USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc=-0.000692 (180deg=-0.000692) USER MOD Single : A 3 THR OG1 : rot 49:sc= 0.152 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 52:sc=0.000917 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.156 X(o=-0.16,f=0) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.057) USER MOD Single : A 23 THR OG1 : rot 161:sc= 0.438 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.17 K(o=0.17,f=-2.9!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 167:sc= 0.198 (180deg=0.154) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 3.186 -5.107 -7.194 1.00 0.00 N HETATM 2 CA PCA A 1 2.941 -6.402 -6.629 1.00 0.00 C HETATM 3 CB PCA A 1 3.926 -6.489 -5.441 1.00 0.00 C HETATM 4 CG PCA A 1 5.020 -5.446 -5.738 1.00 0.00 C HETATM 5 CD PCA A 1 4.316 -4.545 -6.708 1.00 0.00 C HETATM 6 OE PCA A 1 4.726 -3.427 -7.014 1.00 0.00 O HETATM 7 C PCA A 1 1.491 -6.550 -6.233 1.00 0.00 C HETATM 8 O PCA A 1 0.892 -7.611 -6.406 1.00 0.00 O HETATM 0 H2 PCA A 1 4.189 -5.028 -7.459 1.00 0.00 H new HETATM 0 HA PCA A 1 3.107 -7.223 -7.327 1.00 0.00 H new HETATM 0 HB2 PCA A 1 3.424 -6.274 -4.498 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.350 -7.489 -5.355 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.336 -4.915 -4.840 1.00 0.00 H new HETATM 0 HG3 PCA A 1 5.912 -5.899 -6.171 1.00 0.00 H new ATOM 15 N PHE A 2 0.908 -5.450 -5.687 1.00 0.00 N ATOM 16 CA PHE A 2 -0.486 -5.310 -5.311 1.00 0.00 C ATOM 17 C PHE A 2 -1.001 -4.077 -5.996 1.00 0.00 C ATOM 18 O PHE A 2 -2.136 -4.023 -6.469 1.00 0.00 O ATOM 19 CB PHE A 2 -0.698 -5.188 -3.776 1.00 0.00 C ATOM 20 CG PHE A 2 -0.803 -6.555 -3.153 1.00 0.00 C ATOM 21 CD1 PHE A 2 0.342 -7.291 -2.796 1.00 0.00 C ATOM 22 CD2 PHE A 2 -2.071 -7.110 -2.905 1.00 0.00 C ATOM 23 CE1 PHE A 2 0.218 -8.549 -2.192 1.00 0.00 C ATOM 24 CE2 PHE A 2 -2.196 -8.366 -2.301 1.00 0.00 C ATOM 25 CZ PHE A 2 -1.051 -9.086 -1.943 1.00 0.00 C ATOM 0 H PHE A 2 1.444 -4.604 -5.495 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.024 -6.208 -5.615 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.132 -4.640 -3.330 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.604 -4.617 -3.571 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.323 -6.883 -2.989 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -2.958 -6.561 -3.184 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.102 -9.105 -1.918 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.176 -8.779 -2.111 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.146 -10.055 -1.475 1.00 0.00 H new ATOM 35 N THR A 3 -0.132 -3.051 -6.008 1.00 0.00 N ATOM 36 CA THR A 3 -0.379 -1.692 -6.441 1.00 0.00 C ATOM 37 C THR A 3 0.910 -1.245 -7.110 1.00 0.00 C ATOM 38 O THR A 3 1.923 -1.942 -7.056 1.00 0.00 O ATOM 39 CB THR A 3 -0.755 -0.764 -5.274 1.00 0.00 C ATOM 40 OG1 THR A 3 0.050 -1.018 -4.132 1.00 0.00 O ATOM 41 CG2 THR A 3 -2.226 -0.953 -4.855 1.00 0.00 C ATOM 0 H THR A 3 0.829 -3.175 -5.689 1.00 0.00 H new ATOM 0 HA THR A 3 -1.230 -1.647 -7.120 1.00 0.00 H new ATOM 0 HB THR A 3 -0.594 0.253 -5.630 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.994 -1.040 -4.395 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.458 -0.282 -4.028 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.877 -0.727 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.385 -1.985 -4.541 1.00 0.00 H new ATOM 49 N ASN A 4 0.891 -0.045 -7.748 1.00 0.00 N ATOM 50 CA ASN A 4 2.028 0.539 -8.420 1.00 0.00 C ATOM 51 C ASN A 4 1.893 2.043 -8.312 1.00 0.00 C ATOM 52 O ASN A 4 1.962 2.765 -9.305 1.00 0.00 O ATOM 53 CB ASN A 4 2.186 0.053 -9.902 1.00 0.00 C ATOM 54 CG ASN A 4 0.895 0.111 -10.751 1.00 0.00 C ATOM 55 OD1 ASN A 4 -0.014 -0.710 -10.581 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.840 1.095 -11.700 1.00 0.00 N ATOM 0 H ASN A 4 0.055 0.537 -7.797 1.00 0.00 H new ATOM 0 HA ASN A 4 2.947 0.208 -7.936 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.950 0.660 -10.388 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.552 -0.974 -9.895 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.023 1.174 -12.306 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.616 1.749 -11.802 1.00 0.00 H new ATOM 63 N VAL A 5 1.735 2.553 -7.053 1.00 0.00 N ATOM 64 CA VAL A 5 1.698 3.972 -6.695 1.00 0.00 C ATOM 65 C VAL A 5 3.085 4.330 -6.185 1.00 0.00 C ATOM 66 O VAL A 5 4.001 3.518 -6.276 1.00 0.00 O ATOM 