USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 94:sc= 1.24 USER MOD Single : A 14 SER OG : rot -52:sc= 1.22 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 ----------------------------------------------------------------- ATOM 33 N CYS A 3 18.818 29.130 17.712 1.00 0.00 N ATOM 34 CA CYS A 3 19.603 28.266 18.590 1.00 0.00 C ATOM 35 C CYS A 3 19.503 28.710 20.065 1.00 0.00 C ATOM 36 O CYS A 3 19.785 29.870 20.385 1.00 0.00 O ATOM 37 CB CYS A 3 21.051 28.328 18.089 1.00 0.00 C ATOM 38 SG CYS A 3 22.274 27.529 19.141 1.00 0.00 S ATOM 0 HA CYS A 3 19.223 27.245 18.559 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.094 27.871 17.101 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.330 29.375 17.968 1.00 0.00 H new ATOM 43 N ASN A 4 19.135 27.793 20.969 1.00 0.00 N ATOM 44 CA ASN A 4 19.026 27.996 22.426 1.00 0.00 C ATOM 45 C ASN A 4 20.419 28.009 23.103 1.00 0.00 C ATOM 46 O ASN A 4 20.737 27.165 23.947 1.00 0.00 O ATOM 47 CB ASN A 4 18.089 26.930 23.034 1.00 0.00 C ATOM 48 CG ASN A 4 16.638 26.990 22.580 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.757 27.478 23.280 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.325 26.457 21.424 1.00 0.00 N ATOM 0 H ASN A 4 18.892 26.841 20.694 1.00 0.00 H new ATOM 0 HA ASN A 4 18.588 28.976 22.614 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.486 25.944 22.792 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.115 27.027 24.119 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.354 26.450 21.112 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.053 26.049 20.837 1.00 0.00 H new ATOM 57 N LEU A 5 21.266 28.943 22.664 1.00 0.00 N ATOM 58 CA LEU A 5 22.695 29.024 22.964 1.00 0.00 C ATOM 59 C LEU A 5 23.007 29.210 24.454 1.00 0.00 C ATOM 60 O LEU A 5 23.827 28.467 24.987 1.00 0.00 O ATOM 61 CB LEU A 5 23.285 30.139 22.075 1.00 0.00 C ATOM 62 CG LEU A 5 24.805 30.399 22.111 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.258 31.215 23.323 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.639 29.120 22.016 1.00 0.00 C ATOM 0 H LEU A 5 20.956 29.702 22.058 1.00 0.00 H new ATOM 0 HA LEU A 5 23.169 28.070 22.734 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.014 29.915 21.043 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.786 31.071 22.341 1.00 0.00 H new ATOM 0 HG LEU A 5 24.987 30.995 21.217 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.338 31.359 23.282 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.762 32.186 23.314 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.997 30.683 24.238 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.699 29.373 22.047 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.398 28.465 22.854 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.415 28.609 21.080 1.00 0.00 H new ATOM 76 N ARG A 6 22.374 30.160 25.151 1.00 0.00 N ATOM 77 CA ARG A 6 22.749 30.500 26.539 1.00 0.00 C ATOM 78 C ARG A 6 22.543 29.351 27.531 1.00 0.00 C ATOM 79 O ARG A 6 23.439 29.099 28.340 1.00 0.00 O ATOM 80 CB ARG A 6 22.010 31.764 26.987 1.00 0.00 C ATOM 81 CG ARG A 6 22.660 33.008 26.368 1.00 0.00 C ATOM 82 CD ARG A 6 21.864 34.274 26.683 1.00 0.00 C ATOM 83 NE ARG A 6 20.561 34.290 25.994 1.00 0.00 N ATOM 84 CZ ARG A 6 19.816 35.351 25.754 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.139 36.539 26.173 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.716 35.222 25.081 1.00 0.00 N ATOM 0 H ARG A 6 21.599 30.710 24.782 1.00 0.00 H new ATOM 0 HA ARG A 6 23.822 30.691 26.538 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.963 31.706 26.689 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.029 31.838 28.074 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.677 33.114 26.745 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.732 