USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 Single : A 1 VAL N :NH3+ -118:sc= -1.22 (180deg=-1.37) USER MOD Single : A 6 ASN : amide:sc= -2.02! K(o=-2!,f=-1.4) USER MOD Single : A 8 HIS : no HD1:sc= -0.374 X(o=-0.37,f=0) USER MOD Single : A 11 MET CE :methyl 138:sc= -0.192 (180deg=-1.16) USER MOD Single : A 13 GLN : amide:sc= -4.59! C(o=-4.6!,f=-5.2!) USER MOD Single : A 14 GLN : amide:sc= -3.38! K(o=-3.4!,f=-1.8) USER MOD Single : A 17 HIS : no HD1:sc= -2.7 X(o=-2.7,f=-3.1!) USER MOD Single : A 19 GLN : amide:sc= -1.16! K(o=-1.2!,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.115 USER MOD Single : A 23 LYS NZ :NH3+ 138:sc= -0.173 (180deg=-1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= -1.01 (180deg=-1.01) USER MOD Single : A 27 HIS : no HD1:sc= -1.22 K(o=-1.2,f=0.084) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -152:sc= -0.3 (180deg=-1.57!) USER MOD Single : A 31 LYS NZ :NH3+ -166:sc= -1.1 (180deg=-1.66) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.486 11.773 3.136 1.00 1.00 N ATOM 2 CA VAL A 1 -2.184 11.401 3.758 1.00 1.00 C ATOM 3 C VAL A 1 -1.733 10.037 3.237 1.00 1.00 C ATOM 4 O VAL A 1 -1.616 9.824 2.047 1.00 1.00 O ATOM 5 CB VAL A 1 -2.351 11.339 5.275 1.00 1.00 C ATOM 6 CG1 VAL A 1 -2.788 12.712 5.787 1.00 1.00 C ATOM 7 CG2 VAL A 1 -3.416 10.295 5.629 1.00 1.00 C ATOM 0 H1 VAL A 1 -3.368 12.642 2.577 1.00 1.00 H new ATOM 0 H2 VAL A 1 -3.807 11.003 2.515 1.00 1.00 H new ATOM 0 H3 VAL A 1 -4.193 11.934 3.881 1.00 1.00 H new ATOM 0 HA VAL A 1 -1.432 12.148 3.501 1.00 1.00 H new ATOM 0 HB VAL A 1 -1.405 11.060 5.739 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -2.909 12.675 6.870 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -2.031 13.453 5.532 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -3.736 12.988 5.325 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -3.536 10.250 6.711 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -4.365 10.573 5.170 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -3.106 9.318 5.257 1.00 1.00 H new ATOM 16 N CYS A 2 -1.473 9.110 4.122 1.00 1.00 N ATOM 17 CA CYS A 2 -1.024 7.759 3.684 1.00 1.00 C ATOM 18 C CYS A 2 -1.988 6.702 4.234 1.00 1.00 C ATOM 19 O CYS A 2 -2.253 6.654 5.419 1.00 1.00 O ATOM 20 CB CYS A 2 0.380 7.503 4.240 1.00 1.00 C ATOM 21 SG CYS A 2 0.301 7.445 6.047 1.00 1.00 S ATOM 0 H CYS A 2 -1.553 9.233 5.131 1.00 1.00 H new ATOM 0 HA CYS A 2 -1.009 7.705 2.595 1.00 1.00 H new ATOM 0 HB2 CYS A 2 0.773 6.564 3.851 1.00 1.00 H new ATOM 0 HB3 CYS A 2 1.061 8.291 3.919 1.00 1.00 H new ATOM 26 N GLU A 3 -2.518 5.855 3.390 1.00 1.00 N ATOM 27 CA GLU A 3 -3.463 4.809 3.884 1.00 1.00 C ATOM 28 C GLU A 3 -3.613 3.708 2.835 1.00 1.00 C ATOM 29 O GLU A 3 -3.344 3.903 1.668 1.00 1.00 O ATOM 30 CB GLU A 3 -4.828 5.443 4.173 1.00 1.00 C ATOM 31 CG GLU A 3 -5.605 5.613 2.865 1.00 1.00 C ATOM 32 CD GLU A 3 -6.901 6.382 3.134 1.00 1.00 C ATOM 33 OE1 GLU A 3 -7.167 6.676 4.290 1.00 1.00 O ATOM 34 OE2 GLU A 3 -7.607 6.663 2.179 1.00 1.00 O ATOM 0 H GLU A 3 -2.339 5.842 2.386 1.00 1.00 H new ATOM 0 HA GLU A 3 -3.068 4.373 4.802 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -5.392 4.816 4.864 1.00 1.00 H new ATOM 0 HB3 GLU A 3 -4.695 6.411 4.657 1.00 1.00 H new ATOM 0 HG2 GLU A 3 -4.997 6.149 2.136 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -5.832 4.637 2.435 1.00 1.00 H new ATOM 41 N ASP A 4 -4.043 2.544 3.242 1.00 1.00 N ATOM 42 CA ASP A 4 -4.203 1.430 2.269 1.00 1.00 C ATOM 43 C ASP A 4 -5.290 1.763 1.243 1.00 1.00 C ATOM 44 O ASP A 4 -6.423 2.035 1.582 1.00 1.00 O ATOM 45 CB ASP A 4 -4.587 0.152 3.016 1.00 1.00 C ATOM 46 CG ASP A 4 -5.843 0.400 3.853 1.00 1.00 C ATOM 47 OD1 ASP A 4 -6.439 1.450 3.696 1.00 1.00 O ATOM 48 OD2 ASP A 4 -6.185 -0.467 4.639 1.00 1.00 O ATOM 0 H ASP A 4 -4.290 2.318 4.206 1.00 1.00 H new ATOM 0 HA ASP A 4 -3.258 1.285 1.746 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -4.765 -0.656 2.306 