USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 1 GLY N :NH3+ 170:sc= 0.963 (180deg=0.889) USER MOD Single : A 6 ASN : amide:sc= 0.344 K(o=0.34,f=-4.7!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 11 HIS : no HD1:sc= -1.32 X(o=-1.3,f=-1.7) USER MOD Single : A 13 HIS : no HD1:sc= -3.23! C(o=-3.2!,f=-4.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 3:sc= 0.806 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.171 K(o=-0.17,f=-1.7) USER MOD Single : A 34 THR OG1 : rot 102:sc= 0.509 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.999 4.325 2.517 1.00 0.00 N ATOM 2 CA GLY A 1 -6.856 5.217 2.878 1.00 0.00 C ATOM 3 C GLY A 1 -5.649 4.921 1.978 1.00 0.00 C ATOM 4 O GLY A 1 -5.648 3.971 1.216 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.747 4.412 3.234 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.376 4.602 1.588 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.671 3.339 2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.152 6.261 2.771 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.585 5.068 3.923 1.00 0.00 H new ATOM 10 N PHE A 2 -4.621 5.736 2.071 1.00 0.00 N ATOM 11 CA PHE A 2 -3.389 5.531 1.235 1.00 0.00 C ATOM 12 C PHE A 2 -3.757 5.502 -0.261 1.00 0.00 C ATOM 13 O PHE A 2 -3.106 4.846 -1.058 1.00 0.00 O ATOM 14 CB PHE A 2 -2.715 4.208 1.628 1.00 0.00 C ATOM 15 CG PHE A 2 -2.456 4.183 3.118 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.462 5.001 3.672 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.210 3.342 3.944 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.224 4.976 5.051 1.00 0.00 C ATOM 19 CE2 PHE A 2 -2.973 3.317 5.323 1.00 0.00 C ATOM 20 CZ PHE A 2 -1.980 4.135 5.877 1.00 0.00 C ATOM 0 H PHE A 2 -4.582 6.541 2.696 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.700 6.357 1.411 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.351 3.369 1.347 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.777 4.093 1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.880 5.650 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.976 2.711 3.517 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.457 5.605 5.478 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.555 2.667 5.960 1.00 0.00 H new ATOM 0 HZ PHE A 2 -1.797 4.117 6.941 1.00 0.00 H new ATOM 30 N GLY A 3 -4.794 6.212 -0.645 1.00 0.00 N ATOM 31 CA GLY A 3 -5.212 6.235 -2.078 1.00 0.00 C ATOM 32 C GLY A 3 -5.777 4.867 -2.481 1.00 0.00 C ATOM 33 O GLY A 3 -5.359 4.284 -3.461 1.00 0.00 O ATOM 0 H GLY A 3 -5.369 6.778 -0.021 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.964 7.009 -2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.360 6.487 -2.710 1.00 0.00 H new ATOM 37 N CYS A 4 -6.728 4.356 -1.733 1.00 0.00 N ATOM 38 CA CYS A 4 -7.330 3.029 -2.072 1.00 0.00 C ATOM 39 C CYS A 4 -8.751 3.239 -2.619 1.00 0.00 C ATOM 40 O CYS A 4 -9.370 4.251 -2.343 1.00 0.00 O ATOM 41 CB CYS A 4 -7.390 2.155 -0.816 1.00 0.00 C ATOM 42 SG CYS A 4 -5.795 1.335 -0.571 1.00 0.00 S ATOM 0 H CYS A 4 -7.113 4.803 -0.901 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.717 2.535 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.634 2.766 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.181 1.412 -0.915 1.00 0.00 H new ATOM 47 N PRO A 5 -9.234 2.274 -3.379 1.00 0.00 N ATOM 48 CA PRO A 5 -8.488 1.038 -3.720 1.00 0.00 C ATOM 49 C PRO A 5 -7.514 1.252 -4.901 1.00 0.00 C ATOM 50 O PRO A 5 -7.119 0.300 -5.553 1.00 0.00 O ATOM 51 CB PRO A 5 -9.600 0.063 -4.122 1.00 0.00 C ATOM 52 CG PRO A 5 -10.813 0.925 -4.549 1.00 0.00 C ATOM 53 CD PRO A 5 -10.595 2.327 -3.953 1.00 0.00 C ATOM 0 HA PRO A 5 -7.868 0.690 -2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.274 -0.580 -4.940 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.863 -0.589 -3.289 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.889 0.974 -5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.744 0.490 -4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.674 3.100 -4.717 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.340 2.555 -3.190 1.00 0.00 H new ATOM 61 N ASN A 6 -7.124 2.479 -5.181 1.00 0.00 N ATOM 62 CA ASN A 6 -6.179 2.743 -6.317 1.00 0.00 C ATOM 63 C ASN A 6 -4.886 1.932 -6.132 1.00 0.00 C ATOM 64 O ASN A 6 -4.293 1.919 -5.067 1.00 0.00 O ATOM 65 CB ASN A 6 -5.839 4.238 -6.361 1.00 0.00 C