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= -0.44 X(o=-0.44,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -88:sc= 1.23 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 18.975 27.654 17.250 1.00 0.00 N ATOM 34 CA CYS A 3 20.057 27.442 18.208 1.00 0.00 C ATOM 35 C CYS A 3 20.166 28.589 19.228 1.00 0.00 C ATOM 36 O CYS A 3 20.254 29.761 18.857 1.00 0.00 O ATOM 37 CB CYS A 3 21.345 27.290 17.396 1.00 0.00 C ATOM 38 SG CYS A 3 22.850 27.098 18.370 1.00 0.00 S ATOM 0 HA CYS A 3 19.863 26.548 18.800 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.242 26.425 16.741 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.456 28.164 16.754 1.00 0.00 H new ATOM 43 N ASN A 4 20.171 28.255 20.522 1.00 0.00 N ATOM 44 CA ASN A 4 20.242 29.217 21.632 1.00 0.00 C ATOM 45 C ASN A 4 21.457 28.906 22.514 1.00 0.00 C ATOM 46 O ASN A 4 21.484 27.904 23.233 1.00 0.00 O ATOM 47 CB ASN A 4 18.907 29.209 22.400 1.00 0.00 C ATOM 48 CG ASN A 4 17.964 30.316 21.956 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.435 31.067 22.764 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.764 30.510 20.677 1.00 0.00 N ATOM 0 H ASN A 4 20.125 27.286 20.837 1.00 0.00 H new ATOM 0 HA ASN A 4 20.386 30.230 21.257 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.419 28.245 22.260 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.106 29.314 23.466 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.173 31.280 20.364 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.199 29.891 19.993 1.00 0.00 H new ATOM 57 N LEU A 5 22.475 29.762 22.424 1.00 0.00 N ATOM 58 CA LEU A 5 23.803 29.559 22.980 1.00 0.00 C ATOM 59 C LEU A 5 23.875 29.793 24.493 1.00 0.00 C ATOM 60 O LEU A 5 24.364 28.920 25.203 1.00 0.00 O ATOM 61 CB LEU A 5 24.787 30.506 22.276 1.00 0.00 C ATOM 62 CG LEU A 5 25.114 30.283 20.790 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.631 28.868 20.531 1.00 0.00 C ATOM 64 CD2 LEU A 5 23.959 30.583 19.831 1.00 0.00 C ATOM 0 H LEU A 5 22.387 30.655 21.939 1.00 0.00 H new ATOM 0 HA LEU A 5 24.063 28.514 22.811 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.396 31.519 22.377 1.00 0.00 H new ATOM 0 HB3 LEU A 5 25.727 30.471 22.827 1.00 0.00 H new ATOM 0 HG LEU A 5 25.897 31.011 20.578 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.851 28.749 19.470 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.539 28.701 21.111 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.872 28.144 20.827 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.280 30.398 18.806 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.113 29.938 20.068 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.661 31.626 19.935 1.00 0.00 H new ATOM 76 N ARG A 6 23.388 30.932 25.010 1.00 0.00 N ATOM 77 CA ARG A 6 23.563 31.295 26.438 1.00 0.00 C ATOM 78 C ARG A 6 22.967 30.248 27.389 1.00 0.00 C ATOM 79 O ARG A 6 23.607 29.923 28.386 1.00 0.00 O ATOM 80 CB ARG A 6 22.995 32.693 26.764 1.00 0.00 C ATOM 81 CG ARG A 6 23.491 33.854 25.885 1.00 0.00 C ATOM 82 CD ARG A 6 25.014 34.029 25.804 1.00 0.00 C ATOM 83 NE ARG A 6 25.629 34.469 27.074 1.00 0.00 N ATOM 84 CZ ARG A 6 25.862 35.716 27.449 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.366 36.760 26.858 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.641 35.967 28.453 1.00 0.00 N ATOM 0 H ARG A 6 22.869 31.622 24.466 1.00 0.00 H new ATOM 0 HA ARG A 6 24.641 31.321 26.600 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.909 32.647 26.688 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.232 32.925 27.802 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.107 33.710 24.875 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.058 34.780 26.262 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.464 33.084 