USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 274 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 4 THR OG1 : rot 17:sc= 0.605 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 ASN : amide:sc= -0.435 X(o=-0.44,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.5!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -6.82! C(o=-6.8!,f=-6.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -39:sc= -1.63! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -3.41 K(o=-3.4,f=-6.2!) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc=-0.00785 (180deg=-0.11) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -5.09! C(o=-5.1!,f=-9.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -141:sc= -0.091 (180deg=-0.573) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 0.344 -2.253 -5.895 1.00 0.00 N ATOM 2 CA THR A 4 1.574 -2.926 -6.404 1.00 0.00 C ATOM 3 C THR A 4 2.717 -1.916 -6.478 1.00 0.00 C ATOM 4 O THR A 4 3.861 -2.271 -6.678 1.00 0.00 O ATOM 5 CB THR A 4 1.306 -3.489 -7.800 1.00 0.00 C ATOM 6 OG1 THR A 4 -0.044 -3.927 -7.882 1.00 0.00 O ATOM 7 CG2 THR A 4 2.245 -4.666 -8.067 1.00 0.00 C ATOM 0 HA THR A 4 1.848 -3.737 -5.729 1.00 0.00 H new ATOM 0 HB THR A 4 1.481 -2.713 -8.545 1.00 0.00 H new ATOM 0 HG1 THR A 4 -0.560 -3.534 -7.147 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.053 -5.066 -9.062 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.279 -4.328 -8.006 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.073 -5.444 -7.324 1.00 0.00 H new ATOM 17 N ILE A 5 2.414 -0.661 -6.319 1.00 0.00 N ATOM 18 CA ILE A 5 3.484 0.375 -6.381 1.00 0.00 C ATOM 19 C ILE A 5 4.556 0.056 -5.340 1.00 0.00 C ATOM 20 O ILE A 5 4.392 -0.820 -4.514 1.00 0.00 O ATOM 21 CB ILE A 5 2.887 1.755 -6.093 1.00 0.00 C ATOM 22 CG1 ILE A 5 1.632 1.964 -6.946 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.918 2.832 -6.436 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.110 3.389 -6.748 1.00 0.00 C ATOM 0 H ILE A 5 1.473 -0.305 -6.149 1.00 0.00 H new ATOM 0 HA ILE A 5 3.928 0.378 -7.377 1.00 0.00 H new ATOM 0 HB ILE A 5 2.621 1.821 -5.038 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.862 1.793 -7.998 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.865 1.242 -6.666 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.497 3.817 -6.232 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.812 2.687 -5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.181 2.761 -7.491 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.217 3.537 -7.355 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.864 3.544 -5.697 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.877 4.103 -7.050 1.00 0.00 H new ATOM 36 N SER A 6 5.656 0.756 -5.372 1.00 0.00 N ATOM 37 CA SER A 6 6.738 0.489 -4.382 1.00 0.00 C ATOM 38 C SER A 6 6.878 1.686 -3.443 1.00 0.00 C ATOM 39 O SER A 6 6.960 2.819 -3.875 1.00 0.00 O ATOM 40 CB SER A 6 8.059 0.267 -5.121 1.00 0.00 C ATOM 41 OG SER A 6 8.002 -0.965 -5.827 1.00 0.00 O ATOM 0 H SER A 6 5.853 1.501 -6.040 1.00 0.00 H new ATOM 0 HA SER A 6 6.489 -0.400 -3.803 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.244 1.088 -5.814 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.887 0.255 -4.413 1.00 0.00 H new ATOM 0 HG SER A 6 8.847 -1.109 -6.303 1.00 0.00 H new ATOM 47 N CYS A 7 6.908 1.448 -2.160 1.00 0.00 N ATOM 48 CA CYS A 7 7.045 2.581 -1.204 1.00 0.00 C ATOM 49 C CYS A 7 7.816 2.119 0.036 1.00 0.00 C ATOM 50 O CYS A 7 8.144 0.957 0.177 1.00 0.00 O ATOM 51 CB CYS A 7 5.645 3.099 -0.819 1.00 0.00 C ATOM 52 SG CYS A 7 4.972 2.186 0.602 1.00 0.00 S ATOM 0 H CYS A 7 6.844 0.523 -1.735 1.00 0.00 H new ATOM 0 HA CYS A 7 7.601 3.394 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.701 4.161 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.971 3.000 -1.670 1.00 0.00 H new ATOM 57 N THR A 8 8.100 3.017 0.937 1.00 0.00 N ATOM 58 CA THR A 8 8.839 2.628 2.169 1.00 0.00 C ATOM 59 C THR A 8 8.034 3.061 3.397 1.00 0.00 C ATOM 60 O THR A 8 8.427 2.830 4.523 1.00 0.00 O ATOM 61 CB THR A 8 10.209 3.313 2.183 1.00 0.00 C ATOM 62 OG1 THR A 8 10.057 4.667 2.582 1.00 0.00 O ATOM 63 CG2 THR A 8 10.823 3.257 0.783 1.00 0.00 C ATOM 0 H THR A 8 7.852 4.004 0.873 1.00 0.00 H new ATOM 0 HA THR A 8 8.979 1.547 2.187 1.00 0.00 H new ATOM 0 HB THR A 8 10.865 2.799 2.886 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.933 5.105 2.593 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.798 3.745 0.793 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.941 2.217 0.