USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 215 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 123:sc= 1.21 (180deg=0.00352) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 22.091 27.674 20.708 1.00 0.00 N ATOM 34 CA CYS A 3 21.957 28.124 22.101 1.00 0.00 C ATOM 35 C CYS A 3 20.560 27.827 22.692 1.00 0.00 C ATOM 36 O CYS A 3 19.551 28.261 22.131 1.00 0.00 O ATOM 37 CB CYS A 3 22.181 29.647 22.126 1.00 0.00 C ATOM 38 SG CYS A 3 23.823 30.254 22.541 1.00 0.00 S ATOM 0 HA CYS A 3 22.689 27.586 22.703 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.919 30.039 21.143 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.477 30.076 22.839 1.00 0.00 H new ATOM 43 N ASN A 4 20.485 27.224 23.883 1.00 0.00 N ATOM 44 CA ASN A 4 19.241 27.073 24.656 1.00 0.00 C ATOM 45 C ASN A 4 19.016 28.281 25.582 1.00 0.00 C ATOM 46 O ASN A 4 19.129 28.181 26.807 1.00 0.00 O ATOM 47 CB ASN A 4 19.246 25.746 25.433 1.00 0.00 C ATOM 48 CG ASN A 4 19.097 24.535 24.540 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.066 23.866 24.207 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.886 24.196 24.169 1.00 0.00 N ATOM 0 H ASN A 4 21.298 26.820 24.347 1.00 0.00 H new ATOM 0 HA ASN A 4 18.402 27.043 23.960 1.00 0.00 H new ATOM 0 HB2 ASN A 4 20.177 25.664 25.994 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.435 25.755 26.161 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.742 23.365 23.595 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.088 24.763 24.454 1.00 0.00 H new ATOM 57 N LEU A 5 18.723 29.445 24.992 1.00 0.00 N ATOM 58 CA LEU A 5 18.635 30.721 25.704 1.00 0.00 C ATOM 59 C LEU A 5 17.642 30.678 26.879 1.00 0.00 C ATOM 60 O LEU A 5 18.002 31.089 27.980 1.00 0.00 O ATOM 61 CB LEU A 5 18.329 31.812 24.658 1.00 0.00 C ATOM 62 CG LEU A 5 18.231 33.273 25.140 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.913 33.599 25.846 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.411 33.687 26.026 1.00 0.00 C ATOM 0 H LEU A 5 18.538 29.526 23.992 1.00 0.00 H new ATOM 0 HA LEU A 5 19.583 30.953 26.189 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.102 31.765 23.891 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.386 31.556 24.175 1.00 0.00 H new ATOM 0 HG LEU A 5 18.266 33.860 24.222 1.00 0.00 H new ATOM 0 HD11 LEU A 5 16.916 34.644 26.157 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.082 33.426 25.163 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.802 32.960 26.722 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.287 34.725 26.335 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.446 33.048 26.908 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.340 33.583 25.466 1.00 0.00 H new ATOM 76 N ARG A 6 16.431 30.131 26.696 1.00 0.00 N ATOM 77 CA ARG A 6 15.436 30.040 27.783 1.00 0.00 C ATOM 78 C ARG A 6 15.913 29.147 28.932 1.00 0.00 C ATOM 79 O ARG A 6 15.806 29.554 30.086 1.00 0.00 O ATOM 80 CB ARG A 6 14.059 29.615 27.237 1.00 0.00 C ATOM 81 CG ARG A 6 12.959 29.849 28.290 1.00 0.00 C ATOM 82 CD ARG A 6 11.532 29.784 27.725 1.00 0.00 C ATOM 83 NE ARG A 6 11.143 28.430 27.284 1.00 0.00 N ATOM 84 CZ ARG A 6 10.662 27.463 28.044 1.00 0.00 C ATOM 85 NH1 ARG A 6 10.458 27.627 29.316 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 10.377 26.295 27.548 1.00 0.00 N ATOM 0 H ARG A 6 16.114 29.744 25.807 1.00 0.00 H new ATOM 0 HA ARG A 6 15.321 31.037 28.208 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.830 30.180 26.333 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.083 28.562 26.957 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.061 29.104 29.079 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.113 30.825 28.751 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.831 30.127 28.486 