USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=5 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 NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ 180:sc= -0.0907 (180deg=-0.0907) USER MOD Single : A 4 LYS NZ :NH3+ -145:sc= -0.475 (180deg=-2.54!) USER MOD Single : A 9 GLN : amide:sc= -0.12 K(o=-0.12,f=-1!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 19 THR OG1 : rot -64:sc= 0.278 USER MOD Single : A 21 SER OG : rot 53:sc= 0.761 USER MOD Single : A 22 ASN : amide:sc= -0.0552 K(o=-0.055,f=-0.58) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0285) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.444 K(o=-0.44,f=-3.7!) USER MOD Single : A 38 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.293) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 -16.074 -1.515 -4.262 1.00 0.00 C HETATM 2 O1 SIN A 0 -16.968 -1.910 -4.992 1.00 0.00 O HETATM 3 O2 SIN A 0 -15.268 -2.248 -3.713 1.00 0.00 O HETATM 4 C2 SIN A 0 -15.991 -0.014 -3.976 1.00 0.00 C HETATM 5 C3 SIN A 0 -14.651 0.527 -4.478 1.00 0.00 C HETATM 6 C4 SIN A 0 -14.823 1.096 -5.888 1.00 0.00 C HETATM 7 O3 SIN A 0 -15.694 0.687 -6.631 1.00 0.00 O HETATM 0 H32 SIN A 0 -14.285 1.302 -3.804 1.00 0.00 H new HETATM 0 H31 SIN A 0 -13.906 -0.268 -4.484 1.00 0.00 H new HETATM 0 H22 SIN A 0 -16.813 0.507 -4.468 1.00 0.00 H new HETATM 0 H21 SIN A 0 -16.092 0.169 -2.906 1.00 0.00 H new ATOM 12 N ASP A 1 -13.964 1.996 -6.283 1.00 0.00 N ATOM 13 CA ASP A 1 -12.529 1.639 -6.408 1.00 0.00 C ATOM 14 C ASP A 1 -11.658 2.832 -6.003 1.00 0.00 C ATOM 15 O ASP A 1 -10.446 2.764 -6.034 1.00 0.00 O ATOM 16 CB ASP A 1 -12.222 1.257 -7.856 1.00 0.00 C ATOM 17 CG ASP A 1 -12.920 2.238 -8.800 1.00 0.00 C ATOM 18 OD1 ASP A 1 -12.877 3.426 -8.525 1.00 0.00 O ATOM 19 OD2 ASP A 1 -13.484 1.785 -9.782 1.00 0.00 O ATOM 0 H3 ASP A 1 -14.550 1.182 -6.559 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.313 0.796 -5.752 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.146 1.274 -8.028 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.561 0.240 -8.055 1.00 0.00 H new ATOM 24 N TRP A 2 -12.262 3.928 -5.633 1.00 0.00 N ATOM 25 CA TRP A 2 -11.465 5.120 -5.239 1.00 0.00 C ATOM 26 C TRP A 2 -10.475 4.747 -4.138 1.00 0.00 C ATOM 27 O TRP A 2 -9.390 5.286 -4.057 1.00 0.00 O ATOM 28 CB TRP A 2 -12.392 6.212 -4.713 1.00 0.00 C ATOM 29 CG TRP A 2 -12.980 5.757 -3.423 1.00 0.00 C ATOM 30 CD1 TRP A 2 -13.977 4.860 -3.316 1.00 0.00 C ATOM 31 CD2 TRP A 2 -12.617 6.137 -2.065 1.00 0.00 C ATOM 32 NE1 TRP A 2 -14.266 4.668 -1.977 1.00 0.00 N ATOM 33 CE2 TRP A 2 -13.453 5.435 -1.165 1.00 0.00 C ATOM 34 CE3 TRP A 2 -11.659 7.018 -1.532 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -13.338 5.602 0.216 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -11.541 7.189 -0.143 1.00 0.00 C ATOM 37 CH2 TRP A 2 -12.380 6.481 0.729 1.00 0.00 C ATOM 0 H TRP A 2 -13.274 4.048 -5.587 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.924 5.481 -6.114 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.839 7.141 -4.570 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.181 6.419 -5.436 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.471 4.370 -4.141 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.990 4.038 -1.632 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -11.009 7.568 -2.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -13.986 5.055 0.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.801 7.868 0.255 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.286 6.615 1.797 1.00 0.00 H new ATOM 48 N LEU A 3 -10.845 3.843 -3.276 1.00 0.00 N ATOM 49 CA LEU A 3 -9.925 3.459 -2.172 1.00 0.00 C ATOM 50 C LEU A 3 -8.605 2.959 -2.753 1.00 0.00 C ATOM 51 O LEU A 3 -7.550 3.212 -2.210 1.00 0.00 O ATOM 52 CB LEU A 3 -10.564 2.371 -1.314 1.00 0.00 C ATOM 53 CG LEU A 3 -10.620 2.858 0.133 1.00 0.00 C ATOM 54 CD1 LEU A 3 -12.075 3.107 0.534 1.00 0.00 C ATOM 55 CD2 LEU A 3 -10.006 1.802 1.052 1.00 0.00 C ATOM 0 H LEU A 3 -11.741 3.355 -3.288 1.00 0.00 H new ATOM 0 HA LEU A 3 -9.733 4.331 -1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -11.567 2.145 -1.676 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.986 1.449 -1.380 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.057 3.787 0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.114 3.454 1.566 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.508 3.864 -0.120 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.642 2.180 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.046 2.150 2.084 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -10.565 0.871 0.961 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.968 1.631 0.767 1.00 0.00 H new ATOM 67 N LYS A 4 -8.644 2.267 -3.858 1.00 