USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=6 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+ -175:sc= -0.0247 (180deg=-0.0255) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.143 X(o=-0.14,f=0) USER MOD Single : A 12 GLN : amide:sc= -3.62! C(o=-3.6!,f=-10!) USER MOD Single : A 19 THR OG1 : rot -44:sc= 0.943 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.222 X(o=-0.22,f=0.079) USER MOD Single : A 28 MET CE :methyl -119:sc= -0.0155 (180deg=-0.164) USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= 0.125 (180deg=0.000828) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 38 LYS NZ :NH3+ -139:sc= 0.15 (180deg=-1.02) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 14.192 -6.515 -2.958 1.00 0.00 C HETATM 2 O1 SIN A 0 15.189 -6.371 -2.270 1.00 0.00 O HETATM 3 O2 SIN A 0 13.932 -7.534 -3.577 1.00 0.00 O HETATM 4 C2 SIN A 0 13.231 -5.332 -3.085 1.00 0.00 C HETATM 5 C3 SIN A 0 14.032 -4.031 -3.181 1.00 0.00 C HETATM 6 C4 SIN A 0 13.701 -3.136 -1.985 1.00 0.00 C HETATM 7 O3 SIN A 0 12.549 -2.906 -1.675 1.00 0.00 O HETATM 0 H32 SIN A 0 15.100 -4.250 -3.200 1.00 0.00 H new HETATM 0 H31 SIN A 0 13.796 -3.514 -4.111 1.00 0.00 H new HETATM 0 H22 SIN A 0 12.605 -5.452 -3.969 1.00 0.00 H new HETATM 0 H21 SIN A 0 12.564 -5.298 -2.224 1.00 0.00 H new ATOM 12 N ASP A 1 14.689 -2.785 -1.209 1.00 0.00 N ATOM 13 CA ASP A 1 14.410 -2.387 0.197 1.00 0.00 C ATOM 14 C ASP A 1 13.968 -0.922 0.242 1.00 0.00 C ATOM 15 O ASP A 1 13.012 -0.575 0.907 1.00 0.00 O ATOM 16 CB ASP A 1 15.675 -2.563 1.040 1.00 0.00 C ATOM 17 CG ASP A 1 16.759 -1.603 0.545 1.00 0.00 C ATOM 18 OD1 ASP A 1 17.316 -1.863 -0.509 1.00 0.00 O ATOM 19 OD2 ASP A 1 17.016 -0.626 1.229 1.00 0.00 O ATOM 0 H3 ASP A 1 14.906 -3.801 -1.245 1.00 0.00 H new ATOM 0 HA ASP A 1 13.615 -3.016 0.597 1.00 0.00 H new ATOM 0 HB2 ASP A 1 15.455 -2.369 2.090 1.00 0.00 H new ATOM 0 HB3 ASP A 1 16.028 -3.592 0.974 1.00 0.00 H new ATOM 24 N TRP A 2 14.659 -0.056 -0.449 1.00 0.00 N ATOM 25 CA TRP A 2 14.276 1.379 -0.427 1.00 0.00 C ATOM 26 C TRP A 2 12.794 1.527 -0.775 1.00 0.00 C ATOM 27 O TRP A 2 12.162 2.508 -0.436 1.00 0.00 O ATOM 28 CB TRP A 2 15.106 2.162 -1.441 1.00 0.00 C ATOM 29 CG TRP A 2 14.695 1.758 -2.812 1.00 0.00 C ATOM 30 CD1 TRP A 2 15.102 0.635 -3.426 1.00 0.00 C ATOM 31 CD2 TRP A 2 13.798 2.436 -3.736 1.00 0.00 C ATOM 32 NE1 TRP A 2 14.529 0.579 -4.686 1.00 0.00 N ATOM 33 CE2 TRP A 2 13.712 1.670 -4.922 1.00 0.00 C ATOM 34 CE3 TRP A 2 13.063 3.634 -3.664 1.00 0.00 C ATOM 35 CZ2 TRP A 2 12.920 2.079 -5.997 1.00 0.00 C ATOM 36 CZ3 TRP A 2 12.266 4.048 -4.744 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.196 3.271 -5.908 1.00 0.00 C ATOM 0 H TRP A 2 15.470 -0.282 -1.025 1.00 0.00 H new ATOM 0 HA TRP A 2 14.461 1.772 0.573 1.00 0.00 H new ATOM 0 HB2 TRP A 2 14.958 3.233 -1.303 1.00 0.00 H new ATOM 0 HB3 TRP A 2 16.168 1.965 -1.292 1.00 0.00 H new ATOM 0 HD1 TRP A 2 15.768 -0.104 -3.006 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.690 -0.173 -5.356 1.00 0.00 H new ATOM 0 HE3 TRP A 2 13.112 4.240 -2.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.867 1.477 -6.892 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.705 4.969 -4.677 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.583 3.593 -6.736 1.00 0.00 H new ATOM 48 N LEU A 3 12.237 0.567 -1.459 1.00 0.00 N ATOM 49 CA LEU A 3 10.800 0.663 -1.838 1.00 0.00 C ATOM 50 C LEU A 3 9.963 0.873 -0.577 1.00 0.00 C ATOM 51 O LEU A 3 9.092 1.718 -0.530 1.00 0.00 O ATOM 52 CB LEU A 3 10.355 -0.634 -2.524 1.00 0.00 C ATOM 53 CG LEU A 3 10.747 -0.615 -4.004 1.00 0.00 C ATOM 54 CD1 LEU A 3 10.252 0.677 -4.654 1.00 0.00 C ATOM 55 CD2 LEU A 3 12.268 -0.704 -4.132 1.00 0.00 C ATOM 0 H LEU A 3 12.714 -0.279 -1.772 1.00 0.00 H new ATOM 0 HA LEU A 3 10.663 1.500 -2.523 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.814 -1.490 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.276 -0.752 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 3 10.290 -1.467 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.533 0.686 -5.707 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.167 0.735 -4.568 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.702 1.533 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.546 -0.690 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU A 3 12.726 0.145 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.618 -1.630 -3.676 1.00 0.00 H new ATOM 67 N LYS A 4 10.219 0.103 0.443 1.00 0.00 N ATOM 68 CA LYS A 4 9.439 0.247 1.705 1.00 0.00 C ATOM 69 C LYS A 4 9.334 1.728 2.079 1.00 0.00 C ATOM 70 O LYS A 4 8.321 2.182 2.572 1.00 0.00 O ATOM 71 CB LYS A 4 10.148 -0.519 2.824 1.00 0.00 C ATOM 72 CG LYS