USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 NoAdj-H: A 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.569 K(o=-0.57,f=-2) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 20:sc= 1.01 USER MOD Single : A 22 ASN : amide:sc= -0.0348 X(o=-0.035,f=0) USER MOD Single : A 28 MET CE :methyl 178:sc= 0 (180deg=-0.00357) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.86 K(o=-1.9,f=-10!) USER MOD Single : A 38 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00395) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 14.745 0.574 6.301 1.00 0.00 C HETATM 2 O1 SIN A 0 13.883 0.522 7.164 1.00 0.00 O HETATM 3 O2 SIN A 0 14.790 -0.171 5.336 1.00 0.00 O HETATM 4 C2 SIN A 0 15.840 1.632 6.443 1.00 0.00 C HETATM 5 C3 SIN A 0 15.280 3.002 6.057 1.00 0.00 C HETATM 6 C4 SIN A 0 14.035 3.298 6.896 1.00 0.00 C HETATM 7 O3 SIN A 0 13.885 2.804 7.996 1.00 0.00 O HETATM 0 H32 SIN A 0 16.033 3.773 6.219 1.00 0.00 H new HETATM 0 H31 SIN A 0 15.029 3.019 4.996 1.00 0.00 H new HETATM 0 H22 SIN A 0 16.208 1.654 7.469 1.00 0.00 H new HETATM 0 H21 SIN A 0 16.688 1.381 5.805 1.00 0.00 H new ATOM 12 N ASP A 1 13.128 4.079 6.375 1.00 0.00 N ATOM 13 CA ASP A 1 12.061 4.651 7.241 1.00 0.00 C ATOM 14 C ASP A 1 11.095 5.480 6.393 1.00 0.00 C ATOM 15 O ASP A 1 9.905 5.239 6.388 1.00 0.00 O ATOM 16 CB ASP A 1 12.696 5.542 8.312 1.00 0.00 C ATOM 17 CG ASP A 1 12.306 5.032 9.701 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.118 3.834 9.839 1.00 0.00 O ATOM 19 OD2 ASP A 1 12.204 5.847 10.603 1.00 0.00 O ATOM 0 H2 ASP A 1 13.782 3.516 6.956 1.00 0.00 H new ATOM 0 H3 ASP A 1 12.698 3.470 5.650 1.00 0.00 H new ATOM 0 HA ASP A 1 11.513 3.840 7.720 1.00 0.00 H new ATOM 0 HB2 ASP A 1 13.781 5.541 8.204 1.00 0.00 H new ATOM 0 HB3 ASP A 1 12.364 6.573 8.186 1.00 0.00 H new ATOM 24 N TRP A 2 11.586 6.460 5.684 1.00 0.00 N ATOM 25 CA TRP A 2 10.676 7.292 4.856 1.00 0.00 C ATOM 26 C TRP A 2 9.876 6.396 3.910 1.00 0.00 C ATOM 27 O TRP A 2 8.805 6.752 3.462 1.00 0.00 O ATOM 28 CB TRP A 2 11.475 8.296 4.034 1.00 0.00 C ATOM 29 CG TRP A 2 12.251 7.566 2.996 1.00 0.00 C ATOM 30 CD1 TRP A 2 13.411 6.931 3.226 1.00 0.00 C ATOM 31 CD2 TRP A 2 11.941 7.372 1.587 1.00 0.00 C ATOM 32 NE1 TRP A 2 13.857 6.369 2.041 1.00 0.00 N ATOM 33 CE2 TRP A 2 12.980 6.613 1.001 1.00 0.00 C ATOM 34 CE3 TRP A 2 10.872 7.782 0.768 1.00 0.00 C ATOM 35 CZ2 TRP A 2 12.960 6.273 -0.354 1.00 0.00 C ATOM 36 CZ3 TRP A 2 10.847 7.441 -0.595 1.00 0.00 C ATOM 37 CH2 TRP A 2 11.890 6.689 -1.154 1.00 0.00 C ATOM 0 H TRP A 2 12.572 6.717 5.644 1.00 0.00 H new ATOM 0 HA TRP A 2 9.998 7.830 5.519 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.805 9.017 3.565 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.148 8.860 4.680 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.914 6.868 4.179 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.725 5.841 1.948 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.065 8.363 1.190 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.765 5.693 -0.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 10.021 7.759 -1.214 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.868 6.431 -2.202 1.00 0.00 H new ATOM 48 N LEU A 3 10.390 5.239 3.597 1.00 0.00 N ATOM 49 CA LEU A 3 9.657 4.329 2.676 1.00 0.00 C ATOM 50 C LEU A 3 8.214 4.196 3.151 1.00 0.00 C ATOM 51 O LEU A 3 7.289 4.184 2.367 1.00 0.00 O ATOM 52 CB LEU A 3 10.317 2.949 2.688 1.00 0.00 C ATOM 53 CG LEU A 3 11.193 2.786 1.448 1.00 0.00 C ATOM 54 CD1 LEU A 3 10.322 2.868 0.192 1.00 0.00 C ATOM 55 CD2 LEU A 3 12.240 3.899 1.418 1.00 0.00 C ATOM 0 H LEU A 3 11.284 4.886 3.939 1.00 0.00 H new ATOM 0 HA LEU A 3 9.681 4.736 1.665 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.920 2.831 3.589 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.554 2.171 2.711 1.00 0.00 H new ATOM 0 HG LEU A 3 11.692 1.817 1.479 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.948 2.752 -0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.575 2.075 0.215 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.822 3.836 0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.867 3.785 0.534 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.741 4.867 1.387 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.860 3.839 2.312 1.00 0.00 H new ATOM 67 N LYS A 4 8.020 4.091 4.434 1.00 0.00 N ATOM 68 CA LYS A 4 6.639 3.954 4.971 1.00 0.00 C ATOM 69 C LYS A 4 5.759 5.074 4.412 1.00 0.00 C ATOM 70 O LYS A 4 4.636 4.848 4.006 1.00 0.00 O ATOM 71 CB LYS A 4 6.683 4.039 6.498 1.00 0.00 C ATOM 72 CG LYS A 4 5.791 2.949 7.096 1.00 0.00 C ATOM 73 CD LYS A 4 6.655 1.940 7.855 1.00 0.00 C ATOM 74 CE LYS A 4 6.307 1.989 9.343 1.00 0.00 C ATOM 75 NZ LYS A 4 7.321 2.811 10.064 1.00 0.00 N ATOM 0 H LYS A 4 8.760 4.094 5.136 1.00 0.00 H new ATOM 0 HA LYS A 4 6.222 2.992 4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.708 3.919 6.850 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.346 5.022 6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.057 3.393 7.768 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.235 2.445 6.305 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.489 0.936 7.464 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.711 2.167 7.710 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.313 2.415 9.481 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.282 0.980 9.