USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 259 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 3 THR OG1 : rot -26:sc= 0.236 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -16:sc= 0.176 USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= -0.241 (180deg=-1.18) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 21 HIS : no HD1:sc= -0.0185 X(o=-0.019,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 23 THR OG1 : rot -103:sc= -0.0128 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.033) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.2 K(o=-0.2,f=-1.7) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 -0.272 -3.140 -5.475 1.00 0.00 N ATOM 36 CA THR A 3 -0.380 -1.783 -5.976 1.00 0.00 C ATOM 37 C THR A 3 0.962 -1.393 -6.568 1.00 0.00 C ATOM 38 O THR A 3 2.001 -1.943 -6.203 1.00 0.00 O ATOM 39 CB THR A 3 -0.834 -0.812 -4.884 1.00 0.00 C ATOM 40 OG1 THR A 3 -0.209 -1.070 -3.636 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.355 -0.955 -4.701 1.00 0.00 C ATOM 0 HA THR A 3 -1.146 -1.732 -6.750 1.00 0.00 H new ATOM 0 HB THR A 3 -0.556 0.194 -5.199 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.049 -2.014 -3.588 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.694 -0.269 -3.925 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.858 -0.720 -5.639 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.592 -1.978 -4.409 1.00 0.00 H new ATOM 49 N ASN A 4 0.940 -0.429 -7.524 1.00 0.00 N ATOM 50 CA ASN A 4 2.094 0.027 -8.265 1.00 0.00 C ATOM 51 C ASN A 4 1.994 1.530 -8.371 1.00 0.00 C ATOM 52 O ASN A 4 2.112 2.113 -9.447 1.00 0.00 O ATOM 53 CB ASN A 4 2.254 -0.685 -9.651 1.00 0.00 C ATOM 54 CG ASN A 4 0.972 -0.723 -10.516 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.037 -1.480 -10.232 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.959 0.104 -11.608 1.00 0.00 N ATOM 0 H ASN A 4 0.082 0.053 -7.792 1.00 0.00 H new ATOM 0 HA ASN A 4 3.008 -0.243 -7.735 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.039 -0.180 -10.214 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.590 -1.708 -9.481 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.151 0.114 -12.231 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.757 0.710 -11.798 1.00 0.00 H new ATOM 63 N VAL A 5 1.807 2.194 -7.192 1.00 0.00 N ATOM 64 CA VAL A 5 1.789 3.640 -6.991 1.00 0.00 C ATOM 65 C VAL A 5 3.181 4.034 -6.517 1.00 0.00 C ATOM 66 O VAL A 5 4.102 3.222 -6.555 1.00 0.00 O ATOM 67 CB VAL A 5 0.684 4.068 -6.007 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.228 5.522 -6.268 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.519 3.117 -6.173 1.00 0.00 C ATOM 0 H VAL A 5 1.658 1.688 -6.319 1.00 0.00 H new ATOM 0 HA VAL A 5 1.550 4.158 -7.919 1.00 0.00 H new ATOM 0 HB VAL A 5 1.080 4.017 -4.993 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.552 5.792 -5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.076 6.196 -6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.162 5.604 -7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.310 3.408 -5.482 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.891 3.176 -7.196 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.207 2.095 -5.958 1.00 0.00 H new ATOM 79 N SER A 6 3.372 5.294 -6.056 1.00 0.00 N ATOM 80 CA SER A 6 4.587 5.774 -5.426 1.00 0.00 C ATOM 81 C SER A 6 4.223 6.197 -4.030 1.00 0.00 C ATOM 82 O SER A 6 3.262 6.938 -3.828 1.00 0.00 O ATOM 83 CB SER A 6 5.316 6.901 -6.209 1.00 0.00 C ATOM 84 OG SER A 6 4.434 7.916 -6.686 1.00 0.00 O ATOM 0 H SER A 6 2.651 6.013 -6.123 1.00 0.00 H new ATOM 0 HA SER A 6 5.318 4.965 -5.414 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.067 7.356 -5.563 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.846 6.463 -7.055 1.00 0.00 H new ATOM 0 HG SER A 6 4.949 8.597 -7.168 1.00 0.00 H new ATOM 90 N CYS A 7 5.016 5.716 -3.033 1.00 0.00 N ATOM 91 CA CYS A 7 4.799 5.999 -1.614 1.00 0.00 C ATOM 92 C CYS A 7 5.757 7.064 -1.117 1.00 0.00 C