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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.669 X(o=-0.67,f=-0.45) USER MOD Single : A 6 GLN : amide:sc= -0.317 K(o=-0.32,f=-1.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -0.0274 X(o=-0.027,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -3.04! C(o=-3!,f=-3.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -100:sc= 0.488 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -141:sc= -0.0705 (180deg=-0.864) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -15.215 8.200 4.438 1.00 0.00 N ATOM 2 CA ASP A 1 -15.219 7.674 3.084 1.00 0.00 C ATOM 3 C ASP A 1 -14.591 6.278 3.081 1.00 0.00 C ATOM 4 O ASP A 1 -13.459 6.102 3.526 1.00 0.00 O ATOM 5 CB ASP A 1 -14.399 8.562 2.145 1.00 0.00 C ATOM 6 CG ASP A 1 -15.144 9.778 1.591 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.362 9.919 1.775 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.412 10.614 0.936 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.641 9.149 4.443 1.00 0.00 H new ATOM 0 H2 ASP A 1 -15.765 7.570 5.057 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.236 8.258 4.785 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.252 7.641 2.739 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.514 8.909 2.678 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.050 7.956 1.309 1.00 0.00 H new ATOM 14 N ALA A 2 -15.356 5.322 2.576 1.00 0.00 N ATOM 15 CA ALA A 2 -14.890 3.948 2.510 1.00 0.00 C ATOM 16 C ALA A 2 -13.943 3.791 1.318 1.00 0.00 C ATOM 17 O ALA A 2 -12.890 3.165 1.435 1.00 0.00 O ATOM 18 CB ALA A 2 -16.091 3.004 2.427 1.00 0.00 C ATOM 0 H ALA A 2 -16.296 5.472 2.209 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.333 3.689 3.411 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.741 1.973 2.377 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.717 3.133 3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.673 3.233 1.534 1.00 0.00 H new ATOM 24 N GLY A 3 -14.351 4.371 0.199 1.00 0.00 N ATOM 25 CA GLY A 3 -13.552 4.305 -1.013 1.00 0.00 C ATOM 26 C GLY A 3 -12.331 5.222 -0.916 1.00 0.00 C ATOM 27 O GLY A 3 -11.525 5.288 -1.842 1.00 0.00 O ATOM 0 H GLY A 3 -15.225 4.889 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.228 3.278 -1.183 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.161 4.593 -1.870 1.00 0.00 H new ATOM 31 N HIS A 4 -12.234 5.907 0.215 1.00 0.00 N ATOM 32 CA HIS A 4 -11.126 6.818 0.444 1.00 0.00 C ATOM 33 C HIS A 4 -9.929 6.040 0.995 1.00 0.00 C ATOM 34 O HIS A 4 -8.854 6.606 1.192 1.00 0.00 O ATOM 35 CB HIS A 4 -11.552 7.974 1.352 1.00 0.00 C ATOM 36 CG HIS A 4 -10.400 8.801 1.872 1.00 0.00 C ATOM 37 ND1 HIS A 4 -9.887 9.888 1.183 1.00 0.00 N ATOM 38 CD2 HIS A 4 -9.671 8.693 3.019 1.00 0.00 C ATOM 39 CE1 HIS A 4 -8.893 10.401 1.894 1.00 0.00 C ATOM 40 NE2 HIS A 4 -8.760 9.658 3.030 1.00 0.00 N ATOM 0 H HIS A 4 -12.904 5.849 0.982 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.819 7.269 -0.500 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.233 8.623 0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -12.109 7.572 2.198 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.811 7.948 3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -8.294 11.257 1.622 