USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 397 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 10 SER OG : rot 80:sc= 0.731 USER MOD Set 1.2: A 43 THR OG1 : rot -146:sc= 0.0264 USER MOD Set 2.1: A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 SER N :NH3+ -116:sc= 0.141 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0084 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -81:sc= 1.31 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.223 F(o=-3.1,f=-0.22) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 169:sc= 0.146 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 140:sc= 0.297 (180deg=-1.22) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 111:sc= 0.372 USER MOD Single : A 46 ASN : amide:sc= -0.155 K(o=-0.15,f=-7.3!) USER MOD Single : A 47 TYR OH : rot 39:sc= 1.69 USER MOD Single : A 52 LYS NZ :NH3+ 161:sc= 1.25 (180deg=1.04) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 15.749 6.702 4.722 1.00 0.00 N ATOM 2 CA SER A 1 14.431 7.201 4.264 1.00 0.00 C ATOM 3 C SER A 1 13.299 6.353 4.830 1.00 0.00 C ATOM 4 O SER A 1 13.543 5.391 5.563 1.00 0.00 O ATOM 5 CB SER A 1 14.397 7.152 2.736 1.00 0.00 C ATOM 6 OG SER A 1 15.533 7.789 2.170 1.00 0.00 O ATOM 0 H1 SER A 1 16.209 7.426 5.311 1.00 0.00 H new ATOM 0 H2 SER A 1 15.617 5.834 5.280 1.00 0.00 H new ATOM 0 H3 SER A 1 16.348 6.495 3.897 1.00 0.00 H new ATOM 0 HA SER A 1 14.294 8.223 4.616 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.358 6.114 2.405 1.00 0.00 H new ATOM 0 HB3 SER A 1 13.490 7.636 2.375 1.00 0.00 H new ATOM 0 HG SER A 1 15.483 7.739 1.193 1.00 0.00 H new ATOM 12 N TRP A 2 12.069 6.701 4.468 1.00 0.00 N ATOM 13 CA TRP A 2 10.895 5.964 4.915 1.00 0.00 C ATOM 14 C TRP A 2 10.811 4.649 4.145 1.00 0.00 C ATOM 15 O TRP A 2 11.500 4.480 3.136 1.00 0.00 O ATOM 16 CB TRP A 2 9.636 6.824 4.709 1.00 0.00 C ATOM 17 CG TRP A 2 8.365 6.236 5.247 1.00 0.00 C ATOM 18 CD1 TRP A 2 7.435 5.513 4.552 1.00 0.00 C ATOM 19 CD2 TRP A 2 7.892 6.308 6.598 1.00 0.00 C ATOM 20 NE1 TRP A 2 6.401 5.157 5.381 1.00 0.00 N ATOM 21 CE2 TRP A 2 6.662 5.621 6.645 1.00 0.00 C ATOM 22 CE3 TRP A 2 8.387 6.887 7.767 1.00 0.00 C ATOM 23 CZ2 TRP A 2 5.925 5.496 7.817 1.00 0.00 C ATOM 24 CZ3 TRP A 2 7.656 6.760 8.933 1.00 0.00 C ATOM 25 CH2 TRP A 2 6.434 6.069 8.950 1.00 0.00 C ATOM 0 H TRP A 2 11.860 7.494 3.862 1.00 0.00 H new ATOM 0 HA TRP A 2 10.971 5.735 5.978 1.00 0.00 H new ATOM 0 HB2 TRP A 2 9.797 7.794 5.180 1.00 0.00 H new ATOM 0 HB3 TRP A 2 9.510 7.005 3.642 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.504 5.259 3.504 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.572 4.632 5.102 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.324 7.424 7.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.984 4.966 7.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.031 7.199 9.846 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.885 5.988 9.876 1.00 0.00 H new ATOM 36 N MET A 3 9.991 3.721 4.635 1.00 0.00 N ATOM 37 CA MET A 3 9.829 2.408 4.006 1.00 0.00 C ATOM 38 C MET A 3 9.555 2.533 2.509 1.00 0.00 C ATOM 39 O MET A 3 8.448 2.889 2.095 1.00 0.00 O ATOM 40 CB MET A 3 8.696 1.625 4.678 1.00 0.00 C ATOM 41 CG MET A 3 8.970 1.253 6.130 1.00 0.00 C ATOM 42 SD MET A 3 8.981 2.678 7.235 1.00 0.00 S ATOM 43 CE MET A 3 9.407 1.908 8.795 1.00 0.00 C ATOM 0 H MET A 3 9.424 3.854 5.472 1.00 0.00 H new ATOM 0 HA MET A 3 10.766 1.866 4.136 1.00 0.00 H new ATOM 0 HB2 MET A 3 7.783 2.218 4.633 1.00 0.00 H new ATOM 0 HB3 MET A 3 8.512 0.713 4.109 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.212 0.545 6.467 1.00 0.00 H new ATOM 0 HG3 MET A 3 9.932 0.744 6.193 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.451 2.668 9.576 1.00 0.00 H new ATOM 0 HE2 MET A 3 8.651 1.166 9.053 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.378 1.421 8.707 1.00 0.00 H new ATOM 53 N SER A 4 10.570 2.236 1.704 1.00 0.00 N ATOM 54 CA SER A 4 10.459 2.308 0.253 1.00 0.00 C ATOM 55 C SER A 4 9.699 1.096 -0.272 1.00 0.00 C ATOM 56 O SER A 4 9.581 0.083 0.423 1.00 0.00 O ATOM 57 CB SER A 4 11.853 2.390 -0.366 1.00 0.00 C ATOM 58 OG SER A 4 12.646 3.359 0.310 1.00 0.00 O ATOM 0 H SER A 4 11.487 1.940 2.037 1.00 0.00 H new ATOM 0 HA SER A 4 9.904 3.204 -0.026 1.00 0.00 H new ATOM 0 HB2 SER A 4 12.338 1.415 -0.314 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.773 2.650 -1.422 1.00 0.00 H new ATOM 0 HG SER A 4 13.536 3.396 -0.099 1.00 0.00 H new ATOM 64 N THR A 5 9.159 1.210 -1.475 1.00 0.00 N ATOM 65 CA THR A 5 8.378 0.133 -2.057 1.00 0.00 C ATOM 66 C THR A 5 9.184 -0.812 -2.935 1.00 0.00 C ATOM 67 O THR A 5 10.286 -0.509 -3.402 1.00 0.00 O ATOM 68 CB THR A 5 7.224 0.705 -2.878 1.00 0.00 C ATOM 69 OG1 THR A 5 7.644 1.832 -3.629 1.00 0.00 O ATOM 70 CG2 THR A 5 6.038 1.117 -2.043 1.00 0.00 C ATOM 0 H THR A 5 9.248 2.037 -2.066 1.00 0.00 H new ATOM 0 HA THR A 5 8.009 -0.451 -1.214 1.00 0.00 H new ATOM 0 HB THR A 5 6.914 -0.107 -3.536 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.642 2.627 -3.055 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.257 1.514 -2.691 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.656 0.251 -1.502 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.343 1.884 -1.331 1.00 0.00 H new ATOM 78 N VAL A 6 8.555 -1.950 -3.165 1.00 0.00 N ATOM 79 CA VAL A 6 9.033 -3.022 -3.989 1.00 0.00 C ATOM 80 C VAL A 6 7.805 -3.476 -4.747 1.00 0.00 C ATOM 81 O VAL A 6 6.720 -3.129 -4.333 1.00 0.00 O ATOM 82 CB VAL A 6 9.627 -4.155 -3.111 1.00 0.00 C ATOM 83 CG1 VAL A 6 9.106 -4.076 -1.685 1.00 0.00 C ATOM 84 CG2 VAL A 6 9.338 -5.534 -3.660 1.00 0.00 C ATOM 0 H VAL A 6 7.644 -2.153 -2.753 1.00 0.00 H new ATOM 0 HA VAL A 6 9.836 -2.724 -4.663 1.00 0.00 H new ATOM 0 HB VAL A 6 10.706 -4.002 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.540 -4.883 -1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.384 -3.117 -1.249 1.00 0.00 H new ATOM 0 HG13 VAL A 6 8.020 -4.172 -1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.778 -6.286 -3.005 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.260 -5.685 -3.714 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.768 -5.626 -4.657 1.00 0.00 H new ATOM 94 N GLY A 7 7.920 -4.203 -5.836 1.00 0.00 N ATOM 95 CA GLY A 7 6.693 -4.594 -6.521 1.00 0.00 C ATOM 96 C GLY A 7 5.943 -3.385 -7.054 1.00 0.00 C ATOM 97 O GLY A 7 6.557 -2.375 -7.389 1.00 0.00 O ATOM 0 H GLY A 7 8.793 -4.524 -6.254 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.933 -5.266 -7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.052 -5.147 -5.834 1.00 0.00 H new ATOM 101 N GLY A 8 4.615 -3.474 -7.078 1.00 0.00 N ATOM 102 CA GLY A 8 3.779 -2.362 -7.523 1.00 0.00 C ATOM 103 C GLY A 8 4.226 -1.735 -8.830 1.00 0.00 C ATOM 104 O GLY A 8 4.589 -2.441 -9.772 1.00 0.00 O ATOM 0 H GLY A 8 4.095 -4.304 -6.795 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.753 -2.714 -7.634 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.771 -1.595 -6.749 1.00 0.00 H new ATOM 108 N ASN A 9 4.192 -0.403 -8.886 1.00 0.00 N ATOM 109 CA ASN A 9 4.598 0.327 -10.089 1.00 0.00 C ATOM 110 C ASN A 9 5.047 1.754 -9.769 1.00 0.00 C ATOM 111 O ASN A 9 5.037 2.628 -10.640 1.00 0.00 O ATOM 112 CB ASN A 9 3.459 0.355 -11.127 1.00 0.00 C ATOM 113 CG ASN A 9 2.186 1.062 -10.684 1.00 0.00 C ATOM 114 OD1 ASN A 9 2.145 1.526 -9.454 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 1.240 1.191 -11.456 1.00 0.00 N flip ATOM 0 H ASN A 9 3.888 0.192 -8.115 1.00 0.00 H new ATOM 0 HA ASN A 9 5.450 -0.207 -10.510 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.827 0.840 -12.031 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.209 -0.672 -11.394 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.301 0.820 -12.404 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.393 1.669 -11.149 1.00 0.00 H new ATOM 122 N SER A 10 5.415 1.999 -8.518 1.00 0.00 N ATOM 123 CA SER A 10 5.832 3.324 -8.098 1.00 0.00 C ATOM 124 C SER A 10 7.355 3.483 -8.121 1.00 0.00 C ATOM 125 O SER A 10 7.871 4.598 -8.032 1.00 0.00 O ATOM 126 CB SER A 10 5.283 3.602 -6.704 1.00 0.00 C ATOM 127 OG SER A 10 3.882 3.378 -6.668 1.00 0.00 O ATOM 0 H SER A 10 5.432 1.296 -7.779 1.00 0.00 H new ATOM 0 HA SER A 10 5.430 4.050 -8.805 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.779 2.959 -5.977 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.500 4.632 -6.420 1.00 0.00 H new ATOM 0 HG SER A 10 3.706 2.418 -6.579 1.00 0.00 H new ATOM 133 N GLY A 11 8.075 2.372 -8.250 1.00 0.00 N ATOM 134 CA GLY A 11 9.529 2.433 -8.291 1.00 0.00 C ATOM 135 C GLY A 11 10.156 2.258 -6.926 1.00 0.00 C ATOM 136 O GLY A 11 10.646 1.176 -6.591 1.00 0.00 O ATOM 0 H GLY A 11 7.682 1.434 -8.327 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.903 1.659 -8.961 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.837 3.392 -8.708 1.00 0.00 H new ATOM 140 N GLY A 12 10.151 3.325 -6.142 1.00 0.00 N ATOM 141 CA GLY A 12 10.732 3.278 -4.813 1.00 0.00 C ATOM 142 C GLY A 12 10.111 4.284 -3.866 1.00 0.00 C ATOM 143 O GLY A 12 10.723 4.673 -2.872 1.00 0.00 O ATOM 0 H GLY A 12 9.753 4.228 -6.402 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.609 2.276 -4.403 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.804 3.465 -4.883 1.00 0.00 H new ATOM 147 N ALA A 13 8.887 4.701 -4.172 1.00 0.00 N ATOM 148 CA ALA A 13 8.175 5.662 -3.338 1.00 0.00 C ATOM 149 C ALA A 13 7.781 5.032 -2.010 1.00 0.00 C ATOM 150 O ALA A 13 7.487 3.844 -1.948 1.00 0.00 O ATOM 151 CB ALA A 13 6.940 6.173 -4.062 1.00 0.00 C ATOM 0 H ALA A 13 8.367 4.388 -4.992 1.00 0.00 H new ATOM 0 HA ALA A 13 8.840 6.502 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.417 6.890 -3.429 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.238 6.659 -4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.278 5.337 -4.287 1.00 0.00 H new ATOM 157 N PRO A 14 7.769 5.812 -0.925 1.00 0.00 N ATOM 158 CA PRO A 14 7.409 5.299 0.391 1.00 0.00 C ATOM 159 C PRO A 14 5.900 5.124 0.557 1.00 0.00 C ATOM 160 O PRO A 14 5.116 5.964 0.118 1.00 0.00 O ATOM 161 CB PRO A 14 7.943 6.360 1.356 1.00 0.00 C ATOM 162 CG PRO A 14 8.116 7.617 0.558 1.00 0.00 C ATOM 163 CD PRO A 14 8.106 7.245 -0.905 1.00 0.00 C ATOM 0 HA PRO A 14 7.826 4.307 0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.249 6.518 2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.891 6.045 1.793 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.314 8.321 0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.053 8.109 0.820 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.372 7.832 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.076 7.430 -1.367 1.00 0.00 H new ATOM 171 N CYS A 15 5.496 4.031 1.202 1.00 0.00 N ATOM 172 CA CYS A 15 4.077 3.768 1.428 1.00 0.00 C ATOM 173 C CYS A 15 3.518 4.739 2.469 1.00 0.00 C ATOM 174 O CYS A 15 4.040 4.836 3.581 1.00 0.00 O ATOM 175 CB CYS A 15 3.848 2.317 1.882 1.00 0.00 C ATOM 176 SG CYS A 15 4.226 1.076 0.602 1.00 0.00 S ATOM 0 H CYS A 15 6.125 3.319 1.574 1.00 0.00 H new ATOM 0 HA CYS A 15 3.552 3.916 0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.464 2.119 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.809 2.202 2.190 1.00 0.00 H new ATOM 181 N VAL A 16 2.465 5.457 2.096 1.00 0.00 N ATOM 182 CA VAL A 16 1.835 6.429 2.985 1.00 0.00 C ATOM 183 C VAL A 16 0.730 5.781 3.817 1.00 0.00 C ATOM 184 O VAL A 16 -0.223 5.226 3.276 1.00 0.00 O ATOM 185 CB VAL A 16 1.241 7.608 2.177 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.577 8.629 3.093 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.319 8.261 1.316 1.00 0.00 C ATOM 0 H VAL A 16 2.026 5.384 1.178 1.00 0.00 H new ATOM 0 HA VAL A 16 2.608 6.804 3.656 1.00 0.00 H new ATOM 0 HB VAL A 16 0.469 7.212 1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.170 9.444 2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.229 8.149 3.649 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.314 9.025 3.792 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.885 9.088 0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.118 8.637 1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.726 7.525 0.622 1.00 0.00 H new ATOM 197 N PHE A 17 0.863 5.867 5.135 1.00 0.00 N ATOM 198 CA PHE A 17 -0.113 5.310 6.049 1.00 0.00 C ATOM 199 C PHE A 17 -0.732 6.418 6.889 1.00 0.00 C ATOM 200 O PHE A 17 -0.043 7.346 7.313 1.00 0.00 O ATOM 201 CB PHE A 17 0.549 4.289 6.967 1.00 0.00 C ATOM 202 CG PHE A 17 1.049 3.057 6.267 1.00 0.00 C ATOM 203 CD1 PHE A 17 0.184 2.216 5.588 1.00 0.00 C ATOM 204 CD2 PHE A 17 2.391 2.742 6.305 1.00 0.00 C ATOM 205 CE1 PHE A 17 0.659 1.080 4.956 1.00 0.00 C ATOM 206 CE2 PHE A 17 2.876 1.609 5.676 1.00 0.00 C ATOM 207 CZ PHE A 17 2.009 0.771 4.998 1.00 0.00 C ATOM 0 H PHE A 17 1.650 6.325 5.594 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.893 4.818 5.467 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.385 4.766 7.478 