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.450 30.471 26.883 1.00 0.00 H new ATOM 0 HE ARG A 6 11.257 28.220 26.292 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.670 28.523 29.755 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.085 26.860 29.876 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.524 26.113 26.555 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.006 25.561 28.152 1.00 0.00 H new ATOM 100 N ARG A 7 16.500 27.975 28.650 1.00 0.00 N ATOM 101 CA ARG A 7 17.073 27.105 29.704 1.00 0.00 C ATOM 102 C ARG A 7 18.182 27.811 30.489 1.00 0.00 C ATOM 103 O ARG A 7 18.217 27.721 31.715 1.00 0.00 O ATOM 104 CB ARG A 7 17.622 25.786 29.135 1.00 0.00 C ATOM 105 CG ARG A 7 16.567 24.977 28.376 1.00 0.00 C ATOM 106 CD ARG A 7 17.079 23.563 28.076 1.00 0.00 C ATOM 107 NE ARG A 7 16.193 22.902 27.113 1.00 0.00 N ATOM 108 CZ ARG A 7 16.407 21.789 26.446 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.360 20.953 26.741 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.641 21.530 25.436 1.00 0.00 N ATOM 0 H ARG A 7 16.594 27.603 27.705 1.00 0.00 H new ATOM 0 HA ARG A 7 16.248 26.879 30.379 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.455 26.004 28.467 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.018 25.181 29.951 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.652 24.920 28.966 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.315 25.483 27.444 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.092 23.611 27.677 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.127 22.982 28.997 1.00 0.00 H new ATOM 0 HE ARG A 7 15.300 23.363 26.939 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.985 21.148 27.523 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.482 20.103 26.190 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.899 22.180 25.179 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.780 20.675 24.897 1.00 0.00 H new ATOM 124 N CYS A 8 19.048 28.530 29.775 1.00 0.00 N ATOM 125 CA CYS A 8 20.143 29.318 30.331 1.00 0.00 C ATOM 126 C CYS A 8 19.641 30.459 31.238 1.00 0.00 C ATOM 127 O CYS A 8 20.100 30.572 32.372 1.00 0.00 O ATOM 128 CB CYS A 8 20.967 29.839 29.152 1.00 0.00 C ATOM 129 SG CYS A 8 22.370 30.910 29.548 1.00 0.00 S ATOM 0 H CYS A 8 19.003 28.580 28.757 1.00 0.00 H new ATOM 0 HA CYS A 8 20.761 28.696 30.979 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.341 28.981 28.594 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.299 30.386 28.486 1.00 0.00 H new ATOM 134 N GLU A 9 18.653 31.247 30.799 1.00 0.00 N ATOM 135 CA GLU A 9 18.011 32.287 31.618 1.00 0.00 C ATOM 136 C GLU A 9 17.425 31.711 32.916 1.00 0.00 C ATOM 137 O GLU A 9 17.806 32.145 34.000 1.00 0.00 O ATOM 138 CB GLU A 9 16.923 33.005 30.797 1.00 0.00 C ATOM 139 CG GLU A 9 17.484 34.107 29.883 1.00 0.00 C ATOM 140 CD GLU A 9 17.479 35.477 30.563 1.00 0.00 C ATOM 141 OE1 GLU A 9 16.973 36.463 29.968 1.00 0.00 O ATOM 142 OE2 GLU A 9 17.928 35.579 31.723 1.00 0.00 O1- ATOM 0 H GLU A 9 18.271 31.182 29.855 1.00 0.00 H new ATOM 0 HA GLU A 9 18.775 33.009 31.905 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.393 32.272 30.189 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.193 33.443 31.478 1.00 0.00 H new ATOM 0 HG2 GLU A 9 18.503 33.851 29.591 1.00 0.00 H new ATOM 0 HG3 GLU A 9 16.893 34.155 28.968 1.00 0.00 H new ATOM 149 N LEU A 10 16.576 30.678 32.840 1.00 0.00 N ATOM 150 CA LEU A 10 15.971 30.035 34.024 1.00 0.00 C ATOM 151 C LEU A 10 17.027 29.474 34.983 1.00 0.00 C ATOM 152 O LEU A 10 16.864 29.527 36.206 1.00 0.00 O ATOM 153 CB LEU A 10 15.052 28.886 33.568 1.00 0.00 C ATOM 154 CG LEU A 10 13.888 29.332 32.671 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.273 28.119 31.971 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.802 30.059 33.459 1.00 0.00 C ATOM 0 H LEU A 10 16.286 30.260 31.956 1.00 0.00 H new ATOM 0 HA LEU A 10 15.404 30.799 34.557 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.649 28.149 33.031 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.647 28.387 34.449 1.00 0.00 H new ATOM 0 HG LEU A 10 14.295 30.026 31.