USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 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 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -122:sc= -3.03! (180deg=-7.26!) USER MOD Single : A 20 GLN :FLIP amide:sc= -1.29 F(o=-2.5!,f=-1.3) USER MOD Single : A 23 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0334 USER MOD Single : A 28 LYS NZ :NH3+ -160:sc= -0.0884 (180deg=-0.724) USER MOD Single : A 30 MET CE :methyl -159:sc= -0.0998 (180deg=-1.01) USER MOD Single : A 31 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0985) USER MOD Single : A 35 LYS NZ :NH3+ -144:sc= -0.967 (180deg=-2.59!) USER MOD Single : A 37 TYR OH : rot -150:sc= -4.43! USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -0.973 2.017 5.452 1.00 0.00 N ATOM 37 CA ILE A 3 -1.394 2.954 6.514 1.00 0.00 C ATOM 38 C ILE A 3 -1.563 2.195 7.833 1.00 0.00 C ATOM 39 O ILE A 3 -1.874 1.021 7.848 1.00 0.00 O ATOM 40 CB ILE A 3 -2.714 3.594 6.099 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.856 2.590 6.274 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.625 4.010 4.630 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.183 3.259 5.908 1.00 0.00 C ATOM 0 HA ILE A 3 -0.640 3.728 6.655 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.907 4.467 6.722 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.689 1.719 5.641 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.887 2.234 7.304 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.565 4.469 4.324 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.813 4.726 4.503 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.433 3.131 4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.997 2.545 6.032 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.350 4.117 6.560 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.148 3.593 4.871 1.00 0.00 H new ATOM 55 N ASN A 4 -1.356 2.854 8.941 1.00 0.00 N ATOM 56 CA ASN A 4 -1.501 2.164 10.256 1.00 0.00 C ATOM 57 C ASN A 4 -2.964 2.216 10.703 1.00 0.00 C ATOM 58 O ASN A 4 -3.273 2.614 11.808 1.00 0.00 O ATOM 59 CB ASN A 4 -0.621 2.860 11.296 1.00 0.00 C ATOM 60 CG ASN A 4 0.813 2.344 11.173 1.00 0.00 C ATOM 61 OD1 ASN A 4 1.363 2.291 10.091 1.00 0.00 O ATOM 62 ND2 ASN A 4 1.446 1.954 12.246 1.00 0.00 N ATOM 0 H ASN A 4 -1.093 3.838 8.993 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.191 1.124 10.157 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.645 3.939 11.146 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -1.003 2.669 12.299 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.402 1.605 12.176 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.985 1.998 13.155 1.00 0.00 H new ATOM 69 N VAL A 5 -3.864 1.811 9.852 1.00 0.00 N ATOM 70 CA VAL A 5 -5.307 1.829 10.222 1.00 0.00 C ATOM 71 C VAL A 5 -5.840 0.396 10.236 1.00 0.00 C ATOM 72 O VAL A 5 -5.327 -0.471 9.557 1.00 0.00 O ATOM 73 CB VAL A 5 -6.086 2.652 9.195 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.588 2.477 9.429 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.715 4.129 9.339 1.00 0.00 C ATOM 0 H VAL A 5 -3.662 1.467 8.913 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.427 2.275 11.209 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.835 2.310 8.191 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.141 3.064 8.696 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.852 1.425 9.325 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.842 2.817 10.433 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.270 4.716 8.607 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.965 4.471 10.343 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.646 4.254 9.169 1.00 0.00 H new ATOM 85 N LYS A 6 -6.859 0.135 11.006 1.00 0.00 N ATOM 86 CA LYS A 6 -7.415 -1.237 11.064 1.00 0.00 C ATOM 87 C LYS A 6 -8.659 -1.325 10.179 1.00 0.00 C ATOM 88 O LYS A 6 -9.288 -0.332 9.872 1.00 0.00 O ATOM 89 CB LYS A 6 -7.783 -1.559 12.506 1.00 0.00 C ATOM 90 CG LYS A 6 -8.846 -0.575 12.999 1.00 0.00 C ATOM 91 CD LYS A 6 -9.239 -0.929 14.435 1.00 0.00 C ATOM 92 CE LYS A 6 -10.760 -0.849 14.585 1.00 0.00 C ATOM 93 NZ LYS A 6 -11.100 0.136 15.651 1.00 0.00 N ATOM 0 H LYS A 6 -7.330 0.819 11.599 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.675 -1.952 10.706 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.158 -2.580 12.576 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.898 -1.500 13.139 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.462 0.444 12.956 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.721 -0.613 12.351 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.891 -1.932 14.681 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.758 -0.245 15.134 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.215 -0.551 13.640 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.164 -1.829 14.