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -3.766 -0.165 3.660 1.00 1.00 H new ATOM 53 N LEU A 5 -4.948 1.728 -0.017 1.00 1.00 N ATOM 54 CA LEU A 5 -5.958 2.025 -1.071 1.00 1.00 C ATOM 55 C LEU A 5 -6.857 0.804 -1.267 1.00 1.00 C ATOM 56 O LEU A 5 -8.051 0.924 -1.463 1.00 1.00 O ATOM 57 CB LEU A 5 -5.243 2.352 -2.386 1.00 1.00 C ATOM 58 CG LEU A 5 -4.444 3.650 -2.226 1.00 1.00 C ATOM 59 CD1 LEU A 5 -3.764 4.005 -3.549 1.00 1.00 C ATOM 60 CD2 LEU A 5 -5.390 4.784 -1.832 1.00 1.00 C ATOM 0 H LEU A 5 -4.014 1.507 -0.361 1.00 1.00 H new ATOM 0 HA LEU A 5 -6.564 2.879 -0.767 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -4.577 1.535 -2.663 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.970 2.457 -3.191 1.00 1.00 H new ATOM 0 HG LEU A 5 -3.688 3.512 -1.453 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -3.197 4.928 -3.430 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -3.089 3.200 -3.839 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.520 4.140 -4.322 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -4.823 5.708 -1.718 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.144 4.915 -2.608 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -5.878 4.539 -0.889 1.00 1.00 H new ATOM 72 N ASN A 6 -6.289 -0.368 -1.214 1.00 1.00 N ATOM 73 CA ASN A 6 -7.102 -1.602 -1.396 1.00 1.00 C ATOM 74 C ASN A 6 -7.356 -2.252 -0.035 1.00 1.00 C ATOM 75 O ASN A 6 -6.475 -2.336 0.795 1.00 1.00 O ATOM 76 CB ASN A 6 -6.337 -2.576 -2.293 1.00 1.00 C ATOM 77 CG ASN A 6 -6.766 -2.382 -3.748 1.00 1.00 C ATOM 78 OD1 ASN A 6 -7.940 -2.432 -4.058 1.00 1.00 O ATOM 79 ND2 ASN A 6 -5.857 -2.162 -4.659 1.00 1.00 N ATOM 0 H ASN A 6 -5.294 -0.525 -1.052 1.00 1.00 H new ATOM 0 HA ASN A 6 -8.057 -1.349 -1.857 1.00 1.00 H new ATOM 0 HB2 ASN A 6 -5.264 -2.410 -2.195 1.00 1.00 H new ATOM 0 HB3 ASN A 6 -6.531 -3.602 -1.980 1.00 1.00 H new ATOM 0 HD21 ASN A 6 -6.132 -2.032 -5.633 1.00 1.00 H new ATOM 0 HD22 ASN A 6 -4.872 -2.120 -4.397 1.00 1.00 H new ATOM 86 N ALA A 7 -8.554 -2.715 0.199 1.00 1.00 N ATOM 87 CA ALA A 7 -8.856 -3.361 1.505 1.00 1.00 C ATOM 88 C ALA A 7 -8.037 -4.647 1.641 1.00 1.00 C ATOM 89 O ALA A 7 -7.774 -5.117 2.731 1.00 1.00 O ATOM 90 CB ALA A 7 -10.349 -3.690 1.579 1.00 1.00 C ATOM 0 H ALA A 7 -9.334 -2.673 -0.457 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.596 -2.681 2.316 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -10.570 -4.163 2.536 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -10.929 -2.772 1.486 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -10.612 -4.370 0.769 1.00 1.00 H new ATOM 96 N HIS A 8 -7.632 -5.218 0.541 1.00 1.00 N ATOM 97 CA HIS A 8 -6.830 -6.474 0.594 1.00 1.00 C ATOM 98 C HIS A 8 -5.360 -6.136 0.839 1.00 1.00 C ATOM 99 O HIS A 8 -4.495 -6.989 0.770 1.00 1.00 O ATOM 100 CB HIS A 8 -6.973 -7.217 -0.734 1.00 1.00 C ATOM 101 CG HIS A 8 -8.393 -7.683 -0.892 1.00 1.00 C ATOM 102 ND1 HIS A 8 -8.932 -8.012 -2.127 1.00 1.00 N ATOM 103 CD2 HIS A 8 -9.397 -7.888 0.022 1.00 1.00 C ATOM 104 CE1 HIS A 8 -10.208 -8.393 -1.924 1.00 1.00 C ATOM 105 NE2 HIS A 8 -10.537 -8.335 -0.634 1.00 1.00 N ATOM 0 H HIS A 8 -7.823 -4.867 -0.398 1.00 1.00 H new ATOM 0 HA HIS A 8 -7.191 -7.104 1.407 1.00 1.00 H new ATOM 0 HB2 HIS A 8 -6.699 -6.563 -1.561 1.00 1.00 H new ATOM 0 HB3 HIS A 8 -6.293 -8.069 -0.762 1.00 1.00 H new ATOM 0 HD2 HIS A 8 -9.313 -7.727 1.087 1.00 1.00 H new ATOM 0 HE1 HIS A 8 -10.880 -8.706 -2.709 1.00 1.00 H new ATOM 0 HE2 HIS A 8 -11.437 -8.570 -0.216 1.00 1.00 H new ATOM 113 N CYS A 9 -5.064 -4.897 1.127 1.00 1.00 N ATOM 114 CA CYS A 9 -3.647 -4.516 1.377 1.00 1.00 C ATOM 115 C CYS A 9 -3.045 -5.453 2.422 1.00 1.00 C ATOM 116 O CYS A 9 -1.946 -5.946 2.266 1.00 1.00 O ATOM 117 CB CYS A 9 -3.588 -3.077 1.890 1.00 1.00 C ATOM 118 SG CYS A 9 -3.477 -1.948 0.483 1.00 1.00 S ATOM 0 H CYS A 9 -5.740 -4.136 1.199 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.081 -4.594 0.449 