USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 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 Set 1.1: A 34 THR OG1 : rot 180:sc= -0.433 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 30 SER OG : rot 36:sc= 0.0513 USER MOD Set 2.2: A 32 GLN : amide:sc= 0.0503 X(o=0.1,f=-0.057) USER MOD Set 3.1: A 25 TYR OH : rot 69:sc= 0.101 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -4.92! C(o=-5.8!,f=-4.8!) USER MOD Single : A 1 CYS N :NH3+ -111:sc= 0.102 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.352) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.55 F(o=-3.9!,f=-1.6) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 163:sc= -9.78! (180deg=-10.6!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 13:sc= -0.111 USER MOD Single : A 28 GLN : amide:sc= -0.241 X(o=-0.24,f=0) USER MOD Single : A 33 SER OG : rot -6:sc= 1.1 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.220 0.108 -0.059 1.00 1.00 N ATOM 2 CA CYS A 1 2.024 0.084 -1.314 1.00 1.00 C ATOM 3 C CYS A 1 3.498 0.279 -0.994 1.00 1.00 C ATOM 4 O CYS A 1 3.857 0.667 0.118 1.00 1.00 O ATOM 5 CB CYS A 1 1.567 1.178 -2.276 1.00 1.00 C ATOM 6 SG CYS A 1 2.065 0.854 -3.976 1.00 1.00 S ATOM 0 H1 CYS A 1 0.841 -0.842 0.129 1.00 1.00 H new ATOM 0 H2 CYS A 1 1.824 0.403 0.735 1.00 1.00 H new ATOM 0 H3 CYS A 1 0.433 0.780 -0.164 1.00 1.00 H new ATOM 0 HA CYS A 1 1.877 -0.886 -1.790 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.482 1.268 -2.230 1.00 1.00 H new ATOM 0 HB3 CYS A 1 1.980 2.135 -1.956 1.00 1.00 H new ATOM 13 N ALA A 2 4.348 0.015 -1.978 1.00 1.00 N ATOM 14 CA ALA A 2 5.787 0.167 -1.810 1.00 1.00 C ATOM 15 C ALA A 2 6.360 0.978 -2.964 1.00 1.00 C ATOM 16 O ALA A 2 5.725 1.119 -4.009 1.00 1.00 O ATOM 17 CB ALA A 2 6.456 -1.204 -1.752 1.00 1.00 C ATOM 0 H ALA A 2 4.064 -0.306 -2.904 1.00 1.00 H new ATOM 0 HA ALA A 2 5.981 0.693 -0.875 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.531 -1.079 -1.626 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.056 -1.769 -0.910 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.259 -1.744 -2.678 1.00 1.00 H new ATOM 23 N LYS A 3 7.560 1.510 -2.772 1.00 1.00 N ATOM 24 CA LYS A 3 8.214 2.308 -3.803 1.00 1.00 C ATOM 25 C LYS A 3 9.322 1.501 -4.467 1.00 1.00 C ATOM 26 O LYS A 3 9.577 0.356 -4.092 1.00 1.00 O ATOM 27 CB LYS A 3 8.791 3.580 -3.191 1.00 1.00 C ATOM 28 CG LYS A 3 7.710 4.640 -2.996 1.00 1.00 C ATOM 29 CD LYS A 3 6.998 4.462 -1.658 1.00 1.00 C ATOM 30 CE LYS A 3 7.213 5.671 -0.753 1.00 1.00 C ATOM 31 NZ LYS A 3 6.010 5.938 0.086 1.00 1.00 N ATOM 0 H LYS A 3 8.100 1.404 -1.913 1.00 1.00 H new ATOM 0 HA LYS A 3 7.476 2.581 -4.557 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.253 3.348 -2.232 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.577 3.973 -3.836 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.158 5.633 -3.044 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.985 4.578 -3.808 1.00 1.00 H new ATOM 0 HD2 LYS A 3 5.931 4.317 -1.827 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.368 3.564 -1.163 1.00 1.00 H new ATOM 0 HE2 LYS A 3 8.076 5.498 -0.111 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.438 6.548 -1.360 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 6.185 6.766 0.691 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.193 6.126 -0.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.812 5.109 0.682 1.00 1.00 H new ATOM 45 N LYS A 4 9.976 2.100 -5.454 1.00 1.00 N ATOM 46 CA LYS A 4 11.057 1.432 -6.171 1.00 1.00 C ATOM 47 C LYS A 4 12.254 1.222 -5.253 1.00 1.00 C ATOM 48 O LYS A 4 12.558 2.066 -4.410 1.00 1.00 O ATOM 49 CB LYS A 4 11.469 2.262 -7.383 1.00 1.00 C ATOM 50 CG LYS A 4 10.327 2.373 -8.389 1.00 1.00 C ATOM 51 CD LYS A 4 10.304 3.748 -9.050 1.00 1.00 C ATOM 52 CE LYS A 4 11.195 3.780 -10.288 1.00 1.00 C ATOM 53 NZ LYS A 4 12.469 4.504 -10.018 1.00 1.00 N ATOM 0 H LYS A 4 9.778 3.047 -5.777 1.00 1.00 H new ATOM 0 HA LYS A 4 10.702 0.458 -6.509 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.770 3.258 -7.059 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.336 1.806 -7.862 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.435 1.602 -9.152 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.377 2.193 -7.886 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.282 4.004 -9.328 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.639 4.502 -8.338 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.414 2.761 -10.608 1.00 1.00 H new ATOM 0 HE3 LYS A 4 10.665 4.265 -11.108 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 13.185 4.219 -10.716 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 12.307 5.529 -10.087 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 12.805 4.270 -9.062 1.00 1.00 H new ATOM 67 N ARG A 5 12.931 0.090 -5.421 1.00 1.00 N ATOM 68 CA ARG A 5 14.099 -0.234 -4.607 1.00 1.00 C ATOM 69 C ARG A 5 13.669 -0.707 -3.224 1.00 1.00 C ATOM 70 O ARG A 5 14.464 -0.709 -2.283 1.00 1.00 O ATOM 71 CB ARG A 5 15.000 