USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 320 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 43 GLN : amide:sc= -5.67! C(o=-12!,f=-8.1!) USER MOD Set 1.2: A 53 GLN : amide:sc= -4.95! C(o=-12!,f=-8.1!) USER MOD Set 1.3: A 57 TYR OH : rot 15:sc= -1.4! USER MOD Single : A 9 SER OG : rot 180:sc=0.000259 USER MOD Single : A 10 HIS : no HD1:sc= -0.272 K(o=-0.27,f=-3) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc=-0.00103 USER MOD Single : A 50 SER OG : rot 180:sc=0.000577 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.64 X(o=-0.64,f=-0.7!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 6 4.003 -5.865 8.881 1.00 0.00 N ATOM 88 CA LEU A 6 2.920 -6.401 7.999 1.00 0.00 C ATOM 89 C LEU A 6 2.267 -5.237 7.244 1.00 0.00 C ATOM 90 O LEU A 6 1.664 -4.375 7.846 1.00 0.00 O ATOM 91 CB LEU A 6 1.857 -7.071 8.889 1.00 0.00 C ATOM 92 CG LEU A 6 2.053 -8.595 8.965 1.00 0.00 C ATOM 93 CD1 LEU A 6 3.530 -8.944 9.219 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.198 -9.144 10.109 1.00 0.00 C ATOM 0 HA LEU A 6 3.332 -7.118 7.289 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.904 -6.648 9.892 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.864 -6.851 8.497 1.00 0.00 H new ATOM 0 HG LEU A 6 1.752 -9.040 8.016 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.645 -10.027 9.269 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.142 -8.551 8.407 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.852 -8.501 10.162 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.328 -10.224 10.174 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.507 -8.684 11.048 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.149 -8.915 9.921 1.00 0.00 H new ATOM 106 N CYS A 7 2.360 -5.214 5.937 1.00 0.00 N ATOM 107 CA CYS A 7 1.730 -4.102 5.157 1.00 0.00 C ATOM 108 C CYS A 7 0.863 -4.659 4.029 1.00 0.00 C ATOM 109 O CYS A 7 1.308 -5.422 3.194 1.00 0.00 O ATOM 110 CB CYS A 7 2.835 -3.219 4.583 1.00 0.00 C ATOM 111 SG CYS A 7 3.812 -2.544 5.950 1.00 0.00 S ATOM 0 H CYS A 7 2.844 -5.916 5.377 1.00 0.00 H new ATOM 0 HA CYS A 7 1.090 -3.515 5.815 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.472 -3.798 3.914 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.404 -2.411 3.992 1.00 0.00 H new ATOM 116 N GLY A 8 -0.379 -4.256 4.003 1.00 0.00 N ATOM 117 CA GLY A 8 -1.315 -4.719 2.942 1.00 0.00 C ATOM 118 C GLY A 8 -1.515 -6.232 3.013 1.00 0.00 C ATOM 119 O GLY A 8 -1.685 -6.800 4.074 1.00 0.00 O ATOM 0 H GLY A 8 -0.789 -3.616 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.275 -4.216 3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.924 -4.446 1.962 1.00 0.00 H new ATOM 123 N SER A 9 -1.516 -6.883 1.880 1.00 0.00 N ATOM 124 CA SER A 9 -1.726 -8.360 1.849 1.00 0.00 C ATOM 125 C SER A 9 -0.928 -9.040 2.963 1.00 0.00 C ATOM 126 O SER A 9 -1.339 -10.046 3.503 1.00 0.00 O ATOM 127 CB SER A 9 -1.270 -8.905 0.496 1.00 0.00 C ATOM 128 OG SER A 9 -1.946 -8.209 -0.543 1.00 0.00 O ATOM 0 H SER A 9 -1.379 -6.450 0.966 1.00 0.00 H new ATOM 0 HA SER A 9 -2.785 -8.568 1.999 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.192 -8.786 0.388 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.481 -9.972 0.431 1.00 0.00 H new ATOM 0 HG SER A 9 -1.654 -8.555 -1.412 1.00 0.00 H new ATOM 134 N HIS A 10 0.207 -8.507 3.318 1.00 0.00 N ATOM 135 CA HIS A 10 1.005 -9.146 4.397 1.00 0.00 C ATOM 136 C HIS A 10 0.188 -9.133 5.691 1.00 0.00 C ATOM 137 O HIS A 10 0.262 -10.043 6.493 1.00 0.00 O ATOM 138 CB HIS A 10 2.321 -8.374 4.586 1.00 0.00 C ATOM 139 CG HIS A 10 3.390 -9.294 5.107 1.00 0.00 C ATOM 140 ND1 HIS A 10 3.181 -10.132 6.191 1.00 0.00 N ATOM 141 CD2 HIS A 10 4.678 -9.530 4.691 1.00 0.00 C ATOM 142 CE1 HIS A 10 4.314 -10.828 6.388 1.00 0.00 C ATOM 143 NE2 HIS A 10 5.252 -10.497 5.502 1.00 0.00 N ATOM 0 H HIS A 10 0.613 -7.664 2.911 1.00 0.00 H new ATOM 0 HA HIS A 10 1.240 -10.177 4.131 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.636 -7.939 3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.171 -7.548 5.281 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.167 -9.039 3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.447 -11.564 7.167 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.196 -10.876 5.434 1.00 0.00 H new ATOM 151 N LEU A 11 -0.596 -8.110 5.895 1.00 0.00 N ATOM 152 CA LEU A 11 -1.421 -8.043 7.131 1.00 0.00 C ATOM 153 C LEU A 11 -2.541 -9.071 7.024 1.00 0.00 C ATOM 154 O LEU A 11 -2.723 -9.901 7.893 1.00 0.00 O ATOM 155 CB LEU A 11 -1.995 -6.622 7.281 1.00 0.00 C ATOM 156 CG LEU A 11 -2.804 -6.451 8.585 1.00 0.00 C ATOM 157 CD1 LEU A 11 -2.103 -7.108 9.791 1.00 0.00 C ATOM 158 CD2 LEU A 11 -3.019 -4.949 8.876 1.00 0.00 C ATOM 0 H LEU A 11 -0.700 -7.319 5.259 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.816 -8.265 8.010 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.179 -5.899 7.265 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.635 -6.399 6.427 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.763 -6.948 8.441 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.707 -6.963 10.686 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.981 -8.175 9.604 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.124 -6.651 9.936 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.590 -4.835 9.797 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.052 -4.458 8.985 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.566 -4.493 8.051 1.00 0.00 H new ATOM 170 N VAL A 12 -3.277 -9.042 5.954 1.00 0.00 N ATOM 171 CA VAL A 12 -4.364 -10.040 5.781 1.00 0.00 C ATOM 172 C VAL A 12 -3.745 -11.431 5.828 1.00 0.00 C ATOM 173 O VAL A 12 -4.085 -12.249 6.660 1.00 0.00 O ATOM 174 CB VAL A 12 -5.039 -9.816 4.417 1.00 0.00 C ATOM 175 CG1 VAL A 12 -6.057 -10.951 4.077 1.00 0.00 C ATOM 176 CG2 VAL A 12 -5.750 -8.460 4.452 1.00 0.00 C ATOM 0 H VAL A 12 -3.174 -8.372 5.192 1.00 0.00 H new ATOM 0 HA VAL A 12 -5.110 -9.938 6.570 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.277 -9.831 3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.511 -10.754 3.106 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.537 -11.909 4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.834 -10.984 4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.237 -8.279 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.499 -8.462 5.244 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.022 -7.672 4.643 1.00 0.00 H new ATOM 186 N GLU A 13 -2.847 -11.705 4.925 1.00 0.00 N ATOM 187 CA GLU A 13 -2.201 -13.045 4.891 1.00 0.00 C ATOM 188 C GLU A 13 -1.811 -13.471 6.302 1.00 0.00 C ATOM 189 O GLU A 13 -1.771 -14.640 6.607 1.00 0.00 O ATOM 190 CB GLU A 13 -0.953 -12.986 4.009 1.00 0.00 C ATOM 191 CG GLU A 13 -1.372 -12.755 2.556 1.00 0.00 C ATOM 192 CD GLU A 13 -0.170 -12.271 1.742 1.00 0.00 C ATOM 193 OE1 GLU A 13 0.559 -11.430 2.242 1.00 0.00 O ATOM 194 OE2 GLU A 13 0.001 -12.750 0.633 1.00 0.00 O ATOM 0 H GLU A 13 -2.531 -11.055 4.205 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.903 -13.771 4.482 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.296 -12.183 4.342 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.389 -13.915 4.094 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.764 -13.678 2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.174 -12.018 2.512 1.00 0.00 H new ATOM 201 N ALA A 14 -1.527 -12.535 7.169 1.00 0.00 N ATOM 202 CA ALA A 14 -1.144 -12.905 8.560 1.00 0.00 C ATOM 203 C ALA A 14 -2.407 -13.073 9.414 1.00 0.00 C ATOM 204 O ALA A 14 -2.671 -14.138 9.937 1.00 0.00 O ATOM 205 CB ALA A 14 -0.264 -11.792 9.133 1.00 0.00 C ATOM 0 H ALA A 14 -1.544 -11.534 6.974 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.595 -13.846 8.563 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.026 -12.046 10.152 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.629 -11.681 8.518 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.820 -10.854 9.137 1.00 0.00 H new ATOM 211 N LEU A 15 -3.188 -12.034 9.562 1.00 0.00 N ATOM 212 CA LEU A 15 -4.430 -12.143 10.387 1.00 0.00 C ATOM 213 C LEU A 15 -5.187 -13.417 10.008 1.00 0.00 C ATOM 214 O LEU A 15 -5.774 -14.077 10.842 1.00 0.00 O ATOM 215 CB LEU A 15 -5.337 -10.935 10.121 1.00 0.00 C ATOM 216 CG LEU A 15 -4.803 -9.688 10.861 1.00 0.00 C ATOM 217 CD1 LEU A 15 -5.245 -8.407 10.138 1.00 0.00 C ATOM 218 CD2 LEU A 15 -5.358 -9.658 12.293 1.00 0.00 C ATOM 0 H LEU A 15 -3.021 -11.117 9.149 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.153 -12.173 11.441 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.386 -10.737 9.050 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.352 -11.155 10.451 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.714 -9.739 10.880 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.861 -7.537 10.671 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.854 -8.410 9.120 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.334 -8.363 10.108 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.979 -8.777 12.812 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.447 -9.620 12.260 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.042 -10.556 12.824 1.00 0.00 H new ATOM 230 N TYR A 16 -5.180 -13.760 8.752 1.00 0.00 N ATOM 231 CA TYR A 16 -5.899 -14.980 8.308 1.00 0.00 C ATOM 232 C TYR A 16 -5.467 -16.161 9.192 1.00 0.00 C ATOM 233 O TYR A 16 -6.273 -16.979 9.590 1.00 0.00 O ATOM 234 CB TYR A 16 -5.557 -15.221 6.824 1.00 0.00 C ATOM 235 CG TYR A 16 -5.615 -16.697 6.477 1.00 0.00 C ATOM 236 CD1 TYR A 16 -4.529 -17.310 5.837 1.00 0.00 C ATOM 237 CD2 TYR A 16 -6.749 -17.450 6.803 1.00 0.00 C ATOM 238 CE1 TYR A 16 -4.576 -18.671 5.525 1.00 0.00 C ATOM 239 CE2 TYR A 16 -6.797 -18.814 6.488 1.00 0.00 C ATOM 240 CZ TYR A 16 -5.711 -19.425 5.849 1.00 0.00 C ATOM 241 OH TYR A 16 -5.758 -20.769 5.540 1.00 0.00 O ATOM 0 H TYR A 16 -4.704 -13.244 8.012 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.979 -14.868 8.404 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.255 -14.669 6.194 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.561 -14.834 6.611 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.654 -16.729 5.585 