A 4 9.261 -1.676 3.292 1.00 0.00 C ATOM 73 CD LYS A 4 9.496 -2.896 2.400 1.00 0.00 C ATOM 74 CE LYS A 4 9.911 -4.089 3.263 1.00 0.00 C ATOM 75 NZ LYS A 4 8.744 -4.997 3.452 1.00 0.00 N ATOM 0 H LYS A 4 10.936 -0.622 0.458 1.00 0.00 H new ATOM 0 HA LYS A 4 8.437 -0.157 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 4 11.105 -0.901 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.362 0.150 3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.486 -1.923 4.330 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.212 -1.382 3.254 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.589 -3.134 1.845 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.271 -2.678 1.665 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.731 -4.627 2.787 1.00 0.00 H new ATOM 0 HE3 LYS A 4 10.276 -3.742 4.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.027 -5.808 4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.975 -4.480 3.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.416 -5.338 2.526 1.00 0.00 H new ATOM 89 N ALA A 5 10.371 2.486 1.846 1.00 0.00 N ATOM 90 CA ALA A 5 10.322 3.935 2.188 1.00 0.00 C ATOM 91 C ALA A 5 9.477 4.675 1.150 1.00 0.00 C ATOM 92 O ALA A 5 8.704 5.554 1.475 1.00 0.00 O ATOM 93 CB ALA A 5 11.740 4.510 2.190 1.00 0.00 C ATOM 0 H ALA A 5 11.247 2.165 1.435 1.00 0.00 H new ATOM 0 HA ALA A 5 9.879 4.058 3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.702 5.570 2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.345 3.984 2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.184 4.386 1.202 1.00 0.00 H new ATOM 99 N ARG A 6 9.626 4.331 -0.100 1.00 0.00 N ATOM 100 CA ARG A 6 8.844 5.014 -1.161 1.00 0.00 C ATOM 101 C ARG A 6 7.494 4.314 -1.348 1.00 0.00 C ATOM 102 O ARG A 6 6.752 4.615 -2.261 1.00 0.00 O ATOM 103 CB ARG A 6 9.632 4.975 -2.474 1.00 0.00 C ATOM 104 CG ARG A 6 9.575 3.566 -3.071 1.00 0.00 C ATOM 105 CD ARG A 6 8.645 3.566 -4.285 1.00 0.00 C ATOM 106 NE ARG A 6 9.295 4.293 -5.410 1.00 0.00 N ATOM 107 CZ ARG A 6 9.020 3.964 -6.641 1.00 0.00 C ATOM 108 NH1 ARG A 6 8.973 2.705 -6.984 1.00 0.00 N ATOM 109 NH2 ARG A 6 8.794 4.891 -7.530 1.00 0.00 N ATOM 0 H ARG A 6 10.259 3.603 -0.430 1.00 0.00 H new ATOM 0 HA ARG A 6 8.668 6.050 -0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.218 5.696 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.668 5.263 -2.296 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.574 3.243 -3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.217 2.857 -2.325 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.418 2.542 -4.583 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.698 4.041 -4.030 1.00 0.00 H new ATOM 0 HE ARG A 6 9.954 5.047 -5.218 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.151 1.980 -6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.758 2.446 -7.947 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.832 5.875 -7.262 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.579 4.633 -8.493 1.00 0.00 H new ATOM 123 N VAL A 7 7.170 3.380 -0.497 1.00 0.00 N ATOM 124 CA VAL A 7 5.875 2.665 -0.639 1.00 0.00 C ATOM 125 C VAL A 7 4.783 3.407 0.135 1.00 0.00 C ATOM 126 O VAL A 7 3.785 3.818 -0.423 1.00 0.00 O ATOM 127 CB VAL A 7 6.017 1.242 -0.097 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.640 0.585 -0.010 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.907 0.429 -1.040 1.00 0.00 C ATOM 0 H VAL A 7 7.747 3.083 0.290 1.00 0.00 H new ATOM 0 HA VAL A 7 5.599 2.626 -1.693 1.00 0.00 H new ATOM 0 HB VAL A 7 6.465 1.275 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.744 -0.429 0.376 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.002 1.164 0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.190 0.551 -1.002 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.011 -0.586 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.455 0.399 -2.031 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.890 0.895 -1.104 1.00 0.00 H new ATOM 139 N GLU A 8 4.962 3.583 1.416 1.00 0.00 N ATOM 140 CA GLU A 8 3.932 4.299 2.222 1.00 0.00 C ATOM 141 C GLU A 8 3.617 5.647 1.568 1.00 0.00 C ATOM 142 O GLU A 8 2.472 5.993 1.353 1.00 0.00 O ATOM 143 CB GLU A 8 4.471 4.531 3.635 1.00 0.00 C ATOM 144 CG GLU A 8 3.337 4.374 4.649 1.00 0.00 C ATOM 145 CD GLU A 8 3.160 5.682 5.424 1.00 0.00 C ATOM 146 OE1 GLU A 8 3.428 6.727 4.854 1.00 0.00 O ATOM 147 OE2 GLU A 8 2.757 5.616 6.574 1.00 0.00 O ATOM 0 H GLU A 8 5.777 3.262 1.939 1.00 0.00 H new ATOM 0 HA GLU A 8 3.023 3.700 2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.268 3.820 3.852 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.904 5.528 3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.411 