0.00 N ATOM 68 CA LYS A 4 -7.370 1.786 -4.459 1.00 0.00 C ATOM 69 C LYS A 4 -6.395 2.960 -4.486 1.00 0.00 C ATOM 70 O LYS A 4 -5.218 2.815 -4.221 1.00 0.00 O ATOM 71 CB LYS A 4 -7.625 1.288 -5.883 1.00 0.00 C ATOM 72 CG LYS A 4 -7.061 -0.126 -6.040 1.00 0.00 C ATOM 73 CD LYS A 4 -7.872 -1.098 -5.182 1.00 0.00 C ATOM 74 CE LYS A 4 -8.487 -2.177 -6.075 1.00 0.00 C ATOM 75 NZ LYS A 4 -9.040 -1.546 -7.307 1.00 0.00 N ATOM 0 H LYS A 4 -9.493 2.016 -4.365 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.958 0.963 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.694 1.289 -6.094 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.157 1.959 -6.603 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.099 -0.430 -7.086 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -6.013 -0.146 -5.740 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.231 -1.556 -4.429 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -8.657 -0.561 -4.649 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.733 -2.918 -6.340 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.276 -2.703 -5.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.901 -2.051 -7.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.271 -0.551 -7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -8.334 -1.596 -8.069 1.00 0.00 H new ATOM 89 N ALA A 5 -6.891 4.132 -4.780 1.00 0.00 N ATOM 90 CA ALA A 5 -6.015 5.332 -4.797 1.00 0.00 C ATOM 91 C ALA A 5 -5.654 5.681 -3.351 1.00 0.00 C ATOM 92 O ALA A 5 -4.538 6.055 -3.047 1.00 0.00 O ATOM 93 CB ALA A 5 -6.766 6.502 -5.438 1.00 0.00 C ATOM 0 H ALA A 5 -7.869 4.307 -5.010 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.111 5.134 -5.373 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.124 7.383 -5.451 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.044 6.240 -6.459 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.665 6.717 -4.861 1.00 0.00 H new ATOM 99 N ARG A 6 -6.596 5.544 -2.455 1.00 0.00 N ATOM 100 CA ARG A 6 -6.323 5.845 -1.022 1.00 0.00 C ATOM 101 C ARG A 6 -5.076 5.078 -0.576 1.00 0.00 C ATOM 102 O ARG A 6 -4.293 5.550 0.224 1.00 0.00 O ATOM 103 CB ARG A 6 -7.516 5.394 -0.170 1.00 0.00 C ATOM 104 CG ARG A 6 -8.680 6.377 -0.334 1.00 0.00 C ATOM 105 CD ARG A 6 -8.522 7.531 0.660 1.00 0.00 C ATOM 106 NE ARG A 6 -7.074 7.770 0.925 1.00 0.00 N ATOM 107 CZ ARG A 6 -6.539 8.926 0.641 1.00 0.00 C ATOM 108 NH1 ARG A 6 -6.557 9.369 -0.586 1.00 0.00 N ATOM 109 NH2 ARG A 6 -5.980 9.636 1.583 1.00 0.00 N ATOM 0 H ARG A 6 -7.547 5.235 -2.657 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.166 6.916 -0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.829 4.394 -0.469 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.223 5.336 0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.703 6.762 -1.353 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.628 5.866 -0.165 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.982 8.434 0.260 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.038 7.296 1.591 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.501 7.029 1.329 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.989 8.812 -1.323 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.139 10.272 -0.808 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.961 9.287 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.562 10.539 1.361 1.00 0.00 H new ATOM 123 N VAL A 7 -4.897 3.889 -1.084 1.00 0.00 N ATOM 124 CA VAL A 7 -3.722 3.072 -0.695 1.00 0.00 C ATOM 125 C VAL A 7 -2.485 3.531 -1.472 1.00 0.00 C ATOM 126 O VAL A 7 -1.374 3.470 -0.982 1.00 0.00 O ATOM 127 CB VAL A 7 -4.014 1.608 -1.021 1.00 0.00 C ATOM 128 CG1 VAL A 7 -3.129 0.702 -0.163 1.00 0.00 C ATOM 129 CG2 VAL A 7 -5.487 1.307 -0.729 1.00 0.00 C ATOM 0 H VAL A 7 -5.523 3.448 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.532 3.189 0.372 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.804 1.423 -2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.340 -0.341 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.080 0.916 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.335 0.885 0.892 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.698 0.263 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.695 1.494 0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.118 1.950 -1.343 1.00 0.00 H new ATOM 139 N GLU A 8 -2.667 3.982 -2.682 1.00 0.00 N ATOM 140 CA GLU A 8 -1.501 4.436 -3.494 1.00 0.00 C ATOM 141 C GLU A 8 -0.838 5.642 -2.823 1.00 0.00 C ATOM 142 O GLU A 8 0.321 5.605 -2.462 1.00 0.00 O ATOM 143 CB GLU A 8 -1.980 4.834 -4.892 1.00 0.00 C ATOM 144 CG GLU A 8 -1.703 3.694 -5.873 1.00 0.00 C ATOM 145 CD GLU A 8 -2.327 4.025 -7.229 1.00 0.00 C ATOM 146 OE1 GLU A 8 -1.733 4.801 -7.959 1.00 0.00 