ATOM 66 CG ASN A 6 -5.292 4.603 -7.743 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.131 4.383 -8.027 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.083 5.154 -8.622 1.00 0.00 N ATOM 0 H ASN A 6 -7.421 3.310 -4.669 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.656 2.444 -7.251 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.728 4.829 -6.144 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.103 4.476 -5.593 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.727 5.399 -9.546 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.058 5.339 -8.386 1.00 0.00 H new ATOM 75 N ASN A 7 -4.451 1.255 -7.170 1.00 0.00 N ATOM 76 CA ASN A 7 -3.201 0.434 -7.082 1.00 0.00 C ATOM 77 C ASN A 7 -1.969 1.345 -7.169 1.00 0.00 C ATOM 78 O ASN A 7 -0.978 1.118 -6.501 1.00 0.00 O ATOM 79 CB ASN A 7 -3.165 -0.574 -8.238 1.00 0.00 C ATOM 80 CG ASN A 7 -4.152 -1.713 -7.964 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.244 -1.727 -8.499 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.814 -2.677 -7.151 1.00 0.00 N ATOM 0 H ASN A 7 -4.912 1.236 -8.080 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.192 -0.097 -6.130 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.420 -0.077 -9.174 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.157 -0.973 -8.353 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.465 -3.440 -6.966 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.899 -2.667 -6.701 1.00 0.00 H new ATOM 89 N TYR A 8 -2.025 2.367 -7.992 1.00 0.00 N ATOM 90 CA TYR A 8 -0.863 3.296 -8.136 1.00 0.00 C ATOM 91 C TYR A 8 -0.627 4.042 -6.817 1.00 0.00 C ATOM 92 O TYR A 8 0.474 4.057 -6.297 1.00 0.00 O ATOM 93 CB TYR A 8 -1.158 4.305 -9.253 1.00 0.00 C ATOM 94 CG TYR A 8 0.121 4.981 -9.688 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.992 4.331 -10.571 1.00 0.00 C ATOM 96 CD2 TYR A 8 0.434 6.259 -9.210 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.175 4.959 -10.976 1.00 0.00 C ATOM 98 CE2 TYR A 8 1.617 6.888 -9.616 1.00 0.00 C ATOM 99 CZ TYR A 8 2.488 6.238 -10.499 1.00 0.00 C ATOM 100 OH TYR A 8 3.654 6.858 -10.900 1.00 0.00 O ATOM 0 H TYR A 8 -2.832 2.596 -8.572 1.00 0.00 H new ATOM 0 HA TYR A 8 0.030 2.724 -8.386 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.618 3.797 -10.101 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.872 5.050 -8.902 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.751 3.345 -10.939 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.237 6.760 -8.528 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.847 4.457 -11.657 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.858 7.874 -9.248 1.00 0.00 H new ATOM 0 HH TYR A 8 3.717 7.740 -10.478 1.00 0.00 H new ATOM 110 N GLN A 9 -1.653 4.659 -6.277 1.00 0.00 N ATOM 111 CA GLN A 9 -1.499 5.410 -4.992 1.00 0.00 C ATOM 112 C GLN A 9 -1.119 4.442 -3.865 1.00 0.00 C ATOM 113 O GLN A 9 -0.277 4.746 -3.039 1.00 0.00 O ATOM 114 CB GLN A 9 -2.816 6.111 -4.649 1.00 0.00 C ATOM 115 CG GLN A 9 -3.131 7.162 -5.720 1.00 0.00 C ATOM 116 CD GLN A 9 -2.386 8.462 -5.404 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.276 8.668 -5.854 1.00 0.00 O ATOM 118 NE2 GLN A 9 -2.957 9.355 -4.642 1.00 0.00 N ATOM 0 H GLN A 9 -2.593 4.674 -6.674 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.710 6.154 -5.102 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.624 5.382 -4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.744 6.585 -3.670 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.837 6.793 -6.703 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.205 7.347 -5.757 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.889 9.182 -4.264 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.472 10.225 -4.424 1.00 0.00 H new ATOM 127 N CYS A 10 -1.723 3.276 -3.833 1.00 0.00 N ATOM 128 CA CYS A 10 -1.387 2.281 -2.769 1.00 0.00 C ATOM 129 C CYS A 10 0.061 1.819 -2.951 1.00 0.00 C ATOM 130 O CYS A 10 0.803 1.682 -1.994 1.00 0.00 O ATOM 131 CB CYS A 10 -2.318 1.074 -2.879 1.00 0.00 C ATOM 132 SG CYS A 10 -2.213 0.096 -1.361 1.00 0.00 S ATOM 0 H CYS A 10 -2.434 2.973 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.509 2.743 -1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.344 1.405 -3.041 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.040 0.463 -3.738 1.00 0.00 H new