USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD 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 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -0.0831 K(o=-0.083,f=-1.1) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -58:sc= 1.12 USER MOD Single : A 22 ASN : amide:sc= -2.16! C(o=-2.2!,f=-3.2!) USER MOD Single : A 28 MET CE :methyl -151:sc= -4.3! (180deg=-6.27!) 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= -0.0459 X(o=-0.046,f=-0.1) USER MOD Single : A 38 LYS NZ :NH3+ -113:sc= -0.356 (180deg=-1.57!) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 13.542 -2.290 0.745 1.00 0.00 C HETATM 2 O1 SIN A 0 14.446 -2.652 0.010 1.00 0.00 O HETATM 3 O2 SIN A 0 12.378 -2.189 0.395 1.00 0.00 O HETATM 4 C2 SIN A 0 13.903 -1.864 2.169 1.00 0.00 C HETATM 5 C3 SIN A 0 12.857 -2.406 3.146 1.00 0.00 C HETATM 6 C4 SIN A 0 13.492 -2.589 4.525 1.00 0.00 C HETATM 7 O3 SIN A 0 13.656 -3.695 5.002 1.00 0.00 O HETATM 0 H32 SIN A 0 12.014 -1.718 3.211 1.00 0.00 H new HETATM 0 H31 SIN A 0 12.466 -3.357 2.785 1.00 0.00 H new HETATM 0 H22 SIN A 0 14.891 -2.240 2.433 1.00 0.00 H new HETATM 0 H21 SIN A 0 13.948 -0.777 2.234 1.00 0.00 H new ATOM 12 N ASP A 1 13.769 -1.512 5.206 1.00 0.00 N ATOM 13 CA ASP A 1 13.083 -1.265 6.498 1.00 0.00 C ATOM 14 C ASP A 1 12.474 0.138 6.490 1.00 0.00 C ATOM 15 O ASP A 1 11.302 0.317 6.758 1.00 0.00 O ATOM 16 CB ASP A 1 14.091 -1.382 7.644 1.00 0.00 C ATOM 17 CG ASP A 1 13.346 -1.444 8.979 1.00 0.00 C ATOM 18 OD1 ASP A 1 12.443 -2.256 9.095 1.00 0.00 O ATOM 19 OD2 ASP A 1 13.692 -0.678 9.864 1.00 0.00 O ATOM 0 H3 ASP A 1 14.184 -2.466 5.210 1.00 0.00 H new ATOM 0 HA ASP A 1 12.293 -2.003 6.637 1.00 0.00 H new ATOM 0 HB2 ASP A 1 14.701 -2.276 7.515 1.00 0.00 H new ATOM 0 HB3 ASP A 1 14.769 -0.529 7.634 1.00 0.00 H new ATOM 24 N TRP A 2 13.258 1.136 6.186 1.00 0.00 N ATOM 25 CA TRP A 2 12.722 2.522 6.163 1.00 0.00 C ATOM 26 C TRP A 2 11.443 2.564 5.326 1.00 0.00 C ATOM 27 O TRP A 2 10.511 3.283 5.627 1.00 0.00 O ATOM 28 CB TRP A 2 13.751 3.465 5.536 1.00 0.00 C ATOM 29 CG TRP A 2 13.794 3.206 4.069 1.00 0.00 C ATOM 30 CD1 TRP A 2 14.413 2.158 3.503 1.00 0.00 C ATOM 31 CD2 TRP A 2 13.180 3.962 2.987 1.00 0.00 C ATOM 32 NE1 TRP A 2 14.238 2.222 2.130 1.00 0.00 N ATOM 33 CE2 TRP A 2 13.482 3.320 1.764 1.00 0.00 C ATOM 34 CE3 TRP A 2 12.404 5.135 2.948 1.00 0.00 C ATOM 35 CZ2 TRP A 2 13.027 3.826 0.544 1.00 0.00 C ATOM 36 CZ3 TRP A 2 11.945 5.647 1.723 1.00 0.00 C ATOM 37 CH2 TRP A 2 12.256 4.993 0.523 1.00 0.00 C ATOM 0 H TRP A 2 14.247 1.049 5.953 1.00 0.00 H new ATOM 0 HA TRP A 2 12.509 2.835 7.185 1.00 0.00 H new ATOM 0 HB2 TRP A 2 13.482 4.503 5.730 1.00 0.00 H new ATOM 0 HB3 TRP A 2 14.734 3.302 5.979 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.958 1.390 4.032 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.620 1.543 1.471 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.159 5.646 3.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.269 3.319 -0.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 11.350 6.548 1.706 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.901 5.390 -0.417 1.00 0.00 H new ATOM 48 N LEU A 3 11.411 1.815 4.260 1.00 0.00 N ATOM 49 CA LEU A 3 10.215 1.821 3.378 1.00 0.00 C ATOM 50 C LEU A 3 8.972 1.461 4.186 1.00 0.00 C ATOM 51 O LEU A 3 7.930 2.060 4.028 1.00 0.00 O ATOM 52 CB LEU A 3 10.409 0.811 2.248 1.00 0.00 C ATOM 53 CG LEU A 3 10.897 1.548 1.001 1.00 0.00 C ATOM 54 CD1 LEU A 3 12.091 0.805 0.399 1.00 0.00 C ATOM 55 CD2 LEU A 3 9.764 1.614 -0.025 1.00 0.00 C ATOM 0 H LEU A 3 12.166 1.197 3.962 1.00 0.00 H new ATOM 0 HA LEU A 3 10.086 2.817 2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.132 0.050 2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.472 0.296 2.038 1.00 0.00 H new ATOM 0 HG LEU A 3 11.202 2.559 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.437 1.332 -0.490 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.898 0.759 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.790 -0.207 0.127 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.110 2.139 -0.915 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.459 0.603 -0.296 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.915 2.147 0.404 1.00 0.00 H new ATOM 67 N LYS A 4 9.068 0.495 5.055 1.00 0.00 N ATOM 68 CA LYS A 4 7.877 0.122 5.866 1.00 0.00 C ATOM 69 C LYS A 4 7.270 1.391 6.464 1.00 0.00 C ATOM 70 O LYS A 4 6.070 1.512 6.609 1.00 0.00 O ATOM 71 CB LYS A 4 8.296 -0.830 6.988 1.00 0.00 C ATOM 72 CG LYS A 4 7.462 -2.111 6.906 1.00 0.00 C ATOM 73 CD LYS A 4 8.224 -3.260 7.568 1.00 0.00 C ATOM 74 CE LYS A 4 7.321 -3.948 8.593 1.00 0.00 C ATOM 75 NZ LYS A 4 7.844 -5.313 8.878 1.00 0.00 N ATOM 0 H LYS A 4 9.912 -0.048 5.238 1.00 0.00 H new ATOM 0 HA LYS A 4 7.141 -0.377 5.236 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.356 -1.067 6.902 1.00 0.00 H new ATOM 0 HB3 LYS A 4 8.154 -0.352 7.957 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.502 -1.965 7.401 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.250 -2.353 5.865 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.548 -3.977 6.814 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.122 -2.881 8.055 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.283 -3.362 9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.302 -4.010 8.