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= 1.26 (180deg=1.15) USER MOD Single : A 6 ASN : amide:sc= -0.905 K(o=-0.9,f=-8.2!) USER MOD Single : A 7 ASN : amide:sc=-0.000555 X(o=-0.00056,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.137 K(o=-0.14,f=-1) USER MOD Single : A 11 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.55) USER MOD Single : A 13 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-4.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 11:sc= 0.87 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0907 USER MOD Single : A 29 HIS : no HE2:sc= -0.376 K(o=-0.38,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 106:sc= 0.71 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.986 4.686 2.379 1.00 0.00 N ATOM 2 CA GLY A 1 -6.821 5.570 2.682 1.00 0.00 C ATOM 3 C GLY A 1 -5.590 5.108 1.893 1.00 0.00 C ATOM 4 O GLY A 1 -5.632 4.121 1.177 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.762 4.897 3.038 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.305 4.854 1.403 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.703 3.691 2.485 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.061 6.602 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.607 5.549 3.751 1.00 0.00 H new ATOM 10 N PHE A 2 -4.491 5.820 2.024 1.00 0.00 N ATOM 11 CA PHE A 2 -3.232 5.445 1.294 1.00 0.00 C ATOM 12 C PHE A 2 -3.485 5.408 -0.225 1.00 0.00 C ATOM 13 O PHE A 2 -2.797 4.720 -0.961 1.00 0.00 O ATOM 14 CB PHE A 2 -2.758 4.067 1.775 1.00 0.00 C ATOM 15 CG PHE A 2 -2.708 4.037 3.287 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.771 4.819 3.973 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.602 3.229 4.000 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.727 4.791 5.372 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.558 3.200 5.399 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.620 3.982 6.084 1.00 0.00 C ATOM 0 H PHE A 2 -4.412 6.651 2.610 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.464 6.190 1.501 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.433 3.293 1.410 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.772 3.849 1.366 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.082 5.444 3.423 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.326 2.628 3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.004 5.394 5.902 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -4.246 2.575 5.949 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.586 3.961 7.163 1.00 0.00 H new ATOM 30 N GLY A 3 -4.464 6.150 -0.697 1.00 0.00 N ATOM 31 CA GLY A 3 -4.772 6.172 -2.158 1.00 0.00 C ATOM 32 C GLY A 3 -5.447 4.860 -2.583 1.00 0.00 C ATOM 33 O GLY A 3 -5.177 4.342 -3.648 1.00 0.00 O ATOM 0 H GLY A 3 -5.064 6.744 -0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.425 7.015 -2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.854 6.317 -2.727 1.00 0.00 H new ATOM 37 N CYS A 4 -6.324 4.327 -1.765 1.00 0.00 N ATOM 38 CA CYS A 4 -7.022 3.051 -2.128 1.00 0.00 C ATOM 39 C CYS A 4 -8.435 3.367 -2.650 1.00 0.00 C ATOM 40 O CYS A 4 -8.989 4.405 -2.336 1.00 0.00 O ATOM 41 CB CYS A 4 -7.125 2.149 -0.893 1.00 0.00 C ATOM 42 SG CYS A 4 -5.639 1.122 -0.759 1.00 0.00 S ATOM 0 H CYS A 4 -6.587 4.720 -0.861 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.453 2.539 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.240 2.757 0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.010 1.517 -0.966 1.00 0.00 H new ATOM 47 N PRO A 5 -8.983 2.456 -3.430 1.00 0.00 N ATOM 48 CA PRO A 5 -8.313 1.192 -3.816 1.00 0.00 C ATOM 49 C PRO A 5 -7.345 1.388 -5.003 1.00 0.00 C ATOM 50 O PRO A 5 -6.936 0.428 -5.630 1.00 0.00 O ATOM 51 CB PRO A 5 -9.481 0.290 -4.228 1.00 0.00 C ATOM 52 CG PRO A 5 -10.650 1.228 -4.614 1.00 0.00 C ATOM 53 CD PRO A 5 -10.346 2.601 -3.984 1.00 0.00 C ATOM 0 HA PRO A 5 -7.703 0.786 -3.009 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.202 -0.346 -5.068 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.768 -0.370 -3.410 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.738 1.311 -5.697 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.598 0.835 -4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.391 3.398 -4.726 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.067 2.850 -3.206 1.00 0.00 H new ATOM 61 N ASN A 6 -6.974 2.612 -5.318 1.00 