25.501 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.247 34.757 25.026 1.00 0.00 H new ATOM 0 HE ARG A 6 25.902 33.736 27.729 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.754 36.646 26.050 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.588 37.694 27.202 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.081 35.200 28.962 1.00 0.00 H new ATOM 0 HH22 ARG A 6 26.815 36.932 28.735 1.00 0.00 H new ATOM 100 N ARG A 7 21.794 29.687 27.056 1.00 0.00 N ATOM 101 CA ARG A 7 21.120 28.568 27.757 1.00 0.00 C ATOM 102 C ARG A 7 21.827 27.211 27.591 1.00 0.00 C ATOM 103 O ARG A 7 21.772 26.387 28.503 1.00 0.00 O ATOM 104 CB ARG A 7 19.676 28.456 27.225 1.00 0.00 C ATOM 105 CG ARG A 7 18.673 29.484 27.786 1.00 0.00 C ATOM 106 CD ARG A 7 18.337 29.325 29.281 1.00 0.00 C ATOM 107 NE ARG A 7 17.994 27.936 29.639 1.00 0.00 N ATOM 108 CZ ARG A 7 16.934 27.232 29.296 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.846 27.745 28.799 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.951 25.947 29.445 1.00 0.00 N ATOM 0 H ARG A 7 21.258 30.013 26.252 1.00 0.00 H new ATOM 0 HA ARG A 7 21.145 28.798 28.822 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.700 28.555 26.140 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.304 27.456 27.446 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.074 30.484 27.625 1.00 0.00 H new ATOM 0 HG3 ARG A 7 17.748 29.415 27.213 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.189 29.651 29.878 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.502 29.979 29.534 1.00 0.00 H new ATOM 0 HE ARG A 7 18.669 27.455 30.233 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.777 28.752 28.653 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.062 27.140 28.555 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.779 25.489 29.825 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.136 25.392 29.183 1.00 0.00 H new ATOM 124 N CYS A 8 22.482 26.978 26.454 1.00 0.00 N ATOM 125 CA CYS A 8 23.238 25.753 26.151 1.00 0.00 C ATOM 126 C CYS A 8 24.615 25.725 26.834 1.00 0.00 C ATOM 127 O CYS A 8 25.008 24.719 27.423 1.00 0.00 O ATOM 128 CB CYS A 8 23.379 25.673 24.627 1.00 0.00 C ATOM 129 SG CYS A 8 24.385 24.324 23.966 1.00 0.00 S ATOM 0 H CYS A 8 22.505 27.655 25.691 1.00 0.00 H new ATOM 0 HA CYS A 8 22.701 24.889 26.541 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.380 25.592 24.198 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.802 26.614 24.276 1.00 0.00 H new ATOM 134 N GLU A 9 25.338 26.848 26.826 1.00 0.00 N ATOM 135 CA GLU A 9 26.676 26.981 27.412 1.00 0.00 C ATOM 136 C GLU A 9 26.699 26.607 28.901 1.00 0.00 C ATOM 137 O GLU A 9 27.652 25.971 29.334 1.00 0.00 O ATOM 138 CB GLU A 9 27.191 28.415 27.206 1.00 0.00 C ATOM 139 CG GLU A 9 27.641 28.711 25.763 1.00 0.00 C ATOM 140 CD GLU A 9 29.143 28.470 25.548 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.805 29.355 24.943 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.679 27.429 25.994 1.00 0.00 O1- ATOM 0 H GLU A 9 25.001 27.712 26.401 1.00 0.00 H new ATOM 0 HA GLU A 9 27.335 26.280 26.901 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.405 29.117 27.483 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.028 28.591 27.881 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.075 28.084 25.074 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.405 29.747 25.519 1.00 0.00 H new ATOM 149 N LEU A 10 25.630 26.872 29.669 1.00 0.00 N ATOM 150 CA LEU A 10 25.492 26.460 31.071 1.00 0.00 C ATOM 151 C LEU A 10 25.663 24.953 31.261 1.00 0.00 C ATOM 152 O LEU A 10 26.232 24.468 32.241 1.00 0.00 O ATOM 153 CB LEU A 10 24.091 26.807 31.572 1.00 0.00 C ATOM 154 CG LEU A 10 23.488 28.126 31.138 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.266 