.247 (180deg=-0.429) USER MOD Single : A 4 HIS : no HD1:sc= -4.57! C(o=-4.6!,f=-6.7!) USER MOD Single : A 6 GLN : amide:sc= -0.515 X(o=-0.52,f=-0.5) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.335 X(o=-0.33,f=-0.15) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -16.855 9.406 0.441 1.00 0.00 N ATOM 2 CA ASP A 1 -15.417 9.573 0.568 1.00 0.00 C ATOM 3 C ASP A 1 -14.844 8.415 1.388 1.00 0.00 C ATOM 4 O ASP A 1 -13.726 8.502 1.894 1.00 0.00 O ATOM 5 CB ASP A 1 -15.076 10.878 1.291 1.00 0.00 C ATOM 6 CG ASP A 1 -15.578 12.149 0.602 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.700 12.612 0.857 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.754 12.675 -0.239 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.264 10.248 -0.012 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.057 8.568 -0.141 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.275 9.282 1.384 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.990 9.594 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.494 10.839 2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.993 10.944 1.398 1.00 0.00 H new ATOM 14 N ALA A 2 -15.636 7.358 1.493 1.00 0.00 N ATOM 15 CA ALA A 2 -15.221 6.184 2.243 1.00 0.00 C ATOM 16 C ALA A 2 -14.084 5.483 1.496 1.00 0.00 C ATOM 17 O ALA A 2 -13.481 4.546 2.015 1.00 0.00 O ATOM 18 CB ALA A 2 -16.426 5.268 2.463 1.00 0.00 C ATOM 0 H ALA A 2 -16.562 7.290 1.072 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.844 6.469 3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -16.116 4.387 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.193 5.804 3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.829 4.959 1.499 1.00 0.00 H new ATOM 24 N GLY A 3 -13.827 5.964 0.288 1.00 0.00 N ATOM 25 CA GLY A 3 -12.774 5.395 -0.534 1.00 0.00 C ATOM 26 C GLY A 3 -11.392 5.795 -0.011 1.00 0.00 C ATOM 27 O GLY A 3 -10.372 5.407 -0.580 1.00 0.00 O ATOM 0 H GLY A 3 -14.330 6.741 -0.140 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.862 4.309 -0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.889 5.733 -1.564 1.00 0.00 H new ATOM 31 N HIS A 4 -11.404 6.566 1.066 1.00 0.00 N ATOM 32 CA HIS A 4 -10.164 7.023 1.672 1.00 0.00 C ATOM 33 C HIS A 4 -9.390 5.824 2.221 1.00 0.00 C ATOM 34 O HIS A 4 -8.199 5.930 2.514 1.00 0.00 O ATOM 35 CB HIS A 4 -10.441 8.088 2.736 1.00 0.00 C ATOM 36 CG HIS A 4 -11.641 7.794 3.601 1.00 0.00 C ATOM 37 ND1 HIS A 4 -12.477 8.785 4.086 1.00 0.00 N ATOM 38 CD2 HIS A 4 -12.140 6.611 4.064 1.00 0.00 C ATOM 39 CE1 HIS A 4 -13.431 8.214 4.808 1.00 0.00 C ATOM 40 NE2 HIS A 4 -13.219 6.866 4.792 1.00 0.00 N ATOM 0 H HIS A 4 -12.252 6.886 1.535 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.539 7.500 0.917 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.562 8.187 3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.588 9.049 2.244 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -11.726 5.632 3.870 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -14.234 8.725 5.318 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -13.796 6.169 5.263 1.00 0.00 H new ATOM 48 N GLY A 5 -10.095 4.709 2.344 1.00 0.00 N ATOM 49 CA GLY A 5 -9.488 3.491 2.853 1.00 0.00 C ATOM 50 C GLY A 5 -8.705 2.768 1.755 1.00 0.00 C ATOM 51 O GLY A 5 -7.886 1.897 2.042 1.00 0.00 O ATOM 0 H GLY A 5 -11.082 4.624 2.100 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.822 3.731 3.682 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.262 2.832 3.247 1.00 0.00 H new ATOM 55 N GLN A 6 -8.984 3.158 0.519 1.00 0.00 N ATOM 56 CA GLN A 6 -8.316 2.558 -0.623 1.00 0.00 C ATOM 57 C GLN A 6 -6.862 3.027 -0.693 1.00 0.00 C ATOM 58 O GLN A 6 -6.019 2.360 -1.292 1.00 0.00 O ATOM 59 CB GLN A 6 -9.059 2.878 -1.923 1.00 0.00 C ATOM 60 CG GLN A 6 -10.276 1.968 -2.096 1.00 0.00 C ATOM 61 CD GLN A 6 -9.860 0.496 -2.128 1.00 0.00 C ATOM 62 OE1 