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+ -160:sc= 0.123 (180deg=0.11) USER MOD Single : A 4 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.00823) USER MOD Single : A 9 GLN : amide:sc= -2.23 K(o=-2.2,f=-4.9!) USER MOD Single : A 12 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.83) USER MOD Single : A 19 THR OG1 : rot 64:sc= 0.216 USER MOD Single : A 21 SER OG : rot 67:sc= 0.801 USER MOD Single : A 22 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.15) USER MOD Single : A 28 MET CE :methyl -145:sc= 0 (180deg=-0.273) 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 12.342 10.628 -1.797 1.00 0.00 C HETATM 2 O1 SIN A 0 11.671 10.846 -0.802 1.00 0.00 O HETATM 3 O2 SIN A 0 13.325 11.278 -2.113 1.00 0.00 O HETATM 4 C2 SIN A 0 11.940 9.454 -2.692 1.00 0.00 C HETATM 5 C3 SIN A 0 10.829 9.896 -3.645 1.00 0.00 C HETATM 6 C4 SIN A 0 9.494 9.918 -2.897 1.00 0.00 C HETATM 7 O3 SIN A 0 8.946 8.886 -2.564 1.00 0.00 O HETATM 0 H32 SIN A 0 11.050 10.886 -4.045 1.00 0.00 H new HETATM 0 H31 SIN A 0 10.771 9.215 -4.494 1.00 0.00 H new HETATM 0 H22 SIN A 0 12.802 9.104 -3.259 1.00 0.00 H new HETATM 0 H21 SIN A 0 11.599 8.618 -2.082 1.00 0.00 H new ATOM 12 N ASP A 1 9.052 11.077 -2.490 1.00 0.00 N ATOM 13 CA ASP A 1 7.766 11.153 -1.744 1.00 0.00 C ATOM 14 C ASP A 1 6.601 10.881 -2.699 1.00 0.00 C ATOM 15 O ASP A 1 5.660 10.190 -2.362 1.00 0.00 O ATOM 16 CB ASP A 1 7.610 12.548 -1.135 1.00 0.00 C ATOM 17 CG ASP A 1 7.311 13.559 -2.243 1.00 0.00 C ATOM 18 OD1 ASP A 1 8.239 13.936 -2.939 1.00 0.00 O ATOM 19 OD2 ASP A 1 6.159 13.938 -2.377 1.00 0.00 O ATOM 0 H3 ASP A 1 9.833 10.922 -1.821 1.00 0.00 H new ATOM 0 HA ASP A 1 7.765 10.407 -0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 1 6.804 12.548 -0.401 1.00 0.00 H new ATOM 0 HB3 ASP A 1 8.521 12.830 -0.607 1.00 0.00 H new ATOM 24 N TRP A 2 6.650 11.424 -3.885 1.00 0.00 N ATOM 25 CA TRP A 2 5.541 11.199 -4.851 1.00 0.00 C ATOM 26 C TRP A 2 5.185 9.711 -4.891 1.00 0.00 C ATOM 27 O TRP A 2 4.043 9.338 -5.067 1.00 0.00 O ATOM 28 CB TRP A 2 5.975 11.637 -6.249 1.00 0.00 C ATOM 29 CG TRP A 2 7.002 10.681 -6.746 1.00 0.00 C ATOM 30 CD1 TRP A 2 8.284 10.667 -6.341 1.00 0.00 C ATOM 31 CD2 TRP A 2 6.854 9.591 -7.699 1.00 0.00 C ATOM 32 NE1 TRP A 2 8.949 9.645 -6.996 1.00 0.00 N ATOM 33 CE2 TRP A 2 8.107 8.952 -7.845 1.00 0.00 C ATOM 34 CE3 TRP A 2 5.767 9.105 -8.450 1.00 0.00 C ATOM 35 CZ2 TRP A 2 8.274 7.864 -8.704 1.00 0.00 C ATOM 36 CZ3 TRP A 2 5.932 8.010 -9.315 1.00 0.00 C ATOM 37 CH2 TRP A 2 7.184 7.391 -9.442 1.00 0.00 C ATOM 0 H TRP A 2 7.410 12.013 -4.225 1.00 0.00 H new ATOM 0 HA TRP A 2 4.675 11.780 -4.534 1.00 0.00 H new ATOM 0 HB2 TRP A 2 5.118 11.657 -6.923 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.381 12.648 -6.220 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.723 11.343 -5.622 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.938 9.430 -6.868 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.800 9.577 -8.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.240 7.390 -8.798 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.091 7.643 -9.885 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.306 6.550 -10.109 1.00 0.00 H new ATOM 48 N LEU A 3 6.165 8.862 -4.750 1.00 0.00 N ATOM 49 CA LEU A 3 5.901 7.399 -4.801 1.00 0.00 C ATOM 50 C LEU A 3 4.847 7.030 -3.760 1.00 0.00 C ATOM 51 O LEU A 3 3.913 6.311 -4.043 1.00 0.00 O ATOM 52 CB LEU A 3 7.194 6.633 -4.518 1.00 0.00 C ATOM 53 CG LEU A 3 7.926 6.374 -5.837 1.00 0.00 C ATOM 54 CD1 LEU A 3 9.250 7.138 -5.846 1.00 0.00 C ATOM 55 CD2 LEU A 3 8.200 4.875 -5.984 1.00 0.00 C ATOM 0 H LEU A 3 7.140 9.121 -4.601 1.00 0.00 H new ATOM 0 HA LEU A 3 5.535 7.134 -5.793 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.829 7.206 -3.842 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.970 5.689 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 3 7.307 6.713 -6.667 1.00 0.00 H new ATOM 0 HD11 LEU A 3 9.771 6.953 -6.786 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.055 8.205 -5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.870 6.801 -5.015 1.00 0.00 H new ATOM 0 HD21 LEU A 3 8.721 4.691 -6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.818 4.535 -5.153 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.256 4.330 -5.980 1.00 0.00 H new ATOM 67 N LYS A 4 4.983 7.517 -2.560 1.00 0.00 N ATOM 68 CA LYS A 4 3.976 7.187 -1.513 1.00 0.00 C ATOM 69 C LYS A 4 2.574 7.390 -2.088 1.00 0.00 C ATOM 70 O LYS A 4 1.645 6.680 -1.755 1.00 0.00 O ATOM 71 CB LYS A 4 4.171 8.102 -0.302 1.00 0.00 C ATOM 72 CG LYS A 4 5.249 7.517 0.613 1.00 0.00 C ATOM 73 CD LYS A 4 5.544 8.500 1.749 1.00 0.00 C ATOM 74 CE LYS A 4 6.600 7.902 2.680 1.00 0.00 C ATOM 75 NZ LYS A 4 5.939 7.015 3.678 1.00 0.00 N ATOM 0 H LYS A 4 5.743 8.126 -2.259 1.00 0.00 H new ATOM 0 HA LYS A 4 4.100 6.150 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.460 9.100 -0.630 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.233 8.205 0.244 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.916 6.563 1.021 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.157 7.320 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.897 9.447 1.342 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.632 8.713 2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.331 7.336 2.102 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.144 8.698 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.620 6.305 4.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.605 7.585 4.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.130 6.535 3.234 1.00 0.00 H new ATOM 89 N ALA A 5 2.415 8.354 -2.951 1.00 0.00 N ATOM 90 CA ALA A 5 1.076 8.604 -3.552 1.00 0.00 C ATOM 91 C ALA A 5 0.820 7.589 -4.669 1.00 0.00 C ATOM 92 O ALA A 5 -0.282 7.107 -4.840 1.00 0.00 O ATOM 93 CB ALA A 5 1.034 10.020 -4.129 1.00 0.00 C ATOM 0 H ALA A 5 3.156 8.980 -3.266 1.00 0.00 H new ATOM 0 HA ALA A 5 0.308 8.501 -2.786 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.054 10.205 -4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.216 10.743 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.802 10.123 -4.896 1.00 0.00 H new ATOM 99 N ARG A 6 1.828 7.265 -5.435 1.00 0.00 N ATOM 100 CA ARG A 6 1.638 6.290 -6.540 1.00 0.00 C ATOM 101 C ARG A 6 1.902 4.870 -6.032 1.00 0.00 C ATOM 102 O ARG A 6 1.944 3.927 -6.797 1.00 0.00 O ATOM 103 CB ARG A 6 2.600 6.615 -7.688 1.00 0.00 C ATOM 104 CG ARG A 6 4.028 6.214 -7.305 1.00 0.00 C ATOM 105 CD ARG A 6 4.420 4.939 -8.055 1.00 0.00 C ATOM 106 NE ARG A 6 5.261 4.083 -7.172 1.00 0.00 N ATOM 107 CZ ARG A 6 5.781 2.980 -7.634 1.00 0.00 C ATOM 108 NH1 ARG A 6 6.325 2.962 -8.820 1.00 0.00 N ATOM 109 NH2 ARG A 6 5.761 1.896 -6.908 1.00 0.00 N ATOM 0 H ARG A 6 2.774 7.635 -5.340 1.00 0.00 H new ATOM 0 HA ARG A 6 0.612 6.355 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.294 6.085 -8.590 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.561 7.680 -7.915 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.721 7.019 -7.549 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.095 6.051 -6.229 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.526 4.396 -8.362 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.967 5.192 -8.963 1.00 0.00 H new ATOM 0 HE ARG A 6 5.430 4.360 -6.205 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.343 3.811 -9.386 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.732 2.099 -9.181 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.339 1.912 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.168 1.033 -7.269 1.00 0.00 H new ATOM 123 N VAL A 7 2.077 4.706 -4.749 1.00 0.00 N ATOM 124 CA VAL A 7 2.332 3.349 -4.205 1.00 0.00 C ATOM 125 C VAL A 7 1.001 2.692 -3.843 1.00 0.00 C ATOM 126 O VAL A 7 0.540 1.788 -4.509 1.00 0.00 O ATOM 127 CB VAL A 7 3.213 3.451 -2.959 1.00 0.00 C ATOM 128 CG1 VAL A 7 3.221 2.108 -2.226 1.00 0.00 C ATOM 129 CG2 VAL A 7 4.642 3.812 -3.374 1.00 0.00 C ATOM 0 H VAL A 7 2.054 5.455 -4.057 1.00 0.00 H new ATOM 0 HA VAL A 7 2.843 2.746 -4.955 1.00 0.00 H new ATOM 0 HB VAL A 7 2.818 4.223 -2.298 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.849 2.182 -1.338 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.204 1.849 -1.931 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.615 1.335 -2.886 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.271 3.885 -2.487 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.035 3.040 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.639 4.769 -3.896 1.00 0.00 H new ATOM 139 N GLU A 8 0.375 3.142 -2.791 1.00 0.00 N ATOM 140 CA GLU A 8 -0.929 2.544 -2.391 1.00 0.00 C ATOM 141 C GLU A 8 -1.842 2.460 -3.616 1.00 0.00 C ATOM 142 O GLU A 8 -2.756 1.661 -3.668 1.00 0.00 O ATOM 143 CB GLU A 8 -1.584 3.420 -1.321 1.00 0.00 C ATOM 144 CG GLU A 8 -1.729 4.849 -1.849 1.00 0.00 C ATOM 145 CD GLU A 8 -2.711 5.622 -0.967 1.00 0.00 C ATOM 146 OE1 GLU A 8 -3.088 5.097 0.068 1.00 0.00 O ATOM 147 OE2 GLU A 8 -3.070 6.727 -1.341 1.00 0.00 O ATOM 0 H GLU A 8 0.710 3.897 -2.192 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.767 1.544 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.562 3.018 -1.056 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.981 3.416 -0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.759 5.346 -1.854 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.084 4.833 -2.879 