USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 214 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=-0.045) 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 ----------------------------------------------------------------- ATOM 33 N CYS A 3 21.014 21.205 21.144 1.00 0.00 N ATOM 34 CA CYS A 3 22.178 21.546 21.963 1.00 0.00 C ATOM 35 C CYS A 3 21.970 22.906 22.651 1.00 0.00 C ATOM 36 O CYS A 3 21.341 23.808 22.083 1.00 0.00 O ATOM 37 CB CYS A 3 23.466 21.505 21.118 1.00 0.00 C ATOM 38 SG CYS A 3 23.765 22.957 20.069 1.00 0.00 S ATOM 0 HA CYS A 3 22.291 20.801 22.751 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.316 21.384 21.790 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.434 20.620 20.482 1.00 0.00 H new ATOM 43 N ASN A 4 22.522 23.084 23.851 1.00 0.00 N ATOM 44 CA ASN A 4 22.322 24.275 24.688 1.00 0.00 C ATOM 45 C ASN A 4 23.191 25.486 24.253 1.00 0.00 C ATOM 46 O ASN A 4 23.729 26.217 25.087 1.00 0.00 O ATOM 47 CB ASN A 4 22.478 23.890 26.175 1.00 0.00 C ATOM 48 CG ASN A 4 21.653 22.688 26.627 1.00 0.00 C ATOM 49 OD1 ASN A 4 20.578 22.379 26.119 1.00 0.00 O ATOM 50 ND2 ASN A 4 22.146 21.959 27.600 1.00 0.00 N ATOM 0 H ASN A 4 23.135 22.391 24.281 1.00 0.00 H new ATOM 0 HA ASN A 4 21.303 24.633 24.543 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.530 23.682 26.371 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.203 24.749 26.787 1.00 0.00 H new ATOM 0 HD21 ASN A 4 21.637 21.140 27.932 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.038 22.212 28.025 1.00 0.00 H new ATOM 57 N LEU A 5 23.337 25.717 22.940 1.00 0.00 N ATOM 58 CA LEU A 5 24.148 26.780 22.324 1.00 0.00 C ATOM 59 C LEU A 5 23.859 28.170 22.915 1.00 0.00 C ATOM 60 O LEU A 5 24.802 28.900 23.223 1.00 0.00 O ATOM 61 CB LEU A 5 23.927 26.722 20.795 1.00 0.00 C ATOM 62 CG LEU A 5 24.749 27.659 19.881 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.278 29.115 19.873 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.244 27.612 20.191 1.00 0.00 C ATOM 0 H LEU A 5 22.869 25.138 22.243 1.00 0.00 H new ATOM 0 HA LEU A 5 25.201 26.608 22.546 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.119 25.698 20.474 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.872 26.922 20.608 1.00 0.00 H new ATOM 0 HG LEU A 5 24.573 27.261 18.882 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.912 29.699 19.205 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.246 29.162 19.526 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.341 29.523 20.882 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.776 28.288 19.521 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.411 27.918 21.224 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.613 26.596 20.050 1.00 0.00 H new ATOM 76 N ARG A 6 22.586 28.508 23.175 1.00 0.00 N ATOM 77 CA ARG A 6 22.194 29.789 23.807 1.00 0.00 C ATOM 78 C ARG A 6 22.863 30.026 25.165 1.00 0.00 C ATOM 79 O ARG A 6 23.179 31.171 25.491 1.00 0.00 O ATOM 80 CB ARG A 6 20.667 29.832 24.011 1.00 0.00 C ATOM 81 CG ARG A 6 19.842 29.808 22.713 1.00 0.00 C ATOM 82 CD ARG A 6 18.334 29.740 22.998 1.00 0.00 C ATOM 83 NE ARG A 6 17.948 28.541 23.768 1.00 0.00 N ATOM 84 CZ ARG A 6 16.754 28.266 24.259 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.691 28.980 24.032 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.613 27.237 25.029 1.00 0.00 N ATOM 0 H ARG A 6 21.795 27.904 22.955 1.00 0.00 H new ATOM 0 HA ARG A 6 22.527 30.573 23.127 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.373 28.983 24.628 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.414 30.734 24.569 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.061 30.700 22.126 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.137 