32.882 25.288 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.706 34.345 27.759 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.442 35.149 26.387 1.00 0.00 H new ATOM 0 HE ARG A 6 20.200 33.392 25.671 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.996 36.675 26.709 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.535 37.334 25.966 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.431 34.304 24.740 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.135 36.039 24.892 1.00 0.00 H new ATOM 100 N ARG A 7 21.416 28.629 27.445 1.00 0.00 N ATOM 101 CA ARG A 7 21.144 27.418 28.250 1.00 0.00 C ATOM 102 C ARG A 7 21.984 26.212 27.815 1.00 0.00 C ATOM 103 O ARG A 7 22.338 25.380 28.654 1.00 0.00 O ATOM 104 CB ARG A 7 19.645 27.075 28.206 1.00 0.00 C ATOM 105 CG ARG A 7 18.801 28.030 29.066 1.00 0.00 C ATOM 106 CD ARG A 7 17.331 27.594 29.039 1.00 0.00 C ATOM 107 NE ARG A 7 16.499 28.354 29.990 1.00 0.00 N ATOM 108 CZ ARG A 7 15.323 27.983 30.464 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.738 26.890 30.074 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.680 28.705 31.333 1.00 0.00 N ATOM 0 H ARG A 7 20.656 28.868 26.808 1.00 0.00 H new ATOM 0 HA ARG A 7 21.434 27.647 29.275 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.296 27.115 27.174 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.499 26.052 28.553 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.170 28.032 30.092 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.894 29.049 28.691 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.936 27.723 28.032 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.266 26.531 29.273 1.00 0.00 H new ATOM 0 HE ARG A 7 16.866 29.250 30.312 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.187 26.290 29.382 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.830 26.632 30.460 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.082 29.582 31.665 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.773 28.395 31.683 1.00 0.00 H new ATOM 124 N CYS A 8 22.356 26.144 26.537 1.00 0.00 N ATOM 125 CA CYS A 8 23.277 25.138 26.016 1.00 0.00 C ATOM 126 C CYS A 8 24.682 25.347 26.607 1.00 0.00 C ATOM 127 O CYS A 8 25.173 24.477 27.317 1.00 0.00 O ATOM 128 CB CYS A 8 23.256 25.195 24.482 1.00 0.00 C ATOM 129 SG CYS A 8 24.402 24.106 23.598 1.00 0.00 S ATOM 0 H CYS A 8 22.021 26.795 25.827 1.00 0.00 H new ATOM 0 HA CYS A 8 22.965 24.138 26.316 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.244 24.963 24.149 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.464 26.221 24.179 1.00 0.00 H new ATOM 134 N GLU A 9 25.285 26.524 26.418 1.00 0.00 N ATOM 135 CA GLU A 9 26.622 26.880 26.916 1.00 0.00 C ATOM 136 C GLU A 9 26.776 26.681 28.428 1.00 0.00 C ATOM 137 O GLU A 9 27.732 26.027 28.847 1.00 0.00 O ATOM 138 CB GLU A 9 26.939 28.340 26.550 1.00 0.00 C ATOM 139 CG GLU A 9 27.459 28.494 25.114 1.00 0.00 C ATOM 140 CD GLU A 9 28.988 28.451 25.057 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.599 29.378 24.471 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.611 27.549 25.661 1.00 0.00 O1- ATOM 0 H GLU A 9 24.844 27.282 25.897 1.00 0.00 H new ATOM 0 HA GLU A 9 27.329 26.203 26.436 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.040 28.944 26.673 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.683 28.731 27.245 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.049 27.699 24.492 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.106 29.438 24.699 1.00 0.00 H new ATOM 149 N LEU A 10 25.827 27.153 29.251 1.00 0.00 N ATOM 150 CA LEU A 10 25.924 26.975 30.711 1.00 0.00 C ATOM 151 C LEU A 10 25.892 25.489 31.105 1.00 0.00 C ATOM 152 O LEU A 10 26.597 25.069 32.025 1.00 0.00 O ATOM 153 CB LEU A 10 24.884 27.859 31.432 1.00 