USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.538 22.506 16.012 1.00 0.00 N ATOM 34 CA CYS A 3 30.301 22.554 16.796 1.00 0.00 C ATOM 35 C CYS A 3 29.284 23.527 16.176 1.00 0.00 C ATOM 36 O CYS A 3 29.652 24.580 15.642 1.00 0.00 O ATOM 37 CB CYS A 3 30.631 22.900 18.258 1.00 0.00 C ATOM 38 SG CYS A 3 31.185 24.600 18.578 1.00 0.00 S ATOM 0 HA CYS A 3 29.828 21.572 16.781 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.745 22.710 18.863 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.406 22.217 18.605 1.00 0.00 H new ATOM 43 N ASN A 4 27.995 23.190 16.268 1.00 0.00 N ATOM 44 CA ASN A 4 26.884 23.964 15.702 1.00 0.00 C ATOM 45 C ASN A 4 26.034 24.554 16.843 1.00 0.00 C ATOM 46 O ASN A 4 24.942 24.073 17.142 1.00 0.00 O ATOM 47 CB ASN A 4 26.107 23.078 14.705 1.00 0.00 C ATOM 48 CG ASN A 4 26.994 22.392 13.676 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.108 21.174 13.624 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.676 23.130 12.838 1.00 0.00 N ATOM 0 H ASN A 4 27.685 22.347 16.752 1.00 0.00 H new ATOM 0 HA ASN A 4 27.239 24.820 15.129 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.556 22.319 15.260 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.370 23.691 14.186 1.00 0.00 H new ATOM 0 HD21 ASN A 4 28.291 22.689 12.154 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.592 24.146 12.868 1.00 0.00 H new ATOM 57 N LEU A 5 26.565 25.575 17.523 1.00 0.00 N ATOM 58 CA LEU A 5 26.009 26.102 18.775 1.00 0.00 C ATOM 59 C LEU A 5 24.570 26.621 18.638 1.00 0.00 C ATOM 60 O LEU A 5 23.739 26.292 19.481 1.00 0.00 O ATOM 61 CB LEU A 5 26.964 27.170 19.341 1.00 0.00 C ATOM 62 CG LEU A 5 26.503 27.816 20.665 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.396 26.799 21.802 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.505 28.894 21.087 1.00 0.00 C ATOM 0 H LEU A 5 27.405 26.066 17.216 1.00 0.00 H new ATOM 0 HA LEU A 5 25.933 25.276 19.482 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.943 26.716 19.496 1.00 0.00 H new ATOM 0 HB3 LEU A 5 27.091 27.955 18.595 1.00 0.00 H new ATOM 0 HG LEU A 5 25.515 28.240 20.484 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.068 27.303 22.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.674 26.028 21.534 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.370 26.340 21.972 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.178 29.349 22.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.487 28.443 21.227 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.564 29.659 20.313 1.00 0.00 H new ATOM 76 N ARG A 6 24.230 27.382 17.590 1.00 0.00 N ATOM 77 CA ARG A 6 22.877 27.914 17.388 1.00 0.00 C ATOM 78 C ARG A 6 21.866 26.806 17.068 1.00 0.00 C ATOM 79 O ARG A 6 20.771 26.814 17.638 1.00 0.00 O ATOM 80 CB ARG A 6 22.968 28.990 16.301 1.00 0.00 C ATOM 81 CG ARG A 6 21.645 29.702 15.988 1.00 0.00 C ATOM 82 CD ARG A 6 21.873 30.833 14.984 1.00 0.00 C ATOM 83 NE ARG A 6 22.522 30.339 13.757 1.00 0.00 N ATOM 84 CZ ARG A 6 23.561 30.848 13.130 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.228 31.884 13.558 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.949 30.270 12.037 1.00 0.00 N ATOM 0 H ARG A 6 24.888 27.647 16.857 1.00 0.00 H new ATOM 0 HA ARG A 6 22.498 28.364 18.306 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.702 29.735 16.608 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.343 28.531 15.386 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.927 28.988 15.584 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.214 30.103 16.906 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.919 31.296 14.732 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.492 31.606 15.439 1.00 0.00 H new ATOM 0 HE ARG A 6 22.116 29.500 13.343 1.00 0.00 H new ATOM 0 HH11 ARG A 6 23.952 32.346 14.424 