USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 13 LYS NZ :NH3+ 144:sc= 1.12 (180deg=-1.8!) USER MOD Single : A 15 MET CE :methyl 141:sc= -0.288 (180deg=-1.02) USER MOD Single : A 16 SER OG : rot -79:sc= 1.32 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0224 USER MOD Single : A 19 SER OG : rot 177:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.184 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -5.85! C(o=-5.8!,f=-11!) USER MOD Single : A 27 HIS : no HD1:sc= -3.46! C(o=-3.5!,f=-7.4!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.454 X(o=-0.45,f=-0.16) USER MOD Single : A 32 SER OG : rot 41:sc= 0.39 USER MOD Single : A 33 GLN : amide:sc= 0.663 K(o=0.66,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 57 N TRP A 11 7.933 3.714 0.407 1.00 15.00 N ATOM 58 CA TRP A 11 6.574 3.413 -0.011 1.00 15.00 C ATOM 59 C TRP A 11 6.570 2.810 -1.415 1.00 15.00 C ATOM 60 O TRP A 11 6.857 3.495 -2.398 1.00 15.00 O ATOM 61 CB TRP A 11 5.714 4.682 0.006 1.00 15.00 C ATOM 62 CG TRP A 11 5.505 5.278 1.370 1.00 15.00 C ATOM 63 CD1 TRP A 11 6.392 6.022 2.095 1.00 15.00 C ATOM 64 CD2 TRP A 11 4.319 5.193 2.164 1.00 15.00 C ATOM 65 NE1 TRP A 11 5.829 6.398 3.287 1.00 15.00 N ATOM 66 CE2 TRP A 11 4.559 5.901 3.354 1.00 15.00 C ATOM 67 CE3 TRP A 11 3.078 4.584 1.986 1.00 15.00 C ATOM 68 CZ2 TRP A 11 3.605 6.016 4.358 1.00 15.00 C ATOM 69 CZ3 TRP A 11 2.132 4.699 2.983 1.00 15.00 C ATOM 70 CH2 TRP A 11 2.399 5.411 4.157 1.00 15.00 C ATOM 0 HA TRP A 11 6.155 2.690 0.689 1.00 15.00 H new ATOM 0 HB2 TRP A 11 6.180 5.430 -0.635 1.00 15.00 H new ATOM 0 HB3 TRP A 11 4.741 4.452 -0.428 1.00 15.00 H new ATOM 0 HD1 TRP A 11 7.392 6.277 1.776 1.00 15.00 H new ATOM 0 HE1 TRP A 11 6.285 6.958 4.007 1.00 15.00 H new ATOM 0 HE3 TRP A 11 2.861 4.032 1.083 1.00 15.00 H new ATOM 0 HZ2 TRP A 11 3.811 6.565 5.265 1.00 15.00 H new ATOM 0 HZ3 TRP A 11 1.167 4.231 2.855 1.00 15.00 H new ATOM 0 HH2 TRP A 11 1.636 5.483 4.918 1.00 15.00 H new ATOM 81 N GLU A 12 6.253 1.531 -1.500 1.00 15.00 N ATOM 82 CA GLU A 12 6.204 0.834 -2.775 1.00 15.00 C ATOM 83 C GLU A 12 4.817 0.924 -3.387 1.00 15.00 C ATOM 84 O GLU A 12 3.811 0.900 -2.679 1.00 15.00 O ATOM 85 CB GLU A 12 6.553 -0.642 -2.595 1.00 15.00 C ATOM 86 CG GLU A 12 7.990 -0.903 -2.178 1.00 15.00 C ATOM 87 CD GLU A 12 8.305 -2.382 -2.101 1.00 15.00 C ATOM 88 OE1 GLU A 12 7.462 -3.201 -2.527 1.00 15.00 O ATOM 89 OE2 GLU A 12 9.395 -2.733 -1.614 1.00 15.00 O1- ATOM 0 H GLU A 12 6.024 0.949 -0.695 1.00 15.00 H new ATOM 0 HA GLU A 12 6.929 1.311 -3.434 1.00 15.00 H new ATOM 0 HB2 GLU A 12 5.887 -1.071 -1.846 1.00 15.00 H new ATOM 0 HB3 GLU A 12 6.359 -1.165 -3.531 1.00 15.00 H new ATOM 0 HG2 GLU A 12 8.665 -0.426 -2.889 1.00 15.00 H new ATOM 0 HG3 GLU A 12 8.174 -0.443 -1.207 1.00 15.00 H new ATOM 96 N LYS A 13 4.767 0.988 -4.708 1.00 15.00 N ATOM 97 CA LYS A 13 3.508 0.877 -5.418 1.00 15.00 C ATOM 98 C LYS A 13 3.243 -0.584 -5.728 1.00 15.00 C ATOM 99 O LYS A 13 3.698 -1.121 -6.740 1.00 15.00 O ATOM 100 CB LYS A 13 3.508 1.711 -6.699 1.00 15.00 C ATOM 101 CG LYS A 13 2.987 3.125 -6.507 1.00 15.00 C ATOM 102 CD LYS A 13 1.506 3.120 -6.159 1.00 15.00 C ATOM 103 CE LYS A 13 0.932 4.526 -6.121 1.00 15.00 C ATOM 104 NZ LYS A 13 -0.555 4.524 -6.131 1.00 15.00 N1+ ATOM 0 H LYS A 13 