USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 305 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 5 GLN : amide:sc=-0.00883 K(o=-0.0088,f=-0.8) USER MOD Single : A 8 THR OG1 : rot 126:sc= 0.225 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0605 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.00182 K(o=0.0018,f=-1.9) USER MOD Single : A 18 ASN : amide:sc= -0.128 K(o=-0.13,f=-2.5!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.0077) USER MOD Single : B 5 HIS : no HE2:sc= -17.1! C(o=-17!,f=-21!) USER MOD Single : B 9 SER OG : rot -101:sc= 0.662 USER MOD Single : B 10 HIS :FLIP no HD1:sc= -2.98! C(o=-5.3!,f=-3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 95:sc= -1.15! USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -4.763 3.982 0.525 1.00 0.00 N ATOM 30 CA VAL A 3 -5.352 4.803 -0.569 1.00 0.00 C ATOM 31 C VAL A 3 -5.178 6.285 -0.240 1.00 0.00 C ATOM 32 O VAL A 3 -4.403 6.982 -0.863 1.00 0.00 O ATOM 33 CB VAL A 3 -6.840 4.479 -0.707 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.319 4.871 -2.105 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.050 2.979 -0.499 1.00 0.00 C ATOM 0 HA VAL A 3 -4.846 4.577 -1.508 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.407 5.035 0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.380 4.640 -2.204 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.164 5.939 -2.256 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.755 4.313 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.110 2.743 -0.596 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.484 2.425 -1.248 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.706 2.698 0.496 1.00 0.00 H new ATOM 45 N GLU A 4 -5.892 6.774 0.736 1.00 0.00 N ATOM 46 CA GLU A 4 -5.760 8.211 1.101 1.00 0.00 C ATOM 47 C GLU A 4 -4.409 8.438 1.776 1.00 0.00 C ATOM 48 O GLU A 4 -3.900 9.539 1.814 1.00 0.00 O ATOM 49 CB GLU A 4 -6.887 8.602 2.060 1.00 0.00 C ATOM 50 CG GLU A 4 -7.984 9.333 1.284 1.00 0.00 C ATOM 51 CD GLU A 4 -7.758 10.843 1.379 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.603 11.330 2.487 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.742 11.486 0.342 1.00 0.00 O ATOM 0 H GLU A 4 -6.559 6.242 1.295 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.825 8.824 0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.296 7.713 2.539 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.499 9.242 2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.977 9.019 0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.963 9.075 1.688 1.00 0.00 H new ATOM 60 N GLN A 5 -3.823 7.404 2.308 1.00 0.00 N ATOM 61 CA GLN A 5 -2.503 7.559 2.980 1.00 0.00 C ATOM 62 C GLN A 5 -1.405 7.677 1.926 1.00 0.00 C ATOM 63 O GLN A 5 -0.415 8.360 2.114 1.00 0.00 O ATOM 64 CB GLN A 5 -2.233 6.342 3.864 1.00 0.00 C ATOM 65 CG GLN A 5 -0.916 6.541 4.617 1.00 0.00 C ATOM 66 CD GLN A 5 -0.879 5.625 5.841 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.610 4.657 5.912 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.053 5.892 6.815 1.00 0.00 N ATOM 0 H GLN A 5 -4.201 6.457 2.307 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.514 8.459 3.595 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.051 6.204 4.571 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.183 5.440 3.254 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.074 6.321 3.961 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.816 7.581 4.926 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.561 6.705 6.755 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.021 5.288 7.636 1.00 0.00 H new ATOM 77 N CYS A 6 -1.575 7.020 0.817 1.00 0.00 N ATOM 78 CA CYS A 6 -0.546 7.090 -0.258 1.00 0.00 C ATOM 79 C CYS A 6 -1.057 7.981 -1.384 1.00 0.00 C ATOM 80 O CYS A 6 -0.292 8.540 -2.145 1.00 0.00 O ATOM 81 CB CYS A 6 -0.273 5.687 -0.805 1.00 0.00 C ATOM 82 SG CYS A 6 -0.045 4.539 0.576 1.00 0.00 S ATOM 0 H CYS A 6 -2.384 6.435 0.606 1.00 0.00 H new ATOM 0 HA CYS A 6 0.377 7.503 0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.104 5.360 -1.431 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.616 5.697 -1.435 1.00 0.00 H new ATOM 87 N CYS A 7 -2.345 8.116 -1.501 1.00 0.00 N ATOM 88 CA CYS A 7 -2.906 8.966 -2.583 1.00 0.00 C ATOM 89 C CYS A 7 -3.012 10.417 -2.099 1.00 0.00 C ATOM 90 O CYS A 7 -2.643 11.338 -2.800 1.00 0.00 O ATOM 91 CB CYS A 7 -4.284 8.436 -2.980 1.00 0.00 C ATOM 92 SG CYS A 7 -4.771 9.176 -4.555 1.00 0.00 S ATOM 0 H CYS A 7 -3.035 7.674 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.249 8.935 -3.452 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.258 7.350 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.016 8.677 -2.209 1.00 0.00 H new ATOM 97 N THR A 8 -3.497 10.634 -0.905 1.00 0.00 N ATOM 98 CA THR A 8 -3.599 12.031 -0.393 1.00 0.00 C ATOM 99 C THR A 8 -2.251 12.426 0.225 1.00 0.00 C ATOM 