USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 207 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 7 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0217) USER MOD Single : A 11 SER OG : rot -103:sc= 0.111 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 16 THR OG1 : rot 46:sc= 1.28 USER MOD Single : A 19 LYS NZ :NH3+ 168:sc= -0.0218 (180deg=-0.222) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 170:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0638 K(o=-0.064,f=-0.88) USER MOD Single : A 31 ASN : amide:sc= -0.0271 K(o=-0.027,f=-0.8) USER MOD Single : A 32 ASN : amide:sc= 0.492 K(o=0.49,f=-0.5) USER MOD Single : A 33 GLN : amide:sc= 2.01 K(o=2,f=-5.8!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N LEU A 3 3.262 -0.832 6.664 1.00 0.00 N ATOM 28 CA LEU A 3 3.664 0.479 6.198 1.00 0.00 C ATOM 29 C LEU A 3 4.935 0.382 5.365 1.00 0.00 C ATOM 30 O LEU A 3 5.861 -0.336 5.735 1.00 0.00 O ATOM 31 CB LEU A 3 3.733 1.512 7.331 1.00 0.00 C ATOM 32 CG LEU A 3 4.839 1.259 8.367 1.00 0.00 C ATOM 33 CD1 LEU A 3 5.095 2.553 9.149 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.486 0.145 9.365 1.00 0.00 C ATOM 0 HA LEU A 3 2.887 0.861 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.882 2.500 6.895 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.772 1.532 7.844 1.00 0.00 H new ATOM 0 HG LEU A 3 5.724 0.938 7.818 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.879 2.383 9.887 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.409 3.338 8.461 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.180 2.859 9.656 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.307 0.015 10.070 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.581 0.417 9.908 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.320 -0.787 8.826 1.00 0.00 H new ATOM 45 N ILE A 4 4.913 1.007 4.186 1.00 0.00 N ATOM 46 CA ILE A 4 5.838 0.767 3.116 1.00 0.00 C ATOM 47 C ILE A 4 6.063 2.115 2.429 1.00 0.00 C ATOM 48 O ILE A 4 5.210 3.001 2.520 1.00 0.00 O ATOM 49 CB ILE A 4 5.189 -0.290 2.196 1.00 0.00 C ATOM 50 CG1 ILE A 4 4.212 0.279 1.167 1.00 0.00 C ATOM 51 CG2 ILE A 4 4.396 -1.358 2.978 1.00 0.00 C ATOM 52 CD1 ILE A 4 4.426 -0.370 -0.181 1.00 0.00 C ATOM 0 H ILE A 4 4.218 1.718 3.958 1.00 0.00 H new ATOM 0 HA ILE A 4 6.808 0.382 3.432 1.00 0.00 H new ATOM 0 HB ILE A 4 6.053 -0.720 1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 4 3.187 0.112 1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.349 1.357 1.084 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.963 -2.074 2.279 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.065 -1.879 3.663 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.599 -0.877 3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.722 0.047 -0.901 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.445 -0.181 -0.518 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.265 -1.445 -0.097 1.00 0.00 H new ATOM 63 N ASP A 5 7.159 2.247 1.683 1.00 0.00 N ATOM 64 CA ASP A 5 7.578 3.507 1.084 1.00 0.00 C ATOM 65 C ASP A 5 7.654 3.384 -0.438 1.00 0.00 C ATOM 66 O ASP A 5 8.466 4.040 -1.089 1.00 0.00 O ATOM 67 CB ASP A 5 8.901 3.950 1.727 1.00 0.00 C ATOM 68 CG ASP A 5 8.652 4.666 3.046 1.00 0.00 C ATOM 69 OD1 ASP A 5 8.391 3.960 4.042 1.00 0.00 O ATOM 70 OD2 ASP A 5 8.690 5.915 3.025 1.00 0.00 O ATOM 0 H ASP A 5 7.787 1.470 1.477 1.00 0.00 H new ATOM 0 HA ASP A 5 6.840 4.285 1.280 1.00 0.00 H new ATOM 0 HB2 ASP A 5 9.537 3.081 1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.437 4.611 1.046 1.00 0.00 H new ATOM 74 N VAL A 6 6.782 2.559 -1.027 1.00 0.00 N ATOM 75 CA VAL A 6 6.658 2.512 -2.475 1.00 0.00 C ATOM 76 C VAL A 6 5.735 3.653 -2.911 1.00 0.00 C ATOM 77 O VAL A 6 4.693 3.903 -2.307 1.00 0.00 O ATOM 78 CB VAL A 6 6.201 1.129 -2.968 1.00 0.00 C ATOM 79 CG1 VAL A 6 6.035 1.108 -4.493 1.00 0.00 