O ATOM 147 OE2 GLU A 8 -3.390 3.499 -7.514 1.00 0.00 O ATOM 0 H GLU A 8 -3.573 4.056 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.778 3.624 -3.570 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.046 5.059 -4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.469 5.740 -5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.628 3.546 -5.982 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.116 2.761 -5.489 1.00 0.00 H new ATOM 154 N GLN A 9 -1.563 6.714 -2.662 1.00 0.00 N ATOM 155 CA GLN A 9 -0.972 7.926 -2.024 1.00 0.00 C ATOM 156 C GLN A 9 -0.302 7.544 -0.701 1.00 0.00 C ATOM 157 O GLN A 9 0.687 8.129 -0.305 1.00 0.00 O ATOM 158 CB GLN A 9 -2.077 8.950 -1.758 1.00 0.00 C ATOM 159 CG GLN A 9 -1.452 10.264 -1.286 1.00 0.00 C ATOM 160 CD GLN A 9 -1.168 11.157 -2.495 1.00 0.00 C ATOM 161 OE1 GLN A 9 -1.972 11.245 -3.402 1.00 0.00 O ATOM 162 NE2 GLN A 9 -0.050 11.828 -2.548 1.00 0.00 N ATOM 0 H GLN A 9 -2.539 6.804 -2.944 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.226 8.356 -2.692 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.659 9.117 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.765 8.570 -1.003 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.125 10.772 -0.595 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.528 10.065 -0.742 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.625 11.755 -1.787 1.00 0.00 H new ATOM 0 HE22 GLN A 9 0.148 12.426 -3.350 1.00 0.00 H new ATOM 171 N GLU A 10 -0.833 6.573 -0.012 1.00 0.00 N ATOM 172 CA GLU A 10 -0.230 6.162 1.286 1.00 0.00 C ATOM 173 C GLU A 10 1.164 5.573 1.051 1.00 0.00 C ATOM 174 O GLU A 10 2.142 6.028 1.609 1.00 0.00 O ATOM 175 CB GLU A 10 -1.121 5.110 1.950 1.00 0.00 C ATOM 176 CG GLU A 10 -1.650 5.654 3.278 1.00 0.00 C ATOM 177 CD GLU A 10 -2.107 4.491 4.161 1.00 0.00 C ATOM 178 OE1 GLU A 10 -3.051 3.820 3.779 1.00 0.00 O ATOM 179 OE2 GLU A 10 -1.506 4.293 5.203 1.00 0.00 O ATOM 0 H GLU A 10 -1.660 6.046 -0.292 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.146 7.034 1.934 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.952 4.855 1.293 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.555 4.194 2.120 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.872 6.225 3.785 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.481 6.336 3.098 1.00 0.00 H new ATOM 186 N LEU A 11 1.261 4.557 0.238 1.00 0.00 N ATOM 187 CA LEU A 11 2.588 3.932 -0.024 1.00 0.00 C ATOM 188 C LEU A 11 3.563 4.982 -0.562 1.00 0.00 C ATOM 189 O LEU A 11 4.765 4.823 -0.482 1.00 0.00 O ATOM 190 CB LEU A 11 2.428 2.814 -1.056 1.00 0.00 C ATOM 191 CG LEU A 11 1.560 1.698 -0.473 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.172 0.720 -1.584 1.00 0.00 C ATOM 193 CD2 LEU A 11 2.347 0.954 0.607 1.00 0.00 C ATOM 0 H LEU A 11 0.477 4.132 -0.257 1.00 0.00 H new ATOM 0 HA LEU A 11 2.980 3.522 0.907 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.971 3.207 -1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.405 2.420 -1.335 1.00 0.00 H new ATOM 0 HG LEU A 11 0.659 2.129 -0.037 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.553 -0.076 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.613 1.249 -2.356 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.073 0.289 -2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.730 0.158 1.024 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.248 0.523 0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.625 1.650 1.399 1.00 0.00 H new ATOM 205 N GLN A 12 3.060 6.051 -1.114 1.00 0.00 N ATOM 206 CA GLN A 12 3.964 7.102 -1.660 1.00 0.00 C ATOM 207 C GLN A 12 4.826 7.681 -0.536 1.00 0.00 C ATOM 208 O GLN A 12 6.035 7.748 -0.640 1.00 0.00 O ATOM 209 CB GLN A 12 3.128 8.220 -2.285 1.00 0.00 C ATOM 210 CG GLN A 12 3.838 8.753 -3.531 1.00 0.00 C ATOM 211 CD GLN A 12 2.804 9.083 -4.608 1.00 0.00 C ATOM 212 OE1 GLN A 12 1.760 9.632 -4.317 1.00 0.00 O ATOM 213 NE2 GLN A 12 3.051 8.769 -5.851 1.00 0.00 N ATOM 0 H GLN A 12 2.063 6.242 -1.211 1.00 0.00 H new ATOM 0 HA GLN A 12 4.610 6.660 -2.418 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.139 7.845 -2.549 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.981 9.025 -1.565 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.414 9.644 -3.281 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.544 8.011 -3.905 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.927 8.308 -6.096 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.368 8.985 -6.577 1.00 0.00 H new ATOM 222 N ALA A 13 4.215 8.107 0.536 1.00 0.00 N ATOM 223 CA ALA A 13 4.997 8.688 1.660 1.00 0.00 C ATOM 224 C ALA A 13 5.684 7.571 2.450 1.00 0.00 C ATOM 225 O ALA A 13 6.721 7.773 3.050 1.00 0.00 O ATOM 226 CB ALA A 13 4.047 9.452 2.581 1.00 0.00 C ATOM 0 