ATOM 137 N HIS A 11 0.466 1.590 -4.180 1.00 0.00 N ATOM 138 CA HIS A 11 1.865 1.149 -4.449 1.00 0.00 C ATOM 139 C HIS A 11 2.835 2.279 -4.079 1.00 0.00 C ATOM 140 O HIS A 11 3.908 2.036 -3.560 1.00 0.00 O ATOM 141 CB HIS A 11 2.017 0.807 -5.936 1.00 0.00 C ATOM 142 CG HIS A 11 3.178 -0.132 -6.126 1.00 0.00 C ATOM 143 ND1 HIS A 11 3.008 -1.436 -6.560 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.529 0.032 -5.950 1.00 0.00 C ATOM 145 CE1 HIS A 11 4.228 -2.002 -6.632 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.191 -1.149 -6.271 1.00 0.00 N ATOM 0 H HIS A 11 -0.119 1.692 -5.009 1.00 0.00 H new ATOM 0 HA HIS A 11 2.091 0.266 -3.851 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.101 0.348 -6.309 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.175 1.718 -6.514 1.00 0.00 H new ATOM 0 HD2 HIS A 11 5.006 0.940 -5.613 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.406 -3.021 -6.943 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.195 -1.326 -6.238 1.00 0.00 H new ATOM 154 N ARG A 12 2.456 3.512 -4.337 1.00 0.00 N ATOM 155 CA ARG A 12 3.341 4.672 -3.999 1.00 0.00 C ATOM 156 C ARG A 12 3.570 4.721 -2.482 1.00 0.00 C ATOM 157 O ARG A 12 4.665 4.998 -2.024 1.00 0.00 O ATOM 158 CB ARG A 12 2.677 5.974 -4.461 1.00 0.00 C ATOM 159 CG ARG A 12 3.742 7.057 -4.642 1.00 0.00 C ATOM 160 CD ARG A 12 3.091 8.333 -5.182 1.00 0.00 C ATOM 161 NE ARG A 12 3.564 9.507 -4.393 1.00 0.00 N ATOM 162 CZ ARG A 12 3.951 10.594 -5.007 1.00 0.00 C ATOM 163 NH1 ARG A 12 3.062 11.438 -5.461 1.00 0.00 N ATOM 164 NH2 ARG A 12 5.227 10.834 -5.166 1.00 0.00 N ATOM 0 H ARG A 12 1.567 3.763 -4.769 1.00 0.00 H new ATOM 0 HA ARG A 12 4.300 4.555 -4.504 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.147 5.811 -5.399 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.937 6.296 -3.729 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.232 7.262 -3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.513 6.711 -5.330 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.342 8.464 -6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.006 8.254 -5.121 1.00 0.00 H new ATOM 0 HE ARG A 12 3.585 9.462 -3.374 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.068 11.248 -5.336 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.363 12.287 -5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.918 10.173 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.531 11.682 -5.645 1.00 0.00 H new ATOM 178 N HIS A 13 2.545 4.447 -1.705 1.00 0.00 N ATOM 179 CA HIS A 13 2.689 4.464 -0.216 1.00 0.00 C ATOM 180 C HIS A 13 3.654 3.349 0.212 1.00 0.00 C ATOM 181 O HIS A 13 4.509 3.547 1.054 1.00 0.00 O ATOM 182 CB HIS A 13 1.314 4.242 0.431 1.00 0.00 C ATOM 183 CG HIS A 13 1.470 4.049 1.916 1.00 0.00 C ATOM 184 ND1 HIS A 13 2.006 5.029 2.739 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.170 2.993 2.739 1.00 0.00 C ATOM 186 CE1 HIS A 13 2.012 4.545 3.994 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.513 3.307 4.050 1.00 0.00 N ATOM 0 H HIS A 13 1.612 4.212 -2.043 1.00 0.00 H new ATOM 0 HA HIS A 13 3.085 5.427 0.106 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.667 5.097 0.233 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.832 3.369 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.733 2.059 2.417 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.376 5.091 4.852 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.406 2.719 4.876 1.00 0.00 H new ATOM 195 N CYS A 14 3.522 2.180 -0.370 1.00 0.00 N ATOM 196 CA CYS A 14 4.430 1.046 -0.013 1.00 0.00 C ATOM 197 C CYS A 14 5.872 1.392 -0.411 1.00 0.00 C ATOM 198 O CYS A 14 6.816 1.003 0.253 1.00 0.00 O ATOM 199 CB CYS A 14 3.984 -0.215 -0.757 1.00 0.00 C ATOM 200 SG CYS A 14 2.290 -0.631 -0.273 1.00 0.00 S ATOM 0 H CYS A 14 2.822 1.963 -1.079 1.00 0.00 H new ATOM 0 HA CYS A 14 4.385 0.872 1.062 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.037 -0.053 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.654 -1.043 -0.526 1.00 0.00 H new ATOM 205 N LYS A 15 6.040 2.119 -1.495 1.00 0.00 N ATOM 206 CA LYS A 15 7.411 2.501 -1.959 1.00 0.00 C ATOM 207 C LYS A 15 8.070 3.440 -0.939 1.00 0.00 C ATOM 208 O LYS A 15 9.234 3.286 -0.616 1.00 0.00 O ATOM 209 CB LYS A 15 7.313 3.209 -3.314 1.00 0.00 C ATOM 210 CG LYS A 15 6.983 2.187 -4.406 1.00 0.00 C ATOM 