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 H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -117:sc= -0.0278 (180deg=-0.254) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.4!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -53:sc= 0.208 USER MOD Single : A 22 ASN : amide:sc= -1.33! C(o=-1.3!,f=-7.3!) USER MOD Single : A 28 MET CE :methyl 146:sc= -0.49 (180deg=-2.24!) 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= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 -15.162 1.489 2.753 1.00 0.00 C HETATM 2 O1 SIN A 0 -15.242 1.282 1.554 1.00 0.00 O HETATM 3 O2 SIN A 0 -15.881 0.962 3.586 1.00 0.00 O HETATM 4 C2 SIN A 0 -14.114 2.490 3.240 1.00 0.00 C HETATM 5 C3 SIN A 0 -14.552 3.909 2.871 1.00 0.00 C HETATM 6 C4 SIN A 0 -13.523 4.531 1.924 1.00 0.00 C HETATM 7 O3 SIN A 0 -12.458 3.988 1.710 1.00 0.00 O HETATM 0 H32 SIN A 0 -15.533 3.886 2.395 1.00 0.00 H new HETATM 0 H31 SIN A 0 -14.648 4.517 3.771 1.00 0.00 H new HETATM 0 H22 SIN A 0 -13.990 2.406 4.320 1.00 0.00 H new HETATM 0 H21 SIN A 0 -13.147 2.268 2.789 1.00 0.00 H new ATOM 12 N ASP A 1 -13.887 5.590 1.255 1.00 0.00 N ATOM 13 CA ASP A 1 -12.931 6.236 0.313 1.00 0.00 C ATOM 14 C ASP A 1 -11.713 6.742 1.088 1.00 0.00 C ATOM 15 O ASP A 1 -10.615 6.796 0.571 1.00 0.00 O ATOM 16 CB ASP A 1 -13.619 7.413 -0.383 1.00 0.00 C ATOM 17 CG ASP A 1 -13.924 8.506 0.643 1.00 0.00 C ATOM 18 OD1 ASP A 1 -12.987 9.130 1.112 1.00 0.00 O ATOM 19 OD2 ASP A 1 -15.091 8.700 0.943 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.987 4.584 1.012 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.814 6.057 1.184 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.609 5.510 -0.433 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.978 7.808 -1.171 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.541 7.079 -0.859 1.00 0.00 H new ATOM 24 N TRP A 2 -11.900 7.119 2.324 1.00 0.00 N ATOM 25 CA TRP A 2 -10.759 7.627 3.130 1.00 0.00 C ATOM 26 C TRP A 2 -9.669 6.558 3.224 1.00 0.00 C ATOM 27 O TRP A 2 -8.497 6.859 3.276 1.00 0.00 O ATOM 28 CB TRP A 2 -11.236 7.964 4.542 1.00 0.00 C ATOM 29 CG TRP A 2 -11.559 6.692 5.247 1.00 0.00 C ATOM 30 CD1 TRP A 2 -12.689 5.990 5.063 1.00 0.00 C ATOM 31 CD2 TRP A 2 -10.759 5.949 6.212 1.00 0.00 C ATOM 32 NE1 TRP A 2 -12.652 4.861 5.866 1.00 0.00 N ATOM 33 CE2 TRP A 2 -11.479 4.793 6.594 1.00 0.00 C ATOM 34 CE3 TRP A 2 -9.495 6.168 6.791 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -10.959 3.884 7.519 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -8.969 5.256 7.721 1.00 0.00 C ATOM 37 CH2 TRP A 2 -9.700 4.116 8.084 1.00 0.00 C ATOM 0 H TRP A 2 -12.797 7.096 2.809 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.360 8.519 2.648 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.464 8.511 5.082 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.114 8.608 4.502 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.495 6.261 4.398 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.398 4.167 5.914 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -8.925 7.044 6.518 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.526 3.007 7.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.998 5.434 8.158 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.292 3.417 8.799 1.00 0.00 H new ATOM 48 N LEU A 3 -10.056 5.314 3.276 1.00 0.00 N ATOM 49 CA LEU A 3 -9.054 4.217 3.400 1.00 0.00 C ATOM 50 C LEU A 3 -7.994 4.334 2.304 1.00 0.00 C ATOM 51 O LEU A 3 -6.885 3.864 2.456 1.00 0.00 O ATOM 52 CB LEU A 3 -9.763 2.868 3.288 1.00 0.00 C ATOM 53 CG LEU A 3 -10.131 2.377 4.689 1.00 0.00 C ATOM 54 CD1 LEU A 3 -11.652 2.376 4.848 1.00 0.00 C ATOM 55 CD2 LEU A 3 -9.595 0.958 4.889 1.00 0.00 C ATOM 0 H LEU A 3 -11.028 5.008 3.238 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.562 4.295 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.660 2.964 2.676 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.116 2.143 2.794 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.690 3.040 5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.913 2.026 5.847 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.033 3.387 4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.095 1.714 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.857 0.607 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.035 0.295 4.144 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.511 0.960 4.778 1.00 0.00 H new ATOM 67 N LYS A 4 -8.313 4.954 1.206 1.00 0.00 N ATOM 68 CA LYS A 4 -7.302 5.090 0.119 1.00 0.00 C ATOM 69 C LYS A 4 -6.184 6.023 0.588 1.00 0.00 C ATOM 70 O LYS A 4 -5.020 5.801 0.318 1.00 0.00 O ATOM 71 CB LYS A 4 -7.966 5.670 -1.131 1.00 0.00 C ATOM 72 CG