USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 258 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 Set 1.1: A 20 ASN : amide:sc= 1.88 K(o=3,f=-5.1!) USER MOD Set 1.2: A 23 THR OG1 : rot -61:sc= 1.1 USER MOD Single : A 1 LYS N :NH3+ 161:sc= 1.99 (180deg=1.51) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= 0.172 (180deg=-0.441) USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.18) USER MOD Single : A 10 MET CE :methyl -175:sc= 0 (180deg=-0.0372) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 15 THR OG1 : rot 8:sc= 1.11 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.21 K(o=-0.21,f=-1.8) USER MOD Single : A 24 ASN : amide:sc= 0.211 X(o=0.21,f=0) USER MOD Single : A 26 SER OG : rot -2:sc= 0.975 USER MOD Single : A 27 GLN : amide:sc= 1.29 K(o=1.3,f=-0.026) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.262 -0.550 -0.985 1.00 0.00 N ATOM 2 CA LYS A 1 -10.614 -1.854 -0.729 1.00 0.00 C ATOM 3 C LYS A 1 -9.654 -2.201 -1.858 1.00 0.00 C ATOM 4 O LYS A 1 -9.899 -1.794 -2.990 1.00 0.00 O ATOM 5 CB LYS A 1 -11.646 -2.981 -0.525 1.00 0.00 C ATOM 6 CG LYS A 1 -11.107 -4.045 0.447 1.00 0.00 C ATOM 7 CD LYS A 1 -12.200 -4.804 1.223 1.00 0.00 C ATOM 8 CE LYS A 1 -12.618 -4.099 2.528 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.526 -2.949 2.314 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.123 -0.471 -0.407 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.606 0.218 -0.737 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.513 -0.479 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.049 -1.763 0.198 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.575 -2.564 -0.136 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.881 -3.443 -1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.510 -4.764 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.439 -3.563 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.075 -4.921 0.584 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.841 -5.806 1.458 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.107 -4.821 3.181 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.724 -3.754 3.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.606 -2.401 3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.145 -2.341 1.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.466 -3.296 2.036 1.00 0.00 H new ATOM 25 N LEU A 2 -8.603 -2.974 -1.558 1.00 0.00 N ATOM 26 CA LEU A 2 -7.696 -3.554 -2.554 1.00 0.00 C ATOM 27 C LEU A 2 -8.479 -4.315 -3.652 1.00 0.00 C ATOM 28 O LEU A 2 -9.220 -5.239 -3.310 1.00 0.00 O ATOM 29 CB LEU A 2 -6.628 -4.435 -1.870 1.00 0.00 C ATOM 30 CG LEU A 2 -7.130 -5.450 -0.815 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.329 -6.749 -0.898 1.00 0.00 C ATOM 32 CD2 LEU A 2 -6.968 -4.915 0.615 1.00 0.00 C ATOM 0 H LEU A 2 -8.355 -3.218 -0.599 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.170 -2.743 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.096 -4.986 -2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.902 -3.778 -1.391 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.185 -5.621 -1.031 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.696 -7.451 -0.149 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.444 -7.185 -1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.275 -6.539 -0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.332 -5.658 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.915 -4.712 0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.542 -3.995 0.726 1.00 0.00 H new ATOM 44 N PRO A 3 -8.375 -3.930 -4.943 1.00 0.00 N ATOM 45 CA PRO A 3 -9.083 -4.605 -6.035 1.00 0.00 C ATOM 46 C PRO A 3 -8.652 -6.076 -6.242 1.00 0.00 C ATOM 47 O PRO A 3 -7.617 -6.499 -5.717 1.00 0.00 O ATOM 48 CB PRO A 3 -8.812 -3.768 -7.297 1.00 0.00 C ATOM 49 CG PRO A 3 -8.336 -2.416 -6.779 1.00 0.00 C ATOM 50 CD PRO A 3 -7.677 -2.753 -5.446 1.00 0.00 C ATOM 0 HA PRO A 3 -10.145 -4.666 -5.798 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.057 -4.237 -7.927 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.712 -3.664 -7.902 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.632 -1.949 -7.467 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.166 -1.721 -6.651 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.614 -2.955 -5.576 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.761 -1.921 -4.747 1.00 0.00 H new ATOM 58 N PRO A 4 -9.388 -6.852 -7.066 1.00 0.00 N ATOM 59 CA PRO A 4 -9.017 -8.212 -7.461 1.00 0.00 C ATOM 60 C PRO A 4 -7.546 -8.346 -7.879 1.00 0.00 C ATOM 61 O PRO A 4 -7.061 -7.626 -8.754 1.00 0.00 O ATOM 62 CB PRO A 4 -9.975 -8.592 -8.596 1.00 0.00 C ATOM 63 CG PRO A 4 -11.225 -7.780 -8.269 1.00 0.00 C ATOM 64 CD PRO A 4 -10.647 -6.485 -7.702 1.00 0.00 C ATOM 0 HA PRO A 4 -9.108 -8.890 -6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.568 -8.332 -9.573 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.180 -9.662 -8.611 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.833 -7.598 -9.155 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.861 -8.290 -7.546 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.486 -5.751 -8.492 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.331 -6.034 -6.983 1.00 0.00 H new ATOM 72 N GLY A 5 -6.829 -9.259 -7.217 1.00 0.00 N ATOM 73 CA GLY A 5 -5.416 -9.527 -7.476 1.00 0.00 C ATOM 74 C GLY A 5 -4.430 -8.594 -6.770 1.00 0.00 C ATOM 75 O GLY A 5 -3.229 -8.779 -6.945 1.00 0.00 O ATOM 0 H GLY A 5 -7.222 -9.840 -6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.198 -10.552 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.243 -9.465 -8.550 1.00 0.00 H new ATOM 79 N TRP A 6 -4.883 -7.594 -6.004 1.00 0.00 N ATOM 80 CA TRP A 6 -3.996 -6.741 -5.204 1.00 0.00 C ATOM 81 C TRP A 6 -3.760 -7.277 -3.785 1.00 0.00 C ATOM 82 O TRP A 6 -4.510 -8.103 -3.271 1.00 0.00 O ATOM 83 CB TRP A 6 -4.506 -5.298 -5.228 1.00 0.00 C ATOM 84 CG TRP A 6 -4.422 -4.648 -6.577 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.303 -4.814 -7.589 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.384 -3.765 -7.097 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.920 -4.048 -8.672 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.735 -3.386 -8.427 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.170 -3.262 -6.585 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.935 -2.535 -9.204 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.354 -2.417 -7.359 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.736 -2.043 -8.660 1.00 0.00 C ATOM 0 H TRP A 6 -5.871 -7.354 -5.921 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.007 -6.757 -5.663 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.543 -5.283 -4.892 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.931 -4.708 -4.514 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.175 -5.450 -7.555 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.447 -3.980 -9.543 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.863 -3.529 -5.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.236 -2.262 -10.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.424 -2.051 -6.950 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -1.110 -1.380 -9.239 1.00 0.00 H new ATOM 103 N GLU A 7 -2.686 -6.798 -3.155 1.00 0.00 N ATOM 104 CA GLU A 7 -2.231 -7.147 -1.810 1.00 0.00 C ATOM 105 C GLU A 7 -1.491 -5.959 -1.165 1.00 0.00 C ATOM 106 O GLU A 7 -0.983 -5.104 -1.890 1.00 0.00 O ATOM 107 CB GLU A 7 -1.301 -8.375 -1.913 1.00 0.00 C ATOM 108 CG GLU A 7 -1.932 -9.622 -1.285 1.00 0.00 C ATOM 109 CD GLU A 7 -1.827 -9.558 0.236 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.342 -8.580 0.830 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.104 -10.407 0.806 1.00 0.00 O ATOM 0 H GLU A 7 -2.073 -6.114 -3.599 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.088 -7.385 -1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.073 -8.571 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.355 -8.157 -1.417 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.978 -9.697 -1.582 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.431 -10.517 -1.654 1.00 0.00 H new ATOM 118 N LYS A 8 -1.394 -5.911 0.175 1.00 0.00 N ATOM 119 CA LYS A 8 -0.703 -4.831 0.914 1.00 0.00 C ATOM 120 C LYS A 8 0.702 -5.254 1.352 1.00 0.00 