67 CB VAL A 5 0.604 4.303 -5.665 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.093 5.749 -5.858 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.565 3.312 -5.830 1.00 0.00 C ATOM 0 H VAL A 5 1.627 1.946 -6.240 1.00 0.00 H new ATOM 0 HA VAL A 5 1.438 4.569 -7.569 1.00 0.00 H new ATOM 0 HB VAL A 5 1.024 4.217 -4.663 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.680 5.963 -5.120 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.920 6.447 -5.730 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.322 5.858 -6.860 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.343 3.543 -5.102 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.974 3.396 -6.837 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.206 2.296 -5.668 1.00 0.00 H new ATOM 79 N SER A 6 3.276 5.555 -5.631 1.00 0.00 N ATOM 80 CA SER A 6 4.497 5.999 -4.985 1.00 0.00 C ATOM 81 C SER A 6 4.229 6.138 -3.506 1.00 0.00 C ATOM 82 O SER A 6 3.238 6.739 -3.093 1.00 0.00 O ATOM 83 CB SER A 6 5.092 7.303 -5.589 1.00 0.00 C ATOM 84 OG SER A 6 4.111 8.313 -5.816 1.00 0.00 O ATOM 0 H SER A 6 2.548 6.270 -5.632 1.00 0.00 H new ATOM 0 HA SER A 6 5.265 5.246 -5.161 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.856 7.692 -4.916 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.587 7.067 -6.531 1.00 0.00 H new ATOM 0 HG SER A 6 4.542 9.108 -6.194 1.00 0.00 H new ATOM 90 N CYS A 7 5.144 5.563 -2.686 1.00 0.00 N ATOM 91 CA CYS A 7 5.042 5.595 -1.231 1.00 0.00 C ATOM 92 C CYS A 7 6.420 5.786 -0.652 1.00 0.00 C ATOM 93 O CYS A 7 7.423 5.327 -1.191 1.00 0.00 O ATOM 94 CB CYS A 7 4.316 4.355 -0.650 1.00 0.00 C ATOM 95 SG CYS A 7 4.180 4.225 1.177 1.00 0.00 S ATOM 0 H CYS A 7 5.967 5.068 -3.028 1.00 0.00 H new ATOM 0 HA CYS A 7 4.416 6.439 -0.942 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.308 4.332 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.830 3.465 -1.012 1.00 0.00 H new ATOM 100 N THR A 8 6.454 6.464 0.526 1.00 0.00 N ATOM 101 CA THR A 8 7.621 6.680 1.365 1.00 0.00 C ATOM 102 C THR A 8 7.236 6.318 2.793 1.00 0.00 C ATOM 103 O THR A 8 7.969 5.603 3.473 1.00 0.00 O ATOM 104 CB THR A 8 8.229 8.087 1.266 1.00 0.00 C ATOM 105 OG1 THR A 8 7.244 9.118 1.328 1.00 0.00 O ATOM 106 CG2 THR A 8 9.004 8.207 -0.066 1.00 0.00 C ATOM 0 H THR A 8 5.615 6.889 0.920 1.00 0.00 H new ATOM 0 HA THR A 8 8.423 6.036 1.005 1.00 0.00 H new ATOM 0 HB THR A 8 8.892 8.219 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.681 9.993 1.263 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.439 9.203 -0.145 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.798 7.461 -0.093 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.322 8.042 -0.900 1.00 0.00 H new ATOM 114 N THR A 9 6.058 6.819 3.270 1.00 0.00 N ATOM 115 CA THR A 9 5.517 6.645 4.613 1.00 0.00 C ATOM 116 C THR A 9 4.394 5.630 4.569 1.00 0.00 C ATOM 117 O THR A 9 3.472 5.757 3.765 1.00 0.00 O ATOM 118 CB THR A 9 5.013 7.961 5.229 1.00 0.00 C ATOM 119 OG1 THR A 9 4.220 8.737 4.330 1.00 0.00 O ATOM 120 CG2 THR A 9 6.241 8.796 5.630 1.00 0.00 C ATOM 0 H THR A 9 5.444 7.381 2.681 1.00 0.00 H new ATOM 0 HA THR A 9 6.327 6.291 5.251 1.00 0.00 H new ATOM 0 HB THR A 9 4.382 7.706 6.080 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.928 9.559 4.777 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.913 9.737 6.071 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.836 8.243 6.357 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.846 9.001 4.747 1.00 0.00 H new ATOM 128 N SER A 10 4.435 4.619 5.488 1.00 0.00 N ATOM 129 CA SER A 10 3.468 3.538 5.639 1.00 0.00 C ATOM 130 C SER A 10 2.338 3.962 6.569 1.00 0.00 C ATOM 131 O SER A 10 2.262 3.560 7.729 1.00 0.00 O ATOM 132 CB SER A 10 4.143 2.205 6.092 1.00 0.00 C ATOM 133 OG SER A 10 5.002 2.367 7.217 1.00 0.00 O ATOM 0 H SER A 10 5.191 4.552 6.169 1.00 0.00 H new ATOM 0 HA SER A 10 3.033 3.334 4.660 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.369 1.477 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.716 1.794 5.261 1.00 0.00 H new ATOM 0 HG SER A 10 4.517 2.824 7.936 1.00 0.00 H new ATOM 139 N LYS A 11 1.436 4.807 6.011 1.00 0.00 N ATOM 140 CA LYS A 11 0.285 5.400 6.654 1.00 0.00 C ATOM 141 C LYS A 11 -0.472 6.110 5.554 1.00 0.00 C ATOM 142 O LYS A 11 -1.703 6.083 5.532 1.00 0.00 O ATOM 143 CB LYS A 11 0.593 6.379 7.825 1.00 0.00 C ATOM 144 CG LYS A 11 -0.660 6.800 8.617 1.00 0.00 C ATOM 145 CD LYS