H ALA A 13 3.206 8.077 0.680 1.00 0.00 H new ATOM 0 HA ALA A 13 5.757 9.362 1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.610 9.882 3.409 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.560 10.250 2.020 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.292 8.770 2.972 1.00 0.00 H new ATOM 232 N LEU A 14 5.114 6.398 2.462 1.00 0.00 N ATOM 233 CA LEU A 14 5.737 5.276 3.221 1.00 0.00 C ATOM 234 C LEU A 14 7.112 4.953 2.631 1.00 0.00 C ATOM 235 O LEU A 14 8.066 4.727 3.348 1.00 0.00 O ATOM 236 CB LEU A 14 4.839 4.040 3.136 1.00 0.00 C ATOM 237 CG LEU A 14 4.805 3.341 4.496 1.00 0.00 C ATOM 238 CD1 LEU A 14 3.485 3.659 5.202 1.00 0.00 C ATOM 239 CD2 LEU A 14 4.922 1.828 4.294 1.00 0.00 C ATOM 0 H LEU A 14 4.245 6.167 1.980 1.00 0.00 H new ATOM 0 HA LEU A 14 5.854 5.568 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.831 4.329 2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.213 3.357 2.373 1.00 0.00 H new ATOM 0 HG LEU A 14 5.637 3.693 5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.461 3.161 6.171 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.400 4.736 5.346 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.653 3.307 4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.898 1.329 5.263 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.090 1.477 3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.862 1.600 3.791 1.00 0.00 H new ATOM 251 N GLU A 15 7.224 4.927 1.331 1.00 0.00 N ATOM 252 CA GLU A 15 8.541 4.615 0.704 1.00 0.00 C ATOM 253 C GLU A 15 9.433 5.857 0.741 1.00 0.00 C ATOM 254 O GLU A 15 10.638 5.771 0.613 1.00 0.00 O ATOM 255 CB GLU A 15 8.328 4.183 -0.749 1.00 0.00 C ATOM 256 CG GLU A 15 7.763 5.354 -1.557 1.00 0.00 C ATOM 257 CD GLU A 15 8.176 5.207 -3.023 1.00 0.00 C ATOM 258 OE1 GLU A 15 8.999 4.352 -3.303 1.00 0.00 O ATOM 259 OE2 GLU A 15 7.661 5.953 -3.840 1.00 0.00 O ATOM 0 H GLU A 15 6.463 5.108 0.677 1.00 0.00 H new ATOM 0 HA GLU A 15 9.021 3.807 1.256 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.272 3.851 -1.182 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.643 3.336 -0.790 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.676 5.376 -1.474 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.132 6.298 -1.157 1.00 0.00 H new ATOM 266 N ALA A 16 8.853 7.012 0.913 1.00 0.00 N ATOM 267 CA ALA A 16 9.670 8.257 0.956 1.00 0.00 C ATOM 268 C ALA A 16 10.852 8.060 1.909 1.00 0.00 C ATOM 269 O ALA A 16 11.998 8.200 1.529 1.00 0.00 O ATOM 270 CB ALA A 16 8.805 9.418 1.449 1.00 0.00 C ATOM 0 H ALA A 16 7.848 7.148 1.026 1.00 0.00 H new ATOM 0 HA ALA A 16 10.043 8.481 -0.043 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.403 10.329 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.964 9.559 0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.431 9.194 2.448 1.00 0.00 H new ATOM 276 N ARG A 17 10.584 7.736 3.144 1.00 0.00 N ATOM 277 CA ARG A 17 11.693 7.530 4.119 1.00 0.00 C ATOM 278 C ARG A 17 11.371 6.327 5.007 1.00 0.00 C ATOM 279 O ARG A 17 11.174 6.458 6.199 1.00 0.00 O ATOM 280 CB ARG A 17 11.848 8.780 4.988 1.00 0.00 C ATOM 281 CG ARG A 17 13.065 9.581 4.520 1.00 0.00 C ATOM 282 CD ARG A 17 13.068 10.950 5.203 1.00 0.00 C ATOM 283 NE ARG A 17 14.303 11.693 4.822 1.00 0.00 N ATOM 284 CZ ARG A 17 15.238 11.903 5.708 1.00 0.00 C ATOM 285 NH1 ARG A 17 15.439 11.038 6.663 1.00 0.00 N ATOM 286 NH2 ARG A 17 15.974 12.979 5.636 1.00 0.00 N ATOM 0 H ARG A 17 9.645 7.605 3.521 1.00 0.00 H new ATOM 0 HA ARG A 17 12.623 7.346 3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 17 10.949 9.394 4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 17 11.967 8.496 6.034 1.00 0.00 H new ATOM 0 HG2 ARG A 17 13.982 9.042 4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.039 9.703 3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.185 11.517 4.909 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.023 10.828 6.285 1.00 0.00 H new ATOM 0 HE ARG A 17 14.417 12.037 3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.865 10.196 6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 17 16.170 11.203 7.355 1.00 0.00 H new ATOM 0 HH21 ARG A 17 15.818 13.655 4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.705 13.144 6.328 1.00 0.00 H new ATOM 300 N GLY A 18 11.315 5.154 4.437 1.00 0.00 N ATOM 301 CA GLY A 18 11.003 3.945 5.250 1.00 0.00 C ATOM 302 C GLY A 18 12.279 3.438 5.924 1.00 0.00 C ATOM 303 O GLY A 18 12.873 4.114 6.740 1.00 0.00 O ATOM 0 H GLY A 18 11.472 4.981 3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.252 4.184 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.581 3.166 4.615 1.00 0.00 H new ATOM 307 N THR A 19 12.704 2.251 5.590 1.00 0.00 N ATOM 308 CA THR A 19 13.940 1.699 6.212 1.00 0.00 C ATOM 309 