USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 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+ 171:sc= 1.11 (180deg=1.04) USER MOD Single : A 6 ASN : amide:sc= -0.582 K(o=-0.58,f=-6.7!) USER MOD Single : A 7 ASN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0.471 K(o=0.47,f=-2.5!) USER MOD Single : A 11 HIS : no HE2:sc= -0.289 K(o=-0.29,f=-1.7) USER MOD Single : A 13 HIS : no HD1:sc= -3.45! C(o=-3.4!,f=-4.5!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 10:sc= 0.938 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.231 K(o=-0.23,f=-1.4) USER MOD Single : A 34 THR OG1 : rot 107:sc= 0.338 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.044 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.958 4.545 2.190 1.00 0.00 N ATOM 2 CA GLY A 1 -6.838 5.467 2.549 1.00 0.00 C ATOM 3 C GLY A 1 -5.600 5.147 1.702 1.00 0.00 C ATOM 4 O GLY A 1 -5.556 4.155 0.996 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.737 4.665 2.868 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.296 4.766 1.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.621 3.561 2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.142 6.501 2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.600 5.367 3.608 1.00 0.00 H new ATOM 10 N PHE A 2 -4.592 5.989 1.776 1.00 0.00 N ATOM 11 CA PHE A 2 -3.333 5.766 0.989 1.00 0.00 C ATOM 12 C PHE A 2 -3.655 5.655 -0.515 1.00 0.00 C ATOM 13 O PHE A 2 -2.952 4.996 -1.263 1.00 0.00 O ATOM 14 CB PHE A 2 -2.648 4.475 1.465 1.00 0.00 C ATOM 15 CG PHE A 2 -2.510 4.486 2.971 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.596 5.350 3.587 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.297 3.629 3.751 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.469 5.356 4.982 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.171 3.636 5.145 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.257 4.500 5.761 1.00 0.00 C ATOM 0 H PHE A 2 -4.589 6.829 2.354 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.665 6.613 1.146 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.230 3.608 1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.665 4.383 1.002 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -0.989 6.012 2.987 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.002 2.962 3.276 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -0.763 6.021 5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.779 2.975 5.746 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.160 4.506 6.837 1.00 0.00 H new ATOM 30 N GLY A 3 -4.713 6.298 -0.958 1.00 0.00 N ATOM 31 CA GLY A 3 -5.090 6.237 -2.401 1.00 0.00 C ATOM 32 C GLY A 3 -5.624 4.840 -2.742 1.00 0.00 C ATOM 33 O GLY A 3 -5.162 4.204 -3.667 1.00 0.00 O ATOM 0 H GLY A 3 -5.331 6.863 -0.376 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.848 6.989 -2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.224 6.467 -3.022 1.00 0.00 H new ATOM 37 N CYS A 4 -6.597 4.362 -2.003 1.00 0.00 N ATOM 38 CA CYS A 4 -7.169 3.009 -2.286 1.00 0.00 C ATOM 39 C CYS A 4 -8.591 3.164 -2.845 1.00 0.00 C ATOM 40 O CYS A 4 -9.248 4.155 -2.582 1.00 0.00 O ATOM 41 CB CYS A 4 -7.214 2.188 -0.994 1.00 0.00 C ATOM 42 SG CYS A 4 -5.636 1.329 -0.763 1.00 0.00 S ATOM 0 H CYS A 4 -7.020 4.852 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.543 2.496 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.412 2.840 -0.144 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.029 1.466 -1.038 1.00 0.00 H new ATOM 47 N PRO A 5 -9.031 2.175 -3.600 1.00 0.00 N ATOM 48 CA PRO A 5 -8.236 0.967 -3.919 1.00 0.00 C ATOM 49 C PRO A 5 -7.245 1.211 -5.079 1.00 0.00 C ATOM 50 O PRO A 5 -6.743 0.266 -5.664 1.00 0.00 O ATOM 51 CB PRO A 5 -9.300 -0.052 -4.340 1.00 0.00 C ATOM 52 CG PRO A 5 -10.536 0.763 -4.793 1.00 0.00 C ATOM 53 CD PRO A 5 -10.388 2.170 -4.187 1.00 0.00 C ATOM 0 HA PRO A 5 -7.623 0.646 -3.077 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.934 -0.683 -5.150 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.554 -0.713 -3.511 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.588 0.814 -5.881 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.457 0.290 -4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.495 2.944 -4.947 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.149 2.359 -3.430 1.00 0.00 H new ATOM 61 N ASN A 6 -6.957 2.455 -5.414 1.00 0.00 