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+ 124:sc= 0.682 (180deg=-0.88) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 GLN : amide:sc= -0.276 K(o=-0.28,f=-2.9!) USER MOD Single : A 19 THR OG1 : rot 111:sc= -1.01! USER MOD Single : A 21 SER OG : rot 42:sc= -0.05 USER MOD Single : A 22 ASN : amide:sc= -1.32 K(o=-1.3,f=-5.5!) USER MOD Single : A 28 MET CE :methyl -113:sc= -1.04 (180deg=-2.51!) USER MOD Single : A 31 LYS NZ :NH3+ -165:sc= -0.282 (180deg=-0.821) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.15 X(o=-0.15,f=-0.01) USER MOD Single : A 38 LYS NZ :NH3+ 163:sc= -0.0671 (180deg=-0.541) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 14.786 -1.866 1.689 1.00 0.00 C HETATM 2 O1 SIN A 0 15.838 -1.301 1.940 1.00 0.00 O HETATM 3 O2 SIN A 0 14.374 -2.064 0.558 1.00 0.00 O HETATM 4 C2 SIN A 0 13.877 -2.242 2.860 1.00 0.00 C HETATM 5 C3 SIN A 0 14.718 -2.405 4.127 1.00 0.00 C HETATM 6 C4 SIN A 0 13.904 -1.957 5.341 1.00 0.00 C HETATM 7 O3 SIN A 0 13.924 -2.586 6.380 1.00 0.00 O HETATM 0 H32 SIN A 0 15.022 -3.445 4.243 1.00 0.00 H new HETATM 0 H31 SIN A 0 15.630 -1.814 4.049 1.00 0.00 H new HETATM 0 H22 SIN A 0 13.121 -1.471 3.009 1.00 0.00 H new HETATM 0 H21 SIN A 0 13.348 -3.169 2.640 1.00 0.00 H new ATOM 12 N ASP A 1 13.269 -0.821 5.251 1.00 0.00 N ATOM 13 CA ASP A 1 12.013 -0.611 6.020 1.00 0.00 C ATOM 14 C ASP A 1 11.367 0.705 5.585 1.00 0.00 C ATOM 15 O ASP A 1 10.171 0.788 5.393 1.00 0.00 O ATOM 16 CB ASP A 1 12.332 -0.555 7.515 1.00 0.00 C ATOM 17 CG ASP A 1 13.532 0.366 7.746 1.00 0.00 C ATOM 18 OD1 ASP A 1 14.593 0.066 7.223 1.00 0.00 O ATOM 19 OD2 ASP A 1 13.370 1.355 8.441 1.00 0.00 O ATOM 0 H3 ASP A 1 14.063 -0.948 5.911 1.00 0.00 H new ATOM 0 HA ASP A 1 11.326 -1.435 5.828 1.00 0.00 H new ATOM 0 HB2 ASP A 1 11.467 -0.189 8.069 1.00 0.00 H new ATOM 0 HB3 ASP A 1 12.550 -1.555 7.889 1.00 0.00 H new ATOM 24 N TRP A 2 12.151 1.736 5.435 1.00 0.00 N ATOM 25 CA TRP A 2 11.587 3.045 5.018 1.00 0.00 C ATOM 26 C TRP A 2 10.828 2.886 3.703 1.00 0.00 C ATOM 27 O TRP A 2 9.918 3.635 3.407 1.00 0.00 O ATOM 28 CB TRP A 2 12.713 4.055 4.818 1.00 0.00 C ATOM 29 CG TRP A 2 13.540 3.631 3.654 1.00 0.00 C ATOM 30 CD1 TRP A 2 14.457 2.646 3.688 1.00 0.00 C ATOM 31 CD2 TRP A 2 13.538 4.147 2.292 1.00 0.00 C ATOM 32 NE1 TRP A 2 15.030 2.523 2.434 1.00 0.00 N ATOM 33 CE2 TRP A 2 14.495 3.428 1.539 1.00 0.00 C ATOM 34 CE3 TRP A 2 12.808 5.160 1.645 1.00 0.00 C ATOM 35 CZ2 TRP A 2 14.719 3.708 0.188 1.00 0.00 C ATOM 36 CZ3 TRP A 2 13.030 5.443 0.288 1.00 0.00 C ATOM 37 CH2 TRP A 2 13.984 4.718 -0.438 1.00 0.00 C ATOM 0 H TRP A 2 13.160 1.726 5.584 1.00 0.00 H new ATOM 0 HA TRP A 2 10.909 3.398 5.795 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.301 5.049 4.646 1.00 0.00 H new ATOM 0 HB3 TRP A 2 13.329 4.116 5.716 1.00 0.00 H new ATOM 0 HD1 TRP A 2 14.705 2.049 4.553 1.00 0.00 H new ATOM 0 HE1 TRP A 2 15.757 1.847 2.200 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.071 5.725 2.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 15.455 3.147 -0.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.463 6.223 -0.198 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.151 4.940 -1.482 1.00 0.00 H new ATOM 48 N LEU A 3 11.199 1.925 2.901 1.00 0.00 N ATOM 49 CA LEU A 3 10.498 1.740 1.604 1.00 0.00 C ATOM 50 C LEU A 3 9.022 1.446 1.857 1.00 0.00 C ATOM 51 O LEU A 3 8.165 1.883 1.117 1.00 0.00 O ATOM 52 CB LEU A 3 11.133 0.591 0.824 1.00 0.00 C ATOM 53 CG LEU A 3 11.639 1.129 -0.513 1.00 0.00 C ATOM 54 CD1 LEU A 3 13.148 1.362 -0.433 1.00 0.00 C ATOM 55 CD2 LEU A 3 11.332 0.120 -1.620 1.00 0.00 C ATOM 0 H LEU A 3 11.953 1.265 3.089 1.00 0.00 H new ATOM 0 HA LEU A 3 10.587 2.654 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 3 11.956 0.157 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.405 -0.203 0.661 1.00 0.00 H new ATOM 0 HG LEU A 3 11.140 2.072 -0.736 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.508 1.746 -1.388 1.00 0.00 H new ATOM 0 HD12 LEU A 3 13.363 2.085 0.353 1.00 0.00 H new ATOM 0 HD13 LEU A 3 13.650 0.421 -0.208 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.693 0.505 -2.574 1.00 0.00 H new ATOM 0 HD22 LEU A 3 11.828 -0.825 -1.399 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.255 -0.040 -1.678 1.00 0.00 H new ATOM 67 N LYS A 4 8.705 0.725 2.899 1.00 0.00 N ATOM 68 CA LYS A 4 7.270 0.445 3.178 1.00 0.00 C ATOM 69 C LYS A 4 6.513 1.766 3.076 1.00 0.00 C ATOM 70 O LYS A 4 5.385 1.821 2.627 1.00 0.00 O ATOM 71 CB LYS A 4 7.114 -0.140 4.586 1.00 0.00 C ATOM 72 CG LYS A 4 7.333 0.959 5.629 1.00 0.00 C ATOM 73 CD LYS A 4 7.737 0.328 6.963 1.00 0.00 C ATOM 74 CE LYS A 4 6.961 0.995 8.101 1.00 0.00 C ATOM 75 NZ LYS A 4 7.631 2.270 8.483 1.00 0.00 N ATOM 0 H LYS A 4 9.369 0.323 3.561 1.00 0.00 H new ATOM 0 HA LYS A 4 6.876 -0.278 2.464 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.120 -0.572 4.702 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.832 -0.946 4.737 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.109 1.646 5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.421 1.543 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.532 -0.742 6.948 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.809 0.445 7.123 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.935 1.191 7.789 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.911 0.327 8.