LYS A 4 -7.366 5.015 -2.377 1.00 0.00 C ATOM 73 CD LYS A 4 -8.402 5.017 -3.503 1.00 0.00 C ATOM 74 CE LYS A 4 -8.124 6.187 -4.449 1.00 0.00 C ATOM 75 NZ LYS A 4 -9.415 6.751 -4.934 1.00 0.00 N ATOM 0 H LYS A 4 -9.223 5.371 1.012 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.886 4.111 -0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.042 5.497 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.818 6.749 -1.167 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.472 5.555 -2.690 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.059 3.993 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.362 4.075 -4.050 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.406 5.102 -3.088 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.549 6.957 -3.934 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.522 5.851 -5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.227 7.546 -5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.947 6.015 -5.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.974 7.086 -4.123 1.00 0.00 H new ATOM 89 N ALA A 5 -6.531 7.066 1.291 1.00 0.00 N ATOM 90 CA ALA A 5 -5.497 8.018 1.784 1.00 0.00 C ATOM 91 C ALA A 5 -4.843 7.456 3.049 1.00 0.00 C ATOM 92 O ALA A 5 -3.691 7.719 3.335 1.00 0.00 O ATOM 93 CB ALA A 5 -6.164 9.355 2.112 1.00 0.00 C ATOM 0 H ALA A 5 -7.490 7.300 1.546 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.737 8.161 1.016 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.413 10.057 2.474 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.634 9.757 1.215 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.921 9.205 2.882 1.00 0.00 H new ATOM 99 N ARG A 6 -5.574 6.690 3.810 1.00 0.00 N ATOM 100 CA ARG A 6 -5.015 6.114 5.058 1.00 0.00 C ATOM 101 C ARG A 6 -4.173 4.874 4.717 1.00 0.00 C ATOM 102 O ARG A 6 -3.348 4.437 5.494 1.00 0.00 O ATOM 103 CB ARG A 6 -6.183 5.782 6.014 1.00 0.00 C ATOM 104 CG ARG A 6 -6.462 4.274 6.067 1.00 0.00 C ATOM 105 CD ARG A 6 -5.680 3.625 7.219 1.00 0.00 C ATOM 106 NE ARG A 6 -4.613 4.544 7.725 1.00 0.00 N ATOM 107 CZ ARG A 6 -4.142 4.390 8.932 1.00 0.00 C ATOM 108 NH1 ARG A 6 -4.787 4.884 9.953 1.00 0.00 N ATOM 109 NH2 ARG A 6 -3.022 3.745 9.117 1.00 0.00 N ATOM 0 H ARG A 6 -6.543 6.438 3.616 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.358 6.826 5.557 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.948 6.144 7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.081 6.307 5.688 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.530 4.100 6.200 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.179 3.812 5.121 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.363 3.372 8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.231 2.692 6.879 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.255 5.289 7.128 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.660 5.391 9.808 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.418 4.763 10.896 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.516 3.362 8.318 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.653 3.624 10.060 1.00 0.00 H new ATOM 123 N VAL A 7 -4.370 4.311 3.556 1.00 0.00 N ATOM 124 CA VAL A 7 -3.579 3.115 3.167 1.00 0.00 C ATOM 125 C VAL A 7 -2.219 3.564 2.631 1.00 0.00 C ATOM 126 O VAL A 7 -1.210 2.924 2.851 1.00 0.00 O ATOM 127 CB VAL A 7 -4.325 2.336 2.081 1.00 0.00 C ATOM 128 CG1 VAL A 7 -3.407 1.256 1.505 1.00 0.00 C ATOM 129 CG2 VAL A 7 -5.565 1.676 2.689 1.00 0.00 C ATOM 0 H VAL A 7 -5.046 4.630 2.861 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.437 2.473 4.036 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.627 3.019 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.938 0.701 0.732 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.522 1.723 1.073 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.106 0.573 2.299 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.097 1.121 1.917 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.262 0.993 3.483 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.220 2.443 3.101 1.00 0.00 H new ATOM 139 N GLU A 8 -2.184 4.665 1.930 1.00 0.00 N ATOM 140 CA GLU A 8 -0.892 5.162 1.382 1.00 0.00 C ATOM 141 C GLU A 8 0.086 5.403 2.534 1.00 0.00 C ATOM 142 O GLU A 8 1.288 5.374 2.359 1.00 0.00 O ATOM 143 CB GLU A 8 -1.130 6.474 0.631 1.00 0.00 C ATOM 144 CG GLU A 8 -0.041 6.664 -0.426 1.00 0.00 C ATOM 145 CD GLU A 8 -0.507 6.061 -1.752 1.00 0.00 C ATOM 146 OE1 GLU A 8 -1.668 6.235 -2.084 1.00 0.00 O ATOM 147 OE2 GLU A 8 0.305 5.435 -2.413 1.00 0.00 O ATOM 0 H GLU A 8 -2.997 5.242 1.713 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.475 4.423 0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.112 