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.586 -16.980 7.297 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.737 -19.142 5.034 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.672 -19.395 6.738 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.615 -21.142 5.834 1.00 0.00 H new ATOM 251 N LEU A 17 -4.204 -16.247 9.504 1.00 0.00 N ATOM 252 CA LEU A 17 -3.719 -17.362 10.365 1.00 0.00 C ATOM 253 C LEU A 17 -4.067 -17.049 11.818 1.00 0.00 C ATOM 254 O LEU A 17 -4.644 -17.853 12.523 1.00 0.00 O ATOM 255 CB LEU A 17 -2.196 -17.491 10.241 1.00 0.00 C ATOM 256 CG LEU A 17 -1.807 -18.062 8.861 1.00 0.00 C ATOM 257 CD1 LEU A 17 -1.746 -16.935 7.829 1.00 0.00 C ATOM 258 CD2 LEU A 17 -0.426 -18.717 8.948 1.00 0.00 C ATOM 0 H LEU A 17 -3.485 -15.591 9.199 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.190 -18.293 10.051 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.731 -16.515 10.380 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.816 -18.141 11.029 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.554 -18.797 8.562 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.471 -17.346 6.858 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.722 -16.455 7.757 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.002 -16.200 8.136 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.152 -19.120 7.973 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.311 -17.974 9.253 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.452 -19.524 9.680 1.00 0.00 H new ATOM 270 N VAL A 18 -3.718 -15.878 12.264 1.00 0.00 N ATOM 271 CA VAL A 18 -4.018 -15.487 13.669 1.00 0.00 C ATOM 272 C VAL A 18 -5.497 -15.761 13.967 1.00 0.00 C ATOM 273 O VAL A 18 -5.839 -16.443 14.912 1.00 0.00 O ATOM 274 CB VAL A 18 -3.741 -13.990 13.839 1.00 0.00 C ATOM 275 CG1 VAL A 18 -3.815 -13.612 15.311 1.00 0.00 C ATOM 276 CG2 VAL A 18 -2.346 -13.649 13.303 1.00 0.00 C ATOM 0 H VAL A 18 -3.234 -15.169 11.713 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.394 -16.062 14.353 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.492 -13.431 13.280 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.617 -12.546 15.423 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.809 -13.839 15.695 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.072 -14.180 15.870 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.159 -12.583 13.428 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.596 -14.216 13.854 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.290 -13.905 12.245 1.00 0.00 H new ATOM 286 N CYS A 19 -6.370 -15.218 13.166 1.00 0.00 N ATOM 287 CA CYS A 19 -7.833 -15.414 13.380 1.00 0.00 C ATOM 288 C CYS A 19 -8.267 -16.797 12.898 1.00 0.00 C ATOM 289 O CYS A 19 -9.288 -17.312 13.308 1.00 0.00 O ATOM 290 CB CYS A 19 -8.574 -14.346 12.582 1.00 0.00 C ATOM 291 SG CYS A 19 -7.724 -12.780 12.830 1.00 0.00 S ATOM 0 H CYS A 19 -6.130 -14.639 12.361 1.00 0.00 H new ATOM 0 HA CYS A 19 -8.061 -15.334 14.443 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -8.594 -14.606 11.524 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.610 -14.274 12.912 1.00 0.00 H new ATOM 296 N GLY A 20 -7.517 -17.398 12.021 1.00 0.00 N ATOM 297 CA GLY A 20 -7.917 -18.737 11.516 1.00 0.00 C ATOM 298 C GLY A 20 -9.339 -18.647 10.959 1.00 0.00 C ATOM 299 O GLY A 20 -9.592 -17.954 9.993 1.00 0.00 O ATOM 0 H GLY A 20 -6.651 -17.024 11.634 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.228 -19.069 10.740 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.872 -19.473 12.319 1.00 0.00 H new ATOM 303 N GLU A 21 -10.271 -19.337 11.559 1.00 0.00 N ATOM 304 CA GLU A 21 -11.678 -19.284 11.061 1.00 0.00 C ATOM 305 C GLU A 21 -12.404 -18.080 11.665 1.00 0.00 C ATOM 306 O GLU A 21 -13.367 -17.587 11.111 1.00 0.00 O ATOM 307 CB GLU A 21 -12.408 -20.569 11.457 1.00 0.00 C ATOM 308 CG GLU A 21 -11.896 -21.732 10.604 1.00 0.00 C ATOM 309 CD GLU A 21 -12.412 -23.052 11.180 1.00 0.00 C ATOM 310 OE1 GLU A 21 -12.829 -23.052 12.326 1.00 0.00 O ATOM 311 OE2 GLU A 21 -12.383 -24.039 10.464 1.00 0.00 O ATOM 0 H GLU A 21 -10.120 -19.935 12.372 1.00 0.00 H new ATOM 0 HA GLU A 21 -11.668 -19.187 9.975 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -12.246 -20.781 12.514 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -13.482 -20.447 11.317 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -12.232 -21.617 9.573 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -10.806 -21.732 10.586 1.00 0.00 H new ATOM 318 N ARG A 22 -11.961 -17.603 12.794 1.00 0.00 N ATOM 319 CA ARG A 22 -12.642 -16.434 13.419 1.00 0.00 C ATOM 320 C ARG A 22 -12.710 -15.288 12.410 1.00 0.00 C ATOM 321 O ARG A 22 -13.687 -14.570 12.336 1.00 0.00 O ATOM 322 CB ARG A 22 -11.857 -15.977 14.650 1.00 0.00 C ATOM 323 CG ARG A 22 -11.959 -17.042 15.751 1.00 0.00 C ATOM 324 CD ARG A 22 -11.380 -16.500 17.079 1.00 0.00 C ATOM 325 NE ARG A 22 -10.494 -17.530 17.712 1.00 0.00 N ATOM 326 CZ ARG A 22 -10.871 -18.779 17.818 1.00 0.00 C ATOM 327 NH1 ARG A 22 -10.047 -19.664 18.308 1.00 0.00 N ATOM 328 NH2 ARG