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.102 2.722 9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.602 2.071 8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.657 2.908 7.662 1.00 0.00 H new ATOM 89 N ALA A 5 7.147 2.837 3.467 1.00 0.00 N ATOM 90 CA ALA A 5 6.496 4.169 3.373 1.00 0.00 C ATOM 91 C ALA A 5 6.522 4.612 1.909 1.00 0.00 C ATOM 92 O ALA A 5 5.573 5.172 1.400 1.00 0.00 O ATOM 93 CB ALA A 5 7.267 5.176 4.230 1.00 0.00 C ATOM 0 H ALA A 5 8.093 2.844 3.849 1.00 0.00 H new ATOM 0 HA ALA A 5 5.468 4.115 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.789 6.153 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.268 4.845 5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.294 5.248 3.872 1.00 0.00 H new ATOM 99 N ARG A 6 7.605 4.351 1.227 1.00 0.00 N ATOM 100 CA ARG A 6 7.704 4.737 -0.210 1.00 0.00 C ATOM 101 C ARG A 6 6.496 4.184 -0.969 1.00 0.00 C ATOM 102 O ARG A 6 5.996 4.795 -1.893 1.00 0.00 O ATOM 103 CB ARG A 6 8.979 4.136 -0.811 1.00 0.00 C ATOM 104 CG ARG A 6 10.176 5.046 -0.528 1.00 0.00 C ATOM 105 CD ARG A 6 10.336 6.053 -1.669 1.00 0.00 C ATOM 106 NE ARG A 6 9.114 6.900 -1.762 1.00 0.00 N ATOM 107 CZ ARG A 6 9.097 8.086 -1.215 1.00 0.00 C ATOM 108 NH1 ARG A 6 9.260 8.213 0.073 1.00 0.00 N ATOM 109 NH2 ARG A 6 8.916 9.144 -1.957 1.00 0.00 N ATOM 0 H ARG A 6 8.429 3.885 1.606 1.00 0.00 H new ATOM 0 HA ARG A 6 7.730 5.824 -0.291 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.157 3.147 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.857 4.007 -1.886 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.031 5.571 0.416 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.083 4.450 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.212 6.678 -1.496 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.500 5.528 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 6 8.290 6.554 -2.253 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.401 7.386 0.653 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.247 9.139 0.500 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.788 9.045 -2.964 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.903 10.070 -1.530 1.00 0.00 H new ATOM 123 N VAL A 7 6.034 3.021 -0.596 1.00 0.00 N ATOM 124 CA VAL A 7 4.879 2.413 -1.297 1.00 0.00 C ATOM 125 C VAL A 7 3.571 2.867 -0.644 1.00 0.00 C ATOM 126 O VAL A 7 2.528 2.880 -1.266 1.00 0.00 O ATOM 127 CB VAL A 7 4.994 0.892 -1.209 1.00 0.00 C ATOM 128 CG1 VAL A 7 4.204 0.250 -2.349 1.00 0.00 C ATOM 129 CG2 VAL A 7 6.466 0.487 -1.319 1.00 0.00 C ATOM 0 H VAL A 7 6.414 2.466 0.171 1.00 0.00 H new ATOM 0 HA VAL A 7 4.879 2.728 -2.341 1.00 0.00 H new ATOM 0 HB VAL A 7 4.591 0.553 -0.255 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.288 -0.835 -2.284 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.156 0.538 -2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.605 0.588 -3.305 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.551 -0.598 -1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.867 0.828 -2.274 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.030 0.942 -0.505 1.00 0.00 H new ATOM 139 N GLU A 8 3.615 3.232 0.607 1.00 0.00 N ATOM 140 CA GLU A 8 2.371 3.676 1.298 1.00 0.00 C ATOM 141 C GLU A 8 1.910 5.020 0.727 1.00 0.00 C ATOM 142 O GLU A 8 0.729 5.282 0.610 1.00 0.00 O ATOM 143 CB GLU A 8 2.649 3.828 2.794 1.00 0.00 C ATOM 144 CG GLU A 8 1.469 3.269 3.592 1.00 0.00 C ATOM 145 CD GLU A 8 1.556 1.742 3.635 1.00 0.00 C ATOM 146 OE1 GLU A 8 1.008 1.112 2.746 1.00 0.00 O ATOM 147 OE2 GLU A 8 2.169 1.229 4.557 1.00 0.00 O ATOM 0 H GLU A 8 4.458 3.242 1.181 1.00 0.00 H new ATOM 0 HA GLU A 8 1.589 2.933 1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.565 3.300 3.060 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.804 4.878 3.041 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.478 3.672 4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.529 3.577 3.134 1.00 0.00 H new ATOM 154 N GLN A 9 2.829 5.875 0.375 1.00 0.00 