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.230 -5.781 9.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.858 -5.870 8.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.809 -5.242 9.259 1.00 0.00 H new ATOM 89 N ALA A 5 8.096 2.343 6.808 1.00 0.00 N ATOM 90 CA ALA A 5 7.576 3.611 7.392 1.00 0.00 C ATOM 91 C ALA A 5 6.868 4.426 6.305 1.00 0.00 C ATOM 92 O ALA A 5 5.727 4.818 6.456 1.00 0.00 O ATOM 93 CB ALA A 5 8.744 4.423 7.955 1.00 0.00 C ATOM 0 H ALA A 5 9.110 2.296 6.709 1.00 0.00 H new ATOM 0 HA ALA A 5 6.869 3.381 8.189 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.368 5.352 8.384 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.250 3.845 8.729 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.448 4.651 7.155 1.00 0.00 H new ATOM 99 N ARG A 6 7.535 4.689 5.214 1.00 0.00 N ATOM 100 CA ARG A 6 6.903 5.482 4.124 1.00 0.00 C ATOM 101 C ARG A 6 5.904 4.612 3.356 1.00 0.00 C ATOM 102 O ARG A 6 5.308 5.045 2.389 1.00 0.00 O ATOM 103 CB ARG A 6 7.984 5.994 3.165 1.00 0.00 C ATOM 104 CG ARG A 6 8.708 4.811 2.516 1.00 0.00 C ATOM 105 CD ARG A 6 8.044 4.475 1.180 1.00 0.00 C ATOM 106 NE ARG A 6 8.199 5.623 0.243 1.00 0.00 N ATOM 107 CZ ARG A 6 8.028 5.446 -1.039 1.00 0.00 C ATOM 108 NH1 ARG A 6 6.956 4.844 -1.477 1.00 0.00 N ATOM 109 NH2 ARG A 6 8.929 5.871 -1.882 1.00 0.00 N ATOM 0 H ARG A 6 8.492 4.388 5.031 1.00 0.00 H new ATOM 0 HA ARG A 6 6.375 6.330 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.533 6.621 2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.697 6.616 3.706 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.759 5.055 2.360 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.677 3.945 3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.496 3.580 0.753 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.987 4.257 1.332 1.00 0.00 H new ATOM 0 HE ARG A 6 8.439 6.547 0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.252 4.512 -0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.822 4.706 -2.479 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.767 6.341 -1.539 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.796 5.733 -2.884 1.00 0.00 H new ATOM 123 N VAL A 7 5.716 3.389 3.771 1.00 0.00 N ATOM 124 CA VAL A 7 4.762 2.501 3.061 1.00 0.00 C ATOM 125 C VAL A 7 3.371 2.637 3.685 1.00 0.00 C ATOM 126 O VAL A 7 2.366 2.574 3.004 1.00 0.00 O ATOM 127 CB VAL A 7 5.241 1.050 3.169 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.111 0.101 2.762 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.436 0.842 2.236 1.00 0.00 C ATOM 0 H VAL A 7 6.185 2.969 4.573 1.00 0.00 H new ATOM 0 HA VAL A 7 4.711 2.787 2.010 1.00 0.00 H new ATOM 0 HB VAL A 7 5.535 0.842 4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.456 -0.930 2.840 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.256 0.249 3.422 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.815 0.308 1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.780 -0.190 2.310 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.137 1.052 1.209 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.244 1.515 2.524 1.00 0.00 H new ATOM 139 N GLU A 8 3.304 2.821 4.975 1.00 0.00 N ATOM 140 CA GLU A 8 1.979 2.959 5.640 1.00 0.00 C ATOM 141 C GLU A 8 1.296 4.241 5.157 1.00 0.00 C ATOM 142 O GLU A 8 0.138 4.238 4.790 1.00 0.00 O ATOM 143 CB GLU A 8 2.173 3.026 7.157 1.00 0.00 C ATOM 144 CG GLU A 8 3.266 2.041 7.579 1.00 0.00 C ATOM 145 CD GLU A 8 3.183 1.805 9.088 1.00 0.00 C ATOM 146 OE1 GLU A 8 2.105 1.481 9.559 1.00 0.00 O ATOM 147 OE2 GLU A 8 4.199 1.952 9.748 1.00 0.00 O ATOM 0 H GLU A 8 4.110 2.882 5.597 1.00 0.00 H new ATOM 0 HA GLU A 8 1.357 2.099 5.391 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.447 4.038 7.454 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.238 2.787 7.664 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.147 1.098 7.045 1.00 0.00 H new ATOM 0 HG3 GLU A 8 4.247 2.435 7.315 1.00 0.00 H new ATOM 154 N GLN A 9 2.003 5.338 5.157 1.00 0.00 N ATOM 155 CA GLN A 