6.461 0.158 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.123 7.311 1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.176 7.725 -0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.883 6.186 -0.102 1.00 0.00 H new ATOM 154 N GLN A 9 -0.422 5.642 3.711 1.00 0.00 N ATOM 155 CA GLN A 9 0.471 5.888 4.874 1.00 0.00 C ATOM 156 C GLN A 9 1.268 4.620 5.191 1.00 0.00 C ATOM 157 O GLN A 9 2.479 4.599 5.106 1.00 0.00 O ATOM 158 CB GLN A 9 -0.371 6.276 6.091 1.00 0.00 C ATOM 159 CG GLN A 9 0.493 7.056 7.083 1.00 0.00 C ATOM 160 CD GLN A 9 -0.403 7.924 7.968 1.00 0.00 C ATOM 161 OE1 GLN A 9 -1.608 7.934 7.808 1.00 0.00 O ATOM 162 NE2 GLN A 9 0.137 8.659 8.900 1.00 0.00 N ATOM 0 H GLN A 9 -1.420 5.677 3.917 1.00 0.00 H new ATOM 0 HA GLN A 9 1.160 6.697 4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.222 6.882 5.779 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.773 5.382 6.568 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.071 6.367 7.698 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.207 7.681 6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.148 8.651 9.034 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.452 9.242 9.495 1.00 0.00 H new ATOM 171 N GLU A 10 0.597 3.561 5.558 1.00 0.00 N ATOM 172 CA GLU A 10 1.318 2.298 5.884 1.00 0.00 C ATOM 173 C GLU A 10 2.265 1.937 4.737 1.00 0.00 C ATOM 174 O GLU A 10 3.393 1.542 4.951 1.00 0.00 O ATOM 175 CB GLU A 10 0.305 1.168 6.081 1.00 0.00 C ATOM 176 CG GLU A 10 -0.353 1.304 7.456 1.00 0.00 C ATOM 177 CD GLU A 10 0.119 0.166 8.362 1.00 0.00 C ATOM 178 OE1 GLU A 10 -0.222 -0.971 8.079 1.00 0.00 O ATOM 179 OE2 GLU A 10 0.813 0.450 9.325 1.00 0.00 O ATOM 0 H GLU A 10 -0.418 3.517 5.646 1.00 0.00 H new ATOM 0 HA GLU A 10 1.893 2.436 6.800 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.453 1.205 5.298 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.802 0.201 5.998 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.097 2.266 7.900 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.438 1.277 7.356 1.00 0.00 H new ATOM 186 N LEU A 11 1.813 2.066 3.519 1.00 0.00 N ATOM 187 CA LEU A 11 2.685 1.726 2.360 1.00 0.00 C ATOM 188 C LEU A 11 3.994 2.513 2.451 1.00 0.00 C ATOM 189 O LEU A 11 5.071 1.958 2.362 1.00 0.00 O ATOM 190 CB LEU A 11 1.966 2.084 1.058 1.00 0.00 C ATOM 191 CG LEU A 11 0.832 1.089 0.810 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.294 1.781 0.039 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.359 -0.090 -0.011 1.00 0.00 C ATOM 0 H LEU A 11 0.877 2.392 3.277 1.00 0.00 H new ATOM 0 HA LEU A 11 2.903 0.658 2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.568 3.097 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.669 2.065 0.225 1.00 0.00 H new ATOM 0 HG LEU A 11 0.451 0.727 1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.103 1.072 -0.138 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.670 2.622 0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.088 2.142 -0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.551 -0.800 -0.188 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.739 0.273 -0.966 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.162 -0.584 0.536 1.00 0.00 H new ATOM 205 N GLN A 12 3.911 3.804 2.625 1.00 0.00 N ATOM 206 CA GLN A 12 5.152 4.624 2.718 1.00 0.00 C ATOM 207 C GLN A 12 5.959 4.193 3.944 1.00 0.00 C ATOM 208 O GLN A 12 7.151 4.414 4.024 1.00 0.00 O ATOM 209 CB GLN A 12 4.778 6.103 2.848 1.00 0.00 C ATOM 210 CG GLN A 12 5.792 6.954 2.082 1.00 0.00 C ATOM 211 CD GLN A 12 5.299 8.401 2.017 1.00 0.00 C ATOM 212 OE1 GLN A 12 4.466 8.734 1.197 1.00 0.00 O ATOM 213 NE2 GLN A 12 5.780 9.280 2.853 1.00 0.00 N ATOM 0 H GLN A 12 3.038 4.326 2.707 1.00 0.00 H new ATOM 0 HA GLN A 12 5.751 4.478 1.819 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.775 6.272 2.455 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.762 6.394 3.898 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.764 6.912 2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.927 6.559 1.075 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.479 9.000 3.541 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.457 10.247 2.818 1.00 0.00 H new ATOM 222 N ALA A 13 5.318 3.582 4.903 1.00 0.00 N ATOM 223 CA ALA A 13 6.043 3.141 6.124 1.00 0.00 C ATOM 224 C ALA A 13 6.933 1.940 5.792 1.00 0.00 C ATOM 225 O ALA A 13 7.983 1.756 6.375 1.00 0.00 O ATOM 226 CB ALA A 13 5.024 2.742 7.190 1.00 0.00 C ATOM 0 H ALA A 13 4.320 3.370 4.891 1.00 0.00 H new ATOM 0 HA ALA A 13 6.666 3.955 6.494 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.547 2.417 8.090 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.391 3.597 7.427 