N ATOM 155 CA GLN A 9 2.443 7.200 -0.182 1.00 0.00 C ATOM 156 C GLN A 9 1.742 7.008 -1.528 1.00 0.00 C ATOM 157 O GLN A 9 0.668 7.526 -1.760 1.00 0.00 O ATOM 158 CB GLN A 9 3.696 8.056 -0.376 1.00 0.00 C ATOM 159 CG GLN A 9 3.808 9.068 0.766 1.00 0.00 C ATOM 160 CD GLN A 9 5.016 9.976 0.528 1.00 0.00 C ATOM 161 OE1 GLN A 9 5.734 9.811 -0.438 1.00 0.00 O ATOM 162 NE2 GLN A 9 5.274 10.935 1.375 1.00 0.00 N ATOM 0 H GLN A 9 3.833 5.712 0.449 1.00 0.00 H new ATOM 0 HA GLN A 9 1.765 7.699 0.510 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.582 7.421 -0.401 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.649 8.576 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.898 9.665 0.828 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.913 8.548 1.718 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.672 11.074 2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.078 11.545 1.225 1.00 0.00 H new ATOM 171 N GLU A 10 2.344 6.270 -2.420 1.00 0.00 N ATOM 172 CA GLU A 10 1.718 6.048 -3.753 1.00 0.00 C ATOM 173 C GLU A 10 0.367 5.351 -3.578 1.00 0.00 C ATOM 174 O GLU A 10 -0.614 5.713 -4.197 1.00 0.00 O ATOM 175 CB GLU A 10 2.636 5.172 -4.609 1.00 0.00 C ATOM 176 CG GLU A 10 4.047 5.766 -4.623 1.00 0.00 C ATOM 177 CD GLU A 10 4.956 4.903 -5.499 1.00 0.00 C ATOM 178 OE1 GLU A 10 5.177 3.758 -5.141 1.00 0.00 O ATOM 179 OE2 GLU A 10 5.416 5.403 -6.513 1.00 0.00 O ATOM 0 H GLU A 10 3.244 5.811 -2.282 1.00 0.00 H new ATOM 0 HA GLU A 10 1.568 7.009 -4.245 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.662 4.157 -4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.248 5.106 -5.626 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.019 6.787 -5.004 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.442 5.815 -3.608 1.00 0.00 H new ATOM 186 N LEU A 11 0.309 4.348 -2.745 1.00 0.00 N ATOM 187 CA LEU A 11 -0.973 3.624 -2.536 1.00 0.00 C ATOM 188 C LEU A 11 -1.945 4.504 -1.746 1.00 0.00 C ATOM 189 O LEU A 11 -3.125 4.225 -1.667 1.00 0.00 O ATOM 190 CB LEU A 11 -0.706 2.334 -1.758 1.00 0.00 C ATOM 191 CG LEU A 11 0.113 1.376 -2.625 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.691 0.264 -1.750 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.791 0.762 -3.696 1.00 0.00 C ATOM 0 H LEU A 11 1.097 3.999 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.413 3.385 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.169 2.557 -0.836 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.649 1.867 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 11 0.926 1.922 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.275 -0.419 -2.368 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.333 0.700 -0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.122 -0.283 -1.273 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.209 0.079 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.603 0.215 -3.217 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.205 1.554 -4.320 1.00 0.00 H new ATOM 205 N GLN A 12 -1.460 5.563 -1.158 1.00 0.00 N ATOM 206 CA GLN A 12 -2.359 6.456 -0.372 1.00 0.00 C ATOM 207 C GLN A 12 -3.333 7.166 -1.315 1.00 0.00 C ATOM 208 O GLN A 12 -4.496 7.338 -1.008 1.00 0.00 O ATOM 209 CB GLN A 12 -1.521 7.498 0.371 1.00 0.00 C ATOM 210 CG GLN A 12 -2.339 8.085 1.522 1.00 0.00 C ATOM 211 CD GLN A 12 -2.246 9.612 1.489 1.00 0.00 C ATOM 212 OE1 GLN A 12 -1.399 10.166 0.816 1.00 0.00 O ATOM 213 NE2 GLN A 12 -3.087 10.322 2.191 1.00 0.00 N ATOM 0 H GLN A 12 -0.481 5.849 -1.187 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.921 5.859 0.346 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.609 7.040 0.755 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.216 8.290 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.380 7.772 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.968 7.708 2.475 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.798 9.858 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.033 11.340 2.174 1.00 0.00 H new ATOM 222 N ALA A 13 -2.865 7.584 -2.459 1.00 0.00 N ATOM 223 CA ALA A 13 -3.759 8.287 -3.419 1.00 0.00 C ATOM 224 C ALA A 13 -4.894 7.355 -3.848 1.00 0.00 C ATOM 225 O ALA A 13 -5.999 7.788 -4.108 1.00 0.00 O ATOM 226 CB ALA A 13 -2.946 8.701 -4.645 1.00 0.00 C ATOM 0 H ALA A 13 -1.900 7.468 -2.770 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.185 9.170 -2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.594 9.217 -5.354 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.140 9.367 -4.339 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.524 7.814 -5.118 1.00 0.00 H new ATOM 232 N LEU A 14 -4.633 6.079 -3.928 1.00 0.00 N ATOM 233 CA LEU A 14 -5.699 5.124 -4.344 1.00 0.00 