USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 310 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 SER OG : rot 170:sc= 0.773 USER MOD Set 1.2: A 39 ASN : amide:sc= -0.772 X(o=0.00036,f=0.47) USER MOD Set 2.1: A 16 SER OG : rot 180:sc= 0.0334 USER MOD Set 2.2: A 17 ASN : amide:sc= 0 X(o=0.033,f=-0.085) USER MOD Set 3.1: A 6 SER OG : rot 75:sc= 1.13 USER MOD Set 3.2: A 13 ASN : amide:sc= 0.708 K(o=1.8,f=-1.6) USER MOD Set 4.1: A 1 ASP N :NH3+ -168:sc= 1.3 (180deg=0) USER MOD Set 4.2: A 44 THR OG1 : rot -155:sc= 1.07 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 103:sc= 0.0299 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0184 (180deg=-0.228) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -0.558 F(o=-1.3,f=-0.56) USER MOD Single : A 37 ASN : amide:sc= -0.496 K(o=-0.5,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.788 10.646 -0.027 1.00 0.00 N ATOM 2 CA ASP A 1 -1.193 9.454 -0.672 1.00 0.00 C ATOM 3 C ASP A 1 0.279 9.334 -0.321 1.00 0.00 C ATOM 4 O ASP A 1 0.995 10.333 -0.254 1.00 0.00 O ATOM 5 CB ASP A 1 -1.347 9.557 -2.190 1.00 0.00 C ATOM 6 CG ASP A 1 -2.779 9.422 -2.654 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.441 8.434 -2.286 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.239 10.293 -3.422 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.824 10.603 -0.107 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.519 10.668 0.977 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.440 11.506 -0.498 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.714 8.568 -0.309 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.953 10.517 -2.524 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.744 8.782 -2.663 1.00 0.00 H new ATOM 15 N LYS A 2 0.724 8.108 -0.103 1.00 0.00 N ATOM 16 CA LYS A 2 2.110 7.837 0.235 1.00 0.00 C ATOM 17 C LYS A 2 2.443 6.396 -0.118 1.00 0.00 C ATOM 18 O LYS A 2 2.079 5.471 0.604 1.00 0.00 O ATOM 19 CB LYS A 2 2.355 8.089 1.728 1.00 0.00 C ATOM 20 CG LYS A 2 3.802 7.904 2.179 1.00 0.00 C ATOM 21 CD LYS A 2 4.700 9.064 1.758 1.00 0.00 C ATOM 22 CE LYS A 2 5.143 8.951 0.308 1.00 0.00 C ATOM 23 NZ LYS A 2 6.071 10.044 -0.081 1.00 0.00 N ATOM 0 H LYS A 2 0.137 7.276 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 2 2.755 8.506 -0.335 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.042 9.105 1.967 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.720 7.416 2.305 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.831 7.802 3.264 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.193 6.976 1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.167 10.004 1.901 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.578 9.094 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.632 7.989 0.153 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.267 8.972 -0.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.347 9.927 -1.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.597 10.962 0.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.919 10.009 0.520 1.00 0.00 H new ATOM 37 N LEU A 3 3.116 6.215 -1.241 1.00 0.00 N ATOM 38 CA LEU A 3 3.489 4.890 -1.700 1.00 0.00 C ATOM 39 C LEU A 3 4.579 4.308 -0.815 1.00 0.00 C ATOM 40 O LEU A 3 5.629 4.924 -0.629 1.00 0.00 O ATOM 41 CB LEU A 3 3.985 4.947 -3.146 1.00 0.00 C ATOM 42 CG LEU A 3 4.284 3.587 -3.773 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.001 2.902 -4.196 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.233 3.728 -4.948 1.00 0.00 C ATOM 0 H LEU A 3 3.416 6.973 -1.854 1.00 0.00 H new ATOM 0 HA LEU A 3 2.607 4.252 -1.648 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.235 5.455 -3.753 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.889 5.555 -3.182 1.00 0.00 H new ATOM 0 HG LEU A 3 4.772 2.966 -3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.235 1.935 -4.640 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.362 2.756 -3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.482 3.521 -4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.430 2.745 -5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.782 4.370 -5.705 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.170 4.170 -4.608 1.00 0.00 H new ATOM 56 N ILE A 4 4.336 3.125 -0.273 1.00 0.00 N ATOM 57 CA ILE A 4 5.320 2.476 0.584 1.00 0.00 C ATOM 58 C ILE A 4 5.727 1.123 0.020 1.00 0.00 C ATOM 59 O ILE A 4 6.731 0.545 0.439 1.00 0.00 O ATOM 60 CB ILE A 4 4.818 2.278 2.029 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.580 1.374 2.055 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.524 3.624 2.677 1.00 0.00 C ATOM 63 CD1 ILE A 4 3.253 0.832 3.430 1.00 0.00 C ATOM 0 H ILE A 4 3.474 2.597 -0.409 1.00 0.00 H new ATOM 0 HA ILE A 4 6.179 3.147 0.610 1.00 0.00 H new ATOM 0 HB ILE A 4 5.603 1.786 2.604 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.723 1.935 1.682 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.736 0.539 