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= -0.17 K(o=-0.17,f=-3.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 ----------------------------------------------------------------- ATOM 33 N CYS A 3 21.982 20.792 21.146 1.00 0.00 N ATOM 34 CA CYS A 3 23.073 21.462 21.863 1.00 0.00 C ATOM 35 C CYS A 3 22.548 22.521 22.853 1.00 0.00 C ATOM 36 O CYS A 3 21.616 23.249 22.512 1.00 0.00 O ATOM 37 CB CYS A 3 23.966 22.153 20.818 1.00 0.00 C ATOM 38 SG CYS A 3 24.793 21.058 19.630 1.00 0.00 S ATOM 0 HA CYS A 3 23.624 20.718 22.439 1.00 0.00 H new ATOM 0 HB2 CYS A 3 23.356 22.865 20.262 1.00 0.00 H new ATOM 0 HB3 CYS A 3 24.728 22.728 21.344 1.00 0.00 H new ATOM 43 N ASN A 4 23.178 22.690 24.022 1.00 0.00 N ATOM 44 CA ASN A 4 22.912 23.781 24.985 1.00 0.00 C ATOM 45 C ASN A 4 23.471 25.150 24.518 1.00 0.00 C ATOM 46 O ASN A 4 24.011 25.949 25.287 1.00 0.00 O ATOM 47 CB ASN A 4 23.418 23.364 26.377 1.00 0.00 C ATOM 48 CG ASN A 4 24.920 23.488 26.572 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.732 23.254 25.687 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.348 23.859 27.752 1.00 0.00 N ATOM 0 H ASN A 4 23.911 22.055 24.339 1.00 0.00 H new ATOM 0 HA ASN A 4 21.835 23.937 25.044 1.00 0.00 H new ATOM 0 HB2 ASN A 4 22.917 23.974 27.128 1.00 0.00 H new ATOM 0 HB3 ASN A 4 23.126 22.330 26.560 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.349 23.950 27.926 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.681 24.057 28.498 1.00 0.00 H new ATOM 57 N LEU A 5 23.356 25.416 23.222 1.00 0.00 N ATOM 58 CA LEU A 5 24.059 26.483 22.526 1.00 0.00 C ATOM 59 C LEU A 5 23.641 27.915 22.916 1.00 0.00 C ATOM 60 O LEU A 5 24.416 28.852 22.698 1.00 0.00 O ATOM 61 CB LEU A 5 23.938 26.170 21.024 1.00 0.00 C ATOM 62 CG LEU A 5 24.987 26.835 20.122 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.430 26.550 20.551 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.793 26.319 18.700 1.00 0.00 C ATOM 0 H LEU A 5 22.749 24.874 22.607 1.00 0.00 H new ATOM 0 HA LEU A 5 25.105 26.493 22.833 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.001 25.090 20.890 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.948 26.476 20.686 1.00 0.00 H new ATOM 0 HG LEU A 5 24.839 27.912 20.195 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.118 27.051 19.870 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.588 26.921 21.564 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.612 25.476 20.525 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.530 26.780 18.042 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.920 25.237 18.685 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.790 26.571 18.355 1.00 0.00 H new ATOM 76 N ARG A 6 22.469 28.101 23.546 1.00 0.00 N ATOM 77 CA ARG A 6 22.042 29.401 24.098 1.00 0.00 C ATOM 78 C ARG A 6 22.761 29.718 25.415 1.00 0.00 C ATOM 79 O ARG A 6 23.210 30.852 25.591 1.00 0.00 O ATOM 80 CB ARG A 6 20.513 29.466 24.297 1.00 0.00 C ATOM 81 CG ARG A 6 19.662 29.549 23.012 1.00 0.00 C ATOM 82 CD ARG A 6 19.647 28.293 22.130 1.00 0.00 C ATOM 83 NE ARG A 6 19.215 27.098 22.881 1.00 0.00 N ATOM 84 CZ ARG A 6 19.552 25.844 22.646 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.251 25.500 21.607 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.212 24.898 23.473 1.00 0.00 N ATOM 0 H ARG A 6 21.789 27.354 23.688 1.00 0.00 H new ATOM 0 HA ARG A 6 22.320 30.157 23.364 1.00 0.00 H new ATOM 0 HB2 ARG A 6 20.203 28.584 24.857 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.285 30.334 24.916 1.00 0.00 H new ATOM 0 HG2 ARG A 6 18.635 29.782 23.295 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.025 30.384 22.413 