A 11 -0.348 7.632 9.868 1.00 0.00 C ATOM 146 CE LYS A 11 -1.616 7.980 10.662 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.295 8.792 11.857 1.00 0.00 N ATOM 0 H LYS A 11 1.518 5.098 5.037 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.284 4.607 7.138 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.302 5.908 8.505 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.078 7.270 7.426 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.316 7.375 7.963 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.209 5.906 8.913 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.340 7.079 10.508 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.159 8.551 9.574 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.309 8.527 10.023 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.120 7.063 10.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.171 9.012 12.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.652 8.259 12.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.836 9.677 11.562 1.00 0.00 H new ATOM 161 N GLU A 12 0.271 6.757 4.598 1.00 0.00 N ATOM 162 CA GLU A 12 -0.167 7.491 3.414 1.00 0.00 C ATOM 163 C GLU A 12 -1.036 6.730 2.414 1.00 0.00 C ATOM 164 O GLU A 12 -2.021 7.259 1.900 1.00 0.00 O ATOM 165 CB GLU A 12 1.106 8.009 2.681 1.00 0.00 C ATOM 166 CG GLU A 12 0.963 9.345 1.926 1.00 0.00 C ATOM 167 CD GLU A 12 0.300 9.177 0.559 1.00 0.00 C ATOM 168 OE1 GLU A 12 0.863 8.426 -0.283 1.00 0.00 O ATOM 169 OE2 GLU A 12 -0.774 9.799 0.339 1.00 0.00 O ATOM 0 H GLU A 12 1.289 6.764 4.667 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.817 8.283 3.786 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.904 8.115 3.415 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.426 7.247 1.970 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.376 10.038 2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.948 9.792 1.796 1.00 0.00 H new HETATM 176 N ABA A 13 -0.641 5.464 2.125 1.00 0.00 N HETATM 177 CA ABA A 13 -1.154 4.616 1.064 1.00 0.00 C HETATM 178 C ABA A 13 -2.036 3.503 1.599 1.00 0.00 C HETATM 179 O ABA A 13 -2.107 2.417 1.025 1.00 0.00 O HETATM 180 CB ABA A 13 0.026 4.066 0.237 1.00 0.00 C HETATM 181 CG ABA A 13 1.078 3.301 1.045 1.00 0.00 C HETATM 0 HG3 ABA A 13 0.611 2.445 1.532 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.506 3.959 1.801 1.00 0.00 H new HETATM 0 HG1 ABA A 13 1.867 2.953 0.378 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.514 4.898 -0.271 1.00 0.00 H new HETATM 0 HB2 ABA A 13 -0.367 3.406 -0.536 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.791 5.216 0.415 1.00 0.00 H new ATOM 189 N TRP A 14 -2.758 3.782 2.722 1.00 0.00 N ATOM 190 CA TRP A 14 -3.680 2.890 3.416 1.00 0.00 C ATOM 191 C TRP A 14 -5.102 3.011 2.895 1.00 0.00 C ATOM 192 O TRP A 14 -5.895 2.087 3.063 1.00 0.00 O ATOM 193 CB TRP A 14 -3.663 3.114 4.958 1.00 0.00 C ATOM 194 CG TRP A 14 -2.401 2.585 5.619 1.00 0.00 C ATOM 195 CD1 TRP A 14 -1.132 2.522 5.120 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.370 1.886 6.878 1.00 0.00 C ATOM 197 NE1 TRP A 14 -0.324 1.813 5.956 1.00 0.00 N ATOM 198 CE2 TRP A 14 -1.058 1.392 7.035 1.00 0.00 C ATOM 199 CE3 TRP A 14 -3.354 1.633 7.830 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.716 0.601 8.122 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -3.006 0.837 8.934 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.714 0.303 9.057 1.00 0.00 C ATOM 0 H TRP A 14 -2.695 4.692 3.178 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.326 1.880 3.209 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.757 4.180 5.166 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.531 2.625 5.401 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.813 2.972 4.191 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.667 1.625 5.804 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.351 2.035 7.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.290 0.226 8.