28.949 22.110 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.033 30.631 23.548 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.790 29.750 22.053 1.00 0.00 H new ATOM 0 HE ARG A 6 18.681 27.853 23.939 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.751 29.810 23.442 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.798 28.710 24.444 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.418 26.651 25.249 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.697 27.011 25.416 1.00 0.00 H new ATOM 100 N ARG A 7 23.092 28.949 25.931 1.00 0.00 N ATOM 101 CA ARG A 7 23.790 28.933 27.229 1.00 0.00 C ATOM 102 C ARG A 7 25.310 28.925 27.045 1.00 0.00 C ATOM 103 O ARG A 7 26.027 29.626 27.753 1.00 0.00 O ATOM 104 CB ARG A 7 23.354 27.708 28.063 1.00 0.00 C ATOM 105 CG ARG A 7 21.846 27.394 28.069 1.00 0.00 C ATOM 106 CD ARG A 7 20.937 28.551 28.502 1.00 0.00 C ATOM 107 NE ARG A 7 21.155 28.942 29.905 1.00 0.00 N ATOM 108 CZ ARG A 7 20.793 30.086 30.456 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.128 30.993 29.808 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.093 30.363 31.689 1.00 0.00 N ATOM 0 H ARG A 7 22.781 28.019 25.650 1.00 0.00 H new ATOM 0 HA ARG A 7 23.516 29.843 27.762 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.885 26.832 27.690 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.677 27.862 29.093 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.553 27.079 27.067 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.671 26.548 28.733 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.115 29.411 27.856 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.895 28.261 28.366 1.00 0.00 H new ATOM 0 HE ARG A 7 21.629 28.268 30.506 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.865 30.835 28.835 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.868 31.864 30.272 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.617 29.691 32.250 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.804 31.252 32.097 1.00 0.00 H new ATOM 124 N CYS A 8 25.801 28.190 26.049 1.00 0.00 N ATOM 125 CA CYS A 8 27.222 28.114 25.697 1.00 0.00 C ATOM 126 C CYS A 8 27.782 29.474 25.251 1.00 0.00 C ATOM 127 O CYS A 8 28.842 29.877 25.730 1.00 0.00 O ATOM 128 CB CYS A 8 27.364 27.022 24.624 1.00 0.00 C ATOM 129 SG CYS A 8 29.035 26.577 24.079 1.00 0.00 S ATOM 0 H CYS A 8 25.209 27.616 25.448 1.00 0.00 H new ATOM 0 HA CYS A 8 27.820 27.850 26.569 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.884 26.119 25.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.800 27.340 23.747 1.00 0.00 H new ATOM 134 N GLU A 9 27.051 30.247 24.438 1.00 0.00 N ATOM 135 CA GLU A 9 27.524 31.572 24.004 1.00 0.00 C ATOM 136 C GLU A 9 27.647 32.597 25.150 1.00 0.00 C ATOM 137 O GLU A 9 28.434 33.536 25.031 1.00 0.00 O ATOM 138 CB GLU A 9 26.713 32.119 22.812 1.00 0.00 C ATOM 139 CG GLU A 9 25.342 32.732 23.137 1.00 0.00 C ATOM 140 CD GLU A 9 24.767 33.627 22.022 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.552 33.939 22.091 1.00 0.00 O ATOM 142 OE2 GLU A 9 25.498 34.109 21.121 1.00 0.00 O1- ATOM 0 H GLU A 9 26.137 29.983 24.069 1.00 0.00 H new ATOM 0 HA GLU A 9 28.543 31.413 23.652 1.00 0.00 H new ATOM 0 HB2 GLU A 9 27.315 32.876 22.309 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.563 31.307 22.100 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.636 31.927 23.341 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.427 33.320 24.051 1.00 0.00 H new ATOM 149 N LEU A 10 26.922 32.419 26.265 1.00 0.00 N ATOM 150 CA LEU A 10 27.027 33.257 27.476 1.00 0.00 C ATOM 151 C LEU A 10 27.891 32.637 28.592 1.00 0.00 C ATOM 152 O LEU A 10 28.356 33.353 29.476 