9 1.393 6.616 4.701 1.00 0.00 C ATOM 156 C GLN A 9 0.978 6.495 3.234 1.00 0.00 C ATOM 157 O GLN A 9 -0.044 7.007 2.826 1.00 0.00 O ATOM 158 CB GLN A 9 2.409 7.750 4.853 1.00 0.00 C ATOM 159 CG GLN A 9 1.732 8.955 5.509 1.00 0.00 C ATOM 160 CD GLN A 9 2.589 10.203 5.291 1.00 0.00 C ATOM 161 OE1 GLN A 9 3.140 10.399 4.226 1.00 0.00 O ATOM 162 NE2 GLN A 9 2.726 11.063 6.263 1.00 0.00 N ATOM 0 H GLN A 9 2.977 5.403 5.453 1.00 0.00 H new ATOM 0 HA GLN A 9 0.513 6.832 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.252 7.419 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.807 8.029 3.878 1.00 0.00 H new ATOM 0 HG2 GLN A 9 0.739 9.104 5.084 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.598 8.774 6.576 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.264 10.900 7.158 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.295 11.899 6.128 1.00 0.00 H new ATOM 171 N GLU A 10 1.764 5.822 2.436 1.00 0.00 N ATOM 172 CA GLU A 10 1.412 5.672 0.997 1.00 0.00 C ATOM 173 C GLU A 10 0.059 4.968 0.871 1.00 0.00 C ATOM 174 O GLU A 10 -0.797 5.377 0.111 1.00 0.00 O ATOM 175 CB GLU A 10 2.488 4.839 0.292 1.00 0.00 C ATOM 176 CG GLU A 10 2.973 5.581 -0.955 1.00 0.00 C ATOM 177 CD GLU A 10 1.996 5.340 -2.107 1.00 0.00 C ATOM 178 OE1 GLU A 10 1.037 6.087 -2.211 1.00 0.00 O ATOM 179 OE2 GLU A 10 2.222 4.413 -2.867 1.00 0.00 O ATOM 0 H GLU A 10 2.634 5.371 2.720 1.00 0.00 H new ATOM 0 HA GLU A 10 1.353 6.657 0.534 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.324 4.658 0.968 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.085 3.865 0.015 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.051 6.648 -0.748 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.969 5.236 -1.231 1.00 0.00 H new ATOM 186 N LEU A 11 -0.139 3.908 1.607 1.00 0.00 N ATOM 187 CA LEU A 11 -1.432 3.172 1.529 1.00 0.00 C ATOM 188 C LEU A 11 -2.588 4.120 1.855 1.00 0.00 C ATOM 189 O LEU A 11 -3.636 4.069 1.242 1.00 0.00 O ATOM 190 CB LEU A 11 -1.426 2.020 2.535 1.00 0.00 C ATOM 191 CG LEU A 11 -0.356 1.001 2.141 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.196 0.327 3.399 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.975 -0.059 1.227 1.00 0.00 C ATOM 0 H LEU A 11 0.541 3.520 2.260 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.559 2.778 0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.229 2.400 3.537 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.405 1.542 2.562 1.00 0.00 H new ATOM 0 HG LEU A 11 0.453 1.509 1.616 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.959 -0.399 3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.636 1.081 4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.613 -0.181 3.924 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.213 -0.786 0.945 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.784 -0.566 1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.369 0.419 0.330 1.00 0.00 H new ATOM 205 N GLN A 12 -2.408 4.979 2.818 1.00 0.00 N ATOM 206 CA GLN A 12 -3.498 5.925 3.186 1.00 0.00 C ATOM 207 C GLN A 12 -3.571 7.048 2.150 1.00 0.00 C ATOM 208 O GLN A 12 -4.584 7.700 1.997 1.00 0.00 O ATOM 209 CB GLN A 12 -3.210 6.520 4.565 1.00 0.00 C ATOM 210 CG GLN A 12 -4.498 6.547 5.390 1.00 0.00 C ATOM 211 CD GLN A 12 -4.590 7.871 6.148 1.00 0.00 C ATOM 212 OE1 GLN A 12 -4.110 7.983 7.259 1.00 0.00 O ATOM 213 NE2 GLN A 12 -5.192 8.887 5.592 1.00 0.00 N ATOM 0 H GLN A 12 -1.553 5.067 3.367 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.449 5.393 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.451 5.928 5.076 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.811 7.529 4.461 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.363 6.428 4.737 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.511 5.713 6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.595 8.793 4.660 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.259 9.775 6.090 1.00 0.00 H new ATOM 222 N ALA A 13 -2.503 7.278 1.437 1.00 0.00 N ATOM 223 CA ALA A 13 -2.508 8.355 0.412 1.00 0.00 C ATOM 224 C ALA A 13 -3.502 7.996 -0.694 1.00 0.00 C ATOM 225 O ALA A 13 -4.078 8.856 -1.329 1.00 0.00 O ATOM 226 CB ALA A 13 -1.105 8.488 -0.180 1.00 0.00 C ATOM 0 H ALA A 13 -1.626 6.764 1.522 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.802 9.300 0.868 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.101 9.276 -0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.398 8.738 0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.814 7.544 -0.641 1.00 0.00 H new ATOM 232 N LEU A 14 -3.706 6.728 -0.927 1.00 0.00 N ATOM 233 CA LEU A 14 -4.662 6.309 -1.989 1.00 0.00 C ATOM 234 C LEU A 14 -6.093 6.421 -1.461 1.00 0.00 C ATOM 