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.073 9.818 3.767 1.00 0.00 H new ATOM 48 N GLY A 5 -10.154 4.756 1.229 1.00 0.00 N ATOM 49 CA GLY A 5 -9.108 3.896 1.754 1.00 0.00 C ATOM 50 C GLY A 5 -8.227 3.355 0.627 1.00 0.00 C ATOM 51 O GLY A 5 -7.107 2.907 0.870 1.00 0.00 O ATOM 0 H GLY A 5 -11.046 4.290 1.064 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.496 4.453 2.463 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.555 3.066 2.301 1.00 0.00 H new ATOM 55 N GLN A 6 -8.764 3.415 -0.582 1.00 0.00 N ATOM 56 CA GLN A 6 -8.040 2.936 -1.748 1.00 0.00 C ATOM 57 C GLN A 6 -6.692 3.650 -1.865 1.00 0.00 C ATOM 58 O GLN A 6 -5.748 3.111 -2.442 1.00 0.00 O ATOM 59 CB GLN A 6 -8.869 3.119 -3.022 1.00 0.00 C ATOM 60 CG GLN A 6 -9.322 4.572 -3.177 1.00 0.00 C ATOM 61 CD GLN A 6 -8.393 5.337 -4.122 1.00 0.00 C ATOM 62 OE1 GLN A 6 -7.881 4.809 -5.095 1.00 0.00 O ATOM 63 NE2 GLN A 6 -8.205 6.609 -3.781 1.00 0.00 N ATOM 0 H GLN A 6 -9.692 3.788 -0.780 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.855 1.869 -1.624 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.279 2.824 -3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.740 2.464 -2.991 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -10.341 4.600 -3.562 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.336 5.059 -2.202 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.664 6.988 -2.953 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.602 7.205 -4.348 1.00 0.00 H new ATOM 72 N ILE A 7 -6.644 4.852 -1.308 1.00 0.00 N ATOM 73 CA ILE A 7 -5.427 5.644 -1.342 1.00 0.00 C ATOM 74 C ILE A 7 -4.464 5.139 -0.266 1.00 0.00 C ATOM 75 O ILE A 7 -3.265 5.407 -0.326 1.00 0.00 O ATOM 76 CB ILE A 7 -5.754 7.134 -1.224 1.00 0.00 C ATOM 77 CG1 ILE A 7 -4.784 7.976 -2.055 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.785 7.574 0.241 1.00 0.00 C ATOM 79 CD1 ILE A 7 -5.530 9.052 -2.847 1.00 0.00 C ATOM 0 H ILE A 7 -7.429 5.296 -0.831 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.923 5.527 -2.301 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.752 7.298 -1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.051 8.445 -1.399 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.233 7.332 -2.740 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.020 8.637 0.297 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.546 7.006 0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.811 7.393 0.696 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.817 9.636 -3.429 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.245 8.579 -3.519 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -6.060 9.709 -2.158 1.00 0.00 H new ATOM 91 N SER A 8 -5.024 4.415 0.692 1.00 0.00 N ATOM 92 CA SER A 8 -4.229 3.870 1.779 1.00 0.00 C ATOM 93 C SER A 8 -3.609 2.536 1.356 1.00 0.00 C ATOM 94 O SER A 8 -3.037 1.825 2.181 1.00 0.00 O ATOM 95 CB SER A 8 -5.076 3.683 3.040 1.00 0.00 C ATOM 96 OG SER A 8 -5.016 4.821 3.896 1.00 0.00 O ATOM 0 H SER A 8 -6.019 4.193 0.738 1.00 0.00 H new ATOM 0 HA SER A 8 -3.433 4.578 2.009 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.112 3.496 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.730 2.803 3.582 1.00 0.00 H new ATOM 0 HG SER A 8 -5.571 4.664 