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.026 32.232 13.026 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.453 29.449 11.690 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.751 30.636 11.523 1.00 0.00 H new ATOM 100 N ARG A 7 22.247 25.826 16.236 1.00 0.00 N ATOM 101 CA ARG A 7 21.455 24.605 15.964 1.00 0.00 C ATOM 102 C ARG A 7 21.272 23.722 17.206 1.00 0.00 C ATOM 103 O ARG A 7 20.252 23.046 17.338 1.00 0.00 O ATOM 104 CB ARG A 7 22.124 23.769 14.858 1.00 0.00 C ATOM 105 CG ARG A 7 22.112 24.369 13.440 1.00 0.00 C ATOM 106 CD ARG A 7 20.724 24.746 12.904 1.00 0.00 C ATOM 107 NE ARG A 7 19.764 23.623 12.914 1.00 0.00 N ATOM 108 CZ ARG A 7 18.461 23.730 12.712 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.895 24.873 12.443 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.685 22.691 12.802 1.00 0.00 N ATOM 0 H ARG A 7 23.128 25.854 15.722 1.00 0.00 H new ATOM 0 HA ARG A 7 20.470 24.945 15.646 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.161 23.592 15.144 1.00 0.00 H new ATOM 0 HB3 ARG A 7 21.633 22.797 14.821 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.741 25.259 13.434 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.566 23.653 12.755 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.322 25.563 13.503 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.826 25.118 11.884 1.00 0.00 H new ATOM 0 HE ARG A 7 20.136 22.690 13.091 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.460 25.720 12.383 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.887 24.920 12.293 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.079 21.778 13.031 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.682 22.788 12.644 1.00 0.00 H new ATOM 124 N CYS A 8 22.248 23.713 18.108 1.00 0.00 N ATOM 125 CA CYS A 8 22.204 22.992 19.375 1.00 0.00 C ATOM 126 C CYS A 8 21.302 23.702 20.402 1.00 0.00 C ATOM 127 O CYS A 8 20.386 23.092 20.949 1.00 0.00 O ATOM 128 CB CYS A 8 23.648 22.867 19.855 1.00 0.00 C ATOM 129 SG CYS A 8 23.917 22.099 21.464 1.00 0.00 S ATOM 0 H CYS A 8 23.120 24.224 17.973 1.00 0.00 H new ATOM 0 HA CYS A 8 21.762 22.004 19.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.203 22.296 19.111 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.083 23.866 19.880 1.00 0.00 H new ATOM 134 N GLU A 9 21.484 25.011 20.597 1.00 0.00 N ATOM 135 CA GLU A 9 20.714 25.854 21.525 1.00 0.00 C ATOM 136 C GLU A 9 19.201 25.753 21.307 1.00 0.00 C ATOM 137 O GLU A 9 18.462 25.556 22.278 1.00 0.00 O ATOM 138 CB GLU A 9 21.161 27.318 21.355 1.00 0.00 C ATOM 139 CG GLU A 9 22.421 27.672 22.154 1.00 0.00 C ATOM 140 CD GLU A 9 22.060 28.152 23.566 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.545 29.237 23.973 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.265 27.472 24.259 1.00 0.00 O1- ATOM 0 H GLU A 9 22.199 25.536 20.094 1.00 0.00 H new ATOM 0 HA GLU A 9 20.913 25.497 22.536 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.344 27.513 20.298 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.348 27.975 21.664 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.072 26.800 22.218 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.980 28.450 21.633 1.00 0.00 H new ATOM 149 N LEU A 10 18.738 25.824 20.050 1.00 0.00 N ATOM 150 CA LEU A 10 17.306 25.726 19.723 1.00 0.00 C ATOM 151 C LEU A 10 16.730 24.328 19.998 1.00 0.00 C ATOM 152 O LEU A 10 15.523 24.195 20.205 1.00 0.00 O ATOM 153 CB LEU A 10 17.055 26.214 18.278 1.00 0.00 C ATOM 154 CG LEU A 10 17.609 25.344 17.131 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.660 24.222 16.697 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.861 26.200 15.889 1.00 0.00 C ATOM 0 H LEU A 10 19.340 25.950 19.236 1.00 0.00 H new ATOM 0 HA LEU A 10 16.759 26.389 20.394 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.979 26.312 18.137 