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.133 0.192 15.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.677 -0.167 16.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.727 1.071 15.391 1.00 0.00 H new ATOM 107 N CYS A 7 -9.011 -2.508 9.755 1.00 0.00 N ATOM 108 CA CYS A 7 -10.202 -2.663 8.875 1.00 0.00 C ATOM 109 C CYS A 7 -10.765 -4.074 8.986 1.00 0.00 C ATOM 110 O CYS A 7 -10.082 -5.005 9.361 1.00 0.00 O ATOM 111 CB CYS A 7 -9.779 -2.425 7.431 1.00 0.00 C ATOM 112 SG CYS A 7 -8.206 -3.259 7.138 1.00 0.00 S ATOM 0 H CYS A 7 -8.524 -3.375 9.981 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.964 -1.946 9.181 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.539 -2.804 6.748 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.681 -1.357 7.238 1.00 0.00 H new ATOM 117 N THR A 8 -11.998 -4.240 8.615 1.00 0.00 N ATOM 118 CA THR A 8 -12.612 -5.588 8.640 1.00 0.00 C ATOM 119 C THR A 8 -12.767 -6.058 7.192 1.00 0.00 C ATOM 120 O THR A 8 -13.139 -7.182 6.922 1.00 0.00 O ATOM 121 CB THR A 8 -13.984 -5.520 9.316 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.844 -4.684 8.556 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.831 -4.948 10.727 1.00 0.00 C ATOM 0 H THR A 8 -12.612 -3.492 8.293 1.00 0.00 H new ATOM 0 HA THR A 8 -11.986 -6.283 9.200 1.00 0.00 H new ATOM 0 HB THR A 8 -14.410 -6.522 9.376 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.723 -4.641 8.987 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.808 -4.900 11.208 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.171 -5.590 11.310 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.405 -3.946 10.669 1.00 0.00 H new ATOM 131 N SER A 9 -12.473 -5.188 6.259 1.00 0.00 N ATOM 132 CA SER A 9 -12.584 -5.550 4.819 1.00 0.00 C ATOM 133 C SER A 9 -11.871 -4.473 3.999 1.00 0.00 C ATOM 134 O SER A 9 -11.972 -3.302 4.307 1.00 0.00 O ATOM 135 CB SER A 9 -14.058 -5.613 4.414 1.00 0.00 C ATOM 136 OG SER A 9 -14.660 -4.344 4.631 1.00 0.00 O ATOM 0 H SER A 9 -12.158 -4.234 6.438 1.00 0.00 H new ATOM 0 HA SER A 9 -12.129 -6.524 4.640 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.147 -5.896 3.365 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.574 -6.377 4.995 1.00 0.00 H new ATOM 0 HG SER A 9 -15.604 -4.381 4.371 1.00 0.00 H new ATOM 142 N PRO A 10 -11.168 -4.893 2.983 1.00 0.00 N ATOM 143 CA PRO A 10 -10.433 -3.960 2.118 1.00 0.00 C ATOM 144 C PRO A 10 -11.410 -2.979 1.469 1.00 0.00 C ATOM 145 O PRO A 10 -11.017 -1.965 0.927 1.00 0.00 O ATOM 146 CB PRO A 10 -9.753 -4.849 1.068 1.00 0.00 C ATOM 147 CG PRO A 10 -10.141 -6.317 1.374 1.00 0.00 C ATOM 148 CD PRO A 10 -11.049 -6.313 2.613 1.00 0.00 C ATOM 0 HA PRO A 10 -9.704 -3.360 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.074 -4.570 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.671 -4.724 1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.658 -6.761 0.523 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.250 -6.918 1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.024 -6.748 2.391 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.616 -6.899 3.424 1.00 0.00 H new ATOM 156 N LYS A 11 -12.683 -3.267 1.530 1.00 0.00 N ATOM 157 CA LYS A 11 -13.687 -2.346 0.928 1.00 0.00 C ATOM 158 C LYS A 11 -13.819 -1.101 1.808 1.00 0.00 C ATOM 159 O LYS A 11 -13.907 0.009 1.320 1.00 0.00 O ATOM 160 CB LYS A 11 -15.041 -3.054 0.840 1.00 0.00 C ATOM 161 CG LYS A 11 -15.969 -2.271 -0.093 1.00 0.00 C ATOM 162 CD LYS A 11 -17.359 -2.908 -0.081 1.00 0.00 C ATOM 163 CE LYS A 11 -18.401 -1.851 0.288 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.454 -2.468 1.143 1.00 0.00 N ATOM 0 H LYS A 11 -13.070 -4.101 1.971 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.365 -2.056 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.908 -4.070 0.469 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.487 -3.133 1.831 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.031 -1.231 0.227 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.567 -2.269 -1.106 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.585 -3.331 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.388 -3.729 0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.925 -1.025 0.817 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -18.848 -1.435 -0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -20.163 -1.749 1.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.915 -3.242 0.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.021 -2.844 2.010 1.00 0.00 H new ATOM 178 N GLN A 12 -13.828 -1.275 3.103 1.00 0.00 N ATOM 179 CA GLN A 12 -13.946 -0.103 4.013 1.00 0.00 C ATOM 180 C GLN A 12 -12.618 0.654 4.036 1.00 0.00 C ATOM 181 O GLN A 12 -12.492 1.694 4.651 1.00 0.00 O ATOM 182 CB GLN A 12 -14.278 -0.587 5.424 1.00 0.00 C ATOM 183 CG GLN A 12 -15.699 -1.148 5.445 1.00 0.00 C ATOM 184 CD GLN A 12 -16.573 -0.293 6.364 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.447 0.416 5.905 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.374 -0.330 7.654 1.00 0.00 N ATOM 0 H GLN A 12 -13.759 -2.180 3.568 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.738 0.557 3.659 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.568 -1.353 5.734 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.189 0.236 6.133 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.113 -1.156 4.437 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.688 -2.181 5.794 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -15.641 -0.925 8.040 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -16.952 0.236 8.276 1.00 0.00 H new ATOM 195 N CYS A 13 -11.622 0.128 3.379 1.00 0.00 N ATOM 196 CA CYS A 13 -10.296 0.795 3.365 1.00 0.00 C ATOM 197 C CYS A 13 -10.202 1.746 2.172 1.00 0.00 C ATOM 198 O CYS A 13 -9.415 2.668 2.163 1.00 0.00 O ATOM 199 CB CYS A 13 -9.220 -0.277 3.247 1.00 0.00 C ATOM 200 SG CYS A 13 -9.113 -1.181 4.810 1.00 0.00 S ATOM 0 H CYS A 13 -11.673 -0.742 2.848 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.160 1.369 4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.458 -0.961 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.259 0.179 3.010 1.00 0.00 H new ATOM 205 N LEU A 14 -10.988 1.520 1.159 1.00 0.00 N ATOM 206 CA LEU A 14 -10.950 2.384 -0.032 1.00 0.00 C ATOM 207 C LEU A 14 -11.464 3.803 0.264 1.00 0.00 C ATOM 208 O LEU A 14 -10.862 4.763 -0.169 1.00 0.00 O ATOM 209 CB LEU A 14 -11.808 1.736 -1.090 1.00 0.00 C ATOM 210 CG LEU A 14 -10.978 0.665 -1.772 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.400 -0.705 -1.263 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.195 0.750 -3.272 1.00 0.00 C ATOM 0 H LEU A 14 -11.664 0.758 1.113 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.918 2.488 -0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.701 1.299 -0.642 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.145 2.477 -1.815 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.922 0.816 -1.549 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.804 -1.475 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.244 -0.757 -0.185 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.455 -0.867 -1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.601 -0.017 -3.770 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.250 0.595 -3.496 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.889 1.734 -3.629 1.00 0.00 H new ATOM 224 N PRO A 15 -12.570 3.909 0.968 1.00 0.00 N ATOM 225 CA PRO A 15 -13.159 5.225 1.283 1.00 0.00 C ATOM 226 C PRO A 15 -12.152 6.116 2.023 1.00 0.00 C ATOM 227 O PRO A 15 -11.893 7.225 1.597 1.00 0.00 O ATOM 228 CB PRO A 15 -14.383 4.916 2.156 1.00 0.00 C ATOM 229 CG PRO A 15 -14.513 3.374 2.248 1.00 0.00 C ATOM 230 CD PRO A 15 -13.318 2.754 1.503 1.00 0.00 C ATOM 0 HA PRO A 15 -13.436 5.775 0.384 