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=-0.0048) USER MOD Single : A 11 SER OG : rot 86:sc= 1.35 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= 0 X(o=0,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.667 26.369 17.867 1.00 0.00 N ATOM 34 CA CYS A 3 16.719 26.692 18.820 1.00 0.00 C ATOM 35 C CYS A 3 17.324 28.080 18.550 1.00 0.00 C ATOM 36 O CYS A 3 17.148 28.657 17.469 1.00 0.00 O ATOM 37 CB CYS A 3 17.765 25.573 18.815 1.00 0.00 C ATOM 38 SG CYS A 3 18.699 25.332 17.281 1.00 0.00 S ATOM 0 HA CYS A 3 16.294 26.752 19.822 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.476 25.769 19.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.262 24.637 19.057 1.00 0.00 H new ATOM 43 N ASN A 4 18.041 28.621 19.540 1.00 0.00 N ATOM 44 CA ASN A 4 18.678 29.925 19.491 1.00 0.00 C ATOM 45 C ASN A 4 20.156 29.753 19.839 1.00 0.00 C ATOM 46 O ASN A 4 20.539 29.859 21.003 1.00 0.00 O ATOM 47 CB ASN A 4 17.934 30.881 20.438 1.00 0.00 C ATOM 48 CG ASN A 4 16.648 31.395 19.822 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.673 30.679 19.649 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.608 32.649 19.452 1.00 0.00 N ATOM 0 H ASN A 4 18.195 28.139 20.426 1.00 0.00 H new ATOM 0 HA ASN A 4 18.627 30.366 18.496 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.709 30.366 21.372 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.580 31.723 20.686 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.765 33.027 19.020 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.420 33.249 19.595 1.00 0.00 H new ATOM 57 N LEU A 5 20.990 29.478 18.830 1.00 0.00 N ATOM 58 CA LEU A 5 22.429 29.260 18.985 1.00 0.00 C ATOM 59 C LEU A 5 23.107 30.428 19.727 1.00 0.00 C ATOM 60 O LEU A 5 23.870 30.200 20.663 1.00 0.00 O ATOM 61 CB LEU A 5 23.035 29.027 17.589 1.00 0.00 C ATOM 62 CG LEU A 5 24.221 28.047 17.540 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.737 27.975 16.104 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.394 28.417 18.443 1.00 0.00 C ATOM 0 H LEU A 5 20.675 29.400 17.863 1.00 0.00 H new ATOM 0 HA LEU A 5 22.603 28.380 19.604 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.251 28.656 16.929 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.362 29.987 17.188 1.00 0.00 H new ATOM 0 HG LEU A 5 23.836 27.094 17.902 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.578 27.284 16.054 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.940 27.625 15.448 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.061 28.965 15.784 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.181 27.670 18.342 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.782 29.394 18.154 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.058 28.452 19.479 1.00 0.00 H new ATOM 76 N ARG A 6 22.750 31.675 19.396 1.00 0.00 N ATOM 77 CA ARG A 6 23.268 32.875 20.080 1.00 0.00 C ATOM 78 C ARG A 6 22.889 32.898 21.560 1.00 0.00 C ATOM 79 O ARG A 6 23.760 33.083 22.407 1.00 0.00 O ATOM 80 CB ARG A 6 22.762 34.142 19.365 1.00 0.00 C ATOM 81 CG ARG A 6 23.114 35.491 20.013 1.00 0.00 C ATOM 82 CD ARG A 6 24.495 36.057 19.678 1.00 0.00 C ATOM 83 NE ARG A 6 25.610 35.153 20.003 1.00 0.00 N ATOM 84 CZ ARG A 6 26.845 35.506 20.296 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.236 36.740 20.410 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.747 34.594 20.476 1.00 0.00 N ATOM 0 H ARG A 6 