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.169 3.770 0.078 1.00 0.00 H new ATOM 71 N ASN A 9 6.906 3.687 3.189 1.00 0.00 N ATOM 72 CA ASN A 9 6.073 4.133 4.339 1.00 0.00 C ATOM 73 C ASN A 9 4.598 3.855 4.034 1.00 0.00 C ATOM 74 O ASN A 9 4.228 3.664 2.892 1.00 0.00 O ATOM 75 CB ASN A 9 6.275 5.633 4.561 1.00 0.00 C ATOM 76 CG ASN A 9 7.474 5.856 5.483 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.482 6.391 5.070 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.407 5.462 6.726 1.00 0.00 N ATOM 0 H ASN A 9 6.526 3.908 2.269 1.00 0.00 H new ATOM 0 HA ASN A 9 6.368 3.590 5.237 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.439 6.134 3.607 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.379 6.070 5.001 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.202 5.604 7.350 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.560 5.012 7.074 1.00 0.00 H new ATOM 85 N PRO A 10 3.798 3.839 5.069 1.00 0.00 N ATOM 86 CA PRO A 10 2.352 3.585 4.953 1.00 0.00 C ATOM 87 C PRO A 10 1.621 4.847 4.485 1.00 0.00 C ATOM 88 O PRO A 10 0.601 4.780 3.828 1.00 0.00 O ATOM 89 CB PRO A 10 1.938 3.220 6.381 1.00 0.00 C ATOM 90 CG PRO A 10 3.011 3.827 7.317 1.00 0.00 C ATOM 91 CD PRO A 10 4.263 4.071 6.453 1.00 0.00 C ATOM 0 HA PRO A 10 2.112 2.807 4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.950 3.619 6.613 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.882 2.138 6.505 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.657 4.759 7.758 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.235 3.149 8.141 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.644 5.084 6.581 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.071 3.390 6.721 1.00 0.00 H new ATOM 99 N LYS A 11 2.131 5.994 4.830 1.00 0.00 N ATOM 100 CA LYS A 11 1.469 7.267 4.422 1.00 0.00 C ATOM 101 C LYS A 11 1.345 7.341 2.894 1.00 0.00 C ATOM 102 O LYS A 11 0.517 8.058 2.369 1.00 0.00 O ATOM 103 CB LYS A 11 2.302 8.450 4.922 1.00 0.00 C ATOM 104 CG LYS A 11 2.207 8.534 6.447 1.00 0.00 C ATOM 105 CD LYS A 11 1.637 9.897 6.849 1.00 0.00 C ATOM 106 CE LYS A 11 2.039 10.216 8.290 1.00 0.00 C ATOM 107 NZ LYS A 11 3.026 11.334 8.294 1.00 0.00 N ATOM 0 H LYS A 11 2.982 6.108 5.380 1.00 0.00 H new ATOM 0 HA LYS A 11 0.470 7.303 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.342 8.330 4.618 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.943 9.376 4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.570 7.735 6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.192 8.395 6.892 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.009 10.671 6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.551 9.890 6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.159 10.491 8.872 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.471 9.334 8.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.300 11.552 9.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.869 11.055 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.598 12.176 7.859 1.00 0.00 H new ATOM 121 N GLN A 12 2.160 6.617 2.174 1.00 0.00 N ATOM 122 CA GLN A 12 2.079 6.667 0.682 1.00 0.00 C ATOM 123 C GLN A 12 1.096 5.605 0.177 1.00 0.00 C ATOM 124 O GLN A 12 0.285 5.857 -0.696 1.00 0.00 O ATOM 125 CB GLN A 12 3.463 6.404 0.088 1.00 0.00 C ATOM 126 CG GLN A 12 4.497 7.271 0.807 1.00 0.00 C ATOM 127 CD GLN A 12 5.726 7.450 -0.084 1.00 0.00 C ATOM 128 OE1 GLN A 12 5.705 7.099 -1.247 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.805 7.989 0.414 1.00 0.00 N ATOM 0 H GLN A 12 2.876 5.995 2.551 1.00 0.00 H new ATOM 0 HA GLN A 12 1.730 7.653 0.375 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.721 5.350 0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.462 6.629 -0.979 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.066 8.243 1.049 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.784 6.806 1.750 