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.481 27.212 18.180 1.00 0.00 H new ATOM 0 HG LEU A 10 18.524 24.904 17.527 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.116 23.652 15.887 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.468 23.561 17.542 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.720 24.653 16.352 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.252 25.573 15.088 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.926 26.659 15.567 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.585 26.980 16.125 1.00 0.00 H new ATOM 168 N SER A 11 17.583 23.297 20.039 1.00 0.00 N ATOM 169 CA SER A 11 17.209 21.927 20.403 1.00 0.00 C ATOM 170 C SER A 11 17.248 21.697 21.920 1.00 0.00 C ATOM 171 O SER A 11 16.354 21.052 22.465 1.00 0.00 O ATOM 172 CB SER A 11 18.114 20.928 19.676 1.00 0.00 C ATOM 173 OG SER A 11 17.553 19.638 19.781 1.00 0.00 O ATOM 0 H SER A 11 18.573 23.395 19.815 1.00 0.00 H new ATOM 0 HA SER A 11 16.177 21.770 20.089 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.219 21.209 18.628 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.114 20.940 20.111 1.00 0.00 H new ATOM 0 HG SER A 11 18.126 18.993 19.316 1.00 0.00 H new ATOM 179 N CYS A 12 18.209 22.276 22.645 1.00 0.00 N ATOM 180 CA CYS A 12 18.242 22.221 24.114 1.00 0.00 C ATOM 181 C CYS A 12 17.018 22.929 24.735 1.00 0.00 C ATOM 182 O CYS A 12 16.462 22.462 25.736 1.00 0.00 O ATOM 183 CB CYS A 12 19.563 22.809 24.629 1.00 0.00 C ATOM 184 SG CYS A 12 21.083 22.043 24.002 1.00 0.00 S ATOM 0 H CYS A 12 18.985 22.795 22.234 1.00 0.00 H new ATOM 0 HA CYS A 12 18.188 21.178 24.424 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.586 23.870 24.378 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.568 22.738 25.717 1.00 0.00 H new ATOM 189 N ARG A 13 16.499 23.974 24.066 1.00 0.00 N ATOM 190 CA ARG A 13 15.219 24.632 24.395 1.00 0.00 C ATOM 191 C ARG A 13 14.022 23.664 24.376 1.00 0.00 C ATOM 192 O ARG A 13 13.060 23.891 25.113 1.00 0.00 O ATOM 193 CB ARG A 13 15.029 25.847 23.453 1.00 0.00 C ATOM 194 CG ARG A 13 13.986 26.869 23.947 1.00 0.00 C ATOM 195 CD ARG A 13 13.761 28.044 22.974 1.00 0.00 C ATOM 196 NE ARG A 13 14.901 28.983 22.926 1.00 0.00 N ATOM 197 CZ ARG A 13 14.863 30.265 22.592 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.782 30.895 22.229 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 15.957 30.964 22.616 1.00 0.00 N ATOM 0 H ARG A 13 16.967 24.395 23.263 1.00 0.00 H new ATOM 0 HA ARG A 13 15.259 24.986 25.425 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.987 26.352 23.331 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.731 25.487 22.468 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.038 26.357 24.110 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.305 27.264 24.912 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.580 27.650 21.974 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.863 28.587 23.270 1.00 0.00 H new ATOM 0 HE ARG A 13 15.814 28.604 23.177 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.892 30.399 22.189 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.826 31.884 21.985 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.836 30.526 22.890 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.937 31.951 22.360 1.00 0.00 H new ATOM 213 N SER A 14 14.095 22.556 23.629 1.00 0.00 N ATOM 214 CA SER A 14 13.097 21.462 23.622 1.00 0.00 C ATOM 215 C SER A 14 13.072 20.629 24.917 1.00 0.00 C ATOM 216 O SER A 14 12.100 19.917 25.198 1.00 0.00 O ATOM 217 CB SER A 14 13.384 20.515 22.450 1.00 0.00 C ATOM 218 OG SER A 14 12.265 19.703 22.165 1.00 0.00 O ATOM 0 H SER A 14 14.872 22.384 22.990 1.00 0.00 H new ATOM 0 HA SER A 14 12.124 21.945 23.528 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.650 21.095 21.567 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.242 