22.092 31.885 18.645 1.00 0.00 H new ATOM 0 HA ARG A 6 24.357 32.847 20.032 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.157 34.140 18.349 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.677 34.076 19.285 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.362 36.222 19.715 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.041 35.382 21.095 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.531 36.293 18.614 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.632 36.994 20.217 1.00 0.00 H new ATOM 0 HE ARG A 6 25.406 34.154 20.001 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.571 37.501 20.270 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.208 36.948 20.639 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.500 33.608 20.391 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.705 34.862 20.703 1.00 0.00 H new ATOM 100 N ARG A 7 21.608 32.689 21.888 1.00 0.00 N ATOM 101 CA ARG A 7 21.151 32.669 23.286 1.00 0.00 C ATOM 102 C ARG A 7 21.771 31.508 24.055 1.00 0.00 C ATOM 103 O ARG A 7 22.162 31.685 25.203 1.00 0.00 O ATOM 104 CB ARG A 7 19.620 32.606 23.345 1.00 0.00 C ATOM 105 CG ARG A 7 19.092 33.057 24.719 1.00 0.00 C ATOM 106 CD ARG A 7 17.577 32.877 24.805 1.00 0.00 C ATOM 107 NE ARG A 7 16.867 33.702 23.809 1.00 0.00 N ATOM 108 CZ ARG A 7 15.814 33.342 23.098 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.180 32.224 23.305 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.390 34.113 22.146 1.00 0.00 N ATOM 0 H ARG A 7 20.868 32.531 21.204 1.00 0.00 H new ATOM 0 HA ARG A 7 21.480 33.592 23.763 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.198 33.240 22.565 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.288 31.588 23.142 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.576 32.480 25.507 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.348 34.103 24.886 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.327 31.827 24.651 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.236 33.143 25.806 1.00 0.00 H new ATOM 0 HE ARG A 7 17.225 34.644 23.654 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.493 31.589 24.039 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.370 31.983 22.733 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.869 34.992 21.950 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.577 33.841 21.593 1.00 0.00 H new ATOM 124 N CYS A 8 21.938 30.364 23.401 1.00 0.00 N ATOM 125 CA CYS A 8 22.601 29.182 23.932 1.00 0.00 C ATOM 126 C CYS A 8 24.081 29.457 24.255 1.00 0.00 C ATOM 127 O CYS A 8 24.521 29.198 25.373 1.00 0.00 O ATOM 128 CB CYS A 8 22.407 28.065 22.903 1.00 0.00 C ATOM 129 SG CYS A 8 23.207 26.492 23.308 1.00 0.00 S ATOM 0 H CYS A 8 21.601 30.231 22.448 1.00 0.00 H new ATOM 0 HA CYS A 8 22.164 28.881 24.884 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.338 27.889 22.779 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.787 28.410 21.941 1.00 0.00 H new ATOM 134 N GLU A 9 24.834 30.079 23.342 1.00 0.00 N ATOM 135 CA GLU A 9 26.205 30.547 23.590 1.00 0.00 C ATOM 136 C GLU A 9 26.288 31.478 24.807 1.00 0.00 C ATOM 137 O GLU A 9 27.118 31.256 25.692 1.00 0.00 O ATOM 138 CB GLU A 9 26.758 31.283 22.359 1.00 0.00 C ATOM 139 CG GLU A 9 27.214 30.348 21.234 1.00 0.00 C ATOM 140 CD GLU A 9 27.646 31.142 19.993 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.959 32.118 19.604 