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) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -27:sc= 0.267 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 21.310 20.492 21.619 1.00 0.00 N ATOM 34 CA CYS A 3 22.217 21.047 22.635 1.00 0.00 C ATOM 35 C CYS A 3 21.835 22.445 23.173 1.00 0.00 C ATOM 36 O CYS A 3 21.155 23.232 22.515 1.00 0.00 O ATOM 37 CB CYS A 3 23.650 21.030 22.078 1.00 0.00 C ATOM 38 SG CYS A 3 23.888 21.821 20.461 1.00 0.00 S ATOM 0 HA CYS A 3 22.132 20.405 23.512 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.304 21.520 22.799 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.977 19.993 22.004 1.00 0.00 H new ATOM 43 N ASN A 4 22.307 22.762 24.387 1.00 0.00 N ATOM 44 CA ASN A 4 22.134 24.050 25.079 1.00 0.00 C ATOM 45 C ASN A 4 23.057 25.156 24.510 1.00 0.00 C ATOM 46 O ASN A 4 24.001 25.605 25.173 1.00 0.00 O ATOM 47 CB ASN A 4 22.368 23.844 26.590 1.00 0.00 C ATOM 48 CG ASN A 4 21.465 22.813 27.232 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.806 21.643 27.364 1.00 0.00 O ATOM 50 ND2 ASN A 4 20.295 23.201 27.664 1.00 0.00 N ATOM 0 H ASN A 4 22.846 22.096 24.941 1.00 0.00 H new ATOM 0 HA ASN A 4 21.114 24.397 24.912 1.00 0.00 H new ATOM 0 HB2 ASN A 4 23.405 23.547 26.747 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.229 24.798 27.099 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.668 22.531 28.110 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.008 24.174 27.556 1.00 0.00 H new ATOM 57 N LEU A 5 22.876 25.537 23.243 1.00 0.00 N ATOM 58 CA LEU A 5 23.789 26.474 22.572 1.00 0.00 C ATOM 59 C LEU A 5 23.700 27.907 23.128 1.00 0.00 C ATOM 60 O LEU A 5 24.736 28.529 23.371 1.00 0.00 O ATOM 61 CB LEU A 5 23.571 26.415 21.051 1.00 0.00 C ATOM 62 CG LEU A 5 24.459 27.400 20.266 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.950 27.170 20.520 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.197 27.233 18.773 1.00 0.00 C ATOM 0 H LEU A 5 22.106 25.212 22.658 1.00 0.00 H new ATOM 0 HA LEU A 5 24.810 26.157 22.786 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.769 25.402 20.702 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.524 26.628 20.833 1.00 0.00 H new ATOM 0 HG LEU A 5 24.206 28.404 20.605 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.532 27.889 19.944 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.162 27.298 21.581 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.219 26.159 20.216 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.823 27.928 18.214 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.432 26.212 18.474 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.148 27.440 18.562 1.00 0.00 H new ATOM 76 N ARG A 6 22.495 28.425 23.392 1.00 0.00 N ATOM 77 CA ARG A 6 22.285 29.785 23.920 1.00 0.00 C ATOM 78 C ARG A 6 23.000 29.985 25.263 1.00 0.00 C ATOM 79 O ARG A 6 23.620 31.030 25.476 1.00 0.00 O ATOM 80 CB ARG A 6 20.771 30.045 24.005 1.00 0.00 C ATOM 81 CG ARG A 6 20.423 31.482 24.422 1.00 0.00 C ATOM 82 CD ARG A 6 18.911 31.742 24.373 1.00 0.00 C ATOM 83 NE ARG A 6 18.168 30.896 25.328 1.00 0.00 N ATOM 84 CZ ARG A 6 16.887 30.586 25.260 1.00 0.00 C ATOM 85 NH1 ARG A 6 16.101 31.063 24.348 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.327 29.785 26.114 1.00 0.00 N ATOM 0 H ARG A 6 21.627 27.910 23.245 1.00 0.00 H new ATOM 0 HA ARG A 6 22.727 30.519 23.246 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.319 29.836 23.036 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.330 29.350 24.719 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.790 31.666 25.432 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.934 32.185 23.764 