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.742 0.633 9.698 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.486 -0.349 9.887 1.00 0.00 H new ATOM 213 N SER A 15 -5.453 4.156 2.231 1.00 0.00 N ATOM 214 CA SER A 15 -6.690 4.415 1.512 1.00 0.00 C ATOM 215 C SER A 15 -6.580 4.001 0.047 1.00 0.00 C ATOM 216 O SER A 15 -7.494 4.235 -0.739 1.00 0.00 O ATOM 217 CB SER A 15 -7.144 5.896 1.654 1.00 0.00 C ATOM 218 OG SER A 15 -6.124 6.824 1.297 1.00 0.00 O ATOM 0 H SER A 15 -4.823 4.957 2.197 1.00 0.00 H new ATOM 0 HA SER A 15 -7.463 3.799 1.970 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.018 6.065 1.025 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.451 6.080 2.684 1.00 0.00 H new ATOM 0 HG SER A 15 -6.462 7.738 1.402 1.00 0.00 H new ATOM 224 N VAL A 16 -5.436 3.349 -0.324 1.00 0.00 N ATOM 225 CA VAL A 16 -5.144 2.731 -1.614 1.00 0.00 C ATOM 226 C VAL A 16 -5.477 1.261 -1.506 1.00 0.00 C ATOM 227 O VAL A 16 -6.093 0.717 -2.412 1.00 0.00 O ATOM 228 CB VAL A 16 -3.702 2.964 -2.069 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.466 2.408 -3.488 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.404 4.482 -2.039 1.00 0.00 C ATOM 0 H VAL A 16 -4.657 3.246 0.327 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.757 3.197 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.031 2.437 -1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.432 2.589 -3.782 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.663 1.336 -3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.136 2.905 -4.190 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.378 4.658 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.089 5.001 -2.709 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.535 4.858 -1.024 1.00 0.00 H new ATOM 240 N CYS A 17 -5.140 0.600 -0.357 1.00 0.00 N ATOM 241 CA CYS A 17 -5.546 -0.750 0.050 1.00 0.00 C ATOM 242 C CYS A 17 -7.056 -0.987 0.187 1.00 0.00 C ATOM 243 O CYS A 17 -7.504 -2.117 0.021 1.00 0.00 O ATOM 244 CB CYS A 17 -4.857 -1.162 1.386 1.00 0.00 C ATOM 245 SG CYS A 17 -3.137 -1.717 1.177 1.00 0.00 S ATOM 0 H CYS A 17 -4.540 1.038 0.342 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.216 -1.373 -0.781 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.876 -0.315 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.434 -1.961 1.851 1.00 0.00 H new ATOM 250 N GLN A 18 -7.864 0.078 0.481 1.00 0.00 N ATOM 251 CA GLN A 18 -9.320 0.041 0.598 1.00 0.00 C ATOM 252 C GLN A 18 -10.028 0.307 -0.721 1.00 0.00 C ATOM 253 O GLN A 18 -11.092 -0.252 -0.982 1.00 0.00 O ATOM 254 CB GLN A 18 -9.873 1.041 1.647 1.00 0.00 C ATOM 255 CG GLN A 18 -9.264 0.821 3.040 1.00 0.00 C ATOM 256 CD GLN A 18 -9.896 1.760 4.072 1.00 0.00 C ATOM 257 OE1 GLN A 18 -10.574 1.302 4.999 1.00 0.00 O ATOM 258 NE2 GLN A 18 -9.655 3.095 3.902 1.00 0.00 N ATOM 0 H GLN A 18 -7.485 1.010 0.645 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.530 -0.977 0.925 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.666 2.060 1.319 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.957 0.939 1.707 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.413 -0.214 3.346 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.188 0.990 3.001 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.087 3.415 3.117 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.043 3.771 4.560 1.00 0.00 H new ATOM 267 N ARG A 19 -9.435 1.191 -1.576 1.00 0.00 N ATOM 268 CA ARG A 19 -9.938 1.650 -2.873 1.00 0.00 C ATOM 269 C ARG A 19 -9.750 0.644 -3.995 1.00 0.00 C ATOM 270 O ARG A 19 -10.530 0.614 -4.945 1.00 0.00 O ATOM 271 CB ARG A 19 -9.281 3.004 -3.282 1.00 0.00 C ATOM 272 CG ARG A 19 -10.104 4.232 -2.840 1.00 0.00 C ATOM 273 CD ARG A 19 -10.813 4.954 -4.003 1.00 0.00 C ATOM 274 NE ARG A 19 -11.664 3.965 -4.763 1.00 0.00 N ATOM 275 CZ ARG A 19 -11.967 4.088 -6.094 1.00 0.00 C ATOM 276 NH1 ARG A 19 -11.586 5.191 -6.802 1.00 0.00 N ATOM 277 NH2 ARG A 19 -12.650 3.087 -6.722 1.00 0.00 N ATOM 0 H ARG A 19 -8.538 1.619 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.011 1.780 -2.733 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.285 3.065 -2.844 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.156 3.028 -4.364 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.851 3.915 -2.112 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.445 4.937 -2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.433 5.764 -3.619 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.077 5.404 -4.669 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.034 3.160 -4.257 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.068 5.939 -6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.819 5.267 -7.792 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.931 2.256 -6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.880 3.170 -7.712 1.00 0.00 H new ATOM 