1.372 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.171 3.468 3.696 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.433 4.225 2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.757 4.144 2.103 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.366 0.201 3.371 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.093 0.243 3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.064 1.661 4.112 1.00 0.00 H new ATOM 75 N GLY A 5 4.949 0.617 -0.927 1.00 0.00 N ATOM 76 CA GLY A 5 5.258 -0.665 -1.515 1.00 0.00 C ATOM 77 C GLY A 5 4.252 -1.078 -2.564 1.00 0.00 C ATOM 78 O GLY A 5 3.629 -0.228 -3.205 1.00 0.00 O ATOM 0 H GLY A 5 4.113 1.071 -1.295 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.251 -0.626 -1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.292 -1.422 -0.731 1.00 0.00 H new ATOM 82 N SER A 6 4.095 -2.379 -2.744 1.00 0.00 N ATOM 83 CA SER A 6 3.168 -2.902 -3.732 1.00 0.00 C ATOM 84 C SER A 6 2.399 -4.094 -3.173 1.00 0.00 C ATOM 85 O SER A 6 2.975 -4.982 -2.545 1.00 0.00 O ATOM 86 CB SER A 6 3.933 -3.327 -4.988 1.00 0.00 C ATOM 87 OG SER A 6 4.942 -2.384 -5.323 1.00 0.00 O ATOM 0 H SER A 6 4.599 -3.093 -2.218 1.00 0.00 H new ATOM 0 HA SER A 6 2.456 -2.117 -3.986 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.386 -4.305 -4.827 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.238 -3.431 -5.822 1.00 0.00 H new ATOM 0 HG SER A 6 5.699 -2.483 -4.708 1.00 0.00 H new ATOM 93 N CYS A 7 1.102 -4.109 -3.415 1.00 0.00 N ATOM 94 CA CYS A 7 0.233 -5.183 -2.958 1.00 0.00 C ATOM 95 C CYS A 7 0.267 -6.344 -3.949 1.00 0.00 C ATOM 96 O CYS A 7 -0.773 -6.898 -4.310 1.00 0.00 O ATOM 97 CB CYS A 7 -1.197 -4.662 -2.816 1.00 0.00 C ATOM 98 SG CYS A 7 -1.316 -3.039 -1.998 1.00 0.00 S ATOM 0 H CYS A 7 0.618 -3.377 -3.935 1.00 0.00 H new ATOM 0 HA CYS A 7 0.585 -5.538 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.647 -4.592 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.782 -5.387 -2.250 1.00 0.00 H new ATOM 103 N VAL A 8 1.464 -6.695 -4.400 1.00 0.00 N ATOM 104 CA VAL A 8 1.634 -7.768 -5.361 1.00 0.00 C ATOM 105 C VAL A 8 2.849 -8.624 -5.015 1.00 0.00 C ATOM 106 O VAL A 8 3.914 -8.105 -4.670 1.00 0.00 O ATOM 107 CB VAL A 8 1.771 -7.206 -6.796 1.00 0.00 C ATOM 108 CG1 VAL A 8 3.047 -6.391 -6.960 1.00 0.00 C ATOM 109 CG2 VAL A 8 1.703 -8.321 -7.828 1.00 0.00 C ATOM 0 H VAL A 8 2.334 -6.247 -4.112 1.00 0.00 H new ATOM 0 HA VAL A 8 0.744 -8.396 -5.317 1.00 0.00 H new ATOM 0 HB VAL A 8 0.929 -6.535 -6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.109 -6.013 -7.980 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.036 -5.553 -6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 8 3.911 -7.023 -6.755 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.802 -7.898 -8.828 1.00 0.00 H new ATOM 0 HG22 VAL A 8 2.512 -9.029 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.746 -8.836 -7.745 1.00 0.00 H new ATOM 119 N TRP A 9 2.679 -9.936 -5.102 1.00 0.00 N ATOM 120 CA TRP A 9 3.757 -10.864 -4.804 1.00 0.00 C ATOM 121 C TRP A 9 4.858 -10.728 -5.847 1.00 0.00 C ATOM 122 O TRP A 9 4.582 -10.666 -7.046 1.00 0.00 O ATOM 123 CB TRP A 9 3.235 -12.303 -4.772 1.00 0.00 C ATOM 124 CG TRP A 9 4.294 -13.317 -4.455 1.00 0.00 C ATOM 125 CD1 TRP A 9 4.623 -14.416 -5.194 1.00 0.00 C ATOM 126 CD2 TRP A 9 5.159 -13.329 -3.313 1.00 0.00 C ATOM 127 NE1 TRP A 9 5.643 -15.105 -4.588 1.00 0.00 N ATOM 128 CE2 TRP A 9 5.988 -14.459 -3.430 1.00 0.00 C ATOM 129 CE3 TRP A 9 5.315 -12.493 -2.204 1.00 0.00 C ATOM 130 CZ2 TRP A 9 6.958 -14.773 -2.481 1.00 0.00 C ATOM 131 CZ3 TRP A 9 6.278 -12.806 -1.263 1.00 0.00 C ATOM 132 CH2 TRP A 9 7.087 -13.937 -1.408 1.00 0.00 C ATOM 0 H TRP A 9 1.803 -10.381 -5.377 1.00 0.00 H new ATOM 0 HA TRP A 9 4.164 -10.624 -3.821 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.440 -12.376 -4.030 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.792 -12.542 -5.739 1.00 0.00 H new ATOM 0 HD1 TRP A 9 4.149 -14.702 -6.121 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.074 -15.959 -4.942 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.694 -11.618 -2.084 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.585 -15.645 -2.