C THR A 19 14.080 0.222 5.842 1.00 0.00 C ATOM 310 O THR A 19 13.594 -0.649 6.535 1.00 0.00 O ATOM 311 CB THR A 19 13.850 1.838 7.734 1.00 0.00 C ATOM 312 OG1 THR A 19 14.727 0.903 8.346 1.00 0.00 O ATOM 313 CG2 THR A 19 12.415 1.567 8.188 1.00 0.00 C ATOM 0 H THR A 19 12.249 1.639 4.913 1.00 0.00 H new ATOM 0 HA THR A 19 14.808 2.249 5.848 1.00 0.00 H new ATOM 0 HB THR A 19 14.136 2.849 8.025 1.00 0.00 H new ATOM 0 HG1 THR A 19 14.428 -0.008 8.143 1.00 0.00 H new ATOM 0 HG21 THR A 19 12.351 1.666 9.272 1.00 0.00 H new ATOM 0 HG22 THR A 19 11.743 2.285 7.718 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.126 0.557 7.898 1.00 0.00 H new ATOM 321 N ASP A 20 14.737 -0.067 4.752 1.00 0.00 N ATOM 322 CA ASP A 20 14.904 -1.489 4.339 1.00 0.00 C ATOM 323 C ASP A 20 13.529 -2.099 4.058 1.00 0.00 C ATOM 324 O ASP A 20 13.098 -3.016 4.728 1.00 0.00 O ATOM 325 CB ASP A 20 15.587 -2.271 5.464 1.00 0.00 C ATOM 326 CG ASP A 20 17.090 -2.347 5.194 1.00 0.00 C ATOM 327 OD1 ASP A 20 17.780 -1.396 5.520 1.00 0.00 O ATOM 328 OD2 ASP A 20 17.527 -3.357 4.665 1.00 0.00 O ATOM 0 H ASP A 20 15.165 0.619 4.130 1.00 0.00 H new ATOM 0 HA ASP A 20 15.517 -1.538 3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 20 15.403 -1.785 6.422 1.00 0.00 H new ATOM 0 HB3 ASP A 20 15.168 -3.275 5.530 1.00 0.00 H new ATOM 333 N SER A 21 12.837 -1.598 3.071 1.00 0.00 N ATOM 334 CA SER A 21 11.493 -2.149 2.748 1.00 0.00 C ATOM 335 C SER A 21 10.926 -1.429 1.522 1.00 0.00 C ATOM 336 O SER A 21 9.760 -1.094 1.472 1.00 0.00 O ATOM 337 CB SER A 21 10.556 -1.943 3.939 1.00 0.00 C ATOM 338 OG SER A 21 10.773 -2.974 4.893 1.00 0.00 O ATOM 0 H SER A 21 13.146 -0.830 2.475 1.00 0.00 H new ATOM 0 HA SER A 21 11.580 -3.214 2.535 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.736 -0.968 4.393 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.518 -1.953 3.606 1.00 0.00 H new ATOM 0 HG SER A 21 11.727 -3.019 5.114 1.00 0.00 H new ATOM 344 N ASN A 22 11.743 -1.190 0.532 1.00 0.00 N ATOM 345 CA ASN A 22 11.247 -0.494 -0.690 1.00 0.00 C ATOM 346 C ASN A 22 10.992 -1.516 -1.792 1.00 0.00 C ATOM 347 O ASN A 22 10.846 -1.182 -2.951 1.00 0.00 O ATOM 348 CB ASN A 22 12.294 0.509 -1.163 1.00 0.00 C ATOM 349 CG ASN A 22 13.493 -0.240 -1.748 1.00 0.00 C ATOM 350 OD1 ASN A 22 14.329 -0.735 -1.019 1.00 0.00 O ATOM 351 ND2 ASN A 22 13.613 -0.347 -3.044 1.00 0.00 N ATOM 0 H ASN A 22 12.730 -1.446 0.516 1.00 0.00 H new ATOM 0 HA ASN A 22 10.319 0.028 -0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.864 1.172 -1.914 1.00 0.00 H new ATOM 0 HB3 ASN A 22 12.614 1.136 -0.331 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.408 -0.846 -3.443 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.912 0.068 -3.657 1.00 0.00 H new ATOM 358 N ALA A 23 10.939 -2.759 -1.431 1.00 0.00 N ATOM 359 CA ALA A 23 10.696 -3.825 -2.436 1.00 0.00 C ATOM 360 C ALA A 23 9.430 -4.600 -2.062 1.00 0.00 C ATOM 361 O ALA A 23 8.638 -4.960 -2.909 1.00 0.00 O ATOM 362 CB ALA A 23 11.890 -4.779 -2.462 1.00 0.00 C ATOM 0 H ALA A 23 11.055 -3.089 -0.473 1.00 0.00 H new ATOM 0 HA ALA A 23 10.568 -3.376 -3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.714 -5.562 -3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.791 -4.227 -2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.018 -5.229 -1.478 1.00 0.00 H new ATOM 368 N GLU A 24 9.236 -4.859 -0.798 1.00 0.00 N ATOM 369 CA GLU A 24 8.024 -5.610 -0.368 1.00 0.00 C ATOM 370 C GLU A 24 6.770 -4.835 -0.778 1.00 0.00 C ATOM 371 O GLU A 24 5.682 -5.375 -0.822 1.00 0.00 O ATOM 372 CB GLU A 24 8.042 -5.776 1.154 1.00 0.00 C ATOM 373 CG GLU A 24 9.147 -6.758 1.548 1.00 0.00 C ATOM 374 CD GLU A 24 10.372 -5.980 2.034 1.00 0.00 C ATOM 375 OE1 GLU A 24 11.204 -5.647 1.207 1.00 0.00 O ATOM 376 OE2 GLU A 24 10.455 -5.730 3.225 1.00 0.00 O ATOM 0 H GLU A 24 9.865 -4.583 -0.044 1.00 0.00 H new ATOM 0 HA GLU A 24 8.017 -6.591 -0.843 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.210 -4.812 1.634 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.076 -6.141 1.502 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.792 -7.426 2.333 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.414 -7.382 0.695 1.00 0.00 H new ATOM 383 N LEU A 25 6.912 -3.573 -1.075 1.00 0.00 N ATOM 384 CA LEU A 25 5.729 -2.760 -1.477 1.00 0.00 C ATOM 385 C LEU A 25 5.005 -3.441 -2.641 1.00 0.00 C ATOM 386 O LEU A 25 3.815 -3.280 -2.822 1.00 0.00 O ATOM 387 CB LEU A 25 6.191 -1.368 -1.907 1.00 0.00 C ATOM 388 CG LEU A 25 6.692 -0.600 -0.684 1.00 0.00 C ATOM 389 CD1 LEU A 25 7.542 0.587 -1.137 1.00 0.00 C ATOM 390 CD2 LEU A 25 5.494 -0.093 0.123 1.00 0.00 C ATOM 0 H LEU A 25 7.798 -3.068 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 25 5.047 -2.673 