N ATOM 62 CA ASN A 6 -6.000 2.745 -6.532 1.00 0.00 C ATOM 63 C ASN A 6 -4.693 1.967 -6.313 1.00 0.00 C ATOM 64 O ASN A 6 -3.974 2.193 -5.353 1.00 0.00 O ATOM 65 CB ASN A 6 -5.703 4.251 -6.577 1.00 0.00 C ATOM 66 CG ASN A 6 -5.163 4.636 -7.959 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.159 4.114 -8.401 1.00 0.00 O ATOM 68 ND2 ASN A 6 -5.789 5.542 -8.661 1.00 0.00 N ATOM 0 H ASN A 6 -7.346 3.280 -4.958 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.447 2.436 -7.477 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.610 4.816 -6.361 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.976 4.510 -5.808 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.435 5.810 -9.579 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.632 5.981 -8.291 1.00 0.00 H new ATOM 75 N ASN A 7 -4.389 1.048 -7.199 1.00 0.00 N ATOM 76 CA ASN A 7 -3.140 0.233 -7.061 1.00 0.00 C ATOM 77 C ASN A 7 -1.906 1.126 -7.246 1.00 0.00 C ATOM 78 O ASN A 7 -0.894 0.930 -6.599 1.00 0.00 O ATOM 79 CB ASN A 7 -3.129 -0.882 -8.116 1.00 0.00 C ATOM 80 CG ASN A 7 -4.374 -1.774 -7.967 1.00 0.00 C ATOM 81 OD1 ASN A 7 -4.921 -1.949 -6.791 1.00 0.00 O flip ATOM 82 ND2 ASN A 7 -4.855 -2.322 -8.939 1.00 0.00 N flip ATOM 0 H ASN A 7 -4.957 0.826 -8.017 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.115 -0.209 -6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.104 -0.446 -9.115 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.227 -1.485 -8.008 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -4.434 -2.190 -9.859 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.679 -2.914 -8.835 1.00 0.00 H new ATOM 89 N TYR A 8 -1.984 2.106 -8.117 1.00 0.00 N ATOM 90 CA TYR A 8 -0.820 3.016 -8.338 1.00 0.00 C ATOM 91 C TYR A 8 -0.576 3.839 -7.067 1.00 0.00 C ATOM 92 O TYR A 8 0.534 3.903 -6.569 1.00 0.00 O ATOM 93 CB TYR A 8 -1.118 3.949 -9.525 1.00 0.00 C ATOM 94 CG TYR A 8 -0.198 5.150 -9.486 1.00 0.00 C ATOM 95 CD1 TYR A 8 1.177 4.988 -9.696 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.724 6.422 -9.235 1.00 0.00 C ATOM 97 CE1 TYR A 8 2.025 6.100 -9.654 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.125 7.534 -9.192 1.00 0.00 C ATOM 99 CZ TYR A 8 1.499 7.373 -9.402 1.00 0.00 C ATOM 100 OH TYR A 8 2.337 8.468 -9.358 1.00 0.00 O ATOM 0 H TYR A 8 -2.806 2.313 -8.684 1.00 0.00 H new ATOM 0 HA TYR A 8 0.072 2.431 -8.563 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.986 3.410 -10.463 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.157 4.276 -9.489 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.582 4.006 -9.890 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.785 6.546 -9.074 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.086 5.977 -9.816 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -0.280 8.516 -8.997 1.00 0.00 H new ATOM 0 HH TYR A 8 1.812 9.275 -9.174 1.00 0.00 H new ATOM 110 N GLN A 9 -1.606 4.465 -6.543 1.00 0.00 N ATOM 111 CA GLN A 9 -1.448 5.288 -5.304 1.00 0.00 C ATOM 112 C GLN A 9 -1.037 4.385 -4.136 1.00 0.00 C ATOM 113 O GLN A 9 -0.181 4.738 -3.346 1.00 0.00 O ATOM 114 CB GLN A 9 -2.773 5.983 -4.976 1.00 0.00 C ATOM 115 CG GLN A 9 -3.146 6.944 -6.109 1.00 0.00 C ATOM 116 CD GLN A 9 -2.364 8.252 -5.953 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.295 8.407 -6.511 1.00 0.00 O ATOM 118 NE2 GLN A 9 -2.856 9.208 -5.212 1.00 0.00 N ATOM 0 H GLN A 9 -2.552 4.439 -6.924 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.677 6.041 -5.466 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.560 5.241 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.686 6.529 -4.037 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.923 6.488 -7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.217 7.145 -6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.753 9.080 -4.743 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.344 10.083 -5.102 1.00 0.00 H new ATOM 127 N CYS A 10 -1.630 3.220 -4.030 1.00 0.00 N ATOM 128 CA CYS A 10 -1.267 2.284 -2.924 1.00 0.00 C ATOM 129 C CYS A 10 0.195 1.856 -3.083 1.00 0.00 C ATOM 130 O CYS A 10 0.931 1.765 -2.117 1.00 0.00 O ATOM 131 CB CYS A 10 -2.163 1.047 -2.978 1.00 0.00 C ATOM 132 SG CYS A 10 -2.070 0.168 -1.400 1.00 0.00 S ATOM 0 H CYS A 10 -2.352 2.878 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.403 2.787 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.193 