USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 279 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 35 TYR OH : rot 180:sc= -0.0508 USER MOD Single : A 1 ILE N :NH3+ 138:sc= -0.235 (180deg=-0.394) USER MOD Single : A 9 SER OG : rot -135:sc= 0.705 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -2.66! C(o=-2.7!,f=-3.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -84:sc= 0.272 USER MOD Single : A 24 ASN : amide:sc= 1.14 K(o=1.1,f=-0.74) USER MOD Single : A 29 ASN : amide:sc= -3.16! K(o=-3.2!,f=-1.3) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00365) USER MOD Single : A 31 THR OG1 : rot 21:sc= 1.23 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 39:sc= 0.448 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.853 -7.368 -6.996 1.00 0.00 N ATOM 2 CA ILE A 1 -2.862 -7.184 -5.912 1.00 0.00 C ATOM 3 C ILE A 1 -3.322 -7.858 -4.626 1.00 0.00 C ATOM 4 O ILE A 1 -4.507 -8.152 -4.448 1.00 0.00 O ATOM 5 CB ILE A 1 -2.600 -5.690 -5.619 1.00 0.00 C ATOM 6 CG1 ILE A 1 -3.919 -4.960 -5.339 1.00 0.00 C ATOM 7 CG2 ILE A 1 -1.847 -5.045 -6.773 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.746 -3.501 -4.977 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.962 -6.477 -7.521 1.00 0.00 H new ATOM 0 H2 ILE A 1 -3.525 -8.113 -7.643 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.769 -7.643 -6.586 1.00 0.00 H new ATOM 0 HA ILE A 1 -1.938 -7.645 -6.260 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.977 -5.612 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -4.557 -5.033 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -4.438 -5.467 -4.526 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -1.671 -3.993 -6.550 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.892 -5.551 -6.912 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.438 -5.128 -7.685 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.723 -3.053 -4.794 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.135 -3.419 -4.078 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -3.256 -2.978 -5.798 1.00 0.00 H new ATOM 22 N GLU A 2 -2.366 -8.108 -3.743 1.00 0.00 N ATOM 23 CA GLU A 2 -2.637 -8.702 -2.446 1.00 0.00 C ATOM 24 C GLU A 2 -3.440 -7.737 -1.579 1.00 0.00 C ATOM 25 O GLU A 2 -3.122 -6.548 -1.507 1.00 0.00 O ATOM 26 CB GLU A 2 -1.315 -9.049 -1.762 1.00 0.00 C ATOM 27 CG GLU A 2 -1.462 -9.781 -0.440 1.00 0.00 C ATOM 28 CD GLU A 2 -0.128 -9.984 0.238 1.00 0.00 C ATOM 29 OE1 GLU A 2 0.727 -10.693 -0.330 1.00 0.00 O ATOM 30 OE2 GLU A 2 0.090 -9.408 1.325 1.00 0.00 O ATOM 0 H GLU A 2 -1.380 -7.904 -3.908 1.00 0.00 H new ATOM 0 HA GLU A 2 -3.223 -9.611 -2.583 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.721 -9.663 -2.439 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.756 -8.129 -1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.122 -9.215 0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.934 -10.748 -0.610 1.00 0.00 H new ATOM 37 N ALA A 3 -4.476 -8.248 -0.926 1.00 0.00 N ATOM 38 CA ALA A 3 -5.323 -7.427 -0.073 1.00 0.00 C ATOM 39 C ALA A 3 -4.622 -7.089 1.233 1.00 0.00 C ATOM 40 O ALA A 3 -4.845 -7.734 2.259 1.00 0.00 O ATOM 41 CB ALA A 3 -6.644 -8.128 0.207 1.00 0.00 C ATOM 0 H ALA A 3 -4.750 -9.230 -0.972 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.526 -6.496 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.262 -7.498 0.846 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.164 -8.313 -0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.453 -9.077 0.709 1.00 0.00 H new ATOM 47 N ILE A 4 -3.766 -6.083 1.189 1.00 0.00 N ATOM 48 CA ILE A 4 -3.120 -5.591 2.391 1.00 0.00 C ATOM 49 C ILE A 4 -4.101 -4.713 3.158 1.00 0.00 C ATOM 50 O ILE A 4 -4.390 -3.586 2.755 1.00 0.00 O ATOM 51 CB ILE A 4 -1.835 -4.790 2.064 1.00 0.00 C ATOM 52 CG1 ILE A 4 -0.847 -5.668 1.285 1.00 0.00 C ATOM 53 CG2 ILE A 4 -1.185 -4.259 3.340 1.00 0.00 C ATOM 54 CD1 ILE A 4 0.418 -4.945 0.874 1.00 0.00 C ATOM 0 H ILE A 4 -3.503 -5.592 0.334 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.826 -6.446 2.999 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.111 -3.937 1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -0.580 -6.529 1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.341 -6.052 