C ATOM 121 O LYS A 8 0.891 -6.379 1.818 1.00 0.00 O ATOM 122 CB LYS A 8 -1.563 -4.286 2.077 1.00 0.00 C ATOM 123 CG LYS A 8 -1.511 -5.017 3.435 1.00 0.00 C ATOM 124 CD LYS A 8 -2.017 -6.466 3.438 1.00 0.00 C ATOM 125 CE LYS A 8 -3.505 -6.562 3.080 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.904 -7.972 2.879 1.00 0.00 N ATOM 0 H LYS A 8 -1.795 -6.625 0.784 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.568 -3.997 0.226 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.272 -3.249 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.601 -4.276 1.745 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.480 -5.012 3.789 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.098 -4.447 4.155 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.436 -7.053 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.853 -6.904 4.423 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.105 -6.119 3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.704 -5.990 2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.906 -8.013 2.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.321 -8.394 2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.765 -8.501 3.763 1.00 0.00 H new ATOM 140 N ARG A 9 1.700 -4.379 1.202 1.00 0.00 N ATOM 141 CA ARG A 9 3.119 -4.716 1.433 1.00 0.00 C ATOM 142 C ARG A 9 3.907 -3.563 2.062 1.00 0.00 C ATOM 143 O ARG A 9 3.590 -2.394 1.864 1.00 0.00 O ATOM 144 CB ARG A 9 3.767 -5.129 0.093 1.00 0.00 C ATOM 145 CG ARG A 9 3.248 -6.438 -0.531 1.00 0.00 C ATOM 146 CD ARG A 9 3.565 -7.674 0.327 1.00 0.00 C ATOM 147 NE ARG A 9 2.936 -8.898 -0.207 1.00 0.00 N ATOM 148 CZ ARG A 9 1.818 -9.469 0.230 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.081 -8.974 1.188 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.353 -10.574 -0.295 1.00 0.00 N ATOM 0 H ARG A 9 1.552 -3.411 0.916 1.00 0.00 H new ATOM 0 HA ARG A 9 3.150 -5.542 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.616 -4.323 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.842 -5.223 0.246 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.169 -6.366 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.690 -6.564 -1.519 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.645 -7.814 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.219 -7.505 1.347 1.00 0.00 H new ATOM 0 HE ARG A 9 3.407 -9.351 -0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.354 -8.103 1.643 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.232 -9.458 1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.852 -11.023 -1.063 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.492 -10.986 0.064 1.00 0.00 H new ATOM 164 N MET A 10 4.971 -3.912 2.794 1.00 0.00 N ATOM 165 CA MET A 10 5.933 -2.957 3.352 1.00 0.00 C ATOM 166 C MET A 10 6.950 -2.524 2.290 1.00 0.00 C ATOM 167 O MET A 10 7.489 -3.356 1.562 1.00 0.00 O ATOM 168 CB MET A 10 6.692 -3.590 4.531 1.00 0.00 C ATOM 169 CG MET A 10 5.805 -3.916 5.738 1.00 0.00 C ATOM 170 SD MET A 10 4.854 -2.540 6.444 1.00 0.00 S ATOM 171 CE MET A 10 6.170 -1.369 6.874 1.00 0.00 C ATOM 0 H MET A 10 5.191 -4.882 3.019 1.00 0.00 H new ATOM 0 HA MET A 10 5.374 -2.086 3.695 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.175 -4.506 4.190 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.484 -2.911 4.847 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.105 -4.699 5.445 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.437 -4.331 6.523 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.740 -0.515 7.398 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.899 -1.861 7.518 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.663 -1.026 5.965 1.00 0.00 H new ATOM 181 N PHE A 11 7.252 -1.227 2.247 1.00 0.00 N ATOM 182 CA PHE A 11 8.317 -0.633 1.445 1.00 0.00 C ATOM 183 C PHE A 11 9.555 -0.386 2.323 1.00 0.00 C ATOM 184 O PHE A 11 9.450 0.206 3.402 1.00 0.00 O ATOM 185 CB PHE A 11 7.799 0.663 0.813 1.00 0.00 C ATOM 186 CG PHE A 11 8.734 1.245 -0.226 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.943 0.562 -1.440 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.397 2.463 0.015 