USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 259 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 29 MET CE :methyl 163:sc= -0.0477 (180deg=-0.434) USER MOD Set 1.2: A 30 ASN : amide:sc=-0.00401 K(o=-0.052,f=-2.4) USER MOD Single : A 3 THR OG1 : rot -23:sc= 0.234 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0.0069) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -49:sc= 0.0546 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 52:sc= 0.00319 USER MOD Single : A 11 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0605) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -0.256 F(o=-0.96,f=-0.26) USER MOD Single : A 22 ASN : amide:sc= 0.16 X(o=0.16,f=0) USER MOD Single : A 23 THR OG1 : rot 150:sc= 0.698 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 140:sc= 0.398 (180deg=-0.514) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 3 0.026 -3.208 -5.799 1.00 0.00 N ATOM 36 CA THR A 3 0.010 -1.805 -6.163 1.00 0.00 C ATOM 37 C THR A 3 1.382 -1.462 -6.705 1.00 0.00 C ATOM 38 O THR A 3 2.385 -2.073 -6.336 1.00 0.00 O ATOM 39 CB THR A 3 -0.376 -0.905 -4.988 1.00 0.00 C ATOM 40 OG1 THR A 3 0.227 -1.314 -3.770 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.901 -0.943 -4.807 1.00 0.00 C ATOM 0 HA THR A 3 -0.752 -1.629 -6.922 1.00 0.00 H new ATOM 0 HB THR A 3 -0.024 0.100 -5.220 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.464 -2.263 -3.825 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.184 -0.304 -3.971 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.384 -0.586 -5.717 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.218 -1.966 -4.605 1.00 0.00 H new ATOM 49 N ASN A 4 1.424 -0.455 -7.612 1.00 0.00 N ATOM 50 CA ASN A 4 2.612 0.016 -8.284 1.00 0.00 C ATOM 51 C ASN A 4 2.471 1.519 -8.378 1.00 0.00 C ATOM 52 O ASN A 4 2.551 2.111 -9.453 1.00 0.00 O ATOM 53 CB ASN A 4 2.861 -0.681 -9.665 1.00 0.00 C ATOM 54 CG ASN A 4 1.607 -0.788 -10.560 1.00 0.00 C ATOM 55 OD1 ASN A 4 1.314 0.120 -11.348 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.872 -1.936 -10.438 1.00 0.00 N ATOM 0 H ASN A 4 0.587 0.057 -7.891 1.00 0.00 H new ATOM 0 HA ASN A 4 3.506 -0.247 -7.719 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.631 -0.129 -10.204 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.253 -1.683 -9.488 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.040 -2.072 -11.012 1.00 0.00 H new ATOM 0 HD22 ASN A 4 1.156 -2.655 -9.773 1.00 0.00 H new ATOM 63 N VAL A 5 2.281 2.170 -7.191 1.00 0.00 N ATOM 64 CA VAL A 5 2.187 3.613 -6.976 1.00 0.00 C ATOM 65 C VAL A 5 3.569 4.069 -6.526 1.00 0.00 C ATOM 66 O VAL A 5 4.533 3.313 -6.618 1.00 0.00 O ATOM 67 CB VAL A 5 1.067 3.961 -5.973 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.587 5.426 -6.105 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.135 3.027 -6.231 1.00 0.00 C ATOM 0 H VAL A 5 2.186 1.652 -6.317 1.00 0.00 H new ATOM 0 HA VAL A 5 1.906 4.141 -7.888 1.00 0.00 H new ATOM 0 HB VAL A 5 1.471 3.832 -4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.201 5.618 -5.377 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.423 6.101 -5.921 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.200 5.593 -7.110 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.935 3.261 -5.529 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.494 3.169 -7.250 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.174 1.990 -6.096 1.00 0.00 H new ATOM 79 N SER A 6 3.707 5.320 -6.029 1.00 0.00 N ATOM 80 CA SER A 6 4.910 5.843 -5.411 1.00 0.00 C ATOM 81 C SER A 6 4.529 6.287 -4.027 1.00 0.00 C ATOM 82 O SER A 6 3.552 7.013 -3.845 1.00 0.00 O ATOM 83 CB SER A 6 5.615 6.972 -6.214 1.00 0.00 C ATOM 84 OG SER A 6 4.709 7.947 -6.724 1.00 0.00 O ATOM 0 H SER A 6 2.949 6.002 -6.057 1.00 0.00 H new ATOM 0 HA SER A 6 5.662 5.054 -5.385 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.345 7.464 -5.572 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.167 6.529 -7.043 1.00 0.00 