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.985 -1.449 -2.650 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.369 -0.829 -2.377 1.00 0.00 H new ATOM 0 HG LEU A 25 7.297 -1.261 -0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 25 7.898 1.134 -0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 25 8.395 0.226 -1.712 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.940 1.249 -1.759 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.849 0.455 0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.890 0.567 -0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.889 -0.940 0.448 1.00 0.00 H new ATOM 402 N ARG A 26 5.712 -4.199 -3.433 1.00 0.00 N ATOM 403 CA ARG A 26 5.059 -4.886 -4.582 1.00 0.00 C ATOM 404 C ARG A 26 4.246 -6.076 -4.070 1.00 0.00 C ATOM 405 O ARG A 26 3.150 -6.334 -4.527 1.00 0.00 O ATOM 406 CB ARG A 26 6.130 -5.380 -5.557 1.00 0.00 C ATOM 407 CG ARG A 26 6.733 -4.187 -6.301 1.00 0.00 C ATOM 408 CD ARG A 26 5.748 -3.697 -7.364 1.00 0.00 C ATOM 409 NE ARG A 26 5.472 -2.248 -7.155 1.00 0.00 N ATOM 410 CZ ARG A 26 4.910 -1.844 -6.048 1.00 0.00 C ATOM 411 NH1 ARG A 26 3.674 -2.172 -5.787 1.00 0.00 N ATOM 412 NH2 ARG A 26 5.583 -1.114 -5.202 1.00 0.00 N ATOM 0 H ARG A 26 6.712 -4.372 -3.334 1.00 0.00 H new ATOM 0 HA ARG A 26 4.397 -4.188 -5.094 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.910 -5.916 -5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.694 -6.082 -6.267 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.957 -3.383 -5.600 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.675 -4.475 -6.768 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.160 -3.860 -8.360 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.821 -4.267 -7.306 1.00 0.00 H new ATOM 0 HE ARG A 26 5.722 -1.572 -7.877 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.148 -2.744 -6.448 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.234 -1.857 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.549 -0.858 -5.405 1.00 0.00 H new ATOM 0 HH22 ARG A 26 5.143 -0.799 -4.337 1.00 0.00 H new ATOM 426 N ALA A 27 4.775 -6.805 -3.126 1.00 0.00 N ATOM 427 CA ALA A 27 4.037 -7.978 -2.588 1.00 0.00 C ATOM 428 C ALA A 27 2.814 -7.504 -1.799 1.00 0.00 C ATOM 429 O ALA A 27 1.869 -8.242 -1.599 1.00 0.00 O ATOM 430 CB ALA A 27 4.959 -8.777 -1.665 1.00 0.00 C ATOM 0 H ALA A 27 5.688 -6.637 -2.704 1.00 0.00 H new ATOM 0 HA ALA A 27 3.709 -8.608 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.420 -9.638 -1.269 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.828 -9.120 -2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.287 -8.143 -0.841 1.00 0.00 H new ATOM 436 N MET A 28 2.823 -6.280 -1.345 1.00 0.00 N ATOM 437 CA MET A 28 1.660 -5.766 -0.567 1.00 0.00 C ATOM 438 C MET A 28 0.409 -5.768 -1.447 1.00 0.00 C ATOM 439 O MET A 28 -0.701 -5.873 -0.964 1.00 0.00 O ATOM 440 CB MET A 28 1.950 -4.338 -0.100 1.00 0.00 C ATOM 441 CG MET A 28 1.121 -4.031 1.149 1.00 0.00 C ATOM 442 SD MET A 28 2.136 -3.123 2.342 1.00 0.00 S ATOM 443 CE MET A 28 1.421 -3.842 3.841 1.00 0.00 C ATOM 0 H MET A 28 3.584 -5.615 -1.479 1.00 0.00 H new ATOM 0 HA MET A 28 1.494 -6.408 0.298 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.012 -4.224 0.118 1.00 0.00 H new ATOM 0 HB3 MET A 28 1.710 -3.629 -0.892 1.00 0.00 H new ATOM 0 HG2 MET A 28 0.244 -3.443 0.880 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.759 -4.958 1.595 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.909 -3.416 4.717 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.354 -3.622 3.877 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.569 -4.922 3.833 1.00 0.00 H new ATOM 453 N GLU A 29 0.577 -5.648 -2.735 1.00 0.00 N ATOM 454 CA GLU A 29 -0.604 -5.639 -3.645 1.00 0.00 C ATOM 455 C GLU A 29 -1.460 -6.882 -3.394 1.00 0.00 C ATOM 456 O GLU A 29 -2.672 -6.813 -3.342 1.00 0.00 O ATOM 457 CB GLU A 29 -0.126 -5.638 -5.098 1.00 0.00 C ATOM 458 CG GLU A 29 -0.655 -4.392 -5.810 1.00 0.00 C ATOM 459 CD GLU A 29 -0.077 -4.330 -7.225 1.00 0.00 C ATOM 460 OE1 GLU A 29 0.578 -5.282 -7.617 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.299 -3.333 -7.891 1.00 0.00 O ATOM 0 H GLU A 29 1.481 -5.556 -3.197 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.199 -4.746 -3.453 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.963 -5.655 -5.133 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.475 -6.536 -5.607 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.744 -4.418 -5.851 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.379 -3.497 -5.253 1.00 0.00 H new ATOM 468 N ALA A 30 -0.841 -8.020 -3.246 1.00 0.00 N ATOM 469 CA ALA A 30 -1.615 -9.268 -3.007 1.00 0.00 C ATOM 470 C ALA A 30 -2.524 -9.093 -1.788 1.00 0.00 C ATOM 471 O