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -4.475 -2.853 2.482 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.726 -2.947 2.545 1.00 1.00 H new ATOM 123 N GLU A 10 -3.758 -5.715 3.483 1.00 1.00 N ATOM 124 CA GLU A 10 -3.224 -6.633 4.525 1.00 1.00 C ATOM 125 C GLU A 10 -3.034 -8.021 3.908 1.00 1.00 C ATOM 126 O GLU A 10 -2.073 -8.714 4.177 1.00 1.00 O ATOM 127 CB GLU A 10 -4.220 -6.721 5.682 1.00 1.00 C ATOM 128 CG GLU A 10 -3.590 -7.491 6.845 1.00 1.00 C ATOM 129 CD GLU A 10 -4.616 -7.642 7.968 1.00 1.00 C ATOM 130 OE1 GLU A 10 -5.742 -7.216 7.778 1.00 1.00 O ATOM 131 OE2 GLU A 10 -4.258 -8.182 9.004 1.00 1.00 O ATOM 0 H GLU A 10 -4.685 -5.333 3.672 1.00 1.00 H new ATOM 0 HA GLU A 10 -2.270 -6.259 4.898 1.00 1.00 H new ATOM 0 HB2 GLU A 10 -4.504 -5.720 6.007 1.00 1.00 H new ATOM 0 HB3 GLU A 10 -5.131 -7.220 5.353 1.00 1.00 H new ATOM 0 HG2 GLU A 10 -3.256 -8.472 6.508 1.00 1.00 H new ATOM 0 HG3 GLU A 10 -2.709 -6.963 7.211 1.00 1.00 H new ATOM 138 N MET A 11 -3.951 -8.421 3.073 1.00 1.00 N ATOM 139 CA MET A 11 -3.847 -9.751 2.421 1.00 1.00 C ATOM 140 C MET A 11 -2.578 -9.817 1.570 1.00 1.00 C ATOM 141 O MET A 11 -1.965 -10.854 1.428 1.00 1.00 O ATOM 142 CB MET A 11 -5.069 -9.964 1.528 1.00 1.00 C ATOM 143 CG MET A 11 -6.324 -10.014 2.402 1.00 1.00 C ATOM 144 SD MET A 11 -7.752 -10.461 1.387 1.00 1.00 S ATOM 145 CE MET A 11 -7.293 -12.188 1.093 1.00 1.00 C ATOM 0 H MET A 11 -4.774 -7.877 2.814 1.00 1.00 H new ATOM 0 HA MET A 11 -3.804 -10.527 3.185 1.00 1.00 H new ATOM 0 HB2 MET A 11 -5.149 -9.156 0.801 1.00 1.00 H new ATOM 0 HB3 MET A 11 -4.966 -10.891 0.964 1.00 1.00 H new ATOM 0 HG2 MET A 11 -6.193 -10.741 3.203 1.00 1.00 H new ATOM 0 HG3 MET A 11 -6.489 -9.046 2.874 1.00 1.00 H new ATOM 0 HE1 MET A 11 -8.177 -12.820 1.183 1.00 1.00 H new ATOM 0 HE2 MET A 11 -6.876 -12.288 0.091 1.00 1.00 H new ATOM 0 HE3 MET A 11 -6.550 -12.497 1.828 1.00 1.00 H new ATOM 155 N TRP A 12 -2.195 -8.718 0.985 1.00 1.00 N ATOM 156 CA TRP A 12 -0.978 -8.718 0.122 1.00 1.00 C ATOM 157 C TRP A 12 0.284 -8.476 0.957 1.00 1.00 C ATOM 158 O TRP A 12 1.305 -9.100 0.743 1.00 1.00 O ATOM 159 CB TRP A 12 -1.114 -7.613 -0.926 1.00 1.00 C ATOM 160 CG TRP A 12 -2.411 -7.760 -1.657 1.00 1.00 C ATOM 161 CD1 TRP A 12 -3.121 -8.909 -1.774 1.00 1.00 C ATOM 162 CD2 TRP A 12 -3.167 -6.738 -2.369 1.00 1.00 C ATOM 163 NE1 TRP A 12 -4.257 -8.657 -2.520 1.00 1.00 N ATOM 164 CE2 TRP A 12 -4.332 -7.334 -2.910 1.00 1.00 C ATOM 165 CE3 TRP A 12 -2.956 -5.369 -2.599 1.00 1.00 C ATOM 166 CZ2 TRP A 12 -5.254 -6.594 -3.653 1.00 1.00 C ATOM 167 CZ3 TRP A 12 -3.881 -4.620 -3.345 1.00 1.00 C ATOM 168 CH2 TRP A 12 -5.028 -5.232 -3.871 1.00 1.00 C ATOM 0 H TRP A 12 -2.670 -7.819 1.066 1.00 1.00 H new ATOM 0 HA TRP A 12 -0.888 -9.691 -0.362 1.00 1.00 H new ATOM 0 HB2 TRP A 12 -1.067 -6.636 -0.445 1.00 1.00 H new ATOM 0 HB3 TRP A 12 -0.283 -7.663 -1.629 1.00 1.00 H new ATOM 0 HD1 TRP A 12 -2.844 -9.864 -1.353 1.00 1.00 H new ATOM 0 HE1 TRP A 12 -4.955 -9.363 -2.754 1.00 1.00 H new ATOM 0 HE3 TRP A 12 -2.076 -4.888 -2.199 1.00 1.00 H new ATOM 0 HZ2 TRP A 12 -6.135 -7.071 -4.056 1.00 1.00 H new ATOM 0 HZ3 TRP A 12 -3.708 -3.567 -3.514 1.00 1.00 H new ATOM 0 HH2 TRP A 12 -5.736 -4.651 -4.444 1.00 1.00 H new ATOM 179 N GLN A 13 0.239 -7.575 1.899 1.00 1.00 N ATOM 180 CA GLN A 13 1.451 -7.307 2.726 1.00 1.00 C ATOM 181 C GLN A 13 1.733 -8.506 3.630 1.00 1.00 C ATOM 182 O GLN A 13 2.870 -8.833 3.907 1.00 1.00 O ATOM 183 CB GLN A 13 1.225 -6.057 3.575 1.00 1.00 C ATOM 184 CG GLN A 13 0.465 -6.428 4.850 1.00 1.00 C ATOM 185 CD GLN A 13 1.450 -6.927 5.906 1.00 1.00 C ATOM 186 OE1 GLN A 13 2.568 -6.457 5.983 1.00 1.00 O ATOM 187 NE2 GLN A 13 1.081 -7.867 6.734 1.00 1.00 N ATOM 0 H GLN A 13 -0.581 -7.014 2.132 1.00 1.00 H new ATOM 0 HA GLN A 13 2.308 -7.145 2.072 1.00 1.00 H new ATOM 0 HB2 GLN A 13 2.182 -5.602 3.830 1.00 1.00 H new ATOM 0 HB3 GLN A 13 0.661 -5.317 3.007 