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= -0.0346 X(o=-0.035,f=-0.035) USER MOD Single : A 11 SER OG : rot 71:sc= 1.24 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 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.01 K(o=-1,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.728 25.959 19.433 1.00 0.00 N ATOM 34 CA CYS A 3 17.017 26.566 19.771 1.00 0.00 C ATOM 35 C CYS A 3 17.339 27.842 18.970 1.00 0.00 C ATOM 36 O CYS A 3 16.894 28.027 17.832 1.00 0.00 O ATOM 37 CB CYS A 3 18.108 25.502 19.628 1.00 0.00 C ATOM 38 SG CYS A 3 18.462 24.952 17.944 1.00 0.00 S ATOM 0 HA CYS A 3 16.966 26.910 20.804 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.028 25.893 20.062 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.820 24.633 20.220 1.00 0.00 H new ATOM 43 N ASN A 4 18.175 28.695 19.567 1.00 0.00 N ATOM 44 CA ASN A 4 18.748 29.906 18.989 1.00 0.00 C ATOM 45 C ASN A 4 20.226 29.955 19.432 1.00 0.00 C ATOM 46 O ASN A 4 20.523 30.183 20.604 1.00 0.00 O ATOM 47 CB ASN A 4 17.940 31.137 19.458 1.00 0.00 C ATOM 48 CG ASN A 4 16.436 31.031 19.267 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.692 30.656 20.167 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.923 31.368 18.109 1.00 0.00 N ATOM 0 H ASN A 4 18.487 28.546 20.527 1.00 0.00 H new ATOM 0 HA ASN A 4 18.702 29.908 17.900 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.146 31.306 20.515 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.298 32.014 18.919 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.915 31.317 17.964 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.532 31.681 17.353 1.00 0.00 H new ATOM 57 N LEU A 5 21.158 29.678 18.518 1.00 0.00 N ATOM 58 CA LEU A 5 22.584 29.447 18.813 1.00 0.00 C ATOM 59 C LEU A 5 23.232 30.591 19.616 1.00 0.00 C ATOM 60 O LEU A 5 23.920 30.334 20.603 1.00 0.00 O ATOM 61 CB LEU A 5 23.335 29.195 17.488 1.00 0.00 C ATOM 62 CG LEU A 5 24.482 28.167 17.570 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.110 27.988 16.187 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.601 28.550 18.536 1.00 0.00 C ATOM 0 H LEU A 5 20.942 29.605 17.524 1.00 0.00 H new ATOM 0 HA LEU A 5 22.656 28.568 19.454 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.617 28.856 16.741 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.742 30.142 17.133 1.00 0.00 H new ATOM 0 HG LEU A 5 24.024 27.250 17.942 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.920 27.261 16.247 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.354 27.632 15.487 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.504 28.943 15.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.366 27.774 18.533 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.043 29.496 18.224 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.194 28.654 19.542 1.00 0.00 H new ATOM 76 N ARG A 6 22.962 31.849 19.255 1.00 0.00 N ATOM 77 CA ARG A 6 23.482 33.035 19.957 1.00 0.00 C ATOM 78 C ARG A 6 22.976 33.115 21.406 1.00 0.00 C ATOM 79 O ARG A 6 23.768 33.355 22.316 1.00 0.00 O ATOM 80 CB ARG A 6 23.173 34.264 19.079 1.00 0.00 C ATOM 81 CG ARG A 6 23.802 35.608 19.487 1.00 0.00 C ATOM 82 CD ARG A 6 23.111 36.356 20.637 1.00 0.00 C ATOM 83 NE ARG A 6 21.656 36.472 20.438 1.00 0.00 N ATOM 84 CZ ARG A 6 20.787 36.986 21.281 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.136 37.781 22.252 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.535 36.678 21.175 1.00 0.00 N ATOM 0 H ARG A 6 22.369 32.079 18.458 1.00 0.00 H new ATOM 0 HA ARG A 6 24.563 32.981 20.083 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.493 34.039 18.062 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.091 34.394 19.052 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.840 35.430 19.768 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.816 36.260 18.613 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.306 35.835 21.575 