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.448 28.444 31.337 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.030 27.630 31.359 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.902 27.417 32.718 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.999 30.356 32.784 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.404 29.396 34.227 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.226 30.946 33.930 1.00 0.00 H new ATOM 168 N SER A 11 18.109 28.941 34.416 1.00 0.00 N ATOM 169 CA SER A 11 19.267 28.414 35.151 1.00 0.00 C ATOM 170 C SER A 11 20.020 29.509 35.921 1.00 0.00 C ATOM 171 O SER A 11 20.229 29.374 37.129 1.00 0.00 O ATOM 172 CB SER A 11 20.198 27.656 34.193 1.00 0.00 C ATOM 173 OG SER A 11 21.290 27.072 34.878 1.00 0.00 O ATOM 0 H SER A 11 18.211 28.860 33.404 1.00 0.00 H new ATOM 0 HA SER A 11 18.895 27.717 35.902 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.634 26.879 33.677 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.570 28.340 33.430 1.00 0.00 H new ATOM 0 HG SER A 11 21.861 26.597 34.239 1.00 0.00 H new ATOM 179 N CYS A 12 20.376 30.617 35.265 1.00 0.00 N ATOM 180 CA CYS A 12 21.069 31.753 35.884 1.00 0.00 C ATOM 181 C CYS A 12 20.174 32.505 36.890 1.00 0.00 C ATOM 182 O CYS A 12 20.631 32.905 37.965 1.00 0.00 O ATOM 183 CB CYS A 12 21.559 32.701 34.780 1.00 0.00 C ATOM 184 SG CYS A 12 22.698 31.987 33.557 1.00 0.00 S ATOM 0 H CYS A 12 20.188 30.753 34.272 1.00 0.00 H new ATOM 0 HA CYS A 12 21.918 31.370 36.450 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.689 33.090 34.251 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.052 33.551 35.252 1.00 0.00 H new ATOM 189 N ARG A 13 18.878 32.655 36.598 1.00 0.00 N ATOM 190 CA ARG A 13 17.902 33.360 37.453 1.00 0.00 C ATOM 191 C ARG A 13 17.650 32.669 38.797 1.00 0.00 C ATOM 192 O ARG A 13 17.272 33.331 39.770 1.00 0.00 O ATOM 193 CB ARG A 13 16.604 33.553 36.653 1.00 0.00 C ATOM 194 CG ARG A 13 16.776 34.629 35.565 1.00 0.00 C ATOM 195 CD ARG A 13 15.597 34.577 34.592 1.00 0.00 C ATOM 196 NE ARG A 13 15.736 35.576 33.518 1.00 0.00 N ATOM 197 CZ ARG A 13 14.797 36.377 33.054 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.617 36.491 33.605 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 15.028 37.077 31.983 1.00 0.00 N ATOM 0 H ARG A 13 18.464 32.284 35.743 1.00 0.00 H new ATOM 0 HA ARG A 13 18.322 34.329 37.721 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.314 32.609 36.192 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.797 33.840 37.327 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.837 35.616 36.024 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.710 34.469 35.027 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.528 33.580 34.156 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.668 34.752 35.135 1.00 0.00 H new ATOM 0 HE ARG A 13 16.657 35.657 33.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.387 35.945 34.435 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.927 37.126 33.205 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.929 37.003 31.510 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.308 37.700 31.616 1.00 0.00 H new ATOM 213 N SER A 14 17.917 31.364 38.882 1.00 0.00 N ATOM 214 CA SER A 14 17.954 30.622 40.145 1.00 0.00 C ATOM 215 C SER A 14 19.106 31.109 41.048 1.00 0.00 C ATOM 216 O SER A 14 18.926 31.259 42.260 1.00 0.00 O ATOM 217 CB SER A 14 18.072 29.123 39.842 1.00 