GLN A 6 -9.078 0.062 -2.958 1.00 0.00 O ATOM 63 NE2 GLN A 6 -10.425 -0.247 -1.179 1.00 0.00 N ATOM 0 H GLN A 6 -9.663 3.882 0.284 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.323 1.475 -0.496 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.378 3.920 -1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -8.385 2.756 -2.771 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.978 2.134 -1.278 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.797 2.223 -3.019 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -11.072 0.179 -0.515 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.211 -1.242 -1.116 1.00 0.00 H new ATOM 72 N ILE A 7 -6.611 4.171 -0.074 1.00 0.00 N ATOM 73 CA ILE A 7 -5.273 4.737 -0.059 1.00 0.00 C ATOM 74 C ILE A 7 -4.350 3.832 0.760 1.00 0.00 C ATOM 75 O ILE A 7 -3.133 3.858 0.584 1.00 0.00 O ATOM 76 CB ILE A 7 -5.309 6.185 0.434 1.00 0.00 C ATOM 77 CG1 ILE A 7 -6.188 7.051 -0.470 1.00 0.00 C ATOM 78 CG2 ILE A 7 -3.894 6.753 0.572 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.462 7.401 -1.770 1.00 0.00 C ATOM 0 H ILE A 7 -7.312 4.722 0.421 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.866 4.778 -1.069 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.759 6.196 1.427 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.114 6.522 -0.697 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.464 7.966 0.054 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.948 7.783 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.330 6.154 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.395 6.726 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.110 8.017 -2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.549 7.951 -1.540 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.209 6.485 -2.303 1.00 0.00 H new ATOM 91 N SER A 8 -4.965 3.051 1.636 1.00 0.00 N ATOM 92 CA SER A 8 -4.214 2.139 2.482 1.00 0.00 C ATOM 93 C SER A 8 -3.607 1.020 1.634 1.00 0.00 C ATOM 94 O SER A 8 -2.640 0.380 2.045 1.00 0.00 O ATOM 95 CB SER A 8 -5.100 1.551 3.581 1.00 0.00 C ATOM 96 OG SER A 8 -4.643 1.906 4.883 1.00 0.00 O ATOM 0 H SER A 8 -5.975 3.031 1.778 1.00 0.00 H new ATOM 0 HA SER A 8 -3.411 2.699 2.962 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.123 1.902 3.448 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.121 0.465 3.488 1.00 0.00 H new ATOM 0 HG SER A 8 -5.236 1.513 5.556 1.00 0.00 H new ATOM 102 N HIS A 9 -4.200 0.817 0.466 1.00 0.00 N ATOM 103 CA HIS A 9 -3.729 -0.215 -0.442 1.00 0.00 C ATOM 104 C HIS A 9 -2.346 0.163 -0.975 1.00 0.00 C ATOM 105 O HIS A 9 -1.603 -0.696 -1.449 1.00 0.00 O ATOM 106 CB HIS A 9 -4.747 -0.461 -1.558 1.00 0.00 C ATOM 107 CG HIS A 9 -4.838 -1.902 -1.999 1.00 0.00 C ATOM 108 ND1 HIS A 9 -5.302 -2.276 -3.248 1.00 0.00 N ATOM 109 CD2 HIS A 9 -4.518 -3.056 -1.347 1.00 0.00 C ATOM 110 CE1 HIS A 9 -5.259 -3.597 -3.332 1.00 0.00 C ATOM 111 NE2 HIS A 9 -4.774 -4.079 -2.152 1.00 0.00 N ATOM 0 H HIS A 9 -5.002 1.349 0.128 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.628 -1.159 0.094 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.729 -0.133 -1.218 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.485 0.156 -2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.123 -3.126 -0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -5.556 -4.189 -4.185 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -4.632 -5.063 -1.926 1.00 0.00 H new ATOM 119 N LYS A 10 -2.041 1.449 -0.880 1.00 0.00 N ATOM 120 CA LYS A 10 -0.760 1.952 -1.348 1.00 0.00 C ATOM 121 C LYS A 10 0.348 1.448 -0.421 1.00 0.00 C ATOM 122 O LYS A 10 1.514 1.393 -0.812 1.00 0.00 O ATOM 123 CB LYS A 10 -0.800 3.474 -1.487 1.00 0.00 C ATOM 124 CG LYS A 10 0.016 3.936 -2.695 1.00 0.00 C ATOM 125 CD LYS A 10 -0.828 4.810 -3.626 1.00 0.00 C ATOM 126 CE LYS A 10 -0.078 5.111 -4.925 1.00 0.00 C ATOM 127 NZ LYS A 10 -1.020 5.174 -6.065 1.00 0.00 N ATOM 0 H LYS A 10 -2.659 2.158 -0.486 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.542 1.571 -2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.833 3.806 -1.593 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.408 3.936 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.888 4.496 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.386 3.069 -3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.767 4.305 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.081 5.744 -3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.455 6.057 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.671 4.340 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.494 5.379 -6.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.510 4.262 -6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -1.719 5.926 -5.897 1.00 0.00 H new ATOM 140 N ARG A 11 -0.053 1.091 0.791 1.00 0.00 N ATOM 141 CA ARG A 11 0.891 0.594 1.776 1.00 0.00 C ATOM 142 C ARG A 11 1.375 -0.805 1.388 1.00 0.00 C ATOM 143 O ARG A 11 2.440 -1.241 1.824 1.00 0.00 O ATOM 144 CB ARG A 11 0.259 0.540 3.168 1.00 0.00 C ATOM 145 CG ARG A 11 -0.108 1.942 3.658 1.00 0.00 C ATOM 146 CD ARG A 11 1.144 2.734 4.040 1.00 0.00 C ATOM 147 NE ARG A 11 0.869 4.186 3.954 1.00 0.00 N ATOM 148 CZ ARG A 11 0.818 4.878 2.796 1.00 0.00 C ATOM 149 NH1 ARG A 11 1.019 4.256 1.615 1.00 0.00 N ATOM 150 NH2 ARG A 11 0.565 6.173 2.836 1.00 0.00 N ATOM 0 H ARG A 11 -1.020 1.137 1.112 1.00 0.00 H new ATOM 0 HA ARG A 11 1.737 1.281 1.801 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.633 -0.085 3.142 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.953 0.076 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.654 2.472 2.878 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.773 1.868 4.519 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.455 2.473 5.052 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.967 2.471 3.376 1.00 0.00 H new ATOM 0 HE ARG A 11 0.708 4.695 4.823 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.211 3.255 1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.978 4.787 0.745 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.412 6.635 3.732 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.523 6.711 1.971 1.00 0.00 H new ATOM 163 N HIS A 12 0.569 -1.471 0.574 1.00 0.00 N ATOM 164 CA HIS A 12 0.902 -2.811 0.123 1.00 0.00 C ATOM 165 C HIS A 12 2.105 -2.752 -0.820 1.00 0.00 C ATOM 166 O HIS A 12 2.817 -3.741 -0.987 1.00 0.00 O ATOM 167 CB HIS A 12 -0.315 -3.489 -0.510 1.00 0.00 C ATOM 168 CG HIS A 12 -1.277 -4.084 0.490 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.039 -3.311 1.349 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.592 -5.383 0.759 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.775 -4.119 2.097 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.496 -5.404 1.731 1.00 0.00 N ATOM 0 H HIS A 12 -0.314 -1.107 0.215 1.00 0.00 H new ATOM 0 HA HIS A 12 1.185 -3.426 0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.847 -2.760 -1.121 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.029 -4.276 -1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.176 -6.249 0.265 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.473 -3.815 2.862 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.913 -6.242 2.137 1.00 0.00 H new ATOM 180 N LYS A 13 2.295 -1.582 -1.412 1.00 0.00 N ATOM 181 CA LYS A 13 3.400 -1.380 -2.335 1.00 0.00 C ATOM 182 C LYS A 13 4.714 -1.356 -1.552 1.00 0.00 C ATOM 183 O LYS A 13 5.777 -1.628 -2.108 1.00 0.00 O ATOM 184 CB LYS A 13 3.167 -0.129 -3.185 1.00 0.00 C ATOM 185 CG LYS A 13 2.402 -0.471 -4.465 1.00 0.00 C ATOM 186 CD LYS A 13 0.895 -0.305 -4.263 1.00 0.00 C ATOM 187 CE LYS A 13 0.210 0.114 -5.566 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.108 -1.074 -6.391 