USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -45:sc= 1.25 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 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.077 22.921 15.505 1.00 0.00 N ATOM 34 CA CYS A 3 29.853 22.934 16.311 1.00 0.00 C ATOM 35 C CYS A 3 28.818 23.951 15.782 1.00 0.00 C ATOM 36 O CYS A 3 29.106 25.147 15.624 1.00 0.00 O ATOM 37 CB CYS A 3 30.181 23.092 17.805 1.00 0.00 C ATOM 38 SG CYS A 3 30.688 24.734 18.388 1.00 0.00 S ATOM 0 HA CYS A 3 29.365 21.964 16.209 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.302 22.790 18.375 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.977 22.389 18.050 1.00 0.00 H new ATOM 43 N ASN A 4 27.591 23.485 15.522 1.00 0.00 N ATOM 44 CA ASN A 4 26.425 24.307 15.197 1.00 0.00 C ATOM 45 C ASN A 4 25.732 24.747 16.496 1.00 0.00 C ATOM 46 O ASN A 4 24.601 24.350 16.784 1.00 0.00 O ATOM 47 CB ASN A 4 25.486 23.565 14.228 1.00 0.00 C ATOM 48 CG ASN A 4 26.038 23.487 12.817 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.077 24.482 12.104 1.00 0.00 O ATOM 50 ND2 ASN A 4 26.446 22.328 12.361 1.00 0.00 N ATOM 0 H ASN A 4 27.377 22.488 15.533 1.00 0.00 H new ATOM 0 HA ASN A 4 26.740 25.210 14.674 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.311 22.556 14.601 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.520 24.070 14.208 1.00 0.00 H new ATOM 0 HD21 ASN A 4 26.799 22.251 11.407 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.411 21.503 12.960 1.00 0.00 H new ATOM 57 N LEU A 5 26.422 25.565 17.303 1.00 0.00 N ATOM 58 CA LEU A 5 25.940 26.044 18.602 1.00 0.00 C ATOM 59 C LEU A 5 24.549 26.713 18.528 1.00 0.00 C ATOM 60 O LEU A 5 23.728 26.512 19.419 1.00 0.00 O ATOM 61 CB LEU A 5 27.018 26.962 19.206 1.00 0.00 C ATOM 62 CG LEU A 5 26.684 27.560 20.590 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.372 26.504 21.652 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.883 28.373 21.072 1.00 0.00 C ATOM 0 H LEU A 5 27.349 25.918 17.065 1.00 0.00 H new ATOM 0 HA LEU A 5 25.783 25.190 19.261 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.947 26.397 19.288 1.00 0.00 H new ATOM 0 HB3 LEU A 5 27.204 27.781 18.511 1.00 0.00 H new ATOM 0 HG LEU A 5 25.790 28.171 20.463 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.147 26.995 22.599 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.512 25.913 21.336 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.235 25.850 21.779 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.662 28.802 22.049 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.755 27.724 21.149 1.00 0.00 H new ATOM 0 HD23 LEU A 5 28.089 29.174 20.362 1.00 0.00 H new ATOM 76 N ARG A 6 24.237 27.420 17.434 1.00 0.00 N ATOM 77 CA ARG A 6 22.928 28.059 17.199 1.00 0.00 C ATOM 78 C ARG A 6 21.779 27.049 17.026 1.00 0.00 C ATOM 79 O ARG A 6 20.674 27.305 17.508 1.00 0.00 O ATOM 80 CB ARG A 6 23.083 28.992 15.986 1.00 0.00 C ATOM 81 CG ARG A 6 21.859 29.883 15.728 1.00 0.00 C ATOM 82 CD ARG A 6 22.079 30.817 14.528 1.00 0.00 C ATOM 83 NE ARG A 6 22.212 30.063 13.266 1.00 0.00 N ATOM 84 CZ ARG A 6 22.651 30.537 12.116 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.915 31.796 11.924 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.850 29.761 11.095 1.00 0.00 N ATOM 0 H ARG A 6 24.897 27.569 16.671 1.00 0.00 H new ATOM 0 HA ARG A 6 22.641 28.632 18.080 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.957 29.626 16.137 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.276 28.389 15.098 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.985 29.257 15.547 1.00 0.00 H new ATOM 0 HG3 ARG A 6 21.647 30.477 16.617 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.243 31.512 14.450 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.976 