C ATOM 80 CG2 VAL A 6 7.250 0.070 -2.590 1.00 0.00 C ATOM 0 H VAL A 6 6.161 1.924 -0.525 1.00 0.00 H new ATOM 0 HA VAL A 6 7.632 2.658 -2.942 1.00 0.00 H new ATOM 0 HB VAL A 6 5.242 0.912 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.711 0.117 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.288 1.845 -4.788 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.987 1.347 -4.966 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.922 -0.908 -2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.204 0.321 -3.054 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.368 0.046 -1.507 1.00 0.00 H new ATOM 90 N LYS A 7 6.173 4.367 -3.945 1.00 0.00 N ATOM 91 CA LYS A 7 5.556 5.570 -4.463 1.00 0.00 C ATOM 92 C LYS A 7 4.176 5.299 -5.047 1.00 0.00 C ATOM 93 O LYS A 7 4.058 4.978 -6.227 1.00 0.00 O ATOM 94 CB LYS A 7 6.492 6.206 -5.496 1.00 0.00 C ATOM 95 CG LYS A 7 7.763 6.734 -4.815 1.00 0.00 C ATOM 96 CD LYS A 7 9.029 6.304 -5.568 1.00 0.00 C ATOM 97 CE LYS A 7 9.080 6.733 -7.045 1.00 0.00 C ATOM 98 NZ LYS A 7 8.831 8.176 -7.223 1.00 0.00 N ATOM 0 H LYS A 7 7.010 4.103 -4.465 1.00 0.00 H new ATOM 0 HA LYS A 7 5.402 6.268 -3.640 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.758 5.471 -6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.980 7.022 -6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.723 7.822 -4.762 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.806 6.366 -3.790 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.898 6.716 -5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.114 5.219 -5.517 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.057 6.482 -7.459 1.00 0.00 H new ATOM 0 HE3 LYS A 7 8.339 6.167 -7.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.926 8.423 -8.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.869 8.405 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.522 8.719 -6.666 1.00 0.00 H new ATOM 108 N CYS A 8 3.138 5.486 -4.228 1.00 0.00 N ATOM 109 CA CYS A 8 1.760 5.394 -4.713 1.00 0.00 C ATOM 110 C CYS A 8 1.518 6.396 -5.833 1.00 0.00 C ATOM 111 O CYS A 8 1.883 7.569 -5.727 1.00 0.00 O ATOM 112 CB CYS A 8 0.720 5.608 -3.636 1.00 0.00 C ATOM 113 SG CYS A 8 0.178 7.290 -3.216 1.00 0.00 S ATOM 0 H CYS A 8 3.224 5.700 -3.234 1.00 0.00 H new ATOM 0 HA CYS A 8 1.648 4.373 -5.077 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.167 5.045 -3.926 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.102 5.153 -2.722 1.00 0.00 H new ATOM 117 N PHE A 9 0.848 5.913 -6.865 1.00 0.00 N ATOM 118 CA PHE A 9 0.011 6.661 -7.775 1.00 0.00 C ATOM 119 C PHE A 9 -1.423 6.646 -7.233 1.00 0.00 C ATOM 120 O PHE A 9 -2.180 7.574 -7.508 1.00 0.00 O ATOM 121 CB PHE A 9 0.092 6.015 -9.162 1.00 0.00 C ATOM 122 CG PHE A 9 1.484 6.030 -9.766 1.00 0.00 C ATOM 123 CD1 PHE A 9 2.430 5.051 -9.395 1.00 0.00 C ATOM 124 CD2 PHE A 9 1.866 7.061 -10.647 1.00 0.00 C ATOM 125 CE1 PHE A 9 3.741 5.111 -9.891 1.00 0.00 C ATOM 126 CE2 PHE A 9 3.172 7.104 -11.163 1.00 0.00 C ATOM 127 CZ PHE A 9 4.112 6.131 -10.783 1.00 0.00 C ATOM 0 H PHE A 9 0.879 4.921 -7.101 1.00 0.00 H new ATOM 0 HA PHE A 9 0.342 7.696 -7.860 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.252 4.983 -9.092 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.591 6.534 -9.834 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.144 4.252 -8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.152 7.821 -10.927 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.467 4.371 -9.586 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.454 7.886 -11.853 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.117 6.167 -11.176 1.00 0.00 H new ATOM 136 N ALA A 10 -1.810 5.613 -6.466 1.00 0.00 N ATOM 137 CA ALA A 10 -3.146 5.511 -5.884 1.00 0.00 C ATOM 138 C ALA A 10 -3.145 4.565 -4.682 1.00 0.00 C ATOM 139 O ALA A 10 -2.248 3.744 -4.535 1.00 0.00 