235 O LEU A 14 -7.016 6.711 -2.196 1.00 0.00 O ATOM 236 CB LEU A 14 -4.380 4.858 -2.384 1.00 0.00 C ATOM 237 CG LEU A 14 -5.279 4.462 -3.556 1.00 0.00 C ATOM 238 CD1 LEU A 14 -4.421 4.223 -4.798 1.00 0.00 C ATOM 239 CD2 LEU A 14 -6.037 3.179 -3.206 1.00 0.00 C ATOM 0 H LEU A 14 -3.251 5.964 -0.427 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.543 6.955 -2.859 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.332 4.743 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.560 4.198 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.991 5.263 -3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.061 3.941 -5.634 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.880 5.136 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.709 3.422 -4.600 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.678 2.896 -4.041 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.325 2.378 -3.008 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.649 3.348 -2.320 1.00 0.00 H new ATOM 251 N GLU A 15 -6.285 6.192 -0.191 1.00 0.00 N ATOM 252 CA GLU A 15 -7.657 6.283 0.384 1.00 0.00 C ATOM 253 C GLU A 15 -8.169 7.719 0.264 1.00 0.00 C ATOM 254 O GLU A 15 -9.270 7.959 -0.191 1.00 0.00 O ATOM 255 CB GLU A 15 -7.619 5.877 1.859 1.00 0.00 C ATOM 256 CG GLU A 15 -9.010 5.421 2.300 1.00 0.00 C ATOM 257 CD GLU A 15 -9.398 4.154 1.535 1.00 0.00 C ATOM 258 OE1 GLU A 15 -9.021 3.080 1.977 1.00 0.00 O ATOM 259 OE2 GLU A 15 -10.066 4.278 0.521 1.00 0.00 O ATOM 0 H GLU A 15 -5.551 5.946 0.473 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.323 5.614 -0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.898 5.073 2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.290 6.718 2.470 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.018 5.228 3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.739 6.209 2.113 1.00 0.00 H new ATOM 266 N ALA A 16 -7.381 8.677 0.669 1.00 0.00 N ATOM 267 CA ALA A 16 -7.826 10.096 0.579 1.00 0.00 C ATOM 268 C ALA A 16 -7.958 10.500 -0.891 1.00 0.00 C ATOM 269 O ALA A 16 -8.458 11.560 -1.210 1.00 0.00 O ATOM 270 CB ALA A 16 -6.797 10.998 1.265 1.00 0.00 C ATOM 0 H ALA A 16 -6.448 8.538 1.058 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.792 10.204 1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -7.122 12.036 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.704 10.712 2.313 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.831 10.888 0.772 1.00 0.00 H new ATOM 276 N ARG A 17 -7.513 9.665 -1.790 1.00 0.00 N ATOM 277 CA ARG A 17 -7.615 10.004 -3.237 1.00 0.00 C ATOM 278 C ARG A 17 -8.745 9.195 -3.875 1.00 0.00 C ATOM 279 O ARG A 17 -8.672 8.809 -5.025 1.00 0.00 O ATOM 280 CB ARG A 17 -6.295 9.669 -3.935 1.00 0.00 C ATOM 281 CG ARG A 17 -5.240 10.709 -3.558 1.00 0.00 C ATOM 282 CD ARG A 17 -4.306 10.943 -4.747 1.00 0.00 C ATOM 283 NE ARG A 17 -4.827 12.070 -5.572 1.00 0.00 N ATOM 284 CZ ARG A 17 -4.920 11.943 -6.867 1.00 0.00 C ATOM 285 NH1 ARG A 17 -4.045 11.226 -7.518 1.00 0.00 N ATOM 286 NH2 ARG A 17 -5.891 12.530 -7.512 1.00 0.00 N ATOM 0 H ARG A 17 -7.083 8.763 -1.585 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.825 11.068 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.960 8.674 -3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.436 9.654 -5.016 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.722 11.644 -3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.669 10.367 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.300 11.171 -4.394 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.235 10.038 -5.351 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.111 12.941 -5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.288 10.764 -7.014 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.119 11.127 -8.531 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.577 13.088 -7.004 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.964 12.431 -8.525 1.00 0.00 H new ATOM 300 N GLY A 18 -9.791 8.933 -3.141 1.00 0.00 N ATOM 301 CA GLY A 18 -10.921 8.148 -3.712 1.00 0.00 C ATOM 302 C GLY A 18 -11.699 7.469 -2.584 1.00 0.00 C ATOM 303 O GLY A 18 -11.130 7.005 -1.616 1.00 0.00 O ATOM 0 H GLY A 18 -9.912 9.228 -2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.582 8.804 -4.279 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.542 7.399 -4.407 1.00 0.00 H new ATOM 307 N THR A 19 -12.997 7.404 -2.704 1.00 0.00 N ATOM 308 CA THR A 19 -13.814 6.753 -1.642 1.00 0.00 C ATOM 309 C THR A 19 -14.469 5.490 -2.206 1.00 0.00 C ATOM 310 O THR A 19 -15.292 4.866 -1.566 1.00 0.00 O ATOM 311 CB THR A 19 -14.897 7.724 -1.166 1.00 0.00 C ATOM 312 OG1 THR A 19 -15.864 7.891 -2.193 1.00 