19.886 22.689 1.00 0.00 H new ATOM 0 HG SER A 14 12.474 19.110 21.413 1.00 0.00 H new ATOM 224 N LEU A 15 14.146 20.703 25.712 1.00 0.00 N ATOM 225 CA LEU A 15 14.313 20.001 26.987 1.00 0.00 C ATOM 226 C LEU A 15 14.176 20.934 28.204 1.00 0.00 C ATOM 227 O LEU A 15 13.941 20.443 29.309 1.00 0.00 O ATOM 228 CB LEU A 15 15.685 19.298 27.008 1.00 0.00 C ATOM 229 CG LEU A 15 15.993 18.380 25.812 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.396 17.793 25.967 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.989 17.231 25.699 1.00 0.00 C ATOM 0 H LEU A 15 14.954 21.277 25.474 1.00 0.00 H new ATOM 0 HA LEU A 15 13.511 19.267 27.064 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.461 20.061 27.063 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.754 18.707 27.921 1.00 0.00 H new ATOM 0 HG LEU A 15 15.924 18.985 24.908 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.614 17.143 25.120 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.127 18.601 26.002 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.449 17.216 26.890 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.244 16.608 24.842 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.021 16.629 26.607 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.986 17.636 25.568 1.00 0.00 H new ATOM 243 N GLY A 16 14.319 22.249 28.017 1.00 0.00 N ATOM 244 CA GLY A 16 14.297 23.246 29.096 1.00 0.00 C ATOM 245 C GLY A 16 15.663 23.510 29.745 1.00 0.00 C ATOM 246 O GLY A 16 15.724 23.886 30.917 1.00 0.00 O ATOM 0 H GLY A 16 14.456 22.661 27.094 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.910 24.184 28.699 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.601 22.914 29.866 1.00 0.00 H new ATOM 250 N LEU A 17 16.757 23.297 29.006 1.00 0.00 N ATOM 251 CA LEU A 17 18.138 23.585 29.413 1.00 0.00 C ATOM 252 C LEU A 17 18.884 24.291 28.262 1.00 0.00 C ATOM 253 O LEU A 17 18.400 24.315 27.129 1.00 0.00 O ATOM 254 CB LEU A 17 18.847 22.317 29.945 1.00 0.00 C ATOM 255 CG LEU A 17 18.419 20.946 29.387 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.582 19.964 29.494 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.280 20.309 30.192 1.00 0.00 C ATOM 0 H LEU A 17 16.703 22.902 28.067 1.00 0.00 H new ATOM 0 HA LEU A 17 18.136 24.277 30.255 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.915 22.432 29.759 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.713 22.291 31.026 1.00 0.00 H new ATOM 0 HG LEU A 17 18.100 21.127 28.361 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.277 18.995 29.099 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.429 20.340 28.920 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.871 19.855 30.539 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.020 19.345 29.754 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.600 20.164 31.224 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.409 20.964 30.171 1.00 0.00 H new ATOM 269 N LEU A 18 20.017 24.929 28.547 1.00 0.00 N ATOM 270 CA LEU A 18 20.802 25.699 27.579 1.00 0.00 C ATOM 271 C LEU A 18 21.765 24.800 26.796 1.00 0.00 C ATOM 272 O LEU A 18 22.029 23.675 27.206 1.00 0.00 O ATOM 273 CB LEU A 18 21.557 26.825 28.313 1.00 0.00 C ATOM 274 CG LEU A 18 20.696 27.951 28.921 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.659 28.493 27.941 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.000 27.584 30.234 1.00 0.00 C ATOM 0 H LEU A 18 20.427 24.926 29.481 1.00 0.00 H new ATOM 0 HA LEU A 18 20.124 26.144 26.850 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.145 26.376 29.113 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.262 27.275 27.614 1.00 0.00 H new ATOM 0 HG LEU A 18 21.425 28.729 29.147 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.082 29.283 28.422 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.164 