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.407 -12.167 -0.402 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.830 -14.155 -0.655 1.00 0.00 H new ATOM 143 N GLY A 10 6.095 -10.664 -5.390 1.00 0.00 N ATOM 144 CA GLY A 10 7.210 -10.519 -6.299 1.00 0.00 C ATOM 145 C GLY A 10 7.947 -9.227 -6.054 1.00 0.00 C ATOM 146 O GLY A 10 9.180 -9.192 -6.064 1.00 0.00 O ATOM 0 H GLY A 10 6.349 -10.710 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.893 -11.359 -6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.850 -10.546 -7.328 1.00 0.00 H new ATOM 150 N ALA A 11 7.190 -8.164 -5.814 1.00 0.00 N ATOM 151 CA ALA A 11 7.770 -6.858 -5.542 1.00 0.00 C ATOM 152 C ALA A 11 8.561 -6.892 -4.241 1.00 0.00 C ATOM 153 O ALA A 11 8.144 -7.535 -3.275 1.00 0.00 O ATOM 154 CB ALA A 11 6.682 -5.800 -5.475 1.00 0.00 C ATOM 0 H ALA A 11 6.170 -8.182 -5.803 1.00 0.00 H new ATOM 0 HA ALA A 11 8.450 -6.603 -6.354 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.132 -4.828 -5.271 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.152 -5.762 -6.427 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.980 -6.050 -4.679 1.00 0.00 H new ATOM 160 N VAL A 12 9.696 -6.201 -4.215 1.00 0.00 N ATOM 161 CA VAL A 12 10.556 -6.151 -3.027 1.00 0.00 C ATOM 162 C VAL A 12 9.964 -5.242 -1.945 1.00 0.00 C ATOM 163 O VAL A 12 10.686 -4.608 -1.170 1.00 0.00 O ATOM 164 CB VAL A 12 11.976 -5.666 -3.390 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.648 -6.656 -4.330 1.00 0.00 C ATOM 166 CG2 VAL A 12 11.938 -4.279 -4.018 1.00 0.00 C ATOM 0 H VAL A 12 10.048 -5.663 -5.007 1.00 0.00 H new ATOM 0 HA VAL A 12 10.617 -7.166 -2.634 1.00 0.00 H new ATOM 0 HB VAL A 12 12.558 -5.603 -2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.648 -6.301 -4.577 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.718 -7.629 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.060 -6.748 -5.243 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.952 -3.963 -4.263 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.337 -4.307 -4.927 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.498 -3.573 -3.314 1.00 0.00 H new ATOM 176 N ASN A 13 8.643 -5.202 -1.907 1.00 0.00 N ATOM 177 CA ASN A 13 7.891 -4.400 -0.957 1.00 0.00 C ATOM 178 C ASN A 13 6.441 -4.865 -0.961 1.00 0.00 C ATOM 179 O ASN A 13 5.505 -4.060 -0.962 1.00 0.00 O ATOM 180 CB ASN A 13 7.983 -2.906 -1.305 1.00 0.00 C ATOM 181 CG ASN A 13 7.871 -2.629 -2.796 1.00 0.00 C ATOM 182 OD1 ASN A 13 6.889 -2.991 -3.446 1.00 0.00 O ATOM 183 ND2 ASN A 13 8.878 -1.972 -3.347 1.00 0.00 N ATOM 0 H ASN A 13 8.053 -5.735 -2.546 1.00 0.00 H new ATOM 0 HA ASN A 13 8.314 -4.530 0.039 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.192 -2.369 -0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.931 -2.512 -0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.858 -1.749 -4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.675 -1.688 -2.777 1.00 0.00 H new ATOM 190 N TYR A 14 6.277 -6.182 -0.979 1.00 0.00 N ATOM 191 CA TYR A 14 4.964 -6.808 -0.998 1.00 0.00 C ATOM 192 C TYR A 14 4.189 -6.515 0.281 1.00 0.00 C ATOM 193 O TYR A 14 4.700 -6.685 1.388 1.00 0.00 O ATOM 194 CB TYR A 14 5.108 -8.323 -1.187 1.00 0.00 C ATOM 195 CG TYR A 14 3.828 -9.105 -0.972 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.673 -8.809 -1.687 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.781 -10.145 -0.054 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.509 -9.528 -1.490 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.622 -10.868 0.147 1.00 0.00 C ATOM 200 CZ TYR A 14 1.489 -10.556 -0.572 1.00 0.00 C ATOM 201 OH TYR A 14 0.333 -11.278 -0.375 1.00 0.00 O ATOM 0 H TYR A 14 7.052 -6.845 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 14 4.404 -6.389 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.474 -8.518 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.866 -8.693 -0.496 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.685 -8.005 -2.408 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.666 -10.393 0.513 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.620 -9.285 -2.053 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.604 -11.675 0.865 1.00 0.00 H new ATOM 0 HH TYR A 14 0.489 -11.967 0.305 1.00 0.00 H new ATOM 211 N THR A 15 2.949 -6.096 0.112 1.00 0.00 N ATOM 212 CA THR A 15 2.079 -5.799 1.228 1.00 0.00 C ATOM 213 C THR A 15 0.813 -6.642 1.139 1.00 0.00 C ATOM 214 O THR A 15 0.100 -6.600 0.137 1.00 0.00 O ATOM 215 CB THR A 15 1.713 -4.303 1.260 1.00 0.00 C ATOM 216 OG1 THR A 15 1.682 -3.785 -0.077 1.00 0.00 O ATOM 217 CG2 THR A 15 2.714 -3.513 2.090 1.00 0.00 C ATOM 0 H THR A 15 2.520 -5.953 -0.802 1.00 0.00 H new ATOM 0 HA THR A 15 2.610 -6.041 2.149 1.00 0.00 H new ATOM 0 HB THR A 15 0.729 -4.201 1.719 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.752 -3.690 -0.370 1.00 0.00 H new ATOM 0 HG21 THR A 15 2.432 -2.460 2.096 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.719 -3.893 3.112 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.709 -3.619 1.658 1.00 0.00 H new ATOM 225 N SER A 16 0.546 -7.414 2.181 1.00 0.00 N ATOM 226 CA SER A 16 -0.629 -8.268 2.219 1.00 0.00 C ATOM 227 C SER A 16 -1.872 -7.427 2.472 1.00 0.00 C ATOM 228 O SER A 16 -2.908 -7.604 1.830 1.00 0.00 O ATOM 229 CB SER A 16 -0.462 -9.332 3.304 1.00 0.00 C ATOM 230 OG SER A 16 0.024 -8.758 4.507 1.00 0.00 O ATOM 0 H SER A 16 1.131 -7.466 3.015 1.00 0.00 H new ATOM 0 HA SER A 16 -0.743 -8.770 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.419 -9.820 3.490 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.228 -10.103 2.960 1.00 0.00 H new ATOM 0 HG SER A 16 0.121 -9.457 5.187 1.00 0.00 H new ATOM 236 N ASN A 17 -1.744 -6.496 3.402 1.00 0.00 N ATOM 237 CA ASN A 17 -2.825 -5.594 3.753 1.00 0.00 C ATOM 238 C ASN A 17 -2.286 -4.177 3.817 1.00 0.00 C ATOM 239 O ASN A 17 -1.946 -3.686 4.889 1.00 0.00 O ATOM 240 CB ASN A 17 -3.457 -5.972 5.099 1.00 0.00 C ATOM 241 CG ASN A 17 -4.232 -7.275 5.053 1.00 0.00 C ATOM 242 OD1 ASN A 17 -3.659 -8.356 4.912 1.00 0.00 O ATOM 243 ND2 ASN A 17 -5.547 -7.179 5.169 1.00 0.00 N ATOM 0 H ASN A 17 -0.887 -6.345 3.934 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.600 -5.668 2.990 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.672 -6.050 5.852 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.125 -5.171 5.417 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.124 -8.020 5.143 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.983 -6.264 5.284 1.00 0.00 H new ATOM 250 N CYS A 18 -2.193 -3.547 2.651 1.00 0.00 N ATOM 251 CA CYS A 18 -1.673 -2.182 2.516 1.00 0.00 C ATOM 252 C CYS A 18 -2.232 -1.245 3.585 1.00 0.00 C ATOM 253 O CYS A 18 -1.480 -0.547 4.268 1.00 0.00 O ATOM 254 CB CYS A 18 -2.016 -1.649 1.121 1.00 0.00 C ATOM 255 SG CYS A 18 -1.580 0.098 0.833 1.00 0.00 S ATOM 0 H CYS A 18 -2.476 -3.967 1.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.592 -2.217 2.652 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.505 -2.262 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.086 -1.773 0.955 1.00 0.00 H new ATOM 260 N ARG A 19 -3.551 -1.241 3.733 1.00 0.00 N ATOM 261 CA ARG A 19 -4.211 -0.392 4.716 1.00 0.00 C ATOM 262 C ARG A 19 -3.707 -0.679 6.130 1.00 0.00 C ATOM 263 O ARG A 19 -3.328 0.238 6.859 1.00 0.00 O ATOM 264 CB ARG A 19 -5.724 -0.597 4.648 1.00 0.00 C ATOM 265 CG ARG A 19 -6.509 0.286 5.602 1.00 0.00 C ATOM 266 CD ARG A 19 -8.003 0.131 5.389 1.00 0.00 C ATOM 267 NE ARG A 19 -8.481 -1.209 5.728 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.715 -1.639 5.468 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.552 -0.879 4.772 1.00 0.00 N ATOM 270 NH2 ARG A 19 -10.107 -2.836 5.886 1.00 0.00 N ATOM 0 H ARG A 19 -4.186 -1.819 3.182 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.973 0.645 4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.061 -0.404 3.630 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.949 -1.641 4.866 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.257 0.029 6.631 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.224 1.328 5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.531 0.866 5.996 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.243 0.346 4.348 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.834 -1.849 6.189 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.251 0.036 4.435 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.496 -1.210 4.574 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.463 -3.430 6.408 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.052 -3.162 5.685 1.00 0.00 H new ATOM 284 N ALA A 20 -3.704 -1.950 6.506 1.00 0.00 N ATOM 285 CA ALA A 20 -3.255 -2.360 7.832 1.00 0.00 C ATOM 286 C ALA A 20 -1.782 -2.032 8.055 1.00 0.00 C ATOM 287 O ALA A 20 -1.404 -1.578 9.132 1.00 0.00 O ATOM 288 CB ALA A 20 -3.500 -3.845 8.039 1.00 0.00 C ATOM 0 H ALA A 20 -4.009 -2.719 5.910 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.835 -1.798 8.564 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -3.159 -4.135 9.033 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.566 -4.055 7.945 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.951 -4.413 7.288 1.00 0.00 H new ATOM 294 N GLU A 21 -0.962 -2.263 7.038 1.00 0.00 N ATOM 295 CA GLU A 21 0.472 -1.993 7.122 1.00 0.00 C ATOM 296 C GLU A 21 0.735 -0.518 7.391 1.00 0.00 C ATOM 297 O GLU A 21 1.510 -0.169 8.283 1.00 0.00 O ATOM 298 CB GLU A 21 1.167 -2.422 5.827 1.00 0.00 C ATOM 299 CG GLU A 21 1.126 -3.921 5.579 1.00 0.00 C ATOM 300 CD GLU A 21 2.065 -4.691 6.484 1.00 0.00 C ATOM 301 OE1 GLU A 21 2.934 -4.066 7.123 1.00 0.00 O ATOM 302 OE2 GLU A 21 1.959 -5.935 6.537 1.00 0.00 O ATOM 0 H GLU A 21 -1.265 -2.639 6.140 1.00 0.00 H new ATOM 0 HA GLU A 21 0.877 -2.570 7.953 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.698 -1.911 4.987 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.207 -2.096 5.858 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.108 -4.282 5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.386 -4.120 4.539 1.00 0.00 H new ATOM 309 N CYS A 22 0.084 0.347 6.626 1.00 0.00 N ATOM 310 CA CYS A 22 0.256 1.780 6.800 1.00 0.00 C ATOM 311 C CYS A 22 -0.227 2.210 8.181 1.00 0.00 C ATOM 312 O CYS A 22 0.447 2.969 8.877 1.00 0.00 O ATOM 313 CB CYS A 22 -0.488 2.551 5.712 1.00 0.00 C ATOM 314 SG CYS A 22 0.028 2.133 4.021 1.00 0.00 S ATOM 0 H CYS A 22 -0.564 0.083 5.884 1.00 0.00 H new ATOM 0 HA CYS A 22 1.318 2.009 6.715 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.556 2.359 5.812 