4.689 1.00 0.00 H new ATOM 102 N HIS A 9 -3.741 2.240 0.072 1.00 0.00 N ATOM 103 CA HIS A 9 -3.200 1.005 -0.470 1.00 0.00 C ATOM 104 C HIS A 9 -1.724 1.203 -0.822 1.00 0.00 C ATOM 105 O HIS A 9 -1.007 0.235 -1.073 1.00 0.00 O ATOM 106 CB HIS A 9 -4.033 0.522 -1.659 1.00 0.00 C ATOM 107 CG HIS A 9 -5.265 -0.259 -1.268 1.00 0.00 C ATOM 108 ND1 HIS A 9 -5.943 -1.081 -2.152 1.00 0.00 N ATOM 109 CD2 HIS A 9 -5.932 -0.337 -0.081 1.00 0.00 C ATOM 110 CE1 HIS A 9 -6.971 -1.622 -1.514 1.00 0.00 C ATOM 111 NE2 HIS A 9 -6.962 -1.160 -0.232 1.00 0.00 N ATOM 0 H HIS A 9 -4.215 2.834 -0.609 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.257 0.218 0.282 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.335 1.385 -2.252 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -3.408 -0.101 -2.298 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.667 0.183 0.828 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -7.690 -2.309 -1.936 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -7.636 -1.406 0.493 1.00 0.00 H new ATOM 119 N LYS A 10 -1.315 2.463 -0.831 1.00 0.00 N ATOM 120 CA LYS A 10 0.062 2.800 -1.149 1.00 0.00 C ATOM 121 C LYS A 10 0.981 2.256 -0.054 1.00 0.00 C ATOM 122 O LYS A 10 2.177 2.069 -0.277 1.00 0.00 O ATOM 123 CB LYS A 10 0.206 4.306 -1.379 1.00 0.00 C ATOM 124 CG LYS A 10 -0.574 4.748 -2.620 1.00 0.00 C ATOM 125 CD LYS A 10 -1.089 6.180 -2.462 1.00 0.00 C ATOM 126 CE LYS A 10 -0.334 7.138 -3.386 1.00 0.00 C ATOM 127 NZ LYS A 10 0.054 8.364 -2.655 1.00 0.00 N ATOM 0 H LYS A 10 -1.913 3.263 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 10 0.363 2.327 -2.084 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.157 4.847 -0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.259 4.560 -1.497 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.067 4.683 -3.499 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.413 4.072 -2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.155 6.214 -2.689 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.973 6.500 -1.427 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.555 6.646 -3.781 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.960 7.399 -4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.565 9.003 -3.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.799 8.840 -2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.669 8.111 -1.855 1.00 0.00 H new ATOM 140 N ARG A 11 0.389 2.016 1.107 1.00 0.00 N ATOM 141 CA ARG A 11 1.140 1.497 2.237 1.00 0.00 C ATOM 142 C ARG A 11 1.522 0.035 1.995 1.00 0.00 C ATOM 143 O ARG A 11 2.420 -0.492 2.648 1.00 0.00 O ATOM 144 CB ARG A 11 0.328 1.597 3.530 1.00 0.00 C ATOM 145 CG ARG A 11 -0.888 0.670 3.488 1.00 0.00 C ATOM 146 CD ARG A 11 -0.647 -0.590 4.323 1.00 0.00 C ATOM 147 NE ARG A 11 -1.284 -0.445 5.651 1.00 0.00 N ATOM 148 CZ ARG A 11 -2.605 -0.240 5.839 1.00 0.00 C ATOM 149 NH1 ARG A 11 -3.442 -0.154 4.785 1.00 0.00 N ATOM 150 NH2 ARG A 11 -3.065 -0.125 7.071 1.00 0.00 N ATOM 0 H ARG A 11 -0.602 2.172 1.289 1.00 0.00 H new ATOM 0 HA ARG A 11 2.043 2.099 2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.958 1.337 4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.000 2.626 3.679 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.765 1.197 