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -0.079 -5.562 5.226 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -0.274 -7.200 4.634 1.00 1.00 H new ATOM 0 HE21 GLN A 13 0.143 -8.263 6.671 1.00 1.00 H new ATOM 0 HE22 GLN A 13 1.731 -8.205 7.444 1.00 1.00 H new ATOM 196 N GLN A 14 0.708 -9.169 4.088 1.00 1.00 N ATOM 197 CA GLN A 14 0.924 -10.345 4.967 1.00 1.00 C ATOM 198 C GLN A 14 1.645 -11.426 4.170 1.00 1.00 C ATOM 199 O GLN A 14 2.400 -12.214 4.706 1.00 1.00 O ATOM 200 CB GLN A 14 -0.421 -10.872 5.471 1.00 1.00 C ATOM 201 CG GLN A 14 -1.122 -11.665 4.370 1.00 1.00 C ATOM 202 CD GLN A 14 -2.566 -11.936 4.794 1.00 1.00 C ATOM 203 OE1 GLN A 14 -3.070 -13.028 4.620 1.00 1.00 O ATOM 204 NE2 GLN A 14 -3.256 -10.975 5.349 1.00 1.00 N ATOM 0 H GLN A 14 -0.267 -8.946 3.890 1.00 1.00 H new ATOM 0 HA GLN A 14 1.528 -10.059 5.828 1.00 1.00 H new ATOM 0 HB2 GLN A 14 -0.267 -11.506 6.344 1.00 1.00 H new ATOM 0 HB3 GLN A 14 -1.050 -10.040 5.787 1.00 1.00 H new ATOM 0 HG2 GLN A 14 -1.103 -11.107 3.434 1.00 1.00 H new ATOM 0 HG3 GLN A 14 -0.599 -12.605 4.192 1.00 1.00 H new ATOM 0 HE21 GLN A 14 -2.830 -10.059 5.494 1.00 1.00 H new ATOM 0 HE22 GLN A 14 -4.220 -11.140 5.637 1.00 1.00 H new ATOM 213 N LEU A 15 1.430 -11.458 2.885 1.00 1.00 N ATOM 214 CA LEU A 15 2.114 -12.472 2.044 1.00 1.00 C ATOM 215 C LEU A 15 3.482 -11.933 1.625 1.00 1.00 C ATOM 216 O LEU A 15 4.291 -12.639 1.056 1.00 1.00 O ATOM 217 CB LEU A 15 1.266 -12.754 0.807 1.00 1.00 C ATOM 218 CG LEU A 15 -0.064 -13.370 1.234 1.00 1.00 C ATOM 219 CD1 LEU A 15 -0.914 -13.643 -0.005 1.00 1.00 C ATOM 220 CD2 LEU A 15 0.206 -14.686 1.971 1.00 1.00 C ATOM 0 H LEU A 15 0.809 -10.824 2.382 1.00 1.00 H new ATOM 0 HA LEU A 15 2.246 -13.396 2.607 1.00 1.00 H new ATOM 0 HB2 LEU A 15 1.091 -11.831 0.254 1.00 1.00 H new ATOM 0 HB3 LEU A 15 1.795 -13.432 0.137 1.00 1.00 H new ATOM 0 HG LEU A 15 -0.595 -12.684 1.894 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -1.865 -14.083 0.296 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -1.098 -12.708 -0.533 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -0.387 -14.334 -0.663 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -0.740 -15.131 2.279 1.00 1.00 H new ATOM 0 HD22 LEU A 15 0.732 -15.373 1.308 1.00 1.00 H new ATOM 0 HD23 LEU A 15 0.819 -14.491 2.851 1.00 1.00 H new ATOM 232 N GLY A 16 3.752 -10.693 1.923 1.00 1.00 N ATOM 233 CA GLY A 16 5.077 -10.112 1.566 1.00 1.00 C ATOM 234 C GLY A 16 5.005 -9.368 0.229 1.00 1.00 C ATOM 235 O GLY A 16 6.018 -9.029 -0.350 1.00 1.00 O ATOM 0 H GLY A 16 3.113 -10.056 2.398 1.00 1.00 H new ATOM 0 HA2 GLY A 16 5.402 -9.428 2.350 1.00 1.00 H new ATOM 0 HA3 GLY A 16 5.822 -10.905 1.506 1.00 1.00 H new ATOM 239 N HIS A 17 3.833 -9.095 -0.267 1.00 1.00 N ATOM 240 CA HIS A 17 3.741 -8.363 -1.561 1.00 1.00 C ATOM 241 C HIS A 17 4.618 -7.110 -1.486 1.00 1.00 C ATOM 242 O HIS A 17 5.159 -6.660 -2.478 1.00 1.00 O ATOM 243 CB HIS A 17 2.292 -7.965 -1.832 1.00 1.00 C ATOM 244 CG HIS A 17 1.531 -9.168 -2.321 1.00 1.00 C ATOM 245 ND1 HIS A 17 0.540 -9.070 -3.287 1.00 1.00 N ATOM 246 CD2 HIS A 17 1.606 -10.498 -1.993 1.00 1.00 C ATOM 247 CE1 HIS A 17 0.062 -10.309 -3.507 1.00 1.00 C ATOM 248 NE2 HIS A 17 0.678 -11.212 -2.744 1.00 1.00 N ATOM 0 H HIS A 17 2.941 -9.344 0.162 1.00 1.00 H new ATOM 0 HA HIS A 17 4.085 -9.006 -2.371 1.00 1.00 H new ATOM 0 HB2 HIS A 17 1.834 -7.575 -0.923 1.00 1.00 H new ATOM 0 HB3 HIS A 17 2.254 -7.169 -2.576 1.00 1.00 H new ATOM 0 HD2 HIS A 17 2.280 -10.924 -1.265 1.00 1.00 H new ATOM 0 HE1 HIS A 17 -0.722 -10.542 -4.213 1.00 1.00 H new ATOM 0 HE2 HIS A 17 0.505 -12.217 -2.717 1.00 1.00 H new ATOM 256 N CYS A 18 4.778 -6.556 -0.314 1.00 1.00 N ATOM 257 CA CYS A 18 5.641 -5.351 -0.173 1.00 1.00 C ATOM 258 C CYS A 18 7.093 -5.799 -0.242 1.00 1.00 C ATOM 259 O CYS A 18 7.933 -5.162 -0.845 1.00 1.00 O ATOM 260 CB CYS A 18 5.389 -4.690 1.185 1.00 1.00 C ATOM 261 SG CYS A 18 4.084 -3.449 1.025 1.00 1.00 S ATOM 0 H