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.978 28.451 21.284 1.00 0.00 H new ATOM 0 HD3 ARG A 6 20.643 28.124 21.721 1.00 0.00 H new ATOM 0 HE ARG A 6 18.587 27.259 23.668 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.558 26.209 20.941 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.493 24.521 21.457 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.679 25.122 24.313 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.478 23.932 23.281 1.00 0.00 H new ATOM 100 N ARG A 7 22.934 28.732 26.306 1.00 0.00 N ATOM 101 CA ARG A 7 23.729 28.872 27.545 1.00 0.00 C ATOM 102 C ARG A 7 25.231 28.971 27.236 1.00 0.00 C ATOM 103 O ARG A 7 25.921 29.837 27.768 1.00 0.00 O ATOM 104 CB ARG A 7 23.422 27.702 28.505 1.00 0.00 C ATOM 105 CG ARG A 7 21.970 27.741 29.018 1.00 0.00 C ATOM 106 CD ARG A 7 21.556 26.475 29.784 1.00 0.00 C ATOM 107 NE ARG A 7 21.998 26.493 31.190 1.00 0.00 N ATOM 108 CZ ARG A 7 21.614 25.671 32.152 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.828 24.653 31.944 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.025 25.879 33.366 1.00 0.00 N ATOM 0 H ARG A 7 22.525 27.805 26.191 1.00 0.00 H new ATOM 0 HA ARG A 7 23.445 29.802 28.037 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.600 26.757 27.993 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.107 27.739 29.352 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.846 28.607 29.669 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.298 27.880 28.171 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.471 26.372 29.749 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.975 25.600 29.286 1.00 0.00 H new ATOM 0 HE ARG A 7 22.671 27.215 31.448 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.480 24.461 31.005 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.561 24.048 32.721 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.637 26.669 33.569 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.736 25.252 34.117 1.00 0.00 H new ATOM 124 N CYS A 8 25.716 28.155 26.302 1.00 0.00 N ATOM 125 CA CYS A 8 27.123 28.097 25.888 1.00 0.00 C ATOM 126 C CYS A 8 27.639 29.412 25.294 1.00 0.00 C ATOM 127 O CYS A 8 28.737 29.854 25.642 1.00 0.00 O ATOM 128 CB CYS A 8 27.238 26.954 24.874 1.00 0.00 C ATOM 129 SG CYS A 8 28.882 26.626 24.188 1.00 0.00 S ATOM 0 H CYS A 8 25.126 27.495 25.795 1.00 0.00 H new ATOM 0 HA CYS A 8 27.748 27.924 26.764 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.882 26.041 25.351 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.562 27.166 24.046 1.00 0.00 H new ATOM 134 N GLU A 9 26.848 30.086 24.449 1.00 0.00 N ATOM 135 CA GLU A 9 27.292 31.356 23.861 1.00 0.00 C ATOM 136 C GLU A 9 27.506 32.471 24.893 1.00 0.00 C ATOM 137 O GLU A 9 28.282 33.378 24.605 1.00 0.00 O ATOM 138 CB GLU A 9 26.372 31.819 22.727 1.00 0.00 C ATOM 139 CG GLU A 9 24.990 32.326 23.158 1.00 0.00 C ATOM 140 CD GLU A 9 24.365 33.205 22.075 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.589 34.440 22.088 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.649 32.672 21.198 1.00 0.00 O1- ATOM 0 H GLU A 9 25.918 29.782 24.162 1.00 0.00 H new ATOM 0 HA GLU A 9 28.272 31.145 23.434 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.875 32.614 22.177 1.00 0.00 H new ATOM 0 HB3 GLU A 9 26.235 30.989 22.033 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.336 31.479 23.365 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.080 32.893 24.084 1.00 0.00 H new ATOM 149 N LEU A 10 26.888 32.395 26.081 1.00 0.00 N ATOM 150 CA LEU A 10 27.102 33.357 27.173 1.00 0.00 C ATOM 151 C LEU A 10 28.034 32.846 28.289 1.00 0.00 C ATOM 152 O LEU A 10 28.738 33.654 28.901 1.00 