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.543 37.353 20.730 1.00 0.00 H new ATOM 0 HE ARG A 6 21.285 36.118 19.557 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.117 38.028 22.382 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.428 38.157 22.883 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.227 36.040 20.441 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.856 37.073 21.825 1.00 0.00 H new ATOM 100 N ARG A 7 21.696 32.816 21.663 1.00 0.00 N ATOM 101 CA ARG A 7 21.132 32.707 23.032 1.00 0.00 C ATOM 102 C ARG A 7 21.651 31.474 23.793 1.00 0.00 C ATOM 103 O ARG A 7 21.827 31.536 25.011 1.00 0.00 O ATOM 104 CB ARG A 7 19.589 32.721 22.960 1.00 0.00 C ATOM 105 CG ARG A 7 18.925 33.621 24.018 1.00 0.00 C ATOM 106 CD ARG A 7 19.165 33.241 25.488 1.00 0.00 C ATOM 107 NE ARG A 7 18.681 31.882 25.801 1.00 0.00 N ATOM 108 CZ ARG A 7 17.558 31.553 26.413 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.719 32.415 26.909 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.247 30.298 26.527 1.00 0.00 N ATOM 0 H ARG A 7 21.011 32.640 20.928 1.00 0.00 H new ATOM 0 HA ARG A 7 21.471 33.572 23.603 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.284 33.056 21.969 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.220 31.702 23.080 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.277 34.642 23.867 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.850 33.624 23.837 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.231 33.305 25.708 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.663 33.961 26.134 1.00 0.00 H new ATOM 0 HE ARG A 7 19.282 31.110 25.512 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.912 33.414 26.837 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.868 32.092 27.370 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.866 29.582 26.147 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.383 30.027 26.997 1.00 0.00 H new ATOM 124 N CYS A 8 21.946 30.376 23.098 1.00 0.00 N ATOM 125 CA CYS A 8 22.615 29.201 23.667 1.00 0.00 C ATOM 126 C CYS A 8 24.050 29.512 24.144 1.00 0.00 C ATOM 127 O CYS A 8 24.374 29.256 25.303 1.00 0.00 O ATOM 128 CB CYS A 8 22.569 28.065 22.636 1.00 0.00 C ATOM 129 SG CYS A 8 23.451 26.544 23.077 1.00 0.00 S ATOM 0 H CYS A 8 21.724 30.274 22.108 1.00 0.00 H new ATOM 0 HA CYS A 8 22.084 28.887 24.566 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.525 27.813 22.451 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.979 28.438 21.697 1.00 0.00 H new ATOM 134 N GLU A 9 24.870 30.162 23.310 1.00 0.00 N ATOM 135 CA GLU A 9 26.185 30.691 23.697 1.00 0.00 C ATOM 136 C GLU A 9 26.108 31.601 24.931 1.00 0.00 C ATOM 137 O GLU A 9 26.820 31.348 25.900 1.00 0.00 O ATOM 138 CB GLU A 9 26.830 31.453 22.517 1.00 0.00 C ATOM 139 CG GLU A 9 27.879 30.615 21.776 1.00 0.00 C ATOM 140 CD GLU A 9 29.262 30.705 22.413 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.194 31.222 21.753 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.432 30.254 23.566 1.00 0.00 O1- ATOM 0 H GLU A 9 24.636 30.338 22.333 1.00 0.00 H new ATOM 0 HA GLU A 9 26.807 29.836 23.960 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.052 31.756 21.817 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.296 32.365 22.890 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.559 29.573 21.758 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.938 30.948 20.740 1.00 0.00 H new ATOM 149 N LEU A 10 25.191 32.576 24.964 1.00 0.00 N ATOM 150 CA LEU A 10 25.008 33.460 26.123 1.00 0.00 C ATOM 151 C LEU A 10 24.588 32.695 27.387 1.00 0.00 C ATOM 152 O LEU A 10 24.988 33.066 28.493 1.00 0.00 O ATOM 153 CB LEU A 10 23.951 34.529 25.796 1.00 0.00 C ATOM 154 CG LEU A 10 24.398 35.582 24.772 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.200 36.438 24.376 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.472 36.514 25.331 1.00 0.00 C ATOM 0 H LEU A 10 24.556 32.774 24.190 1.00 0.00 H new ATOM 0 HA