5.583 1.116 -5.307 1.00 15.00 H new ATOM 0 HA LYS A 13 2.712 1.268 -4.784 1.00 15.00 H new ATOM 0 HB2 LYS A 13 4.524 1.758 -7.092 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.899 1.208 -7.450 1.00 15.00 H new ATOM 0 HG2 LYS A 13 3.549 3.618 -5.714 1.00 15.00 H new ATOM 0 HG3 LYS A 13 3.148 3.702 -7.418 1.00 15.00 H new ATOM 0 HD2 LYS A 13 0.962 2.525 -6.892 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.362 2.642 -5.190 1.00 15.00 H new ATOM 0 HE2 LYS A 13 1.287 5.038 -5.227 1.00 15.00 H new ATOM 0 HE3 LYS A 13 1.299 5.090 -6.978 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 -0.907 5.299 -5.534 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 -0.896 4.655 -7.105 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 -0.903 3.616 -5.761 1.00 15.00 H new ATOM 118 N ARG A 14 2.560 -1.228 -4.802 1.00 15.00 N ATOM 119 CA ARG A 14 2.302 -2.652 -4.874 1.00 15.00 C ATOM 120 C ARG A 14 0.859 -2.875 -5.295 1.00 15.00 C ATOM 121 O ARG A 14 -0.009 -2.062 -4.991 1.00 15.00 O ATOM 122 CB ARG A 14 2.594 -3.290 -3.512 1.00 15.00 C ATOM 123 CG ARG A 14 2.593 -4.808 -3.529 1.00 15.00 C ATOM 124 CD ARG A 14 3.149 -5.380 -2.235 1.00 15.00 C ATOM 125 NE ARG A 14 4.548 -4.993 -2.019 1.00 15.00 N ATOM 126 CZ ARG A 14 5.351 -5.574 -1.127 1.00 15.00 C ATOM 127 NH1 ARG A 14 4.906 -6.569 -0.372 1.00 15.00 N1+ ATOM 128 NH2 ARG A 14 6.602 -5.162 -0.991 1.00 15.00 N ATOM 0 H ARG A 14 2.167 -0.777 -3.976 1.00 15.00 H new ATOM 0 HA ARG A 14 2.951 -3.121 -5.613 1.00 15.00 H new ATOM 0 HB2 ARG A 14 3.565 -2.941 -3.159 1.00 15.00 H new ATOM 0 HB3 ARG A 14 1.851 -2.944 -2.793 1.00 15.00 H new ATOM 0 HG2 ARG A 14 1.576 -5.171 -3.681 1.00 15.00 H new ATOM 0 HG3 ARG A 14 3.188 -5.164 -4.370 1.00 15.00 H new ATOM 0 HD2 ARG A 14 2.544 -5.035 -1.397 1.00 15.00 H new ATOM 0 HD3 ARG A 14 3.073 -6.467 -2.257 1.00 15.00 H new ATOM 0 HE ARG A 14 4.929 -4.235 -2.585 1.00 15.00 H new ATOM 0 HH11 ARG A 14 3.944 -6.894 -0.472 1.00 15.00 H new ATOM 0 HH12 ARG A 14 5.525 -7.009 0.308 1.00 15.00 H new ATOM 0 HH21 ARG A 14 6.953 -4.399 -1.569 1.00 15.00 H new ATOM 0 HH22 ARG A 14 7.214 -5.608 -0.308 1.00 15.00 H new ATOM 142 N MET A 15 0.591 -3.973 -5.976 1.00 15.00 N ATOM 143 CA MET A 15 -0.734 -4.200 -6.523 1.00 15.00 C ATOM 144 C MET A 15 -1.607 -4.926 -5.517 1.00 15.00 C ATOM 145 O MET A 15 -1.219 -5.945 -4.953 1.00 15.00 O ATOM 146 CB MET A 15 -0.661 -5.014 -7.818 1.00 15.00 C ATOM 147 CG MET A 15 0.001 -4.280 -8.972 1.00 15.00 C ATOM 148 SD MET A 15 -0.069 -5.209 -10.518 1.00 15.00 S ATOM 149 CE MET A 15 -1.842 -5.369 -10.737 1.00 15.00 C ATOM 0 H MET A 15 1.265 -4.715 -6.163 1.00 15.00 H new ATOM 0 HA MET A 15 -1.173 -3.227 -6.744 1.00 15.00 H new ATOM 0 HB2 MET A 15 -0.113 -5.936 -7.625 1.00 15.00 H new ATOM 0 HB3 MET A 15 -1.671 -5.299 -8.113 1.00 15.00 H new ATOM 0 HG2 MET A 15 -0.486 -3.315 -9.110 1.00 15.00 H new ATOM 0 HG3 MET A 15 1.042 -4.079 -8.720 1.00 15.00 H new ATOM 0 HE1 MET A 15 -2.090 -5.252 -11.792 1.00 15.00 H new ATOM 0 HE2 MET A 15 -2.163 -6.353 -10.396 1.00 15.00 H new ATOM 0 HE3 MET A 15 -2.351 -4.599 -10.157 1.00 15.00 H new ATOM 159 N SER A 16 -2.793 -4.389 -5.315 1.00 15.00 N ATOM 160 CA SER A 16 -3.761 -4.971 -4.419 1.00 15.00 C ATOM 161 C SER A 16 -4.621 -5.941 -5.193 1.00 15.00 C ATOM 162 O SER