0.00 N ATOM 62 CA ASN A 6 -6.039 2.854 -6.464 1.00 0.00 C ATOM 63 C ASN A 6 -4.696 2.154 -6.195 1.00 0.00 C ATOM 64 O ASN A 6 -3.918 2.579 -5.361 1.00 0.00 O ATOM 65 CB ASN A 6 -5.815 4.362 -6.629 1.00 0.00 C ATOM 66 CG ASN A 6 -5.313 4.654 -8.043 1.00 0.00 C ATOM 67 OD1 ASN A 6 -4.124 4.685 -8.283 1.00 0.00 O ATOM 68 ND2 ASN A 6 -6.176 4.870 -8.999 1.00 0.00 N ATOM 0 H ASN A 6 -7.280 3.453 -4.828 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.474 2.451 -7.379 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.744 4.900 -6.444 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.091 4.715 -5.895 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.850 5.064 -9.946 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.176 4.844 -8.799 1.00 0.00 H new ATOM 75 N ASN A 7 -4.429 1.078 -6.900 1.00 0.00 N ATOM 76 CA ASN A 7 -3.148 0.325 -6.697 1.00 0.00 C ATOM 77 C ASN A 7 -1.941 1.188 -7.096 1.00 0.00 C ATOM 78 O ASN A 7 -0.865 1.034 -6.548 1.00 0.00 O ATOM 79 CB ASN A 7 -3.168 -0.956 -7.536 1.00 0.00 C ATOM 80 CG ASN A 7 -3.999 -2.023 -6.817 1.00 0.00 C ATOM 81 OD1 ASN A 7 -5.214 -1.988 -6.850 1.00 0.00 O ATOM 82 ND2 ASN A 7 -3.395 -2.978 -6.161 1.00 0.00 N ATOM 0 H ASN A 7 -5.047 0.687 -7.611 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.057 0.070 -5.641 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.590 -0.753 -8.520 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.151 -1.316 -7.694 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.943 -3.691 -5.679 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.376 -3.011 -6.131 1.00 0.00 H new ATOM 89 N TYR A 8 -2.106 2.097 -8.032 1.00 0.00 N ATOM 90 CA TYR A 8 -0.962 2.969 -8.443 1.00 0.00 C ATOM 91 C TYR A 8 -0.588 3.874 -7.261 1.00 0.00 C ATOM 92 O TYR A 8 0.552 3.902 -6.829 1.00 0.00 O ATOM 93 CB TYR A 8 -1.371 3.816 -9.657 1.00 0.00 C ATOM 94 CG TYR A 8 -0.313 4.858 -9.943 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.958 4.468 -10.385 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.607 6.215 -9.768 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.933 5.436 -10.650 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.368 7.182 -10.034 1.00 0.00 C ATOM 99 CZ TYR A 8 1.638 6.793 -10.474 1.00 0.00 C ATOM 100 OH TYR A 8 2.599 7.748 -10.736 1.00 0.00 O ATOM 0 H TYR A 8 -2.982 2.270 -8.526 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.102 2.359 -8.721 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.507 3.175 -10.528 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.328 4.301 -9.466 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.185 3.421 -10.521 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.587 6.516 -9.428 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.913 5.136 -10.990 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.140 8.229 -9.900 1.00 0.00 H new ATOM 0 HH TYR A 8 2.230 8.639 -10.564 1.00 0.00 H new ATOM 110 N GLN A 9 -1.549 4.589 -6.720 1.00 0.00 N ATOM 111 CA GLN A 9 -1.268 5.470 -5.547 1.00 0.00 C ATOM 112 C GLN A 9 -0.911 4.581 -4.351 1.00 0.00 C ATOM 113 O GLN A 9 -0.007 4.881 -3.592 1.00 0.00 O ATOM 114 CB GLN A 9 -2.508 6.305 -5.215 1.00 0.00 C ATOM 115 CG GLN A 9 -2.839 7.234 -6.389 1.00 0.00 C ATOM 116 CD GLN A 9 -1.738 8.293 -6.553 1.00 0.00 C ATOM 117 OE1 GLN A 9 -1.142 8.730 -5.589 1.00 0.00 O ATOM 118 NE2 GLN A 9 -1.445 8.733 -7.746 1.00 0.00 N ATOM 0 H GLN A 9 -2.516 4.598 -7.044 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.443 6.144 -5.776 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.354 5.650 -5.008 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.332 6.892 -4.314 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.935 6.653 -7.306 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.799 7.720 -6.218 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.942 8.370 -8.560 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.719 9.440 -7.865 1.00 0.00 H new ATOM 127 N CYS A 10 -1.611 3.477 -4.199 1.00 0.00 N ATOM 128 CA CYS A 10 -1.324 2.530 -3.079 1.00 0.00 C ATOM 129 C CYS A 10 0.132 2.065 -3.181 1.00 0.00 C ATOM 130 O CYS A 10 0.850 2.020 -2.198 1.00 0.00 O ATOM 131 CB CYS A 10 -2.253 1.319 -3.194 1.00 0.00 C ATOM 132 SG CYS A 10 -2.120 0.305 -1.702 1.00 0.00 S ATOM 0 H CYS A 10 -2.375 3.193 -4.812 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.487 3.025 -2.122 