LEU A 10 25.971 33.927 26.329 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.057 34.033 25.419 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.669 35.036 26.719 1.00 0.00 H new ATOM 0 HG LEU A 10 24.811 35.046 23.918 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.513 37.187 23.649 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.430 35.805 23.936 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.800 36.935 25.260 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.755 37.241 24.570 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.082 37.037 26.204 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.346 35.930 25.619 1.00 0.00 H new ATOM 168 N SER A 11 23.814 31.619 27.240 1.00 0.00 N ATOM 169 CA SER A 11 23.388 30.788 28.367 1.00 0.00 C ATOM 170 C SER A 11 24.541 29.957 28.943 1.00 0.00 C ATOM 171 O SER A 11 24.656 29.820 30.164 1.00 0.00 O ATOM 172 CB SER A 11 22.221 29.888 27.960 1.00 0.00 C ATOM 173 OG SER A 11 21.142 30.694 27.517 1.00 0.00 O ATOM 0 H SER A 11 23.465 31.299 26.337 1.00 0.00 H new ATOM 0 HA SER A 11 23.054 31.461 29.157 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.531 29.207 27.167 1.00 0.00 H new ATOM 0 HB3 SER A 11 21.909 29.273 28.804 1.00 0.00 H new ATOM 0 HG SER A 11 21.366 31.094 26.651 1.00 0.00 H new ATOM 179 N CYS A 12 25.435 29.455 28.085 1.00 0.00 N ATOM 180 CA CYS A 12 26.672 28.784 28.489 1.00 0.00 C ATOM 181 C CYS A 12 27.747 29.764 29.005 1.00 0.00 C ATOM 182 O CYS A 12 28.535 29.398 29.881 1.00 0.00 O ATOM 183 CB CYS A 12 27.199 27.961 27.307 1.00 0.00 C ATOM 184 SG CYS A 12 26.061 26.718 26.633 1.00 0.00 S ATOM 0 H CYS A 12 25.316 29.505 27.073 1.00 0.00 H new ATOM 0 HA CYS A 12 26.442 28.128 29.329 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.472 28.647 26.505 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.113 27.456 27.620 1.00 0.00 H new ATOM 189 N ARG A 13 27.766 31.020 28.529 1.00 0.00 N ATOM 190 CA ARG A 13 28.714 32.083 28.923 1.00 0.00 C ATOM 191 C ARG A 13 28.703 32.341 30.429 1.00 0.00 C ATOM 192 O ARG A 13 29.762 32.481 31.033 1.00 0.00 O ATOM 193 CB ARG A 13 28.363 33.360 28.135 1.00 0.00 C ATOM 194 CG ARG A 13 29.422 34.469 28.204 1.00 0.00 C ATOM 195 CD ARG A 13 28.927 35.756 27.522 1.00 0.00 C ATOM 196 NE ARG A 13 27.909 36.442 28.342 1.00 0.00 N ATOM 197 CZ ARG A 13 27.353 37.623 28.144 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.541 38.335 27.073 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.564 38.103 29.057 1.00 0.00 N ATOM 0 H ARG A 13 27.095 31.339 27.830 1.00 0.00 H new ATOM 0 HA ARG A 13 29.727 31.761 28.683 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.204 33.093 27.090 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.419 33.754 28.511 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.666 34.677 29.246 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.339 34.130 27.723 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.770 36.426 27.350 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.507 35.514 26.546 1.00 0.00 H new ATOM 0 HE ARG A 13 27.594 35.937 29.170 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.146 37.987 26.329 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.084 39.242 26.977 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.384 37.569 29.907 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.124 39.014 28.924 1.00 0.00 H new ATOM 213 N SER A 14 27.530 32.330 31.059 1.00 0.00 N ATOM 214 CA SER A 14 27.404 32.451 32.526 1.00 0.00 C ATOM 215 C SER A 14 27.952 31.225 33.278 1.00 0.00 C ATOM 216 O SER A 14 28.429 31.367 34.405 1.00 0.00 O ATOM 217 CB SER A 14 25.937 32.648 32.903 1.00 0.00 C ATOM 218 OG SER A 14 25.412 33.803 32.275 1.00 0.00 O ATOM 0 H SER A 14 26.636 32.238 30.576 1.00 0.00 H new ATOM 0 HA SER A 14 28.001 33.313 32.822 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.359 31.772 32.