H new ATOM 0 HG SER A 6 5.208 8.631 -7.217 1.00 0.00 H new ATOM 90 N CYS A 7 5.321 5.836 -3.017 1.00 0.00 N ATOM 91 CA CYS A 7 5.073 6.119 -1.606 1.00 0.00 C ATOM 92 C CYS A 7 6.097 7.101 -1.071 1.00 0.00 C ATOM 93 O CYS A 7 7.066 7.442 -1.750 1.00 0.00 O ATOM 94 CB CYS A 7 4.991 4.820 -0.732 1.00 0.00 C ATOM 95 SG CYS A 7 6.570 4.043 -0.184 1.00 0.00 S ATOM 0 H CYS A 7 6.150 5.264 -3.176 1.00 0.00 H new ATOM 0 HA CYS A 7 4.090 6.584 -1.537 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.407 5.053 0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.430 4.074 -1.295 1.00 0.00 H new ATOM 100 N THR A 8 5.907 7.514 0.212 1.00 0.00 N ATOM 101 CA THR A 8 6.899 8.174 1.044 1.00 0.00 C ATOM 102 C THR A 8 6.907 7.412 2.355 1.00 0.00 C ATOM 103 O THR A 8 7.956 6.943 2.795 1.00 0.00 O ATOM 104 CB THR A 8 6.707 9.687 1.247 1.00 0.00 C ATOM 105 OG1 THR A 8 5.369 10.041 1.587 1.00 0.00 O ATOM 106 CG2 THR A 8 7.109 10.430 -0.046 1.00 0.00 C ATOM 0 H THR A 8 5.018 7.382 0.695 1.00 0.00 H new ATOM 0 HA THR A 8 7.862 8.142 0.535 1.00 0.00 H new ATOM 0 HB THR A 8 7.342 9.978 2.084 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.748 9.611 0.962 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.974 11.503 0.094 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.154 10.222 -0.275 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.482 10.090 -0.871 1.00 0.00 H new ATOM 114 N THR A 9 5.716 7.286 3.008 1.00 0.00 N ATOM 115 CA THR A 9 5.524 6.637 4.295 1.00 0.00 C ATOM 116 C THR A 9 4.502 5.536 4.114 1.00 0.00 C ATOM 117 O THR A 9 3.623 5.618 3.258 1.00 0.00 O ATOM 118 CB THR A 9 5.103 7.604 5.414 1.00 0.00 C ATOM 119 OG1 THR A 9 4.038 8.471 5.023 1.00 0.00 O ATOM 120 CG2 THR A 9 6.319 8.464 5.811 1.00 0.00 C ATOM 0 H THR A 9 4.847 7.653 2.621 1.00 0.00 H new ATOM 0 HA THR A 9 6.482 6.230 4.620 1.00 0.00 H new ATOM 0 HB THR A 9 4.747 7.002 6.250 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.808 9.063 5.769 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.033 9.154 6.604 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.122 7.817 6.165 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.663 9.029 4.945 1.00 0.00 H new ATOM 128 N SER A 10 4.612 4.478 4.970 1.00 0.00 N ATOM 129 CA SER A 10 3.704 3.348 5.112 1.00 0.00 C ATOM 130 C SER A 10 2.628 3.652 6.146 1.00 0.00 C ATOM 131 O SER A 10 2.624 3.108 7.249 1.00 0.00 O ATOM 132 CB SER A 10 4.467 2.026 5.427 1.00 0.00 C ATOM 133 OG SER A 10 5.385 2.148 6.511 1.00 0.00 O ATOM 0 H SER A 10 5.400 4.408 5.614 1.00 0.00 H new ATOM 0 HA SER A 10 3.207 3.193 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.744 1.244 5.659 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.008 1.706 4.536 1.00 0.00 H new ATOM 0 HG SER A 10 4.925 2.527 7.289 1.00 0.00 H new ATOM 139 N LYS A 11 1.691 4.555 5.769 1.00 0.00 N ATOM 140 CA LYS A 11 0.622 5.059 6.598 1.00 0.00 C ATOM 141 C LYS A 11 -0.273 5.827 5.657 1.00 0.00 C ATOM 142 O LYS A 11 -1.497 5.721 5.721 1.00 0.00 O ATOM 143 CB LYS A 11 1.093 5.965 7.776 1.00 0.00 C ATOM 144 CG LYS A 11 -0.018 6.433 8.738 1.00 0.00 C ATOM 145 CD LYS A 11 -0.693 5.284 9.515 1.00 0.00 C ATOM 146 CE LYS A 11 -1.862 5.732 10.405 1.00 0.00 C ATOM 147 NZ LYS A 11 -2.994 6.226 9.586 1.00 0.00 N ATOM 0 H LYS A 11 1.679 4.957 4.832 1.00 0.00 H new ATOM 0 HA LYS A 11 0.119 4.229 7.093 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.843 5.422 8.351 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.585 6.845 7.361 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.405 7.141 9.450 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.777 6.969 8.168 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.055 4.542 8.803 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.055 4.791 10.136 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.193 4.898 11.024 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.528 6.518 11.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.812 6.411 10.