31.414 14.691 1.00 0.00 H new ATOM 0 HE ARG A 6 21.938 29.081 13.285 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.784 32.466 12.682 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.253 32.113 11.015 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.666 28.761 11.171 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.190 30.152 10.216 1.00 0.00 H new ATOM 100 N ARG A 7 22.051 25.882 16.421 1.00 0.00 N ATOM 101 CA ARG A 7 21.119 24.734 16.361 1.00 0.00 C ATOM 102 C ARG A 7 21.067 23.959 17.680 1.00 0.00 C ATOM 103 O ARG A 7 19.999 23.534 18.109 1.00 0.00 O ATOM 104 CB ARG A 7 21.486 23.805 15.191 1.00 0.00 C ATOM 105 CG ARG A 7 20.355 22.784 14.970 1.00 0.00 C ATOM 106 CD ARG A 7 20.468 22.014 13.656 1.00 0.00 C ATOM 107 NE ARG A 7 21.639 21.122 13.607 1.00 0.00 N ATOM 108 CZ ARG A 7 21.835 20.180 12.703 1.00 0.00 C ATOM 109 NH1 ARG A 7 20.984 19.950 11.744 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.905 19.444 12.747 1.00 0.00 N ATOM 0 H ARG A 7 22.938 25.702 15.951 1.00 0.00 H new ATOM 0 HA ARG A 7 20.120 25.135 16.191 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.644 24.390 14.285 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.421 23.287 15.404 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.352 22.074 15.797 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.398 23.305 14.994 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.563 21.424 13.509 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.524 22.723 12.830 1.00 0.00 H new ATOM 0 HE ARG A 7 22.353 21.241 14.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 20.132 20.507 11.674 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.169 19.213 11.063 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.597 19.593 13.482 1.00 0.00 H new ATOM 0 HH22 ARG A 7 23.053 18.717 12.047 1.00 0.00 H new ATOM 124 N CYS A 8 22.210 23.821 18.346 1.00 0.00 N ATOM 125 CA CYS A 8 22.312 23.150 19.643 1.00 0.00 C ATOM 126 C CYS A 8 21.456 23.871 20.687 1.00 0.00 C ATOM 127 O CYS A 8 20.683 23.233 21.391 1.00 0.00 O ATOM 128 CB CYS A 8 23.778 23.106 20.073 1.00 0.00 C ATOM 129 SG CYS A 8 24.081 22.334 21.682 1.00 0.00 S ATOM 0 H CYS A 8 23.102 24.175 17.999 1.00 0.00 H new ATOM 0 HA CYS A 8 21.938 22.130 19.555 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.347 22.567 19.315 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.165 24.125 20.097 1.00 0.00 H new ATOM 134 N GLU A 9 21.498 25.208 20.713 1.00 0.00 N ATOM 135 CA GLU A 9 20.623 26.042 21.525 1.00 0.00 C ATOM 136 C GLU A 9 19.141 25.700 21.386 1.00 0.00 C ATOM 137 O GLU A 9 18.500 25.420 22.397 1.00 0.00 O ATOM 138 CB GLU A 9 20.875 27.510 21.142 1.00 0.00 C ATOM 139 CG GLU A 9 21.785 28.170 22.172 1.00 0.00 C ATOM 140 CD GLU A 9 20.985 28.444 23.448 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.021 29.245 23.395 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.264 27.804 24.490 1.00 0.00 O1- ATOM 0 H GLU A 9 22.160 25.747 20.154 1.00 0.00 H new ATOM 0 HA GLU A 9 20.863 25.858 22.572 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.332 27.563 20.154 1.00 0.00 H new ATOM 0 HB3 GLU A 9 19.928 28.047 21.084 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.634 27.523 22.393 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.189 29.101 21.775 1.00 0.00 H new ATOM 149 N LEU A 10 18.592 25.669 20.164 1.00 0.00 N ATOM 150 CA LEU A 10 17.162 25.380 19.970 1.00 0.00 C ATOM 151 C LEU A 10 16.811 23.895 20.203 1.00 0.00 C ATOM 152 O LEU A 10 15.700 23.589 20.649 1.00 0.00 O ATOM 153 CB LEU A 10 16.654 25.983 18.642 1.00 0.00 C ATOM 154 CG LEU A 10 17.308 25.499 17.335 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.708 24.194 16.814 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.151 