1.339 -3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.849 0.392 -3.791 1.00 0.00 H new ATOM 137 N HIS A 11 0.616 1.605 -4.304 1.00 0.00 N ATOM 138 CA HIS A 11 2.028 1.190 -4.553 1.00 0.00 C ATOM 139 C HIS A 11 2.977 2.330 -4.155 1.00 0.00 C ATOM 140 O HIS A 11 3.979 2.104 -3.504 1.00 0.00 O ATOM 141 CB HIS A 11 2.216 0.860 -6.040 1.00 0.00 C ATOM 142 CG HIS A 11 3.657 0.507 -6.301 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.217 -0.683 -5.866 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.665 1.184 -6.941 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.509 -0.686 -6.245 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.834 0.429 -6.904 1.00 0.00 N ATOM 0 H HIS A 11 0.035 1.672 -5.140 1.00 0.00 H new ATOM 0 HA HIS A 11 2.254 0.306 -3.957 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.570 0.029 -6.323 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.923 1.713 -6.652 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.738 -1.422 -5.352 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.566 2.155 -7.403 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.198 -1.492 -6.041 1.00 0.00 H new ATOM 154 N ARG A 12 2.666 3.550 -4.540 1.00 0.00 N ATOM 155 CA ARG A 12 3.549 4.708 -4.182 1.00 0.00 C ATOM 156 C ARG A 12 3.670 4.810 -2.655 1.00 0.00 C ATOM 157 O ARG A 12 4.726 5.117 -2.132 1.00 0.00 O ATOM 158 CB ARG A 12 2.954 6.007 -4.743 1.00 0.00 C ATOM 159 CG ARG A 12 4.079 6.878 -5.317 1.00 0.00 C ATOM 160 CD ARG A 12 4.162 8.195 -4.539 1.00 0.00 C ATOM 161 NE ARG A 12 3.632 9.307 -5.383 1.00 0.00 N ATOM 162 CZ ARG A 12 2.348 9.550 -5.414 1.00 0.00 C ATOM 163 NH1 ARG A 12 1.582 8.899 -6.253 1.00 0.00 N ATOM 164 NH2 ARG A 12 1.835 10.441 -4.608 1.00 0.00 N ATOM 0 H ARG A 12 1.839 3.791 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 12 4.538 4.553 -4.612 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.223 5.780 -5.519 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.426 6.547 -3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.029 6.348 -5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.894 7.079 -6.372 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.588 8.121 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.195 8.399 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 12 4.272 9.877 -5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.988 8.204 -6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.580 9.087 -6.279 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.436 10.945 -3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.833 10.632 -4.630 1.00 0.00 H new ATOM 178 N HIS A 13 2.598 4.539 -1.941 1.00 0.00 N ATOM 179 CA HIS A 13 2.645 4.599 -0.448 1.00 0.00 C ATOM 180 C HIS A 13 3.611 3.520 0.064 1.00 0.00 C ATOM 181 O HIS A 13 4.399 3.757 0.959 1.00 0.00 O ATOM 182 CB HIS A 13 1.239 4.354 0.119 1.00 0.00 C ATOM 183 CG HIS A 13 1.311 4.229 1.617 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.725 5.273 2.428 1.00 0.00 N ATOM 185 CD2 HIS A 13 1.030 3.185 2.463 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.685 4.838 3.701 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.267 3.572 3.778 1.00 0.00 N ATOM 0 H HIS A 13 1.693 4.279 -2.333 1.00 0.00 H new ATOM 0 HA HIS A 13 2.991 5.581 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.577 5.176 -0.156 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.816 3.446 -0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.678 2.211 2.155 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.958 5.439 4.556 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.147 3.009 4.620 1.00 0.00 H new ATOM 195 N CYS A 14 3.557 2.342 -0.510 1.00 0.00 N ATOM 196 CA CYS A 14 4.476 1.245 -0.078 1.00 0.00 C ATOM 197 C CYS A 14 5.919 1.618 -0.445 1.00 0.00 C ATOM 198 O CYS A 14 6.852 1.269 0.255 1.00 0.00 O ATOM 199 CB CYS A 14 4.088 -0.055 -0.784 1.00 0.00 C ATOM 200 SG CYS A 14 2.450 -0.579 -0.215 1.00 0.00 S ATOM 0 H CYS A 14 2.913 2.094 -1.261 1.00 0.00 H new ATOM 0 HA CYS A 14 4.398 1.107 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.081 0.092 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.824 -0.831 -0.573 1.00 0.00 H new ATOM 205 N LYS A 15 6.100 2.332 -1.538 1.00 0.00 N ATOM 206 CA LYS A 15 7.473 2.747 -1.965 1.00 0.00 C ATOM 207 C LYS A 15 8.095 3.644 -0.888 1.00 0.00 C ATOM 208 O LYS A 15 9.267 