100 O THR A 8 -1.849 13.572 0.195 1.00 0.00 O ATOM 101 CB THR A 8 -4.740 12.124 0.645 1.00 0.00 C ATOM 102 OG1 THR A 8 -5.443 13.344 0.452 1.00 0.00 O ATOM 103 CG2 THR A 8 -4.198 12.077 2.082 1.00 0.00 C ATOM 0 H THR A 8 -3.825 9.909 -0.266 1.00 0.00 H new ATOM 0 HA THR A 8 -3.831 12.719 -1.206 1.00 0.00 H new ATOM 0 HB THR A 8 -5.403 11.271 0.503 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.398 13.157 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.027 12.145 2.786 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.664 11.140 2.239 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.517 12.913 2.242 1.00 0.00 H new ATOM 111 N SER A 9 -1.552 11.470 0.773 1.00 0.00 N ATOM 112 CA SER A 9 -0.225 11.757 1.386 1.00 0.00 C ATOM 113 C SER A 9 0.777 10.718 0.873 1.00 0.00 C ATOM 114 O SER A 9 0.791 10.392 -0.297 1.00 0.00 O ATOM 115 CB SER A 9 -0.339 11.671 2.909 1.00 0.00 C ATOM 116 OG SER A 9 0.711 12.424 3.501 1.00 0.00 O ATOM 0 H SER A 9 -1.846 10.495 0.822 1.00 0.00 H new ATOM 0 HA SER A 9 0.111 12.758 1.117 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.306 12.054 3.235 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.283 10.631 3.231 1.00 0.00 H new ATOM 0 HG SER A 9 0.640 12.373 4.477 1.00 0.00 H new ATOM 122 N ILE A 10 1.607 10.177 1.725 1.00 0.00 N ATOM 123 CA ILE A 10 2.576 9.154 1.247 1.00 0.00 C ATOM 124 C ILE A 10 2.667 8.010 2.248 1.00 0.00 C ATOM 125 O ILE A 10 2.275 8.133 3.392 1.00 0.00 O ATOM 126 CB ILE A 10 3.974 9.751 1.101 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.955 10.930 0.137 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.912 8.687 0.564 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.004 12.217 0.946 1.00 0.00 C ATOM 0 H ILE A 10 1.655 10.397 2.720 1.00 0.00 H new ATOM 0 HA ILE A 10 2.221 8.796 0.281 1.00 0.00 H new ATOM 0 HB ILE A 10 4.313 10.099 2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.806 10.877 -0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.055 10.903 -0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.913 9.105 0.457 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.942 7.846 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.556 8.345 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.991 13.072 0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.139 12.264 1.607 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.917 12.238 1.541 1.00 0.00 H new ATOM 141 N CYS A 11 3.210 6.904 1.828 1.00 0.00 N ATOM 142 CA CYS A 11 3.362 5.753 2.756 1.00 0.00 C ATOM 143 C CYS A 11 4.670 5.031 2.455 1.00 0.00 C ATOM 144 O CYS A 11 5.322 5.282 1.463 1.00 0.00 O ATOM 145 CB CYS A 11 2.212 4.768 2.577 1.00 0.00 C ATOM 146 SG CYS A 11 1.957 4.460 0.814 1.00 0.00 S ATOM 0 H CYS A 11 3.555 6.747 0.881 1.00 0.00 H new ATOM 0 HA CYS A 11 3.360 6.129 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.435 3.834 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.302 5.169 3.023 1.00 0.00 H new ATOM 151 N SER A 12 5.042 4.122 3.302 1.00 0.00 N ATOM 152 CA SER A 12 6.297 3.356 3.077 1.00 0.00 C ATOM 153 C SER A 12 5.936 1.906 2.759 1.00 0.00 C ATOM 154 O SER A 12 5.032 1.345 3.343 1.00 0.00 O ATOM 155 CB SER A 12 7.162 3.398 4.338 1.00 0.00 C ATOM 156 OG SER A 12 6.695 2.422 5.258 1.00 0.00 O ATOM 0 H SER A 12 4.529 3.872 4.148 1.00 0.00 H new ATOM 0 HA SER A 12 6.853 3.795 2.248 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.205 3.207 4.085 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.120 4.389 4.789 1.00 0.00 H new ATOM 0 HG SER A 12 7.248 2.444 6.067 1.00 0.00 H new ATOM 162 N LEU A 13 6.625 1.295 1.835 1.00 0.00 N ATOM 163 CA LEU A 13 6.297 -0.115 1.495 1.00 0.00 C ATOM 164 C LEU A 13 6.136 -0.902 2.790 1.00 0.00 C ATOM 165 O LEU A 13 5.297 -1.774 2.904 1.00 0.00 O ATOM 166 CB LEU A 13 7.398 -0.715 0.600 1.00 0.00 C ATOM 167 CG LEU A 13 8.395 -1.555 1.413 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.286 -2.351 0.459 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.263 -0.632 2.264 1.00 0.00 C ATOM 0 H LEU A 13 7.393 1.707 1.306 1.00 0.00 H new ATOM 0 HA LEU A 13 5.363 -0.163 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.942 -1.336 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.930 0.088 0.089 1.00 0.00 H new ATOM 0 HG LEU A 13 7.849 -2.241 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.994 -2.947 1.035 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.668 -3.010 -0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.832 -1.664 -0.187 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.970 -1.228 2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.809 0.053 1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.630 -0.062 2.944 1.00 0.00 H new ATOM 181 N TYR A 14 6.915 -0.577 3.777 1.00 0.00 N ATOM 182 CA TYR A 14 6.782 -1.282 5.076 1.00 0.00 C ATOM 183 C TYR A 14 5.315 -1.210 5.480 1.00 0.00 