3.864 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.102 0.391 2.456 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.053 -1.461 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.423 -0.760 4.440 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.687 -0.504 6.476 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.078 -0.244 3.836 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.439 0.001 4.937 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.425 -0.191 7.863 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.060 0.030 7.231 1.00 0.00 H new ATOM 163 N HIS A 12 0.819 -0.578 1.052 1.00 0.00 N ATOM 164 CA HIS A 12 1.074 -1.968 0.715 1.00 0.00 C ATOM 165 C HIS A 12 2.216 -2.049 -0.300 1.00 0.00 C ATOM 166 O HIS A 12 2.738 -3.131 -0.566 1.00 0.00 O ATOM 167 CB HIS A 12 -0.205 -2.651 0.226 1.00 0.00 C ATOM 168 CG HIS A 12 -1.217 -2.912 1.316 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.132 -1.962 1.733 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.449 -4.027 2.068 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.876 -2.490 2.694 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.451 -3.770 2.900 1.00 0.00 N ATOM 0 H HIS A 12 0.074 -0.137 0.512 1.00 0.00 H new ATOM 0 HA HIS A 12 1.388 -2.511 1.606 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.666 -2.030 -0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.058 -3.598 -0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.909 -4.960 1.998 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.678 -1.994 3.221 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.839 -4.422 3.581 1.00 0.00 H new ATOM 180 N LYS A 13 2.568 -0.892 -0.839 1.00 0.00 N ATOM 181 CA LYS A 13 3.638 -0.818 -1.819 1.00 0.00 C ATOM 182 C LYS A 13 4.985 -0.983 -1.112 1.00 0.00 C ATOM 183 O LYS A 13 5.970 -1.384 -1.730 1.00 0.00 O ATOM 184 CB LYS A 13 3.527 0.469 -2.638 1.00 0.00 C ATOM 185 CG LYS A 13 2.202 0.521 -3.401 1.00 0.00 C ATOM 186 CD LYS A 13 2.323 -0.171 -4.760 1.00 0.00 C ATOM 187 CE LYS A 13 1.001 -0.109 -5.527 1.00 0.00 C ATOM 188 NZ LYS A 13 1.247 -0.121 -6.986 1.00 0.00 N ATOM 0 H LYS A 13 2.131 0.002 -0.616 1.00 0.00 H new ATOM 0 HA LYS A 13 3.553 -1.634 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.604 1.332 -1.977 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.358 0.530 -3.341 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.421 0.040 -2.813 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.901 1.559 -3.543 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.110 0.305 -5.345 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.616 -1.211 -4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.374 -0.957 -5.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.456 0.794 -5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.339 -0.078 -7.