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.717 7.105 9.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.248 5.509 8.877 1.00 0.00 H new ATOM 161 N GLU A 12 0.357 6.620 4.736 1.00 0.00 N ATOM 162 CA GLU A 12 -0.176 7.436 3.665 1.00 0.00 C ATOM 163 C GLU A 12 -0.969 6.697 2.597 1.00 0.00 C ATOM 164 O GLU A 12 -1.991 7.174 2.106 1.00 0.00 O ATOM 165 CB GLU A 12 1.050 8.095 2.977 1.00 0.00 C ATOM 166 CG GLU A 12 0.716 9.326 2.131 1.00 0.00 C ATOM 167 CD GLU A 12 1.979 9.864 1.465 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.568 9.125 0.630 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.368 11.022 1.776 1.00 0.00 O ATOM 0 H GLU A 12 1.374 6.691 4.754 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.884 8.131 4.116 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.771 8.381 3.743 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.536 7.354 2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.022 9.066 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.270 10.098 2.758 1.00 0.00 H new ATOM 189 N TRP A 14 -2.370 3.599 2.712 1.00 0.00 N ATOM 190 CA TRP A 14 -3.303 2.642 3.299 1.00 0.00 C ATOM 191 C TRP A 14 -4.730 2.858 2.815 1.00 0.00 C ATOM 192 O TRP A 14 -5.537 1.931 2.860 1.00 0.00 O ATOM 193 CB TRP A 14 -3.291 2.678 4.856 1.00 0.00 C ATOM 194 CG TRP A 14 -2.034 2.100 5.478 1.00 0.00 C ATOM 195 CD1 TRP A 14 -0.767 2.018 4.971 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.009 1.396 6.733 1.00 0.00 C ATOM 197 NE1 TRP A 14 0.035 1.295 5.806 1.00 0.00 N ATOM 198 CE2 TRP A 14 -0.700 0.895 6.894 1.00 0.00 C ATOM 199 CE3 TRP A 14 -2.995 1.145 7.683 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -0.359 0.118 7.994 1.00 0.00 C ATOM 201 CZ3 TRP A 14 -2.653 0.356 8.791 1.00 0.00 C ATOM 202 CH2 TRP A 14 -1.358 -0.165 8.934 1.00 0.00 C ATOM 0 HA TRP A 14 -2.957 1.664 2.966 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.405 3.711 5.186 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.155 2.127 5.228 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.446 2.463 4.041 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.021 1.086 5.647 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.992 1.545 7.570 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.646 -0.257 8.120 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -3.397 0.146 9.545 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -1.128 -0.794 9.782 1.00 0.00 H new ATOM 213 N SER A 15 -5.066 4.090 2.317 1.00 0.00 N ATOM 214 CA SER A 15 -6.316 4.474 1.679 1.00 0.00 C ATOM 215 C SER A 15 -6.252 4.253 0.173 1.00 0.00 C ATOM 216 O SER A 15 -7.164 4.627 -0.561 1.00 0.00 O ATOM 217 CB SER A 15 -6.711 5.940 2.031 1.00 0.00 C ATOM 218 OG SER A 15 -5.664 6.875 1.780 1.00 0.00 O ATOM 0 H SER A 15 -4.413 4.872 2.366 1.00 0.00 H new ATOM 0 HA SER A 15 -7.102 3.829 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.590 6.223 1.451 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.993 5.992 3.083 1.00 0.00 H new ATOM 0 HG SER A 15 -5.967 7.777 2.017 1.00 0.00 H new ATOM 224 N VAL A 16 -5.155 3.591 -0.300 1.00 0.00 N ATOM 225 CA VAL A 16 -4.948 3.110 -1.655 1.00 0.00 C ATOM 226 C VAL A 16 -5.368 1.663 -1.710 1.00 0.00 C ATOM 227 O VAL A 16 -6.055 1.300 -2.655 1.00 0.00 O ATOM 228 CB VAL A 16 -3.506 3.304 -2.140 1.00 0.00 C ATOM 229 CG1 VAL A 16 -3.300 2.773 -3.579 1.00 0.00 C ATOM 230 CG2 VAL A 16 -3.175 4.811 -2.081 1.00 0.00 C ATOM 0 H VAL A 16 -4.362 3.379 0.306 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.559 3.701 -2.338 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.839 2.734 -1.493 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -2.265 2.931 -3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.528 1.708 -3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.962 3.306 -4.262 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.152 4.973 -2.422 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.863 5.360 -2.724 