0.393 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.285 -3.700 3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -1.884 -3.603 3.859 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -0.922 -5.094 3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 4 1.067 -5.629 0.328 1.00 0.00 H new ATOM 0 HD12 ILE A 4 0.163 -4.100 0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 4 0.936 -4.585 1.763 1.00 0.00 H new ATOM 66 N ARG A 5 -4.653 -5.263 4.229 1.00 0.00 N ATOM 67 CA ARG A 5 -5.619 -4.547 5.047 1.00 0.00 C ATOM 68 C ARG A 5 -4.955 -3.385 5.770 1.00 0.00 C ATOM 69 O ARG A 5 -3.912 -3.550 6.405 1.00 0.00 O ATOM 70 CB ARG A 5 -6.275 -5.502 6.042 1.00 0.00 C ATOM 71 CG ARG A 5 -7.284 -6.439 5.399 1.00 0.00 C ATOM 72 CD ARG A 5 -8.428 -5.656 4.782 1.00 0.00 C ATOM 73 NE ARG A 5 -9.503 -6.519 4.300 1.00 0.00 N ATOM 74 CZ ARG A 5 -10.400 -6.145 3.390 1.00 0.00 C ATOM 75 NH1 ARG A 5 -10.324 -4.939 2.841 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.367 -6.978 3.022 1.00 0.00 N ATOM 0 H ARG A 5 -4.447 -6.208 4.553 1.00 0.00 H new ATOM 0 HA ARG A 5 -6.393 -4.139 4.396 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.501 -6.093 6.532 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.772 -4.921 6.819 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -6.793 -7.039 4.633 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.672 -7.131 6.146 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -8.828 -4.961 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.049 -5.057 3.954 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.570 -7.462 4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.579 -4.299 3.116 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.011 -4.652 2.144 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.424 -7.908 3.437 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -12.052 -6.688 2.325 1.00 0.00 H new ATOM 90 N CYS A 6 -5.559 -2.214 5.669 1.00 0.00 N ATOM 91 CA CYS A 6 -4.961 -1.007 6.210 1.00 0.00 C ATOM 92 C CYS A 6 -5.975 -0.162 6.962 1.00 0.00 C ATOM 93 O CYS A 6 -7.188 -0.284 6.763 1.00 0.00 O ATOM 94 CB CYS A 6 -4.351 -0.183 5.077 1.00 0.00 C ATOM 95 SG CYS A 6 -5.468 0.054 3.646 1.00 0.00 S ATOM 0 H CYS A 6 -6.463 -2.074 5.217 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.186 -1.308 6.915 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.063 0.794 5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.439 -0.672 4.736 1.00 0.00 H new ATOM 100 N GLY A 7 -5.463 0.684 7.840 1.00 0.00 N ATOM 101 CA GLY A 7 -6.286 1.673 8.500 1.00 0.00 C ATOM 102 C GLY A 7 -5.817 3.066 8.151 1.00 0.00 C ATOM 103 O GLY A 7 -5.921 3.995 8.954 1.00 0.00 O ATOM 0 H GLY A 7 -4.480 0.703 8.110 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.327 1.547 8.201 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.244 1.528 9.580 1.00 0.00 H new ATOM 107 N GLY A 8 -5.287 3.197 6.942 1.00 0.00 N ATOM 108 CA GLY A 8 -4.717 4.449 6.501 1.00 0.00 C ATOM 109 C GLY A 8 -3.680 4.226 5.421 1.00 0.00 C ATOM 110 O GLY A 8 -3.044 3.175 5.387 1.00 0.00 O ATOM 0 H GLY A 8 -5.243 2.446 6.253 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.507 5.098 6.123 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.260 4.962 7.347 1.00 0.00 H new ATOM 114 N SER A 9 -3.510 5.193 4.532 1.00 0.00 N ATOM 115 CA SER A 9 -2.511 5.083 3.478 1.00 0.00 C ATOM 116 C SER A 9 -1.109 5.104 4.077 1.00 0.00 C ATOM 117 O SER A 9 -0.188 4.488 3.547 1.00 0.00 O ATOM 118 CB SER A 9 -2.689 6.206 2.460 1.00 0.00 C ATOM 119 OG SER A 9 -3.968 6.130 1.854 1.00 0.00 O ATOM 0 H SER A 9 -4.048 6.059 4.518 1.00 0.00 H new ATOM 0 HA SER A 9 -2.646 4.133 2.961 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.570 7.172 2.951 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.914 6.139 1.697 1.00 0.00 H new ATOM 0 HG SER A 9 -3.879 6.256 0.886 1.00 0.00 H new ATOM 125 N ARG A 10 -0.967 5.789 5.208 1.00 0.00 N ATOM 126 CA ARG A 10 0.291 5.803 5.947 1.00 0.00 C ATOM 127 C ARG A 10 0.600 4.416 6.502 1.00 0.00 C ATOM 128 O ARG A 10 1.747 4.094 6.809 1.00 0.00 O ATOM 129 CB ARG A 10 0.230 6.815 7.090 1.00 0.00 C ATOM 130 CG ARG A 10 0.078 8.252 6.629 1.00 0.00 C ATOM 131 CD ARG A 10 -0.057 9.200 7.808 1.00 0.00 C ATOM 132 NE ARG A 