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.843 32.741 33.985 1.00 0.00 H new ATOM 0 HG SER A 14 24.471 33.913 32.526 1.00 0.00 H new ATOM 224 N LEU A 15 27.944 30.037 32.654 1.00 0.00 N ATOM 225 CA LEU A 15 28.557 28.807 33.182 1.00 0.00 C ATOM 226 C LEU A 15 30.086 28.742 32.958 1.00 0.00 C ATOM 227 O LEU A 15 30.768 27.963 33.636 1.00 0.00 O ATOM 228 CB LEU A 15 27.878 27.566 32.559 1.00 0.00 C ATOM 229 CG LEU A 15 26.340 27.512 32.623 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.846 26.199 32.014 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.800 27.610 34.049 1.00 0.00 C ATOM 0 H LEU A 15 27.500 29.901 31.746 1.00 0.00 H new ATOM 0 HA LEU A 15 28.399 28.818 34.260 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.177 27.504 31.513 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.270 26.679 33.056 1.00 0.00 H new ATOM 0 HG LEU A 15 25.975 28.373 32.063 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.758 26.163 32.060 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.167 26.137 30.974 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.261 25.360 32.573 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.711 27.566 34.029 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.186 26.781 34.642 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.117 28.553 34.494 1.00 0.00 H new ATOM 243 N GLY A 16 30.609 29.542 32.021 1.00 0.00 N ATOM 244 CA GLY A 16 32.005 29.575 31.571 1.00 0.00 C ATOM 245 C GLY A 16 32.272 28.676 30.353 1.00 0.00 C ATOM 246 O GLY A 16 33.431 28.449 29.988 1.00 0.00 O ATOM 0 H GLY A 16 30.034 30.225 31.527 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.275 30.601 31.323 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.652 29.265 32.392 1.00 0.00 H new ATOM 250 N LEU A 17 31.207 28.151 29.734 1.00 0.00 N ATOM 251 CA LEU A 17 31.239 27.141 28.673 1.00 0.00 C ATOM 252 C LEU A 17 30.870 27.737 27.307 1.00 0.00 C ATOM 253 O LEU A 17 30.254 28.801 27.237 1.00 0.00 O ATOM 254 CB LEU A 17 30.291 25.977 29.023 1.00 0.00 C ATOM 255 CG LEU A 17 30.368 25.412 30.446 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.340 24.300 30.643 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.754 24.877 30.802 1.00 0.00 C ATOM 0 H LEU A 17 30.256 28.433 29.972 1.00 0.00 H new ATOM 0 HA LEU A 17 32.260 26.766 28.601 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.268 26.310 28.847 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.485 25.162 28.325 1.00 0.00 H new ATOM 0 HG LEU A 17 30.152 26.247 31.112 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.412 23.914 31.660 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.339 24.697 30.476 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.534 23.495 29.934 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.744 24.491 31.821 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.023 24.076 30.113 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.485 25.682 30.726 1.00 0.00 H new ATOM 269 N LEU A 18 31.172 27.031 26.217 1.00 0.00 N ATOM 270 CA LEU A 18 30.754 27.402 24.854 1.00 0.00 C ATOM 271 C LEU A 18 29.440 26.711 24.490 1.00 0.00 C ATOM 272 O LEU A 18 29.260 25.548 24.839 1.00 0.00 O ATOM 273 CB LEU A 18 31.828 27.018 23.824 1.00 0.00 C ATOM 274 CG LEU A 18 33.229 27.611 24.076 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.227 27.016 23.082 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.238 29.133 23.916 1.00 0.00 C ATOM 0 H LEU A 18 31.721 26.172 26.251 1.00 0.00 H new ATOM 0 HA LEU A 18 30.615 28.483 24.835 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.911 25.931 23.799 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.490 27.335 22.837 1.00 0.00 H new ATOM 0 HG LEU A 18 33.508 27.365 25.100 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.216 27.437 23.263 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.265 25.934 23.208 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.913 27.252 22.065 