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.276 5.166 -1.055 1.00 0.00 H new ATOM 240 N CYS A 17 -5.013 0.816 -0.698 1.00 0.00 N ATOM 241 CA CYS A 17 -5.380 -0.605 -0.632 1.00 0.00 C ATOM 242 C CYS A 17 -6.755 -0.866 -0.020 1.00 0.00 C ATOM 243 O CYS A 17 -7.220 -2.005 -0.022 1.00 0.00 O ATOM 244 CB CYS A 17 -4.312 -1.429 0.152 1.00 0.00 C ATOM 245 SG CYS A 17 -2.944 -1.950 -0.926 1.00 0.00 S ATOM 0 H CYS A 17 -4.455 1.121 0.100 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.421 -0.930 -1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.920 -0.829 0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.782 -2.307 0.594 1.00 0.00 H new ATOM 250 N GLN A 18 -7.445 0.186 0.503 1.00 0.00 N ATOM 251 CA GLN A 18 -8.771 0.150 1.081 1.00 0.00 C ATOM 252 C GLN A 18 -9.847 0.398 0.039 1.00 0.00 C ATOM 253 O GLN A 18 -10.912 -0.216 0.072 1.00 0.00 O ATOM 254 CB GLN A 18 -8.852 1.195 2.221 1.00 0.00 C ATOM 255 CG GLN A 18 -10.093 1.045 3.105 1.00 0.00 C ATOM 256 CD GLN A 18 -9.977 1.947 4.338 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.859 1.455 5.468 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.013 3.294 4.104 1.00 0.00 N ATOM 0 H GLN A 18 -7.046 1.125 0.522 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.950 -0.846 1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -7.961 1.111 2.843 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -8.844 2.195 1.787 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.986 1.306 2.537 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -10.204 0.006 3.415 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.112 3.644 3.151 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.941 3.949 4.883 1.00 0.00 H new ATOM 267 N ARG A 19 -9.554 1.318 -0.926 1.00 0.00 N ATOM 268 CA ARG A 19 -10.416 1.742 -2.020 1.00 0.00 C ATOM 269 C ARG A 19 -10.262 0.870 -3.258 1.00 0.00 C ATOM 270 O ARG A 19 -11.075 0.944 -4.178 1.00 0.00 O ATOM 271 CB ARG A 19 -10.126 3.216 -2.385 1.00 0.00 C ATOM 272 CG ARG A 19 -10.528 4.178 -1.250 1.00 0.00 C ATOM 273 CD ARG A 19 -11.600 5.189 -1.668 1.00 0.00 C ATOM 274 NE ARG A 19 -12.870 4.447 -1.998 1.00 0.00 N ATOM 275 CZ ARG A 19 -13.887 4.988 -2.740 1.00 0.00 C ATOM 276 NH1 ARG A 19 -13.807 6.264 -3.217 1.00 0.00 N ATOM 277 NH2 ARG A 19 -14.997 4.239 -3.010 1.00 0.00 N ATOM 0 H ARG A 19 -8.654 1.798 -0.943 1.00 0.00 H new ATOM 0 HA ARG A 19 -11.444 1.638 -1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.064 3.334 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.669 3.479 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.895 3.598 -0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.644 4.716 -0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.779 5.903 -0.864 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.262 5.761 -2.532 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.978 3.494 -1.651 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.981 6.830 -3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.573 6.652 -3.768 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -15.065 3.283 -2.660 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.758 4.635 -3.562 1.00 0.00 H new ATOM 291 N LEU A 20 -9.201 0.017 -3.288 1.00 0.00 N ATOM 292 CA LEU A 20 -8.846 -0.938 -4.317 1.00 0.00 C ATOM 293 C LEU A 20 -9.491 -2.271 -4.046 1.00 0.00 C ATOM 294 O LEU A 20 -10.335 -2.743 -4.807 1.00 0.00 O ATOM 295 CB LEU A 20 -7.301 -1.095 -4.350 1.00 0.00 C ATOM 296 CG LEU A 20 -6.641 -0.440 -5.574 1.00 0.00 C ATOM 297 CD1 LEU A 20 -7.050 1.022 -5.855 1.00 0.00 C ATOM 298 CD2 LEU A 20 -5.115 -0.584 -5.513 1.00 0.00 C ATOM 0 H LEU A 20 -8.531 -0.003 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.202 -0.575 -5.281 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.881 -0.658 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.052 -2.156 -4.338 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.032 -0.996 -6.426 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.525 1.383 -6.739 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.125 1.073 -6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.789 1.644 -4.999 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.670 -0.113 -6.389 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.740 -0.100 -4.611 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.850 -1.641 -5.495 1.00 0.00 H new ATOM 310 N HIS A 21 -9.056 -2.904 -2.924 1.00 0.00 N ATOM 311 CA HIS A 21 -9.411 -4.231 -2.489 1.00 0.00 C ATOM 312 C HIS A 21 -10.446 -4.088 -1.396 1.00 0.00 C ATOM 313 O HIS A 21 -11.566 -3.652 -1.657 1.00 0.00 O ATOM 314 CB HIS A 21 -8.136 -4.992 -2.027 1.00 0.00 C ATOM 315 CG HIS A 21 -7.126 -5.123 -3.141 1.00 0.00 C ATOM 316 ND1 HIS A 21 -6.057 -4.340 -3.464 1.00 0.00 N flip ATOM 317 CD2 HIS A 21 -7.183 -6.094 -4.120 1.00 0.00 C flip ATOM 318 CE1 HIS A 21 -5.444 -4.802 -4.614 1.00 0.00 C flip ATOM 319 NE2 HIS A 21 -6.153 -5.855 -4.970 1.00 0.00 N flip ATOM 0 H HIS A 21 -8.410 -2.451 -2.278 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.841 -4.823 -3.297 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.684 -4.466 -1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.414 -5.984 -1.670 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -7.908 -6.891 -4.195 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.577 -4.392 -5.110 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.950 -6.425 -5.791 1.00 0.00 H new ATOM 327 N ASN A 22 -10.076 -4.457 -0.149 1.00 0.00 N ATOM 328 CA ASN A 22 -10.954 -4.454 1.006 1.00 0.00 C ATOM 329 C ASN A 22 -10.108 -4.813 2.203 1.00 0.00 C ATOM 330 O ASN A 22 -10.388 -5.784 2.905 1.00 0.00 O ATOM 331 CB ASN A 22 -12.238 -5.365 0.896 1.00 0.00 C ATOM 332 CG ASN A 22 -12.035 -6.725 0.185 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.443 -6.875 -0.974 1.00 0.00 O ATOM 334 ND2 ASN A 22 -11.422 -7.722 0.891 1.00 0.00 N ATOM 0 H ASN A 22 -9.130 -4.771 0.070 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.384 -3.456 1.095 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.615 -5.554 1.901 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.011 -4.810 0.365 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.284 -8.638 0.465 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.103 -7.550 1.844 1.00 0.00 H new ATOM 341 N THR A 23 -9.036 -4.022 2.480 1.00 0.00 N ATOM 342 CA THR A 23 -8.144 -4.283 3.591 1.00 0.00 C ATOM 343 C THR A 23 -7.701 -2.946 4.134 1.00 0.00 C ATOM 344 O THR A 23 -7.993 -1.893 3.570 1.00 0.00 O ATOM 345 CB THR A 23 -7.007 -5.254 3.226 1.00 0.00 C ATOM 346 OG1 THR A 23 -6.479 -5.910 4.368 1.00 0.00 O ATOM 347 CG2 THR A 23 -5.846 -4.626 2.429 1.00 0.00 C ATOM 0 H THR A 23 -8.787 -3.199 1.932 1.00 0.00 H new ATOM 0 HA THR A 23 -8.659 -4.821 4.387 1.00 0.00 H new ATOM 0 HB THR A 23 -7.491 -5.976 2.568 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.150 -6.797 4.113 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.095 -5.387 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.225 -4.222 1.490 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.396 -3.823 3.013 1.00 0.00 H new ATOM 355 N SER A 24 -6.970 -2.986 5.273 1.00 0.00 N ATOM 356 CA SER A 24 -6.414 -1.835 5.950 1.00 0.00 C ATOM 357 C SER A 24 -5.091 -2.275 6.532 1.00 0.00 C ATOM 358 O SER A 24 -4.589 -1.682 7.483 1.00 0.00 O ATOM 359 CB SER A 24 -7.368 -1.185 7.002 1.00 0.00 C ATOM 360 OG SER A 24 -7.861 -2.107 7.971 1.00 0.00 O ATOM 0 H SER A 24 -6.755 -3.863 5.747 1.00 0.00 H new ATOM 0 HA SER A 24 -6.270 -1.024 5.236 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.838 -0.382 7.514 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.212 -0.730 6.483 1.00 0.00 H new ATOM 0 HG SER A 24 -8.449 -1.638 8.599 1.00 0.00 H new ATOM 366 N ARG A 25 -4.491 -3.346 5.933 1.00 0.00 N ATOM 367 CA ARG A 25 -3.148 -3.819 6.185 1.00 0.00 C ATOM 368 C ARG A 25 -2.458 -3.625 4.866 1.00 0.00 C ATOM 369 O ARG A 25 -2.894 -4.115 3.826 1.00 0.00 O ATOM 370 CB ARG A 25 -3.004 -5.308 6.610 1.00 0.00 C ATOM 371 CG ARG A 25 -3.638 -5.678 7.966 1.00 0.00 C ATOM 372 CD ARG A 25 -5.157 -5.914 7.935 1.00 0.00 C ATOM 373 NE ARG A 25 -5.479 -6.949 6.887 1.00 0.00 N ATOM 374 CZ ARG A 25 -5.540 -8.299 7.121 1.00 0.00 C ATOM 375 NH1 ARG A 25 -5.355 -8.805 8.374 1.00 0.00 N ATOM 376 NH2 ARG A 25 -5.782 -9.148 6.080 1.00 0.00 N ATOM 0 H ARG A 25 -4.975 -3.910 5.234 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.738 -3.273 7.034 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.452 -5.933 5.837 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.943 -5.556 6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.154 -6.579 8.342 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.425 -4.881 8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.505 -6.249 8.912 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.677 -4.982 7.714 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.664 -6.623 5.939 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.168 -8.177 9.155 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.404 -9.812 8.530 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.915 -8.777 5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.829 -10.154 6.243 1.00 0.00 H new ATOM 390 N GLY A 26 -1.353 -2.869 4.910 1.00 0.00 N ATOM 391 CA GLY A 26 -0.632 -2.449 3.746 1.00 0.00 C ATOM 392 C GLY A 26 0.639 -1.908 4.283 1.00 0.00 C ATOM 393 O GLY A 26 0.754 -1.598 5.467 1.00 0.00 O ATOM 0 H GLY A 26 -0.944 -2.536 5.783 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.455 -3.282 3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.183 -1.692 3.187 1.00 0.00 H new ATOM 397 N LYS A 27 1.657 -1.814 3.406 1.00 0.00 N ATOM 398 CA LYS A 27 2.939 -1.252 3.739 1.00 0.00 C ATOM 399 C LYS A 27 3.390 -0.558 2.495 1.00 0.00 C ATOM 400 O LYS A 27 2.643 -0.411 1.529 1.00 0.00 O ATOM 401 CB LYS A 27 3.940 -2.329 4.242 1.00 0.00 C ATOM 402 CG LYS A 27 4.550 -2.008 5.609 1.00 0.00 C ATOM 403 CD LYS A 27 5.467 -3.094 6.202 1.00 0.00 C ATOM 404 CE LYS A 27 4.754 -4.173 7.041 1.00 0.00 C ATOM 405 NZ LYS A 27 3.918 -5.083 6.223 1.00 0.00 N ATOM 0 H LYS A 27 1.591 -2.136 2.440 1.00 0.00 H new ATOM 0 HA LYS A 27 2.877 -0.554 4.574 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.429 -3.290 4.298 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.742 -2.437 3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.121 -1.083 5.524 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.739 -1.819 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.997 -3.584 5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.219 -2.610 6.826 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.499 -4.759 7.579 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.128 -3.688 7.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.018 -6.056 6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.922 -4.792 6.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.227 -5.040 5.231 1.00 0.00 H new ATOM 419 N CYS A 28 4.669 -0.127 2.505 1.00 0.00 N ATOM 420 CA CYS A 28 5.328 0.456 1.372 1.00 0.00 C ATOM 421 C CYS A 28 6.772 0.168 1.673 1.00 0.00 C ATOM 422 O CYS A 28 7.146 -0.018 2.832 1.00 0.00 O ATOM 423 CB CYS A 28 4.934 1.980 1.199 1.00 0.00 C ATOM 424 SG CYS A 28 6.086 3.325 1.646 1.00 0.00 S ATOM 0 H CYS A 28 5.265 -0.187 3.331 1.00 0.00 H new ATOM 0 HA CYS A 28 5.049 0.053 0.398 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.674 2.122 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.024 2.139 1.777 1.00 0.00 H new ATOM 429 N MET A 29 7.629 0.117 0.618 1.00 0.00 N ATOM 430 CA MET A 29 9.024 -0.272 0.711 1.00 0.00 C ATOM 431 C MET A 29 9.874 0.980 0.738 1.00 0.00 C ATOM 432 O MET A 29 9.675 1.832 1.604 1.00 0.00 O ATOM 433 CB MET A 29 9.400 -1.313 -0.374 1.00 0.00 C ATOM 434 CG MET A 29 10.528 -2.262 0.088 1.00 0.00 C ATOM 435 SD MET A 29 11.226 -3.362 -1.189 1.00 0.00 S ATOM 436 CE MET A 29 11.970 -2.116 -2.277 1.00 0.00 C ATOM 0 H MET A 29 7.343 0.354 -0.332 1.00 0.00 H new ATOM 0 HA MET A 29 9.220 -0.801 1.643 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.518 -1.899 -0.632 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.714 -0.793 -1.279 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.337 -1.658 0.