A 22 -12.075 -19.139 17.467 1.00 0.00 N ATOM 0 H ARG A 22 -11.161 -17.969 13.310 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.650 -16.722 13.718 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.812 -15.811 14.387 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.250 -15.027 15.012 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.001 -17.330 15.892 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -11.418 -17.939 15.450 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -10.814 -15.587 16.893 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -12.191 -16.239 17.759 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.579 -17.252 18.067 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.114 -19.381 18.607 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.336 -20.638 18.393 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.730 -18.445 17.107 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.361 -20.114 17.553 1.00 0.00 H new ATOM 342 N GLY A 23 -11.681 -15.114 11.629 1.00 0.00 N ATOM 343 CA GLY A 23 -11.693 -14.015 10.622 1.00 0.00 C ATOM 344 C GLY A 23 -11.486 -12.666 11.319 1.00 0.00 C ATOM 345 O GLY A 23 -11.638 -12.543 12.516 1.00 0.00 O ATOM 0 H GLY A 23 -10.834 -15.683 11.643 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.907 -14.177 9.884 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -12.641 -14.014 10.083 1.00 0.00 H new ATOM 349 N PHE A 24 -11.153 -11.652 10.564 1.00 0.00 N ATOM 350 CA PHE A 24 -10.941 -10.287 11.141 1.00 0.00 C ATOM 351 C PHE A 24 -11.583 -9.278 10.192 1.00 0.00 C ATOM 352 O PHE A 24 -12.024 -9.634 9.118 1.00 0.00 O ATOM 353 CB PHE A 24 -9.447 -9.995 11.247 1.00 0.00 C ATOM 354 CG PHE A 24 -8.808 -10.215 9.901 1.00 0.00 C ATOM 355 CD1 PHE A 24 -8.643 -11.517 9.408 1.00 0.00 C ATOM 356 CD2 PHE A 24 -8.392 -9.118 9.140 1.00 0.00 C ATOM 357 CE1 PHE A 24 -8.063 -11.721 8.153 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.808 -9.323 7.884 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.647 -10.624 7.394 1.00 0.00 C ATOM 0 H PHE A 24 -11.016 -11.711 9.555 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.383 -10.224 12.135 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.286 -8.969 11.577 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.988 -10.645 11.992 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -8.964 -12.363 9.998 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -8.521 -8.115 9.520 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.937 -12.723 7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.482 -8.479 7.294 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.199 -10.781 6.424 1.00 0.00 H new ATOM 369 N PHE A 25 -11.646 -8.027 10.570 1.00 0.00 N ATOM 370 CA PHE A 25 -12.267 -7.000 9.684 1.00 0.00 C ATOM 371 C PHE A 25 -11.175 -6.076 9.124 1.00 0.00 C ATOM 372 O PHE A 25 -10.447 -5.443 9.865 1.00 0.00 O ATOM 373 CB PHE A 25 -13.274 -6.201 10.518 1.00 0.00 C ATOM 374 CG PHE A 25 -12.547 -5.203 11.388 1.00 0.00 C ATOM 375 CD1 PHE A 25 -12.503 -3.863 11.009 1.00 0.00 C ATOM 376 CD2 PHE A 25 -11.910 -5.621 12.559 1.00 0.00 C ATOM 377 CE1 PHE A 25 -11.823 -2.930 11.798 1.00 0.00 C ATOM 378 CE2 PHE A 25 -11.229 -4.691 13.351 1.00 0.00 C ATOM 379 CZ PHE A 25 -11.184 -3.345 12.971 1.00 0.00 C ATOM 0 H PHE A 25 -11.292 -7.672 11.458 1.00 0.00 H new ATOM 0 HA PHE A 25 -12.777 -7.472 8.844 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.973 -5.683 9.861 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.862 -6.877 11.139 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -12.996 -3.544 10.103 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -11.943 -6.660 12.852 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.791 -1.892 11.502 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -10.737 -5.012 14.257 1.00 0.00 H new ATOM 0 HZ PHE A 25 -10.657 -2.628 13.582 1.00 0.00 H new ATOM 389 N TYR A 26 -11.058 -5.991 7.823 1.00 0.00 N ATOM 390 CA TYR A 26 -10.019 -5.103 7.209 1.00 0.00 C ATOM 391 C TYR A 26 -10.691 -3.815 6.727 1.00 0.00 C ATOM 392 O TYR A 26 -11.901 -3.714 6.687 1.00 0.00 O ATOM 393 CB TYR A 26 -9.363 -5.821 6.015 1.00 0.00 C ATOM 394 CG TYR A 26 -7.979 -5.253 5.774 1.00 0.00 C ATOM 395 CD1 TYR A 26 -6.936 -5.584 6.644 1.00 0.00 C ATOM 396 CD2 TYR A 26 -7.738 -4.404 4.685 1.00 0.00 C ATOM 397 CE1 TYR A 26 -5.653 -5.072 6.429 1.00 0.00 C ATOM 398 CE2 TYR A 26 -6.450 -3.888 4.472 1.00 0.00 C ATOM 399 CZ TYR A 26 -5.410 -4.223 5.345 1.00 0.00 C ATOM 400 OH TYR A 26 -4.143 -3.719 5.134 1.00 0.00 O ATOM 0 H TYR A 26 -11.638 -6.499 7.156 1.00 0.00 H new ATOM 0 HA TYR A 26 -9.253 -4.867 7.947 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -9.298 -6.891 6.213 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -9.977 -5.699 5.123 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.122 -6.237 7.484 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -8.542 -4.147 4.011 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.849 -5.333 7.101 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.262 -3.233 