ATOM 93 O CYS A 7 6.685 7.463 -1.820 1.00 0.00 O ATOM 94 CB CYS A 7 4.827 4.728 -0.701 1.00 0.00 C ATOM 95 SG CYS A 7 6.465 4.008 -0.265 1.00 0.00 S ATOM 0 H CYS A 7 5.824 5.119 -3.208 1.00 0.00 H new ATOM 0 HA CYS A 7 3.782 6.385 -1.539 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.313 4.974 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.242 3.951 -1.193 1.00 0.00 H new ATOM 100 N THR A 8 5.542 7.505 0.151 1.00 0.00 N ATOM 101 CA THR A 8 6.411 8.390 0.904 1.00 0.00 C ATOM 102 C THR A 8 6.731 7.665 2.195 1.00 0.00 C ATOM 103 O THR A 8 7.899 7.449 2.518 1.00 0.00 O ATOM 104 CB THR A 8 5.836 9.796 1.140 1.00 0.00 C ATOM 105 OG1 THR A 8 4.465 9.776 1.537 1.00 0.00 O ATOM 106 CG2 THR A 8 5.970 10.610 -0.166 1.00 0.00 C ATOM 0 H THR A 8 4.716 7.229 0.682 1.00 0.00 H new ATOM 0 HA THR A 8 7.313 8.596 0.328 1.00 0.00 H new ATOM 0 HB THR A 8 6.401 10.250 1.954 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.151 10.694 1.675 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.566 11.611 -0.014 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.022 10.682 -0.444 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.417 10.113 -0.963 1.00 0.00 H new ATOM 114 N THR A 9 5.673 7.282 2.959 1.00 0.00 N ATOM 115 CA THR A 9 5.753 6.609 4.244 1.00 0.00 C ATOM 116 C THR A 9 4.811 5.422 4.182 1.00 0.00 C ATOM 117 O THR A 9 3.890 5.383 3.367 1.00 0.00 O ATOM 118 CB THR A 9 5.435 7.519 5.442 1.00 0.00 C ATOM 119 OG1 THR A 9 4.228 8.258 5.276 1.00 0.00 O ATOM 120 CG2 THR A 9 6.595 8.510 5.665 1.00 0.00 C ATOM 0 H THR A 9 4.710 7.450 2.667 1.00 0.00 H new ATOM 0 HA THR A 9 6.782 6.292 4.414 1.00 0.00 H new ATOM 0 HB THR A 9 5.306 6.865 6.304 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.075 8.817 6.067 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.366 9.153 6.515 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.513 7.957 5.866 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.728 9.122 4.773 1.00 0.00 H new ATOM 128 N SER A 10 5.044 4.430 5.088 1.00 0.00 N ATOM 129 CA SER A 10 4.299 3.190 5.270 1.00 0.00 C ATOM 130 C SER A 10 3.159 3.357 6.270 1.00 0.00 C ATOM 131 O SER A 10 3.102 2.658 7.283 1.00 0.00 O ATOM 132 CB SER A 10 5.243 2.055 5.757 1.00 0.00 C ATOM 133 OG SER A 10 6.292 1.838 4.823 1.00 0.00 O ATOM 0 H SER A 10 5.818 4.500 5.749 1.00 0.00 H new ATOM 0 HA SER A 10 3.873 2.926 4.302 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.663 2.316 6.728 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.674 1.135 5.892 1.00 0.00 H new ATOM 0 HG SER A 10 6.064 2.263 3.970 1.00 0.00 H new ATOM 139 N LYS A 11 2.234 4.310 5.990 1.00 0.00 N ATOM 140 CA LYS A 11 1.151 4.719 6.856 1.00 0.00 C ATOM 141 C LYS A 11 0.188 5.585 6.075 1.00 0.00 C ATOM 142 O LYS A 11 -1.016 5.540 6.327 1.00 0.00 O ATOM 143 CB LYS A 11 1.594 5.411 8.177 1.00 0.00 C ATOM 144 CG LYS A 11 2.549 6.612 8.048 1.00 0.00 C ATOM 145 CD LYS A 11 2.937 7.194 9.420 1.00 0.00 C ATOM 146 CE LYS A 11 3.991 8.309 9.357 1.00 0.00 C ATOM 147 NZ LYS A 11 5.313 7.777 8.957 1.00 0.00 N ATOM 0 H LYS A 11 2.243 4.824 5.109 1.00 0.00 H new ATOM 0 HA LYS A 11 0.657 3.805 7.187 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.699 5.744 8.702 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.074 4.663 8.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.450 6.303 7.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.076 7.388 7.446 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.041 7.584 9.903 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.314 6.388 10.050 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.674 9.073 8.647 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.071 8.793 10.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.801 8.473 8.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.884 7.591 9.