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= -1.39 K(o=-1.4,f=-2.2) USER MOD Single : A 4 THR OG1 : rot -33:sc= 0.15 USER MOD Single : A 6 SER OG : rot -160:sc= -0.319 USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= -0.0523 (180deg=-0.536) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -5.16! K(o=-5.2!,f=-3.6) 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 -87:sc= 1.16 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0653 K(o=-0.065,f=-1.9!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -160:sc= -0.0887 (180deg=-0.737) USER MOD Single : A 30 ASN : amide:sc= -0.694 X(o=-0.69,f=-0.83) 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 2.513 -4.129 -9.192 1.00 0.00 N ATOM 2 CA THR A 4 3.056 -3.806 -7.842 1.00 0.00 C ATOM 3 C THR A 4 3.720 -2.427 -7.879 1.00 0.00 C ATOM 4 O THR A 4 4.221 -1.996 -8.898 1.00 0.00 O ATOM 5 CB THR A 4 4.089 -4.862 -7.443 1.00 0.00 C ATOM 6 OG1 THR A 4 5.105 -4.926 -8.433 1.00 0.00 O ATOM 7 CG2 THR A 4 3.404 -6.225 -7.321 1.00 0.00 C ATOM 0 HA THR A 4 2.245 -3.799 -7.113 1.00 0.00 H new ATOM 0 HB THR A 4 4.533 -4.594 -6.485 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.716 -4.744 -9.314 1.00 0.00 H new ATOM 0 HG21 THR A 4 4.139 -6.978 -7.037 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.625 -6.174 -6.561 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.959 -6.496 -8.279 1.00 0.00 H new ATOM 17 N ILE A 5 3.725 -1.728 -6.776 1.00 0.00 N ATOM 18 CA ILE A 5 4.355 -0.375 -6.755 1.00 0.00 C ATOM 19 C ILE A 5 5.528 -0.371 -5.774 1.00 0.00 C ATOM 20 O ILE A 5 5.724 -1.302 -5.018 1.00 0.00 O ATOM 21 CB ILE A 5 3.330 0.679 -6.314 1.00 0.00 C ATOM 22 CG1 ILE A 5 1.906 0.150 -6.517 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.520 1.949 -7.145 1.00 0.00 C ATOM 24 CD1 ILE A 5 0.910 1.078 -5.815 1.00 0.00 C ATOM 0 H ILE A 5 3.321 -2.034 -5.890 1.00 0.00 H new ATOM 0 HA ILE A 5 4.709 -0.137 -7.758 1.00 0.00 H new ATOM 0 HB ILE A 5 3.480 0.900 -5.257 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.677 0.092 -7.581 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.822 -0.860 -6.117 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.793 2.699 -6.834 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.528 2.335 -6.994 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.374 1.718 -8.200 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.103 0.701 -5.960 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.135 1.114 -4.749 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.988 2.080 -6.236 1.00 0.00 H new ATOM 36 N SER A 6 6.306 0.678 -5.776 1.00 0.00 N ATOM 37 CA SER A 6 7.463 0.754 -4.841 1.00 0.00 C ATOM 38 C SER A 6 7.137 1.747 -3.724 1.00 0.00 C ATOM 39 O SER A 6 6.981 2.929 -3.960 1.00 0.00 O ATOM 40 CB SER A 6 8.703 1.230 -5.599 1.00 0.00 C ATOM 41 OG SER A 6 9.763 1.446 -4.677 1.00 0.00 O ATOM 0 H SER A 6 6.189 1.487 -6.387 1.00 0.00 H new ATOM 0 HA SER A 6 7.657 -0.231 -4.415 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.997 0.488 -6.341 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.482 2.151 -6.139 1.00 0.00 H new ATOM 0 HG SER A 6 10.434 2.034 -5.082 1.00 0.00 H new ATOM 47 N CYS A 7 7.026 1.281 -2.511 1.00 0.00 N ATOM 48 CA CYS A 7 6.702 2.208 -1.393 1.00 0.00 C ATOM 49 C CYS A 7 7.557 1.872 -0.171 1.00 0.00 C ATOM 50 O CYS A 7 7.428 0.820 0.421 1.00 0.00 O ATOM 51 CB CYS A 7 5.220 2.073 -1.031 1.00 0.00 C ATOM 52 SG CYS A 7 4.881 0.384 -0.471 1.00 0.00 S ATOM 0 H CYS A 7 7.145 0.303 -2.247 1.00 0.00 H new ATOM 0 HA CYS A 7 6.912 3.231 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.960 2.785 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.601 2.311 -1.896 1.00 0.00 H new ATOM 57 N THR A 8 8.422 2.766 0.221 1.00 0.00 N ATOM 58 CA THR A 8 9.272 2.506 1.415 1.00 0.00 C ATOM 59 C THR A 8 8.499 2.910 2.674 1.00 0.00 C ATOM 60 O THR A 8 8.997 2.823 3.779 1.00 0.00 O ATOM 61 CB THR A 8 10.560 3.327 1.314 1.00 0.00 C ATOM 62 OG1 THR A 8 10.265 4.695 1.557 1.00 0.00 O ATOM 63 CG2 THR A 8 11.155 3.172 -0.087 1.00 0.00 C ATOM 0 H THR A 8 8.577 3.665 -0.234 1.00 0.00 H new ATOM 0 HA THR A 8 9.526 1.447 1.465 1.00 0.00 H new ATOM 0 HB THR A 8 11.279 2.973 2.053 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.088 5.223 1.495 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.072 3.756 -0.159 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.378 2.122 -0.