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.243 29.512 24.102 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.933 29.394 22.903 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.545 29.578 24.630 1.00 0.00 H new ATOM 288 N GLY A 19 28.544 27.390 23.771 1.00 0.00 N ATOM 289 CA GLY A 19 27.245 26.834 23.355 1.00 0.00 C ATOM 290 C GLY A 19 27.124 26.472 21.867 1.00 0.00 C ATOM 291 O GLY A 19 27.689 27.151 21.010 1.00 0.00 O ATOM 0 H GLY A 19 28.696 28.348 23.456 1.00 0.00 H new ATOM 0 HA2 GLY A 19 27.047 25.939 23.945 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.466 27.556 23.599 1.00 0.00 H new ATOM 295 N LYS A 20 26.361 25.411 21.566 1.00 0.00 N ATOM 296 CA LYS A 20 25.895 25.011 20.219 1.00 0.00 C ATOM 297 C LYS A 20 24.519 24.339 20.322 1.00 0.00 C ATOM 298 O LYS A 20 24.221 23.706 21.335 1.00 0.00 O ATOM 299 CB LYS A 20 26.860 24.044 19.494 1.00 0.00 C ATOM 300 CG LYS A 20 28.233 24.619 19.104 1.00 0.00 C ATOM 301 CD LYS A 20 29.322 24.357 20.158 1.00 0.00 C ATOM 302 CE LYS A 20 30.554 25.245 19.960 1.00 0.00 C ATOM 303 NZ LYS A 20 31.234 25.020 18.665 1.00 0.00 N1+ ATOM 0 H LYS A 20 26.032 24.772 22.290 1.00 0.00 H new ATOM 0 HA LYS A 20 25.846 25.928 19.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.021 23.177 20.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.369 23.685 18.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.545 24.185 18.154 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.139 25.694 18.948 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.910 24.529 21.152 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.622 23.310 20.114 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.255 26.291 20.029 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.260 25.062 20.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.058 25.650 18.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.548 24.030 18.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.574 25.221 17.887 1.00 0.00 H new ATOM 317 N CYS A 21 23.680 24.451 19.290 1.00 0.00 N ATOM 318 CA CYS A 21 22.462 23.639 19.195 1.00 0.00 C ATOM 319 C CYS A 21 22.788 22.287 18.543 1.00 0.00 C ATOM 320 O CYS A 21 23.592 22.248 17.611 1.00 0.00 O ATOM 321 CB CYS A 21 21.385 24.405 18.428 1.00 0.00 C ATOM 322 SG CYS A 21 19.834 23.490 18.246 1.00 0.00 S ATOM 0 H CYS A 21 23.820 25.093 18.510 1.00 0.00 H new ATOM 0 HA CYS A 21 22.071 23.437 20.192 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.184 25.345 18.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.766 24.658 17.439 1.00 0.00 H new ATOM 327 N ILE A 22 22.196 21.183 19.019 1.00 0.00 N ATOM 328 CA ILE A 22 22.519 19.825 18.520 1.00 0.00 C ATOM 329 C ILE A 22 21.382 19.166 17.746 1.00 0.00 C ATOM 330 O ILE A 22 21.579 18.600 16.671 1.00 0.00 O ATOM 331 CB ILE A 22 23.103 18.946 19.650 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.339 19.584 20.332 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.448 17.535 19.152 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.557 19.840 19.430 1.00 0.00 C ATOM 0 H ILE A 22 21.487 21.197 19.752 1.00 0.00 H new ATOM 0 HA ILE A 22 23.303 19.938 17.771 1.00 0.00 H new ATOM 0 HB ILE A 22 22.316 18.871 20.400 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.035 20.533 20.774 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.650 18.936 21.152 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.856 16.948 19.975 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.547 17.052 18.773 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.187 17.602 18.353 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.358 20.288 20.018 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.902 18.896 19.007 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.277 20.518 18.624 1.00 0.00 H new ATOM 346 N GLY A 23 20.187 19.340 18.268 1.00 0.00 N ATOM 347 CA GLY A 23 18.922 18.819 17.739 1.00 0.00 C ATOM 348 C GLY A 23 17.717 19.532 