1.00 0.00 O ATOM 153 CB LEU A 10 25.625 33.707 27.944 1.00 0.00 C ATOM 154 CG LEU A 10 24.614 32.616 28.354 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.845 32.057 29.761 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.198 33.192 28.329 1.00 0.00 C ATOM 0 H LEU A 10 26.231 31.674 26.355 1.00 0.00 H new ATOM 0 HA LEU A 10 27.580 34.155 27.202 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.756 34.377 28.793 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.177 34.293 27.141 1.00 0.00 H new ATOM 0 HG LEU A 10 24.749 31.806 27.637 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.096 31.296 29.978 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.839 31.614 29.818 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.765 32.863 30.490 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.486 32.419 28.619 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.132 34.027 29.027 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.965 33.541 27.323 1.00 0.00 H new ATOM 168 N SER A 11 28.166 31.330 28.547 1.00 0.00 N ATOM 169 CA SER A 11 29.064 30.635 29.482 1.00 0.00 C ATOM 170 C SER A 11 30.530 30.706 29.039 1.00 0.00 C ATOM 171 O SER A 11 31.400 31.063 29.837 1.00 0.00 O ATOM 172 CB SER A 11 28.602 29.188 29.644 1.00 0.00 C ATOM 173 OG SER A 11 29.524 28.448 30.421 1.00 0.00 O ATOM 0 H SER A 11 27.763 30.710 27.845 1.00 0.00 H new ATOM 0 HA SER A 11 29.013 31.140 30.447 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.621 29.166 30.118 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.493 28.725 28.663 1.00 0.00 H new ATOM 0 HG SER A 11 29.208 27.525 30.513 1.00 0.00 H new ATOM 179 N CYS A 12 30.817 30.494 27.748 1.00 0.00 N ATOM 180 CA CYS A 12 32.148 30.760 27.187 1.00 0.00 C ATOM 181 C CYS A 12 32.506 32.255 27.267 1.00 0.00 C ATOM 182 O CYS A 12 33.683 32.609 27.357 1.00 0.00 O ATOM 183 CB CYS A 12 32.215 30.267 25.737 1.00 0.00 C ATOM 184 SG CYS A 12 32.073 28.476 25.527 1.00 0.00 S ATOM 0 H CYS A 12 30.143 30.138 27.071 1.00 0.00 H new ATOM 0 HA CYS A 12 32.881 30.215 27.782 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.419 30.748 25.169 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.159 30.594 25.302 1.00 0.00 H new ATOM 189 N ARG A 13 31.497 33.136 27.345 1.00 0.00 N ATOM 190 CA ARG A 13 31.676 34.587 27.551 1.00 0.00 C ATOM 191 C ARG A 13 32.319 34.914 28.905 1.00 0.00 C ATOM 192 O ARG A 13 33.023 35.918 29.015 1.00 0.00 O ATOM 193 CB ARG A 13 30.320 35.294 27.404 1.00 0.00 C ATOM 194 CG ARG A 13 30.423 36.803 27.126 1.00 0.00 C ATOM 195 CD ARG A 13 29.029 37.450 27.101 1.00 0.00 C ATOM 196 NE ARG A 13 28.434 37.431 28.446 1.00 0.00 N ATOM 197 CZ ARG A 13 27.170 37.313 28.795 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.174 37.242 27.968 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.856 37.254 30.050 1.00 0.00 N ATOM 0 H ARG A 13 30.518 32.859 27.266 1.00 0.00 H new ATOM 0 HA ARG A 13 32.365 34.951 26.789 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.764 34.824 26.593 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.743 35.142 28.316 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.035 37.278 27.893 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.923 36.968 26.171 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.103 38.477 26.743 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.385 36.915 26.403 1.00 0.00 H new ATOM 0 HE ARG A 13 29.094 37.522 29.218 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.342 37.277 26.963 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.222 37.151 28.323 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.586 37.299 30.761 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.879 