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.439 3.527 -0.828 1.00 0.00 H new ATOM 71 N ASN A 9 7.279 3.353 2.510 1.00 0.00 N ATOM 72 CA ASN A 9 6.460 3.764 3.682 1.00 0.00 C ATOM 73 C ASN A 9 4.987 3.458 3.390 1.00 0.00 C ATOM 74 O ASN A 9 4.607 3.294 2.248 1.00 0.00 O ATOM 75 CB ASN A 9 6.632 5.268 3.917 1.00 0.00 C ATOM 76 CG ASN A 9 8.111 5.584 4.144 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.732 5.039 5.034 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.707 6.450 3.369 1.00 0.00 N ATOM 0 H ASN A 9 6.815 3.447 1.607 1.00 0.00 H new ATOM 0 HA ASN A 9 6.781 3.220 4.570 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.258 5.826 3.059 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.046 5.581 4.781 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.693 6.668 3.512 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.186 6.908 2.621 1.00 0.00 H new ATOM 85 N PRO A 10 4.201 3.388 4.433 1.00 0.00 N ATOM 86 CA PRO A 10 2.760 3.101 4.318 1.00 0.00 C ATOM 87 C PRO A 10 2.000 4.351 3.867 1.00 0.00 C ATOM 88 O PRO A 10 0.978 4.267 3.218 1.00 0.00 O ATOM 89 CB PRO A 10 2.361 2.704 5.740 1.00 0.00 C ATOM 90 CG PRO A 10 3.427 3.315 6.681 1.00 0.00 C ATOM 91 CD PRO A 10 4.672 3.587 5.818 1.00 0.00 C ATOM 0 HA PRO A 10 2.533 2.328 3.584 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.367 3.080 5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.326 1.620 5.845 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.061 4.236 7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.663 2.630 7.496 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.049 4.599 5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.485 2.904 6.065 1.00 0.00 H new ATOM 99 N LYS A 11 2.492 5.507 4.213 1.00 0.00 N ATOM 100 CA LYS A 11 1.800 6.768 3.815 1.00 0.00 C ATOM 101 C LYS A 11 1.592 6.797 2.297 1.00 0.00 C ATOM 102 O LYS A 11 0.739 7.502 1.794 1.00 0.00 O ATOM 103 CB LYS A 11 2.653 7.968 4.232 1.00 0.00 C ATOM 104 CG LYS A 11 1.772 9.000 4.939 1.00 0.00 C ATOM 105 CD LYS A 11 1.899 10.350 4.234 1.00 0.00 C ATOM 106 CE LYS A 11 1.067 11.396 4.977 1.00 0.00 C ATOM 107 NZ LYS A 11 -0.364 10.981 4.983 1.00 0.00 N ATOM 0 H LYS A 11 3.346 5.635 4.756 1.00 0.00 H new ATOM 0 HA LYS A 11 0.830 6.814 4.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.456 7.644 4.895 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.124 8.415 3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.733 8.671 4.933 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.071 9.094 5.983 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.944 10.658 4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.559 10.266 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.429 11.505 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.173 12.368 4.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.966 11.808 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.521 10.265 4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.605 10.580 5.912 1.00 0.00 H new ATOM 121 N GLN A 12 2.362 6.042 1.560 1.00 0.00 N ATOM 122 CA GLN A 12 2.198 6.038 0.077 1.00 0.00 C ATOM 123 C GLN A 12 1.051 5.101 -0.307 1.00 0.00 C ATOM 124 O GLN A 12 0.164 5.457 -1.063 1.00 0.00 O ATOM 125 CB GLN A 12 3.493 5.554 -0.580 1.00 0.00 C ATOM 126 CG GLN A 12 4.555 6.653 -0.490 1.00 0.00 C ATOM 127 CD GLN A 12 4.573 7.454 -1.793 1.00 0.00 C ATOM 128 OE1 GLN A 12 3.546 7.658 -2.409 1.00 0.00 O ATOM 129 NE2 GLN A 12 5.706 7.922 -2.241 1.00 0.00 N ATOM 0 H GLN A 12 3.095 5.430 1.919 1.00 0.00 H new ATOM 0 HA GLN A 12 1.973 7.048 -0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.848 4.650 -0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.309 5.296 -1.623 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.341 7.312 0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.535 6.212 -0.308 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.569 7.751 -1.724 