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.717 32.792 24.593 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.545 31.555 23.364 1.00 0.00 H new ATOM 0 HE ARG A 6 18.694 30.515 26.114 1.00 0.00 H new ATOM 0 HH11 ARG A 6 16.466 31.705 23.645 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.117 30.796 24.333 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.880 29.374 26.866 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.334 29.566 26.033 1.00 0.00 H new ATOM 100 N ARG A 7 22.994 28.967 26.130 1.00 0.00 N ATOM 101 CA ARG A 7 23.753 28.947 27.393 1.00 0.00 C ATOM 102 C ARG A 7 25.272 28.886 27.174 1.00 0.00 C ATOM 103 O ARG A 7 26.013 29.591 27.856 1.00 0.00 O ATOM 104 CB ARG A 7 23.245 27.783 28.256 1.00 0.00 C ATOM 105 CG ARG A 7 23.756 27.891 29.703 1.00 0.00 C ATOM 106 CD ARG A 7 23.029 26.899 30.615 1.00 0.00 C ATOM 107 NE ARG A 7 23.325 25.506 30.246 1.00 0.00 N ATOM 108 CZ ARG A 7 22.658 24.439 30.634 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.674 24.472 31.483 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.982 23.278 30.161 1.00 0.00 N ATOM 0 H ARG A 7 22.453 28.117 25.974 1.00 0.00 H new ATOM 0 HA ARG A 7 23.581 29.887 27.918 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.155 27.775 28.253 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.572 26.838 27.823 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.828 27.697 29.730 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.607 28.906 30.071 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.324 27.072 31.650 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.954 27.071 30.557 1.00 0.00 H new ATOM 0 HE ARG A 7 24.124 25.352 29.630 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.380 25.361 31.888 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.196 23.609 31.744 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.749 23.195 29.493 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.471 22.446 30.456 1.00 0.00 H new ATOM 124 N CYS A 8 25.746 28.115 26.198 1.00 0.00 N ATOM 125 CA CYS A 8 27.169 28.047 25.832 1.00 0.00 C ATOM 126 C CYS A 8 27.709 29.376 25.292 1.00 0.00 C ATOM 127 O CYS A 8 28.771 29.825 25.722 1.00 0.00 O ATOM 128 CB CYS A 8 27.335 26.903 24.823 1.00 0.00 C ATOM 129 SG CYS A 8 29.013 26.570 24.232 1.00 0.00 S ATOM 0 H CYS A 8 25.151 27.512 25.630 1.00 0.00 H new ATOM 0 HA CYS A 8 27.763 27.850 26.724 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.948 25.991 25.277 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.707 27.119 23.958 1.00 0.00 H new ATOM 134 N GLU A 9 26.956 30.068 24.439 1.00 0.00 N ATOM 135 CA GLU A 9 27.353 31.380 23.912 1.00 0.00 C ATOM 136 C GLU A 9 27.533 32.439 25.017 1.00 0.00 C ATOM 137 O GLU A 9 28.473 33.230 24.932 1.00 0.00 O ATOM 138 CB GLU A 9 26.363 31.826 22.820 1.00 0.00 C ATOM 139 CG GLU A 9 26.574 31.000 21.539 1.00 0.00 C ATOM 140 CD GLU A 9 25.694 31.409 20.349 1.00 0.00 C ATOM 141 OE1 GLU A 9 26.093 31.137 19.193 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.598 32.003 20.532 1.00 0.00 O1- ATOM 0 H GLU A 9 26.055 29.739 24.092 1.00 0.00 H new ATOM 0 HA GLU A 9 28.339 31.277 23.458 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.340 31.704 23.