C ATOM 184 O TYR A 14 4.724 -2.176 5.918 1.00 0.00 O ATOM 185 CB TYR A 14 7.646 -0.592 6.132 1.00 0.00 C ATOM 186 CG TYR A 14 8.217 -1.629 7.068 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.363 -2.528 7.719 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.598 -1.692 7.284 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.892 -3.492 8.588 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.129 -2.656 8.152 1.00 0.00 C ATOM 191 CZ TYR A 14 9.276 -3.556 8.804 1.00 0.00 C ATOM 192 OH TYR A 14 9.797 -4.505 9.659 1.00 0.00 O ATOM 0 H TYR A 14 7.636 0.144 3.742 1.00 0.00 H new ATOM 0 HA TYR A 14 7.110 -2.318 4.990 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.452 -0.036 5.652 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.050 0.129 6.691 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.297 -2.478 7.551 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.255 -0.998 6.782 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.234 -4.185 9.091 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.195 -2.705 8.318 1.00 0.00 H new ATOM 0 HH TYR A 14 10.772 -4.413 9.695 1.00 0.00 H new ATOM 202 N GLN A 15 4.721 -0.062 5.302 1.00 0.00 N ATOM 203 CA GLN A 15 3.282 0.099 5.635 1.00 0.00 C ATOM 204 C GLN A 15 2.468 -0.639 4.578 1.00 0.00 C ATOM 205 O GLN A 15 1.370 -1.098 4.820 1.00 0.00 O ATOM 206 CB GLN A 15 2.930 1.586 5.606 1.00 0.00 C ATOM 207 CG GLN A 15 3.545 2.286 6.819 1.00 0.00 C ATOM 208 CD GLN A 15 3.081 3.743 6.856 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.924 4.369 5.827 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.850 4.312 8.008 1.00 0.00 N ATOM 0 H GLN A 15 5.176 0.775 4.938 1.00 0.00 H new ATOM 0 HA GLN A 15 3.066 -0.303 6.625 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.300 2.039 4.686 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.847 1.713 5.611 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.249 1.776 7.736 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.633 2.241 6.766 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.982 3.786 8.872 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.538 5.282 8.044 1.00 0.00 H new ATOM 219 N LEU A 16 3.022 -0.762 3.409 1.00 0.00 N ATOM 220 CA LEU A 16 2.326 -1.477 2.314 1.00 0.00 C ATOM 221 C LEU A 16 2.423 -2.973 2.586 1.00 0.00 C ATOM 222 O LEU A 16 1.522 -3.732 2.286 1.00 0.00 O ATOM 223 CB LEU A 16 3.006 -1.133 0.980 1.00 0.00 C ATOM 224 CG LEU A 16 2.857 0.369 0.655 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.481 0.527 -0.817 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.759 1.015 1.511 1.00 0.00 C ATOM 0 H LEU A 16 3.940 -0.392 3.164 1.00 0.00 H new ATOM 0 HA LEU A 16 1.278 -1.181 2.261 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.063 -1.395 1.028 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.566 -1.728 0.179 1.00 0.00 H new ATOM 0 HG LEU A 16 3.806 0.861 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.374 1.586 -1.054 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.262 0.093 -1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.538 0.015 -1.009 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.677 2.073 1.260 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.807 0.521 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.012 0.911 2.566 1.00 0.00 H new ATOM 238 N GLU A 17 3.507 -3.400 3.174 1.00 0.00 N ATOM 239 CA GLU A 17 3.658 -4.843 3.488 1.00 0.00 C ATOM 240 C GLU A 17 2.609 -5.221 4.530 1.00 0.00 C ATOM 241 O GLU A 17 2.298 -6.379 4.726 1.00 0.00 O ATOM 242 CB GLU A 17 5.059 -5.106 4.046 1.00 0.00 C ATOM 243 CG GLU A 17 6.097 -4.898 2.942 1.00 0.00 C ATOM 244 CD GLU A 17 7.353 -5.712 3.263 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.280 -6.927 3.192 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.365 -5.105 3.573 1.00 0.00 O ATOM 0 H GLU A 17 4.292 -2.810 3.449 1.00 0.00 H new ATOM 0 HA GLU A 17 3.522 -5.439 2.586 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.261 -4.435 4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.123 -6.123 4.432 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.687 -5.206 1.980 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.348 -3.841 2.858 1.00 0.00 H new ATOM 253 N ASN A 18 2.057 -4.245 5.199 1.00 0.00 N ATOM 254 CA ASN A 18 1.020 -4.541 6.226 1.00 0.00 C ATOM 255 C ASN A 18 -0.303 -4.878 5.533 1.00 0.00 C ATOM 256 O ASN A 18 -1.277 -5.228 6.171 1.00 0.00 O ATOM 257 CB ASN A 18 0.826 -3.316 7.120 1.00 0.00 C ATOM 258 CG ASN A 18 0.177 -3.741 8.438 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.111 -4.915 8.744 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.309 -2.829 9.235 1.00 0.00 N ATOM 0 H ASN A 18 2.280 -3.257 5.078 1.00 0.00 H new ATOM 0 HA ASN A 18 1.340 -5.389 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.787 -2.838 7.313 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.200 -2.580 6.615 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.745 -3.101 10.116 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.253 -1.844 8.977 1.00 0.00 H new ATOM 267 N TYR A 19 -0.350 -4.769 4.232 1.00 0.00 N ATOM 268 CA TYR A 19 -1.613 -5.077 3.502 1.00 0.00 C ATOM 269 C TYR A 19 -1.523 -6.467 2.867 1.00 0.00 C ATOM 270 O TYR A 19 -2.413 -6.892 2.158 1.00 0.00 O ATOM 271 CB TYR A 19 -1.831 -4.033 2.406 1.00 0.00 C ATOM 272 CG TYR A 19 -2.214 -2.716 3.034 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.292 -2.023 3.830 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.495 -2.188 2.824 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.650 -0.802 4.415 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.853 -0.966 3.408 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.931 -0.273 4.204 1.00 0.00 C ATOM 278 OH TYR A 19 -3.284 0.931 4.780 1.00 0.00 O ATOM 0 H TYR A 19 0.432 -4.480 3.644 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.447 -5.057 4.203 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.923 -3.916 1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.614 -4.364 1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.305 -2.431 3.992 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.206 -2.723 2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.939 -0.268 5.029 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.840 -0.558 3.245 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.206 1.154 4.532 1.00 0.00 H new ATOM 288 N CYS A 20 -0.456 -7.178 3.109 1.00 0.00 N ATOM 289 CA CYS A 20 -0.319 -8.537 2.512 1.00 0.00 C ATOM 290 C CYS A 20 -1.553 -9.375 2.848 1.00 0.00 C ATOM 291 O CYS A 20 -2.219 -9.147 3.839 1.00 0.00 O ATOM 292 CB CYS A 20 0.930 -9.220 3.075 1.00 0.00 C ATOM 293 SG CYS A 20 2.394 -8.220 2.704 1.00 0.00 S ATOM 0 H CYS A 20 0.325 -6.878 3.693 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.228 -8.447 1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.830 -9.350 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.038 -10.215 2.643 1.00 0.00 H new ATOM 352 N ASN B 3 9.181 6.730 1.154 1.00 0.00 N ATOM 353 CA ASN B 3 7.742 7.083 1.053 1.00 0.00 C ATOM 354 C ASN B 3 7.404 7.339 -0.422 1.00 0.00 C ATOM 355 O ASN B 3 8.199 7.887 -1.160 1.00 0.00 O ATOM 356 CB ASN B 3 7.424 8.330 1.902 1.00 0.00 C ATOM 357 CG ASN B 3 8.480 8.512 2.997 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.293 9.412 2.929 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.500 7.691 4.011 1.00 0.00 N ATOM 0 HA ASN B 3 7.137 6.260 1.435 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.395 9.214 1.265 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.437 8.229 2.353 1.00 0.00 H new ATOM 0 HD21 ASN B 3 9.198 7.805 4.746 1.00 0.00 H new ATOM 0 HD22 ASN B 3 7.818 6.935 4.069 1.00 0.00 H new ATOM 366 N GLN B 4 6.240 6.937 -0.864 1.00 0.00 N ATOM 367 CA GLN B 4 5.870 7.150 -2.295 1.00 0.00 C ATOM 368 C GLN B 4 4.377 7.456 -2.411 1.00 0.00 C ATOM 369 O GLN B 4 3.551 6.813 -1.789 1.00 0.00 O ATOM 370 CB GLN B 4 6.179 5.882 -3.095 1.00 0.00 C ATOM 371 CG GLN B 4 6.777 6.264 -4.449 1.00 0.00 C ATOM 372 CD GLN B 4 8.299 6.127 -4.392 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.016 7.077 -4.640 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.828 4.978 -4.071 1.00 0.00 N ATOM 0 H GLN B 4 5.531 6.471 -0.297 1.00 0.00 H new ATOM 0 HA GLN B 4 6.444 7.990 -2.687 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.876 5.252 -2.543 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.269 5.300 -3.239 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.373 5.622 -5.231 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.503 7.288 -4.704 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.227 4.180 -3.863 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.842 4.878 -4.028 1.00 0.00 H new ATOM 383 N HIS B 5 4.024 8.432 -3.199 1.00 0.00 N ATOM 384 CA HIS B 5 2.585 8.779 -3.358 1.00 0.00 C ATOM 385 C HIS B 5 1.915 7.738 -4.256 1.00 0.00 C ATOM 386 O HIS B 5 2.311 7.535 -5.387 1.00 0.00 O ATOM 387 CB HIS B 5 2.463 10.156 -4.007 1.00 0.00 C ATOM 388 CG HIS B 5 2.508 11.228 -2.953 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.368 11.636 -2.295 1.00 0.00 N ATOM 390 CD2 HIS B 5 3.550 11.969 -2.467 1.00 0.00 C ATOM 391 CE1 HIS B 5 1.742 12.599 -1.440 1.00 0.00 C ATOM 392 NE2 HIS B 5 3.068 12.837 -1.510 1.00 0.00 N ATOM 0 H HIS B 5 4.671 9.005 -3.741 1.00 0.00 H new ATOM 0 HA HIS B 5 2.101 8.792 -2.381 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.273 10.303 -4.722 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.529 10.222 -4.565 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.424 11.276 -2.432 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.580 11.888 -2.781 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.066 13.119 -0.778 1.00 