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.729 8.459 -3.108 1.00 0.00 H new ATOM 138 N CYS A 13 1.058 3.904 0.210 1.00 0.00 N ATOM 139 CA CYS A 13 -0.030 2.945 -0.119 1.00 0.00 C ATOM 140 C CYS A 13 -1.292 3.330 0.656 1.00 0.00 C ATOM 141 O CYS A 13 -2.348 2.760 0.464 1.00 0.00 O ATOM 142 CB CYS A 13 0.399 1.531 0.279 1.00 0.00 C ATOM 143 SG CYS A 13 0.989 0.643 -1.184 1.00 0.00 S ATOM 0 H CYS A 13 1.772 3.549 0.847 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.233 2.975 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.186 1.577 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.440 0.998 0.727 1.00 0.00 H new ATOM 148 N TYR A 14 -1.192 4.296 1.531 1.00 0.00 N ATOM 149 CA TYR A 14 -2.378 4.712 2.313 1.00 0.00 C ATOM 150 C TYR A 14 -3.399 5.370 1.378 1.00 0.00 C ATOM 151 O TYR A 14 -4.513 4.899 1.262 1.00 0.00 O ATOM 152 CB TYR A 14 -1.942 5.685 3.409 1.00 0.00 C ATOM 153 CG TYR A 14 -1.846 4.959 4.729 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.279 3.680 4.785 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.317 5.567 5.898 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.184 3.009 6.010 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.223 4.897 7.124 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.656 3.618 7.180 1.00 0.00 C ATOM 159 OH TYR A 14 -1.561 2.957 8.388 1.00 0.00 O ATOM 0 H TYR A 14 -0.336 4.812 1.733 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.843 3.844 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.978 6.125 3.155 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.656 6.505 3.486 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.915 3.211 3.883 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.753 6.554 5.855 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.747 2.022 6.053 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.588 5.366 8.026 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.933 3.520 9.099 1.00 0.00 H new ATOM 169 N PRO A 15 -2.989 6.427 0.716 1.00 0.00 N ATOM 170 CA PRO A 15 -3.858 7.140 -0.236 1.00 0.00 C ATOM 171 C PRO A 15 -4.023 6.364 -1.548 1.00 0.00 C ATOM 172 O PRO A 15 -5.106 6.276 -2.091 1.00 0.00 O ATOM 173 CB PRO A 15 -3.136 8.469 -0.465 1.00 0.00 C ATOM 174 CG PRO A 15 -1.662 8.267 -0.042 1.00 0.00 C ATOM 175 CD PRO A 15 -1.632 7.008 0.850 1.00 0.00 C ATOM 0 HA PRO A 15 -4.871 7.269 0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.199 8.766 -1.512 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.599 9.264 0.120 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.022 8.140 -0.915 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.291 9.136 0.501 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.865 6.306 0.521 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.409 7.261 1.887 1.00 0.00 H new ATOM 183 N HIS A 16 -2.967 5.807 -2.064 1.00 0.00 N ATOM 184 CA HIS A 16 -3.078 5.048 -3.342 1.00 0.00 C ATOM 185 C HIS A 16 -4.163 3.978 -3.209 1.00 0.00 C ATOM 186 O HIS A 16 -4.966 3.783 -4.100 1.00 0.00 O ATOM 187 CB HIS A 16 -1.741 4.378 -3.664 1.00 0.00 C ATOM 188 CG HIS A 16 -1.819 3.739 -5.023 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.218 4.442 -6.148 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.557 2.462 -5.451 1.00 0.00 C ATOM 191 CE1 HIS A 16 -2.184 3.592 -7.191 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.788 2.370 -6.821 1.00 0.00 N ATOM 0 H HIS A 16 -2.032 5.843 -1.659 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.340 5.736 -4.146 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.938 5.114 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.507 3.627 -2.909 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.222 1.651 -4.821 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.445 3.864 -8.203 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.679 1.548 -7.414 1.00 0.00 H new ATOM 200 N CYS A 17 -4.193 3.282 -2.107 1.00 0.00 N ATOM 201 CA CYS A 17 -5.228 2.226 -1.927 1.00 0.00 C ATOM 202 C CYS A 17 -6.543 2.865 -1.479 1.00 0.00 C ATOM 203 O CYS A 17 -7.610 2.320 -1.682 1.00 0.00 O ATOM 204 CB CYS A 17 -4.763 1.222 -0.872 1.00 0.00 C ATOM 205 SG CYS A 17 -4.798 -0.444 -1.580 1.00 0.00 