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.265 5.351 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.283 5.351 1.722 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.521 3.053 3.290 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.452 3.043 1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.699 2.158 2.174 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.650 2.092 0.703 1.00 0.00 H new ATOM 238 N PRO A 16 -11.607 5.615 3.102 1.00 0.00 N ATOM 239 CA PRO A 16 -10.621 6.370 3.895 1.00 0.00 C ATOM 240 C PRO A 16 -9.361 6.590 3.060 1.00 0.00 C ATOM 241 O PRO A 16 -8.799 7.667 3.016 1.00 0.00 O ATOM 242 CB PRO A 16 -10.309 5.467 5.096 1.00 0.00 C ATOM 243 CG PRO A 16 -11.100 4.146 4.911 1.00 0.00 C ATOM 244 CD PRO A 16 -11.920 4.269 3.617 1.00 0.00 C ATOM 0 HA PRO A 16 -10.988 7.349 4.204 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.239 5.267 5.156 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.595 5.957 6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.419 3.297 4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.756 3.970 5.764 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.645 3.496 2.899 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.987 4.158 3.812 1.00 0.00 H new ATOM 252 N CYS A 17 -8.920 5.559 2.400 1.00 0.00 N ATOM 253 CA CYS A 17 -7.697 5.656 1.557 1.00 0.00 C ATOM 254 C CYS A 17 -7.960 6.573 0.360 1.00 0.00 C ATOM 255 O CYS A 17 -7.043 7.030 -0.295 1.00 0.00 O ATOM 256 CB CYS A 17 -7.338 4.262 1.045 1.00 0.00 C ATOM 257 SG CYS A 17 -5.697 4.304 0.287 1.00 0.00 S ATOM 0 H CYS A 17 -9.361 4.639 2.408 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.879 6.064 2.151 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.353 3.546 1.867 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.078 3.928 0.318 1.00 0.00 H new ATOM 262 N LYS A 18 -9.200 6.839 0.061 1.00 0.00 N ATOM 263 CA LYS A 18 -9.514 7.716 -1.100 1.00 0.00 C ATOM 264 C LYS A 18 -9.478 9.181 -0.661 1.00 0.00 C ATOM 265 O LYS A 18 -9.517 10.084 -1.474 1.00 0.00 O ATOM 266 CB LYS A 18 -10.902 7.365 -1.639 1.00 0.00 C ATOM 267 CG LYS A 18 -11.298 8.351 -2.734 1.00 0.00 C ATOM 268 CD LYS A 18 -12.503 7.800 -3.498 1.00 0.00 C ATOM 269 CE LYS A 18 -12.199 6.381 -3.982 1.00 0.00 C ATOM 270 NZ LYS A 18 -13.213 5.976 -4.997 1.00 0.00 N ATOM 0 H LYS A 18 -10.010 6.487 0.571 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.774 7.563 -1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.902 6.349 -2.035 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.633 7.392 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.542 9.319 -2.297 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.462 8.510 -3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.383 7.795 -2.855 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.733 8.443 -4.347 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.199 6.339 -4.414 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.213 5.687 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.696 5.112 -4.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.910 6.739 -5.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.741 5.795 -5.906 1.00 0.00 H new ATOM 284 N ALA A 19 -9.394 9.423 0.618 1.00 0.00 N ATOM 285 CA ALA A 19 -9.346 10.829 1.106 1.00 0.00 C ATOM 286 C ALA A 19 -7.884 11.255 1.258 1.00 0.00 C ATOM 287 O ALA A 19 -7.576 12.239 1.900 1.00 0.00 O ATOM 288 CB ALA A 19 -10.052 10.926 2.460 1.00 0.00 C ATOM 0 H ALA A 19 -9.357 8.709 1.345 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.847 11.483 0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.016 11.956 2.816 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.091 10.616 2.352 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.552 10.276 3.178 1.00 0.00 H new ATOM 294 N GLN A 20 -6.980 10.516 0.672 1.00 0.00 N ATOM 295 CA GLN A 20 -5.536 10.870 0.781 1.00 0.00 C ATOM 296 C GLN A 20 -4.973 11.167 -0.612 1.00 0.00 C ATOM 297 O GLN A 20 -4.490 12.250 -0.879 1.00 0.00 O ATOM 298 CB GLN A 20 -4.770 9.698 1.399 1.00 0.00 C ATOM 299 CG GLN A 20 -3.447 10.200 1.981 1.00 0.00 C ATOM 300 CD GLN A 20 -2.328 9.221 1.621 1.00 0.00 C ATOM 301 OE1 GLN A 20 -2.488 7.948 1.862 1.00 0.00 