211 CD LYS A 15 8.155 2.082 -5.386 1.00 0.00 C ATOM 212 CE LYS A 15 7.946 0.873 -6.302 1.00 0.00 C ATOM 213 NZ LYS A 15 9.025 0.828 -7.331 1.00 0.00 N ATOM 0 H LYS A 15 5.279 2.465 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 15 8.017 1.600 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.543 3.979 -3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.254 3.710 -3.543 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.783 1.214 -3.958 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.079 2.486 -4.936 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.230 2.993 -5.980 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.092 1.980 -4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.952 -0.045 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.971 0.936 -6.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.879 0.006 -7.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.999 1.699 -7.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.949 0.748 -6.861 1.00 0.00 H new ATOM 227 N SER A 16 7.338 4.408 -0.430 1.00 0.00 N ATOM 228 CA SER A 16 7.928 5.354 0.570 1.00 0.00 C ATOM 229 C SER A 16 8.261 4.602 1.867 1.00 0.00 C ATOM 230 O SER A 16 9.173 4.975 2.584 1.00 0.00 O ATOM 231 CB SER A 16 6.945 6.495 0.867 1.00 0.00 C ATOM 232 OG SER A 16 5.654 5.967 1.142 1.00 0.00 O ATOM 0 H SER A 16 6.361 4.581 -0.665 1.00 0.00 H new ATOM 0 HA SER A 16 8.843 5.777 0.156 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.298 7.077 1.718 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.895 7.174 0.016 1.00 0.00 H new ATOM 0 HG SER A 16 5.692 4.988 1.132 1.00 0.00 H new ATOM 238 N ILE A 17 7.542 3.541 2.169 1.00 0.00 N ATOM 239 CA ILE A 17 7.831 2.759 3.412 1.00 0.00 C ATOM 240 C ILE A 17 9.163 2.010 3.232 1.00 0.00 C ATOM 241 O ILE A 17 9.390 1.397 2.203 1.00 0.00 O ATOM 242 CB ILE A 17 6.700 1.751 3.669 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.378 2.501 3.863 1.00 0.00 C ATOM 244 CG2 ILE A 17 7.006 0.939 4.932 1.00 0.00 C ATOM 245 CD1 ILE A 17 4.208 1.578 3.516 1.00 0.00 C ATOM 0 H ILE A 17 6.769 3.186 1.606 1.00 0.00 H new ATOM 0 HA ILE A 17 7.900 3.436 4.264 1.00 0.00 H new ATOM 0 HB ILE A 17 6.620 1.079 2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.291 2.844 4.894 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.355 3.388 3.230 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.201 0.226 5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.945 0.401 4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.090 1.612 5.786 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.269 2.113 3.655 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.293 1.257 2.478 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.228 0.705 4.168 1.00 0.00 H new ATOM 257 N PRO A 18 10.005 2.085 4.241 1.00 0.00 N ATOM 258 CA PRO A 18 11.330 1.429 4.226 1.00 0.00 C ATOM 259 C PRO A 18 11.199 -0.085 4.454 1.00 0.00 C ATOM 260 O PRO A 18 10.449 -0.535 5.304 1.00 0.00 O ATOM 261 CB PRO A 18 12.078 2.100 5.382 1.00 0.00 C ATOM 262 CG PRO A 18 10.997 2.673 6.328 1.00 0.00 C ATOM 263 CD PRO A 18 9.715 2.825 5.489 1.00 0.00 C ATOM 0 HA PRO A 18 11.845 1.537 3.272 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.710 1.382 5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.731 2.891 5.014 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.830 2.007 7.174 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.309 3.634 6.736 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.850 2.410 6.006 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.493 3.873 5.288 1.00 0.00 H new ATOM 271 N GLY A 19 11.931 -0.866 3.694 1.00 0.00 N ATOM 272 CA GLY A 19 11.869 -2.354 3.844 1.00 0.00 C ATOM 273 C GLY A 19 10.664 -2.906 3.074 1.00 0.00 C ATOM 274 O GLY A 19 10.021 -3.844 3.511 1.00 0.00 O ATOM 0 H GLY A 19 12.572 -0.534 2.973 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.788 -2.805 3.470 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.790 -2.619 4.898 1.00 0.00 H new ATOM 278 N ARG A 20 10.359 -2.335 1.931 1.00 0.00 N ATOM 279 CA ARG A 20 9.198 -2.822 1.123 1.00 0.00 C ATOM 280 C ARG A 20 9.509 -2.698 -0.372 1.00 0.00 C ATOM 281 O ARG A 20 10.523 -2.149 -0.769 1.00 0.00 O ATOM 282 CB ARG A 20 7.955 -1.986 1.450 1.00 0.00 C ATOM 283 CG ARG A 20 7.043 -2.764 2.405 1.00 0.00 C