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.824 8.284 1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.630 8.115 -0.173 1.00 0.00 H new ATOM 138 N CYS A 13 1.162 4.420 0.717 1.00 0.00 N ATOM 139 CA CYS A 13 0.232 3.347 0.267 1.00 0.00 C ATOM 140 C CYS A 13 -1.129 3.537 0.940 1.00 0.00 C ATOM 141 O CYS A 13 -2.079 2.838 0.646 1.00 0.00 O ATOM 142 CB CYS A 13 0.804 1.981 0.647 1.00 0.00 C ATOM 143 SG CYS A 13 2.108 1.530 -0.525 1.00 0.00 S ATOM 0 H CYS A 13 1.818 4.148 1.449 1.00 0.00 H new ATOM 0 HA CYS A 13 0.113 3.400 -0.815 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.205 2.011 1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.015 1.229 0.638 1.00 0.00 H new ATOM 148 N TYR A 14 -1.236 4.484 1.833 1.00 0.00 N ATOM 149 CA TYR A 14 -2.530 4.722 2.511 1.00 0.00 C ATOM 150 C TYR A 14 -3.514 5.330 1.503 1.00 0.00 C ATOM 151 O TYR A 14 -4.588 4.799 1.295 1.00 0.00 O ATOM 152 CB TYR A 14 -2.311 5.673 3.689 1.00 0.00 C ATOM 153 CG TYR A 14 -2.243 4.880 4.973 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.666 3.606 4.975 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.748 5.422 6.162 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.594 2.871 6.164 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.675 4.687 7.353 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.098 3.411 7.352 1.00 0.00 C ATOM 159 OH TYR A 14 -2.026 2.686 8.524 1.00 0.00 O ATOM 0 H TYR A 14 -0.477 5.102 2.119 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.941 3.785 2.888 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.389 6.236 3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.123 6.398 3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.276 3.189 4.058 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.193 6.406 6.161 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.149 1.887 6.164 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.063 5.104 8.270 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.420 3.206 9.255 1.00 0.00 H new ATOM 169 N PRO A 15 -3.106 6.411 0.883 1.00 0.00 N ATOM 170 CA PRO A 15 -3.923 7.090 -0.134 1.00 0.00 C ATOM 171 C PRO A 15 -3.936 6.307 -1.452 1.00 0.00 C ATOM 172 O PRO A 15 -4.965 6.153 -2.078 1.00 0.00 O ATOM 173 CB PRO A 15 -3.249 8.455 -0.295 1.00 0.00 C ATOM 174 CG PRO A 15 -1.811 8.322 0.257 1.00 0.00 C ATOM 175 CD PRO A 15 -1.796 7.056 1.137 1.00 0.00 C ATOM 0 HA PRO A 15 -4.970 7.176 0.156 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.233 8.755 -1.343 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.800 9.223 0.248 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.090 8.238 -0.556 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.536 9.202 0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.970 6.396 0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.675 7.307 2.191 1.00 0.00 H new ATOM 183 N HIS A 16 -2.812 5.807 -1.875 1.00 0.00 N ATOM 184 CA HIS A 16 -2.777 5.032 -3.147 1.00 0.00 C ATOM 185 C HIS A 16 -3.791 3.888 -3.068 1.00 0.00 C ATOM 186 O HIS A 16 -4.552 3.654 -3.985 1.00 0.00 O ATOM 187 CB HIS A 16 -1.373 4.459 -3.359 1.00 0.00 C ATOM 188 CG HIS A 16 -1.408 3.428 -4.454 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.909 3.706 -5.715 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.014 2.113 -4.487 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.804 2.583 -6.450 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.264 1.582 -5.749 1.00 0.00 N ATOM 0 H HIS A 16 -1.916 5.900 -1.397 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.028 5.686 -3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.679 5.258 -3.620 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.009 4.010 -2.435 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.577 1.573 -3.660 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.118 2.501 -7.480 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.075 0.632 -6.070 1.00 0.00 H new ATOM 200 N CYS A 17 -3.802 3.171 -1.978 1.00 0.00 N ATOM 201 CA CYS A 17 -4.762 2.038 -1.838 1.00 0.00 C ATOM 202 C CYS A 17 -6.191 2.584 -1.730 1.00 0.00 C ATOM 203 O CYS A 17 -7.132 1.983 -2.208 1.00 0.00 O ATOM 204 CB CYS A 17 -4.428 1.236 -0.578 1.00 0.00 C ATOM 205 SG