0.00 O ATOM 153 CB LEU A 10 25.759 33.942 27.659 1.00 0.00 C ATOM 154 CG LEU A 10 24.709 32.998 28.283 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.003 32.641 29.742 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.348 33.697 28.260 1.00 0.00 C ATOM 0 H LEU A 10 26.221 31.659 26.313 1.00 0.00 H new ATOM 0 HA LEU A 10 27.669 34.193 26.764 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.984 34.714 28.394 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.290 34.438 26.809 1.00 0.00 H new ATOM 0 HG LEU A 10 24.728 32.080 27.696 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.226 31.975 30.117 1.00 0.00 H new ATOM 0 HD12 LEU A 10 25.970 32.143 29.807 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.023 33.551 30.342 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.595 33.042 28.698 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.404 34.621 28.835 1.00 0.00 H new ATOM 0 HD23 LEU A 10 23.074 33.927 27.230 1.00 0.00 H new ATOM 168 N SER A 11 28.144 31.531 28.512 1.00 0.00 N ATOM 169 CA SER A 11 29.081 30.975 29.505 1.00 0.00 C ATOM 170 C SER A 11 30.521 30.956 28.985 1.00 0.00 C ATOM 171 O SER A 11 31.447 31.224 29.750 1.00 0.00 O ATOM 172 CB SER A 11 28.620 29.611 30.022 1.00 0.00 C ATOM 173 OG SER A 11 28.831 28.554 29.107 1.00 0.00 O ATOM 0 H SER A 11 27.595 30.827 28.018 1.00 0.00 H new ATOM 0 HA SER A 11 29.077 31.645 30.364 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.147 29.387 30.949 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.558 29.664 30.263 1.00 0.00 H new ATOM 0 HG SER A 11 28.517 27.713 29.500 1.00 0.00 H new ATOM 179 N CYS A 12 30.738 30.755 27.678 1.00 0.00 N ATOM 180 CA CYS A 12 32.052 30.981 27.060 1.00 0.00 C ATOM 181 C CYS A 12 32.364 32.481 26.925 1.00 0.00 C ATOM 182 O CYS A 12 33.527 32.880 27.026 1.00 0.00 O ATOM 183 CB CYS A 12 32.118 30.292 25.696 1.00 0.00 C ATOM 184 SG CYS A 12 32.036 28.487 25.770 1.00 0.00 S ATOM 0 H CYS A 12 30.020 30.436 27.028 1.00 0.00 H new ATOM 0 HA CYS A 12 32.809 30.547 27.713 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.298 30.656 25.078 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.044 30.582 25.200 1.00 0.00 H new ATOM 189 N ARG A 13 31.336 33.338 26.798 1.00 0.00 N ATOM 190 CA ARG A 13 31.507 34.809 26.763 1.00 0.00 C ATOM 191 C ARG A 13 32.077 35.344 28.083 1.00 0.00 C ATOM 192 O ARG A 13 32.837 36.310 28.066 1.00 0.00 O ATOM 193 CB ARG A 13 30.173 35.472 26.380 1.00 0.00 C ATOM 194 CG ARG A 13 30.225 36.970 26.041 1.00 0.00 C ATOM 195 CD ARG A 13 28.826 37.506 25.677 1.00 0.00 C ATOM 196 NE ARG A 13 28.290 36.911 24.431 1.00 0.00 N ATOM 197 CZ ARG A 13 27.070 36.453 24.201 1.00 0.00 C ATOM 198 NH1 ARG A 13 26.101 36.493 25.066 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.810 35.937 23.038 1.00 0.00 N ATOM 0 H ARG A 13 30.365 33.036 26.717 1.00 0.00 H new ATOM 0 HA ARG A 13 32.242 35.065 26.000 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.763 34.942 25.521 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.474 35.333 27.204 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.620 37.525 26.892 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.909 37.134 25.208 1.00 0.00 H new ATOM 0 HD2 ARG A 13 28.138 37.301 26.497 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.875 38.589 25.565 1.00 0.00 H new ATOM 0 HE ARG A 13 28.944 36.846 23.651 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.258 36.897 25.