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.826 1.084 -2.401 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.270 2.990 -0.953 1.00 0.00 C ATOM 191 CZ PHE A 11 10.492 2.297 -2.155 1.00 0.00 C ATOM 0 H PHE A 11 6.739 -0.534 2.793 1.00 0.00 H new ATOM 0 HA PHE A 11 8.614 -1.311 0.645 1.00 0.00 H new ATOM 0 HB2 PHE A 11 6.830 0.471 0.351 1.00 0.00 H new ATOM 0 HB3 PHE A 11 7.637 1.401 1.598 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.424 -0.365 -1.633 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.235 2.992 0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.992 0.554 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.771 3.930 -0.772 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.175 2.697 -2.890 1.00 0.00 H new ATOM 201 N ALA A 12 10.724 -0.833 1.846 1.00 0.00 N ATOM 202 CA ALA A 12 11.984 -0.899 2.595 1.00 0.00 C ATOM 203 C ALA A 12 12.414 0.404 3.292 1.00 0.00 C ATOM 204 O ALA A 12 12.971 0.350 4.385 1.00 0.00 O ATOM 205 CB ALA A 12 13.079 -1.396 1.643 1.00 0.00 C ATOM 0 H ALA A 12 10.821 -1.172 0.889 1.00 0.00 H new ATOM 0 HA ALA A 12 11.820 -1.591 3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.027 -1.454 2.178 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.814 -2.384 1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.176 -0.704 0.807 1.00 0.00 H new ATOM 211 N ASN A 13 12.136 1.570 2.697 1.00 0.00 N ATOM 212 CA ASN A 13 12.456 2.875 3.286 1.00 0.00 C ATOM 213 C ASN A 13 11.578 3.259 4.499 1.00 0.00 C ATOM 214 O ASN A 13 11.811 4.313 5.087 1.00 0.00 O ATOM 215 CB ASN A 13 12.388 3.949 2.188 1.00 0.00 C ATOM 216 CG ASN A 13 13.386 3.696 1.066 1.00 0.00 C ATOM 217 OD1 ASN A 13 13.206 2.821 0.236 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.466 4.449 1.009 1.00 0.00 N ATOM 0 H ASN A 13 11.680 1.635 1.787 1.00 0.00 H new ATOM 0 HA ASN A 13 13.466 2.805 3.689 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.380 3.978 1.774 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.581 4.927 2.628 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.153 4.300 0.270 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.615 5.180 1.704 1.00 0.00 H new ATOM 225 N GLY A 14 10.584 2.442 4.872 1.00 0.00 N ATOM 226 CA GLY A 14 9.672 2.706 5.988 1.00 0.00 C ATOM 227 C GLY A 14 8.363 3.317 5.495 1.00 0.00 C ATOM 228 O GLY A 14 8.095 4.500 5.698 1.00 0.00 O ATOM 0 H GLY A 14 10.389 1.562 4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.466 1.778 6.521 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.148 3.382 6.698 1.00 0.00 H new ATOM 232 N THR A 15 7.563 2.532 4.770 1.00 0.00 N ATOM 233 CA THR A 15 6.281 2.950 4.172 1.00 0.00 C ATOM 234 C THR A 15 5.456 1.694 3.842 1.00 0.00 C ATOM 235 O THR A 15 5.978 0.582 3.921 1.00 0.00 O ATOM 236 CB THR A 15 6.596 3.852 2.954 1.00 0.00 C ATOM 237 OG1 THR A 15 6.945 5.126 3.446 1.00 0.00 O ATOM 238 CG2 THR A 15 5.490 4.092 1.924 1.00 0.00 C ATOM 0 H THR A 15 7.791 1.557 4.574 1.00 0.00 H new ATOM 0 HA THR A 15 5.668 3.541 4.853 1.00 0.00 H new ATOM 0 HB THR A 15 7.374 3.304 2.423 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.031 5.088 4.421 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.864 4.742 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 15 5.180 3.139 1.494 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.637 4.566 2.410 1.00 0.00 H new ATOM 246 N VAL A 16 4.177 1.843 3.477 1.00 0.00 N ATOM 247 CA VAL A 16 3.339 0.763 2.934 1.00 0.00 C ATOM 248 C VAL A 16 2.963 1.088 1.492 1.00 0.00 C ATOM 249 O VAL A 16 2.755 2.248 1.139 1.00 0.00 O ATOM 250 CB VAL A 16 2.098 0.518 3.826 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.888 -0.127 3.126 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.503 -0.424 4.961 1.00 0.00 C ATOM 0 H VAL A 16 3.685 2.733 3.551 1.00 0.00 H new ATOM 0 HA VAL A 16 3.904 -0.169 2.934 1.00 0.00 H new ATOM 0 HB VAL A 16 1.781 1.508 4.152 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.077 -0.252 3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.555 0.515 2.310 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.174 -1.101 2.728 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.642 -0.611 