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.501 32.886 22.605 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.620 31.079 21.242 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.386 29.951 21.767 1.00 0.00 H new ATOM 149 N LEU A 10 26.741 32.405 26.101 1.00 0.00 N ATOM 150 CA LEU A 10 26.907 33.309 27.256 1.00 0.00 C ATOM 151 C LEU A 10 27.924 32.803 28.295 1.00 0.00 C ATOM 152 O LEU A 10 28.527 33.617 29.000 1.00 0.00 O ATOM 153 CB LEU A 10 25.537 33.691 27.868 1.00 0.00 C ATOM 154 CG LEU A 10 24.663 32.583 28.499 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.105 32.153 29.904 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.224 33.084 28.643 1.00 0.00 C ATOM 0 H LEU A 10 25.966 31.750 26.203 1.00 0.00 H new ATOM 0 HA LEU A 10 27.353 34.228 26.875 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.718 34.444 28.635 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.948 34.168 27.085 1.00 0.00 H new ATOM 0 HG LEU A 10 24.760 31.730 27.827 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.439 31.373 30.272 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.125 31.770 29.863 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.066 33.010 30.576 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.609 32.302 29.088 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.208 33.966 29.283 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.828 33.342 27.661 1.00 0.00 H new ATOM 168 N SER A 11 28.141 31.485 28.376 1.00 0.00 N ATOM 169 CA SER A 11 29.075 30.843 29.313 1.00 0.00 C ATOM 170 C SER A 11 30.518 30.991 28.841 1.00 0.00 C ATOM 171 O SER A 11 31.369 31.460 29.599 1.00 0.00 O ATOM 172 CB SER A 11 28.706 29.366 29.484 1.00 0.00 C ATOM 173 OG SER A 11 29.510 28.735 30.462 1.00 0.00 O ATOM 0 H SER A 11 27.659 30.816 27.776 1.00 0.00 H new ATOM 0 HA SER A 11 28.994 31.341 30.279 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.657 29.284 29.767 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.820 28.850 28.531 1.00 0.00 H new ATOM 0 HG SER A 11 29.246 27.795 30.546 1.00 0.00 H new ATOM 179 N CYS A 12 30.777 30.718 27.557 1.00 0.00 N ATOM 180 CA CYS A 12 32.096 30.932 26.958 1.00 0.00 C ATOM 181 C CYS A 12 32.406 32.427 26.832 1.00 0.00 C ATOM 182 O CYS A 12 33.556 32.829 27.026 1.00 0.00 O ATOM 183 CB CYS A 12 32.167 30.253 25.590 1.00 0.00 C ATOM 184 SG CYS A 12 32.001 28.451 25.611 1.00 0.00 S ATOM 0 H CYS A 12 30.083 30.345 26.909 1.00 0.00 H new ATOM 0 HA CYS A 12 32.847 30.488 27.612 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.382 30.666 24.957 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.119 30.508 25.125 1.00 0.00 H new ATOM 189 N ARG A 13 31.386 33.278 26.627 1.00 0.00 N ATOM 190 CA ARG A 13 31.600 34.740 26.616 1.00 0.00 C ATOM 191 C ARG A 13 32.100 35.224 27.975 1.00 0.00 C ATOM 192 O ARG A 13 32.988 36.071 28.028 1.00 0.00 O ATOM 193 CB ARG A 13 30.339 35.489 26.159 1.00 0.00 C ATOM 194 CG ARG A 13 30.560 37.012 26.070 1.00 0.00 C ATOM 195 CD ARG A 13 29.347 37.743 25.482 1.00 0.00 C ATOM 196 NE ARG A 13 28.146 37.583 26.325 1.00 0.00 N ATOM 197 CZ ARG A 13 26.899 37.483 25.895 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.566 37.645 24.649 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.924 37.203 26.705 1.00 0.00 N ATOM 0 H ARG A 13 30.421 32.988 26.469 1.00 0.00 H new ATOM 0 HA ARG A 13 32.377 34.965 25.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.029 35.112 25.184 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.525 35.283 26.854 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.771 37.405 27.065 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.437 37.214 25.455 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.578 38.803 25.377 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.142 37.360 24.482 1.00 0.00 H new ATOM 0 HE ARG A 13 28.291 37.546 27.334 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.281 37.859 23.954 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.590 37.558 24.367 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.111 37.055 27.697 1.00 0.00 H new ATOM 0 HH22 ARG A 13 24.971 37.131 26.350 1.00 0.00 H new ATOM 