0.00 C ATOM 154 CG LEU A 10 23.440 27.338 31.548 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.244 26.424 32.760 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.465 28.507 31.716 1.00 0.00 C ATOM 0 H LEU A 10 24.995 27.654 28.938 1.00 0.00 H new ATOM 0 HA LEU A 10 26.898 27.325 31.053 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.251 28.049 32.441 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.851 28.820 30.918 1.00 0.00 H new ATOM 0 HG LEU A 10 23.248 26.779 30.632 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.209 26.084 32.796 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.906 25.562 32.677 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.477 26.974 33.672 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.448 28.124 31.797 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.716 29.063 32.619 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.536 29.167 30.852 1.00 0.00 H new ATOM 168 N SER A 11 25.141 24.675 30.360 1.00 0.00 N ATOM 169 CA SER A 11 25.134 23.215 30.515 1.00 0.00 C ATOM 170 C SER A 11 26.473 22.590 30.082 1.00 0.00 C ATOM 171 O SER A 11 27.048 21.803 30.835 1.00 0.00 O ATOM 172 CB SER A 11 23.968 22.587 29.740 1.00 0.00 C ATOM 173 OG SER A 11 22.725 23.154 30.133 1.00 0.00 O ATOM 0 H SER A 11 24.516 25.010 29.627 1.00 0.00 H new ATOM 0 HA SER A 11 24.998 23.002 31.575 1.00 0.00 H new ATOM 0 HB2 SER A 11 24.117 22.736 28.670 1.00 0.00 H new ATOM 0 HB3 SER A 11 23.951 21.511 29.913 1.00 0.00 H new ATOM 0 HG SER A 11 22.496 23.891 29.529 1.00 0.00 H new ATOM 179 N CYS A 12 27.028 22.987 28.932 1.00 0.00 N ATOM 180 CA CYS A 12 28.302 22.472 28.405 1.00 0.00 C ATOM 181 C CYS A 12 29.476 22.753 29.350 1.00 0.00 C ATOM 182 O CYS A 12 30.309 21.879 29.614 1.00 0.00 O ATOM 183 CB CYS A 12 28.596 23.112 27.036 1.00 0.00 C ATOM 184 SG CYS A 12 27.300 22.975 25.790 1.00 0.00 S ATOM 0 H CYS A 12 26.599 23.688 28.328 1.00 0.00 H new ATOM 0 HA CYS A 12 28.198 21.391 28.308 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.809 24.170 27.192 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.503 22.660 26.636 1.00 0.00 H new ATOM 189 N ARG A 13 29.508 23.970 29.897 1.00 0.00 N ATOM 190 CA ARG A 13 30.560 24.468 30.779 1.00 0.00 C ATOM 191 C ARG A 13 30.584 23.735 32.118 1.00 0.00 C ATOM 192 O ARG A 13 31.666 23.556 32.678 1.00 0.00 O ATOM 193 CB ARG A 13 30.362 25.987 30.893 1.00 0.00 C ATOM 194 CG ARG A 13 30.771 26.674 29.573 1.00 0.00 C ATOM 195 CD ARG A 13 30.288 28.123 29.466 1.00 0.00 C ATOM 196 NE ARG A 13 30.549 28.650 28.112 1.00 0.00 N ATOM 197 CZ ARG A 13 31.286 29.687 27.764 1.00 0.00 C ATOM 198 NH1 ARG A 13 31.929 30.429 28.615 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 31.397 30.001 26.511 1.00 0.00 N ATOM 0 H ARG A 13 28.774 24.659 29.730 1.00 0.00 H new ATOM 0 HA ARG A 13 31.549 24.269 30.367 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.320 26.210 31.121 1.00 0.00 H new ATOM 0 HB3 ARG A 13 30.959 26.379 31.717 1.00 0.00 H new ATOM 0 HG2 ARG A 13 31.857 26.653 29.483 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.371 26.103 28.736 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.221 28.175 29.685 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.796 28.739 30.208 1.00 0.00 H new ATOM 0 HE ARG A 13 30.101 28.147 27.346 1.00 0.00 H new ATOM 0 HH11 ARG A 13 31.879 30.221 29.612 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.484 31.219 28.286 1.00 0.00 H new ATOM 0 HH21 ARG A 13 30.916 29.447 25.