4.114 4.137 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.560 3.559 5.337 1.00 0.00 H new ATOM 154 N GLN A 9 4.626 6.411 1.253 1.00 0.00 N ATOM 155 CA GLN A 9 4.391 7.737 0.617 1.00 0.00 C ATOM 156 C GLN A 9 3.620 7.555 -0.693 1.00 0.00 C ATOM 157 O GLN A 9 2.886 8.425 -1.117 1.00 0.00 O ATOM 158 CB GLN A 9 5.736 8.405 0.321 1.00 0.00 C ATOM 159 CG GLN A 9 5.736 9.825 0.888 1.00 0.00 C ATOM 160 CD GLN A 9 7.058 10.512 0.540 1.00 0.00 C ATOM 161 OE1 GLN A 9 7.068 11.621 0.045 1.00 0.00 O ATOM 162 NE2 GLN A 9 8.182 9.893 0.779 1.00 0.00 N ATOM 0 H GLN A 9 5.606 6.173 1.409 1.00 0.00 H new ATOM 0 HA GLN A 9 3.810 8.362 1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.547 7.826 0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.912 8.431 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.900 10.392 0.478 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.602 9.796 1.969 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.173 8.962 1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.069 10.341 0.550 1.00 0.00 H new ATOM 171 N GLU A 10 3.789 6.435 -1.341 1.00 0.00 N ATOM 172 CA GLU A 10 3.077 6.203 -2.627 1.00 0.00 C ATOM 173 C GLU A 10 1.577 6.020 -2.374 1.00 0.00 C ATOM 174 O GLU A 10 0.756 6.718 -2.936 1.00 0.00 O ATOM 175 CB GLU A 10 3.634 4.947 -3.299 1.00 0.00 C ATOM 176 CG GLU A 10 3.833 5.213 -4.793 1.00 0.00 C ATOM 177 CD GLU A 10 2.494 5.074 -5.520 1.00 0.00 C ATOM 178 OE1 GLU A 10 2.108 3.950 -5.799 1.00 0.00 O ATOM 179 OE2 GLU A 10 1.877 6.092 -5.784 1.00 0.00 O ATOM 0 H GLU A 10 4.390 5.670 -1.034 1.00 0.00 H new ATOM 0 HA GLU A 10 3.227 7.066 -3.276 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.582 4.666 -2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.949 4.111 -3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.239 6.213 -4.944 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.557 4.510 -5.205 1.00 0.00 H new ATOM 186 N LEU A 11 1.209 5.078 -1.546 1.00 0.00 N ATOM 187 CA LEU A 11 -0.235 4.846 -1.277 1.00 0.00 C ATOM 188 C LEU A 11 -0.722 5.774 -0.162 1.00 0.00 C ATOM 189 O LEU A 11 -1.736 5.525 0.460 1.00 0.00 O ATOM 190 CB LEU A 11 -0.450 3.392 -0.850 1.00 0.00 C ATOM 191 CG LEU A 11 0.305 2.461 -1.799 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.932 1.316 -1.002 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.669 1.889 -2.832 1.00 0.00 C ATOM 0 H LEU A 11 1.848 4.461 -1.046 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.799 5.052 -2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.100 3.247 0.172 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.513 3.153 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 11 1.090 3.020 -2.308 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.470 0.653 -1.680 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.625 1.722 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.148 0.756 -0.492 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.132 1.225 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.454 1.330 -2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.116 2.704 -3.401 1.00 0.00 H new ATOM 205 N GLN A 12 -0.018 6.841 0.102 1.00 0.00 N ATOM 206 CA GLN A 12 -0.463 7.767 1.182 1.00 0.00 C ATOM 207 C GLN A 12 -1.645 8.604 0.683 1.00 0.00 C ATOM 208 O GLN A 12 -2.608 8.818 1.392 1.00 0.00 O ATOM 209 CB GLN A 12 0.698 8.682 1.588 1.00 0.00 C ATOM 210 CG GLN A 12 0.875 9.798 0.555 1.00 0.00 C ATOM 211 CD GLN A 12 1.999 10.733 1.005 1.00 0.00 C ATOM 212 OE1 GLN A 12 3.007 10.288 1.518 1.00 0.00 O ATOM 213 NE2 GLN A 12 1.869 12.020 0.836 1.00 0.00 N ATOM 0 H GLN A 12 0.840 7.110 -0.379 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.778 7.189 2.051 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.505 9.113 2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.617 8.102 1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.110 9.372 -0.420 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.055 10.356 0.443 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.024 12.395 0.406 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.613 12.651 1.134 1.00 0.00 H new ATOM 222 N ALA A 13 -1.582 9.076 -0.533 1.00 0.00 N ATOM 223 CA ALA A 13 -2.700 9.893 -1.076 1.00 0.00 C ATOM 224 C ALA A 13 -3.843 8.970 -1.507 1.00 0.00 C ATOM 225 O ALA A 13 -4.933 9.415 -1.808 1.00 0.00 O ATOM 226 CB ALA A 13 -2.198 10.684 -2.283 1.00 0.00 C ATOM 0 H ALA A 13 -0.802 8.929 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.061 10.580 -0.311 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.012 11.286 -2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.381 11.337 -1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.842 9.994 -3.048 