28.896 27.063 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.990 27.688 27.637 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.418 28.435 30.587 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.337 26.734 30.069 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.749 27.321 30.981 1.00 0.00 H new ATOM 288 N GLY A 19 22.312 25.285 25.682 1.00 0.00 N ATOM 289 CA GLY A 19 23.347 24.599 24.895 1.00 0.00 C ATOM 290 C GLY A 19 24.721 25.263 25.013 1.00 0.00 C ATOM 291 O GLY A 19 24.813 26.494 25.008 1.00 0.00 O ATOM 0 H GLY A 19 22.044 26.187 25.289 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.420 23.563 25.225 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.047 24.580 23.847 1.00 0.00 H new ATOM 295 N LYS A 20 25.792 24.457 25.091 1.00 0.00 N ATOM 296 CA LYS A 20 27.193 24.899 25.035 1.00 0.00 C ATOM 297 C LYS A 20 28.060 24.053 24.105 1.00 0.00 C ATOM 298 O LYS A 20 27.929 22.832 24.032 1.00 0.00 O ATOM 299 CB LYS A 20 27.795 24.872 26.430 1.00 0.00 C ATOM 300 CG LYS A 20 27.173 25.958 27.308 1.00 0.00 C ATOM 301 CD LYS A 20 27.977 25.959 28.591 1.00 0.00 C ATOM 302 CE LYS A 20 27.464 27.037 29.545 1.00 0.00 C ATOM 303 NZ LYS A 20 28.337 27.180 30.728 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.703 23.447 25.198 1.00 0.00 H new ATOM 0 HA LYS A 20 27.180 25.912 24.632 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.632 23.894 26.883 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.873 25.020 26.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.217 26.931 26.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.122 25.748 27.505 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.911 24.981 29.069 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.029 26.134 28.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.405 27.990 29.019 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.453 26.787 29.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.957 27.920 31.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.374 26.278 31.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.296 27.443 30.422 1.00 0.00 H new ATOM 317 N CYS A 21 28.997 24.710 23.429 1.00 0.00 N ATOM 318 CA CYS A 21 29.985 24.062 22.565 1.00 0.00 C ATOM 319 C CYS A 21 31.117 23.438 23.405 1.00 0.00 C ATOM 320 O CYS A 21 31.682 24.087 24.289 1.00 0.00 O ATOM 321 CB CYS A 21 30.506 25.083 21.544 1.00 0.00 C ATOM 322 SG CYS A 21 31.884 24.548 20.494 1.00 0.00 S ATOM 0 H CYS A 21 29.095 25.725 23.465 1.00 0.00 H new ATOM 0 HA CYS A 21 29.520 23.242 22.017 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.677 25.372 20.898 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.816 25.977 22.084 1.00 0.00 H new ATOM 327 N ILE A 22 31.443 22.176 23.119 1.00 0.00 N ATOM 328 CA ILE A 22 32.588 21.436 23.678 1.00 0.00 C ATOM 329 C ILE A 22 33.869 21.737 22.878 1.00 0.00 C ATOM 330 O ILE A 22 34.959 21.860 23.445 1.00 0.00 O ATOM 331 CB ILE A 22 32.259 19.920 23.701 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.908 19.587 24.387 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.390 19.110 24.356 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.762 20.074 25.837 1.00 0.00 C ATOM 0 H ILE A 22 30.897 21.614 22.465 1.00 0.00 H new ATOM 0 HA ILE A 22 32.770 21.760 24.703 1.00 0.00 H new ATOM 0 HB ILE A 22 32.165 19.631 22.654 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.103 20.021 23.794 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.769 18.506 24.370 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.127 18.052 24.356 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.313 19.255 23.795 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.532 19.448 25.382 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.782 19.789 26.220 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.538 19.620 