291 N LEU A 20 -8.684 -0.194 -3.888 1.00 0.00 N ATOM 292 CA LEU A 20 -8.297 -1.261 -4.796 1.00 0.00 C ATOM 293 C LEU A 20 -8.964 -2.544 -4.365 1.00 0.00 C ATOM 294 O LEU A 20 -9.773 -3.110 -5.101 1.00 0.00 O ATOM 295 CB LEU A 20 -6.757 -1.446 -4.794 1.00 0.00 C ATOM 296 CG LEU A 20 -5.994 -0.576 -5.824 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.100 -1.156 -7.249 1.00 0.00 C ATOM 298 CD2 LEU A 20 -6.328 0.932 -5.810 1.00 0.00 C ATOM 0 H LEU A 20 -8.039 -0.120 -3.102 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.612 -1.000 -5.806 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.380 -1.218 -3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.531 -2.495 -4.988 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.958 -0.627 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.552 -0.518 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.675 -2.160 -7.266 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -7.148 -1.201 -7.547 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.737 1.443 -6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.388 1.072 -6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.095 1.347 -4.830 1.00 0.00 H new ATOM 310 N HIS A 21 -8.615 -3.016 -3.139 1.00 0.00 N ATOM 311 CA HIS A 21 -9.111 -4.234 -2.536 1.00 0.00 C ATOM 312 C HIS A 21 -10.130 -3.863 -1.482 1.00 0.00 C ATOM 313 O HIS A 21 -11.190 -3.331 -1.808 1.00 0.00 O ATOM 314 CB HIS A 21 -7.941 -5.084 -1.982 1.00 0.00 C ATOM 315 CG HIS A 21 -6.952 -5.393 -3.072 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.159 -6.315 -4.076 1.00 0.00 N ATOM 317 CD2 HIS A 21 -5.762 -4.796 -3.356 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.086 -6.238 -4.904 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.213 -5.330 -4.509 1.00 0.00 N ATOM 0 H HIS A 21 -7.954 -2.523 -2.539 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.605 -4.861 -3.279 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.444 -4.547 -1.174 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.326 -6.012 -1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.309 -4.014 -2.764 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -5.961 -6.850 -5.785 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.331 -5.078 -4.954 1.00 0.00 H new ATOM 327 N ASN A 22 -9.812 -4.147 -0.194 1.00 0.00 N ATOM 328 CA ASN A 22 -10.681 -3.933 0.952 1.00 0.00 C ATOM 329 C ASN A 22 -9.948 -4.392 2.197 1.00 0.00 C ATOM 330 O ASN A 22 -10.417 -5.283 2.907 1.00 0.00 O ATOM 331 CB ASN A 22 -12.118 -4.581 0.868 1.00 0.00 C ATOM 332 CG ASN A 22 -12.156 -6.022 0.303 1.00 0.00 C ATOM 333 OD1 ASN A 22 -11.336 -6.884 0.637 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.163 -6.275 -0.589 1.00 0.00 N ATOM 0 H ASN A 22 -8.909 -4.544 0.066 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.893 -2.864 0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.556 -4.587 1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.750 -3.947 0.246 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.256 -7.202 -1.004 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.820 -5.536 -0.839 1.00 0.00 H new ATOM 341 N THR A 23 -8.775 -3.779 2.509 1.00 0.00 N ATOM 342 CA THR A 23 -8.007 -4.099 3.705 1.00 0.00 C ATOM 343 C THR A 23 -7.380 -2.806 4.180 1.00 0.00 C ATOM 344 O THR A 23 -7.541 -1.764 3.550 1.00 0.00 O ATOM 345 CB THR A 23 -7.037 -5.279 3.510 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.614 -5.848 4.742 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.812 -4.939 2.642 1.00 0.00 C ATOM 0 H THR A 23 -8.351 -3.054 1.930 1.00 0.00 H new ATOM 0 HA THR A 23 -8.652 -4.483 4.495 1.00 0.00 H new ATOM 0 HB THR A 23 -7.623 -6.021 2.967 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.263 -6.749 4.583 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.176 -5.819 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.143 -4.626 1.652 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.248 -4.131 3.109 1.00 0.00 H new ATOM 355 N SER A 24 -6.645 -2.853 5.320 1.00 0.00 N ATOM 356 CA SER A 24 -6.087 -1.698 5.994 1.00 0.00 C ATOM 357 C SER A 24 -4.728 -2.096 6.508 1.00 0.00 C ATOM 358 O SER A 24 -4.160 -1.422 7.362 1.00 0.00 O ATOM 359 CB SER A 24 -6.956 -1.182 7.179 1.00 0.00 C ATOM 360 OG SER A 24 -8.237 -0.758 6.729 1.00 0.00 O ATOM 0 H SER A 24 -6.429 -3.730 5.793 1.00 0.00 H new ATOM 0 HA SER A 24 -6.041 -0.877 5.278 