37.163 30.327 1.00 0.00 H new ATOM 213 N SER A 14 32.185 34.037 29.907 1.00 0.00 N ATOM 214 CA SER A 14 32.901 34.174 31.182 1.00 0.00 C ATOM 215 C SER A 14 34.425 34.022 31.025 1.00 0.00 C ATOM 216 O SER A 14 35.191 34.644 31.765 1.00 0.00 O ATOM 217 CB SER A 14 32.370 33.181 32.228 1.00 0.00 C ATOM 218 OG SER A 14 32.933 33.486 33.496 1.00 0.00 O ATOM 0 H SER A 14 31.581 33.217 29.858 1.00 0.00 H new ATOM 0 HA SER A 14 32.711 35.189 31.532 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.283 33.235 32.278 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.625 32.161 31.940 1.00 0.00 H new ATOM 0 HG SER A 14 32.594 32.855 34.165 1.00 0.00 H new ATOM 224 N LEU A 15 34.870 33.224 30.046 1.00 0.00 N ATOM 225 CA LEU A 15 36.272 33.081 29.618 1.00 0.00 C ATOM 226 C LEU A 15 36.691 34.094 28.531 1.00 0.00 C ATOM 227 O LEU A 15 37.868 34.135 28.155 1.00 0.00 O ATOM 228 CB LEU A 15 36.502 31.642 29.105 1.00 0.00 C ATOM 229 CG LEU A 15 36.144 30.507 30.081 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.431 29.164 29.411 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.958 30.583 31.375 1.00 0.00 C ATOM 0 H LEU A 15 34.237 32.634 29.506 1.00 0.00 H new ATOM 0 HA LEU A 15 36.893 33.289 30.489 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.920 31.506 28.193 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.552 31.540 28.831 1.00 0.00 H new ATOM 0 HG LEU A 15 35.088 30.609 30.333 1.00 0.00 H new ATOM 0 HD11 LEU A 15 36.180 28.354 30.096 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.830 29.073 28.506 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.488 29.105 29.152 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.672 29.763 32.033 1.00 0.00 H new ATOM 0 HD22 LEU A 15 38.020 30.508 31.142 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.762 31.533 31.873 1.00 0.00 H new ATOM 243 N GLY A 16 35.742 34.876 28.000 1.00 0.00 N ATOM 244 CA GLY A 16 35.924 35.763 26.847 1.00 0.00 C ATOM 245 C GLY A 16 35.970 35.045 25.489 1.00 0.00 C ATOM 246 O GLY A 16 36.559 35.579 24.552 1.00 0.00 O ATOM 0 H GLY A 16 34.794 34.908 28.375 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.111 36.489 26.832 1.00 0.00 H new ATOM 0 HA3 GLY A 16 36.850 36.323 26.979 1.00 0.00 H new ATOM 250 N LEU A 17 35.418 33.835 25.367 1.00 0.00 N ATOM 251 CA LEU A 17 35.460 33.014 24.146 1.00 0.00 C ATOM 252 C LEU A 17 34.092 32.864 23.465 1.00 0.00 C ATOM 253 O LEU A 17 33.041 32.954 24.105 1.00 0.00 O ATOM 254 CB LEU A 17 36.048 31.628 24.473 1.00 0.00 C ATOM 255 CG LEU A 17 37.494 31.615 24.994 1.00 0.00 C ATOM 256 CD1 LEU A 17 38.009 30.186 25.167 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.480 32.353 24.084 1.00 0.00 C ATOM 0 H LEU A 17 34.916 33.384 26.132 1.00 0.00 H new ATOM 0 HA LEU A 17 36.099 33.537 23.435 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.410 31.151 25.218 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.001 31.014 23.573 1.00 0.00 H new ATOM 0 HG LEU A 17 37.447 32.134 25.951 1.00 0.00 H new ATOM 0 HD11 LEU A 17 39.034 30.211 25.537 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.379 29.656 25.881 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.982 29.671 24.207 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.480 32.303 24.515 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.485 31.886 23.099 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.178 33.396 23.990 1.00 0.00 H new ATOM 269 N LEU A 18 34.132 32.554 22.167 1.00 0.00 N ATOM 270 CA LEU A 18 32.979 32.154 21.365 1.00 0.00 C ATOM 271 C LEU A 18 32.486 30.761 21.782 1.00 0.00 C ATOM 272 O LEU A 18 33.279 29.820 21.824 1.00 0.00 O ATOM 273 CB LEU A 18 33.387 32.180 19.883 1.00 