C ATOM 234 C LEU A 14 -6.799 5.084 -3.281 1.00 0.00 C ATOM 235 O LEU A 14 -7.973 5.147 -3.587 1.00 0.00 O ATOM 236 CB LEU A 14 -5.099 3.726 -4.503 1.00 0.00 C ATOM 237 CG LEU A 14 -4.602 3.543 -5.938 1.00 0.00 C ATOM 238 CD1 LEU A 14 -3.427 4.489 -6.195 1.00 0.00 C ATOM 239 CD2 LEU A 14 -4.142 2.097 -6.137 1.00 0.00 C ATOM 0 H LEU A 14 -3.728 5.656 -3.723 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.123 5.451 -5.293 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.276 3.590 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.847 2.969 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.410 3.768 -6.634 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.072 4.359 -7.217 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.752 5.520 -6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.619 4.263 -5.499 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.788 1.965 -7.159 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.333 1.873 -5.441 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.977 1.421 -5.953 1.00 0.00 H new ATOM 251 N GLU A 15 -6.429 4.977 -2.035 1.00 0.00 N ATOM 252 CA GLU A 15 -7.453 4.930 -0.953 1.00 0.00 C ATOM 253 C GLU A 15 -8.379 6.143 -1.072 1.00 0.00 C ATOM 254 O GLU A 15 -9.574 6.045 -0.875 1.00 0.00 O ATOM 255 CB GLU A 15 -6.756 4.952 0.408 1.00 0.00 C ATOM 256 CG GLU A 15 -7.735 4.497 1.492 1.00 0.00 C ATOM 257 CD GLU A 15 -7.674 5.466 2.674 1.00 0.00 C ATOM 258 OE1 GLU A 15 -8.154 6.578 2.528 1.00 0.00 O ATOM 259 OE2 GLU A 15 -7.148 5.080 3.705 1.00 0.00 O ATOM 0 H GLU A 15 -5.461 4.920 -1.719 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.039 4.016 -1.047 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.885 4.297 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -6.396 5.957 0.627 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.748 4.460 1.090 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -7.486 3.488 1.822 1.00 0.00 H new ATOM 266 N ALA A 16 -7.837 7.285 -1.391 1.00 0.00 N ATOM 267 CA ALA A 16 -8.687 8.501 -1.521 1.00 0.00 C ATOM 268 C ALA A 16 -9.749 8.266 -2.597 1.00 0.00 C ATOM 269 O ALA A 16 -10.873 8.713 -2.482 1.00 0.00 O ATOM 270 CB ALA A 16 -7.815 9.693 -1.918 1.00 0.00 C ATOM 0 H ALA A 16 -6.843 7.429 -1.567 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.173 8.709 -0.568 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.437 10.583 -2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.057 9.860 -1.153 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.329 9.487 -2.871 1.00 0.00 H new ATOM 276 N ARG A 17 -9.401 7.568 -3.642 1.00 0.00 N ATOM 277 CA ARG A 17 -10.388 7.304 -4.726 1.00 0.00 C ATOM 278 C ARG A 17 -10.609 5.797 -4.862 1.00 0.00 C ATOM 279 O ARG A 17 -10.625 5.258 -5.951 1.00 0.00 O ATOM 280 CB ARG A 17 -9.852 7.859 -6.047 1.00 0.00 C ATOM 281 CG ARG A 17 -8.546 7.148 -6.407 1.00 0.00 C ATOM 282 CD ARG A 17 -7.664 8.088 -7.229 1.00 0.00 C ATOM 283 NE ARG A 17 -6.328 7.461 -7.438 1.00 0.00 N ATOM 284 CZ ARG A 17 -5.782 7.470 -8.624 1.00 0.00 C ATOM 285 NH1 ARG A 17 -5.610 8.599 -9.255 1.00 0.00 N ATOM 286 NH2 ARG A 17 -5.408 6.349 -9.178 1.00 0.00 N ATOM 0 H ARG A 17 -8.475 7.169 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.333 7.789 -4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -10.587 7.715 -6.839 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.682 8.932 -5.961 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.024 6.842 -5.500 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.757 6.241 -6.974 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.134 8.297 -8.190 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -7.553 9.042 -6.714 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.841 7.025 -6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.902 9.475 -8.822 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.183 8.606 -10.181 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.542 5.467 -8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.981 6.355 -10.104 1.00 0.00 H new ATOM 300 N GLY A 18 -10.778 5.111 -3.765 1.00 0.00 N ATOM 301 CA GLY A 18 -10.996 3.638 -3.835 1.00 0.00 C ATOM 302 C GLY A 18 -12.471 3.325 -3.574 1.00 0.00 C ATOM 303 O GLY A 18 -12.883 2.182 -3.587 1.00 0.00 O ATOM 0 H GLY A 18 -10.775 5.506 -2.825 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.702 3.263 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.371 3.132 -3.099 1.00 0.00 H new ATOM 307 N THR A 19 -13.271 4.329 -3.336 1.00 0.00 N ATOM 308 CA THR A 19 -14.716 4.083 -3.075 1.00 0.00 C ATOM 309 C THR A 19 -14.874 3.342 -1.745 1.00 0.00 C ATOM 310 O THR A 19 -15.177 2.166 -1.710 1.00 0.00 O ATOM 311 CB THR A 19 -15.301 