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.827 0.702 -7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.748 -0.995 -7.246 1.00 0.00 H new ATOM 201 N THR A 14 4.984 -0.665 0.174 1.00 0.00 N ATOM 202 CA THR A 14 6.193 -0.773 0.972 1.00 0.00 C ATOM 203 C THR A 14 6.493 -2.238 1.291 1.00 0.00 C ATOM 204 O THR A 14 7.640 -2.598 1.556 1.00 0.00 O ATOM 205 CB THR A 14 6.015 0.096 2.219 1.00 0.00 C ATOM 206 OG1 THR A 14 4.813 -0.387 2.811 1.00 0.00 O ATOM 207 CG2 THR A 14 5.702 1.554 1.877 1.00 0.00 C ATOM 0 H THR A 14 4.165 -0.332 0.683 1.00 0.00 H new ATOM 0 HA THR A 14 7.062 -0.408 0.424 1.00 0.00 H new ATOM 0 HB THR A 14 6.921 0.051 2.824 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.072 0.212 2.582 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.585 2.127 2.797 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.519 1.973 1.290 1.00 0.00 H new ATOM 0 HG23 THR A 14 4.778 1.602 1.300 1.00 0.00 H new ATOM 215 N ASP A 15 5.443 -3.046 1.256 1.00 0.00 N ATOM 216 CA ASP A 15 5.579 -4.464 1.537 1.00 0.00 C ATOM 217 C ASP A 15 6.229 -5.158 0.338 1.00 0.00 C ATOM 218 O ASP A 15 6.897 -6.178 0.494 1.00 0.00 O ATOM 219 CB ASP A 15 4.214 -5.112 1.776 1.00 0.00 C ATOM 220 CG ASP A 15 3.623 -4.879 3.168 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.296 -5.081 4.190 1.00 0.00 O ATOM 222 OD2 ASP A 15 2.400 -4.468 3.179 1.00 0.00 O ATOM 0 H ASP A 15 4.494 -2.744 1.037 1.00 0.00 H new ATOM 0 HA ASP A 15 6.191 -4.573 2.432 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.513 -4.733 1.032 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.304 -6.186 1.611 1.00 0.00 H new ATOM 228 N SER A 16 6.009 -4.576 -0.832 1.00 0.00 N ATOM 229 CA SER A 16 6.564 -5.126 -2.057 1.00 0.00 C ATOM 230 C SER A 16 8.062 -4.825 -2.134 1.00 0.00 C ATOM 231 O SER A 16 8.801 -5.510 -2.839 1.00 0.00 O ATOM 232 CB SER A 16 5.846 -4.565 -3.287 1.00 0.00 C ATOM 233 OG SER A 16 5.924 -5.451 -4.400 1.00 0.00 O ATOM 0 H SER A 16 5.454 -3.729 -0.957 1.00 0.00 H new ATOM 0 HA SER A 16 6.417 -6.206 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.800 -4.380 -3.043 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.285 -3.604 -3.557 1.00 0.00 H new ATOM 0 HG SER A 16 5.453 -5.058 -5.164 1.00 0.00 H new ATOM 239 N PHE A 17 8.466 -3.798 -1.399 1.00 0.00 N ATOM 240 CA PHE A 17 9.862 -3.399 -1.375 1.00 0.00 C ATOM 241 C PHE A 17 10.695 -4.368 -0.534 1.00 0.00 C ATOM 242 O PHE A 17 11.909 -4.461 -0.708 1.00 0.00 O ATOM 243 CB PHE A 17 9.918 -2.010 -0.736 1.00 0.00 C ATOM 244 CG PHE A 17 11.174 -1.761 0.103 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.220 -2.178 1.397 1.00 0.00 C ATOM 246 CD2 PHE A 17 12.242 -1.123 -0.445 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.386 -1.948 2.175 1.00 0.00 C ATOM 248 CE2 PHE A 17 13.407 -0.893 0.333 1.00 0.00 C ATOM 249 CZ PHE A 17 13.454 -1.309 1.627 1.00 0.00 C ATOM 0 H PHE A 17 7.850 -3.231 -0.816 1.00 0.00 H new ATOM 0 HA PHE A 17 10.267 -3.399 -2.387 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.864 -1.257 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 17 9.039 -1.876 -0.105 1.00 0.00 H new ATOM 0 HD1 PHE A 17 10.371 -2.684 1.832 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.204 -0.791 -1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 17 12.424 -2.281 3.202 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.256 -0.388 -0.103 1.00 0.00 H new ATOM 0 HZ PHE A 17 14.340 -1.132 2.219 1.00 0.00 H new ATOM 259 N VAL A 18 10.010 -5.066 0.360 1.00 0.00 N ATOM 260 CA VAL A 18 10.673 -6.025 1.228 1.00 0.00 C ATOM 261 C VAL A 18 11.173 -7.204 0.390 1.00 0.00 C ATOM 262 O VAL A 18 12.182 -7.823 0.725 1.00 0.00 O