0.00 O ATOM 313 CG2 THR A 19 -14.261 9.076 -0.837 1.00 0.00 C ATOM 0 H THR A 19 -13.527 7.774 -3.493 1.00 0.00 H new ATOM 0 HA THR A 19 -13.174 6.484 -0.802 1.00 0.00 H new ATOM 0 HB THR A 19 -15.379 7.324 -0.274 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.560 8.511 -1.890 1.00 0.00 H new ATOM 0 HG21 THR A 19 -15.032 9.768 -0.498 1.00 0.00 H new ATOM 0 HG22 THR A 19 -13.518 8.947 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.779 9.478 -1.728 1.00 0.00 H new ATOM 321 N ASP A 20 -14.107 5.108 -3.399 1.00 0.00 N ATOM 322 CA ASP A 20 -14.703 3.886 -4.006 1.00 0.00 C ATOM 323 C ASP A 20 -13.591 2.881 -4.314 1.00 0.00 C ATOM 324 O ASP A 20 -13.422 2.454 -5.439 1.00 0.00 O ATOM 325 CB ASP A 20 -15.426 4.261 -5.301 1.00 0.00 C ATOM 326 CG ASP A 20 -16.849 3.701 -5.272 1.00 0.00 C ATOM 327 OD1 ASP A 20 -16.988 2.489 -5.283 1.00 0.00 O ATOM 328 OD2 ASP A 20 -17.776 4.493 -5.237 1.00 0.00 O ATOM 0 H ASP A 20 -13.422 5.591 -3.981 1.00 0.00 H new ATOM 0 HA ASP A 20 -15.414 3.441 -3.310 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -15.453 5.345 -5.414 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -14.885 3.864 -6.160 1.00 0.00 H new ATOM 333 N SER A 21 -12.830 2.502 -3.324 1.00 0.00 N ATOM 334 CA SER A 21 -11.730 1.530 -3.562 1.00 0.00 C ATOM 335 C SER A 21 -11.037 1.206 -2.237 1.00 0.00 C ATOM 336 O SER A 21 -9.856 0.924 -2.197 1.00 0.00 O ATOM 337 CB SER A 21 -10.716 2.136 -4.532 1.00 0.00 C ATOM 338 OG SER A 21 -9.600 1.265 -4.651 1.00 0.00 O ATOM 0 H SER A 21 -12.924 2.825 -2.361 1.00 0.00 H new ATOM 0 HA SER A 21 -12.141 0.615 -3.989 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.177 2.291 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.392 3.113 -4.174 1.00 0.00 H new ATOM 0 HG SER A 21 -9.202 1.121 -3.767 1.00 0.00 H new ATOM 344 N ASN A 22 -11.760 1.242 -1.151 1.00 0.00 N ATOM 345 CA ASN A 22 -11.136 0.934 0.167 1.00 0.00 C ATOM 346 C ASN A 22 -11.291 -0.553 0.473 1.00 0.00 C ATOM 347 O ASN A 22 -11.095 -0.998 1.585 1.00 0.00 O ATOM 348 CB ASN A 22 -11.820 1.751 1.259 1.00 0.00 C ATOM 349 CG ASN A 22 -13.222 1.195 1.515 1.00 0.00 C ATOM 350 OD1 ASN A 22 -13.375 0.048 1.885 1.00 0.00 O ATOM 351 ND2 ASN A 22 -14.260 1.965 1.331 1.00 0.00 N ATOM 0 H ASN A 22 -12.753 1.471 -1.119 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.077 1.188 0.132 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.231 1.716 2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.882 2.797 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -15.199 1.604 1.498 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.132 2.928 1.020 1.00 0.00 H new ATOM 358 N ALA A 23 -11.641 -1.316 -0.513 1.00 0.00 N ATOM 359 CA ALA A 23 -11.815 -2.778 -0.307 1.00 0.00 C ATOM 360 C ALA A 23 -10.708 -3.532 -1.047 1.00 0.00 C ATOM 361 O ALA A 23 -10.335 -4.629 -0.679 1.00 0.00 O ATOM 362 CB ALA A 23 -13.179 -3.211 -0.848 1.00 0.00 C ATOM 0 H ALA A 23 -11.817 -0.990 -1.464 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.759 -3.005 0.758 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.307 -4.283 -0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.967 -2.674 -0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.236 -2.985 -1.913 1.00 0.00 H new ATOM 368 N GLU A 24 -10.182 -2.953 -2.091 1.00 0.00 N ATOM 369 CA GLU A 24 -9.105 -3.629 -2.858 1.00 0.00 C ATOM 370 C GLU A 24 -7.746 -3.299 -2.238 1.00 0.00 C ATOM 371 O GLU A 24 -6.709 -3.557 -2.817 1.00 0.00 O ATOM 372 CB GLU A 24 -9.138 -3.146 -4.310 1.00 0.00 C ATOM 373 CG GLU A 24 -10.299 -3.817 -5.045 1.00 0.00 C ATOM 374 CD GLU A 24 -9.899 -5.239 -5.442 1.00 0.00 C ATOM 375 OE1 GLU A 24 -9.135 -5.377 -6.383 1.00 0.00 O ATOM 376 OE2 GLU A 24 -10.361 -6.165 -4.797 1.00 0.00 O ATOM 0 H GLU A 24 -10.455 -2.036 -2.445 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.260 -4.708 -2.829 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.252 -2.062 -4.341 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.196 -3.382 -4.804 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.182 -3.841 -4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -10.563 -3.241 -5.932 1.00 0.00 H new ATOM 383 N LEU A 25 -7.739 -2.729 -1.063 1.00 0.00 N ATOM 384 CA LEU A 25 -6.445 -2.383 -0.411 1.00 0.00 C ATOM 385 C LEU A 25 -5.661 -3.665 -0.121 1.00 0.00 C ATOM 386 O LEU A 25 -4.464 -3.639 0.086 1.00 0.00 O ATOM 387 CB LEU A 25 -6.714 -1.643 0.902 1.00 0.00 C ATOM 388 CG LEU A 25 -7.070 -0.184 0.606 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.121 -0.128 -0.504 1.00 0.00 C ATOM 390 CD2 LEU A 25 -7.632 0.469 1.871 1.00 0.00 C ATOM 0 H LEU A 25 -8.573 -2.489 -0.528 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.865 -1.743 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.529 -2.124 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.835 -1.690 1.544 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.175 0.350 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.374 0.911 -0.714 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.723 -0.594 -1.406 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.016 -0.662 -0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.886 1.508 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.526 -0.066 2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.884 0.431 2.663 1.00 0.00 H new ATOM 402 N ARG A 26 -6.325 -4.787 -0.105 1.00 0.00 N ATOM 403 CA ARG A 26 -5.617 -6.067 0.170 1.00 0.00 C ATOM 404 C ARG A 26 -4.862 -6.512 -1.083 1.00 0.00 C ATOM 405 O ARG A 26 -3.867 -7.206 -1.007 1.00 0.00 O ATOM 406 CB ARG A 26 -6.636 -7.141 0.559 1.00 0.00 C ATOM 407 CG ARG A 26 -6.950 -7.032 2.052 1.00 0.00 C ATOM 408 CD ARG A 26 -8.052 -5.993 2.267 1.00 0.00 C ATOM 409 NE ARG A 26 -7.595 -4.987 3.265 1.00 0.00 N ATOM 410 CZ ARG A 26 -8.425 -4.083 3.707 1.00 0.00 C ATOM 411 NH1 ARG A 26 -9.651 -4.413 4.005 1.00 0.00 N ATOM 412 NH2 ARG A 26 -8.028 -2.849 3.850 1.00 0.00 N ATOM 0 H ARG A 26 -7.328 -4.872 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.911 -5.922 0.988 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.548 -7.020 -0.025 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.241 -8.131 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.268 -8.000 2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.054 -6.747 2.603 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.294 -5.502 1.324 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.963 -6.480 2.616 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.633 -5.005 3.603 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.961 -5.378 3.892 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.300 -3.706 4.351 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.069 -2.591 3.616 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.676 -2.141 4.196 1.00 0.00 H new ATOM 426 N ALA A 27 -5.327 -6.118 -2.237 1.00 0.00 N ATOM 427 CA ALA A 27 -4.637 -6.520 -3.492 1.00 0.00 C ATOM 428 C ALA A 27 -3.227 -5.928 -3.511 1.00 0.00 C ATOM 429 O ALA A 27 -2.252 -6.631 -3.687 1.00 0.00 O ATOM 430 CB ALA A 27 -5.425 -6.003 -4.696 1.00 0.00 C ATOM 0 H ALA A 27 -6.155 -5.535 -2.363 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.574 -7.607 -3.540 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.919 -6.298 -5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.429 -6.426 -4.683 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.489 -4.916 -4.649 1.00 0.00 H new ATOM 436 N MET A 28 -3.110 -4.642 -3.328 1.00 0.00 N ATOM 437 CA MET A 28 -1.760 -4.010 -3.335 1.00 0.00 C ATOM 438 C MET A 28 -0.974 -4.478 -2.109 1.00 0.00 C ATOM 439 O MET A 28 0.232 -4.345 -2.043 1.00 0.00 O ATOM 440 CB MET A 28 -1.910 -2.489 -3.295 1.00 0.00 C ATOM 441 CG MET A 28 -2.730 -2.089 -2.067 1.00 0.00 C ATOM 442 SD MET A 28 -3.646 -0.569 -2.420 1.00 0.00 S ATOM 443 CE MET A 28 -3.500 0.169 -0.774 1.00 0.00 C ATOM 0 H MET A 28 -3.889 -4.002 -3.174 1.00 0.00 H new ATOM 0 HA MET A 28 -1.227 -4.298 -4.241 1.00 0.00 H new ATOM 0 HB2 MET A 28 -0.928 -2.017 -3.259 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.400 -2.137 -4.203 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.421 -2.889 -1.802 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.072 -1.939 -1.211 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.362 0.809 -0.584 1.00 0.00 H new ATOM 0 HE2 MET A 28 -3.462 -0.620 -0.023 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.588 0.764 -0.721 1.00 0.00 H new ATOM 453 N GLU A 29 -1.650 -5.021 -1.136 1.00 0.00 N ATOM 454 CA GLU A 29 -0.947 -5.495 0.090 1.00 0.00 C ATOM 455 C GLU A 29 -0.011 -6.655 -0.263 1.00 0.00 C ATOM 456 O GLU A 29 1.102 -6.732 0.217 1.00 0.00 O ATOM 457 CB GLU A 29 -1.978 -5.967 1.119 1.00 0.00 C ATOM 458 CG GLU A 29 -1.479 -5.640 2.528 1.00 0.00 C ATOM 459 CD GLU A 29 -1.294 -6.937 3.317 1.00 0.00 C ATOM 460 OE1 GLU A 29 -0.988 -7.945 2.701 1.00 0.00 O ATOM 461 OE2 GLU A 29 -1.462 -6.901 4.525 1.00 0.00 O ATOM 0 H GLU A 29 -2.661 -5.158 -1.136 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.362 -4.676 0.507 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.936 -5.480 0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.142 -7.040 1.020 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.536 -5.097 2.474 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.192 -4.991 3.036 1.00 0.00 H new ATOM 468 N ALA A 30 -0.452 -7.559 -1.094 1.00 0.00 N ATOM 469 CA ALA A 30 0.412 -8.710 -1.469 1.00 0.00 C ATOM 470 C ALA A 30 1.686 -8.201 -2.149 1.00 0.00 C ATOM 471 O ALA A 30 2.777 -8.345 -1.634 1.00 0.00 O ATOM 472 CB ALA A 30 -0.353 -9.617 -2.431 1.00 0.00 C ATOM 0 H ALA A 30 -1.374 -7.549 -1.529 1.00 0.00 H new ATOM 0 HA ALA A 30 0.684 -9.269 -0.573 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.275 -10.463 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.258 -9.981 -1.945 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.622 -9.054 -3.325 1.00 0.00 H new ATOM 478 N LYS A 31 1.555 -7.610 -3.304 1.00 0.00 N ATOM 479 CA LYS A 31 2.756 -7.096 -4.021 1.00 0.00 C ATOM 480 C LYS A 31 3.553 -6.172 -3.097 1.00 0.00 C ATOM 481 O LYS A 31 4.746 -6.003 -3.253 1.00 0.00 O ATOM 482 CB LYS A 31 2.314 -6.316 -5.261 1.00 0.00 C ATOM 483 CG LYS A 31 1.720 -7.281 -6.288 1.00 0.00 C ATOM 484 CD LYS A 31 0.656 -6.554 -7.114 1.00 0.00 C ATOM 485 CE LYS A 31 -0.662 -7.329 -7.045 1.00 0.00 C ATOM 486 NZ LYS A 31 -0.982 -7.885 -8.390 1.00 0.00 N ATOM 0 H LYS A 31 0.667 -7.460 -3.783 1.00 0.00 H new ATOM 0 HA LYS A 31 3.383 -7.936 -4.321 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.576 -5.563 -4.985 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.164 -5.787 -5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.505 -7.663 -6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.279 -8.141 -5.783 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.515 -5.542 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.983 -6.464 -8.150 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.584 -8.135 -6.315 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.465 -6.673 -6.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.878 -8.412 -8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.073 -7.107 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.219 -8.525 -8.692 1.00 0.00 H new ATOM 500 N LEU A 32 2.905 -5.570 -2.139 1.00 0.00 N ATOM 501 CA LEU A 32 3.626 -4.654 -1.211 1.00 0.00 C ATOM 502 C LEU A 32 4.831 -5.378 -0.606 1.00 0.00 C ATOM 503 O LEU A 32 5.967 -5.071 -0.906 1.00 0.00 O ATOM 504 CB LEU A 32 2.681 -4.212 -0.091 1.00 0.00 C ATOM 505 CG LEU A 32 3.350 -3.114 0.737 1.00 0.00 C ATOM 506 CD1 LEU A 32 3.317 -1.795 -0.037 1.00 0.00 C ATOM 507 CD2 LEU A 32 2.600 -2.946 2.060 1.00 0.00 C ATOM 0 H LEU A 32 1.906 -5.673 -1.958 1.00 0.00 H new ATOM 0 HA LEU A 32 3.970 -3.779 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.746 -3.845 -0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.432 -5.061 0.545 1.00 0.00 H new ATOM 0 HG LEU A 32 4.385 -3.391 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.794 -1.014 0.555 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.851 -1.913 -0.980 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.282 -1.517 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.076 -2.164 2.651 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.565 -2.670 1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.624 -3.885 2.614 1.00 0.00 H new ATOM 519 N LYS A 33 4.593 -6.335 0.249 1.00 0.00 N ATOM 520 CA LYS A 33 5.724 -7.074 0.878 1.00 0.00 C ATOM 521 C LYS A 33 6.555 -7.774 -0.202 1.00 0.00 C ATOM 522 O LYS A 33 7.645 -8.247 0.052 1.00 0.00 O ATOM 523 CB LYS A 33 5.173 -8.119 1.850 1.00 0.00 C ATOM 524 CG LYS A 33 4.080 -8.935 1.157 1.00 0.00 C ATOM 525 CD LYS A 33 4.218 -10.408 1.548 1.00 0.00 C ATOM 526 CE LYS A 33 3.136 -11.228 0.842 1.00 0.00 C ATOM 527 NZ LYS A 33 2.288 -11.912 1.859 1.00 0.00 N ATOM 0 H LYS A 33 3.663 -6.637 0.539 1.00 0.00 H new ATOM 0 HA LYS A 33 6.356 -6.368 1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.975 -8.777 2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.769 -7.630 2.736 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.096 -8.562 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.160 -8.826 0.075 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.206 -10.777 1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.126 -10.518 2.628 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.522 -10.579 0.218 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.595 -11.964 0.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.552 -12.469 1.