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 Set 1.1: A 8 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 9 ASN : amide:sc= -0.957 X(o=-0.96,f=-0.98) USER MOD Single : A 4 THR OG1 : rot 35:sc= 0.136 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.849 X(o=-0.85,f=-0.75) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.811 K(o=-0.81,f=-1.6) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -152:sc= -0.0728 (180deg=-0.511) USER MOD Single : A 21 THR OG1 : rot 4:sc= 0.62! USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0348 K(o=-0.035,f=-0.6) 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= -4.69! C(o=-4.7!,f=-4.3!) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.014 (180deg=-0.23) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 2.798 -0.694 -10.161 1.00 0.00 N ATOM 2 CA THR A 4 3.309 -1.379 -8.940 1.00 0.00 C ATOM 3 C THR A 4 3.821 -0.335 -7.954 1.00 0.00 C ATOM 4 O THR A 4 3.569 -0.397 -6.768 1.00 0.00 O ATOM 5 CB THR A 4 4.446 -2.330 -9.326 1.00 0.00 C ATOM 6 OG1 THR A 4 3.975 -3.263 -10.289 1.00 0.00 O ATOM 7 CG2 THR A 4 4.933 -3.079 -8.085 1.00 0.00 C ATOM 0 HA THR A 4 2.506 -1.951 -8.476 1.00 0.00 H new ATOM 0 HB THR A 4 5.271 -1.756 -9.748 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.321 -2.827 -10.874 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.742 -3.755 -8.362 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.295 -2.363 -7.347 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.110 -3.653 -7.660 1.00 0.00 H new ATOM 17 N ILE A 5 4.529 0.628 -8.450 1.00 0.00 N ATOM 18 CA ILE A 5 5.063 1.707 -7.570 1.00 0.00 C ATOM 19 C ILE A 5 5.904 1.099 -6.444 1.00 0.00 C ATOM 20 O ILE A 5 5.889 -0.093 -6.209 1.00 0.00 O ATOM 21 CB ILE A 5 3.898 2.485 -6.954 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.837 2.764 -8.022 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.410 3.811 -6.388 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.460 2.853 -7.358 1.00 0.00 C ATOM 0 H ILE A 5 4.767 0.721 -9.437 1.00 0.00 H new ATOM 0 HA ILE A 5 5.684 2.374 -8.167 1.00 0.00 H new ATOM 0 HB ILE A 5 3.456 1.892 -6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.064 3.695 -8.541 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.842 1.972 -8.771 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.580 4.364 -5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.160 3.614 -5.622 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.856 4.401 -7.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.703 3.052 -8.116 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.235 1.911 -6.859 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.461 3.660 -6.626 1.00 0.00 H new ATOM 36 N SER A 6 6.627 1.926 -5.735 1.00 0.00 N ATOM 37 CA SER A 6 7.463 1.428 -4.606 1.00 0.00 C ATOM 38 C SER A 6 7.113 2.239 -3.356 1.00 0.00 C ATOM 39 O SER A 6 6.832 3.417 -3.436 1.00 0.00 O ATOM 40 CB SER A 6 8.945 1.613 -4.942 1.00 0.00 C ATOM 41 OG SER A 6 9.438 2.775 -4.288 1.00 0.00 O ATOM 0 H SER A 6 6.673 2.933 -5.892 1.00 0.00 H new ATOM 0 HA SER A 6 7.271 0.369 -4.434 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.512 0.737 -4.627 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.075 1.707 -6.020 1.00 0.00 H new ATOM 0 HG SER A 6 10.387 2.893 -4.502 1.00 0.00 H new ATOM 47 N CYS A 7 7.109 1.628 -2.203 1.00 0.00 N ATOM 48 CA CYS A 7 6.754 2.396 -0.976 1.00 0.00 C ATOM 49 C CYS A 7 7.504 1.851 0.240 1.00 0.00 C ATOM 50 O CYS A 7 7.395 0.691 0.583 1.00 0.00 O ATOM 51 CB CYS A 7 5.251 2.273 -0.725 1.00 0.00 C ATOM 52 SG CYS A 7 4.840 0.541 -0.399 1.00 0.00 S ATOM 0 H CYS A 7 7.333 0.644 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 7 7.033 3.439 -1.125 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.960 2.894 0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.695 2.634 -1.590 1.00 0.00 H new ATOM 57 N THR A 8 8.241 2.690 0.914 1.00 0.00 N ATOM 58 CA THR A 8 8.968 2.233 2.128 1.00 0.00 C ATOM 59 C THR A 8 8.153 2.634 3.361 1.00 0.00 C ATOM 60 O THR A 8 8.606 2.526 4.484 1.00 0.00 O ATOM 61 CB THR A 8 10.347 2.894 2.188 1.00 0.00 C ATOM 62 OG1 THR A 8 10.194 4.276 2.498 1.00 0.00 O ATOM 63 CG2 THR A 8 11.050 2.739 0.838 1.00 