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.166 3.991 7.734 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.870 2.448 5.551 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.074 3.390 6.834 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.025 0.432 4.428 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.931 1.379 5.714 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.381 -0.116 4.506 1.00 0.00 H new ATOM 217 N PRO A 18 -2.045 6.343 7.138 1.00 0.00 N ATOM 218 CA PRO A 18 -2.888 5.262 6.649 1.00 0.00 C ATOM 219 C PRO A 18 -3.410 5.532 5.244 1.00 0.00 C ATOM 220 O PRO A 18 -3.917 6.619 4.958 1.00 0.00 O ATOM 221 CB PRO A 18 -4.049 5.228 7.651 1.00 0.00 C ATOM 222 CG PRO A 18 -3.962 6.493 8.460 1.00 0.00 C ATOM 223 CD PRO A 18 -2.813 7.310 7.924 1.00 0.00 C ATOM 0 HA PRO A 18 -2.343 4.321 6.579 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.006 5.166 7.132 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.978 4.352 8.295 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.894 7.054 8.391 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.806 6.262 9.514 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.162 8.140 7.310 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.215 7.739 8.728 1.00 0.00 H new ATOM 231 N PHE A 19 -3.315 4.541 4.372 1.00 0.00 N ATOM 232 CA PHE A 19 -3.817 4.704 3.015 1.00 0.00 C ATOM 233 C PHE A 19 -5.145 3.996 2.901 1.00 0.00 C ATOM 234 O PHE A 19 -5.301 2.876 3.362 1.00 0.00 O ATOM 235 CB PHE A 19 -2.821 4.202 1.963 1.00 0.00 C ATOM 236 CG PHE A 19 -2.659 2.710 1.881 1.00 0.00 C ATOM 237 CD1 PHE A 19 -3.465 1.955 1.040 1.00 0.00 C ATOM 238 CD2 PHE A 19 -1.698 2.065 2.632 1.00 0.00 C ATOM 239 CE1 PHE A 19 -3.312 0.591 0.953 1.00 0.00 C ATOM 240 CE2 PHE A 19 -1.543 0.695 2.554 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.350 -0.042 1.714 1.00 0.00 C ATOM 0 H PHE A 19 -2.903 3.630 4.573 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.951 5.767 2.816 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.136 4.569 0.986 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.847 4.644 2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.222 2.445 0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.060 2.638 3.288 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.943 0.017 0.291 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.790 0.201 3.151 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.230 -1.113 1.651 1.00 0.00 H new ATOM 251 N THR A 20 -6.122 4.658 2.333 1.00 0.00 N ATOM 252 CA THR A 20 -7.445 4.073 2.232 1.00 0.00 C ATOM 253 C THR A 20 -7.678 3.388 0.892 1.00 0.00 C ATOM 254 O THR A 20 -7.502 3.989 -0.173 1.00 0.00 O ATOM 255 CB THR A 20 -8.499 5.161 2.468 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.251 5.835 3.693 1.00 0.00 O ATOM 257 CG2 THR A 20 -9.918 4.638 2.525 1.00 0.00 C ATOM 0 H THR A 20 -6.033 5.593 1.936 1.00 0.00 H new ATOM 0 HA THR A 20 -7.529 3.300 2.996 1.00 0.00 H new ATOM 0 HB THR A 20 -8.412 5.828 1.610 1.00 0.00 H new ATOM 0 HG1 THR A 20 -8.931 6.528 3.829 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.605 5.467 2.695 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.164 4.150 1.582 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.009 3.920 3.340 1.00 0.00 H new ATOM 265 N PHE A 21 -8.103 2.131 0.971 1.00 0.00 N ATOM 266 CA PHE A 21 -8.416 1.330 -0.202 1.00 0.00 C ATOM 267 C PHE A 21 -9.819 0.776 -0.016 1.00 0.00 C ATOM 268 O PHE A 21 -10.180 0.406 1.094 1.00 0.00 O ATOM 269 CB PHE A 21 -7.428 0.181 -0.346 1.00 0.00 C ATOM 270 CG PHE A 21 -7.363 -0.449 -1.713 1.00 0.00 C ATOM 271 CD1 PHE A 21 -7.927 0.152 -2.830 1.00 0.00 C ATOM 272 CD2 PHE A 21 -6.745 -1.674 -1.870 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.866 -0.469 -4.067 1.00 0.00 C ATOM 274 CE2 PHE A 21 -6.683 -2.297 -3.099 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.244 -1.695 -4.203 1.00 0.00 C ATOM 0 H PHE A 21 -8.240 1.640 1.854 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.353 1.943 -1.101 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.434 0.544 -0.084 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.686 -0.591 0.379 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.417 1.110 -2.734 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.300 -2.155 -1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -8.307 0.008 -4.930 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.195 -3.256 -3.195 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.198 -2.178 -5.168 1.00 0.00 H new ATOM 285 N LEU A 22 -10.574 0.670 -1.105 1.00 0.00 N ATOM 286 CA LEU A 22 -11.916 0.137 -1.116 1.00 0.00 C ATOM 287 C LEU A 22 -12.753 0.574 0.093 1.00 0.00 C ATOM 288 O LEU A 22 -13.625 -0.163 0.557 1.00 0.00 O ATOM 289 CB LEU A 22 -11.781 -1.354 -1.199 1.00 0.00 C ATOM 290 CG LEU A 22 -11.047 -1.886 -2.431 1.00 0.00 C ATOM 291 CD1 LEU A 22 -10.932 -0.863 -3.553 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.722 -2.465 -2.019 1.00 0.00 C ATOM 0 H LEU A 22 -10.252 0.964 -2.027 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.464 0.531 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -11.258 -1.703 -0.309 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.779 -1.793 -1.176 1.00 0.00 H new ATOM 0 HG LEU A 22 -11.648 -2.686 -2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -10.401 -1.305 -4.396 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -11.929 -0.559 -3.872 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.384 0.009 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.201 -2.843 -2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -9.118 -1.691 -1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.885 -3.281 -1.315 1.00 0.00 H new ATOM 304 N GLY A 23 -12.498 1.787 0.584 1.00 0.00 N ATOM 305 CA GLY A 23 -13.249 2.312 1.711 1.00 0.00 C ATOM 306 C GLY A 23 -12.627 2.044 3.078 1.00 0.00 C ATOM 307 O GLY A 23 -13.110 2.571 4.081 1.00 0.00 O ATOM 0 H GLY A 23 -11.782 2.415 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.362 3.389 1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.251 1.882 1.693 1.00 0.00 H new ATOM 311 N ASN A 24 -11.574 1.227 3.146 1.00 0.00 N ATOM 312 CA ASN A 24 -10.947 0.917 4.425 1.00 0.00 C ATOM 313 C ASN A 24 -9.590 1.591 4.569 1.00 0.00 C ATOM 314 O ASN A 24 -8.777 1.575 3.645 1.00 0.00 O ATOM 315 CB ASN A 24 -10.776 -0.591 4.558 1.00 0.00 C ATOM 316 CG ASN A 24 -12.090 -1.325 4.449 1.00 0.00 C ATOM 317 OD1 