CYS A 17 -2.833 0.405 -0.792 1.00 0.00 S ATOM 0 H CYS A 17 -3.188 3.320 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.686 1.391 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.392 1.898 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.209 0.501 -0.385 1.00 0.00 H new ATOM 210 N LYS A 18 -6.357 3.713 -1.100 1.00 0.00 N ATOM 211 CA LYS A 18 -7.724 4.296 -0.953 1.00 0.00 C ATOM 212 C LYS A 18 -8.419 4.343 -2.317 1.00 0.00 C ATOM 213 O LYS A 18 -9.630 4.416 -2.400 1.00 0.00 O ATOM 214 CB LYS A 18 -7.612 5.713 -0.386 1.00 0.00 C ATOM 215 CG LYS A 18 -8.948 6.443 -0.553 1.00 0.00 C ATOM 216 CD LYS A 18 -9.174 7.373 0.639 1.00 0.00 C ATOM 217 CE LYS A 18 -10.466 6.979 1.358 1.00 0.00 C ATOM 218 NZ LYS A 18 -10.493 7.609 2.708 1.00 0.00 N ATOM 0 H LYS A 18 -5.606 4.260 -0.679 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.310 3.675 -0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.338 5.673 0.668 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.821 6.259 -0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.948 7.016 -1.480 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.762 5.722 -0.624 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.330 7.312 1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.235 8.407 0.300 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.331 7.300 0.777 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.528 5.895 1.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.371 7.342 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.675 7.282 3.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.452 8.644 2.609 1.00 0.00 H new ATOM 232 N LYS A 19 -7.673 4.309 -3.385 1.00 0.00 N ATOM 233 CA LYS A 19 -8.309 4.361 -4.734 1.00 0.00 C ATOM 234 C LYS A 19 -8.192 2.997 -5.417 1.00 0.00 C ATOM 235 O LYS A 19 -9.012 2.632 -6.236 1.00 0.00 O ATOM 236 CB LYS A 19 -7.611 5.421 -5.589 1.00 0.00 C ATOM 237 CG LYS A 19 -8.662 6.260 -6.321 1.00 0.00 C ATOM 238 CD LYS A 19 -8.322 6.323 -7.812 1.00 0.00 C ATOM 239 CE LYS A 19 -8.633 4.976 -8.465 1.00 0.00 C ATOM 240 NZ LYS A 19 -8.279 5.033 -9.911 1.00 0.00 N ATOM 0 H LYS A 19 -6.655 4.248 -3.385 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.362 4.618 -4.623 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.993 6.061 -4.960 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.946 4.943 -6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.651 5.824 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.695 7.266 -5.902 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.897 7.114 -8.294 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.268 6.569 -7.945 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.071 4.182 -7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.690 4.738 -8.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.490 4.117 -10.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.834 5.780 -10.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.265 5.242 -10.012 1.00 0.00 H new ATOM 254 N GLU A 20 -7.180 2.241 -5.093 1.00 0.00 N ATOM 255 CA GLU A 20 -7.016 0.908 -5.731 1.00 0.00 C ATOM 256 C GLU A 20 -8.058 -0.065 -5.172 1.00 0.00 C ATOM 257 O GLU A 20 -8.883 -0.587 -5.895 1.00 0.00 O ATOM 258 CB GLU A 20 -5.613 0.371 -5.441 1.00 0.00 C ATOM 259 CG GLU A 20 -4.670 0.756 -6.584 1.00 0.00 C ATOM 260 CD GLU A 20 -4.588 -0.395 -7.588 1.00 0.00 C ATOM 261 OE1 GLU A 20 -3.753 -1.264 -7.395 1.00 0.00 O ATOM 262 OE2 GLU A 20 -5.360 -0.388 -8.532 1.00 0.00 O ATOM 0 H GLU A 20 -6.460 2.490 -4.414 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.154 1.006 -6.808 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.244 0.778 -4.499 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.643 -0.713 -5.330 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.030 1.659 -7.078 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.678 0.981 -6.191 1.00 0.00 H new ATOM 269 N THR A 21 -8.025 -0.314 -3.892 1.00 0.00 N ATOM 270 CA THR A 21 -9.011 -1.255 -3.288 1.00 0.00 C ATOM 271 C THR A 21 -10.026 -0.472 -2.453 1.00 0.00 C ATOM 272 O THR A 21 -10.859 -1.044 -1.777 1.00 0.00 O ATOM 273 CB THR A 21 -8.275 -2.255 -2.393 1.00 0.00 C ATOM 274 OG1 THR A 21 -9.221 -3.000 -1.636 1.00 0.00 O ATOM 275 CG2 THR A 21 -7.339 -1.502 -1.446 1.00 0.00 C ATOM 0 H THR A 21 -7.357 0.094 -3.237 1.00 0.00 H new ATOM 0 HA THR A 21 -9.534 -1.790 -4.081 1.00 0.00 H new ATOM 0 HB THR A 21 -7.691 -2.935 -3.013 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.947 -2.409 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.815 -2.215 -0.809 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.613 -0.934 -2.028 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.921 -0.820 -0.826 1.00 0.00 H new ATOM 283 N GLY A 22 -9.968 0.831 -2.494 1.00 0.00 N ATOM 284 CA GLY A 22 -10.929 1.644 -1.707 1.00 0.00 C ATOM 285 C GLY A 22 -10.393 1.852 -0.289 1.00 0.00 C ATOM 286 O GLY A 22 -10.255 2.967 0.174 1.00 0.00 O ATOM 0 H GLY A 22 -9.294 1.366 -3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.086 2.608 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.897 1.144 -1.670 1.00 0.00 H new ATOM 290 N TYR A 23 -10.089 0.789 0.407 1.00 0.00 N ATOM 291 CA TYR A 23 -9.562 0.932 1.793 1.00 0.00 C ATOM 292 C TYR A 23 -8.160 1.554 1.741 1.00 0.00 C ATOM 293 O TYR A 23 -7.360 1.197 0.899 1.00 0.00 O ATOM 294 CB TYR A 23 -9.486 -0.445 2.457 1.00 0.00 C ATOM 295 CG TYR A 23 -10.870 -0.888 2.866 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.704 -0.016 3.578 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.323 -2.171 2.533 1.00 0.00 C ATOM 298 CE1 TYR A 23 -12.987 -0.427 3.957 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.607 -2.582 2.912 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.439 -1.709 3.625 1.00 0.00 C ATOM 301 OH TYR A 23 -14.706 -2.114 3.997 1.00 0.00 O ATOM 0 H TYR A 23 -10.183 -0.171 0.075 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.226 1.575 2.371 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.051 -1.169 1.768 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.834 -0.404 3.329 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.357 0.974 3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.681 -2.844 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.629 0.246 4.506 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.956 -3.571 2.655 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.861 -3.031 3.687 1.00 0.00 H new ATOM 311 N PRO A 24 -7.904 2.472 2.641 1.00 0.00 N ATOM 312 CA PRO A 24 -6.606 3.167 2.719 1.00 0.00 C ATOM 313 C PRO A 24 -5.564 2.282 3.407 1.00 0.00 C ATOM 314 O PRO A 24 -4.400 2.294 3.060 1.00 0.00 O ATOM 315 CB PRO A 24 -6.912 4.403 3.568 1.00 0.00 C ATOM 316 CG PRO A 24 -8.179 4.065 4.390 1.00 0.00 C ATOM 317 CD PRO A 24 -8.880 2.903 3.663 1.00 0.00 C ATOM 0 HA PRO A 24 -6.195 3.416 1.741 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.075 4.640 4.225 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.080 5.276 2.937 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.915 3.781 5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.837 4.931 4.460 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.122 2.092 4.350 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.817 3.225 3.208 1.00 0.00 H new ATOM 325 N ASN A 25 -5.972 1.519 4.385 1.00 0.00 N ATOM 326 CA ASN A 25 -5.006 0.638 5.102 1.00 0.00 C ATOM 327 C ASN A 25 -4.072 -0.032 4.091 1.00 0.00 C ATOM 328 O ASN A 25 -4.496 -0.503 3.054 1.00 0.00 O ATOM 329 CB ASN A 25 -5.770 -0.434 5.882 1.00 0.00 C ATOM 330 CG ASN A 25 -7.061 -0.790 5.141 1.00 0.00 C ATOM 331 OD1 ASN A 25 -7.022 -1.382 4.081 1.00 0.00 O ATOM 332 ND2 ASN A 25 -8.210 -0.450 5.657 1.00 0.00 N ATOM 0 H ASN A 25 -6.934 1.468 4.719 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.417 1.239 5.795 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.150 -1.323 6.000 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.002 -0.072 6.884 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.076 -0.681 5.170 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.242 0.047 6.547 1.00 0.00 H new ATOM 339 N ALA A 26 -2.801 -0.076 4.386 1.00 0.00 N ATOM 340 CA ALA A 26 -1.835 -0.713 3.447 1.00 0.00 C ATOM 341 C ALA A 26 -0.411 -0.509 3.969 1.00 0.00 C ATOM 342 O ALA A 26 -0.161 0.347 4.795 1.00 0.00 O ATOM 343 CB ALA A 26 -1.967 -0.069 2.064 1.00 0.00 C ATOM 0 H ALA A 26 -2.390 0.303 