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.071 -1.972 7.921 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.448 -0.353 7.673 1.00 0.00 H new ATOM 0 HG SER A 24 -8.763 -0.440 7.492 1.00 0.00 H new ATOM 366 N ARG A 25 -4.157 -3.212 5.972 1.00 0.00 N ATOM 367 CA ARG A 25 -2.791 -3.647 6.200 1.00 0.00 C ATOM 368 C ARG A 25 -2.073 -3.348 4.909 1.00 0.00 C ATOM 369 O ARG A 25 -2.444 -3.834 3.843 1.00 0.00 O ATOM 370 CB ARG A 25 -2.623 -5.146 6.562 1.00 0.00 C ATOM 371 CG ARG A 25 -3.102 -5.539 7.977 1.00 0.00 C ATOM 372 CD ARG A 25 -4.616 -5.767 8.136 1.00 0.00 C ATOM 373 NE ARG A 25 -5.081 -6.811 7.155 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.002 -8.163 7.366 1.00 0.00 C ATOM 375 NH1 ARG A 25 -4.511 -8.671 8.531 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.425 -9.011 6.383 1.00 0.00 N ATOM 0 H ARG A 25 -4.671 -3.839 5.352 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.394 -3.125 7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.170 -5.743 5.832 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.570 -5.411 6.466 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.584 -6.451 8.275 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.797 -4.757 8.673 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.840 -6.086 9.154 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.153 -4.833 7.969 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.482 -6.490 6.274 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.193 -8.042 9.268 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.462 -9.681 8.666 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.792 -8.635 5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.373 -10.020 6.523 1.00 0.00 H new ATOM 390 N GLY A 26 -1.038 -2.492 5.018 1.00 0.00 N ATOM 391 CA GLY A 26 -0.340 -1.921 3.899 1.00 0.00 C ATOM 392 C GLY A 26 0.920 -1.356 4.456 1.00 0.00 C ATOM 393 O GLY A 26 0.938 -0.719 5.505 1.00 0.00 O ATOM 0 H GLY A 26 -0.672 -2.184 5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.129 -2.676 3.142 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.938 -1.146 3.419 1.00 0.00 H new ATOM 397 N LYS A 27 2.033 -1.632 3.755 1.00 0.00 N ATOM 398 CA LYS A 27 3.347 -1.113 4.012 1.00 0.00 C ATOM 399 C LYS A 27 3.917 -0.968 2.627 1.00 0.00 C ATOM 400 O LYS A 27 3.466 -1.617 1.685 1.00 0.00 O ATOM 401 CB LYS A 27 4.165 -2.027 4.972 1.00 0.00 C ATOM 402 CG LYS A 27 5.691 -1.851 4.973 1.00 0.00 C ATOM 403 CD LYS A 27 6.424 -2.599 6.093 1.00 0.00 C ATOM 404 CE LYS A 27 7.945 -2.396 6.008 1.00 0.00 C ATOM 405 NZ LYS A 27 8.654 -3.116 7.092 1.00 0.00 N ATOM 0 H LYS A 27 2.017 -2.261 2.952 1.00 0.00 H new ATOM 0 HA LYS A 27 3.359 -0.165 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.804 -1.860 5.987 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.944 -3.065 4.722 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.082 -2.189 4.013 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.920 -0.788 5.055 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.063 -2.250 7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.194 -3.663 6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.306 -2.747 5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.174 -1.332 6.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.678 -2.956 7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.327 -2.763 8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.455 -4.134 7.020 1.00 0.00 H new ATOM 419 N CYS A 28 4.942 -0.099 2.481 1.00 0.00 N ATOM 420 CA CYS A 28 5.645 0.139 1.243 1.00 0.00 C ATOM 421 C CYS A 28 7.108 -0.089 1.485 1.00 0.00 C ATOM 422 O CYS A 28 7.547 -0.285 2.618 1.00 0.00 O ATOM 423 CB CYS A 28 5.349 1.556 0.690 1.00 0.00 C ATOM 424 SG CYS A 28 5.687 2.996 1.745 1.00 0.00 S ATOM 0 H CYS A 28 5.298 0.462 3.255 1.00 0.00 H new ATOM 0 HA CYS A 28 5.301 -0.554 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.923 1.678 -0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.295 1.589 0.414 1.00 0.00 H new ATOM 429 N MET A 29 7.903 -0.060 0.379 1.00 0.00 N ATOM 430 CA MET A 29 9.330 -0.329 0.355 1.00 0.00 C ATOM 431 C MET A 29 10.061 0.995 0.363 1.00 0.00 C ATOM 432 O MET A 29 9.854 1.808 1.263 1.00 0.00 O ATOM 433 CB MET A 29 9.672 -1.302 -0.810 1.00 0.00 C ATOM 434 CG MET A 29 10.770 -2.339 -0.484 1.00 0.00 C ATOM 435 SD MET A 29 12.480 -1.711 -0.416 1.00 0.00 S ATOM 436 CE MET A 29 13.241 -3.289 0.060 1.00 0.00 C