3.520 -0.576 1.00 0.00 O ATOM 209 CB LYS A 15 7.391 3.516 -3.289 1.00 0.00 C ATOM 210 CG LYS A 15 7.195 2.531 -4.446 1.00 0.00 C ATOM 211 CD LYS A 15 7.847 3.088 -5.716 1.00 0.00 C ATOM 212 CE LYS A 15 8.747 2.019 -6.346 1.00 0.00 C ATOM 213 NZ LYS A 15 10.039 1.947 -5.602 1.00 0.00 N ATOM 0 H LYS A 15 5.348 2.644 -2.153 1.00 0.00 H new ATOM 0 HA LYS A 15 8.092 1.860 -2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.564 4.225 -3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.302 4.095 -3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.635 1.566 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.132 2.362 -4.616 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.079 3.395 -6.426 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.433 3.975 -5.476 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.248 1.050 -6.323 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.932 2.257 -7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.647 1.221 -6.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.517 2.870 -5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.854 1.700 -4.609 1.00 0.00 H new ATOM 227 N SER A 16 7.321 4.538 -0.311 1.00 0.00 N ATOM 228 CA SER A 16 7.866 5.434 0.757 1.00 0.00 C ATOM 229 C SER A 16 8.076 4.631 2.052 1.00 0.00 C ATOM 230 O SER A 16 8.915 4.974 2.865 1.00 0.00 O ATOM 231 CB SER A 16 6.900 6.599 1.018 1.00 0.00 C ATOM 232 OG SER A 16 5.570 6.108 1.159 1.00 0.00 O ATOM 0 H SER A 16 6.337 4.683 -0.535 1.00 0.00 H new ATOM 0 HA SER A 16 8.822 5.838 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.197 7.133 1.921 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.948 7.313 0.196 1.00 0.00 H new ATOM 0 HG SER A 16 5.587 5.130 1.219 1.00 0.00 H new ATOM 238 N ILE A 17 7.326 3.564 2.246 1.00 0.00 N ATOM 239 CA ILE A 17 7.487 2.733 3.484 1.00 0.00 C ATOM 240 C ILE A 17 8.799 1.930 3.391 1.00 0.00 C ATOM 241 O ILE A 17 9.071 1.307 2.380 1.00 0.00 O ATOM 242 CB ILE A 17 6.300 1.766 3.620 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.009 2.563 3.838 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.525 0.838 4.820 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.803 1.629 3.710 1.00 0.00 C ATOM 0 H ILE A 17 6.610 3.236 1.598 1.00 0.00 H new ATOM 0 HA ILE A 17 7.518 3.385 4.357 1.00 0.00 H new ATOM 0 HB ILE A 17 6.216 1.173 2.709 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.019 3.028 4.824 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.938 3.368 3.106 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.682 0.154 4.914 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.441 0.267 4.671 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.612 1.433 5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.885 2.196 3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.791 1.185 2.715 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.873 0.840 4.459 1.00 0.00 H new ATOM 257 N PRO A 18 9.570 1.972 4.456 1.00 0.00 N ATOM 258 CA PRO A 18 10.865 1.262 4.536 1.00 0.00 C ATOM 259 C PRO A 18 10.660 -0.240 4.793 1.00 0.00 C ATOM 260 O PRO A 18 9.793 -0.641 5.553 1.00 0.00 O ATOM 261 CB PRO A 18 11.569 1.931 5.721 1.00 0.00 C ATOM 262 CG PRO A 18 10.457 2.563 6.589 1.00 0.00 C ATOM 263 CD PRO A 18 9.226 2.730 5.679 1.00 0.00 C ATOM 0 HA PRO A 18 11.438 1.325 3.611 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.142 1.202 6.294 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.272 2.690 5.377 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.224 1.927 7.443 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.777 3.526 6.987 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.326 2.336 6.151 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.036 3.780 5.456 1.00 0.00 H new ATOM 271 N GLY A 19 11.463 -1.067 4.165 1.00 0.00 N ATOM 272 CA GLY A 19 11.343 -2.546 4.358 1.00 0.00 C ATOM 273 C GLY A 19 10.253 -3.126 3.442 1.00 0.00 C ATOM 274 O GLY A 19 9.865 -4.271 3.593 1.00 0.00 O ATOM 0 H GLY A 19 12.201 -0.777 3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.298 -3.025 4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.104 -2.764 5.399 1.00 0.00 H new ATOM 278 N ARG A 20 9.756 -2.355 2.498 1.00 0.00 N ATOM 279 CA ARG A 20 8.693 -2.870 1.579 1.00 0.00 C ATOM 280 C ARG A 20 9.059 -2.535 0.128 1.00 0.00 C ATOM 281 O ARG A 20 9.683 -1.526 -0.147 1.00 