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.283 1.650 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.990 0.728 -4.071 1.00 0.00 H new ATOM 137 N HIS A 11 0.567 1.733 -4.378 1.00 0.00 N ATOM 138 CA HIS A 11 1.978 1.286 -4.583 1.00 0.00 C ATOM 139 C HIS A 11 2.925 2.404 -4.129 1.00 0.00 C ATOM 140 O HIS A 11 3.943 2.150 -3.515 1.00 0.00 O ATOM 141 CB HIS A 11 2.203 0.982 -6.072 1.00 0.00 C ATOM 142 CG HIS A 11 3.655 0.664 -6.321 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.395 -0.139 -5.467 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.514 1.034 -7.325 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.640 -0.224 -5.968 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.768 0.472 -7.100 1.00 0.00 N ATOM 0 H HIS A 11 -0.002 1.754 -5.224 1.00 0.00 H new ATOM 0 HA HIS A 11 2.174 0.385 -4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.581 0.141 -6.378 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.901 1.838 -6.676 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.257 1.665 -8.163 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.440 -0.787 -5.510 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.604 0.571 -7.676 1.00 0.00 H new ATOM 154 N ARG A 12 2.583 3.641 -4.418 1.00 0.00 N ATOM 155 CA ARG A 12 3.443 4.790 -3.998 1.00 0.00 C ATOM 156 C ARG A 12 3.543 4.820 -2.465 1.00 0.00 C ATOM 157 O ARG A 12 4.607 5.038 -1.915 1.00 0.00 O ATOM 158 CB ARG A 12 2.825 6.100 -4.499 1.00 0.00 C ATOM 159 CG ARG A 12 3.904 7.184 -4.565 1.00 0.00 C ATOM 160 CD ARG A 12 3.591 8.149 -5.711 1.00 0.00 C ATOM 161 NE ARG A 12 4.804 8.959 -6.023 1.00 0.00 N ATOM 162 CZ ARG A 12 4.752 10.263 -5.974 1.00 0.00 C ATOM 163 NH1 ARG A 12 4.932 10.879 -4.836 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.519 10.948 -7.062 1.00 0.00 N ATOM 0 H ARG A 12 1.740 3.901 -4.930 1.00 0.00 H new ATOM 0 HA ARG A 12 4.440 4.674 -4.424 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.383 5.952 -5.484 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.021 6.413 -3.833 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.947 7.727 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.883 6.729 -4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.275 7.593 -6.593 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.765 8.804 -5.434 1.00 0.00 H new ATOM 0 HE ARG A 12 5.676 8.494 -6.275 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.113 10.342 -3.988 1.00 0.00 H new ATOM 0 HH12 ARG A 12 4.892 11.897 -4.795 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.378 10.464 -7.949 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.478 11.966 -7.024 1.00 0.00 H new ATOM 178 N HIS A 13 2.441 4.593 -1.779 1.00 0.00 N ATOM 179 CA HIS A 13 2.460 4.595 -0.281 1.00 0.00 C ATOM 180 C HIS A 13 3.381 3.475 0.223 1.00 0.00 C ATOM 181 O HIS A 13 4.127 3.654 1.168 1.00 0.00 O ATOM 182 CB HIS A 13 1.036 4.373 0.253 1.00 0.00 C ATOM 183 CG HIS A 13 1.085 4.159 1.743 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.470 5.161 2.620 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.819 3.061 2.522 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.429 4.649 3.864 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.037 3.372 3.861 1.00 0.00 N ATOM 0 H HIS A 13 1.529 4.406 -2.197 1.00 0.00 H new ATOM 0 HA HIS A 13 2.832 5.556 0.075 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.410 5.234 0.019 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.584 3.509 -0.234 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.490 2.101 2.152 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.682 5.203 4.756 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.922 2.757 4.667 1.00 0.00 H new ATOM 195 N CYS A 14 3.336 2.323 -0.404 1.00 0.00 N ATOM 196 CA CYS A 14 4.212 1.193 0.030 1.00 0.00 C ATOM 197 C CYS A 14 5.678 1.535 -0.275 1.00 0.00 C ATOM 198 O CYS A 14 6.578 1.120 0.434 1.00 0.00 O ATOM 199 CB CYS A 14 3.816 -0.081 -0.721 1.00 0.00 C ATOM 200 SG CYS A 14 2.151 -0.583 -0.216 1.00 0.00 S ATOM 0 H CYS A 14 2.729 2.119 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 14 4.092 1.032 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.845 0.094 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.528 -0.878 -0.508 1.00 0.00 H new ATOM 205 N LYS A 15 5.915 2.294 -1.325 1.00 0.00 N ATOM 206 CA LYS A 15 7.313 2.678 -1.692 1.00 0.00 C ATOM 207 C LYS A 15 7.890 3.622 -0.630 1.00 0.00 C ATOM 208 O LYS A 15 9.042 3.503 -0.256 1.00 0.00 O ATOM 209 CB LYS A 15 7.314 3.374 -3.057 1.00 0.00 C ATOM 210 CG LYS A 15 7.273 2.320 -4.167 1.00 0.00 C ATOM 211 CD LYS A 15 7.755 2.935 -5.482 1.00 0.00 C ATOM 212 CE LYS A 15 6.587 3.632 -6.185 1.00 0.00 C ATOM 213 NZ LYS A 15 6.956 5.044 -6.489 1.00 0.00 N ATOM 0 H LYS A 15 5.193 2.663 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 15 7.929 1.780 -1.744 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.454 4.038 -3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.205 3.993 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.903 1.472 -3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.258 1.940 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.555 3.650 -5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.170 2.160 -6.127 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.337 3.105 -7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.700 3.606 -5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.161 5.515 -6.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.174 5.544 -5.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 7.791 5.059 -7.109 1.00 0.00 H new ATOM 227 N SER A 16 7.098 4.550 -0.131 1.00 0.00 N ATOM 228 CA SER A 16 7.609 5.486 0.921 1.00 0.00 C ATOM 229 C SER A 16 7.943 4.687 2.189 1.00 0.00 C ATOM 230 O SER A 16 8.842 5.041 2.930 1.00 0.00 O ATOM 231 CB SER A 16 6.562 6.563 1.241 1.00 0.00 C ATOM 232 OG SER A 16 5.275 5.970 1.372 1.00 0.00 O ATOM 0 H SER A 16 6.127 4.696 -0.407 1.00 0.00 H new ATOM 0 HA SER A 16 8.507 5.981 0.551 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.829 7.078 2.164 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.547 7.313 0.450 1.00 0.00 H new ATOM 0 HG SER A 16 5.366 4.995 1.409 1.00 0.00 H new ATOM 238 N ILE A 17 7.235 3.603 2.433 1.00 0.00 N ATOM 239 CA ILE A 17 7.520 2.765 3.640 1.00 0.00 C ATOM 240 C ILE A 17 8.839 2.006 3.417 1.00 0.00 C ATOM 241 O ILE A 17 9.013 1.361 2.397 1.00 0.00 O ATOM 242 CB ILE A 17 6.378 1.763 3.865 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.061 2.519 4.072 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.675 0.918 5.109 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.885 1.616 3.692 1.00 0.00 C ATOM 0 H ILE A 17 6.472 3.266 1.845 1.00 0.00 H new ATOM 0 HA ILE A 17 7.603 3.405 4.519 1.00 0.00 H new ATOM 0 HB ILE A 17 6.293 1.115 2.993 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.970 2.833 5.112 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.050 3.423 3.464 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.864 0.207 5.268 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.610 0.376 4.966 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.762 1.569 5.979 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.949 2.155 3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.974 1.324 2.646 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.893 0.725 4.319 1.00 0.00 H new ATOM 257 N PRO A 18 9.734 2.114 4.375 1.00 0.00 N ATOM 258 CA PRO A 18 11.059 1.462 4.311 1.00 0.00 C ATOM 259 C PRO A 18 10.953 -0.039 4.618 1.00 0.00 C ATOM 260 O PRO A 18 10.454 -0.439 5.656 1.00 0.00 O ATOM 261 CB PRO A 18 11.871 2.191 5.386 1.00 0.00 C ATOM 262 CG PRO A 18 10.847 2.803 6.369 1.00 0.00 C ATOM 263 CD PRO A 18 9.508 2.892 5.614 1.00 0.00 C ATOM 0 HA PRO A 18 11.514 1.525 3.323 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.540 1.501 5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.494 2.967 4.942 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.748 2.184 7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.171 3.790 6.701 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.691 2.474 6.202 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.245 3.926 5.392 1.00 0.00 H new ATOM 271 N GLY A 19 11.422 -0.865 3.714 1.00 0.00 N ATOM 272 CA GLY A 19 11.364 -2.342 3.923 1.00 0.00 C ATOM 273 C GLY A 19 10.359 -2.959 2.948 1.00 0.00 C ATOM 274 O GLY A 19 10.556 -4.055 2.455 1.00 0.00 O ATOM 0 H GLY A 19 11.846 -0.574 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.350 -2.780 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.073 -2.563 4.950 1.00 0.00 H new ATOM 278 N ARG A 20 9.284 -2.260 2.663 1.00 0.00 N ATOM 279 CA ARG A 20 8.261 -2.803 1.717 1.00 