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.185 6.893 8.425 1.00 0.00 H new ATOM 161 N GLU A 12 0.691 6.397 5.092 1.00 0.00 N ATOM 162 CA GLU A 12 -0.036 7.318 4.226 1.00 0.00 C ATOM 163 C GLU A 12 -0.877 6.649 3.144 1.00 0.00 C ATOM 164 O GLU A 12 -1.921 7.159 2.740 1.00 0.00 O ATOM 165 CB GLU A 12 0.993 8.279 3.561 1.00 0.00 C ATOM 166 CG GLU A 12 0.557 9.754 3.464 1.00 0.00 C ATOM 167 CD GLU A 12 -0.472 9.985 2.359 1.00 0.00 C ATOM 168 OE1 GLU A 12 -0.135 9.725 1.173 1.00 0.00 O ATOM 169 OE2 GLU A 12 -1.605 10.433 2.685 1.00 0.00 O ATOM 0 H GLU A 12 1.690 6.408 4.889 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.747 7.848 4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.925 8.230 4.123 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.207 7.915 2.556 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.138 10.070 4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.432 10.377 3.278 1.00 0.00 H new ATOM 189 N TRP A 14 -2.513 3.684 2.988 1.00 0.00 N ATOM 190 CA TRP A 14 -3.449 2.729 3.567 1.00 0.00 C ATOM 191 C TRP A 14 -4.852 2.833 2.981 1.00 0.00 C ATOM 192 O TRP A 14 -5.634 1.888 3.093 1.00 0.00 O ATOM 193 CB TRP A 14 -3.508 2.867 5.116 1.00 0.00 C ATOM 194 CG TRP A 14 -2.298 2.280 5.827 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.008 2.152 5.388 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.364 1.575 7.081 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.278 1.397 6.263 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.092 1.007 7.299 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.408 1.365 7.979 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.851 0.186 8.392 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.172 0.517 9.072 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.918 -0.083 9.259 1.00 0.00 C ATOM 0 HA TRP A 14 -3.065 1.742 3.308 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.595 3.922 5.375 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.409 2.374 5.482 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.621 2.586 4.478 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.709 1.162 6.163 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.368 1.839 7.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.129 -0.232 8.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.966 0.324 9.778 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.773 -0.764 10.085 1.00 0.00 H new ATOM 213 N SER A 15 -5.199 3.982 2.320 1.00 0.00 N ATOM 214 CA SER A 15 -6.435 4.235 1.593 1.00 0.00 C ATOM 215 C SER A 15 -6.306 3.827 0.132 1.00 0.00 C ATOM 216 O SER A 15 -7.267 3.900 -0.627 1.00 0.00 O ATOM 217 CB SER A 15 -6.902 5.717 1.729 1.00 0.00 C ATOM 218 OG SER A 15 -5.893 6.659 1.369 1.00 0.00 O ATOM 0 H SER A 15 -4.572 4.786 2.294 1.00 0.00 H new ATOM 0 HA SER A 15 -7.208 3.615 2.048 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.778 5.874 1.100 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.211 5.901 2.758 1.00 0.00 H new ATOM 0 HG SER A 15 -6.243 7.569 1.472 1.00 0.00 H new ATOM 224 N VAL A 16 -5.089 3.362 -0.266 1.00 0.00 N ATOM 225 CA VAL A 16 -4.721 2.860 -1.583 1.00 0.00 C ATOM 226 C VAL A 16 -4.855 1.348 -1.593 1.00 0.00 C ATOM 227 O VAL A 16 -5.095 0.752 -2.639 1.00 0.00 O ATOM 228 CB VAL A 16 -3.299 3.293 -1.951 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.868 2.781 -3.342 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.216 4.835 -1.888 1.00 0.00 C ATOM 0 H VAL A 16 -4.301 3.334 0.381 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.391 3.281 -2.333 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.609 2.849 -1.233 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.853 3.116 -3.554 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.901 1.692 -3.355 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.545 3.174 -4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.207 5.156 -2.148 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.927 5.267 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.455 5.171 -0.879 1.00 0.00 H new ATOM 240 N CYS A 17 -4.771 0.691 -0.399 1.00 0.00 N ATOM 241 CA CYS