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.716 30.814 19.423 1.00 0.00 O1- ATOM 0 H GLU A 9 24.505 30.275 22.396 1.00 0.00 H new ATOM 0 HA GLU A 9 26.805 29.660 23.794 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.990 31.954 21.973 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.599 31.904 22.666 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.044 29.733 21.583 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.403 29.669 20.971 1.00 0.00 H new ATOM 149 N LEU A 10 25.422 32.492 24.890 1.00 0.00 N ATOM 150 CA LEU A 10 25.412 33.454 25.996 1.00 0.00 C ATOM 151 C LEU A 10 24.905 32.831 27.313 1.00 0.00 C ATOM 152 O LEU A 10 25.366 33.204 28.394 1.00 0.00 O ATOM 153 CB LEU A 10 24.605 34.696 25.572 1.00 0.00 C ATOM 154 CG LEU A 10 25.202 35.455 24.364 1.00 0.00 C ATOM 155 CD1 LEU A 10 24.275 36.592 23.939 1.00 0.00 C ATOM 156 CD2 LEU A 10 26.580 36.049 24.667 1.00 0.00 C ATOM 0 H LEU A 10 24.704 32.670 24.188 1.00 0.00 H new ATOM 0 HA LEU A 10 26.436 33.761 26.209 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.588 34.389 25.328 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.537 35.379 26.419 1.00 0.00 H new ATOM 0 HG LEU A 10 25.308 34.722 23.564 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.709 37.117 23.088 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.304 36.184 23.657 1.00 0.00 H new ATOM 0 HD13 LEU A 10 24.149 37.288 24.768 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.953 36.571 23.786 1.00 0.00 H new ATOM 0 HD22 LEU A 10 26.499 36.751 25.497 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.270 35.249 24.934 1.00 0.00 H new ATOM 168 N SER A 11 24.036 31.823 27.240 1.00 0.00 N ATOM 169 CA SER A 11 23.596 31.030 28.393 1.00 0.00 C ATOM 170 C SER A 11 24.735 30.162 28.937 1.00 0.00 C ATOM 171 O SER A 11 24.961 30.121 30.148 1.00 0.00 O ATOM 172 CB SER A 11 22.381 30.160 28.037 1.00 0.00 C ATOM 173 OG SER A 11 21.302 30.969 27.612 1.00 0.00 O ATOM 0 H SER A 11 23.609 31.527 26.362 1.00 0.00 H new ATOM 0 HA SER A 11 23.298 31.729 29.175 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.648 29.456 27.249 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.082 29.570 28.903 1.00 0.00 H new ATOM 0 HG SER A 11 21.391 31.157 26.654 1.00 0.00 H new ATOM 179 N CYS A 12 25.512 29.517 28.060 1.00 0.00 N ATOM 180 CA CYS A 12 26.725 28.793 28.445 1.00 0.00 C ATOM 181 C CYS A 12 27.838 29.740 28.938 1.00 0.00 C ATOM 182 O CYS A 12 28.574 29.377 29.855 1.00 0.00 O ATOM 183 CB CYS A 12 27.200 27.934 27.269 1.00 0.00 C ATOM 184 SG CYS A 12 26.014 26.689 26.679 1.00 0.00 S ATOM 0 H CYS A 12 25.315 29.483 27.060 1.00 0.00 H new ATOM 0 HA CYS A 12 26.484 28.144 29.287 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.451 28.593 26.438 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.119 27.425 27.561 1.00 0.00 H new ATOM 189 N ARG A 13 27.926 30.979 28.425 1.00 0.00 N ATOM 190 CA ARG A 13 28.895 32.005 28.867 1.00 0.00 C ATOM 191 C ARG A 13 28.749 32.378 30.350 1.00 0.00 C ATOM 192 O ARG A 13 29.759 32.613 31.004 1.00 0.00 O ATOM 193 CB ARG A 13 28.776 33.233 27.944 1.00 0.00 C ATOM 194 CG ARG A 13 29.894 34.273 28.134 1.00 0.00 C ATOM 195 CD ARG A 13 29.839 35.376 27.064 1.00 0.00 C ATOM 196 NE ARG A 13 30.170 34.856 25.723 1.00 0.00 N ATOM 197 CZ ARG A 13 30.288 35.551 24.606 1.00 0.00 C ATOM 198 NH1 ARG A 13 30.061 36.830 24.528 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 