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.339 3.619 5.872 1.00 0.00 H new ATOM 319 N LYS A 23 -1.388 1.705 8.583 1.00 0.00 N ATOM 320 CA LYS A 23 -1.948 2.026 9.891 1.00 0.00 C ATOM 321 C LYS A 23 -1.031 1.518 11.002 1.00 0.00 C ATOM 322 O LYS A 23 -0.858 2.179 12.024 1.00 0.00 O ATOM 323 CB LYS A 23 -3.348 1.429 10.037 1.00 0.00 C ATOM 324 CG LYS A 23 -4.374 2.055 9.104 1.00 0.00 C ATOM 325 CD LYS A 23 -5.709 1.329 9.166 1.00 0.00 C ATOM 326 CE LYS A 23 -6.341 1.425 10.543 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.642 0.712 10.602 1.00 0.00 N ATOM 0 H LYS A 23 -1.959 1.072 8.023 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.027 3.110 9.976 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.299 0.357 9.844 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.682 1.553 11.067 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.517 3.102 9.371 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.996 2.035 8.082 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.387 1.752 8.425 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.565 0.281 8.905 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.662 1.005 11.285 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.488 2.473 10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.043 0.800 11.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.298 1.129 9.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.497 -0.293 10.378 1.00 0.00 H new ATOM 341 N ARG A 24 -0.434 0.351 10.777 1.00 0.00 N ATOM 342 CA ARG A 24 0.486 -0.253 11.733 1.00 0.00 C ATOM 343 C ARG A 24 1.698 0.647 11.936 1.00 0.00 C ATOM 344 O ARG A 24 2.147 0.868 13.061 1.00 0.00 O ATOM 345 CB ARG A 24 0.942 -1.624 11.225 1.00 0.00 C ATOM 346 CG ARG A 24 1.830 -2.385 12.197 1.00 0.00 C ATOM 347 CD ARG A 24 1.059 -2.812 13.436 1.00 0.00 C ATOM 348 NE ARG A 24 -0.126 -3.604 13.102 1.00 0.00 N ATOM 349 CZ ARG A 24 -0.095 -4.816 12.542 1.00 0.00 C ATOM 350 NH1 ARG A 24 1.060 -5.450 12.370 1.00 0.00 N ATOM 351 NH2 ARG A 24 -1.228 -5.407 12.185 1.00 0.00 N ATOM 0 H ARG A 24 -0.574 -0.200 9.930 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.030 -0.376 12.686 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.062 -2.228 11.005 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.480 -1.491 10.287 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.243 -3.264 11.703 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.673 -1.758 12.489 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.712 -3.394 14.086 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.757 -1.928 13.997 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.040 -3.202 13.312 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.932 -5.011 12.667 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.075 -6.375 11.941 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -2.119 -4.936 12.338 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.208 -6.333 11.757 1.00 0.00 H new ATOM 365 N ARG A 25 2.223 1.157 10.830 1.00 0.00 N ATOM 366 CA ARG A 25 3.384 2.034 10.865 1.00 0.00 C ATOM 367 C ARG A 25 3.039 3.373 11.508 1.00 0.00 C ATOM 368 O ARG A 25 3.693 3.802 12.458 1.00 0.00 O ATOM 369 CB ARG A 25 3.918 2.257 9.451 1.00 0.00 C ATOM 370 CG ARG A 25 4.479 0.999 8.812 1.00 0.00 C ATOM 371 CD ARG A 25 4.895 1.237 7.372 1.00 0.00 C ATOM 372 NE ARG A 25 5.905 2.287 7.251 1.00 0.00 N ATOM 373 CZ ARG A 25 6.568 2.546 6.126 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.371 1.789 5.053 1.00 0.00 N ATOM 375 NH2 ARG A 25 7.435 3.550 6.080 1.00 0.00 N ATOM 0 H ARG A 25 1.861 0.977 9.894 1.00 0.00 H new ATOM 0 HA ARG A 25 4.154 1.553 11.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.115 2.647 8.825 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.697 3.019 9.481 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.338 0.652 9.386 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.730 0.208 8.848 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.286 0.310 6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.019 1.510 6.784 1.00 0.00 H new ATOM 0 HE ARG A 25 6.113 2.852 8.074 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.713 1.011 5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.878 1.986 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.594 4.125 6.908 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.942 3.747 5.217 1.00 0.00 H new ATOM 389 N GLY A 26 2.010 4.028 10.991 1.00 0.00 N ATOM 390 CA GLY A 26 1.602 5.307 11.537 1.00 0.00 C ATOM 391 C GLY A 26 0.975 6.209 10.496 1.00 0.00 C ATOM 392 O GLY A 26 1.283 7.399 10.429 1.00 0.00 O ATOM 0 H GLY A 26 1.451 3.698 10.204 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.891 5.142 12.346 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.468 5.806 11.971 1.00 0.00 H new ATOM 396 N TYR A 27 0.092 5.649 9.685 1.00 0.00 N ATOM 397 CA TYR A 27 -0.586 6.412 8.647 1.00 0.00 C ATOM 398 C TYR A 27 -2.092 