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.085 2.845 11.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.262 2.386 9.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.324 3.776 9.677 1.00 0.00 H new ATOM 89 N ALA A 5 6.258 6.278 4.385 1.00 0.00 N ATOM 90 CA ALA A 5 5.446 7.407 3.851 1.00 0.00 C ATOM 91 C ALA A 5 5.296 7.263 2.334 1.00 0.00 C ATOM 92 O ALA A 5 4.222 7.430 1.790 1.00 0.00 O ATOM 93 CB ALA A 5 6.144 8.732 4.168 1.00 0.00 C ATOM 0 H ALA A 5 7.192 6.529 4.709 1.00 0.00 H new ATOM 0 HA ALA A 5 4.460 7.392 4.315 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.550 9.559 3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.249 8.839 5.248 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.131 8.743 3.705 1.00 0.00 H new ATOM 99 N ARG A 6 6.364 6.965 1.642 1.00 0.00 N ATOM 100 CA ARG A 6 6.275 6.824 0.165 1.00 0.00 C ATOM 101 C ARG A 6 5.619 5.486 -0.195 1.00 0.00 C ATOM 102 O ARG A 6 5.404 5.184 -1.352 1.00 0.00 O ATOM 103 CB ARG A 6 7.681 6.918 -0.450 1.00 0.00 C ATOM 104 CG ARG A 6 8.387 5.558 -0.400 1.00 0.00 C ATOM 105 CD ARG A 6 8.480 4.984 -1.816 1.00 0.00 C ATOM 106 NE ARG A 6 7.804 3.657 -1.864 1.00 0.00 N ATOM 107 CZ ARG A 6 7.313 3.217 -2.991 1.00 0.00 C ATOM 108 NH1 ARG A 6 7.651 3.786 -4.116 1.00 0.00 N ATOM 109 NH2 ARG A 6 6.483 2.210 -2.993 1.00 0.00 N ATOM 0 H ARG A 6 7.292 6.814 2.038 1.00 0.00 H new ATOM 0 HA ARG A 6 5.661 7.629 -0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.609 7.258 -1.483 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.270 7.659 0.090 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.384 5.668 0.026 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.838 4.874 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.014 5.666 -2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.525 4.882 -2.110 1.00 0.00 H new ATOM 0 HE ARG A 6 7.725 3.093 -1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.299 4.574 -4.115 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.268 3.443 -4.997 1.00 0.00 H new ATOM 0 HH21 ARG A 6 6.217 1.766 -2.114 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.100 1.867 -3.874 1.00 0.00 H new ATOM 123 N VAL A 7 5.295 4.685 0.784 1.00 0.00 N ATOM 124 CA VAL A 7 4.652 3.380 0.490 1.00 0.00 C ATOM 125 C VAL A 7 3.133 3.557 0.474 1.00 0.00 C ATOM 126 O VAL A 7 2.469 3.221 -0.486 1.00 0.00 O ATOM 127 CB VAL A 7 5.038 2.360 1.563 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.149 1.122 1.434 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.501 1.955 1.373 1.00 0.00 C ATOM 0 H VAL A 7 5.449 4.881 1.773 1.00 0.00 H new ATOM 0 HA VAL A 7 4.989 3.021 -0.483 1.00 0.00 H new ATOM 0 HB VAL A 7 4.905 2.802 2.550 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.424 0.395 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.105 1.408 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.283 0.679 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.779 1.228 2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.631 1.512 0.386 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.137 2.836 1.462 1.00 0.00 H new ATOM 139 N GLU A 8 2.578 4.087 1.529 1.00 0.00 N ATOM 140 CA GLU A 8 1.103 4.290 1.570 1.00 0.00 C ATOM 141 C GLU A 8 0.713 5.351 0.539 1.00 0.00 C ATOM 142 O GLU A 8 -0.348 5.299 -0.049 1.00 0.00 O ATOM 143 CB GLU A 8 0.688 4.758 2.967 1.00 0.00 C ATOM 144 CG GLU A 8 1.259 3.803 4.017 1.00 0.00 C ATOM 145 CD GLU A 8 0.351 3.796 5.249 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.411 4.736 5.403 1.00 0.00 O ATOM 147 OE2 GLU A 8 0.434 2.852 6.016 1.00 0.00 O ATOM 0 H GLU A 8 3.082 4.388 2.363 1.00 0.00 H new ATOM 0 HA GLU A 8 0.598 3.352 1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.051 5.770 3.145 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.399 4.791 3.043 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.338 2.797 3.604 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.266 4.113 4.296 1.00 0.00 H new ATOM 154 N GLN A 9 1.566 6.314 0.316 1.00 0.00 N