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.406 1.926 6.815 1.00 0.00 H new ATOM 232 N LEU A 14 6.522 1.119 4.864 1.00 0.00 N ATOM 233 CA LEU A 14 7.347 -0.068 4.504 1.00 0.00 C ATOM 234 C LEU A 14 8.506 0.362 3.601 1.00 0.00 C ATOM 235 O LEU A 14 9.639 -0.027 3.801 1.00 0.00 O ATOM 236 CB LEU A 14 6.478 -1.090 3.767 1.00 0.00 C ATOM 237 CG LEU A 14 7.153 -2.461 3.812 1.00 0.00 C ATOM 238 CD1 LEU A 14 6.165 -3.502 4.343 1.00 0.00 C ATOM 239 CD2 LEU A 14 7.598 -2.856 2.402 1.00 0.00 C ATOM 0 H LEU A 14 5.652 1.219 4.341 1.00 0.00 H new ATOM 0 HA LEU A 14 7.746 -0.517 5.413 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.491 -1.143 4.227 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.331 -0.779 2.733 1.00 0.00 H new ATOM 0 HG LEU A 14 8.021 -2.416 4.470 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.648 -4.479 4.374 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.846 -3.222 5.347 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.296 -3.548 3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.079 -3.833 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.729 -2.900 1.745 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.303 -2.116 2.022 1.00 0.00 H new ATOM 251 N GLU A 15 8.231 1.162 2.606 1.00 0.00 N ATOM 252 CA GLU A 15 9.319 1.613 1.691 1.00 0.00 C ATOM 253 C GLU A 15 10.284 2.522 2.454 1.00 0.00 C ATOM 254 O GLU A 15 11.447 2.630 2.118 1.00 0.00 O ATOM 255 CB GLU A 15 8.711 2.385 0.518 1.00 0.00 C ATOM 256 CG GLU A 15 9.825 3.083 -0.265 1.00 0.00 C ATOM 257 CD GLU A 15 9.451 3.134 -1.747 1.00 0.00 C ATOM 258 OE1 GLU A 15 8.282 2.955 -2.049 1.00 0.00 O ATOM 259 OE2 GLU A 15 10.339 3.350 -2.555 1.00 0.00 O ATOM 0 H GLU A 15 7.302 1.522 2.388 1.00 0.00 H new ATOM 0 HA GLU A 15 9.860 0.745 1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.164 1.705 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.994 3.120 0.885 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.976 4.092 0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.766 2.548 -0.134 1.00 0.00 H new ATOM 266 N ALA A 16 9.812 3.179 3.477 1.00 0.00 N ATOM 267 CA ALA A 16 10.701 4.082 4.259 1.00 0.00 C ATOM 268 C ALA A 16 11.737 3.251 5.019 1.00 0.00 C ATOM 269 O ALA A 16 12.683 3.776 5.572 1.00 0.00 O ATOM 270 CB ALA A 16 9.863 4.886 5.254 1.00 0.00 C ATOM 0 H ALA A 16 8.848 3.129 3.805 1.00 0.00 H new ATOM 0 HA ALA A 16 11.212 4.764 3.579 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.513 5.547 5.827 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.127 5.481 4.713 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.351 4.204 5.933 1.00 0.00 H new ATOM 276 N ARG A 17 11.568 1.957 5.054 1.00 0.00 N ATOM 277 CA ARG A 17 12.545 1.098 5.782 1.00 0.00 C ATOM 278 C ARG A 17 12.699 -0.237 5.051 1.00 0.00 C ATOM 279 O ARG A 17 12.461 -1.291 5.607 1.00 0.00 O ATOM 280 CB ARG A 17 12.041 0.847 7.204 1.00 0.00 C ATOM 281 CG ARG A 17 12.639 1.892 8.149 1.00 0.00 C ATOM 282 CD ARG A 17 11.730 2.061 9.367 1.00 0.00 C ATOM 283 NE ARG A 17 11.161 3.438 9.375 1.00 0.00 N ATOM 284 CZ ARG A 17 9.868 3.610 9.418 1.00 0.00 C ATOM 285 NH1 ARG A 17 9.142 2.913 10.249 1.00 0.00 N ATOM 286 NH2 ARG A 17 9.301 4.482 8.630 1.00 0.00 N ATOM 0 H ARG A 17 10.797 1.458 4.611 1.00 0.00 H new ATOM 0 HA ARG A 17 13.511 1.601 5.822 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.953 0.898 7.230 1.00 0.00 H new ATOM 0 HB3 ARG A 17 12.321 -0.155 7.529 1.00 0.00 H new ATOM 0 HG2 ARG A 17 13.635 1.583 8.466 1.00 0.00 H new ATOM 0 HG3 ARG A 17 12.751 2.844 7.631 1.00 0.00 H new ATOM 0 HD2 ARG A 17 10.927 1.324 9.340 1.00 0.00 H new ATOM 0 HD3 ARG A 17 12.294 1.884 10.283 1.00 0.00 H new ATOM 0 HE ARG A 17 11.782 4.247 9.347 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.585 2.232 10.866 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.132 3.049 10.281 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.868 5.028 7.982 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.291 4.618 8.662 1.00 0.00 H new ATOM 300 N GLY A 18 13.096 -0.203 3.809 1.00 0.00 N ATOM 301 CA GLY A 18 13.265 -1.471 3.045 1.00 0.00 C ATOM 302 C GLY A 18 14.370 -1.295 2.002 1.00 0.00 C ATOM 303 O GLY A 18 14.396 -0.327 1.269 1.00 0.00 O ATOM 0 H GLY A 18 13.311 0.648 3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.517 -2.286 3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.329 -1.741 2.556 1.00 0.00 H new ATOM 307 N THR A 19 15.285 -2.224 1.930 1.00 0.00 N ATOM 308 CA THR A 19 16.388 -2.107 0.934 1.00 0.00 C ATOM 309 C THR A 19 16.242 -3.201 -0.126 1.00 0.00 C ATOM 310 O THR A 19 17.110 -3.395 -0.954 1.00 0.00 O ATOM 311 CB THR A 19 17.734 -2.263 1.644 1.00 0.00 C ATOM 312 OG1 THR A 19 17.803 -3.549 