O flip ATOM 302 NE2 GLN A 20 -1.298 9.617 1.115 1.00 0.00 N flip ATOM 0 H GLN A 20 -7.180 9.681 0.122 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.426 11.752 1.412 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.369 9.231 2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.581 8.935 0.644 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.218 11.191 1.589 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.527 10.296 3.064 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.172 10.611 0.926 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.559 8.955 0.879 1.00 0.00 H new ATOM 311 N PHE A 21 -5.031 10.213 -1.502 1.00 0.00 N ATOM 312 CA PHE A 21 -4.500 10.440 -2.875 1.00 0.00 C ATOM 313 C PHE A 21 -5.600 11.059 -3.735 1.00 0.00 C ATOM 314 O PHE A 21 -5.525 12.198 -4.150 1.00 0.00 O ATOM 315 CB PHE A 21 -4.096 9.101 -3.499 1.00 0.00 C ATOM 316 CG PHE A 21 -3.358 8.253 -2.493 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.076 7.482 -1.573 1.00 0.00 C ATOM 318 CD2 PHE A 21 -1.960 8.225 -2.488 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.399 6.684 -0.646 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.280 7.427 -1.560 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.000 6.657 -0.639 1.00 0.00 C ATOM 0 H PHE A 21 -5.424 9.286 -1.336 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.635 11.101 -2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.983 8.573 -3.848 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.465 9.274 -4.371 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.156 7.503 -1.579 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.405 8.819 -3.199 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.955 6.089 0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.200 7.406 -1.555 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.476 6.042 0.077 1.00 0.00 H new ATOM 331 N GLY A 22 -6.622 10.297 -4.005 1.00 0.00 N ATOM 332 CA GLY A 22 -7.748 10.794 -4.839 1.00 0.00 C ATOM 333 C GLY A 22 -8.742 9.650 -5.030 1.00 0.00 C ATOM 334 O GLY A 22 -8.646 8.627 -4.382 1.00 0.00 O ATOM 0 H GLY A 22 -6.725 9.337 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.233 11.642 -4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.381 11.144 -5.804 1.00 0.00 H new ATOM 338 N GLN A 23 -9.692 9.804 -5.907 1.00 0.00 N ATOM 339 CA GLN A 23 -10.679 8.709 -6.121 1.00 0.00 C ATOM 340 C GLN A 23 -9.996 7.522 -6.804 1.00 0.00 C ATOM 341 O GLN A 23 -10.589 6.480 -6.997 1.00 0.00 O ATOM 342 CB GLN A 23 -11.826 9.217 -6.997 1.00 0.00 C ATOM 343 CG GLN A 23 -12.995 8.231 -6.929 1.00 0.00 C ATOM 344 CD GLN A 23 -13.820 8.326 -8.215 1.00 0.00 C ATOM 345 OE1 GLN A 23 -13.275 8.442 -9.294 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.122 8.279 -8.144 1.00 0.00 N ATOM 0 H GLN A 23 -9.829 10.635 -6.482 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.075 8.388 -5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.147 10.202 -6.659 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.489 9.328 -8.028 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.621 7.216 -6.799 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.622 8.453 -6.065 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.580 8.182 -7.238 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.682 8.340 -8.995 1.00 0.00 H new ATOM 355 N SER A 24 -8.754 7.670 -7.170 1.00 0.00 N ATOM 356 CA SER A 24 -8.033 6.555 -7.838 1.00 0.00 C ATOM 357 C SER A 24 -7.229 5.767 -6.801 1.00 0.00 C ATOM 358 O SER A 24 -6.673 4.728 -7.098 1.00 0.00 O ATOM 359 CB SER A 24 -7.085 7.127 -8.890 1.00 0.00 C ATOM 360 OG SER A 24 -6.389 8.238 -8.342 1.00 0.00 O ATOM 0 H SER A 24 -8.206 8.520 -7.034 1.00 0.00 H new ATOM 0 HA SER A 24 -8.753 5.890 -8.315 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.377 6.363 -9.212 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.646 7.434 -9.773 1.00 0.00 H new ATOM 0 HG SER A 24 -5.779 8.606 -9.015 1.00 0.00 H new ATOM 366 N ALA A 25 -7.151 6.250 -5.589 1.00 0.00 N ATOM 367 CA ALA A 25 -6.369 5.520 -4.551 1.00 0.00 C ATOM 368 C ALA A 25 -6.945 4.115 -4.365 1.00 0.00 C ATOM 369 O ALA A 25 -8.113 3.946 -4.075 1.00 0.00 O ATOM 370 CB ALA A 25 -6.441 6.280 -3.226 