CYS A 18 4.348 -6.886 0.550 1.00 1.00 H new ATOM 0 HA CYS A 18 5.418 -4.637 -0.966 1.00 1.00 H new ATOM 0 HB2 CYS A 18 5.101 -5.443 1.919 1.00 1.00 H new ATOM 0 HB3 CYS A 18 6.305 -4.224 1.549 1.00 1.00 H new ATOM 266 N GLN A 19 7.386 -6.909 0.371 1.00 1.00 N ATOM 267 CA GLN A 19 8.772 -7.433 0.347 1.00 1.00 C ATOM 268 C GLN A 19 9.075 -7.988 -1.045 1.00 1.00 C ATOM 269 O GLN A 19 10.198 -7.963 -1.510 1.00 1.00 O ATOM 270 CB GLN A 19 8.904 -8.550 1.383 1.00 1.00 C ATOM 271 CG GLN A 19 10.373 -8.935 1.535 1.00 1.00 C ATOM 272 CD GLN A 19 10.502 -10.036 2.588 1.00 1.00 C ATOM 273 OE1 GLN A 19 11.572 -10.575 2.793 1.00 1.00 O ATOM 274 NE2 GLN A 19 9.451 -10.391 3.273 1.00 1.00 N ATOM 0 H GLN A 19 6.718 -7.478 0.891 1.00 1.00 H new ATOM 0 HA GLN A 19 9.475 -6.634 0.581 1.00 1.00 H new ATOM 0 HB2 GLN A 19 8.503 -8.220 2.341 1.00 1.00 H new ATOM 0 HB3 GLN A 19 8.320 -9.417 1.074 1.00 1.00 H new ATOM 0 HG2 GLN A 19 10.771 -9.281 0.581 1.00 1.00 H new ATOM 0 HG3 GLN A 19 10.960 -8.065 1.829 1.00 1.00 H new ATOM 0 HE21 GLN A 19 8.553 -9.938 3.101 1.00 1.00 H new ATOM 0 HE22 GLN A 19 9.527 -11.121 3.981 1.00 1.00 H new ATOM 283 N TYR A 20 8.076 -8.510 -1.705 1.00 1.00 N ATOM 284 CA TYR A 20 8.294 -9.094 -3.058 1.00 1.00 C ATOM 285 C TYR A 20 7.893 -8.105 -4.158 1.00 1.00 C ATOM 286 O TYR A 20 8.592 -7.943 -5.138 1.00 1.00 O ATOM 287 CB TYR A 20 7.456 -10.367 -3.191 1.00 1.00 C ATOM 288 CG TYR A 20 7.973 -11.409 -2.230 1.00 1.00 C ATOM 289 CD1 TYR A 20 9.189 -12.052 -2.489 1.00 1.00 C ATOM 290 CD2 TYR A 20 7.239 -11.735 -1.084 1.00 1.00 C ATOM 291 CE1 TYR A 20 9.672 -13.022 -1.601 1.00 1.00 C ATOM 292 CE2 TYR A 20 7.723 -12.703 -0.195 1.00 1.00 C ATOM 293 CZ TYR A 20 8.939 -13.345 -0.454 1.00 1.00 C ATOM 294 OH TYR A 20 9.412 -14.302 0.421 1.00 1.00 O ATOM 0 H TYR A 20 7.116 -8.557 -1.363 1.00 1.00 H new ATOM 0 HA TYR A 20 9.354 -9.322 -3.173 1.00 1.00 H new ATOM 0 HB2 TYR A 20 6.409 -10.150 -2.981 1.00 1.00 H new ATOM 0 HB3 TYR A 20 7.505 -10.743 -4.213 1.00 1.00 H new ATOM 0 HD1 TYR A 20 9.755 -11.800 -3.374 1.00 1.00 H new ATOM 0 HD2 TYR A 20 6.300 -11.240 -0.885 1.00 1.00 H new ATOM 0 HE1 TYR A 20 10.609 -13.520 -1.802 1.00 1.00 H new ATOM 0 HE2 TYR A 20 7.158 -12.954 0.690 1.00 1.00 H new ATOM 0 HH TYR A 20 8.783 -14.404 1.165 1.00 1.00 H new ATOM 304 N SER A 21 6.766 -7.454 -4.020 1.00 1.00 N ATOM 305 CA SER A 21 6.329 -6.498 -5.081 1.00 1.00 C ATOM 306 C SER A 21 5.926 -5.159 -4.457 1.00 1.00 C ATOM 307 O SER A 21 4.766 -4.804 -4.432 1.00 1.00 O ATOM 308 CB SER A 21 5.130 -7.096 -5.828 1.00 1.00 C ATOM 309 OG SER A 21 5.070 -6.555 -7.144 1.00 1.00 O ATOM 0 H SER A 21 6.134 -7.542 -3.224 1.00 1.00 H new ATOM 0 HA SER A 21 7.154 -6.328 -5.773 1.00 1.00 H new ATOM 0 HB2 SER A 21 5.221 -8.181 -5.874 1.00 1.00 H new ATOM 0 HB3 SER A 21 4.207 -6.876 -5.291 1.00 1.00 H new ATOM 0 HG SER A 21 4.305 -6.939 -7.621 1.00 1.00 H new ATOM 315 N PRO A 22 6.885 -4.412 -3.969 1.00 1.00 N ATOM 316 CA PRO A 22 6.634 -3.078 -3.350 1.00 1.00 C ATOM 317 C PRO A 22 6.286 -2.022 -4.401 1.00 1.00 C ATOM 318 O PRO A 22 5.713 -0.992 -4.102 1.00 1.00 O ATOM 319 CB PRO A 22 7.960 -2.733 -2.673 1.00 1.00 C ATOM 320 CG PRO A 22 8.996 -3.496 -3.429 1.00 1.00 C ATOM 321 CD PRO A 22 8.315 -4.758 -3.956 1.00 1.00 C ATOM 0 HA PRO A 22 5.789 -3.101 -2.662 1.00 1.00 H new ATOM 0 HB2 PRO A 22 8.154 -1.661 -2.711 1.00 1.00 H new ATOM 0 HB3 PRO A 22 7.951 -3.018 -1.621 1.00 1.00 H new ATOM 0 HG2 PRO A 22 9.394 -2.899 -4.250 1.00 1.00 H new ATOM 0 HG3 PRO A 22 9.837 -3.751 -2.784 1.00 1.00 H new ATOM 0 HD2 PRO A 22 8.672 -5.018 -4.953 1.00 1.00 H new ATOM 0 HD3 PRO A 22 8.512 -5.616 -3.313 1.00 1.00 H new ATOM 329 N LYS A 23 6.645 -2.273 -5.627 1.00 1.00 N ATOM 330 CA LYS A 23 6.362 -1.300 -6.716 1.00 1.00 C ATOM 331 C LYS A 23 4.857 -1.040 -6.821 1.00 1.00 C ATOM 332 O LYS A 23 4.433 0.037 -7.192 1.00 1.00 O ATOM 333 CB LYS A 23 6.874 -1.869 -8.038 1.00 1.00 C ATOM 334 CG LYS A 23 8.396 -2.022 -7.966 1.00 1.00 C ATOM 335 CD LYS A 23 8.931 -2.511 -9.312 1.00 1.00 C ATOM 336 CE LYS A 23 10.437 -2.758 -9.204 1.00 1.00 C ATOM 337 NZ LYS A 23 10.705 -3.744 -8.118 1.00 1.00 N ATOM 0 H LYS A 23 7.128 -3.121 -5.924 1.00 1.00 H new ATOM 0 HA LYS A 23 6.865 -0.359 -6.494 1.00 1.00 H new ATOM 0 HB2 LYS A 23 6.409 -2.835 -8.236 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.602 -1.209 -8.861 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.855 -1.068 -7.707 1.00 1.00 H new ATOM 0 HG3 LYS A 23 8.663 -2.728 -7.180 1.00 1.00 H new ATOM 0 HD2 LYS A 23 8.422 -3.429 -9.606 1.00 1.00 H new ATOM 0 HD3 LYS A 23 8.728 -1.771 -10.086 1.00 1.00 H new ATOM 0 HE2 LYS A 23 10.823 -3.132 -10.152 1.00 1.00 H new ATOM 0 HE3 LYS A 23 10.955 -1.822 -8.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 11.433 -4.417 -8.432 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 11.039 -3.244 -7.270 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 9.830 -4.260 -7.894 1.00 1.00 H new ATOM 351 N TYR A 24 4.041 -2.010 -6.514 1.00 1.00 N ATOM 352 CA TYR A 24 2.571 -1.798 -6.622 1.00 1.00 C ATOM 353 C TYR A 24 1.959 -1.627 -5.227 1.00 1.00 C ATOM 354 O TYR A 24 0.874 -1.100 -5.080 1.00 1.00 O ATOM 355 CB TYR A 24 1.944 -3.006 -7.316 1.00 1.00 C ATOM 356 CG TYR A 24 2.678 -3.278 -8.610 1.00 1.00 C ATOM 357 CD1 TYR A 24 3.809 -4.102 -8.610 1.00 1.00 C ATOM 358 CD2 TYR A 24 2.221 -2.719 -9.811 1.00 1.00 C ATOM 359 CE1 TYR A 24 4.484 -4.368 -9.809 1.00 1.00 C ATOM 360 CE2 TYR A 24 2.896 -2.981 -11.008 1.00 1.00 C ATOM 361 CZ TYR A 24 4.028 -3.806 -11.008 1.00 1.00 C ATOM 362 OH TYR A 24 4.689 -4.070 -12.192 1.00 1.00 O ATOM 0 H TYR A 24 4.327 -2.936 -6.195 1.00 1.00 H new ATOM 0 HA TYR A 24 2.376 -0.896 -7.202 1.00 1.00 H new ATOM 0 HB2 TYR A 24 1.994 -3.879 -6.666 1.00 1.00 H new ATOM 0 HB3 TYR A 24 0.889 -2.818 -7.516 1.00 1.00 H new ATOM 0 HD1 TYR A 24 4.162 -4.533 -7.685 1.00 1.00 H new ATOM 0 HD2 TYR A 24 1.347 -2.085 -9.813 1.00 1.00 H new ATOM 0 HE1 TYR A 24 5.355 -5.006 -9.808 1.00 1.00 H new ATOM 0 HE2 TYR A 24 2.544 -2.547 -11.932 1.00 1.00 H new ATOM 0 HH TYR A 24 4.241 -3.603 -12.928 1.00 1.00 H new ATOM 372 N MET A 25 2.647 -2.045 -4.201 1.00 1.00 N ATOM 373 CA MET A 25 2.095 -1.874 -2.827 1.00 1.00 C ATOM 374 C MET A 25 2.290 -0.421 -2.392 1.00 1.00 C ATOM 375 O MET A 25 1.418 0.188 -1.808 1.00 1.00 O ATOM 376 CB MET A 25 2.827 -2.801 -1.859 1.00 1.00 C ATOM 377 CG MET A 25 2.474 -4.256 -2.179 1.00 1.00 C ATOM 378 SD MET A 25 0.713 -4.538 -1.866 1.00 1.00 S ATOM 379 CE MET A 25 0.804 -4.615 -0.060 1.00 1.00 C ATOM 0 H MET A 25 3.561 -2.495 -4.253 1.00 1.00 H new ATOM 0 HA MET A 25 1.034 -2.122 -2.823 1.00 1.00 H new ATOM 0 HB2 MET A 25 3.904 -2.651 -1.939 1.00 1.00 H new ATOM 0 HB3 MET A 25 2.548 -2.565 -0.832 1.00 1.00 H new ATOM 0 HG2 MET A 25 2.708 -4.477 -3.220 1.00 1.00 H new ATOM 0 HG3 MET A 25 3.075 -4.929 -1.567 1.00 1.00 H new ATOM 0 HE1 MET A 25 -0.192 -4.786 0.348 1.00 1.00 H new ATOM 0 HE2 MET A 25 1.463 -5.431 0.237 1.00 1.00 H new ATOM 0 HE3 MET A 25 1.197 -3.674 0.325 1.00 1.00 H new ATOM 389 N GLY A 26 3.431 0.140 -2.681 1.00 1.00 N ATOM 390 CA GLY A 26 3.683 1.555 -2.294 1.00 1.00 C ATOM 391 C GLY A 26 2.679 2.455 -3.007 1.00 1.00 C ATOM 392 O GLY A 26 2.347 3.529 -2.545 1.00 1.00 O ATOM 0 H GLY A 26 4.200 -0.321 -3.168 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.591 1.671 -1.214 1.00 1.00 H new ATOM 0 HA3 GLY A 26 4.700 1.842 -2.560 1.00 1.00 H new ATOM 396 N HIS A 27 2.200 2.023 -4.137 1.00 1.00 N ATOM 397 CA HIS A 27 1.226 2.842 -4.899 1.00 1.00 C ATOM 398 C HIS A 27 -0.193 2.517 -4.431 1.00 1.00 C ATOM 399 O HIS A 27 -1.141 3.196 -4.771 1.00 1.00 O ATOM 400 CB HIS A 27 1.356 2.529 -6.387 1.00 1.00 C ATOM 401 CG HIS A 27 0.493 3.479 -7.162 1.00 1.00 C ATOM 402 ND1 HIS A 27 0.921 4.753 -7.501 1.00 1.00 N ATOM 403 CD2 HIS A 27 -0.785 3.370 -7.645 1.00 1.00 C ATOM 404 CE1 HIS A 27 -0.087 5.356 -8.159 1.00 1.00 C