2.244 1.00 0.00 O ATOM 313 CG2 THR A 19 17.873 -1.186 2.721 1.00 0.00 C ATOM 0 H THR A 19 15.316 -3.058 2.517 1.00 0.00 H new ATOM 0 HA THR A 19 16.339 -1.130 0.454 1.00 0.00 H new ATOM 0 HB THR A 19 18.542 -2.155 0.921 1.00 0.00 H new ATOM 0 HG1 THR A 19 18.665 -3.652 2.698 1.00 0.00 H new ATOM 0 HG21 THR A 19 18.832 -1.298 3.226 1.00 0.00 H new ATOM 0 HG22 THR A 19 17.819 -0.200 2.259 1.00 0.00 H new ATOM 0 HG23 THR A 19 17.066 -1.291 3.447 1.00 0.00 H new ATOM 321 N ASP A 20 15.152 -3.916 -0.108 1.00 0.00 N ATOM 322 CA ASP A 20 14.955 -4.996 -1.116 1.00 0.00 C ATOM 323 C ASP A 20 13.460 -5.278 -1.273 1.00 0.00 C ATOM 324 O ASP A 20 12.982 -6.346 -0.946 1.00 0.00 O ATOM 325 CB ASP A 20 15.669 -6.266 -0.650 1.00 0.00 C ATOM 326 CG ASP A 20 16.713 -6.677 -1.689 1.00 0.00 C ATOM 327 OD1 ASP A 20 17.294 -5.793 -2.299 1.00 0.00 O ATOM 328 OD2 ASP A 20 16.915 -7.868 -1.859 1.00 0.00 O ATOM 0 H ASP A 20 14.390 -3.800 0.560 1.00 0.00 H new ATOM 0 HA ASP A 20 15.368 -4.680 -2.074 1.00 0.00 H new ATOM 0 HB2 ASP A 20 16.148 -6.093 0.314 1.00 0.00 H new ATOM 0 HB3 ASP A 20 14.947 -7.070 -0.507 1.00 0.00 H new ATOM 333 N SER A 21 12.718 -4.330 -1.773 1.00 0.00 N ATOM 334 CA SER A 21 11.257 -4.544 -1.952 1.00 0.00 C ATOM 335 C SER A 21 10.624 -3.283 -2.543 1.00 0.00 C ATOM 336 O SER A 21 9.484 -2.962 -2.270 1.00 0.00 O ATOM 337 CB SER A 21 10.617 -4.851 -0.598 1.00 0.00 C ATOM 338 OG SER A 21 9.953 -6.106 -0.668 1.00 0.00 O ATOM 0 H SER A 21 13.062 -3.415 -2.066 1.00 0.00 H new ATOM 0 HA SER A 21 11.093 -5.382 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.379 -4.872 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.909 -4.066 -0.331 1.00 0.00 H new ATOM 0 HG SER A 21 9.338 -6.109 -1.431 1.00 0.00 H new ATOM 344 N ASN A 22 11.353 -2.566 -3.356 1.00 0.00 N ATOM 345 CA ASN A 22 10.789 -1.329 -3.965 1.00 0.00 C ATOM 346 C ASN A 22 10.202 -1.666 -5.335 1.00 0.00 C ATOM 347 O ASN A 22 10.040 -0.812 -6.183 1.00 0.00 O ATOM 348 CB ASN A 22 11.894 -0.282 -4.124 1.00 0.00 C ATOM 349 CG ASN A 22 12.592 -0.067 -2.779 1.00 0.00 C ATOM 350 OD1 ASN A 22 12.545 -0.918 -1.914 1.00 0.00 O ATOM 351 ND2 ASN A 22 13.242 1.044 -2.566 1.00 0.00 N ATOM 0 H ASN A 22 12.313 -2.784 -3.624 1.00 0.00 H new ATOM 0 HA ASN A 22 10.007 -0.929 -3.319 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.616 -0.611 -4.872 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.471 0.657 -4.480 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.711 1.198 -1.673 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.282 1.759 -3.292 1.00 0.00 H new ATOM 358 N ALA A 23 9.883 -2.911 -5.554 1.00 0.00 N ATOM 359 CA ALA A 23 9.307 -3.318 -6.860 1.00 0.00 C ATOM 360 C ALA A 23 7.978 -4.037 -6.626 1.00 0.00 C ATOM 361 O ALA A 23 7.007 -3.811 -7.320 1.00 0.00 O ATOM 362 CB ALA A 23 10.279 -4.260 -7.568 1.00 0.00 C ATOM 0 H ALA A 23 9.998 -3.667 -4.879 1.00 0.00 H new ATOM 0 HA ALA A 23 9.139 -2.436 -7.478 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.860 -4.561 -8.528 1.00 0.00 H new ATOM 0 HB2 ALA A 23 11.228 -3.749 -7.731 1.00 0.00 H new ATOM 0 HB3 ALA A 23 10.444 -5.143 -6.951 1.00 0.00 H new ATOM 368 N GLU A 24 7.927 -4.904 -5.652 1.00 0.00 N ATOM 369 CA GLU A 24 6.662 -5.637 -5.373 1.00 0.00 C ATOM 370 C GLU A 24 5.534 -4.631 -5.139 1.00 0.00 C ATOM 371 O GLU A 24 4.374 -4.924 -5.352 1.00 0.00 O ATOM 372 CB GLU A 24 6.840 -6.506 -4.126 1.00 0.00 C ATOM 373 CG GLU A 24 6.874 -5.619 -2.880 1.00 0.00 C ATOM 374 CD GLU A 24 6.882 -6.497 -1.627 1.00 0.00 C ATOM 375 OE1 GLU A 24 7.742 -7.358 -1.537 1.00 0.00 O ATOM 376 OE2 GLU A 24 6.029 -6.294 -0.779 1.00 0.00 O ATOM 0 H GLU A 24 8.708 -5.136 -5.038 1.00 0.00 H new ATOM 0 HA GLU A 24 6.413 -6.272 -6.223 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.023 -7.223 -4.051 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.763 -7.081 -4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.760 -4.984 -2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.008 -4.958 -2.868 1.00 0.00 H new ATOM 383 N LEU A 25 5.864 -3.446 -4.703 1.00 0.00 N ATOM 384 CA LEU A 25 4.810 -2.422 -4.458 1.00 0.00 C ATOM 385 C LEU A 25 3.913 -2.314 -5.691 1.00 0.00 C ATOM 386 O LEU A 25 2.707 -2.207 -5.585 1.00 0.00 O ATOM 387 CB LEU A 25 5.467 -1.067 -4.183 1.00 0.00 C ATOM 388 CG LEU A 25 6.264 -1.142 -2.879 1.00 0.00 C ATOM 389 CD1 LEU A 25 7.690 -0.644 -3.121 1.00 0.00 C ATOM 390 CD2 LEU A 25 5.592 -0.265 -1.821 1.00 0.00 C ATOM 0 H LEU A 25 6.818 -3.143 -4.506 1.00 0.00 H new ATOM 0 HA LEU A 25 4.211 -2.715 -3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.125 -0.796 -5.009 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.706 -0.290 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 