USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 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 Set 1.1: A 8 THR OG1 : rot 180:sc= 0.00573 USER MOD Set 1.2: A 9 ASN : amide:sc= -1.76 K(o=-1.8,f=-4.1!) USER MOD Set 1.3: A 12 GLN : amide:sc= 0 X(o=-1.8,f=-2.2) USER MOD Single : A 4 THR OG1 : rot 26:sc= 0.891 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0489 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -5.96! C(o=-6!,f=-8.3!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= -0.0341 (180deg=-0.378) USER MOD Single : A 21 THR OG1 : rot -151:sc= -1.82! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -3.35 K(o=-3.3,f=-4.2!) 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= -4.32! C(o=-4.3!,f=-11!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 4.686 -2.321 -10.299 1.00 0.00 N ATOM 2 CA THR A 4 4.509 -2.055 -8.843 1.00 0.00 C ATOM 3 C THR A 4 5.086 -0.680 -8.503 1.00 0.00 C ATOM 4 O THR A 4 5.617 0.008 -9.353 1.00 0.00 O ATOM 5 CB THR A 4 5.240 -3.129 -8.032 1.00 0.00 C ATOM 6 OG1 THR A 4 5.530 -4.237 -8.872 1.00 0.00 O ATOM 7 CG2 THR A 4 4.359 -3.583 -6.869 1.00 0.00 C ATOM 0 HA THR A 4 3.447 -2.076 -8.598 1.00 0.00 H new ATOM 0 HB THR A 4 6.170 -2.718 -7.638 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.584 -3.936 -9.803 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.881 -4.347 -6.294 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.139 -2.731 -6.225 1.00 0.00 H new ATOM 0 HG23 THR A 4 3.427 -3.995 -7.257 1.00 0.00 H new ATOM 17 N ILE A 5 4.987 -0.274 -7.268 1.00 0.00 N ATOM 18 CA ILE A 5 5.533 1.057 -6.875 1.00 0.00 C ATOM 19 C ILE A 5 6.612 0.867 -5.808 1.00 0.00 C ATOM 20 O ILE A 5 6.627 -0.116 -5.094 1.00 0.00 O ATOM 21 CB ILE A 5 4.416 1.934 -6.301 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.064 1.503 -6.878 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.677 3.397 -6.665 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.939 2.223 -6.129 1.00 0.00 C ATOM 0 H ILE A 5 4.552 -0.805 -6.514 1.00 0.00 H new ATOM 0 HA ILE A 5 5.957 1.540 -7.755 1.00 0.00 H new ATOM 0 HB ILE A 5 4.397 1.822 -5.217 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.018 1.740 -7.941 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.944 0.423 -6.786 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.882 4.021 -6.257 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.634 3.710 -6.249 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.701 3.503 -7.750 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.976 1.918 -6.538 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.982 1.964 -5.071 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.057 3.301 -6.244 1.00 0.00 H new ATOM 36 N SER A 6 7.506 1.806 -5.688 1.00 0.00 N ATOM 37 CA SER A 6 8.574 1.685 -4.656 1.00 0.00 C ATOM 38 C SER A 6 8.114 2.411 -3.393 1.00 0.00 C ATOM 39 O SER A 6 8.508 3.530 -3.130 1.00 0.00 O ATOM 40 CB SER A 6 9.865 2.323 -5.174 1.00 0.00 C ATOM 41 OG SER A 6 9.543 3.441 -5.991 1.00 0.00 O ATOM 0 H SER A 6 7.545 2.651 -6.258 1.00 0.00 H new ATOM 0 HA SER A 6 8.762 0.634 -4.435 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.490 2.637 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.440 1.594 -5.745 1.00 0.00 H new ATOM 0 HG SER A 6 10.368 3.852 -6.323 1.00 0.00 H new ATOM 47 N CYS A 7 7.270 1.790 -2.616 1.00 0.00 N ATOM 48 CA CYS A 7 6.773 2.454 -1.381 1.00 0.00 C ATOM 49 C CYS A 7 7.589 2.002 -0.169 1.00 0.00 C ATOM 50 O CYS A 7 7.704 0.826 0.117 1.00 0.00 O ATOM 51 CB CYS A 7 5.300 2.095 -1.165 1.00 0.00 C ATOM 52 SG CYS A 7 5.156 0.341 -0.735 1.00 0.00 S ATOM 0 H CYS A 7 6.904 0.853 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 7 6.877 3.533 -1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.879 2.710 -0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.728 2.306 -2.068 1.00 0.00 H new ATOM 57 N THR A 8 8.139 2.935 0.557 1.00 0.00 N ATOM 58 CA THR A 8 8.927 2.575 1.766 1.00 0.00 C ATOM 59 C THR A 8 8.108 2.937 3.007 1.00 0.00 C ATOM 60 O THR A 8 8.513 2.692 4.126 1.00 0.00 O ATOM 61 CB THR A 8 10.243 3.356 1.774 1.00 0.00 C ATOM 62 OG1 THR A 8 9.964 4.745 1.870 1.00 0.00 O ATOM 63 CG2 THR A 8 11.014 3.074 0.484 1.00 