1.00 0.00 C ATOM 0 H ALA A 25 -7.593 7.114 -5.275 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.330 5.445 -4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.869 5.745 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.025 7.279 -3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.480 6.358 -2.908 1.00 0.00 H new ATOM 376 N GLY A 26 -6.134 3.105 -4.523 1.00 0.00 N ATOM 377 CA GLY A 26 -6.636 1.712 -4.346 1.00 0.00 C ATOM 378 C GLY A 26 -5.972 1.097 -3.115 1.00 0.00 C ATOM 379 O GLY A 26 -4.765 1.109 -2.983 1.00 0.00 O ATOM 0 H GLY A 26 -5.147 3.183 -4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.720 1.714 -4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.413 1.116 -5.231 1.00 0.00 H new ATOM 383 N ALA A 27 -6.744 0.570 -2.205 1.00 0.00 N ATOM 384 CA ALA A 27 -6.133 -0.025 -0.983 1.00 0.00 C ATOM 385 C ALA A 27 -6.815 -1.354 -0.638 1.00 0.00 C ATOM 386 O ALA A 27 -7.927 -1.622 -1.048 1.00 0.00 O ATOM 387 CB ALA A 27 -6.289 0.955 0.183 1.00 0.00 C ATOM 0 H ALA A 27 -7.762 0.525 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.076 -0.216 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -5.844 0.526 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.787 1.892 -0.059 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.348 1.146 0.359 1.00 0.00 H new ATOM 393 N LYS A 28 -6.147 -2.188 0.115 1.00 0.00 N ATOM 394 CA LYS A 28 -6.737 -3.506 0.496 1.00 0.00 C ATOM 395 C LYS A 28 -6.773 -3.629 2.023 1.00 0.00 C ATOM 396 O LYS A 28 -6.547 -2.674 2.735 1.00 0.00 O ATOM 397 CB LYS A 28 -5.873 -4.627 -0.073 1.00 0.00 C ATOM 398 CG LYS A 28 -5.990 -4.645 -1.598 1.00 0.00 C ATOM 399 CD LYS A 28 -5.083 -5.739 -2.166 1.00 0.00 C ATOM 400 CE LYS A 28 -5.167 -5.731 -3.693 1.00 0.00 C ATOM 401 NZ LYS A 28 -6.585 -5.917 -4.114 1.00 0.00 N ATOM 0 H LYS A 28 -5.213 -2.012 0.485 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.749 -3.579 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.833 -4.482 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.189 -5.586 0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.024 -4.826 -1.892 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.707 -3.675 -2.007 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.054 -5.574 -1.847 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.385 -6.713 -1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.781 -4.790 -4.084 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.547 -6.526 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.614 -6.247 -5.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.040 -6.622 -3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.092 -5.012 -4.037 1.00 0.00 H new ATOM 415 N CYS A 29 -7.052 -4.804 2.531 1.00 0.00 N ATOM 416 CA CYS A 29 -7.098 -4.985 4.009 1.00 0.00 C ATOM 417 C CYS A 29 -6.724 -6.424 4.366 1.00 0.00 C ATOM 418 O CYS A 29 -7.399 -7.364 3.993 1.00 0.00 O ATOM 419 CB CYS A 29 -8.504 -4.659 4.512 1.00 0.00 C ATOM 420 SG CYS A 29 -8.658 -5.027 6.272 1.00 0.00 S ATOM 0 H CYS A 29 -7.249 -5.642 1.985 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.384 -4.313 4.485 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.723 -3.606 4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.239 -5.236 3.950 1.00 0.00 H new ATOM 425 N MET A 30 -5.651 -6.599 5.084 1.00 0.00 N ATOM 426 CA MET A 30 -5.221 -7.971 5.470 1.00 0.00 C ATOM 427 C MET A 30 -5.971 -8.399 6.735 1.00 0.00 C ATOM 428 O MET A 30 -7.147 -8.132 6.885 1.00 0.00 O ATOM 429 CB MET A 30 -3.713 -7.970 5.731 1.00 0.00 C ATOM 430 CG MET A 30 -3.030 -6.989 4.775 1.00 0.00 C ATOM 431 SD MET A 30 -1.252 -7.323 4.735 1.00 0.00 S ATOM 432 CE MET A 30 -0.932 -7.048 6.494 1.00 0.00 C ATOM 0 H MET A 30 -5.050 -5.847 5.422 1.00 0.00 H new ATOM 0 HA MET A 30 -5.447 -8.672 4.666 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.512 -7.687 6.764 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.308 -8.972 5.591 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.452 -7.087 3.775 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.211 -5.964 5.099 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.126 -6.833 6.642 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.526 -6.204 6.844 1.00 0.00 