A 16 -5.013 -5.658 -6.332 1.00 15.00 O ATOM 163 CB SER A 16 -4.630 -3.884 -3.801 1.00 15.00 C ATOM 164 OG SER A 16 -5.249 -3.095 -4.801 1.00 15.00 O ATOM 0 H SER A 16 -3.110 -3.534 -5.771 1.00 15.00 H new ATOM 0 HA SER A 16 -3.244 -5.495 -3.615 1.00 15.00 H new ATOM 0 HB2 SER A 16 -5.393 -4.339 -3.169 1.00 15.00 H new ATOM 0 HB3 SER A 16 -4.021 -3.249 -3.158 1.00 15.00 H new ATOM 0 HG SER A 16 -4.603 -2.447 -5.153 1.00 15.00 H new ATOM 170 N ARG A 17 -4.963 -7.028 -4.524 1.00 15.00 N ATOM 171 CA ARG A 17 -5.477 -8.229 -5.156 1.00 15.00 C ATOM 172 C ARG A 17 -6.876 -8.035 -5.734 1.00 15.00 C ATOM 173 O ARG A 17 -7.042 -7.988 -6.951 1.00 15.00 O ATOM 174 CB ARG A 17 -5.478 -9.336 -4.105 1.00 15.00 C ATOM 175 CG ARG A 17 -5.774 -10.725 -4.637 1.00 15.00 C ATOM 176 CD ARG A 17 -5.522 -11.757 -3.554 1.00 15.00 C ATOM 177 NE ARG A 17 -6.222 -13.017 -3.788 1.00 15.00 N ATOM 178 CZ ARG A 17 -7.054 -13.561 -2.900 1.00 15.00 C ATOM 179 NH1 ARG A 17 -7.343 -12.912 -1.774 1.00 15.00 N1+ ATOM 180 NH2 ARG A 17 -7.611 -14.741 -3.147 1.00 15.00 N ATOM 0 H ARG A 17 -4.890 -7.101 -3.509 1.00 15.00 H new ATOM 0 HA ARG A 17 -4.839 -8.489 -6.001 1.00 15.00 H new ATOM 0 HB2 ARG A 17 -4.505 -9.351 -3.614 1.00 15.00 H new ATOM 0 HB3 ARG A 17 -6.216 -9.091 -3.342 1.00 15.00 H new ATOM 0 HG2 ARG A 17 -6.810 -10.782 -4.972 1.00 15.00 H new ATOM 0 HG3 ARG A 17 -5.146 -10.934 -5.503 1.00 15.00 H new ATOM 0 HD2 ARG A 17 -4.451 -11.950 -3.487 1.00 15.00 H new ATOM 0 HD3 ARG A 17 -5.833 -11.349 -2.592 1.00 15.00 H new ATOM 0 HE ARG A 17 -6.067 -13.503 -4.671 1.00 15.00 H new ATOM 0 HH11 ARG A 17 -6.928 -11.999 -1.591 1.00 15.00 H new ATOM 0 HH12 ARG A 17 -7.980 -13.328 -1.094 1.00 15.00 H new ATOM 0 HH21 ARG A 17 -7.402 -15.232 -4.017 1.00 15.00 H new ATOM 0 HH22 ARG A 17 -8.248 -15.157 -2.467 1.00 15.00 H new ATOM 194 N SER A 18 -7.873 -7.892 -4.872 1.00 15.00 N ATOM 195 CA SER A 18 -9.257 -7.837 -5.324 1.00 15.00 C ATOM 196 C SER A 18 -9.572 -6.544 -6.077 1.00 15.00 C ATOM 197 O SER A 18 -10.487 -6.501 -6.899 1.00 15.00 O ATOM 198 CB SER A 18 -10.196 -8.001 -4.131 1.00 15.00 C ATOM 199 OG SER A 18 -9.790 -7.182 -3.048 1.00 15.00 O ATOM 0 H SER A 18 -7.751 -7.812 -3.862 1.00 15.00 H new ATOM 0 HA SER A 18 -9.408 -8.657 -6.026 1.00 15.00 H new ATOM 0 HB2 SER A 18 -11.213 -7.742 -4.426 1.00 15.00 H new ATOM 0 HB3 SER A 18 -10.211 -9.045 -3.817 1.00 15.00 H new ATOM 0 HG SER A 18 -10.408 -7.303 -2.297 1.00 15.00 H new ATOM 205 N SER A 19 -8.831 -5.488 -5.787 1.00 15.00 N ATOM 206 CA SER A 19 -9.074 -4.212 -6.433 1.00 15.00 C ATOM 207 C SER A 19 -8.260 -4.067 -7.718 1.00 15.00 C ATOM 208 O SER A 19 -8.640 -3.312 -8.614 1.00 15.00 O ATOM 209 CB SER A 19 -8.771 -3.062 -5.475 1.00 15.00 C ATOM 210 OG SER A 19 -9.173 -1.819 -6.020 1.00 15.00 O ATOM 0 H SER A 19 -8.064 -5.489 -5.115 1.00 15.00 H new ATOM 0 HA SER A 19 -10.129 -4.175 -6.705 1.00 15.00 H new ATOM 0 HB2 SER A 19 -9.285 -3.230 -4.528 1.00 15.00 H new ATOM 0 HB3 SER A 19 -7.703 -3.038 -5.258 1.00 15.00 H new ATOM 0 HG SER A 19 -9.010 -1.107 -5.366 1.00 15.00 H new ATOM 216 N GLY A 20 -7.140 -4.780 -7.802 1.00 15.00 N ATOM 217 CA GLY A 20 -6.247 -4.642 -8.942 1.00 15.00 C ATOM 218 C GLY A 20 -5.679 -3.240 -9.047 1.00 15.00 C ATOM 219 O GLY A 20 -5.580 -2.680 -10.136 1.00 15.00 O ATOM 