26.453 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.862 21.159 25.868 1.00 0.00 H new ATOM 346 N GLY A 23 33.705 21.915 21.563 1.00 0.00 N ATOM 347 CA GLY A 23 34.720 22.330 20.590 1.00 0.00 C ATOM 348 C GLY A 23 34.307 21.936 19.170 1.00 0.00 C ATOM 349 O GLY A 23 34.041 22.775 18.312 1.00 0.00 O ATOM 0 H GLY A 23 32.799 21.763 21.121 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.863 23.409 20.645 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.676 21.869 20.836 1.00 0.00 H new ATOM 353 N GLU A 24 34.156 20.631 18.945 1.00 0.00 N ATOM 354 CA GLU A 24 33.732 20.037 17.664 1.00 0.00 C ATOM 355 C GLU A 24 32.330 19.412 17.741 1.00 0.00 C ATOM 356 O GLU A 24 31.762 19.008 16.726 1.00 0.00 O ATOM 357 CB GLU A 24 34.759 19.000 17.181 1.00 0.00 C ATOM 358 CG GLU A 24 36.233 19.397 17.358 1.00 0.00 C ATOM 359 CD GLU A 24 36.550 20.834 16.926 1.00 0.00 C ATOM 360 OE1 GLU A 24 37.005 21.647 17.765 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.420 21.162 15.727 1.00 0.00 O1- ATOM 0 H GLU A 24 34.329 19.931 19.667 1.00 0.00 H new ATOM 0 HA GLU A 24 33.680 20.850 16.939 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.586 18.066 17.716 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.579 18.801 16.125 1.00 0.00 H new ATOM 0 HG2 GLU A 24 36.508 19.275 18.406 1.00 0.00 H new ATOM 0 HG3 GLU A 24 36.855 18.711 16.783 1.00 0.00 H new ATOM 368 N ALA A 25 31.764 19.361 18.944 1.00 0.00 N ATOM 369 CA ALA A 25 30.391 18.988 19.251 1.00 0.00 C ATOM 370 C ALA A 25 29.793 19.968 20.281 1.00 0.00 C ATOM 371 O ALA A 25 30.482 20.850 20.804 1.00 0.00 O ATOM 372 CB ALA A 25 30.391 17.535 19.746 1.00 0.00 C ATOM 0 H ALA A 25 32.291 19.596 19.785 1.00 0.00 H new ATOM 0 HA ALA A 25 29.759 19.050 18.365 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.371 17.231 19.983 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.791 16.885 18.968 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.010 17.455 20.639 1.00 0.00 H new ATOM 378 N CYS A 26 28.507 19.814 20.584 1.00 0.00 N ATOM 379 CA CYS A 26 27.760 20.600 21.567 1.00 0.00 C ATOM 380 C CYS A 26 27.032 19.680 22.562 1.00 0.00 C ATOM 381 O CYS A 26 26.815 18.499 22.273 1.00 0.00 O ATOM 382 CB CYS A 26 26.822 21.544 20.800 1.00 0.00 C ATOM 383 SG CYS A 26 25.829 22.686 21.795 1.00 0.00 S ATOM 0 H CYS A 26 27.929 19.106 20.131 1.00 0.00 H new ATOM 0 HA CYS A 26 28.428 21.207 22.178 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.423 22.131 20.106 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.144 20.937 20.200 1.00 0.00 H new ATOM 388 N LYS A 27 26.675 20.197 23.743 1.00 0.00 N ATOM 389 CA LYS A 27 25.913 19.467 24.767 1.00 0.00 C ATOM 390 C LYS A 27 24.988 20.410 25.543 1.00 0.00 C ATOM 391 O LYS A 27 25.299 21.591 25.711 1.00 0.00 O ATOM 392 CB LYS A 27 26.880 18.690 25.674 1.00 0.00 C ATOM 393 CG LYS A 27 26.172 17.528 26.390 1.00 0.00 C ATOM 394 CD LYS A 27 27.201 16.509 26.880 1.00 0.00 C ATOM 395 CE LYS A 27 26.509 15.313 27.541 1.00 0.00 C ATOM 396 NZ LYS A 27 27.481 14.272 27.946 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.910 21.150 24.020 1.00 0.00 H new ATOM 0 HA LYS A 27 25.260 18.739 24.286 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.706 18.302 25.078 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.310 19.366 26.413 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.594 17.908 27.233 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.467 17.048 25.711 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.808 16.166 26.042 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.878 16.982 27.591 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.953 15.652 28.415 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.784 14.884 26.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 26.975 13.479 28.