0.00 C ATOM 0 H THR A 8 8.076 3.934 0.363 1.00 0.00 H new ATOM 0 HA THR A 8 9.148 1.508 1.762 1.00 0.00 H new ATOM 0 HB THR A 8 10.846 3.046 2.627 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.805 5.248 1.877 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.951 3.631 0.491 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.226 2.007 0.413 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.415 3.383 -0.373 1.00 0.00 H new ATOM 71 N ASN A 9 6.954 3.521 2.810 1.00 0.00 N ATOM 72 CA ASN A 9 6.096 3.905 3.964 1.00 0.00 C ATOM 73 C ASN A 9 4.627 3.692 3.584 1.00 0.00 C ATOM 74 O ASN A 9 4.297 3.614 2.417 1.00 0.00 O ATOM 75 CB ASN A 9 6.333 5.380 4.299 1.00 0.00 C ATOM 76 CG ASN A 9 6.106 6.230 3.048 1.00 0.00 C ATOM 77 OD1 ASN A 9 5.145 6.970 2.967 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.955 6.155 2.061 1.00 0.00 N ATOM 0 H ASN A 9 6.570 3.748 1.893 1.00 0.00 H new ATOM 0 HA ASN A 9 6.342 3.294 4.832 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.658 5.696 5.094 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.349 5.521 4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.812 6.717 1.222 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.762 5.534 2.128 1.00 0.00 H new ATOM 85 N PRO A 10 3.788 3.602 4.581 1.00 0.00 N ATOM 86 CA PRO A 10 2.342 3.393 4.387 1.00 0.00 C ATOM 87 C PRO A 10 1.653 4.692 3.958 1.00 0.00 C ATOM 88 O PRO A 10 0.639 4.676 3.289 1.00 0.00 O ATOM 89 CB PRO A 10 1.855 2.954 5.768 1.00 0.00 C ATOM 90 CG PRO A 10 2.902 3.463 6.787 1.00 0.00 C ATOM 91 CD PRO A 10 4.202 3.700 5.997 1.00 0.00 C ATOM 0 HA PRO A 10 2.122 2.666 3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.871 3.371 5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.760 1.869 5.819 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.564 4.383 7.263 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.058 2.732 7.581 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.631 4.677 6.220 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.959 2.956 6.243 1.00 0.00 H new ATOM 99 N LYS A 11 2.190 5.814 4.343 1.00 0.00 N ATOM 100 CA LYS A 11 1.564 7.116 3.965 1.00 0.00 C ATOM 101 C LYS A 11 1.325 7.155 2.453 1.00 0.00 C ATOM 102 O LYS A 11 0.317 7.648 1.990 1.00 0.00 O ATOM 103 CB LYS A 11 2.492 8.266 4.360 1.00 0.00 C ATOM 104 CG LYS A 11 2.069 8.820 5.721 1.00 0.00 C ATOM 105 CD LYS A 11 2.338 10.326 5.770 1.00 0.00 C ATOM 106 CE LYS A 11 1.159 11.077 5.148 1.00 0.00 C ATOM 107 NZ LYS A 11 1.647 11.921 4.021 1.00 0.00 N ATOM 0 H LYS A 11 3.038 5.889 4.905 1.00 0.00 H new ATOM 0 HA LYS A 11 0.612 7.220 4.486 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.524 7.916 4.403 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.453 9.053 3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.010 8.624 5.891 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.618 8.316 6.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.483 10.647 6.802 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.256 10.560 5.231 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.412 10.369 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.674 11.700 5.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.846 12.432 3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.345 12.605 4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.091 11.316 3.301 1.00 0.00 H new ATOM 121 N GLN A 12 2.243 6.644 1.682 1.00 0.00 N ATOM 122 CA GLN A 12 2.064 6.657 0.201 1.00 0.00 C ATOM 123 C GLN A 12 1.044 5.589 -0.197 1.00 0.00 C ATOM 124 O GLN A 12 0.229 5.784 -1.084 1.00 0.00 O ATOM 125 CB GLN A 12 3.400 6.357 -0.478 1.00 0.00 C ATOM 126 CG GLN A 12 3.901 7.610 -1.200 1.00 0.00 C ATOM 127 CD GLN A 12 5.422 7.699 -1.066 1.00 0.00 C ATOM 128 OE1 GLN A 12 5.929 8.406 -0.220 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.177 7.004 -1.873 1.00 0.00 N ATOM 0 H GLN A 12 3.109 6.218 2.011 1.00 0.00 H new ATOM 0 HA GLN A 12 1.708 7.639 -0.112 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.132 6.035 0.263 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.283 5.538 -1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.619 7.574 -2.252 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.435 