0.00 O ATOM 282 CB ARG A 20 7.342 -2.223 1.915 1.00 0.00 C ATOM 283 CG ARG A 20 7.084 -2.275 3.427 1.00 0.00 C ATOM 284 CD ARG A 20 6.547 -3.656 3.816 1.00 0.00 C ATOM 285 NE ARG A 20 5.520 -3.511 4.891 1.00 0.00 N ATOM 286 CZ ARG A 20 5.875 -3.552 6.151 1.00 0.00 C ATOM 287 NH1 ARG A 20 6.478 -2.526 6.693 1.00 0.00 N ATOM 288 NH2 ARG A 20 5.625 -4.617 6.868 1.00 0.00 N ATOM 0 H ARG A 20 10.043 -1.391 2.327 1.00 0.00 H new ATOM 0 HA ARG A 20 8.617 -3.950 1.703 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.333 -1.188 1.574 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.542 -2.741 1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.006 -2.068 3.970 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.368 -1.504 3.709 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.110 -4.146 2.946 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.363 -4.290 4.162 1.00 0.00 H new ATOM 0 HE ARG A 20 4.539 -3.380 4.643 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.671 -1.695 6.135 1.00 0.00 H new ATOM 0 HH12 ARG A 20 6.755 -2.557 7.674 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.153 -5.417 6.446 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.902 -4.648 7.849 1.00 0.00 H new ATOM 302 N CYS A 21 8.660 -3.370 -0.799 1.00 0.00 N ATOM 303 CA CYS A 21 8.965 -3.109 -2.241 1.00 0.00 C ATOM 304 C CYS A 21 7.684 -2.667 -2.954 1.00 0.00 C ATOM 305 O CYS A 21 7.645 -1.628 -3.592 1.00 0.00 O ATOM 306 CB CYS A 21 9.505 -4.386 -2.896 1.00 0.00 C ATOM 307 SG CYS A 21 11.151 -4.062 -3.576 1.00 0.00 S ATOM 0 H CYS A 21 8.134 -4.225 -0.619 1.00 0.00 H new ATOM 0 HA CYS A 21 9.717 -2.324 -2.318 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.554 -5.191 -2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.831 -4.715 -3.687 1.00 0.00 H new ATOM 312 N GLY A 22 6.636 -3.448 -2.843 1.00 0.00 N ATOM 313 CA GLY A 22 5.342 -3.090 -3.497 1.00 0.00 C ATOM 314 C GLY A 22 4.189 -3.338 -2.517 1.00 0.00 C ATOM 315 O GLY A 22 4.400 -3.737 -1.382 1.00 0.00 O ATOM 0 H GLY A 22 6.624 -4.325 -2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.354 -2.044 -3.804 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.201 -3.685 -4.399 1.00 0.00 H new ATOM 319 N GLY A 23 2.971 -3.109 -2.943 1.00 0.00 N ATOM 320 CA GLY A 23 1.806 -3.336 -2.033 1.00 0.00 C ATOM 321 C GLY A 23 0.496 -3.355 -2.825 1.00 0.00 C ATOM 322 O GLY A 23 0.483 -3.300 -4.043 1.00 0.00 O ATOM 0 H GLY A 23 2.734 -2.776 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.930 -4.281 -1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.769 -2.550 -1.278 1.00 0.00 H new ATOM 326 N TYR A 24 -0.610 -3.440 -2.124 1.00 0.00 N ATOM 327 CA TYR A 24 -1.946 -3.474 -2.795 1.00 0.00 C ATOM 328 C TYR A 24 -3.033 -3.013 -1.810 1.00 0.00 C ATOM 329 O TYR A 24 -2.826 -2.980 -0.609 1.00 0.00 O ATOM 330 CB TYR A 24 -2.244 -4.910 -3.252 1.00 0.00 C ATOM 331 CG TYR A 24 -2.446 -5.801 -2.044 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.338 -6.324 -1.364 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.741 -6.097 -1.602 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.528 -7.141 -0.243 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.930 -6.914 -0.482 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.823 -7.436 0.197 1.00 0.00 C ATOM 337 OH TYR A 24 -3.011 -8.240 1.303 1.00 0.00 O ATOM 0 H TYR A 24 -0.643 -3.488 -1.106 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.938 -2.807 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.135 -4.924 -3.879 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.421 -5.286 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.338 -6.097 -1.704 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.595 -5.694 -2.126 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.675 -7.544 0.282 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.929 -7.142 -0.142 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.971 -8.343 1.473 1.00 0.00 H new ATOM 347 N CYS A 25 -4.198 -2.677 -2.313 1.00 0.00 N ATOM 348 CA CYS A 25 -5.311 -2.237 -1.417 1.00 0.00 C ATOM 349 C CYS A 25 -6.097 -3.469 -0.955 1.00 0.00 C ATOM 350 O CYS A 25 -6.710 -4.160 -1.753 1.00 0.00 O ATOM 351 CB CYS A 25 -6.240 -1.285 -2.173 1.00 0.00 C ATOM 352 SG CYS A 25 -5.382 0.281 -2.472 1.00 0.00 S ATOM 0 H CYS A 25 -4.424 -2.689 -3.307 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.901 -1.717 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.545 -1.732 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.148 -1.110 -1.596 1.00 0.00 H new ATOM 357 N GLY A 26 -6.075 -3.749 0.326 1.00 0.00 N ATOM 358 CA GLY A 26 -6.808 -4.939 0.857 1.00 0.00 C ATOM 359 C GLY A 26 -6.673 -4.987 2.382 1.00 0.00 C ATOM 360 O GLY A 26 -5.656 -4.606 2.935 1.00 0.00 O ATOM 0 H GLY A 26 -5.578 -3.201 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.860 -4.886 0.576 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.407 -5.852 0.417 1.00 0.00 H new ATOM 364 N GLY A 27 -7.692 -5.452 3.060 1.00 0.00 N ATOM 365 CA GLY A 27 -7.644 -5.529 4.551 1.00 0.00 C ATOM 366 C GLY A 27 -8.893 -4.865 5.129 1.00 0.00 C ATOM 367 O GLY A 27 -9.855 -5.529 5.470 1.00 0.00 O ATOM 0 H GLY A 27 -8.561 -5.784 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.589 -6.569 4.872 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.748 -5.033 4.924 1.00 0.00 H new ATOM 371 N TRP A 28 -8.883 -3.558 5.234 1.00 0.00 N ATOM 372 CA TRP A 28 -10.066 -2.832 5.783 1.00 0.00 C ATOM 373 C TRP A 28 -10.927 -2.308 4.627 1.00 0.00 C ATOM 374 O TRP A 28 -10.709 -1.221 4.116 1.00 0.00 O ATOM 375 CB TRP A 28 -9.590 -1.662 6.655 1.00 0.00 C ATOM 376 CG TRP A 28 -10.760 -1.030 7.347 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.351 -1.508 8.467 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.484 0.184 6.990 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.386 -0.662 8.822 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.508 0.395 7.943 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.352 1.115 5.944 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.369 1.490 7.862 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.217 2.218 5.859 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.223 2.405 6.817 1.00 0.00 C ATOM 0 H TRP A 28 -8.101 -2.962 4.961 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.662 -3.512 6.392 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.869 -2.016 7.392 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.079 -0.923 6.039 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.062 -2.404 8.997 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.986 -0.802 9.635 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.580 0.981 5.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -14.143 1.629 8.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.107 2.926 5.051 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.885 3.256 6.747 1.00 0.00 H new ATOM 395 N HIS A 29 -11.909 -3.081 4.219 1.00 0.00 N ATOM 396 CA HIS A 29 -12.815 -2.658 3.102 1.00 0.00 C ATOM 397 C HIS A 29 -11.995 -2.343 1.840 1.00 0.00 C ATOM 398 O HIS A 29 -12.356 -1.481 1.057 1.00 0.00 O ATOM 399 CB HIS A 29 -13.603 -1.415 3.541 1.00 0.00 C ATOM 400 CG HIS A 29 -14.316 -1.702 4.835 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.573 -0.715 5.771 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.811 -2.865 5.371 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.194 -1.297 6.814 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.364 -2.607 6.621 1.00 0.00 N ATOM 0 H HIS A 29 -12.122 -3.996 4.617 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.506 -3.468 2.869 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.927 -0.569 3.666 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.323 -1.137 2.771 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.335 0.273 5.686 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.776 -3.833 4.894 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.516 -0.768 7.699 1.00 0.00 H new ATOM 412 N ARG A 30 -10.892 -3.036 1.645 1.00 0.00 N ATOM 413 CA ARG A 30 -10.027 -2.787 0.446 1.00 0.00 C ATOM 414 C ARG A 30 -9.566 -1.316 0.429 1.00 0.00 C ATOM 415 O ARG A 30 -9.294 -0.749 -0.617 1.00 0.00 O ATOM 416 CB ARG A 30 -10.814 -3.116 -0.831 1.00 0.00 C ATOM 417 CG ARG A 30 -9.867 -3.121 -2.034 1.00 0.00 C ATOM 418 CD ARG A 30 -10.354 -4.137 -3.071 1.00 0.00 C ATOM 419 NE ARG A 30 -9.685 -5.447 -2.834 1.00 0.00 N ATOM 420 CZ ARG A 30 -9.775 -6.398 -3.723 1.00 0.00 C ATOM 421 NH1 ARG A 30 -8.893 -6.477 -4.684 1.00 0.00 N ATOM 422 NH2 ARG A 30 -10.749 -7.267 -3.651 1.00 0.00 N ATOM 0 H ARG A 30 -10.554 -3.767 2.271 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.146 -3.427 