0.00 C ATOM 280 C ARG A 20 8.667 -2.475 0.275 1.00 0.00 C ATOM 281 O ARG A 20 9.203 -1.418 -0.005 1.00 0.00 O ATOM 282 CB ARG A 20 6.883 -2.185 1.999 1.00 0.00 C ATOM 283 CG ARG A 20 6.621 -2.108 3.510 1.00 0.00 C ATOM 284 CD ARG A 20 6.249 -3.496 4.048 1.00 0.00 C ATOM 285 NE ARG A 20 4.932 -3.437 4.758 1.00 0.00 N ATOM 286 CZ ARG A 20 4.683 -2.484 5.624 1.00 0.00 C ATOM 287 NH1 ARG A 20 5.564 -2.186 6.545 1.00 0.00 N ATOM 288 NH2 ARG A 20 3.551 -1.831 5.563 1.00 0.00 N ATOM 0 H ARG A 20 9.073 -1.338 3.045 1.00 0.00 H new ATOM 0 HA ARG A 20 8.204 -3.883 1.854 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.831 -1.187 1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.107 -2.782 1.520 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.508 -1.735 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.815 -1.402 3.713 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.196 -4.211 3.227 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.023 -3.850 4.729 1.00 0.00 H new ATOM 0 HE ARG A 20 4.222 -4.144 4.566 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.447 -2.695 6.590 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.368 -1.444 7.217 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.866 -2.064 4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.353 -1.089 6.235 1.00 0.00 H new ATOM 302 N CYS A 21 8.400 -3.371 -0.641 1.00 0.00 N ATOM 303 CA CYS A 21 8.750 -3.122 -2.074 1.00 0.00 C ATOM 304 C CYS A 21 7.481 -2.732 -2.839 1.00 0.00 C ATOM 305 O CYS A 21 7.422 -1.693 -3.472 1.00 0.00 O ATOM 306 CB CYS A 21 9.352 -4.391 -2.688 1.00 0.00 C ATOM 307 SG CYS A 21 11.012 -4.025 -3.311 1.00 0.00 S ATOM 0 H CYS A 21 7.952 -4.269 -0.458 1.00 0.00 H new ATOM 0 HA CYS A 21 9.480 -2.315 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.398 -5.184 -1.941 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.719 -4.753 -3.498 1.00 0.00 H new ATOM 312 N GLY A 22 6.464 -3.560 -2.773 1.00 0.00 N ATOM 313 CA GLY A 22 5.183 -3.256 -3.479 1.00 0.00 C ATOM 314 C GLY A 22 4.007 -3.479 -2.521 1.00 0.00 C ATOM 315 O GLY A 22 4.186 -3.917 -1.396 1.00 0.00 O ATOM 0 H GLY A 22 6.470 -4.439 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.187 -2.225 -3.834 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.078 -3.895 -4.356 1.00 0.00 H new ATOM 319 N GLY A 23 2.806 -3.183 -2.955 1.00 0.00 N ATOM 320 CA GLY A 23 1.623 -3.381 -2.065 1.00 0.00 C ATOM 321 C GLY A 23 0.325 -3.380 -2.879 1.00 0.00 C ATOM 322 O GLY A 23 0.319 -3.136 -4.073 1.00 0.00 O ATOM 0 H GLY A 23 2.596 -2.815 -3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.720 -4.324 -1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.589 -2.590 -1.316 1.00 0.00 H new ATOM 326 N TYR A 24 -0.775 -3.658 -2.223 1.00 0.00 N ATOM 327 CA TYR A 24 -2.099 -3.688 -2.917 1.00 0.00 C ATOM 328 C TYR A 24 -3.196 -3.200 -1.954 1.00 0.00 C ATOM 329 O TYR A 24 -3.016 -3.191 -0.748 1.00 0.00 O ATOM 330 CB TYR A 24 -2.405 -5.126 -3.363 1.00 0.00 C ATOM 331 CG TYR A 24 -2.620 -6.005 -2.150 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.524 -6.575 -1.489 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.919 -6.242 -1.682 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.729 -7.381 -0.363 1.00 0.00 C ATOM 335 CE2 TYR A 24 -4.122 -7.048 -0.558 1.00 0.00 C ATOM 336 CZ TYR A 24 -3.027 -7.618 0.103 1.00 0.00 C ATOM 337 OH TYR A 24 -3.230 -8.409 1.212 1.00 0.00 O ATOM 0 H TYR A 24 -0.812 -3.868 -1.225 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.070 -3.035 -3.789 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.293 -5.139 -3.995 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.581 -5.513 -3.963 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.522 -6.393 -1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.764 -5.802 -2.190 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.884 -7.820 0.147 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.124 -7.231 -0.199 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.190 -8.469 1.400 1.00 0.00 H new ATOM 347 N CYS A 25 -4.331 -2.804 -2.478 1.00 0.00 N ATOM 348 CA CYS A 25 -5.440 -2.326 -1.598 1.00 0.00 C ATOM 349 C CYS A 25 -6.263 -3.529 -1.127 1.00 0.00 C ATOM 350 O CYS A 25 -6.941 -4.173 -1.911 1.00 0.00 O ATOM 351 CB CYS A 25 -6.333 -1.352 -2.373 1.00 0.00 C ATOM 352 SG CYS A 25 -5.472 0.230 -2.565 1.00 0.00 S