O ATOM 140 CB ALA A 10 -4.134 5.012 -6.946 1.00 0.00 C ATOM 0 H ALA A 10 -1.200 4.828 -6.236 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.452 6.499 -5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.130 4.937 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.156 5.713 -7.781 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.819 4.032 -7.303 1.00 0.00 H new ATOM 146 N SER A 11 -4.167 4.642 -3.834 1.00 0.00 N ATOM 147 CA SER A 11 -4.400 3.727 -2.726 1.00 0.00 C ATOM 148 C SER A 11 -4.615 2.304 -3.222 1.00 0.00 C ATOM 149 O SER A 11 -4.075 1.358 -2.655 1.00 0.00 O ATOM 150 CB SER A 11 -5.670 4.201 -2.011 1.00 0.00 C ATOM 151 OG SER A 11 -6.571 4.727 -2.973 1.00 0.00 O ATOM 0 H SER A 11 -4.879 5.369 -3.904 1.00 0.00 H new ATOM 0 HA SER A 11 -3.535 3.724 -2.063 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.132 3.372 -1.475 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.424 4.962 -1.270 1.00 0.00 H new ATOM 0 HG SER A 11 -6.553 5.706 -2.937 1.00 0.00 H new ATOM 156 N SER A 12 -5.427 2.141 -4.263 1.00 0.00 N ATOM 157 CA SER A 12 -5.742 0.832 -4.802 1.00 0.00 C ATOM 158 C SER A 12 -4.469 0.066 -5.167 1.00 0.00 C ATOM 159 O SER A 12 -4.394 -1.149 -5.017 1.00 0.00 O ATOM 160 CB SER A 12 -6.689 1.011 -5.993 1.00 0.00 C ATOM 161 OG SER A 12 -6.306 2.149 -6.747 1.00 0.00 O ATOM 0 H SER A 12 -5.881 2.913 -4.751 1.00 0.00 H new ATOM 0 HA SER A 12 -6.246 0.226 -4.049 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.667 0.122 -6.623 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.714 1.126 -5.640 1.00 0.00 H new ATOM 0 HG SER A 12 -6.914 2.257 -7.508 1.00 0.00 H new ATOM 166 N GLU A 13 -3.434 0.786 -5.586 1.00 0.00 N ATOM 167 CA GLU A 13 -2.115 0.234 -5.819 1.00 0.00 C ATOM 168 C GLU A 13 -1.606 -0.555 -4.615 1.00 0.00 C ATOM 169 O GLU A 13 -1.120 -1.671 -4.769 1.00 0.00 O ATOM 170 CB GLU A 13 -1.175 1.403 -5.993 1.00 0.00 C ATOM 171 CG GLU A 13 0.137 1.004 -6.670 1.00 0.00 C ATOM 172 CD GLU A 13 0.983 2.234 -6.940 1.00 0.00 C ATOM 173 OE1 GLU A 13 0.369 3.316 -7.069 1.00 0.00 O ATOM 174 OE2 GLU A 13 2.217 2.080 -7.011 1.00 0.00 O ATOM 0 H GLU A 13 -3.495 1.786 -5.775 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.162 -0.428 -6.684 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.666 2.175 -6.586 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.959 1.839 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.686 0.309 -6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.071 0.485 -7.605 1.00 0.00 H new ATOM 179 N CYS A 14 -1.699 0.037 -3.421 1.00 0.00 N ATOM 180 CA CYS A 14 -1.248 -0.497 -2.158 1.00 0.00 C ATOM 181 C CYS A 14 -1.909 -1.830 -1.925 1.00 0.00 C ATOM 182 O CYS A 14 -1.354 -2.698 -1.261 1.00 0.00 O ATOM 183 CB CYS A 14 -1.693 0.416 -1.020 1.00 0.00 C ATOM 184 SG CYS A 14 -1.352 2.155 -1.147 1.00 0.00 S ATOM 0 H CYS A 14 -2.120 0.960 -3.318 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.162 -0.584 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.770 0.297 -0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.229 0.053 -0.103 1.00 0.00 H new ATOM 188 N TRP A 15 -3.124 -1.967 -2.460 1.00 0.00 N ATOM 189 CA TRP A 15 -3.858 -3.211 -2.304 1.00 0.00 C ATOM 190 C TRP A 15 -3.077 -4.298 -3.032 1.00 0.00 C ATOM 191 O TRP A 15 -2.536 -5.220 -2.420 1.00 0.00 O ATOM 192 CB TRP A 15 -5.295 -3.101 -2.826 1.00 0.00 C ATOM 193 CG TRP A 15 -6.196 -2.065 -2.240 1.00 0.00 C ATOM 194 CD1 TRP A 15 -5.867 -1.199 -1.267 1.00 0.00 C ATOM 195 CD2 TRP A 15 -7.575 -1.752 -2.602 1.00 0.00 C ATOM 196 NE1 TRP A 15 -6.939 -0.384 -0.985 1.00 0.00 N ATOM 197 CE2 TRP A 15 -8.024 -0.675 -1.781 1.00 0.00 C ATOM 198 CE3 TRP A 15 -8.492 -2.259 -3.546 1.00 0.00 C ATOM 199 CZ2 TRP A 15 -9.315 -0.138 -1.882 1.00 0.00 C ATOM 200 CZ3 TRP A 15 -9.789 -1.728 -3.661 1.00 0.00 C ATOM 201 CH2 TRP A 15 -10.204 -0.671 -2.828 1.00 0.00 C ATOM 0 H TRP A 15 -3.607 -1.244 -2.994 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.950 -3.456 -1.246 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -5.243 -2.924 -3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -5.772 -4.071 -2.686 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -4.905 -1.150 -0.779 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -6.931 0.347 -0.273 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -8.192 -3.070 -4.