ASN A 24 -12.959 -1.201 5.313 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.249 -2.078 3.373 1.00 0.00 N ATOM 0 H ASN A 24 -11.144 0.775 2.339 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.597 1.296 5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.097 -0.948 3.783 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.313 -0.819 5.518 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.121 -2.588 3.231 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.499 -2.149 2.685 1.00 0.00 H new ATOM 325 N LYS A 25 -9.347 2.166 5.743 1.00 0.00 N ATOM 326 CA LYS A 25 -8.103 2.824 6.039 1.00 0.00 C ATOM 327 C LYS A 25 -7.045 1.781 6.369 1.00 0.00 C ATOM 328 O LYS A 25 -7.246 0.963 7.266 1.00 0.00 O ATOM 329 CB LYS A 25 -8.323 3.740 7.228 1.00 0.00 C ATOM 330 CG LYS A 25 -9.489 4.695 7.054 1.00 0.00 C ATOM 331 CD LYS A 25 -9.763 5.464 8.328 1.00 0.00 C ATOM 332 CE LYS A 25 -10.910 6.447 8.154 1.00 0.00 C ATOM 333 NZ LYS A 25 -11.146 7.240 9.389 1.00 0.00 N ATOM 0 H LYS A 25 -10.018 2.182 6.511 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.763 3.405 5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.492 3.133 8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.415 4.317 7.404 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.273 5.393 6.245 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.379 4.137 6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.000 4.766 9.131 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.864 6.002 8.629 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.690 7.120 7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.818 5.904 7.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.935 7.899 9.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.381 6.599 10.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.288 7.777 9.626 1.00 0.00 H new ATOM 347 N TYR A 26 -5.939 1.784 5.641 1.00 0.00 N ATOM 348 CA TYR A 26 -4.897 0.812 5.875 1.00 0.00 C ATOM 349 C TYR A 26 -3.693 1.449 6.532 1.00 0.00 C ATOM 350 O TYR A 26 -2.973 2.247 5.933 1.00 0.00 O ATOM 351 CB TYR A 26 -4.498 0.132 4.576 1.00 0.00 C ATOM 352 CG TYR A 26 -5.640 -0.591 3.901 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.732 -1.045 4.628 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.615 -0.843 2.544 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.757 -1.726 4.017 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.639 -1.518 1.928 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.708 -1.960 2.666 1.00 0.00 C ATOM 358 OH TYR A 26 -8.727 -2.648 2.055 1.00 0.00 O ATOM 0 H TYR A 26 -5.746 2.446 4.890 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.291 0.057 6.555 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.096 0.879 3.892 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.697 -0.579 4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.777 -0.860 5.691 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.775 -0.503 1.957 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.598 -2.076 4.598 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.603 -1.701 0.864 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.539 -2.727 1.096 1.00 0.00 H new ATOM 368 N GLU A 27 -3.503 1.079 7.774 1.00 0.00 N ATOM 369 CA GLU A 27 -2.411 1.576 8.591 1.00 0.00 C ATOM 370 C GLU A 27 -1.163 0.737 8.373 1.00 0.00 C ATOM 371 O GLU A 27 -0.039 1.181 8.614 1.00 0.00 O ATOM 372 CB GLU A 27 -2.833 1.520 10.048 1.00 0.00 C ATOM 373 CG GLU A 27 -4.263 1.991 10.288 1.00 0.00 C ATOM 374 CD GLU A 27 -4.699 1.828 11.724 1.00 0.00 C ATOM 375 OE1 GLU A 27 -4.187 2.563 12.593 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.545 0.954 11.986 1.00 0.00 O ATOM 0 H GLU A 27 -4.108 0.415 8.258 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.180 2.604 8.311 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.731 0.496 10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.153 2.134 10.638 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.348 3.040 10.004 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.939 1.430 9.642 1.00 0.00 H new ATOM 383 N SER A 28 -1.382 -0.474 7.900 1.00 0.00 N ATOM 384 CA SER A 28 -0.316 -1.396 7.609 1.00 0.00 C ATOM 385 C SER A 28 -0.474 -1.864 6.173 1.00 0.00 C ATOM 386 O SER A 28 -1.361 -1.385 5.461 1.00 0.00 O ATOM 387 CB SER A 28 -0.376 -2.582 8.567 1.00 0.00 C ATOM 388 OG SER A 28 -1.680 -3.147 8.613 1.00 0.00 O ATOM 0 H SER A 28 -2.313 -0.843 7.707 1.00 0.00 H new ATOM 0 HA SER A 28 0.651 -0.909 7.735 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.340 -3.341 8.253 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.082 -2.260 9.566 1.00 0.00 H new ATOM 0 HG SER A 28 -1.686 -3.905 9.234 1.00 0.00 H new ATOM 394 N CYS A 29 0.358 -2.796 5.743 1.00 0.00 N ATOM 395 CA CYS A 29 0.249 -3.306 4.392 1.00 0.00 C ATOM 396 C CYS A 29 -1.064 -4.056 4.230 1.00 0.00 C ATOM 397 O CYS A 29 -1.718 -4.423 5.207 1.00 0.00 O ATOM 398 CB CYS A 29 1.420 -4.219 4.048 1.00 0.00 C ATOM 399 SG CYS A 29 3.053 -3.409 4.138 1.00 0.00 S ATOM 0 H CYS A 29 1.105 -3.209 6.301 1.00 0.00 H new ATOM 0 HA CYS A 29 0.272 -2.460 3.705 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.412 -5.072 4.726 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.277 -4.611 3.041 1.00 0.00 H new ATOM 404 N THR A 30 -1.445 -4.273 2.999 1.00 0.00 N ATOM 405 CA THR A 30 -2.683 -4.963 2.694 1.00 0.00 C ATOM 406 C THR A 30 -2.474 -5.936 1.550 1.00 0.00 C ATOM 407 O THR A 30 -1.432 -5.941 0.905 1.00 0.00 O ATOM 408 CB THR A 30 -3.773 -3.953 2.306 1.00 0.00 C ATOM 409 OG1 THR A 30 -5.020 -4.601 2.136 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.467 -3.222 1.018 1.00 0.00 C ATOM 0 H THR A 30 -0.913 -3.981 2.179 1.00 0.00 H new ATOM 0 HA THR A 30 -2.997 -5.511 3.582 1.00 0.00 H new ATOM 0 HB THR A 30 -3.808 -3.234 3.124 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.730 -3.930 2.061 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.273 -2.523 0.796 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.530 -2.675 1.124 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.377 -3.941 0.204 1.00 0.00 H new ATOM 418 N SER A 31 -3.486 -6.724 1.280 1.00 0.00 N ATOM 419 CA SER A 31 -3.447 -7.664 0.191 1.00 0.00 C ATOM 420 C SER A 31 -4.655 -7.401 -0.692 1.00 0.00 C ATOM 421 O SER A 31 -5.012 -8.193 -1.563 1.00 0.00 O ATOM 422 CB SER A 31 -3.435 -9.090 0.740 1.00 0.00 C ATOM 423 OG SER A 31 -4.498 -9.286 1.661 1.00 0.00 O ATOM 