30.635 34.974 23.498 1.00 0.00 N ATOM 0 H ARG A 13 27.315 31.305 27.676 1.00 0.00 H new ATOM 0 HA ARG A 13 29.898 31.586 28.785 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.780 32.896 26.907 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.814 33.714 28.119 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.808 34.722 29.123 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.863 33.776 28.093 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.842 35.817 27.047 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.535 36.172 27.327 1.00 0.00 H new ATOM 0 HE ARG A 13 30.324 33.850 25.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.775 37.349 25.358 1.00 0.00 H new ATOM 0 HH12 ARG A 13 30.169 37.314 23.636 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.821 33.971 23.482 1.00 0.00 H new ATOM 0 HH22 ARG A 13 30.722 35.523 22.643 1.00 0.00 H new ATOM 213 N SER A 14 27.530 32.329 30.900 1.00 0.00 N ATOM 214 CA SER A 14 27.264 32.490 32.344 1.00 0.00 C ATOM 215 C SER A 14 27.845 31.342 33.188 1.00 0.00 C ATOM 216 O SER A 14 28.350 31.566 34.291 1.00 0.00 O ATOM 217 CB SER A 14 25.751 32.586 32.558 1.00 0.00 C ATOM 218 OG SER A 14 25.405 32.739 33.925 1.00 0.00 O ATOM 0 H SER A 14 26.685 32.174 30.351 1.00 0.00 H new ATOM 0 HA SER A 14 27.760 33.402 32.677 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.360 33.431 31.991 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.274 31.689 32.164 1.00 0.00 H new ATOM 0 HG SER A 14 24.431 32.797 34.011 1.00 0.00 H new ATOM 224 N LEU A 15 27.849 30.116 32.650 1.00 0.00 N ATOM 225 CA LEU A 15 28.538 28.959 33.240 1.00 0.00 C ATOM 226 C LEU A 15 30.062 29.015 33.012 1.00 0.00 C ATOM 227 O LEU A 15 30.830 28.477 33.809 1.00 0.00 O ATOM 228 CB LEU A 15 27.966 27.650 32.654 1.00 0.00 C ATOM 229 CG LEU A 15 26.433 27.509 32.658 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.048 26.147 32.080 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.840 27.639 34.058 1.00 0.00 C ATOM 0 H LEU A 15 27.366 29.895 31.779 1.00 0.00 H new ATOM 0 HA LEU A 15 28.365 28.987 34.316 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.315 27.555 31.626 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.387 26.814 33.212 1.00 0.00 H new ATOM 0 HG LEU A 15 26.030 28.319 32.049 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.963 26.045 32.082 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.418 26.068 31.058 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.488 25.356 32.688 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.757 27.532 34.006 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.251 26.860 34.701 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.089 28.617 34.469 1.00 0.00 H new ATOM 243 N GLY A 16 30.506 29.689 31.948 1.00 0.00 N ATOM 244 CA GLY A 16 31.898 29.749 31.495 1.00 0.00 C ATOM 245 C GLY A 16 32.229 28.679 30.449 1.00 0.00 C ATOM 246 O GLY A 16 33.387 28.277 30.326 1.00 0.00 O ATOM 0 H GLY A 16 29.879 30.231 31.354 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.096 30.735 31.075 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.560 29.629 32.353 1.00 0.00 H new ATOM 250 N LEU A 17 31.211 28.172 29.745 1.00 0.00 N ATOM 251 CA LEU A 17 31.289 27.159 28.687 1.00 0.00 C ATOM 252 C LEU A 17 30.967 27.783 27.317 1.00 0.00 C ATOM 253 O LEU A 17 30.484 28.917 27.259 1.00 0.00 O ATOM 254 CB LEU A 