28.380 32.001 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.418 29.331 31.320 1.00 0.00 C ATOM 0 H LEU A 10 24.822 27.390 29.323 1.00 0.00 H new ATOM 0 HA LEU A 10 26.272 26.984 31.623 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.417 26.011 31.256 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.113 26.792 32.662 1.00 0.00 H new ATOM 0 HG LEU A 10 23.270 28.036 30.074 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.807 29.326 31.713 1.00 0.00 H new ATOM 0 HD12 LEU A 10 21.548 27.571 31.863 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.564 28.426 33.049 1.00 0.00 H new ATOM 0 HD21 LEU A 10 23.911 30.236 30.986 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.682 29.431 32.373 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.323 29.184 30.731 1.00 0.00 H new ATOM 168 N SER A 11 25.107 24.225 30.300 1.00 0.00 N ATOM 169 CA SER A 11 25.017 22.782 30.270 1.00 0.00 C ATOM 170 C SER A 11 26.342 22.179 29.792 1.00 0.00 C ATOM 171 O SER A 11 26.831 21.223 30.393 1.00 0.00 O ATOM 172 CB SER A 11 23.817 22.451 29.379 1.00 0.00 C ATOM 173 OG SER A 11 23.385 21.116 29.574 1.00 0.00 O ATOM 0 H SER A 11 24.685 24.656 29.478 1.00 0.00 H new ATOM 0 HA SER A 11 24.856 22.344 31.255 1.00 0.00 H new ATOM 0 HB2 SER A 11 22.998 23.136 29.598 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.086 22.600 28.333 1.00 0.00 H new ATOM 0 HG SER A 11 22.617 20.933 28.994 1.00 0.00 H new ATOM 179 N CYS A 12 27.017 22.815 28.826 1.00 0.00 N ATOM 180 CA CYS A 12 28.359 22.405 28.383 1.00 0.00 C ATOM 181 C CYS A 12 29.451 22.739 29.419 1.00 0.00 C ATOM 182 O CYS A 12 30.389 21.961 29.619 1.00 0.00 O ATOM 183 CB CYS A 12 28.667 23.009 27.008 1.00 0.00 C ATOM 184 SG CYS A 12 27.355 22.770 25.783 1.00 0.00 S ATOM 0 H CYS A 12 26.650 23.627 28.329 1.00 0.00 H new ATOM 0 HA CYS A 12 28.362 21.319 28.290 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.849 24.077 27.125 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.589 22.568 26.628 1.00 0.00 H new ATOM 189 N ARG A 13 29.283 23.833 30.178 1.00 0.00 N ATOM 190 CA ARG A 13 30.102 24.200 31.344 1.00 0.00 C ATOM 191 C ARG A 13 30.130 23.085 32.394 1.00 0.00 C ATOM 192 O ARG A 13 31.191 22.809 32.947 1.00 0.00 O ATOM 193 CB ARG A 13 29.554 25.516 31.923 1.00 0.00 C ATOM 194 CG ARG A 13 30.506 26.247 32.879 1.00 0.00 C ATOM 195 CD ARG A 13 29.787 27.400 33.600 1.00 0.00 C ATOM 196 NE ARG A 13 29.190 28.394 32.684 1.00 0.00 N ATOM 197 CZ ARG A 13 28.218 29.241 32.986 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.637 29.282 34.153 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.786 30.088 32.104 1.00 0.00 N ATOM 0 H ARG A 13 28.545 24.512 29.989 1.00 0.00 H new ATOM 0 HA ARG A 13 31.137 24.341 31.032 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.307 26.184 31.098 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.624 25.304 32.451 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.900 25.544 33.613 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.358 26.637 32.322 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.003 26.987 34.235 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.496 27.904 34.257 1.00 0.00 H new ATOM 0 HE ARG A 13 29.560 28.431 31.734 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.927 28.639 34.890 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.893 29.957 34.329 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.195 30.105 31.170 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.037 30.737 32.344 1.00 0.00 H new ATOM 213 N SER A 14 29.020 22.360 32.582 1.00 0.00 N ATOM 214 CA SER A 14 28.948 21.181 33.472 1.00 0.00 C ATOM 215 C SER A 14 29.791 19.979 33.000 1.00 0.00 C ATOM 216 O SER A 14 30.062 19.059 33.782 1.00 0.00 O