0 H SER A 31 -4.358 -6.730 1.809 1.00 0.00 H new ATOM 0 HA SER A 31 -2.541 -7.545 -0.404 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.524 -9.801 -0.081 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.482 -9.287 1.231 1.00 0.00 H new ATOM 0 HG SER A 31 -4.473 -10.206 1.999 1.00 0.00 H new ATOM 429 N ALA A 32 -5.277 -6.246 -0.429 1.00 0.00 N ATOM 430 CA ALA A 32 -6.462 -5.797 -1.151 1.00 0.00 C ATOM 431 C ALA A 32 -6.183 -5.620 -2.631 1.00 0.00 C ATOM 432 O ALA A 32 -5.140 -5.101 -3.020 1.00 0.00 O ATOM 433 CB ALA A 32 -6.975 -4.483 -0.556 1.00 0.00 C ATOM 0 H ALA A 32 -4.967 -5.597 0.295 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.226 -6.567 -1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.860 -4.157 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -7.231 -4.634 0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -6.199 -3.721 -0.634 1.00 0.00 H new ATOM 439 N GLY A 33 -7.123 -6.052 -3.457 1.00 0.00 N ATOM 440 CA GLY A 33 -6.958 -5.926 -4.887 1.00 0.00 C ATOM 441 C GLY A 33 -6.074 -7.010 -5.474 1.00 0.00 C ATOM 442 O GLY A 33 -5.996 -7.149 -6.695 1.00 0.00 O ATOM 0 H GLY A 33 -7.997 -6.487 -3.161 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.937 -5.963 -5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.528 -4.950 -5.114 1.00 0.00 H new ATOM 446 N ARG A 34 -5.407 -7.790 -4.619 1.00 0.00 N ATOM 447 CA ARG A 34 -4.546 -8.858 -5.102 1.00 0.00 C ATOM 448 C ARG A 34 -5.192 -10.217 -4.886 1.00 0.00 C ATOM 449 O ARG A 34 -5.806 -10.467 -3.843 1.00 0.00 O ATOM 450 CB ARG A 34 -3.184 -8.826 -4.412 1.00 0.00 C ATOM 451 CG ARG A 34 -2.493 -7.475 -4.450 1.00 0.00 C ATOM 452 CD ARG A 34 -0.974 -7.633 -4.456 1.00 0.00 C ATOM 453 NE ARG A 34 -0.525 -8.539 -5.515 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.599 -8.272 -6.825 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.107 -7.124 -7.252 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.191 -9.169 -7.709 1.00 0.00 N ATOM 0 H ARG A 34 -5.449 -7.700 -3.604 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.402 -8.698 -6.170 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.310 -9.127 -3.372 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.535 -9.566 -4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.808 -6.927 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.797 -6.884 -3.586 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.508 -6.657 -4.591 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.644 -8.013 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.128 -9.436 -5.235 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.446 -6.435 -6.580 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.159 -6.930 -8.252 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.180 -10.065 -7.392 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.248 -8.964 -8.707 1.00 0.00 H new ATOM 470 N SER A 35 -5.047 -11.091 -5.869 1.00 0.00 N ATOM 471 CA SER A 35 -5.612 -12.427 -5.789 1.00 0.00 C ATOM 472 C SER A 35 -4.509 -13.475 -5.648 1.00 0.00 C ATOM 473 O SER A 35 -4.784 -14.674 -5.640 1.00 0.00 O ATOM 474 CB SER A 35 -6.449 -12.724 -7.038 1.00 0.00 C ATOM 475 OG SER A 35 -7.398 -11.694 -7.288 1.00 0.00 O ATOM 0 H SER A 35 -4.541 -10.898 -6.734 1.00 0.00 H new ATOM 0 HA SER A 35 -6.252 -12.472 -4.908 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.791 -12.831 -7.901 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.967 -13.675 -6.912 1.00 0.00 H new ATOM 0 HG SER A 35 -7.914 -11.913 -8.092 1.00 0.00 H new ATOM 481 N ASP A 36 -3.255 -13.030 -5.550 1.00 0.00 N ATOM 482 CA ASP A 36 -2.142 -13.957 -5.424 1.00 0.00 C ATOM 483 C ASP A 36 -1.772 -14.207 -3.976 1.00 0.00 C ATOM 484 O ASP A 36 -2.121 -15.240 -3.406 1.00 0.00 O ATOM 485 CB ASP A 36 -0.923 -13.481 -6.234 1.00 0.00 C ATOM 486 CG ASP A 36 -0.541 -12.024 -6.042 1.00 0.00 C ATOM 487 OD1 ASP A 36 -1.160 -11.332 -5.216 1.00 0.00 O ATOM 488 OD2 ASP A 36 0.404 -11.582 -6.722 1.00 0.00 O ATOM 0 H ASP A 36 -2.992 -12.045 -5.556 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.472 -14.909 -5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.067 -14.101 -5.968 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.123 -13.650 -7.292 1.00 0.00 H new ATOM 493 N GLY A 37 -1.075 -13.271 -3.385 1.00 0.00 N ATOM 494 CA GLY A 37 -0.679 -13.415 -2.004 1.00 0.00 C ATOM 495 C GLY A 37 0.232 -12.312 -1.501 1.00 0.00 C ATOM 496 O GLY A 37 0.191 -11.973 -0.317 1.00 0.00 O ATOM 0 H GLY A 37 -0.771 -12.406 -3.832 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.574 -13.444 -1.382 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.174 -14.373 -1.880 1.00 0.00 H new ATOM 500 N LYS A 38 1.076 -11.767 -2.376 1.00 0.00 N ATOM 501 CA LYS A 38 2.005 -10.719 -1.983 1.00 0.00 C ATOM 502 C LYS A 38 1.264 -9.499 -1.454 1.00 0.00 C ATOM 503 O LYS A 38 0.389 -8.956 -2.125 1.00 0.00 O ATOM 504 CB LYS A 38 2.862 -10.306 -3.176 1.00 0.00 C ATOM 505 CG LYS A 38 3.548 -11.471 -3.875 1.00 0.00 C ATOM 506 CD LYS A 38 2.646 -12.144 -4.887 1.00 0.00 C ATOM 507 CE LYS A 38 3.373 -13.226 -5.667 1.00 0.00 C ATOM 508 NZ LYS A 38 2.491 -13.856 -6.680 1.00 0.00 N ATOM 0 H LYS A 38 1.133 -12.036 -3.358 1.00 0.00 H new ATOM 0 HA LYS A 38 2.640 -11.115 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.235 -9.781 -3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.621 -9.600 -2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.448 -11.113 -4.375 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.866 -12.202 -3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 38 1.789 -12.581 -4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.257 -11.397 -5.579 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.245 -12.796 -6.160 1.00 0.00 H new ATOM 0 HE3 LYS A 38 3.739 -13.988 -4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.030 -14.024 -7.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.134 -14.762 -6.