0.00 H new ATOM 400 N LEU B 6 0.909 7.073 -3.764 1.00 0.00 N ATOM 401 CA LEU B 6 0.223 6.043 -4.595 1.00 0.00 C ATOM 402 C LEU B 6 -1.293 6.243 -4.512 1.00 0.00 C ATOM 403 O LEU B 6 -1.793 6.897 -3.621 1.00 0.00 O ATOM 404 CB LEU B 6 0.593 4.652 -4.079 1.00 0.00 C ATOM 405 CG LEU B 6 2.112 4.468 -4.104 1.00 0.00 C ATOM 406 CD1 LEU B 6 2.459 3.084 -3.565 1.00 0.00 C ATOM 407 CD2 LEU B 6 2.625 4.579 -5.539 1.00 0.00 C ATOM 0 H LEU B 6 0.532 7.197 -2.824 1.00 0.00 H new ATOM 0 HA LEU B 6 0.538 6.139 -5.634 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.220 4.521 -3.063 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.116 3.889 -4.694 1.00 0.00 H new ATOM 0 HG LEU B 6 2.576 5.239 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.540 2.948 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.096 2.991 -2.541 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.988 2.323 -4.187 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.707 4.447 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.159 3.808 -6.153 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.375 5.561 -5.940 1.00 0.00 H new ATOM 419 N CYS B 7 -2.029 5.692 -5.442 1.00 0.00 N ATOM 420 CA CYS B 7 -3.511 5.865 -5.421 1.00 0.00 C ATOM 421 C CYS B 7 -4.211 4.565 -5.821 1.00 0.00 C ATOM 422 O CYS B 7 -4.854 3.918 -5.020 1.00 0.00 O ATOM 423 CB CYS B 7 -3.912 6.961 -6.413 1.00 0.00 C ATOM 424 SG CYS B 7 -3.327 8.569 -5.827 1.00 0.00 S ATOM 0 H CYS B 7 -1.668 5.131 -6.214 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.811 6.139 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.490 6.747 -7.395 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.996 6.979 -6.529 1.00 0.00 H new ATOM 429 N GLY B 8 -4.117 4.202 -7.065 1.00 0.00 N ATOM 430 CA GLY B 8 -4.806 2.963 -7.539 1.00 0.00 C ATOM 431 C GLY B 8 -3.797 1.913 -8.024 1.00 0.00 C ATOM 432 O GLY B 8 -3.246 1.163 -7.242 1.00 0.00 O ATOM 0 H GLY B 8 -3.593 4.707 -7.780 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.407 2.547 -6.730 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.491 3.213 -8.349 1.00 0.00 H new ATOM 436 N SER B 9 -3.565 1.841 -9.311 1.00 0.00 N ATOM 437 CA SER B 9 -2.610 0.828 -9.846 1.00 0.00 C ATOM 438 C SER B 9 -1.323 0.887 -9.044 1.00 0.00 C ATOM 439 O SER B 9 -0.895 -0.077 -8.446 1.00 0.00 O ATOM 440 CB SER B 9 -2.312 1.128 -11.315 1.00 0.00 C ATOM 441 OG SER B 9 -2.707 0.019 -12.111 1.00 0.00 O ATOM 0 H SER B 9 -3.997 2.441 -10.013 1.00 0.00 H new ATOM 0 HA SER B 9 -3.048 -0.167 -9.766 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.845 2.025 -11.630 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.249 1.326 -11.449 1.00 0.00 H new ATOM 0 HG SER B 9 -1.918 -0.513 -12.345 1.00 0.00 H new ATOM 447 N HIS B 10 -0.711 2.024 -9.026 1.00 0.00 N ATOM 448 CA HIS B 10 0.564 2.187 -8.263 1.00 0.00 C ATOM 449 C HIS B 10 0.363 1.904 -6.763 1.00 0.00 C ATOM 450 O HIS B 10 1.302 1.965 -5.995 1.00 0.00 O ATOM 451 CB HIS B 10 1.121 3.607 -8.428 1.00 0.00 C ATOM 452 CG HIS B 10 0.029 4.583 -8.781 1.00 0.00 C ATOM 453 ND1 HIS B 10 -1.279 4.661 -8.384 1.00 0.00 N flip ATOM 454 CD2 HIS B 10 0.258 5.627 -9.652 1.00 0.00 C flip ATOM 455 CE1 HIS B 10 -1.865 5.745 -9.004 1.00 0.00 C flip ATOM 456 NE2 HIS B 10 -0.896 6.299 -9.761 1.00 0.00 N flip ATOM 0 H HIS B 10 -1.034 2.862 -9.509 1.00 0.00 H new ATOM 0 HA HIS B 10 1.272 1.465 -8.670 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.607 3.920 -7.504 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.884 3.613 -9.207 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.188 5.858 -10.150 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -2.887 6.080 -8.904 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -1.025 7.126 -10.344 1.00 0.00 H new ATOM 464 N LEU B 11 -0.821 1.555 -6.334 1.00 0.00 N ATOM 465 CA LEU B 11 -1.017 1.234 -4.897 1.00 0.00 C ATOM 466 C LEU B 11 -1.060 -0.269 -4.808 1.00 0.00 C ATOM 467 O LEU B 11 -0.376 -0.897 -4.026 1.00 0.00 O ATOM 468 CB LEU B 11 -2.338 1.816 -4.390 1.00 0.00 C ATOM 469 CG LEU B 11 -2.061 3.078 -3.578 1.00 0.00 C ATOM 470 CD1 LEU B 11 -3.364 3.584 -2.968 1.00 0.00 C ATOM 471 CD2 LEU B 11 -1.082 2.743 -2.454 1.00 0.00 C ATOM 0 H LEU B 11 -1.655 1.480 -6.916 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.217 1.657 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.992 2.048 -5.231 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.858 1.082 -3.775 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.637 3.845 -4.226 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.168 4.486 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.074 3.812 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.783 2.817 -2.317 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.879 3.640 -1.869 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.516 1.980 -1.809 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.151 