1.00 0.00 H new ATOM 154 N GLN A 9 -1.603 3.281 -4.602 1.00 0.00 N ATOM 155 CA GLN A 9 -2.454 3.254 -5.821 1.00 0.00 C ATOM 156 C GLN A 9 -2.230 1.944 -6.579 1.00 0.00 C ATOM 157 O GLN A 9 -3.162 1.221 -6.875 1.00 0.00 O ATOM 158 CB GLN A 9 -2.088 4.435 -6.723 1.00 0.00 C ATOM 159 CG GLN A 9 -2.706 5.715 -6.158 1.00 0.00 C ATOM 160 CD GLN A 9 -2.159 6.926 -6.916 1.00 0.00 C ATOM 161 OE1 GLN A 9 -1.336 6.784 -7.798 1.00 0.00 O ATOM 162 NE2 GLN A 9 -2.586 8.120 -6.608 1.00 0.00 N ATOM 0 H GLN A 9 -0.852 3.971 -4.614 1.00 0.00 H new ATOM 0 HA GLN A 9 -3.502 3.327 -5.531 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -1.005 4.538 -6.785 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.450 4.259 -7.736 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.792 5.677 -6.248 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.477 5.804 -5.096 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.277 8.239 -5.867 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.229 8.934 -7.108 1.00 0.00 H new ATOM 171 N GLU A 10 -1.004 1.632 -6.902 1.00 0.00 N ATOM 172 CA GLU A 10 -0.727 0.372 -7.645 1.00 0.00 C ATOM 173 C GLU A 10 -1.153 -0.831 -6.797 1.00 0.00 C ATOM 174 O GLU A 10 -1.714 -1.787 -7.296 1.00 0.00 O ATOM 175 CB GLU A 10 0.771 0.285 -7.965 1.00 0.00 C ATOM 176 CG GLU A 10 1.547 -0.192 -6.734 1.00 0.00 C ATOM 177 CD GLU A 10 3.046 0.002 -6.968 1.00 0.00 C ATOM 178 OE1 GLU A 10 3.425 0.210 -8.109 1.00 0.00 O ATOM 179 OE2 GLU A 10 3.789 -0.059 -6.003 1.00 0.00 O ATOM 0 H GLU A 10 -0.183 2.196 -6.683 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.293 0.367 -8.577 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.934 -0.402 -8.795 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.140 1.261 -8.281 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.231 0.366 -5.853 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.332 -1.243 -6.540 1.00 0.00 H new ATOM 186 N LEU A 11 -0.886 -0.793 -5.521 1.00 0.00 N ATOM 187 CA LEU A 11 -1.267 -1.932 -4.642 1.00 0.00 C ATOM 188 C LEU A 11 -2.790 -1.982 -4.488 1.00 0.00 C ATOM 189 O LEU A 11 -3.350 -2.989 -4.103 1.00 0.00 O ATOM 190 CB LEU A 11 -0.623 -1.749 -3.267 1.00 0.00 C ATOM 191 CG LEU A 11 0.888 -1.955 -3.380 1.00 0.00 C ATOM 192 CD1 LEU A 11 1.596 -1.145 -2.293 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.216 -3.439 -3.202 1.00 0.00 C ATOM 0 H LEU A 11 -0.419 -0.019 -5.048 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.920 -2.864 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.837 -0.751 -2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.046 -2.461 -2.558 1.00 0.00 H new ATOM 0 HG LEU A 11 1.227 -1.622 -4.361 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.673 -1.292 -2.373 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.364 -0.087 -2.418 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.257 -1.478 -1.312 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.293 -3.586 -3.283 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.877 -3.771 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.712 -4.018 -3.976 1.00 0.00 H new ATOM 205 N GLN A 12 -3.464 -0.904 -4.780 1.00 0.00 N ATOM 206 CA GLN A 12 -4.948 -0.894 -4.642 1.00 0.00 C ATOM 207 C GLN A 12 -5.558 -1.978 -5.535 1.00 0.00 C ATOM 208 O GLN A 12 -6.658 -2.437 -5.302 1.00 0.00 O ATOM 209 CB GLN A 12 -5.491 0.474 -5.059 1.00 0.00 C ATOM 210 CG GLN A 12 -6.263 1.092 -3.892 1.00 0.00 C ATOM 211 CD GLN A 12 -7.241 2.141 -4.424 1.00 0.00 C ATOM 212 OE1 GLN A 12 -7.925 1.911 -5.401 1.00 0.00 O ATOM 213 NE2 GLN A 12 -7.339 3.292 -3.815 1.00 0.00 N ATOM 0 H GLN A 12 -3.052 -0.030 -5.108 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.213 -1.091 -3.603 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.671 1.128 -5.354 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.143 0.370 -5.926 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.804 0.317 -3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.570 1.550 -3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.765 3.485 -2.995 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.990 3.998 -4.160 1.00 0.00 H new ATOM 222 N ALA A 13 -4.854 -2.390 -6.553 1.00 0.00 N ATOM 223 CA ALA A 13 -5.395 -3.442 -7.456 1.00 0.00 C ATOM 224 C ALA A 13 -5.522 -4.758 -6.687 1.00 0.00 C ATOM 225 O ALA A 13 -6.602 -5.289 -6.521 1.00 0.00 O ATOM 226 CB ALA A 13 -4.441 -3.627 -8.636 1.00 0.00 C ATOM 0 H ALA A 13 -3.927 -2.043 -6.798 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.377 -3.144 -7.823 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.831 -4.397 -9.302 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.350 -2.687 -9.181 