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 31.965 30.802 26.234 1.00 0.00 H new ATOM 213 N SER A 14 29.448 23.172 32.550 1.00 0.00 N ATOM 214 CA SER A 14 29.382 22.268 33.711 1.00 0.00 C ATOM 215 C SER A 14 30.139 20.943 33.501 1.00 0.00 C ATOM 216 O SER A 14 30.643 20.375 34.472 1.00 0.00 O ATOM 217 CB SER A 14 27.925 22.008 34.133 1.00 0.00 C ATOM 218 OG SER A 14 27.287 21.005 33.360 1.00 0.00 O ATOM 0 H SER A 14 28.544 23.330 32.104 1.00 0.00 H new ATOM 0 HA SER A 14 29.894 22.786 34.522 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.905 21.715 35.183 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.359 22.936 34.050 1.00 0.00 H new ATOM 0 HG SER A 14 27.387 21.213 32.408 1.00 0.00 H new ATOM 224 N LEU A 15 30.273 20.470 32.253 1.00 0.00 N ATOM 225 CA LEU A 15 31.056 19.278 31.882 1.00 0.00 C ATOM 226 C LEU A 15 32.544 19.591 31.607 1.00 0.00 C ATOM 227 O LEU A 15 33.364 18.672 31.516 1.00 0.00 O ATOM 228 CB LEU A 15 30.455 18.608 30.626 1.00 0.00 C ATOM 229 CG LEU A 15 28.926 18.487 30.534 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.535 17.774 29.241 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.323 17.719 31.713 1.00 0.00 C ATOM 0 H LEU A 15 29.828 20.917 31.451 1.00 0.00 H new ATOM 0 HA LEU A 15 31.006 18.607 32.740 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.799 19.164 29.754 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.874 17.605 30.550 1.00 0.00 H new ATOM 0 HG LEU A 15 28.532 19.503 30.553 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.450 17.693 29.184 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.901 18.343 28.387 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.975 16.777 29.228 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.241 17.664 31.596 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.737 16.711 31.740 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.562 18.234 32.643 1.00 0.00 H new ATOM 243 N GLY A 16 32.888 20.873 31.447 1.00 0.00 N ATOM 244 CA GLY A 16 34.226 21.341 31.061 1.00 0.00 C ATOM 245 C GLY A 16 34.445 21.498 29.549 1.00 0.00 C ATOM 246 O GLY A 16 35.597 21.589 29.120 1.00 0.00 O ATOM 0 H GLY A 16 32.226 21.636 31.586 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.412 22.301 31.542 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.966 20.641 31.450 1.00 0.00 H new ATOM 250 N LEU A 17 33.378 21.521 28.741 1.00 0.00 N ATOM 251 CA LEU A 17 33.422 21.733 27.280 1.00 0.00 C ATOM 252 C LEU A 17 32.655 23.007 26.881 1.00 0.00 C ATOM 253 O LEU A 17 32.040 23.663 27.722 1.00 0.00 O ATOM 254 CB LEU A 17 32.980 20.482 26.472 1.00 0.00 C ATOM 255 CG LEU A 17 32.168 19.397 27.193 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.361 18.535 26.225 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.078 18.417 27.933 1.00 0.00 C ATOM 0 H LEU A 17 32.429 21.389 29.092 1.00 0.00 H new ATOM 0 HA LEU A 17 34.466 21.889 27.010 1.00 0.00 H new ATOM 0 HB2 LEU A 17 32.392 20.827 25.622 1.00 0.00 H new ATOM 0 HB3 LEU A 17 33.878 20.013 26.069 1.00 0.00 H new ATOM 0 HG LEU A 17 31.515 19.944 27.872 1.00 0.00 H new ATOM 0 HD11 LEU A 17 30.805 17.783 26.785 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.664 19.164 25.671 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.037 18.041 25.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.470 17.662 28.432 1.00 0.00 H new ATOM 0 HD22 LEU A 17 33.746 17.932 27.221 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.668 18.957 28.674 1.00 0.00 H new ATOM 269 N LEU A 18 32.718 23.380 25.603 1.00 0.00 N ATOM 270 CA LEU A 18 32.058 24.571 25.051 1.00 0.00 C ATOM 271 C LEU A 18 30.855 24.199 24.188 1.00 0.00 C ATOM 272 O LEU A 18 30.852 23.156 23.533 1.00 0.00 O ATOM 273 CB LEU A 18 33.076 25.404 24.252 1.00 0.00 C ATOM 274 CG LEU A 18 33.991 26.231 25.167 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.276 26.624 24.436 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.296 27.507 25.638 1.00 0.00 C ATOM 0 H LEU A 18 33.241 22.853 24.904 1.00 0.00 H new ATOM 0 HA LEU A 18 31.681 25.171 25.879 