17 30.310 26.003 28.997 1.00 0.00 C ATOM 255 CG LEU A 17 30.345 25.418 30.413 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.335 24.280 30.559 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.717 24.879 30.805 1.00 0.00 C ATOM 0 H LEU A 17 30.252 28.477 29.909 1.00 0.00 H new ATOM 0 HA LEU A 17 32.304 26.764 28.651 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.297 26.356 28.802 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.507 25.195 28.292 1.00 0.00 H new ATOM 0 HG LEU A 17 30.095 26.247 31.075 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.380 23.882 31.573 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.331 24.656 30.361 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.573 23.489 29.848 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.675 24.479 31.818 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.008 24.088 30.114 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.450 25.685 30.763 1.00 0.00 H new ATOM 269 N LEU A 18 31.202 27.060 26.220 1.00 0.00 N ATOM 270 CA LEU A 18 30.707 27.449 24.887 1.00 0.00 C ATOM 271 C LEU A 18 29.356 26.774 24.620 1.00 0.00 C ATOM 272 O LEU A 18 29.120 25.703 25.169 1.00 0.00 O ATOM 273 CB LEU A 18 31.709 27.094 23.778 1.00 0.00 C ATOM 274 CG LEU A 18 33.102 27.745 23.888 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.905 27.445 22.621 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.040 29.266 24.036 1.00 0.00 C ATOM 0 H LEU A 18 31.737 26.192 26.224 1.00 0.00 H new ATOM 0 HA LEU A 18 30.583 28.532 24.877 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.836 26.012 23.765 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.274 27.376 22.819 1.00 0.00 H new ATOM 0 HG LEU A 18 33.568 27.327 24.780 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.890 27.905 22.697 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.016 26.367 22.507 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.382 27.850 21.754 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.051 29.666 24.109 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.541 29.696 23.167 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.483 29.521 24.938 1.00 0.00 H new ATOM 288 N GLY A 19 28.489 27.361 23.786 1.00 0.00 N ATOM 289 CA GLY A 19 27.162 26.810 23.459 1.00 0.00 C ATOM 290 C GLY A 19 26.958 26.475 21.978 1.00 0.00 C ATOM 291 O GLY A 19 27.428 27.199 21.102 1.00 0.00 O ATOM 0 H GLY A 19 28.689 28.242 23.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 27.003 25.906 24.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.400 27.527 23.764 1.00 0.00 H new ATOM 295 N LYS A 20 26.248 25.372 21.711 1.00 0.00 N ATOM 296 CA LYS A 20 25.928 24.791 20.398 1.00 0.00 C ATOM 297 C LYS A 20 24.473 24.302 20.350 1.00 0.00 C ATOM 298 O LYS A 20 23.971 23.783 21.349 1.00 0.00 O ATOM 299 CB LYS A 20 26.878 23.594 20.152 1.00 0.00 C ATOM 300 CG LYS A 20 28.383 23.922 20.219 1.00 0.00 C ATOM 301 CD LYS A 20 28.793 24.871 19.099 1.00 0.00 C ATOM 302 CE LYS A 20 30.286 25.219 19.177 1.00 0.00 C ATOM 303 NZ LYS A 20 30.640 26.261 18.189 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.849 24.817 22.468 1.00 0.00 H new ATOM 0 HA LYS A 20 26.055 25.553 19.