ATOM 155 CA GLN A 9 1.248 7.377 -0.674 1.00 0.00 C ATOM 156 C GLN A 9 1.186 6.766 -2.076 1.00 0.00 C ATOM 157 O GLN A 9 0.466 7.232 -2.936 1.00 0.00 O ATOM 158 CB GLN A 9 2.336 8.453 -0.635 1.00 0.00 C ATOM 159 CG GLN A 9 1.687 9.832 -0.499 1.00 0.00 C ATOM 160 CD GLN A 9 2.378 10.614 0.620 1.00 0.00 C ATOM 161 OE1 GLN A 9 3.497 11.061 0.464 1.00 0.00 O ATOM 162 NE2 GLN A 9 1.754 10.800 1.751 1.00 0.00 N ATOM 0 H GLN A 9 2.470 6.409 0.779 1.00 0.00 H new ATOM 0 HA GLN A 9 0.285 7.825 -0.429 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.010 8.273 0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.937 8.410 -1.543 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.766 10.377 -1.440 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.625 9.726 -0.280 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.815 10.425 1.883 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.206 11.320 2.503 1.00 0.00 H new ATOM 171 N GLU A 10 1.940 5.727 -2.312 1.00 0.00 N ATOM 172 CA GLU A 10 1.929 5.087 -3.654 1.00 0.00 C ATOM 173 C GLU A 10 0.654 4.257 -3.820 1.00 0.00 C ATOM 174 O GLU A 10 -0.135 4.485 -4.715 1.00 0.00 O ATOM 175 CB GLU A 10 3.152 4.178 -3.795 1.00 0.00 C ATOM 176 CG GLU A 10 4.145 4.803 -4.777 1.00 0.00 C ATOM 177 CD GLU A 10 4.042 4.093 -6.129 1.00 0.00 C ATOM 178 OE1 GLU A 10 2.940 3.996 -6.642 1.00 0.00 O ATOM 179 OE2 GLU A 10 5.068 3.659 -6.627 1.00 0.00 O ATOM 0 H GLU A 10 2.564 5.294 -1.631 1.00 0.00 H new ATOM 0 HA GLU A 10 1.958 5.860 -4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.626 4.036 -2.824 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.847 3.193 -4.148 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.935 5.866 -4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.159 4.720 -4.387 1.00 0.00 H new ATOM 186 N LEU A 11 0.448 3.292 -2.966 1.00 0.00 N ATOM 187 CA LEU A 11 -0.772 2.443 -3.074 1.00 0.00 C ATOM 188 C LEU A 11 -2.024 3.319 -2.968 1.00 0.00 C ATOM 189 O LEU A 11 -3.079 2.971 -3.459 1.00 0.00 O ATOM 190 CB LEU A 11 -0.777 1.412 -1.943 1.00 0.00 C ATOM 191 CG LEU A 11 0.331 0.384 -2.182 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.207 0.278 -0.933 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.296 -0.980 -2.480 1.00 0.00 C ATOM 0 H LEU A 11 1.074 3.054 -2.196 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.770 1.932 -4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.626 1.908 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.745 0.914 -1.895 1.00 0.00 H new ATOM 0 HG LEU A 11 0.941 0.698 -3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.996 -0.454 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.653 1.249 -0.718 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.597 -0.036 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.492 -1.713 -2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.906 -1.293 -1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.922 -0.906 -3.370 1.00 0.00 H new ATOM 205 N GLN A 12 -1.917 4.449 -2.325 1.00 0.00 N ATOM 206 CA GLN A 12 -3.103 5.342 -2.182 1.00 0.00 C ATOM 207 C GLN A 12 -3.389 6.040 -3.513 1.00 0.00 C ATOM 208 O GLN A 12 -4.513 6.392 -3.810 1.00 0.00 O ATOM 209 CB GLN A 12 -2.821 6.392 -1.104 1.00 0.00 C ATOM 210 CG GLN A 12 -3.977 7.394 -1.049 1.00 0.00 C ATOM 211 CD GLN A 12 -5.297 6.644 -0.861 1.00 0.00 C ATOM 212 OE1 GLN A 12 -5.334 5.601 -0.239 1.00 0.00 O ATOM 213 NE2 GLN A 12 -6.391 7.135 -1.376 1.00 0.00 N ATOM 0 H GLN A 12 -1.060 4.793 -1.892 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.970 4.747 -1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.699 5.909 -0.135 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.887 6.910 -1.322 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.825 8.095 -0.228 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.008 7.980 -1.967 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.361 8.011 -1.898 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.277 6.643 -1.256 1.00 0.00 H new ATOM 222 N ALA A 13 -2.382 6.247 -4.316 1.00 0.00 N ATOM 223 CA ALA A 13 -2.597 6.926 -5.623 1.00 0.00 C ATOM 224 C ALA A 13 -3.421 6.023 -6.545 1.00 0.00 C ATOM 225 O ALA A 13 -3.914 6.453 -7.570 1.00 0.00 O ATOM 226 CB ALA A 13 -1.240 7.212 -6.266 1.00 0.00 C ATOM 0 H ALA A 13 -1.418 5.974 -4.122 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.135 7.861 -5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.389 7.710 -7.224 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.655 7.856 -5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.707 6.274 -6.423 1.00 0.00 H new ATOM 232 N LEU A 14 -3.572 4.776 -6.193 1.00 0.00 N ATOM 233 CA LEU A 14 -4.361 3.849 -7.051 1.00 0.00 C ATOM 