18.345 1.00 0.00 C ATOM 349 O GLY A 23 17.096 19.025 19.276 1.00 0.00 O ATOM 0 H GLY A 23 20.053 19.879 19.123 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.906 18.935 16.655 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.854 17.751 17.946 1.00 0.00 H new ATOM 353 N GLU A 24 17.436 20.746 17.872 1.00 0.00 N ATOM 354 CA GLU A 24 16.417 21.672 18.414 1.00 0.00 C ATOM 355 C GLU A 24 16.616 22.102 19.888 1.00 0.00 C ATOM 356 O GLU A 24 15.775 22.810 20.444 1.00 0.00 O ATOM 357 CB GLU A 24 14.977 21.171 18.144 1.00 0.00 C ATOM 358 CG GLU A 24 14.679 20.896 16.660 1.00 0.00 C ATOM 359 CD GLU A 24 13.193 20.610 16.384 1.00 0.00 C ATOM 360 OE1 GLU A 24 12.469 20.108 17.276 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.732 20.850 15.240 1.00 0.00 O1- ATOM 0 H GLU A 24 17.927 21.136 17.068 1.00 0.00 H new ATOM 0 HA GLU A 24 16.572 22.592 17.850 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.808 20.257 18.713 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.270 21.913 18.515 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.993 21.755 16.068 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.274 20.045 16.328 1.00 0.00 H new ATOM 368 N GLU A 25 17.729 21.726 20.526 1.00 0.00 N ATOM 369 CA GLU A 25 18.069 22.028 21.922 1.00 0.00 C ATOM 370 C GLU A 25 19.561 22.364 22.091 1.00 0.00 C ATOM 371 O GLU A 25 20.433 21.812 21.407 1.00 0.00 O ATOM 372 CB GLU A 25 17.629 20.850 22.815 1.00 0.00 C ATOM 373 CG GLU A 25 18.092 20.830 24.284 1.00 0.00 C ATOM 374 CD GLU A 25 17.532 21.965 25.150 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.385 23.109 24.667 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.234 21.742 26.349 1.00 0.00 O1- ATOM 0 H GLU A 25 18.452 21.177 20.062 1.00 0.00 H new ATOM 0 HA GLU A 25 17.530 22.922 22.234 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.539 20.819 22.810 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.976 19.930 22.345 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.804 19.877 24.728 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.181 20.877 24.308 1.00 0.00 H new ATOM 383 N CYS A 26 19.849 23.277 23.018 1.00 0.00 N ATOM 384 CA CYS A 26 21.189 23.760 23.355 1.00 0.00 C ATOM 385 C CYS A 26 22.020 22.733 24.152 1.00 0.00 C ATOM 386 O CYS A 26 21.513 22.091 25.073 1.00 0.00 O ATOM 387 CB CYS A 26 21.016 25.062 24.150 1.00 0.00 C ATOM 388 SG CYS A 26 22.529 25.857 24.753 1.00 0.00 S ATOM 0 H CYS A 26 19.122 23.720 23.580 1.00 0.00 H new ATOM 0 HA CYS A 26 21.749 23.929 22.435 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.484 25.776 23.521 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.376 24.854 25.008 1.00 0.00 H new ATOM 393 N LYS A 27 23.322 22.642 23.855 1.00 0.00 N ATOM 394 CA LYS A 27 24.333 21.894 24.625 1.00 0.00 C ATOM 395 C LYS A 27 25.567 22.777 24.845 1.00 0.00 C ATOM 396 O LYS A 27 26.035 23.409 23.895 1.00 0.00 O ATOM 397 CB LYS A 27 24.684 20.585 23.887 1.00 0.00 C ATOM 398 CG LYS A 27 25.616 19.667 24.700 1.00 0.00 C ATOM 399 CD LYS A 27 26.124 18.442 23.920 1.00 0.00 C ATOM 400 CE LYS A 27 25.030 17.415 23.604 1.00 0.00 C ATOM 401 NZ LYS A 27 25.584 16.264 22.854 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.720 23.106 23.038 1.00 0.00 H new ATOM 0 HA LYS A 27 23.937 21.626 25.604 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.765 20.047 23.656 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.160 20.827 22.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.473 20.248 25.043 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.087 19.325 25.589 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.575 18.778 22.986 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.911 17.956 24.497 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.576 17.065 24.531 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.240 17.888 23.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.824 15.583 22.