USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 271 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+ 160:sc= 0.67 (180deg=0.449) USER MOD Single : A 6 ASN : amide:sc= -1.62! X(o=-1.6!,f=-1.5) USER MOD Single : A 7 ASN : amide:sc= -0.27 X(o=-0.27,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 1.03 USER MOD Single : A 9 GLN : amide:sc=-0.00985 X(o=-0.0098,f=-0.0098) USER MOD Single : A 11 HIS : no HE2:sc= -1.25 K(o=-1.3,f=-2) USER MOD Single : A 13 HIS : no HD1:sc= -3.48! C(o=-3.5!,f=-4.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -7:sc= 0.869 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HE2:sc= -0.207 K(o=-0.21,f=-1.2) USER MOD Single : A 34 THR OG1 : rot 112:sc= 0.229 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.15 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.857 4.279 2.291 1.00 0.00 N ATOM 2 CA GLY A 1 -6.822 5.335 2.491 1.00 0.00 C ATOM 3 C GLY A 1 -5.611 5.070 1.588 1.00 0.00 C ATOM 4 O GLY A 1 -5.535 4.055 0.917 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.497 4.260 3.111 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.403 4.487 1.431 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.394 3.353 2.192 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.244 6.315 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.509 5.354 3.535 1.00 0.00 H new ATOM 10 N PHE A 2 -4.665 5.982 1.574 1.00 0.00 N ATOM 11 CA PHE A 2 -3.435 5.816 0.727 1.00 0.00 C ATOM 12 C PHE A 2 -3.822 5.709 -0.761 1.00 0.00 C ATOM 13 O PHE A 2 -3.123 5.096 -1.548 1.00 0.00 O ATOM 14 CB PHE A 2 -2.672 4.552 1.157 1.00 0.00 C ATOM 15 CG PHE A 2 -2.520 4.527 2.663 1.00 0.00 C ATOM 16 CD1 PHE A 2 -1.752 5.504 3.308 1.00 0.00 C ATOM 17 CD2 PHE A 2 -3.151 3.525 3.410 1.00 0.00 C ATOM 18 CE1 PHE A 2 -1.614 5.478 4.701 1.00 0.00 C ATOM 19 CE2 PHE A 2 -3.012 3.500 4.803 1.00 0.00 C ATOM 20 CZ PHE A 2 -2.244 4.476 5.448 1.00 0.00 C ATOM 0 H PHE A 2 -4.692 6.844 2.119 1.00 0.00 H new ATOM 0 HA PHE A 2 -2.795 6.688 0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -3.206 3.663 0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -1.690 4.531 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -1.266 6.277 2.731 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -3.744 2.772 2.912 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -1.021 6.231 5.199 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -3.498 2.727 5.380 1.00 0.00 H new ATOM 0 HZ PHE A 2 -2.137 4.456 6.523 1.00 0.00 H new ATOM 30 N GLY A 3 -4.926 6.310 -1.149 1.00 0.00 N ATOM 31 CA GLY A 3 -5.364 6.256 -2.577 1.00 0.00 C ATOM 32 C GLY A 3 -5.805 4.834 -2.942 1.00 0.00 C ATOM 33 O GLY A 3 -5.378 4.284 -3.939 1.00 0.00 O ATOM 0 H GLY A 3 -5.543 6.837 -0.531 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.187 6.953 -2.739 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.548 6.570 -3.228 1.00 0.00 H new ATOM 37 N CYS A 4 -6.661 4.240 -2.144 1.00 0.00 N ATOM 38 CA CYS A 4 -7.141 2.854 -2.439 1.00 0.00 C ATOM 39 C CYS A 4 -8.555 2.914 -3.041 1.00 0.00 C ATOM 40 O CYS A 4 -9.245 3.903 -2.885 1.00 0.00 O ATOM 41 CB CYS A 4 -7.170 2.042 -1.142 1.00 0.00 C ATOM 42 SG CYS A 4 -5.533 1.329 -0.847 1.00 0.00 S ATOM 0 H CYS A 4 -7.049 4.658 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.467 2.379 -3.152 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.458 2.680 -0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.917 1.251 -1.211 1.00 0.00 H new ATOM 47 N PRO A 5 -8.948 1.848 -3.713 1.00 0.00 N ATOM 48 CA PRO A 5 -8.112 0.640 -3.907 1.00 0.00 C ATOM 49 C PRO A 5 -7.125 0.800 -5.085 1.00 0.00 C ATOM 50 O PRO A 5 -6.575 -0.176 -5.564 1.00 0.00 O ATOM 51 CB PRO A 5 -9.144 -0.447 -4.229 1.00 0.00 C ATOM 52 CG PRO A 5 -10.398 0.282 -4.772 1.00 0.00 C ATOM 53 CD PRO A 5 -10.289 1.751 -4.326 1.00 0.00 C ATOM 0 HA PRO A 5 -7.493 0.423 -3.037 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.752 -1.147 -4.967 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.388 -1.026 -3.338 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.446 0.211 -5.859 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.308 -0.173 -4.382 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.390 2.432 -5.171 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -11.072 2.009 -3.613 1.00 0.00 H new ATOM 61 N ASN A 6 -6.901 2.010 -5.559 1.00 0.00 N ATOM 62 CA ASN A 6 -5.959 2.217 -6.705 1.00 0.00 C ATOM 63 C ASN A 6 -4.547 1.751 -6.321 1.00 0.00 C ATOM 64 O ASN A 6 -3.978 2.196 -5.339 1.00 0.00 O ATOM 65 CB ASN A 6 -5.925 3.705 -7.079 1.00 0.00 C ATOM 66 CG ASN A 6 -5.500 3.865 -8.544 1.00 0.00 C ATOM 67 OD1 ASN A 6 -5.944 3.130 -9.405 1.00 0.00 O ATOM 68 ND2 ASN A 6 -4.656 4.807 -8.868 1.00 0.00 N ATOM 0 H ASN A 6 -7.333 2.861 -5.198 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.305 1.633 -7.558 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.908 4.150 -6.926 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.230 4.237 -6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.371 4.924 -9.840 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.281 5.426 -8.149 1.00 0.00 H new ATOM 75 N ASN A 7 -3.983 0.852 -7.096 1.00 0.00 N ATOM 76 CA ASN A 7 -2.608 0.337 -6.797 1.00 0.00 C ATOM 77 C ASN A 7 -1.553 1.415 -7.077 1.00 0.00 C ATOM 78 O ASN A 7 -0.479 1.388 -6.508 1.00 0.00 O ATOM 79 CB ASN A 7 -2.318 -0.892 -7.664 1.00 0.00 C ATOM 80 CG ASN A 7 -2.693 -2.159 -6.894 1.00 0.00 C ATOM 81 OD1 ASN A 7 -3.769 -2.695 -7.070 1.00 0.00 O ATOM 82 ND2 ASN A 7 -1.847 -2.665 -6.038 1.00 0.00 N ATOM 0 H ASN A 7 -4.419 0.452 -7.927 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.563 0.066 -5.742 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.885 -0.837 -8.593 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -1.263 -0.918 -7.936 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -2.090 -3.509 -5.519 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -0.943 -2.217 -5.889 1.00 0.00 H new ATOM 89 N TYR A 8 -1.841 2.360 -7.946 1.00 0.00 N ATOM 90 CA TYR A 8 -0.842 3.432 -8.248 1.00 0.00 C ATOM 91 C TYR A 8 -0.597 4.264 -6.984 1.00 0.00 C ATOM 92 O TYR A 8 0.534 4.473 -6.585 1.00 0.00 O ATOM 93 CB TYR A 8 -1.373 4.331 -9.373 1.00 0.00 C ATOM 94 CG TYR A 8 -0.419 5.481 -9.603 1.00 0.00 C ATOM 95 CD1 TYR A 8 0.722 5.299 -10.393 1.00 0.00 C ATOM 96 CD2 TYR A 8 -0.676 6.729 -9.021 1.00 0.00 C ATOM 97 CE1 TYR A 8 1.604 6.364 -10.602 1.00 0.00 C ATOM 98 CE2 TYR A 8 0.206 7.793 -9.231 1.00 0.00 C ATOM 99 CZ TYR A 8 1.346 7.611 -10.021 1.00 0.00 C ATOM 100 OH TYR A 8 2.216 8.661 -10.226 1.00 0.00 O ATOM 0 H TYR A 8 -2.722 2.432 -8.455 1.00 0.00 H new ATOM 0 HA TYR A 8 0.096 2.980 -8.570 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.488 3.753 -10.290 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.360 4.712 -9.111 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.921 4.337 -10.841 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -1.556 6.869 -8.410 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.484 6.224 -11.212 1.00 0.00 H new ATOM 0 HE2 TYR A 8 0.007 8.756 -8.783 1.00 0.00 H new ATOM 0 HH TYR A 8 1.888 9.454 -9.753 1.00 0.00 H new ATOM 110 N GLN A 9 -1.649 4.724 -6.350 1.00 0.00 N ATOM 111 CA GLN A 9 -1.484 5.526 -5.103 1.00 0.00 C ATOM 112 C GLN A 9 -1.098 4.587 -3.958 1.00 0.00 C ATOM 113 O GLN A 9 -0.288 4.925 -3.113 1.00 0.00 O ATOM 114 CB GLN A 9 -2.796 6.236 -4.768 1.00 0.00 C ATOM 115 CG GLN A 9 -3.111 7.270 -5.853 1.00 0.00 C ATOM 116 CD GLN A 9 -3.847 8.458 -5.231 1.00 0.00 C ATOM 117 OE1 GLN A 9 -3.234 9.322 -4.634 1.00 0.00 O ATOM 118 NE2 GLN A 9 -5.144 8.541 -5.342 1.00 0.00 N ATOM 0 H GLN A 9 -2.614 4.577 -6.645 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.704 6.274 -5.246 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.606 5.510 -4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.719 6.725 -3.797 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.189 7.608 -6.326 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -3.723 6.818 -6.634 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.660 7.818 -5.842 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -5.642 9.329 -4.929 1.00 0.00 H new ATOM 127 N CYS A 10 -1.663 3.399 -3.936 1.00 0.00 N ATOM 128 CA CYS A 10 -1.325 2.418 -2.863 1.00 0.00 C ATOM 129 C CYS A 10 0.158 2.054 -2.961 1.00 0.00 C ATOM 130 O CYS A 10 0.856 1.989 -1.964 1.00 0.00 O ATOM 131 CB CYS A 10 -2.169 1.154 -3.037 1.00 0.00 C ATOM 132 SG CYS A 10 -2.091 0.164 -1.524 1.00 0.00 S ATOM 0 H CYS A 10 -2.345 3.071 -4.620 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.533 2.860 -1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.203 1.421 -3.257 