3.234 -4.206 1.00 0.00 C ATOM 312 OG1 THR A 19 -14.449 3.312 -5.341 1.00 0.00 O ATOM 313 CG2 THR A 19 -16.691 3.755 -4.572 1.00 0.00 C ATOM 0 H THR A 19 -12.986 5.308 -3.311 1.00 0.00 H new ATOM 0 HA THR A 19 -15.245 5.035 -3.026 1.00 0.00 H new ATOM 0 HB THR A 19 -15.380 2.197 -3.880 1.00 0.00 H new ATOM 0 HG1 THR A 19 -14.013 2.446 -5.483 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.106 3.149 -5.378 1.00 0.00 H new ATOM 0 HG22 THR A 19 -17.343 3.696 -3.700 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.616 4.792 -4.899 1.00 0.00 H new ATOM 321 N ASP A 20 -14.670 4.022 -0.650 1.00 0.00 N ATOM 322 CA ASP A 20 -14.807 3.357 0.678 1.00 0.00 C ATOM 323 C ASP A 20 -13.886 2.137 0.735 1.00 0.00 C ATOM 324 O ASP A 20 -14.298 1.052 1.095 1.00 0.00 O ATOM 325 CB ASP A 20 -16.257 2.914 0.882 1.00 0.00 C ATOM 326 CG ASP A 20 -16.497 2.618 2.363 1.00 0.00 C ATOM 327 OD1 ASP A 20 -15.916 1.668 2.859 1.00 0.00 O ATOM 328 OD2 ASP A 20 -17.259 3.348 2.977 1.00 0.00 O ATOM 0 H ASP A 20 -14.414 5.009 -0.617 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.529 4.058 1.465 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -16.938 3.694 0.541 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -16.465 2.026 0.285 1.00 0.00 H new ATOM 333 N SER A 21 -12.643 2.307 0.383 1.00 0.00 N ATOM 334 CA SER A 21 -11.695 1.163 0.416 1.00 0.00 C ATOM 335 C SER A 21 -11.088 1.041 1.815 1.00 0.00 C ATOM 336 O SER A 21 -9.885 1.011 1.979 1.00 0.00 O ATOM 337 CB SER A 21 -10.581 1.395 -0.606 1.00 0.00 C ATOM 338 OG SER A 21 -10.278 2.783 -0.664 1.00 0.00 O ATOM 0 H SER A 21 -12.243 3.192 0.073 1.00 0.00 H new ATOM 0 HA SER A 21 -12.227 0.244 0.171 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.692 0.828 -0.327 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.892 1.038 -1.588 1.00 0.00 H new ATOM 0 HG SER A 21 -10.265 3.153 0.243 1.00 0.00 H new ATOM 344 N ASN A 22 -11.911 0.971 2.827 1.00 0.00 N ATOM 345 CA ASN A 22 -11.376 0.852 4.213 1.00 0.00 C ATOM 346 C ASN A 22 -11.477 -0.597 4.678 1.00 0.00 C ATOM 347 O ASN A 22 -11.361 -0.899 5.849 1.00 0.00 O ATOM 348 CB ASN A 22 -12.186 1.742 5.149 1.00 0.00 C ATOM 349 CG ASN A 22 -13.678 1.476 4.945 1.00 0.00 C ATOM 350 OD1 ASN A 22 -14.079 0.358 4.690 1.00 0.00 O ATOM 351 ND2 ASN A 22 -14.524 2.464 5.046 1.00 0.00 N ATOM 0 H ASN A 22 -12.928 0.991 2.754 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.332 1.165 4.225 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -11.909 1.545 6.185 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.963 2.791 4.954 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -15.521 2.297 4.911 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.188 3.403 5.260 1.00 0.00 H new ATOM 358 N ALA A 23 -11.691 -1.489 3.764 1.00 0.00 N ATOM 359 CA ALA A 23 -11.802 -2.926 4.126 1.00 0.00 C ATOM 360 C ALA A 23 -10.730 -3.723 3.381 1.00 0.00 C ATOM 361 O ALA A 23 -10.020 -4.521 3.959 1.00 0.00 O ATOM 362 CB ALA A 23 -13.187 -3.442 3.734 1.00 0.00 C ATOM 0 H ALA A 23 -11.795 -1.286 2.770 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.660 -3.044 5.200 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -13.271 -4.496 3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -13.951 -2.873 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -13.328 -3.325 2.659 1.00 0.00 H new ATOM 368 N GLU A 24 -10.612 -3.515 2.098 1.00 0.00 N ATOM 369 CA GLU A 24 -9.592 -4.258 1.310 1.00 0.00 C ATOM 370 C GLU A 24 -8.190 -3.820 1.737 1.00 0.00 C ATOM 371 O GLU A 24 -7.200 -4.399 1.335 1.00 0.00 O ATOM 372 CB GLU A 24 -9.789 -3.963 -0.178 1.00 0.00 C ATOM 373 CG GLU A 24 -11.018 -4.717 -0.689 1.00 0.00 C ATOM 374 CD GLU A 24 -10.572 -5.983 -1.423 1.00 0.00 C ATOM 375 OE1 GLU A 24 -9.455 -5.997 -1.912 1.00 0.00 O ATOM 376 OE2 GLU A 24 -11.356 -6.916 -1.483 1.00 0.00 O ATOM 0 H GLU A 24 -11.181 -2.860 1.561 1.00 0.00 H new ATOM 0 HA GLU A 24 -9.704 -5.327 1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -9.916 -2.892 -0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.905 -4.264 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -11.670 -4.978 0.144 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.596 -4.080 -1.359 1.00 0.00 H new ATOM 383 N LEU A 25 -8.096 -2.801 2.547 1.00 0.00 N ATOM 384 CA LEU A 25 -6.756 -2.327 2.997 1.00 0.00 C ATOM 385 C LEU A 25 -5.918 -3.523 3.454 1.00 0.00 C ATOM 386 O LEU A 25 -4.716 -3.554 3.278 1.00 0.00 O ATOM 387 CB LEU A 25 -6.927 -1.351 4.163 1.00 0.00 C ATOM 388 CG LEU A 25 -7.054 0.075 3.623 1.00 0.00 C ATOM 389 CD1 LEU A 25 -7.381 1.027 4.775 1.00 0.00 C ATOM 390 CD2 LEU A 25 -5.732 0.495 2.977 1.00 0.00 C ATOM 0 H LEU A 25 -8.889 -2.276 2.917 