10 1.052 9.070 8.750 1.00 0.00 N ATOM 133 CZ ARG A 10 1.611 10.092 9.390 1.00 0.00 C ATOM 134 NH1 ARG A 10 1.196 11.334 9.169 1.00 0.00 N ATOM 135 NH2 ARG A 10 2.594 9.867 10.246 1.00 0.00 N ATOM 0 H ARG A 10 -1.710 6.343 5.634 1.00 0.00 H new ATOM 0 HA ARG A 10 1.085 6.094 5.260 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.606 6.562 7.742 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.138 6.729 7.687 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.942 8.536 6.028 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.799 8.339 5.988 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.104 10.226 7.443 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.996 9.003 8.325 1.00 0.00 H new ATOM 0 HE ARG A 10 1.421 8.136 8.928 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.443 11.509 8.504 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.630 12.113 9.664 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.918 8.914 10.411 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.028 10.646 10.741 1.00 0.00 H new ATOM 149 N ASP A 11 -0.433 3.592 6.593 1.00 0.00 N ATOM 150 CA ASP A 11 -0.306 2.245 7.131 1.00 0.00 C ATOM 151 C ASP A 11 0.105 1.298 6.011 1.00 0.00 C ATOM 152 O ASP A 11 0.547 0.174 6.245 1.00 0.00 O ATOM 153 CB ASP A 11 -1.643 1.814 7.753 1.00 0.00 C ATOM 154 CG ASP A 11 -1.569 0.478 8.467 1.00 0.00 C ATOM 155 OD1 ASP A 11 -0.995 0.428 9.577 1.00 0.00 O ATOM 156 OD2 ASP A 11 -2.107 -0.520 7.941 1.00 0.00 O ATOM 0 H ASP A 11 -1.378 3.836 6.298 1.00 0.00 H new ATOM 0 HA ASP A 11 0.458 2.220 7.908 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.971 2.578 8.459 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.399 1.758 6.970 1.00 0.00 H new ATOM 161 N CYS A 12 -0.016 1.796 4.790 1.00 0.00 N ATOM 162 CA CYS A 12 0.308 1.032 3.596 1.00 0.00 C ATOM 163 C CYS A 12 1.744 1.266 3.148 1.00 0.00 C ATOM 164 O CYS A 12 2.282 0.502 2.343 1.00 0.00 O ATOM 165 CB CYS A 12 -0.633 1.429 2.467 1.00 0.00 C ATOM 166 SG CYS A 12 -2.349 0.910 2.721 1.00 0.00 S ATOM 0 H CYS A 12 -0.342 2.743 4.599 1.00 0.00 H new ATOM 0 HA CYS A 12 0.193 -0.025 3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.606 2.512 2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.268 0.998 1.535 1.00 0.00 H new ATOM 171 N TYR A 13 2.363 2.322 3.663 1.00 0.00 N ATOM 172 CA TYR A 13 3.708 2.681 3.240 1.00 0.00 C ATOM 173 C TYR A 13 4.696 1.581 3.560 1.00 0.00 C ATOM 174 O TYR A 13 5.314 1.057 2.654 1.00 0.00 O ATOM 175 CB TYR A 13 4.162 4.001 3.861 1.00 0.00 C ATOM 176 CG TYR A 13 3.320 5.184 3.426 1.00 0.00 C ATOM 177 CD1 TYR A 13 2.594 5.141 2.241 1.00 0.00 C ATOM 178 CD2 TYR A 13 3.245 6.336 4.198 1.00 0.00 C ATOM 179 CE1 TYR A 13 1.819 6.207 1.836 1.00 0.00 C ATOM 180 CE2 TYR A 13 2.469 7.412 3.798 1.00 0.00 C ATOM 181 CZ TYR A 13 1.757 7.339 2.616 1.00 0.00 C ATOM 182 OH TYR A 13 0.976 8.399 2.211 1.00 0.00 O ATOM 0 H TYR A 13 1.958 2.939 4.368 1.00 0.00 H new ATOM 0 HA TYR A 13 3.677 2.812 2.158 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.125 3.916 4.947 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.202 4.184 3.591 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.638 4.255 1.625 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.799 6.394 5.123 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.263 6.154 0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.421 8.303 4.407 1.00 0.00 H new ATOM 0 HH TYR A 13 1.038 9.121 2.870 1.00 0.00 H new ATOM 192 N ARG A 14 4.823 1.208 4.830 1.00 0.00 N ATOM 193 CA ARG A 14 5.821 0.214 5.223 1.00 0.00 C ATOM 194 C ARG A 14 5.710 -1.067 4.377 1.00 0.00 C ATOM 195 O ARG A 14 6.693 -1.462 3.752 1.00 0.00 O ATOM 196 CB ARG A 14 5.740 -0.096 6.727 1.00 0.00 C ATOM 197 CG ARG A 14 6.917 -0.912 7.246 1.00 0.00 C ATOM 198 CD ARG A 14 6.708 -2.403 7.048 1.00 0.00 C ATOM 199 NE ARG A 14 7.948 -3.151 7.234 1.00 0.00 N ATOM 200 CZ ARG A 14 8.078 -4.450 6.983 1.00 0.00 C ATOM 201 NH1 ARG A 14 7.029 -5.168 6.596 1.00 0.00 N ATOM 202 NH2 ARG A 14 9.261 -5.032 7.133 1.00 0.00 N ATOM 0 H ARG A 14 4.257 1.572 5.596 1.00 0.00 H new ATOM 0 HA ARG A 14 6.803 0.645 5.029 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.687 0.842 7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.816 -0.638 6.928 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.827 -0.602 6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.063 -0.704 8.306 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.957 -2.762 7.752 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.319 -2.586 6.046 1.00 0.00 H new ATOM 0 HE ARG A 14 8.765 -2.646 7.578 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.117 -4.723 6.490 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.135 -6.164 6.405 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.064 -4.483 7.439 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.367 -6.028 6.942 1.00 0.00 H new ATOM 216 N PRO A 15 4.534 -1.735 4.324 1.00 0.00 N ATOM 217 CA PRO A 15 4.359 -2.931 3.496 1.00 0.00 C ATOM 218 C PRO A 15 4.752 -2.698 2.039 1.00 0.00 C ATOM 219 O PRO A 15 5.687 -3.319 1.543 1.00 0.00 O ATOM 220 CB PRO A 15 2.863 -3.262 3.602 1.00 0.00 C ATOM 221 CG PRO A 15 2.226 -2.091 4.274 1.00 0.00 C ATOM 222 CD PRO A 15 3.306 -1.410 5.069 1.00 0.00 C ATOM 0 HA PRO A 15 5.001 -3.741 3.840 1.00 0.00 H new ATOM 0 HB2 PRO A 15 2.430 -3.428 2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.706 -4.174 4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 15 1.797 -1.409 3.540 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.412 -2.413 4.923 1.00 0.00 H new ATOM 0 HD2 PRO A 15 3.144 -0.334 5.127 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.347 -1.782 6.093 1.00 0.00 H new ATOM 230 N CYS A 16 4.069 -1.780 1.366 1.00 0.00 N ATOM 231 CA CYS A 16 4.298 -1.563 -0.057 1.00 0.00 C ATOM 232 C CYS A 16 5.716 -1.061 -0.324 1.00 0.00 C ATOM 233 O CYS A 16 6.336 -1.442 -1.319 1.00 0.00 O ATOM 234 CB CYS A 16 3.271 -0.583 -0.623 1.00 0.00 C ATOM 235 SG CYS A 16 1.541 -1.070 -0.323 1.00 0.00 S ATOM 0 H CYS A 16 3.357 -1.178 1.779 1.00 0.00 H new ATOM 0 HA CYS A 16 4.182 -2.523 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.442 0.400 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.430 -0.486 -1.697 1.00 0.00 H new ATOM 240 N GLN A 17 6.237 -0.237 0.579 1.00 0.00 N ATOM 241 CA GLN A 17 7.572 0.324 0.428 1.00 0.00 C ATOM 242 C GLN A 17 8.617 -0.782 0.486 1.00 0.00 C ATOM 243 O GLN A 17 9.553 -0.804 -0.304 1.00 0.00 O ATOM 244 CB GLN A 17 7.866 1.353 1.526 1.00 0.00 C ATOM 245 CG GLN A 17 9.096 2.200 1.242 1.00 0.00 C ATOM 246 CD GLN A 17 9.704 2.796 2.498 1.00 0.00 C ATOM 247 OE1 GLN A 17 10.571 2.190 3.127 1.00 0.00 O ATOM 248 NE2 GLN A 17 9.261 3.984 2.872 1.00 0.00 N ATOM 0 H GLN A 17 5.751 0.057 1.426 1.00 0.00 H new ATOM 0 HA GLN A 17 7.616 0.821 -0.541 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.002 2.007 1.642 1.00 0.00 H new ATOM 0 HB3 GLN A 17 8.002 0.833 2.474 1.00 0.00 H new ATOM 0 HG2 GLN A 17 9.844 1.588 0.737 1.00 0.00 H new ATOM 0 HG3 GLN A 17 8.827 3.004 0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.541 4.455 2.324 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.639 4.429 3.708 1.00 0.00 H new ATOM 257 N LYS A 18 8.443 -1.709 1.417 1.00 0.00 N ATOM 258 CA LYS A 18 9.412 -2.780 1.610 1.00 0.00 C ATOM 259 C LYS A 18 9.260 -3.875 0.559 1.00 0.00 C ATOM 260 O LYS A 18 10.200 -4.626 0.293 1.00 0.00 O ATOM 261 CB LYS A 18 9.289 -3.370 3.018 1.00 0.00 C ATOM 262 CG LYS A 18 9.628 -2.391 4.144 1.00 0.00 C ATOM 263 CD LYS A 18 11.106 -2.007 4.167 1.00 0.00 C ATOM 264 CE LYS A 18 11.477 -1.050 3.042 1.00 0.00 C ATOM 265 NZ LYS A 18 12.928 -0.737 3.028 1.00 0.00 N ATOM 0 H LYS A 18 7.643 -1.742 2.049 1.00 0.00 H new ATOM 0 HA LYS A 18 10.406 -2.347 1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.270 -3.730 3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.947 -4.236 3.095 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.025 -1.490 4.031 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.358 -2.837 5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.343 -1.545 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.714 -2.908 4.088 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.192 -1.489 2.086 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.909 -0.126 3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.134 -0.083 2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 13.196 -0.294 