0.00 C ATOM 0 H THR A 8 8.370 3.673 0.675 1.00 0.00 H new ATOM 0 HA THR A 8 9.098 1.151 2.098 1.00 0.00 H new ATOM 0 HB THR A 8 10.949 2.415 2.960 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.076 4.702 2.539 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.032 3.210 0.883 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.166 1.680 0.608 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.454 3.216 0.060 1.00 0.00 H new ATOM 71 N ASN A 9 6.949 3.102 3.152 1.00 0.00 N ATOM 72 CA ASN A 9 6.091 3.521 4.298 1.00 0.00 C ATOM 73 C ASN A 9 4.624 3.292 3.928 1.00 0.00 C ATOM 74 O ASN A 9 4.310 3.024 2.786 1.00 0.00 O ATOM 75 CB ASN A 9 6.311 5.010 4.601 1.00 0.00 C ATOM 76 CG ASN A 9 7.633 5.483 3.989 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.658 5.470 4.642 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.654 5.902 2.752 1.00 0.00 N ATOM 0 H ASN A 9 6.523 3.212 2.232 1.00 0.00 H new ATOM 0 HA ASN A 9 6.352 2.936 5.180 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.485 5.597 4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.322 5.172 5.679 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.530 6.218 2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.795 5.913 2.203 1.00 0.00 H new ATOM 85 N PRO A 10 3.766 3.401 4.910 1.00 0.00 N ATOM 86 CA PRO A 10 2.317 3.207 4.723 1.00 0.00 C ATOM 87 C PRO A 10 1.676 4.447 4.089 1.00 0.00 C ATOM 88 O PRO A 10 0.823 4.343 3.233 1.00 0.00 O ATOM 89 CB PRO A 10 1.799 2.996 6.148 1.00 0.00 C ATOM 90 CG PRO A 10 2.843 3.638 7.093 1.00 0.00 C ATOM 91 CD PRO A 10 4.160 3.726 6.297 1.00 0.00 C ATOM 0 HA PRO A 10 2.083 2.377 4.057 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.821 3.459 6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.680 1.934 6.365 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.518 4.627 7.415 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.973 3.037 7.993 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.600 4.721 6.364 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.902 3.023 6.676 1.00 0.00 H new ATOM 99 N LYS A 11 2.075 5.616 4.508 1.00 0.00 N ATOM 100 CA LYS A 11 1.480 6.862 3.936 1.00 0.00 C ATOM 101 C LYS A 11 1.493 6.788 2.408 1.00 0.00 C ATOM 102 O LYS A 11 0.630 7.328 1.747 1.00 0.00 O ATOM 103 CB LYS A 11 2.283 8.085 4.388 1.00 0.00 C ATOM 104 CG LYS A 11 3.738 7.685 4.632 1.00 0.00 C ATOM 105 CD LYS A 11 4.633 8.919 4.519 1.00 0.00 C ATOM 106 CE LYS A 11 6.056 8.558 4.950 1.00 0.00 C ATOM 107 NZ LYS A 11 6.346 9.176 6.274 1.00 0.00 N ATOM 0 H LYS A 11 2.788 5.765 5.222 1.00 0.00 H new ATOM 0 HA LYS A 11 0.453 6.954 4.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.233 8.866 3.629 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.852 8.499 5.300 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.842 7.237 5.620 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.046 6.932 3.906 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.635 9.287 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.244 9.722 5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.165 7.475 5.010 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.772 8.910 4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.313 8.931 6.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.258 10.210 6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.670 8.820 6.979 1.00 0.00 H new ATOM 121 N GLN A 12 2.459 6.124 1.840 1.00 0.00 N ATOM 122 CA GLN A 12 2.507 6.020 0.353 1.00 0.00 C ATOM 123 C GLN A 12 1.395 5.076 -0.107 1.00 0.00 C ATOM 124 O GLN A 12 0.668 5.351 -1.049 1.00 0.00 O ATOM 125 CB GLN A 12 3.864 5.461 -0.081 1.00 0.00 C ATOM 126 CG GLN A 12 4.386 6.254 -1.284 1.00 0.00 C ATOM 127 CD GLN A 12 3.538 5.934 -2.517 1.00 0.00 C ATOM 128 OE1 GLN A 12 2.505 6.535 -2.729 1.00 0.00 O ATOM 129 NE2 GLN A 12 3.934 5.005 -3.344 1.00 0.00 N ATOM 0 H GLN A 12 3.214 5.651 2.336 1.00 0.00 H new ATOM 0 HA GLN A 12 2.369 7.005 -0.093 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.574 5.522 0.744 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.768 4.407 -0.341 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.349 7.323 -1.072 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.430 