6.368 8.866 1.00 0.00 C ATOM 399 O TYR A 27 -2.598 5.481 9.558 1.00 0.00 O ATOM 400 CB TYR A 27 -0.241 5.884 7.248 1.00 0.00 C ATOM 401 CG TYR A 27 1.229 5.975 6.892 1.00 0.00 C ATOM 402 CD1 TYR A 27 2.126 4.994 7.298 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.717 7.035 6.137 1.00 0.00 C ATOM 404 CE1 TYR A 27 3.464 5.067 6.969 1.00 0.00 C ATOM 405 CE2 TYR A 27 3.057 7.116 5.803 1.00 0.00 C ATOM 406 CZ TYR A 27 3.926 6.130 6.222 1.00 0.00 C ATOM 407 OH TYR A 27 5.263 6.206 5.901 1.00 0.00 O ATOM 0 H TYR A 27 -0.173 4.665 9.725 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.242 7.444 8.710 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.556 4.843 7.178 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.817 6.442 6.510 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.769 4.159 7.882 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.039 7.808 5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.146 4.296 7.295 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.421 7.947 5.217 1.00 0.00 H new ATOM 0 HH TYR A 27 5.427 7.014 5.371 1.00 0.00 H new ATOM 417 N LYS A 28 -2.795 7.336 8.285 1.00 0.00 N ATOM 418 CA LYS A 28 -4.249 7.432 8.415 1.00 0.00 C ATOM 419 C LYS A 28 -4.927 6.160 7.913 1.00 0.00 C ATOM 420 O LYS A 28 -5.845 5.638 8.550 1.00 0.00 O ATOM 421 CB LYS A 28 -4.768 8.638 7.630 1.00 0.00 C ATOM 422 CG LYS A 28 -4.032 9.930 7.943 1.00 0.00 C ATOM 423 CD LYS A 28 -4.520 11.078 7.074 1.00 0.00 C ATOM 424 CE LYS A 28 -5.955 11.458 7.398 1.00 0.00 C ATOM 425 NZ LYS A 28 -6.093 11.983 8.783 1.00 0.00 N ATOM 0 H LYS A 28 -2.378 8.072 7.714 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.488 7.557 9.471 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.683 8.431 6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.828 8.772 7.845 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.172 10.184 8.994 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.962 9.786 7.790 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.873 11.943 7.218 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.447 10.796 6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.300 12.211 6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.598 10.586 7.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.011 12.461 8.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.037 11.195 9.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -5.327 12.660 8.976 1.00 0.00 H new ATOM 439 N GLY A 29 -4.461 5.667 6.777 1.00 0.00 N ATOM 440 CA GLY A 29 -5.013 4.461 6.195 1.00 0.00 C ATOM 441 C GLY A 29 -4.152 3.955 5.060 1.00 0.00 C ATOM 442 O GLY A 29 -2.943 4.181 5.060 1.00 0.00 O ATOM 0 H GLY A 29 -3.701 6.086 6.241 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.098 3.691 6.961 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.021 4.659 5.830 1.00 0.00 H new ATOM 446 N GLY A 30 -4.760 3.294 4.087 1.00 0.00 N ATOM 447 CA GLY A 30 -4.005 2.782 2.957 1.00 0.00 C ATOM 448 C GLY A 30 -4.901 2.143 1.919 1.00 0.00 C ATOM 449 O GLY A 30 -6.000 1.695 2.240 1.00 0.00 O ATOM 0 H GLY A 30 -5.761 3.102 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.442 3.595 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.278 2.050 3.309 1.00 0.00 H new ATOM 453 N HIS A 31 -4.441 2.105 0.674 1.00 0.00 N ATOM 454 CA HIS A 31 -5.220 1.517 -0.411 1.00 0.00 C ATOM 455 C HIS A 31 -4.330 1.166 -1.599 1.00 0.00 C ATOM 456 O HIS A 31 -3.427 1.924 -1.959 1.00 0.00 O ATOM 457 CB HIS A 31 -6.336 2.474 -0.868 1.00 0.00 C ATOM 458 CG HIS A 31 -5.843 3.718 -1.553 1.00 0.00 C ATOM 459 ND1 HIS A 31 -5.968 4.127 -2.838 1.00 0.00 N flip ATOM 460 CD2 HIS A 31 -5.097 4.687 -0.921 1.00 0.00 C flip ATOM 461 CE1 HIS A 31 -5.300 5.319 -2.956 1.00 0.00 C flip ATOM 462 NE2 HIS A 31 -4.787 5.634 -1.784 1.00 0.00 N flip ATOM 0 H HIS A 31 -3.533 2.474 0.390 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.672 0.602 -0.028 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.002 1.940 -1.546 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.929 2.762 -0.000 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.810 4.673 0.120 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.209 5.903 -3.860 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.241 6.471 -1.579 1.00 0.00 H new ATOM 471 N CYS A 32 -4.598 0.024 -2.209 1.00 0.00 N ATOM 472 CA CYS A 32 -3.842 -0.421 -3.364 1.00 0.00 C ATOM 473 C CYS A 32 -4.501 0.102 -4.636 1.00 0.00 C ATOM 474 O CYS A 32 -5.693 -0.112 -4.853 1.00 0.00 O ATOM 475 CB CYS A 32 -3.781 -1.947 -3.403 1.00 0.00 C ATOM 476 SG CYS A 32 -3.312 -2.720 -1.820 1.00 0.00 S ATOM 0 H CYS A 32 -5.339 -0.615 -1.920 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.826 -0.033 -3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.755 -2.330 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.067 -2.251 -4.168 1.00 0.00 H new ATOM 481 N GLY A 33 -3.739 0.786 -5.468 1.00 0.00 N