H new ATOM 0 HE3 MET A 30 -1.203 -7.941 7.057 1.00 0.00 H new ATOM 442 N ASN A 31 -5.305 -9.065 7.642 1.00 0.00 N ATOM 443 CA ASN A 31 -5.986 -9.512 8.892 1.00 0.00 C ATOM 444 C ASN A 31 -6.894 -8.403 9.411 1.00 0.00 C ATOM 445 O ASN A 31 -7.890 -8.649 10.062 1.00 0.00 O ATOM 446 CB ASN A 31 -4.936 -9.852 9.952 1.00 0.00 C ATOM 447 CG ASN A 31 -4.529 -11.320 9.814 1.00 0.00 C ATOM 448 OD1 ASN A 31 -4.743 -12.109 10.713 1.00 0.00 O ATOM 449 ND2 ASN A 31 -3.948 -11.723 8.717 1.00 0.00 N ATOM 0 H ASN A 31 -4.320 -9.318 7.571 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.587 -10.396 8.677 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.064 -9.209 9.834 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.337 -9.667 10.949 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -3.674 -12.700 8.614 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -3.768 -11.061 7.962 1.00 0.00 H new ATOM 456 N GLY A 32 -6.557 -7.184 9.124 1.00 0.00 N ATOM 457 CA GLY A 32 -7.390 -6.048 9.590 1.00 0.00 C ATOM 458 C GLY A 32 -6.582 -4.751 9.522 1.00 0.00 C ATOM 459 O GLY A 32 -6.468 -4.029 10.492 1.00 0.00 O ATOM 0 H GLY A 32 -5.733 -6.922 8.582 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.284 -5.963 8.972 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.725 -6.226 10.612 1.00 0.00 H new ATOM 463 N LYS A 33 -6.037 -4.436 8.377 1.00 0.00 N ATOM 464 CA LYS A 33 -5.261 -3.177 8.242 1.00 0.00 C ATOM 465 C LYS A 33 -5.335 -2.725 6.790 1.00 0.00 C ATOM 466 O LYS A 33 -5.217 -3.521 5.886 1.00 0.00 O ATOM 467 CB LYS A 33 -3.808 -3.413 8.635 1.00 0.00 C ATOM 468 CG LYS A 33 -3.753 -4.212 9.941 1.00 0.00 C ATOM 469 CD LYS A 33 -2.297 -4.540 10.279 1.00 0.00 C ATOM 470 CE LYS A 33 -2.232 -5.889 11.000 1.00 0.00 C ATOM 471 NZ LYS A 33 -2.960 -5.796 12.298 1.00 0.00 N ATOM 0 H LYS A 33 -6.098 -5.000 7.529 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.676 -2.412 8.898 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.290 -3.954 7.843 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.294 -2.460 8.758 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.205 -3.638 10.750 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.330 -5.131 9.842 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.700 -4.573 9.368 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.874 -3.758 10.909 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.674 -6.667 10.378 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.193 -6.171 11.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.721 -6.618 12.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.682 -4.923 12.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.985 -5.783 12.121 1.00 0.00 H new ATOM 485 N CYS A 34 -5.553 -1.469 6.551 1.00 0.00 N ATOM 486 CA CYS A 34 -5.671 -1.005 5.142 1.00 0.00 C ATOM 487 C CYS A 34 -4.299 -0.714 4.546 1.00 0.00 C ATOM 488 O CYS A 34 -3.375 -0.304 5.219 1.00 0.00 O ATOM 489 CB CYS A 34 -6.497 0.269 5.088 1.00 0.00 C ATOM 490 SG CYS A 34 -8.033 0.034 6.005 1.00 0.00 S ATOM 0 H CYS A 34 -5.655 -0.745 7.262 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.152 -1.797 4.568 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.932 1.099 5.512 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.716 0.529 4.052 1.00 0.00 H new ATOM 495 N LYS A 35 -4.184 -0.922 3.265 1.00 0.00 N ATOM 496 CA LYS A 35 -2.903 -0.668 2.558 1.00 0.00 C ATOM 497 C LYS A 35 -3.170 0.317 1.431 1.00 0.00 C ATOM 498 O LYS A 35 -3.929 0.046 0.528 1.00 0.00 O ATOM 499 CB LYS A 35 -2.379 -1.974 1.971 1.00 0.00 C ATOM 500 CG LYS A 35 -1.017 -1.736 1.317 1.00 0.00 C ATOM 501 CD LYS A 35 -0.064 -2.869 1.701 1.00 0.00 C ATOM 502 CE LYS A 35 -0.573 -4.187 1.113 1.00 0.00 C ATOM 503 NZ LYS A 35 -1.414 -4.887 2.123 1.00 0.00 N ATOM 0 H LYS A 35 -4.938 -1.263 2.669 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.164 -0.264 3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.290 -2.726 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.084 -2.362 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.125 -1.688 0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.609 -0.778 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.939 -2.656 1.330 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.007 -2.946 2.786 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.153 -3.995 0.210 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.268 -4.818 0.