2.370 -2.881 1.00 0.00 H new ATOM 483 N VAL B 12 -1.835 -0.841 -5.667 1.00 0.00 N ATOM 484 CA VAL B 12 -1.921 -2.306 -5.730 1.00 0.00 C ATOM 485 C VAL B 12 -0.612 -2.779 -6.328 1.00 0.00 C ATOM 486 O VAL B 12 -0.061 -3.798 -5.962 1.00 0.00 O ATOM 487 CB VAL B 12 -3.084 -2.697 -6.640 1.00 0.00 C ATOM 488 CG1 VAL B 12 -4.279 -1.791 -6.354 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.670 -2.534 -8.108 1.00 0.00 C ATOM 0 H VAL B 12 -2.421 -0.345 -6.338 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.088 -2.750 -4.749 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.354 -3.736 -6.451 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -5.110 -2.069 -7.003 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.579 -1.903 -5.312 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -4.003 -0.754 -6.543 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.502 -2.814 -8.754 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.398 -1.495 -8.296 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.815 -3.177 -8.319 1.00 0.00 H new ATOM 499 N GLU B 13 -0.105 -2.003 -7.240 1.00 0.00 N ATOM 500 CA GLU B 13 1.179 -2.347 -7.868 1.00 0.00 C ATOM 501 C GLU B 13 2.240 -2.189 -6.791 1.00 0.00 C ATOM 502 O GLU B 13 3.195 -2.936 -6.712 1.00 0.00 O ATOM 503 CB GLU B 13 1.456 -1.405 -9.039 1.00 0.00 C ATOM 504 CG GLU B 13 0.466 -1.698 -10.168 1.00 0.00 C ATOM 505 CD GLU B 13 0.657 -0.680 -11.294 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.447 0.231 -11.113 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.012 -0.831 -12.318 1.00 0.00 O ATOM 0 H GLU B 13 -0.534 -1.140 -7.574 1.00 0.00 H new ATOM 0 HA GLU B 13 1.173 -3.363 -8.261 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.361 -0.368 -8.717 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.478 -1.537 -9.393 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.620 -2.708 -10.547 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.556 -1.651 -9.791 1.00 0.00 H new ATOM 514 N ALA B 14 2.035 -1.231 -5.930 1.00 0.00 N ATOM 515 CA ALA B 14 2.976 -1.015 -4.807 1.00 0.00 C ATOM 516 C ALA B 14 2.782 -2.164 -3.820 1.00 0.00 C ATOM 517 O ALA B 14 3.716 -2.842 -3.444 1.00 0.00 O ATOM 518 CB ALA B 14 2.649 0.313 -4.124 1.00 0.00 C ATOM 0 H ALA B 14 1.246 -0.585 -5.961 1.00 0.00 H new ATOM 0 HA ALA B 14 4.007 -0.984 -5.160 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.339 0.476 -3.296 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.746 1.126 -4.844 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.628 0.285 -3.744 1.00 0.00 H new ATOM 524 N LEU B 15 1.558 -2.399 -3.416 1.00 0.00 N ATOM 525 CA LEU B 15 1.287 -3.517 -2.473 1.00 0.00 C ATOM 526 C LEU B 15 1.735 -4.820 -3.119 1.00 0.00 C ATOM 527 O LEU B 15 2.260 -5.706 -2.477 1.00 0.00 O ATOM 528 CB LEU B 15 -0.216 -3.600 -2.179 1.00 0.00 C ATOM 529 CG LEU B 15 -0.714 -2.384 -1.372 1.00 0.00 C ATOM 530 CD1 LEU B 15 -1.607 -2.885 -0.242 1.00 0.00 C ATOM 531 CD2 LEU B 15 0.441 -1.598 -0.749 1.00 0.00 C ATOM 0 H LEU B 15 0.738 -1.863 -3.701 1.00 0.00 H new ATOM 0 HA LEU B 15 1.828 -3.346 -1.542 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.766 -3.662 -3.118 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.427 -4.514 -1.625 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.252 -1.725 -2.054 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.968 -2.037 0.340 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.456 -3.425 -0.661 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.036 -3.551 0.405 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.045 -0.750 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.001 -2.247 -0.076 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.101 -1.236 -1.537 1.00 0.00 H new ATOM 543 N TYR B 16 1.526 -4.943 -4.394 1.00 0.00 N ATOM 544 CA TYR B 16 1.939 -6.190 -5.088 1.00 0.00 C ATOM 545 C TYR B 16 3.461 -6.288 -5.082 1.00 0.00 C ATOM 546 O TYR B 16 4.026 -7.355 -5.219 1.00 0.00 O ATOM 547 CB TYR B 16 1.438 -6.175 -6.533 1.00 0.00 C ATOM 548 CG TYR B 16 2.054 -7.332 -7.277 1.00 0.00 C ATOM 549 CD1 TYR B 16 3.288 -7.174 -7.919 1.00 0.00 C ATOM 550 CD2 TYR B 16 1.396 -8.568 -7.316 1.00 0.00 C ATOM 551 CE1 TYR B 16 3.865 -8.250 -8.602 1.00 0.00 C ATOM 552 CE2 TYR B 16 1.972 -9.646 -7.998 1.00 0.00 C ATOM 553 CZ TYR B 16 3.207 -9.488 -8.643 1.00 0.00 C ATOM 554 OH TYR B 16 3.776 -10.550 -9.315 1.00 0.00 O ATOM 0 H TYR B 16 1.088 -4.237 -4.986 1.00 0.00 H new ATOM 0 HA TYR B 16 1.510 -7.048 -4.570 1.00 0.00 H new ATOM 0 HB2 TYR B 16 0.351 -6.249 -6.555 1.00 0.00 H new ATOM 0 HB3 TYR B 16 1.704 -5.234 -7.014 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.795 -6.221 -7.887 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.444 -8.689 -6.820 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.817 -8.127 -9.098 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.465 -10.599 -8.027 1.00 0.00 H new ATOM 0 HH TYR B 16 3.191 -11.333 -9.245 1.00 0.00 H new ATOM 564 N LEU B 17 4.130 -5.185 -4.921 1.00 0.00 N ATOM 565 CA LEU B 17 5.616 -5.219 -4.903 1.00 0.00 C ATOM 566 C LEU B 17 6.093 -5.257 -3.453 1.00 0.00 C ATOM 567 O LEU B 17 7.153 -5.766 -3.151 1.00 0.00 O ATOM 568 CB LEU B 17 6.166 -3.978 -5.610 1.00 0.00 C ATOM 569 CG LEU B 17 7.370 -4.363 -6.475 1.00 0.00 C ATOM 570 CD1 LEU B 17 7.009 -5.550 -7.370 1.00 0.00 C ATOM 571 CD2 LEU B 17 7.757 -3.175 -7.357 1.00 0.00 C ATOM 0 H LEU B 17 3.713 -4.262 -4.801 1.00 0.00 H new ATOM 0 HA LEU B 17 5.976 -6.106 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.391 -3.528 -6.230 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.460 -3.230 -4.874 1.00 0.00 H new ATOM 0 HG LEU B 17 8.203 -4.636 -5.828 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.870 -5.819 -7.983 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.725 -6.400 -6.750 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.174 -5.278 -8.016 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.614 -3.444 -7.975 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.917 -2.909 -7.998 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.017 -2.324 -6.728 1.00 0.00 H new ATOM 583 N VAL B 18 5.307 -4.742 -2.548 1.00 0.00 N ATOM 584 CA VAL B 18 5.709 -4.774 -1.119 1.00 0.00 C ATOM 585 C VAL B 18 5.418 -6.168 -0.568 1.00 0.00 C ATOM 586 O VAL B 18 6.188 -6.730 0.185 1.00 0.00 O ATOM 587 CB VAL B 18 4.916 -3.727 -0.330 1.00 0.00 C ATOM 588 CG1 VAL B 18 4.803 -2.441 -1.150 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.513 -4.257 -0.025 1.00 0.00 C ATOM 0 H VAL B 18 4.407 -4.302 -2.738 1.00 0.00 H new ATOM 0 HA VAL B 18 6.771 -4.548 -1.025 1.00 0.00 H new ATOM 0 HB VAL B 18 5.436 -3.520 0.606 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.238 -1.698 -0.586 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.800 -2.055 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.289 -2.652 -2.088 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.955 -3.507 0.536 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.994 -4.472 -0.959 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.589 -5.170 0.566 1.00 0.00 H new ATOM 599 N CYS B 19 4.303 -6.727 -0.947 1.00 0.00 N ATOM 600 CA CYS B 19 3.943 -8.086 -0.459 1.00 0.00 C ATOM 601 C CYS B 19 4.433 -9.132 -1.460 1.00 0.00 C ATOM 602 O CYS B 19 4.490 -10.310 -1.167 1.00 0.00 O ATOM 603 CB CYS B 19 2.424 -8.188 -0.319 1.00 0.00 C ATOM 604 SG CYS B 19 1.879 -7.157 1.063 1.00 0.00 S ATOM 0 H CYS B 19 3.624 -6.299 -1.576 1.00 0.00 H new ATOM 0 HA CYS B 19 4.411 -8.262 0.509 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.940 -7.865 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.132 -9.225 -0.151 1.00 0.00 H new ATOM 609 N GLY B 20 4.786 -8.712 -2.644 1.00 0.00 N ATOM 610 CA GLY B 20 5.271 -9.683 -3.664 1.00 0.00 C ATOM 611 C GLY B 20 4.092 -10.505 -4.187 1.00 0.00 C ATOM 612 O GLY B 20 2.994 -10.008 -4.338 1.00 0.00 O ATOM 0 H GLY B 20 4.759 -7.739 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.752 -9.153 -4.486 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.022 -10.341 -3.227 1.00 0.00 H new ATOM 616 N GLU B 21 4.311 -11.759 -4.466 1.00 0.00 N ATOM 617 CA GLU B 21 3.204 -12.611 -4.981 1.00 0.00 C ATOM 618 C GLU B 21 2.193 -12.869 -3.860 1.00 0.00 C ATOM 619 O GLU B 21 1.082 -13.298 -4.101 1.00 0.00 O ATOM 620 CB GLU B 21 3.774 -13.943 -5.474 1.00 0.00 C ATOM 621 CG GLU B 21 4.313 -13.770 -6.896 1.00 0.00 C ATOM 622 CD GLU B 21 5.841 -13.716 -6.859 1.00 0.00 C ATOM 623 OE1 GLU B 21 6.370 -12.674 -6.506 1.00 0.00 O ATOM 624 OE2 GLU B 21 6.458 -14.718 -7.184 1.00 0.00 O ATOM 0 H GLU B 21 5.209 -12.231 -4.360 1.00 0.00 H new ATOM 0 HA GLU B 21 2.706 -12.102 -5.806 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.570 -14.279 -4.810 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.000 -14.711 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.983 -14.597 -7.525 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.917 -12.856 -7.338 1.00 0.00 H new ATOM 631 N ARG B 22 2.568 -12.609 -2.638 1.00 0.00 N ATOM 632 CA ARG B 22 1.626 -12.837 -1.507 1.00 0.00 C ATOM 633 C ARG B 22 0.325 -12.078 -1.772 1.00 0.00 C ATOM 634 O ARG B 22 -0.707 -12.371 -1.200 1.00 0.00 O ATOM 635 CB ARG B 22 2.256 -12.333 -0.207 1.00 0.00 C ATOM 636 CG ARG B 22 2.505 -13.515 0.732 1.00 0.00 C ATOM 637 CD ARG B 22 4.010 -13.761 0.855 1.00 0.00 C ATOM 638 NE ARG B 22 4.249 -15.172 1.272 1.00 0.00 N ATOM 639 CZ ARG B 22 3.882 -16.153 0.494 1.00 0.00 C ATOM 640 NH1 ARG B 22 4.208 -16.140 -0.769 1.00 0.00 N ATOM 641 NH2 ARG B 22 3.190 -17.147 0.980 1.00 0.00 N ATOM 0 H ARG B 22 3.485 -12.249 -2.374 1.00 0.00 H new ATOM 0 HA ARG B 22 1.415 -13.903 -1.417 1.00 0.00 H new ATOM 0 HB2 ARG B 22 3.194 -11.820 -0.420 