0.00 C ATOM 218 OG SER A 14 18.019 28.354 41.028 1.00 0.00 O ATOM 0 H SER A 14 18.116 30.785 38.066 1.00 0.00 H new ATOM 0 HA SER A 14 17.030 30.802 40.694 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.266 28.820 39.173 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.009 28.928 39.321 1.00 0.00 H new ATOM 0 HG SER A 14 18.095 27.403 40.805 1.00 0.00 H new ATOM 224 N LEU A 15 20.259 31.456 40.457 1.00 0.00 N ATOM 225 CA LEU A 15 21.429 32.011 41.155 1.00 0.00 C ATOM 226 C LEU A 15 21.206 33.487 41.529 1.00 0.00 C ATOM 227 O LEU A 15 21.500 33.888 42.657 1.00 0.00 O ATOM 228 CB LEU A 15 22.702 31.871 40.288 1.00 0.00 C ATOM 229 CG LEU A 15 22.924 30.511 39.598 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.212 30.543 38.777 1.00 0.00 C ATOM 231 CD2 LEU A 15 23.001 29.354 40.592 1.00 0.00 C ATOM 0 H LEU A 15 20.408 31.356 39.453 1.00 0.00 H new ATOM 0 HA LEU A 15 21.565 31.441 42.074 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.676 32.643 39.519 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.567 32.078 40.918 1.00 0.00 H new ATOM 0 HG LEU A 15 22.062 30.343 38.952 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.359 29.577 38.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.140 31.322 38.018 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.057 30.753 39.433 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.158 28.420 40.052 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.830 29.520 41.280 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.069 29.295 41.155 1.00 0.00 H new ATOM 243 N GLY A 16 20.641 34.272 40.597 1.00 0.00 N ATOM 244 CA GLY A 16 20.211 35.661 40.817 1.00 0.00 C ATOM 245 C GLY A 16 20.455 36.650 39.664 1.00 0.00 C ATOM 246 O GLY A 16 20.279 37.853 39.869 1.00 0.00 O ATOM 0 H GLY A 16 20.467 33.949 39.645 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.144 35.656 41.041 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.721 36.039 41.703 1.00 0.00 H new ATOM 250 N LEU A 17 20.858 36.188 38.476 1.00 0.00 N ATOM 251 CA LEU A 17 21.247 37.024 37.325 1.00 0.00 C ATOM 252 C LEU A 17 20.763 36.431 35.981 1.00 0.00 C ATOM 253 O LEU A 17 20.234 35.323 35.960 1.00 0.00 O ATOM 254 CB LEU A 17 22.766 37.308 37.393 1.00 0.00 C ATOM 255 CG LEU A 17 23.732 36.197 36.929 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.177 36.684 37.067 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.615 34.907 37.747 1.00 0.00 C ATOM 0 H LEU A 17 20.926 35.190 38.278 1.00 0.00 H new ATOM 0 HA LEU A 17 20.738 37.986 37.381 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.967 38.197 36.794 1.00 0.00 H new ATOM 0 HB3 LEU A 17 23.014 37.556 38.425 1.00 0.00 H new ATOM 0 HG LEU A 17 23.462 35.978 35.896 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.858 35.899 36.739 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.322 37.571 36.451 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.380 36.929 38.109 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.322 34.170 37.367 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.838 35.118 38.793 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.602 34.514 37.664 1.00 0.00 H new ATOM 269 N LEU A 18 20.895 37.166 34.873 1.00 0.00 N ATOM 270 CA LEU A 18 20.411 36.739 33.548 1.00 0.00 C ATOM 271 C LEU A 18 21.325 35.698 32.887 1.00 0.00 C ATOM 272 O LEU A 18 22.480 35.523 33.275 1.00 0.00 O ATOM 273 CB LEU A 18 20.314 37.939 32.586 1.00 0.00 C ATOM 274 CG LEU A 18 19.364 39.065 33.014 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.766 40.369 32.326 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.922 38.736 32.632 1.00 0.00 C ATOM 0 H LEU A 18 21.344 38.082 34.866 1.00 0.00 H new ATOM 0 HA LEU A 18 19.431 36.295 33.725 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.311 