6.003 -1.473 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.802 4.500 -3.166 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.375 4.784 -4.168 1.00 0.00 H new ATOM 138 N CYS A 13 1.251 3.967 0.561 1.00 0.00 N ATOM 139 CA CYS A 13 0.185 3.006 0.183 1.00 0.00 C ATOM 140 C CYS A 13 -1.151 3.501 0.736 1.00 0.00 C ATOM 141 O CYS A 13 -2.185 2.910 0.505 1.00 0.00 O ATOM 142 CB CYS A 13 0.501 1.631 0.774 1.00 0.00 C ATOM 143 SG CYS A 13 1.707 0.788 -0.278 1.00 0.00 S ATOM 0 H CYS A 13 1.828 3.686 1.354 1.00 0.00 H new ATOM 0 HA CYS A 13 0.130 2.928 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.896 1.739 1.784 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.410 1.037 0.850 1.00 0.00 H new ATOM 148 N TYR A 14 -1.139 4.590 1.461 1.00 0.00 N ATOM 149 CA TYR A 14 -2.403 5.119 2.016 1.00 0.00 C ATOM 150 C TYR A 14 -3.286 5.580 0.848 1.00 0.00 C ATOM 151 O TYR A 14 -4.382 5.084 0.676 1.00 0.00 O ATOM 152 CB TYR A 14 -2.082 6.277 2.961 1.00 0.00 C ATOM 153 CG TYR A 14 -2.060 5.790 4.390 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.773 4.450 4.670 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.313 6.686 5.437 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.739 4.005 5.997 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.280 6.241 6.763 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.992 4.900 7.043 1.00 0.00 C ATOM 159 OH TYR A 14 -1.958 4.460 8.351 1.00 0.00 O ATOM 0 H TYR A 14 -0.304 5.130 1.688 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.937 4.355 2.581 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.116 6.711 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.826 7.065 2.849 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.578 3.759 3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.534 7.721 5.220 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.517 2.970 6.214 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.477 6.931 7.570 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.155 5.208 8.953 1.00 0.00 H new ATOM 169 N PRO A 15 -2.768 6.487 0.050 1.00 0.00 N ATOM 170 CA PRO A 15 -3.479 6.990 -1.138 1.00 0.00 C ATOM 171 C PRO A 15 -3.449 5.966 -2.282 1.00 0.00 C ATOM 172 O PRO A 15 -4.437 5.755 -2.957 1.00 0.00 O ATOM 173 CB PRO A 15 -2.711 8.260 -1.515 1.00 0.00 C ATOM 174 CG PRO A 15 -1.317 8.163 -0.854 1.00 0.00 C ATOM 175 CD PRO A 15 -1.436 7.103 0.259 1.00 0.00 C ATOM 0 HA PRO A 15 -4.535 7.178 -0.944 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.618 8.347 -2.598 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.241 9.147 -1.168 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.560 7.876 -1.584 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.014 9.126 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.641 6.361 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.360 7.556 1.247 1.00 0.00 H new ATOM 183 N HIS A 16 -2.331 5.334 -2.509 1.00 0.00 N ATOM 184 CA HIS A 16 -2.254 4.333 -3.612 1.00 0.00 C ATOM 185 C HIS A 16 -3.321 3.255 -3.399 1.00 0.00 C ATOM 186 O HIS A 16 -4.031 2.884 -4.313 1.00 0.00 O ATOM 187 CB HIS A 16 -0.866 3.687 -3.624 1.00 0.00 C ATOM 188 CG HIS A 16 -0.858 2.518 -4.574 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.527 2.545 -5.788 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.262 1.282 -4.502 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.320 1.360 -6.392 1.00 0.00 C ATOM 192 NE2 HIS A 16 -0.556 0.553 -5.651 1.00 0.00 N ATOM 0 H HIS A 16 -1.469 5.466 -1.980 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.427 4.831 -4.566 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.116 4.419 -3.926 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.600 3.354 -2.621 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.343 0.930 -3.679 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.723 1.094 -7.358 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.253 -0.394 -5.878 1.00 0.00 H new ATOM 200 N CYS A 17 -3.445 2.752 -2.201 1.00 0.00 N ATOM 201 CA CYS A 17 -4.472 1.703 -1.939 1.00 0.00 C ATOM 202 C CYS A 17 -5.851 2.361 -1.846 1.00 0.00 C ATOM 203 O CYS A 17 -6.858 1.766 -2.176 1.00 0.00 O ATOM 204 CB CYS A 17 -4.159 