5.239 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.048 -1.779 3.373 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.261 -0.535 1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.982 -0.210 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.753 0.997 2.137 1.00 0.00 H new ATOM 349 N LYS A 27 0.525 -1.289 3.498 1.00 0.00 N ATOM 350 CA LYS A 27 1.930 -1.133 3.976 1.00 0.00 C ATOM 351 C LYS A 27 2.903 -1.447 2.836 1.00 0.00 C ATOM 352 O LYS A 27 2.507 -1.708 1.719 1.00 0.00 O ATOM 353 CB LYS A 27 2.187 -2.099 5.137 1.00 0.00 C ATOM 354 CG LYS A 27 1.675 -1.487 6.442 1.00 0.00 C ATOM 355 CD LYS A 27 0.993 -2.569 7.280 1.00 0.00 C ATOM 356 CE LYS A 27 2.025 -3.237 8.191 1.00 0.00 C ATOM 357 NZ LYS A 27 2.312 -2.347 9.351 1.00 0.00 N ATOM 0 H LYS A 27 0.379 -2.024 2.806 1.00 0.00 H new ATOM 0 HA LYS A 27 2.081 -0.107 4.311 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.687 -3.049 4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.253 -2.310 5.217 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.502 -1.048 6.999 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.973 -0.682 6.227 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.194 -2.131 7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.533 -3.312 6.629 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.649 -4.199 8.541 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.942 -3.436 7.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.317 -2.423 9.607 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.093 -1.363 9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.726 -2.633 10.161 1.00 0.00 H new ATOM 371 N CYS A 28 4.177 -1.428 3.118 1.00 0.00 N ATOM 372 CA CYS A 28 5.187 -1.731 2.063 1.00 0.00 C ATOM 373 C CYS A 28 6.172 -2.772 2.602 1.00 0.00 C ATOM 374 O CYS A 28 6.738 -2.609 3.664 1.00 0.00 O ATOM 375 CB CYS A 28 5.951 -0.454 1.700 1.00 0.00 C ATOM 376 SG CYS A 28 5.291 0.240 0.162 1.00 0.00 S ATOM 0 H CYS A 28 4.564 -1.215 4.037 1.00 0.00 H new ATOM 0 HA CYS A 28 4.685 -2.116 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.863 0.275 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.012 -0.675 1.584 1.00 0.00 H new ATOM 381 N MET A 29 6.381 -3.842 1.884 1.00 0.00 N ATOM 382 CA MET A 29 7.329 -4.885 2.368 1.00 0.00 C ATOM 383 C MET A 29 8.333 -5.218 1.264 1.00 0.00 C ATOM 384 O MET A 29 7.968 -5.442 0.129 1.00 0.00 O ATOM 385 CB MET A 29 6.550 -6.145 2.748 1.00 0.00 C ATOM 386 CG MET A 29 6.082 -6.040 4.201 1.00 0.00 C ATOM 387 SD MET A 29 6.402 -7.605 5.054 1.00 0.00 S ATOM 388 CE MET A 29 4.864 -8.437 4.587 1.00 0.00 C ATOM 0 H MET A 29 5.938 -4.038 0.986 1.00 0.00 H new ATOM 0 HA MET A 29 7.864 -4.511 3.241 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.692 -6.268 2.087 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.179 -7.026 2.621 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.604 -5.226 4.704 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.018 -5.806 4.235 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.848 -9.440 5.015 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.014 -7.868 4.964 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.802 -8.505 3.501 1.00 0.00 H new ATOM 398 N ASN A 30 9.598 -5.255 1.593 1.00 0.00 N ATOM 399 CA ASN A 30 10.637 -5.572 0.568 1.00 0.00 C ATOM 400 C ASN A 30 10.299 -4.868 -0.749 1.00 0.00 C ATOM 401 O ASN A 30 10.334 -5.458 -1.809 1.00 0.00 O ATOM 402 CB ASN A 30 10.710 -7.088 0.336 1.00 0.00 C ATOM 403 CG ASN A 30 9.397 -7.755 0.759 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.041 -7.740 1.920 1.00 0.00 O ATOM 405 ND2 ASN A 30 8.659 -8.343 -0.142 1.00 0.00 N ATOM 0 H ASN A 30 9.958 -5.079 2.531 1.00 0.00 H new ATOM 0 HA ASN A 30 11.604 -5.221 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.907 -7.293 -0.716 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.539 -7.510 0.904 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.783 -8.790 0.129 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.958 -8.356 -1.117 1.00 0.00 H new ATOM 412 N ARG A 31 9.976 -3.605 -0.687 1.00 0.00 N ATOM 413 CA ARG A 31 9.641 -2.854 -1.931 1.00 0.00 C ATOM 414 C ARG A 31 8.421 -3.484 -2.609 1.00 0.00 C