ATOM 217 CB SER A 14 27.486 20.751 33.682 1.00 0.00 C ATOM 218 OG SER A 14 27.035 19.904 32.637 1.00 0.00 O ATOM 0 H SER A 14 28.136 22.572 32.119 1.00 0.00 H new ATOM 0 HA SER A 14 29.384 21.502 34.418 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.392 20.233 34.637 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.850 21.635 33.735 1.00 0.00 H new ATOM 0 HG SER A 14 26.678 20.449 31.905 1.00 0.00 H new ATOM 224 N LEU A 15 30.204 19.957 31.725 1.00 0.00 N ATOM 225 CA LEU A 15 31.134 18.979 31.147 1.00 0.00 C ATOM 226 C LEU A 15 32.595 19.473 31.153 1.00 0.00 C ATOM 227 O LEU A 15 33.521 18.668 31.060 1.00 0.00 O ATOM 228 CB LEU A 15 30.730 18.649 29.699 1.00 0.00 C ATOM 229 CG LEU A 15 29.235 18.528 29.368 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.063 18.212 27.885 1.00 0.00 C ATOM 231 CD2 LEU A 15 28.530 17.447 30.189 1.00 0.00 C ATOM 0 H LEU A 15 29.887 20.646 31.043 1.00 0.00 H new ATOM 0 HA LEU A 15 31.075 18.089 31.773 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.152 19.419 29.053 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.208 17.708 29.427 1.00 0.00 H new ATOM 0 HG LEU A 15 28.777 19.485 29.620 1.00 0.00 H new ATOM 0 HD11 LEU A 15 28.002 18.126 27.652 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.502 19.012 27.289 1.00 0.00 H new ATOM 0 HD13 LEU A 15 29.562 17.271 27.653 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.477 17.408 29.911 1.00 0.00 H new ATOM 0 HD22 LEU A 15 28.993 16.480 29.992 1.00 0.00 H new ATOM 0 HD23 LEU A 15 28.617 17.681 31.250 1.00 0.00 H new ATOM 243 N GLY A 16 32.802 20.793 31.202 1.00 0.00 N ATOM 244 CA GLY A 16 34.105 21.439 31.008 1.00 0.00 C ATOM 245 C GLY A 16 34.460 21.664 29.531 1.00 0.00 C ATOM 246 O GLY A 16 35.605 21.426 29.137 1.00 0.00 O ATOM 0 H GLY A 16 32.050 21.458 31.382 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.107 22.399 31.525 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.879 20.826 31.471 1.00 0.00 H new ATOM 250 N LEU A 17 33.489 22.078 28.703 1.00 0.00 N ATOM 251 CA LEU A 17 33.680 22.438 27.286 1.00 0.00 C ATOM 252 C LEU A 17 32.642 23.463 26.780 1.00 0.00 C ATOM 253 O LEU A 17 31.682 23.799 27.478 1.00 0.00 O ATOM 254 CB LEU A 17 33.726 21.176 26.390 1.00 0.00 C ATOM 255 CG LEU A 17 32.695 20.075 26.709 1.00 0.00 C ATOM 256 CD1 LEU A 17 32.016 19.556 25.455 1.00 0.00 C ATOM 257 CD2 LEU A 17 33.364 18.867 27.359 1.00 0.00 C ATOM 0 H LEU A 17 32.520 22.175 29.008 1.00 0.00 H new ATOM 0 HA LEU A 17 34.648 22.934 27.217 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.586 21.486 25.354 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.723 20.742 26.461 1.00 0.00 H new ATOM 0 HG LEU A 17 31.969 20.537 27.378 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.297 18.782 25.724 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.498 20.375 24.956 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.765 19.138 24.782 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.613 18.107 27.573 1.00 0.00 H new ATOM 0 HD22 LEU A 17 34.113 18.457 26.681 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.845 19.173 28.288 1.00 0.00 H new ATOM 269 N LEU A 18 32.848 23.990 25.570 1.00 0.00 N ATOM 270 CA LEU A 18 31.951 24.954 24.923 1.00 0.00 C ATOM 271 C LEU A 18 30.681 24.322 24.358 1.00 0.00 C ATOM 272 O LEU A 18 30.650 23.142 24.012 1.00 0.00 O ATOM 273 CB LEU A 18 32.681 25.662 23.773 1.00 0.00 C ATOM 274 CG LEU A 18 33.695 26.705 24.245 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.524 27.120 23.033 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.029 27.940 24.852 1.00 0.00 C ATOM 0 H LEU A 18 33.660 23.754 25.000 1.00 0.00 H new ATOM 0 HA LEU A 18 31.657 25.656 25.704 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.194 