0.991 -4.478 1.00 1.00 C ATOM 72 CG ARG A 5 15.128 1.729 -5.808 1.00 1.00 C ATOM 73 CD ARG A 5 14.498 3.117 -5.734 1.00 1.00 C ATOM 74 NE ARG A 5 15.391 4.110 -6.323 1.00 1.00 N ATOM 75 CZ ARG A 5 15.606 4.166 -7.634 1.00 1.00 C ATOM 76 NH1 ARG A 5 15.054 3.268 -8.437 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.373 5.121 -8.142 1.00 1.00 N ATOM 0 H ARG A 5 12.691 -0.619 -6.114 1.00 1.00 H new ATOM 0 HA ARG A 5 14.652 -1.036 -5.096 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.595 1.665 -3.723 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.988 0.684 -4.134 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.181 1.819 -6.077 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.646 1.150 -6.596 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.543 3.119 -6.260 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.291 3.375 -4.695 1.00 1.00 H new ATOM 0 HE ARG A 5 15.862 4.778 -5.713 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.463 2.532 -8.050 1.00 1.00 H new ATOM 0 HH12 ARG A 5 15.220 3.312 -9.442 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.799 5.814 -7.527 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.537 5.162 -9.148 1.00 1.00 H new ATOM 91 N ASN A 6 12.406 -1.104 -3.104 1.00 1.00 N ATOM 92 CA ASN A 6 11.866 -1.575 -1.836 1.00 1.00 C ATOM 93 C ASN A 6 11.856 -3.098 -1.792 1.00 1.00 C ATOM 94 O ASN A 6 11.291 -3.749 -2.671 1.00 1.00 O ATOM 95 CB ASN A 6 10.450 -1.043 -1.659 1.00 1.00 C ATOM 96 CG ASN A 6 10.485 0.422 -1.245 1.00 1.00 C ATOM 97 OD1 ASN A 6 10.912 1.285 -2.161 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.134 0.769 -0.118 1.00 1.00 N flip ATOM 0 H ASN A 6 11.736 -1.108 -3.873 1.00 1.00 H new ATOM 0 HA ASN A 6 12.497 -1.210 -1.026 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.894 -1.152 -2.590 1.00 1.00 H new ATOM 0 HB3 ASN A 6 9.925 -1.629 -0.904 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.813 0.072 0.553 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.164 1.754 0.145 1.00 1.00 H new ATOM 105 N TRP A 7 12.483 -3.664 -0.764 1.00 1.00 N ATOM 106 CA TRP A 7 12.542 -5.114 -0.609 1.00 1.00 C ATOM 107 C TRP A 7 11.138 -5.709 -0.639 1.00 1.00 C ATOM 108 O TRP A 7 10.217 -5.183 -0.014 1.00 1.00 O ATOM 109 CB TRP A 7 13.232 -5.473 0.702 1.00 1.00 C ATOM 110 CG TRP A 7 14.660 -5.889 0.507 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.211 -6.449 -0.613 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.727 -5.778 1.469 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.539 -6.678 -0.384 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.887 -6.283 0.870 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.807 -5.300 2.774 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.102 -6.319 1.535 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.019 -5.332 3.449 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.158 -5.837 2.834 1.00 1.00 C ATOM 0 H TRP A 7 12.957 -3.141 -0.027 1.00 1.00 H new ATOM 0 HA TRP A 7 13.116 -5.529 -1.438 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.196 -4.616 1.374 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.685 -6.281 1.187 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.683 -6.673 -1.528 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.181 -7.089 -1.061 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.927 -4.905 3.260 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 18.985 -6.713 1.053 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.077 -4.961 4.462 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.094 -5.854 3.372 1.00 1.00 H new ATOM 129 N CYS A 8 10.982 -6.808 -1.370 1.00 1.00 N ATOM 130 CA CYS A 8 9.693 -7.483 -1.489 1.00 1.00 C ATOM 131 C CYS A 8 9.667 -8.725 -0.608 1.00 1.00 C ATOM 132 O CYS A 8 10.712 -9.295 -0.293 1.00 1.00 O ATOM 133 CB CYS A 8 9.443 -7.871 -2.945 1.00 1.00 C ATOM 134 SG CYS A 8 7.867 -8.714 -3.175 1.00 1.00 S ATOM 0 H CYS A 8 11.737 -7.253 -1.892 1.00 1.00 H new ATOM 0 HA CYS A 8 8.907 -6.803 -1.161 1.00 1.00 H new ATOM 0 HB2 CYS A 8 9.466 -6.975 -3.565 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.250 -8.517 -3.289 1.00 1.00 H new ATOM 139 N GLY A 9 8.470 -9.142 -0.212 1.00 1.00 N ATOM 140 CA GLY A 9 8.309 -10.319 0.635 1.00 1.00 C ATOM 141 C GLY A 9 6.852 -10.756 0.675 1.00 1.00 C ATOM 142 O GLY A 9 6.241 -11.008 -0.363 1.00 1.00 O ATOM 0 H GLY A 9 7.595 -8.682 -0.464 1.00 1.00 H new ATOM 0 HA2 GLY A 9 8.928 -11.133 0.257 1.00 1.00 H new ATOM 0 HA3 GLY A 9 8.655 -10.097 1.644 1.00 1.00 H new ATOM 146 N LYS A 10 6.297 -10.842 1.880 1.00 1.00 N ATOM 147 CA LYS A 10 4.906 -11.249 2.053 1.00 1.00 C ATOM 148 C LYS A 10 3.983 -10.318 1.277 1.00 1.00 C ATOM 149 O LYS A 10 4.440 -9.390 0.609 1.00 1.00 O ATOM 150 CB LYS A 10 4.537 -11.237 3.534 1.00 1.00 C ATOM 151 CG LYS A 10 4.617 -9.828 4.113 1.00 1.00 C ATOM 152 CD LYS A 10 5.527 -9.784 5.337 1.00 1.00 C ATOM 153 CE LYS A 10 5.927 -8.351 5.674 1.00 1.00 C ATOM 154 NZ LYS A 10 7.045 -7.887 4.805 1.00 1.00 