5.603 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.855 -1.367 4.543 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.300 0.034 5.547 1.00 0.00 H new ATOM 262 N TYR A 17 2.845 0.041 0.676 1.00 0.00 N ATOM 263 CA TYR A 17 2.326 0.118 -0.683 1.00 0.00 C ATOM 264 C TYR A 17 1.390 -1.065 -0.975 1.00 0.00 C ATOM 265 O TYR A 17 1.190 -1.948 -0.135 1.00 0.00 O ATOM 266 CB TYR A 17 3.517 0.191 -1.658 1.00 0.00 C ATOM 267 CG TYR A 17 4.204 -1.128 -1.971 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.136 -1.674 -1.067 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.929 -1.800 -3.178 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.811 -2.868 -1.377 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.591 -3.001 -3.485 1.00 0.00 C ATOM 272 CZ TYR A 17 5.535 -3.539 -2.588 1.00 0.00 C ATOM 273 OH TYR A 17 6.153 -4.716 -2.881 1.00 0.00 O ATOM 0 H TYR A 17 3.114 -0.904 0.950 1.00 0.00 H new ATOM 0 HA TYR A 17 1.723 1.017 -0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.168 0.627 -2.594 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.258 0.875 -1.244 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.333 -1.173 -0.131 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.207 -1.391 -3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.540 -3.271 -0.689 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.376 -3.513 -4.411 1.00 0.00 H new ATOM 0 HH TYR A 17 5.845 -5.039 -3.753 1.00 0.00 H new ATOM 283 N TYR A 18 0.846 -1.097 -2.193 1.00 0.00 N ATOM 284 CA TYR A 18 -0.006 -2.171 -2.688 1.00 0.00 C ATOM 285 C TYR A 18 0.590 -2.793 -3.948 1.00 0.00 C ATOM 286 O TYR A 18 1.026 -2.086 -4.853 1.00 0.00 O ATOM 287 CB TYR A 18 -1.440 -1.663 -2.897 1.00 0.00 C ATOM 288 CG TYR A 18 -2.161 -1.469 -1.579 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.827 -0.374 -0.758 1.00 0.00 C ATOM 290 CD2 TYR A 18 -3.074 -2.439 -1.123 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.348 -0.280 0.542 1.00 0.00 C ATOM 292 CE2 TYR A 18 -3.646 -2.314 0.155 1.00 0.00 C ATOM 293 CZ TYR A 18 -3.268 -1.248 1.001 1.00 0.00 C ATOM 294 OH TYR A 18 -3.790 -1.164 2.253 1.00 0.00 O ATOM 0 H TYR A 18 0.992 -0.355 -2.878 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.055 -2.964 -1.941 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.416 -0.719 -3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.992 -2.373 -3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.168 0.396 -1.130 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.334 -3.277 -1.753 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.046 0.530 1.189 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.377 -3.035 0.491 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.406 -1.912 2.401 1.00 0.00 H new ATOM 304 N PHE A 19 0.598 -4.126 -3.981 1.00 0.00 N ATOM 305 CA PHE A 19 1.236 -4.988 -4.972 1.00 0.00 C ATOM 306 C PHE A 19 0.178 -5.862 -5.649 1.00 0.00 C ATOM 307 O PHE A 19 -0.599 -6.528 -4.966 1.00 0.00 O ATOM 308 CB PHE A 19 2.272 -5.856 -4.241 1.00 0.00 C ATOM 309 CG PHE A 19 2.927 -6.938 -5.082 1.00 0.00 C ATOM 310 CD1 PHE A 19 4.024 -6.625 -5.908 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.456 -8.266 -5.029 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.622 -7.618 -6.702 1.00 0.00 C ATOM 313 CE2 PHE A 19 3.080 -9.265 -5.796 1.00 0.00 C ATOM 314 CZ PHE A 19 4.146 -8.939 -6.652 1.00 0.00 C ATOM 0 H PHE A 19 0.123 -4.670 -3.261 1.00 0.00 H new ATOM 0 HA PHE A 19 1.728 -4.396 -5.744 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.052 -5.205 -3.846 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.787 -6.328 -3.386 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.408 -5.616 -5.931 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.615 -8.516 -4.399 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.448 -7.366 -7.351 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.739 -10.287 -5.727 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.598 -9.701 -7.269 1.00 0.00 H new ATOM 324 N ASN A 20 0.133 -5.872 -6.983 1.00 0.00 N ATOM 325 CA ASN A 20 -0.753 -6.757 -7.728 1.00 0.00 C ATOM 326 C ASN A 20 -0.107 -8.138 -7.908 1.00 