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.252 -1.825 2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.813 -1.612 4.742 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.073 -1.421 4.837 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.851 0.113 2.880 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.472 2.044 4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.321 0.728 5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.583 0.988 5.517 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.822 1.511 2.592 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.936 0.458 3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.496 -0.184 2.158 1.00 0.00 H new ATOM 402 N ARG A 26 -6.541 -4.509 4.039 1.00 0.00 N ATOM 403 CA ARG A 26 -5.779 -5.700 4.506 1.00 0.00 C ATOM 404 C ARG A 26 -5.123 -6.389 3.307 1.00 0.00 C ATOM 405 O ARG A 26 -3.947 -6.694 3.322 1.00 0.00 O ATOM 406 CB ARG A 26 -6.733 -6.676 5.198 1.00 0.00 C ATOM 407 CG ARG A 26 -6.459 -6.679 6.703 1.00 0.00 C ATOM 408 CD ARG A 26 -7.560 -5.899 7.424 1.00 0.00 C ATOM 409 NE ARG A 26 -7.547 -4.481 6.964 1.00 0.00 N ATOM 410 CZ ARG A 26 -6.954 -3.567 7.683 1.00 0.00 C ATOM 411 NH1 ARG A 26 -5.763 -3.790 8.169 1.00 0.00 N ATOM 412 NH2 ARG A 26 -7.551 -2.429 7.914 1.00 0.00 N ATOM 0 H ARG A 26 -7.545 -4.541 4.214 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.008 -5.386 5.209 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -7.767 -6.388 5.007 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.601 -7.679 4.792 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.421 -7.703 7.074 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.487 -6.230 6.907 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.532 -6.349 7.221 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.406 -5.944 8.502 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.001 -4.225 6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.296 -4.678 7.987 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.300 -3.076 8.731 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.481 -2.254 7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.088 -1.715 8.476 1.00 0.00 H new ATOM 426 N ALA A 27 -5.874 -6.639 2.270 1.00 0.00 N ATOM 427 CA ALA A 27 -5.295 -7.309 1.074 1.00 0.00 C ATOM 428 C ALA A 27 -4.137 -6.472 0.525 1.00 0.00 C ATOM 429 O ALA A 27 -3.053 -6.972 0.294 1.00 0.00 O ATOM 430 CB ALA A 27 -6.373 -7.455 -0.001 1.00 0.00 C ATOM 0 H ALA A 27 -6.865 -6.407 2.200 1.00 0.00 H new ATOM 0 HA ALA A 27 -4.926 -8.295 1.356 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.949 -7.946 -0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.196 -8.055 0.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.743 -6.469 -0.281 1.00 0.00 H new ATOM 436 N MET A 28 -4.356 -5.203 0.312 1.00 0.00 N ATOM 437 CA MET A 28 -3.266 -4.339 -0.223 1.00 0.00 C ATOM 438 C MET A 28 -2.083 -4.351 0.746 1.00 0.00 C ATOM 439 O MET A 28 -0.950 -4.142 0.359 1.00 0.00 O ATOM 440 CB MET A 28 -3.780 -2.907 -0.383 1.00 0.00 C ATOM 441 CG MET A 28 -2.923 -2.170 -1.413 1.00 0.00 C ATOM 442 SD MET A 28 -3.446 -2.641 -3.081 1.00 0.00 S ATOM 443 CE MET A 28 -2.072 -3.761 -3.442 1.00 0.00 C ATOM 0 H MET A 28 -5.242 -4.728 0.485 1.00 0.00 H new ATOM 0 HA MET A 28 -2.945 -4.719 -1.193 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.822 -2.917 -0.702 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.744 -2.387 0.574 1.00 0.00 H new ATOM 0 HG2 MET A 28 -3.022 -1.093 -1.280 1.00 0.00 H new ATOM 0 HG3 MET A 28 -1.871 -2.414 -1.268 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.457 -3.338 -4.236 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.466 -3.894 -2.546 1.00 0.00 H new ATOM 0 HE3 MET A 28 -2.464 -4.726 -3.762 1.00 0.00 H new ATOM 453 N GLU A 29 -2.335 -4.595 2.002 1.00 0.00 N ATOM 454 CA GLU A 29 -1.223 -4.620 2.993 1.00 0.00 C ATOM 455 C GLU A 29 -0.356 -5.857 2.751 1.00 0.00 C ATOM 456 O GLU A 29 0.850 -5.820 2.894 1.00 0.00 O ATOM 457 CB GLU A 29 -1.801 -4.670 4.409 1.00 0.00 C ATOM 458 CG GLU A 29 -1.958 -3.247 4.946 1.00 0.00 C ATOM 459 CD GLU A 29 -2.820 -3.269 6.210 1.00 0.00 C ATOM 460 OE1 GLU A 29 -3.276 -4.341 6.573 1.00 0.00 O ATOM 461 OE2 GLU A 29 -3.008 -2.215 6.793 1.00 0.00 O ATOM 0 H GLU A 29 -3.262 -4.778 2.385 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.616 -3.722 2.882 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.766 -5.176 4.402 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.144 -5.246 5.061 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.980 -2.821 5.168 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.419 -2.611 4.190 1.00 0.00 H new ATOM 468 N ALA A 30 -0.961 -6.954 2.385 