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.690 -13.225 -6.884 1.00 0.00 H new ATOM 522 N MET A 39 1.620 -9.064 -0.257 1.00 0.00 N ATOM 523 CA MET A 39 0.986 -7.906 0.330 1.00 0.00 C ATOM 524 C MET A 39 1.693 -6.640 -0.142 1.00 0.00 C ATOM 525 O MET A 39 2.880 -6.668 -0.457 1.00 0.00 O ATOM 526 CB MET A 39 1.012 -8.007 1.855 1.00 0.00 C ATOM 527 CG MET A 39 0.525 -9.350 2.383 1.00 0.00 C ATOM 528 SD MET A 39 0.590 -9.456 4.178 1.00 0.00 S ATOM 529 CE MET A 39 0.002 -11.126 4.433 1.00 0.00 C ATOM 0 H MET A 39 2.341 -9.496 0.321 1.00 0.00 H new ATOM 0 HA MET A 39 -0.055 -7.864 0.011 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.030 -7.835 2.205 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.392 -7.214 2.274 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.500 -9.517 2.050 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.133 -10.146 1.954 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.016 -11.346 5.500 1.00 0.00 H new ATOM 0 HE2 MET A 39 -1.004 -11.224 4.025 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.667 -11.827 3.929 1.00 0.00 H new ATOM 539 N TRP A 40 0.957 -5.545 -0.215 1.00 0.00 N ATOM 540 CA TRP A 40 1.503 -4.279 -0.680 1.00 0.00 C ATOM 541 C TRP A 40 1.021 -3.116 0.190 1.00 0.00 C ATOM 542 O TRP A 40 0.436 -3.320 1.249 1.00 0.00 O ATOM 543 CB TRP A 40 1.064 -4.035 -2.131 1.00 0.00 C ATOM 544 CG TRP A 40 -0.430 -3.993 -2.277 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.310 -5.037 -2.191 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.224 -2.822 -2.478 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.589 -4.579 -2.342 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.564 -3.228 -2.514 1.00 0.00 C ATOM 549 CE3 TRP A 40 -0.935 -1.469 -2.636 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.604 -2.333 -2.691 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -1.971 -0.578 -2.812 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.295 -1.015 -2.836 1.00 0.00 C ATOM 0 H TRP A 40 -0.029 -5.506 0.044 1.00 0.00 H new ATOM 0 HA TRP A 40 2.590 -4.333 -0.617 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.487 -3.094 -2.483 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.467 -4.823 -2.767 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.035 -6.069 -2.028 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.429 -5.157 -2.328 1.00 0.00 H new ATOM 0 HE3 TRP A 40 0.088 -1.123 -2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.630 -2.670 -2.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.755 0.473 -2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.089 -0.296 -2.972 1.00 0.00 H new ATOM 563 N CYS A 41 1.251 -1.904 -0.284 1.00 0.00 N ATOM 564 CA CYS A 41 0.832 -0.690 0.400 1.00 0.00 C ATOM 565 C CYS A 41 0.835 0.469 -0.586 1.00 0.00 C ATOM 566 O CYS A 41 1.694 0.537 -1.463 1.00 0.00 O ATOM 567 CB CYS A 41 1.730 -0.375 1.606 1.00 0.00 C ATOM 568 SG CYS A 41 3.509 -0.676 1.339 1.00 0.00 S ATOM 0 H CYS A 41 1.739 -1.732 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.177 -0.843 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.591 0.671 1.881 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.398 -0.974 2.454 1.00 0.00 H new ATOM 573 N ALA A 42 -0.136 1.364 -0.462 1.00 0.00 N ATOM 574 CA ALA A 42 -0.226 2.503 -1.370 1.00 0.00 C ATOM 575 C ALA A 42 0.875 3.501 -1.088 1.00 0.00 C ATOM 576 O ALA A 42 1.388 3.583 0.027 1.00 0.00 O ATOM 577 CB ALA A 42 -1.574 3.193 -1.264 1.00 0.00 C ATOM 0 H ALA A 42 -0.866 1.326 0.250 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.112 2.118 -2.383 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.606 4.036 -1.954 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.365 2.487 -1.517 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.720 3.552 -0.245 1.00 0.00 H new ATOM 583 N THR A 43 1.231 4.263 -2.100 1.00 0.00 N ATOM 584 CA THR A 43 2.270 5.260 -1.970 1.00 0.00 C ATOM 585 C THR A 43 1.653 6.650 -1.868 1.00 0.00 C ATOM 586 O THR A 43 2.344 7.670 -1.913 1.00 0.00 O ATOM 587 CB THR A 43 3.214 5.127 -3.155 1.00 0.00 C ATOM 588 OG1 THR A 43 2.523 5.315 -4.379 1.00 0.00 O ATOM 589 CG2 THR A 43 3.853 3.756 -3.207 1.00 0.00 C ATOM 0 H THR A 43 0.812 4.209 -3.028 1.00 0.00 H new ATOM 0 HA THR A 43 2.843 5.106 -1.056 1.00 0.00 H new ATOM 0 HB THR A 43 3.979 5.892 -3.023 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.920 4.744 -5.070 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.521 3.698 -4.067 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.422 3.585 -2.293 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.077 2.996 -3.299 1.00 0.00 H new ATOM 597 N THR A 44 0.337 6.660 -1.705 1.00 0.00 N ATOM 598 CA THR A 44 -0.431 7.882 -1.561 1.00 0.00 C ATOM 599 C THR A 44 -1.399 7.723 -0.390 1.00 0.00 C ATOM 600 O THR A 44 -1.752 6.599 -0.025 1.00 0.00 O ATOM 601 CB THR A 44 -1.199 8.186 -2.854 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.024 7.092 -3.231 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.291 8.498 -4.025 1.00 0.00 C ATOM 0 H THR A 44 -0.229 5.812 -1.669 1.00 0.00 H new ATOM 0 HA THR A 44 0.243 8.716 -1.365 1.00 0.00 H new ATOM 0 HB THR A 44 -1.800 9.067 -2.628 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.966 7.340 -3.122 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.895 8.704 -4.909 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.318 9.371 -3.790 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.358 7.644 -4.220 1.00 0.00 H new ATOM 611 N ALA A 45 -1.818 8.836 0.208 1.00 0.00 N ATOM 612 CA ALA A 45 -2.740 8.792 1.343 1.00 0.00 C ATOM 613 C ALA A 45 -4.053 8.102 0.970 1.00 0.00 C ATOM 614 O ALA A 45 -4.638 7.377 1.776 1.00 0.00 O ATOM 615 CB ALA A 45 -3.003 10.190 1.867 1.00 0.00 C ATOM 0 H ALA A 45 -1.536 9.775 -0.072 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.270 8.205 2.132 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.691 10.139 2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.064 10.640 2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.443 10.798 1.077 1.00 0.00 H new ATOM 621 N ASN A 46 -4.500 8.305 -0.260 1.00 0.00 N ATOM 622 CA ASN A 46 -5.719 7.678 -0.743 1.00 0.00 C ATOM 623 C ASN A 46 -5.395 6.916 -2.013 1.00 0.00 C ATOM 624 O ASN A 46 -5.024 7.509 -3.025 1.00 0.00 O ATOM 625 CB ASN A 46 -6.819 8.712 -1.002 1.00 0.00 C ATOM 626 CG ASN A 46 -8.155 8.072 -1.302 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.335 7.427 -2.336 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.104 8.237 -0.393 1.00 0.00 N ATOM 0 H ASN A 46 -4.034 8.902 -0.944 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.097 6.996 0.019 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.917 9.359 -0.131 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.527 9.346 -1.839 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.025 7.822 -0.536 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.914 8.779 0.450 1.00 0.00 H new ATOM 635 N TYR A 47 -5.490 5.599 -1.948 1.00 0.00 N ATOM 636 CA TYR A 47 -5.162 4.760 -3.093 1.00 0.00 C ATOM 637 C TYR A 47 -6.273 4.736 -4.133 1.00 0.00 C ATOM 638 O TYR A 47 -6.007 4.586 -5.314 1.00 0.00 O ATOM 639 CB TYR A 47 -4.843 3.338 -2.644 1.00 0.00 C ATOM 640 CG TYR A 47 -4.395 2.453 -3.781 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.111 2.550 -4.293 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.257 1.538 -4.357 1.00 0.00 C ATOM 643 CE1 TYR A 47 -2.702 1.757 -5.343 1.00 0.00 C ATOM 644 CE2 TYR A 47 -4.854 0.742 -5.411 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.578 0.853 -5.898 1.00 0.00 C ATOM 646 OH TYR A 47 -3.181 0.062 -6.949 1.00 0.00 O ATOM 0 H TYR A 47 -5.790 5.087 -1.119 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.282 5.200 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.062 3.368 -1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -5.726 2.903 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.419 3.259 -3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.263 1.444 -3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.697 1.845 -5.729 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.542 0.035 -5.850 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.256 -0.229 -6.808 1.00 0.00 H new ATOM 656 N ASP A 48 -7.515 4.870 -3.699 1.00 0.00 N ATOM 657 CA ASP A 48 -8.648 4.849 -4.622 1.00 0.00 C ATOM 658 C ASP A 48 -8.547 5.949 -5.679 1.00 0.00 C ATOM 659 O ASP A 48 -8.957 5.760 -6.828 1.00 0.00 O ATOM 660 CB ASP A 48 -9.955 4.985 -3.853 1.00 0.00 C ATOM 661 CG ASP A 48 -10.348 3.706 -3.150 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.485 2.672 -3.834 1.00 0.00 O ATOM 663 OD2 ASP A 48 -10.534 3.732 -1.919 1.00 0.00 O ATOM 0 H ASP A 48 -7.768 4.994 -2.719 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.628 3.890 -5.140 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.859 5.785 -3.119 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -10.749 5.277 -4.541 1.00 0.00 H new ATOM 668 N ASP A 49 -8.006 7.097 -5.282 1.00 0.00 N ATOM 669 CA ASP A 49 -7.847 8.236 -6.184 1.00 0.00 C ATOM 670 C ASP A 49 -6.637 8.080 -7.106 1.00 0.00 C ATOM 671 O ASP A 49 -6.775 8.033 -8.330 1.00 0.00 O ATOM 672 CB ASP A 49 -7.694 9.530 -5.382 1.00 0.00 C ATOM 673 CG ASP A 49 -9.011 10.054 -4.869 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.922 10.263 -5.692 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.135 10.268 -3.649 1.00 0.00 O ATOM 0 H ASP A 49 -7.668 7.265 -4.334 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.744 8.277 -6.801 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.025 9.354 -4.540 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.225 10.288 -6.009 1.00 0.00 H new ATOM 680 N ASP A 50 -5.450 8.057 -6.511 1.00 0.00 N ATOM 681 CA ASP A 50 -4.200 7.968 -7.266 1.00 0.00 C ATOM 682 C ASP A 50 -3.942 6.593 -7.874 1.00 0.00 C ATOM 683 O ASP A 50 -3.401 6.499 -8.976 1.00 0.00 O ATOM 684 CB ASP A 50 -3.024 8.350 -6.370 1.00 0.00 C ATOM 685 CG ASP A 50 -2.982 9.828 -6.062 1.00 0.00 C ATOM 686 OD1 ASP A 50 -3.925 10.331 -5.422 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.007 10.488 -6.464 1.00 0.00 O ATOM 0 H ASP A 50 -5.324 8.099 -5.500 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.300 8.665 -8.098 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.087 7.790 -5.437 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.093 8.058 -6.855 1.00 0.00 H new ATOM 692 N ARG A 51 -4.317 5.535 -7.160 1.00 0.00 N ATOM 693 CA ARG A 51 -4.115 4.167 -7.621 1.00 0.00 C ATOM 694 C ARG A 51 -2.659 3.875 -7.980 1.00 0.00 C ATOM 695 O ARG A 51 -2.364 3.228 -8.986 1.00 0.00 O ATOM 696 CB ARG A 51 -5.073 3.859 -8.756 1.00 0.00 C ATOM 697 CG ARG A 51 -6.490 3.847 -8.249 1.00 0.00 C ATOM 698 CD ARG A 51 -7.062 2.453 -8.261 1.00 0.00 C ATOM 699 NE ARG A 51 -7.465 2.026 -9.598 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.575 2.436 -10.202 1.00 0.00 C ATOM 701 NH1 ARG A 51 -9.392 3.277 -9.587 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.867 2.006 -11.415 1.00 0.00 N ATOM 0 H ARG A 51 -4.768 5.603 -6.248 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.341 3.493 -6.795 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.967 4.605 -9.544 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -4.828 2.893 -9.197 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.519 4.246 -7.235 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -7.106 4.501 -8.867 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.321 1.756 -7.868 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.924 2.411 -7.595 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.859 1.375 -10.097 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.169 3.610 -8.649 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.244 3.592 -10.051 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.240 1.357 -11.891 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.720 2.322 -11.877 1.00 0.00 H new ATOM 716 N LYS A 52 -1.762 4.311 -7.103 1.00 0.00 N ATOM 717 CA LYS A 52 -0.337 4.060 -7.256 1.00 0.00 C ATOM 718 C LYS A 52 0.089 3.211 -6.081 1.00 0.00 C ATOM 719 O LYS A 52 -0.147 3.574 -4.929 1.00 0.00 O ATOM 720 CB LYS A 52 0.455 5.366 -7.323 1.00 0.00 C ATOM 721 CG LYS A 52 0.184 6.167 -8.594 1.00 0.00 C ATOM 722 CD LYS A 52 -0.235 7.593 -8.298 1.00 0.00 C ATOM 723 CE LYS A 52 0.881 8.382 -7.644 1.00 0.00 C ATOM 724 NZ LYS A 52 0.463 9.775 -7.335 1.00 0.00 N ATOM 0 H LYS A 52 -2.003 4.847 -6.269 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.137 3.541 -8.193 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.208 5.978 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.520 5.142 -7.262 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.081 6.176 -9.213 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.598 5.674 -9.172 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.533 8.084 -9.224 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.108 7.588 -7.645 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.190 7.883 -6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.748 8.400 -8.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.103 10.179 -6.