S ATOM 0 H CYS A 17 -3.548 3.398 -1.325 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.381 1.709 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.755 1.467 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.409 1.271 0.004 1.00 0.00 H new ATOM 210 N LYS A 18 -6.478 4.018 -0.873 1.00 0.00 N ATOM 211 CA LYS A 18 -7.727 4.687 -0.415 1.00 0.00 C ATOM 212 C LYS A 18 -8.704 4.808 -1.588 1.00 0.00 C ATOM 213 O LYS A 18 -9.888 5.007 -1.402 1.00 0.00 O ATOM 214 CB LYS A 18 -7.395 6.081 0.116 1.00 0.00 C ATOM 215 CG LYS A 18 -8.595 6.631 0.888 1.00 0.00 C ATOM 216 CD LYS A 18 -8.238 7.993 1.485 1.00 0.00 C ATOM 217 CE LYS A 18 -8.451 7.958 2.999 1.00 0.00 C ATOM 218 NZ LYS A 18 -8.061 9.271 3.585 1.00 0.00 N ATOM 0 H LYS A 18 -5.615 4.525 -0.675 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.184 4.095 0.378 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.521 6.036 0.765 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.144 6.746 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.454 6.727 0.225 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.880 5.938 1.680 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.201 8.241 1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.856 8.771 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.495 7.742 3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.857 7.159 3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.205 9.248 4.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.059 9.459 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.646 10.024 3.170 1.00 0.00 H new ATOM 232 N LYS A 19 -8.220 4.691 -2.795 1.00 0.00 N ATOM 233 CA LYS A 19 -9.125 4.801 -3.972 1.00 0.00 C ATOM 234 C LYS A 19 -9.065 3.509 -4.791 1.00 0.00 C ATOM 235 O LYS A 19 -10.042 3.090 -5.377 1.00 0.00 O ATOM 236 CB LYS A 19 -8.687 5.981 -4.842 1.00 0.00 C ATOM 237 CG LYS A 19 -7.255 5.757 -5.331 1.00 0.00 C ATOM 238 CD LYS A 19 -6.853 6.898 -6.269 1.00 0.00 C ATOM 239 CE LYS A 19 -6.800 8.210 -5.483 1.00 0.00 C ATOM 240 NZ LYS A 19 -5.783 9.112 -6.092 1.00 0.00 N ATOM 0 H LYS A 19 -7.238 4.524 -3.015 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.147 4.962 -3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.360 6.087 -5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.746 6.908 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.572 5.712 -4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.182 4.802 -5.851 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.881 6.690 -6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.569 6.980 -7.087 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.778 8.690 -5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.549 8.012 -4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.746 10.004 -5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.850 8.653 -6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.041 9.310 -7.080 1.00 0.00 H new ATOM 254 N GLU A 20 -7.927 2.874 -4.834 1.00 0.00 N ATOM 255 CA GLU A 20 -7.810 1.611 -5.613 1.00 0.00 C ATOM 256 C GLU A 20 -8.824 0.595 -5.087 1.00 0.00 C ATOM 257 O GLU A 20 -9.561 -0.009 -5.840 1.00 0.00 O ATOM 258 CB GLU A 20 -6.397 1.044 -5.459 1.00 0.00 C ATOM 259 CG GLU A 20 -5.403 1.947 -6.189 1.00 0.00 C ATOM 260 CD GLU A 20 -4.871 1.223 -7.428 1.00 0.00 C ATOM 261 OE1 GLU A 20 -4.415 0.100 -7.283 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.929 1.803 -8.500 1.00 0.00 O ATOM 0 H GLU A 20 -7.074 3.175 -4.363 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.007 1.814 -6.666 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.134 0.975 -4.403 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.353 0.033 -5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.888 2.879 -6.479 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.579 2.209 -5.526 1.00 0.00 H new ATOM 269 N THR A 21 -8.867 0.405 -3.798 1.00 0.00 N ATOM 270 CA THR A 21 -9.833 -0.571 -3.222 1.00 0.00 C ATOM 271 C THR A 21 -10.709 0.129 -2.180 1.00 0.00 C ATOM 272 O THR A 21 -11.562 -0.478 -1.563 1.00 0.00 O ATOM 273 CB THR A 21 -9.064 -1.718 -2.560 1.00 0.00 C ATOM 274 OG1 THR A 21 -9.969 -2.530 -1.825 