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -9.621 0.675 -1.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -10.472 -2.134 -4.393 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -11.204 -0.272 -2.917 1.00 0.00 H new ATOM 211 N THR A 16 -2.962 -4.155 -4.355 1.00 0.00 N ATOM 212 CA THR A 16 -2.143 -5.019 -5.178 1.00 0.00 C ATOM 213 C THR A 16 -0.719 -5.130 -4.629 1.00 0.00 C ATOM 214 O THR A 16 -0.145 -6.211 -4.711 1.00 0.00 O ATOM 215 CB THR A 16 -2.176 -4.503 -6.627 1.00 0.00 C ATOM 216 OG1 THR A 16 -2.449 -3.120 -6.651 1.00 0.00 O ATOM 217 CG2 THR A 16 -3.293 -5.191 -7.414 1.00 0.00 C ATOM 0 H THR A 16 -3.444 -3.426 -4.881 1.00 0.00 H new ATOM 0 HA THR A 16 -2.547 -6.031 -5.161 1.00 0.00 H new ATOM 0 HB THR A 16 -1.203 -4.714 -7.070 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.888 -2.664 -5.989 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.302 -4.815 -8.437 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.121 -6.267 -7.425 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.253 -4.982 -6.942 1.00 0.00 H new ATOM 225 N ALA A 17 -0.144 -4.071 -4.051 1.00 0.00 N ATOM 226 CA ALA A 17 1.216 -4.139 -3.538 1.00 0.00 C ATOM 227 C ALA A 17 1.308 -5.145 -2.398 1.00 0.00 C ATOM 228 O ALA A 17 2.079 -6.102 -2.470 1.00 0.00 O ATOM 229 CB ALA A 17 1.714 -2.750 -3.116 1.00 0.00 C ATOM 0 H ALA A 17 -0.599 -3.166 -3.930 1.00 0.00 H new ATOM 0 HA ALA A 17 1.871 -4.486 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.733 -2.829 -2.736 1.00 0.00 H new ATOM 0 HB2 ALA A 17 1.698 -2.081 -3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.065 -2.353 -2.335 1.00 0.00 H new ATOM 235 N CYS A 18 0.488 -4.958 -1.361 1.00 0.00 N ATOM 236 CA CYS A 18 0.475 -5.861 -0.222 1.00 0.00 C ATOM 237 C CYS A 18 0.177 -7.281 -0.673 1.00 0.00 C ATOM 238 O CYS A 18 0.704 -8.254 -0.124 1.00 0.00 O ATOM 239 CB CYS A 18 -0.557 -5.440 0.818 1.00 0.00 C ATOM 240 SG CYS A 18 0.104 -5.688 2.482 1.00 0.00 S ATOM 0 H CYS A 18 -0.175 -4.186 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 18 1.464 -5.818 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.822 -4.392 0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.471 -6.020 0.691 1.00 0.00 H new ATOM 244 N LYS A 19 -0.697 -7.396 -1.671 1.00 0.00 N ATOM 245 CA LYS A 19 -1.042 -8.666 -2.243 1.00 0.00 C ATOM 246 C LYS A 19 0.152 -9.354 -2.896 1.00 0.00 C ATOM 247 O LYS A 19 0.412 -10.519 -2.623 1.00 0.00 O ATOM 248 CB LYS A 19 -2.199 -8.460 -3.207 1.00 0.00 C ATOM 249 CG LYS A 19 -3.470 -8.320 -2.401 1.00 0.00 C ATOM 250 CD LYS A 19 -4.661 -9.195 -2.838 1.00 0.00 C ATOM 251 CE LYS A 19 -5.450 -8.630 -4.024 1.00 0.00 C ATOM 252 NZ LYS A 19 -4.657 -8.614 -5.266 1.00 0.00 N ATOM 0 H LYS A 19 -1.178 -6.603 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.355 -9.346 -1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.034 -7.569 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.276 -9.303 -3.894 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.241 -8.550 -1.360 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.783 -7.276 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.293 -10.187 -3.100 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.337 -9.319 -1.992 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.349 -9.227 -4.177 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.776 -7.617 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.282 -8.420 -6.