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.879 -12.543 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.839 -11.201 2.472 1.00 0.00 H new ATOM 541 N ALA A 34 6.048 -7.851 -1.403 1.00 0.00 N ATOM 542 CA ALA A 34 6.809 -8.528 -2.491 1.00 0.00 C ATOM 543 C ALA A 34 7.880 -7.583 -3.043 1.00 0.00 C ATOM 544 O ALA A 34 8.918 -8.012 -3.508 1.00 0.00 O ATOM 545 CB ALA A 34 5.849 -8.920 -3.616 1.00 0.00 C ATOM 0 H ALA A 34 5.140 -7.475 -1.677 1.00 0.00 H new ATOM 0 HA ALA A 34 7.289 -9.421 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 34 6.405 -9.415 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.090 -9.599 -3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.367 -8.026 -4.012 1.00 0.00 H new ATOM 551 N GLU A 35 7.639 -6.302 -3.003 1.00 0.00 N ATOM 552 CA GLU A 35 8.645 -5.340 -3.533 1.00 0.00 C ATOM 553 C GLU A 35 9.623 -4.947 -2.423 1.00 0.00 C ATOM 554 O GLU A 35 10.769 -4.632 -2.676 1.00 0.00 O ATOM 555 CB GLU A 35 7.934 -4.089 -4.049 1.00 0.00 C ATOM 556 CG GLU A 35 8.889 -3.289 -4.936 1.00 0.00 C ATOM 557 CD GLU A 35 8.171 -2.049 -5.472 1.00 0.00 C ATOM 558 OE1 GLU A 35 7.618 -1.315 -4.670 1.00 0.00 O ATOM 559 OE2 GLU A 35 8.187 -1.854 -6.677 1.00 0.00 O ATOM 0 H GLU A 35 6.790 -5.880 -2.627 1.00 0.00 H new ATOM 0 HA GLU A 35 9.195 -5.811 -4.348 1.00 0.00 H new ATOM 0 HB2 GLU A 35 7.045 -4.370 -4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 35 7.599 -3.477 -3.212 1.00 0.00 H new ATOM 0 HG2 GLU A 35 9.770 -2.994 -4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 35 9.237 -3.907 -5.764 1.00 0.00 H new ATOM 566 N ILE A 36 9.182 -4.959 -1.196 1.00 0.00 N ATOM 567 CA ILE A 36 10.089 -4.581 -0.077 1.00 0.00 C ATOM 568 C ILE A 36 11.443 -5.270 -0.259 1.00 0.00 C ATOM 569 O ILE A 36 12.473 -4.744 0.111 1.00 0.00 O ATOM 570 CB ILE A 36 9.468 -5.014 1.251 1.00 0.00 C ATOM 571 CG1 ILE A 36 9.182 -6.517 1.217 1.00 0.00 C ATOM 572 CG2 ILE A 36 8.159 -4.252 1.472 1.00 0.00 C ATOM 573 CD1 ILE A 36 10.169 -7.247 2.130 1.00 0.00 C ATOM 0 H ILE A 36 8.234 -5.214 -0.920 1.00 0.00 H new ATOM 0 HA ILE A 36 10.232 -3.500 -0.075 1.00 0.00 H new ATOM 0 HB ILE A 36 10.160 -4.795 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.159 -6.710 1.541 1.00 0.00 H new ATOM 0 HG13 ILE A 36 9.269 -6.891 0.197 1.00 0.00 H new ATOM 0 HG21 ILE A 36 7.714 -4.559 2.419 1.00 0.00 H new ATOM 0 HG22 ILE A 36 8.361 -3.181 1.497 1.00 0.00 H new ATOM 0 HG23 ILE A 36 7.468 -4.472 0.658 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.964 -8.317 2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 36 11.187 -7.064 1.786 1.00 0.00 H new ATOM 0 HD13 ILE A 36 10.060 -6.880 3.151 1.00 0.00 H new ATOM 585 N GLN A 37 11.449 -6.444 -0.827 1.00 0.00 N ATOM 586 CA GLN A 37 12.734 -7.166 -1.033 1.00 0.00 C ATOM 587 C GLN A 37 13.640 -6.348 -1.956 1.00 0.00 C ATOM 588 O GLN A 37 14.728 -5.956 -1.585 1.00 0.00 O ATOM 589 CB GLN A 37 12.457 -8.530 -1.668 1.00 0.00 C ATOM 590 CG GLN A 37 12.029 -9.521 -0.584 1.00 0.00 C ATOM 591 CD GLN A 37 13.269 -10.066 0.128 1.00 0.00 C ATOM 592 OE1 GLN A 37 13.634 -9.594 1.186 1.00 0.00 O ATOM 593 NE2 GLN A 37 13.938 -11.048 -0.413 1.00 0.00 N ATOM 0 H GLN A 37 10.618 -6.935 -1.158 1.00 0.00 H new ATOM 0 HA GLN A 37 13.228 -7.306 -0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 37 11.675 -8.440 -2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.350 -8.894 -2.176 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.371 -9.030 0.133 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.462 -10.340 -1.028 1.00 0.00 H new ATOM 0 HE21 GLN A 37 13.632 -11.445 -1.301 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.766 -11.418 0.053 1.00 0.00 H new ATOM 602 N LYS A 38 13.199 -6.088 -3.157 1.00 0.00 N ATOM 603 CA LYS A 38 14.034 -5.298 -4.104 1.00 0.00 C ATOM 604 C LYS A 38 14.339 -3.926 -3.497 1.00 0.00 C ATOM 605 O LYS A 38 15.309 -3.292 -3.861 1.00 0.00 O ATOM 606 CB LYS A 38 13.277 -5.116 -5.420 1.00 0.00 C ATOM 607 CG LYS A 38 13.648 -6.245 -6.383 1.00 0.00 C ATOM 608 CD LYS A 38 12.821 -6.117 -7.664 1.00 0.00 C ATOM 609 CE LYS A 38 13.259 -4.869 -8.433 1.00 0.00 C ATOM 610 NZ LYS A 38 12.361 -3.731 -8.086 1.00 0.00 N ATOM 0 H LYS A 38 12.296 -6.389 -3.523 1.00 0.00 H new ATOM 0 HA LYS A 38 14.968 -5.827 -4.291 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.202 -5.118 -5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.523 -4.151 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.711 -6.202 -6.618 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.465 -7.212 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 38 12.952 -7.004 -8.284 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.761 -6.053 -7.420 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.291 -4.620 -8.186 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.225 -5.059 -9.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.801 -3.464 -8.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.722 -4.015 -7.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.933 -2.919 -7.779 1.00 0.00 H new HETATM 624 N NH2 A 39 13.517 -3.416 -2.621 1.00 0.00 N TER 627 NH2 A 39