3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.471 -1.614 2.898 1.00 0.00 H new ATOM 279 N ARG A 19 8.077 -3.964 -0.036 1.00 0.00 N ATOM 280 CA ARG A 19 7.813 -4.972 -1.058 1.00 0.00 C ATOM 281 C ARG A 19 8.307 -4.513 -2.425 1.00 0.00 C ATOM 282 O ARG A 19 8.822 -5.312 -3.207 1.00 0.00 O ATOM 283 CB ARG A 19 6.315 -5.289 -1.140 1.00 0.00 C ATOM 284 CG ARG A 19 5.741 -5.886 0.134 1.00 0.00 C ATOM 285 CD ARG A 19 4.238 -6.094 0.024 1.00 0.00 C ATOM 286 NE ARG A 19 3.887 -7.168 -0.908 1.00 0.00 N ATOM 287 CZ ARG A 19 2.943 -8.074 -0.661 1.00 0.00 C ATOM 288 NH1 ARG A 19 2.290 -8.053 0.492 1.00 0.00 N ATOM 289 NH2 ARG A 19 2.656 -9.010 -1.558 1.00 0.00 N ATOM 0 H ARG A 19 7.287 -3.353 0.170 1.00 0.00 H new ATOM 0 HA ARG A 19 8.355 -5.873 -0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.772 -4.374 -1.377 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.145 -5.983 -1.963 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.227 -6.839 0.342 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.958 -5.228 0.975 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.833 -6.326 1.009 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.769 -5.166 -0.303 1.00 0.00 H new ATOM 0 HE ARG A 19 4.392 -7.225 -1.792 1.00 0.00 H new ATOM 0 HH11 ARG A 19 2.511 -7.343 1.190 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.567 -8.747 0.681 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.160 -9.039 -2.444 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.931 -9.700 -1.361 1.00 0.00 H new ATOM 303 N THR A 20 8.155 -3.227 -2.709 1.00 0.00 N ATOM 304 CA THR A 20 8.447 -2.711 -4.040 1.00 0.00 C ATOM 305 C THR A 20 9.724 -1.873 -4.069 1.00 0.00 C ATOM 306 O THR A 20 10.443 -1.859 -5.072 1.00 0.00 O ATOM 307 CB THR A 20 7.274 -1.865 -4.569 1.00 0.00 C ATOM 308 OG1 THR A 20 7.097 -0.699 -3.752 1.00 0.00 O ATOM 309 CG2 THR A 20 5.984 -2.677 -4.578 1.00 0.00 C ATOM 0 H THR A 20 7.834 -2.526 -2.041 1.00 0.00 H new ATOM 0 HA THR A 20 8.594 -3.579 -4.683 1.00 0.00 H new ATOM 0 HB THR A 20 7.508 -1.562 -5.590 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.553 -0.927 -2.969 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.168 -2.060 -4.955 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.107 -3.549 -5.221 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.753 -3.004 -3.564 1.00 0.00 H new ATOM 317 N GLY A 21 10.006 -1.185 -2.971 1.00 0.00 N ATOM 318 CA GLY A 21 11.155 -0.300 -2.921 1.00 0.00 C ATOM 319 C GLY A 21 10.746 1.150 -2.751 1.00 0.00 C ATOM 320 O GLY A 21 11.569 2.006 -2.418 1.00 0.00 O ATOM 0 H GLY A 21 9.458 -1.224 -2.111 1.00 0.00 H new ATOM 0 HA2 GLY A 21 11.803 -0.593 -2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.736 -0.408 -3.837 1.00 0.00 H new ATOM 324 N CYS A 22 9.469 1.431 -2.978 1.00 0.00 N ATOM 325 CA CYS A 22 8.953 2.789 -2.869 1.00 0.00 C ATOM 326 C CYS A 22 7.621 2.804 -2.121 1.00 0.00 C ATOM 327 O CYS A 22 6.816 1.883 -2.250 1.00 0.00 O ATOM 328 CB CYS A 22 8.795 3.408 -4.261 1.00 0.00 C ATOM 329 SG CYS A 22 10.368 3.651 -5.152 1.00 0.00 S ATOM 0 H CYS A 22 8.771 0.735 -3.239 1.00 0.00 H new ATOM 0 HA CYS A 22 9.667 3.385 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.146 2.769 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.293 4.370 -4.164 1.00 0.00 H new ATOM 334 N PRO A 23 7.375 3.862 -1.333 1.00 0.00 N ATOM 335 CA PRO A 23 6.206 3.957 -0.450 1.00 0.00 C ATOM 336 C PRO A 23 4.948 4.459 -1.152 1.00 0.00 C ATOM 337 O PRO A 23 3.975 4.835 -0.500 1.00 0.00 O ATOM 338 CB PRO A 23 6.666 4.973 0.584 1.00 0.00 C ATOM 339 CG PRO A 23 7.533 5.900 -0.192 1.00 0.00 C ATOM 340 CD PRO A 23 8.226 5.062 -1.232 1.00 0.00 C ATOM 0 HA PRO A 23 5.920 2.984 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.822 5.496 1.034 1.00 0.00 H new ATOM 0 HB3 PRO A 23 7.215 4.497 1.396 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.940 6.687 -0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.258 6.390 0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.297 5.585 -2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.242 4.809 -0.931 1.00 0.00 H new ATOM 348 N ASN A 24 4.991 4.506 -2.472 1.00 0.00 N ATOM 349 CA ASN A 24 3.814 4.856 -3.264 1.00 0.00 C ATOM 350 C ASN A 24 2.698 3.841 -3.037 1.00 0.00 C ATOM 