1.00 0.00 H new ATOM 232 N LEU A 14 -3.602 7.687 -1.541 1.00 0.00 N ATOM 233 CA LEU A 14 -4.674 6.738 -1.955 1.00 0.00 C ATOM 234 C LEU A 14 -5.726 6.643 -0.847 1.00 0.00 C ATOM 235 O LEU A 14 -6.913 6.692 -1.099 1.00 0.00 O ATOM 236 CB LEU A 14 -4.065 5.354 -2.201 1.00 0.00 C ATOM 237 CG LEU A 14 -4.438 4.874 -3.604 1.00 0.00 C ATOM 238 CD1 LEU A 14 -3.167 4.523 -4.380 1.00 0.00 C ATOM 239 CD2 LEU A 14 -5.328 3.632 -3.499 1.00 0.00 C ATOM 0 H LEU A 14 -2.710 7.256 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.142 7.096 -2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.981 5.398 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.428 4.647 -1.455 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.976 5.666 -4.126 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.434 4.181 -5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.532 5.405 -4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.629 3.732 -3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.594 3.290 -4.499 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.789 2.842 -2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.235 3.880 -2.947 1.00 0.00 H new ATOM 251 N GLU A 15 -5.298 6.509 0.379 1.00 0.00 N ATOM 252 CA GLU A 15 -6.273 6.412 1.501 1.00 0.00 C ATOM 253 C GLU A 15 -6.894 7.786 1.759 1.00 0.00 C ATOM 254 O GLU A 15 -7.966 7.898 2.322 1.00 0.00 O ATOM 255 CB GLU A 15 -5.549 5.933 2.762 1.00 0.00 C ATOM 256 CG GLU A 15 -4.657 7.055 3.298 1.00 0.00 C ATOM 257 CD GLU A 15 -5.241 7.594 4.605 1.00 0.00 C ATOM 258 OE1 GLU A 15 -6.352 7.214 4.936 1.00 0.00 O ATOM 259 OE2 GLU A 15 -4.568 8.379 5.253 1.00 0.00 O ATOM 0 H GLU A 15 -4.316 6.463 0.651 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.059 5.703 1.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.274 5.637 3.520 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.947 5.053 2.536 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.647 6.682 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.582 7.857 2.563 1.00 0.00 H new ATOM 266 N ALA A 16 -6.231 8.833 1.352 1.00 0.00 N ATOM 267 CA ALA A 16 -6.783 10.199 1.575 1.00 0.00 C ATOM 268 C ALA A 16 -8.023 10.398 0.703 1.00 0.00 C ATOM 269 O ALA A 16 -8.933 11.122 1.056 1.00 0.00 O ATOM 270 CB ALA A 16 -5.729 11.244 1.203 1.00 0.00 C ATOM 0 H ALA A 16 -5.330 8.802 0.874 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.054 10.312 2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.134 12.243 1.366 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.844 11.105 1.824 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.458 11.130 0.154 1.00 0.00 H new ATOM 276 N ARG A 17 -8.067 9.763 -0.436 1.00 0.00 N ATOM 277 CA ARG A 17 -9.247 9.920 -1.329 1.00 0.00 C ATOM 278 C ARG A 17 -9.880 8.552 -1.588 1.00 0.00 C ATOM 279 O ARG A 17 -10.008 8.119 -2.716 1.00 0.00 O ATOM 280 CB ARG A 17 -8.801 10.534 -2.657 1.00 0.00 C ATOM 281 CG ARG A 17 -10.030 10.863 -3.506 1.00 0.00 C ATOM 282 CD ARG A 17 -9.972 12.327 -3.943 1.00 0.00 C ATOM 283 NE ARG A 17 -11.349 12.814 -4.237 1.00 0.00 N ATOM 284 CZ ARG A 17 -11.531 13.782 -5.094 1.00 0.00 C ATOM 285 NH1 ARG A 17 -11.170 13.626 -6.339 1.00 0.00 N ATOM 286 NH2 ARG A 17 -12.074 14.904 -4.707 1.00 0.00 N ATOM 0 H ARG A 17 -7.337 9.143 -0.786 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.978 10.573 -0.852 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.219 11.438 -2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.152 9.840 -3.191 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.066 10.213 -4.380 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.940 10.679 -2.934 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.520 12.934 -3.158 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.343 12.429 -4.827 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.150 12.391 -3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.746 12.749 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.312 14.381 -7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -12.356 15.025 -3.734 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.216 15.660 -5.377 1.00 0.00 H new ATOM 300 N GLY A 18 -10.279 7.868 -0.551 1.00 0.00 N ATOM 301 CA GLY A 18 -10.905 6.530 -0.738 1.00 0.00 C ATOM 302 C GLY A 18 -12.197 6.452 0.077 1.00 0.00 C ATOM 303 O GLY A 18 -12.204 6.680 1.271 1.00 0.00 O ATOM 0 H GLY A 18 -10.198 8.178 0.417 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.118 6.361 -1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.216 5.747 -0.422 1.00 0.00 H new ATOM 307 N THR A 19 -13.290 6.130 -0.557 1.00 0.00 N ATOM 308 CA THR A 19 -14.580 6.036 0.183 1.00 0.00 C ATOM 309 C THR A 19 -14.782 4.600 0.665 1.00 