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.183 36.121 24.821 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.539 35.891 22.326 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.877 35.577 22.837 1.00 0.00 H new ATOM 213 N SER A 14 31.805 34.644 29.188 1.00 0.00 N ATOM 214 CA SER A 14 32.370 34.884 30.525 1.00 0.00 C ATOM 215 C SER A 14 33.873 34.551 30.656 1.00 0.00 C ATOM 216 O SER A 14 34.518 34.997 31.609 1.00 0.00 O ATOM 217 CB SER A 14 31.538 34.105 31.551 1.00 0.00 C ATOM 218 OG SER A 14 31.885 34.406 32.888 1.00 0.00 O ATOM 0 H SER A 14 31.155 33.858 29.178 1.00 0.00 H new ATOM 0 HA SER A 14 32.314 35.956 30.712 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.482 34.326 31.397 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.668 33.036 31.380 1.00 0.00 H new ATOM 0 HG SER A 14 31.323 33.883 33.497 1.00 0.00 H new ATOM 224 N LEU A 15 34.451 33.819 29.689 1.00 0.00 N ATOM 225 CA LEU A 15 35.902 33.596 29.535 1.00 0.00 C ATOM 226 C LEU A 15 36.537 34.504 28.463 1.00 0.00 C ATOM 227 O LEU A 15 37.753 34.466 28.266 1.00 0.00 O ATOM 228 CB LEU A 15 36.177 32.128 29.144 1.00 0.00 C ATOM 229 CG LEU A 15 35.654 31.054 30.107 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.010 29.676 29.544 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.273 31.184 31.499 1.00 0.00 C ATOM 0 H LEU A 15 33.904 33.349 28.967 1.00 0.00 H new ATOM 0 HA LEU A 15 36.351 33.837 30.499 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.739 31.949 28.162 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.254 31.998 29.041 1.00 0.00 H new ATOM 0 HG LEU A 15 34.576 31.181 30.201 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.644 28.902 30.219 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.547 29.552 28.565 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.092 29.591 29.447 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.875 30.404 32.148 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.356 31.079 31.427 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.030 32.162 31.915 1.00 0.00 H new ATOM 243 N GLY A 16 35.726 35.280 27.737 1.00 0.00 N ATOM 244 CA GLY A 16 36.153 36.010 26.544 1.00 0.00 C ATOM 245 C GLY A 16 36.305 35.124 25.295 1.00 0.00 C ATOM 246 O GLY A 16 37.201 35.363 24.488 1.00 0.00 O ATOM 0 H GLY A 16 34.742 35.419 27.966 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.430 36.798 26.333 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.106 36.498 26.750 1.00 0.00 H new ATOM 250 N LEU A 17 35.496 34.067 25.153 1.00 0.00 N ATOM 251 CA LEU A 17 35.550 33.104 24.040 1.00 0.00 C ATOM 252 C LEU A 17 34.196 32.966 23.321 1.00 0.00 C ATOM 253 O LEU A 17 33.140 33.299 23.867 1.00 0.00 O ATOM 254 CB LEU A 17 36.024 31.727 24.559 1.00 0.00 C ATOM 255 CG LEU A 17 37.439 31.701 25.162 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.789 30.334 25.748 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.536 32.059 24.157 1.00 0.00 C ATOM 0 H LEU A 17 34.763 33.849 25.828 1.00 0.00 H new ATOM 0 HA LEU A 17 36.263 33.486 23.310 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.319 31.380 25.314 1.00 0.00 H new ATOM 0 HB3 LEU A 17 35.985 31.014 23.735 1.00 0.00 H new ATOM 0 HG LEU A 17 37.408 32.459 25.945 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.797 30.363 26.162 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.080 30.084 26.537 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.741 29.579 24.964 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.507 32.021 24.