1.00 0.00 N ATOM 0 H LYS A 13 1.703 -0.764 -1.271 1.00 0.00 H new ATOM 0 HA LYS A 13 3.464 -2.208 -3.041 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.608 0.608 -2.609 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.124 0.326 -3.440 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.737 0.175 -5.277 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.622 -1.497 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.467 -1.242 -3.908 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.708 0.443 -3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.704 0.664 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.859 0.788 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.572 -0.771 -7.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.770 -1.583 -6.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.745 -1.703 -5.862 1.00 0.00 H new ATOM 201 N THR A 14 4.598 -1.028 -0.273 1.00 0.00 N ATOM 202 CA THR A 14 5.764 -0.966 0.592 1.00 0.00 C ATOM 203 C THR A 14 6.239 -2.375 0.951 1.00 0.00 C ATOM 204 O THR A 14 7.405 -2.574 1.285 1.00 0.00 O ATOM 205 CB THR A 14 5.402 -0.117 1.812 1.00 0.00 C ATOM 206 OG1 THR A 14 5.229 1.196 1.283 1.00 0.00 O ATOM 207 CG2 THR A 14 6.567 0.028 2.791 1.00 0.00 C ATOM 0 H THR A 14 3.715 -0.803 0.185 1.00 0.00 H new ATOM 0 HA THR A 14 6.606 -0.493 0.087 1.00 0.00 H new ATOM 0 HB THR A 14 4.550 -0.564 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.990 1.812 2.007 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.256 0.639 3.638 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.869 -0.957 3.146 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.408 0.506 2.288 1.00 0.00 H new ATOM 215 N ASP A 15 5.309 -3.316 0.870 1.00 0.00 N ATOM 216 CA ASP A 15 5.618 -4.701 1.183 1.00 0.00 C ATOM 217 C ASP A 15 6.422 -5.312 0.033 1.00 0.00 C ATOM 218 O ASP A 15 7.210 -6.232 0.243 1.00 0.00 O ATOM 219 CB ASP A 15 4.340 -5.525 1.355 1.00 0.00 C ATOM 220 CG ASP A 15 3.651 -5.371 2.712 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.595 -4.270 3.279 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.149 -6.457 3.195 1.00 0.00 O ATOM 0 H ASP A 15 4.342 -3.146 0.592 1.00 0.00 H new ATOM 0 HA ASP A 15 6.187 -4.718 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.636 -5.243 0.572 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.581 -6.577 1.204 1.00 0.00 H new ATOM 228 N SER A 16 6.196 -4.774 -1.156 1.00 0.00 N ATOM 229 CA SER A 16 6.889 -5.254 -2.339 1.00 0.00 C ATOM 230 C SER A 16 8.336 -4.757 -2.337 1.00 0.00 C ATOM 231 O SER A 16 9.199 -5.341 -2.988 1.00 0.00 O ATOM 232 CB SER A 16 6.176 -4.806 -3.617 1.00 0.00 C ATOM 233 OG SER A 16 5.919 -5.898 -4.496 1.00 0.00 O ATOM 0 H SER A 16 5.542 -4.010 -1.326 1.00 0.00 H new ATOM 0 HA SER A 16 6.886 -6.344 -2.317 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.235 -4.321 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.786 -4.063 -4.131 1.00 0.00 H new ATOM 0 HG SER A 16 5.462 -5.571 -5.299 1.00 0.00 H new ATOM 239 N PHE A 17 8.556 -3.682 -1.594 1.00 0.00 N ATOM 240 CA PHE A 17 9.883 -3.098 -1.498 1.00 0.00 C ATOM 241 C PHE A 17 10.789 -3.942 -0.599 1.00 0.00 C ATOM 242 O PHE A 17 12.013 -3.879 -0.709 1.00 0.00 O ATOM 243 CB PHE A 17 9.718 -1.710 -0.876 1.00 0.00 C ATOM 244 CG PHE A 17 10.418 -0.592 -1.651 1.00 0.00 C ATOM 245 CD1 PHE A 17 10.045 -0.315 -2.929 1.00 0.00 C ATOM 246 CD2 PHE A 17 11.413 0.123 -1.063 1.00 0.00 C ATOM 247 CE1 PHE A 17 10.694 0.722 -3.649 1.00 0.00 C ATOM 248 CE2 PHE A 17 12.064 1.160 -1.783 1.00 0.00 C ATOM 249 CZ PHE A 17 11.690 1.439 -3.061 1.00 0.00 C ATOM 0 H PHE A 17 7.838 -3.200 -1.053 1.00 0.00 H new ATOM 0 HA PHE A 17 10.340 -3.049 -2.486 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.655 -1.479 -0.806 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.107 -1.731 0.142 1.00 0.00 H new ATOM 