26.555 16.241 1.00 0.00 C ATOM 0 H LEU A 10 19.110 25.839 19.302 1.00 0.00 H new ATOM 0 HA LEU A 10 16.599 25.889 20.752 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.584 25.787 18.573 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.777 27.065 18.697 1.00 0.00 H new ATOM 0 HG LEU A 10 18.358 25.327 17.572 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.211 23.905 15.891 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.840 23.410 17.560 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.645 24.335 16.619 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.618 26.200 15.322 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.092 26.739 16.062 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.631 27.481 16.557 1.00 0.00 H new ATOM 168 N SER A 11 17.775 22.984 20.014 1.00 0.00 N ATOM 169 CA SER A 11 17.658 21.574 20.400 1.00 0.00 C ATOM 170 C SER A 11 17.582 21.420 21.931 1.00 0.00 C ATOM 171 O SER A 11 16.658 20.786 22.440 1.00 0.00 O ATOM 172 CB SER A 11 18.824 20.773 19.800 1.00 0.00 C ATOM 173 OG SER A 11 18.685 19.380 20.033 1.00 0.00 O ATOM 0 H SER A 11 18.671 23.211 19.582 1.00 0.00 H new ATOM 0 HA SER A 11 16.727 21.173 19.999 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.877 20.958 18.727 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.763 21.121 20.230 1.00 0.00 H new ATOM 0 HG SER A 11 19.444 18.904 19.635 1.00 0.00 H new ATOM 179 N CYS A 12 18.459 22.085 22.689 1.00 0.00 N ATOM 180 CA CYS A 12 18.427 22.101 24.155 1.00 0.00 C ATOM 181 C CYS A 12 17.201 22.850 24.711 1.00 0.00 C ATOM 182 O CYS A 12 16.631 22.432 25.721 1.00 0.00 O ATOM 183 CB CYS A 12 19.726 22.714 24.698 1.00 0.00 C ATOM 184 SG CYS A 12 21.252 21.873 24.202 1.00 0.00 S ATOM 0 H CYS A 12 19.222 22.635 22.296 1.00 0.00 H new ATOM 0 HA CYS A 12 18.342 21.068 24.492 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.781 23.752 24.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.675 22.725 25.787 1.00 0.00 H new ATOM 189 N ARG A 13 16.725 23.895 24.020 1.00 0.00 N ATOM 190 CA ARG A 13 15.465 24.591 24.336 1.00 0.00 C ATOM 191 C ARG A 13 14.243 23.671 24.228 1.00 0.00 C ATOM 192 O ARG A 13 13.302 23.836 25.004 1.00 0.00 O ATOM 193 CB ARG A 13 15.339 25.837 23.434 1.00 0.00 C ATOM 194 CG ARG A 13 14.525 27.017 24.001 1.00 0.00 C ATOM 195 CD ARG A 13 14.950 27.557 25.383 1.00 0.00 C ATOM 196 NE ARG A 13 16.373 27.338 25.725 1.00 0.00 N ATOM 197 CZ ARG A 13 17.464 27.797 25.144 1.00 0.00 C ATOM 198 NH1 ARG A 13 17.459 28.754 24.269 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 18.612 27.274 25.445 1.00 0.00 N ATOM 0 H ARG A 13 17.210 24.288 23.213 1.00 0.00 H new ATOM 0 HA ARG A 13 15.493 24.909 25.378 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.343 26.194 23.204 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.885 25.531 22.491 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.574 27.838 23.286 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.481 26.710 24.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.743 28.627 25.419 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.331 27.087 26.147 1.00 0.00 H new ATOM 0 HE ARG A 13 16.535 26.740 26.535 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.579 29.192 23.998 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.335 29.068 23.852 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.664 26.516 26.125 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.463 27.621 25.002 1.00 0.00 H new ATOM 213 N SER A 14 14.300 22.633 23.382 1.00 0.00 N ATOM 214 CA SER A 14 13.260 21.590 23.343 1.00 0.00 C ATOM 215 C SER A 14 13.202 20.726 24.617 1.00 0.00 C ATOM 216 O SER A 14 12.145 20.187 24.948 1.00 0.00 O ATOM 217 CB SER A 14 13.386 20.702 22.097 