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.520 31.347 23.332 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.363 33.064 23.773 1.00 0.00 H new ATOM 269 N LEU A 18 34.222 32.447 22.091 1.00 0.00 N ATOM 270 CA LEU A 18 33.028 32.021 21.359 1.00 0.00 C ATOM 271 C LEU A 18 32.527 30.677 21.905 1.00 0.00 C ATOM 272 O LEU A 18 33.326 29.774 22.158 1.00 0.00 O ATOM 273 CB LEU A 18 33.343 31.883 19.859 1.00 0.00 C ATOM 274 CG LEU A 18 33.588 33.211 19.126 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.092 32.923 17.713 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.295 34.023 19.013 1.00 0.00 C ATOM 0 H LEU A 18 35.087 32.309 21.568 1.00 0.00 H new ATOM 0 HA LEU A 18 32.252 32.775 21.492 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.225 31.253 19.744 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.516 31.364 19.375 1.00 0.00 H new ATOM 0 HG LEU A 18 34.323 33.781 19.695 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.267 33.863 17.190 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.023 32.359 17.767 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.346 32.341 17.172 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.497 34.958 18.490 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.553 33.450 18.458 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.913 34.240 20.011 1.00 0.00 H new ATOM 288 N GLY A 19 31.207 30.540 22.056 1.00 0.00 N ATOM 289 CA GLY A 19 30.552 29.280 22.430 1.00 0.00 C ATOM 290 C GLY A 19 30.068 28.496 21.207 1.00 0.00 C ATOM 291 O GLY A 19 29.123 28.929 20.533 1.00 0.00 O ATOM 0 H GLY A 19 30.553 31.311 21.920 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.248 28.666 23.001 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.705 29.492 23.082 1.00 0.00 H new ATOM 295 N LYS A 20 30.720 27.362 20.920 1.00 0.00 N ATOM 296 CA LYS A 20 30.386 26.415 19.836 1.00 0.00 C ATOM 297 C LYS A 20 29.907 25.078 20.398 1.00 0.00 C ATOM 298 O LYS A 20 30.264 24.696 21.510 1.00 0.00 O ATOM 299 CB LYS A 20 31.603 26.172 18.910 1.00 0.00 C ATOM 300 CG LYS A 20 31.729 27.140 17.722 1.00 0.00 C ATOM 301 CD LYS A 20 32.051 28.564 18.169 1.00 0.00 C ATOM 302 CE LYS A 20 32.341 29.521 17.004 1.00 0.00 C ATOM 303 NZ LYS A 20 31.106 29.988 16.334 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.532 27.061 21.459 1.00 0.00 H new ATOM 0 HA LYS A 20 29.581 26.866 19.256 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.512 26.237 19.508 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.547 25.154 18.524 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.511 26.787 17.049 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.798 27.141 17.156 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.213 28.953 18.748 1.00 0.00 H new ATOM 0 HD3 LYS A 20 32.915 28.541 18.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.897 30.382 17.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.978 29.019 16.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.355 30.631 15.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.586 29.171 15.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.508 30.491 17.020 1.00 0.00 H new ATOM 317 N CYS A 21 29.148 24.338 19.600 1.00 0.00 N ATOM 318 CA CYS A 21 28.815 22.942 19.877 1.00 0.00 C ATOM 319 C CYS A 21 29.826 22.005 19.205 1.00 0.00 C ATOM 320 O CYS A 21 30.063 22.097 17.993 1.00 0.00 O ATOM 321 CB CYS A 21 27.388 22.613 19.432 1.00 0.00 C ATOM 322 SG CYS A 21 26.745 21.107 20.202 1.00 0.00 S ATOM 0 H CYS A 21 28.741 24.691 18.734 1.00 0.00 H new ATOM 0 HA CYS A 21 28.868 22.790 20.955 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.734 23.449 19.