213 N SER A 14 31.643 34.614 29.072 1.00 0.00 N ATOM 214 CA SER A 14 32.163 34.901 30.414 1.00 0.00 C ATOM 215 C SER A 14 33.623 34.459 30.645 1.00 0.00 C ATOM 216 O SER A 14 34.220 34.847 31.649 1.00 0.00 O ATOM 217 CB SER A 14 31.245 34.310 31.483 1.00 0.00 C ATOM 218 OG SER A 14 31.582 34.829 32.754 1.00 0.00 O ATOM 0 H SER A 14 30.905 33.910 29.057 1.00 0.00 H new ATOM 0 HA SER A 14 32.174 35.988 30.495 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.206 34.543 31.250 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.334 33.224 31.490 1.00 0.00 H new ATOM 0 HG SER A 14 32.528 35.086 32.762 1.00 0.00 H new ATOM 224 N LEU A 15 34.226 33.694 29.724 1.00 0.00 N ATOM 225 CA LEU A 15 35.666 33.384 29.687 1.00 0.00 C ATOM 226 C LEU A 15 36.438 34.302 28.716 1.00 0.00 C ATOM 227 O LEU A 15 37.669 34.310 28.731 1.00 0.00 O ATOM 228 CB LEU A 15 35.883 31.907 29.291 1.00 0.00 C ATOM 229 CG LEU A 15 35.144 30.865 30.151 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.461 29.465 29.628 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.552 30.935 31.621 1.00 0.00 C ATOM 0 H LEU A 15 33.710 33.259 28.959 1.00 0.00 H new ATOM 0 HA LEU A 15 36.058 33.560 30.689 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.573 31.780 28.254 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.951 31.693 29.333 1.00 0.00 H new ATOM 0 HG LEU A 15 34.078 31.082 30.082 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.940 28.724 30.234 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.134 29.381 28.592 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.535 29.290 29.685 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.004 30.181 32.187 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.622 30.749 31.711 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.321 31.924 32.016 1.00 0.00 H new ATOM 243 N GLY A 16 35.735 35.072 27.876 1.00 0.00 N ATOM 244 CA GLY A 16 36.297 35.849 26.763 1.00 0.00 C ATOM 245 C GLY A 16 36.422 35.068 25.447 1.00 0.00 C ATOM 246 O GLY A 16 37.323 35.368 24.661 1.00 0.00 O ATOM 0 H GLY A 16 34.723 35.175 27.955 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.671 36.725 26.594 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.283 36.213 27.051 1.00 0.00 H new ATOM 250 N LEU A 17 35.565 34.056 25.230 1.00 0.00 N ATOM 251 CA LEU A 17 35.598 33.104 24.108 1.00 0.00 C ATOM 252 C LEU A 17 34.241 32.980 23.378 1.00 0.00 C ATOM 253 O LEU A 17 33.162 33.152 23.956 1.00 0.00 O ATOM 254 CB LEU A 17 36.017 31.700 24.620 1.00 0.00 C ATOM 255 CG LEU A 17 37.383 31.601 25.317 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.677 30.193 25.824 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.557 32.011 24.429 1.00 0.00 C ATOM 0 H LEU A 17 34.790 33.871 25.867 1.00 0.00 H new ATOM 0 HA LEU A 17 36.324 33.493 23.394 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.254 31.349 25.315 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.016 31.014 23.773 1.00 0.00 H new ATOM 0 HG LEU A 17 37.298 32.300 26.149 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.653 30.177 26.308 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.911 29.897 26.541 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.676 29.497 24.985 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.487 31.915 24.989 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.593 31.365 23.552 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.429 33.046 24.112 1.00 0.00 H new ATOM 269 N LEU A 18 34.301 32.590 22.105 1.00 0.00 N ATOM 270 CA LEU A 18 33.154 32.164 21.303 1.00 0.00 C ATOM 271 C LEU A 18 32.660 30.795 21.804 1.00 0.00 C ATOM 272 O LEU A 18 33.447 29.854 21.925 1.00 0.00 O ATOM 