ATOM 415 O ARG A 31 8.383 -3.653 -3.812 1.00 0.00 O ATOM 416 CB ARG A 31 10.834 -2.893 -2.886 1.00 0.00 C ATOM 417 CG ARG A 31 11.268 -1.463 -3.216 1.00 0.00 C ATOM 418 CD ARG A 31 11.975 -0.848 -2.007 1.00 0.00 C ATOM 419 NE ARG A 31 13.394 -0.557 -2.355 1.00 0.00 N ATOM 420 CZ ARG A 31 13.704 0.552 -2.969 1.00 0.00 C ATOM 421 NH1 ARG A 31 12.764 1.351 -3.396 1.00 0.00 N ATOM 422 NH2 ARG A 31 14.957 0.863 -3.158 1.00 0.00 N ATOM 0 H ARG A 31 9.929 -3.059 0.173 1.00 0.00 H new ATOM 0 HA ARG A 31 9.412 -1.820 -1.674 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.660 -3.440 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.565 -3.423 -3.800 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.935 -1.465 -4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.400 -0.862 -3.486 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.469 0.068 -1.704 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.930 -1.532 -1.160 1.00 0.00 H new ATOM 0 HE ARG A 31 14.125 -1.226 -2.113 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.784 1.109 -3.250 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.010 2.217 -3.876 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.693 0.240 -2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.201 1.730 -3.638 1.00 0.00 H new ATOM 436 N LYS A 32 7.418 -3.821 -1.847 1.00 0.00 N ATOM 437 CA LYS A 32 6.194 -4.428 -2.443 1.00 0.00 C ATOM 438 C LYS A 32 4.965 -3.878 -1.718 1.00 0.00 C ATOM 439 O LYS A 32 4.510 -4.432 -0.736 1.00 0.00 O ATOM 440 CB LYS A 32 6.244 -5.950 -2.291 1.00 0.00 C ATOM 441 CG LYS A 32 6.608 -6.585 -3.635 1.00 0.00 C ATOM 442 CD LYS A 32 5.344 -7.130 -4.305 1.00 0.00 C ATOM 443 CE LYS A 32 5.572 -8.585 -4.720 1.00 0.00 C ATOM 444 NZ LYS A 32 4.503 -9.003 -5.670 1.00 0.00 N ATOM 0 H LYS A 32 7.393 -3.702 -0.834 1.00 0.00 H new ATOM 0 HA LYS A 32 6.139 -4.180 -3.503 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.979 -6.227 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.279 -6.324 -1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.084 -5.847 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.328 -7.389 -3.485 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.499 -7.065 -3.619 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.094 -6.527 -5.178 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.551 -8.692 -5.187 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.566 -9.230 -3.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.657 -9.992 -5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.575 -8.915 -5.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.530 -8.394 -6.513 1.00 0.00 H new ATOM 458 N CYS A 33 4.429 -2.786 -2.190 1.00 0.00 N ATOM 459 CA CYS A 33 3.236 -2.189 -1.527 1.00 0.00 C ATOM 460 C CYS A 33 2.048 -3.147 -1.636 1.00 0.00 C ATOM 461 O CYS A 33 1.720 -3.630 -2.700 1.00 0.00 O ATOM 462 CB CYS A 33 2.884 -0.864 -2.205 1.00 0.00 C ATOM 463 SG CYS A 33 1.422 -0.151 -1.411 1.00 0.00 S ATOM 0 H CYS A 33 4.767 -2.280 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 33 3.462 -2.013 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.723 -0.172 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.693 -1.025 -3.266 1.00 0.00 H new ATOM 468 N LYS A 34 1.398 -3.419 -0.537 1.00 0.00 N ATOM 469 CA LYS A 34 0.228 -4.338 -0.568 1.00 0.00 C ATOM 470 C LYS A 34 -0.952 -3.671 0.141 1.00 0.00 C ATOM 471 O LYS A 34 -0.863 -3.294 1.294 1.00 0.00 O ATOM 472 CB LYS A 34 0.583 -5.640 0.155 1.00 0.00 C ATOM 473 CG LYS A 34 0.410 -6.823 -0.800 1.00 0.00 C ATOM 474 CD LYS A 34 -0.031 -8.057 -0.009 1.00 0.00 C ATOM 475 CE LYS A 34 0.874 -8.234 1.211 1.00 0.00 C ATOM 476 NZ LYS A 34 0.089 -7.983 2.453 1.00 0.00 N ATOM 0 H LYS A 34 1.629 -3.043 0.383 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.039 -4.558 -1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.611 -5.599 0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.056 -5.768 1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.331 -6.583 -1.563 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.347 -7.026 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.068 -7.947 0.308 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.017 -8.943 -0.642 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.288 -9.242 1.227 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.717 -7.545 1.