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.002 -1.149 -1.617 1.00 0.00 C ATOM 0 H THR A 21 -8.275 0.883 -3.119 1.00 0.00 H new ATOM 0 HA THR A 21 -10.465 -0.969 -4.016 1.00 0.00 H new ATOM 0 HB THR A 21 -8.577 -2.319 -3.328 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.075 -2.166 -0.921 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.456 -1.967 -1.147 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.308 -0.528 -2.183 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.484 -0.546 -0.848 1.00 0.00 H new ATOM 283 N GLY A 22 -10.511 1.404 -1.982 1.00 0.00 N ATOM 284 CA GLY A 22 -11.332 2.141 -0.988 1.00 0.00 C ATOM 285 C GLY A 22 -10.672 2.061 0.391 1.00 0.00 C ATOM 286 O GLY A 22 -10.783 2.965 1.194 1.00 0.00 O ATOM 0 H GLY A 22 -9.813 1.966 -2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.438 3.183 -1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.336 1.718 -0.946 1.00 0.00 H new ATOM 290 N TYR A 23 -9.989 0.987 0.671 1.00 0.00 N ATOM 291 CA TYR A 23 -9.327 0.851 1.998 1.00 0.00 C ATOM 292 C TYR A 23 -7.945 1.511 1.959 1.00 0.00 C ATOM 293 O TYR A 23 -7.065 1.048 1.262 1.00 0.00 O ATOM 294 CB TYR A 23 -9.154 -0.630 2.330 1.00 0.00 C ATOM 295 CG TYR A 23 -10.440 -1.368 2.052 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.629 -0.963 2.669 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.443 -2.459 1.175 1.00 0.00 C ATOM 298 CE1 TYR A 23 -12.822 -1.650 2.410 1.00 0.00 C ATOM 299 CE2 TYR A 23 -11.634 -3.146 0.916 1.00 0.00 C ATOM 300 CZ TYR A 23 -12.824 -2.742 1.534 1.00 0.00 C ATOM 301 OH TYR A 23 -13.998 -3.420 1.279 1.00 0.00 O ATOM 0 H TYR A 23 -9.860 0.197 0.038 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.945 1.335 2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.345 -1.054 1.735 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.875 -0.748 3.377 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.627 -0.121 3.345 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.525 -2.771 0.698 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.740 -1.337 2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.636 -3.988 0.239 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.824 -4.150 0.649 1.00 0.00 H new ATOM 311 N PRO A 24 -7.785 2.566 2.718 1.00 0.00 N ATOM 312 CA PRO A 24 -6.508 3.294 2.795 1.00 0.00 C ATOM 313 C PRO A 24 -5.531 2.538 3.699 1.00 0.00 C ATOM 314 O PRO A 24 -4.330 2.668 3.582 1.00 0.00 O ATOM 315 CB PRO A 24 -6.897 4.638 3.415 1.00 0.00 C ATOM 316 CG PRO A 24 -8.227 4.402 4.169 1.00 0.00 C ATOM 317 CD PRO A 24 -8.855 3.132 3.564 1.00 0.00 C ATOM 0 HA PRO A 24 -6.014 3.407 1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.122 4.991 4.095 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.017 5.401 2.646 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.050 4.276 5.237 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.894 5.256 4.055 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.162 2.431 4.340 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.743 3.367 2.978 1.00 0.00 H new ATOM 325 N ASN A 25 -6.039 1.746 4.604 1.00 0.00 N ATOM 326 CA ASN A 25 -5.144 0.983 5.515 1.00 0.00 C ATOM 327 C ASN A 25 -4.273 0.027 4.699 1.00 0.00 C ATOM 328 O ASN A 25 -4.638 -1.106 4.457 1.00 0.00 O ATOM 329 CB ASN A 25 -5.990 0.183 6.508 1.00 0.00 C ATOM 330 CG ASN A 25 -6.680 1.141 7.480 1.00 0.00 C ATOM 331 OD1 ASN A 25 -7.470 1.971 7.074 1.00 0.00 O ATOM 332 ND2 ASN A 25 -6.414 1.061 8.755 1.00 0.00 N ATOM 0 H ASN A 25 -7.037 1.595 4.751 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.504 1.678 6.059 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.734 -0.408 5.974 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.360 -0.517 7.057 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.869 1.695 9.412 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.751 0.364 9.095 1.00 0.00 H new ATOM 339 N ALA A 26 -3.122 0.473 4.272 1.00 0.00 N ATOM 340 CA ALA A 26 -2.232 -0.414 3.472 1.00 0.00 C ATOM 341 C ALA A 26 -0.816 -0.377 4.050 1.00 0.00 C ATOM 342 O ALA A 26 -0.289 0.673 4.361 1.00 0.00 O ATOM 343 CB ALA A 26 -2.203 0.066 2.020 1.00 0.00 C ATOM 0 H ALA A 26 -2.761 1.412 4.443 