0.00 C ATOM 310 O THR A 19 -15.869 4.208 1.042 1.00 0.00 O ATOM 311 CB THR A 19 -15.732 6.433 -0.744 1.00 0.00 C ATOM 312 OG1 THR A 19 -16.953 6.403 -0.018 1.00 0.00 O ATOM 313 CG2 THR A 19 -15.808 5.452 -1.915 1.00 0.00 C ATOM 0 H THR A 19 -13.346 5.928 -1.555 1.00 0.00 H new ATOM 0 HA THR A 19 -14.559 6.709 1.040 1.00 0.00 H new ATOM 0 HB THR A 19 -15.561 7.439 -1.127 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.987 5.593 0.532 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.628 5.735 -2.574 1.00 0.00 H new ATOM 0 HG22 THR A 19 -14.871 5.476 -2.471 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.979 4.445 -1.535 1.00 0.00 H new ATOM 321 N ASP A 20 -13.742 3.813 0.657 1.00 0.00 N ATOM 322 CA ASP A 20 -13.869 2.402 1.115 1.00 0.00 C ATOM 323 C ASP A 20 -12.581 1.982 1.824 1.00 0.00 C ATOM 324 O ASP A 20 -11.721 1.348 1.246 1.00 0.00 O ATOM 325 CB ASP A 20 -14.109 1.495 -0.092 1.00 0.00 C ATOM 326 CG ASP A 20 -14.968 0.301 0.329 1.00 0.00 C ATOM 327 OD1 ASP A 20 -15.847 0.491 1.153 1.00 0.00 O ATOM 328 OD2 ASP A 20 -14.732 -0.782 -0.180 1.00 0.00 O ATOM 0 H ASP A 20 -12.808 4.087 0.352 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.708 2.315 1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.606 2.052 -0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -13.157 1.148 -0.494 1.00 0.00 H new ATOM 333 N SER A 21 -12.441 2.329 3.075 1.00 0.00 N ATOM 334 CA SER A 21 -11.214 1.952 3.818 1.00 0.00 C ATOM 335 C SER A 21 -11.555 1.728 5.293 1.00 0.00 C ATOM 336 O SER A 21 -12.644 1.309 5.632 1.00 0.00 O ATOM 337 CB SER A 21 -10.179 3.071 3.696 1.00 0.00 C ATOM 338 OG SER A 21 -8.874 2.509 3.719 1.00 0.00 O ATOM 0 H SER A 21 -13.128 2.859 3.612 1.00 0.00 H new ATOM 0 HA SER A 21 -10.805 1.033 3.399 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.333 3.625 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.296 3.781 4.515 1.00 0.00 H new ATOM 0 HG SER A 21 -8.208 3.224 3.639 1.00 0.00 H new ATOM 344 N ASN A 22 -10.631 2.002 6.173 1.00 0.00 N ATOM 345 CA ASN A 22 -10.898 1.802 7.625 1.00 0.00 C ATOM 346 C ASN A 22 -11.227 0.334 7.883 1.00 0.00 C ATOM 347 O ASN A 22 -11.763 -0.026 8.913 1.00 0.00 O ATOM 348 CB ASN A 22 -12.076 2.677 8.056 1.00 0.00 C ATOM 349 CG ASN A 22 -11.943 3.015 9.542 1.00 0.00 C ATOM 350 OD1 ASN A 22 -11.482 2.205 10.322 1.00 0.00 O ATOM 351 ND2 ASN A 22 -12.329 4.186 9.969 1.00 0.00 N ATOM 0 H ASN A 22 -9.701 2.356 5.948 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.014 2.082 8.199 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.099 3.592 7.464 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.016 2.156 7.873 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.244 4.422 10.958 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.716 4.866 9.314 1.00 0.00 H new ATOM 358 N ALA A 23 -10.915 -0.513 6.948 1.00 0.00 N ATOM 359 CA ALA A 23 -11.207 -1.956 7.115 1.00 0.00 C ATOM 360 C ALA A 23 -10.100 -2.782 6.456 1.00 0.00 C ATOM 361 O ALA A 23 -9.543 -3.682 7.052 1.00 0.00 O ATOM 362 CB ALA A 23 -12.537 -2.260 6.440 1.00 0.00 C ATOM 0 H ALA A 23 -10.466 -0.263 6.067 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.257 -2.208 8.174 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.769 -3.319 6.553 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.324 -1.665 6.903 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.472 -2.014 5.380 1.00 0.00 H new ATOM 368 N GLU A 24 -9.786 -2.486 5.224 1.00 0.00 N ATOM 369 CA GLU A 24 -8.727 -3.251 4.518 1.00 0.00 C ATOM 370 C GLU A 24 -7.347 -2.733 4.932 1.00 0.00 C ATOM 371 O GLU A 24 -6.331 -3.272 4.541 1.00 0.00 O ATOM 372 CB GLU A 24 -8.904 -3.086 3.007 1.00 0.00 C ATOM 373 CG GLU A 24 -10.134 -3.873 2.549 1.00 0.00 C ATOM 374 CD GLU A 24 -9.860 -4.498 1.179 1.00 0.00 C ATOM 375 OE1 GLU A 24 -8.737 -4.394 0.716 1.00 0.00 O ATOM 376 OE2 GLU A 24 -10.779 -5.070 0.617 1.00 0.00 O ATOM 0 H GLU A 24 -10.221 -1.743 4.676 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.807 -4.305 4.783 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.020 -2.031 2.757 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.016 -3.442 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -10.372 -4.651 3.274 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.000 -3.214 2.493 1.00 0.00 H new ATOM 383 N LEU A 25 -7.301 -1.693 5.718 1.00 0.00 N ATOM 384 CA LEU A 25 -5.983 -1.148 6.151 1.00 0.00 C ATOM 385 C LEU A 25 -5.075 -2.299 6.588 1.00 0.00 C ATOM 386 O LEU A 25 -3.876 -2.265 6.393 1.00 0.00 O ATOM 387 CB LEU A 25 -6.186 -0.187 7.324 1.00 0.00 C ATOM 388 CG LEU A 25 -6.836 1.104 6.824 1.00 0.00 C ATOM 389 CD1 LEU A 25 -7.740 1.675 7.917 1.00 0.00 C ATOM 390 CD2 LEU A 25 -5.746 2.124 6.482 1.00 0.00 C ATOM 0 H LEU A 25 -8.117 -1.198 6.079 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.521 -0.614 5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.815 -0.652 8.083 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.228 0.035 7.795 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.429 0.892 5.934 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.204 2.595 7.562 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.515 0.950 8.164 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.146 1.888 8.806 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.208 3.045 6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.154 2.336 7.372 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.099 1.718 5.704 1.00 0.00 H new ATOM 402 N ARG A 26 -5.636 -3.320 7.178 1.00 0.00 N ATOM 403 CA ARG A 26 -4.803 -4.471 7.626 1.00 0.00 C ATOM 404 C ARG A 26 -4.382 -5.301 6.411 1.00 0.00 C ATOM 405 O ARG A 26 -3.235 -5.678 6.272 1.00 0.00 O ATOM 406 CB ARG A 26 -5.614 -5.346 8.586 1.00 0.00 C ATOM 407 CG ARG A 26 -5.836 -4.597 9.902 1.00 0.00 C ATOM 408 CD ARG A 26 -4.642 -4.828 10.829 1.00 0.00 C ATOM 409 NE ARG A 26 -3.493 -3.997 10.371 1.00 0.00 N ATOM 410 CZ ARG A 26 -3.649 -2.715 10.186 1.00 0.00 C ATOM 411 NH1 ARG A 26 -4.281 -2.001 11.076 1.00 0.00 N ATOM 412 NH2 ARG A 26 -3.174 -2.148 9.111 1.00 0.00 N ATOM 0 H ARG A 26 -6.634 -3.406 7.369 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.915 -4.099 8.136 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.573 -5.604 8.137 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.088 -6.282 8.773 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.960 -3.531 9.710 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.753 -4.943 10.379 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.907 -4.568 11.854 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.366 -5.882 10.829 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.585 -4.430 10.202 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.653 -2.445 11.916 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.403 -0.999 10.932 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.681 -2.707 8.415 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.296 -1.146 8.967 1.00 0.00 H new ATOM 426 N ALA A 27 -5.300 -5.592 5.530 1.00 0.00 N ATOM 427 CA ALA A 27 -4.951 -6.399 4.329 1.00 0.00 C ATOM 428 C ALA A 27 -3.894 -5.661 3.504 1.00 0.00 C ATOM 429 O ALA A 27 -3.273 -6.227 2.626 1.00 0.00 O ATOM 430 CB ALA A 27 -6.202 -6.616 3.476 1.00 0.00 C ATOM 0 H ALA A 27 -6.277 -5.305 5.591 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.555 -7.364 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.945 -7.207 2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.954 -7.145 4.061 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.599 -5.651 3.161 1.00 0.00 H new ATOM 436 N MET A 28 -3.685 -4.403 3.777 1.00 0.00 N ATOM 437 CA MET A 28 -2.669 -3.632 3.006 1.00 0.00 C ATOM 438 C MET A 28 -1.283 -4.238 3.237 1.00 0.00 C ATOM 439 O MET A 28 -0.482 -4.346 2.330 1.00 0.00 O ATOM 440 CB MET A 28 -2.672 -2.176 3.475 1.00 0.00 C ATOM 441 CG MET A 28 -1.522 -1.420 2.807 1.00 0.00 C ATOM 442 SD MET A 28 -2.136 0.151 2.151 1.00 0.00 S ATOM 443 CE MET A 28 -3.017 -0.530 0.725 1.00 0.00 C ATOM 0 H MET A 28 -4.174 -3.875 4.500 1.00 0.00 H new ATOM 0 HA MET A 28 -2.911 -3.674 1.944 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.623 -1.705 3.226 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.568 -2.132 4.559 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.724 -1.239 3.527 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.096 -2.020 2.003 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.591 -0.125 -0.193 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.920 -1.616 0.722 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.071 -0.260 0.786 1.00 0.00 H new ATOM 453 N GLU A 29 -0.992 -4.634 4.446 1.00 0.00 N ATOM 454 CA GLU A 29 0.341 -5.232 4.735 1.00 0.00 C ATOM 455 C GLU A 29 0.540 -6.480 3.872 1.00 0.00 C ATOM 456 O GLU A 29 1.621 -6.745 3.385 1.00 0.00 O ATOM 457 CB GLU A 29 0.416 -5.615 6.215 1.00 0.00 C ATOM 458 CG GLU A 29 0.203 -4.369 7.076 1.00 0.00 C ATOM 459 CD GLU A 29 1.388 -3.418 6.898 1.00 0.00 C ATOM 460 OE1 GLU A 29 2.399 -3.635 7.546 1.00 0.00 O ATOM 461 OE2 GLU A 29 1.264 -2.488 6.118 1.00 0.00 O ATOM 0 H GLU A 29 -1.621 -4.569 5.246 1.00 0.00 H new ATOM 0 HA GLU A 29 1.122 -4.507 4.507 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.341 -6.364 6.447 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.385 -6.062 6.437 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.723 -3.870 