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.503 10.350 -8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.509 9.772 -6.966 1.00 0.00 H new ATOM 738 N TRP A 53 0.609 2.034 -6.364 1.00 0.00 N ATOM 739 CA TRP A 53 0.933 1.107 -5.302 1.00 0.00 C ATOM 740 C TRP A 53 2.311 0.485 -5.406 1.00 0.00 C ATOM 741 O TRP A 53 3.021 0.612 -6.404 1.00 0.00 O ATOM 742 CB TRP A 53 -0.105 -0.002 -5.315 1.00 0.00 C ATOM 743 CG TRP A 53 -0.076 -0.827 -6.546 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.392 -0.475 -7.828 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.319 -2.166 -6.583 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.212 -1.557 -8.657 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.227 -2.614 -7.902 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.741 -3.019 -5.590 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.554 -3.916 -8.261 1.00 0.00 C ATOM 750 CZ3 TRP A 53 1.068 -4.313 -5.933 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.975 -4.752 -7.262 1.00 0.00 C ATOM 0 H TRP A 53 0.813 1.701 -7.306 1.00 0.00 H new ATOM 0 HA TRP A 53 0.931 1.679 -4.374 1.00 0.00 H new ATOM 0 HB2 TRP A 53 0.054 -0.647 -4.451 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.096 0.438 -5.206 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.731 0.502 -8.141 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.377 -1.571 -9.663 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.814 -2.683 -4.566 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.479 -4.254 -9.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.401 -4.999 -5.168 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.241 -5.771 -7.502 1.00 0.00 H new ATOM 762 N GLY A 54 2.638 -0.224 -4.342 1.00 0.00 N ATOM 763 CA GLY A 54 3.882 -0.937 -4.232 1.00 0.00 C ATOM 764 C GLY A 54 3.770 -1.993 -3.161 1.00 0.00 C ATOM 765 O GLY A 54 3.056 -1.806 -2.191 1.00 0.00 O ATOM 0 H GLY A 54 2.036 -0.318 -3.524 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.133 -1.399 -5.187 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.689 -0.245 -3.991 1.00 0.00 H new ATOM 769 N PHE A 55 4.460 -3.101 -3.342 1.00 0.00 N ATOM 770 CA PHE A 55 4.441 -4.199 -2.392 1.00 0.00 C ATOM 771 C PHE A 55 4.913 -3.758 -1.010 1.00 0.00 C ATOM 772 O PHE A 55 5.534 -2.705 -0.852 1.00 0.00 O ATOM 773 CB PHE A 55 5.332 -5.335 -2.894 1.00 0.00 C ATOM 774 CG PHE A 55 4.724 -6.166 -3.991 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.377 -6.071 -4.292 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.501 -7.064 -4.702 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.819 -6.854 -5.283 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.946 -7.852 -5.693 1.00 0.00 C ATOM 779 CZ PHE A 55 3.603 -7.747 -5.982 1.00 0.00 C ATOM 0 H PHE A 55 5.053 -3.267 -4.155 1.00 0.00 H new ATOM 0 HA PHE A 55 3.410 -4.543 -2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.270 -4.912 -3.253 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.576 -5.986 -2.055 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.755 -5.377 -3.746 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.554 -7.150 -4.480 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.767 -6.767 -5.511 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.564 -8.549 -6.240 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.166 -8.363 -6.754 1.00 0.00 H new ATOM 789 N CYS A 56 4.610 -4.586 -0.016 1.00 0.00 N ATOM 790 CA CYS A 56 4.991 -4.317 1.362 1.00 0.00 C ATOM 791 C CYS A 56 6.515 -4.263 1.463 1.00 0.00 C ATOM 792 O CYS A 56 7.201 -5.116 0.901 1.00 0.00 O ATOM 793 CB CYS A 56 4.427 -5.404 2.288 1.00 0.00 C ATOM 794 SG CYS A 56 4.377 -4.947 4.056 1.00 0.00 S ATOM 0 H CYS A 56 4.096 -5.458 -0.144 1.00 0.00 H new ATOM 0 HA CYS A 56 4.579 -3.357 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.417 -5.652 1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.029 -6.306 2.176 1.00 0.00 H new ATOM 799 N PRO A 57 7.062 -3.251 2.164 1.00 0.00 N ATOM 800 CA PRO A 57 8.515 -3.070 2.323 1.00 0.00 C ATOM 801 C PRO A 57 9.165 -4.122 3.210 1.00 0.00 C ATOM 802 O PRO A 57 8.764 -5.284 3.216 1.00 0.00 O ATOM 803 CB PRO A 57 8.620 -1.686 2.949 1.00 0.00 C ATOM 804 CG PRO A 57 7.373 -1.580 3.722 1.00 0.00 C ATOM 805 CD PRO A 57 6.318 -2.184 2.850 1.00 0.00 C ATOM 0 HA PRO A 57 9.041 -3.172 1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.500 -1.597 3.587 1.00 0.00 H new ATOM 0 HB3 PRO A 57 8.694 -0.905 2.192 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.451 -2.111 4.671 1.00 0.00 H new ATOM 0 HG3 PRO A 57 7.142 -0.541 3.957 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.484 -2.577 3.431 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.904 -1.459 2.149 1.00 0.00 H new ATOM 813 N ASP A 58 10.186 -3.697 3.939 1.00 0.00 N ATOM 814 CA ASP A 58 10.928 -4.584 4.834 1.00 0.00 C ATOM 815 C ASP A 58 9.993 -5.251 5.835 1.00 0.00 C ATOM 816 O ASP A 58 9.486 -4.601 6.753 1.00 0.00 O ATOM 817 CB ASP A 58 12.007 -3.794 5.570 1.00 0.00 C ATOM 818 CG ASP A 58 13.048 -4.682 6.217 1.00 0.00 C ATOM 819 OD1 ASP A 58 12.708 -5.432 7.152 1.00 0.00 O ATOM 820 OD2 ASP A 58 14.213 -4.632 5.779 1.00 0.00 O ATOM 0 H ASP A 58 10.525 -2.735 3.930 1.00 0.00 H new ATOM 0 HA ASP A 58 11.399 -5.364 4.235 1.00 0.00 H new ATOM 0 HB2 ASP A 58 12.498 -3.119 4.869 1.00 0.00 H new ATOM 0 HB3 ASP A 58 11.539 -3.175 6.335 1.00 0.00 H new ATOM 825 N GLN A 59 9.769 -6.545 5.646 1.00 0.00 N ATOM 826 CA GLN A 59 8.895 -7.312 6.522 1.00 0.00 C ATOM 827 C GLN A 59 9.709 -8.156 7.491 1.00 0.00 C ATOM 828 O GLN A 59 10.128 -9.265 7.161 1.00 0.00 O ATOM 829 CB GLN A 59 7.969 -8.209 5.692 1.00 0.00 C ATOM 830 CG GLN A 59 7.025 -7.438 4.793 1.00 0.00 C ATOM 831 CD GLN A 59 6.318 -8.331 3.794 1.00 0.00 C ATOM 832 OE1 GLN A 59 6.937 -8.855 2.868 1.00 0.00 O ATOM 833 NE2 GLN A 59 5.019 -8.512 3.976 1.00 0.00 N ATOM 0 H GLN A 59 10.184 -7.088 4.888 1.00 0.00 H new ATOM 0 HA GLN A 59 8.289 -6.613 7.099 1.00 0.00 H new ATOM 0 HB2 GLN A 59 8.576 -8.877 5.080 1.00 0.00 H new ATOM 0 HB3 GLN A 59 7.385 -8.836 6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.284 -6.924 5.405 1.00 0.00 H new ATOM 0 HG3 GLN A 59 7.584 -6.670 4.258 1.00 0.00 H new ATOM 0 HE21 GLN A 59 4.545 -8.058 4.757 1.00 0.00 H new ATOM 0 HE22 GLN A 59 4.492 -9.105 3.335 1.00 0.00 H new ATOM 842 N GLY A 60 9.928 -7.626 8.685 1.00 0.00 N ATOM 843 CA GLY A 60 10.689 -8.345 9.683 1.00 0.00 C ATOM 844 C GLY A 60 9.798 -9.149 10.602 1.00 0.00 C ATOM 845 O GLY A 60 10.160 -10.292 10.933 1.00 0.00 O ATOM 0 H GLY A 60 9.591 -6.709 8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 60 11.396 -9.011 9.189 1.00 0.00 H new ATOM 0 HA3 GLY A 60 11.274 -7.638 10.272 1.00 0.00 H new TER 849 GLY A 60