25 6.294 -2.175 -2.532 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.257 -0.698 -2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.170 -1.267 -3.875 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.661 0.389 -3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.159 -0.318 -0.891 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.562 0.767 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.576 -0.619 -1.647 1.00 0.00 H new ATOM 402 N ARG A 26 4.489 -2.345 -6.861 1.00 0.00 N ATOM 403 CA ARG A 26 3.663 -2.249 -8.097 1.00 0.00 C ATOM 404 C ARG A 26 2.535 -3.279 -8.028 1.00 0.00 C ATOM 405 O ARG A 26 1.378 -2.962 -8.219 1.00 0.00 O ATOM 406 CB ARG A 26 4.537 -2.529 -9.321 1.00 0.00 C ATOM 407 CG ARG A 26 5.648 -1.481 -9.407 1.00 0.00 C ATOM 408 CD ARG A 26 5.074 -0.170 -9.949 1.00 0.00 C ATOM 409 NE ARG A 26 4.971 0.822 -8.842 1.00 0.00 N ATOM 410 CZ ARG A 26 6.000 1.051 -8.072 1.00 0.00 C ATOM 411 NH1 ARG A 26 6.964 1.827 -8.485 1.00 0.00 N ATOM 412 NH2 ARG A 26 6.064 0.504 -6.889 1.00 0.00 N ATOM 0 H ARG A 26 5.494 -2.432 -7.014 1.00 0.00 H new ATOM 0 HA ARG A 26 3.241 -1.247 -8.178 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.969 -3.527 -9.251 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.931 -2.506 -10.227 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.086 -1.319 -8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.448 -1.836 -10.057 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.713 0.219 -10.742 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.092 -0.345 -10.388 1.00 0.00 H new ATOM 0 HE ARG A 26 4.096 1.322 -8.686 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.914 2.255 -9.410 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.768 2.006 -7.883 1.00 0.00 H new ATOM 0 HH21 ARG A 26 5.310 -0.102 -6.566 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.868 0.683 -6.287 1.00 0.00 H new ATOM 426 N ALA A 27 2.863 -4.512 -7.752 1.00 0.00 N ATOM 427 CA ALA A 27 1.812 -5.561 -7.668 1.00 0.00 C ATOM 428 C ALA A 27 0.883 -5.258 -6.490 1.00 0.00 C ATOM 429 O ALA A 27 -0.289 -5.579 -6.513 1.00 0.00 O ATOM 430 CB ALA A 27 2.471 -6.926 -7.460 1.00 0.00 C ATOM 0 H ALA A 27 3.815 -4.837 -7.581 1.00 0.00 H new ATOM 0 HA ALA A 27 1.235 -5.573 -8.592 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.702 -7.696 -7.398 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.134 -7.142 -8.298 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.048 -6.914 -6.535 1.00 0.00 H new ATOM 436 N MET A 28 1.397 -4.642 -5.460 1.00 0.00 N ATOM 437 CA MET A 28 0.544 -4.318 -4.282 1.00 0.00 C ATOM 438 C MET A 28 -0.576 -3.369 -4.712 1.00 0.00 C ATOM 439 O MET A 28 -1.639 -3.343 -4.125 1.00 0.00 O ATOM 440 CB MET A 28 1.397 -3.646 -3.203 1.00 0.00 C ATOM 441 CG MET A 28 0.506 -3.236 -2.029 1.00 0.00 C ATOM 442 SD MET A 28 1.066 -4.073 -0.524 1.00 0.00 S ATOM 443 CE MET A 28 2.787 -3.515 -0.580 1.00 0.00 C ATOM 0 H MET A 28 2.371 -4.349 -5.384 1.00 0.00 H new ATOM 0 HA MET A 28 0.111 -5.235 -3.882 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.175 -4.329 -2.862 1.00 0.00 H new ATOM 0 HB3 MET A 28 1.900 -2.771 -3.615 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.542 -2.155 -1.892 1.00 0.00 H new ATOM 0 HG3 MET A 28 -0.532 -3.496 -2.238 1.00 0.00 H new ATOM 0 HE1 MET A 28 3.156 -3.370 0.435 1.00 0.00 H new ATOM 0 HE2 MET A 28 3.397 -4.265 -1.084 1.00 0.00 H new ATOM 0 HE3 MET A 28 2.847 -2.573 -1.126 1.00 0.00 H new ATOM 453 N GLU A 29 -0.347 -2.590 -5.734 1.00 0.00 N ATOM 454 CA GLU A 29 -1.402 -1.647 -6.201 1.00 0.00 C ATOM 455 C GLU A 29 -2.699 -2.421 -6.437 1.00 0.00 C ATOM 456 O GLU A 29 -3.751 -2.051 -5.955 1.00 0.00 O ATOM 457 CB GLU A 29 -0.955 -0.984 -7.505 1.00 0.00 C ATOM 458 CG GLU A 29 -1.040 0.537 -7.360 1.00 0.00 C ATOM 459 CD GLU A 29 0.197 1.180 -7.988 1.00 0.00 C ATOM 460 OE1 GLU A 29 0.399 0.994 -9.177 1.00 0.00 O ATOM 461 OE2 GLU A 29 0.922 1.849 -7.270 1.00 0.00 O ATOM 0 H GLU A 29 0.524 -2.566 -6.265 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.567 -0.879 -5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.066 -1.281 -7.745 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.585 -1.317 -8.329 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.942 0.909 -7.845 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.109 0.809 -6.307 1.00 0.00 H new ATOM 468 N ALA A 30 -2.633 -3.497 -7.174 1.00 0.00 N ATOM 469 CA ALA A 30 -3.856 -4.296 -7.439 1.00 0.00 C ATOM 470 C ALA A 30 -4.432 -4.797 -6.112 1.00 0.00 C ATOM 471 O ALA A 30 -5.628 -4.789 -5.900 1.00 0.00 O ATOM 472 CB ALA A 30 -3.493 -5.491 -8.321 1.00 0.00 C ATOM 0 H ALA A 30 -1.780 -3.855 -7.604 