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.803 0.573 -3.884 1.00 0.00 H new ATOM 137 N HIS A 11 0.645 1.826 -4.163 1.00 0.00 N ATOM 138 CA HIS A 11 2.084 1.477 -4.348 1.00 0.00 C ATOM 139 C HIS A 11 2.950 2.658 -3.896 1.00 0.00 C ATOM 140 O HIS A 11 3.998 2.472 -3.307 1.00 0.00 O ATOM 141 CB HIS A 11 2.354 1.168 -5.826 1.00 0.00 C ATOM 142 CG HIS A 11 3.790 0.749 -6.005 1.00 0.00 C ATOM 143 ND1 HIS A 11 4.350 -0.296 -5.288 1.00 0.00 N ATOM 144 CD2 HIS A 11 4.790 1.229 -6.813 1.00 0.00 C ATOM 145 CE1 HIS A 11 5.634 -0.409 -5.674 1.00 0.00 C ATOM 146 NE2 HIS A 11 5.954 0.497 -6.602 1.00 0.00 N ATOM 0 H HIS A 11 0.100 1.868 -5.024 1.00 0.00 H new ATOM 0 HA HIS A 11 2.328 0.598 -3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.689 0.375 -6.169 1.00 0.00 H new ATOM 0 HB3 HIS A 11 2.143 2.047 -6.435 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.876 -0.874 -4.594 1.00 0.00 H new ATOM 0 HD2 HIS A 11 4.689 2.050 -7.507 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.322 -1.143 -5.281 1.00 0.00 H new ATOM 154 N ARG A 12 2.509 3.870 -4.159 1.00 0.00 N ATOM 155 CA ARG A 12 3.288 5.075 -3.735 1.00 0.00 C ATOM 156 C ARG A 12 3.446 5.063 -2.208 1.00 0.00 C ATOM 157 O ARG A 12 4.514 5.325 -1.688 1.00 0.00 O ATOM 158 CB ARG A 12 2.539 6.345 -4.161 1.00 0.00 C ATOM 159 CG ARG A 12 3.501 7.298 -4.875 1.00 0.00 C ATOM 160 CD ARG A 12 2.941 7.656 -6.255 1.00 0.00 C ATOM 161 NE ARG A 12 4.011 7.502 -7.280 1.00 0.00 N ATOM 162 CZ ARG A 12 4.723 8.535 -7.646 1.00 0.00 C ATOM 163 NH1 ARG A 12 5.785 8.873 -6.960 1.00 0.00 N ATOM 164 NH2 ARG A 12 4.372 9.229 -8.697 1.00 0.00 N ATOM 0 H ARG A 12 1.639 4.073 -4.651 1.00 0.00 H new ATOM 0 HA ARG A 12 4.271 5.059 -4.206 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.712 6.086 -4.822 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.108 6.835 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.640 8.202 -4.282 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.481 6.831 -4.979 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.097 7.010 -6.495 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.569 8.680 -6.254 1.00 0.00 H new ATOM 0 HE ARG A 12 4.188 6.588 -7.697 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.057 8.330 -6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.341 9.679 -7.245 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.544 8.964 -9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.927 10.036 -8.984 1.00 0.00 H new ATOM 178 N HIS A 13 2.385 4.751 -1.495 1.00 0.00 N ATOM 179 CA HIS A 13 2.453 4.708 -0.001 1.00 0.00 C ATOM 180 C HIS A 13 3.432 3.610 0.437 1.00 0.00 C ATOM 181 O HIS A 13 4.285 3.831 1.275 1.00 0.00 O ATOM 182 CB HIS A 13 1.055 4.417 0.564 1.00 0.00 C ATOM 183 CG HIS A 13 1.132 4.259 2.059 1.00 0.00 C ATOM 184 ND1 HIS A 13 1.619 5.261 2.885 1.00 0.00 N ATOM 185 CD2 HIS A 13 0.791 3.221 2.889 1.00 0.00 C ATOM 186 CE1 HIS A 13 1.559 4.807 4.150 1.00 0.00 C ATOM 187 NE2 HIS A 13 1.061 3.569 4.209 1.00 0.00 N ATOM 0 H HIS A 13 1.472 4.524 -1.889 1.00 0.00 H new ATOM 0 HA HIS A 13 2.802 5.669 0.378 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.374 5.229 0.310 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.652 3.510 0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 13 0.376 2.277 2.567 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.875 5.374 5.013 1.00 0.00 H new ATOM 0 HE2 HIS A 13 0.911 3.001 5.043 1.00 0.00 H new ATOM 195 N CYS A 14 3.318 2.431 -0.130 1.00 0.00 N ATOM 196 CA CYS A 14 4.246 1.319 0.245 1.00 0.00 C ATOM 197 C CYS A 14 5.679 1.684 -0.169 1.00 0.00 C ATOM 198 O CYS A 14 6.633 1.319 0.495 1.00 0.00 O ATOM 199 CB CYS A 14 3.821 0.033 -0.468 1.00 0.00 C ATOM 200 SG CYS A 14 2.284 -0.581 0.266 1.00 0.00 S ATOM 0 H CYS A 14 2.622 2.192 -0.836 1.00 0.00 H new ATOM 0 HA CYS A 14 4.207 1.165 1.323 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.678 0.224 -1.532 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.604 -0.720 -0.382 1.00 0.00 H new ATOM 205 N LYS A 15 5.831 2.403 -1.263 1.00 0.00 N ATOM 206 CA LYS A 15 7.192 2.805 -1.734 1.00 0.00 C ATOM 207 C LYS A 15 7.870 3.682 -0.673 1.00 0.00 C ATOM 208 O LYS A 15 9.034 3.500 -0.370 1.00 0.00 O ATOM 209 CB LYS A 15 7.075 3.587 -3.048 1.00 0.00 C ATOM 210 CG LYS A 15 7.119 2.614 -4.231 1.00 0.00 C ATOM 211 CD LYS A 15 7.891 3.248 -5.393 1.00 0.00 C ATOM 212 CE LYS A 15 8.847 2.218 -6.002 1.00 0.00 C ATOM 213 NZ LYS A 15 10.152 2.254 -5.278 1.00 0.00 N ATOM 0 H LYS A 15 5.062 2.728 -1.850 1.00 0.00 H new ATOM 0 HA LYS A 15 7.792 1.910 -1.899 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.144 4.153 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.888 4.309 -3.127 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.597 1.682 -3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.106 2.365 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.195 3.606 -6.152 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.451 4.114 -5.040 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.412 1.221 -5.938 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.001 2.431 -7.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.799 1.554 -5.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.569 3.203 -5.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.998 2.030 -4.274 1.00 0.00 H new ATOM 227 N SER A 16 7.150 4.626 -0.103 1.00 0.00 N ATOM 228 CA SER A 16 7.755 5.508 0.943 1.00 0.00 C ATOM 229 C SER A 16 8.017 4.698 2.224 1.00 0.00 C ATOM 230 O SER A 16 8.908 5.018 2.990 1.00 0.00 O ATOM 231 CB SER A 16 6.813 6.681 1.251 1.00 0.00 C ATOM 232 OG SER A 16 5.537 6.188 1.643 1.00 0.00 O ATOM 0 H SER A 16 6.172 4.820 -0.319 1.00 0.00 H new ATOM 0 HA SER A 16 8.701 5.901 0.570 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.234 7.298 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.712 7.318 0.372 1.00 0.00 H new ATOM 0 HG SER A 16 5.512 5.215 1.525 1.00 0.00 H new ATOM 238 N ILE A 17 7.253 3.650 2.459 1.00 0.00 N ATOM 239 CA ILE A 17 7.462 2.814 3.685 1.00 0.00 C ATOM 240 C ILE A 17 8.731 1.960 3.509 1.00 0.00 C ATOM 241 O ILE A 17 8.888 1.286 2.507 1.00 0.00 O ATOM 242 CB ILE A 17 6.248 1.900 3.902 1.00 0.00 C ATOM 243 CG1 ILE A 17 5.021 2.754 4.241 1.00 0.00 C ATOM 244 CG2 ILE A 17 6.527 0.933 5.058 1.00 0.00 C ATOM 245 CD1 ILE A 17 3.753 1.903 4.128 1.00 0.00 C ATOM 0 H ILE A 17 6.494 3.340 1.852 1.00 0.00 H new ATOM 0 HA ILE A 17 7.578 3.463 4.553 1.00 0.00 H new ATOM 0 HB ILE A 17 6.060 1.331 2.992 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.113 3.155 5.250 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.960 3.606 3.564 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.662 0.286 5.208 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.399 0.324 4.820 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.718 1.500 5.969 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.883 2.513 4.370 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.659 1.524 3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.814 1.066 4.823 1.00 0.00 H new ATOM 257 N PRO A 18 9.601 2.018 4.496 1.00 0.00 N ATOM 258 CA PRO A 18 10.874 1.269 4.488 1.00 0.00 C ATOM 259 C PRO A 18 10.652 -0.203 4.871 1.00 0.00 C ATOM 260 O PRO A 18 9.901 -0.513 5.782 1.00 0.00 O ATOM 261 CB PRO A 18 11.718 1.985 5.546 1.00 0.00 C ATOM 262 CG PRO A 18 10.721 2.709 6.484 1.00 0.00 C ATOM 263 CD PRO A 18 9.397 2.838 5.709 1.00 0.00 C ATOM 0 HA PRO A 18 11.347 1.251 3.506 1.00 0.00 H new ATOM 0 HB2 PRO A 18 12.328 1.274 6.103 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.401 2.696 5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.577 2.144 7.405 1.00 0.00 H new ATOM 0 HG3 PRO A 18 11.100 3.691 6.768 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.555 2.474 6.298 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.184 3.877 5.456 1.00 0.00 H new ATOM 271 N GLY A 19 11.304 -1.108 4.179 1.00 0.00 N ATOM 272 CA GLY A 19 11.149 -2.563 4.488 1.00 0.00 C ATOM 273 C GLY A 19 10.192 -3.219 3.484 1.00 0.00 C ATOM 274 O GLY A 19 10.237 -4.419 3.277 1.00 0.00 O ATOM 0 H GLY A 19 11.940 -0.898 3.