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.930 -7.873 -5.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.199 -9.538 -5.397 1.00 0.00 H new ATOM 262 N LYS A 20 0.857 -8.625 -3.758 1.00 0.00 N ATOM 263 CA LYS A 20 2.050 -9.113 -4.445 1.00 0.00 C ATOM 264 C LYS A 20 3.039 -9.732 -3.455 1.00 0.00 C ATOM 265 O LYS A 20 3.472 -10.862 -3.667 1.00 0.00 O ATOM 266 CB LYS A 20 2.730 -8.005 -5.265 1.00 0.00 C ATOM 267 CG LYS A 20 2.031 -7.661 -6.587 1.00 0.00 C ATOM 268 CD LYS A 20 2.148 -8.784 -7.625 1.00 0.00 C ATOM 269 CE LYS A 20 1.716 -8.275 -9.010 1.00 0.00 C ATOM 270 NZ LYS A 20 1.765 -9.337 -10.037 1.00 0.00 N ATOM 0 H LYS A 20 0.612 -7.665 -4.002 1.00 0.00 H new ATOM 0 HA LYS A 20 1.726 -9.888 -5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.786 -7.104 -4.655 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.754 -8.309 -5.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.978 -7.457 -6.395 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.463 -6.747 -6.995 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.176 -9.145 -7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.525 -9.628 -7.329 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.703 -7.878 -8.949 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.364 -7.451 -9.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.466 -8.948 -10.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.737 -9.699 -10.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.127 -10.112 -9.765 1.00 0.00 H new ATOM 280 N VAL A 21 3.412 -9.005 -2.398 1.00 0.00 N ATOM 281 CA VAL A 21 4.306 -9.551 -1.392 1.00 0.00 C ATOM 282 C VAL A 21 3.640 -10.675 -0.595 1.00 0.00 C ATOM 283 O VAL A 21 4.127 -11.804 -0.587 1.00 0.00 O ATOM 284 CB VAL A 21 4.839 -8.452 -0.446 1.00 0.00 C ATOM 285 CG1 VAL A 21 6.309 -8.180 -0.761 1.00 0.00 C ATOM 286 CG2 VAL A 21 4.108 -7.109 -0.473 1.00 0.00 C ATOM 0 H VAL A 21 3.108 -8.047 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 21 5.157 -9.977 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 21 4.673 -8.863 0.550 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.687 -7.405 -0.094 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.887 -9.093 -0.619 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.404 -7.848 -1.795 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.578 -6.425 0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.160 -6.686 -1.476 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.064 -7.257 -0.196 1.00 0.00 H new ATOM 296 N THR A 22 2.582 -10.343 0.145 1.00 0.00 N ATOM 297 CA THR A 22 2.153 -11.088 1.303 1.00 0.00 C ATOM 298 C THR A 22 0.755 -11.673 1.076 1.00 0.00 C ATOM 299 O THR A 22 0.470 -12.775 1.534 1.00 0.00 O ATOM 300 CB THR A 22 2.227 -10.085 2.464 1.00 0.00 C ATOM 301 OG1 THR A 22 3.567 -9.984 2.902 1.00 0.00 O ATOM 302 CG2 THR A 22 1.317 -10.467 3.613 1.00 0.00 C ATOM 0 H THR A 22 1.996 -9.533 -0.057 1.00 0.00 H new ATOM 0 HA THR A 22 2.777 -11.955 1.518 1.00 0.00 H new ATOM 0 HB THR A 22 1.880 -9.118 2.101 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.622 -9.344 3.642 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.405 -9.727 4.409 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.285 -10.503 3.264 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.605 -11.447 3.995 1.00 0.00 H new ATOM 310 N GLY A 23 -0.123 -10.920 0.407 1.00 0.00 N ATOM 311 CA GLY A 23 -1.504 -11.341 0.140 1.00 0.00 C ATOM 312 C GLY A 23 -2.548 -10.438 0.802 1.00 0.00 C ATOM 313 O GLY A 23 -3.727 -10.489 0.452 1.00 0.00 O ATOM 0 H GLY A 23 0.103 -9.998 0.034 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.672 -11.351 -0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.640 -12.363 0.494 1.00 0.00 H new ATOM 317 N SER A 24 -2.137 -9.599 1.756 1.00 0.00 N ATOM 318 CA SER