N ATOM 0 H LYS A 10 6.788 -10.636 2.750 1.00 1.00 H new ATOM 0 HA LYS A 10 4.787 -12.261 1.667 1.00 1.00 H new ATOM 0 HB2 LYS A 10 3.528 -11.629 3.663 1.00 1.00 H new ATOM 0 HB3 LYS A 10 5.208 -11.897 4.084 1.00 1.00 H new ATOM 0 HG2 LYS A 10 4.991 -9.141 3.354 1.00 1.00 H new ATOM 0 HG3 LYS A 10 3.618 -9.488 4.387 1.00 1.00 H new ATOM 0 HD2 LYS A 10 5.017 -10.232 6.189 1.00 1.00 H new ATOM 0 HD3 LYS A 10 6.421 -10.380 5.151 1.00 1.00 H new ATOM 0 HE2 LYS A 10 5.068 -7.692 5.550 1.00 1.00 H new ATOM 0 HE3 LYS A 10 6.226 -8.290 6.720 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 7.297 -6.910 5.056 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 7.871 -8.504 4.943 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 6.749 -7.923 3.809 1.00 1.00 H new ATOM 168 N THR A 11 2.682 -10.571 1.364 1.00 1.00 N ATOM 169 CA THR A 11 1.694 -9.755 0.666 1.00 1.00 C ATOM 170 C THR A 11 1.878 -8.282 1.010 1.00 1.00 C ATOM 171 O THR A 11 2.049 -7.925 2.176 1.00 1.00 O ATOM 172 CB THR A 11 0.285 -10.207 1.044 1.00 1.00 C ATOM 173 OG1 THR A 11 -0.679 -9.450 0.327 1.00 1.00 O ATOM 174 CG2 THR A 11 0.051 -10.060 2.547 1.00 1.00 C ATOM 0 H THR A 11 2.286 -11.335 1.911 1.00 1.00 H new ATOM 0 HA THR A 11 1.835 -9.881 -0.408 1.00 1.00 H new ATOM 0 HB THR A 11 0.182 -11.260 0.781 1.00 1.00 H new ATOM 0 HG1 THR A 11 -1.579 -9.748 0.575 1.00 1.00 H new ATOM 0 HG21 THR A 11 -0.959 -10.388 2.792 1.00 1.00 H new ATOM 0 HG22 THR A 11 0.772 -10.671 3.089 1.00 1.00 H new ATOM 0 HG23 THR A 11 0.173 -9.015 2.834 1.00 1.00 H new ATOM 182 N GLU A 12 1.839 -7.431 -0.011 1.00 1.00 N ATOM 183 CA GLU A 12 1.997 -5.992 0.177 1.00 1.00 C ATOM 184 C GLU A 12 1.761 -5.266 -1.141 1.00 1.00 C ATOM 185 O GLU A 12 1.022 -4.283 -1.197 1.00 1.00 O ATOM 186 CB GLU A 12 3.395 -5.682 0.706 1.00 1.00 C ATOM 187 CG GLU A 12 3.407 -4.381 1.506 1.00 1.00 C ATOM 188 CD GLU A 12 4.582 -3.508 1.083 1.00 1.00 C ATOM 189 OE1 GLU A 12 4.936 -3.525 -0.115 1.00 1.00 O ATOM 190 OE2 GLU A 12 5.147 -2.808 1.950 1.00 1.00 O ATOM 0 H GLU A 12 1.699 -7.714 -0.981 1.00 1.00 H new ATOM 0 HA GLU A 12 1.263 -5.648 0.905 1.00 1.00 H new ATOM 0 HB2 GLU A 12 3.738 -6.503 1.336 1.00 1.00 H new ATOM 0 HB3 GLU A 12 4.093 -5.606 -0.127 1.00 1.00 H new ATOM 0 HG2 GLU A 12 2.472 -3.843 1.351 1.00 1.00 H new ATOM 0 HG3 GLU A 12 3.475 -4.602 2.571 1.00 1.00 H new ATOM 197 N ASP A 13 2.386 -5.763 -2.203 1.00 1.00 N ATOM 198 CA ASP A 13 2.238 -5.169 -3.528 1.00 1.00 C ATOM 199 C ASP A 13 2.977 -3.840 -3.610 1.00 1.00 C ATOM 200 O ASP A 13 3.158 -3.155 -2.604 1.00 1.00 O ATOM 201 CB ASP A 13 0.759 -4.956 -3.835 1.00 1.00 C ATOM 202 CG ASP A 13 0.500 -5.126 -5.326 1.00 1.00 C ATOM 203 OD1 ASP A 13 0.586 -4.122 -6.063 1.00 1.00 O ATOM 204 OD2 ASP A 13 0.213 -6.263 -5.754 1.00 1.00 O ATOM 0 H ASP A 13 3.001 -6.576 -2.173 1.00 1.00 H new ATOM 0 HA ASP A 13 2.669 -5.850 -4.262 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.157 -5.668 -3.271 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.454 -3.959 -3.517 1.00 1.00 H new ATOM 209 N CYS A 14 3.393 -3.479 -4.819 1.00 1.00 N ATOM 210 CA CYS A 14 4.104 -2.224 -5.044 1.00 1.00 C ATOM 211 C CYS A 14 3.197 -1.240 -5.770 1.00 1.00 C ATOM 212 O CYS A 14 2.023 -1.522 -6.007 1.00 1.00 O ATOM 213 CB CYS A 14 5.368 -2.469 -5.866 1.00 1.00 C ATOM 214 SG CYS A 14 6.268 -3.938 -5.337 1.00 1.00 S ATOM 0 H CYS A 14 3.250 -4.038 -5.660 1.00 1.00 H new ATOM 0 HA CYS A 14 4.390 -1.805 -4.079 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.099 -2.572 -6.917 1.00 1.00 H new ATOM 0 HB3 CYS A 14 6.021 -1.600 -5.788 1.00 1.00 H new ATOM 219 N CYS A 15 3.747 -0.084 -6.117 1.00 1.00 N ATOM 220 CA CYS A 15 2.986 0.945 -6.814 1.00 1.00 C ATOM 221 C CYS A 15 3.246 0.875 -8.314 1.00 1.00 C ATOM 222 O CYS A 15 4.284 1.326 -8.796 1.00 1.00 O ATOM 223 CB CYS A 15 3.369 2.317 -6.271 1.00 1.00 C ATOM 224 SG CYS A 15 2.552 2.675 -4.706 1.00 1.00 S ATOM 0 H CYS A 15 4.718 0.165 -5.927 1.00 1.00 H new ATOM 0 HA CYS A 15 1.922 0.778 -6.645 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.449 2.365 -6.135 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.106 3.082 -7.001 1.00 1.00 H new ATOM 229 N CYS A 16 2.296 0.299 -9.046 1.00 1.00 N ATOM 230 CA CYS A 16 2.420 0.159 -10.494 1.00 1.00 C ATOM 231 C CYS A 16 3.092 1.385 -11.096 1.00 1.00 C ATOM 232 O CYS A 16 2.940 2.500 -10.598 1.00 1.00 O ATOM 233 CB CYS A 16 1.045 -0.048 -11.126 1.00 1.00 C ATOM 234 SG CYS A 16 -0.206 1.054 -10.442 1.00 1.00 S ATOM 0 H CYS A 16 1.431 -0.079 -8.660 1.00 1.00 H new ATOM 0 HA CYS A 16 3.039 -0.713 -10.702 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.116 0.112 -12.202 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.733 -1.082 -10.978 1.00 1.00 H new ATOM 239 N PRO A 17 3.852 1.184 -12.184 1.00 1.00 N ATOM 240 CA PRO A 17 4.040 -0.143 -12.788 1.00 1.00 C ATOM 241 C PRO A 17 5.028 -0.998 -12.002 1.00 1.00 C ATOM 242 O PRO A 17 5.404 -2.087 -12.436 1.00 1.00 O ATOM 243 CB PRO A 17 4.575 0.161 -14.180 1.00 1.00 C ATOM 244 CG