ATOM 405 NE2 HIS A 27 -1.146 4.556 -8.272 1.00 1.00 N ATOM 0 H HIS A 27 2.444 1.131 -4.567 1.00 1.00 H new ATOM 0 HA HIS A 27 1.429 3.899 -4.730 1.00 1.00 H new ATOM 0 HB2 HIS A 27 2.395 2.622 -6.702 1.00 1.00 H new ATOM 0 HB3 HIS A 27 1.054 1.500 -6.583 1.00 1.00 H new ATOM 0 HD2 HIS A 27 -1.414 2.497 -7.552 1.00 1.00 H new ATOM 0 HE1 HIS A 27 -0.042 6.363 -8.547 1.00 1.00 H new ATOM 0 HE2 HIS A 27 -2.035 4.769 -8.724 1.00 1.00 H new ATOM 413 N TYR A 28 -0.349 1.479 -3.658 1.00 1.00 N ATOM 414 CA TYR A 28 -1.705 1.108 -3.173 1.00 1.00 C ATOM 415 C TYR A 28 -1.696 1.032 -1.652 1.00 1.00 C ATOM 416 O TYR A 28 -2.519 1.630 -0.987 1.00 1.00 O ATOM 417 CB TYR A 28 -2.103 -0.244 -3.762 1.00 1.00 C ATOM 418 CG TYR A 28 -2.761 -0.016 -5.101 1.00 1.00 C ATOM 419 CD1 TYR A 28 -1.977 0.100 -6.253 1.00 1.00 C ATOM 420 CD2 TYR A 28 -4.154 0.092 -5.189 1.00 1.00 C ATOM 421 CE1 TYR A 28 -2.583 0.321 -7.494 1.00 1.00 C ATOM 422 CE2 TYR A 28 -4.762 0.316 -6.432 1.00 1.00 C ATOM 423 CZ TYR A 28 -3.974 0.430 -7.584 1.00 1.00 C ATOM 424 OH TYR A 28 -4.571 0.657 -8.809 1.00 1.00 O ATOM 0 H TYR A 28 0.406 0.871 -3.341 1.00 1.00 H new ATOM 0 HA TYR A 28 -2.427 1.861 -3.488 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -1.225 -0.879 -3.876 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -2.786 -0.763 -3.089 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -0.902 0.019 -6.184 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -4.760 0.003 -4.299 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -1.976 0.407 -8.383 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -5.836 0.401 -6.501 1.00 1.00 H new ATOM 0 HH TYR A 28 -5.543 0.705 -8.695 1.00 1.00 H new ATOM 434 N CYS A 29 -0.777 0.303 -1.087 1.00 1.00 N ATOM 435 CA CYS A 29 -0.734 0.200 0.392 1.00 1.00 C ATOM 436 C CYS A 29 0.434 1.027 0.927 1.00 1.00 C ATOM 437 O CYS A 29 1.585 0.712 0.706 1.00 1.00 O ATOM 438 CB CYS A 29 -0.549 -1.262 0.777 1.00 1.00 C ATOM 439 SG CYS A 29 -1.628 -2.286 -0.254 1.00 1.00 S ATOM 0 H CYS A 29 -0.058 -0.223 -1.584 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.663 0.578 0.819 1.00 1.00 H new ATOM 0 HB2 CYS A 29 0.491 -1.558 0.642 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -0.788 -1.407 1.831 1.00 1.00 H new ATOM 444 N LYS A 30 0.145 2.086 1.634 1.00 1.00 N ATOM 445 CA LYS A 30 1.239 2.928 2.189 1.00 1.00 C ATOM 446 C LYS A 30 1.655 2.386 3.560 1.00 1.00 C ATOM 447 O LYS A 30 2.817 2.102 3.813 1.00 1.00 O ATOM 448 CB LYS A 30 0.745 4.370 2.330 1.00 1.00 C ATOM 449 CG LYS A 30 -0.292 4.681 1.240 1.00 1.00 C ATOM 450 CD LYS A 30 0.290 4.414 -0.155 1.00 1.00 C ATOM 451 CE LYS A 30 1.222 5.557 -0.551 1.00 1.00 C ATOM 452 NZ LYS A 30 0.497 6.853 -0.434 1.00 1.00 N ATOM 0 H LYS A 30 -0.800 2.403 1.850 1.00 1.00 H new ATOM 0 HA LYS A 30 2.098 2.904 1.518 1.00 1.00 H new ATOM 0 HB2 LYS A 30 0.303 4.517 3.316 1.00 1.00 H new ATOM 0 HB3 LYS A 30 1.585 5.060 2.251 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -1.181 4.069 1.392 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -0.605 5.722 1.316 1.00 1.00 H new ATOM 0 HD2 LYS A 30 0.835 3.470 -0.158 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -0.515 4.319 -0.884 1.00 1.00 H new ATOM 0 HE2 LYS A 30 2.103 5.562 0.091 1.00 1.00 H new ATOM 0 HE3 LYS A 30 1.574 5.416 -1.573 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 0.899 7.537 -1.106 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -0.510 6.708 -0.648 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.596 7.220 0.534 1.00 1.00 H new ATOM 466 N LYS A 31 0.704 2.237 4.448 1.00 1.00 N ATOM 467 CA LYS A 31 1.007 1.707 5.808 1.00 1.00 C ATOM 468 C LYS A 31 1.513 0.277 5.697 1.00 1.00 C ATOM 469 O LYS A 31 2.511 -0.096 6.284 1.00 1.00 O ATOM 470 CB LYS A 31 -0.280 1.691 6.626 1.00 1.00 C ATOM 471 CG LYS A 31 -0.675 3.122 6.977 1.00 1.00 C ATOM 472 CD LYS A 31 -2.185 3.207 7.210 1.00 1.00 C ATOM 473 CE LYS A 31 -2.479 3.078 8.702 1.00 