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.683 24.740 23.637 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.545 26.071 23.573 1.00 0.00 H new ATOM 0 HG LEU A 18 34.228 25.607 26.029 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.909 27.209 25.103 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.808 25.724 24.127 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.027 27.219 23.557 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.969 28.071 26.284 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.028 28.115 24.774 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.394 27.247 26.193 1.00 0.00 H new ATOM 288 N GLY A 19 29.847 25.068 24.177 1.00 0.00 N ATOM 289 CA GLY A 19 28.653 24.932 23.337 1.00 0.00 C ATOM 290 C GLY A 19 28.759 25.701 22.017 1.00 0.00 C ATOM 291 O GLY A 19 29.327 26.797 21.978 1.00 0.00 O ATOM 0 H GLY A 19 29.834 25.904 24.762 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.484 23.877 23.124 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.784 25.289 23.890 1.00 0.00 H new ATOM 295 N LYS A 20 28.196 25.149 20.935 1.00 0.00 N ATOM 296 CA LYS A 20 28.107 25.810 19.616 1.00 0.00 C ATOM 297 C LYS A 20 26.808 25.481 18.876 1.00 0.00 C ATOM 298 O LYS A 20 26.296 24.363 18.967 1.00 0.00 O ATOM 299 CB LYS A 20 29.355 25.505 18.768 1.00 0.00 C ATOM 300 CG LYS A 20 29.457 24.039 18.315 1.00 0.00 C ATOM 301 CD LYS A 20 30.840 23.710 17.745 1.00 0.00 C ATOM 302 CE LYS A 20 31.162 24.451 16.438 1.00 0.00 C ATOM 303 NZ LYS A 20 32.554 24.179 16.011 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.782 24.217 20.946 1.00 0.00 H new ATOM 0 HA LYS A 20 28.079 26.885 19.793 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.350 26.148 17.888 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.245 25.760 19.344 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.248 23.383 19.160 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.697 23.839 17.560 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.598 23.957 18.489 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.905 22.636 17.569 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.469 24.138 15.657 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.022 25.523 16.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.752 24.689 15.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.213 24.499 16.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.677 23.158 15.857 1.00 0.00 H new ATOM 317 N CYS A 21 26.290 26.456 18.131 1.00 0.00 N ATOM 318 CA CYS A 21 25.096 26.318 17.300 1.00 0.00 C ATOM 319 C CYS A 21 25.431 25.664 15.950 1.00 0.00 C ATOM 320 O CYS A 21 25.974 26.323 15.060 1.00 0.00 O ATOM 321 CB CYS A 21 24.495 27.712 17.105 1.00 0.00 C ATOM 322 SG CYS A 21 23.973 28.517 18.634 1.00 0.00 S ATOM 0 H CYS A 21 26.701 27.389 18.088 1.00 0.00 H new ATOM 0 HA CYS A 21 24.374 25.666 17.791 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.230 28.345 16.607 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.637 27.635 16.438 1.00 0.00 H new ATOM 327 N ILE A 22 25.089 24.384 15.781 1.00 0.00 N ATOM 328 CA ILE A 22 25.249 23.615 14.532 1.00 0.00 C ATOM 329 C ILE A 22 23.972 23.796 13.687 1.00 0.00 C ATOM 330 O ILE A 22 23.228 22.852 13.387 1.00 0.00 O ATOM 331 CB ILE A 22 25.639 22.141 14.816 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.777 22.048 15.864 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.081 21.465 13.501 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.298 20.630 16.133 1.00 0.00 C ATOM 0 H ILE A 22 24.678 23.830 16.533 1.00 0.00 H new ATOM 0 HA ILE A 22 26.085 23.995 13.945 1.00 0.00 H new ATOM 0 HB ILE A 22 24.767 21.628 15.223 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.609 22.667 15.530 