ATOM 0 H MET A 29 7.532 0.162 -0.545 1.00 0.00 H new ATOM 0 HA MET A 29 9.671 -0.861 1.243 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.765 -1.832 -1.100 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.989 -0.717 -1.673 1.00 0.00 H new ATOM 0 HG2 MET A 29 10.535 -2.795 0.477 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.726 -3.131 -1.232 1.00 0.00 H new ATOM 0 HE1 MET A 29 14.318 -3.156 0.166 1.00 0.00 H new ATOM 0 HE2 MET A 29 12.822 -3.624 1.009 1.00 0.00 H new ATOM 0 HE3 MET A 29 13.041 -4.036 -0.709 1.00 0.00 H new ATOM 446 N ASN A 30 10.922 1.256 -0.653 1.00 0.00 N ATOM 447 CA ASN A 30 11.695 2.476 -0.821 1.00 0.00 C ATOM 448 C ASN A 30 10.930 3.582 -1.534 1.00 0.00 C ATOM 449 O ASN A 30 11.076 4.758 -1.204 1.00 0.00 O ATOM 450 CB ASN A 30 13.091 2.216 -1.484 1.00 0.00 C ATOM 451 CG ASN A 30 13.081 1.506 -2.860 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.113 0.869 -3.287 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.247 1.631 -3.572 1.00 0.00 N ATOM 0 H ASN A 30 11.091 0.582 -1.400 1.00 0.00 H new ATOM 0 HA ASN A 30 11.882 2.839 0.190 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.598 3.174 -1.598 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.689 1.619 -0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.336 1.189 -4.487 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.025 2.165 -3.186 1.00 0.00 H new ATOM 460 N LYS A 31 10.136 3.202 -2.564 1.00 0.00 N ATOM 461 CA LYS A 31 9.619 4.106 -3.573 1.00 0.00 C ATOM 462 C LYS A 31 8.182 3.842 -3.958 1.00 0.00 C ATOM 463 O LYS A 31 7.606 4.705 -4.617 1.00 0.00 O ATOM 464 CB LYS A 31 10.443 4.028 -4.886 1.00 0.00 C ATOM 465 CG LYS A 31 11.857 4.622 -4.772 1.00 0.00 C ATOM 466 CD LYS A 31 12.724 4.366 -6.011 1.00 0.00 C ATOM 467 CE LYS A 31 14.139 4.945 -5.869 1.00 0.00 C ATOM 468 NZ LYS A 31 14.988 4.588 -7.031 1.00 0.00 N ATOM 0 H LYS A 31 9.842 2.235 -2.703 1.00 0.00 H new ATOM 0 HA LYS A 31 9.693 5.087 -3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.522 2.985 -5.192 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.902 4.552 -5.674 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.780 5.697 -4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.352 4.200 -3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.790 3.293 -6.188 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.242 4.804 -6.885 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.083 6.030 -5.777 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.597 4.571 -4.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 15.937 4.994 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.061 3.553 -7.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.562 4.966 -7.901 1.00 0.00 H new ATOM 482 N LYS A 32 7.563 2.668 -3.644 1.00 0.00 N ATOM 483 CA LYS A 32 6.305 2.303 -4.265 1.00 0.00 C ATOM 484 C LYS A 32 5.460 1.566 -3.281 1.00 0.00 C ATOM 485 O LYS A 32 5.977 0.888 -2.397 1.00 0.00 O ATOM 486 CB LYS A 32 6.466 1.510 -5.576 1.00 0.00 C ATOM 487 CG LYS A 32 7.065 0.103 -5.432 1.00 0.00 C ATOM 488 CD LYS A 32 7.538 -0.450 -6.777 1.00 0.00 C ATOM 489 CE LYS A 32 8.406 -1.711 -6.656 1.00 0.00 C ATOM 490 NZ LYS A 32 7.679 -2.818 -5.994 1.00 0.00 N ATOM 0 H LYS A 32 7.924 1.987 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 32 5.808 3.229 -4.555 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.488 1.422 -6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.097 2.086 -6.253 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.903 0.134 -4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.320 -0.568 -5.004 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.668 -0.677 -7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.105 0.322 -7.298 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.726 -2.029 -7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.308 -1.478 -6.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.205 -3.706 -6.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.589 -2.616 -4.