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.612 -1.435 3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.552 -0.583 1.435 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.211 0.036 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.826 1.088 1.982 1.00 0.00 H new ATOM 349 N LYS A 27 -0.197 -1.516 4.192 1.00 0.00 N ATOM 350 CA LYS A 27 1.185 -1.551 4.748 1.00 0.00 C ATOM 351 C LYS A 27 2.193 -1.607 3.597 1.00 0.00 C ATOM 352 O LYS A 27 1.828 -1.740 2.446 1.00 0.00 O ATOM 353 CB LYS A 27 1.345 -2.790 5.632 1.00 0.00 C ATOM 354 CG LYS A 27 0.713 -2.524 7.001 1.00 0.00 C ATOM 355 CD LYS A 27 0.354 -3.853 7.666 1.00 0.00 C ATOM 356 CE LYS A 27 1.599 -4.445 8.328 1.00 0.00 C ATOM 357 NZ LYS A 27 1.746 -3.886 9.703 1.00 0.00 N ATOM 0 H LYS A 27 -0.589 -2.425 3.947 1.00 0.00 H new ATOM 0 HA LYS A 27 1.364 -0.656 5.344 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.869 -3.650 5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.401 -3.033 5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.406 -1.966 7.631 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.180 -1.909 6.888 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.428 -3.700 8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.042 -4.547 6.925 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.518 -5.531 8.372 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.484 -4.215 7.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.593 -4.289 10.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.841 -2.852 9.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.906 -4.127 10.267 1.00 0.00 H new ATOM 371 N CYS A 28 3.459 -1.505 3.896 1.00 0.00 N ATOM 372 CA CYS A 28 4.487 -1.554 2.818 1.00 0.00 C ATOM 373 C CYS A 28 5.666 -2.412 3.279 1.00 0.00 C ATOM 374 O CYS A 28 6.012 -2.435 4.444 1.00 0.00 O ATOM 375 CB CYS A 28 4.979 -0.137 2.512 1.00 0.00 C ATOM 376 SG CYS A 28 3.895 0.626 1.277 1.00 0.00 S ATOM 0 H CYS A 28 3.826 -1.390 4.841 1.00 0.00 H new ATOM 0 HA CYS A 28 4.048 -1.987 1.919 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.987 0.461 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.004 -0.168 2.142 1.00 0.00 H new ATOM 381 N MET A 29 6.287 -3.119 2.374 1.00 0.00 N ATOM 382 CA MET A 29 7.443 -3.977 2.762 1.00 0.00 C ATOM 383 C MET A 29 8.598 -3.741 1.788 1.00 0.00 C ATOM 384 O MET A 29 8.593 -2.796 1.025 1.00 0.00 O ATOM 385 CB MET A 29 7.024 -5.447 2.712 1.00 0.00 C ATOM 386 CG MET A 29 6.049 -5.739 3.852 1.00 0.00 C ATOM 387 SD MET A 29 5.892 -7.529 4.070 1.00 0.00 S ATOM 388 CE MET A 29 5.107 -7.880 2.479 1.00 0.00 C ATOM 0 H MET A 29 6.044 -3.140 1.384 1.00 0.00 H new ATOM 0 HA MET A 29 7.763 -3.725 3.773 1.00 0.00 H new ATOM 0 HB2 MET A 29 6.556 -5.670 1.753 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.901 -6.089 2.796 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.404 -5.279 4.775 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.075 -5.302 3.632 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.600 -8.844 2.528 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.381 -7.100 2.252 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.866 -7.908 1.697 1.00 0.00 H new ATOM 398 N ASN A 30 9.589 -4.591 1.808 1.00 0.00 N ATOM 399 CA ASN A 30 10.740 -4.411 0.879 1.00 0.00 C ATOM 400 C ASN A 30 10.220 -4.215 -0.546 1.00 0.00 C ATOM 401 O ASN A 30 10.023 -5.163 -1.281 1.00 0.00 O ATOM 402 CB ASN A 30 11.636 -5.652 0.927 1.00 0.00 C ATOM 403 CG ASN A 30 10.777 -6.897 1.154 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.703 -7.018 0.599 1.00 0.00 O ATOM 405 ND2 ASN A 30 11.207 -7.836 1.953 1.00 0.00 N ATOM 0 H ASN A 30 9.651 -5.400 2.426 1.00 0.00 H new ATOM 0 HA ASN A 30 11.315 -3.536 1.181 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.193 -5.747 -0.005 1.00 0.00 H new ATOM 0 HB3 ASN A 30 12.369 -5.553 1.727 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.641 -8.670 2.111 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.109 -7.735 2.419 1.00 0.00 H new ATOM 412 N ARG A 31 9.992 -2.993 -0.943 1.00 0.00 N ATOM 413 CA ARG A 31 9.484 -2.740 -2.321 1.00 0.00 C ATOM 414 C ARG A 31 8.191 -3.528 -2.541 1.00 0.00 C ATOM 415 