0.989 -0.622 1.00 0.00 C ATOM 205 SG CYS A 17 -2.828 -0.209 -0.884 1.00 0.00 S ATOM 0 H CYS A 17 -2.882 3.021 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.464 0.976 -2.751 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.865 1.715 0.136 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.050 0.483 -0.250 1.00 0.00 H new ATOM 210 N LYS A 18 -5.900 3.584 -1.397 1.00 0.00 N ATOM 211 CA LYS A 18 -7.208 4.289 -1.276 1.00 0.00 C ATOM 212 C LYS A 18 -7.951 4.234 -2.614 1.00 0.00 C ATOM 213 O LYS A 18 -9.160 4.351 -2.668 1.00 0.00 O ATOM 214 CB LYS A 18 -6.955 5.748 -0.888 1.00 0.00 C ATOM 215 CG LYS A 18 -8.232 6.566 -1.079 1.00 0.00 C ATOM 216 CD LYS A 18 -7.930 8.043 -0.822 1.00 0.00 C ATOM 217 CE LYS A 18 -8.900 8.912 -1.624 1.00 0.00 C ATOM 218 NZ LYS A 18 -9.717 9.734 -0.688 1.00 0.00 N ATOM 0 H LYS A 18 -5.087 4.128 -1.107 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.816 3.805 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.628 5.806 0.150 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.153 6.162 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.615 6.432 -2.091 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.006 6.217 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.022 8.264 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.902 8.269 -1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.348 9.558 -2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.548 8.284 -2.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.377 10.326 -1.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.254 9.108 -0.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.091 10.343 -0.124 1.00 0.00 H new ATOM 232 N LYS A 19 -7.241 4.060 -3.694 1.00 0.00 N ATOM 233 CA LYS A 19 -7.909 4.001 -5.024 1.00 0.00 C ATOM 234 C LYS A 19 -7.961 2.551 -5.511 1.00 0.00 C ATOM 235 O LYS A 19 -8.726 2.210 -6.389 1.00 0.00 O ATOM 236 CB LYS A 19 -7.121 4.848 -6.026 1.00 0.00 C ATOM 237 CG LYS A 19 -8.058 5.329 -7.135 1.00 0.00 C ATOM 238 CD LYS A 19 -8.159 6.857 -7.095 1.00 0.00 C ATOM 239 CE LYS A 19 -9.311 7.272 -6.178 1.00 0.00 C ATOM 240 NZ LYS A 19 -10.611 6.935 -6.825 1.00 0.00 N ATOM 0 H LYS A 19 -6.226 3.956 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.924 4.388 -4.937 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.670 5.702 -5.521 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.306 4.262 -6.452 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.685 5.004 -8.106 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.046 4.886 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.223 7.284 -6.735 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.322 7.247 -8.100 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.228 6.761 -5.219 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.261 8.342 -5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.346 7.590 -6.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.517 7.019 -7.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.879 5.960 -6.580 1.00 0.00 H new ATOM 254 N GLU A 20 -7.150 1.697 -4.950 1.00 0.00 N ATOM 255 CA GLU A 20 -7.155 0.275 -5.383 1.00 0.00 C ATOM 256 C GLU A 20 -8.391 -0.430 -4.819 1.00 0.00 C ATOM 257 O GLU A 20 -9.196 -0.971 -5.550 1.00 0.00 O ATOM 258 CB GLU A 20 -5.892 -0.419 -4.868 1.00 0.00 C ATOM 259 CG GLU A 20 -4.839 -0.461 -5.979 1.00 0.00 C ATOM 260 CD GLU A 20 -5.222 -1.526 -7.008 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.367 -1.530 -7.430 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.364 -2.321 -7.357 1.00 0.00 O ATOM 0 H GLU A 20 -6.485 1.924 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.178 0.229 -6.472 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.500 0.114 -4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.129 -1.431 -4.540 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.764 0.514 -6.460 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.859 -0.684 -5.557 1.00 0.00 H new ATOM 269 N THR A 21 -8.545 -0.433 -3.522 1.00 0.00 N ATOM 270 CA THR A 21 -9.729 -1.107 -2.913 1.00 0.00 C ATOM 271 C THR A 21 -10.543 -0.096 -2.103 1.00 0.00 C ATOM 272 O THR A 21 -11.604 -0.404 -1.598 1.00 0.00 O ATOM 273 CB THR A 21 -9.251 -2.228 -1.988 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.294 -2.573 -1.087 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.030 -1.752 -1.200 1.00 0.00 C ATOM 0 H THR A 21 -7.903 0.001 -2.858 1.00 0.00 H new ATOM 0 HA THR A 21 -10.354 -1.521 -3.704 1.00 0.00 H new ATOM 0 HB THR A 21 -8.981 -3.101 -2.582 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.100 -2.061 -1.308 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.689 -2.550 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.231 -1.487 -1.892 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.299 -0.879 -0.605 1.00 0.00 H new ATOM 283 N GLY A 22 -10.059 1.110 -1.977 1.00 0.00 N ATOM 284 CA GLY A 22 -10.809 2.133 -1.203 1.00 0.00 C ATOM 285 C GLY A 22 -10.214 2.259 0.201 1.00 0.00 C ATOM 286 O GLY A 22 -10.033 3.346 0.713 1.00 0.00 O ATOM 0 H GLY A 22 -9.177 1.428 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.764 3.094 -1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.861 1.855 -1.139 1.00 0.00 H new ATOM 290 N TYR A 23 -9.909 1.157 0.829 1.00 0.00 N ATOM 291 CA TYR A 23 -9.327 1.217 2.199 1.00 0.00 C ATOM 292 C TYR A 23 -7.872 1.696 2.114 1.00 0.00 C ATOM 293 O TYR A 23 -7.062 1.078 1.453 1.00 0.00 O ATOM 294 CB TYR A 23 -9.360 -0.181 2.826 1.00 0.00 C ATOM 295 CG TYR A 23 -10.790 -0.593 3.114 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.861 0.211 2.693 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.042 -1.785 3.803 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.178 -0.181 2.963 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.359 -2.176 4.072 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.426 -1.374 3.652 1.00 0.00 C ATOM 301 OH TYR A 23 -14.724 -1.762 3.916 1.00 0.00 O ATOM 0 H TYR A 23 -10.038 0.218 0.453 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.906 1.909 2.810 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.895 -0.901 2.152 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.779 -0.187 3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.669 1.131 2.161 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.219 -2.404 4.128 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.002 0.437 2.640 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.551 -3.096 4.603 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.719 -2.614 4.401 1.00 0.00 H new ATOM 311 N PRO A 24 -7.578 2.782 2.787 1.00 0.00 N ATOM 312 CA PRO A 24 -6.222 3.356 2.800 1.00 0.00 C ATOM 313 C PRO A 24 -5.320 2.555 3.742 1.00 0.00 C ATOM 314 O PRO A 24 -4.113 2.546 3.606 1.00 0.00 O ATOM 315 CB PRO A 24 -6.438 4.780 3.318 1.00 0.00 C ATOM 316 CG PRO A 24 -7.778 4.765 4.093 1.00 0.00 C ATOM 317 CD PRO A 24 -8.561 3.536 3.593 1.00 0.00 C ATOM 0 HA PRO A 24 -5.735 3.338 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.617 5.086 3.967 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.474 5.492 2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.604 4.703 5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.340 5.682 3.914 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.937 2.939 4.424 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.424 3.830 2.996 1.00 0.00 H new ATOM 325 N ASN A 25 -5.901 1.875 4.694 1.00 0.00 N ATOM 326 CA ASN A 25 -5.083 1.068 5.639 1.00 0.00 C ATOM 327 C ASN A 25 -4.266 0.045 4.851 1.00 0.00 C ATOM 328 O ASN A 25 -4.762 -0.996 4.468 1.00 0.00 O ATOM 329 CB ASN A 25 -6.006 0.337 6.615 1.00 0.00 C ATOM 330 CG ASN A 25 -6.543 1.326 7.651 1.00 0.00 C ATOM 331 OD1 ASN A 25 -5.793 2.097 8.218 1.00 0.00 O ATOM 332 ND2 ASN A 25 -7.818 1.335 7.926 1.00 0.00 N ATOM 0 H ASN A 25 -6.908 1.845 4.856 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.413 1.724 6.195 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.833 -0.123 6.074 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.463 -0.467 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.186 1.989 8.617 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.447 0.688 7.450 1.00 0.00 H new ATOM 339 N ALA A 26 -3.019 0.330 4.599 1.00 0.00 N ATOM 340 CA ALA A 26 -2.182 -0.631 3.828 1.00 0.00 C ATOM 341 C ALA A 26 -0.773 -0.683 4.418 1.00 0.00 C ATOM 342 O ALA A 26 -0.378 0.168 