273 CB LEU A 18 33.582 32.120 19.822 1.00 0.00 C ATOM 274 CG LEU A 18 32.583 31.467 18.848 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.246 32.205 18.811 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.171 31.472 17.440 1.00 0.00 C ATOM 0 H LEU A 18 35.179 32.561 21.586 1.00 0.00 H new ATOM 0 HA LEU A 18 32.325 32.865 21.400 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.769 33.141 19.488 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.528 31.584 19.754 1.00 0.00 H new ATOM 0 HG LEU A 18 32.406 30.451 19.199 1.00 0.00 H new ATOM 0 HD11 LEU A 18 30.575 31.708 18.111 1.00 0.00 H new ATOM 0 HD12 LEU A 18 30.800 32.201 19.806 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.407 33.234 18.490 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.465 31.010 16.749 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.363 32.499 17.130 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.105 30.910 17.434 1.00 0.00 H new ATOM 288 N GLY A 19 31.364 30.691 22.113 1.00 0.00 N ATOM 289 CA GLY A 19 30.687 29.429 22.426 1.00 0.00 C ATOM 290 C GLY A 19 30.102 28.746 21.190 1.00 0.00 C ATOM 291 O GLY A 19 29.436 29.386 20.374 1.00 0.00 O ATOM 0 H GLY A 19 30.743 31.499 22.153 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.393 28.753 22.908 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.888 29.619 23.142 1.00 0.00 H new ATOM 295 N LYS A 20 30.378 27.450 21.022 1.00 0.00 N ATOM 296 CA LYS A 20 30.036 26.671 19.835 1.00 0.00 C ATOM 297 C LYS A 20 29.672 25.236 20.235 1.00 0.00 C ATOM 298 O LYS A 20 30.433 24.575 20.938 1.00 0.00 O ATOM 299 CB LYS A 20 31.235 26.820 18.878 1.00 0.00 C ATOM 300 CG LYS A 20 30.982 26.230 17.493 1.00 0.00 C ATOM 301 CD LYS A 20 31.494 24.794 17.395 1.00 0.00 C ATOM 302 CE LYS A 20 30.792 24.129 16.220 1.00 0.00 C ATOM 303 NZ LYS A 20 31.699 23.261 15.442 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.861 26.899 21.732 1.00 0.00 H new ATOM 0 HA LYS A 20 29.145 27.022 19.314 1.00 0.00 H new ATOM 0 HB2 LYS A 20 31.479 27.877 18.775 1.00 0.00 H new ATOM 0 HB3 LYS A 20 32.105 26.333 19.319 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.914 26.252 17.276 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.473 26.845 16.739 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.574 24.783 17.251 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.290 24.252 18.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.954 23.537 16.588 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.378 24.896 15.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.176 22.831 14.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.486 23.828 15.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.075 22.512 16.057 1.00 0.00 H new ATOM 317 N CYS A 21 28.517 24.732 19.800 1.00 0.00 N ATOM 318 CA CYS A 21 28.092 23.355 20.083 1.00 0.00 C ATOM 319 C CYS A 21 28.695 22.394 19.046 1.00 0.00 C ATOM 320 O CYS A 21 28.410 22.518 17.853 1.00 0.00 O ATOM 321 CB CYS A 21 26.558 23.276 20.124 1.00 0.00 C ATOM 322 SG CYS A 21 25.882 21.591 20.105 1.00 0.00 S ATOM 0 H CYS A 21 27.848 25.263 19.242 1.00 0.00 H new ATOM 0 HA CYS A 21 28.461 23.051 21.063 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.206 23.784 21.022 1.00 0.00 H new ATOM 0 HB3 CYS A 21 26.157 23.823 19.271 1.00 0.00 H new ATOM 327 N ILE A 22 29.522 21.438 19.483 1.00 0.00 N ATOM 328 CA ILE A 22 30.114 20.422 18.584 1.00 0.00 C ATOM 329 C ILE A 22 29.109 19.321 18.198 1.00 0.00 C ATOM 330 O ILE A 22 29.148 18.804 17.078 1.00 0.00 O ATOM 331 CB ILE A 22 31.436 19.874 19.171 1.00 0.00 C ATOM 332 CG1 ILE A 22 32.134 18.949 18.152 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.263 19.166 