ATOM 0 H CYS A 25 -4.536 -2.792 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.024 -1.810 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.579 -1.766 -3.351 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.274 -1.204 -1.844 1.00 0.00 H new ATOM 357 N GLY A 26 -6.198 -3.840 0.145 1.00 0.00 N ATOM 358 CA GLY A 26 -6.963 -5.006 0.686 1.00 0.00 C ATOM 359 C GLY A 26 -6.822 -5.054 2.210 1.00 0.00 C ATOM 360 O GLY A 26 -5.784 -4.723 2.756 1.00 0.00 O ATOM 0 H GLY A 26 -5.644 -3.333 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.014 -4.923 0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.591 -5.932 0.247 1.00 0.00 H new ATOM 364 N GLY A 27 -7.859 -5.467 2.900 1.00 0.00 N ATOM 365 CA GLY A 27 -7.797 -5.542 4.392 1.00 0.00 C ATOM 366 C GLY A 27 -9.017 -4.839 4.992 1.00 0.00 C ATOM 367 O GLY A 27 -10.075 -5.425 5.122 1.00 0.00 O ATOM 0 H GLY A 27 -8.748 -5.756 2.491 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.770 -6.583 4.713 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.881 -5.074 4.752 1.00 0.00 H new ATOM 371 N TRP A 28 -8.872 -3.587 5.357 1.00 0.00 N ATOM 372 CA TRP A 28 -10.017 -2.832 5.952 1.00 0.00 C ATOM 373 C TRP A 28 -10.938 -2.337 4.832 1.00 0.00 C ATOM 374 O TRP A 28 -10.753 -1.260 4.290 1.00 0.00 O ATOM 375 CB TRP A 28 -9.481 -1.642 6.758 1.00 0.00 C ATOM 376 CG TRP A 28 -10.602 -0.984 7.504 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.122 -1.422 8.674 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.344 0.222 7.155 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.131 -0.561 9.066 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.305 0.469 8.163 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.275 1.118 6.073 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.166 1.565 8.102 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -12.142 2.221 6.007 1.00 0.00 C ATOM 384 CH2 TRP A 28 -13.084 2.445 7.020 1.00 0.00 C ATOM 0 H TRP A 28 -8.006 -3.055 5.267 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.583 -3.485 6.616 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.717 -1.980 7.457 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.006 -0.923 6.090 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.801 -2.301 9.214 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.680 -0.673 9.918 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.551 0.957 5.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.891 1.732 8.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -12.082 2.901 5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.746 3.297 6.964 1.00 0.00 H new ATOM 395 N HIS A 29 -11.933 -3.125 4.484 1.00 0.00 N ATOM 396 CA HIS A 29 -12.889 -2.729 3.401 1.00 0.00 C ATOM 397 C HIS A 29 -12.121 -2.445 2.100 1.00 0.00 C ATOM 398 O HIS A 29 -12.539 -1.640 1.286 1.00 0.00 O ATOM 399 CB HIS A 29 -13.656 -1.473 3.840 1.00 0.00 C ATOM 400 CG HIS A 29 -14.271 -1.702 5.195 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.473 -0.672 6.095 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.716 -2.841 5.820 1.00 0.00 C ATOM 403 CE1 HIS A 29 -15.015 -1.204 7.207 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.185 -2.523 7.091 1.00 0.00 N ATOM 0 H HIS A 29 -12.123 -4.032 4.909 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.592 -3.542 3.222 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.982 -0.617 3.876 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.433 -1.237 3.113 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.252 0.312 5.944 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.704 -3.832 5.391 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.280 -0.634 8.085 1.00 0.00 H new ATOM 412 N ARG A 30 -10.994 -3.099 1.910 1.00 0.00 N ATOM 413 CA ARG A 30 -10.170 -2.876 0.680 1.00 0.00 C ATOM 414 C ARG A 30 -9.772 -1.391 0.582 1.00 0.00 C ATOM 415 O ARG A 30 -9.569 -0.859 -0.497 1.00 0.00 O ATOM 416 CB ARG A 30 -10.970 -3.304 -0.558 1.00 0.00 C ATOM 417 CG ARG A 30 -10.043 -3.334 -1.775 1.00 0.00 C ATOM 418 CD ARG A 30 -10.463 -4.462 -2.719 1.00 0.00 C ATOM 419 NE ARG A 30 -9.251 -5.021 -3.387 1.00 0.00 N ATOM 420 CZ ARG A 30 -9.369 -5.705 -4.493 1.00 0.00 C ATOM 421 NH1 ARG A 30 -9.857 -5.137 -5.564 1.00 0.00 N ATOM 422 NH2 ARG A 30 -9.004 -6.961 -4.526 1.00 0.00 N ATOM 0 H ARG A 30 -10.610 -3.783 2.562 