234 C LEU A 14 -5.830 3.877 -6.625 1.00 0.00 C ATOM 235 O LEU A 14 -6.726 3.788 -7.441 1.00 0.00 O ATOM 236 CB LEU A 14 -3.817 2.426 -6.898 1.00 0.00 C ATOM 237 CG LEU A 14 -2.697 2.193 -7.911 1.00 0.00 C ATOM 238 CD1 LEU A 14 -2.156 0.771 -7.755 1.00 0.00 C ATOM 239 CD2 LEU A 14 -3.245 2.377 -9.328 1.00 0.00 C ATOM 0 H LEU A 14 -3.183 4.359 -5.348 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.279 4.164 -8.091 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.442 2.276 -5.886 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.617 1.702 -7.052 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.894 2.909 -7.736 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.357 0.604 -8.477 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.766 0.639 -6.746 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.959 0.055 -7.930 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.447 2.211 -10.051 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.048 1.661 -9.503 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.631 3.390 -9.440 1.00 0.00 H new ATOM 251 N GLU A 15 -6.084 3.993 -5.351 1.00 0.00 N ATOM 252 CA GLU A 15 -7.494 4.019 -4.869 1.00 0.00 C ATOM 253 C GLU A 15 -8.037 5.449 -4.935 1.00 0.00 C ATOM 254 O GLU A 15 -9.219 5.681 -4.774 1.00 0.00 O ATOM 255 CB GLU A 15 -7.544 3.522 -3.422 1.00 0.00 C ATOM 256 CG GLU A 15 -7.364 2.003 -3.397 1.00 0.00 C ATOM 257 CD GLU A 15 -6.833 1.574 -2.027 1.00 0.00 C ATOM 258 OE1 GLU A 15 -6.147 2.368 -1.405 1.00 0.00 O ATOM 259 OE2 GLU A 15 -7.122 0.459 -1.625 1.00 0.00 O ATOM 0 H GLU A 15 -5.375 4.071 -4.622 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.104 3.373 -5.501 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.761 4.001 -2.835 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.496 3.794 -2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.315 1.510 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.671 1.695 -4.180 1.00 0.00 H new ATOM 266 N ALA A 16 -7.186 6.410 -5.171 1.00 0.00 N ATOM 267 CA ALA A 16 -7.660 7.821 -5.245 1.00 0.00 C ATOM 268 C ALA A 16 -8.465 8.025 -6.531 1.00 0.00 C ATOM 269 O ALA A 16 -9.028 9.077 -6.761 1.00 0.00 O ATOM 270 CB ALA A 16 -6.456 8.766 -5.243 1.00 0.00 C ATOM 0 H ALA A 16 -6.185 6.279 -5.316 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.292 8.035 -4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.803 9.798 -5.297 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.883 8.624 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.823 8.551 -6.104 1.00 0.00 H new ATOM 276 N ARG A 17 -8.527 7.027 -7.370 1.00 0.00 N ATOM 277 CA ARG A 17 -9.297 7.165 -8.638 1.00 0.00 C ATOM 278 C ARG A 17 -9.953 5.827 -8.984 1.00 0.00 C ATOM 279 O ARG A 17 -9.668 5.232 -10.004 1.00 0.00 O ATOM 280 CB ARG A 17 -8.350 7.575 -9.769 1.00 0.00 C ATOM 281 CG ARG A 17 -7.113 6.675 -9.750 1.00 0.00 C ATOM 282 CD ARG A 17 -6.190 7.052 -10.910 1.00 0.00 C ATOM 283 NE ARG A 17 -5.280 5.911 -11.211 1.00 0.00 N ATOM 284 CZ ARG A 17 -4.237 6.091 -11.974 1.00 0.00 C ATOM 285 NH1 ARG A 17 -4.168 7.140 -12.748 1.00 0.00 N ATOM 286 NH2 ARG A 17 -3.263 5.222 -11.965 1.00 0.00 N ATOM 0 H ARG A 17 -8.077 6.122 -7.232 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.067 7.927 -8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.858 7.493 -10.730 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.056 8.618 -9.651 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.586 6.783 -8.802 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.410 5.629 -9.832 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.780 7.303 -11.792 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.608 7.937 -10.653 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.473 4.989 -10.820 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.929 7.819 -12.756 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.353 7.281 -13.345 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.317 4.402 -11.361 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.448 5.363 -12.562 1.00 0.00 H new ATOM 300 N GLY A 18 -10.827 5.348 -8.142 1.00 0.00 N ATOM 301 CA GLY A 18 -11.498 4.047 -8.424 1.00 0.00 C ATOM 302 C GLY A 18 -12.626 3.824 -7.416 1.00 0.00 C ATOM 303 O GLY A 18 -12.544 4.238 -6.276 1.00 0.00 O ATOM 0 H GLY A 18 -11.106 5.801 -7.271 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.897 4.044 -9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.776 3.233 -8.363 1.00 0.00 H new ATOM 307 N THR A 19 -13.678 3.171 -7.826 1.00 0.00 N ATOM 308 CA THR A 19 -14.810 2.919 -6.892 1.00 0.00 C ATOM 309 C THR A 19 -15.030 1.411 -6.751 1.00 0.00 C ATOM 310 O THR A 19 -16.103 0.961 -6.403 1.00 0.00 O ATOM 311 