0.00 C ATOM 274 CG LEU A 18 32.324 31.662 18.897 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.021 32.459 18.969 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.859 31.780 17.472 1.00 0.00 C ATOM 0 H LEU A 18 34.999 32.576 21.629 1.00 0.00 H new ATOM 0 HA LEU A 18 32.154 32.847 21.526 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.642 33.205 19.612 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.292 31.584 19.762 1.00 0.00 H new ATOM 0 HG LEU A 18 32.115 30.627 19.169 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.306 32.053 18.254 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.607 32.390 19.975 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.220 33.504 18.730 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.109 31.414 16.770 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.083 32.824 17.253 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.768 31.186 17.374 1.00 0.00 H new ATOM 288 N GLY A 19 31.183 30.630 22.036 1.00 0.00 N ATOM 289 CA GLY A 19 30.504 29.353 22.253 1.00 0.00 C ATOM 290 C GLY A 19 29.975 28.724 20.957 1.00 0.00 C ATOM 291 O GLY A 19 29.258 29.375 20.192 1.00 0.00 O ATOM 0 H GLY A 19 30.555 31.431 22.098 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.194 28.658 22.732 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.673 29.503 22.943 1.00 0.00 H new ATOM 295 N LYS A 20 30.290 27.439 20.759 1.00 0.00 N ATOM 296 CA LYS A 20 29.819 26.534 19.696 1.00 0.00 C ATOM 297 C LYS A 20 29.492 25.156 20.287 1.00 0.00 C ATOM 298 O LYS A 20 30.172 24.733 21.219 1.00 0.00 O ATOM 299 CB LYS A 20 30.937 26.407 18.642 1.00 0.00 C ATOM 300 CG LYS A 20 30.501 26.830 17.241 1.00 0.00 C ATOM 301 CD LYS A 20 30.155 28.323 17.120 1.00 0.00 C ATOM 302 CE LYS A 20 30.039 28.581 15.624 1.00 0.00 C ATOM 303 NZ LYS A 20 29.514 29.919 15.266 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.935 26.962 21.389 1.00 0.00 H new ATOM 0 HA LYS A 20 28.915 26.932 19.236 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.787 27.016 18.949 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.281 25.373 18.611 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.298 26.594 16.536 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.632 26.241 16.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.222 28.555 17.634 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.929 28.945 17.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.023 28.458 15.171 1.00 0.00 H new ATOM 0 HE3 LYS A 20 29.390 27.822 15.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.468 30.008 14.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.561 30.036 15.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.143 30.653 15.649 1.00 0.00 H new ATOM 317 N CYS A 21 28.510 24.422 19.759 1.00 0.00 N ATOM 318 CA CYS A 21 28.265 23.033 20.165 1.00 0.00 C ATOM 319 C CYS A 21 28.815 22.042 19.121 1.00 0.00 C ATOM 320 O CYS A 21 28.488 22.120 17.936 1.00 0.00 O ATOM 321 CB CYS A 21 26.785 22.835 20.534 1.00 0.00 C ATOM 322 SG CYS A 21 25.582 22.661 19.187 1.00 0.00 S ATOM 0 H CYS A 21 27.868 24.767 19.046 1.00 0.00 H new ATOM 0 HA CYS A 21 28.823 22.811 21.074 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.714 21.946 21.161 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.478 23.683 21.147 1.00 0.00 H new ATOM 327 N ILE A 22 29.663 21.093 19.541 1.00 0.00 N ATOM 328 CA ILE A 22 30.264 20.071 18.649 1.00 0.00 C ATOM 329 C ILE A 22 29.329 18.870 18.403 1.00 0.00 C ATOM 330 O ILE A 22 29.478 18.122 17.434 1.00 0.00 O ATOM 331 CB ILE A 22 31.646 19.650 19.199 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.443 18.837 18.159 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.549 