ATOM 284 CD ARG A 20 7.326 -2.341 3.848 1.00 0.00 C ATOM 285 NE ARG A 20 6.053 -2.339 4.626 1.00 0.00 N ATOM 286 CZ ARG A 20 5.822 -3.284 5.500 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.436 -3.269 6.657 1.00 0.00 N ATOM 288 NH2 ARG A 20 4.979 -4.242 5.218 1.00 0.00 N ATOM 0 H ARG A 20 10.867 -1.550 1.523 1.00 0.00 H new ATOM 0 HA ARG A 20 9.013 -3.868 1.367 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.251 -1.040 1.904 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.416 -1.745 0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.998 -2.576 2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.210 -3.835 2.291 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.042 -3.024 4.304 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.777 -1.349 3.865 1.00 0.00 H new ATOM 0 HE ARG A 20 5.364 -1.602 4.476 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.094 -2.521 6.876 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.256 -4.006 7.339 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.502 -4.252 4.317 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.798 -4.979 5.899 1.00 0.00 H new ATOM 302 N CYS A 21 8.629 -3.201 -1.200 1.00 0.00 N ATOM 303 CA CYS A 21 8.836 -3.120 -2.678 1.00 0.00 C ATOM 304 C CYS A 21 7.515 -2.736 -3.351 1.00 0.00 C ATOM 305 O CYS A 21 7.445 -1.769 -4.089 1.00 0.00 O ATOM 306 CB CYS A 21 9.315 -4.476 -3.209 1.00 0.00 C ATOM 307 SG CYS A 21 10.968 -4.286 -3.923 1.00 0.00 S ATOM 0 H CYS A 21 7.769 -3.668 -0.913 1.00 0.00 H new ATOM 0 HA CYS A 21 9.591 -2.366 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.336 -5.209 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.622 -4.851 -3.962 1.00 0.00 H new ATOM 312 N GLY A 22 6.467 -3.483 -3.092 1.00 0.00 N ATOM 313 CA GLY A 22 5.139 -3.169 -3.702 1.00 0.00 C ATOM 314 C GLY A 22 4.022 -3.434 -2.686 1.00 0.00 C ATOM 315 O GLY A 22 4.270 -3.881 -1.577 1.00 0.00 O ATOM 0 H GLY A 22 6.477 -4.300 -2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.113 -2.127 -4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.985 -3.779 -4.592 1.00 0.00 H new ATOM 319 N GLY A 23 2.793 -3.165 -3.056 1.00 0.00 N ATOM 320 CA GLY A 23 1.655 -3.403 -2.115 1.00 0.00 C ATOM 321 C GLY A 23 0.321 -3.387 -2.869 1.00 0.00 C ATOM 322 O GLY A 23 0.274 -3.258 -4.081 1.00 0.00 O ATOM 0 H GLY A 23 2.530 -2.791 -3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.785 -4.362 -1.614 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.650 -2.637 -1.340 1.00 0.00 H new ATOM 326 N TYR A 24 -0.766 -3.523 -2.147 1.00 0.00 N ATOM 327 CA TYR A 24 -2.117 -3.525 -2.789 1.00 0.00 C ATOM 328 C TYR A 24 -3.179 -3.070 -1.774 1.00 0.00 C ATOM 329 O TYR A 24 -2.954 -3.082 -0.576 1.00 0.00 O ATOM 330 CB TYR A 24 -2.444 -4.943 -3.279 1.00 0.00 C ATOM 331 CG TYR A 24 -2.632 -5.867 -2.094 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.520 -6.459 -1.480 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.920 -6.126 -1.610 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.699 -7.309 -0.382 1.00 0.00 C ATOM 335 CE2 TYR A 24 -4.098 -6.975 -0.513 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.988 -7.566 0.101 1.00 0.00 C ATOM 337 OH TYR A 24 -3.165 -8.402 1.183 1.00 0.00 O ATOM 0 H TYR A 24 -0.774 -3.633 -1.133 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.117 -2.837 -3.635 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.349 -4.928 -3.886 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.639 -5.312 -3.915 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.526 -6.260 -1.853 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.777 -5.670 -2.084 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.843 -7.766 0.092 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.092 -7.174 -0.140 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.120 -8.472 1.390 1.00 0.00 H new ATOM 347 N CYS A 25 -4.339 -2.680 -2.249 1.00 0.00 N ATOM 348 CA CYS A 25 -5.427 -2.233 -1.324 1.00 0.00 C ATOM 349 C CYS A 25 -6.239 -3.450 -0.866 1.00 0.00 C ATOM 350 O CYS A 25 -6.954 -4.058 -1.644 1.00 0.00 O ATOM 351 CB CYS A 25 -6.349 -1.248 -2.049 1.00 0.00 C ATOM 352 SG CYS A 25 -5.484 0.323 -2.291 1.00 0.00 S ATOM 0 H CYS A 25 -4.578 -2.652 -3.240 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.985 -1.742 -0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.654 -1.660 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.258 -1.089 -1.468 1.00 0.00 H new ATOM 357 N GLY A 26 -6.135 -3.805 0.390 1.00 0.00 N ATOM 358 CA GLY A 26 -6.894 -4.983 0.910 1.00 0.00 C ATOM 359 C GLY A 26 -6.691 -5.104 2.423 1.00 0.00 C ATOM 360 O GLY A 26 -5.657 -4.732 2.952 1.00 0.00 O ATOM 0 H GLY A 26 -5.555 -3.328 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.955 -4.873 0.684 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.555 -5.893 0.414 1.00 0.00 H new ATOM 364 N GLY A 27 -7.674 -5.622 3.118 1.00 0.00 N ATOM 365 CA GLY A 27 -7.563 -5.775 4.600 1.00 0.00 C ATOM 366 C GLY A 27 -8.808 -5.186 5.260 1.00 0.00 C ATOM 367 O GLY A 27 -9.533 -5.871 5.957 1.00 0.00 O ATOM 0 H GLY A 27 -8.554 -5.947 2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.461 -6.828 4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.669 -5.268 4.964 1.00 0.00 H new ATOM 371 N TRP A 28 -9.058 -3.918 5.035 1.00 0.00 N ATOM 372 CA TRP A 28 -10.257 -3.257 5.633 1.00 0.00 C ATOM 373 C TRP A 28 -11.108 -2.643 4.514 1.00 0.00 C ATOM 374 O TRP A 28 -10.876 -1.526 4.083 1.00 0.00 O ATOM 375 CB TRP A 28 -9.801 -2.164 6.609 1.00 0.00 C ATOM 376 CG TRP A 28 -10.987 -1.561 7.301 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.631 -2.105 8.361 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.675 -0.309 7.006 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.664 -1.265 8.737 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.732 -0.146 7.932 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.486 0.691 6.035 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.570 0.969 7.898 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.328 1.814 5.997 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.367 1.953 6.928 1.00 0.00 C ATOM 0 H TRP A 28 -8.477 -3.310 4.458 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.854 -3.991 6.174 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.117 -2.586 7.345 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.253 -1.391 6.071 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.379 -3.042 8.835 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -13.298 -1.450 9.514 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.688 0.594 5.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.370 1.070 8.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.174 2.575 5.246 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -14.010 2.820 6.895 1.00 0.00 H new ATOM 395 N HIS A 29 -12.095 -3.376 4.047 1.00 0.00 N ATOM 396 CA HIS A 29 -12.991 -2.868 2.958 1.00 0.00 C ATOM 397 C HIS A 29 -12.161 -2.489 1.720 1.00 0.00 C ATOM 398 O HIS A 29 -12.501 -1.571 0.993 1.00 0.00 O ATOM 399 CB HIS A 29 -13.760 -1.642 3.472 1.00 0.00 C ATOM 400 CG HIS A 29 -14.529 -2.016 4.711 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.792 -1.105 5.719 1.00 0.00 N ATOM 402 CD2 HIS A 29 -15.077 -3.204 5.126 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.468 -1.754 6.685 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.670 -3.036 6.373 1.00 0.00 N ATOM 0 H HIS A 29 -12.319 -4.314 4.379 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.696 -3.649 2.674 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -13.067 -0.830 3.692 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.442 -1.279 2.703 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.523 -0.121 5.728 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -15.052 -4.129 4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.806 -1.293 7.601 1.00 0.00 H new ATOM 412 N ARG A 30 -11.075 -3.194 1.480 1.00 0.00 N ATOM 413 CA ARG A 30 -10.203 -2.889 0.298 1.00 0.00 C ATOM 414 C ARG A 30 -9.715 -1.428 0.374 1.00 0.00 C ATOM 415 O ARG A 30 -9.442 -0.799 -0.635 1.00 0.00 O ATOM 416 CB ARG A 30 -11.001 -3.116 -0.995 1.00 0.00 C ATOM 417 CG ARG A 30 -10.045 -3.216 -2.188 1.00 0.00 C ATOM 418 CD ARG A 30 -10.814 -3.680 -3.430 1.00 0.00 C ATOM 419 NE ARG A 30 -10.066 -3.279 -4.659 1.00 0.00 N ATOM 420 CZ ARG A 30 -10.704 -3.071 -5.782 1.00 0.00 C ATOM 421 NH1 ARG A 30 -11.631 -2.151 -5.846 1.00 0.00 N ATOM 422 NH2 ARG A 30 -10.414 -3.784 -6.839 1.00 0.00 N ATOM 0 H ARG A 30 -10.755 -3.972 2.057 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.335 -3.549 0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.591 -4.029 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.703 -2.296 -1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.581 -2.248 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.241 -3.917 -1.964 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.943 -4.762 -3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.811 -3.240 -3.439 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.053 -3.167 -4.623 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.856 -1.596 -5.021 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.129 -1.988 -6.721 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.691 -4.502 -6.787 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.911 -3.623 -7.715 1.00 0.00 H new ATOM 436 N LEU A 31 -9.605 -0.887 1.567 1.00 0.00 N ATOM 437 CA LEU A 31 -9.141 0.526 1.723 1.00 0.00 C ATOM 438 C LEU A 31 -7.772 0.566 2.422 1.00 0.00 C ATOM 439 O LEU A 31 -7.089 1.575 2.388 1.00 0.00 O ATOM 440 CB LEU A 31 -10.164 1.307 2.554 1.00 0.00 C ATOM 441 CG LEU A 31 -11.438 1.522 1.731 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.578 1.955 2.654 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.193 2.611 0.681 1.00 0.00 C ATOM 0 H LEU A 31 -9.818 -1.368 2.441 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.044 0.978 0.736 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.397 0.761 3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.746 2.268 2.854 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.707 0.590 1.234 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.484 2.108 2.067 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.756 1.181 3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.308 2.886 3.153 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.100 2.763 0.096 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.922 3.542 1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.382 2.304 0.020 1.00 0.00 H new ATOM 455 N ARG A 32 -7.362 -0.516 3.052 1.00 0.00 N ATOM 456 CA ARG A 32 -6.038 -0.534 3.744 1.00 0.00 C ATOM 457 C ARG A 32 -4.948 -0.917 2.737 1.00 0.00 C ATOM 458 O ARG A 32 -5.150 -1.764 1.886 1.00 0.00 O ATOM 459 CB ARG A 32 -6.070 -1.559 4.885 1.00 0.00 C ATOM 460 CG ARG A 32 -4.775 -1.476 5.701 1.00 0.00 C ATOM 461 CD ARG A 32 -4.787 -0.210 6.563 1.00 0.00 C ATOM 462 NE ARG A 32 -3.585 -0.200 7.447 1.00 0.00 N ATOM 463 CZ ARG A 32 -3.653 0.330 8.640 1.00 0.00 C ATOM 464 NH1 ARG A 32 -4.289 -0.295 9.596 1.00 0.00 N ATOM 465 NH2 ARG A 32 -3.084 1.484 8.875 1.00 0.00 N ATOM 0 H ARG A 32 -7.892 -1.385 3.114 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.825 0.453 4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.928 -1.371 5.530 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.190 -2.564 4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.676 -2.358 6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.913 -1.465 5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.792 0.676 5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.695 -0.175 7.165 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.709 -0.607 7.120 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.731 -1.195 9.411 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.343 0.117 10.527 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.588 1.970 8.128 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.137 1.898 9.806 1.00 0.00 H new ATOM 479 N CYS A 33 -3.793 -0.300 2.829 1.00 0.00 N ATOM 480 CA CYS A 33 -2.686 -0.625 1.880 1.00 0.00 C ATOM 481 C CYS A 33 -1.785 -1.705 2.488 1.00 0.00 C ATOM 482 O CYS A 33 -1.073 -1.466 3.450 1.00 0.00 O ATOM 483 CB CYS A 33 -1.861 0.632 1.595 1.00 0.00 C ATOM 484 SG CYS A 33 -2.508 1.444 0.114 1.00 0.00 S ATOM 0 H CYS A 33 -3.571 0.415 3.522 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.112 -0.994 0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.906 1.312 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.813 0.369 1.452 1.00 0.00 H new ATOM 489 N THR A 34 -1.812 -2.890 1.929 1.00 0.00 N ATOM 490 CA THR A 34 -0.964 -3.998 2.456 1.00 0.00 C ATOM 491 C THR A 34 0.310 -4.106 1.605 1.00 0.00 C ATOM 492 O THR A 34 0.267 -4.474 0.443 1.00 0.00 O ATOM 493 CB THR A 34 -1.752 -5.313 2.400 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.887 -5.220 3.256 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.861 -6.469 2.861 1.00 0.00 C ATOM 0 H THR A 34 -2.390 -3.136 1.125 1.00 0.00 H new ATOM 0 HA THR A 34 -0.687 -3.796 3.491 1.00 0.00 H new ATOM 0 HB THR A 34 -2.078 -5.495 1.376 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.688 -5.045 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.424 -7.401 2.820 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.008 -6.541 2.208 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.532 -6.289 3.884 1.00 0.00 H new ATOM 503 N CYS A 35 1.441 -3.777 2.182 1.00 0.00 N ATOM 504 CA CYS A 35 2.734 -3.844 1.430 1.00 0.00 C ATOM 505 C CYS A 35 3.546 -5.056 1.900 1.00 0.00 C ATOM 506 O CYS A 35 3.442 -5.478 3.038 1.00 0.00 O ATOM 507 CB CYS A 35 3.543 -2.567 1.682 1.00 0.00 C ATOM 508 SG CYS A 35 2.439 -1.132 1.677 1.00 0.00 S ATOM 0 H CYS A 35 1.524 -3.463 3.149 1.00 0.00 H new ATOM 0 HA CYS A 35 2.522 -3.939 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.061 -2.636 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.308 -2.452 0.914 1.00 0.00 H new ATOM 513 N TYR A 36 4.358 -5.613 1.034 1.00 0.00 N ATOM 514 CA TYR A 36 5.185 -6.801 1.427 1.00 0.00 C ATOM 515 C TYR A 36 6.676 -6.437 1.409 1.00 0.00 C ATOM 516 O TYR A 36 7.108 -5.575 0.663 1.00 0.00 O ATOM 517 CB TYR A 36 4.929 -7.976 0.466 1.00 0.00 C ATOM 518 CG TYR A 36 4.615 -7.472 -0.928 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.654 -7.134 -1.804 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.282 -7.345 -1.341 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.360 -6.670 -3.091 1.00 0.00 C ATOM 522 CE2 TYR A 36 2.989 -6.881 -2.627 1.00 0.00 C ATOM 523 CZ TYR A 36 4.028 -6.544 -3.504 1.00 0.00 C ATOM 524 OH TYR A 36 3.742 -6.086 -4.775 1.00 0.00 O ATOM 0 H TYR A 36 4.485 -5.298 0.072 1.00 0.00 H new ATOM 0 HA TYR A 36 4.900 -7.100 2.436 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.805 -8.624 0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.100 -8.579 0.835 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.682 -7.231 -1.486 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.481 -7.606 -0.666 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.161 -6.409 -3.766 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.961 -6.782 -2.944 1.00 0.00 H new ATOM 0 HH TYR A 36 2.771 -6.059 -4.902 1.00 0.00 H new ATOM 534 N ARG A 37 7.461 -7.097 2.230 1.00 0.00 N ATOM 535 CA ARG A 37 8.929 -6.810 2.278 1.00 0.00 C ATOM 536 C ARG A 37 9.594 -7.265 0.975 1.00 0.00 C ATOM 537 O ARG A 37 9.246 -8.288 0.410 1.00 0.00 O ATOM 538 CB ARG A 37 9.563 -7.556 3.453 1.00 0.00 C ATOM 539 CG ARG A 37 9.411 -6.723 4.727 1.00 0.00 C ATOM 540 CD ARG A 37 9.708 -7.591 5.949 1.00 0.00 C ATOM 541 NE ARG A 37 9.098 -6.966 7.157 1.00 0.00 N ATOM 542 CZ ARG A 37 8.427 -7.698 8.004 1.00 0.00 C ATOM 543 NH1 ARG A 37 7.263 -8.187 7.664 1.00 0.00 N ATOM 544 NH2 ARG A 37 8.918 -7.935 9.191 1.00 0.00 N ATOM 0 H ARG A 37 7.145 -7.825 2.871 1.00 0.00 H new ATOM 0 HA ARG A 37 9.074 -5.737 2.404 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.085 -8.527 3.581 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.618 -7.744 3.252 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.091 -5.872 4.700 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.400 -6.321 4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.307 -8.594 5.803 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.785 -7.694 6.083 1.00 0.00 H new ATOM 0 HE ARG A 37 9.205 -5.965 7.322 1.00 0.00 H new ATOM 0 HH11 ARG A 37 6.881 -7.996 6.738 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.737 -8.759 8.325 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.824 -7.548 9.455 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.395 -8.507 9.854 1.00 0.00 H new ATOM 558 N CYS A 38 10.553 -6.509 0.503 1.00 0.00 N ATOM 559 CA CYS A 38 11.261 -6.877 -0.762 1.00 0.00 C ATOM 560 C CYS A 38 12.353 -7.910 -0.460 1.00 0.00 C ATOM 561 O CYS A 38 13.151 -7.737 0.445 1.00 0.00 O ATOM 562 CB CYS A 38 11.897 -5.629 -1.379 1.00 0.00 C ATOM 563 SG CYS A 38 12.014 -5.842 -3.172 1.00 0.00 S ATOM 0 H CYS A 38 10.878 -5.648 0.942 1.00 0.00 H new ATOM 0 HA CYS A 38 10.543 -7.302 -1.464 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.299 -4.748 -1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.888 -5.464 -0.955 1.00 0.00 H new