8.499 -0.775 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.751 6.410 -2.584 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.192 7.055 -1.792 1.00 0.00 H new ATOM 138 N CYS A 13 1.081 4.460 0.452 1.00 0.00 N ATOM 139 CA CYS A 13 0.117 3.381 0.115 1.00 0.00 C ATOM 140 C CYS A 13 -1.225 3.678 0.785 1.00 0.00 C ATOM 141 O CYS A 13 -2.186 2.960 0.608 1.00 0.00 O ATOM 142 CB CYS A 13 0.657 2.039 0.612 1.00 0.00 C ATOM 143 SG CYS A 13 1.994 1.492 -0.480 1.00 0.00 S ATOM 0 H CYS A 13 1.737 4.239 1.201 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.019 3.334 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.023 2.137 1.634 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.141 1.297 0.629 1.00 0.00 H new ATOM 148 N TYR A 14 -1.304 4.738 1.544 1.00 0.00 N ATOM 149 CA TYR A 14 -2.583 5.081 2.207 1.00 0.00 C ATOM 150 C TYR A 14 -3.568 5.597 1.152 1.00 0.00 C ATOM 151 O TYR A 14 -4.653 5.065 1.011 1.00 0.00 O ATOM 152 CB TYR A 14 -2.330 6.148 3.272 1.00 0.00 C ATOM 153 CG TYR A 14 -2.289 5.500 4.634 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.763 4.211 4.780 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.775 6.188 5.752 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.723 3.609 6.043 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.735 5.587 7.015 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.209 4.297 7.161 1.00 0.00 C ATOM 159 OH TYR A 14 -2.170 3.705 8.408 1.00 0.00 O ATOM 0 H TYR A 14 -0.533 5.379 1.730 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.007 4.200 2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.389 6.660 3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.116 6.902 3.240 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.388 3.681 3.917 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.181 7.183 5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.317 2.614 6.155 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.110 6.118 7.878 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.545 4.319 9.073 1.00 0.00 H new ATOM 169 N PRO A 15 -3.152 6.601 0.421 1.00 0.00 N ATOM 170 CA PRO A 15 -3.970 7.184 -0.653 1.00 0.00 C ATOM 171 C PRO A 15 -3.996 6.273 -1.884 1.00 0.00 C ATOM 172 O PRO A 15 -5.027 6.070 -2.493 1.00 0.00 O ATOM 173 CB PRO A 15 -3.283 8.518 -0.952 1.00 0.00 C ATOM 174 CG PRO A 15 -1.840 8.425 -0.401 1.00 0.00 C ATOM 175 CD PRO A 15 -1.830 7.248 0.595 1.00 0.00 C ATOM 0 HA PRO A 15 -5.015 7.310 -0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.273 8.714 -2.024 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.821 9.341 -0.483 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.126 8.257 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.552 9.353 0.092 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.017 6.554 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.690 7.596 1.619 1.00 0.00 H new ATOM 183 N HIS A 16 -2.876 5.722 -2.256 1.00 0.00 N ATOM 184 CA HIS A 16 -2.847 4.825 -3.445 1.00 0.00 C ATOM 185 C HIS A 16 -3.780 3.633 -3.211 1.00 0.00 C ATOM 186 O HIS A 16 -4.436 3.161 -4.118 1.00 0.00 O ATOM 187 CB HIS A 16 -1.422 4.318 -3.667 1.00 0.00 C ATOM 188 CG HIS A 16 -1.428 3.250 -4.725 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.195 3.350 -5.875 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.763 2.052 -4.821 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.977 2.241 -6.606 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.112 1.417 -6.010 1.00 0.00 N ATOM 0 H HIS A 16 -1.979 5.853 -1.789 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.178 5.379 -4.324 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.775 5.141 -3.970 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.017 3.920 -2.736 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.074 1.662 -4.086 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.445 2.042 -7.559 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.778 0.516 -6.352 1.00 0.00 H new ATOM 200 N CYS A 17 -3.842 3.142 -2.002 1.00 0.00 N ATOM 201 CA CYS A 17 -4.733 1.980 -1.717 1.00 0.00 C ATOM 202 C CYS A 17 -6.178 2.462 -1.598 1.00 0.00 C ATOM 203 O CYS A 17 -7.109 1.741 -1.897 1.00 0.00 