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.659 22.820 20.888 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.658 23.173 19.171 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.617 24.372 21.184 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.962 23.001 20.148 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.575 24.413 18.134 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.201 25.785 19.160 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.530 25.567 20.181 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.882 24.324 18.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.654 26.478 18.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.428 25.917 17.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.087 27.121 18.379 1.00 0.00 H new ATOM 317 N CYS A 21 23.797 24.433 19.205 1.00 0.00 N ATOM 318 CA CYS A 21 22.509 23.764 18.977 1.00 0.00 C ATOM 319 C CYS A 21 22.746 22.373 18.360 1.00 0.00 C ATOM 320 O CYS A 21 23.490 22.235 17.385 1.00 0.00 O ATOM 321 CB CYS A 21 21.576 24.623 18.111 1.00 0.00 C ATOM 322 SG CYS A 21 19.988 23.819 17.733 1.00 0.00 S ATOM 0 H CYS A 21 24.120 24.997 18.419 1.00 0.00 H new ATOM 0 HA CYS A 21 22.008 23.632 19.936 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.384 25.566 18.624 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.082 24.866 17.177 1.00 0.00 H new ATOM 327 N ILE A 22 22.117 21.336 18.921 1.00 0.00 N ATOM 328 CA ILE A 22 22.161 19.952 18.425 1.00 0.00 C ATOM 329 C ILE A 22 20.754 19.353 18.565 1.00 0.00 C ATOM 330 O ILE A 22 20.239 19.240 19.682 1.00 0.00 O ATOM 331 CB ILE A 22 23.237 19.117 19.174 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.658 19.706 19.003 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.202 17.650 18.706 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.762 18.968 19.770 1.00 0.00 C ATOM 0 H ILE A 22 21.545 21.437 19.759 1.00 0.00 H new ATOM 0 HA ILE A 22 22.454 19.936 17.375 1.00 0.00 H new ATOM 0 HB ILE A 22 22.996 19.158 20.236 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.910 19.705 17.943 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.645 20.747 19.327 1.00 0.00 H new ATOM 0 HG21 ILE A 22 23.962 17.079 19.240 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.219 17.226 18.911 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.401 17.605 17.635 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.720 19.455 19.587 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.541 18.991 20.837 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.811 17.933 19.432 1.00 0.00 H new ATOM 346 N GLY A 23 20.114 18.985 17.453 1.00 0.00 N ATOM 347 CA GLY A 23 18.751 18.431 17.426 1.00 0.00 C ATOM 348 C GLY A 23 17.707 19.346 18.079 1.00 0.00 C ATOM 349 O GLY A 23 17.057 18.965 19.054 1.00 0.00 O ATOM 0 H GLY A 23 20.533 19.064 16.526 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.463 18.245 16.391 1.00 0.00 H new ATOM 0 HA3 GLY A 23 18.748 17.468 17.936 1.00 0.00 H new ATOM 353 N GLU A 24 17.624 20.584 17.584 1.00 0.00 N ATOM 354 CA GLU A 24 16.723 21.661 18.027 1.00 0.00 C ATOM 355 C GLU A 24 16.848 22.025 19.523 1.00 0.00 C ATOM 356 O GLU A 24 15.928 22.600 20.113 1.00 0.00 O ATOM 357 CB GLU A 24 15.271 21.395 17.576 1.00 0.00 C ATOM 358 CG GLU A 24 15.138 21.136 16.064 1.00 0.00 C ATOM 359 CD GLU A 24 13.689 20.986 15.576 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.479 20.949 14.339 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.747 20.882 16.403 1.00 0.00 O1- ATOM 0 H GLU A 24 18.221 20.884 16.813 1.00 0.00 H new ATOM 0 HA GLU A 24 