O ARG A 31 7.990 -4.131 -3.577 1.00 0.00 O ATOM 416 CB ARG A 31 10.532 -3.188 -3.341 1.00 0.00 C ATOM 417 CG ARG A 31 10.618 -2.161 -4.472 1.00 0.00 C ATOM 418 CD ARG A 31 12.004 -1.516 -4.469 1.00 0.00 C ATOM 419 NE ARG A 31 11.932 -0.177 -5.118 1.00 0.00 N ATOM 420 CZ ARG A 31 12.879 0.697 -4.915 1.00 0.00 C ATOM 421 NH1 ARG A 31 12.859 1.445 -3.846 1.00 0.00 N ATOM 422 NH2 ARG A 31 13.848 0.823 -5.781 1.00 0.00 N ATOM 0 H ARG A 31 10.135 -2.159 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 31 9.287 -1.675 -2.445 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.503 -3.294 -2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.268 -4.166 -3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.432 -2.644 -5.431 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.850 -1.398 -4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.368 -1.417 -3.446 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.713 -2.151 -5.000 1.00 0.00 H new ATOM 0 HE ARG A 31 11.143 0.056 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.103 1.346 -3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.600 2.128 -3.688 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.865 0.238 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.588 1.506 -5.622 1.00 0.00 H new ATOM 436 N LYS A 32 7.312 -3.530 -1.576 1.00 0.00 N ATOM 437 CA LYS A 32 6.034 -4.280 -1.734 1.00 0.00 C ATOM 438 C LYS A 32 4.902 -3.507 -1.054 1.00 0.00 C ATOM 439 O LYS A 32 5.127 -2.516 -0.390 1.00 0.00 O ATOM 440 CB LYS A 32 6.172 -5.660 -1.088 1.00 0.00 C ATOM 441 CG LYS A 32 6.540 -6.688 -2.160 1.00 0.00 C ATOM 442 CD LYS A 32 5.490 -7.802 -2.182 1.00 0.00 C ATOM 443 CE LYS A 32 6.059 -9.023 -2.905 1.00 0.00 C ATOM 444 NZ LYS A 32 5.607 -9.015 -4.325 1.00 0.00 N ATOM 0 H LYS A 32 7.424 -3.045 -0.686 1.00 0.00 H new ATOM 0 HA LYS A 32 5.807 -4.396 -2.794 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.938 -5.636 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.237 -5.942 -0.603 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.595 -6.207 -3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.525 -7.107 -1.955 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.205 -8.068 -1.164 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.587 -7.456 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.148 -9.012 -2.859 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.729 -9.937 -2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.994 -9.845 -4.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.568 -9.045 -4.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.943 -8.148 -4.791 1.00 0.00 H new ATOM 458 N CYS A 33 3.685 -3.950 -1.217 1.00 0.00 N ATOM 459 CA CYS A 33 2.543 -3.236 -0.580 1.00 0.00 C ATOM 460 C CYS A 33 1.438 -4.236 -0.232 1.00 0.00 C ATOM 461 O CYS A 33 0.979 -4.987 -1.070 1.00 0.00 O ATOM 462 CB CYS A 33 1.995 -2.187 -1.549 1.00 0.00 C ATOM 463 SG CYS A 33 0.625 -1.301 -0.766 1.00 0.00 S ATOM 0 H CYS A 33 3.433 -4.774 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 33 2.886 -2.747 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.783 -1.487 -1.828 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.655 -2.667 -2.467 1.00 0.00 H new ATOM 468 N LYS A 34 1.005 -4.248 1.000 1.00 0.00 N ATOM 469 CA LYS A 34 -0.073 -5.195 1.407 1.00 0.00 C ATOM 470 C LYS A 34 -1.284 -4.398 1.895 1.00 0.00 C ATOM 471 O LYS A 34 -1.435 -4.137 3.072 1.00 0.00 O ATOM 472 CB LYS A 34 0.435 -6.093 2.537 1.00 0.00 C ATOM 473 CG LYS A 34 0.567 -7.529 2.027 1.00 0.00 C ATOM 474 CD LYS A 34 1.147 -8.411 3.134 1.00 0.00 C ATOM 475 CE LYS A 34 1.148 -9.871 2.678 1.00 0.00 C ATOM 476 NZ LYS A 34 1.712 -10.726 3.760 1.00 0.00 N ATOM 0 H LYS A 34 1.352 -3.642 1.743 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.359 -5.813 0.555 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.399 -5.733 2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.253 -6.057 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.407 -7.908 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.213 -7.557 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.162 -8.093 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.558 -8.304 4.045 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.133 -10.190 2.