O ATOM 204 CB CYS A 17 -4.311 1.316 -0.406 1.00 0.00 C ATOM 205 SG CYS A 17 -2.897 0.232 -0.715 1.00 0.00 S ATOM 0 H CYS A 17 -3.316 3.494 -1.202 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.654 1.259 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.048 2.075 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.140 0.742 0.008 1.00 0.00 H new ATOM 210 N LYS A 18 -6.376 3.676 -1.165 1.00 0.00 N ATOM 211 CA LYS A 18 -7.762 4.197 -1.033 1.00 0.00 C ATOM 212 C LYS A 18 -8.505 3.987 -2.355 1.00 0.00 C ATOM 213 O LYS A 18 -9.720 3.969 -2.400 1.00 0.00 O ATOM 214 CB LYS A 18 -7.717 5.690 -0.697 1.00 0.00 C ATOM 215 CG LYS A 18 -9.132 6.186 -0.389 1.00 0.00 C ATOM 216 CD LYS A 18 -9.117 7.707 -0.221 1.00 0.00 C ATOM 217 CE LYS A 18 -9.198 8.057 1.266 1.00 0.00 C ATOM 218 NZ LYS A 18 -7.960 8.780 1.674 1.00 0.00 N ATOM 0 H LYS A 18 -5.638 4.328 -0.898 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.281 3.666 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.065 5.861 0.160 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.298 6.250 -1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.810 5.906 -1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.504 5.713 0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.207 8.122 -0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.956 8.151 -0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.074 8.677 1.458 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.314 7.149 1.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.014 9.018 2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.132 8.173 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.869 9.653 1.117 1.00 0.00 H new ATOM 232 N LYS A 19 -7.783 3.823 -3.430 1.00 0.00 N ATOM 233 CA LYS A 19 -8.443 3.610 -4.748 1.00 0.00 C ATOM 234 C LYS A 19 -8.368 2.127 -5.121 1.00 0.00 C ATOM 235 O LYS A 19 -9.166 1.630 -5.892 1.00 0.00 O ATOM 236 CB LYS A 19 -7.727 4.442 -5.814 1.00 0.00 C ATOM 237 CG LYS A 19 -8.375 4.197 -7.177 1.00 0.00 C ATOM 238 CD LYS A 19 -9.708 4.945 -7.252 1.00 0.00 C ATOM 239 CE LYS A 19 -10.211 4.949 -8.696 1.00 0.00 C ATOM 240 NZ LYS A 19 -9.374 5.875 -9.512 1.00 0.00 N ATOM 0 H LYS A 19 -6.763 3.827 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.487 3.917 -4.688 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.780 5.501 -5.560 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.671 4.175 -5.849 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.711 4.535 -7.973 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.536 3.130 -7.328 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.442 4.468 -6.602 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.584 5.968 -6.896 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.167 3.942 -9.110 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.255 5.262 -8.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.898 6.157 -10.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.145 6.721 -8.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.494 5.394 -9.789 1.00 0.00 H new ATOM 254 N GLU A 20 -7.412 1.417 -4.585 1.00 0.00 N ATOM 255 CA GLU A 20 -7.284 -0.030 -4.912 1.00 0.00 C ATOM 256 C GLU A 20 -8.376 -0.822 -4.190 1.00 0.00 C ATOM 257 O GLU A 20 -9.221 -1.438 -4.810 1.00 0.00 O ATOM 258 CB GLU A 20 -5.909 -0.533 -4.469 1.00 0.00 C ATOM 259 CG GLU A 20 -4.819 0.214 -5.241 1.00 0.00 C ATOM 260 CD GLU A 20 -3.727 -0.768 -5.666 1.00 0.00 C ATOM 261 OE1 GLU A 20 -4.053 -1.734 -6.334 1.00 0.00 O ATOM 262 OE2 GLU A 20 -2.580 -0.536 -5.316 1.00 0.00 O ATOM 0 H GLU A 20 -6.714 1.778 -3.934 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.393 -0.167 -5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.781 -0.379 -3.398 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.827 -1.605 -4.649 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.248 0.699 -6.118 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.393 1.001 -4.619 1.00 0.00 H new ATOM 269 N THR A 21 -8.369 -0.815 -2.884 1.00 0.00 N ATOM 270 CA THR A 21 -9.409 -1.571 -2.127 1.00 0.00 C ATOM 271 C THR A 21 -10.373 -0.585 -1.464 1.00 0.00 C ATOM 272 O THR A 21 -11.240 -0.968 -0.704 1.00 0.00 O ATOM 273 CB THR A 21 -8.749 -2.434 -1.045 1.00 0.00 C ATOM 274 OG1 THR A 21 -8.772 -1.734 0.191 1.00 0.00 O ATOM 275 CG2 THR A 21 -7.299 -2.743 -1.428 1.00 0.00 C ATOM 0 H THR A 21 -7.689 -0.319 -2.309 1.00 0.00 H new ATOM 0 HA THR A 21 -9.953 -2.215 -2.818 1.00 0.00 H new ATOM 0 HB THR A 21 -9.298 -3.371 -0.951 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.008 -2.012 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.841 -3.356 -0.652 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.280 -3.282 -2.375 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.743 -1.811 -1.529 1.00 0.00 H new ATOM 283 N GLY A 22 -10.229 0.680 -1.743 1.00 0.00 N ATOM 284 CA GLY A 22 -11.132 1.684 -1.128 1.00 0.00 C ATOM 285 C GLY A 22 -10.572 2.104 0.231 1.00 0.00 C ATOM 286 O GLY A 22 -10.556 3.269 0.574 1.00 0.00 O ATOM 0 H GLY A 22 -9.522 1.060 -2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.226 2.553 -1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.132 1.266 -1.009 1.00 0.00 H new ATOM 290 N TYR A 23 -10.107 1.164 1.009 1.00 0.00 N ATOM 291 CA TYR A 23 -9.544 1.515 2.343 1.00 0.00 C ATOM 292 C TYR A 23 -8.113 2.035 2.165 1.00 0.00 C ATOM 293 O TYR A 23 -7.372 1.526 1.348 1.00 0.00 O ATOM 294 CB TYR A 23 -9.519 0.272 3.235 1.00 0.00 C ATOM 295 CG TYR A 23 -10.917 -0.054 3.704 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.784 0.972 4.105 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.346 -1.385 3.745 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.077 0.665 4.543 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.639 -1.693 4.184 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.505 -0.668 4.582 1.00 0.00 C ATOM 301 OH TYR A 23 -14.781 -0.971 5.015 1.00 0.00 O ATOM 0 H TYR A 23 -10.093 0.170 0.779 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.163 2.282 2.807 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.105 -0.573 2.685 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.869 0.443 4.093 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.454 2.000 4.076 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.678 -2.176 3.437 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.745 1.456 4.851 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.968 -2.721 4.216 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.917 -1.941 4.979 1.00 0.00 H new ATOM 311 N PRO A 24 -7.764 3.028 2.942 1.00 0.00 N ATOM 312 CA PRO A 24 -6.422 3.632 2.896 1.00 0.00 C ATOM 313 C PRO A 24 -5.419 2.743 3.637 1.00 0.00 C ATOM 314 O PRO A 24 -4.263 2.656 3.271 1.00 0.00 O ATOM 315 CB PRO A 24 -6.606 4.971 3.616 1.00 0.00 C ATOM 316 CG PRO A 24 -7.857 4.814 4.514 1.00 0.00 C ATOM 317 CD PRO A 24 -8.670 3.642 3.935 1.00 0.00 C ATOM 0 HA PRO A 24 -6.035 3.752 1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.727 5.215 4.213 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.741 5.782 2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.570 4.614 5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.448 5.730 4.519 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.951 2.930 4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.593 3.989 3.471 1.00 0.00 H new ATOM 325 N ASN A 25 -5.853 2.077 4.672 1.00 0.00 N ATOM 326 CA ASN A 25 -4.924 1.193 5.429 1.00 0.00 C ATOM 327 C ASN A 25 -4.176 0.285 4.452 1.00 0.00 C ATOM 328 O ASN A 25 -4.773 -0.475 3.714 1.00 0.00 O ATOM 329 CB ASN A 25 -5.720 0.333 6.414 1.00 0.00 C ATOM 330 CG ASN A 25 -7.091 0.005 5.818 1.00 0.00 C ATOM 331 OD1 ASN A 25 -8.071 0.655 6.123 1.00 0.00 O ATOM 332 ND2 ASN A 25 -7.202 -0.985 4.976 1.00 0.00 N ATOM 0 H ASN A 25 -6.809 2.107 5.025 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.210 1.806 5.979 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.177 -0.587 6.630 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.840 0.862 7.359 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.111 -1.213 4.574 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.380 -1.531 4.720 1.00 0.00 H new ATOM 339 N ALA A 26 -2.874 0.357 4.437 1.00 0.00 N ATOM 340 CA ALA A 26 -2.088 -0.502 3.507 1.00 0.00 C ATOM 341 C ALA A 26 -0.765 -0.885 4.169 1.00 0.00 C ATOM 342 O ALA A 26 -0.378 -0.327 5.177 1.00 0.00 O