6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.103 -4.651 8.124 1.00 0.00 H new ATOM 468 N ALA A 30 -0.495 -7.251 3.683 1.00 0.00 N ATOM 469 CA ALA A 30 -0.370 -8.482 2.858 1.00 0.00 C ATOM 470 C ALA A 30 0.059 -8.112 1.436 1.00 0.00 C ATOM 471 O ALA A 30 1.101 -8.522 0.966 1.00 0.00 O ATOM 472 CB ALA A 30 -1.723 -9.191 2.813 1.00 0.00 C ATOM 0 H ALA A 30 -1.425 -7.080 4.066 1.00 0.00 H new ATOM 0 HA ALA A 30 0.379 -9.141 3.297 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.640 -10.095 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.028 -9.457 3.825 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.467 -8.528 2.372 1.00 0.00 H new ATOM 478 N LYS A 31 -0.741 -7.348 0.744 1.00 0.00 N ATOM 479 CA LYS A 31 -0.386 -6.961 -0.649 1.00 0.00 C ATOM 480 C LYS A 31 0.902 -6.133 -0.647 1.00 0.00 C ATOM 481 O LYS A 31 1.555 -5.988 -1.661 1.00 0.00 O ATOM 482 CB LYS A 31 -1.522 -6.133 -1.251 1.00 0.00 C ATOM 483 CG LYS A 31 -2.816 -6.948 -1.222 1.00 0.00 C ATOM 484 CD LYS A 31 -4.006 -6.026 -1.494 1.00 0.00 C ATOM 485 CE LYS A 31 -4.827 -5.861 -0.214 1.00 0.00 C ATOM 486 NZ LYS A 31 -6.279 -5.880 -0.550 1.00 0.00 N ATOM 0 H LYS A 31 -1.627 -6.975 1.085 1.00 0.00 H new ATOM 0 HA LYS A 31 -0.233 -7.861 -1.244 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.649 -5.208 -0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.279 -5.853 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.777 -7.739 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.932 -7.432 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.655 -5.054 -1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.628 -6.442 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.594 -6.663 0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.569 -4.923 0.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.795 -5.256 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.414 -5.547 -1.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.643 -6.850 -0.462 1.00 0.00 H new ATOM 500 N LEU A 32 1.272 -5.588 0.479 1.00 0.00 N ATOM 501 CA LEU A 32 2.518 -4.771 0.536 1.00 0.00 C ATOM 502 C LEU A 32 3.677 -5.561 -0.074 1.00 0.00 C ATOM 503 O LEU A 32 4.203 -5.211 -1.111 1.00 0.00 O ATOM 504 CB LEU A 32 2.842 -4.433 1.994 1.00 0.00 C ATOM 505 CG LEU A 32 3.913 -3.342 2.040 1.00 0.00 C ATOM 506 CD1 LEU A 32 4.032 -2.801 3.466 1.00 0.00 C ATOM 507 CD2 LEU A 32 5.257 -3.930 1.605 1.00 0.00 C ATOM 0 H LEU A 32 0.767 -5.673 1.361 1.00 0.00 H new ATOM 0 HA LEU A 32 2.372 -3.849 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.942 -4.096 2.509 1.00 0.00 H new ATOM 0 HB3 LEU A 32 3.193 -5.324 2.515 1.00 0.00 H new ATOM 0 HG LEU A 32 3.634 -2.531 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.795 -2.024 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.075 -2.383 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.311 -3.611 4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.021 -3.154 1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.535 -4.741 2.279 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.174 -4.315 0.589 1.00 0.00 H new ATOM 519 N LYS A 33 4.081 -6.625 0.564 1.00 0.00 N ATOM 520 CA LYS A 33 5.208 -7.437 0.025 1.00 0.00 C ATOM 521 C LYS A 33 4.887 -7.875 -1.405 1.00 0.00 C ATOM 522 O LYS A 33 5.763 -8.253 -2.159 1.00 0.00 O ATOM 523 CB LYS A 33 5.408 -8.673 0.905 1.00 0.00 C ATOM 524 CG LYS A 33 6.871 -8.755 1.348 1.00 0.00 C ATOM 525 CD LYS A 33 7.030 -9.882 2.372 1.00 0.00 C ATOM 526 CE LYS A 33 7.873 -9.389 3.550 1.00 0.00 C ATOM 527 NZ LYS A 33 7.422 -10.066 4.800 1.00 0.00 N ATOM 0 H LYS A 33 3.679 -6.967 1.436 1.00 0.00 H new ATOM 0 HA LYS A 33 6.119 -6.838 0.023 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.756 -8.621 1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.133 -9.573 0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.514 -8.938 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.184 -7.806 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.051 -10.209 2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.506 -10.745 1.907 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.927 -9.599 3.370 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.776 -8.308 3.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.994 -9.732 5.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.421 -9.844 4.