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.597 -3.678 -7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -4.387 -6.082 -8.519 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.077 -5.135 -9.263 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.755 -6.110 -7.810 1.00 0.00 H new ATOM 478 N LYS A 31 -3.587 -5.234 -5.219 1.00 0.00 N ATOM 479 CA LYS A 31 -4.080 -5.737 -3.907 1.00 0.00 C ATOM 480 C LYS A 31 -4.890 -4.642 -3.209 1.00 0.00 C ATOM 481 O LYS A 31 -5.756 -4.916 -2.402 1.00 0.00 O ATOM 482 CB LYS A 31 -2.886 -6.127 -3.033 1.00 0.00 C ATOM 483 CG LYS A 31 -2.814 -7.652 -2.912 1.00 0.00 C ATOM 484 CD LYS A 31 -2.814 -8.277 -4.309 1.00 0.00 C ATOM 485 CE LYS A 31 -1.642 -9.254 -4.433 1.00 0.00 C ATOM 486 NZ LYS A 31 -2.113 -10.635 -4.127 1.00 0.00 N ATOM 0 H LYS A 31 -2.575 -5.264 -5.342 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.715 -6.608 -4.066 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.963 -5.743 -3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.984 -5.678 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.912 -7.942 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.663 -8.022 -2.337 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.755 -8.798 -4.486 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.733 -7.498 -5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.227 -9.215 -5.440 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.844 -8.970 -3.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.318 -11.300 -4.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.490 -10.667 -3.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.861 -10.903 -4.798 1.00 0.00 H new ATOM 500 N LEU A 32 -4.615 -3.401 -3.510 1.00 0.00 N ATOM 501 CA LEU A 32 -5.368 -2.293 -2.861 1.00 0.00 C ATOM 502 C LEU A 32 -6.855 -2.411 -3.205 1.00 0.00 C ATOM 503 O LEU A 32 -7.710 -2.321 -2.346 1.00 0.00 O ATOM 504 CB LEU A 32 -4.834 -0.950 -3.364 1.00 0.00 C ATOM 505 CG LEU A 32 -4.334 -0.123 -2.179 1.00 0.00 C ATOM 506 CD1 LEU A 32 -2.831 -0.343 -2.000 1.00 0.00 C ATOM 507 CD2 LEU A 32 -4.603 1.360 -2.443 1.00 0.00 C ATOM 0 H LEU A 32 -3.901 -3.108 -4.177 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.241 -2.354 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.024 -1.112 -4.075 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.619 -0.410 -3.893 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.857 -0.433 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.475 0.247 -1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -2.638 -1.399 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.308 -0.033 -2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.247 1.950 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.080 1.669 -3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.674 1.518 -2.571 1.00 0.00 H new ATOM 519 N LYS A 33 -7.171 -2.605 -4.456 1.00 0.00 N ATOM 520 CA LYS A 33 -8.600 -2.722 -4.859 1.00 0.00 C ATOM 521 C LYS A 33 -9.240 -3.925 -4.160 1.00 0.00 C ATOM 522 O LYS A 33 -10.435 -3.963 -3.941 1.00 0.00 O ATOM 523 CB LYS A 33 -8.688 -2.910 -6.375 1.00 0.00 C ATOM 524 CG LYS A 33 -10.041 -2.402 -6.877 1.00 0.00 C ATOM 525 CD LYS A 33 -10.294 -2.929 -8.291 1.00 0.00 C ATOM 526 CE LYS A 33 -10.227 -4.458 -8.290 1.00 0.00 C ATOM 527 NZ LYS A 33 -10.810 -4.982 -9.557 1.00 0.00 N ATOM 0 H LYS A 33 -6.498 -2.688 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 33 -9.130 -1.814 -4.570 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.880 -2.368 -6.866 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.567 -3.963 -6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -10.836 -2.731 -6.208 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.055 -1.312 -6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.271 -2.598 -8.644 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.552 -2.523 -8.979 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.193 -4.787 -8.190 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.773 -4.856 -7.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.765 -6.021 -9.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.802 -4.679 -9.