0 H GLY A 20 -6.833 -5.453 -7.099 1.00 15.00 H new ATOM 0 HA2 GLY A 20 -5.431 -5.359 -8.853 1.00 15.00 H new ATOM 0 HA3 GLY A 20 -6.786 -4.885 -9.858 1.00 15.00 H new ATOM 223 N ARG A 21 -5.291 -2.678 -7.910 1.00 15.00 N ATOM 224 CA ARG A 21 -4.917 -1.252 -7.837 1.00 15.00 C ATOM 225 C ARG A 21 -3.638 -1.059 -7.029 1.00 15.00 C ATOM 226 O ARG A 21 -3.393 -1.792 -6.086 1.00 15.00 O ATOM 227 CB ARG A 21 -6.046 -0.428 -7.204 1.00 15.00 C ATOM 228 CG ARG A 21 -7.305 -0.302 -8.055 1.00 15.00 C ATOM 229 CD ARG A 21 -7.087 0.553 -9.298 1.00 15.00 C ATOM 230 NE ARG A 21 -6.405 -0.173 -10.368 1.00 15.00 N ATOM 231 CZ ARG A 21 -6.248 0.295 -11.605 1.00 15.00 C ATOM 232 NH1 ARG A 21 -6.745 1.478 -11.940 1.00 15.00 N1+ ATOM 233 NH2 ARG A 21 -5.613 -0.436 -12.512 1.00 15.00 N ATOM 0 H ARG A 21 -5.224 -3.177 -7.023 1.00 15.00 H new ATOM 0 HA ARG A 21 -4.745 -0.907 -8.856 1.00 15.00 H new ATOM 0 HB2 ARG A 21 -6.314 -0.880 -6.249 1.00 15.00 H new ATOM 0 HB3 ARG A 21 -5.669 0.572 -6.989 1.00 15.00 H new ATOM 0 HG2 ARG A 21 -7.637 -1.296 -8.355 1.00 15.00 H new ATOM 0 HG3 ARG A 21 -8.104 0.133 -7.454 1.00 15.00 H new ATOM 0 HD2 ARG A 21 -8.050 0.909 -9.663 1.00 15.00 H new ATOM 0 HD3 ARG A 21 -6.502 1.433 -9.031 1.00 15.00 H new ATOM 0 HE ARG A 21 -6.026 -1.095 -10.154 1.00 15.00 H new ATOM 0 HH11 ARG A 21 -7.250 2.033 -11.249 1.00 15.00 H new ATOM 0 HH12 ARG A 21 -6.622 1.833 -12.888 1.00 15.00 H new ATOM 0 HH21 ARG A 21 -5.246 -1.354 -12.261 1.00 15.00 H new ATOM 0 HH22 ARG A 21 -5.492 -0.080 -13.460 1.00 15.00 H new ATOM 247 N VAL A 22 -2.858 -0.035 -7.340 1.00 15.00 N ATOM 248 CA VAL A 22 -1.552 0.122 -6.706 1.00 15.00 C ATOM 249 C VAL A 22 -1.629 0.941 -5.415 1.00 15.00 C ATOM 250 O VAL A 22 -1.809 2.160 -5.419 1.00 15.00 O ATOM 251 CB VAL A 22 -0.516 0.762 -7.657 1.00 15.00 C ATOM 252 CG1 VAL A 22 0.025 -0.273 -8.628 1.00 15.00 C ATOM 253 CG2 VAL A 22 -1.123 1.927 -8.423 1.00 15.00 C ATOM 0 H VAL A 22 -3.098 0.690 -8.016 1.00 15.00 H new ATOM 0 HA VAL A 22 -1.223 -0.887 -6.459 1.00 15.00 H new ATOM 0 HB VAL A 22 0.306 1.142 -7.050 1.00 15.00 H new ATOM 0 HG11 VAL A 22 0.753 0.195 -9.290 1.00 15.00 H new ATOM 0 HG12 VAL A 22 0.505 -1.078 -8.072 1.00 15.00 H new ATOM 0 HG13 VAL A 22 -0.795 -0.680 -9.220 1.00 15.00 H new ATOM 0 HG21 VAL A 22 -0.372 2.358 -9.085 1.00 15.00 H new ATOM 0 HG22 VAL A 22 -1.967 1.573 -9.015 1.00 15.00 H new ATOM 0 HG23 VAL A 22 -1.466 2.686 -7.720 1.00 15.00 H new ATOM 263 N TYR A 23 -1.477 0.221 -4.313 1.00 15.00 N ATOM 264 CA TYR A 23 -1.492 0.780 -2.970 1.00 15.00 C ATOM 265 C TYR A 23 -0.060 0.939 -2.477 1.00 15.00 C ATOM 266 O TYR A 23 0.826 0.173 -2.872 1.00 15.00 O ATOM 267 CB TYR A 23 -2.289 -0.106 -1.998 1.00 15.00 C ATOM 268 CG TYR A 23 -1.614 -1.416 -1.641 1.00 15.00 C ATOM 269 CD1 TYR A 23 -1.675 -2.509 -2.491 1.00 15.00 C ATOM 270 CD2 TYR A 23 -0.919 -1.553 -0.445 1.00 15.00 C ATOM 271 CE1 TYR A 23 -1.062 -3.703 -2.164 1.00 15.00 C ATOM 272 CE2 TYR A 23 -0.304 -2.743 -0.110 1.00 15.00 C ATOM 273 CZ TYR A 23 -0.379 -3.817 -0.971 1.00 15.00 C ATOM 274 OH TYR A 23 0.233 -5.006 -0.644 1.00 15.00 O ATOM 0 H TYR A 23 -1.337 -0.789 -4.328 1.00 15.00 H new ATOM 0 HA TYR A 23 -1.983 1.752 -3.007 1.00 15.00 H new ATOM 0 HB2 TYR A 23 -2.471 0.455 -1.082 1.00 15.00 H new ATOM 0 HB3 TYR A 