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.145 -2.879 0.901 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.690 -2.595 -2.940 1.00 0.00 H new ATOM 0 HE2 MET A 29 11.190 -1.640 -2.872 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.477 -1.363 -1.674 1.00 0.00 H new ATOM 446 N ASN A 30 10.835 1.146 -0.211 1.00 0.00 N ATOM 447 CA ASN A 30 11.683 2.329 -0.323 1.00 0.00 C ATOM 448 C ASN A 30 11.046 3.461 -1.119 1.00 0.00 C ATOM 449 O ASN A 30 11.244 4.633 -0.803 1.00 0.00 O ATOM 450 CB ASN A 30 13.139 2.008 -0.814 1.00 0.00 C ATOM 451 CG ASN A 30 13.277 1.329 -2.196 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.307 1.000 -2.888 1.00 0.00 O ATOM 453 ND2 ASN A 30 14.568 1.118 -2.600 1.00 0.00 N ATOM 0 H ASN A 30 11.032 0.442 -0.922 1.00 0.00 H new ATOM 0 HA ASN A 30 11.779 2.695 0.699 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.703 2.941 -0.836 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.614 1.366 -0.072 1.00 0.00 H new ATOM 0 HD21 ASN A 30 14.755 0.675 -3.500 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.343 1.403 -2.001 1.00 0.00 H new ATOM 460 N LYS A 31 10.297 3.104 -2.192 1.00 0.00 N ATOM 461 CA LYS A 31 9.851 4.013 -3.226 1.00 0.00 C ATOM 462 C LYS A 31 8.413 3.808 -3.640 1.00 0.00 C ATOM 463 O LYS A 31 7.861 4.725 -4.243 1.00 0.00 O ATOM 464 CB LYS A 31 10.715 3.880 -4.510 1.00 0.00 C ATOM 465 CG LYS A 31 12.157 4.375 -4.328 1.00 0.00 C ATOM 466 CD LYS A 31 13.011 4.212 -5.591 1.00 0.00 C ATOM 467 CE LYS A 31 14.458 4.678 -5.385 1.00 0.00 C ATOM 468 NZ LYS A 31 15.259 4.517 -6.621 1.00 0.00 N ATOM 0 H LYS A 31 9.989 2.144 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 31 9.953 5.001 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.734 2.835 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.244 4.443 -5.316 1.00 0.00 H new ATOM 0 HG2 LYS A 31 12.141 5.426 -4.040 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.622 3.828 -3.508 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.009 3.165 -5.894 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.562 4.780 -6.405 1.00 0.00 H new ATOM 0 HE2 LYS A 31 14.465 5.724 -5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.914 4.106 -4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 16.232 4.841 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 15.272 3.515 -6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 14.836 5.082 -7.385 1.00 0.00 H new ATOM 482 N LYS A 32 7.771 2.627 -3.401 1.00 0.00 N ATOM 483 CA LYS A 32 6.484 2.308 -3.987 1.00 0.00 C ATOM 484 C LYS A 32 5.582 1.765 -2.924 1.00 0.00 C ATOM 485 O LYS A 32 6.033 1.398 -1.842 1.00 0.00 O ATOM 486 CB LYS A 32 6.572 1.323 -5.175 1.00 0.00 C ATOM 487 CG LYS A 32 6.953 -0.129 -4.848 1.00 0.00 C ATOM 488 CD LYS A 32 6.786 -1.039 -6.070 1.00 0.00 C ATOM 489 CE LYS A 32 6.834 -2.530 -5.715 1.00 0.00 C ATOM 490 NZ LYS A 32 6.570 -3.370 -6.906 1.00 0.00 N ATOM 0 H LYS A 32 8.147 1.893 -2.800 1.00 0.00 H new ATOM 0 HA LYS A 32 6.079 3.233 -4.397 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.606 1.315 -5.681 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.301 1.713 -5.886 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.986 -0.167 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.330 -0.495 -4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.836 -0.817 -6.555 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.572 -0.817 -6.792 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.812 -2.777 -5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.097 -2.747 -4.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.608 -4.374 -6.