351 O ASN A 24 2.696 2.758 -3.630 1.00 0.00 O ATOM 352 CB ASN A 24 4.153 4.911 -4.754 1.00 0.00 C ATOM 353 CG ASN A 24 5.096 6.042 -5.115 1.00 0.00 C ATOM 354 OD1 ASN A 24 5.083 7.110 -4.502 1.00 0.00 O ATOM 355 ND2 ASN A 24 5.931 5.801 -6.108 1.00 0.00 N ATOM 0 H ASN A 24 5.826 4.307 -3.023 1.00 0.00 H new ATOM 0 HA ASN A 24 3.479 5.842 -2.942 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.602 3.964 -5.052 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.231 5.020 -5.325 1.00 0.00 H new ATOM 0 HD21 ASN A 24 6.601 6.514 -6.396 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.907 4.901 -6.588 1.00 0.00 H new ATOM 362 N ALA A 25 1.758 4.192 -2.173 1.00 0.00 N ATOM 363 CA ALA A 25 0.666 3.299 -1.827 1.00 0.00 C ATOM 364 C ALA A 25 -0.551 4.080 -1.361 1.00 0.00 C ATOM 365 O ALA A 25 -0.423 5.129 -0.726 1.00 0.00 O ATOM 366 CB ALA A 25 1.101 2.326 -0.744 1.00 0.00 C ATOM 0 H ALA A 25 1.731 5.094 -1.697 1.00 0.00 H new ATOM 0 HA ALA A 25 0.394 2.739 -2.722 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.272 1.664 -0.496 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.943 1.734 -1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.401 2.881 0.145 1.00 0.00 H new ATOM 372 N LYS A 26 -1.725 3.564 -1.683 1.00 0.00 N ATOM 373 CA LYS A 26 -2.975 4.166 -1.251 1.00 0.00 C ATOM 374 C LYS A 26 -3.815 3.131 -0.518 1.00 0.00 C ATOM 375 O LYS A 26 -3.928 1.993 -0.968 1.00 0.00 O ATOM 376 CB LYS A 26 -3.768 4.698 -2.449 1.00 0.00 C ATOM 377 CG LYS A 26 -3.058 5.783 -3.238 1.00 0.00 C ATOM 378 CD LYS A 26 -3.907 6.250 -4.409 1.00 0.00 C ATOM 379 CE LYS A 26 -3.156 7.227 -5.296 1.00 0.00 C ATOM 380 NZ LYS A 26 -3.981 7.673 -6.448 1.00 0.00 N ATOM 0 H LYS A 26 -1.839 2.722 -2.247 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.742 4.998 -0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.993 3.867 -3.118 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.721 5.089 -2.094 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.837 6.627 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.103 5.405 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.218 5.388 -4.999 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.815 6.723 -4.034 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.854 8.094 -4.708 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -2.243 6.757 -5.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.434 8.339 -7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.248 6.849 -7.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.840 8.144 -6.098 1.00 0.00 H new ATOM 394 N CYS A 27 -4.395 3.520 0.602 1.00 0.00 N ATOM 395 CA CYS A 27 -5.290 2.639 1.341 1.00 0.00 C ATOM 396 C CYS A 27 -6.695 2.762 0.766 1.00 0.00 C ATOM 397 O CYS A 27 -7.604 3.307 1.395 1.00 0.00 O ATOM 398 CB CYS A 27 -5.274 2.992 2.830 1.00 0.00 C ATOM 399 SG CYS A 27 -6.275 1.901 3.903 1.00 0.00 S ATOM 0 H CYS A 27 -4.265 4.440 1.023 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.954 1.607 1.241 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.242 2.971 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.630 4.016 2.948 1.00 0.00 H new ATOM 404 N ILE A 28 -6.857 2.259 -0.448 1.00 0.00 N ATOM 405 CA ILE A 28 -8.102 2.399 -1.175 1.00 0.00 C ATOM 406 C ILE A 28 -9.089 1.304 -0.762 1.00 0.00 C ATOM 407 O ILE A 28 -8.819 0.109 -0.896 1.00 0.00 O ATOM 408 CB ILE A 28 -7.860 2.388 -2.708 1.00 0.00 C ATOM 409 CG1 ILE A 28 -9.147 2.713 -3.471 1.00 0.00 C ATOM 410 CG2 ILE A 28 -7.304 1.050 -3.160 1.00 0.00 C ATOM 411 CD1 ILE A 28 -9.663 4.116 -3.232 1.00 0.00 C ATOM 0 H ILE A 28 -6.133 1.746 -0.951 1.00 0.00 H new ATOM 0 HA ILE A 28 -8.539 3.365 -0.920 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.125 3.161 -2.932 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -8.969 2.578 -4.538 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -9.919 1.999 -3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -7.143 1.068 -4.238 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -6.357 0.860 -2.655 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -8.012 0.259 -2.912 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -10.577 4.270 -3.806 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -9.874 4.250 -2.171 