17.058 22.565 17.519 1.00 0.00 H new ATOM 0 HB2 GLU A 24 14.881 20.535 18.120 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.652 22.250 17.846 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.608 21.957 15.523 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.690 20.231 15.812 1.00 0.00 H new ATOM 368 N GLU A 25 17.982 21.715 20.162 1.00 0.00 N ATOM 369 CA GLU A 25 18.194 21.877 21.600 1.00 0.00 C ATOM 370 C GLU A 25 19.628 22.312 21.958 1.00 0.00 C ATOM 371 O GLU A 25 20.604 21.847 21.365 1.00 0.00 O ATOM 372 CB GLU A 25 17.813 20.551 22.278 1.00 0.00 C ATOM 373 CG GLU A 25 17.765 20.628 23.804 1.00 0.00 C ATOM 374 CD GLU A 25 16.787 21.706 24.267 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.247 22.788 24.696 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.556 21.513 24.122 1.00 0.00 O1- ATOM 0 H GLU A 25 18.796 21.335 19.679 1.00 0.00 H new ATOM 0 HA GLU A 25 17.563 22.688 21.964 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.838 20.232 21.909 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.531 19.785 21.985 1.00 0.00 H new ATOM 0 HG2 GLU A 25 17.467 19.662 24.211 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.760 20.844 24.192 1.00 0.00 H new ATOM 383 N CYS A 26 19.760 23.187 22.956 1.00 0.00 N ATOM 384 CA CYS A 26 21.037 23.732 23.414 1.00 0.00 C ATOM 385 C CYS A 26 21.866 22.722 24.231 1.00 0.00 C ATOM 386 O CYS A 26 21.339 22.082 25.151 1.00 0.00 O ATOM 387 CB CYS A 26 20.747 24.990 24.243 1.00 0.00 C ATOM 388 SG CYS A 26 22.202 25.816 24.941 1.00 0.00 S ATOM 0 H CYS A 26 18.962 23.545 23.481 1.00 0.00 H new ATOM 0 HA CYS A 26 21.642 23.972 22.540 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.212 25.703 23.615 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.077 24.720 25.060 1.00 0.00 H new ATOM 393 N LYS A 27 23.175 22.647 23.950 1.00 0.00 N ATOM 394 CA LYS A 27 24.182 21.929 24.749 1.00 0.00 C ATOM 395 C LYS A 27 25.460 22.768 24.895 1.00 0.00 C ATOM 396 O LYS A 27 25.898 23.400 23.933 1.00 0.00 O ATOM 397 CB LYS A 27 24.431 20.526 24.154 1.00 0.00 C ATOM 398 CG LYS A 27 25.582 19.774 24.851 1.00 0.00 C ATOM 399 CD LYS A 27 25.641 18.272 24.531 1.00 0.00 C ATOM 400 CE LYS A 27 24.592 17.485 25.332 1.00 0.00 C ATOM 401 NZ LYS A 27 24.746 16.019 25.172 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.578 23.101 23.130 1.00 0.00 H new ATOM 0 HA LYS A 27 23.806 21.777 25.761 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.518 19.936 24.233 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.657 20.622 23.092 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.528 20.233 24.562 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.483 19.900 25.929 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.476 18.119 23.464 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.636 17.889 24.758 1.00 0.00 H new ATOM 0 HE2 LYS A 27 24.675 17.744 26.388 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.594 17.781 25.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.017 15.530 25.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.641 15.766 24.