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.627 -3.149 -7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.289 -3.178 -7.633 1.00 0.00 H new ATOM 517 N ARG A 34 2.765 -1.149 -1.554 1.00 0.00 N ATOM 518 CA ARG A 34 2.499 -2.570 -1.614 1.00 0.00 C ATOM 519 C ARG A 34 1.202 -2.774 -0.863 1.00 0.00 C ATOM 520 O ARG A 34 0.593 -1.825 -0.370 1.00 0.00 O ATOM 521 CB ARG A 34 3.661 -3.444 -1.064 1.00 0.00 C ATOM 522 CG ARG A 34 3.717 -4.863 -1.674 1.00 0.00 C ATOM 523 CD ARG A 34 4.659 -5.836 -0.950 1.00 0.00 C ATOM 524 NE ARG A 34 6.088 -5.575 -1.331 1.00 0.00 N ATOM 525 CZ ARG A 34 6.983 -4.867 -0.574 1.00 0.00 C ATOM 526 NH1 ARG A 34 6.604 -4.205 0.556 1.00 0.00 N ATOM 527 NH2 ARG A 34 8.287 -4.827 -0.974 1.00 0.00 N ATOM 0 HA ARG A 34 2.413 -2.901 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.607 -2.938 -1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.560 -3.528 0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.712 -5.284 -1.673 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.029 -4.784 -2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.540 -5.730 0.128 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.392 -6.863 -1.201 1.00 0.00 H new ATOM 0 HE ARG A 34 6.416 -5.953 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.630 -4.229 0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.294 -3.686 1.099 1.00 0.00 H new ATOM 0 HH21 ARG A 34 8.576 -5.318 -1.820 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.973 -4.306 -0.427 1.00 0.00 H new ATOM 541 N CYS A 35 0.737 -4.041 -0.796 1.00 0.00 N ATOM 542 CA CYS A 35 -0.557 -4.439 -0.319 1.00 0.00 C ATOM 543 C CYS A 35 -0.279 -5.744 0.358 1.00 0.00 C ATOM 544 O CYS A 35 0.573 -6.524 -0.068 1.00 0.00 O ATOM 545 CB CYS A 35 -1.583 -4.592 -1.479 1.00 0.00 C ATOM 546 SG CYS A 35 -3.245 -3.957 -1.107 1.00 0.00 S ATOM 0 H CYS A 35 1.302 -4.836 -1.094 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.011 -3.703 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.198 -4.074 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.662 -5.647 -1.740 1.00 0.00 H new ATOM 551 N TYR A 36 -1.003 -5.977 1.467 1.00 0.00 N ATOM 552 CA TYR A 36 -0.747 -7.054 2.399 1.00 0.00 C ATOM 553 C TYR A 36 -2.099 -7.493 2.888 1.00 0.00 C ATOM 554 O TYR A 36 -2.429 -7.378 4.066 1.00 0.00 O ATOM 555 CB TYR A 36 0.165 -6.592 3.574 1.00 0.00 C ATOM 556 CG TYR A 36 1.624 -6.619 3.190 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.267 -7.844 2.940 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.385 -5.439 3.147 1.00 0.00 C ATOM 559 CE1 TYR A 36 3.645 -7.890 2.696 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.765 -5.477 2.904 1.00 0.00 C ATOM 561 CZ TYR A 36 4.399 -6.708 2.696 1.00 0.00 C ATOM 562 OH TYR A 36 5.797 -6.763 2.497 1.00 0.00 O ATOM 0 H TYR A 36 -1.800 -5.398 1.733 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.210 -7.874 1.922 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.113 -5.582 3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.003 -7.239 4.436 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.692 -8.758 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.899 -4.487 3.304 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.128 -8.837 2.507 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.337 -4.561 2.877 1.00 0.00 H new ATOM 0 HH TYR A 36 6.167 -5.856 2.525 1.00 0.00 H new ATOM 572 N SER A 37 -2.913 -8.034 1.950 1.00 0.00 N ATOM 573 CA SER A 37 -4.257 -8.527 2.184 1.00 0.00 C ATOM 574 C SER A 37 -4.235 -10.019 2.568 1.00 0.00 C ATOM 575 O SER A 37 -5.267 -10.494 3.111 1.00 0.00 O ATOM 576 CB SER A 37 -5.182 -8.322 0.955 1.00 0.00 C ATOM 577 OG SER A 37 -4.645 -8.911 -0.224 1.00 0.00 O ATOM 578 OXT SER A 37 -3.214 -10.706 2.295 1.00 0.00 O ATOM 0 H SER A 37 -2.623 -8.135 0.977 1.00 0.00 H new ATOM 0 HA SER A 37 -4.662 -7.944 3.011 1.00 0.00 H new ATOM 0 HB2 SER A 37 -6.161 -8.755 1.162 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.334 -7.255 0.790 1.00 0.00 H new ATOM 0 HG SER A 37 -5.258 -8.761 -0.973 1.00 0.00 H new