1.00 0.00 N ATOM 469 CA ALA A 30 -0.178 -8.190 2.134 1.00 0.00 C ATOM 470 C ALA A 30 0.771 -7.967 0.954 1.00 0.00 C ATOM 471 O ALA A 30 1.973 -8.091 1.079 1.00 0.00 O ATOM 472 CB ALA A 30 -1.138 -9.333 1.807 1.00 0.00 C ATOM 0 H ALA A 30 -1.968 -7.044 2.249 1.00 0.00 H new ATOM 0 HA ALA A 30 0.404 -8.440 3.021 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -0.569 -10.244 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.814 -9.492 2.647 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.717 -9.079 0.919 1.00 0.00 H new ATOM 478 N LYS A 31 0.239 -7.641 -0.192 1.00 0.00 N ATOM 479 CA LYS A 31 1.106 -7.414 -1.382 1.00 0.00 C ATOM 480 C LYS A 31 2.120 -6.308 -1.083 1.00 0.00 C ATOM 481 O LYS A 31 3.169 -6.234 -1.692 1.00 0.00 O ATOM 482 CB LYS A 31 0.237 -6.999 -2.572 1.00 0.00 C ATOM 483 CG LYS A 31 -0.223 -8.245 -3.331 1.00 0.00 C ATOM 484 CD LYS A 31 -1.656 -8.593 -2.924 1.00 0.00 C ATOM 485 CE LYS A 31 -2.046 -9.940 -3.535 1.00 0.00 C ATOM 486 NZ LYS A 31 -1.404 -10.084 -4.873 1.00 0.00 N ATOM 0 H LYS A 31 -0.761 -7.522 -0.356 1.00 0.00 H new ATOM 0 HA LYS A 31 1.639 -8.335 -1.619 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.627 -6.433 -2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.801 -6.344 -3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.172 -8.068 -4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.441 -9.082 -3.114 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -1.737 -8.637 -1.838 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.341 -7.816 -3.263 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.732 -10.753 -2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -3.130 -10.008 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.857 -10.862 -5.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.514 -9.199 -5.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.392 -10.292 -4.752 1.00 0.00 H new ATOM 500 N LEU A 32 1.818 -5.445 -0.152 1.00 0.00 N ATOM 501 CA LEU A 32 2.767 -4.345 0.178 1.00 0.00 C ATOM 502 C LEU A 32 4.168 -4.920 0.398 1.00 0.00 C ATOM 503 O LEU A 32 5.103 -4.589 -0.304 1.00 0.00 O ATOM 504 CB LEU A 32 2.304 -3.635 1.452 1.00 0.00 C ATOM 505 CG LEU A 32 3.176 -2.403 1.694 1.00 0.00 C ATOM 506 CD1 LEU A 32 2.363 -1.138 1.408 1.00 0.00 C ATOM 507 CD2 LEU A 32 3.645 -2.389 3.150 1.00 0.00 C ATOM 0 H LEU A 32 0.956 -5.454 0.394 1.00 0.00 H new ATOM 0 HA LEU A 32 2.793 -3.634 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.259 -3.341 1.358 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.369 -4.313 2.303 1.00 0.00 H new ATOM 0 HG LEU A 32 4.042 -2.435 1.033 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.984 -0.259 1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.028 -1.148 0.371 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.497 -1.105 2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.267 -1.511 3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.779 -2.357 3.811 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.224 -3.290 3.354 1.00 0.00 H new ATOM 519 N LYS A 33 4.321 -5.776 1.371 1.00 0.00 N ATOM 520 CA LYS A 33 5.661 -6.369 1.638 1.00 0.00 C ATOM 521 C LYS A 33 6.177 -7.065 0.377 1.00 0.00 C ATOM 522 O LYS A 33 7.368 -7.176 0.161 1.00 0.00 O ATOM 523 CB LYS A 33 5.550 -7.388 2.774 1.00 0.00 C ATOM 524 CG LYS A 33 6.554 -7.038 3.873 1.00 0.00 C ATOM 525 CD LYS A 33 7.182 -8.321 4.421 1.00 0.00 C ATOM 526 CE LYS A 33 8.085 -7.981 5.608 1.00 0.00 C ATOM 527 NZ LYS A 33 9.014 -9.117 5.865 1.00 0.00 N ATOM 0 H LYS A 33 3.576 -6.090 1.992 1.00 0.00 H new ATOM 0 HA LYS A 33 6.355 -5.579 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.538 -7.389 3.178 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.743 -8.392 2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.329 -6.382 3.476 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.056 -6.494 4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.402 -9.016 4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.760 -8.817 3.641 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.652 -7.074 5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.481 -7.783 6.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.629 -8.887 6.