ALA A 30 -3.681 -9.467 -1.806 1.00 0.00 O ATOM 472 CB ALA A 30 -0.641 -10.418 -2.756 1.00 0.00 C ATOM 0 H ALA A 30 0.171 -8.139 -3.281 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.230 -9.487 -3.880 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.200 -11.337 -2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.003 -10.546 -3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.029 -10.193 -1.882 1.00 0.00 H new ATOM 478 N LYS A 31 -2.009 -8.541 -0.724 1.00 0.00 N ATOM 479 CA LYS A 31 -2.837 -8.356 0.497 1.00 0.00 C ATOM 480 C LYS A 31 -3.747 -7.135 0.338 1.00 0.00 C ATOM 481 O LYS A 31 -4.692 -6.956 1.081 1.00 0.00 O ATOM 482 CB LYS A 31 -1.920 -8.153 1.704 1.00 0.00 C ATOM 483 CG LYS A 31 -1.269 -9.485 2.081 1.00 0.00 C ATOM 484 CD LYS A 31 0.182 -9.499 1.596 1.00 0.00 C ATOM 485 CE LYS A 31 0.938 -10.636 2.283 1.00 0.00 C ATOM 486 NZ LYS A 31 1.336 -10.211 3.655 1.00 0.00 N ATOM 0 H LYS A 31 -1.047 -8.210 -0.649 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.455 -9.242 0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.153 -7.414 1.471 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.491 -7.764 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.304 -9.626 3.161 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.821 -10.311 1.634 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.214 -9.628 0.514 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.660 -8.545 1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.310 -11.526 2.334 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.821 -10.902 1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.343 -10.421 3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.176 -9.189 3.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.767 -10.726 4.357 1.00 0.00 H new ATOM 500 N LEU A 32 -3.472 -6.291 -0.617 1.00 0.00 N ATOM 501 CA LEU A 32 -4.326 -5.084 -0.809 1.00 0.00 C ATOM 502 C LEU A 32 -5.795 -5.503 -0.892 1.00 0.00 C ATOM 503 O LEU A 32 -6.670 -4.837 -0.376 1.00 0.00 O ATOM 504 CB LEU A 32 -3.923 -4.371 -2.103 1.00 0.00 C ATOM 505 CG LEU A 32 -4.976 -3.318 -2.459 1.00 0.00 C ATOM 506 CD1 LEU A 32 -5.112 -2.317 -1.309 1.00 0.00 C ATOM 507 CD2 LEU A 32 -4.545 -2.575 -3.726 1.00 0.00 C ATOM 0 H LEU A 32 -2.695 -6.384 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.190 -4.407 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.948 -3.898 -1.981 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.828 -5.093 -2.914 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.934 -3.809 -2.629 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.862 -1.569 -1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.417 -2.842 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.154 -1.827 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.294 -1.825 -3.981 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.586 -2.086 -3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.448 -3.284 -4.548 1.00 0.00 H new ATOM 519 N LYS A 33 -6.074 -6.601 -1.540 1.00 0.00 N ATOM 520 CA LYS A 33 -7.485 -7.057 -1.658 1.00 0.00 C ATOM 521 C LYS A 33 -8.034 -7.405 -0.272 1.00 0.00 C ATOM 522 O LYS A 33 -9.102 -6.970 0.110 1.00 0.00 O ATOM 523 CB LYS A 33 -7.549 -8.293 -2.558 1.00 0.00 C ATOM 524 CG LYS A 33 -8.657 -8.109 -3.597 1.00 0.00 C ATOM 525 CD LYS A 33 -8.898 -9.432 -4.328 1.00 0.00 C ATOM 526 CE LYS A 33 -10.202 -9.345 -5.124 1.00 0.00 C ATOM 527 NZ LYS A 33 -9.991 -8.500 -6.333 1.00 0.00 N ATOM 0 H LYS A 33 -5.384 -7.201 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 33 -8.086 -6.258 -2.093 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.591 -8.444 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.741 -9.183 -1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.575 -7.778 -3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.376 -7.334 -4.310 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.065 -9.647 -4.997 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.951 -10.251 -3.611 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.529 -10.343 -5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.991 -8.920 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.877 -8.441 -6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.698 -7.545 -6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.250 -8.923 -6.927 1.00 0.00 H new ATOM 541 N ALA A 34 -7.314 -8.189 0.483 1.00 0.00 N ATOM 542 CA ALA A 34 -7.799 -8.567 1.842 1.00 0.00 C ATOM 543 C ALA A 34 -7.964 -7.311 2.700 1.00 0.00 C ATOM 544 O ALA A 34 -8.588 -7.339 3.742 1.00 0.00 O ATOM 545 CB ALA A 34 -6.785 -9.503 2.503 1.00 0.00 C ATOM 0 H ALA A 34 -6.412 -8.584 0.218 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.761 -9.072 1.753 