USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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+ -130:sc= 0.359 (180deg=-0.653) USER MOD Single : A 6 HIS : no HE2:sc= -2.39 K(o=-2.4,f=-4.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.58 K(o=-0.58,f=-3!) USER MOD Single : A 14 HIS : no HD1:sc= -0.8 K(o=-0.8,f=-2.3) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.23 K(o=-1.2,f=-9.8!) USER MOD Single : A 28 LYS NZ :NH3+ -152:sc= 0.536 (180deg=0.165) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.214 -19.735 4.797 1.00 0.00 N ATOM 2 CA ASP A 1 -10.567 -20.944 4.210 1.00 0.00 C ATOM 3 C ASP A 1 -10.508 -20.810 2.683 1.00 0.00 C ATOM 4 O ASP A 1 -11.448 -20.344 2.068 1.00 0.00 O ATOM 5 CB ASP A 1 -11.370 -22.205 4.563 1.00 0.00 C ATOM 6 CG ASP A 1 -11.334 -22.420 6.085 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.199 -21.854 6.735 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.442 -23.135 6.514 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.621 -19.363 5.566 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.323 -19.008 4.061 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.149 -19.990 5.173 1.00 0.00 H new ATOM 0 HA ASP A 1 -9.560 -21.028 4.618 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.400 -22.101 4.223 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -10.951 -23.072 4.052 1.00 0.00 H new ATOM 15 N ALA A 2 -9.395 -21.227 2.129 1.00 0.00 N ATOM 16 CA ALA A 2 -9.168 -21.170 0.649 1.00 0.00 C ATOM 17 C ALA A 2 -9.248 -19.722 0.126 1.00 0.00 C ATOM 18 O ALA A 2 -10.070 -19.383 -0.703 1.00 0.00 O ATOM 19 CB ALA A 2 -10.226 -22.066 -0.051 1.00 0.00 C ATOM 0 H ALA A 2 -8.613 -21.615 2.656 1.00 0.00 H new ATOM 0 HA ALA A 2 -8.166 -21.537 0.425 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -10.073 -22.034 -1.130 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.123 -23.093 0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.226 -21.701 0.185 1.00 0.00 H new ATOM 25 N GLU A 3 -8.363 -18.907 0.643 1.00 0.00 N ATOM 26 CA GLU A 3 -8.299 -17.460 0.249 1.00 0.00 C ATOM 27 C GLU A 3 -7.534 -17.272 -1.077 1.00 0.00 C ATOM 28 O GLU A 3 -6.824 -16.304 -1.274 1.00 0.00 O ATOM 29 CB GLU A 3 -7.609 -16.687 1.408 1.00 0.00 C ATOM 30 CG GLU A 3 -8.619 -16.378 2.542 1.00 0.00 C ATOM 31 CD GLU A 3 -9.368 -17.652 2.979 1.00 0.00 C ATOM 32 OE1 GLU A 3 -8.729 -18.476 3.611 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.541 -17.727 2.650 1.00 0.00 O ATOM 0 H GLU A 3 -7.668 -19.186 1.335 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.305 -17.073 0.083 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.782 -17.277 1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.185 -15.757 1.029 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.093 -15.951 3.396 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.335 -15.630 2.202 1.00 0.00 H new ATOM 40 N PHE A 4 -7.717 -18.226 -1.951 1.00 0.00 N ATOM 41 CA PHE A 4 -7.058 -18.213 -3.291 1.00 0.00 C ATOM 42 C PHE A 4 -7.880 -19.037 -4.283 1.00 0.00 C ATOM 43 O PHE A 4 -7.426 -19.350 -5.365 1.00 0.00 O ATOM 44 CB PHE A 4 -5.626 -18.795 -3.145 1.00 0.00 C ATOM 45 CG PHE A 4 -5.675 -20.041 -2.241 1.00 0.00 C ATOM 46 CD1 PHE A 4 -5.964 -21.284 -2.773 1.00 0.00 C ATOM 47 CD2 PHE A 4 -5.439 -19.928 -0.882 1.00 0.00 C ATOM 48 CE1 PHE A 4 -6.017 -22.396 -1.959 1.00 0.00 C ATOM 49 CE2 PHE A 4 -5.490 -21.039 -0.069 1.00 0.00 C ATOM 50 CZ PHE A 4 -5.780 -22.275 -0.607 1.00 0.00 C ATOM 0 H PHE A 4 -8.313 -19.037 -1.787 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.996 -17.193 -3.670 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.226 -19.057 -4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.958 -18.047 -2.717 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.149 -21.385 -3.832 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -5.213 -18.962 -0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.245 -23.363 -2.382 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.303 -20.942 0.990 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.821 -23.146 0.030 1.00 0.00 H new ATOM 60 N ARG A 5 -9.079 -19.338 -3.855 1.00 0.00 N ATOM 61 CA ARG A 5 -10.058 -20.139 -4.650 1.00 0.00 C ATOM 62 C ARG A 5 -10.555 -19.368 -5.890 1.00 0.00 C ATOM 63 O ARG A 5 -11.684 -18.918 -5.958 1.00 0.00 O ATOM 64 CB ARG A 5 -11.226 -20.499 -3.702 1.00 0.00 C ATOM 65 CG ARG A 5 -12.103 -21.614 -4.318 1.00 0.00 C ATOM 66 CD ARG A 5 -13.378 -21.796 -3.465 1.00 0.00 C ATOM 67 NE ARG A 5 -14.168 -20.524 -3.508 1.00 0.00 N ATOM 68 CZ ARG A 5 -14.948 -20.220 -4.517 1.00 0.00 C ATOM 69 NH1 ARG A 5 -15.072 -21.027 -5.535 1.00 0.00 N ATOM 70 NH2 ARG A 5 -15.592 -19.086 -4.465 1.00 0.00 N ATOM 0 H ARG A 5 -9.434 -19.047 -2.944 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.583 -21.042 -5.034 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -10.833 -20.828 -2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.833 -19.614 -3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.372 -21.356 -5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.544 -22.549 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.974 -22.624 -3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -13.113 -22.042 -2.437 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.097 -19.873 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.558 -21.908 -5.553 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -15.683 -20.777 -6.313 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -15.479 -18.472 -3.659 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.208 -18.814 -5.231 1.00 0.00 H new ATOM 84 N HIS A 6 -9.660 -19.249 -6.837 1.00 0.00 N ATOM 85 CA HIS A 6 -9.929 -18.538 -8.124 1.00 0.00 C ATOM 86 C HIS A 6 -8.694 -18.636 -9.036 1.00 0.00 C ATOM 87 O HIS A 6 -8.809 -18.473 -10.236 1.00 0.00 O ATOM 88 CB HIS A 6 -10.254 -17.032 -7.862 1.00 0.00 C ATOM 89 CG HIS A 6 -9.601 -16.516 -6.571 1.00 0.00 C ATOM 90 ND1 HIS A 6 -10.190 -16.445 -5.422 1.00 0.00 N ATOM 91 CD2 HIS A 6 -8.327 -16.038 -6.329 1.00 0.00 C ATOM 92 CE1 HIS A 6 -9.372 -15.967 -4.540 1.00 0.00 C ATOM 93 NE2 HIS A 6 -8.201 -15.700 -5.062 1.00 0.00 N ATOM 0 H HIS A 6 -8.717 -19.631 -6.767 1.00 0.00 H new ATOM 0 HA HIS A 6 -10.786 -19.008 -8.606 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -9.909 -16.435 -8.706 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -11.334 -16.900 -7.799 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -11.154 -16.724 -5.238 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -7.547 -15.954 -7.071 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -9.624 -15.808 -3.502 1.00 0.00 H new ATOM 101 N ASP A 7 -7.553 -18.896 -8.438 1.00 0.00 N ATOM 102 CA ASP A 7 -6.262 -19.025 -9.185 1.00 0.00 C ATOM 103 C ASP A 