38.360 32.459 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.996 37.573 31.610 1.00 0.00 H new ATOM 0 HG LEU A 18 19.432 39.171 34.097 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.089 41.166 32.633 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.786 40.630 32.609 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.711 40.242 31.245 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.268 39.549 32.946 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.852 38.610 31.552 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.616 37.813 33.126 1.00 0.00 H new ATOM 288 N GLY A 19 20.821 35.074 31.823 1.00 0.00 N ATOM 289 CA GLY A 19 21.585 34.235 30.889 1.00 0.00 C ATOM 290 C GLY A 19 21.570 34.827 29.473 1.00 0.00 C ATOM 291 O GLY A 19 20.508 35.216 28.993 1.00 0.00 O ATOM 0 H GLY A 19 19.834 35.139 31.575 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.614 34.143 31.237 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.164 33.230 30.870 1.00 0.00 H new ATOM 295 N LYS A 20 22.724 34.921 28.789 1.00 0.00 N ATOM 296 CA LYS A 20 22.829 35.465 27.411 1.00 0.00 C ATOM 297 C LYS A 20 23.766 34.640 26.518 1.00 0.00 C ATOM 298 O LYS A 20 24.808 34.161 26.975 1.00 0.00 O ATOM 299 CB LYS A 20 23.226 36.962 27.426 1.00 0.00 C ATOM 300 CG LYS A 20 22.298 37.891 28.236 1.00 0.00 C ATOM 301 CD LYS A 20 20.881 38.025 27.652 1.00 0.00 C ATOM 302 CE LYS A 20 19.852 38.195 28.772 1.00 0.00 C ATOM 303 NZ LYS A 20 18.469 38.061 28.270 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.620 34.621 29.174 1.00 0.00 H new ATOM 0 HA LYS A 20 21.836 35.387 26.967 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.236 37.047 27.827 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.261 37.320 26.397 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.225 37.515 29.256 1.00 0.00 H new ATOM 0 HG3 LYS A 20 22.751 38.881 28.293 1.00 0.00 H new ATOM 0 HD2 LYS A 20 20.839 38.881 26.979 1.00 0.00 H new ATOM 0 HD3 LYS A 20 20.640 37.142 27.060 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.031 37.450 29.547 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.977 39.173 29.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.982 37.304 28.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 17.961 38.958 28.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.489 37.826 27.257 1.00 0.00 H new ATOM 317 N CYS A 21 23.375 34.451 25.256 1.00 0.00 N ATOM 318 CA CYS A 21 24.042 33.561 24.292 1.00 0.00 C ATOM 319 C CYS A 21 25.261 34.198 23.598 1.00 0.00 C ATOM 320 O CYS A 21 25.196 35.344 23.139 1.00 0.00 O ATOM 321 CB CYS A 21 23.024 33.128 23.229 1.00 0.00 C ATOM 322 SG CYS A 21 23.718 32.163 21.859 1.00 0.00 S ATOM 0 H CYS A 21 22.563 34.925 24.861 1.00 0.00 H new ATOM 0 HA CYS A 21 24.419 32.709 24.858 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.244 32.539 23.712 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.545 34.018 22.822 1.00 0.00 H new ATOM 327 N ILE A 22 26.326 33.416 23.427 1.00 0.00 N ATOM 328 CA ILE A 22 27.526 33.731 22.647 1.00 0.00 C ATOM 329 C ILE A 22 27.772 32.556 21.678 1.00 0.00 C ATOM 330 O ILE A 22 28.229 31.482 22.073 1.00 0.00 O ATOM 331 CB ILE A 22 28.724 34.010 23.591 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.430 35.201 24.535 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.003 34.285 22.778 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.514 35.454 25.587 1.00 0.00 C ATOM 0 H ILE A 22 26.379 32.491 23.854 1.00 0.00 H new ATOM 0 HA ILE A 22 27.397 34.641 22.061 1.00 0.00 H new ATOM 0 HB ILE A 22 28.877 33.120 24.201 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.305 36.103 23.935 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.482 35.022 25.043 