3.634 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.147 -3.148 4.338 1.00 0.00 H new ATOM 583 N ARG A 38 -5.577 3.029 10.797 1.00 0.00 N ATOM 584 CA ARG A 38 -4.211 3.317 11.323 1.00 0.00 C ATOM 585 C ARG A 38 -4.022 2.581 12.649 1.00 0.00 C ATOM 586 O ARG A 38 -2.936 2.504 13.185 1.00 0.00 O ATOM 587 CB ARG A 38 -4.030 4.826 11.534 1.00 0.00 C ATOM 588 CG ARG A 38 -5.160 5.379 12.408 1.00 0.00 C ATOM 589 CD ARG A 38 -4.808 6.799 12.856 1.00 0.00 C ATOM 590 NE ARG A 38 -5.825 7.277 13.834 1.00 0.00 N ATOM 591 CZ ARG A 38 -5.580 8.328 14.567 1.00 0.00 C ATOM 592 NH1 ARG A 38 -6.469 8.745 15.426 1.00 0.00 N ATOM 593 NH2 ARG A 38 -4.447 8.963 14.440 1.00 0.00 N ATOM 0 HA ARG A 38 -3.467 2.976 10.603 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.067 5.021 12.006 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -4.023 5.337 10.571 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -6.097 5.383 11.851 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -5.309 4.738 13.277 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.817 6.814 13.309 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -4.775 7.466 11.995 1.00 0.00 H new ATOM 0 HE ARG A 38 -6.712 6.783 13.930 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.355 8.249 15.524 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.278 9.567 15.999 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.753 8.638 13.767 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -4.256 9.785 15.013 1.00 0.00 H new ATOM 607 N GLY A 39 -5.072 2.022 13.179 1.00 0.00 N ATOM 608 CA GLY A 39 -4.945 1.273 14.458 1.00 0.00 C ATOM 609 C GLY A 39 -4.453 -0.142 14.149 1.00 0.00 C ATOM 610 O GLY A 39 -3.683 -0.722 14.888 1.00 0.00 O ATOM 0 H GLY A 39 -6.011 2.051 12.783 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.247 1.779 15.125 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.906 1.236 14.971 1.00 0.00 H new ATOM 614 N ILE A 40 -4.909 -0.704 13.055 1.00 0.00 N ATOM 615 CA ILE A 40 -4.496 -2.090 12.670 1.00 0.00 C ATOM 616 C ILE A 40 -3.400 -2.030 11.583 1.00 0.00 C ATOM 617 O ILE A 40 -2.379 -2.681 11.689 1.00 0.00 O ATOM 618 CB ILE A 40 -5.763 -2.843 12.177 1.00 0.00 C ATOM 619 CG1 ILE A 40 -5.701 -4.377 12.453 1.00 0.00 C ATOM 620 CG2 ILE A 40 -6.016 -2.590 10.684 1.00 0.00 C ATOM 621 CD1 ILE A 40 -4.275 -4.963 12.352 1.00 0.00 C ATOM 0 H ILE A 40 -5.556 -0.256 12.406 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.071 -2.625 13.520 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.595 -2.440 12.754 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.097 -4.576 13.449 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.348 -4.892 11.744 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -6.909 -3.130 10.370 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -6.159 -1.523 10.515 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.160 -2.937 10.106 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -4.306 -6.033 12.556 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -3.883 -4.796 11.349 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.628 -4.474 13.080 1.00 0.00 H new ATOM 633 N VAL A 41 -3.607 -1.279 10.527 1.00 0.00 N ATOM 634 CA VAL A 41 -2.579 -1.231 9.438 1.00 0.00 C ATOM 635 C VAL A 41 -1.290 -0.549 9.913 1.00 0.00 C ATOM 636 O VAL A 41 -0.247 -1.163 9.970 1.00 0.00 O ATOM 637 CB VAL A 41 -3.134 -0.462 8.226 1.00 0.00 C ATOM 638 CG1 VAL A 41 -2.338 -0.839 6.971 1.00 0.00 C ATOM 639 CG2 VAL A 41 -4.610 -0.816 8.015 1.00 0.00 C ATOM 0 H VAL A 41 -4.434 -0.703 10.372 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.347 -2.258 9.158 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.043 0.608 8.411 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.732 -0.294 6.113 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.289 -0.581 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.427 -1.911 6.792 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.996 -0.268 7.156 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.705 -1.887 7.835 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.180 -0.545 8.904 1.00 0.00 H new ATOM 649 N GLU A 42 -1.340 0.716 10.230 1.00 0.00 N ATOM 650 CA GLU A 42 -0.096 1.418 10.665 1.00 0.00 C ATOM 651 C GLU A 42 0.513 0.720 11.883 1.00 0.00 C ATOM 652 O GLU A 42 1.693 0.442 11.918 1.00 0.00 O ATOM 653 CB GLU A 42 -0.415 2.876 11.008 1.00 0.00 C ATOM 654 CG GLU A 42 -0.645 3.670 9.720 1.00 0.00 C ATOM 655 CD GLU A 42 0.686 3.859 8.991 1.00 0.00 C ATOM 656 OE1 GLU A 42 1.014 3.017 8.170 1.00 0.00 O ATOM 657 OE2 GLU A 42 1.355 4.841 9.265 1.00 0.00 O ATOM 0 H GLU A 42 -2.182 1.292 10.207 1.00 0.00 H new ATOM 0 HA GLU A 42 0.625 1.389 9.848 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.301 2.925 11.640 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.406 3.314 11.575 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.352 3.144 9.078 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.085 4.640 9.952 1.00 0.00 H new ATOM 664 N GLN A 43 -0.269 0.436 12.886 1.00 0.00 N ATOM 665 CA GLN A 