5.192 1.00 0.00 O ATOM 343 CB ALA A 26 -2.102 -0.179 2.369 1.00 0.00 C ATOM 0 H ALA A 26 -2.544 1.184 4.892 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.633 -1.622 3.883 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.490 -0.881 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.105 -0.147 1.943 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.655 0.814 2.320 1.00 0.00 H new ATOM 349 N LYS A 27 -0.011 -1.676 4.054 1.00 0.00 N ATOM 350 CA LYS A 27 1.376 -1.790 4.581 1.00 0.00 C ATOM 351 C LYS A 27 2.339 -2.002 3.411 1.00 0.00 C ATOM 352 O LYS A 27 1.929 -2.318 2.311 1.00 0.00 O ATOM 353 CB LYS A 27 1.462 -2.980 5.540 1.00 0.00 C ATOM 354 CG LYS A 27 0.801 -2.614 6.870 1.00 0.00 C ATOM 355 CD LYS A 27 1.393 -3.476 7.989 1.00 0.00 C ATOM 356 CE LYS A 27 2.902 -3.235 8.074 1.00 0.00 C ATOM 357 NZ LYS A 27 3.329 -3.274 9.501 1.00 0.00 N ATOM 0 H LYS A 27 -0.291 -2.417 3.411 1.00 0.00 H new ATOM 0 HA LYS A 27 1.644 -0.879 5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.969 -3.848 5.104 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.504 -3.254 5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.959 -1.558 7.088 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.276 -2.769 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.921 -3.231 8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.192 -4.530 7.796 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.436 -3.994 7.502 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.153 -2.270 7.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.354 -3.110 9.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.829 -2.534 10.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.103 -4.205 9.906 1.00 0.00 H new ATOM 371 N CYS A 28 3.613 -1.828 3.633 1.00 0.00 N ATOM 372 CA CYS A 28 4.592 -2.021 2.523 1.00 0.00 C ATOM 373 C CYS A 28 5.565 -3.145 2.887 1.00 0.00 C ATOM 374 O CYS A 28 5.731 -3.487 4.040 1.00 0.00 O ATOM 375 CB CYS A 28 5.374 -0.724 2.301 1.00 0.00 C ATOM 376 SG CYS A 28 4.291 0.516 1.546 1.00 0.00 S ATOM 0 H CYS A 28 4.018 -1.562 4.530 1.00 0.00 H new ATOM 0 HA CYS A 28 4.057 -2.285 1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.761 -0.354 3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.234 -0.911 1.657 1.00 0.00 H new ATOM 381 N MET A 29 6.212 -3.724 1.910 1.00 0.00 N ATOM 382 CA MET A 29 7.174 -4.824 2.204 1.00 0.00 C ATOM 383 C MET A 29 8.326 -4.781 1.196 1.00 0.00 C ATOM 384 O MET A 29 8.208 -5.244 0.081 1.00 0.00 O ATOM 385 CB MET A 29 6.456 -6.172 2.102 1.00 0.00 C ATOM 386 CG MET A 29 5.801 -6.505 3.444 1.00 0.00 C ATOM 387 SD MET A 29 6.212 -8.205 3.911 1.00 0.00 S ATOM 388 CE MET A 29 4.658 -8.598 4.752 1.00 0.00 C ATOM 0 H MET A 29 6.116 -3.483 0.924 1.00 0.00 H new ATOM 0 HA MET A 29 7.570 -4.699 3.212 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.701 -6.135 1.316 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.165 -6.953 1.827 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.147 -5.812 4.211 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.720 -6.388 3.372 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.695 -9.621 5.126 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.512 -7.912 5.586 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.829 -8.498 4.051 1.00 0.00 H new ATOM 398 N ASN A 30 9.442 -4.224 1.581 1.00 0.00 N ATOM 399 CA ASN A 30 10.606 -4.144 0.649 1.00 0.00 C ATOM 400 C ASN A 30 10.122 -3.771 -0.757 1.00 0.00 C ATOM 401 O ASN A 30 10.387 -4.465 -1.718 1.00 0.00 O ATOM 402 CB ASN A 30 11.338 -5.491 0.603 1.00 0.00 C ATOM 403 CG ASN A 30 10.328 -6.639 0.624 1.00 0.00 C ATOM 404 OD1 ASN A 30 10.030 -7.181 1.670 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.786 -7.037 -0.494 1.00 0.00 N ATOM 0 H ASN A 30 9.599 -3.819 2.504 1.00 0.00 H new ATOM 0 HA ASN A 30 11.293 -3.378 1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.950 -5.551 -0.297 1.00 0.00 H new ATOM 0 HB3 ASN A 30 12.014 -5.576 1.454 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.112 -7.803 -0.490 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.036 -6.582 -1.372 1.00 0.00 H new ATOM 412 N ARG A 31 9.425 -2.671 -0.877 1.00 0.00 N ATOM 413 CA ARG A 31 