CB THR A 19 -16.081 3.572 -7.442 1.00 0.00 C ATOM 312 OG1 THR A 19 -16.528 2.849 -8.580 1.00 0.00 O ATOM 313 CG2 THR A 19 -15.781 5.018 -7.840 1.00 0.00 C ATOM 0 H THR A 19 -13.802 2.801 -8.768 1.00 0.00 H new ATOM 0 HA THR A 19 -14.577 3.344 -5.916 1.00 0.00 H new ATOM 0 HB THR A 19 -16.857 3.561 -6.676 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.343 3.265 -8.932 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.686 5.483 -8.232 1.00 0.00 H new ATOM 0 HG22 THR A 19 -15.437 5.572 -6.966 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.006 5.031 -8.606 1.00 0.00 H new ATOM 321 N ASP A 20 -14.020 0.627 -7.016 1.00 0.00 N ATOM 322 CA ASP A 20 -14.171 -0.850 -6.895 1.00 0.00 C ATOM 323 C ASP A 20 -12.879 -1.449 -6.335 1.00 0.00 C ATOM 324 O ASP A 20 -12.208 -2.223 -6.988 1.00 0.00 O ATOM 325 CB ASP A 20 -14.459 -1.451 -8.273 1.00 0.00 C ATOM 326 CG ASP A 20 -15.321 -2.705 -8.115 1.00 0.00 C ATOM 327 OD1 ASP A 20 -16.094 -2.754 -7.172 1.00 0.00 O ATOM 328 OD2 ASP A 20 -15.194 -3.595 -8.939 1.00 0.00 O ATOM 0 H ASP A 20 -13.097 0.946 -7.311 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.998 -1.077 -6.223 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.972 -0.721 -8.899 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -13.524 -1.701 -8.775 1.00 0.00 H new ATOM 333 N SER A 21 -12.527 -1.098 -5.128 1.00 0.00 N ATOM 334 CA SER A 21 -11.282 -1.645 -4.524 1.00 0.00 C ATOM 335 C SER A 21 -11.207 -1.242 -3.050 1.00 0.00 C ATOM 336 O SER A 21 -10.138 -1.117 -2.486 1.00 0.00 O ATOM 337 CB SER A 21 -10.066 -1.090 -5.267 1.00 0.00 C ATOM 338 OG SER A 21 -9.855 -1.847 -6.452 1.00 0.00 O ATOM 0 H SER A 21 -13.050 -0.455 -4.534 1.00 0.00 H new ATOM 0 HA SER A 21 -11.290 -2.732 -4.602 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.225 -0.041 -5.515 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.183 -1.137 -4.630 1.00 0.00 H new ATOM 0 HG SER A 21 -10.681 -2.316 -6.692 1.00 0.00 H new ATOM 344 N ASN A 22 -12.332 -1.041 -2.419 1.00 0.00 N ATOM 345 CA ASN A 22 -12.320 -0.651 -0.981 1.00 0.00 C ATOM 346 C ASN A 22 -12.521 -1.897 -0.123 1.00 0.00 C ATOM 347 O ASN A 22 -12.870 -1.821 1.039 1.00 0.00 O ATOM 348 CB ASN A 22 -13.446 0.349 -0.709 1.00 0.00 C ATOM 349 CG ASN A 22 -12.861 1.757 -0.587 1.00 0.00 C ATOM 350 OD1 ASN A 22 -13.172 2.478 0.340 1.00 0.00 O ATOM 351 ND2 ASN A 22 -12.021 2.182 -1.491 1.00 0.00 N ATOM 0 H ASN A 22 -13.258 -1.130 -2.837 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.365 -0.188 -0.735 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -14.178 0.317 -1.516 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.971 0.081 0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.626 3.120 -1.419 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.760 1.577 -2.269 1.00 0.00 H new ATOM 358 N ALA A 23 -12.301 -3.045 -0.693 1.00 0.00 N ATOM 359 CA ALA A 23 -12.472 -4.310 0.069 1.00 0.00 C ATOM 360 C ALA A 23 -11.138 -5.060 0.124 1.00 0.00 C ATOM 361 O ALA A 23 -10.830 -5.728 1.091 1.00 0.00 O ATOM 362 CB ALA A 23 -13.519 -5.182 -0.625 1.00 0.00 C ATOM 0 H ALA A 23 -12.007 -3.163 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 23 -12.800 -4.082 1.083 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.646 -6.110 -0.068 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -14.469 -4.649 -0.664 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.189 -5.409 -1.639 1.00 0.00 H new ATOM 368 N GLU A 24 -10.346 -4.957 -0.909 1.00 0.00 N ATOM 369 CA GLU A 24 -9.038 -5.661 -0.925 1.00 0.00 C ATOM 370 C GLU A 24 -7.968 -4.787 -0.260 1.00 0.00 C ATOM 371 O GLU A 24 -6.793 -4.908 -0.544 1.00 0.00 O ATOM 372 CB GLU A 24 -8.637 -5.941 -2.376 1.00 0.00 C ATOM 373 CG GLU A 24 -9.754 -6.724 -3.071 1.00 0.00 C ATOM 374 CD GLU A 24 -9.176 -7.488 -4.264 1.00 0.00 C ATOM 375 OE1 GLU A 24 -9.082 -6.901 -5.329 1.00 0.00 O ATOM 376 OE2 GLU A 24 -8.839 -8.648 -4.092 1.00 0.00 O ATOM 0 H GLU A 24 -10.553 -4.412 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.124 -6.599 -0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -8.454 -5.004 -2.901 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.707 -6.509 -2.405 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.216 -7.419 -2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.536 -6.043 -3.406 1.00 0.00 H new ATOM 383 N LEU A 25 -8.364 -3.907 0.620 1.00 0.00 N ATOM 384 CA LEU A 25 -7.370 -3.028 1.297 1.00 0.00 C ATOM 385 C LEU A 25 -6.711 -3.789 2.449 1.00 0.00 C ATOM 386 O LEU A 25 -5.656 -3.421 2.925 1.00 0.00 O ATOM 387 CB LEU A 25 -8.081 -1.789 1.844 1.00 0.00 C ATOM 388 CG LEU A 25 -8.074 -0.687 0.785 1.00 0.00 C ATOM 389 CD1 LEU A 25 -9.480 -0.101 0.644 1.00 0.00 C ATOM 390 