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.261 -3.475 0.734 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.410 -4.288 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.793 -2.611 -0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.082 -2.378 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.012 -3.481 -1.454 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.980 -5.244 -2.163 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.163 -4.086 -3.465 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.329 -4.868 -2.979 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.146 -4.159 -5.536 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.949 -5.672 -6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.628 -7.405 -3.688 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.096 -7.496 -5.389 1.00 0.00 H new ATOM 436 N LEU A 31 -9.649 -0.723 1.709 1.00 0.00 N ATOM 437 CA LEU A 31 -9.260 0.722 1.704 1.00 0.00 C ATOM 438 C LEU A 31 -7.877 0.905 2.360 1.00 0.00 C ATOM 439 O LEU A 31 -7.382 2.014 2.463 1.00 0.00 O ATOM 440 CB LEU A 31 -10.305 1.531 2.483 1.00 0.00 C ATOM 441 CG LEU A 31 -11.656 1.461 1.764 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.780 1.765 2.756 1.00 0.00 C ATOM 443 CD2 LEU A 31 -11.690 2.490 0.630 1.00 0.00 C ATOM 0 H LEU A 31 -9.803 -1.122 2.635 1.00 0.00 H new ATOM 0 HA LEU A 31 -9.212 1.074 0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.401 1.139 3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.983 2.569 2.572 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.792 0.461 1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.741 1.715 2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.761 1.033 3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -12.641 2.764 3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -12.652 2.438 0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -11.551 3.490 1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -10.891 2.276 -0.080 1.00 0.00 H new ATOM 455 N ARG A 32 -7.250 -0.169 2.798 1.00 0.00 N ATOM 456 CA ARG A 32 -5.901 -0.058 3.437 1.00 0.00 C ATOM 457 C ARG A 32 -4.831 -0.564 2.462 1.00 0.00 C ATOM 458 O ARG A 32 -5.075 -1.464 1.675 1.00 0.00 O ATOM 459 CB ARG A 32 -5.871 -0.907 4.713 1.00 0.00 C ATOM 460 CG ARG A 32 -4.689 -0.484 5.589 1.00 0.00 C ATOM 461 CD ARG A 32 -4.271 -1.651 6.485 1.00 0.00 C ATOM 462 NE ARG A 32 -2.793 -1.616 6.692 1.00 0.00 N ATOM 463 CZ ARG A 32 -2.073 -2.679 6.446 1.00 0.00 C ATOM 464 NH1 ARG A 32 -2.273 -3.775 7.128 1.00 0.00 N ATOM 465 NH2 ARG A 32 -1.160 -2.646 5.511 1.00 0.00 N ATOM 0 H ARG A 32 -7.620 -1.118 2.738 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.701 0.984 3.687 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.804 -0.787 5.263 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.786 -1.963 4.456 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.852 -0.175 4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.965 0.376 6.200 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.785 -1.589 7.444 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.563 -2.597 6.028 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.345 -0.763 7.025 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.991 -3.801 7.852 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.711 -4.605 6.936 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.010 -1.792 4.974 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.597 -3.475 5.318 1.00 0.00 H new ATOM 479 N CYS A 33 -3.650 0.007 2.506 1.00 0.00 N ATOM 480 CA CYS A 33 -2.560 -0.434 1.580 1.00 0.00 C ATOM 481 C CYS A 33 -1.724 -1.537 2.237 1.00 0.00 C ATOM 482 O CYS A 33 -0.918 -1.279 3.117 1.00 0.00 O ATOM 483 CB CYS A 33 -1.657 0.756 1.243 1.00 0.00 C ATOM 484 SG CYS A 33 -2.330 1.626 -0.191 1.00 0.00 S ATOM 0 H CYS A 33 -3.395 0.760 3.144 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.010 -0.822 0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.592 1.432 2.096 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.645 0.411 1.032 1.00 0.00 H new ATOM 489 N THR A 34 -1.903 -2.764 1.809 1.00 0.00 N ATOM 490 CA THR A 34 -1.113 -3.888 2.391 1.00 0.00 C ATOM 491 C THR A 34 0.187 -4.053 1.594 1.00 0.00 C ATOM 492 O THR A 34 0.187 -4.505 0.461 1.00 0.00 O ATOM 493 CB THR A 34 -1.932 -5.184 2.342 1.00 0.00 C ATOM 494 OG1 THR A 34 -3.039 -5.079 3.231 