A 24 -3.049 -8.892 2.659 1.00 0.00 C ATOM 319 C SER A 24 -3.597 -7.646 1.963 1.00 0.00 C ATOM 320 O SER A 24 -3.262 -6.526 2.323 1.00 0.00 O ATOM 321 CB SER A 24 -2.330 -8.567 3.979 1.00 0.00 C ATOM 322 OG SER A 24 -3.230 -8.080 4.960 1.00 0.00 O ATOM 0 H SER A 24 -1.153 -9.389 1.925 1.00 0.00 H new ATOM 0 HA SER A 24 -3.901 -9.525 2.907 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.834 -9.462 4.353 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.553 -7.824 3.797 1.00 0.00 H new ATOM 0 HG SER A 24 -2.776 -8.036 5.827 1.00 0.00 H new ATOM 327 N GLY A 25 -4.411 -7.831 0.922 1.00 0.00 N ATOM 328 CA GLY A 25 -4.655 -6.805 -0.085 1.00 0.00 C ATOM 329 C GLY A 25 -5.551 -5.625 0.325 1.00 0.00 C ATOM 330 O GLY A 25 -6.346 -5.174 -0.492 1.00 0.00 O ATOM 0 H GLY A 25 -4.919 -8.700 0.756 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.692 -6.405 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.103 -7.284 -0.956 1.00 0.00 H new ATOM 334 N GLN A 26 -5.469 -5.141 1.565 1.00 0.00 N ATOM 335 CA GLN A 26 -6.305 -4.102 2.125 1.00 0.00 C ATOM 336 C GLN A 26 -5.387 -2.980 2.600 1.00 0.00 C ATOM 337 O GLN A 26 -4.452 -3.257 3.348 1.00 0.00 O ATOM 338 CB GLN A 26 -7.081 -4.708 3.294 1.00 0.00 C ATOM 339 CG GLN A 26 -7.777 -5.996 2.847 1.00 0.00 C ATOM 340 CD GLN A 26 -8.735 -6.523 3.907 1.00 0.00 C ATOM 341 OE1 GLN A 26 -8.309 -7.088 4.906 1.00 0.00 O ATOM 342 NE2 GLN A 26 -10.040 -6.349 3.703 1.00 0.00 N ATOM 0 H GLN A 26 -4.779 -5.487 2.232 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.013 -3.702 1.399 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.403 -4.919 4.121 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.819 -3.994 3.661 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.325 -5.810 1.923 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.027 -6.756 2.626 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.366 -5.874 2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.713 -6.690 4.389 1.00 0.00 H new ATOM 349 N GLY A 27 -5.609 -1.731 2.177 1.00 0.00 N ATOM 350 CA GLY A 27 -4.714 -0.637 2.532 1.00 0.00 C ATOM 351 C GLY A 27 -5.180 0.692 1.948 1.00 0.00 C ATOM 352 O GLY A 27 -6.270 0.768 1.377 1.00 0.00 O ATOM 0 H GLY A 27 -6.398 -1.458 1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.654 -0.555 3.617 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.709 -0.859 2.173 1.00 0.00 H new ATOM 356 N LYS A 28 -4.356 1.736 2.077 1.00 0.00 N ATOM 357 CA LYS A 28 -4.477 3.005 1.371 1.00 0.00 C ATOM 358 C LYS A 28 -3.072 3.571 1.204 1.00 0.00 C ATOM 359 O LYS A 28 -2.163 3.203 1.949 1.00 0.00 O ATOM 360 CB LYS A 28 -5.358 4.021 2.127 1.00 0.00 C ATOM 361 CG LYS A 28 -6.867 3.731 2.088 1.00 0.00 C ATOM 362 CD LYS A 28 -7.352 3.047 3.376 1.00 0.00 C ATOM 363 CE LYS A 28 -8.786 2.513 3.249 1.00 0.00 C ATOM 364 NZ LYS A 28 -9.778 3.583 3.012 1.00 0.00 N ATOM 0 H LYS A 28 -3.553 1.714 2.705 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.959 2.828 0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.037 4.053 3.168 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.183 5.012 1.709 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.412 4.664 1.945 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.093 3.095 1.232 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.681 2.224 3.622 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.303 3.757 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.830 1.795 2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.050 1.974 4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.727 3.165 2.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.759 4.256 3.