0.00 C ATOM 327 O ASN A 20 0.711 -8.345 -8.802 1.00 0.00 O ATOM 328 CB ASN A 20 -1.156 -6.120 -9.057 1.00 0.00 C ATOM 329 CG ASN A 20 -2.212 -6.973 -9.738 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.882 -7.920 -10.441 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.483 -6.695 -9.533 1.00 0.00 N ATOM 0 H ASN A 20 0.708 -5.269 -7.571 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.670 -6.906 -7.158 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.542 -5.115 -8.887 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.283 -6.021 -9.703 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.207 -7.272 -9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.743 -5.903 -8.945 1.00 0.00 H new ATOM 338 N HIS A 21 -0.498 -9.101 -7.075 1.00 0.00 N ATOM 339 CA HIS A 21 0.028 -10.462 -7.077 1.00 0.00 C ATOM 340 C HIS A 21 -0.410 -11.326 -8.276 1.00 0.00 C ATOM 341 O HIS A 21 -0.034 -12.495 -8.328 1.00 0.00 O ATOM 342 CB HIS A 21 -0.279 -11.112 -5.718 1.00 0.00 C ATOM 343 CG HIS A 21 -1.749 -11.271 -5.408 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.465 -10.545 -4.481 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.608 -12.173 -5.977 1.00 0.00 C ATOM 346 CE1 HIS A 21 -3.730 -11.001 -4.495 1.00 0.00 C ATOM 347 NE2 HIS A 21 -3.865 -11.988 -5.394 1.00 0.00 N ATOM 0 H HIS A 21 -1.210 -8.950 -6.360 1.00 0.00 H new ATOM 0 HA HIS A 21 1.107 -10.397 -7.214 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.193 -12.094 -5.686 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.181 -10.512 -4.932 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.359 -12.897 -6.739 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.526 -10.625 -3.870 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.719 -12.503 -5.610 1.00 0.00 H new ATOM 355 N ILE A 22 -1.163 -10.778 -9.245 1.00 0.00 N ATOM 356 CA ILE A 22 -1.462 -11.451 -10.521 1.00 0.00 C ATOM 357 C ILE A 22 -0.516 -10.976 -11.645 1.00 0.00 C ATOM 358 O ILE A 22 -0.329 -11.691 -12.627 1.00 0.00 O ATOM 359 CB ILE A 22 -2.971 -11.286 -10.859 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.817 -11.977 -9.758 1.00 0.00 C ATOM 361 CG2 ILE A 22 -3.331 -11.850 -12.249 1.00 0.00 C ATOM 362 CD1 ILE A 22 -5.336 -11.948 -9.977 1.00 0.00 C ATOM 0 H ILE A 22 -1.583 -9.852 -9.165 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.272 -12.520 -10.424 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.194 -10.219 -10.889 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.499 -13.016 -9.678 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.596 -11.502 -8.802 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.396 -11.709 -12.434 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.757 -11.327 -13.014 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.095 -12.914 -12.282 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.832 -12.457 -9.151 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.677 -10.914 -10.023 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.578 -12.452 -10.913 1.00 0.00 H new ATOM 374 N THR A 23 0.120 -9.801 -11.503 1.00 0.00 N ATOM 375 CA THR A 23 0.881 -9.149 -12.590 1.00 0.00 C ATOM 376 C THR A 23 2.253 -8.600 -12.191 1.00 0.00 C ATOM 377 O THR A 23 3.088 -8.401 -13.072 1.00 0.00 O ATOM 378 CB THR A 23 0.090 -7.970 -13.177 1.00 0.00 C ATOM 379 OG1 THR A 23 -0.149 -7.023 -12.159 1.00 0.00 O ATOM 380 CG2 THR A 23 -1.251 -8.373 -13.792 1.00 0.00 C ATOM 0 H THR A 23 0.123 -9.273 -10.630 1.00 0.00 H new ATOM 0 HA THR A 23 1.037 -9.952 -13.310 1.00 0.00 H new ATOM 0 HB THR A 23 0.699 -7.558 -13.981 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.677 -7.437 -11.445 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.751 -7.488 -14.185 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.081 -9.084 -14.601 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.877 -8.835 -13.029 1.00 0.00 H new ATOM 388 N ASN A 24 2.504 -8.383 -10.893 1.00 0.00 N ATOM 389 CA ASN A 24 3.648 -7.679 -10.299 1.00 0.00 C ATOM 390 C ASN A 24 3.542 -6.142 -10.410 1.00 0.00 C ATOM 391 O ASN A 24 4.506 -5.454 -10.074 1.00 0.00 O ATOM 392 CB ASN A 24 5.013 -8.212 -10.783 1.00 0.00 C ATOM 393 CG ASN A 24 5.128 -9.726 -10.754 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.494 -10.326 -9.756 1.00 0.00 O ATOM 395 ND2 ASN A 24 4.818 -10.375 -11.859 1.00 0.00 N ATOM 0 H ASN A 24 1.863 -8.721 -10.176 1.00 0.00 H new ATOM 0 HA ASN A 24 3.598 -7.909 -9.