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.121 -3.056 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.767 -2.688 5.501 1.00 0.00 H new ATOM 278 N ARG A 20 9.330 -2.447 2.862 1.00 0.00 N ATOM 279 CA ARG A 20 8.369 -3.027 1.872 1.00 0.00 C ATOM 280 C ARG A 20 8.729 -2.545 0.461 1.00 0.00 C ATOM 281 O ARG A 20 9.194 -1.434 0.275 1.00 0.00 O ATOM 282 CB ARG A 20 6.930 -2.592 2.204 1.00 0.00 C ATOM 283 CG ARG A 20 6.775 -2.310 3.705 1.00 0.00 C ATOM 284 CD ARG A 20 6.790 -3.627 4.491 1.00 0.00 C ATOM 285 NE ARG A 20 5.389 -4.050 4.810 1.00 0.00 N ATOM 286 CZ ARG A 20 4.566 -3.243 5.443 1.00 0.00 C ATOM 287 NH1 ARG A 20 5.030 -2.301 6.229 1.00 0.00 N ATOM 288 NH2 ARG A 20 3.275 -3.391 5.293 1.00 0.00 N ATOM 0 H ARG A 20 9.252 -1.439 2.999 1.00 0.00 H new ATOM 0 HA ARG A 20 8.433 -4.114 1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.675 -1.699 1.634 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.231 -3.372 1.903 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.583 -1.664 4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.842 -1.778 3.889 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.289 -4.402 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.360 -3.504 5.412 1.00 0.00 H new ATOM 0 HE ARG A 20 5.069 -4.978 4.532 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.036 -2.190 6.353 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.384 -1.679 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.913 -4.128 4.688 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.630 -2.769 5.781 1.00 0.00 H new ATOM 302 N CYS A 21 8.510 -3.373 -0.534 1.00 0.00 N ATOM 303 CA CYS A 21 8.830 -2.973 -1.940 1.00 0.00 C ATOM 304 C CYS A 21 7.546 -2.524 -2.647 1.00 0.00 C ATOM 305 O CYS A 21 7.463 -1.418 -3.154 1.00 0.00 O ATOM 306 CB CYS A 21 9.440 -4.163 -2.691 1.00 0.00 C ATOM 307 SG CYS A 21 11.093 -3.717 -3.277 1.00 0.00 S ATOM 0 H CYS A 21 8.122 -4.311 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 21 9.546 -2.151 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.496 -5.032 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.806 -4.440 -3.533 1.00 0.00 H new ATOM 312 N GLY A 22 6.547 -3.373 -2.676 1.00 0.00 N ATOM 313 CA GLY A 22 5.257 -3.012 -3.339 1.00 0.00 C ATOM 314 C GLY A 22 4.099 -3.233 -2.361 1.00 0.00 C ATOM 315 O GLY A 22 4.300 -3.646 -1.231 1.00 0.00 O ATOM 0 H GLY A 22 6.572 -4.306 -2.266 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.281 -1.971 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.113 -3.619 -4.233 1.00 0.00 H new ATOM 319 N GLY A 23 2.886 -2.964 -2.782 1.00 0.00 N ATOM 320 CA GLY A 23 1.722 -3.162 -1.867 1.00 0.00 C ATOM 321 C GLY A 23 0.404 -3.174 -2.647 1.00 0.00 C ATOM 322 O GLY A 23 0.342 -2.798 -3.805 1.00 0.00 O ATOM 0 H GLY A 23 2.655 -2.618 -3.713 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.836 -4.101 -1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.701 -2.366 -1.123 1.00 0.00 H new ATOM 326 N TYR A 24 -0.649 -3.608 -1.999 1.00 0.00 N ATOM 327 CA TYR A 24 -1.990 -3.665 -2.655 1.00 0.00 C ATOM 328 C TYR A 24 -3.073 -3.258 -1.648 1.00 0.00 C ATOM 329 O TYR A 24 -2.885 -3.351 -0.445 1.00 0.00 O ATOM 330 CB TYR A 24 -2.258 -5.093 -3.153 1.00 0.00 C ATOM 331 CG TYR A 24 -2.293 -6.051 -1.982 1.00 0.00 C ATOM 332 CD1 TYR A 24 -1.099 -6.570 -1.463 1.00 0.00 C ATOM 333 CD2 TYR A 24 -3.519 -6.417 -1.414 1.00 0.00 C ATOM 334 CE1 TYR A 24 -1.133 -7.453 -0.379 1.00 0.00 C ATOM 335 CE2 TYR A 24 -3.552 -7.302 -0.330 1.00 0.00 C ATOM 336 CZ TYR A 24 -2.359 -7.820 0.188 1.00 0.00 C ATOM 337 OH TYR A 24 -2.392 -8.691 1.256 1.00 0.00 O ATOM 0 H TYR A 24 -0.635 -3.929 -1.031 1.00 0.00 H new ATOM 0 HA TYR A 24 -2.009 -2.978 -3.501 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.206 -5.128 -3.690 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.481 -5.394 -3.856 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.153 -6.288 -1.900 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -4.440 -6.016 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.213 -7.852 0.021 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.498 -7.585 0.107 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.322 -8.839 1.529 1.00 0.00 H new ATOM 347 N CYS A 25 -4.207 -2.813 -2.130 1.00 0.00 N ATOM 348 CA CYS A 25 -5.309 -2.401 -1.210 1.00 0.00 C ATOM 349 C CYS A 25 -6.107 -3.638 -0.786 1.00 0.00 C ATOM 350 O CYS A 25 -6.795 -4.247 -1.586 1.00 0.00 O ATOM 351 CB CYS A 25 -6.227 -1.407 -1.926 1.00 0.00 C ATOM 352 SG CYS A 25 -5.270 0.056 -2.391 1.00 0.00 S ATOM 0 H CYS A 25 -4.416 -2.718 -3.124 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.889 -1.925 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.662 -1.869 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.054 -1.124 -1.275 1.00 0.00 H new ATOM 357 N GLY A 26 -6.010 -4.013 0.467 1.00 0.00 N ATOM 358 CA GLY A 26 -6.752 -5.215 0.959 