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.546 4.082 2.129 1.00 0.00 H new ATOM 374 N CYS A 29 -2.898 4.446 0.212 1.00 0.00 N ATOM 375 CA CYS A 29 -1.626 5.087 -0.042 1.00 0.00 C ATOM 376 C CYS A 29 -1.584 6.373 0.773 1.00 0.00 C ATOM 377 O CYS A 29 -2.633 6.952 1.061 1.00 0.00 O ATOM 378 CB CYS A 29 -1.358 5.370 -1.520 1.00 0.00 C ATOM 379 SG CYS A 29 -1.646 6.994 -2.234 1.00 0.00 S ATOM 0 H CYS A 29 -3.639 4.724 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.834 4.400 0.258 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.312 5.124 -1.705 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.958 4.662 -2.092 1.00 0.00 H new ATOM 383 N GLN A 30 -0.386 6.802 1.155 1.00 0.00 N ATOM 384 CA GLN A 30 -0.157 8.026 1.895 1.00 0.00 C ATOM 385 C GLN A 30 0.828 8.835 1.068 1.00 0.00 C ATOM 386 O GLN A 30 1.975 8.419 0.961 1.00 0.00 O ATOM 387 CB GLN A 30 0.469 7.674 3.253 1.00 0.00 C ATOM 388 CG GLN A 30 0.570 8.878 4.200 1.00 0.00 C ATOM 389 CD GLN A 30 -0.792 9.356 4.701 1.00 0.00 C ATOM 390 OE1 GLN A 30 -1.728 8.574 4.828 1.00 0.00 O ATOM 391 NE2 GLN A 30 -0.915 10.646 4.997 1.00 0.00 N ATOM 0 H GLN A 30 0.472 6.290 0.950 1.00 0.00 H new ATOM 0 HA GLN A 30 -1.078 8.582 2.071 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.125 6.894 3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.465 7.262 3.091 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.192 8.611 5.054 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.070 9.698 3.685 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.119 11.274 4.882 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.805 11.008 5.339 1.00 0.00 H new ATOM 398 N ASN A 31 0.426 9.974 0.508 1.00 0.00 N ATOM 399 CA ASN A 31 1.333 10.868 -0.203 1.00 0.00 C ATOM 400 C ASN A 31 1.915 10.160 -1.431 1.00 0.00 C ATOM 401 O ASN A 31 1.317 10.206 -2.501 1.00 0.00 O ATOM 402 CB ASN A 31 2.404 11.408 0.770 1.00 0.00 C ATOM 403 CG ASN A 31 1.840 12.445 1.738 1.00 0.00 C ATOM 404 OD1 ASN A 31 1.005 13.265 1.374 1.00 0.00 O ATOM 405 ND2 ASN A 31 2.279 12.419 2.993 1.00 0.00 N ATOM 0 H ASN A 31 -0.539 10.302 0.535 1.00 0.00 H new ATOM 0 HA ASN A 31 0.793 11.736 -0.581 1.00 0.00 H new ATOM 0 HB2 ASN A 31 2.828 10.579 1.336 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.219 11.853 0.199 1.00 0.00 H new ATOM 0 HD21 ASN A 31 1.920 13.090 3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.974 11.728 3.276 1.00 0.00 H new ATOM 411 N ASN A 32 3.051 9.479 -1.256 1.00 0.00 N ATOM 412 CA ASN A 32 3.619 8.477 -2.160 1.00 0.00 C ATOM 413 C ASN A 32 4.412 7.479 -1.317 1.00 0.00 C ATOM 414 O ASN A 32 5.604 7.259 -1.518 1.00 0.00 O ATOM 415 CB ASN A 32 4.477 9.069 -3.286 1.00 0.00 C ATOM 416 CG ASN A 32 3.888 10.268 -3.938 1.00 0.00 C ATOM 417 OD1 ASN A 32 4.176 11.410 -3.596 1.00 0.00 O ATOM 418 ND2 ASN A 32 3.007 10.014 -4.857 1.00 0.00 N ATOM 0 H ASN A 32 3.633 9.621 -0.430 1.00 0.00 H new ATOM 0 HA ASN A 32 2.798 7.981 -2.678 1.00 0.00 H new ATOM 0 HB2 ASN A 32 5.454 9.333 -2.882 1.00 0.00 H new ATOM 0 HB3 ASN A 32 4.642 8.302 -4.043 1.00 0.00 H new ATOM 0 HD21 ASN A 32 2.524 10.780 -5.326 1.00 0.00 H new ATOM 0 HD22 ASN A 32 2.798 9.048 -5.110 1.00 0.00 H new ATOM 424 N GLN A 33 3.718 6.894 -0.349 1.00 0.00 N ATOM 425 CA GLN A 33 4.052 5.732 0.444 1.00 0.00 C ATOM 426 C GLN A 33 2.757 4.917 0.468 1.00 0.00 C ATOM 427 O GLN A 33 1.743 5.384 -0.053 1.00 0.00 O ATOM 428 CB GLN A 33 4.339 6.173 1.883 1.00 0.00 C ATOM 429 CG GLN A 33 5.543 7.092 2.089 1.00 0.00 C ATOM 430 CD GLN A 33 5.629 7.486 3.564 1.00 0.00 C ATOM 431 OE1 GLN A 33 4.618 7.821 4.187 1.00 0.00 O ATOM 432 NE2 GLN A 33 6.808 7.426 4.164 1.00 0.00 N ATOM 0 H GLN A 33 2.809 7.268 -0.076 1.00 0.00 H new ATOM 0 HA GLN A 33 4.913 5.191 0.051 1.00 0.00 H new ATOM 0 HB2 GLN A 33 3.454 6.680 2.267 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.484 5.280 2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.458 6.586 1.781 1.00 0.00 H new ATOM 0 HG3 GLN A 33 5.447 7.982 1.468 1.00 0.00 H new ATOM 0 HE21 GLN A 33 7.635 7.147 3.636 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.889 