ATOM 482 CA GLY A 33 -4.288 1.321 -6.695 1.00 0.00 C ATOM 483 C GLY A 33 -3.218 1.611 -7.721 1.00 0.00 C ATOM 484 O GLY A 33 -2.217 0.892 -7.795 1.00 0.00 O ATOM 0 H GLY A 33 -2.749 0.982 -5.318 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -5.004 0.612 -7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.837 2.237 -6.476 1.00 0.00 H new ATOM 488 N SER A 34 -3.432 2.655 -8.514 1.00 0.00 N ATOM 489 CA SER A 34 -2.491 3.048 -9.554 1.00 0.00 C ATOM 490 C SER A 34 -2.403 1.950 -10.625 1.00 0.00 C ATOM 491 O SER A 34 -3.411 1.315 -10.949 1.00 0.00 O ATOM 492 CB SER A 34 -1.120 3.349 -8.924 1.00 0.00 C ATOM 493 OG SER A 34 -0.176 3.804 -9.879 1.00 0.00 O ATOM 0 H SER A 34 -4.259 3.250 -8.454 1.00 0.00 H new ATOM 0 HA SER A 34 -2.839 3.957 -10.045 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.238 4.103 -8.146 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.739 2.449 -8.441 1.00 0.00 H new ATOM 0 HG SER A 34 0.623 4.134 -9.418 1.00 0.00 H new ATOM 499 N PHE A 35 -1.213 1.737 -11.174 1.00 0.00 N ATOM 500 CA PHE A 35 -1.001 0.730 -12.209 1.00 0.00 C ATOM 501 C PHE A 35 -1.382 -0.664 -11.720 1.00 0.00 C ATOM 502 O PHE A 35 -0.810 -1.169 -10.754 1.00 0.00 O ATOM 503 CB PHE A 35 0.465 0.745 -12.656 1.00 0.00 C ATOM 504 CG PHE A 35 0.789 -0.273 -13.715 1.00 0.00 C ATOM 505 CD1 PHE A 35 0.018 -0.372 -14.861 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.865 -1.130 -13.559 1.00 0.00 C ATOM 507 CE1 PHE A 35 0.314 -1.308 -15.833 1.00 0.00 C ATOM 508 CE2 PHE A 35 2.166 -2.069 -14.527 1.00 0.00 C ATOM 509 CZ PHE A 35 1.390 -2.157 -15.665 1.00 0.00 C ATOM 0 H PHE A 35 -0.372 2.254 -10.917 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.644 0.975 -13.054 1.00 0.00 H new ATOM 0 HB2 PHE A 35 0.710 1.738 -13.033 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.101 0.568 -11.789 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.824 0.290 -14.996 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.476 -1.064 -12.671 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -0.295 -1.376 -16.722 1.00 0.00 H new ATOM 0 HE2 PHE A 35 3.007 -2.733 -14.393 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.624 -2.889 -16.423 1.00 0.00 H new ATOM 519 N ALA A 36 -2.360 -1.266 -12.402 1.00 0.00 N ATOM 520 CA ALA A 36 -2.861 -2.609 -12.085 1.00 0.00 C ATOM 521 C ALA A 36 -3.319 -2.729 -10.630 1.00 0.00 C ATOM 522 O ALA A 36 -3.467 -3.836 -10.108 1.00 0.00 O ATOM 523 CB ALA A 36 -1.802 -3.657 -12.399 1.00 0.00 C ATOM 0 H ALA A 36 -2.831 -0.833 -13.196 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.735 -2.785 -12.712 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.188 -4.648 -12.159 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.549 -3.613 -13.458 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.909 -3.462 -11.805 1.00 0.00 H new ATOM 529 N ASN A 37 -3.544 -1.582 -9.990 1.00 0.00 N ATOM 530 CA ASN A 37 -3.983 -1.523 -8.596 1.00 0.00 C ATOM 531 C ASN A 37 -3.021 -2.271 -7.675 1.00 0.00 C ATOM 532 O ASN A 37 -3.430 -2.842 -6.662 1.00 0.00 O ATOM 533 CB ASN A 37 -5.402 -2.077 -8.440 1.00 0.00 C ATOM 534 CG ASN A 37 -6.446 -1.184 -9.077 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.553 -0.003 -8.750 1.00 0.00 O ATOM 536 ND2 ASN A 37 -7.223 -1.737 -9.996 1.00 0.00 N ATOM 0 H ASN A 37 -3.427 -0.666 -10.424 1.00 0.00 H new ATOM 0 HA ASN A 37 -3.987 -0.473 -8.304 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.453 -3.068 -8.890 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.628 -2.196 -7.380 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.941 -1.180 -10.460 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.104 -2.720 -10.240 1.00 0.00 H new ATOM 543 N VAL A 38 -1.741 -2.268 -8.028 1.00 0.00 N ATOM 544 CA VAL A 38 -0.737 -2.950 -7.225 1.00 0.00 C ATOM 545 C VAL A 38 -0.024 -1.984 -6.287 1.00 0.00 C ATOM 546 O VAL A 38 0.407 -2.371 -5.207 1.00 0.00 O ATOM 547 CB VAL A 38 0.309 -3.696 -8.089 1.00 0.00 C ATOM 548 CG1 VAL A 38 -0.365 -4.748 -8.954 1.00 0.00 C ATOM 549 CG2 VAL A 38 1.115 -2.731 -8.947 1.00 0.00 C ATOM 0 H VAL A 38 -1.377 -1.804 -8.860 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.278 -3.690 -6.636 1.00 0.00 H new ATOM 0 HB VAL A 38 1.003 -4.195 -7.412 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.386 -5.262 -9.554 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.876 -5.470 -8.317 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.089 -4.268 -9.612 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.839 -3.289 -9.540 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.444 -2.187 -9.612 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.640 -2.024 -8.304 1.00 0.00 H new ATOM 559 N ASN A 39 0.108 -0.731 -6.698 1.00 0.00 N ATOM 560 CA ASN A 39 0.783 0.268 -5.876 1.00 0.00 C ATOM 561 C ASN A 39 0.018 0.535 -4.582 1.00 0.00 C ATOM 562 O ASN A 39 -1.167 0.861 -4.606 1.00 0.00 O ATOM 563 CB ASN A 39 0.976 