ATOM 343 CB ALA A 26 -1.806 0.267 2.215 1.00 0.00 C ATOM 0 H ALA A 26 -2.319 0.975 5.030 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.656 -1.403 3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.231 -0.362 1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.749 0.544 1.743 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.237 1.168 2.445 1.00 0.00 H new ATOM 349 N LYS A 27 -0.064 -1.832 3.611 1.00 0.00 N ATOM 350 CA LYS A 27 1.235 -2.246 4.208 1.00 0.00 C ATOM 351 C LYS A 27 2.239 -2.536 3.093 1.00 0.00 C ATOM 352 O LYS A 27 1.960 -3.272 2.166 1.00 0.00 O ATOM 353 CB LYS A 27 1.035 -3.507 5.049 1.00 0.00 C ATOM 354 CG LYS A 27 0.078 -3.209 6.204 1.00 0.00 C ATOM 355 CD LYS A 27 0.853 -2.566 7.356 1.00 0.00 C ATOM 356 CE LYS A 27 1.795 -3.599 7.977 1.00 0.00 C ATOM 357 NZ LYS A 27 3.053 -2.930 8.412 1.00 0.00 N ATOM 0 H LYS A 27 -0.335 -2.337 2.767 1.00 0.00 H new ATOM 0 HA LYS A 27 1.613 -1.443 4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.634 -4.309 4.430 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.993 -3.853 5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.716 -2.542 5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.399 -4.129 6.541 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.423 -1.711 6.992 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.160 -2.191 8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.313 -4.080 8.829 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.019 -4.383 7.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.692 -3.633 8.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.515 -2.491 7.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.831 -2.198 9.116 1.00 0.00 H new ATOM 371 N CYS A 28 3.410 -1.967 3.176 1.00 0.00 N ATOM 372 CA CYS A 28 4.435 -2.214 2.124 1.00 0.00 C ATOM 373 C CYS A 28 5.282 -3.423 2.524 1.00 0.00 C ATOM 374 O CYS A 28 6.151 -3.331 3.368 1.00 0.00 O ATOM 375 CB CYS A 28 5.336 -0.984 1.983 1.00 0.00 C ATOM 376 SG CYS A 28 4.429 0.344 1.151 1.00 0.00 S ATOM 0 H CYS A 28 3.701 -1.342 3.927 1.00 0.00 H new ATOM 0 HA CYS A 28 3.941 -2.408 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.669 -0.650 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.230 -1.239 1.414 1.00 0.00 H new ATOM 381 N MET A 29 5.037 -4.556 1.926 1.00 0.00 N ATOM 382 CA MET A 29 5.830 -5.769 2.275 1.00 0.00 C ATOM 383 C MET A 29 7.041 -5.862 1.347 1.00 0.00 C ATOM 384 O MET A 29 6.918 -5.787 0.143 1.00 0.00 O ATOM 385 CB MET A 29 4.958 -7.015 2.107 1.00 0.00 C ATOM 386 CG MET A 29 4.536 -7.535 3.484 1.00 0.00 C ATOM 387 SD MET A 29 5.636 -8.882 3.985 1.00 0.00 S ATOM 388 CE MET A 29 4.664 -9.452 5.402 1.00 0.00 C ATOM 0 H MET A 29 4.323 -4.695 1.211 1.00 0.00 H new ATOM 0 HA MET A 29 6.167 -5.702 3.310 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.077 -6.777 1.511 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.508 -7.787 1.568 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.575 -6.729 4.216 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.505 -7.887 3.451 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.167 -10.297 5.872 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.564 -8.642 6.124 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.675 -9.761 5.064 1.00 0.00 H new ATOM 398 N ASN A 30 8.214 -6.024 1.898 1.00 0.00 N ATOM 399 CA ASN A 30 9.438 -6.118 1.047 1.00 0.00 C ATOM 400 C ASN A 30 9.374 -5.067 -0.067 1.00 0.00 C ATOM 401 O ASN A 30 9.292 -5.392 -1.233 1.00 0.00 O ATOM 402 CB ASN A 30 9.557 -7.518 0.426 1.00 0.00 C ATOM 403 CG ASN A 30 8.190 -8.206 0.394 1.00 0.00 C ATOM 404 OD1 ASN A 30 7.402 -7.977 -0.503 1.00 0.00 O ATOM 405 ND2 ASN A 30 7.872 -9.045 1.342 1.00 0.00 N ATOM 0 H ASN A 30 8.379 -6.096 2.902 1.00 0.00 H new ATOM 0 HA ASN A 30 10.312 -5.936 1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.956 -7.441 -0.585 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.260 -8.119 1.002 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.963 -9.508 1.330 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.532 -9.238 2.095 1.00 0.00 H new ATOM 412 N ARG A 31 9.406 -3.811 0.295 1.00 0.00 N ATOM 413 CA ARG A 31 9.347 -2.715 -0.718 1.00 0.00 C