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.367 22.499 18.348 1.00 0.00 H new ATOM 327 N ILE A 22 30.404 21.086 19.981 1.00 0.00 N ATOM 328 CA ILE A 22 31.268 20.008 19.506 1.00 0.00 C ATOM 329 C ILE A 22 30.993 18.763 20.354 1.00 0.00 C ATOM 330 O ILE A 22 31.336 18.694 21.536 1.00 0.00 O ATOM 331 CB ILE A 22 32.763 20.390 19.556 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.074 21.738 18.859 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.590 19.248 18.944 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.554 22.135 18.842 1.00 0.00 C ATOM 0 H ILE A 22 30.278 21.073 20.993 1.00 0.00 H new ATOM 0 HA ILE A 22 31.041 19.810 18.458 1.00 0.00 H new ATOM 0 HB ILE A 22 33.036 20.533 20.602 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.715 21.689 17.831 1.00 0.00 H new ATOM 0 HG13 ILE A 22 32.508 22.526 19.357 1.00 0.00 H new ATOM 0 HG21 ILE A 22 34.648 19.508 18.975 1.00 0.00 H new ATOM 0 HG22 ILE A 22 33.425 18.333 19.513 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.285 19.092 17.909 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.668 23.092 18.333 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.919 22.223 19.865 1.00 0.00 H new ATOM 0 HD13 ILE A 22 35.129 21.373 18.316 1.00 0.00 H new ATOM 346 N GLY A 23 30.362 17.783 19.726 1.00 0.00 N ATOM 347 CA GLY A 23 29.987 16.493 20.323 1.00 0.00 C ATOM 348 C GLY A 23 28.616 16.505 21.008 1.00 0.00 C ATOM 349 O GLY A 23 28.401 15.775 21.977 1.00 0.00 O ATOM 0 H GLY A 23 30.082 17.859 18.748 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.988 15.729 19.545 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.745 16.206 21.052 1.00 0.00 H new ATOM 353 N GLU A 24 27.699 17.352 20.531 1.00 0.00 N ATOM 354 CA GLU A 24 26.405 17.682 21.158 1.00 0.00 C ATOM 355 C GLU A 24 26.525 18.333 22.549 1.00 0.00 C ATOM 356 O GLU A 24 25.604 18.263 23.367 1.00 0.00 O ATOM 357 CB GLU A 24 25.414 16.507 21.115 1.00 0.00 C ATOM 358 CG GLU A 24 25.211 15.980 19.691 1.00 0.00 C ATOM 359 CD GLU A 24 23.911 15.191 19.538 1.00 0.00 C ATOM 360 OE1 GLU A 24 23.409 14.568 20.507 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.348 15.187 18.421 1.00 0.00 O1- ATOM 0 H GLU A 24 27.841 17.853 19.654 1.00 0.00 H new ATOM 0 HA GLU A 24 25.975 18.465 20.534 1.00 0.00 H new ATOM 0 HB2 GLU A 24 25.779 15.701 21.751 1.00 0.00 H new ATOM 0 HB3 GLU A 24 24.455 16.826 21.524 1.00 0.00 H new ATOM 0 HG2 GLU A 24 25.208 16.818 18.994 1.00 0.00 H new ATOM 0 HG3 GLU A 24 26.053 15.343 19.419 1.00 0.00 H new ATOM 368 N GLU A 25 27.663 18.969 22.828 1.00 0.00 N ATOM 369 CA GLU A 25 27.930 19.719 24.058 1.00 0.00 C ATOM 370 C GLU A 25 28.897 20.898 23.805 1.00 0.00 C ATOM 371 O GLU A 25 29.509 21.009 22.739 1.00 0.00 O ATOM 372 CB GLU A 25 28.375 18.755 25.169 1.00 0.00 C ATOM 373 CG GLU A 25 29.764 18.132 24.997 1.00 0.00 C ATOM 374 CD GLU A 25 30.031 17.060 26.070 1.00 0.00 C ATOM 375 OE1 GLU A 25 31.102 17.088 26.726 1.00 0.00 O ATOM 376 OE2 GLU A 25 29.184 16.155 26.290 1.00 0.00 O1- ATOM 0 H GLU A 25 28.452 18.977 22.182 1.00 0.00 H new ATOM 0 HA GLU A 25 27.012 20.190 24.409 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.353 19.290 26.118 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.643 17.950 25.240 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.845 17.686 24.006 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.525 18.910 25.060 1.00 0.00 H new ATOM 383 N CYS A 26 28.989 21.828 24.755 1.00 0.00 N ATOM 384 CA CYS A 26 29.665 23.119 24.596 1.00 0.00 C ATOM 385 C CYS A 26 31.204 23.070 24.605 1.00 0.00 C ATOM 386 O CYS A 26 31.813 22.403 25.449 1.00 0.00 O ATOM 387 CB CYS A 26 29.181 24.036 25.722 1.00 0.00 C ATOM 388 SG CYS A 26 29.854 25.721 25.724 1.00 0.00 S ATOM 0 H CYS A 26 28.585 21.702 25.683 1.00 0.00 H new ATOM 0 HA CYS A 26 29.405 23.485 23.603 1.00 0.00 H new ATOM 0 HB2 CYS A 26 28.094 24.101 25.669 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.426 23.568 26.675 1.00 0.00 H new ATOM 393 N LYS A 27 31.815 23.872 23.718 1.00 0.00 N ATOM 394 CA