18.888 20.532 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.924 18.686 18.519 1.00 0.00 C ATOM 0 H ILE A 22 29.958 21.006 20.514 1.00 0.00 H new ATOM 0 HA ILE A 22 30.409 20.518 17.666 1.00 0.00 H new ATOM 0 HB ILE A 22 32.188 20.574 19.401 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.997 17.847 18.061 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.360 19.322 17.186 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.549 18.618 20.870 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.072 19.522 21.280 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.957 17.984 20.392 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.428 18.104 17.748 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.384 19.672 18.589 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.015 18.174 19.477 1.00 0.00 H new ATOM 346 N GLY A 23 28.345 18.716 19.283 1.00 0.00 N ATOM 347 CA GLY A 23 27.285 17.709 19.298 1.00 0.00 C ATOM 348 C GLY A 23 26.315 18.123 20.401 1.00 0.00 C ATOM 349 O GLY A 23 25.709 19.191 20.311 1.00 0.00 O ATOM 0 H GLY A 23 28.260 19.350 20.077 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.780 17.662 18.333 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.694 16.717 19.492 1.00 0.00 H new ATOM 353 N GLU A 24 26.232 17.330 21.469 1.00 0.00 N ATOM 354 CA GLU A 24 25.585 17.736 22.726 1.00 0.00 C ATOM 355 C GLU A 24 26.514 18.683 23.526 1.00 0.00 C ATOM 356 O GLU A 24 26.049 19.582 24.227 1.00 0.00 O ATOM 357 CB GLU A 24 25.233 16.492 23.572 1.00 0.00 C ATOM 358 CG GLU A 24 24.204 15.542 22.931 1.00 0.00 C ATOM 359 CD GLU A 24 23.916 14.299 23.788 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.614 13.263 23.639 1.00 0.00 O ATOM 361 OE2 GLU A 24 22.953 14.323 24.592 1.00 0.00 O1- ATOM 0 H GLU A 24 26.612 16.384 21.491 1.00 0.00 H new ATOM 0 HA GLU A 24 24.664 18.269 22.489 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.148 15.934 23.769 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.848 16.823 24.536 1.00 0.00 H new ATOM 0 HG2 GLU A 24 23.273 16.084 22.763 1.00 0.00 H new ATOM 0 HG3 GLU A 24 24.569 15.226 21.954 1.00 0.00 H new ATOM 368 N GLU A 25 27.832 18.494 23.400 1.00 0.00 N ATOM 369 CA GLU A 25 28.910 19.181 24.132 1.00 0.00 C ATOM 370 C GLU A 25 29.202 20.623 23.645 1.00 0.00 C ATOM 371 O GLU A 25 29.290 20.876 22.441 1.00 0.00 O ATOM 372 CB GLU A 25 30.147 18.269 24.005 1.00 0.00 C ATOM 373 CG GLU A 25 31.471 18.768 24.602 1.00 0.00 C ATOM 374 CD GLU A 25 31.647 18.484 26.099 1.00 0.00 C ATOM 375 OE1 GLU A 25 30.703 18.021 26.790 1.00 0.00 O ATOM 376 OE2 GLU A 25 32.766 18.735 26.599 1.00 0.00 O1- ATOM 0 H GLU A 25 28.203 17.811 22.739 1.00 0.00 H new ATOM 0 HA GLU A 25 28.610 19.329 25.169 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.908 17.314 24.473 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.311 18.073 22.945 1.00 0.00 H new ATOM 0 HG2 GLU A 25 32.296 18.306 24.059 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.545 19.843 24.439 1.00 0.00 H new ATOM 383 N CYS A 26 29.422 21.553 24.585 1.00 0.00 N ATOM 384 CA CYS A 26 29.833 22.947 24.353 1.00 0.00 C ATOM 385 C CYS A 26 31.368 23.120 24.287 1.00 0.00 C ATOM 386 O CYS A 26 32.106 22.672 25.174 1.00 0.00 O ATOM 387 CB CYS A 26 29.223 23.816 25.469 1.00 0.00 C ATOM 388 SG CYS A 26 29.832 25.524 25.631 1.00 0.00 S ATOM 0 H CYS A 26 29.313 21.344 25.577 1.00 0.00 H new ATOM 0 HA CYS A 26 29.464 23.262 23.377 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.145 23.857 25.313 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.388 23.308 26.419 1.00 0.00 H new ATOM 393 N LYS A 27 31.853 23.817 23.255 1.00 0.00 N ATOM 394 CA LYS A 27 33.234 24.266 23.042 1.00 0.00 C ATOM 