CD2 LEU A 25 -7.103 0.416 1.208 1.00 0.00 C ATOM 0 H LEU A 25 -9.334 -3.760 0.899 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.605 -2.725 0.582 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.106 -2.037 2.119 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.583 -1.441 2.749 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.759 -1.105 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.473 0.685 -0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.173 -0.887 0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.797 0.317 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.096 1.203 0.454 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.419 0.832 2.165 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.100 -0.000 1.307 1.00 0.00 H new ATOM 402 N ARG A 26 -7.325 -4.846 2.904 1.00 0.00 N ATOM 403 CA ARG A 26 -6.734 -5.627 4.026 1.00 0.00 C ATOM 404 C ARG A 26 -5.567 -6.470 3.505 1.00 0.00 C ATOM 405 O ARG A 26 -4.557 -6.624 4.164 1.00 0.00 O ATOM 406 CB ARG A 26 -7.800 -6.547 4.624 1.00 0.00 C ATOM 407 CG ARG A 26 -8.067 -6.145 6.076 1.00 0.00 C ATOM 408 CD ARG A 26 -8.593 -4.709 6.121 1.00 0.00 C ATOM 409 NE ARG A 26 -9.810 -4.596 5.267 1.00 0.00 N ATOM 410 CZ ARG A 26 -10.433 -3.454 5.168 1.00 0.00 C ATOM 411 NH1 ARG A 26 -9.948 -2.510 4.408 1.00 0.00 N ATOM 412 NH2 ARG A 26 -11.541 -3.255 5.828 1.00 0.00 N ATOM 0 H ARG A 26 -8.211 -5.203 2.547 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.372 -4.942 4.793 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.720 -6.481 4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.467 -7.584 4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.793 -6.823 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.151 -6.226 6.661 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.829 -4.429 7.148 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.825 -4.019 5.771 1.00 0.00 H new ATOM 0 HE ARG A 26 -10.155 -5.411 4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.082 -2.665 3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.435 -1.617 4.330 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.920 -3.993 6.422 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.028 -2.362 5.750 1.00 0.00 H new ATOM 426 N ALA A 27 -5.698 -7.019 2.329 1.00 0.00 N ATOM 427 CA ALA A 27 -4.600 -7.853 1.768 1.00 0.00 C ATOM 428 C ALA A 27 -3.363 -6.985 1.526 1.00 0.00 C ATOM 429 O ALA A 27 -2.255 -7.477 1.445 1.00 0.00 O ATOM 430 CB ALA A 27 -5.057 -8.472 0.445 1.00 0.00 C ATOM 0 H ALA A 27 -6.520 -6.925 1.732 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.350 -8.644 2.475 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.254 -9.083 0.033 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.935 -9.095 0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.308 -7.679 -0.260 1.00 0.00 H new ATOM 436 N MET A 28 -3.543 -5.698 1.410 1.00 0.00 N ATOM 437 CA MET A 28 -2.375 -4.803 1.173 1.00 0.00 C ATOM 438 C MET A 28 -1.570 -4.660 2.466 1.00 0.00 C ATOM 439 O MET A 28 -0.405 -4.315 2.448 1.00 0.00 O ATOM 440 CB MET A 28 -2.869 -3.425 0.727 1.00 0.00 C ATOM 441 CG MET A 28 -1.670 -2.511 0.470 1.00 0.00 C ATOM 442 SD MET A 28 -2.252 -0.826 0.156 1.00 0.00 S ATOM 443 CE MET A 28 -2.340 -0.291 1.882 1.00 0.00 C ATOM 0 H MET A 28 -4.446 -5.228 1.469 1.00 0.00 H new ATOM 0 HA MET A 28 -1.742 -5.232 0.396 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.469 -3.518 -0.178 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.512 -2.992 1.493 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.000 -2.522 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.098 -2.875 -0.384 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.650 0.753 1.924 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.063 -0.906 2.417 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.360 -0.397 2.346 1.00 0.00 H new ATOM 453 N GLU A 29 -2.180 -4.923 3.589 1.00 0.00 N ATOM 454 CA GLU A 29 -1.449 -4.802 4.881 1.00 0.00 C ATOM 455 C GLU A 29 -0.241 -5.742 4.875 1.00 0.00 C ATOM 456 O GLU A 29 0.880 -5.329 5.098 1.00 0.00 O ATOM 457 CB GLU A 29 -2.382 -5.179 6.034 1.00 0.00 C ATOM 458 CG GLU A 29 -1.646 -5.006 7.364 1.00 0.00 C ATOM 459 CD GLU A 29 -2.529 -5.511 8.507 1.00 0.00 C ATOM 460 OE1 GLU A 29 -3.706 -5.728 8.269 1.00 0.00 O ATOM 461 OE2 GLU A 29 -2.014 -5.672 9.601 1.00 0.00 O ATOM 0 H GLU A 29 -3.154 -5.217 3.667 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.109 -3.774 5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.273 -4.551 6.015 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.716 -6.210 5.923 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.706 -5.558 7.346 