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.461 -3.929 -8.267 1.00 0.00 H new ATOM 232 N LEU A 14 -4.428 -5.289 -6.214 1.00 0.00 N ATOM 233 CA LEU A 14 -4.491 -6.569 -5.456 1.00 0.00 C ATOM 234 C LEU A 14 -5.227 -6.337 -4.135 1.00 0.00 C ATOM 235 O LEU A 14 -5.650 -7.266 -3.477 1.00 0.00 O ATOM 236 CB LEU A 14 -3.072 -7.065 -5.172 1.00 0.00 C ATOM 237 CG LEU A 14 -2.751 -8.242 -6.094 1.00 0.00 C ATOM 238 CD1 LEU A 14 -2.564 -7.733 -7.525 1.00 0.00 C ATOM 239 CD2 LEU A 14 -1.465 -8.922 -5.622 1.00 0.00 C ATOM 0 H LEU A 14 -3.494 -4.892 -6.320 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.023 -7.317 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.355 -6.259 -5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.984 -7.371 -4.130 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.572 -8.959 -6.068 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.335 -8.572 -8.183 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.480 -7.248 -7.861 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.743 -7.016 -7.552 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.235 -9.761 -6.278 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.644 -8.206 -5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.598 -9.285 -4.603 1.00 0.00 H new ATOM 251 N GLU A 15 -5.385 -5.102 -3.746 1.00 0.00 N ATOM 252 CA GLU A 15 -6.097 -4.807 -2.471 1.00 0.00 C ATOM 253 C GLU A 15 -7.597 -5.030 -2.670 1.00 0.00 C ATOM 254 O GLU A 15 -8.338 -5.219 -1.726 1.00 0.00 O ATOM 255 CB GLU A 15 -5.846 -3.352 -2.070 1.00 0.00 C ATOM 256 CG GLU A 15 -4.960 -3.312 -0.823 1.00 0.00 C ATOM 257 CD GLU A 15 -5.605 -4.141 0.289 1.00 0.00 C ATOM 258 OE1 GLU A 15 -6.811 -4.320 0.244 1.00 0.00 O ATOM 259 OE2 GLU A 15 -4.882 -4.583 1.167 1.00 0.00 O ATOM 0 H GLU A 15 -5.052 -4.284 -4.256 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.729 -5.466 -1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.365 -2.816 -2.888 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.793 -2.849 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.970 -3.704 -1.055 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.826 -2.282 -0.492 1.00 0.00 H new ATOM 266 N ALA A 16 -8.047 -5.010 -3.894 1.00 0.00 N ATOM 267 CA ALA A 16 -9.496 -5.222 -4.161 1.00 0.00 C ATOM 268 C ALA A 16 -9.954 -6.522 -3.496 1.00 0.00 C ATOM 269 O ALA A 16 -10.529 -6.515 -2.426 1.00 0.00 O ATOM 270 CB ALA A 16 -9.724 -5.310 -5.672 1.00 0.00 C ATOM 0 H ALA A 16 -7.472 -4.856 -4.722 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.069 -4.389 -3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.784 -5.465 -5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.398 -4.383 -6.144 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.152 -6.144 -6.078 1.00 0.00 H new ATOM 276 N ARG A 17 -9.699 -7.640 -4.119 1.00 0.00 N ATOM 277 CA ARG A 17 -10.115 -8.941 -3.522 1.00 0.00 C ATOM 278 C ARG A 17 -11.578 -8.864 -3.076 1.00 0.00 C ATOM 279 O ARG A 17 -11.995 -9.552 -2.166 1.00 0.00 O ATOM 280 CB ARG A 17 -9.230 -9.253 -2.313 1.00 0.00 C ATOM 281 CG ARG A 17 -8.487 -10.570 -2.551 1.00 0.00 C ATOM 282 CD ARG A 17 -6.985 -10.299 -2.650 1.00 0.00 C ATOM 283 NE ARG A 17 -6.477 -9.823 -1.332 1.00 0.00 N ATOM 284 CZ ARG A 17 -5.703 -10.591 -0.615 1.00 0.00 C ATOM 285 NH1 ARG A 17 -6.061 -11.818 -0.354 1.00 0.00 N ATOM 286 NH2 ARG A 17 -4.571 -10.130 -0.157 1.00 0.00 N ATOM 0 H ARG A 17 -9.220 -7.709 -5.017 1.00 0.00 H new ATOM 0 HA ARG A 17 -10.008 -9.729 -4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -8.517 -8.445 -2.153 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.839 -9.324 -1.412 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.689 -11.266 -1.736 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.843 -11.040 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.460 -11.207 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.790 -9.551 -3.419 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.734 -8.897 -0.990 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.946 -12.178 -0.710 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.455 -12.418 0.206 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.292 -9.170 -0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.966 -10.730 0.404 1.00 0.00 H new ATOM 300 N GLY A 18 -12.361 -8.036 -3.711 1.00 0.00 N ATOM 301 CA GLY A 18 -13.797 -7.923 -3.323 1.00 0.00 C ATOM 302 C GLY A 18 -13.915 -7.211 -1.974 1.00 0.00 C ATOM 303 O GLY A 18 -13.262 -6.217 -1.726 1.00 0.00 O ATOM 0 H GLY A 18 -12.070 -7.433 -4.481 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -14.347 -7.371 -4.085 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.246 -8.914 -3.262 1.00 0.00 H new ATOM 307 N THR A 19 -14.748 -7.711 -1.101 1.00 0.00 N ATOM 308 CA THR A 19 -14.913 -7.063 0.231 1.00 0.00 C ATOM 309 C THR A 19 -14.278 -7.941 1.311 1.00 0.00 C ATOM 310 O THR A 19 -14.942 -8.404 2.216 1.00 0.00 O ATOM 311 CB THR A 19 -16.404 -6.889 0.531 1.00 0.00 C ATOM 312 OG1 THR A 19 -17.055 -8.148 0.428 1.00 0.00 O ATOM 313 CG2 THR A 19 -17.020 -5.912 -0.470 1.00 0.00 C ATOM 0 H THR A 19 -15.321 -8.541 -1.253 1.00 0.00 H new ATOM 0 HA THR A 19 -14.425 -6.088 0.222 1.00 0.00 H new ATOM 0 HB THR A 19 -16.527 -6.495 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.710 -8.752 1.119 1.00 0.00 H new ATOM 0 HG21 THR A 19 -18.081 -5.790 -0.254 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.521 -4.946 -0.391 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.898 -6.301 -1.481 1.00 0.00 H new ATOM 321 N ASP A 20 -12.997 -8.173 1.225 1.00 0.00 N ATOM 322 CA ASP A 20 -12.326 -9.020 2.250 1.00 0.00 C ATOM 323 C ASP A 20 -10.880 -8.557 2.429 1.00 0.00 C ATOM 324 O ASP A 20 -9.947 -9.251 2.076 1.00 0.00 O ATOM 325 CB ASP A 20 -12.342 -10.481 1.795 1.00 0.00 C ATOM 326 CG ASP A 20 -12.733 -11.378 2.971 1.00 0.00 C ATOM 327 OD1 ASP A 20 -13.662 -11.024 3.678 1.00 0.00 O ATOM 328 OD2 ASP A 20 -12.096 -12.404 3.146 1.00 0.00 O ATOM 0 H ASP A 20 -12.387 -7.813 0.491 1.00 0.00 H new ATOM 0 HA ASP A 20 -12.855 -8.929 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.049 -10.610 0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -11.360 -10.766 1.417 1.00 0.00 H new ATOM 333 N SER A 21 -10.686 -7.388 2.977 1.00 0.00 N ATOM 334 CA SER A 21 -9.299 -6.883 3.179 1.00 0.00 C ATOM 335 C SER A 21 -9.341 -5.395 3.535 1.00 0.00 C ATOM 336 O SER A 21 -8.508 -4.622 3.107 1.00 0.00 O ATOM 337 CB SER A 21 -8.495 -7.076 1.893 1.00 0.00 C ATOM 338 OG SER A 21 -7.583 -8.153 2.068 1.00 0.00 O ATOM 0 H SER A 21 -11.427 -6.762 3.293 1.00 0.00 H new ATOM 0 HA SER A 21 -8.827 -7.436 3.991 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.165 -7.283 1.059 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.954 -6.162 1.648 1.00 0.00 H new ATOM 0 HG SER A 21 -8.081 -8.992 2.160 1.00 0.00 H new ATOM 344 N ASN A 22 -10.303 -4.987 4.318 1.00 0.00 N ATOM 345 CA ASN A 22 -10.392 -3.549 4.701 1.00 0.00 C ATOM 346 C ASN A 22 -9.658 -3.330 6.024 1.00 0.00 C ATOM 347 O ASN A 22 -9.887 -2.363 6.722 1.00 0.00 O ATOM 348 CB ASN A 22 -11.860 -3.148 4.859 1.00 0.00 C ATOM 349 CG ASN A 22 -12.155 -1.922 3.991 1.00 0.00 C ATOM 350 OD1 ASN A 22 -11.876 -1.920 2.808 1.00 0.00 O ATOM 351 ND2 ASN A 22 -12.711 -0.873 4.531 1.00 0.00 N ATOM 0 H ASN A 22 -11.030 -5.586 4.708 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.934 -2.938 3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.507 -3.976 4.568 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.076 -2.926 5.904 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.911 -0.052 3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.945 -0.874 5.524 1.00 0.00 H new ATOM 358 N ALA A 23 -8.777 -4.224 6.371 1.00 0.00 N ATOM 359 CA ALA A 23 -8.025 -4.080 7.644 1.00 0.00 C ATOM 360 C ALA A 23 -6.522 -4.138 7.358 1.00 0.00 C ATOM 361 O ALA A 23 -5.747 -3.379 7.904 1.00 0.00 O ATOM 362 CB ALA A 23 -8.412 -5.218 8.588 1.00 0.00 C ATOM 0 H ALA A 23 -8.545 -5.053 5.823 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.267 -3.124 8.107 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.863 -5.117 9.524 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.482 -5.176 8.789 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.167 -6.174 8.125 1.00 0.00 H new ATOM 368 N GLU A 24 -6.105 -5.035 6.506 1.00 0.00 N ATOM 369 CA GLU A 24 -4.654 -5.143 6.185 1.00 0.00 C ATOM 370 C GLU A 24 -4.152 -3.805 5.638 1.00 0.00 C ATOM 371 O GLU A 24 -2.975 -3.507 5.683 1.00 0.00 O ATOM 372 CB GLU A 24 -4.446 -6.233 5.131 1.00 0.00 C ATOM 373 CG GLU A 24 -3.923 -7.503 5.806 1.00 0.00 C ATOM 374 CD GLU A 24 -2.597 -7.200 6.505 1.00 0.00 C ATOM 375 OE1 GLU A 24 -1.578 -7.217 5.834 1.00 0.00 O ATOM 376 OE2 GLU A 24 -2.622 -6.955 7.700 1.00 0.00 O ATOM 0 H GLU A 24 -6.707 -5.698 6.018 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.100 -5.398 7.088 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.385 -6.441 4.618 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.738 -5.892 4.375 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -4.652 -7.870 6.529 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -3.784 -8.291 5.065 1.00 0.00 H new ATOM 383 N LEU A 25 -5.036 -2.999 5.118 1.00 0.00 N ATOM 384 CA LEU A 25 -4.615 -1.681 4.564 1.00 0.00 C ATOM 385 C LEU A 25 -3.766 -0.937 5.596 1.00 0.00 C ATOM 386 O LEU A 25 -2.842 -0.225 5.257 1.00 0.00 O ATOM 387 CB LEU A 25 -5.857 -0.851 