7.658 5.154 1.00 0.00 H new ATOM 439 N CYS A 34 2.724 3.757 1.126 1.00 0.00 N ATOM 440 CA CYS A 34 1.525 2.938 1.140 1.00 0.00 C ATOM 441 C CYS A 34 1.471 2.152 2.431 1.00 0.00 C ATOM 442 O CYS A 34 2.510 1.839 3.003 1.00 0.00 O ATOM 443 CB CYS A 34 1.535 2.023 -0.082 1.00 0.00 C ATOM 444 SG CYS A 34 0.637 2.342 -1.613 1.00 0.00 S ATOM 0 H CYS A 34 3.510 3.371 1.650 1.00 0.00 H new ATOM 0 HA CYS A 34 0.632 3.561 1.091 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.582 1.911 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.194 1.049 0.269 1.00 0.00 H new ATOM 448 N ARG A 35 0.263 1.899 2.935 1.00 0.00 N ATOM 449 CA ARG A 35 0.071 1.280 4.232 1.00 0.00 C ATOM 450 C ARG A 35 -1.074 0.295 4.144 1.00 0.00 C ATOM 451 O ARG A 35 -2.075 0.556 3.476 1.00 0.00 O ATOM 452 CB ARG A 35 -0.120 2.331 5.330 1.00 0.00 C ATOM 453 CG ARG A 35 1.137 3.182 5.377 1.00 0.00 C ATOM 454 CD ARG A 35 1.138 4.181 6.532 1.00 0.00 C ATOM 455 NE ARG A 35 1.999 5.312 6.165 1.00 0.00 N ATOM 456 CZ ARG A 35 2.755 6.050 6.995 1.00 0.00 C ATOM 457 NH1 ARG A 35 2.665 5.860 8.316 1.00 0.00 N ATOM 458 NH2 ARG A 35 3.594 6.979 6.520 1.00 0.00 N ATOM 0 H ARG A 35 -0.606 2.120 2.449 1.00 0.00 H new ATOM 0 HA ARG A 35 0.967 0.727 4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.993 2.949 5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.293 1.851 6.293 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.007 2.531 5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.239 3.723 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.124 4.526 6.736 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.502 3.707 7.443 1.00 0.00 H new ATOM 0 HE ARG A 35 2.026 5.564 5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.025 5.158 8.688 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.236 6.417 8.951 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.666 7.135 5.515 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.161 7.531 7.164 1.00 0.00 H new ATOM 469 N CYS A 36 -0.854 -0.869 4.753 1.00 0.00 N ATOM 470 CA CYS A 36 -1.644 -2.067 4.496 1.00 0.00 C ATOM 471 C CYS A 36 -2.195 -2.625 5.809 1.00 0.00 C ATOM 472 O CYS A 36 -1.789 -2.182 6.877 1.00 0.00 O ATOM 473 CB CYS A 36 -0.763 -3.043 3.713 1.00 0.00 C ATOM 474 SG CYS A 36 -1.270 -4.769 3.726 1.00 0.00 S ATOM 0 H CYS A 36 -0.116 -1.006 5.444 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.524 -1.857 3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.720 -2.708 2.677 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.250 -2.982 4.110 1.00 0.00 H new ATOM 478 N TYR A 37 -3.143 -3.563 5.755 1.00 0.00 N ATOM 479 CA TYR A 37 -3.559 -4.375 6.885 1.00 0.00 C ATOM 480 C TYR A 37 -2.650 -5.603 6.992 1.00 0.00 C ATOM 481 O TYR A 37 -1.445 -5.463 7.203 1.00 0.00 O ATOM 482 CB TYR A 37 -5.023 -4.783 6.722 1.00 0.00 C ATOM 483 CG TYR A 37 -5.613 -5.515 7.912 1.00 0.00 C ATOM 484 CD1 TYR A 37 -5.540 -4.953 9.202 1.00 0.00 C ATOM 485 CD2 TYR A 37 -6.271 -6.745 7.726 1.00 0.00 C ATOM 486 CE1 TYR A 37 -6.077 -5.640 10.302 1.00 0.00 C ATOM 487 CE2 TYR A 37 -6.837 -7.416 8.824 1.00 0.00 C ATOM 488 CZ TYR A 37 -6.729 -6.868 10.114 1.00 0.00 C ATOM 489 OH TYR A 37 -7.269 -7.517 11.186 1.00 0.00 O ATOM 0 H TYR A 37 -3.652 -3.779 4.898 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.471 -3.799 7.806 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -5.616 -3.889 6.532 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -5.113 -5.418 5.841 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -5.070 -3.991 9.345 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -6.341 -7.174 6.738 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -5.988 -5.223 11.294 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -7.355 -8.352 8.676 1.00 0.00 H new ATOM 0 HH TYR A 37 -7.685 -8.352 10.887 1.00 0.00 H new