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -8.910 4.839 -3.546 1.00 0.00 H new ATOM 423 N ASN A 29 -10.218 1.739 -0.229 1.00 0.00 N ATOM 424 CA ASN A 29 -11.274 0.843 0.255 1.00 0.00 C ATOM 425 C ASN A 29 -10.719 -0.211 1.215 1.00 0.00 C ATOM 426 O ASN A 29 -11.002 -1.402 1.078 1.00 0.00 O ATOM 427 CB ASN A 29 -12.002 0.160 -0.908 1.00 0.00 C ATOM 428 CG ASN A 29 -12.647 1.146 -1.862 1.00 0.00 C ATOM 429 OD1 ASN A 29 -13.737 1.654 -1.604 1.00 0.00 O ATOM 430 ND2 ASN A 29 -11.998 1.392 -2.987 1.00 0.00 N ATOM 0 H ASN A 29 -10.437 2.729 -0.116 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.990 1.460 0.798 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.295 -0.460 -1.458 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.767 -0.506 -0.510 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.400 2.024 -3.680 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.096 0.950 -3.162 1.00 0.00 H new ATOM 437 N LYS A 30 -9.905 0.247 2.167 1.00 0.00 N ATOM 438 CA LYS A 30 -9.350 -0.609 3.218 1.00 0.00 C ATOM 439 C LYS A 30 -8.404 -1.671 2.638 1.00 0.00 C ATOM 440 O LYS A 30 -8.222 -2.745 3.221 1.00 0.00 O ATOM 441 CB LYS A 30 -10.476 -1.284 4.009 1.00 0.00 C ATOM 442 CG LYS A 30 -10.064 -1.751 5.398 1.00 0.00 C ATOM 443 CD LYS A 30 -10.610 -3.137 5.715 1.00 0.00 C ATOM 444 CE LYS A 30 -12.123 -3.197 5.607 1.00 0.00 C ATOM 445 NZ LYS A 30 -12.789 -2.389 6.659 1.00 0.00 N ATOM 0 H LYS A 30 -9.611 1.222 2.232 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.773 0.026 3.890 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.308 -0.586 4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.841 -2.141 3.442 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.976 -1.764 5.469 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.424 -1.040 6.142 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.170 -3.864 5.032 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.308 -3.423 6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.431 -2.838 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -12.451 -4.234 5.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.821 -2.485 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.490 -2.725 7.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.524 -1.389 6.549 1.00 0.00 H new ATOM 459 N THR A 31 -7.816 -1.375 1.487 1.00 0.00 N ATOM 460 CA THR A 31 -6.815 -2.249 0.885 1.00 0.00 C ATOM 461 C THR A 31 -5.694 -1.425 0.261 1.00 0.00 C ATOM 462 O THR A 31 -5.947 -0.463 -0.465 1.00 0.00 O ATOM 463 CB THR A 31 -7.421 -3.184 -0.186 1.00 0.00 C ATOM 464 OG1 THR A 31 -8.329 -2.459 -1.025 1.00 0.00 O ATOM 465 CG2 THR A 31 -8.140 -4.364 0.449 1.00 0.00 C ATOM 0 H THR A 31 -8.015 -0.532 0.948 1.00 0.00 H new ATOM 0 HA THR A 31 -6.416 -2.870 1.687 1.00 0.00 H new ATOM 0 HB THR A 31 -6.599 -3.569 -0.790 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.126 -1.501 -0.976 1.00 0.00 H new ATOM 0 HG21 THR A 31 -8.554 -5.001 -0.332 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.435 -4.939 1.050 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.947 -3.999 1.085 1.00 0.00 H new ATOM 473 N CYS A 32 -4.462 -1.799 0.563 1.00 0.00 N ATOM 474 CA CYS A 32 -3.298 -1.074 0.080 1.00 0.00 C ATOM 475 C CYS A 32 -3.048 -1.321 -1.402 1.00 0.00 C ATOM 476 O CYS A 32 -2.876 -2.459 -1.840 1.00 0.00 O ATOM 477 CB CYS A 32 -2.066 -1.466 0.886 1.00 0.00 C ATOM 478 SG CYS A 32 -2.221 -1.111 2.663 1.00 0.00 S ATOM 0 H CYS A 32 -4.241 -2.607 1.145 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.497 -0.010 0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.877 -2.531 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.199 -0.936 0.492 1.00 0.00 H new ATOM 483 N LYS A 33 -3.034 -0.237 -2.159 1.00 0.00 N ATOM 484 CA LYS A 33 -2.697 -0.276 -3.572 1.00 0.00 C ATOM 485 C LYS A 33 -1.239 0.145 -3.733 1.00 0.00 C ATOM 486 O LYS A 33 -0.933 1.335 -3.792 1.00 0.00 O ATOM 487 CB LYS A 33 -3.615 0.672 -4.361 1.00 0.00 C ATOM 488 CG LYS A 33 -4.078 0.129 -5.709 1.00 0.00 C ATOM 489 CD LYS A 33 -2.923 -0.064 -6.678 1.00 0.00 C ATOM 490 CE LYS A 33 -3.406 -0.613 -8.011 1.00 0.00 C ATOM 491 NZ LYS A 33 -2.286 -0.819 -8.967 1.00 0.00 N ATOM 0 H LYS A 33 -3.256 0.696 -1.811 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.836 -1.285 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.492 0.897 -3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.090 1.613 -4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.588 -0.823 -5.560 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.805 0.815 -6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.416 0.888 -6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.192 -0.747 -6.245 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.922 -1.559 -7.848 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.131 0.075 -8.