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.265 -5.913 2.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.149 -4.568 3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.416 -4.669 1.951 1.00 0.00 H new ATOM 517 N CYS A 36 -2.570 1.461 1.485 1.00 0.00 N ATOM 518 CA CYS A 36 -2.816 2.471 0.417 1.00 0.00 C ATOM 519 C CYS A 36 -1.767 2.386 -0.691 1.00 0.00 C ATOM 520 O CYS A 36 -0.581 2.510 -0.462 1.00 0.00 O ATOM 521 CB CYS A 36 -2.818 3.875 1.022 1.00 0.00 C ATOM 522 SG CYS A 36 -4.406 4.161 1.837 1.00 0.00 S ATOM 0 H CYS A 36 -1.920 1.747 2.217 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.789 2.259 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.003 3.978 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.654 4.621 0.244 1.00 0.00 H new ATOM 527 N TYR A 37 -2.220 2.193 -1.900 1.00 0.00 N ATOM 528 CA TYR A 37 -1.305 2.113 -3.058 1.00 0.00 C ATOM 529 C TYR A 37 -1.637 3.262 -4.020 1.00 0.00 C ATOM 530 O TYR A 37 -2.635 3.211 -4.716 1.00 0.00 O ATOM 531 CB TYR A 37 -1.524 0.780 -3.765 1.00 0.00 C ATOM 532 CG TYR A 37 -0.867 -0.329 -2.977 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.436 -0.165 -2.492 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.559 -1.520 -2.734 1.00 0.00 C ATOM 535 CE1 TYR A 37 1.047 -1.194 -1.765 1.00 0.00 C ATOM 536 CE2 TYR A 37 -0.949 -2.550 -2.007 1.00 0.00 C ATOM 537 CZ TYR A 37 0.354 -2.386 -1.523 1.00 0.00 C ATOM 538 OH TYR A 37 0.956 -3.402 -0.807 1.00 0.00 O ATOM 0 H TYR A 37 -3.208 2.086 -2.131 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.267 2.189 -2.733 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.591 0.583 -3.868 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.109 0.819 -4.772 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.970 0.755 -2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.565 -1.645 -3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.052 -1.068 -1.391 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -1.483 -3.470 -1.820 1.00 0.00 H new ATOM 0 HH TYR A 37 0.607 -4.266 -1.109 1.00 0.00 H new ATOM 548 N PRO A 38 -0.802 4.272 -4.025 1.00 0.00 N ATOM 549 CA PRO A 38 -1.003 5.450 -4.889 1.00 0.00 C ATOM 550 C PRO A 38 -1.019 5.030 -6.361 1.00 0.00 C ATOM 551 O PRO A 38 -0.254 4.188 -6.786 1.00 0.00 O ATOM 552 CB PRO A 38 0.196 6.362 -4.598 1.00 0.00 C ATOM 553 CG PRO A 38 1.070 5.665 -3.525 1.00 0.00 C ATOM 554 CD PRO A 38 0.402 4.325 -3.177 1.00 0.00 C ATOM 0 HA PRO A 38 -1.952 5.951 -4.695 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.773 6.537 -5.506 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.142 7.336 -4.243 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.080 5.503 -3.901 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.157 6.291 -2.637 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.067 3.486 -3.382 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.143 4.275 -2.119 1.00 0.00 H new ATOM 562 N HIS A 39 -1.886 5.615 -7.142 1.00 0.00 N ATOM 563 CA HIS A 39 -1.952 5.252 -8.584 1.00 0.00 C ATOM 564 C HIS A 39 -1.400 6.406 -9.425 1.00 0.00 C ATOM 565 O HIS A 39 -0.208 6.406 -9.685 1.00 0.00 O ATOM 566 CB HIS A 39 -3.406 4.983 -8.976 1.00 0.00 C ATOM 567 CG HIS A 39 -3.461 3.818 -9.923 1.00 0.00 C ATOM 568 ND1 HIS A 39 -3.073 3.926 -11.250 1.00 0.00 N ATOM 569 CD2 HIS A 39 -3.855 2.514 -9.752 1.00 0.00 C ATOM 570 CE1 HIS A 39 -3.241 2.718 -11.820 1.00 0.00 C ATOM 571 NE2 HIS A 39 -3.715 1.821 -10.951 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.179 7.270 -9.794 1.00 0.00 O ATOM 0 H HIS A 39 -2.551 6.328 -6.843 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.357 4.356 -8.762 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -4.000 4.772 -8.087 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.837 5.867 -9.445 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.218 2.090 -8.827 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -3.019 2.500 -12.854 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -3.928 0.839 -11.128 1.00 0.00 H new