43 0.292 -0.238 14.094 1.00 0.00 C ATOM 666 C GLN A 43 1.175 -1.420 13.669 1.00 0.00 C ATOM 667 O GLN A 43 2.293 -1.565 14.125 1.00 0.00 O ATOM 668 CB GLN A 43 -0.854 -0.745 14.971 1.00 0.00 C ATOM 669 CG GLN A 43 -0.285 -1.363 16.250 1.00 0.00 C ATOM 670 CD GLN A 43 -1.423 -1.658 17.227 1.00 0.00 C ATOM 671 OE1 GLN A 43 -1.528 -1.031 18.263 1.00 0.00 O ATOM 672 NE2 GLN A 43 -2.287 -2.593 16.941 1.00 0.00 N ATOM 0 H GLN A 43 -1.268 0.639 12.924 1.00 0.00 H new ATOM 0 HA GLN A 43 0.895 0.475 14.656 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -1.526 0.076 15.219 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.442 -1.485 14.428 1.00 0.00 H new ATOM 0 HG2 GLN A 43 0.253 -2.281 16.014 1.00 0.00 H new ATOM 0 HG3 GLN A 43 0.433 -0.682 16.707 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.200 -3.120 16.072 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -3.050 -2.797 17.587 1.00 0.00 H new ATOM 681 N CYS A 44 0.680 -2.266 12.806 1.00 0.00 N ATOM 682 CA CYS A 44 1.477 -3.440 12.353 1.00 0.00 C ATOM 683 C CYS A 44 2.405 -3.036 11.194 1.00 0.00 C ATOM 684 O CYS A 44 3.599 -3.253 11.232 1.00 0.00 O ATOM 685 CB CYS A 44 0.503 -4.532 11.906 1.00 0.00 C ATOM 686 SG CYS A 44 -0.427 -5.116 13.343 1.00 0.00 S ATOM 0 H CYS A 44 -0.250 -2.192 12.393 1.00 0.00 H new ATOM 0 HA CYS A 44 2.101 -3.810 13.167 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.178 -4.142 11.150 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.048 -5.358 11.449 1.00 0.00 H new ATOM 691 N CYS A 45 1.865 -2.454 10.167 1.00 0.00 N ATOM 692 CA CYS A 45 2.708 -2.030 9.006 1.00 0.00 C ATOM 693 C CYS A 45 3.751 -1.009 9.462 1.00 0.00 C ATOM 694 O CYS A 45 4.911 -1.100 9.116 1.00 0.00 O ATOM 695 CB CYS A 45 1.810 -1.396 7.941 1.00 0.00 C ATOM 696 SG CYS A 45 2.805 -0.885 6.512 1.00 0.00 S ATOM 0 H CYS A 45 0.870 -2.249 10.075 1.00 0.00 H new ATOM 0 HA CYS A 45 3.218 -2.900 8.594 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.047 -2.108 7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.290 -0.534 8.359 1.00 0.00 H new ATOM 701 N ARG A 46 3.357 -0.033 10.226 1.00 0.00 N ATOM 702 CA ARG A 46 4.342 0.982 10.683 1.00 0.00 C ATOM 703 C ARG A 46 5.308 0.344 11.690 1.00 0.00 C ATOM 704 O ARG A 46 6.488 0.634 11.692 1.00 0.00 O ATOM 705 CB ARG A 46 3.596 2.160 11.334 1.00 0.00 C ATOM 706 CG ARG A 46 4.422 3.453 11.210 1.00 0.00 C ATOM 707 CD ARG A 46 5.698 3.375 12.077 1.00 0.00 C ATOM 708 NE ARG A 46 5.943 4.701 12.727 1.00 0.00 N ATOM 709 CZ ARG A 46 5.895 5.813 12.040 1.00 0.00 C ATOM 710 NH1 ARG A 46 6.001 6.958 12.656 1.00 0.00 N ATOM 711 NH2 ARG A 46 5.791 5.785 10.741 1.00 0.00 N ATOM 0 H ARG A 46 2.401 0.106 10.553 1.00 0.00 H new ATOM 0 HA ARG A 46 4.914 1.350 9.831 1.00 0.00 H new ATOM 0 HB2 ARG A 46 2.626 2.293 10.855 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.406 1.942 12.385 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.695 3.617 10.168 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.818 4.306 11.519 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.588 2.601 12.836 1.00 0.00 H new ATOM 0 HD3 ARG A 46 6.553 3.097 11.460 1.00 0.00 H new ATOM 0 HE ARG A 46 6.151 4.738 13.725 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.121 6.983 13.669 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.964 7.828 12.125 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.746 4.891 10.252 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.754 6.657 10.213 1.00 0.00 H new ATOM 725 N SER A 47 4.819 -0.522 12.550 1.00 0.00 N ATOM 726 CA SER A 47 5.719 -1.175 13.559 1.00 0.00 C ATOM 727 C SER A 47 5.370 -2.657 13.678 1.00 0.00 C ATOM 728 O SER A 47 4.256 -3.060 13.438 1.00 0.00 O ATOM 729 CB SER A 47 5.536 -0.498 14.917 1.00 0.00 C ATOM 730 OG SER A 47 5.644 0.910 14.758 1.00 0.00 O ATOM 0 H SER A 47 3.840 -0.804 12.597 1.00 0.00 H new ATOM 0 HA SER A 47 6.755 -1.074 13.237 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.563 -0.755 15.336 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.290 -0.855 15.619 1.00 0.00 H new ATOM 0 HG SER A 47 5.526 1.347 15.627 1.00 0.00 H new ATOM 736 N ILE A 48 6.314 -3.472 14.055 1.00 0.00 N ATOM 737 CA ILE A 48 6.029 -4.928 14.184 1.00 0.00 C ATOM 738 C ILE A 48 5.080 -5.169 15.359 1.00 0.00 C ATOM 739 O ILE A 48 5.489 -5.208 16.503 1.00 0.00 O ATOM 740 CB ILE A 48 7.337 -5.682 14.430 1.00 0.00 C ATOM 741 CG1 ILE A 48 8.392 -5.213 13.425 1.00 0.00 C ATOM 742 CG2 ILE A 48 7.102 -7.185 14.259 1.00 0.00 C ATOM 743 CD1 ILE A 48 9.696 -5.979 13.656 1.00 0.00 C ATOM 0 H ILE A 48 7.269 -3.194 14.279 1.00 0.00 H new ATOM 0 HA ILE A 48 5.564 -5.285 13.265 1.00 0.00 H new ATOM 0 HB ILE A 48 7.685 -5.483 15.443 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.038 -5.377 12.407 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.563 -4.142 13.535 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.035 -7.721 14.434 1.00 0.00 H new ATOM 0 HG22 ILE A 48 6.351 -7.520 14.974 1.00 0.00 H new ATOM 0 HG23 ILE A 48 6.753 -7.386 13.246 1.00 0.00 H new ATOM 0 HD11 ILE A 48 10.446 -5.644 12.940 