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.397 -3.956 7.520 1.00 0.00 H new ATOM 468 N ALA A 30 -0.460 -7.004 4.625 1.00 0.00 N ATOM 469 CA ALA A 30 0.670 -7.967 4.608 1.00 0.00 C ATOM 470 C ALA A 30 1.591 -7.663 3.424 1.00 0.00 C ATOM 471 O ALA A 30 2.797 -7.611 3.561 1.00 0.00 O ATOM 472 CB ALA A 30 0.118 -9.385 4.475 1.00 0.00 C ATOM 0 H ALA A 30 -1.376 -7.408 4.432 1.00 0.00 H new ATOM 0 HA ALA A 30 1.238 -7.879 5.534 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.943 -10.097 4.462 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.535 -9.602 5.320 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.449 -9.469 3.548 1.00 0.00 H new ATOM 478 N LYS A 31 1.033 -7.468 2.261 1.00 0.00 N ATOM 479 CA LYS A 31 1.875 -7.174 1.069 1.00 0.00 C ATOM 480 C LYS A 31 2.675 -5.890 1.300 1.00 0.00 C ATOM 481 O LYS A 31 3.628 -5.609 0.601 1.00 0.00 O ATOM 482 CB LYS A 31 0.978 -7.001 -0.158 1.00 0.00 C ATOM 483 CG LYS A 31 1.478 -7.909 -1.284 1.00 0.00 C ATOM 484 CD LYS A 31 1.209 -7.247 -2.636 1.00 0.00 C ATOM 485 CE LYS A 31 1.801 -8.111 -3.752 1.00 0.00 C ATOM 486 NZ LYS A 31 2.994 -7.429 -4.329 1.00 0.00 N ATOM 0 H LYS A 31 0.029 -7.500 2.085 1.00 0.00 H new ATOM 0 HA LYS A 31 2.565 -8.002 0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.053 -7.249 0.094 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.985 -5.961 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.545 -8.097 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.976 -8.876 -1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.136 -7.124 -2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.650 -6.251 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.082 -9.088 -3.360 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.055 -8.282 -4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 3.396 -8.016 -5.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.712 -6.506 -4.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.707 -7.288 -3.585 1.00 0.00 H new ATOM 500 N LEU A 32 2.296 -5.107 2.271 1.00 0.00 N ATOM 501 CA LEU A 32 3.038 -3.844 2.538 1.00 0.00 C ATOM 502 C LEU A 32 4.520 -4.159 2.755 1.00 0.00 C ATOM 503 O LEU A 32 5.368 -3.766 1.979 1.00 0.00 O ATOM 504 CB LEU A 32 2.471 -3.171 3.790 1.00 0.00 C ATOM 505 CG LEU A 32 3.254 -1.890 4.079 1.00 0.00 C ATOM 506 CD1 LEU A 32 2.385 -0.674 3.752 1.00 0.00 C ATOM 507 CD2 LEU A 32 3.643 -1.854 5.559 1.00 0.00 C ATOM 0 H LEU A 32 1.506 -5.287 2.890 1.00 0.00 H new ATOM 0 HA LEU A 32 2.929 -3.173 1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.416 -2.940 3.645 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.535 -3.849 4.641 1.00 0.00 H new ATOM 0 HG LEU A 32 4.154 -1.869 3.464 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.944 0.239 3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.106 -0.699 2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.485 -0.695 4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.201 -0.941 5.766 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.742 -1.876 6.173 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.263 -2.719 5.793 1.00 0.00 H new ATOM 519 N LYS A 33 4.839 -4.864 3.806 1.00 0.00 N ATOM 520 CA LYS A 33 6.263 -5.202 4.073 1.00 0.00 C ATOM 521 C LYS A 33 6.798 -6.104 2.959 1.00 0.00 C ATOM 522 O LYS A 33 7.968 -6.074 2.632 1.00 0.00 O ATOM 523 CB LYS A 33 6.371 -5.928 5.416 1.00 0.00 C ATOM 524 CG LYS A 33 6.213 -4.918 6.554 1.00 0.00 C ATOM 525 CD LYS A 33 6.199 -5.654 7.895 1.00 0.00 C ATOM 526 CE LYS A 33 6.561 -4.677 9.017 1.00 0.00 C ATOM 527 NZ LYS A 33 7.015 -5.440 10.213 1.00 0.00 N ATOM 0 H LYS A 33 4.173 -5.220 4.491 1.00 0.00 H new ATOM 0 HA LYS A 33 6.851 -4.285 4.106 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.602 -6.697 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.335 -6.432 5.493 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.031 -4.198 6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.289 -4.354 6.428 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.214 -6.083 8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.909 -6.481 7.875 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.348 -4.000 8.684 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.698 -4.062 9.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.261 -4.777 10.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.251 -6.069 10.