8.928 -2.223 -2.214 1.00 0.00 C ATOM 414 C ARG A 31 7.702 -3.041 -2.641 1.00 0.00 C ATOM 415 O ARG A 31 7.418 -3.173 -3.816 1.00 0.00 O ATOM 416 CB ARG A 31 10.033 -2.380 -3.263 1.00 0.00 C ATOM 417 CG ARG A 31 11.344 -1.805 -2.719 1.00 0.00 C ATOM 418 CD ARG A 31 12.453 -1.985 -3.757 1.00 0.00 C ATOM 419 NE ARG A 31 12.335 -0.927 -4.801 1.00 0.00 N ATOM 420 CZ ARG A 31 12.867 -1.110 -5.978 1.00 0.00 C ATOM 421 NH1 ARG A 31 12.488 -2.118 -6.714 1.00 0.00 N ATOM 422 NH2 ARG A 31 13.777 -0.286 -6.420 1.00 0.00 N ATOM 0 H ARG A 31 9.176 -2.058 -0.100 1.00 0.00 H new ATOM 0 HA ARG A 31 8.642 -1.174 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.163 -3.433 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.752 -1.865 -4.182 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.220 -0.748 -2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.616 -2.308 -1.791 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.429 -1.928 -3.275 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.381 -2.972 -4.214 1.00 0.00 H new ATOM 0 HE ARG A 31 11.838 -0.060 -4.595 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.776 -2.762 -6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.903 -2.262 -7.634 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.073 0.503 -5.845 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.192 -0.431 -7.340 1.00 0.00 H new ATOM 436 N LYS A 32 6.960 -3.575 -1.709 1.00 0.00 N ATOM 437 CA LYS A 32 5.749 -4.361 -2.089 1.00 0.00 C ATOM 438 C LYS A 32 4.534 -3.808 -1.341 1.00 0.00 C ATOM 439 O LYS A 32 4.368 -4.028 -0.158 1.00 0.00 O ATOM 440 CB LYS A 32 5.941 -5.838 -1.730 1.00 0.00 C ATOM 441 CG LYS A 32 6.742 -6.534 -2.833 1.00 0.00 C ATOM 442 CD LYS A 32 5.792 -7.342 -3.722 1.00 0.00 C ATOM 443 CE LYS A 32 6.598 -8.100 -4.779 1.00 0.00 C ATOM 444 NZ LYS A 32 7.192 -7.130 -5.742 1.00 0.00 N ATOM 0 H LYS A 32 7.137 -3.503 -0.707 1.00 0.00 H new ATOM 0 HA LYS A 32 5.592 -4.277 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.462 -5.926 -0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.972 -6.322 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.276 -5.795 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.492 -7.191 -2.393 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.218 -8.043 -3.116 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.075 -6.677 -4.204 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.385 -8.683 -4.302 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.955 -8.804 -5.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.519 -7.637 -6.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.475 -6.428 -6.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.998 -6.647 -5.296 1.00 0.00 H new ATOM 458 N CYS A 33 3.686 -3.086 -2.023 1.00 0.00 N ATOM 459 CA CYS A 33 2.484 -2.511 -1.352 1.00 0.00 C ATOM 460 C CYS A 33 1.482 -3.625 -1.044 1.00 0.00 C ATOM 461 O CYS A 33 1.475 -4.663 -1.675 1.00 0.00 O ATOM 462 CB CYS A 33 1.829 -1.481 -2.274 1.00 0.00 C ATOM 463 SG CYS A 33 0.605 -0.528 -1.343 1.00 0.00 S ATOM 0 H CYS A 33 3.773 -2.869 -3.016 1.00 0.00 H new ATOM 0 HA CYS A 33 2.787 -2.030 -0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.586 -0.815 -2.688 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.351 -1.983 -3.116 1.00 0.00 H new ATOM 468 N LYS A 34 0.633 -3.411 -0.076 1.00 0.00 N ATOM 469 CA LYS A 34 -0.375 -4.448 0.280 1.00 0.00 C ATOM 470 C LYS A 34 -1.597 -3.768 0.902 1.00 0.00 C ATOM 471 O LYS A 34 -1.585 -3.380 2.054 1.00 0.00 O ATOM 472 CB LYS A 34 0.236 -5.427 1.285 1.00 0.00 C ATOM 473 CG LYS A 34 -0.749 -6.565 1.554 1.00 0.00 C ATOM 474 CD LYS A 34 -0.213 -7.858 0.936 1.00 0.00 C ATOM 475 CE LYS A 34 -0.319 -8.994 1.955 1.00 0.00 C ATOM 476 NZ LYS A 34 0.984 -9.151 2.662 1.00 0.00 N ATOM 0 H LYS A 34 0.595 -2.560 0.485 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.677 -4.992 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.172 -5.827 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.473 -4.910 2.215 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.890 -6.693 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.724 -6.324 1.131 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.779 -8.106 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.825 -7.725 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.111 -8.780 2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.587 -9.924 1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.912 -9.923 3.