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.832 34.478 23.459 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.235 33.417 22.161 1.00 0.00 H new ATOM 0 HG23 ILE A 22 29.848 35.154 22.139 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.229 36.305 26.206 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.625 34.570 26.215 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.460 35.668 25.090 1.00 0.00 H new ATOM 346 N GLY A 23 27.430 32.753 20.402 1.00 0.00 N ATOM 347 CA GLY A 23 27.498 31.730 19.355 1.00 0.00 C ATOM 348 C GLY A 23 26.421 30.649 19.509 1.00 0.00 C ATOM 349 O GLY A 23 25.268 30.851 19.114 1.00 0.00 O ATOM 0 H GLY A 23 27.089 33.651 20.060 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.391 32.206 18.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.482 31.261 19.375 1.00 0.00 H new ATOM 353 N GLU A 24 26.794 29.514 20.098 1.00 0.00 N ATOM 354 CA GLU A 24 25.942 28.351 20.407 1.00 0.00 C ATOM 355 C GLU A 24 26.048 27.901 21.880 1.00 0.00 C ATOM 356 O GLU A 24 25.440 26.901 22.264 1.00 0.00 O ATOM 357 CB GLU A 24 26.250 27.200 19.428 1.00 0.00 C ATOM 358 CG GLU A 24 27.533 26.431 19.791 1.00 0.00 C ATOM 359 CD GLU A 24 28.100 25.597 18.638 1.00 0.00 C ATOM 360 OE1 GLU A 24 28.466 24.419 18.884 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.256 26.122 17.505 1.00 0.00 O1- ATOM 0 H GLU A 24 27.759 29.366 20.394 1.00 0.00 H new ATOM 0 HA GLU A 24 24.904 28.656 20.272 1.00 0.00 H new ATOM 0 HB2 GLU A 24 25.409 26.507 19.414 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.347 27.603 18.420 1.00 0.00 H new ATOM 0 HG2 GLU A 24 28.291 27.142 20.120 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.325 25.773 20.635 1.00 0.00 H new ATOM 368 N GLU A 25 26.806 28.632 22.707 1.00 0.00 N ATOM 369 CA GLU A 25 26.923 28.433 24.158 1.00 0.00 C ATOM 370 C GLU A 25 26.413 29.667 24.921 1.00 0.00 C ATOM 371 O GLU A 25 26.484 30.793 24.432 1.00 0.00 O ATOM 372 CB GLU A 25 28.378 28.121 24.547 1.00 0.00 C ATOM 373 CG GLU A 25 28.876 26.773 24.015 1.00 0.00 C ATOM 374 CD GLU A 25 30.335 26.527 24.419 1.00 0.00 C ATOM 375 OE1 GLU A 25 31.257 27.004 23.715 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.590 25.840 25.447 1.00 0.00 O1- ATOM 0 H GLU A 25 27.377 29.408 22.371 1.00 0.00 H new ATOM 0 HA GLU A 25 26.303 27.580 24.435 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.025 28.913 24.170 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.465 28.129 25.633 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.248 25.971 24.402 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.787 26.752 22.929 1.00 0.00 H new ATOM 383 N CYS A 26 25.908 29.475 26.138 1.00 0.00 N ATOM 384 CA CYS A 26 25.303 30.532 26.949 1.00 0.00 C ATOM 385 C CYS A 26 25.937 30.627 28.348 1.00 0.00 C ATOM 386 O CYS A 26 26.430 29.624 28.881 1.00 0.00 O ATOM 387 CB CYS A 26 23.785 30.316 26.942 1.00 0.00 C ATOM 388 SG CYS A 26 22.802 31.631 27.703 1.00 0.00 S ATOM 0 H CYS A 26 25.907 28.564 26.597 1.00 0.00 H new ATOM 0 HA CYS A 26 25.505 31.514 26.520 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.458 30.195 25.909 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.567 29.380 27.457 1.00 0.00 H new ATOM 393 N ALA A 27 25.959 31.840 28.911 1.00 0.00 N ATOM 394 CA ALA A 27 26.669 32.192 30.144 1.00 0.00 C ATOM 395 C ALA A 27 25.927 33.267 30.964 1.00 0.00 C ATOM 396 O ALA A 27 25.204 34.096 30.395 1.00 0.00 O ATOM 397 CB ALA A 27 28.081 32.659 29.767 1.00 0.00 C ATOM 0 H ALA A 27 25.464 32.633 28.504 1.00 0.00 H new ATOM 0 HA ALA A 27 26.721 31.312 30.786 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.629 32.927 30.670 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.604 31.855 29.250 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.014 33.528 29.112 1.00 0.00 H