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.850 -6.008 9.966 1.00 0.00 H new ATOM 541 N ALA A 34 5.953 -6.906 2.372 1.00 0.00 N ATOM 542 CA ALA A 34 6.419 -7.808 1.281 1.00 0.00 C ATOM 543 C ALA A 34 7.066 -6.978 0.171 1.00 0.00 C ATOM 544 O ALA A 34 7.997 -7.412 -0.479 1.00 0.00 O ATOM 545 CB ALA A 34 5.226 -8.579 0.710 1.00 0.00 C ATOM 0 H ALA A 34 4.961 -6.976 2.600 1.00 0.00 H new ATOM 0 HA ALA A 34 7.149 -8.511 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.567 -9.239 -0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.765 -9.173 1.499 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.495 -7.875 0.311 1.00 0.00 H new ATOM 551 N GLU A 35 6.583 -5.786 -0.054 1.00 0.00 N ATOM 552 CA GLU A 35 7.173 -4.935 -1.124 1.00 0.00 C ATOM 553 C GLU A 35 8.464 -4.292 -0.612 1.00 0.00 C ATOM 554 O GLU A 35 9.434 -4.168 -1.333 1.00 0.00 O ATOM 555 CB GLU A 35 6.178 -3.840 -1.513 1.00 0.00 C ATOM 556 CG GLU A 35 6.136 -3.708 -3.037 1.00 0.00 C ATOM 557 CD GLU A 35 6.936 -2.476 -3.465 1.00 0.00 C ATOM 558 OE1 GLU A 35 8.148 -2.584 -3.557 1.00 0.00 O ATOM 559 OE2 GLU A 35 6.324 -1.446 -3.694 1.00 0.00 O ATOM 0 H GLU A 35 5.806 -5.366 0.457 1.00 0.00 H new ATOM 0 HA GLU A 35 7.395 -5.551 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.186 -4.082 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 35 6.470 -2.891 -1.063 1.00 0.00 H new ATOM 0 HG2 GLU A 35 6.550 -4.603 -3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 35 5.104 -3.621 -3.377 1.00 0.00 H new ATOM 566 N ILE A 36 8.484 -3.880 0.626 1.00 0.00 N ATOM 567 CA ILE A 36 9.713 -3.245 1.178 1.00 0.00 C ATOM 568 C ILE A 36 10.933 -4.094 0.813 1.00 0.00 C ATOM 569 O ILE A 36 12.010 -3.583 0.580 1.00 0.00 O ATOM 570 CB ILE A 36 9.596 -3.144 2.700 1.00 0.00 C ATOM 571 CG1 ILE A 36 8.372 -2.299 3.061 1.00 0.00 C ATOM 572 CG2 ILE A 36 10.854 -2.481 3.265 1.00 0.00 C ATOM 573 CD1 ILE A 36 8.210 -2.258 4.582 1.00 0.00 C ATOM 0 H ILE A 36 7.703 -3.956 1.278 1.00 0.00 H new ATOM 0 HA ILE A 36 9.827 -2.246 0.757 1.00 0.00 H new ATOM 0 HB ILE A 36 9.489 -4.143 3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.487 -1.288 2.670 1.00 0.00 H new ATOM 0 HG13 ILE A 36 7.478 -2.720 2.601 1.00 0.00 H new ATOM 0 HG21 ILE A 36 10.771 -2.409 4.349 1.00 0.00 H new ATOM 0 HG22 ILE A 36 11.728 -3.079 3.007 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.960 -1.482 2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.338 -1.656 4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 36 8.076 -3.271 4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.100 -1.817 5.031 1.00 0.00 H new ATOM 585 N GLN A 37 10.771 -5.387 0.764 1.00 0.00 N ATOM 586 CA GLN A 37 11.915 -6.270 0.416 1.00 0.00 C ATOM 587 C GLN A 37 12.221 -6.146 -1.078 1.00 0.00 C ATOM 588 O GLN A 37 13.233 -5.599 -1.471 1.00 0.00 O ATOM 589 CB GLN A 37 11.558 -7.722 0.745 1.00 0.00 C ATOM 590 CG GLN A 37 12.834 -8.503 1.068 1.00 0.00 C ATOM 591 CD GLN A 37 13.358 -9.176 -0.202 1.00 0.00 C ATOM 592 OE1 GLN A 37 13.230 -8.639 -1.285 1.00 0.00 O ATOM 593 NE2 GLN A 37 13.948 -10.337 -0.116 1.00 0.00 N ATOM 0 H GLN A 37 9.892 -5.870 0.951 1.00 0.00 H new ATOM 0 HA GLN A 37 12.791 -5.972 0.992 1.00 0.00 H new ATOM 0 HB2 GLN A 37 10.874 -7.756 1.593 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.042 -8.181 -0.099 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.590 -7.832 1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.630 -9.253 1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.056 -10.788 0.792 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.301 -10.793 -0.957 1.00 0.00 H new ATOM 602 N LYS A 38 11.354 -6.649 -1.913 1.00 0.00 N ATOM 603 CA LYS A 38 11.593 -6.561 -3.380 1.00 0.00 C ATOM 604 C LYS A 38 11.894 -5.111 -3.764 1.00 0.00 C ATOM 605 O LYS A 38 12.507 -4.854 -4.781 1.00 0.00 O ATOM 606 CB LYS A 38 10.347 -7.041 -4.127 1.00 0.00 C ATOM 607 CG LYS A 38 9.920 -8.405 -3.582 1.00 0.00 C ATOM 608 CD LYS A 38 9.344 -9.253 -4.718 1.00 0.00 C ATOM 609 CE LYS A 38 9.999 -10.635 -4.704 1.00 0.00 C ATOM 610 NZ LYS A 38 11.385 -10.533 -5.243 1.00 0.00 N ATOM 0 H LYS A 38 10.490 -7.118 -1.642 1.00 0.00 H new ATOM 0 HA LYS A 38 12.443 -7.189 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.538 -6.320 -4.008 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.555 -7.113 -5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.774 -8.912 -3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.176 -8.277 -2.796 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.264 -9.349 -4.603 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.520 -8.765 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.021 -11.029 -3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.414 -11.332 -5.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.813 -11.480 -5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.356 -10.127 -6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.954 -9.921 -4.624 1.00 0.00 H new HETATM 624 N NH2 A 39 11.485 -4.144 -2.988 1.00 0.00 N TER 627 NH2 A 39