PRO A 17 5.222 1.505 -14.079 1.00 1.00 C ATOM 245 CD PRO A 17 4.585 2.229 -12.914 1.00 1.00 C ATOM 0 HA PRO A 17 3.114 -0.718 -12.800 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.292 -0.596 -14.498 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.771 0.168 -14.916 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.296 1.403 -13.926 1.00 1.00 H new ATOM 0 HG3 PRO A 17 5.084 2.068 -15.002 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.337 2.701 -12.282 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.915 3.018 -13.256 1.00 1.00 H new ATOM 253 N MET A 18 5.447 -0.495 -10.847 1.00 1.00 N ATOM 254 CA MET A 18 6.392 -1.203 -9.996 1.00 1.00 C ATOM 255 C MET A 18 5.820 -2.546 -9.558 1.00 1.00 C ATOM 256 O MET A 18 4.722 -2.615 -9.007 1.00 1.00 O ATOM 257 CB MET A 18 6.713 -0.348 -8.777 1.00 1.00 C ATOM 258 CG MET A 18 7.499 0.898 -9.174 1.00 1.00 C ATOM 259 SD MET A 18 6.918 2.373 -8.322 1.00 1.00 S ATOM 260 CE MET A 18 6.806 1.762 -6.634 1.00 1.00 C ATOM 0 H MET A 18 5.144 0.406 -10.478 1.00 1.00 H new ATOM 0 HA MET A 18 7.305 -1.390 -10.561 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.788 -0.056 -8.280 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.289 -0.933 -8.060 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.555 0.745 -8.951 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.419 1.048 -10.251 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.756 2.605 -5.945 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.909 1.152 -6.527 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.685 1.158 -6.406 1.00 1.00 H new ATOM 270 N LYS A 19 6.575 -3.611 -9.807 1.00 1.00 N ATOM 271 CA LYS A 19 6.152 -4.959 -9.439 1.00 1.00 C ATOM 272 C LYS A 19 7.297 -5.701 -8.760 1.00 1.00 C ATOM 273 O LYS A 19 8.462 -5.517 -9.114 1.00 1.00 O ATOM 274 CB LYS A 19 5.704 -5.720 -10.684 1.00 1.00 C ATOM 275 CG LYS A 19 4.894 -6.960 -10.316 1.00 1.00 C ATOM 276 CD LYS A 19 5.417 -8.197 -11.041 1.00 1.00 C ATOM 277 CE LYS A 19 4.271 -9.053 -11.574 1.00 1.00 C ATOM 278 NZ LYS A 19 4.736 -9.957 -12.665 1.00 1.00 N ATOM 0 H LYS A 19 7.486 -3.567 -10.264 1.00 1.00 H new ATOM 0 HA LYS A 19 5.316 -4.890 -8.743 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.104 -5.066 -11.316 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.577 -6.013 -11.267 1.00 1.00 H new ATOM 0 HG2 LYS A 19 4.939 -7.120 -9.239 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.846 -6.802 -10.571 1.00 1.00 H new ATOM 0 HD2 LYS A 19 6.061 -7.893 -11.866 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.029 -8.788 -10.360 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.848 -9.645 -10.763 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.475 -8.408 -11.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 3.936 -10.527 -13.008 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 5.117 -9.389 -13.448 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 5.479 -10.587 -12.301 1.00 1.00 H new ATOM 292 N CYS A 20 6.963 -6.539 -7.782 1.00 1.00 N ATOM 293 CA CYS A 20 7.973 -7.305 -7.058 1.00 1.00 C ATOM 294 C CYS A 20 8.888 -8.025 -8.040 1.00 1.00 C ATOM 295 O CYS A 20 8.438 -8.843 -8.842 1.00 1.00 O ATOM 296 CB CYS A 20 7.304 -8.309 -6.123 1.00 1.00 C ATOM 297 SG CYS A 20 6.883 -7.580 -4.529 1.00 1.00 S ATOM 0 H CYS A 20 6.005 -6.704 -7.474 1.00 1.00 H new ATOM 0 HA CYS A 20 8.573 -6.619 -6.460 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.400 -8.695 -6.594 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.970 -9.158 -5.968 1.00 1.00 H new ATOM 302 N VAL A 21 10.174 -7.701 -7.977 1.00 1.00 N ATOM 303 CA VAL A 21 11.170 -8.297 -8.862 1.00 1.00 C ATOM 304 C VAL A 21 12.235 -9.025 -8.045 1.00 1.00 C ATOM 305 O VAL A 21 12.277 -8.904 -6.822 1.00 1.00 O ATOM 306 CB VAL A 21 11.805 -7.197 -9.712 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.870 -7.765 -10.643 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.734 -6.466 -10.519 1.00 1.00 C ATOM 0 H VAL A 21 10.555 -7.023 -7.317 1.00 1.00 H new ATOM 0 HA VAL A 21 10.689 -9.025 -9.516 1.00 1.00 H new ATOM 0 HB VAL A 21 12.288 -6.488 -9.039 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.304 -6.959 -11.235 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.652 -8.243 -10.053 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.417 -8.500 -11.308 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.201 -5.685 -11.120 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.226 -7.173 -11.175 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.010 -6.017 -9.839 1.00 1.00 H new ATOM 318 N TYR A 22 13.091 -9.786 -8.723 1.00 1.00 N ATOM 319 CA TYR A 22 14.149 -10.533 -8.054 1.00 1.00 C ATOM 320 C TYR A 22 15.514 -9.976 -8.437 1.00 1.00 C ATOM 321 O TYR A 22 15.715 -9.519 -9.562 1.00 1.00 O ATOM 322 CB TYR A 22 14.063 -12.006 -8.441 1.00 1.00 C ATOM 323 CG TYR A 22 14.925 -12.892 -7.576 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.304 -12.798 -7.644 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.337 -13.802 -6.714 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.094 -13.613 -6.850 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.128 -14.616 -5.921 1.00 1.00 C ATOM 328 CZ TYR A 22 16.502 -14.518 -5.993 1.00 1.00 C ATOM 329 OH TYR A 22 17.288 -15.327 -5.205 1.00 1.00 O ATOM 0 H TYR A 22 13.071 -9.901 -9.736 1.00 1.00 H new ATOM 0 HA TYR A 22 14.022 -10.435 -6.976 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.026 -12.335 -8.370 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.363 -12.121 -9.483 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.764 -12.089 -8.316 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.261 -13.877 -6.660 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.170 -13.540 -6.902 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.670 -15.326 -5.248 1.00 1.00 H new ATOM 0 HH TYR A 22 18.211 -14.999 -5.218 1.00 1.00 H new ATOM 339 N ALA A 23 16.452 -10.020 -7.496 1.00 1.00 N ATOM 340 CA ALA A 23 17.802 -9.523 -7.738 1.00 1.00 C ATOM 341 C ALA A 23 18.736 -10.685 -8.071 1.00 1.00 C ATOM 342 O ALA A 23 18.712 -11.205 -9.186 1.00 1.00 O ATOM 343 CB ALA A 23 18.303 -8.764 -6.510 1.00 1.00 C ATOM 0 H ALA A 23 16.302 -10.395 -6.559 1.00 1.00 H new ATOM 0 HA ALA A 23 17.786 -8.840 -8.587 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.312 -8.395 -6.697 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.641 -7.922 -6.307 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.315 -9.432 -5.649 1.00 1.00 H new ATOM 349 N TRP A 24 19.550 -11.099 -7.102 1.00 1.00 N ATOM 350 CA TRP A 24 20.475 -12.207 -7.300 1.00 1.00 C ATOM 351 C TRP A 24 20.756 -12.884 -5.966 1.00 1.00 C ATOM 352 O TRP A 24 20.129 -13.887 -5.624 1.00 1.00 O ATOM 353 CB TRP A 24 21.779 -11.714 -7.928 1.00 1.00 C ATOM 354 CG TRP A 24 22.047 -10.260 -7.670 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.321 -9.193 -8.127 1.00 1.00 C ATOM 356 CD2 TRP A 24 23.135 -9.707 -6.900 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.899 -8.040 -7.675 1.00 1.00 N ATOM 358 CE2 TRP A 24 23.002 -8.314 -6.927 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.203 -10.258 -6.190 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.894 -7.477 -6.276 1.00 1.00 C ATOM 361 CZ3 TRP A 24 25.100 -9.426 -5.535 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.947 -8.047 -5.578 1.00 1.00 C ATOM 0 H TRP A 24 19.586 -10.682 -6.172 1.00 1.00 H new ATOM 0 HA TRP A 24 20.020 -12.928 -7.980 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.608 -12.304 -7.538 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.744 -11.885 -9.004 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.436 -9.253 -8.744 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.551 -7.102 -7.872 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.331 -11.330 -6.150 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.771 -6.405 -6.312 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.925 -9.856 -4.986 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.654 -7.413 -5.063 1.00 1.00 H new ATOM 373 N TYR A 25 21.692 -12.324 -5.210 1.00 1.00 N ATOM 374 CA TYR A 25 22.047 -12.863 -3.909 1.00 1.00 C ATOM 375 C TYR A 25 21.052 -12.391 -2.851 1.00 1.00 C ATOM 376 O TYR A 25 21.234 -12.642 -1.659 1.00 1.00 O ATOM 377 CB TYR A 25 23.462 -12.422 -3.539 1.00 1.00 C ATOM 378 CG TYR A 25 23.502 -11.104 -2.803 1.00 1.00 C ATOM 379 CD1 TYR A 25 23.061 -9.948 -3.424 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.981 -11.049 -1.505 1.00 1.00 C ATOM 381 CE1 TYR A 25 23.099 -8.740 -2.749 1.00 1.00 C ATOM 382 CE2 TYR A 25 24.019 -9.840 -0.831 1.00 1.00 C ATOM 383 CZ TYR A 25 23.578 -8.692 -1.456 1.00 1.00 C ATOM 384 OH TYR A 25 23.616 -7.491 -0.785 1.00 1.00 O ATOM 0 H TYR A 25 22.219 -11.493 -5.479 1.00 1.00 H new ATOM 0 HA TYR A 25 22.013 -13.952 -3.953 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.925 -13.191 -2.920 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.060 -12.342 -4.447 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.687 -9.989 -4.436 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.325 -11.949 -1.018 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.755 -7.838 -3.233 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.393 -9.796 0.181 1.00 1.00 H new ATOM 0 HH TYR A 25 22.702 -7.198 -0.586 1.00 1.00 H new ATOM 394 N ASN A 26 20.005 -11.699 -3.293 1.00 1.00 N ATOM 395 CA ASN A 26 18.987 -11.184 -2.386 1.00 1.00 C ATOM 396 C ASN A 26 17.596 -11.503 -2.910 1.00 1.00 C ATOM 397 O ASN A 26 16.940 -10.653 -3.511 1.00 1.00 O ATOM 398 CB ASN A 26 19.143 -9.675 -2.236 1.00 1.00 C ATOM 399 CG ASN A 26 20.037 -9.349 -1.049 1.00 1.00 C ATOM 400 OD1 ASN A 26 20.932 -8.386 -1.232 1.00 1.00 O flip ATOM 401 ND2 ASN A 26 19.921 -9.956 0.015 1.00 1.00 N flip ATOM 0 H ASN A 26 19.841 -11.482 -4.276 1.00 1.00 H new ATOM 0 HA ASN A 26 19.115 -11.661 -1.414 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.570 -9.255 -3.147 1.00 1.00 H new ATOM 0 HB3 