1.00 C ATOM 474 NZ LYS A 31 -1.673 1.965 9.277 1.00 1.00 N ATOM 0 H LYS A 31 -0.277 2.463 4.285 1.00 1.00 H new ATOM 0 HA LYS A 31 1.761 2.335 6.282 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -1.078 1.210 6.060 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -0.138 1.108 7.536 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -0.142 3.446 7.871 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -0.385 3.796 6.171 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -2.569 4.155 6.834 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -2.694 2.416 6.659 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -2.243 4.012 9.211 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -3.541 2.890 8.858 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -2.039 1.722 10.220 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -1.737 1.133 8.656 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -0.679 2.262 9.358 1.00 1.00 H new ATOM 488 N ALA A 32 0.814 -0.530 4.952 1.00 1.00 N ATOM 489 CA ALA A 32 1.220 -1.950 4.795 1.00 1.00 C ATOM 490 C ALA A 32 2.638 -2.019 4.242 1.00 1.00 C ATOM 491 O ALA A 32 3.340 -2.993 4.426 1.00 1.00 O ATOM 492 CB ALA A 32 0.253 -2.647 3.841 1.00 1.00 C ATOM 0 H ALA A 32 -0.028 -0.263 4.441 1.00 1.00 H new ATOM 0 HA ALA A 32 1.194 -2.449 5.764 1.00 1.00 H new ATOM 0 HB1 ALA A 32 0.547 -3.690 3.723 1.00 1.00 H new ATOM 0 HB2 ALA A 32 -0.757 -2.599 4.247 1.00 1.00 H new ATOM 0 HB3 ALA A 32 0.278 -2.151 2.871 1.00 1.00 H new ATOM 498 N CYS A 33 3.075 -0.986 3.581 1.00 1.00 N ATOM 499 CA CYS A 33 4.454 -0.984 3.032 1.00 1.00 C ATOM 500 C CYS A 33 5.308 -0.043 3.880 1.00 1.00 C ATOM 501 O CYS A 33 4.870 0.455 4.897 1.00 1.00 O ATOM 502 CB CYS A 33 4.434 -0.494 1.583 1.00 1.00 C ATOM 503 SG CYS A 33 5.078 -1.778 0.485 1.00 1.00 S ATOM 0 H CYS A 33 2.534 -0.141 3.398 1.00 1.00 H new ATOM 0 HA CYS A 33 4.867 -1.992 3.056 1.00 1.00 H new ATOM 0 HB2 CYS A 33 3.416 -0.233 1.293 1.00 1.00 H new ATOM 0 HB3 CYS A 33 5.034 0.411 1.488 1.00 1.00 H new ATOM 508 N GLY A 34 6.527 0.191 3.488 1.00 1.00 N ATOM 509 CA GLY A 34 7.405 1.087 4.291 1.00 1.00 C ATOM 510 C GLY A 34 7.060 2.556 4.025 1.00 1.00 C ATOM 511 O GLY A 34 7.908 3.420 4.135 1.00 1.00 O ATOM 0 H GLY A 34 6.954 -0.198 2.648 1.00 1.00 H new ATOM 0 HA2 GLY A 34 7.287 0.866 5.352 1.00 1.00 H new ATOM 0 HA3 GLY A 34 8.450 0.902 4.041 1.00 1.00 H new ATOM 515 N LEU A 35 5.835 2.860 3.675 1.00 1.00 N ATOM 516 CA LEU A 35 5.491 4.287 3.413 1.00 1.00 C ATOM 517 C LEU A 35 4.846 4.893 4.656 1.00 1.00 C ATOM 518 O LEU A 35 4.870 6.090 4.861 1.00 1.00 O ATOM 519 CB LEU A 35 4.500 4.370 2.256 1.00 1.00 C ATOM 520 CG LEU A 35 5.024 3.559 1.070 1.00 1.00 C ATOM 521 CD1 LEU A 35 4.257 3.948 -0.191 1.00 1.00 C ATOM 522 CD2 LEU A 35 6.511 3.846 0.867 1.00 1.00 C ATOM 0 H LEU A 35 5.071 2.193 3.561 1.00 1.00 H new ATOM 0 HA LEU A 35 6.400 4.833 3.162 1.00 1.00 H new ATOM 0 HB2 LEU A 35 3.528 3.989 2.569 1.00 1.00 H new ATOM 0 HB3 LEU A 35 4.355 5.410 1.962 1.00 1.00 H new ATOM 0 HG LEU A 35 4.884 2.497 1.270 1.00 1.00 H new ATOM 0 HD11 LEU A 35 4.630 3.370 -1.037 1.00 1.00 H new ATOM 0 HD12 LEU A 35 3.196 3.741 -0.050 1.00 1.00 H new ATOM 0 HD13 LEU A 35 4.396 5.011 -0.388 1.00 1.00 H new ATOM 0 HD21 LEU A 35 6.881 3.267 0.021 1.00 1.00 H new ATOM 0 HD22 LEU A 35 6.653 4.908 0.669 1.00 1.00 H new ATOM 0 HD23 LEU A 35 7.061 3.568 1.766 1.00 1.00 H new ATOM 534 N CYS A 36 4.267 4.077 5.488 1.00 1.00 N ATOM 535 CA CYS A 36 3.617 4.606 6.715 1.00 1.00 C ATOM 536 C CYS A 36 3.504 3.491 7.755 1.00 1.00 C ATOM 537 O CYS A 36 2.928 3.678 8.809 1.00 1.00 O ATOM 538 CB CYS A 36 2.222 5.127 6.368 1.00 1.00 C ATOM 539 SG CYS A 36 2.168 6.920 6.615 1.00 1.00 S ATOM 0 H CYS A 36 4.216 3.065 5.371 1.00 1.00 H new ATOM 0 HA CYS A 36 4.217 5.420 7.122 1.00 1.00 H new ATOM 0 HB2 CYS A 36 1.978 4.884 5.334 1.00 1.00 H new ATOM 0 HB3 CYS A 36 1.474 4.640 6.994 1.00 1.00 H new TER 544 CYS A 36