ATOM 414 C ARG A 31 8.308 -3.050 -1.783 1.00 0.00 C ATOM 415 O ARG A 31 8.497 -2.798 -2.957 1.00 0.00 O ATOM 416 CB ARG A 31 10.729 -2.510 -1.361 1.00 0.00 C ATOM 417 CG ARG A 31 11.005 -3.576 -2.430 1.00 0.00 C ATOM 418 CD ARG A 31 11.471 -2.893 -3.718 1.00 0.00 C ATOM 419 NE ARG A 31 11.042 -3.706 -4.892 1.00 0.00 N ATOM 420 CZ ARG A 31 11.130 -3.212 -6.097 1.00 0.00 C ATOM 421 NH1 ARG A 31 11.899 -2.182 -6.325 1.00 0.00 N ATOM 422 NH2 ARG A 31 10.449 -3.747 -7.073 1.00 0.00 N ATOM 0 H ARG A 31 9.471 -3.494 1.262 1.00 0.00 H new ATOM 0 HA ARG A 31 9.057 -1.788 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.781 -1.518 -1.810 1.00 0.00 H new ATOM 0 HB3 ARG A 31 11.501 -2.553 -0.593 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.767 -4.272 -2.078 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.104 -4.159 -2.620 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.051 -1.889 -3.783 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.556 -2.785 -3.713 1.00 0.00 H new ATOM 0 HE ARG A 31 10.679 -4.649 -4.753 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.431 -1.764 -5.562 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.968 -1.796 -7.266 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.848 -4.551 -6.894 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.518 -3.361 -8.015 1.00 0.00 H new ATOM 436 N LYS A 32 7.205 -3.609 -1.378 1.00 0.00 N ATOM 437 CA LYS A 32 6.140 -3.955 -2.362 1.00 0.00 C ATOM 438 C LYS A 32 4.780 -3.536 -1.797 1.00 0.00 C ATOM 439 O LYS A 32 4.167 -4.248 -1.027 1.00 0.00 O ATOM 440 CB LYS A 32 6.149 -5.463 -2.628 1.00 0.00 C ATOM 441 CG LYS A 32 6.656 -5.727 -4.048 1.00 0.00 C ATOM 442 CD LYS A 32 7.008 -7.210 -4.196 1.00 0.00 C ATOM 443 CE LYS A 32 8.222 -7.537 -3.323 1.00 0.00 C ATOM 444 NZ LYS A 32 9.412 -7.764 -4.191 1.00 0.00 N ATOM 0 H LYS A 32 6.993 -3.842 -0.408 1.00 0.00 H new ATOM 0 HA LYS A 32 6.324 -3.430 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.787 -5.967 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.145 -5.871 -2.507 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.894 -5.449 -4.776 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.532 -5.112 -4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.159 -7.827 -3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.224 -7.441 -5.239 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.415 -6.719 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.023 -8.424 -2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.237 -7.986 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.225 -8.558 -4.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.606 -6.906 -4.746 1.00 0.00 H new ATOM 458 N CYS A 33 4.309 -2.377 -2.172 1.00 0.00 N ATOM 459 CA CYS A 33 2.995 -1.897 -1.659 1.00 0.00 C ATOM 460 C CYS A 33 1.957 -3.018 -1.751 1.00 0.00 C ATOM 461 O CYS A 33 1.858 -3.706 -2.747 1.00 0.00 O ATOM 462 CB CYS A 33 2.527 -0.703 -2.494 1.00 0.00 C ATOM 463 SG CYS A 33 1.132 0.103 -1.666 1.00 0.00 S ATOM 0 H CYS A 33 4.780 -1.740 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 33 3.107 -1.596 -0.617 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.345 0.006 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.231 -1.035 -3.489 1.00 0.00 H new ATOM 468 N LYS A 34 1.179 -3.195 -0.720 1.00 0.00 N ATOM 469 CA LYS A 34 0.139 -4.259 -0.739 1.00 0.00 C ATOM 470 C LYS A 34 -1.099 -3.757 0.009 1.00 0.00 C ATOM 471 O LYS A 34 -1.127 -3.713 1.222 1.00 0.00 O ATOM 472 CB LYS A 34 0.677 -5.519 -0.057 1.00 0.00 C ATOM 473 CG LYS A 34 -0.326 -6.661 -0.229 1.00 0.00 C ATOM 474 CD LYS A 34 -0.225 -7.220 -1.650 1.00 0.00 C ATOM 475 CE LYS A 34 -1.571 -7.826 -2.059 1.00 0.00 C ATOM 476 NZ LYS A 34 -2.028 -7.208 -3.336 1.00 0.00 N ATOM 0 H LYS A 34 1.220 -2.646 0.138 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.124 -4.498 -1.769 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.638 -5.797 -0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.848 -5.327 1.002 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.125 -7.448 0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.338 -6.302 -0.039 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.055 -6.428 -2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.557 -7.978 -1.699 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.474 -8.905 -2.179 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.310 -7.657 -1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.942 -7.620 -3.