24.917 23.165 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.946 26.146 23.130 1.00 0.00 H new ATOM 0 HG LEU A 18 34.311 26.264 25.028 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.260 27.866 23.334 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.036 26.248 22.627 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.869 27.543 22.272 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.795 28.647 25.170 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.387 28.411 24.107 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.429 27.644 25.712 1.00 0.00 H new ATOM 288 N GLY A 19 29.670 25.172 24.198 1.00 0.00 N ATOM 289 CA GLY A 19 28.431 24.909 23.460 1.00 0.00 C ATOM 290 C GLY A 19 28.338 25.779 22.203 1.00 0.00 C ATOM 291 O GLY A 19 28.513 26.996 22.289 1.00 0.00 O ATOM 0 H GLY A 19 29.691 26.110 24.598 1.00 0.00 H new ATOM 0 HA2 GLY A 19 28.388 23.856 23.181 1.00 0.00 H new ATOM 0 HA3 GLY A 19 27.573 25.103 24.104 1.00 0.00 H new ATOM 295 N LYS A 20 28.065 25.179 21.037 1.00 0.00 N ATOM 296 CA LYS A 20 27.898 25.882 19.746 1.00 0.00 C ATOM 297 C LYS A 20 26.915 25.161 18.813 1.00 0.00 C ATOM 298 O LYS A 20 26.527 24.021 19.066 1.00 0.00 O ATOM 299 CB LYS A 20 29.263 26.174 19.093 1.00 0.00 C ATOM 300 CG LYS A 20 30.147 24.946 18.850 1.00 0.00 C ATOM 301 CD LYS A 20 31.366 25.296 17.983 1.00 0.00 C ATOM 302 CE LYS A 20 32.341 26.266 18.668 1.00 0.00 C ATOM 303 NZ LYS A 20 33.567 26.453 17.859 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.950 24.169 20.957 1.00 0.00 H new ATOM 0 HA LYS A 20 27.439 26.850 19.949 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.092 26.673 18.139 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.808 26.874 19.726 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.482 24.542 19.805 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.563 24.166 18.361 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.897 24.379 17.727 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.023 25.737 17.047 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.853 27.229 18.821 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.607 25.883 19.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.207 27.113 18.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 34.044 25.537 17.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 33.313 26.841 16.928 1.00 0.00 H new ATOM 317 N CYS A 21 26.445 25.839 17.771 1.00 0.00 N ATOM 318 CA CYS A 21 25.399 25.324 16.885 1.00 0.00 C ATOM 319 C CYS A 21 25.900 24.222 15.933 1.00 0.00 C ATOM 320 O CYS A 21 26.957 24.365 15.319 1.00 0.00 O ATOM 321 CB CYS A 21 24.804 26.500 16.106 1.00 0.00 C ATOM 322 SG CYS A 21 24.264 27.890 17.139 1.00 0.00 S ATOM 0 H CYS A 21 26.779 26.768 17.513 1.00 0.00 H new ATOM 0 HA CYS A 21 24.634 24.849 17.499 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.546 26.860 15.393 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.953 26.142 15.527 1.00 0.00 H new ATOM 327 N ILE A 22 25.116 23.148 15.765 1.00 0.00 N ATOM 328 CA ILE A 22 25.325 22.106 14.745 1.00 0.00 C ATOM 329 C ILE A 22 23.952 21.655 14.212 1.00 0.00 C ATOM 330 O ILE A 22 23.234 20.915 14.890 1.00 0.00 O ATOM 331 CB ILE A 22 26.150 20.905 15.285 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.460 21.339 15.986 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.462 19.948 14.116 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.342 20.185 16.475 1.00 0.00 C ATOM 0 H ILE A 22 24.298 22.974 16.348 1.00 0.00 H new ATOM 0 HA ILE A 22 25.915 22.527 13.930 1.00 0.00 H new ATOM 0 HB ILE A 22 25.549 20.402 16.043 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.039 21.952 15.295 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.207 21.970 16.838 