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 8.464 -9.973 6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.599 -9.285 5.021 1.00 0.00 H new ATOM 541 N ALA A 34 5.292 -7.538 -0.457 1.00 0.00 N ATOM 542 CA ALA A 34 5.735 -8.229 -1.701 1.00 0.00 C ATOM 543 C ALA A 34 6.447 -7.231 -2.617 1.00 0.00 C ATOM 544 O ALA A 34 7.379 -7.572 -3.316 1.00 0.00 O ATOM 545 CB ALA A 34 4.517 -8.806 -2.425 1.00 0.00 C ATOM 0 H ALA A 34 4.282 -7.476 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 34 6.421 -9.036 -1.442 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.840 -9.312 -3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.011 -9.519 -1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.831 -7.999 -2.682 1.00 0.00 H new ATOM 551 N GLU A 35 6.014 -6.000 -2.620 1.00 0.00 N ATOM 552 CA GLU A 35 6.665 -4.984 -3.493 1.00 0.00 C ATOM 553 C GLU A 35 8.017 -4.582 -2.897 1.00 0.00 C ATOM 554 O GLU A 35 9.020 -4.547 -3.580 1.00 0.00 O ATOM 555 CB GLU A 35 5.766 -3.750 -3.598 1.00 0.00 C ATOM 556 CG GLU A 35 5.978 -3.079 -4.956 1.00 0.00 C ATOM 557 CD GLU A 35 4.904 -3.559 -5.934 1.00 0.00 C ATOM 558 OE1 GLU A 35 3.990 -4.237 -5.494 1.00 0.00 O ATOM 559 OE2 GLU A 35 5.013 -3.240 -7.106 1.00 0.00 O ATOM 0 H GLU A 35 5.238 -5.654 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 35 6.820 -5.407 -4.485 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.721 -4.037 -3.481 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.996 -3.050 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 35 5.930 -1.995 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 35 6.969 -3.318 -5.341 1.00 0.00 H new ATOM 566 N ILE A 36 8.051 -4.278 -1.628 1.00 0.00 N ATOM 567 CA ILE A 36 9.338 -3.877 -0.993 1.00 0.00 C ATOM 568 C ILE A 36 10.414 -4.912 -1.325 1.00 0.00 C ATOM 569 O ILE A 36 11.577 -4.590 -1.465 1.00 0.00 O ATOM 570 CB ILE A 36 9.157 -3.798 0.524 1.00 0.00 C ATOM 571 CG1 ILE A 36 8.066 -2.777 0.852 1.00 0.00 C ATOM 572 CG2 ILE A 36 10.471 -3.365 1.177 1.00 0.00 C ATOM 573 CD1 ILE A 36 7.108 -3.370 1.885 1.00 0.00 C ATOM 0 H ILE A 36 7.244 -4.290 -1.004 1.00 0.00 H new ATOM 0 HA ILE A 36 9.642 -2.902 -1.373 1.00 0.00 H new ATOM 0 HB ILE A 36 8.869 -4.778 0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 36 8.514 -1.862 1.239 1.00 0.00 H new ATOM 0 HG13 ILE A 36 7.521 -2.508 -0.053 1.00 0.00 H new ATOM 0 HG21 ILE A 36 10.339 -3.309 2.258 1.00 0.00 H new ATOM 0 HG22 ILE A 36 11.250 -4.091 0.943 1.00 0.00 H new ATOM 0 HG23 ILE A 36 10.761 -2.386 0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 36 6.330 -2.643 2.119 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.651 -4.273 1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 36 7.659 -3.617 2.792 1.00 0.00 H new ATOM 585 N GLN A 37 10.036 -6.153 -1.453 1.00 0.00 N ATOM 586 CA GLN A 37 11.037 -7.205 -1.776 1.00 0.00 C ATOM 587 C GLN A 37 11.708 -6.874 -3.110 1.00 0.00 C ATOM 588 O GLN A 37 12.918 -6.850 -3.218 1.00 0.00 O ATOM 589 CB GLN A 37 10.340 -8.563 -1.878 1.00 0.00 C ATOM 590 CG GLN A 37 11.070 -9.576 -0.995 1.00 0.00 C ATOM 591 CD GLN A 37 10.319 -9.734 0.328 1.00 0.00 C ATOM 592 OE1 GLN A 37 10.875 -9.515 1.386 1.00 0.00 O ATOM 593 NE2 GLN A 37 9.069 -10.108 0.313 1.00 0.00 N ATOM 0 H GLN A 37 9.077 -6.484 -1.348 1.00 0.00 H new ATOM 0 HA GLN A 37 11.790 -7.244 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 37 9.300 -8.475 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 37 10.334 -8.904 -2.913 1.00 0.00 H new ATOM 0 HG2 GLN A 37 11.137 -10.537 -1.505 1.00 0.00 H new ATOM 0 HG3 GLN A 37 12.091 -9.243 -0.808 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.602 -10.292 -0.575 1.00 0.00 H new ATOM 0 HE22 GLN A 37 8.559 -10.217 1.189 1.00 0.00 H new ATOM 602 N LYS A 38 10.932 -6.621 -4.128 1.00 0.00 N ATOM 603 CA LYS A 38 11.523 -6.294 -5.453 1.00 0.00 C ATOM 604 C LYS A 38 12.258 -4.954 -5.370 1.00 0.00 C ATOM 605 O LYS A 38 13.442 -4.913 -5.103 1.00 0.00 O ATOM 606 CB LYS A 38 10.409 -6.205 -6.499 1.00 0.00 C ATOM 607 CG LYS A 38 10.992 -5.722 -7.828 1.00 0.00 C ATOM 608 CD LYS A 38 10.383 -6.530 -8.975 1.00 0.00 C ATOM 609 CE LYS A 38 10.822 -5.931 -10.312 1.00 0.00 C ATOM 610 NZ LYS A 38 12.310 -5.854 -10.359 1.00 0.00 N ATOM 0 H LYS A 38 9.912 -6.627 -4.098 1.00 0.00 H new ATOM 0 HA LYS A 38 12.228 -7.074 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.939 -7.180 -6.629 1.00 0.00 H new ATOM 0 HB3 LYS A 38 9.632 -5.520 -6.160 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.783 -4.661 -7.965 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.076 -5.835 -7.825 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.700 -7.571 -8.909 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.296 -6.523 -8.901 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.453 -6.543 -11.135 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.392 -4.937 -10.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.620 -5.726 -11.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.634 -5.048 -9.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 12.715 -6.734 -9.980 1.00 0.00 H new HETATM 624 N NH2 A 39 11.599 -3.847 -5.580 1.00 0.00 N TER 627 NH2 A 39