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.536 -11.095 4.698 1.00 0.00 H new ATOM 541 N ALA A 34 3.640 -7.828 -1.787 1.00 0.00 N ATOM 542 CA ALA A 34 3.269 -8.243 -3.169 1.00 0.00 C ATOM 543 C ALA A 34 3.713 -7.168 -4.163 1.00 0.00 C ATOM 544 O ALA A 34 4.175 -7.465 -5.246 1.00 0.00 O ATOM 545 CB ALA A 34 1.752 -8.423 -3.258 1.00 0.00 C ATOM 0 H ALA A 34 2.863 -7.520 -1.202 1.00 0.00 H new ATOM 0 HA ALA A 34 3.762 -9.185 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.480 -8.727 -4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.434 -9.190 -2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.259 -7.481 -3.017 1.00 0.00 H new ATOM 551 N GLU A 35 3.575 -5.921 -3.806 1.00 0.00 N ATOM 552 CA GLU A 35 3.988 -4.833 -4.736 1.00 0.00 C ATOM 553 C GLU A 35 5.515 -4.771 -4.808 1.00 0.00 C ATOM 554 O GLU A 35 6.096 -4.794 -5.875 1.00 0.00 O ATOM 555 CB GLU A 35 3.447 -3.493 -4.230 1.00 0.00 C ATOM 556 CG GLU A 35 1.944 -3.406 -4.510 1.00 0.00 C ATOM 557 CD GLU A 35 1.259 -2.629 -3.384 1.00 0.00 C ATOM 558 OE1 GLU A 35 1.730 -2.714 -2.261 1.00 0.00 O ATOM 559 OE2 GLU A 35 0.275 -1.963 -3.662 1.00 0.00 O ATOM 0 H GLU A 35 3.195 -5.609 -2.912 1.00 0.00 H new ATOM 0 HA GLU A 35 3.586 -5.036 -5.729 1.00 0.00 H new ATOM 0 HB2 GLU A 35 3.634 -3.394 -3.161 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.967 -2.671 -4.722 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.769 -2.912 -5.466 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.519 -4.407 -4.586 1.00 0.00 H new ATOM 566 N ILE A 36 6.172 -4.690 -3.682 1.00 0.00 N ATOM 567 CA ILE A 36 7.659 -4.622 -3.696 1.00 0.00 C ATOM 568 C ILE A 36 8.222 -5.843 -4.425 1.00 0.00 C ATOM 569 O ILE A 36 9.243 -5.770 -5.078 1.00 0.00 O ATOM 570 CB ILE A 36 8.191 -4.590 -2.261 1.00 0.00 C ATOM 571 CG1 ILE A 36 7.369 -5.529 -1.384 1.00 0.00 C ATOM 572 CG2 ILE A 36 8.095 -3.168 -1.709 1.00 0.00 C ATOM 573 CD1 ILE A 36 8.291 -6.185 -0.354 1.00 0.00 C ATOM 0 H ILE A 36 5.744 -4.668 -2.757 1.00 0.00 H new ATOM 0 HA ILE A 36 7.971 -3.715 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 36 9.232 -4.912 -2.260 1.00 0.00 H new ATOM 0 HG12 ILE A 36 6.576 -4.976 -0.881 1.00 0.00 H new ATOM 0 HG13 ILE A 36 6.887 -6.291 -1.997 1.00 0.00 H new ATOM 0 HG21 ILE A 36 8.474 -3.148 -0.687 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.688 -2.496 -2.329 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.054 -2.844 -1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 36 7.711 -6.858 0.277 1.00 0.00 H new ATOM 0 HD12 ILE A 36 9.068 -6.750 -0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 36 8.752 -5.415 0.264 1.00 0.00 H new ATOM 585 N GLN A 37 7.564 -6.964 -4.321 1.00 0.00 N ATOM 586 CA GLN A 37 8.063 -8.186 -5.011 1.00 0.00 C ATOM 587 C GLN A 37 8.178 -7.906 -6.510 1.00 0.00 C ATOM 588 O GLN A 37 9.229 -8.055 -7.102 1.00 0.00 O ATOM 589 CB GLN A 37 7.085 -9.340 -4.778 1.00 0.00 C ATOM 590 CG GLN A 37 7.835 -10.671 -4.854 1.00 0.00 C ATOM 591 CD GLN A 37 6.860 -11.822 -4.602 1.00 0.00 C ATOM 592 OE1 GLN A 37 5.661 -11.652 -4.702 1.00 0.00 O ATOM 593 NE2 GLN A 37 7.327 -12.997 -4.276 1.00 0.00 N ATOM 0 H GLN A 37 6.703 -7.087 -3.788 1.00 0.00 H new ATOM 0 HA GLN A 37 9.041 -8.458 -4.614 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.608 -9.235 -3.804 1.00 0.00 H new ATOM 0 HB3 GLN A 37 6.292 -9.315 -5.525 1.00 0.00 H new ATOM 0 HG2 GLN A 37 8.301 -10.783 -5.833 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.637 -10.691 -4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.333 -13.140 -4.192 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.685 -13.771 -4.105 1.00 0.00 H new ATOM 602 N LYS A 38 7.103 -7.501 -7.129 1.00 0.00 N ATOM 603 CA LYS A 38 7.146 -7.208 -8.586 1.00 0.00 C ATOM 604 C LYS A 38 7.959 -5.934 -8.825 1.00 0.00 C ATOM 605 O LYS A 38 7.465 -4.985 -9.400 1.00 0.00 O ATOM 606 CB LYS A 38 5.722 -7.011 -9.110 1.00 0.00 C ATOM 607 CG LYS A 38 5.132 -8.366 -9.506 1.00 0.00 C ATOM 608 CD LYS A 38 3.679 -8.181 -9.948 1.00 0.00 C ATOM 609 CE LYS A 38 2.829 -7.769 -8.745 1.00 0.00 C ATOM 610 NZ LYS A 38 2.944 -8.802 -7.677 1.00 0.00 N ATOM 0 H LYS A 38 6.195 -7.361 -6.686 1.00 0.00 H new ATOM 0 HA LYS A 38 7.613 -8.041 -9.111 1.00 0.00 H new ATOM 0 HB2 LYS A 38 5.103 -6.543 -8.345 1.00 0.00 H new ATOM 0 HB3 LYS A 38 5.729 -6.340 -9.969 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.716 -8.806 -10.314 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.182 -9.056 -8.664 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.619 -7.421 -10.727 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.297 -9.108 -10.376 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.160 -6.802 -8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.787 -7.655 -9.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.011 -8.963 -7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.293 -9.691 -8.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.609 -8.475 -6.948 1.00 0.00 H new HETATM 624 N NH2 A 39 9.166 -5.844 -8.337 1.00 0.00 N TER 627 NH2 A 39