0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.297 -4.088 -0.732 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.605 -2.381 -0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.823 -2.127 -2.478 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.856 -3.372 -1.712 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.436 -4.251 -3.004 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.133 -3.780 -4.077 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.156 -5.601 -1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.136 -5.796 -4.738 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.962 -7.220 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.437 -7.201 -2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.821 -8.011 -4.345 1.00 0.00 H new ATOM 436 N LEU A 31 -9.475 -0.698 1.584 1.00 0.00 N ATOM 437 CA LEU A 31 -9.033 0.727 1.653 1.00 0.00 C ATOM 438 C LEU A 31 -7.661 0.826 2.341 1.00 0.00 C ATOM 439 O LEU A 31 -7.006 1.852 2.270 1.00 0.00 O ATOM 440 CB LEU A 31 -10.065 1.543 2.440 1.00 0.00 C ATOM 441 CG LEU A 31 -11.345 1.687 1.611 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.474 2.214 2.498 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.104 2.669 0.460 1.00 0.00 C ATOM 0 H LEU A 31 -9.690 -1.125 2.485 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.948 1.123 0.641 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.286 1.052 3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.661 2.527 2.678 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.623 0.714 1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.384 2.316 1.907 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.650 1.516 3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.194 3.186 2.904 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.016 2.770 -0.129 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.823 3.642 0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.301 2.295 -0.175 1.00 0.00 H new ATOM 455 N ARG A 32 -7.216 -0.226 2.995 1.00 0.00 N ATOM 456 CA ARG A 32 -5.884 -0.189 3.673 1.00 0.00 C ATOM 457 C ARG A 32 -4.798 -0.609 2.677 1.00 0.00 C ATOM 458 O ARG A 32 -5.014 -1.463 1.833 1.00 0.00 O ATOM 459 CB ARG A 32 -5.883 -1.153 4.866 1.00 0.00 C ATOM 460 CG ARG A 32 -4.603 -0.957 5.685 1.00 0.00 C ATOM 461 CD ARG A 32 -4.776 -1.586 7.069 1.00 0.00 C ATOM 462 NE ARG A 32 -5.550 -0.659 7.944 1.00 0.00 N ATOM 463 CZ ARG A 32 -5.113 -0.368 9.141 1.00 0.00 C ATOM 464 NH1 ARG A 32 -4.057 0.390 9.283 1.00 0.00 N ATOM 465 NH2 ARG A 32 -5.733 -0.836 10.192 1.00 0.00 N ATOM 0 H ARG A 32 -7.721 -1.107 3.086 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.686 0.822 4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.758 -0.974 5.491 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.948 -2.183 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.757 -1.413 5.171 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.381 0.106 5.783 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.295 -2.541 6.984 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.801 -1.791 7.511 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.422 -0.251 7.608 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.576 0.753 8.460 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.715 0.618 10.216 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.556 -1.427 10.077 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.394 -0.610 11.127 1.00 0.00 H new ATOM 479 N CYS A 33 -3.632 -0.016 2.773 1.00 0.00 N ATOM 480 CA CYS A 33 -2.522 -0.373 1.840 1.00 0.00 C ATOM 481 C CYS A 33 -1.619 -1.425 2.492 1.00 0.00 C ATOM 482 O CYS A 33 -0.872 -1.135 3.411 1.00 0.00 O ATOM 483 CB CYS A 33 -1.700 0.876 1.514 1.00 0.00 C ATOM 484 SG CYS A 33 -2.320 1.616 -0.015 1.00 0.00 S ATOM 0 H CYS A 33 -3.403 0.702 3.460 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.943 -0.778 0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.767 1.593 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.648 0.615 1.404 1.00 0.00 H new ATOM 489 N THR A 34 -1.685 -2.647 2.019 1.00 0.00 N ATOM 490 CA THR A 34 -0.837 -3.732 2.596 1.00 0.00 C ATOM 491 C THR A 34 0.422 -3.903 1.732 1.00 0.00 C ATOM 492 O THR A 34 0.352 -4.316 0.585 1.00 0.00 O ATOM 493 CB THR A 34 -1.639 -5.040 2.633 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.764 -4.882 3.495 