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.188 -7.864 -11.801 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.800 -7.786 -10.161 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.882 -11.393 -11.888 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.514 -9.860 -12.685 1.00 0.00 H new ATOM 402 N ALA A 25 2.399 -5.581 -10.849 1.00 0.00 N ATOM 403 CA ALA A 25 2.177 -4.132 -10.765 1.00 0.00 C ATOM 404 C ALA A 25 2.199 -3.642 -9.301 1.00 0.00 C ATOM 405 O ALA A 25 2.118 -4.435 -8.356 1.00 0.00 O ATOM 406 CB ALA A 25 0.868 -3.771 -11.479 1.00 0.00 C ATOM 0 H ALA A 25 1.626 -6.105 -11.260 1.00 0.00 H new ATOM 0 HA ALA A 25 2.994 -3.616 -11.270 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.704 -2.695 -11.416 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.931 -4.068 -12.526 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.038 -4.293 -11.003 1.00 0.00 H new ATOM 412 N SER A 26 2.341 -2.332 -9.066 1.00 0.00 N ATOM 413 CA SER A 26 2.444 -1.779 -7.706 1.00 0.00 C ATOM 414 C SER A 26 2.084 -0.294 -7.652 1.00 0.00 C ATOM 415 O SER A 26 2.309 0.429 -8.623 1.00 0.00 O ATOM 416 CB SER A 26 3.862 -1.983 -7.169 1.00 0.00 C ATOM 417 OG SER A 26 4.051 -3.358 -6.910 1.00 0.00 O ATOM 0 H SER A 26 2.388 -1.629 -9.804 1.00 0.00 H new ATOM 0 HA SER A 26 1.726 -2.313 -7.084 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.596 -1.630 -7.894 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.009 -1.403 -6.258 1.00 0.00 H new ATOM 0 HG SER A 26 3.222 -3.844 -7.103 1.00 0.00 H new ATOM 423 N GLN A 27 1.549 0.159 -6.511 1.00 0.00 N ATOM 424 CA GLN A 27 1.210 1.563 -6.262 1.00 0.00 C ATOM 425 C GLN A 27 1.324 1.931 -4.774 1.00 0.00 C ATOM 426 O GLN A 27 1.019 1.119 -3.900 1.00 0.00 O ATOM 427 CB GLN A 27 -0.212 1.856 -6.789 1.00 0.00 C ATOM 428 CG GLN A 27 -1.335 1.121 -6.033 1.00 0.00 C ATOM 429 CD GLN A 27 -2.708 1.358 -6.656 1.00 0.00 C ATOM 430 OE1 GLN A 27 -2.937 1.112 -7.830 1.00 0.00 O ATOM 431 NE2 GLN A 27 -3.667 1.847 -5.896 1.00 0.00 N ATOM 0 H GLN A 27 1.337 -0.452 -5.722 1.00 0.00 H new ATOM 0 HA GLN A 27 1.930 2.182 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.394 2.929 -6.731 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.260 1.581 -7.843 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.123 0.052 -6.023 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.348 1.453 -4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.484 2.055 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.593 2.017 -6.289 1.00 0.00 H new ATOM 440 N PHE A 28 1.701 3.182 -4.484 1.00 0.00 N ATOM 441 CA PHE A 28 1.647 3.749 -3.127 1.00 0.00 C ATOM 442 C PHE A 28 0.259 4.312 -2.772 1.00 0.00 C ATOM 443 O PHE A 28 -0.026 4.565 -1.603 1.00 0.00 O ATOM 444 CB PHE A 28 2.712 4.845 -2.987 1.00 0.00 C ATOM 445 CG PHE A 28 4.135 4.323 -3.024 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.619 3.554 -1.949 1.00 0.00 C ATOM 447 CD2 PHE A 28 4.975 4.602 -4.119 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.938 3.071 -1.966 1.00 0.00 C ATOM 449 CE2 PHE A 28 6.295 4.115 -4.136 1.00 0.00 C ATOM 450 CZ PHE A 28 6.777 3.350 -3.058 1.00 0.00 C ATOM 0 H PHE A 28 2.054 3.834 -5.185 1.00 0.00 H new ATOM 0 HA PHE A 28 1.847 2.938 -2.426 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.580 5.571 -3.789 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.553 5.375 -2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.975 3.335 -1.110 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.606 5.190 -4.946 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.308 2.484 -1.138 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.938 4.328 -4.977 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.791 2.978 -3.070 1.00 0.00 H new ATOM 460 N GLU A 29 -0.614 4.499 -3.769 1.00 0.00 N ATOM 461 CA GLU A 29 -2.001 4.921 -3.577 1.00 0.00 C ATOM 462 