395 C LYS A 27 33.361 25.788 23.175 1.00 0.00 C ATOM 396 O LYS A 27 32.495 26.530 22.717 1.00 0.00 O ATOM 397 CB LYS A 27 33.685 23.847 21.632 1.00 0.00 C ATOM 398 CG LYS A 27 33.513 22.359 21.280 1.00 0.00 C ATOM 399 CD LYS A 27 34.561 21.422 21.888 1.00 0.00 C ATOM 400 CE LYS A 27 34.469 21.174 23.399 1.00 0.00 C ATOM 401 NZ LYS A 27 35.453 20.148 23.811 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.245 24.104 22.488 1.00 0.00 H new ATOM 0 HA LYS A 27 33.863 23.805 23.804 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.129 24.438 20.904 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.737 24.107 21.517 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.525 22.036 21.608 1.00 0.00 H new ATOM 0 HG3 LYS A 27 33.539 22.253 20.195 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.493 20.460 21.380 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.549 21.828 21.669 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.654 22.103 23.939 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.462 20.848 23.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 35.380 19.989 24.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.258 19.259 23.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.413 20.474 23.578 1.00 0.00 H new ATOM 415 N CYS A 28 34.489 26.228 23.729 1.00 0.00 N ATOM 416 CA CYS A 28 34.909 27.627 23.828 1.00 0.00 C ATOM 417 C CYS A 28 36.165 27.849 22.967 1.00 0.00 C ATOM 418 O CYS A 28 37.171 27.143 23.121 1.00 0.00 O ATOM 419 CB CYS A 28 35.115 28.005 25.298 1.00 0.00 C ATOM 420 SG CYS A 28 33.729 27.692 26.428 1.00 0.00 S ATOM 0 H CYS A 28 35.169 25.589 24.141 1.00 0.00 H new ATOM 0 HA CYS A 28 34.133 28.287 23.439 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.985 27.463 25.669 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.358 29.067 25.345 1.00 0.00 H new ATOM 425 N VAL A 29 36.119 28.826 22.058 1.00 0.00 N ATOM 426 CA VAL A 29 37.121 29.034 20.987 1.00 0.00 C ATOM 427 C VAL A 29 37.320 30.520 20.638 1.00 0.00 C ATOM 428 O VAL A 29 36.497 31.354 21.022 1.00 0.00 O ATOM 429 CB VAL A 29 36.720 28.255 19.708 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.785 26.742 19.926 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.330 28.618 19.167 1.00 0.00 C ATOM 0 H VAL A 29 35.369 29.517 22.038 1.00 0.00 H new ATOM 0 HA VAL A 29 38.067 28.655 21.373 1.00 0.00 H new ATOM 0 HB VAL A 29 37.454 28.558 18.961 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.497 26.229 19.008 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.801 26.457 20.198 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.103 26.460 20.728 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.123 28.031 18.272 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.577 28.402 19.925 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.302 29.679 18.920 1.00 0.00 H new ATOM 441 N PRO A 30 38.393 30.888 19.908 1.00 0.00 N ATOM 442 CA PRO A 30 38.541 32.226 19.334 1.00 0.00 C ATOM 443 C PRO A 30 37.395 32.577 18.373 1.00 0.00 C ATOM 444 O PRO A 30 36.927 31.724 17.609 1.00 0.00 O ATOM 445 CB PRO A 30 39.895 32.226 18.614 1.00 0.00 C ATOM 446 CG PRO A 30 40.679 31.140 19.347 1.00 0.00 C ATOM 447 CD PRO A 30 39.599 30.109 19.663 1.00 0.00 C ATOM 0 HA PRO A 30 38.501 32.987 20.114 1.00 0.00 H new ATOM 0 HB2 PRO A 30 39.787 31.999 17.553 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.388 33.195 18.684 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.470 30.721 18.725 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.153 31.522 20.251 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.460 29.417 18.833 1.00 0.00 H new ATOM 0 HD3 PRO A 30 39.867 29.512 20.535 1.00 0.00 H new