23 -3.262 -0.322 -2.439 1.00 15.00 H new ATOM 0 HD1 TYR A 23 -2.211 -2.426 -3.425 1.00 15.00 H new ATOM 0 HD2 TYR A 23 -0.859 -0.715 0.233 1.00 15.00 H new ATOM 0 HE1 TYR A 23 -1.117 -4.544 -2.840 1.00 15.00 H new ATOM 0 HE2 TYR A 23 0.233 -2.832 0.823 1.00 15.00 H new ATOM 0 HH TYR A 23 0.671 -4.919 0.228 1.00 15.00 H new ATOM 284 N TYR A 24 0.168 1.912 -1.616 1.00 15.00 N ATOM 285 CA TYR A 24 1.510 2.198 -1.146 1.00 15.00 C ATOM 286 C TYR A 24 1.825 1.368 0.097 1.00 15.00 C ATOM 287 O TYR A 24 1.294 1.611 1.178 1.00 15.00 O ATOM 288 CB TYR A 24 1.654 3.675 -0.769 1.00 15.00 C ATOM 289 CG TYR A 24 1.943 4.630 -1.903 1.00 15.00 C ATOM 290 CD1 TYR A 24 2.996 4.411 -2.781 1.00 15.00 C ATOM 291 CD2 TYR A 24 1.195 5.789 -2.050 1.00 15.00 C ATOM 292 CE1 TYR A 24 3.292 5.321 -3.776 1.00 15.00 C ATOM 293 CE2 TYR A 24 1.475 6.700 -3.047 1.00 15.00 C ATOM 294 CZ TYR A 24 2.528 6.463 -3.906 1.00 15.00 C ATOM 295 OH TYR A 24 2.821 7.373 -4.895 1.00 15.00 O ATOM 0 H TYR A 24 -0.556 2.516 -1.228 1.00 15.00 H new ATOM 0 HA TYR A 24 2.197 1.952 -1.955 1.00 15.00 H new ATOM 0 HB2 TYR A 24 0.734 3.994 -0.279 1.00 15.00 H new ATOM 0 HB3 TYR A 24 2.454 3.764 -0.034 1.00 15.00 H new ATOM 0 HD1 TYR A 24 3.592 3.516 -2.684 1.00 15.00 H new ATOM 0 HD2 TYR A 24 0.378 5.982 -1.371 1.00 15.00 H new ATOM 0 HE1 TYR A 24 4.117 5.140 -4.449 1.00 15.00 H new ATOM 0 HE2 TYR A 24 0.875 7.591 -3.154 1.00 15.00 H new ATOM 0 HH TYR A 24 2.188 8.120 -4.851 1.00 15.00 H new ATOM 305 N PHE A 25 2.668 0.365 -0.079 1.00 15.00 N ATOM 306 CA PHE A 25 3.135 -0.445 1.036 1.00 15.00 C ATOM 307 C PHE A 25 4.494 0.070 1.503 1.00 15.00 C ATOM 308 O PHE A 25 5.458 0.074 0.745 1.00 15.00 O ATOM 309 CB PHE A 25 3.221 -1.929 0.637 1.00 15.00 C ATOM 310 CG PHE A 25 4.028 -2.768 1.594 1.00 15.00 C ATOM 311 CD1 PHE A 25 3.443 -3.376 2.697 1.00 15.00 C ATOM 312 CD2 PHE A 25 5.388 -2.922 1.397 1.00 15.00 C ATOM 313 CE1 PHE A 25 4.208 -4.116 3.579 1.00 15.00 C ATOM 314 CE2 PHE A 25 6.148 -3.663 2.270 1.00 15.00 C ATOM 315 CZ PHE A 25 5.566 -4.258 3.361 1.00 15.00 C ATOM 0 H PHE A 25 3.045 0.090 -0.986 1.00 15.00 H new ATOM 0 HA PHE A 25 2.422 -0.365 1.857 1.00 15.00 H new ATOM 0 HB2 PHE A 25 2.213 -2.337 0.571 1.00 15.00 H new ATOM 0 HB3 PHE A 25 3.661 -2.004 -0.358 1.00 15.00 H new ATOM 0 HD1 PHE A 25 2.382 -3.270 2.867 1.00 15.00 H new ATOM 0 HD2 PHE A 25 5.859 -2.454 0.546 1.00 15.00 H new ATOM 0 HE1 PHE A 25 3.746 -4.582 4.437 1.00 15.00 H new ATOM 0 HE2 PHE A 25 7.208 -3.778 2.097 1.00 15.00 H new ATOM 0 HZ PHE A 25 6.167 -4.836 4.048 1.00 15.00 H new ATOM 325 N ASN A 26 4.567 0.499 2.751 1.00 15.00 N ATOM 326 CA ASN A 26 5.795 1.070 3.286 1.00 15.00 C ATOM 327 C ASN A 26 6.384 0.166 4.360 1.00 15.00 C ATOM 328 O ASN A 26 5.770 -0.052 5.400 1.00 15.00 O ATOM 329 CB ASN A 26 5.515 2.463 3.854 1.00 15.00 C ATOM 330 CG ASN A 26 6.728 3.088 4.512 1.00 15.00 C ATOM 331 OD1 ASN A 26 7.867 2.725 4.223 1.00 15.00 O ATOM 332 ND2 ASN A 26 6.493 4.053 5.389 1.00 15.00 N ATOM 0 H ASN A 26 3.792 0.464 3.414 1.00 15.00 H new ATOM 0 HA ASN A 26 6.523 1.156 2.479 1.00 15.00 H new ATOM 0 HB2 ASN A 26 5.168 3.114 3.051 1.00 15.00 H new ATOM 0 HB3 ASN A 26 4.707 2.397 4.582 1.00 15.00 H new ATOM 0 HD21 ASN A 26 7.272 4.523 5.851 1.00 15.00 H new ATOM 0 HD22 ASN A 26 5.534 4.326 