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.659 -1.194 -9.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.809 0.088 -9.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.606 -1.495 -8.565 1.00 0.00 H new ATOM 505 N CYS A 34 -0.343 -0.831 -3.761 1.00 0.00 N ATOM 506 CA CYS A 34 1.087 -0.552 -3.832 1.00 0.00 C ATOM 507 C CYS A 34 1.515 -0.277 -5.270 1.00 0.00 C ATOM 508 O CYS A 34 1.662 -1.202 -6.072 1.00 0.00 O ATOM 509 CB CYS A 34 1.885 -1.729 -3.270 1.00 0.00 C ATOM 510 SG CYS A 34 1.177 -2.460 -1.757 1.00 0.00 S ATOM 0 H CYS A 34 -0.579 -1.823 -3.736 1.00 0.00 H new ATOM 0 HA CYS A 34 1.289 0.336 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.956 -2.503 -4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.901 -1.396 -3.058 1.00 0.00 H new ATOM 515 N TYR A 35 1.713 0.993 -5.594 1.00 0.00 N ATOM 516 CA TYR A 35 2.083 1.388 -6.949 1.00 0.00 C ATOM 517 C TYR A 35 3.553 1.089 -7.222 1.00 0.00 C ATOM 518 O TYR A 35 3.935 0.777 -8.352 1.00 0.00 O ATOM 519 CB TYR A 35 1.784 2.872 -7.177 1.00 0.00 C ATOM 520 CG TYR A 35 0.308 3.195 -7.143 1.00 0.00 C ATOM 521 CD1 TYR A 35 -0.333 3.489 -5.946 1.00 0.00 C ATOM 522 CD2 TYR A 35 -0.445 3.197 -8.308 1.00 0.00 C ATOM 523 CE1 TYR A 35 -1.684 3.775 -5.914 1.00 0.00 C ATOM 524 CE2 TYR A 35 -1.796 3.483 -8.284 1.00 0.00 C ATOM 525 CZ TYR A 35 -2.410 3.771 -7.085 1.00 0.00 C ATOM 526 OH TYR A 35 -3.754 4.049 -7.058 1.00 0.00 O ATOM 0 H TYR A 35 1.624 1.769 -4.938 1.00 0.00 H new ATOM 0 HA TYR A 35 1.484 0.804 -7.647 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.295 3.460 -6.415 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.193 3.174 -8.141 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.234 3.494 -5.027 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.033 2.971 -9.250 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.169 4.001 -4.976 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -2.368 3.481 -9.200 1.00 0.00 H new ATOM 0 HH TYR A 35 -4.115 4.006 -7.968 1.00 0.00 H new ATOM 536 N GLY A 36 4.369 1.170 -6.181 1.00 0.00 N ATOM 537 CA GLY A 36 5.772 0.840 -6.313 1.00 0.00 C ATOM 538 C GLY A 36 6.597 2.007 -6.806 1.00 0.00 C ATOM 539 O GLY A 36 6.215 3.162 -6.634 1.00 0.00 O ATOM 0 H GLY A 36 4.083 1.459 -5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.156 0.509 -5.348 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.882 0.004 -7.004 1.00 0.00 H new ATOM 543 N CYS A 37 7.729 1.708 -7.422 1.00 0.00 N ATOM 544 CA CYS A 37 8.627 2.741 -7.915 1.00 0.00 C ATOM 545 C CYS A 37 8.277 3.123 -9.343 1.00 0.00 C ATOM 546 O CYS A 37 8.895 2.654 -10.297 1.00 0.00 O ATOM 547 CB CYS A 37 10.076 2.269 -7.840 1.00 0.00 C ATOM 548 SG CYS A 37 10.653 1.905 -6.150 1.00 0.00 S ATOM 0 H CYS A 37 8.049 0.755 -7.593 1.00 0.00 H new ATOM 0 HA CYS A 37 8.510 3.621 -7.282 1.00 0.00 H new ATOM 0 HB2 CYS A 37 10.187 1.373 -8.451 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.719 3.034 -8.275 1.00 0.00 H new ATOM 553 N SER A 38 7.274 3.964 -9.482 1.00 0.00 N ATOM 554 CA SER A 38 6.849 4.428 -10.786 1.00 0.00 C ATOM 555 C SER A 38 7.000 5.943 -10.880 1.00 0.00 C ATOM 556 O SER A 38 7.894 6.408 -11.618 1.00 0.00 O ATOM 557 CB SER A 38 5.407 3.994 -11.035 1.00 0.00 C ATOM 558 OG SER A 38 4.559 4.406 -9.974 1.00 0.00 O ATOM 559 OXT SER A 38 6.252 6.661 -10.182 1.00 0.00 O ATOM 0 H SER A 38 6.735 4.342 -8.703 1.00 0.00 H new ATOM 0 HA SER A 38 7.479 3.985 -11.557 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.053 4.420 -11.974 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.363 2.910 -11.140 1.00 0.00 H new ATOM 0 HG SER A 38 4.825 5.299 -9.670 1.00 0.00 H new TER 565 SER A 38