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.739 -9.979 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.714 -11.719 3.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.686 -10.426 3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.130 -10.630 4.617 1.00 0.00 H new ATOM 490 N CYS A 35 -2.147 -4.009 0.999 1.00 0.00 N ATOM 491 CA CYS A 35 -3.347 -3.225 1.407 1.00 0.00 C ATOM 492 C CYS A 35 -4.237 -4.074 2.317 1.00 0.00 C ATOM 493 O CYS A 35 -3.972 -5.236 2.558 1.00 0.00 O ATOM 494 CB CYS A 35 -4.131 -2.817 0.162 1.00 0.00 C ATOM 495 SG CYS A 35 -3.305 -1.417 -0.635 1.00 0.00 S ATOM 0 H CYS A 35 -2.074 -4.200 -0.000 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.029 -2.334 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.198 -3.656 -0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.151 -2.545 0.434 1.00 0.00 H new ATOM 500 N PHE A 36 -5.292 -3.498 2.828 1.00 0.00 N ATOM 501 CA PHE A 36 -6.203 -4.264 3.726 1.00 0.00 C ATOM 502 C PHE A 36 -7.382 -4.807 2.918 1.00 0.00 C ATOM 503 O PHE A 36 -8.518 -4.745 3.342 1.00 0.00 O ATOM 504 CB PHE A 36 -6.726 -3.337 4.825 1.00 0.00 C ATOM 505 CG PHE A 36 -5.731 -3.287 5.960 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.360 -3.350 5.690 1.00 0.00 C ATOM 507 CD2 PHE A 36 -6.180 -3.179 7.282 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.437 -3.305 6.740 1.00 0.00 C ATOM 509 CE2 PHE A 36 -5.256 -3.133 8.333 1.00 0.00 C ATOM 510 CZ PHE A 36 -3.884 -3.196 8.062 1.00 0.00 C ATOM 0 H PHE A 36 -5.562 -2.529 2.662 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.658 -5.095 4.174 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.887 -2.336 4.425 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.690 -3.694 5.188 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.014 -3.433 4.670 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.239 -3.131 7.491 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.379 -3.354 6.531 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.602 -3.049 9.353 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.171 -3.161 8.872 1.00 0.00 H new ATOM 520 N GLY A 37 -7.123 -5.339 1.755 1.00 0.00 N ATOM 521 CA GLY A 37 -8.232 -5.885 0.923 1.00 0.00 C ATOM 522 C GLY A 37 -7.891 -5.725 -0.559 1.00 0.00 C ATOM 523 O GLY A 37 -8.621 -5.111 -1.311 1.00 0.00 O ATOM 0 H GLY A 37 -6.192 -5.419 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -8.392 -6.937 1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.161 -5.363 1.151 1.00 0.00 H new ATOM 527 N ARG A 38 -6.786 -6.272 -0.986 1.00 0.00 N ATOM 528 CA ARG A 38 -6.402 -6.150 -2.416 1.00 0.00 C ATOM 529 C ARG A 38 -7.336 -7.010 -3.270 1.00 0.00 C ATOM 530 O ARG A 38 -7.843 -6.501 -4.256 1.00 0.00 O ATOM 531 CB ARG A 38 -4.960 -6.624 -2.601 1.00 0.00 C ATOM 532 CG ARG A 38 -4.241 -5.700 -3.585 1.00 0.00 C ATOM 533 CD ARG A 38 -3.292 -6.523 -4.458 1.00 0.00 C ATOM 534 NE ARG A 38 -3.819 -6.578 -5.851 1.00 0.00 N ATOM 535 CZ ARG A 38 -3.247 -7.347 -6.736 1.00 0.00 C ATOM 536 NH1 ARG A 38 -2.074 -7.866 -6.489 1.00 0.00 N ATOM 537 NH2 ARG A 38 -3.844 -7.597 -7.869 1.00 0.00 N ATOM 538 OXT ARG A 38 -7.529 -8.163 -2.924 1.00 0.00 O ATOM 0 H ARG A 38 -6.134 -6.798 -0.404 1.00 0.00 H new ATOM 0 HA ARG A 38 -6.483 -5.108 -2.726 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -4.441 -6.626 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.948 -7.649 -2.973 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -4.968 -5.180 -4.209 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.683 -4.937 -3.042 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.297 -6.078 -4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.193 -7.531 -4.055 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.628 -6.014 -6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.606 -7.670 -5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.626 -8.467 -7.181 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.759 -7.191 -8.064 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.395 -8.198 -8.560 1.00 0.00 H new TER 552 ARG A 38