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.753 -6.177 3.149 1.00 0.00 C ATOM 0 H THR A 34 -2.294 -2.938 1.254 1.00 0.00 H new ATOM 0 HA THR A 34 -0.539 -3.472 3.612 1.00 0.00 H new ATOM 0 HB THR A 34 -1.982 -5.282 1.627 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.581 -4.820 2.958 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.327 -7.103 3.173 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.105 -6.299 2.487 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.405 -5.939 4.154 1.00 0.00 H new ATOM 503 N CYS A 35 1.570 -3.577 2.277 1.00 0.00 N ATOM 504 CA CYS A 35 2.847 -3.703 1.505 1.00 0.00 C ATOM 505 C CYS A 35 3.596 -4.971 1.931 1.00 0.00 C ATOM 506 O CYS A 35 3.510 -5.406 3.066 1.00 0.00 O ATOM 507 CB CYS A 35 3.729 -2.477 1.764 1.00 0.00 C ATOM 508 SG CYS A 35 2.712 -0.980 1.747 1.00 0.00 S ATOM 0 H CYS A 35 1.678 -3.227 3.229 1.00 0.00 H new ATOM 0 HA CYS A 35 2.614 -3.766 0.442 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.232 -2.576 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.506 -2.409 1.003 1.00 0.00 H new ATOM 513 N TYR A 36 4.338 -5.562 1.023 1.00 0.00 N ATOM 514 CA TYR A 36 5.105 -6.806 1.355 1.00 0.00 C ATOM 515 C TYR A 36 6.614 -6.528 1.306 1.00 0.00 C ATOM 516 O TYR A 36 7.067 -5.588 0.675 1.00 0.00 O ATOM 517 CB TYR A 36 4.757 -7.930 0.361 1.00 0.00 C ATOM 518 CG TYR A 36 4.544 -7.364 -1.028 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.639 -7.143 -1.873 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.248 -7.063 -1.468 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.436 -6.621 -3.157 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.047 -6.541 -2.751 1.00 0.00 C ATOM 523 CZ TYR A 36 4.141 -6.319 -3.596 1.00 0.00 C ATOM 524 OH TYR A 36 3.944 -5.803 -4.861 1.00 0.00 O ATOM 0 H TYR A 36 4.445 -5.235 0.063 1.00 0.00 H new ATOM 0 HA TYR A 36 4.830 -7.121 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.560 -8.667 0.341 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.857 -8.449 0.690 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.638 -7.375 -1.535 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.404 -7.234 -0.817 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.280 -6.451 -3.809 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.048 -6.309 -3.089 1.00 0.00 H new ATOM 0 HH TYR A 36 2.987 -5.651 -5.007 1.00 0.00 H new ATOM 534 N ARG A 37 7.394 -7.350 1.973 1.00 0.00 N ATOM 535 CA ARG A 37 8.880 -7.162 1.984 1.00 0.00 C ATOM 536 C ARG A 37 9.456 -7.436 0.590 1.00 0.00 C ATOM 537 O ARG A 37 8.853 -8.112 -0.226 1.00 0.00 O ATOM 538 CB ARG A 37 9.509 -8.129 2.992 1.00 0.00 C ATOM 539 CG ARG A 37 9.532 -7.479 4.377 1.00 0.00 C ATOM 540 CD ARG A 37 9.897 -8.527 5.432 1.00 0.00 C ATOM 541 NE ARG A 37 8.665 -8.964 6.150 1.00 0.00 N ATOM 542 CZ ARG A 37 8.758 -9.764 7.180 1.00 0.00 C ATOM 543 NH1 ARG A 37 9.332 -9.351 8.279 1.00 0.00 N ATOM 544 NH2 ARG A 37 8.279 -10.979 7.107 1.00 0.00 N ATOM 0 H ARG A 37 7.060 -8.148 2.513 1.00 0.00 H new ATOM 0 HA ARG A 37 9.106 -6.134 2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.940 -9.058 3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.522 -8.386 2.682 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.255 -6.664 4.395 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.558 -7.046 4.602 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.377 -9.383 4.958 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.614 -8.111 6.140 1.00 0.00 H new ATOM 0 HE ARG A 37 7.750 -8.639 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.708 -8.404 8.333 1.00 0.00 H new ATOM 0 HH12 ARG A 37 9.404 -9.975 9.082 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.834 -11.301 6.248 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.351 -11.605 7.909 1.00 0.00 H new ATOM 558 N CYS A 38 10.626 -6.911 0.317 1.00 0.00 N ATOM 559 CA CYS A 38 11.264 -7.125 -1.018 1.00 0.00 C ATOM 560 C CYS A 38 12.154 -8.372 -0.973 1.00 0.00 C ATOM 561 O CYS A 38 13.050 -8.477 -0.153 1.00 0.00 O ATOM 562 CB CYS A 38 12.113 -5.905 -1.383 1.00 0.00 C ATOM 563 SG CYS A 38 12.193 -5.747 -3.184 1.00 0.00 S ATOM 0 H CYS A 38 11.168 -6.341 0.966 1.00 0.00 H new ATOM 0 HA CYS A 38 10.486 -7.264 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.682 -5.004 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.117 -6.010 -0.971 1.00 0.00 H new