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.688 15.731 25.505 1.00 0.00 H new ATOM 415 N CYS A 28 26.053 22.772 26.092 1.00 0.00 N ATOM 416 CA CYS A 28 27.338 23.431 26.356 1.00 0.00 C ATOM 417 C CYS A 28 28.535 22.470 26.246 1.00 0.00 C ATOM 418 O CYS A 28 28.401 21.260 26.454 1.00 0.00 O ATOM 419 CB CYS A 28 27.336 24.130 27.727 1.00 0.00 C ATOM 420 SG CYS A 28 25.941 25.233 28.102 1.00 0.00 S ATOM 0 H CYS A 28 25.653 22.315 26.912 1.00 0.00 H new ATOM 0 HA CYS A 28 27.458 24.184 25.578 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.373 23.360 28.498 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.255 24.709 27.811 1.00 0.00 H new ATOM 425 N VAL A 29 29.723 23.025 25.989 1.00 0.00 N ATOM 426 CA VAL A 29 31.009 22.301 25.884 1.00 0.00 C ATOM 427 C VAL A 29 32.130 23.054 26.624 1.00 0.00 C ATOM 428 O VAL A 29 32.168 24.285 26.641 1.00 0.00 O ATOM 429 CB VAL A 29 31.368 22.007 24.410 1.00 0.00 C ATOM 430 CG1 VAL A 29 30.303 21.148 23.717 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.586 23.267 23.566 1.00 0.00 C ATOM 0 H VAL A 29 29.828 24.029 25.842 1.00 0.00 H new ATOM 0 HA VAL A 29 30.897 21.335 26.377 1.00 0.00 H new ATOM 0 HB VAL A 29 32.311 21.463 24.469 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.598 20.967 22.683 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.207 20.196 24.239 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.346 21.670 23.735 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.834 22.982 22.544 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.675 23.866 23.565 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.404 23.851 23.988 1.00 0.00 H new ATOM 441 N TYR A 30 33.048 22.317 27.251 1.00 0.00 N ATOM 442 CA TYR A 30 34.075 22.806 28.200 1.00 0.00 C ATOM 443 C TYR A 30 35.327 23.463 27.573 1.00 0.00 C ATOM 444 O TYR A 30 36.410 23.487 28.166 1.00 0.00 O ATOM 445 CB TYR A 30 34.463 21.643 29.130 1.00 0.00 C ATOM 446 CG TYR A 30 33.299 21.030 29.888 1.00 0.00 C ATOM 447 CD1 TYR A 30 32.631 19.902 29.370 1.00 0.00 C ATOM 448 CD2 TYR A 30 32.881 21.598 31.110 1.00 0.00 C ATOM 449 CE1 TYR A 30 31.524 19.363 30.059 1.00 0.00 C ATOM 450 CE2 TYR A 30 31.766 21.070 31.792 1.00 0.00 C ATOM 451 CZ TYR A 30 31.080 19.957 31.261 1.00 0.00 C ATOM 452 OH TYR A 30 30.003 19.442 31.908 1.00 0.00 O ATOM 0 H TYR A 30 33.107 21.309 27.110 1.00 0.00 H new ATOM 0 HA TYR A 30 33.617 23.628 28.749 1.00 0.00 H new ATOM 0 HB2 TYR A 30 34.945 20.865 28.537 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.201 21.999 29.848 1.00 0.00 H new ATOM 0 HD1 TYR A 30 32.966 19.451 28.447 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.417 22.439 31.524 1.00 0.00 H new ATOM 0 HE1 TYR A 30 31.015 18.495 29.667 1.00 0.00 H new ATOM 0 HE2 TYR A 30 31.437 21.516 32.719 1.00 0.00 H new ATOM 0 HH TYR A 30 29.828 19.964 32.719 1.00 0.00 H new ATOM 462 N ASN A 31 35.202 23.971 26.349 1.00 0.00 N ATOM 463 CA ASN A 31 36.301 24.519 25.550 1.00 0.00 C ATOM 464 C ASN A 31 36.932 25.798 26.148 1.00 0.00 C ATOM 465 O ASN A 31 36.258 26.587 26.848 1.00 0.00 O ATOM 466 CB ASN A 31 35.814 24.648 24.091 1.00 0.00 C ATOM 467 CG ASN A 31 35.595 23.303 23.396 1.00 0.00 C ATOM 468 OD1 ASN A 31 34.784 22.473 23.792 1.00 0.00 O ATOM 469 ND2 ASN A 31 36.309 23.022 22.336 1.00 0.00 N ATOM 470 OXT ASN A 31 38.155 25.987 25.932 1.00 0.00 O1- ATOM 0 H ASN A 31 34.304 24.015 25.868 1.00 0.00 H new ATOM 0 HA ASN A 31 37.145 23.830 25.567 1.00 0.00 H new ATOM 0 HB2 ASN A 31 34.881 25.211 24.077 1.00 0.00 H new ATOM 0 HB3 ASN A 31 36.543 25.226 23.523 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.184 22.129 21.859 1.00 0.00 H new ATOM 0 HD22 ASN A 31 36.990 23.696 21.987 1.00 0.00 H new