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.041 19.101 14.484 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.529 19.589 13.681 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.036 20.477 13.356 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.236 20.587 16.952 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.787 19.582 17.194 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.631 19.564 15.627 1.00 0.00 H new ATOM 346 N GLY A 23 23.566 22.090 13.009 1.00 0.00 N ATOM 347 CA GLY A 23 22.271 21.742 12.404 1.00 0.00 C ATOM 348 C GLY A 23 21.055 22.420 13.057 1.00 0.00 C ATOM 349 O GLY A 23 20.086 21.750 13.408 1.00 0.00 O ATOM 0 H GLY A 23 24.142 22.695 12.424 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.295 22.009 11.348 1.00 0.00 H new ATOM 0 HA3 GLY A 23 22.139 20.661 12.457 1.00 0.00 H new ATOM 353 N GLU A 24 21.111 23.743 13.242 1.00 0.00 N ATOM 354 CA GLU A 24 20.054 24.594 13.834 1.00 0.00 C ATOM 355 C GLU A 24 19.662 24.272 15.300 1.00 0.00 C ATOM 356 O GLU A 24 18.640 24.750 15.792 1.00 0.00 O ATOM 357 CB GLU A 24 18.813 24.706 12.919 1.00 0.00 C ATOM 358 CG GLU A 24 19.054 25.020 11.432 1.00 0.00 C ATOM 359 CD GLU A 24 19.719 26.369 11.124 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.255 26.507 9.999 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.756 27.299 11.968 1.00 0.00 O1- ATOM 0 H GLU A 24 21.933 24.284 12.972 1.00 0.00 H new ATOM 0 HA GLU A 24 20.526 25.575 13.899 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.264 23.766 12.980 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.164 25.481 13.326 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.673 24.228 11.011 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.095 24.984 10.914 1.00 0.00 H new ATOM 368 N GLU A 25 20.468 23.495 16.028 1.00 0.00 N ATOM 369 CA GLU A 25 20.353 23.264 17.478 1.00 0.00 C ATOM 370 C GLU A 25 21.763 23.215 18.101 1.00 0.00 C ATOM 371 O GLU A 25 22.732 22.847 17.431 1.00 0.00 O ATOM 372 CB GLU A 25 19.517 21.992 17.759 1.00 0.00 C ATOM 373 CG GLU A 25 19.160 21.798 19.245 1.00 0.00 C ATOM 374 CD GLU A 25 18.394 20.493 19.514 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.174 20.527 19.835 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.039 19.418 19.459 1.00 0.00 O1- ATOM 0 H GLU A 25 21.249 22.988 15.612 1.00 0.00 H new ATOM 0 HA GLU A 25 19.818 24.088 17.950 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.597 22.038 17.177 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.071 21.120 17.411 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.076 21.804 19.836 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.558 22.642 19.581 1.00 0.00 H new ATOM 383 N CYS A 26 21.911 23.627 19.360 1.00 0.00 N ATOM 384 CA CYS A 26 23.199 23.635 20.056 1.00 0.00 C ATOM 385 C CYS A 26 23.677 22.229 20.478 1.00 0.00 C ATOM 386 O CYS A 26 22.867 21.353 20.815 1.00 0.00 O ATOM 387 CB CYS A 26 23.108 24.601 21.243 1.00 0.00 C ATOM 388 SG CYS A 26 24.686 24.952 22.058 1.00 0.00 S ATOM 0 H CYS A 26 21.136 23.967 19.930 1.00 0.00 H new ATOM 0 HA CYS A 26 23.964 23.982 19.361 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.677 25.540 20.897 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.419 24.186 21.979 1.00 0.00 H new ATOM 393 N LYS A 27 25.001 22.029 20.494 1.00 0.00 N ATOM 394 CA LYS A 27 25.713 20.817 20.931 1.00 0.00 C ATOM 395 C LYS A 27 27.019 21.216 21.635 1.00 0.00 C ATOM 396 O LYS A 27 27.624 22.231 21.279 1.00 0.00 O ATOM 397 CB LYS A 27 25.995 19.941 19.694 1.00 0.00 C ATOM 398 CG LYS A 27 26.328 18.470 20.002 1.00 0.00 C ATOM 399 CD LYS A 27 25.088 17.604 20.280 1.00 0.00 C ATOM 400 CE LYS A 27 24.269 17.394 19.000 1.00 0.00 C ATOM 401 NZ LYS A 27 23.122 16.479 19.200 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.647 