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.598 -11.608 0.271 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.078 -13.310 1.714 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.010 -14.408 0.349 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.501 -13.564 -0.098 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.443 -13.076 1.584 1.00 0.00 H new ATOM 0 HE ARG B 22 4.699 -15.371 2.165 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.750 -15.363 -1.148 1.00 0.00 H new ATOM 0 HH12 ARG B 22 3.921 -16.907 -1.378 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.936 -17.157 1.968 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.903 -17.914 0.372 1.00 0.00 H new ATOM 655 N GLY B 23 0.368 -11.104 -2.637 1.00 0.00 N ATOM 656 CA GLY B 23 -0.861 -10.321 -2.946 1.00 0.00 C ATOM 657 C GLY B 23 -1.286 -9.526 -1.709 1.00 0.00 C ATOM 658 O GLY B 23 -0.605 -9.517 -0.703 1.00 0.00 O ATOM 0 H GLY B 23 1.204 -10.815 -3.145 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.673 -9.644 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -1.664 -10.991 -3.254 1.00 0.00 H new ATOM 662 N PHE B 24 -2.401 -8.849 -1.778 1.00 0.00 N ATOM 663 CA PHE B 24 -2.859 -8.046 -0.608 1.00 0.00 C ATOM 664 C PHE B 24 -4.365 -7.798 -0.712 1.00 0.00 C ATOM 665 O PHE B 24 -4.998 -8.152 -1.687 1.00 0.00 O ATOM 666 CB PHE B 24 -2.129 -6.702 -0.609 1.00 0.00 C ATOM 667 CG PHE B 24 -2.046 -6.189 -2.025 1.00 0.00 C ATOM 668 CD1 PHE B 24 -1.119 -6.745 -2.916 1.00 0.00 C ATOM 669 CD2 PHE B 24 -2.898 -5.160 -2.454 1.00 0.00 C ATOM 670 CE1 PHE B 24 -1.043 -6.275 -4.232 1.00 0.00 C ATOM 671 CE2 PHE B 24 -2.821 -4.692 -3.773 1.00 0.00 C ATOM 672 CZ PHE B 24 -1.894 -5.249 -4.662 1.00 0.00 C ATOM 0 H PHE B 24 -3.014 -8.817 -2.593 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.643 -8.588 0.313 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.658 -5.986 0.020 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.129 -6.816 -0.191 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.462 -7.537 -2.587 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.613 -4.729 -1.768 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.327 -6.704 -4.917 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.478 -3.901 -4.104 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.835 -4.888 -5.678 1.00 0.00 H new ATOM 682 N PHE B 25 -4.942 -7.182 0.285 1.00 0.00 N ATOM 683 CA PHE B 25 -6.404 -6.899 0.242 1.00 0.00 C ATOM 684 C PHE B 25 -6.617 -5.399 0.033 1.00 0.00 C ATOM 685 O PHE B 25 -7.319 -4.749 0.782 1.00 0.00 O ATOM 686 CB PHE B 25 -7.050 -7.329 1.561 1.00 0.00 C ATOM 687 CG PHE B 25 -8.540 -7.469 1.367 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.043 -8.428 0.477 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.421 -6.640 2.074 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.426 -8.558 0.295 1.00 0.00 C ATOM 691 CE2 PHE B 25 -10.804 -6.770 1.892 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.307 -7.729 1.002 1.00 0.00 C ATOM 0 H PHE B 25 -4.463 -6.863 1.127 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.861 -7.453 -0.578 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.625 -8.276 1.895 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.841 -6.594 2.338 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.364 -9.067 -0.069 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.034 -5.901 2.759 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.813 -9.297 -0.390 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.483 -6.131 2.438 1.00 0.00 H new ATOM 0 HZ PHE B 25 -12.373 -7.829 0.861 1.00 0.00 H new ATOM 702 N TYR B 26 -6.009 -4.845 -0.982 1.00 0.00 N ATOM 703 CA TYR B 26 -6.162 -3.387 -1.251 1.00 0.00 C ATOM 704 C TYR B 26 -7.617 -2.967 -1.037 1.00 0.00 C ATOM 705 O TYR B 26 -8.513 -3.422 -1.719 1.00 0.00 O ATOM 706 CB TYR B 26 -5.754 -3.098 -2.696 1.00 0.00 C ATOM 707 CG TYR B 26 -5.869 -1.619 -2.973 1.00 0.00 C ATOM 708 CD1 TYR B 26 -4.981 -0.720 -2.368 1.00 0.00 C ATOM 709 CD2 TYR B 26 -6.862 -1.146 -3.840 1.00 0.00 C ATOM 710 CE1 TYR B 26 -5.088 0.653 -2.628 1.00 0.00 C ATOM 711 CE2 TYR B 26 -6.969 0.226 -4.101 1.00 0.00 C ATOM 712 CZ TYR B 26 -6.082 1.126 -3.496 1.00 0.00 C ATOM 713 OH TYR B 26 -6.187 2.478 -3.753 1.00 0.00 O ATOM 0 H TYR B 26 -5.410 -5.344 -1.640 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.526 -2.824 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.731 -3.431 -2.868 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.391 -3.657 -3.382 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.214 -1.085 -1.701 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.545 -1.839 -4.307 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.405 1.346 -2.160 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.736 0.590 -4.769 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.694 2.695 -4.572 1.00 0.00 H new