4.234 1.00 0.00 C ATOM 388 CG LEU A 25 -6.727 -1.611 3.232 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.203 -1.391 3.568 1.00 0.00 C ATOM 390 CD2 LEU A 25 -6.442 -1.095 1.820 1.00 0.00 C ATOM 0 H LEU A 25 -6.035 -3.197 5.053 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.028 -1.839 3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.423 -0.648 5.143 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.563 0.113 3.819 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.499 -2.676 3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.823 -1.933 2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.405 -1.756 4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.434 -0.327 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.061 -1.635 1.103 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.672 -0.031 1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.390 -1.251 1.581 1.00 0.00 H new ATOM 402 N ARG A 26 -4.075 -1.091 6.854 1.00 0.00 N ATOM 403 CA ARG A 26 -3.289 -0.389 7.906 1.00 0.00 C ATOM 404 C ARG A 26 -1.939 -1.085 8.089 1.00 0.00 C ATOM 405 O ARG A 26 -0.913 -0.446 8.211 1.00 0.00 O ATOM 406 CB ARG A 26 -4.063 -0.425 9.225 1.00 0.00 C ATOM 407 CG ARG A 26 -5.397 0.306 9.056 1.00 0.00 C ATOM 408 CD ARG A 26 -5.135 1.789 8.786 1.00 0.00 C ATOM 409 NE ARG A 26 -5.413 2.088 7.353 1.00 0.00 N ATOM 410 CZ ARG A 26 -6.612 2.444 6.982 1.00 0.00 C ATOM 411 NH1 ARG A 26 -7.658 1.882 7.524 1.00 0.00 N ATOM 412 NH2 ARG A 26 -6.766 3.365 6.070 1.00 0.00 N ATOM 0 H ARG A 26 -4.838 -1.673 7.199 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.124 0.646 7.606 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.238 -1.457 9.528 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.477 0.044 10.015 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.961 -0.131 8.232 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.004 0.190 9.954 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.767 2.404 9.426 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.101 2.037 9.027 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.666 2.014 6.662 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.538 1.164 8.238 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.595 2.161 7.233 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.949 3.806 5.648 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.703 3.644 5.780 1.00 0.00 H new ATOM 426 N ALA A 27 -1.931 -2.389 8.115 1.00 0.00 N ATOM 427 CA ALA A 27 -0.652 -3.125 8.296 1.00 0.00 C ATOM 428 C ALA A 27 0.227 -2.948 7.055 1.00 0.00 C ATOM 429 O ALA A 27 1.374 -3.348 7.034 1.00 0.00 O ATOM 430 CB ALA A 27 -0.946 -4.612 8.505 1.00 0.00 C ATOM 0 H ALA A 27 -2.759 -2.977 8.018 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.129 -2.730 9.167 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.009 -5.153 8.638 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.567 -4.739 9.392 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.471 -5.005 7.635 1.00 0.00 H new ATOM 436 N MET A 28 -0.300 -2.355 6.019 1.00 0.00 N ATOM 437 CA MET A 28 0.509 -2.159 4.784 1.00 0.00 C ATOM 438 C MET A 28 1.524 -1.036 5.009 1.00 0.00 C ATOM 439 O MET A 28 2.689 -1.166 4.690 1.00 0.00 O ATOM 440 CB MET A 28 -0.413 -1.787 3.620 1.00 0.00 C ATOM 441 CG MET A 28 0.242 -2.195 2.299 1.00 0.00 C ATOM 442 SD MET A 28 0.166 -3.995 2.119 1.00 0.00 S ATOM 443 CE MET A 28 1.390 -4.143 0.793 1.00 0.00 C ATOM 0 H MET A 28 -1.255 -1.998 5.975 1.00 0.00 H new ATOM 0 HA MET A 28 1.036 -3.083 4.548 1.00 0.00 H new ATOM 0 HB2 MET A 28 -1.375 -2.287 3.730 1.00 0.00 H new ATOM 0 HB3 MET A 28 -0.608 -0.715 3.625 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.267 -1.713 1.464 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.279 -1.860 2.276 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.101 -4.949 0.119 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.440 -3.206 0.238 1.00 0.00 H new ATOM 0 HE3 MET A 28 2.367 -4.363 1.223 1.00 0.00 H new ATOM 453 N GLU A 29 1.091 0.068 5.554 1.00 0.00 N ATOM 454 CA GLU A 29 2.032 1.198 5.797 1.00 0.00 C ATOM 455 C GLU A 29 3.301 0.672 6.472 1.00 0.00 C ATOM 456 O GLU A 29 4.354 1.271 6.387 1.00 0.00 O ATOM 457 CB GLU A 29 1.363 2.232 6.705 1.00 0.00 C ATOM 458 CG GLU A 29 0.993 1.577 8.038 1.00 0.00 C ATOM 459 CD GLU A 29 -0.363 2.106 8.509 1.00 0.00 C ATOM 460 OE1 GLU A 29 -1.337 1.891 7.806 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.404 2.718 9.564 1.00 0.00 O ATOM 0 H GLU A 29 0.127 0.236 5.841 1.00 0.00 H new ATOM 0 HA GLU A 29 2.293 1.663 4.846 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.036 3.072 6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.470 