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -7.139 -9.780 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.669 -10.401 1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.824 -8.996 2.588 1.00 0.00 H new ATOM 551 N GLU A 35 -7.410 -6.209 2.274 1.00 0.00 N ATOM 552 CA GLU A 35 -7.538 -4.957 3.070 1.00 0.00 C ATOM 553 C GLU A 35 -8.884 -4.296 2.766 1.00 0.00 C ATOM 554 O GLU A 35 -9.495 -3.686 3.621 1.00 0.00 O ATOM 555 CB GLU A 35 -6.403 -3.999 2.700 1.00 0.00 C ATOM 556 CG GLU A 35 -6.345 -2.857 3.716 1.00 0.00 C ATOM 557 CD GLU A 35 -5.031 -2.092 3.551 1.00 0.00 C ATOM 558 OE1 GLU A 35 -4.926 -1.331 2.603 1.00 0.00 O ATOM 559 OE2 GLU A 35 -4.151 -2.280 4.375 1.00 0.00 O ATOM 0 H GLU A 35 -6.875 -6.122 1.410 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.481 -5.194 4.132 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.453 -4.533 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.562 -3.600 1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -7.190 -2.184 3.571 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.423 -3.253 4.729 1.00 0.00 H new ATOM 566 N ILE A 36 -9.350 -4.413 1.553 1.00 0.00 N ATOM 567 CA ILE A 36 -10.655 -3.793 1.191 1.00 0.00 C ATOM 568 C ILE A 36 -11.736 -4.263 2.166 1.00 0.00 C ATOM 569 O ILE A 36 -12.698 -3.566 2.422 1.00 0.00 O ATOM 570 CB ILE A 36 -11.035 -4.209 -0.232 1.00 0.00 C ATOM 571 CG1 ILE A 36 -9.857 -3.944 -1.177 1.00 0.00 C ATOM 572 CG2 ILE A 36 -12.243 -3.390 -0.700 1.00 0.00 C ATOM 573 CD1 ILE A 36 -9.281 -2.552 -0.906 1.00 0.00 C ATOM 0 H ILE A 36 -8.882 -4.912 0.796 1.00 0.00 H new ATOM 0 HA ILE A 36 -10.569 -2.708 1.245 1.00 0.00 H new ATOM 0 HB ILE A 36 -11.283 -5.270 -0.241 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -9.086 -4.701 -1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.186 -4.016 -2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.513 -3.687 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -13.086 -3.570 -0.032 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -11.991 -2.330 -0.687 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -8.444 -2.367 -1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.053 -1.800 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.935 -2.496 0.126 1.00 0.00 H new ATOM 585 N GLN A 37 -11.588 -5.439 2.711 1.00 0.00 N ATOM 586 CA GLN A 37 -12.610 -5.949 3.668 1.00 0.00 C ATOM 587 C GLN A 37 -12.837 -4.913 4.770 1.00 0.00 C ATOM 588 O GLN A 37 -13.951 -4.504 5.030 1.00 0.00 O ATOM 589 CB GLN A 37 -12.120 -7.259 4.290 1.00 0.00 C ATOM 590 CG GLN A 37 -13.309 -8.019 4.881 1.00 0.00 C ATOM 591 CD GLN A 37 -13.162 -9.513 4.585 1.00 0.00 C ATOM 592 OE1 GLN A 37 -12.277 -9.915 3.855 1.00 0.00 O ATOM 593 NE2 GLN A 37 -13.997 -10.359 5.123 1.00 0.00 N ATOM 0 H GLN A 37 -10.805 -6.068 2.535 1.00 0.00 H new ATOM 0 HA GLN A 37 -13.546 -6.128 3.139 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -11.624 -7.869 3.535 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -11.384 -7.052 5.067 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -13.360 -7.855 5.957 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -14.240 -7.644 4.457 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -14.740 -10.023 5.736 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -13.907 -11.357 4.931 1.00 0.00 H new ATOM 602 N LYS A 38 -11.789 -4.483 5.420 1.00 0.00 N ATOM 603 CA LYS A 38 -11.947 -3.472 6.503 1.00 0.00 C ATOM 604 C LYS A 38 -12.762 -2.288 5.979 1.00 0.00 C ATOM 605 O LYS A 38 -13.072 -1.375 6.719 1.00 0.00 O ATOM 606 CB LYS A 38 -10.568 -2.982 6.950 1.00 0.00 C ATOM 607 CG LYS A 38 -9.738 -4.169 7.441 1.00 0.00 C ATOM 608 CD LYS A 38 -8.729 -3.690 8.485 1.00 0.00 C ATOM 609 CE LYS A 38 -7.475 -4.564 8.422 1.00 0.00 C ATOM 610 NZ LYS A 38 -6.505 -3.969 7.460 1.00 0.00 N ATOM 0 H LYS A 38 -10.831 -4.788 5.247 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.464 -3.925 7.349 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.060 -2.488 6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.673 -2.244 7.746 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.390 -4.929 7.872 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.218 -4.634 6.603 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.468 -2.648 8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.169 -3.739 9.481 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.022 -4.642 9.411 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.738 -5.575 8.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.056 -4.726 6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.005 -3.321 6.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.776 -3.443 7.983 1.00 0.00 H new HETATM 624 N NH2 A 39 -13.100 -2.251 4.720 1.00 0.00 N TER 627 NH2 A 39