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.271 -4.612 -10.366 1.00 0.00 H new ATOM 541 N ALA A 34 -8.458 -4.910 -3.814 1.00 0.00 N ATOM 542 CA ALA A 34 -9.028 -6.110 -3.138 1.00 0.00 C ATOM 543 C ALA A 34 -9.667 -5.702 -1.808 1.00 0.00 C ATOM 544 O ALA A 34 -10.589 -6.335 -1.333 1.00 0.00 O ATOM 545 CB ALA A 34 -7.914 -7.126 -2.876 1.00 0.00 C ATOM 0 H ALA A 34 -7.450 -4.936 -3.970 1.00 0.00 H new ATOM 0 HA ALA A 34 -9.787 -6.557 -3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.331 -8.004 -2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.462 -7.423 -3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.154 -6.676 -2.237 1.00 0.00 H new ATOM 551 N GLU A 35 -9.184 -4.654 -1.198 1.00 0.00 N ATOM 552 CA GLU A 35 -9.766 -4.216 0.101 1.00 0.00 C ATOM 553 C GLU A 35 -10.903 -3.220 -0.147 1.00 0.00 C ATOM 554 O GLU A 35 -12.048 -3.483 0.160 1.00 0.00 O ATOM 555 CB GLU A 35 -8.681 -3.547 0.947 1.00 0.00 C ATOM 556 CG GLU A 35 -8.656 -4.184 2.338 1.00 0.00 C ATOM 557 CD GLU A 35 -9.300 -3.234 3.349 1.00 0.00 C ATOM 558 OE1 GLU A 35 -8.591 -2.391 3.875 1.00 0.00 O ATOM 559 OE2 GLU A 35 -10.491 -3.365 3.581 1.00 0.00 O ATOM 0 H GLU A 35 -8.412 -4.083 -1.543 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.158 -5.086 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.709 -3.659 0.466 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.875 -2.478 1.028 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.191 -5.133 2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.629 -4.401 2.631 1.00 0.00 H new ATOM 566 N ILE A 36 -10.594 -2.076 -0.694 1.00 0.00 N ATOM 567 CA ILE A 36 -11.656 -1.061 -0.954 1.00 0.00 C ATOM 568 C ILE A 36 -12.861 -1.727 -1.620 1.00 0.00 C ATOM 569 O ILE A 36 -13.971 -1.239 -1.544 1.00 0.00 O ATOM 570 CB ILE A 36 -11.107 0.030 -1.876 1.00 0.00 C ATOM 571 CG1 ILE A 36 -10.079 -0.577 -2.835 1.00 0.00 C ATOM 572 CG2 ILE A 36 -10.438 1.120 -1.037 1.00 0.00 C ATOM 573 CD1 ILE A 36 -9.877 0.361 -4.026 1.00 0.00 C ATOM 0 H ILE A 36 -9.652 -1.800 -0.972 1.00 0.00 H new ATOM 0 HA ILE A 36 -11.966 -0.619 -0.007 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.926 0.463 -2.449 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.132 -0.735 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.420 -1.553 -3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -10.047 1.897 -1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -11.169 1.555 -0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -9.620 0.686 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.145 -0.071 -4.709 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.825 0.496 -4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.517 1.327 -3.672 1.00 0.00 H new ATOM 585 N GLN A 37 -12.655 -2.836 -2.276 1.00 0.00 N ATOM 586 CA GLN A 37 -13.795 -3.524 -2.946 1.00 0.00 C ATOM 587 C GLN A 37 -14.989 -3.586 -1.991 1.00 0.00 C ATOM 588 O GLN A 37 -16.094 -3.221 -2.340 1.00 0.00 O ATOM 589 CB GLN A 37 -13.377 -4.943 -3.334 1.00 0.00 C ATOM 590 CG GLN A 37 -13.540 -5.127 -4.844 1.00 0.00 C ATOM 591 CD GLN A 37 -13.931 -6.575 -5.144 1.00 0.00 C ATOM 592 OE1 GLN A 37 -13.091 -7.384 -5.482 1.00 0.00 O ATOM 593 NE2 GLN A 37 -15.180 -6.938 -5.035 1.00 0.00 N ATOM 0 H GLN A 37 -11.749 -3.294 -2.377 1.00 0.00 H new ATOM 0 HA GLN A 37 -14.077 -2.970 -3.842 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -12.341 -5.120 -3.045 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -13.986 -5.672 -2.800 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -14.303 -4.447 -5.223 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -12.609 -4.878 -5.354 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -15.886 -6.258 -4.751 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -15.450 -7.901 -5.234 1.00 0.00 H new ATOM 602 N LYS A 38 -14.777 -4.046 -0.789 1.00 0.00 N ATOM 603 CA LYS A 38 -15.902 -4.131 0.185 1.00 0.00 C ATOM 604 C LYS A 38 -16.635 -2.788 0.236 1.00 0.00 C ATOM 605 O LYS A 38 -17.799 -2.706 -0.103 1.00 0.00 O ATOM 606 CB LYS A 38 -15.351 -4.466 1.572 1.00 0.00 C ATOM 607 CG LYS A 38 -16.166 -5.608 2.184 1.00 0.00 C ATOM 608 CD LYS A 38 -16.126 -5.505 3.710 1.00 0.00 C ATOM 609 CE LYS A 38 -17.091 -6.525 4.317 1.00 0.00 C ATOM 610 NZ LYS A 38 -18.320 -5.826 4.789 1.00 0.00 N ATOM 0 H LYS A 38 -13.874 -4.367 -0.439 1.00 0.00 H new ATOM 0 HA LYS A 38 -16.596 -4.911 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.302 -4.753 1.499 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -15.397 -3.587 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -17.197 -5.562 1.833 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.763 -6.569 1.863 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -15.114 -5.687 4.071 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -16.400 -4.498 4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -17.351 -7.281 3.576 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -16.613 -7.044 5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -18.977 -6.519 5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -18.063 -5.121 5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -18.779 -5.350 3.986 1.00 0.00 H new HETATM 624 N NH2 A 39 -15.988 -1.719 0.612 1.00 0.00 N TER 627 NH2 A 39