20.525 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.604 18.655 18.477 1.00 0.00 C ATOM 0 H ILE A 22 29.802 21.341 20.459 1.00 0.00 H new ATOM 0 HA ILE A 22 30.367 20.911 17.643 1.00 0.00 H new ATOM 0 HB ILE A 22 32.068 20.740 19.367 1.00 0.00 H new ATOM 0 HG12 ILE A 22 31.589 18.006 18.100 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.076 19.405 17.164 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.231 18.808 20.875 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.851 19.866 21.252 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.584 18.321 20.410 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.021 17.999 17.713 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.166 19.589 18.499 1.00 0.00 H new ATOM 0 HD13 ILE A 22 33.671 18.168 19.450 1.00 0.00 H new ATOM 346 N GLY A 23 28.161 19.016 19.087 1.00 0.00 N ATOM 347 CA GLY A 23 27.030 18.113 18.838 1.00 0.00 C ATOM 348 C GLY A 23 26.231 17.819 20.112 1.00 0.00 C ATOM 349 O GLY A 23 25.032 18.087 20.183 1.00 0.00 O ATOM 0 H GLY A 23 28.157 19.402 20.031 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.371 18.557 18.092 1.00 0.00 H new ATOM 0 HA3 GLY A 23 27.400 17.177 18.419 1.00 0.00 H new ATOM 353 N GLU A 24 26.904 17.325 21.148 1.00 0.00 N ATOM 354 CA GLU A 24 26.314 17.043 22.470 1.00 0.00 C ATOM 355 C GLU A 24 27.070 17.710 23.637 1.00 0.00 C ATOM 356 O GLU A 24 26.813 17.402 24.802 1.00 0.00 O ATOM 357 CB GLU A 24 26.158 15.525 22.678 1.00 0.00 C ATOM 358 CG GLU A 24 25.338 14.823 21.578 1.00 0.00 C ATOM 359 CD GLU A 24 24.723 13.483 22.006 1.00 0.00 C ATOM 360 OE1 GLU A 24 25.048 12.944 23.093 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.900 12.929 21.234 1.00 0.00 O1- ATOM 0 H GLU A 24 27.898 17.102 21.099 1.00 0.00 H new ATOM 0 HA GLU A 24 25.323 17.497 22.476 1.00 0.00 H new ATOM 0 HB2 GLU A 24 27.148 15.071 22.724 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.681 15.348 23.642 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.538 15.490 21.256 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.980 14.655 20.714 1.00 0.00 H new ATOM 368 N GLU A 25 27.977 18.651 23.348 1.00 0.00 N ATOM 369 CA GLU A 25 28.780 19.379 24.338 1.00 0.00 C ATOM 370 C GLU A 25 29.137 20.799 23.854 1.00 0.00 C ATOM 371 O GLU A 25 29.239 21.056 22.650 1.00 0.00 O ATOM 372 CB GLU A 25 30.029 18.536 24.679 1.00 0.00 C ATOM 373 CG GLU A 25 30.950 19.043 25.802 1.00 0.00 C ATOM 374 CD GLU A 25 30.232 19.222 27.147 1.00 0.00 C ATOM 375 OE1 GLU A 25 30.474 18.425 28.089 1.00 0.00 O ATOM 376 OE2 GLU A 25 29.445 20.192 27.278 1.00 0.00 O1- ATOM 0 H GLU A 25 28.178 18.935 22.389 1.00 0.00 H new ATOM 0 HA GLU A 25 28.196 19.522 25.247 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.694 17.534 24.947 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.627 18.441 23.773 1.00 0.00 H new ATOM 0 HG2 GLU A 25 31.775 18.342 25.930 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.386 19.996 25.502 1.00 0.00 H new ATOM 383 N CYS A 26 29.331 21.716 24.802 1.00 0.00 N ATOM 384 CA CYS A 26 29.765 23.095 24.565 1.00 0.00 C ATOM 385 C CYS A 26 31.294 23.190 24.405 1.00 0.00 C ATOM 386 O CYS A 26 32.037 22.706 25.263 1.00 0.00 O ATOM 387 CB CYS A 26 29.278 23.944 25.750 1.00 0.00 C ATOM 388 SG CYS A 26 29.893 25.649 25.817 1.00 0.00 S ATOM 0 H CYS A 26 29.185 21.513 25.791 1.00 0.00 H new ATOM 0 HA CYS A 26 29.338 23.463 23.632 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.189 23.973 25.726 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.563 23.440 26.673 1.00 0.00 H new ATOM 393 N LYS A 27 31.775 23.850 23.343 1.00 0.00 N ATOM 394 CA LYS A 27 33.176 24.238 23.121 1.00 0.00 C ATOM 395 C LYS A 27 