0 HD1 PHE A 17 9.255 -0.884 -3.396 1.00 0.00 H new ATOM 0 HD2 PHE A 17 11.709 -0.097 -0.048 1.00 0.00 H new ATOM 0 HE1 PHE A 17 10.397 0.942 -4.664 1.00 0.00 H new ATOM 0 HE2 PHE A 17 12.856 1.727 -1.316 1.00 0.00 H new ATOM 0 HZ PHE A 17 12.183 2.229 -3.608 1.00 0.00 H new ATOM 259 N VAL A 18 10.153 -4.713 0.271 1.00 0.00 N ATOM 260 CA VAL A 18 10.887 -5.569 1.188 1.00 0.00 C ATOM 261 C VAL A 18 11.585 -6.677 0.397 1.00 0.00 C ATOM 262 O VAL A 18 12.645 -7.156 0.797 1.00 0.00 O ATOM 263 CB VAL A 18 9.945 -6.108 2.266 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.733 -6.695 3.440 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.979 -5.021 2.744 1.00 0.00 C ATOM 0 H VAL A 18 9.138 -4.763 0.360 1.00 0.00 H new ATOM 0 HA VAL A 18 11.661 -5.001 1.704 1.00 0.00 H new ATOM 0 HB VAL A 18 9.355 -6.910 1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.039 -7.071 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.361 -7.512 3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.361 -5.920 3.880 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.321 -5.431 3.510 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.546 -4.188 3.160 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.382 -4.669 1.903 1.00 0.00 H new ATOM 275 N GLY A 19 10.964 -7.051 -0.712 1.00 0.00 N ATOM 276 CA GLY A 19 11.513 -8.093 -1.563 1.00 0.00 C ATOM 277 C GLY A 19 12.554 -7.521 -2.527 1.00 0.00 C ATOM 278 O GLY A 19 13.153 -8.259 -3.309 1.00 0.00 O ATOM 0 H GLY A 19 10.085 -6.651 -1.041 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.969 -8.868 -0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.710 -8.567 -2.128 1.00 0.00 H new ATOM 282 N LEU A 20 12.737 -6.212 -2.442 1.00 0.00 N ATOM 283 CA LEU A 20 13.694 -5.533 -3.298 1.00 0.00 C ATOM 284 C LEU A 20 15.059 -5.504 -2.607 1.00 0.00 C ATOM 285 O LEU A 20 16.091 -5.391 -3.267 1.00 0.00 O ATOM 286 CB LEU A 20 13.175 -4.148 -3.690 1.00 0.00 C ATOM 287 CG LEU A 20 12.931 -3.922 -5.184 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.751 -4.761 -5.679 1.00 0.00 C ATOM 289 CD2 LEU A 20 12.745 -2.434 -5.490 1.00 0.00 C ATOM 0 H LEU A 20 12.238 -5.603 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 20 13.820 -6.078 -4.234 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.241 -3.968 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.889 -3.402 -3.342 1.00 0.00 H new ATOM 0 HG LEU A 20 13.814 -4.255 -5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.599 -4.582 -6.743 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.962 -5.818 -5.515 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.851 -4.482 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.573 -2.301 -6.558 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.888 -2.053 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 20 13.641 -1.887 -5.196 1.00 0.00 H new ATOM 301 N MET A 21 15.021 -5.609 -1.287 1.00 0.00 N ATOM 302 CA MET A 21 16.242 -5.597 -0.498 1.00 0.00 C ATOM 303 C MET A 21 17.037 -6.888 -0.701 1.00 0.00 C ATOM 304 O MET A 21 17.487 -7.177 -1.808 1.00 0.00 O ATOM 305 CB MET A 21 15.892 -5.438 0.982 1.00 0.00 C ATOM 306 CG MET A 21 15.382 -4.026 1.277 1.00 0.00 C ATOM 307 SD MET A 21 16.602 -3.119 2.212 1.00 0.00 S ATOM 308 CE MET A 21 16.893 -1.754 1.099 1.00 0.00 C ATOM 0 H MET A 21 14.163 -5.703 -0.743 1.00 0.00 H new ATOM 0 HA MET A 21 16.857 -4.759 -0.826 1.00 0.00 H new ATOM 0 HB2 MET A 21 15.132 -6.168 1.260 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.772 -5.645 1.592 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.167 -3.506 0.344 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.448 -4.077 1.836 1.00 0.00 H new ATOM 0 HE1 MET A 21 17.636 -1.084 1.531 1.00 0.00 H new ATOM 0 HE2 MET A 21 17.259 -2.134 0.145 1.00 0.00 H new ATOM 0 HE3 MET A 21 15.962 -1.209 0.940 1.00 0.00 H new TER 318 MET A 21