A 17 -5.172 -0.694 -0.158 1.00 0.00 C ATOM 242 C CYS A 17 -6.695 -0.890 -0.153 1.00 0.00 C ATOM 243 O CYS A 17 -7.186 -1.967 -0.480 1.00 0.00 O ATOM 244 CB CYS A 17 -4.624 -1.210 1.209 1.00 0.00 C ATOM 245 SG CYS A 17 -2.927 -1.855 1.140 1.00 0.00 S ATOM 0 H CYS A 17 -4.407 1.143 0.440 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.747 -1.261 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.661 -0.396 1.933 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.284 -1.995 1.578 1.00 0.00 H new ATOM 250 N GLN A 18 -7.457 0.165 0.250 1.00 0.00 N ATOM 251 CA GLN A 18 -8.876 0.163 0.539 1.00 0.00 C ATOM 252 C GLN A 18 -9.735 0.453 -0.681 1.00 0.00 C ATOM 253 O GLN A 18 -10.815 -0.117 -0.833 1.00 0.00 O ATOM 254 CB GLN A 18 -9.139 1.206 1.653 1.00 0.00 C ATOM 255 CG GLN A 18 -10.552 1.159 2.248 1.00 0.00 C ATOM 256 CD GLN A 18 -10.629 2.095 3.461 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.104 3.215 3.430 1.00 0.00 O ATOM 258 NE2 GLN A 18 -11.306 1.615 4.549 1.00 0.00 N ATOM 0 H GLN A 18 -7.046 1.089 0.383 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.159 -0.838 0.866 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -8.416 1.053 2.454 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.962 2.203 1.249 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.284 1.458 1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.799 0.140 2.546 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -11.720 0.683 4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.396 2.189 5.387 1.00 0.00 H new ATOM 267 N ARG A 19 -9.254 1.357 -1.583 1.00 0.00 N ATOM 268 CA ARG A 19 -9.926 1.833 -2.791 1.00 0.00 C ATOM 269 C ARG A 19 -9.744 0.911 -3.983 1.00 0.00 C ATOM 270 O ARG A 19 -10.507 0.968 -4.945 1.00 0.00 O ATOM 271 CB ARG A 19 -9.418 3.249 -3.183 1.00 0.00 C ATOM 272 CG ARG A 19 -9.953 4.359 -2.260 1.00 0.00 C ATOM 273 CD ARG A 19 -11.172 5.106 -2.826 1.00 0.00 C ATOM 274 NE ARG A 19 -12.274 4.123 -3.119 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.547 4.484 -3.473 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.933 5.792 -3.478 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.441 3.513 -3.826 1.00 0.00 N ATOM 0 H ARG A 19 -8.336 1.786 -1.464 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.987 1.859 -2.544 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.328 3.257 -3.158 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.715 3.464 -4.210 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.222 3.921 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.155 5.077 -2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.518 5.853 -2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.895 5.639 -3.735 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.060 3.128 -3.050 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.269 6.521 -3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.885 6.042 -3.745 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.157 2.533 -3.824 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.392 3.768 -4.092 1.00 0.00 H new ATOM 291 N LEU A 20 -8.708 0.035 -3.919 1.00 0.00 N ATOM 292 CA LEU A 20 -8.332 -0.971 -4.891 1.00 0.00 C ATOM 293 C LEU A 20 -9.046 -2.261 -4.561 1.00 0.00 C ATOM 294 O LEU A 20 -9.841 -2.766 -5.353 1.00 0.00 O ATOM 295 CB LEU A 20 -6.798 -1.186 -4.841 1.00 0.00 C ATOM 296 CG LEU A 20 -5.975 -0.289 -5.797 1.00 0.00 C ATOM 297 CD1 LEU A 20 -5.976 -0.830 -7.241 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.313 1.216 -5.758 1.00 0.00 C ATOM 0 H LEU A 20 -8.079 0.031 -3.116 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.612 -0.647 -5.893 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.456 -1.012 -3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.586 -2.229 -5.075 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.961 -0.350 -5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.387 -0.170 -7.877 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.542 -1.830 -7.255 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.000 -0.873 -7.613 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.678 1.750 -6.465 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.359 1.361 -6.028 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.141 1.602 -4.753 1.00 0.00 H new ATOM 310 N HIS A 21 -8.750 -2.809 -3.352 1.00 0.00 N ATOM 311 CA HIS A 21 -9.264 -4.060 -2.839 1.00 0.00 C ATOM 312 C HIS A 21 -10.291 -3.759 -1.766 1.00 0.00 C ATOM 313 O HIS A 21 -11.361 -3.229 -2.063 1.00 0.00 O ATOM 314 CB HIS A 21 -8.099 -4.941 -2.321 1.00 0.00 C ATOM 315 CG HIS A 21 -7.046 -5.126 -3.376 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.180 -5.939 -4.480 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.856 -4.484 -3.528 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.069 -5.751 -5.237 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.239 -4.878 -4.701 1.00 0.00 N ATOM 0 H HIS A 21 -8.116 -2.352 -2.697 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.757 -4.628 -3.628 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.656 -4.480 -1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.484 -5.913 -2.014 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.450 -3.767 -2.830 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.886 -6.259 -6.172 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.341 -4.563 -5.070 1.00 0.00 H new ATOM 327 N ASN A 22 -9.972 -4.108 -0.497 1.00 0.00 N ATOM 328 CA ASN A 22 -10.866 -4.026 0.647 1.00 0.00 C ATOM 329 C ASN A 22 -10.064 -4.413 1.871 1.00 0.00 C ATOM 330 O ASN A 22 -10.398 -5.364 2.578 1.00 0.00 O ATOM 331 CB ASN A 22 -12.203 -4.856 0.540 1.00 0.00 C ATOM 332 CG ASN A 22 -12.063 -6.350 0.148 1.00 0.00 C ATOM 333 OD1 ASN A 22 -10.983 -6.873 -0.145 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.240 -7.049 0.153 1.00 0.00 N ATOM 0 H ASN A 22 -9.049 -4.465 -0.250 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.230 -3.000 0.703 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.715 -4.802 1.501 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.848 -4.370 -0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.246 -8.039 -0.091 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -14.111 -6.580 0.401 1.00 0.00 H new ATOM 341 N THR A 23 -8.953 -3.677 2.132 1.00 0.00 N ATOM 342 CA THR A 23 -7.989 -3.993 3.169 1.00 0.00 C ATOM 343 C THR A 23 -7.505 -2.660 3.706 1.00 0.00 C ATOM 344 O THR A 23 -7.584 -1.629 3.043 1.00 0.00 O ATOM 345 CB THR A 23 -6.902 -4.998 2.697 1.00 0.00 C ATOM 346 OG1 THR A 23 -5.680 -4.987 3.427 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.554 -4.866 1.210 1.00 0.00 C ATOM 0 H THR A 23 -8.716 -2.835 1.607 1.00 0.00 H new ATOM 0 HA THR A 23 -8.429 -4.552 3.995 1.00 0.00 H new ATOM 0 HB THR A 23 -7.397 -5.949 2.894 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.992 -4.521 2.907 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.789 -5.597 0.949 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.446 -5.045 0.610 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.179 -3.862 1.012 1.00 0.00 H new ATOM 355 N SER A 24 -6.978 -2.693 4.958 1.00 0.00 N ATOM 356 CA SER A 24 -6.413 -1.577 5.684 1.00 0.00 C ATOM 357 C SER A 24 -5.022 -1.971 6.129 1.00 0.00 C ATOM 358 O SER A 24 -4.285 -1.142 6.650 1.00 0.00 O ATOM 359 CB SER A 24 -7.257 -1.186 6.928 1.00 0.00 C ATOM 360 OG SER A 24 -8.551 -0.750 6.535 1.00 0.00 O ATOM 0 H SER A 24 -6.945 -3.558 5.498 1.00 0.00 H new ATOM 0 HA SER A 24 -6.397 -0.709 5.025 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.343 -2.040 7.599 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.753 -0.394 7.482 1.00 0.00 H new ATOM 0 HG SER A 24 -9.071 -0.509 7.330 1.00 0.00 H new ATOM 366 N ARG A 25 -4.619 -3.262 5.921 1.00 0.00 N ATOM 367 CA ARG A 25 -3.334 -3.838 6.282 1.00 0.00 C ATOM 368 C ARG A 25 -2.446 -3.756 5.060 1.00 0.00 C ATOM 369 O ARG A 25 -2.695 -4.374 4.027 1.00 0.00 O ATOM 370 CB ARG A 25 -3.370 -5.281 6.876 1.00 0.00 C ATOM 371 CG ARG A 25 -4.256 -6.314 6.153 1.00 0.00 C ATOM 372 CD ARG A 25 -5.730 -6.238 6.577 1.00 0.00 C ATOM 373 NE ARG A 25 -6.589 -6.898 5.524 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.835 -7.408 5.779 1.00 0.00 C ATOM 375 NH1 ARG A 25 -8.332 -7.451 7.049 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.593 -7.870 4.742 1.00 0.00 N ATOM 0 H ARG A 25 -5.231 -3.944 5.472 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.940 -3.254 7.114 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.350 -5.665 6.896 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.705 -5.213 7.911 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.184 -6.157 5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.876 -7.316 6.355 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.869 -6.733 7.538 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.029 -5.198 6.707 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.223 -6.968 4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.774 -7.100 7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.262 -7.834 7.220 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.230 -7.833 3.789 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.522 -8.252 4.920 1.00 0.00 H new ATOM 390 N GLY A 26 -1.400 -2.915 5.181 1.00 0.00 N ATOM 391 CA GLY A 26 -0.556 -2.523 4.086 1.00 0.00 C ATOM 392 C GLY A 26 0.601 -1.807 4.690 1.00 0.00 C ATOM 393 O GLY A 26 0.556 -1.401 5.849 1.00 0.00 O ATOM 0 H GLY A 26 -1.131 -2.493 6.070 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.223 -3.393 3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.094 -1.878 3.391 1.00 0.00 H new ATOM 397 N LYS A 27 1.692 -1.649 3.901 1.00 0.00 N ATOM 398 CA LYS A 27 2.856 -0.851 4.225 1.00 0.00 C ATOM 399 C LYS A 27 3.268 -0.294 2.884 1.00 0.00 C ATOM 400 O LYS A 27 2.435 -0.106 1.997 1.00 0.00 O ATOM 401 CB LYS A 27 4.029 -1.629 4.905 1.00 0.00 C ATOM 402 CG LYS A 27 3.664 -2.274 6.252 1.00 0.00 C ATOM 403 CD LYS A 27 4.848 -2.964 6.944 1.00 0.00 C ATOM 404 CE LYS A 27 4.504 -3.505 8.341 1.00 0.00 C ATOM 405 NZ LYS A 27 3.423 -4.518 8.282 1.00 0.00 N ATOM 0 H LYS A 27 1.768 -2.100 2.989 1.00 0.00 H new ATOM 0 HA LYS A 27 2.613 -0.098 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.376 -2.407 4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.863 -0.944 5.058 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.263 -1.508 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.871 -3.005 6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.196 -3.786 6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.673 -2.257 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.394 -3.947 8.790 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.197 -2.681 8.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.275 -4.923 9.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.544 -4.069 7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.692 -5.274 7.620 1.00 0.00 H new ATOM 419 N CYS A 28 4.587 -0.039 2.707 1.00 0.00 N ATOM 420 CA CYS A 28 5.179 0.350 1.450 1.00 0.00 C ATOM 421 C CYS A 28 6.614 -0.078 1.556 1.00 0.00 C ATOM 422 O CYS A 28 7.049 -0.562 2.600 1.00 0.00 O ATOM 423 CB CYS A 28 4.910 1.869 1.106 1.00 0.00 C ATOM 424 SG CYS A 28 6.107 3.173 1.552 1.00 0.00 S ATOM 0 H CYS A 28 5.266 -0.106 3.466 1.00 0.00 H new ATOM 0 HA CYS A 28 4.730 -0.136 0.