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.136 -6.182 -3.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.326 -7.391 -4.081 1.00 0.00 H new ATOM 490 N CYS A 35 -2.118 -3.370 -0.708 1.00 0.00 N ATOM 491 CA CYS A 35 -3.351 -2.859 -0.043 1.00 0.00 C ATOM 492 C CYS A 35 -3.989 -3.967 0.798 1.00 0.00 C ATOM 493 O CYS A 35 -3.622 -5.120 0.708 1.00 0.00 O ATOM 494 CB CYS A 35 -4.339 -2.392 -1.111 1.00 0.00 C ATOM 495 SG CYS A 35 -3.579 -1.077 -2.094 1.00 0.00 S ATOM 0 H CYS A 35 -2.150 -3.385 -1.727 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.092 -2.025 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.619 -3.227 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.254 -2.029 -0.643 1.00 0.00 H new ATOM 500 N PHE A 36 -4.946 -3.621 1.618 1.00 0.00 N ATOM 501 CA PHE A 36 -5.611 -4.647 2.469 1.00 0.00 C ATOM 502 C PHE A 36 -7.126 -4.430 2.439 1.00 0.00 C ATOM 503 O PHE A 36 -7.724 -4.031 3.419 1.00 0.00 O ATOM 504 CB PHE A 36 -5.111 -4.511 3.908 1.00 0.00 C ATOM 505 CG PHE A 36 -3.971 -5.474 4.140 1.00 0.00 C ATOM 506 CD1 PHE A 36 -2.682 -5.151 3.700 1.00 0.00 C ATOM 507 CD2 PHE A 36 -4.203 -6.689 4.799 1.00 0.00 C ATOM 508 CE1 PHE A 36 -1.624 -6.043 3.918 1.00 0.00 C ATOM 509 CE2 PHE A 36 -3.146 -7.580 5.015 1.00 0.00 C ATOM 510 CZ PHE A 36 -1.857 -7.258 4.575 1.00 0.00 C ATOM 0 H PHE A 36 -5.295 -2.670 1.734 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.377 -5.642 2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.781 -3.489 4.094 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.922 -4.716 4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.503 -4.214 3.193 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.197 -6.937 5.140 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.629 -5.794 3.580 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.325 -8.517 5.522 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.042 -7.946 4.742 1.00 0.00 H new ATOM 520 N GLY A 37 -7.752 -4.690 1.324 1.00 0.00 N ATOM 521 CA GLY A 37 -9.227 -4.496 1.239 1.00 0.00 C ATOM 522 C GLY A 37 -9.896 -5.123 2.462 1.00 0.00 C ATOM 523 O GLY A 37 -10.377 -4.434 3.340 1.00 0.00 O ATOM 0 H GLY A 37 -7.307 -5.027 0.470 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.462 -3.433 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.612 -4.952 0.327 1.00 0.00 H new ATOM 527 N ARG A 38 -9.931 -6.425 2.528 1.00 0.00 N ATOM 528 CA ARG A 38 -10.566 -7.096 3.691 1.00 0.00 C ATOM 529 C ARG A 38 -9.633 -7.014 4.901 1.00 0.00 C ATOM 530 O ARG A 38 -10.092 -6.595 5.951 1.00 0.00 O ATOM 531 CB ARG A 38 -10.838 -8.563 3.349 1.00 0.00 C ATOM 532 CG ARG A 38 -9.520 -9.341 3.332 1.00 0.00 C ATOM 533 CD ARG A 38 -9.701 -10.633 2.531 1.00 0.00 C ATOM 534 NE ARG A 38 -9.475 -11.805 3.423 1.00 0.00 N ATOM 535 CZ ARG A 38 -10.377 -12.137 4.305 1.00 0.00 C ATOM 536 NH1 ARG A 38 -11.331 -12.966 3.983 1.00 0.00 N ATOM 537 NH2 ARG A 38 -10.327 -11.635 5.509 1.00 0.00 N ATOM 538 OXT ARG A 38 -8.475 -7.373 4.757 1.00 0.00 O ATOM 0 H ARG A 38 -9.545 -7.053 1.823 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.507 -6.600 3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.518 -8.997 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.327 -8.635 2.378 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.732 -8.733 2.888 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -9.209 -9.572 4.351 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -10.704 -10.673 2.107 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.001 -10.657 1.696 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.615 -12.348 3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.372 -13.355 3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.036 -13.225 4.673 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -9.583 -10.984 5.759 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.032 -11.894 6.199 1.00 0.00 H new TER 552 ARG A 38