LYS A 27 33.240 24.219 23.651 1.00 0.00 C ATOM 395 C LYS A 27 33.450 25.735 23.543 1.00 0.00 C ATOM 396 O LYS A 27 32.803 26.408 22.741 1.00 0.00 O ATOM 397 CB LYS A 27 33.910 23.493 22.471 1.00 0.00 C ATOM 398 CG LYS A 27 35.270 22.870 22.830 1.00 0.00 C ATOM 399 CD LYS A 27 35.125 21.505 23.520 1.00 0.00 C ATOM 400 CE LYS A 27 34.873 21.597 25.029 1.00 0.00 C ATOM 401 NZ LYS A 27 34.692 20.261 25.633 1.00 0.00 N1+ ATOM 0 H LYS A 27 31.285 24.327 22.975 1.00 0.00 H new ATOM 0 HA LYS A 27 33.707 23.891 24.579 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.244 22.709 22.110 1.00 0.00 H new ATOM 0 HB3 LYS A 27 34.047 24.198 21.651 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.864 22.755 21.924 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.816 23.549 23.485 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.303 20.960 23.057 1.00 0.00 H new ATOM 0 HD3 LYS A 27 36.030 20.923 23.347 1.00 0.00 H new ATOM 0 HE2 LYS A 27 35.711 22.103 25.508 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.987 22.204 25.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.524 20.362 26.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.877 19.788 25.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.548 19.691 25.478 1.00 0.00 H new ATOM 415 N CYS A 28 34.402 26.246 24.317 1.00 0.00 N ATOM 416 CA CYS A 28 34.886 27.625 24.287 1.00 0.00 C ATOM 417 C CYS A 28 36.160 27.714 23.437 1.00 0.00 C ATOM 418 O CYS A 28 37.109 26.952 23.649 1.00 0.00 O ATOM 419 CB CYS A 28 35.093 28.119 25.719 1.00 0.00 C ATOM 420 SG CYS A 28 33.677 27.912 26.841 1.00 0.00 S ATOM 0 H CYS A 28 34.882 25.682 25.018 1.00 0.00 H new ATOM 0 HA CYS A 28 34.149 28.278 23.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.949 27.594 26.144 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.353 29.177 25.684 1.00 0.00 H new ATOM 425 N VAL A 29 36.186 28.636 22.472 1.00 0.00 N ATOM 426 CA VAL A 29 37.233 28.751 21.437 1.00 0.00 C ATOM 427 C VAL A 29 37.476 30.220 21.031 1.00 0.00 C ATOM 428 O VAL A 29 36.570 31.046 21.179 1.00 0.00 O ATOM 429 CB VAL A 29 36.891 27.902 20.189 1.00 0.00 C ATOM 430 CG1 VAL A 29 37.041 26.397 20.438 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.474 28.150 19.666 1.00 0.00 C ATOM 0 H VAL A 29 35.461 29.347 22.381 1.00 0.00 H new ATOM 0 HA VAL A 29 38.153 28.364 21.876 1.00 0.00 H new ATOM 0 HB VAL A 29 37.615 28.226 19.441 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.788 25.851 19.529 1.00 0.00 H new ATOM 0 HG12 VAL A 29 38.070 26.176 20.720 1.00 0.00 H new ATOM 0 HG13 VAL A 29 36.371 26.093 21.242 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.295 27.526 18.791 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.751 27.902 20.443 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.366 29.199 19.392 1.00 0.00 H new ATOM 441 N PRO A 30 38.686 30.581 20.561 1.00 0.00 N ATOM 442 CA PRO A 30 39.033 31.956 20.193 1.00 0.00 C ATOM 443 C PRO A 30 38.375 32.416 18.877 1.00 0.00 C ATOM 444 O PRO A 30 37.838 31.615 18.105 1.00 0.00 O ATOM 445 CB PRO A 30 40.565 31.985 20.136 1.00 0.00 C ATOM 446 CG PRO A 30 40.936 30.557 19.751 1.00 0.00 C ATOM 447 CD PRO A 30 39.846 29.714 20.406 1.00 0.00 C ATOM 0 HA PRO A 30 38.649 32.667 20.925 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.925 32.705 19.401 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.997 32.266 21.096 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.950 30.424 18.669 1.00 0.00 H new ATOM 0 HG3 PRO A 30 41.926 30.287 20.118 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.603 28.848 19.790 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.178 29.334 21.372 1.00 0.00 H new