new ATOM 403 N CYS A 28 26.119 33.264 32.289 1.00 0.00 N ATOM 404 CA CYS A 28 25.374 34.103 33.228 1.00 0.00 C ATOM 405 C CYS A 28 25.992 35.501 33.430 1.00 0.00 C ATOM 406 O CYS A 28 27.199 35.634 33.652 1.00 0.00 O ATOM 407 CB CYS A 28 25.215 33.385 34.574 1.00 0.00 C ATOM 408 SG CYS A 28 24.461 31.734 34.544 1.00 0.00 S ATOM 0 H CYS A 28 26.809 32.667 32.744 1.00 0.00 H new ATOM 0 HA CYS A 28 24.393 34.267 32.782 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.201 33.299 35.030 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.616 34.019 35.227 1.00 0.00 H new ATOM 413 N VAL A 29 25.148 36.538 33.413 1.00 0.00 N ATOM 414 CA VAL A 29 25.534 37.966 33.387 1.00 0.00 C ATOM 415 C VAL A 29 24.570 38.887 34.165 1.00 0.00 C ATOM 416 O VAL A 29 23.379 38.585 34.270 1.00 0.00 O ATOM 417 CB VAL A 29 25.673 38.480 31.938 1.00 0.00 C ATOM 418 CG1 VAL A 29 26.926 37.914 31.265 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.452 38.186 31.057 1.00 0.00 C ATOM 0 H VAL A 29 24.136 36.408 33.417 1.00 0.00 H new ATOM 0 HA VAL A 29 26.499 38.009 33.893 1.00 0.00 H new ATOM 0 HB VAL A 29 25.755 39.563 32.029 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.995 38.295 30.246 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.809 38.218 31.827 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.867 36.826 31.242 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.624 38.577 30.054 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.292 37.109 31.004 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.571 38.663 31.486 1.00 0.00 H new ATOM 429 N PRO A 30 25.055 40.014 34.729 1.00 0.00 N ATOM 430 CA PRO A 30 24.261 40.920 35.568 1.00 0.00 C ATOM 431 C PRO A 30 23.231 41.772 34.805 1.00 0.00 C ATOM 432 O PRO A 30 23.381 42.048 33.609 1.00 0.00 O ATOM 433 CB PRO A 30 25.289 41.821 36.263 1.00 0.00 C ATOM 434 CG PRO A 30 26.440 41.878 35.264 1.00 0.00 C ATOM 435 CD PRO A 30 26.445 40.459 34.705 1.00 0.00 C ATOM 0 HA PRO A 30 23.653 40.333 36.256 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.883 42.812 36.466 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.607 41.405 37.219 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.269 42.622 34.486 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.385 42.131 35.744 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.844 40.440 33.691 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.075 39.804 35.307 1.00 0.00 H new ATOM 443 N TYR A 31 22.230 42.257 35.550 1.00 0.00 N ATOM 444 CA TYR A 31 21.245 43.269 35.132 1.00 0.00 C ATOM 445 C TYR A 31 21.870 44.666 35.047 1.00 0.00 C ATOM 446 O TYR A 31 22.233 45.230 36.107 1.00 0.00 O ATOM 447 CB TYR A 31 20.060 43.276 36.117 1.00 0.00 C ATOM 448 CG TYR A 31 19.114 42.093 36.025 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.340 40.924 36.778 1.00 0.00 C ATOM 450 CD2 TYR A 31 17.974 42.185 35.205 1.00 0.00 C ATOM 451 CE1 TYR A 31 18.438 39.842 36.693 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.067 41.112 35.128 1.00 0.00 C ATOM 453 CZ TYR A 31 17.303 39.927 35.858 1.00 0.00 C ATOM 454 OH TYR A 31 16.436 38.883 35.778 1.00 0.00 O ATOM 455 OXT TYR A 31 21.935 45.237 33.935 1.00 0.00 O1- ATOM 0 H TYR A 31 22.075 41.941 36.507 1.00 0.00 H new ATOM 0 HA TYR A 31 20.892 43.006 34.135 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.456 43.321 37.131 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.486 44.189 35.958 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.205 40.856 37.421 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.795 43.083 34.632 1.00 0.00 H new ATOM 0 HE1 TYR A 31 18.617 38.946 37.269 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.187 41.195 34.508 1.00 0.00 H new ATOM 0 HH TYR A 31 15.710 39.108 35.160 1.00 0.00 H new