1.00 0.00 C ATOM 359 C GLY A 26 -6.680 -5.279 2.487 1.00 0.00 C ATOM 360 O GLY A 26 -5.649 -5.014 3.079 1.00 0.00 O ATOM 0 H GLY A 26 -5.447 -3.536 1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.792 -5.169 0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.324 -6.120 0.527 1.00 0.00 H new ATOM 364 N GLY A 27 -7.772 -5.628 3.127 1.00 0.00 N ATOM 365 CA GLY A 27 -7.786 -5.714 4.618 1.00 0.00 C ATOM 366 C GLY A 27 -8.986 -4.940 5.163 1.00 0.00 C ATOM 367 O GLY A 27 -9.995 -5.520 5.525 1.00 0.00 O ATOM 0 H GLY A 27 -8.657 -5.858 2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -7.839 -6.756 4.932 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.861 -5.305 5.025 1.00 0.00 H new ATOM 371 N TRP A 28 -8.882 -3.635 5.221 1.00 0.00 N ATOM 372 CA TRP A 28 -10.009 -2.803 5.741 1.00 0.00 C ATOM 373 C TRP A 28 -10.866 -2.315 4.567 1.00 0.00 C ATOM 374 O TRP A 28 -10.613 -1.271 3.991 1.00 0.00 O ATOM 375 CB TRP A 28 -9.445 -1.602 6.512 1.00 0.00 C ATOM 376 CG TRP A 28 -10.555 -0.873 7.205 1.00 0.00 C ATOM 377 CD1 TRP A 28 -11.115 -1.245 8.379 1.00 0.00 C ATOM 378 CD2 TRP A 28 -11.246 0.344 6.792 1.00 0.00 C ATOM 379 NE1 TRP A 28 -12.098 -0.332 8.715 1.00 0.00 N ATOM 380 CE2 TRP A 28 -12.217 0.664 7.769 1.00 0.00 C ATOM 381 CE3 TRP A 28 -11.123 1.192 5.677 1.00 0.00 C ATOM 382 CZ2 TRP A 28 -13.037 1.787 7.645 1.00 0.00 C ATOM 383 CZ3 TRP A 28 -11.947 2.323 5.549 1.00 0.00 C ATOM 384 CH2 TRP A 28 -12.902 2.618 6.532 1.00 0.00 C ATOM 0 H TRP A 28 -8.059 -3.108 4.928 1.00 0.00 H new ATOM 0 HA TRP A 28 -10.627 -3.400 6.412 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.709 -1.940 7.242 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -8.929 -0.929 5.827 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.839 -2.113 8.959 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -12.666 -0.389 9.560 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -10.391 0.973 4.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -13.771 2.011 8.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -11.844 2.968 4.689 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -13.533 3.488 6.428 1.00 0.00 H new ATOM 395 N HIS A 29 -11.883 -3.070 4.217 1.00 0.00 N ATOM 396 CA HIS A 29 -12.783 -2.674 3.086 1.00 0.00 C ATOM 397 C HIS A 29 -11.959 -2.461 1.808 1.00 0.00 C ATOM 398 O HIS A 29 -12.287 -1.630 0.978 1.00 0.00 O ATOM 399 CB HIS A 29 -13.518 -1.377 3.457 1.00 0.00 C ATOM 400 CG HIS A 29 -14.193 -1.544 4.792 1.00 0.00 C ATOM 401 ND1 HIS A 29 -14.365 -0.488 5.670 1.00 0.00 N ATOM 402 CD2 HIS A 29 -14.726 -2.643 5.419 1.00 0.00 C ATOM 403 CE1 HIS A 29 -14.975 -0.970 6.769 1.00 0.00 C ATOM 404 NE2 HIS A 29 -15.219 -2.278 6.667 1.00 0.00 N ATOM 0 H HIS A 29 -12.129 -3.950 4.671 1.00 0.00 H new ATOM 0 HA HIS A 29 -13.509 -3.466 2.905 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -12.814 -0.546 3.496 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -14.256 -1.134 2.693 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -14.081 0.479 5.513 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -14.758 -3.640 5.005 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -15.235 -0.371 7.629 1.00 0.00 H new ATOM 412 N ARG A 30 -10.884 -3.206 1.651 1.00 0.00 N ATOM 413 CA ARG A 30 -10.013 -3.058 0.442 1.00 0.00 C ATOM 414 C ARG A 30 -9.510 -1.604 0.343 1.00 0.00 C ATOM 415 O ARG A 30 -9.268 -1.092 -0.737 1.00 0.00 O ATOM 416 CB ARG A 30 -10.815 -3.431 -0.812 1.00 0.00 C ATOM 417 CG ARG A 30 -9.857 -3.669 -1.983 1.00 0.00 C ATOM 418 CD ARG A 30 -10.449 -4.712 -2.932 1.00 0.00 C ATOM 419 NE ARG A 30 -11.461 -4.065 -3.816 1.00 0.00 N ATOM 420 CZ ARG A 30 -12.732 -4.311 -3.646 1.00 0.00 C ATOM 421 NH1 ARG A 30 -13.251 -5.418 -4.114 1.00 0.00 N ATOM 422 NH2 ARG A 30 -13.484 -3.451 -3.009 1.00 0.00 N ATOM 0 H ARG A 30 -10.574 -3.914 2.316 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.153 -3.723 0.524 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.406 -4.327 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.516 -2.633 -1.059 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.682 -2.735 -2.517 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.891 -4.009 -1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.659 -5.161 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.911 -5.517 -2.361 