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.996 16.598 21.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.321 15.801 23.423 1.00 0.00 H new ATOM 415 N CYS A 28 26.108 22.803 26.062 1.00 0.00 N ATOM 416 CA CYS A 28 27.392 23.449 26.360 1.00 0.00 C ATOM 417 C CYS A 28 28.568 22.452 26.315 1.00 0.00 C ATOM 418 O CYS A 28 28.401 21.274 26.644 1.00 0.00 O ATOM 419 CB CYS A 28 27.345 24.157 27.724 1.00 0.00 C ATOM 420 SG CYS A 28 25.926 25.243 28.033 1.00 0.00 S ATOM 0 H CYS A 28 25.668 22.375 26.876 1.00 0.00 H new ATOM 0 HA CYS A 28 27.562 24.193 25.582 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.366 23.395 28.503 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.255 24.748 27.832 1.00 0.00 H new ATOM 425 N VAL A 29 29.765 22.943 25.977 1.00 0.00 N ATOM 426 CA VAL A 29 31.047 22.204 25.984 1.00 0.00 C ATOM 427 C VAL A 29 32.180 23.070 26.549 1.00 0.00 C ATOM 428 O VAL A 29 32.115 24.300 26.506 1.00 0.00 O ATOM 429 CB VAL A 29 31.429 21.685 24.579 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.513 20.537 24.143 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.440 22.776 23.500 1.00 0.00 C ATOM 0 H VAL A 29 29.879 23.911 25.676 1.00 0.00 H new ATOM 0 HA VAL A 29 30.905 21.339 26.632 1.00 0.00 H new ATOM 0 HB VAL A 29 32.452 21.322 24.675 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.807 20.194 23.151 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.599 19.714 24.852 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.481 20.886 24.115 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.717 22.337 22.541 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.448 23.221 23.422 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.163 23.546 23.769 1.00 0.00 H new ATOM 441 N TYR A 30 33.228 22.435 27.085 1.00 0.00 N ATOM 442 CA TYR A 30 34.385 23.138 27.659 1.00 0.00 C ATOM 443 C TYR A 30 35.320 23.736 26.595 1.00 0.00 C ATOM 444 O TYR A 30 35.831 24.842 26.794 1.00 0.00 O ATOM 445 CB TYR A 30 35.156 22.191 28.595 1.00 0.00 C ATOM 446 CG TYR A 30 34.486 21.950 29.940 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.751 22.816 31.021 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.615 20.858 30.126 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.151 22.596 32.277 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.015 20.631 31.381 1.00 0.00 C ATOM 451 CZ TYR A 30 33.280 21.499 32.463 1.00 0.00 C ATOM 452 OH TYR A 30 32.732 21.253 33.684 1.00 0.00 O ATOM 0 H TYR A 30 33.300 21.419 27.134 1.00 0.00 H new ATOM 0 HA TYR A 30 33.998 23.984 28.228 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.289 21.233 28.093 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.151 22.601 28.767 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.419 23.654 30.885 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.406 20.191 29.302 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.357 23.266 33.098 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.350 19.790 31.516 1.00 0.00 H new ATOM 0 HH TYR A 30 32.158 20.461 33.631 1.00 0.00 H new ATOM 462 N ASN A 31 35.571 23.020 25.489 1.00 0.00 N ATOM 463 CA ASN A 31 36.556 23.352 24.446 1.00 0.00 C ATOM 464 C ASN A 31 36.301 22.541 23.164 1.00 0.00 C ATOM 465 O ASN A 31 36.068 23.134 22.087 1.00 0.00 O ATOM 466 CB ASN A 31 37.942 23.054 25.076 1.00 0.00 C ATOM 467 CG ASN A 31 39.128 23.140 24.142 1.00 0.00 C ATOM 468 OD1 ASN A 31 40.021 23.955 24.328 1.00 0.00 O ATOM 469 ND2 ASN A 31 39.205 22.277 23.163 1.00 0.00 N ATOM 470 OXT ASN A 31 36.438 21.302 23.248 1.00 0.00 O1- ATOM 0 H ASN A 31 35.071 22.154 25.287 1.00 0.00 H new ATOM 0 HA ASN A 31 36.491 24.395 24.136 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.102 23.750 25.899 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.916 22.053 25.506 1.00 0.00 H new ATOM 0 HD21 ASN A 31 40.016 22.279 22.544 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.454 21.602 23.018 1.00 0.00 H new