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.994 13.931 27.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.158 14.674 28.626 1.00 0.00 H new ATOM 410 N CYS A 28 23.847 19.896 25.996 1.00 0.00 N ATOM 411 CA CYS A 28 22.875 20.679 26.755 1.00 0.00 C ATOM 412 C CYS A 28 23.159 20.638 28.274 1.00 0.00 C ATOM 413 O CYS A 28 23.436 19.561 28.813 1.00 0.00 O ATOM 414 CB CYS A 28 21.448 20.215 26.423 1.00 0.00 C ATOM 415 SG CYS A 28 21.006 20.115 24.663 1.00 0.00 S ATOM 0 H CYS A 28 23.570 18.926 25.847 1.00 0.00 H new ATOM 0 HA CYS A 28 22.971 21.723 26.457 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.299 19.231 26.867 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.748 20.894 26.911 1.00 0.00 H new ATOM 420 N VAL A 29 23.024 21.776 28.967 1.00 0.00 N ATOM 421 CA VAL A 29 23.315 21.953 30.404 1.00 0.00 C ATOM 422 C VAL A 29 22.293 22.897 31.090 1.00 0.00 C ATOM 423 O VAL A 29 21.869 23.882 30.482 1.00 0.00 O ATOM 424 CB VAL A 29 24.758 22.449 30.648 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.818 21.586 29.950 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.999 23.907 30.229 1.00 0.00 C ATOM 0 H VAL A 29 22.696 22.636 28.528 1.00 0.00 H new ATOM 0 HA VAL A 29 23.220 20.967 30.858 1.00 0.00 H new ATOM 0 HB VAL A 29 24.863 22.368 31.730 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.810 21.987 30.160 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.754 20.562 30.319 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.644 21.595 28.874 1.00 0.00 H new ATOM 0 HG21 VAL A 29 26.035 24.178 30.433 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.798 24.017 29.163 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.335 24.562 30.793 1.00 0.00 H new ATOM 436 N PRO A 30 21.862 22.654 32.346 1.00 0.00 N ATOM 437 CA PRO A 30 20.816 23.455 33.023 1.00 0.00 C ATOM 438 C PRO A 30 21.185 24.883 33.464 1.00 0.00 C ATOM 439 O PRO A 30 20.325 25.611 33.964 1.00 0.00 O ATOM 440 CB PRO A 30 20.455 22.655 34.286 1.00 0.00 C ATOM 441 CG PRO A 30 20.890 21.231 33.975 1.00 0.00 C ATOM 442 CD PRO A 30 22.142 21.466 33.142 1.00 0.00 C ATOM 0 HA PRO A 30 20.019 23.604 32.294 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.971 23.045 35.163 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.387 22.706 34.496 1.00 0.00 H new ATOM 0 HG2 PRO A 30 21.101 20.661 34.880 1.00 0.00 H new ATOM 0 HG3 PRO A 30 20.128 20.682 33.422 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.014 21.616 33.778 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.356 20.608 32.505 1.00 0.00 H new ATOM 450 N TYR A 31 22.464 25.249 33.374 1.00 0.00 N ATOM 451 CA TYR A 31 23.089 26.415 34.030 1.00 0.00 C ATOM 452 C TYR A 31 22.794 27.810 33.443 1.00 0.00 C ATOM 453 O TYR A 31 21.709 28.379 33.709 1.00 0.00 O ATOM 454 CB TYR A 31 24.598 26.111 34.158 1.00 0.00 C ATOM 455 CG TYR A 31 24.936 24.719 34.681 1.00 0.00 C ATOM 456 CD1 TYR A 31 24.470 24.298 35.941 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.712 23.835 33.905 1.00 0.00 C ATOM 458 CE1 TYR A 31 24.772 23.008 36.424 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.015 22.539 34.380 1.00 0.00 C ATOM 460 CZ TYR A 31 25.539 22.118 35.642 1.00 0.00 C ATOM 461 OH TYR A 31 25.828 20.875 36.114 1.00 0.00 O ATOM 462 OXT TYR A 31 23.689 28.404 32.794 1.00 0.00 O1- ATOM 0 H TYR A 31 23.132 24.718 32.815 1.00 0.00 H new ATOM 0 HA TYR A 31 22.613 26.522 35.005 1.00 0.00 H new ATOM 0 HB2 TYR A 31 25.062 26.237 33.180 1.00 0.00 H new ATOM 0 HB3 TYR A 31 25.047 26.850 34.822 1.00 0.00 H new ATOM 0 HD1 TYR A 31 23.876 24.969 36.543 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.078 24.151 32.939 1.00 0.00 H new ATOM 0 HE1 TYR A 31 24.415 22.700 37.396 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.611 21.870 33.778 1.00 0.00 H new ATOM 0 HH TYR A 31 26.363 20.390 35.452 1.00 0.00 H new