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.160 -3.429 -4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.663 -6.087 -4.611 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.244 -5.612 -3.982 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.077 -2.589 -2.646 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.477 -3.642 -2.876 1.00 0.00 H new ATOM 436 N LEU A 31 -9.352 -0.940 1.466 1.00 0.00 N ATOM 437 CA LEU A 31 -8.869 0.473 1.454 1.00 0.00 C ATOM 438 C LEU A 31 -7.516 0.585 2.177 1.00 0.00 C ATOM 439 O LEU A 31 -6.849 1.602 2.090 1.00 0.00 O ATOM 440 CB LEU A 31 -9.898 1.369 2.153 1.00 0.00 C ATOM 441 CG LEU A 31 -11.111 1.575 1.240 1.00 0.00 C ATOM 442 CD1 LEU A 31 -12.148 2.440 1.959 1.00 0.00 C ATOM 443 CD2 LEU A 31 -10.674 2.275 -0.053 1.00 0.00 C ATOM 0 H LEU A 31 -9.539 -1.322 2.393 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.742 0.793 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.211 0.914 3.093 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.449 2.331 2.399 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.547 0.606 0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.012 2.587 1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.464 1.943 2.876 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -11.709 3.407 2.203 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.540 2.419 -0.699 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.235 3.243 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.936 1.660 -0.568 1.00 0.00 H new ATOM 455 N ARG A 32 -7.096 -0.445 2.882 1.00 0.00 N ATOM 456 CA ARG A 32 -5.784 -0.387 3.594 1.00 0.00 C ATOM 457 C ARG A 32 -4.675 -0.836 2.637 1.00 0.00 C ATOM 458 O ARG A 32 -4.843 -1.775 1.878 1.00 0.00 O ATOM 459 CB ARG A 32 -5.814 -1.312 4.817 1.00 0.00 C ATOM 460 CG ARG A 32 -4.593 -1.034 5.702 1.00 0.00 C ATOM 461 CD ARG A 32 -5.045 -0.772 7.141 1.00 0.00 C ATOM 462 NE ARG A 32 -4.095 0.173 7.795 1.00 0.00 N ATOM 463 CZ ARG A 32 -3.122 -0.284 8.538 1.00 0.00 C ATOM 464 NH1 ARG A 32 -3.320 -0.506 9.811 1.00 0.00 N ATOM 465 NH2 ARG A 32 -1.953 -0.522 8.003 1.00 0.00 N ATOM 0 H ARG A 32 -7.608 -1.320 2.992 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.594 0.634 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.731 -1.152 5.384 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -5.815 -2.354 4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.911 -1.884 5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.044 -0.173 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -6.052 -0.355 7.147 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.084 -1.708 7.698 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.205 1.178 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.234 -0.323 10.225 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.560 -0.863 10.391 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.803 -0.351 7.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.191 -0.879 8.580 1.00 0.00 H new ATOM 479 N CYS A 33 -3.547 -0.168 2.663 1.00 0.00 N ATOM 480 CA CYS A 33 -2.425 -0.544 1.751 1.00 0.00 C ATOM 481 C CYS A 33 -1.527 -1.586 2.427 1.00 0.00 C ATOM 482 O CYS A 33 -0.754 -1.272 3.317 1.00 0.00 O ATOM 483 CB CYS A 33 -1.602 0.703 1.409 1.00 0.00 C ATOM 484 SG CYS A 33 -2.320 1.514 -0.039 1.00 0.00 S ATOM 0 H CYS A 33 -3.356 0.623 3.278 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.836 -0.970 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.591 1.389 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.567 0.426 1.209 1.00 0.00 H new ATOM 489 N THR A 34 -1.623 -2.824 2.001 1.00 0.00 N ATOM 490 CA THR A 34 -0.780 -3.901 2.600 1.00 0.00 C ATOM 491 C THR A 34 0.503 -4.056 1.772 1.00 0.00 C ATOM 492 O THR A 34 0.472 -4.497 0.635 1.00 0.00 O ATOM 493 CB THR A 34 -1.563 -5.220 2.609 1.00 0.00 C ATOM 494 OG1 THR A 34 -2.713 -5.080 3.433 1.00 0.00 O ATOM 495 CG2 THR A 34 -0.677 -6.343 3.157 1.00 0.00 C ATOM 0 H THR A 34 -2.253 -3.133 1.261 1.00 0.00 H new ATOM 0 HA THR A 34 -0.518 -3.638 3.625 1.00 0.00 H new ATOM 0 HB THR A 34 -1.869 -5.466 1.592 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.520 -5.114 2.878 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.237 -7.278 3.162 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.205 -6.451 2.526 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.368 -6.100 4.174 1.00 0.00 H new ATOM 503 N CYS A 35 1.628 -3.684 2.337 1.00 0.00 N ATOM 504 CA CYS A 35 2.925 -3.791 1.597 1.00 0.00 C ATOM 505 C CYS A 35 3.649 -5.087 1.990 1.00 0.00 C ATOM 506 O CYS A 35 3.526 -5.566 3.104 1.00 0.00 O ATOM 507 CB CYS A 35 3.817 -2.591 1.935 1.00 0.00 C ATOM 508 SG CYS A 35 2.803 -1.106 2.146 1.00 0.00 S ATOM 0 H CYS A 35 1.703 -3.309 3.283 1.00 0.00 H new ATOM 0 HA CYS A 35 2.719 -3.802 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.379 -2.791 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.546 -2.434 1.140 1.00 0.00 H new ATOM 513 N TYR A 36 4.406 -5.651 1.078 1.00 0.00 N ATOM 514 CA TYR A 36 5.148 -6.917 1.380 1.00 0.00 C ATOM 515 C TYR A 36 6.663 -6.659 1.366 1.00 0.00 C ATOM 516 O TYR A 36 7.140 -5.711 0.765 1.00 0.00 O ATOM 517 CB TYR A 36 4.801 -8.001 0.343 1.00 0.00 C ATOM 518 CG TYR A 36 4.571 -7.383 -1.020 1.00 0.00 C ATOM 519 CD1 TYR A 36 5.659 -7.103 -1.858 1.00 0.00 C ATOM 520 CD2 TYR A 36 3.269 -7.091 -1.444 1.00 0.00 C ATOM 521 CE1 TYR A 36 5.442 -6.531 -3.117 1.00 0.00 C ATOM 522 CE2 TYR A 36 3.053 -6.520 -2.703 1.00 0.00 C ATOM 523 CZ TYR A 36 4.139 -6.239 -3.540 1.00 0.00 C ATOM 524 OH TYR A 36 3.928 -5.675 -4.784 1.00 0.00 O ATOM 0 H TYR A 36 4.542 -5.288 0.135 1.00 0.00 H new ATOM 0 HA TYR A 36 4.851 -7.263 2.370 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.610 -8.729 0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.908 -8.541 0.659 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.664 -7.328 -1.533 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.430 -7.307 -0.799 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.280 -6.315 -3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 36 2.048 -6.296 -3.029 1.00 0.00 H new ATOM 0 HH TYR A 36 2.968 -5.537 -4.922 1.00 0.00 H new ATOM 534 N ARG A 37 7.419 -7.508 2.027 1.00 0.00 N ATOM 535 CA ARG A 37 8.909 -7.344 2.071 1.00 0.00 C ATOM 536 C ARG A 37 9.495 -7.453 0.658 1.00 0.00 C ATOM 537 O ARG A 37 8.912 -8.055 -0.227 1.00 0.00 O ATOM 538 CB ARG A 37 9.521 -8.439 2.954 1.00 0.00 C ATOM 539 CG ARG A 37 9.322 -8.086 4.432 1.00 0.00 C ATOM 540 CD ARG A 37 10.038 -9.118 5.311 1.00 0.00 C ATOM 541 NE ARG A 37 9.416 -10.462 5.119 1.00 0.00 N ATOM 542 CZ ARG A 37 8.465 -10.864 5.919 1.00 0.00 C ATOM 543 NH1 ARG A 37 7.232 -10.477 5.713 1.00 0.00 N ATOM 544 NH2 ARG A 37 8.747 -11.652 6.924 1.00 0.00 N ATOM 0 H ARG A 37 7.063 -8.314 2.542 1.00 0.00 H new ATOM 0 HA ARG A 37 9.142 -6.362 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 37 9.055 -9.399 2.734 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.584 -8.543 2.736 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.713 -7.089 4.633 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.259 -8.066 4.671 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.097 -9.157 5.054 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.975 -8.824 6.359 1.00 0.00 H new ATOM 0 HE ARG A 37 9.734 -11.067 4.362 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.015 -9.862 4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.488 -10.790 6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.709 -11.952 7.083 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.005 -11.966 7.549 1.00 0.00 H new ATOM 558 N CYS A 38 10.653 -6.875 0.450 1.00 0.00 N ATOM 559 CA CYS A 38 11.303 -6.935 -0.895 1.00 0.00 C ATOM 560 C CYS A 38 12.275 -8.120 -0.944 1.00 0.00 C ATOM 561 O CYS A 38 13.143 -8.258 -0.099 1.00 0.00 O ATOM 562 CB CYS A 38 12.069 -5.635 -1.155 1.00 0.00 C ATOM 563 SG CYS A 38 12.205 -5.368 -2.940 1.00 0.00 S ATOM 0 H CYS A 38 11.178 -6.362 1.158 1.00 0.00 H new ATOM 0 HA CYS A 38 10.537 -7.063 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 38 11.553 -4.796 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 38 13.061 -5.688 -0.707 1.00 0.00 H new ATOM 568 N GLY A 39 12.131 -8.973 -1.930 1.00 0.00 N ATOM 569 CA GLY A 39 13.036 -10.155 -2.054 1.00 0.00 C ATOM 570 C GLY A 39 14.236 -9.792 -2.931 1.00 0.00 C ATOM 571 O GLY A 39 15.187 -9.238 -2.403 1.00 0.00 O ATOM 572 OXT GLY A 39 14.185 -10.074 -4.118 1.00 0.00 O ATOM 0 H GLY A 39 11.420 -8.899 -2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 39 13.376 -10.471 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.496 -10.996 -2.489 1.00 0.00 H new TER 576 GLY A 39