5.602 1.00 15.00 H new ATOM 339 N HIS A 27 7.585 -0.352 4.114 1.00 15.00 N ATOM 340 CA HIS A 27 8.201 -1.300 5.045 1.00 15.00 C ATOM 341 C HIS A 27 9.174 -0.643 6.014 1.00 15.00 C ATOM 342 O HIS A 27 9.801 -1.338 6.809 1.00 15.00 O ATOM 343 CB HIS A 27 8.890 -2.473 4.330 1.00 15.00 C ATOM 344 CG HIS A 27 9.445 -2.182 2.970 1.00 15.00 C ATOM 345 ND1 HIS A 27 10.525 -1.359 2.725 1.00 15.00 N ATOM 346 CD2 HIS A 27 9.048 -2.644 1.768 1.00 15.00 C ATOM 347 CE1 HIS A 27 10.762 -1.332 1.425 1.00 15.00 C ATOM 348 NE2 HIS A 27 9.880 -2.103 0.827 1.00 15.00 N ATOM 0 H HIS A 27 8.146 -0.137 3.290 1.00 15.00 H new ATOM 0 HA HIS A 27 7.367 -1.695 5.626 1.00 15.00 H new ATOM 0 HB2 HIS A 27 9.702 -2.831 4.963 1.00 15.00 H new ATOM 0 HB3 HIS A 27 8.173 -3.289 4.240 1.00 15.00 H new ATOM 0 HD2 HIS A 27 8.224 -3.317 1.582 1.00 15.00 H new ATOM 0 HE1 HIS A 27 11.546 -0.772 0.937 1.00 15.00 H new ATOM 0 HE2 HIS A 27 9.825 -2.271 -0.178 1.00 15.00 H new ATOM 357 N ILE A 28 9.301 0.679 5.988 1.00 15.00 N ATOM 358 CA ILE A 28 10.077 1.334 7.036 1.00 15.00 C ATOM 359 C ILE A 28 9.232 1.414 8.305 1.00 15.00 C ATOM 360 O ILE A 28 9.719 1.165 9.404 1.00 15.00 O ATOM 361 CB ILE A 28 10.619 2.738 6.647 1.00 15.00 C ATOM 362 CG1 ILE A 28 9.494 3.764 6.469 1.00 15.00 C ATOM 363 CG2 ILE A 28 11.453 2.643 5.378 1.00 15.00 C ATOM 364 CD1 ILE A 28 9.990 5.180 6.263 1.00 15.00 C ATOM 0 H ILE A 28 8.896 1.297 5.285 1.00 15.00 H new ATOM 0 HA ILE A 28 10.965 0.723 7.201 1.00 15.00 H new ATOM 0 HB ILE A 28 11.246 3.086 7.468 1.00 15.00 H new ATOM 0 HG12 ILE A 28 8.882 3.475 5.615 1.00 15.00 H new ATOM 0 HG13 ILE A 28 8.848 3.738 7.347 1.00 15.00 H new ATOM 0 HG21 ILE A 28 11.828 3.632 5.114 1.00 15.00 H new ATOM 0 HG22 ILE A 28 12.293 1.969 5.544 1.00 15.00 H new ATOM 0 HG23 ILE A 28 10.836 2.260 4.565 1.00 15.00 H new ATOM 0 HD11 ILE A 28 9.139 5.850 6.144 1.00 15.00 H new ATOM 0 HD12 ILE A 28 10.577 5.489 7.128 1.00 15.00 H new ATOM 0 HD13 ILE A 28 10.611 5.221 5.368 1.00 15.00 H new ATOM 376 N THR A 29 7.956 1.758 8.141 1.00 15.00 N ATOM 377 CA THR A 29 7.005 1.707 9.239 1.00 15.00 C ATOM 378 C THR A 29 6.326 0.333 9.294 1.00 15.00 C ATOM 379 O THR A 29 5.765 -0.052 10.321 1.00 15.00 O ATOM 380 CB THR A 29 5.942 2.830 9.124 1.00 15.00 C ATOM 381 OG1 THR A 29 5.151 2.893 10.317 1.00 15.00 O ATOM 382 CG2 THR A 29 5.032 2.610 7.926 1.00 15.00 C ATOM 0 H THR A 29 7.561 2.075 7.256 1.00 15.00 H new ATOM 0 HA THR A 29 7.558 1.866 10.165 1.00 15.00 H new ATOM 0 HB THR A 29 6.473 3.772 8.988 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.485 3.607 10.231 1.00 15.00 H new ATOM 0 HG21 THR A 29 4.298 3.414 7.874 1.00 15.00 H new ATOM 0 HG22 THR A 29 5.628 2.602 7.013 1.00 15.00 H new ATOM 0 HG23 THR A 29 4.517 1.655 8.031 1.00 15.00 H new ATOM 390 N ASN A 30 6.396 -0.402 8.174 1.00 15.00 N ATOM 391 CA ASN A 30 5.744 -1.711 8.043 1.00 15.00 C ATOM 392 C ASN A 30 4.224 -1.548 8.092 1.00 15.00 C ATOM 393 O ASN A 30 3.547 -2.036 8.992 1.00 15.00 O ATOM 394 CB ASN A 30 6.260 -2.693 9.111 1.00 15.00 C ATOM 395 CG ASN A 30 5.627 -4.074 9.027 1.00 15.00 C ATOM 396 OD1 ASN A 30 5.998 -4.889 8.182 1.00 15.00 O ATOM 397 ND2 ASN A 30 4.704 -4.362 9.932 1.00 15.00 N ATOM 0 H ASN A 30 6.903 -0.107 7.339 1.00 15.00 H new ATOM 0 HA ASN A 30 5.999 -2.140 7.074 