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.763 1.929 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.962 2.136 1.572 1.00 0.00 H new ATOM 429 N MET A 29 7.391 0.083 0.451 1.00 0.00 N ATOM 430 CA MET A 29 8.765 -0.361 0.335 1.00 0.00 C ATOM 431 C MET A 29 9.634 0.872 0.421 1.00 0.00 C ATOM 432 O MET A 29 9.455 1.692 1.323 1.00 0.00 O ATOM 433 CB MET A 29 8.967 -1.216 -0.947 1.00 0.00 C ATOM 434 CG MET A 29 10.132 -2.219 -0.845 1.00 0.00 C ATOM 435 SD MET A 29 10.291 -3.300 -2.297 1.00 0.00 S ATOM 436 CE MET A 29 11.653 -4.281 -1.603 1.00 0.00 C ATOM 0 H MET A 29 7.049 0.540 -0.394 1.00 0.00 H new ATOM 0 HA MET A 29 9.051 -1.034 1.143 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.047 -1.761 -1.158 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.145 -0.551 -1.792 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.063 -1.669 -0.708 1.00 0.00 H new ATOM 0 HG3 MET A 29 9.993 -2.836 0.043 1.00 0.00 H new ATOM 0 HE1 MET A 29 11.953 -5.045 -2.320 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.500 -3.629 -1.392 1.00 0.00 H new ATOM 0 HE3 MET A 29 11.324 -4.758 -0.680 1.00 0.00 H new ATOM 446 N ASN A 30 10.586 1.049 -0.529 1.00 0.00 N ATOM 447 CA ASN A 30 11.459 2.207 -0.647 1.00 0.00 C ATOM 448 C ASN A 30 10.824 3.351 -1.420 1.00 0.00 C ATOM 449 O ASN A 30 11.032 4.515 -1.082 1.00 0.00 O ATOM 450 CB ASN A 30 12.881 1.841 -1.188 1.00 0.00 C ATOM 451 CG ASN A 30 12.872 0.976 -2.467 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.588 -0.226 -2.416 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.221 1.609 -3.627 1.00 0.00 N ATOM 0 H ASN A 30 10.760 0.353 -1.254 1.00 0.00 H new ATOM 0 HA ASN A 30 11.603 2.571 0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.428 2.762 -1.390 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.428 1.310 -0.409 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.256 1.087 -4.502 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.447 2.604 -3.617 1.00 0.00 H new ATOM 460 N LYS A 31 10.052 3.030 -2.489 1.00 0.00 N ATOM 461 CA LYS A 31 9.536 3.995 -3.439 1.00 0.00 C ATOM 462 C LYS A 31 8.121 3.691 -3.885 1.00 0.00 C ATOM 463 O LYS A 31 7.601 4.478 -4.673 1.00 0.00 O ATOM 464 CB LYS A 31 10.410 4.057 -4.725 1.00 0.00 C ATOM 465 CG LYS A 31 11.798 4.697 -4.535 1.00 0.00 C ATOM 466 CD LYS A 31 12.728 4.530 -5.748 1.00 0.00 C ATOM 467 CE LYS A 31 12.272 5.278 -7.007 1.00 0.00 C ATOM 468 NZ LYS A 31 13.260 5.112 -8.100 1.00 0.00 N ATOM 0 H LYS A 31 9.777 2.071 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 31 9.555 4.945 -2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.542 3.044 -5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.869 4.617 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.673 5.760 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.275 4.256 -3.660 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.725 4.877 -5.476 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.812 3.469 -5.982 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.300 4.902 -7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.146 6.337 -6.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.934 5.625 -8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.180 5.492 -7.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.360 4.102 -8.327 1.00 0.00 H new ATOM 482 N LYS A 32 7.446 2.577 -3.470 1.00 0.00 N ATOM 483 CA LYS A 32 6.167 2.226 -4.051 1.00 0.00 C ATOM 484 C LYS A 32 5.287 1.710 -2.969 1.00 0.00 C ATOM 485 O LYS A 32 5.774 1.242 -1.944 1.00 0.00 O ATOM 486 CB LYS A 32 6.260 1.207 -5.209 1.00 0.00 C ATOM 487 CG LYS A 32 6.555 -0.256 -4.842 1.00 0.00 C ATOM 488 CD LYS A 32 6.482 -1.143 -6.086 1.00 0.00 C ATOM 489 CE LYS A 32 6.325 -2.632 -5.756 1.00 0.00 C ATOM 490 NZ LYS A 32 6.118 -3.432 -6.986 1.00 0.00 N ATOM 0 H LYS A 32 7.779 1.936 -2.750 1.00 0.00 H new ATOM 0 HA LYS A 32 5.752 3.129 -4.499 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.318 1.233 -5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.037 1.546 -5.894 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.544 -0.332 -4.391 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.838 -0.603 -4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.643 -0.824 -6.704 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.386 -1.002 -6.679 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.213 -2.987 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.480 -2.771 -5.