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.421 22.472 16.803 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.355 20.429 13.699 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.260 21.492 12.784 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.940 21.996 13.090 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.091 20.669 16.879 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.483 20.007 16.502 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.690 20.205 15.209 1.00 0.00 H new ATOM 346 N GLY A 23 23.687 25.063 13.368 1.00 0.00 N ATOM 347 CA GLY A 23 22.422 25.528 12.803 1.00 0.00 C ATOM 348 C GLY A 23 21.474 26.026 13.898 1.00 0.00 C ATOM 349 O GLY A 23 21.873 26.756 14.804 1.00 0.00 O ATOM 0 H GLY A 23 24.358 25.819 13.502 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.612 26.331 12.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.948 24.717 12.250 1.00 0.00 H new ATOM 353 N GLU A 24 20.212 25.625 13.814 1.00 0.00 N ATOM 354 CA GLU A 24 19.147 25.938 14.785 1.00 0.00 C ATOM 355 C GLU A 24 19.192 25.067 16.064 1.00 0.00 C ATOM 356 O GLU A 24 18.423 25.288 17.005 1.00 0.00 O ATOM 357 CB GLU A 24 17.781 25.870 14.085 1.00 0.00 C ATOM 358 CG GLU A 24 17.393 24.491 13.537 1.00 0.00 C ATOM 359 CD GLU A 24 18.219 24.077 12.311 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.152 23.254 12.458 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.997 24.601 11.194 1.00 0.00 O1- ATOM 0 H GLU A 24 19.879 25.049 13.040 1.00 0.00 H new ATOM 0 HA GLU A 24 19.318 26.954 15.142 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.014 26.192 14.789 1.00 0.00 H new ATOM 0 HB3 GLU A 24 17.777 26.584 13.262 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.520 23.746 14.322 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.336 24.496 13.271 1.00 0.00 H new ATOM 368 N GLU A 25 20.101 24.090 16.109 1.00 0.00 N ATOM 369 CA GLU A 25 20.321 23.133 17.198 1.00 0.00 C ATOM 370 C GLU A 25 21.743 23.277 17.780 1.00 0.00 C ATOM 371 O GLU A 25 22.698 23.537 17.048 1.00 0.00 O ATOM 372 CB GLU A 25 20.005 21.704 16.709 1.00 0.00 C ATOM 373 CG GLU A 25 20.857 21.241 15.513 1.00 0.00 C ATOM 374 CD GLU A 25 20.428 19.879 14.942 1.00 0.00 C ATOM 375 OE1 GLU A 25 20.473 19.716 13.696 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.157 18.927 15.720 1.00 0.00 O1- ATOM 0 H GLU A 25 20.746 23.936 15.334 1.00 0.00 H new ATOM 0 HA GLU A 25 19.639 23.350 18.020 1.00 0.00 H new ATOM 0 HB2 GLU A 25 20.152 21.009 17.536 1.00 0.00 H new ATOM 0 HB3 GLU A 25 18.952 21.652 16.432 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.799 21.991 14.724 1.00 0.00 H new ATOM 0 HG3 GLU A 25 21.901 21.184 15.822 1.00 0.00 H new ATOM 383 N CYS A 26 21.889 23.137 19.103 1.00 0.00 N ATOM 384 CA CYS A 26 23.154 23.348 19.822 1.00 0.00 C ATOM 385 C CYS A 26 23.744 22.046 20.382 1.00 0.00 C ATOM 386 O CYS A 26 22.996 21.181 20.843 1.00 0.00 O ATOM 387 CB CYS A 26 22.926 24.375 20.938 1.00 0.00 C ATOM 388 SG CYS A 26 24.432 24.975 21.756 1.00 0.00 S ATOM 0 H CYS A 26 21.119 22.869 19.716 1.00 0.00 H new ATOM 0 HA CYS A 26 23.889 23.727 19.112 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.394 25.229 20.520 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.275 23.931 21.691 1.00 0.00 H new ATOM 393 N LYS A 27 25.078 21.922 20.401 1.00 0.00 N ATOM 394 CA LYS A 27 25.798 20.775 20.971 1.00 0.00 C ATOM 395 C LYS A 27 27.042 21.209 21.753 1.00 0.00 C ATOM 396 O LYS A 27 27.732 22.149 21.353 1.00 0.00 O ATOM 397 CB LYS A 27 26.125 19.822 19.814 1.00 0.00 C ATOM 398 CG LYS A 27 26.834 18.537 20.261 1.00 0.00 C ATOM 399 CD LYS A 27 26.996 17.560 19.094 1.00 0.00 C ATOM 400 CE LYS A 27 25.646 16.972 18.663 1.00 0.00 C ATOM 401 NZ LYS A 27 25.802 15.774 17.809 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.700 