1.00 15.00 H new ATOM 0 HB2 ASN A 30 7.341 -2.791 9.010 1.00 15.00 H new ATOM 0 HB3 ASN A 30 6.069 -2.275 10.099 1.00 15.00 H new ATOM 0 HD21 ASN A 30 4.274 -5.287 9.945 1.00 15.00 H new ATOM 0 HD22 ASN A 30 4.423 -3.659 10.616 1.00 15.00 H new ATOM 404 N ALA A 31 3.706 -0.786 7.139 1.00 15.00 N ATOM 405 CA ALA A 31 2.275 -0.553 7.024 1.00 15.00 C ATOM 406 C ALA A 31 1.858 -0.546 5.559 1.00 15.00 C ATOM 407 O ALA A 31 2.631 -0.147 4.686 1.00 15.00 O ATOM 408 CB ALA A 31 1.895 0.759 7.694 1.00 15.00 C ATOM 0 H ALA A 31 4.264 -0.314 6.427 1.00 15.00 H new ATOM 0 HA ALA A 31 1.748 -1.362 7.530 1.00 15.00 H new ATOM 0 HB1 ALA A 31 0.821 0.918 7.599 1.00 15.00 H new ATOM 0 HB2 ALA A 31 2.164 0.720 8.750 1.00 15.00 H new ATOM 0 HB3 ALA A 31 2.427 1.580 7.214 1.00 15.00 H new ATOM 414 N SER A 32 0.646 -0.998 5.291 1.00 15.00 N ATOM 415 CA SER A 32 0.135 -1.058 3.932 1.00 15.00 C ATOM 416 C SER A 32 -1.000 -0.054 3.747 1.00 15.00 C ATOM 417 O SER A 32 -2.097 -0.250 4.268 1.00 15.00 O ATOM 418 CB SER A 32 -0.345 -2.477 3.635 1.00 15.00 C ATOM 419 OG SER A 32 -1.246 -2.925 4.637 1.00 15.00 O ATOM 0 H SER A 32 -0.007 -1.331 6.001 1.00 15.00 H new ATOM 0 HA SER A 32 0.931 -0.799 3.234 1.00 15.00 H new ATOM 0 HB2 SER A 32 -0.834 -2.504 2.661 1.00 15.00 H new ATOM 0 HB3 SER A 32 0.510 -3.151 3.581 1.00 15.00 H new ATOM 0 HG SER A 32 -1.855 -2.196 4.879 1.00 15.00 H new ATOM 425 N GLN A 33 -0.731 1.019 3.014 1.00 15.00 N ATOM 426 CA GLN A 33 -1.685 2.111 2.893 1.00 15.00 C ATOM 427 C GLN A 33 -2.229 2.246 1.474 1.00 15.00 C ATOM 428 O GLN A 33 -1.499 2.556 0.535 1.00 15.00 O ATOM 429 CB GLN A 33 -1.043 3.433 3.314 1.00 15.00 C ATOM 430 CG GLN A 33 -0.611 3.481 4.772 1.00 15.00 C ATOM 431 CD GLN A 33 -1.763 3.300 5.739 1.00 15.00 C ATOM 432 OE1 GLN A 33 -2.065 2.187 6.164 1.00 15.00 O ATOM 433 NE2 GLN A 33 -2.432 4.390 6.075 1.00 15.00 N ATOM 0 H GLN A 33 0.137 1.155 2.496 1.00 15.00 H new ATOM 0 HA GLN A 33 -2.518 1.876 3.555 1.00 15.00 H new ATOM 0 HB2 GLN A 33 -0.174 3.619 2.683 1.00 15.00 H new ATOM 0 HB3 GLN A 33 -1.750 4.242 3.129 1.00 15.00 H new ATOM 0 HG2 GLN A 33 0.131 2.703 4.951 1.00 15.00 H new ATOM 0 HG3 GLN A 33 -0.125 4.437 4.970 1.00 15.00 H new ATOM 0 HE21 GLN A 33 -2.151 5.296 5.701 1.00 15.00 H new ATOM 0 HE22 GLN A 33 -3.229 4.324 6.708 1.00 15.00 H new ATOM 442 N TRP A 34 -3.520 1.998 1.332 1.00 15.00 N ATOM 443 CA TRP A 34 -4.243 2.304 0.100 1.00 15.00 C ATOM 444 C TRP A 34 -4.477 3.792 0.020 1.00 15.00 C ATOM 445 O TRP A 34 -4.706 4.366 -1.047 1.00 15.00 O ATOM 446 CB TRP A 34 -5.602 1.633 0.115 1.00 15.00 C ATOM 447 CG TRP A 34 -5.566 0.154 -0.001 1.00 15.00 C ATOM 448 CD1 TRP A 34 -4.837 -0.695 0.760 1.00 15.00 C ATOM 449 CD2 TRP A 34 -6.331 -0.659 -0.897 1.00 15.00 C ATOM 450 NE1 TRP A 34 -5.088 -1.981 0.390 1.00 15.00 N ATOM 451 CE2 TRP A 34 -6.003 -1.988 -0.614 1.00 15.00 C ATOM 452 CE3 TRP A 34 -7.260 -0.397 -1.908 1.00 15.00 C ATOM 453 CZ2 TRP A 34 -6.559 -3.053 -1.285 1.00 15.00 C ATOM 454 CZ3 TRP A 34 -7.820 -1.466 -2.584 1.00 15.00 C ATOM 455 CH2 TRP A 34 -7.467 -2.784 -2.265 1.00 15.00 C ATOM 0 H TRP A 34 -4.098 1.581 2.061 1.00 15.00 H new ATOM 0 HA TRP A 34 -3.654 1.950 -0.746 1.00 15.00 H new ATOM 0 HB2 TRP A 34 -6.113 1.899 1.041 1.00 15.00 H new ATOM 0 HB3 TRP A 34 -6.199 2.033 -0.705 1.00 15.00 H new ATOM 0 HD1 TRP A 34 -4.157 -0.397 1.544 1.00 15.00 H new ATOM 0 HE1 TRP A 34 -4.657 -2.809 0.802 1.00 15.00 H new ATOM 0 HE3 TRP A 34 -7.534 0.618 -2.156 1.00 15.00 H new ATOM 0 HZ2 TRP A 34 -6.285 -4.069 -1.043 1.00 15.00 H new ATOM 0 HZ3 TRP A 34 -8.539 -1.282 -3.368 1.00 15.00 H new ATOM 0 HH2 TRP A 34 -7.922 -3.601 -2.805 1.00 15.00 H new ATOM 466 N GLU A 35 -4.466 4.387 1.189 1.00 15.00 N ATOM 467 CA GLU A 35 -4.769 5.776 1.352 1.00 15.00 C ATOM 468 C GLU A 35 -3.460 6.565 1.278 1.00 15.00 C ATOM 469 O GLU A 35 -2.430 6.113 1.779 1.00 15.00 O ATOM 470 CB GLU A 35 -5.535 5.933 2.678 1.00 15.00 C ATOM 471 CG GLU A 35 -4.704 5.688 3.930 1.00 15.00 C ATOM 472 CD GLU A 35 -3.984 6.923 4.441 1.00 15.00 C ATOM 473 OE1 GLU A 35 -4.640 7.976 4.605 1.00 15.00 O1- ATOM 474 OE2 GLU A 35 -2.769 6.836 4.711 1.00 15.00 O ATOM 0 H GLU A 35 -4.242 3.908 2.061 1.00 15.00 H new ATOM 0 HA GLU A 35 -5.410 6.173 0.565 1.00 15.00 H new ATOM 0 HB2 GLU A 35 -5.948 6.940 2.725 1.00 15.00 H new ATOM 0 HB3 GLU A 35 -6.378 5.242 2.678 1.00 15.00 H new ATOM 0 HG2 GLU A 35 -5.354 5.307 4.717 1.00 15.00 H new ATOM 0 HG3 GLU A 35 -3.969 4.911 3.720 1.00 15.00 H new ATOM 481 N ARG A 36 -3.492 7.724 0.631 1.00 15.00 N ATOM 482 CA ARG A 36 -2.263 8.437 0.282 1.00 15.00 C ATOM 483 C ARG A 36 -1.573 9.010 1.518 1.00 15.00 C ATOM 484 O ARG A 36 -2.206 9.646 2.362 1.00 15.00 O ATOM 485 CB ARG A 36 -2.532 9.575 -0.711 1.00 15.00 C ATOM 486 CG ARG A 36 -3.248 9.165 -1.995 1.00 15.00 C ATOM 487 CD ARG A 36 -4.753 9.041 -1.801 1.00 15.00 C ATOM 488 NE ARG A 36 -5.349 10.287 -1.312 1.00 15.00 N ATOM 489 CZ ARG A 36 -6.433 10.346 -0.536 1.00 15.00 C ATOM 490 NH1 ARG A 36 -7.076 9.234 -0.194 1.00 15.00 N1+ ATOM 491 NH2 ARG A 36 -6.889 11.520 -0.114 1.00 15.00 N ATOM 0 H ARG A 36 -4.350 8.191 0.337 1.00 15.00 H new ATOM 0 HA ARG A 36 -1.606 7.703 -0.185 1.00 15.00 H new ATOM 0 HB2 ARG A 36 -3.127 10.339 -0.210 1.00 15.00 H new ATOM 0 HB3 ARG A 36 -1.581 10.036 -0.976 1.00 15.00 H new ATOM 0 HG2 ARG A 36 -3.043 9.900 -2.773 1.00 15.00 H new ATOM 0 HG3 ARG A 36 -2.849 8.212 -2.343 1.00 15.00 H new ATOM 0 HD2 ARG A 36 -5.219 8.763 -2.747 1.00 15.00 H new ATOM 0 HD3 ARG A 36 -4.962 8.238 -1.095 1.00 15.00 H new ATOM 0 HE ARG A 36 -4.907 11.166 -1.582 1.00 15.00 H new ATOM 0 HH11 ARG A 36 -6.741 8.329 -0.525 1.00 15.00 H new ATOM 0 HH12 ARG A 36 -7.904 9.286 0.399 1.00 15.00 H new ATOM 0 HH21 ARG A 36 -6.410 12.380 -0.383 1.00 15.00 H new ATOM 0 HH22 ARG A 36 -7.718 11.562 0.479 1.00 15.00 H new ATOM 505 N PRO A 37 -0.244 8.827 1.602 1.00 15.00 N ATOM 506 CA PRO A 37 0.563 9.331 2.715 1.00 15.00 C ATOM 507 C PRO A 37 0.646 10.854 2.701 1.00 15.00 C ATOM 508 O PRO A 37 0.795 11.496 3.740 1.00 15.00 O ATOM 509 CB PRO A 37 1.946 8.711 2.485 1.00 15.00 C ATOM 510 CG PRO A 37 1.986 8.357 1.036 1.00 15.00 C ATOM 511 CD PRO A 37 0.565 8.111 0.606 1.00 15.00 C ATOM 0 HA PRO A 37 0.136 9.068 3.683 1.00 15.00 H new ATOM 0 HB2 PRO A 37 2.739 9.414 2.740 1.00 15.00 H new ATOM 0 HB3 PRO A 37 2.090 7.829 3.109 1.00 15.00 H new ATOM 0 HG2 PRO A 37 2.431 9.164 0.454 1.00 15.00 H new ATOM 0 HG3 PRO A 37 2.598 7.470 0.872 1.00 15.00 H new ATOM 0 HD2 PRO A 37 0.383 8.488 -0.400 1.00 15.00 H new ATOM 0 HD3 PRO A 37 0.331 7.046 0.594 1.00 15.00 H new