ATOM 263 CB VAL A 18 9.728 -6.450 2.354 1.00 0.00 C ATOM 264 CG1 VAL A 18 10.485 -7.210 3.446 1.00 0.00 C ATOM 265 CG2 VAL A 18 8.991 -5.242 2.937 1.00 0.00 C ATOM 0 H VAL A 18 9.003 -4.987 0.502 1.00 0.00 H new ATOM 0 HA VAL A 18 11.543 -5.573 1.704 1.00 0.00 H new ATOM 0 HB VAL A 18 8.983 -7.124 1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 18 9.791 -7.501 4.235 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.943 -8.102 3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.261 -6.569 3.864 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.326 -5.572 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.715 -4.533 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.406 -4.760 2.154 1.00 0.00 H new ATOM 275 N GLY A 19 10.446 -7.477 -0.683 1.00 0.00 N ATOM 276 CA GLY A 19 10.803 -8.570 -1.571 1.00 0.00 C ATOM 277 C GLY A 19 11.857 -8.128 -2.588 1.00 0.00 C ATOM 278 O GLY A 19 12.310 -8.928 -3.405 1.00 0.00 O ATOM 0 H GLY A 19 9.611 -6.960 -0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.184 -9.408 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.914 -8.924 -2.093 1.00 0.00 H new ATOM 282 N LEU A 20 12.217 -6.856 -2.504 1.00 0.00 N ATOM 283 CA LEU A 20 13.208 -6.298 -3.408 1.00 0.00 C ATOM 284 C LEU A 20 14.599 -6.459 -2.793 1.00 0.00 C ATOM 285 O LEU A 20 15.601 -6.472 -3.508 1.00 0.00 O ATOM 286 CB LEU A 20 12.856 -4.852 -3.763 1.00 0.00 C ATOM 287 CG LEU A 20 12.438 -4.600 -5.213 1.00 0.00 C ATOM 288 CD1 LEU A 20 10.916 -4.669 -5.364 1.00 0.00 C ATOM 289 CD2 LEU A 20 13.004 -3.273 -5.724 1.00 0.00 C ATOM 0 H LEU A 20 11.840 -6.196 -1.824 1.00 0.00 H new ATOM 0 HA LEU A 20 13.211 -6.841 -4.353 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.046 -4.525 -3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.718 -4.224 -3.540 1.00 0.00 H new ATOM 0 HG LEU A 20 12.860 -5.391 -5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.645 -4.486 -6.404 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.565 -5.657 -5.066 1.00 0.00 H new ATOM 0 HD13 LEU A 20 10.453 -3.913 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.692 -3.118 -6.757 1.00 0.00 H new ATOM 0 HD22 LEU A 20 12.631 -2.456 -5.106 1.00 0.00 H new ATOM 0 HD23 LEU A 20 14.093 -3.298 -5.674 1.00 0.00 H new ATOM 301 N MET A 21 14.619 -6.577 -1.473 1.00 0.00 N ATOM 302 CA MET A 21 15.870 -6.736 -0.753 1.00 0.00 C ATOM 303 C MET A 21 16.449 -8.137 -0.964 1.00 0.00 C ATOM 304 O MET A 21 17.664 -8.323 -0.924 1.00 0.00 O ATOM 305 CB MET A 21 15.635 -6.500 0.739 1.00 0.00 C ATOM 306 CG MET A 21 16.058 -5.086 1.144 1.00 0.00 C ATOM 307 SD MET A 21 16.016 -4.922 2.921 1.00 0.00 S ATOM 308 CE MET A 21 14.269 -5.148 3.211 1.00 0.00 C ATOM 0 H MET A 21 13.787 -6.566 -0.883 1.00 0.00 H new ATOM 0 HA MET A 21 16.583 -6.006 -1.136 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.581 -6.649 0.973 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.197 -7.232 1.319 1.00 0.00 H new ATOM 0 HG2 MET A 21 17.062 -4.878 0.775 1.00 0.00 H new ATOM 0 HG3 MET A 21 15.393 -4.353 0.687 1.00 0.00 H new ATOM 0 HE1 MET A 21 13.939 -4.465 3.993 1.00 0.00 H new ATOM 0 HE2 MET A 21 13.718 -4.942 2.293 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.082 -6.175 3.524 1.00 0.00 H new TER 318 MET A 21