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.677 -7.466 3.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.753 -7.417 2.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.206 -8.890 2.867 1.00 0.00 H new ATOM 490 N CYS A 35 -2.057 -3.522 -0.537 1.00 0.00 N ATOM 491 CA CYS A 35 -3.241 -2.881 0.100 1.00 0.00 C ATOM 492 C CYS A 35 -4.005 -3.927 0.911 1.00 0.00 C ATOM 493 O CYS A 35 -3.880 -5.114 0.685 1.00 0.00 O ATOM 494 CB CYS A 35 -4.160 -2.309 -0.983 1.00 0.00 C ATOM 495 SG CYS A 35 -3.235 -1.148 -2.018 1.00 0.00 S ATOM 0 H CYS A 35 -2.191 -3.817 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.910 -2.076 0.756 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.562 -3.116 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.009 -1.804 -0.523 1.00 0.00 H new ATOM 500 N PHE A 36 -4.799 -3.500 1.854 1.00 0.00 N ATOM 501 CA PHE A 36 -5.570 -4.476 2.673 1.00 0.00 C ATOM 502 C PHE A 36 -7.038 -4.452 2.241 1.00 0.00 C ATOM 503 O PHE A 36 -7.928 -4.240 3.041 1.00 0.00 O ATOM 504 CB PHE A 36 -5.466 -4.098 4.151 1.00 0.00 C ATOM 505 CG PHE A 36 -4.269 -4.789 4.762 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.081 -6.163 4.570 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.349 -4.055 5.521 1.00 0.00 C ATOM 508 CE1 PHE A 36 -2.973 -6.803 5.136 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.240 -4.696 6.087 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.052 -6.071 5.895 1.00 0.00 C ATOM 0 H PHE A 36 -4.947 -2.519 2.092 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.163 -5.477 2.527 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.369 -3.017 4.256 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.375 -4.389 4.677 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.791 -6.729 3.985 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.495 -2.995 5.670 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.828 -7.863 4.987 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.530 -4.130 6.672 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.197 -6.566 6.332 1.00 0.00 H new ATOM 520 N GLY A 37 -7.298 -4.666 0.980 1.00 0.00 N ATOM 521 CA GLY A 37 -8.708 -4.655 0.496 1.00 0.00 C ATOM 522 C GLY A 37 -9.590 -5.442 1.465 1.00 0.00 C ATOM 523 O GLY A 37 -10.757 -5.149 1.636 1.00 0.00 O ATOM 0 H GLY A 37 -6.595 -4.848 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.067 -3.629 0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.764 -5.093 -0.500 1.00 0.00 H new ATOM 527 N ARG A 38 -9.042 -6.441 2.102 1.00 0.00 N ATOM 528 CA ARG A 38 -9.848 -7.249 3.061 1.00 0.00 C ATOM 529 C ARG A 38 -9.067 -8.506 3.447 1.00 0.00 C ATOM 530 O ARG A 38 -8.811 -9.313 2.568 1.00 0.00 O ATOM 531 CB ARG A 38 -11.175 -7.653 2.409 1.00 0.00 C ATOM 532 CG ARG A 38 -10.926 -8.121 0.973 1.00 0.00 C ATOM 533 CD ARG A 38 -10.982 -9.648 0.914 1.00 0.00 C ATOM 534 NE ARG A 38 -12.307 -10.076 0.386 1.00 0.00 N ATOM 535 CZ ARG A 38 -13.053 -10.893 1.078 1.00 0.00 C ATOM 536 NH1 ARG A 38 -13.456 -10.554 2.273 1.00 0.00 N ATOM 537 NH2 ARG A 38 -13.393 -12.047 0.576 1.00 0.00 N ATOM 538 OXT ARG A 38 -8.740 -8.641 4.614 1.00 0.00 O ATOM 0 H ARG A 38 -8.070 -6.733 2.000 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.051 -6.655 3.953 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.646 -8.450 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.864 -6.808 2.412 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.674 -7.694 0.306 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.954 -7.769 0.629 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.184 -10.027 0.275 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.822 -10.067 1.907 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.632 -9.730 -0.517 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.188 -9.651 2.665 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.039 -11.192 2.815 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.076 -12.311 -0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.976 -12.686 1.116 1.00 0.00 H new TER 552 ARG A 38