7 -5.951 -17.719 -9.933 1.00 0.00 C ATOM 104 O ASP A 7 -5.576 -17.712 -11.090 1.00 0.00 O ATOM 105 CB ASP A 7 -6.381 -20.226 -10.171 1.00 0.00 C ATOM 106 CG ASP A 7 -4.973 -20.744 -10.517 1.00 0.00 C ATOM 107 OD1 ASP A 7 -4.473 -21.524 -9.723 1.00 0.00 O ATOM 108 OD2 ASP A 7 -4.477 -20.331 -11.553 1.00 0.00 O ATOM 0 H ASP A 7 -7.463 -19.028 -7.431 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.440 -19.209 -8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.973 -21.023 -9.721 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.900 -19.916 -11.078 1.00 0.00 H new ATOM 113 N SER A 8 -6.126 -16.641 -9.213 1.00 0.00 N ATOM 114 CA SER A 8 -5.870 -15.287 -9.787 1.00 0.00 C ATOM 115 C SER A 8 -4.371 -15.071 -10.042 1.00 0.00 C ATOM 116 O SER A 8 -3.990 -14.418 -10.995 1.00 0.00 O ATOM 117 CB SER A 8 -6.396 -14.224 -8.800 1.00 0.00 C ATOM 118 OG SER A 8 -6.127 -12.978 -9.429 1.00 0.00 O ATOM 0 H SER A 8 -6.439 -16.642 -8.242 1.00 0.00 H new ATOM 0 HA SER A 8 -6.386 -15.201 -10.743 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.462 -14.351 -8.614 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.893 -14.297 -7.836 1.00 0.00 H new ATOM 0 HG SER A 8 -6.438 -12.248 -8.855 1.00 0.00 H new ATOM 124 N GLY A 9 -3.579 -15.634 -9.166 1.00 0.00 N ATOM 125 CA GLY A 9 -2.091 -15.519 -9.267 1.00 0.00 C ATOM 126 C GLY A 9 -1.635 -14.244 -8.549 1.00 0.00 C ATOM 127 O GLY A 9 -0.807 -14.290 -7.660 1.00 0.00 O ATOM 0 H GLY A 9 -3.907 -16.180 -8.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.616 -16.392 -8.820 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.787 -15.490 -10.313 1.00 0.00 H new ATOM 131 N TYR A 10 -2.203 -13.141 -8.969 1.00 0.00 N ATOM 132 CA TYR A 10 -1.872 -11.812 -8.375 1.00 0.00 C ATOM 133 C TYR A 10 -2.863 -10.759 -8.895 1.00 0.00 C ATOM 134 O TYR A 10 -3.552 -10.973 -9.875 1.00 0.00 O ATOM 135 CB TYR A 10 -0.423 -11.397 -8.773 1.00 0.00 C ATOM 136 CG TYR A 10 0.436 -10.941 -7.568 1.00 0.00 C ATOM 137 CD1 TYR A 10 -0.106 -10.376 -6.420 1.00 0.00 C ATOM 138 CD2 TYR A 10 1.808 -11.093 -7.635 1.00 0.00 C ATOM 139 CE1 TYR A 10 0.704 -9.979 -5.379 1.00 0.00 C ATOM 140 CE2 TYR A 10 2.616 -10.694 -6.591 1.00 0.00 C ATOM 141 CZ TYR A 10 2.070 -10.134 -5.456 1.00 0.00 C ATOM 142 OH TYR A 10 2.880 -9.735 -4.413 1.00 0.00 O ATOM 0 H TYR A 10 -2.897 -13.107 -9.715 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.941 -11.879 -7.289 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.067 -12.239 -9.262 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.471 -10.589 -9.503 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.175 -10.247 -6.343 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.253 -11.530 -8.517 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.264 -9.542 -4.495 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.686 -10.821 -6.663 1.00 0.00 H new ATOM 0 HH TYR A 10 3.816 -9.920 -4.637 1.00 0.00 H new ATOM 152 N GLU A 11 -2.892 -9.649 -8.204 1.00 0.00 N ATOM 153 CA GLU A 11 -3.787 -8.509 -8.555 1.00 0.00 C ATOM 154 C GLU A 11 -3.406 -7.334 -7.655 1.00 0.00 C ATOM 155 O GLU A 11 -3.722 -7.304 -6.481 1.00 0.00 O ATOM 156 CB GLU A 11 -5.272 -8.919 -8.323 1.00 0.00 C ATOM 157 CG GLU A 11 -6.213 -7.689 -8.423 1.00 0.00 C ATOM 158 CD GLU A 11 -6.143 -7.055 -9.825 1.00 0.00 C ATOM 159 OE1 GLU A 11 -5.266 -6.228 -10.010 1.00 0.00 O ATOM 160 OE2 GLU A 11 -6.973 -7.431 -10.636 1.00 0.00 O ATOM 0 H GLU A 11 -2.311 -9.482 -7.382 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.675 -8.230 -9.603 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.566 -9.666 -9.060 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.376 -9.381 -7.341 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.238 -7.992 -8.207 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.934 -6.951 -7.671 1.00 0.00 H new ATOM 167 N VAL A 12 -2.725 -6.402 -8.263 1.00 0.00 N ATOM 168 CA VAL A 12 -2.270 -5.182 -7.547 1.00 0.00 C ATOM 169 C VAL A 12 -3.438 -4.192 -7.501 1.00 0.00 C ATOM 170 O VAL A 12 -3.712 -3.583 -6.484 1.00 0.00 O ATOM 171 CB VAL A 12 -1.075 -4.609 -8.313 1.00 0.00 C ATOM 172 CG1 VAL A 12 -0.674 -3.219 -7.756 1.00 0.00 C ATOM 173 CG2 VAL A 12 0.124 -5.576 -8.195 1.00 0.00 C ATOM 0 H VAL A 12 -2.460 -6.438 -9.247 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.961 -5.396 -6.524 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.359 -4.493 -9.359 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.177 -2.834 -8.317 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.514 -2.532 -7.854 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.403 -3.313 -6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.975 -5.168 -8.740 1.00 0.00 H new ATOM 0 HG22 VAL A 12 0.391 -5.699 -7.145 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.147 -6.544 -8.616 1.00 0.00 H new ATOM 183 N HIS A 13 -4.082 -4.083 -8.636 1.00 0.00 N ATOM 184 CA HIS A 13 -5.257 -3.174 -8.819 1.00 0.00 C ATOM 185 C HIS A 13 -4.916 -1.723 -8.428 1.00 0.00 C ATOM 186 O HIS A 13 -5.762 -0.975 -7.976 1.00 0.00 O ATOM 187 CB HIS A 13 -6.431 -3.733 -7.954 1.00 0.00 C ATOM 188 CG HIS A 13 -7.694 -3.862 -8.814 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.767 -4.494 -9.939 1.00 0.00 N ATOM 190 CD2 HIS A 13 -8.973 -3.372 -8.616 1.00 0.00 C ATOM 191 CE1 HIS A 13 -8.971 -4.414 -10.409 1.00 0.00 C ATOM 192 NE2 HIS A 13 -9.755 -3.725 -9.617 1.00 0.00 N ATOM 0 H HIS A 13 -3.832 -4.607 -9.475 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.545 -3.147 -9.870 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.160 -4.705 -7.541 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.621 -3.070 -7.110 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.285 -2.785 -7.765 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.290 -4.860 -11.339 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.744 -3.511 -9.745 1.00 0.00 H new ATOM 200 N HIS A 14 -3.666 -1.376 -8.624 1.00 0.00 N ATOM 201 CA HIS A 14 -3.182 -0.007 -8.295 1.00 0.00 C ATOM 202 C HIS A 14 -1.927 0.321 -9.117 1.00 0.00 C ATOM 203 O HIS A 14 -0.864 -0.234 -8.907 1.00 0.00 O ATOM 204 CB HIS A 14 -2.869 0.060 -6.783 1.00 0.00 C ATOM 205 CG HIS A 14 -2.794 1.520 -6.305 1.00 0.00 C ATOM 206 ND1 HIS A 14 -2.540 1.875 -5.089 1.00 0.00 N ATOM 207 CD2 HIS A 14 -2.962 2.721 -6.978 1.00 0.00 C ATOM 208 CE1 HIS A 14 -2.547 3.167 -4.997 1.00 0.00 C ATOM 209 NE2 HIS A 14 -2.805 3.734 -6.149 1.00 0.00 N ATOM 0 H HIS A 14 -2.953 -1.998 -9.005 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.950 0.726 -8.541 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.639 -0.471 -6.224 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.923 -0.443 -6.580 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.189 2.813 -8.030 