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.053 -5.793 14.669 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.519 -7.046 13.524 1.00 0.00 H new ATOM 755 N CYS A 49 3.814 -5.342 15.084 1.00 0.00 N ATOM 756 CA CYS A 49 2.837 -5.593 16.182 1.00 0.00 C ATOM 757 C CYS A 49 2.857 -7.082 16.533 1.00 0.00 C ATOM 758 O CYS A 49 2.964 -7.930 15.670 1.00 0.00 O ATOM 759 CB CYS A 49 1.434 -5.185 15.723 1.00 0.00 C ATOM 760 SG CYS A 49 0.901 -6.250 14.360 1.00 0.00 S ATOM 0 H CYS A 49 3.415 -5.320 14.146 1.00 0.00 H new ATOM 0 HA CYS A 49 3.107 -5.007 17.060 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.733 -5.263 16.554 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.435 -4.143 15.404 1.00 0.00 H new ATOM 765 N SER A 50 2.769 -7.408 17.793 1.00 0.00 N ATOM 766 CA SER A 50 2.798 -8.843 18.192 1.00 0.00 C ATOM 767 C SER A 50 1.502 -9.530 17.758 1.00 0.00 C ATOM 768 O SER A 50 0.485 -8.896 17.559 1.00 0.00 O ATOM 769 CB SER A 50 2.947 -8.948 19.711 1.00 0.00 C ATOM 770 OG SER A 50 3.907 -7.997 20.154 1.00 0.00 O ATOM 0 H SER A 50 2.678 -6.744 18.562 1.00 0.00 H new ATOM 0 HA SER A 50 3.643 -9.332 17.707 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.988 -8.767 20.196 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.260 -9.955 19.989 1.00 0.00 H new ATOM 0 HG SER A 50 4.004 -8.060 21.127 1.00 0.00 H new ATOM 776 N LEU A 51 1.534 -10.826 17.615 1.00 0.00 N ATOM 777 CA LEU A 51 0.309 -11.563 17.199 1.00 0.00 C ATOM 778 C LEU A 51 -0.839 -11.204 18.141 1.00 0.00 C ATOM 779 O LEU A 51 -1.985 -11.148 17.743 1.00 0.00 O ATOM 780 CB LEU A 51 0.570 -13.069 17.268 1.00 0.00 C ATOM 781 CG LEU A 51 1.859 -13.408 16.514 1.00 0.00 C ATOM 782 CD1 LEU A 51 2.129 -14.910 16.626 1.00 0.00 C ATOM 783 CD2 LEU A 51 1.714 -13.017 15.036 1.00 0.00 C ATOM 0 H LEU A 51 2.358 -11.407 17.769 1.00 0.00 H new ATOM 0 HA LEU A 51 0.046 -11.287 16.178 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.652 -13.386 18.308 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.269 -13.613 16.835 1.00 0.00 H new ATOM 0 HG LEU A 51 2.691 -12.854 16.949 1.00 0.00 H new ATOM 0 HD11 LEU A 51 3.046 -15.156 16.090 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.238 -15.183 17.676 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.296 -15.463 16.192 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.633 -13.260 14.503 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.883 -13.566 14.594 1.00 0.00 H new ATOM 0 HD23 LEU A 51 1.523 -11.947 14.960 1.00 0.00 H new ATOM 795 N TYR A 52 -0.543 -10.958 19.387 1.00 0.00 N ATOM 796 CA TYR A 52 -1.622 -10.600 20.351 1.00 0.00 C ATOM 797 C TYR A 52 -2.476 -9.479 19.749 1.00 0.00 C ATOM 798 O TYR A 52 -3.689 -9.554 19.723 1.00 0.00 O ATOM 799 CB TYR A 52 -0.992 -10.131 21.674 1.00 0.00 C ATOM 800 CG TYR A 52 -1.967 -10.338 22.811 1.00 0.00 C ATOM 801 CD1 TYR A 52 -3.001 -9.422 23.012 1.00 0.00 C ATOM 802 CD2 TYR A 52 -1.836 -11.445 23.659 1.00 0.00 C ATOM 803 CE1 TYR A 52 -3.909 -9.607 24.061 1.00 0.00 C ATOM 804 CE2 TYR A 52 -2.743 -11.632 24.710 1.00 0.00 C ATOM 805 CZ TYR A 52 -3.780 -10.713 24.911 1.00 0.00 C ATOM 806 OH TYR A 52 -4.674 -10.897 25.945 1.00 0.00 O ATOM 0 H TYR A 52 0.398 -10.989 19.779 1.00 0.00 H new ATOM 0 HA TYR A 52 -2.251 -11.469 20.547 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.073 -10.685 21.866 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.720 -9.078 21.604 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.101 -8.569 22.357 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.036 -12.154 23.503 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.709 -8.898 24.215 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -2.642 -12.485 25.365 1.00 0.00 H new ATOM 0 HH TYR A 52 -4.442 -11.713 26.437 1.00 0.00 H new ATOM 816 N GLN A 53 -1.849 -8.445 19.257 1.00 0.00 N ATOM 817 CA GLN A 53 -2.622 -7.326 18.646 1.00 0.00 C ATOM 818 C GLN A 53 -3.367 -7.850 17.419 1.00 0.00 C ATOM 819 O GLN A 53 -4.558 -7.656 17.278 1.00 0.00 O ATOM 820 CB GLN A 53 -1.662 -6.208 18.234 1.00 0.00 C ATOM 821 CG GLN A 53 -0.840 -5.772 19.449 1.00 0.00 C ATOM 822 CD GLN A 53 0.176 -4.710 19.028 1.00 0.00 C ATOM 823 OE1 GLN A 53 1.355 -4.985 18.930 1.00 0.00 O ATOM 824 NE2 GLN A 53 -0.233 -3.497 18.775 1.00 0.00 N ATOM 0 H GLN A 53 -0.836 -8.327 19.252 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.338 -6.931 19.367 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.001 -6.555 17.439 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.221 -5.361 17.836 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.498 -5.374 20.222 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.326 -6.631 19.880 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.223 -3.265 18.857 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.437 -2.781 18.495 1.00 0.00 H new ATOM 833 N LEU A 54 -2.683 -8.527 16.536 1.00 0.00 N ATOM 834 CA LEU A 54 -3.373 -9.073 15.336 1.00 0.00 C ATOM 835 C LEU A 54 -4.513 -9.962 15.800 1.00 0.00 C ATOM 836 O LEU A 54 -5.550 -10.059 15.175 1.00 0.00 O ATOM 837 CB LEU A 54 -2.396 -9.887 14.507 1.00 0.00 C ATOM 838 CG LEU A 54 -1.295 -8.968 13.987 1.00 0.00 C ATOM 839 CD1 LEU A 54 -0.248 -9.811 13.251 1.00 0.00 C ATOM 840 CD2 LEU A 54 -1.886 -7.913 13.032 1.00 0.00 C ATOM 0 H LEU A 54 -1.684 -8.724 16.594 1.00 0.00 H new ATOM 0 HA LEU A 54 -3.758 -8.257 14.724 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -1.965 -10.686 15.111 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.914 -10.362 13.674 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.829 -8.451 14.826 1.00 0.00 H new ATOM 0 HD11 LEU A 54 0.543 -9.162 12.876 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.178 -10.543 13.937 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -0.719 -10.329 12.416 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -1.089 -7.264 12.669 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -2.361 -8.412 12.187 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.627 -7.315 13.563 1.00 0.00 H new ATOM 852 N GLU A 55 -4.316 -10.603 16.908 1.00 0.00 N ATOM 853 CA GLU A 55 -5.368 -11.493 17.462 1.00 0.00 C ATOM 854 C GLU A 55 -6.482 -10.638 18.070 1.00 0.00 C ATOM 855 O GLU A 55 -7.515 -11.135 18.471 1.00 0.00 O ATOM 856 CB GLU A 55 -4.759 -12.391 18.542 1.00 0.00 C ATOM 857 CG GLU A 55 -5.645 -13.622 18.756 1.00 0.00 C ATOM 858 CD GLU A 55 -5.227 -14.335 20.043 1.00 0.00 C ATOM 859 OE1 GLU A 55 -4.916 -15.513 19.970 1.00 0.00 O ATOM 860 OE2 GLU A 55 -5.224 -13.692 21.080 1.00 0.00 O ATOM 0 H GLU A 55 -3.462 -10.550 17.463 1.00 0.00 H new ATOM 0 HA GLU A 55 -5.780 -12.115 16.667 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -3.756 -12.700 18.247 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.660 -11.837 19.475 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.692 -13.324 18.817 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -5.555 -14.300 17.907 1.00 0.00 H new ATOM 867 N ASN A 56 -6.259 -9.359 18.168 1.00 0.00 N ATOM 868 CA ASN A 56 -7.282 -8.463 18.782 1.00 0.00 C ATOM 869 C ASN A 56 -8.388 -8.123 17.776 1.00 0.00 C ATOM 870 O ASN A 56 -9.478 -7.739 18.150 1.00 0.00 O ATOM 871 CB ASN A 56 -6.588 -7.173 19.233 1.00 0.00 C ATOM 872 CG ASN A 56 -7.440 -6.459 20.283 1.00 0.00 C ATOM 873 OD1 ASN A 56 -8.652 -6.456 20.201 1.00 0.00 O ATOM 874 ND2 ASN A 56 -6.850 -5.850 21.274 1.00 0.00 N ATOM 0 H ASN A 56 -5.410 -8.892 17.849 1.00 0.00 H new ATOM 0 HA ASN A 56 -7.740 -8.971 19.631 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -5.606 -7.404 19.646 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -6.428 -6.518 18.376 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -7.406 -5.370 21.982 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -5.832 -5.853 21.341 1.00 0.00 H new ATOM 881 N TYR A 57 -8.113 -8.235 16.505 1.00 0.00 N ATOM 882 CA TYR A 57 -9.138 -7.892 15.471 1.00 0.00 C ATOM 883 C TYR A 57 -9.824 -9.161 14.961 1.00 0.00 C ATOM 884 O TYR A 57 -10.781 -9.104 14.215 1.00 0.00 O ATOM 885 CB TYR A 57 -8.427 -7.182 14.321 1.00 0.00 C ATOM 886 CG TYR A 57 -7.397 -6.239 14.899 1.00 0.00 C ATOM 887 CD1 TYR A 57 -7.765 -4.967 15.359 1.00 0.00 C ATOM 888 CD2 TYR A 57 -6.070 -6.646 14.976 1.00 0.00 C ATOM 889 CE1 TYR A 57 -6.798 -4.109 15.892 1.00 0.00 C ATOM 890 CE2 TYR A 57 -5.097 -5.791 15.510 1.00 0.00 C ATOM 891 CZ TYR A 57 -5.463 -4.520 15.969 1.00 0.00 C ATOM 892 OH TYR A 57 -4.508 -3.674 16.495 1.00 0.00 O ATOM 0 H TYR A 57 -7.217 -8.551 16.134 1.00 0.00 H new ATOM 0 HA TYR A 57 -9.903 -7.245 15.901 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -7.948 -7.910 13.666 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.146 -6.631 13.714 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -8.796 -4.650 15.302 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -5.788 -7.627 14.622 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.082 -3.128 16.244 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -4.067 -6.112 15.567 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.948 -2.943 16.977 1.00 0.00 H new ATOM 902 N CYS A 58 -9.343 -10.304 15.356 1.00 0.00 N ATOM 903 CA CYS A 58 -9.964 -11.572 14.896 1.00 0.00 C ATOM 904 C CYS A 58 -11.420 -11.628 15.347 1.00 0.00 C ATOM 905 O CYS A 58 -11.724 -11.958 16.476 1.00 0.00 O ATOM 906 CB CYS A 58 -9.184 -12.747 15.477 1.00 0.00 C ATOM 907 SG CYS A 58 -7.496 -12.705 14.830 1.00 0.00 S ATOM 0 H CYS A 58 -8.544 -10.414 15.980 1.00 0.00 H new ATOM 0 HA CYS A 58 -9.936 -11.624 13.808 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -9.172 -12.691 16.565 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -9.666 -13.688 15.212 1.00 0.00 H new ATOM 912 N GLY A 59 -12.323 -11.304 14.464 1.00 0.00 N ATOM 913 CA GLY A 59 -13.769 -11.333 14.826 1.00 0.00 C ATOM 914 C GLY A 59 -14.288 -12.769 14.742 1.00 0.00 C ATOM 915 O GLY A 59 -14.977 -13.074 13.782 1.00 0.00 O ATOM 916 OXT GLY A 59 -13.988 -13.540 15.639 1.00 0.00 O ATOM 0 H GLY A 59 -12.122 -11.020 13.505 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -13.910 -10.943 15.834 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -14.336 -10.690 14.153 1.00 0.00 H new