22.755 20.182 1.00 0.00 H new ATOM 0 HA LYS A 27 25.107 20.249 21.638 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.124 19.971 19.039 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.826 20.378 19.140 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.876 18.046 19.160 1.00 0.00 H new ATOM 0 HG3 LYS A 27 26.991 18.429 20.866 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.396 16.639 20.682 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.468 18.082 21.039 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.903 18.357 18.646 1.00 0.00 H new ATOM 0 HE3 LYS A 27 24.917 16.993 18.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.603 16.372 18.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.470 15.550 19.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 22.487 16.872 19.924 1.00 0.00 H new ATOM 415 N CYS A 28 27.468 20.437 22.618 1.00 0.00 N ATOM 416 CA CYS A 28 28.744 20.684 23.293 1.00 0.00 C ATOM 417 C CYS A 28 29.933 20.027 22.558 1.00 0.00 C ATOM 418 O CYS A 28 29.823 18.878 22.120 1.00 0.00 O ATOM 419 CB CYS A 28 28.661 20.246 24.761 1.00 0.00 C ATOM 420 SG CYS A 28 27.182 20.752 25.673 1.00 0.00 S ATOM 0 H CYS A 28 26.963 19.623 22.968 1.00 0.00 H new ATOM 0 HA CYS A 28 28.934 21.757 23.269 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.728 19.159 24.797 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.534 20.637 25.283 1.00 0.00 H new ATOM 425 N VAL A 29 31.075 20.727 22.451 1.00 0.00 N ATOM 426 CA VAL A 29 32.308 20.258 21.777 1.00 0.00 C ATOM 427 C VAL A 29 33.602 20.778 22.439 1.00 0.00 C ATOM 428 O VAL A 29 33.707 21.963 22.768 1.00 0.00 O ATOM 429 CB VAL A 29 32.310 20.622 20.272 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.365 19.738 19.451 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.956 22.086 19.988 1.00 0.00 C ATOM 0 H VAL A 29 31.173 21.664 22.842 1.00 0.00 H new ATOM 0 HA VAL A 29 32.299 19.173 21.885 1.00 0.00 H new ATOM 0 HB VAL A 29 33.342 20.448 19.967 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.406 20.037 18.403 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.670 18.696 19.543 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.346 19.852 19.821 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.978 22.264 18.913 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.958 22.300 20.370 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.680 22.737 20.478 1.00 0.00 H new ATOM 441 N TYR A 30 34.605 19.897 22.596 1.00 0.00 N ATOM 442 CA TYR A 30 35.929 20.167 23.200 1.00 0.00 C ATOM 443 C TYR A 30 36.689 21.308 22.527 1.00 0.00 C ATOM 444 O TYR A 30 36.863 21.298 21.284 1.00 0.00 O ATOM 445 CB TYR A 30 36.813 18.905 23.175 1.00 0.00 C ATOM 446 CG TYR A 30 36.362 17.760 24.058 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.757 16.627 23.486 1.00 0.00 C ATOM 448 CD2 TYR A 30 36.585 17.808 25.447 1.00 0.00 C ATOM 449 CE1 TYR A 30 35.331 15.560 24.299 1.00 0.00 C ATOM 450 CE2 TYR A 30 36.187 16.730 26.261 1.00 0.00 C ATOM 451 CZ TYR A 30 35.537 15.613 25.691 1.00 0.00 C ATOM 452 OH TYR A 30 35.118 14.579 26.466 1.00 0.00 O ATOM 453 OXT TYR A 30 37.156 22.211 23.251 1.00 0.00 O1- ATOM 0 H TYR A 30 34.514 18.928 22.291 1.00 0.00 H new ATOM 0 HA TYR A 30 35.719 20.469 24.226 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.869 18.545 22.148 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.824 19.188 23.469 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.618 16.575 22.416 1.00 0.00 H new ATOM 0 HD2 TYR A 30 37.061 18.671 25.888 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.847 14.702 23.856 1.00 0.00 H new ATOM 0 HE2 TYR A 30 36.379 16.757 27.323 1.00 0.00 H new ATOM 0 HH TYR A 30 35.333 14.765 27.404 1.00 0.00 H new