33.346 25.754 23.287 1.00 0.00 C ATOM 396 O LYS A 27 32.547 26.520 22.751 1.00 0.00 O ATOM 397 CB LYS A 27 33.609 23.851 21.693 1.00 0.00 C ATOM 398 CG LYS A 27 33.495 22.361 21.332 1.00 0.00 C ATOM 399 CD LYS A 27 34.495 21.483 22.096 1.00 0.00 C ATOM 400 CE LYS A 27 33.865 20.675 23.234 1.00 0.00 C ATOM 401 NZ LYS A 27 34.919 19.951 23.978 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.168 24.143 22.577 1.00 0.00 H new ATOM 0 HA LYS A 27 33.793 23.718 23.854 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.008 24.422 20.986 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.645 24.160 21.553 1.00 0.00 H new ATOM 0 HG2 LYS A 27 32.482 22.018 21.543 1.00 0.00 H new ATOM 0 HG3 LYS A 27 33.656 22.239 20.261 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.971 20.796 21.396 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.282 22.117 22.505 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.323 21.339 23.907 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.140 19.968 22.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.486 19.404 24.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 35.418 19.305 23.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.595 20.634 24.375 1.00 0.00 H new ATOM 415 N CYS A 28 34.414 26.177 23.963 1.00 0.00 N ATOM 416 CA CYS A 28 34.873 27.566 24.040 1.00 0.00 C ATOM 417 C CYS A 28 36.169 27.709 23.223 1.00 0.00 C ATOM 418 O CYS A 28 37.102 26.917 23.390 1.00 0.00 O ATOM 419 CB CYS A 28 35.045 27.989 25.500 1.00 0.00 C ATOM 420 SG CYS A 28 33.629 27.737 26.609 1.00 0.00 S ATOM 0 H CYS A 28 35.007 25.538 24.493 1.00 0.00 H new ATOM 0 HA CYS A 28 34.129 28.237 23.610 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.897 27.447 25.911 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.303 29.048 25.517 1.00 0.00 H new ATOM 425 N VAL A 29 36.230 28.706 22.337 1.00 0.00 N ATOM 426 CA VAL A 29 37.315 28.923 21.353 1.00 0.00 C ATOM 427 C VAL A 29 37.539 30.425 21.118 1.00 0.00 C ATOM 428 O VAL A 29 36.615 31.207 21.334 1.00 0.00 O ATOM 429 CB VAL A 29 37.020 28.207 20.015 1.00 0.00 C ATOM 430 CG1 VAL A 29 37.159 26.686 20.133 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.628 28.513 19.445 1.00 0.00 C ATOM 0 H VAL A 29 35.501 29.417 22.276 1.00 0.00 H new ATOM 0 HA VAL A 29 38.226 28.492 21.768 1.00 0.00 H new ATOM 0 HB VAL A 29 37.770 28.603 19.330 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.943 26.225 19.169 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.176 26.436 20.435 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.457 26.313 20.879 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.493 27.976 18.506 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.866 28.197 20.157 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.535 29.584 19.267 1.00 0.00 H new ATOM 441 N PRO A 30 38.745 30.881 20.729 1.00 0.00 N ATOM 442 CA PRO A 30 39.046 32.311 20.645 1.00 0.00 C ATOM 443 C PRO A 30 38.289 33.021 19.515 1.00 0.00 C ATOM 444 O PRO A 30 38.057 32.452 18.448 1.00 0.00 O ATOM 445 CB PRO A 30 40.563 32.415 20.490 1.00 0.00 C ATOM 446 CG PRO A 30 40.935 31.089 19.829 1.00 0.00 C ATOM 447 CD PRO A 30 39.934 30.097 20.423 1.00 0.00 C ATOM 0 HA PRO A 30 38.708 32.825 21.545 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.848 33.267 19.873 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.059 32.539 21.453 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.849 31.144 18.744 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.963 30.804 20.053 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.707 29.298 19.717 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.334 29.625 21.320 1.00 0.00 H new