2.631 6.224 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.953 0.494 7.924 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.758 1.791 8.785 1.00 0.00 H new ATOM 468 N ALA A 30 3.208 -0.443 7.145 1.00 0.00 N ATOM 469 CA ALA A 30 4.403 -1.004 7.827 1.00 0.00 C ATOM 470 C ALA A 30 5.464 -1.371 6.788 1.00 0.00 C ATOM 471 O ALA A 30 6.504 -0.749 6.702 1.00 0.00 O ATOM 472 CB ALA A 30 3.994 -2.256 8.603 1.00 0.00 C ATOM 0 H ALA A 30 2.353 -0.989 7.250 1.00 0.00 H new ATOM 0 HA ALA A 30 4.814 -0.263 8.513 1.00 0.00 H new ATOM 0 HB1 ALA A 30 4.866 -2.673 9.106 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.238 -1.994 9.344 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.585 -2.994 7.913 1.00 0.00 H new ATOM 478 N LYS A 31 5.209 -2.381 6.003 1.00 0.00 N ATOM 479 CA LYS A 31 6.200 -2.796 4.974 1.00 0.00 C ATOM 480 C LYS A 31 6.369 -1.683 3.937 1.00 0.00 C ATOM 481 O LYS A 31 7.285 -1.701 3.140 1.00 0.00 O ATOM 482 CB LYS A 31 5.711 -4.067 4.277 1.00 0.00 C ATOM 483 CG LYS A 31 6.212 -5.294 5.041 1.00 0.00 C ATOM 484 CD LYS A 31 5.410 -5.451 6.333 1.00 0.00 C ATOM 485 CE LYS A 31 5.970 -6.621 7.144 1.00 0.00 C ATOM 486 NZ LYS A 31 6.024 -6.245 8.585 1.00 0.00 N ATOM 0 H LYS A 31 4.355 -2.937 6.031 1.00 0.00 H new ATOM 0 HA LYS A 31 7.158 -2.988 5.457 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.622 -4.073 4.232 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.073 -4.093 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.108 -6.187 4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.272 -5.186 5.269 1.00 0.00 H new ATOM 0 HD2 LYS A 31 5.460 -4.533 6.918 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.359 -5.625 6.102 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.344 -7.503 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.967 -6.881 6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.405 -7.040 9.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.639 -5.415 8.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.066 -6.018 8.921 1.00 0.00 H new ATOM 500 N LEU A 32 5.491 -0.719 3.935 1.00 0.00 N ATOM 501 CA LEU A 32 5.607 0.386 2.944 1.00 0.00 C ATOM 502 C LEU A 32 6.971 1.063 3.084 1.00 0.00 C ATOM 503 O LEU A 32 7.679 1.254 2.118 1.00 0.00 O ATOM 504 CB LEU A 32 4.505 1.422 3.188 1.00 0.00 C ATOM 505 CG LEU A 32 3.890 1.865 1.853 1.00 0.00 C ATOM 506 CD1 LEU A 32 4.977 1.978 0.779 1.00 0.00 C ATOM 507 CD2 LEU A 32 2.845 0.837 1.412 1.00 0.00 C ATOM 0 H LEU A 32 4.700 -0.649 4.575 1.00 0.00 H new ATOM 0 HA LEU A 32 5.503 -0.027 1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.733 0.998 3.830 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.916 2.285 3.712 1.00 0.00 H new ATOM 0 HG LEU A 32 3.420 2.840 1.984 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.527 2.293 -0.162 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.720 2.712 1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.458 1.009 0.645 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.406 1.148 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 32 3.321 -0.136 1.289 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.063 0.766 2.168 1.00 0.00 H new ATOM 519 N LYS A 33 7.341 1.436 4.279 1.00 0.00 N ATOM 520 CA LYS A 33 8.654 2.111 4.478 1.00 0.00 C ATOM 521 C LYS A 33 9.797 1.155 4.125 1.00 0.00 C ATOM 522 O LYS A 33 10.929 1.563 3.961 1.00 0.00 O ATOM 523 CB LYS A 33 8.788 2.544 5.939 1.00 0.00 C ATOM 524 CG LYS A 33 9.392 3.948 6.000 1.00 0.00 C ATOM 525 CD LYS A 33 8.331 4.980 5.612 1.00 0.00 C ATOM 526 CE LYS A 33 8.306 6.103 6.650 1.00 0.00 C ATOM 527 NZ LYS A 33 7.553 5.650 7.853 1.00 0.00 N ATOM 0 H LYS A 33 6.790 1.302 5.127 1.00 0.00 H new ATOM 0 HA LYS A 33 8.706 2.985 3.828 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.812 2.535 6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.420 1.841 6.482 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.762 4.152 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.245 4.017 5.325 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.549 5.388 4.625 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.352 4.505 5.551 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.323 6.379 6.927 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.838 6.992 6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.536 6.413 8.