ASN A 26 18.165 -9.214 -2.100 1.00 1.00 H new ATOM 0 HD21 ASN A 26 19.218 -10.689 0.110 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.527 -9.726 0.802 1.00 1.00 H new ATOM 408 N GLU A 27 17.146 -12.729 -2.674 1.00 1.00 N ATOM 409 CA GLU A 27 15.824 -13.153 -3.119 1.00 1.00 C ATOM 410 C GLU A 27 14.772 -12.152 -2.658 1.00 1.00 C ATOM 411 O GLU A 27 13.678 -12.083 -3.218 1.00 1.00 O ATOM 412 CB GLU A 27 15.504 -14.539 -2.568 1.00 1.00 C ATOM 413 CG GLU A 27 14.022 -14.867 -2.724 1.00 1.00 C ATOM 414 CD GLU A 27 13.781 -16.351 -2.484 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.458 -16.929 -1.607 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.917 -16.934 -3.172 1.00 1.00 O ATOM 0 H GLU A 27 17.675 -13.446 -2.178 1.00 1.00 H new ATOM 0 HA GLU A 27 15.817 -13.197 -4.208 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.101 -15.287 -3.089 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.781 -14.587 -1.515 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.436 -14.278 -2.019 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.685 -14.594 -3.724 1.00 1.00 H new ATOM 423 N GLN A 28 15.114 -11.375 -1.635 1.00 1.00 N ATOM 424 CA GLN A 28 14.208 -10.372 -1.096 1.00 1.00 C ATOM 425 C GLN A 28 13.470 -9.665 -2.226 1.00 1.00 C ATOM 426 O GLN A 28 12.316 -9.266 -2.071 1.00 1.00 O ATOM 427 CB GLN A 28 14.994 -9.353 -0.274 1.00 1.00 C ATOM 428 CG GLN A 28 15.786 -10.022 0.849 1.00 1.00 C ATOM 429 CD GLN A 28 14.928 -10.146 2.101 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.078 -9.373 3.048 1.00 1.00 O ATOM 431 NE2 GLN A 28 14.027 -11.122 2.107 1.00 1.00 N ATOM 0 H GLN A 28 16.017 -11.423 -1.162 1.00 1.00 H new ATOM 0 HA GLN A 28 13.478 -10.866 -0.455 1.00 1.00 H new ATOM 0 HB2 GLN A 28 15.677 -8.808 -0.926 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.307 -8.621 0.151 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.120 -11.009 0.529 1.00 1.00 H new ATOM 0 HG3 GLN A 28 16.680 -9.439 1.069 1.00 1.00 H new ATOM 0 HE21 GLN A 28 13.938 -11.739 1.300 1.00 1.00 H new ATOM 0 HE22 GLN A 28 13.424 -11.255 2.919 1.00 1.00 H new ATOM 440 N GLY A 29 14.143 -9.510 -3.363 1.00 1.00 N ATOM 441 CA GLY A 29 13.553 -8.845 -4.521 1.00 1.00 C ATOM 442 C GLY A 29 13.240 -7.389 -4.200 1.00 1.00 C ATOM 443 O GLY A 29 13.310 -6.973 -3.047 1.00 1.00 O ATOM 0 H GLY A 29 15.099 -9.836 -3.507 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.239 -8.897 -5.366 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.641 -9.362 -4.819 1.00 1.00 H new ATOM 447 N SER A 30 12.893 -6.616 -5.223 1.00 1.00 N ATOM 448 CA SER A 30 12.568 -5.206 -5.037 1.00 1.00 C ATOM 449 C SER A 30 11.533 -4.748 -6.047 1.00 1.00 C ATOM 450 O SER A 30 11.434 -5.290 -7.146 1.00 1.00 O ATOM 451 CB SER A 30 13.821 -4.352 -5.164 1.00 1.00 C ATOM 452 OG SER A 30 14.658 -4.849 -6.199 1.00 1.00 O ATOM 0 H SER A 30 12.829 -6.941 -6.188 1.00 1.00 H new ATOM 0 HA SER A 30 12.153 -5.088 -4.036 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.545 -3.319 -5.376 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.364 -4.349 -4.219 1.00 1.00 H new ATOM 0 HG SER A 30 14.104 -5.197 -6.929 1.00 1.00 H new ATOM 458 N CYS A 31 10.767 -3.738 -5.664 1.00 1.00 N ATOM 459 CA CYS A 31 9.733 -3.187 -6.527 1.00 1.00 C ATOM 460 C CYS A 31 10.365 -2.380 -7.654 1.00 1.00 C ATOM 461 O CYS A 31 11.060 -1.394 -7.409 1.00 1.00 O ATOM 462 CB CYS A 31 8.796 -2.303 -5.711 1.00 1.00 C ATOM 463 SG CYS A 31 7.924 -3.219 -4.426 1.00 1.00 S ATOM 0 H CYS A 31 10.843 -3.281 -4.755 1.00 1.00 H new ATOM 0 HA CYS A 31 9.160 -4.006 -6.962 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.370 -1.498 -5.252 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.069 -1.838 -6.377 1.00 1.00 H new ATOM 468 N GLN A 32 10.127 -2.808 -8.890 1.00 1.00 N ATOM 469 CA GLN A 32 10.679 -2.125 -10.055 1.00 1.00 C ATOM 470 C GLN A 32 9.728 -2.240 -11.239 1.00 1.00 C ATOM 471 O GLN A 32 9.192 -3.313 -11.515 1.00 1.00 O ATOM 472 CB GLN A 32 12.033 -2.726 -10.418 1.00 1.00 C ATOM 473 CG GLN A 32 13.086 -2.399 -9.362 1.00 1.00 C ATOM 474 CD GLN A 32 14.418 -3.039 -9.730 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.725 -3.223 -10.908 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.211 -3.380 -8.721 1.00 1.00 N ATOM 0 H GLN A 32 9.556 -3.624 -9.111 1.00 1.00 H new ATOM 0 HA GLN A 32 10.808 -1.071 -9.811 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.938 -3.807 -10.518 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.355 -2.344 -11.387 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.204 -1.319 -9.279 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.758 -2.760 -8.387 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.916 -3.209 -7.760 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.115 -3.813 -8.907 1.00 1.00 H new ATOM 485 N SER A 33 9.523 -1.128 -11.938 1.00 1.00 N ATOM 486 CA SER A 33 8.637 -1.101 -13.095 1.00 1.00 C ATOM 487 C SER A 33 9.038 -2.180 -14.092 1.00 1.00 C ATOM 488 O SER A 33 10.096 -2.100 -14.717 1.00 1.00 O ATOM 489 CB SER A 33 8.694 0.271 -13.757 1.00 1.00 C ATOM 490 OG SER A 33 9.859 0.383 -14.562 1.00 1.00 O ATOM 0 H SER A 33 9.960 -0.232 -11.722 1.00 1.00 H new ATOM 0 HA SER A 33 7.617 -1.295 -12.764 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.805 0.424 -14.369 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.694 1.050 -12.995 1.00 1.00 H new ATOM 0 HG SER A 33 10.421 -0.410 -14.436 1.00 1.00 H new ATOM 496 N THR A 34 8.188 -3.190 -14.234 1.00 1.00 N ATOM 497 CA THR A 34 8.449 -4.291 -15.150 1.00 1.00 C ATOM 498 C THR A 34 7.883 -3.985 -16.528 1.00 1.00 C ATOM 499 O THR A 34 6.929 -3.218 -16.663 1.00 1.00 O ATOM 500 CB THR A 34 7.829 -5.575 -14.606 1.00 1.00 C ATOM 501 OG1 THR A 34 6.422 -5.426 -14.497 1.00 1.00 O ATOM 502 CG2 THR A 34 8.424 -5.929 -13.247 1.00 1.00 C ATOM 0 H THR A 34 7.308 -3.268 -13.723 1.00 1.00 H new ATOM 0 HA THR A 34 9.527 -4.422 -15.240 1.00 1.00 H new ATOM 0 HB THR A 34 8.050 -6.386 -15.300 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.031 -6.255 -14.149 1.00 1.00 H new ATOM 0 HG21 THR A 34 7.968 -6.848 -12.878 1.00 1.00 H new ATOM 0 HG22 THR A 34 9.500 -6.073 -13.347 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.230 -5.120 -12.543 1.00 1.00 H new ATOM 510 N ILE A 35 8.477 -4.589 -17.551 1.00 1.00 N ATOM 511 CA ILE A 35 8.034 -4.385 -18.922 1.00 1.00 C ATOM 512 C ILE A 35 6.595 -4.856 -19.082 1.00 1.00 C ATOM 513 O ILE A 35 5.783 -4.192 -19.724 1.00 1.00 O ATOM 514 CB ILE A 35 8.952 -5.139 -19.877 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.272 -4.391 -20.030 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.289 -5.328 -21.237 1.00 1.00 C ATOM 517 CD1 ILE A 35 10.121 -3.204 -20.977 1.00 1.00 C ATOM 0 H ILE A 35 9.268 -5.225 -17.455 1.00 1.00 H new ATOM 0 HA ILE A 35 8.077 -3.322 -19.159 1.00 1.00 H new ATOM 0 HB ILE A 35 9.148 -6.126 -19.458 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.611 -4.042 -19.055 1.00 1.00 H new ATOM 0 HG13 ILE A 35 11.036 -5.069 -20.410 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.965 -5.869 -21.899 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.367 -5.897 -21.116 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.060 -4.354 -21.669 1.00 1.00 H new ATOM 0 HD11 ILE A 35 11.077 -2.688 -21.069 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.805 -3.559 -21.958 1.00 1.00 H new ATOM 0 HD13 ILE A 35 9.373 -2.516 -20.582 1.00 1.00 H new ATOM 529 N SER A 36 6.283 -6.004 -18.489 1.00 1.00 N ATOM 530 CA SER A 36 4.938 -6.555 -18.559 1.00 1.00 C ATOM 531 C SER A 36 3.957 -5.604 -17.889 1.00 1.00 C ATOM 532 O SER A 36 2.748 -5.681 -18.111 1.00 1.00 O ATOM 533 CB SER A 36 4.899 -7.915 -17.875 1.00 1.00 C ATOM 534 OG SER A 36 4.810 -7.757 -16.466 1.00 1.00 O ATOM 0 H SER A 36 6.944 -6.569 -17.956 1.00 1.00 H new ATOM 0 HA SER A 36 4.655 -6.678 -19.604 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.046 -8.488 -18.238 1.00 1.00 H new ATOM 0 HB3 SER A 36 5.795 -8.483 -18.128 1.00 1.00 H new ATOM 0 HG SER A 36 4.784 -8.639 -16.039 1.00 1.00 H new ATOM 540 N ALA A 37 4.490 -4.701 -17.070 1.00 1.00 N ATOM 541 CA ALA A 37 3.672 -3.724 -16.364 1.00 1.00 C ATOM 542 C ALA A 37 2.964 -2.819 -17.362 1.00 1.00 C ATOM 543 O ALA A 37 1.976 -2.164 -17.031 1.00 1.00 O ATOM 544 CB ALA A 37 4.545 -2.892 -15.429 1.00 1.00 C ATOM 0 H ALA A 37 5.489 -4.627 -16.880 1.00 1.00 H new ATOM 0 HA ALA A 37 2.923 -4.250 -15.772 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.926 -2.164 -14.905 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.028 -3.547 -14.704 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.306 -2.370 -16.010 1.00 1.00 H new ATOM 550 N LEU A 38 3.473 -2.794 -18.590 1.00 1.00 N ATOM 551 CA LEU A 38 2.893 -1.981 -19.647 1.00 1.00 C ATOM 552 C LEU A 38 1.469 -2.436 -19.926 1.00 1.00 C ATOM 553 O LEU A 38 0.575 -1.619 -20.149 1.00 1.00 O ATOM 554 CB LEU A 38 3.738 -2.099 -20.909 1.00 1.00 C ATOM 555 CG LEU A 38 5.128 -1.503 -20.703 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.045 -1.861 -21.867 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.039 0.012 -20.542 1.00 1.00 C ATOM 0 H LEU A 38 4.291 -3.332 -18.876 1.00 1.00 H new ATOM 0 HA LEU A 38 2.874 -0.938 -19.329 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.828 -3.148 -21.192 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.239 -1.588 -21.732 1.00 1.00 H new ATOM 0 HG LEU A 38 5.550 -1.925 -19.791 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.031 -1.427 -21.701 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.134 -2.945 -21.940 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.627 -1.468 -22.794 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.038 0.422 -20.396 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.595 0.448 -21.437 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.419 0.250 -19.677 1.00 1.00 H new ATOM 569 N TRP A 39 1.263 -3.748 -19.902 1.00 1.00 N ATOM 570 CA TRP A 39 -0.054 -4.321 -20.142 1.00 1.00 C ATOM 