C GLU A 29 -2.762 3.817 -2.820 1.00 0.00 C ATOM 463 O GLU A 29 -3.038 2.752 -3.379 1.00 0.00 O ATOM 464 CB GLU A 29 -2.574 5.210 -4.983 1.00 0.00 C ATOM 465 CG GLU A 29 -4.076 5.520 -5.073 1.00 0.00 C ATOM 466 CD GLU A 29 -4.525 6.703 -4.210 1.00 0.00 C ATOM 467 OE1 GLU A 29 -3.694 7.559 -3.834 1.00 0.00 O ATOM 468 OE2 GLU A 29 -5.698 6.697 -3.781 1.00 0.00 O ATOM 0 H GLU A 29 -0.369 4.358 -4.749 1.00 0.00 H new ATOM 0 HA GLU A 29 -2.093 5.823 -2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.028 6.054 -5.405 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.367 4.348 -5.617 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.332 5.725 -6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.637 4.634 -4.776 1.00 0.00 H new ATOM 475 N ARG A 30 -3.114 4.071 -1.550 1.00 0.00 N ATOM 476 CA ARG A 30 -3.744 3.085 -0.658 1.00 0.00 C ATOM 477 C ARG A 30 -5.254 2.963 -0.933 1.00 0.00 C ATOM 478 O ARG A 30 -5.981 3.922 -0.666 1.00 0.00 O ATOM 479 CB ARG A 30 -3.409 3.330 0.836 1.00 0.00 C ATOM 480 CG ARG A 30 -3.067 4.746 1.340 1.00 0.00 C ATOM 481 CD ARG A 30 -4.234 5.743 1.439 1.00 0.00 C ATOM 482 NE ARG A 30 -3.967 6.957 0.646 1.00 0.00 N ATOM 483 CZ ARG A 30 -4.382 7.212 -0.588 1.00 0.00 C ATOM 484 NH1 ARG A 30 -5.274 6.472 -1.190 1.00 0.00 N ATOM 485 NH2 ARG A 30 -3.854 8.197 -1.268 1.00 0.00 N ATOM 0 H ARG A 30 -2.967 4.979 -1.108 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.307 2.113 -0.890 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.261 2.978 1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.565 2.687 1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.612 4.656 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.312 5.170 0.678 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.151 5.270 1.087 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.396 6.015 2.482 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.402 7.678 1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.676 5.667 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.568 6.699 -2.140 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.122 8.771 -0.850 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.175 8.391 -2.217 1.00 0.00 H new ATOM 499 N PRO A 31 -5.758 1.832 -1.471 1.00 0.00 N ATOM 500 CA PRO A 31 -7.155 1.681 -1.875 1.00 0.00 C ATOM 501 C PRO A 31 -8.070 1.420 -0.664 1.00 0.00 C ATOM 502 O PRO A 31 -8.596 0.321 -0.467 1.00 0.00 O ATOM 503 CB PRO A 31 -7.130 0.549 -2.901 1.00 0.00 C ATOM 504 CG PRO A 31 -6.031 -0.370 -2.370 1.00 0.00 C ATOM 505 CD PRO A 31 -5.026 0.607 -1.768 1.00 0.00 C ATOM 0 HA PRO A 31 -7.578 2.585 -2.313 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.090 0.037 -2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -6.901 0.916 -3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.413 -1.066 -1.624 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -5.586 -0.968 -3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.579 0.194 -0.863 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.211 0.803 -2.465 1.00 0.00 H new ATOM 513 N SER A 32 -8.246 2.462 0.151 1.00 0.00 N ATOM 514 CA SER A 32 -9.027 2.489 1.395 1.00 0.00 C ATOM 515 C SER A 32 -10.500 2.078 1.222 1.00 0.00 C ATOM 516 O SER A 32 -11.012 2.000 0.104 1.00 0.00 O ATOM 517 CB SER A 32 -8.960 3.904 1.991 1.00 0.00 C ATOM 518 OG SER A 32 -7.617 4.286 2.226 1.00 0.00 O ATOM 0 H SER A 32 -7.821 3.367 -0.050 1.00 0.00 H new ATOM 0 HA SER A 32 -8.582 1.749 2.060 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.431 4.613 1.310 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.521 3.937 2.925 1.00 0.00 H new ATOM 0 HG SER A 32 -7.595 5.190 2.604 1.00 0.00 H new ATOM 524 N GLY A 33 -11.186 1.845 2.351 1.00 0.00 N ATOM 525 CA GLY A 33 -12.609 1.485 2.411 1.00 0.00 C ATOM 526 C GLY A 33 -12.831 -0.018 2.381 1.00 0.00 C ATOM 527 O GLY A 33 -13.128 -0.607 3.442 1.00 0.00 O ATOM 528 OXT GLY A 33 -12.711 -0.614 1.287 1.00 0.00 O ATOM 0 H GLY A 33 -10.753 1.904 3.273 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -13.046 1.895 3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -13.132 1.943 1.572 1.00 0.00 H new TER 532 GLY A 33