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.729 -9.374 1.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.221 -8.266 3.154 1.00 0.00 H new ATOM 490 N CYS A 35 -2.651 -3.612 0.148 1.00 0.00 N ATOM 491 CA CYS A 35 -3.869 -2.950 0.695 1.00 0.00 C ATOM 492 C CYS A 35 -4.638 -3.931 1.584 1.00 0.00 C ATOM 493 O CYS A 35 -4.525 -5.132 1.442 1.00 0.00 O ATOM 494 CB CYS A 35 -4.763 -2.499 -0.463 1.00 0.00 C ATOM 495 SG CYS A 35 -3.741 -1.778 -1.770 1.00 0.00 S ATOM 0 H CYS A 35 -2.721 -3.915 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.575 -2.085 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.326 -3.347 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.491 -1.768 -0.111 1.00 0.00 H new ATOM 500 N PHE A 36 -5.421 -3.427 2.501 1.00 0.00 N ATOM 501 CA PHE A 36 -6.199 -4.327 3.401 1.00 0.00 C ATOM 502 C PHE A 36 -7.616 -4.499 2.852 1.00 0.00 C ATOM 503 O PHE A 36 -8.587 -4.437 3.582 1.00 0.00 O ATOM 504 CB PHE A 36 -6.273 -3.708 4.801 1.00 0.00 C ATOM 505 CG PHE A 36 -4.984 -3.965 5.550 1.00 0.00 C ATOM 506 CD1 PHE A 36 -3.827 -4.346 4.858 1.00 0.00 C ATOM 507 CD2 PHE A 36 -4.948 -3.822 6.943 1.00 0.00 C ATOM 508 CE1 PHE A 36 -2.638 -4.582 5.556 1.00 0.00 C ATOM 509 CE2 PHE A 36 -3.758 -4.058 7.642 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.604 -4.439 6.948 1.00 0.00 C ATOM 0 H PHE A 36 -5.555 -2.429 2.665 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.707 -5.298 3.454 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.451 -2.635 4.724 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.113 -4.132 5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -3.853 -4.458 3.784 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.839 -3.529 7.478 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.747 -4.874 5.021 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.731 -3.946 8.716 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.686 -4.623 7.487 1.00 0.00 H new ATOM 520 N GLY A 37 -7.747 -4.712 1.572 1.00 0.00 N ATOM 521 CA GLY A 37 -9.103 -4.886 0.979 1.00 0.00 C ATOM 522 C GLY A 37 -9.858 -5.983 1.731 1.00 0.00 C ATOM 523 O GLY A 37 -11.070 -5.967 1.820 1.00 0.00 O ATOM 0 H GLY A 37 -6.973 -4.773 0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.657 -3.949 1.032 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.018 -5.147 -0.076 1.00 0.00 H new ATOM 527 N ARG A 38 -9.153 -6.938 2.276 1.00 0.00 N ATOM 528 CA ARG A 38 -9.827 -8.030 3.020 1.00 0.00 C ATOM 529 C ARG A 38 -9.143 -8.222 4.376 1.00 0.00 C ATOM 530 O ARG A 38 -9.674 -7.734 5.361 1.00 0.00 O ATOM 531 CB ARG A 38 -9.738 -9.328 2.214 1.00 0.00 C ATOM 532 CG ARG A 38 -10.274 -9.092 0.800 1.00 0.00 C ATOM 533 CD ARG A 38 -9.119 -9.161 -0.201 1.00 0.00 C ATOM 534 NE ARG A 38 -9.023 -7.871 -0.939 1.00 0.00 N ATOM 535 CZ ARG A 38 -9.271 -7.833 -2.220 1.00 0.00 C ATOM 536 NH1 ARG A 38 -10.239 -8.551 -2.720 1.00 0.00 N ATOM 537 NH2 ARG A 38 -8.548 -7.077 -3.002 1.00 0.00 N ATOM 538 OXT ARG A 38 -8.100 -8.854 4.406 1.00 0.00 O ATOM 0 H ARG A 38 -8.136 -7.005 2.235 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.874 -7.771 3.175 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.704 -9.670 2.169 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -10.313 -10.113 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.027 -9.841 0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.762 -8.119 0.742 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.184 -9.364 0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.279 -9.981 -0.901 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.764 -7.018 -0.444 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.803 -9.143 -2.110 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.432 -8.521 -3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.790 -6.517 -2.612 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -8.741 -7.047 -4.003 1.00 0.00 H new TER 552 ARG A 38