571 C TRP A 39 -1.026 -3.829 -19.079 1.00 1.00 C ATOM 572 O TRP A 39 -2.241 -3.834 -19.276 1.00 1.00 O ATOM 573 CB TRP A 39 0.026 -5.846 -20.115 1.00 1.00 C ATOM 574 CG TRP A 39 1.332 -6.365 -20.638 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.946 -7.539 -20.295 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.193 -5.725 -21.605 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.118 -7.643 -20.992 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.300 -6.561 -21.796 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.131 -4.530 -22.323 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.326 -6.235 -22.670 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.154 -4.198 -23.200 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.242 -5.043 -23.372 1.00 1.00 C ATOM 0 H TRP A 39 1.994 -4.435 -19.718 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.409 -4.007 -21.124 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.116 -6.195 -19.092 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.789 -6.259 -20.709 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.567 -8.264 -19.590 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.768 -8.426 -20.919 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.289 -3.865 -22.197 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.171 -6.895 -22.801 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.103 -3.273 -23.754 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.029 -4.769 -24.059 1.00 1.00 H new ATOM 593 N LYS A 40 -0.473 -3.395 -17.950 1.00 1.00 N ATOM 594 CA LYS A 40 -1.270 -2.885 -16.842 1.00 1.00 C ATOM 595 C LYS A 40 -0.791 -1.491 -16.459 1.00 1.00 C ATOM 596 O LYS A 40 -0.718 -1.149 -15.279 1.00 1.00 O ATOM 597 CB LYS A 40 -1.155 -3.822 -15.643 1.00 1.00 C ATOM 598 CG LYS A 40 0.305 -4.143 -15.333 1.00 1.00 C ATOM 599 CD LYS A 40 0.420 -5.187 -14.225 1.00 1.00 C ATOM 600 CE LYS A 40 0.001 -4.609 -12.877 1.00 1.00 C ATOM 601 NZ LYS A 40 -0.850 -5.569 -12.118 1.00 1.00 N ATOM 0 H LYS A 40 0.533 -3.387 -17.779 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.314 -2.831 -17.150 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.622 -3.362 -14.772 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.698 -4.745 -15.846 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.798 -4.509 -16.233 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.824 -3.233 -15.033 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.206 -6.047 -14.465 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.447 -5.547 -14.166 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.888 -4.364 -12.292 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -0.545 -3.679 -13.032 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -1.119 -5.148 -11.206 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -1.707 -5.783 -12.667 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -0.318 -6.447 -11.951 1.00 1.00 H new ATOM 615 N LYS A 41 -0.457 -0.693 -17.470 1.00 1.00 N ATOM 616 CA LYS A 41 0.027 0.667 -17.255 1.00 1.00 C ATOM 617 C LYS A 41 -0.655 1.298 -16.048 1.00 1.00 C ATOM 618 O LYS A 41 -1.856 1.565 -16.068 1.00 1.00 O ATOM 619 CB LYS A 41 -0.228 1.513 -18.500 1.00 1.00 C ATOM 620 CG LYS A 41 1.069 2.115 -19.031 1.00 1.00 C ATOM 621 CD LYS A 41 1.297 3.517 -18.474 1.00 1.00 C ATOM 622 CE LYS A 41 2.584 3.585 -17.657 1.00 1.00 C ATOM 623 NZ LYS A 41 2.633 4.823 -16.828 1.00 1.00 N ATOM 0 H LYS A 41 -0.513 -0.967 -18.451 1.00 1.00 H new ATOM 0 HA LYS A 41 1.099 0.626 -17.062 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.690 0.898 -19.273 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.932 2.310 -18.263 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.908 1.473 -18.761 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.035 2.155 -20.120 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.346 4.233 -19.294 1.00 1.00 H new ATOM 0 HD3 LYS A 41 0.451 3.805 -17.849 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.655 2.709 -17.012 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.444 3.558 -18.326 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 3.519 4.842 -16.284 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.589 5.657 -17.447 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 1.825 4.835 -16.174 1.00 1.00 H new ATOM 637 N CYS A 42 0.124 1.537 -14.997 1.00 1.00 N ATOM 638 CA CYS A 42 -0.395 2.140 -13.774 1.00 1.00 C ATOM 639 C CYS A 42 -1.274 3.339 -14.107 1.00 1.00 C ATOM 640 O CYS A 42 -1.058 3.958 -15.170 1.00 0.00 O ATOM 641 CB CYS A 42 0.765 2.575 -12.881 1.00 1.00 C ATOM 642 SG CYS A 42 0.254 2.880 -11.180 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.178 3.656 -13.306 1.00 0.00 O ATOM 0 H CYS A 42 1.121 1.321 -14.968 1.00 1.00 H new ATOM 0 HA CYS A 42 -0.998 1.402 -13.245 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.536 1.805 -12.892 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.213 3.481 -13.290 1.00 1.00 H new TER 648 CYS A 42