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.732 -2.911 -6.414 1.00 0.00 H new HETATM 504 N ABA A 33 4.105 1.655 -3.453 1.00 0.00 N HETATM 505 CA ABA A 33 3.072 1.123 -2.586 1.00 0.00 C HETATM 506 C ABA A 33 2.928 -0.377 -2.766 1.00 0.00 C HETATM 507 O ABA A 33 3.056 -0.896 -3.875 1.00 0.00 O HETATM 508 CB ABA A 33 1.724 1.827 -2.892 1.00 0.00 C HETATM 509 CG ABA A 33 0.554 1.430 -1.984 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.799 1.670 -0.949 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.370 0.359 -2.075 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.340 1.978 -2.282 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.449 1.614 -3.925 1.00 0.00 H new HETATM 0 HB2 ABA A 33 1.871 2.904 -2.817 1.00 0.00 H new HETATM 0 HA ABA A 33 3.357 1.313 -1.551 1.00 0.00 H new ATOM 517 N ARG A 34 2.638 -1.090 -1.652 1.00 0.00 N ATOM 518 CA ARG A 34 2.282 -2.489 -1.646 1.00 0.00 C ATOM 519 C ARG A 34 1.103 -2.584 -0.709 1.00 0.00 C ATOM 520 O ARG A 34 0.735 -1.610 -0.051 1.00 0.00 O ATOM 521 CB ARG A 34 3.458 -3.408 -1.209 1.00 0.00 C ATOM 522 CG ARG A 34 3.378 -4.829 -1.792 1.00 0.00 C ATOM 523 CD ARG A 34 4.444 -5.781 -1.234 1.00 0.00 C ATOM 524 NE ARG A 34 4.271 -7.108 -1.918 1.00 0.00 N ATOM 525 CZ ARG A 34 4.866 -8.265 -1.492 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.648 -8.281 -0.375 1.00 0.00 N ATOM 527 NH2 ARG A 34 4.674 -9.416 -2.201 1.00 0.00 N ATOM 0 H ARG A 34 2.652 -0.678 -0.719 1.00 0.00 H new ATOM 0 HA ARG A 34 2.035 -2.841 -2.648 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.399 -2.951 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.474 -3.471 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.390 -5.242 -1.587 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.482 -4.775 -2.876 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.443 -5.385 -1.414 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.334 -5.889 -0.155 1.00 0.00 H new ATOM 0 HE ARG A 34 3.677 -7.149 -2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.796 -7.423 0.156 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.084 -9.151 -0.070 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.092 -9.408 -3.039 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.112 -10.284 -1.893 1.00 0.00 H new ATOM 541 N CYS A 35 0.482 -3.784 -0.626 1.00 0.00 N ATOM 542 CA CYS A 35 -0.626 -4.079 0.240 1.00 0.00 C ATOM 543 C CYS A 35 -0.302 -5.459 0.754 1.00 0.00 C ATOM 544 O CYS A 35 0.461 -6.204 0.143 1.00 0.00 O ATOM 545 CB CYS A 35 -1.994 -3.988 -0.494 1.00 0.00 C ATOM 546 SG CYS A 35 -3.379 -3.663 0.636 1.00 0.00 S ATOM 0 H CYS A 35 0.767 -4.584 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.743 -3.360 1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.948 -3.196 -1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.178 -4.921 -1.028 1.00 0.00 H new ATOM 551 N TYR A 36 -0.848 -5.805 1.938 1.00 0.00 N ATOM 552 CA TYR A 36 -0.352 -6.885 2.763 1.00 0.00 C ATOM 553 C TYR A 36 -1.555 -7.547 3.381 1.00 0.00 C ATOM 554 O TYR A 36 -1.765 -7.507 4.591 1.00 0.00 O ATOM 555 CB TYR A 36 0.613 -6.314 3.840 1.00 0.00 C ATOM 556 CG TYR A 36 2.036 -6.273 3.343 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.749 -7.456 3.083 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.690 -5.044 3.178 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.095 -7.403 2.690 1.00 0.00 C ATOM 560 CE2 TYR A 36 4.025 -4.983 2.778 1.00 0.00 C ATOM 561 CZ TYR A 36 4.738 -6.165 2.545 1.00 0.00 C ATOM 562 OH TYR A 36 6.095 -6.105 2.161 1.00 0.00 O ATOM 0 H TYR A 36 -1.655 -5.326 2.338 1.00 0.00 H new ATOM 0 HA TYR A 36 0.213 -7.616 2.185 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.295 -5.309 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.559 -6.927 4.740 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.258 -8.412 3.186 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.150 -4.127 3.364 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.637 -8.317 2.499 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.508 -4.026 2.648 1.00 0.00 H new ATOM 0 HH TYR A 36 6.379 -5.169 2.108 1.00 0.00 H new ATOM 572 N SER A 37 -2.369 -8.213 2.525 1.00 0.00 N ATOM 573 CA SER A 37 -3.558 -8.950 2.912 1.00 0.00 C ATOM 574 C SER A 37 -3.208 -10.375 3.391 1.00 0.00 C ATOM 575 O SER A 37 -4.043 -10.967 4.125 1.00 0.00 O ATOM 576 CB SER A 37 -4.593 -9.038 1.761 1.00 0.00 C ATOM 577 OG SER A 37 -4.035 -9.628 0.592 1.00 0.00 O ATOM 578 OXT SER A 37 -2.132 -10.898 2.999 1.00 0.00 O ATOM 0 H SER A 37 -2.195 -8.242 1.520 1.00 0.00 H new ATOM 0 HA SER A 37 -4.004 -8.393 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 37 -5.452 -9.623 2.089 1.00 0.00 H new ATOM 0 HB3 SER A 37 -4.959 -8.039 1.524 1.00 0.00 H new ATOM 0 HG SER A 37 -4.716 -9.668 -0.111 1.00 0.00 H new TER 584 SER A 37