22.631 20.012 1.00 0.00 H new ATOM 0 HA LYS A 27 25.177 20.261 21.704 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.201 19.558 19.299 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.754 20.342 19.092 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.813 18.783 20.672 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.264 18.063 21.059 1.00 0.00 H new ATOM 0 HD2 LYS A 27 27.457 18.073 18.250 1.00 0.00 H new ATOM 0 HD3 LYS A 27 27.670 16.754 19.384 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.067 16.711 19.549 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.078 17.729 18.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 24.864 15.413 17.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.332 16.026 16.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.320 15.040 18.332 1.00 0.00 H new ATOM 415 N CYS A 28 27.333 20.513 22.852 1.00 0.00 N ATOM 416 CA CYS A 28 28.573 20.666 23.618 1.00 0.00 C ATOM 417 C CYS A 28 29.709 19.797 23.054 1.00 0.00 C ATOM 418 O CYS A 28 29.498 18.601 22.835 1.00 0.00 O ATOM 419 CB CYS A 28 28.327 20.289 25.083 1.00 0.00 C ATOM 420 SG CYS A 28 26.869 21.008 25.849 1.00 0.00 S ATOM 0 H CYS A 28 26.702 19.813 23.243 1.00 0.00 H new ATOM 0 HA CYS A 28 28.878 21.710 23.542 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.250 19.204 25.150 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.201 20.583 25.665 1.00 0.00 H new ATOM 425 N VAL A 29 30.918 20.353 22.892 1.00 0.00 N ATOM 426 CA VAL A 29 32.052 19.666 22.241 1.00 0.00 C ATOM 427 C VAL A 29 33.387 19.738 23.002 1.00 0.00 C ATOM 428 O VAL A 29 33.825 20.798 23.468 1.00 0.00 O ATOM 429 CB VAL A 29 32.237 20.127 20.777 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.027 19.753 19.908 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.493 21.633 20.620 1.00 0.00 C ATOM 0 H VAL A 29 31.142 21.296 23.209 1.00 0.00 H new ATOM 0 HA VAL A 29 31.767 18.614 22.256 1.00 0.00 H new ATOM 0 HB VAL A 29 33.129 19.598 20.441 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.194 20.093 18.886 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.896 18.671 19.913 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.131 20.229 20.307 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.612 21.874 19.564 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.649 22.190 21.027 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.401 21.906 21.158 1.00 0.00 H new ATOM 441 N TYR A 30 34.052 18.581 23.099 1.00 0.00 N ATOM 442 CA TYR A 30 35.437 18.392 23.549 1.00 0.00 C ATOM 443 C TYR A 30 36.439 19.013 22.569 1.00 0.00 C ATOM 444 O TYR A 30 36.345 18.776 21.343 1.00 0.00 O ATOM 445 CB TYR A 30 35.708 16.888 23.743 1.00 0.00 C ATOM 446 CG TYR A 30 35.276 16.342 25.091 1.00 0.00 C ATOM 447 CD1 TYR A 30 36.098 16.578 26.209 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.085 15.604 25.240 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.738 16.081 27.473 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.714 15.118 26.514 1.00 0.00 C ATOM 451 CZ TYR A 30 34.535 15.364 27.636 1.00 0.00 C ATOM 452 OH TYR A 30 34.151 14.968 28.879 1.00 0.00 O ATOM 453 OXT TYR A 30 37.359 19.721 23.047 1.00 0.00 O1- ATOM 0 H TYR A 30 33.610 17.696 22.850 1.00 0.00 H new ATOM 0 HA TYR A 30 35.569 18.906 24.501 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.193 16.334 22.958 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.775 16.704 23.615 1.00 0.00 H new ATOM 0 HD1 TYR A 30 37.011 17.144 26.095 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.457 15.410 24.383 1.00 0.00 H new ATOM 0 HE1 TYR A 30 36.384 16.249 28.322 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.799 14.556 26.630 1.00 0.00 H new ATOM 0 HH TYR A 30 33.300 14.486 28.820 1.00 0.00 H new