1.00 0.00 O ATOM 495 CG2 THR A 34 -1.048 -6.365 2.758 1.00 0.00 C ATOM 0 H THR A 34 -2.564 -3.033 1.080 1.00 0.00 H new ATOM 0 HA THR A 34 -0.875 -3.668 3.432 1.00 0.00 H new ATOM 0 HB THR A 34 -2.296 -5.346 1.328 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.863 -4.957 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.631 -7.286 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.202 -6.445 2.075 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.682 -6.206 3.772 1.00 0.00 H new ATOM 503 N CYS A 35 1.295 -3.680 2.188 1.00 0.00 N ATOM 504 CA CYS A 35 2.614 -3.799 1.495 1.00 0.00 C ATOM 505 C CYS A 35 3.379 -5.003 2.054 1.00 0.00 C ATOM 506 O CYS A 35 3.172 -5.411 3.183 1.00 0.00 O ATOM 507 CB CYS A 35 3.437 -2.524 1.720 1.00 0.00 C ATOM 508 SG CYS A 35 2.346 -1.079 1.732 1.00 0.00 S ATOM 0 H CYS A 35 1.341 -3.295 3.131 1.00 0.00 H new ATOM 0 HA CYS A 35 2.446 -3.936 0.427 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.976 -2.591 2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.184 -2.420 0.933 1.00 0.00 H new ATOM 513 N TYR A 36 4.264 -5.570 1.269 1.00 0.00 N ATOM 514 CA TYR A 36 5.051 -6.755 1.742 1.00 0.00 C ATOM 515 C TYR A 36 6.553 -6.437 1.714 1.00 0.00 C ATOM 516 O TYR A 36 6.996 -5.531 1.031 1.00 0.00 O ATOM 517 CB TYR A 36 4.766 -7.973 0.848 1.00 0.00 C ATOM 518 CG TYR A 36 4.531 -7.539 -0.584 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.616 -7.337 -1.445 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.224 -7.336 -1.047 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.395 -6.935 -2.767 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.004 -6.935 -2.369 1.00 0.00 C ATOM 523 CZ TYR A 36 4.089 -6.733 -3.230 1.00 0.00 C ATOM 524 OH TYR A 36 3.873 -6.337 -4.532 1.00 0.00 O ATOM 0 H TYR A 36 4.476 -5.263 0.320 1.00 0.00 H new ATOM 0 HA TYR A 36 4.752 -6.984 2.765 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.606 -8.667 0.890 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.892 -8.508 1.220 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.624 -7.491 -1.089 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.386 -7.489 -0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.233 -6.780 -3.431 1.00 0.00 H new ATOM 0 HE2 TYR A 36 1.996 -6.781 -2.726 1.00 0.00 H new ATOM 0 HH TYR A 36 2.910 -6.244 -4.690 1.00 0.00 H new ATOM 534 N ARG A 37 7.335 -7.185 2.458 1.00 0.00 N ATOM 535 CA ARG A 37 8.814 -6.952 2.496 1.00 0.00 C ATOM 536 C ARG A 37 9.434 -7.259 1.126 1.00 0.00 C ATOM 537 O ARG A 37 8.908 -8.039 0.351 1.00 0.00 O ATOM 538 CB ARG A 37 9.451 -7.864 3.553 1.00 0.00 C ATOM 539 CG ARG A 37 9.217 -7.281 4.949 1.00 0.00 C ATOM 540 CD ARG A 37 9.668 -8.290 6.011 1.00 0.00 C ATOM 541 NE ARG A 37 8.716 -9.440 6.047 1.00 0.00 N ATOM 542 CZ ARG A 37 9.100 -10.591 6.529 1.00 0.00 C ATOM 543 NH1 ARG A 37 9.771 -11.422 5.775 1.00 0.00 N ATOM 544 NH2 ARG A 37 8.812 -10.909 7.764 1.00 0.00 N ATOM 0 H ARG A 37 7.008 -7.953 3.045 1.00 0.00 H new ATOM 0 HA ARG A 37 8.999 -5.908 2.748 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.022 -8.864 3.490 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.520 -7.963 3.365 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.769 -6.348 5.062 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.161 -7.044 5.083 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.674 -8.645 5.786 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.711 -7.810 6.988 1.00 0.00 H new ATOM 0 HE ARG A 37 7.765 -9.326 5.695 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.994 -11.171 4.812 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.072 -12.322 6.150 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.288 -10.258 8.349 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.111 -11.808 8.142 1.00 0.00 H new ATOM 558 N CYS A 38 10.554 -6.645 0.832 1.00 0.00 N ATOM 559 CA CYS A 38 11.235 -6.885 -0.477 1.00 0.00 C ATOM 560 C CYS A 38 12.252 -8.023 -0.328 1.00 0.00 C ATOM 561 O CYS A 38 13.044 -8.038 0.598 1.00 0.00 O ATOM 562 CB CYS A 38 11.960 -5.611 -0.919 1.00 0.00 C ATOM 563 SG CYS A 38 12.121 -5.606 -2.722 1.00 0.00 S ATOM 0 H CYS A 38 11.028 -5.984 1.447 1.00 0.00 H new ATOM 0 HA CYS A 38 10.491 -7.159 -1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.407 -4.732 -0.590 1.00 0.00 H new ATOM 0 HB3 CYS A 38 12.945 -5.560 -0.455 1.00 0.00 H new