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.015 -4.436 -6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.258 -3.107 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.936 -3.316 -7.617 1.00 0.00 H new ATOM 517 N ARG A 34 2.477 -0.999 -1.428 1.00 0.00 N ATOM 518 CA ARG A 34 2.282 -2.434 -1.406 1.00 0.00 C ATOM 519 C ARG A 34 1.137 -2.660 -0.453 1.00 0.00 C ATOM 520 O ARG A 34 0.648 -1.727 0.185 1.00 0.00 O ATOM 521 CB ARG A 34 3.534 -3.262 -0.992 1.00 0.00 C ATOM 522 CG ARG A 34 4.688 -3.169 -2.010 1.00 0.00 C ATOM 523 CD ARG A 34 5.501 -4.463 -2.168 1.00 0.00 C ATOM 524 NE ARG A 34 6.236 -4.777 -0.893 1.00 0.00 N ATOM 525 CZ ARG A 34 6.555 -6.052 -0.506 1.00 0.00 C ATOM 526 NH1 ARG A 34 6.060 -7.137 -1.168 1.00 0.00 N ATOM 527 NH2 ARG A 34 7.386 -6.245 0.559 1.00 0.00 N ATOM 0 HA ARG A 34 2.077 -2.788 -2.417 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.886 -2.915 -0.021 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.247 -4.307 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.278 -2.891 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.360 -2.367 -1.706 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.837 -5.288 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 34 6.211 -4.357 -2.988 1.00 0.00 H new ATOM 0 HE ARG A 34 6.510 -4.003 -0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.440 -7.007 -1.967 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.310 -8.078 -0.864 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.766 -5.443 1.062 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.628 -7.192 0.852 1.00 0.00 H new ATOM 541 N CYS A 35 0.662 -3.927 -0.366 1.00 0.00 N ATOM 542 CA CYS A 35 -0.484 -4.313 0.412 1.00 0.00 C ATOM 543 C CYS A 35 -0.152 -5.685 0.925 1.00 0.00 C ATOM 544 O CYS A 35 0.466 -6.499 0.243 1.00 0.00 O ATOM 545 CB CYS A 35 -1.825 -4.252 -0.366 1.00 0.00 C ATOM 546 SG CYS A 35 -3.215 -3.832 0.728 1.00 0.00 S ATOM 0 H CYS A 35 1.094 -4.710 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.662 -3.610 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.751 -3.511 -1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.014 -5.214 -0.842 1.00 0.00 H new ATOM 551 N TYR A 36 -0.533 -5.913 2.200 1.00 0.00 N ATOM 552 CA TYR A 36 -0.013 -6.944 3.080 1.00 0.00 C ATOM 553 C TYR A 36 -1.212 -7.647 3.656 1.00 0.00 C ATOM 554 O TYR A 36 -1.267 -7.993 4.835 1.00 0.00 O ATOM 555 CB TYR A 36 0.833 -6.301 4.209 1.00 0.00 C ATOM 556 CG TYR A 36 2.221 -5.963 3.746 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.425 -4.800 2.997 1.00 0.00 C ATOM 558 CD2 TYR A 36 3.334 -6.727 4.134 1.00 0.00 C ATOM 559 CE1 TYR A 36 3.711 -4.365 2.682 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.631 -6.295 3.824 1.00 0.00 C ATOM 561 CZ TYR A 36 4.822 -5.096 3.118 1.00 0.00 C ATOM 562 OH TYR A 36 6.123 -4.597 2.888 1.00 0.00 O ATOM 0 H TYR A 36 -1.249 -5.345 2.653 1.00 0.00 H new ATOM 0 HA TYR A 36 0.633 -7.641 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.338 -5.397 4.563 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.889 -6.986 5.055 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.573 -4.230 2.657 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.190 -7.651 4.674 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.850 -3.465 2.102 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.483 -6.884 4.128 1.00 0.00 H new ATOM 0 HH TYR A 36 6.783 -5.223 3.253 1.00 0.00 H new ATOM 572 N SER A 37 -2.208 -7.867 2.775 1.00 0.00 N ATOM 573 CA SER A 37 -3.452 -8.557 3.047 1.00 0.00 C ATOM 574 C SER A 37 -3.229 -10.078 2.964 1.00 0.00 C ATOM 575 O SER A 37 -2.818 -10.555 1.873 1.00 0.00 O ATOM 576 CB SER A 37 -4.556 -8.138 2.051 1.00 0.00 C ATOM 577 OG SER A 37 -5.836 -8.615 2.450 1.00 0.00 O ATOM 578 OXT SER A 37 -3.471 -10.771 3.988 1.00 0.00 O ATOM 0 H SER A 37 -2.148 -7.545 1.809 1.00 0.00 H new ATOM 0 HA SER A 37 -3.779 -8.285 4.050 1.00 0.00 H new ATOM 0 HB2 SER A 37 -4.581 -7.051 1.972 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.317 -8.524 1.060 1.00 0.00 H new ATOM 0 HG SER A 37 -6.509 -8.330 1.798 1.00 0.00 H new