1.575 -6.653 1.00 0.00 C ATOM 564 CG ASN A 39 2.158 1.525 -7.604 1.00 0.00 C ATOM 565 OD1 ASN A 39 3.265 1.158 -7.214 1.00 0.00 O ATOM 566 ND2 ASN A 39 1.942 1.922 -8.849 1.00 0.00 N ATOM 0 H ASN A 39 -0.241 -0.381 -7.591 1.00 0.00 H new ATOM 0 HA ASN A 39 1.763 -0.133 -5.616 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.070 1.794 -7.218 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.117 2.394 -5.948 1.00 0.00 H new ATOM 0 HD21 ASN A 39 2.709 1.930 -9.522 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.009 2.219 -9.135 1.00 0.00 H new ATOM 573 N CYS A 40 0.709 0.394 -3.458 1.00 0.00 N ATOM 574 CA CYS A 40 0.114 0.618 -2.142 1.00 0.00 C ATOM 575 C CYS A 40 0.355 2.052 -1.681 1.00 0.00 C ATOM 576 O CYS A 40 1.499 2.455 -1.457 1.00 0.00 O ATOM 577 CB CYS A 40 0.706 -0.371 -1.130 1.00 0.00 C ATOM 578 SG CYS A 40 0.438 0.066 0.622 1.00 0.00 S ATOM 0 H CYS A 40 1.692 0.123 -3.430 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.962 0.457 -2.212 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.276 -1.356 -1.313 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.778 -0.453 -1.309 1.00 0.00 H new ATOM 583 N TRP A 41 -0.721 2.819 -1.534 1.00 0.00 N ATOM 584 CA TRP A 41 -0.606 4.201 -1.091 1.00 0.00 C ATOM 585 C TRP A 41 -1.271 4.390 0.257 1.00 0.00 C ATOM 586 O TRP A 41 -2.481 4.191 0.400 1.00 0.00 O ATOM 587 CB TRP A 41 -1.239 5.176 -2.091 1.00 0.00 C ATOM 588 CG TRP A 41 -0.687 5.078 -3.476 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.924 4.098 -4.395 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.204 6.000 -4.094 1.00 0.00 C ATOM 591 NE1 TRP A 41 -0.231 4.361 -5.551 1.00 0.00 N ATOM 592 CE2 TRP A 41 0.471 5.523 -5.389 1.00 0.00 C ATOM 593 CE3 TRP A 41 0.798 7.182 -3.674 1.00 0.00 C ATOM 594 CZ2 TRP A 41 1.314 6.196 -6.268 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.630 7.849 -4.541 1.00 0.00 C ATOM 596 CH2 TRP A 41 1.886 7.357 -5.827 1.00 0.00 C ATOM 0 H TRP A 41 -1.676 2.508 -1.714 1.00 0.00 H new ATOM 0 HA TRP A 41 0.460 4.417 -1.015 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.313 4.996 -2.127 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.099 6.194 -1.727 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -1.563 3.242 -4.237 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -0.239 3.784 -6.392 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.610 7.570 -2.684 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 1.509 5.816 -7.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.096 8.771 -4.224 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.547 7.905 -6.482 1.00 0.00 H new ATOM 607 N CYS A 42 -0.488 4.802 1.233 1.00 0.00 N ATOM 608 CA CYS A 42 -1.004 5.054 2.560 1.00 0.00 C ATOM 609 C CYS A 42 -1.756 6.372 2.560 1.00 0.00 C ATOM 610 O CYS A 42 -1.312 7.345 1.949 1.00 0.00 O ATOM 611 CB CYS A 42 0.129 5.108 3.578 1.00 0.00 C ATOM 612 SG CYS A 42 1.242 3.674 3.527 1.00 0.00 S ATOM 0 H CYS A 42 0.513 4.970 1.130 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.677 4.242 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.712 6.013 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.299 5.187 4.577 1.00 0.00 H new ATOM 617 N GLU A 43 -2.888 6.404 3.236 1.00 0.00 N ATOM 618 CA GLU A 43 -3.682 7.614 3.303 1.00 0.00 C ATOM 619 C GLU A 43 -2.963 8.663 4.131 1.00 0.00 C ATOM 620 O GLU A 43 -2.680 8.449 5.311 1.00 0.00 O ATOM 621 CB GLU A 43 -5.060 7.313 3.888 1.00 0.00 C ATOM 622 CG GLU A 43 -5.948 6.550 2.927 1.00 0.00 C ATOM 623 CD GLU A 43 -6.324 7.388 1.726 1.00 0.00 C ATOM 624 OE1 GLU A 43 -7.196 8.269 1.868 1.00 0.00 O ATOM 625 OE2 GLU A 43 -5.725 7.198 0.650 1.00 0.00 O ATOM 0 H GLU A 43 -3.277 5.610 3.744 1.00 0.00 H new ATOM 0 HA GLU A 43 -3.818 8.004 2.294 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.943 6.735 4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -5.547 8.249 4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.434 5.648 2.595 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.852 6.229 3.444 1.00 0.00 H new ATOM 632 N THR A 44 -2.650 9.781 3.502 1.00 0.00 N ATOM 633 CA THR A 44 -1.948 10.861 4.177 1.00 0.00 C ATOM 634 C THR A 44 -2.649 12.196 3.941 1.00 0.00 C ATOM 635 O THR A 44 -3.862 12.184 3.630 1.00 0.00 O ATOM 636 CB THR A 44 -0.482 10.954 3.708 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.418 11.019 2.277 1.00 0.00 O ATOM 638 CG2 THR A 44 0.326 9.765 4.204 1.00 0.00 C ATOM 639 OXT THR A 44 -1.994 13.254 4.062 1.00 0.00 O ATOM 0 H THR A 44 -2.870 9.966 2.524 1.00 0.00 H new ATOM 0 HA THR A 44 -1.958 10.639 5.244 1.00 0.00 H new ATOM 0 HB THR A 44 -0.054 11.864 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.449 10.679 1.973 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.356 9.856 3.859 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.309 9.743 5.294 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.107 8.843 3.815 1.00 0.00 H new