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.579 5.407 7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.018 4.813 8.259 1.00 0.00 H new ATOM 541 N ALA A 34 9.515 -0.113 4.014 1.00 0.00 N ATOM 542 CA ALA A 34 10.592 -1.088 3.679 1.00 0.00 C ATOM 543 C ALA A 34 11.009 -0.921 2.215 1.00 0.00 C ATOM 544 O ALA A 34 12.179 -0.827 1.901 1.00 0.00 O ATOM 545 CB ALA A 34 10.079 -2.512 3.903 1.00 0.00 C ATOM 0 H ALA A 34 8.587 -0.517 4.140 1.00 0.00 H new ATOM 0 HA ALA A 34 11.454 -0.904 4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.866 -3.225 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.790 -2.635 4.947 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.215 -2.692 3.264 1.00 0.00 H new ATOM 551 N GLU A 35 10.064 -0.892 1.315 1.00 0.00 N ATOM 552 CA GLU A 35 10.412 -0.740 -0.126 1.00 0.00 C ATOM 553 C GLU A 35 10.682 0.733 -0.443 1.00 0.00 C ATOM 554 O GLU A 35 11.520 1.058 -1.260 1.00 0.00 O ATOM 555 CB GLU A 35 9.248 -1.240 -0.986 1.00 0.00 C ATOM 556 CG GLU A 35 9.733 -1.465 -2.419 1.00 0.00 C ATOM 557 CD GLU A 35 8.626 -1.078 -3.400 1.00 0.00 C ATOM 558 OE1 GLU A 35 8.433 0.109 -3.607 1.00 0.00 O ATOM 559 OE2 GLU A 35 7.989 -1.974 -3.929 1.00 0.00 O ATOM 0 H GLU A 35 9.067 -0.967 1.515 1.00 0.00 H new ATOM 0 HA GLU A 35 11.306 -1.324 -0.343 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.851 -2.168 -0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.436 -0.513 -0.975 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.626 -0.870 -2.609 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.010 -2.510 -2.561 1.00 0.00 H new ATOM 566 N ILE A 36 9.976 1.625 0.193 1.00 0.00 N ATOM 567 CA ILE A 36 10.186 3.076 -0.073 1.00 0.00 C ATOM 568 C ILE A 36 11.658 3.433 0.151 1.00 0.00 C ATOM 569 O ILE A 36 12.145 4.431 -0.342 1.00 0.00 O ATOM 570 CB ILE A 36 9.313 3.899 0.875 1.00 0.00 C ATOM 571 CG1 ILE A 36 7.839 3.711 0.507 1.00 0.00 C ATOM 572 CG2 ILE A 36 9.681 5.379 0.750 1.00 0.00 C ATOM 573 CD1 ILE A 36 6.963 4.505 1.479 1.00 0.00 C ATOM 0 H ILE A 36 9.260 1.412 0.888 1.00 0.00 H new ATOM 0 HA ILE A 36 9.913 3.297 -1.105 1.00 0.00 H new ATOM 0 HB ILE A 36 9.478 3.566 1.900 1.00 0.00 H new ATOM 0 HG12 ILE A 36 7.663 4.047 -0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 36 7.576 2.654 0.545 1.00 0.00 H new ATOM 0 HG21 ILE A 36 9.059 5.967 1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 36 10.730 5.516 1.011 1.00 0.00 H new ATOM 0 HG23 ILE A 36 9.516 5.710 -0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 36 5.914 4.371 1.216 1.00 0.00 H new ATOM 0 HD12 ILE A 36 7.131 4.148 2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.219 5.563 1.419 1.00 0.00 H new ATOM 585 N GLN A 37 12.369 2.629 0.894 1.00 0.00 N ATOM 586 CA GLN A 37 13.807 2.927 1.149 1.00 0.00 C ATOM 587 C GLN A 37 14.493 3.309 -0.165 1.00 0.00 C ATOM 588 O GLN A 37 15.387 4.130 -0.192 1.00 0.00 O ATOM 589 CB GLN A 37 14.489 1.689 1.736 1.00 0.00 C ATOM 590 CG GLN A 37 14.022 1.484 3.178 1.00 0.00 C ATOM 591 CD GLN A 37 15.203 1.680 4.131 1.00 0.00 C ATOM 592 OE1 GLN A 37 16.088 0.850 4.199 1.00 0.00 O ATOM 593 NE2 GLN A 37 15.255 2.750 4.876 1.00 0.00 N ATOM 0 H GLN A 37 12.017 1.779 1.335 1.00 0.00 H new ATOM 0 HA GLN A 37 13.884 3.755 1.854 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.250 0.811 1.137 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.572 1.809 1.707 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.227 2.190 3.418 1.00 0.00 H new ATOM 0 HG3 GLN A 37 13.607 0.483 3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.513 3.447 4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.038 2.889 5.515 1.00 0.00 H new ATOM 602 N LYS A 38 14.082 2.720 -1.254 1.00 0.00 N ATOM 603 CA LYS A 38 14.711 3.050 -2.561 1.00 0.00 C ATOM 604 C LYS A 38 13.883 2.441 -3.694 1.00 0.00 C ATOM 605 O LYS A 38 13.926 1.248 -3.920 1.00 0.00 O ATOM 606 CB LYS A 38 16.132 2.482 -2.603 1.00 0.00 C ATOM 607 CG LYS A 38 16.075 0.955 -2.531 1.00 0.00 C ATOM 608 CD LYS A 38 17.259 0.435 -1.712 1.00 0.00 C ATOM 609 CE LYS A 38 17.076 0.823 -0.243 1.00 0.00 C ATOM 610 NZ LYS A 38 17.086 -0.405 0.601 1.00 0.00 N ATOM 0 H LYS A 38 13.337 2.024 -1.294 1.00 0.00 H new ATOM 0 HA LYS A 38 14.750 4.133 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 38 16.633 2.795 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 38 16.716 2.874 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 38 15.137 0.637 -2.075 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.101 0.532 -3.535 1.00 0.00 H new ATOM 0 HD2 LYS A 38 17.332 -0.648 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 38 18.190 0.851 -2.095 1.00 0.00 H new ATOM 0 HE2 LYS A 38 17.874 1.497 0.068 1.00 0.00 H new ATOM 0 HE3 LYS A 38 16.136 1.359 -0.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 16.962 -0.141 1.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 16.310 -1.033 0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 17.994 -0.899 0.484 1.00 0.00 H new HETATM 624 N NH2 A 39 13.110 3.213 -4.408 1.00 0.00 N TER 627 NH2 A 39