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.363 3.710 -4.082 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.870 4.730 -6.357 1.00 0.00 H new ATOM 217 N GLN A 15 -2.103 1.236 -10.039 1.00 0.00 N ATOM 218 CA GLN A 15 -0.983 1.673 -10.930 1.00 0.00 C ATOM 219 C GLN A 15 -0.127 2.747 -10.233 1.00 0.00 C ATOM 220 O GLN A 15 0.139 3.810 -10.763 1.00 0.00 O ATOM 221 CB GLN A 15 -1.601 2.212 -12.238 1.00 0.00 C ATOM 222 CG GLN A 15 -2.335 1.063 -12.961 1.00 0.00 C ATOM 223 CD GLN A 15 -2.980 1.606 -14.241 1.00 0.00 C ATOM 224 OE1 GLN A 15 -2.480 1.421 -15.333 1.00 0.00 O ATOM 225 NE2 GLN A 15 -4.091 2.283 -14.150 1.00 0.00 N ATOM 0 H GLN A 15 -2.991 1.706 -10.214 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.324 0.834 -11.153 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.296 3.023 -12.019 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.822 2.624 -12.880 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.635 0.263 -13.203 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.096 0.634 -12.309 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.517 2.443 -13.237 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.533 2.653 -14.991 1.00 0.00 H new ATOM 234 N PHE A 16 0.271 2.399 -9.038 1.00 0.00 N ATOM 235 CA PHE A 16 1.114 3.269 -8.169 1.00 0.00 C ATOM 236 C PHE A 16 2.214 2.343 -7.659 1.00 0.00 C ATOM 237 O PHE A 16 3.389 2.641 -7.738 1.00 0.00 O ATOM 238 CB PHE A 16 0.257 3.806 -7.011 1.00 0.00 C ATOM 239 CG PHE A 16 1.154 4.495 -5.970 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.562 5.805 -6.151 1.00 0.00 C ATOM 241 CD2 PHE A 16 1.568 3.811 -4.842 1.00 0.00 C ATOM 242 CE1 PHE A 16 2.370 6.419 -5.217 1.00 0.00 C ATOM 243 CE2 PHE A 16 2.376 4.425 -3.908 1.00 0.00 C ATOM 244 CZ PHE A 16 2.778 5.730 -4.095 1.00 0.00 C ATOM 0 H PHE A 16 0.033 1.504 -8.611 1.00 0.00 H new ATOM 0 HA PHE A 16 1.527 4.134 -8.688 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.482 4.512 -7.391 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.293 2.989 -6.545 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.246 6.350 -7.028 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.256 2.788 -4.691 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.684 7.442 -5.365 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.694 3.883 -3.030 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.411 6.212 -3.364 1.00 0.00 H new ATOM 254 N LEU A 17 1.769 1.224 -7.149 1.00 0.00 N ATOM 255 CA LEU A 17 2.699 0.201 -6.607 1.00 0.00 C ATOM 256 C LEU A 17 3.427 -0.354 -7.816 1.00 0.00 C ATOM 257 O LEU A 17 4.634 -0.489 -7.831 1.00 0.00 O ATOM 258 CB LEU A 17 1.890 -0.899 -5.894 1.00 0.00 C ATOM 259 CG LEU A 17 1.444 -0.375 -4.500 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.011 0.129 -4.564 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.540 -1.511 -3.459 1.00 0.00 C ATOM 0 H LEU A 17 0.782 0.976 -7.086 1.00 0.00 H new ATOM 0 HA LEU A 17 3.399 0.609 -5.878 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.019 -1.172 -6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.495 -1.799 -5.782 1.00 0.00 H new ATOM 0 HG LEU A 17 2.099 0.446 -4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.313 0.494 -3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.084 0.939 -5.290 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.666 -0.688 -4.865 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.226 -1.138 -2.484 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.892 -2.335 -3.758 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.570 -1.863 -3.399 1.00 0.00 H new ATOM 273 N VAL A 18 2.645 -0.655 -8.818 1.00 0.00 N ATOM 274 CA VAL A 18 3.229 -1.205 -10.070 1.00 0.00 C ATOM 275 C VAL A 18 4.085 -0.112 -10.707 1.00 0.00 C ATOM 276 O VAL A 18 5.138 -0.388 -11.242 1.00 0.00 O ATOM 277 CB VAL A 18 2.049 -1.654 -10.974 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.377 -1.560 -12.484 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.768 -3.122 -10.622 1.00 0.00 C ATOM 0 H VAL A 18 1.631 -0.544 -8.822 1.00 0.00 H new ATOM 0 HA VAL A 18 3.871 -2.069 -9.899 1.00 0.00 H new ATOM 0 HB VAL A 18 1.196 -0.999 -10.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.514 -1.887 -13.065 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.617 -0.528 -12.741 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.231 -2.199 -12.711 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.943 -3.491 -11.231 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.658 -3.720 -10.817 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.503 -3.199 -9.568 1.00 0.00 H new ATOM 289 N PHE A 19 3.609 1.103 -10.618 1.00 0.00 N ATOM 290 CA PHE A 19 4.367 2.255 -11.204 1.00 0.00 C ATOM 291 C PHE A 19 5.786 2.284 -10.619 1.00 0.00 C ATOM 292 O PHE A 19 6.757 2.538 -11.305 1.00 0.00 O ATOM 293 CB PHE A 19 3.630 3.563 -10.870 1.00 0.00 C ATOM 294 CG PHE A 19 4.046 4.649 -11.877 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.226 5.353 -11.705 1.00 0.00 C ATOM 296 CD2 PHE A 19 3.247 4.933 -12.969 1.00 0.00 C ATOM 297 CE1 PHE A 19 5.600 6.323 -12.610 1.00 0.00 C ATOM 298 CE2 PHE A 19 3.621 5.904 -13.875 1.00 0.00 C ATOM 299 CZ PHE A 19 4.797 6.600 -13.696 1.00 0.00 C ATOM 0 H PHE A 19 2.729 1.350 -10.166 1.00 0.00 H new ATOM 0 HA PHE A 19 4.433 2.145 -12.286 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.552 3.407 -10.909 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.869 3.880 -9.855 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.858 5.140 -10.855 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.324 4.391 -13.114 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.523 6.866 -12.468 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.991 6.119 -14.726 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.089 7.361 -14.405 1.00 0.00 H new ATOM 309 N PHE A 20 5.838 2.005 -9.345 1.00 0.00 N ATOM 310 CA PHE A 20 7.109 1.981 -8.589 1.00 0.00 C ATOM 311 C PHE A 20 7.917 0.790 -9.082 1.00 0.00 C ATOM 312 O PHE A 20 9.059 0.934 -9.451 1.00 0.00 O ATOM 313 CB PHE A 20 6.758 1.863 -7.086 1.00 0.00 C ATOM 314 CG PHE A 20 7.922 2.324 -6.194 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.376 3.631 -6.245 1.00 0.00 C ATOM 316 CD2 PHE A 20 8.530 1.437 -5.324 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.419 4.042 -5.440 1.00 0.00 C ATOM 318 CE2 PHE A 20 9.573 1.847 -4.519 1.00 0.00 C ATOM 319 CZ PHE A 20 10.018 3.150 -4.577 1.00 0.00 C ATOM 0 H PHE A 20 5.016 1.785 -8.782 1.00 0.00 H new ATOM 0 HA PHE A 20 7.703 2.883 -8.734 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.874 2.463 -6.870 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.506 0.829 -6.851 1.00 0.00 H new ATOM 0 HD1 PHE A 20 7.910 4.334 -6.920 1.00 0.00 H new ATOM 0 HD2 PHE A 20 8.185 0.415 -5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.766 5.064 -5.486 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.041 1.146 -3.843 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.835 3.471 -3.947 1.00 0.00 H new ATOM 329 N ALA A 21 7.291 -0.352 -9.088 1.00 0.00 N ATOM 330 CA ALA A 21 7.957 -1.606 -9.540 1.00 0.00 C ATOM 331 C ALA A 21 8.660 -1.484 -10.892 1.00 0.00 C ATOM 332 O ALA A 21 9.813 -1.837 -11.031 1.00 0.00 O ATOM 333 CB ALA A 21 6.885 -2.686 -9.585 1.00 0.00 C ATOM 0 H ALA A 21 6.322 -0.472 -8.792 1.00 0.00 H new ATOM 0 HA ALA A 21 8.753 -1.850 -8.837 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.329 -3.626 -9.912 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.456 -2.814 -8.591 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.102 -2.392 -10.284 1.00 0.00 H new ATOM 339 N GLU A 22 7.922 -0.981 -11.838 1.00 0.00 N ATOM 340 CA GLU A 22 8.431 -0.785 -13.230 1.00 0.00 C ATOM 341 C GLU A 22 9.636 0.161 -13.311 1.00 0.00 C ATOM 342 O GLU A 22 10.526 -0.031 -14.117 1.00 0.00 O ATOM 343 CB GLU A 22 7.289 -0.226 -14.088 1.00 0.00 C ATOM 344 CG GLU A 22 6.125 -1.239 -14.126 1.00 0.00 C ATOM 345 CD GLU A 22 4.858 -0.571 -14.685 1.00 0.00 C ATOM 346 OE1 GLU A 22 4.381 0.337 -14.023 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.434 -1.009 -15.742 1.00 0.00 O ATOM 0 H GLU A 22 6.955 -0.687 -11.703 1.00 0.00 H new ATOM 0 HA GLU A 22 8.772 -1.754 -13.594 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.945 0.724 -13.679 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.644 -0.027 -15.099 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.397 -2.094 -14.745 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.932 -1.620 -13.123 1.00 0.00 H new ATOM 354 N ASP A 23 9.612 1.149 -12.458 1.00 0.00 N ATOM 355 CA ASP A 23 10.700 2.171 -12.402 1.00 0.00 C ATOM 356 C ASP A 23 11.941 1.745 -11.603 1.00 0.00 C ATOM 357 O ASP A 23 13.057 1.787 -12.085 1.00 0.00 O ATOM 358 CB ASP A 23 10.077 3.458 -11.805 1.00 0.00 C ATOM 359 CG ASP A 23 11.170 4.473 -11.415 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.624 5.157 -12.318 1.00 0.00 O ATOM 361 OD2 ASP A 23 11.487 4.502 -10.236 1.00 0.00 O ATOM 0 H ASP A 23 8.864 1.295 -11.780 1.00 0.00 H new ATOM 0 HA ASP A 23 11.076 2.324 -13.414 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.400 3.909 -12.531 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.482 3.205 -10.928 1.00 0.00 H new ATOM 366 N VAL A 24 11.671 1.349 -10.395 1.00 0.00 N ATOM 367 CA VAL A 24 12.706 0.896 -9.423 1.00 0.00 C ATOM 368 C VAL A 24 13.341 -0.433 -9.851 1.00 0.00 C ATOM 369 O VAL A 24 14.551 -0.558 -9.876 1.00 0.00 O ATOM 370 CB VAL A 24 12.040 0.748 -8.032 1.00 0.00 C ATOM 371 CG1 VAL A 24 13.121 0.675 -6.932 1.00 0.00 C ATOM 372 CG2 VAL A 24 11.040 1.909 -7.709 1.00 0.00 C ATOM 0 H VAL A 24 10.723 1.319 -10.021 1.00 0.00 H new ATOM 0 HA VAL A 24 13.505 1.636 -9.385 1.00 0.00 H new ATOM 0 HB VAL A 24 11.464 -0.177 -8.056 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.643 0.571 -5.958 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.767 -0.184 -7.113 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.718 1.587 -6.947 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.605 1.751 -6.722 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.571 2.861 -7.723 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.247 1.925 -8.457 1.00 0.00 H new ATOM 382 N GLY A 25 12.495 -1.378 -10.173 1.00 0.00 N ATOM 383 CA GLY A 25 12.962 -2.730 -10.607 1.00 0.00 C ATOM 384 C GLY A 25 12.789 -2.925 -12.115 1.00 0.00 C ATOM 385 O GLY A 25 11.907 -2.353 -12.727 1.00 0.00 O ATOM 0 H GLY A 25 11.481 -1.267 -10.153 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.011 -2.857 -10.341 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.403 -3.498 -10.073 1.00 0.00 H new ATOM 389 N SER A 26 13.653 -3.741 -12.662 1.00 0.00 N ATOM 390 CA SER A 26 13.624 -4.045 -14.123 1.00 0.00 C ATOM 391 C SER A 26 12.685 -5.233 -14.403 1.00 0.00 C ATOM 392 O SER A 26 12.911 -6.013 -15.309 1.00 0.00 O ATOM 393 CB SER A 26 15.063 -4.367 -14.575 1.00 0.00 C ATOM 394 OG SER A 26 15.786 -3.176 -14.295 1.00 0.00 O ATOM 0 H SER A 26 14.392 -4.219 -12.146 1.00 0.00 H new ATOM 0 HA SER A 26 13.246 -3.188 -14.679 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.471 -5.219 -14.031 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.102 -4.618 -15.635 1.00 0.00 H new ATOM 0 HG SER A 26 16.724 -3.294 -14.553 1.00 0.00 H new ATOM 400 N ASN A 27 11.648 -5.327 -13.606 1.00 0.00 N ATOM 401 CA ASN A 27 10.640 -6.427 -13.752 1.00 0.00 C ATOM 402 C ASN A 27 10.006 -6.403 -15.150 1.00 0.00 C ATOM 403 O ASN A 27 9.714 -7.434 -15.725 1.00 0.00 O ATOM 404 CB ASN A 27 9.549 -6.252 -12.664 1.00 0.00 C ATOM 405 CG ASN A 27 8.868 -4.875 -12.769 1.00 0.00 C ATOM 406 OD1 ASN A 27 9.509 -3.853 -12.908 1.00 0.00 O ATOM 407 ND2 ASN A 27 7.566 -4.802 -12.706 1.00 0.00 N ATOM 0 H ASN A 27 11.453 -4.676 -12.846 1.00 0.00 H new ATOM 0 HA ASN A 27 11.136 -7.390 -13.627 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.801 -7.038 -12.766 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.996 -6.364 -11.676 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.102 -3.896 -12.773 1.00 0.00 H new ATOM 0 HD22 ASN A 27 7.013 -5.651 -12.589 1.00 0.00 H new ATOM 414 N LYS A 28 9.823 -5.204 -15.634 1.00 0.00 N ATOM 415 CA LYS A 28 9.219 -4.976 -16.983 1.00 0.00 C ATOM 416 C LYS A 28 9.528 -3.543 -17.472 1.00 0.00 C ATOM 417 O LYS A 28 9.517 -3.375 -18.680 1.00 0.00 O ATOM 418 CB LYS A 28 7.687 -5.194 -16.891 1.00 0.00 C ATOM 419 CG LYS A 28 7.057 -4.137 -15.954 1.00 0.00 C ATOM 420 CD LYS A 28 5.736 -4.657 -15.344 1.00 0.00 C ATOM 421 CE LYS A 28 4.542 -4.330 -16.273 1.00 0.00 C ATOM 422 NZ LYS A 28 3.406 -3.779 -15.480 1.00 0.00 N ATOM 423 OXT LYS A 28 9.756 -2.698 -16.619 1.00 0.00 O ATOM 0 H LYS A 28 10.073 -4.349 -15.138 1.00 0.00 H new ATOM 0 HA LYS A 28 9.645 -5.679 -17.698 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.241 -5.124 -17.883 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.476 -6.196 -16.517 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.757 -3.889 -15.157 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.869 -3.219 -16.510 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.799 -5.734 -15.190 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.577 -4.204 -14.366 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.849 -3.609 -17.031 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.224 -5.230 -16.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.509 -4.000 -15.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.406 -4.205 -14.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.509 -2.747 -15.396 1.00 0.00 H new TER 437 LYS A 28