1.00 0.00 C ATOM 218 OG SER A 14 14.305 19.643 22.296 1.00 0.00 O ATOM 0 H SER A 14 15.057 22.491 22.713 1.00 0.00 H new ATOM 0 HA SER A 14 12.316 22.133 23.290 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.409 20.292 21.843 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.708 21.308 21.250 1.00 0.00 H new ATOM 0 HG SER A 14 15.114 19.989 22.728 1.00 0.00 H new ATOM 224 N LEU A 15 14.318 20.604 25.347 1.00 0.00 N ATOM 225 CA LEU A 15 14.393 19.988 26.680 1.00 0.00 C ATOM 226 C LEU A 15 14.128 21.005 27.807 1.00 0.00 C ATOM 227 O LEU A 15 13.744 20.629 28.915 1.00 0.00 O ATOM 228 CB LEU A 15 15.789 19.361 26.874 1.00 0.00 C ATOM 229 CG LEU A 15 16.259 18.396 25.773 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.689 17.950 26.068 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.373 17.156 25.681 1.00 0.00 C ATOM 0 H LEU A 15 15.222 20.941 25.017 1.00 0.00 H new ATOM 0 HA LEU A 15 13.618 19.224 26.736 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.518 20.167 26.957 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.795 18.826 27.824 1.00 0.00 H new ATOM 0 HG LEU A 15 16.202 18.929 24.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.025 17.266 25.289 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.344 18.821 26.093 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.721 17.445 27.033 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.742 16.503 24.890 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.394 16.623 26.631 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.350 17.456 25.455 1.00 0.00 H new ATOM 243 N GLY A 16 14.333 22.298 27.526 1.00 0.00 N ATOM 244 CA GLY A 16 14.212 23.410 28.467 1.00 0.00 C ATOM 245 C GLY A 16 15.531 23.834 29.131 1.00 0.00 C ATOM 246 O GLY A 16 15.490 24.405 30.221 1.00 0.00 O ATOM 0 H GLY A 16 14.600 22.608 26.592 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.793 24.268 27.942 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.501 23.134 29.246 1.00 0.00 H new ATOM 250 N LEU A 17 16.695 23.522 28.536 1.00 0.00 N ATOM 251 CA LEU A 17 18.027 23.873 29.057 1.00 0.00 C ATOM 252 C LEU A 17 18.868 24.677 28.042 1.00 0.00 C ATOM 253 O LEU A 17 18.516 24.819 26.869 1.00 0.00 O ATOM 254 CB LEU A 17 18.792 22.646 29.624 1.00 0.00 C ATOM 255 CG LEU A 17 18.233 21.225 29.424 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.322 20.204 29.752 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.044 20.861 30.320 1.00 0.00 C ATOM 0 H LEU A 17 16.736 23.006 27.657 1.00 0.00 H new ATOM 0 HA LEU A 17 17.853 24.538 29.903 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.794 22.663 29.194 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.903 22.802 30.697 1.00 0.00 H new ATOM 0 HG LEU A 17 17.898 21.206 28.387 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.930 19.197 29.612 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.175 20.357 29.091 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.638 20.329 30.788 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.724 19.842 30.103 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.341 20.933 31.366 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.220 21.549 30.128 1.00 0.00 H new ATOM 269 N LEU A 18 19.999 25.211 28.502 1.00 0.00 N ATOM 270 CA LEU A 18 21.039 25.871 27.696 1.00 0.00 C ATOM 271 C LEU A 18 21.909 24.874 26.926 1.00 0.00 C ATOM 272 O LEU A 18 22.144 23.758 27.386 1.00 0.00 O ATOM 273 CB LEU A 18 21.928 26.740 28.609 1.00 0.00 C ATOM 274 CG LEU A 18 21.230 28.028 29.077 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.953 28.607 30.293 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.204 29.086 27.977 1.00 0.00 C ATOM 0 H LEU A 18 20.231 25.197 29.495 1.00 0.00 H new ATOM 0 HA LEU A 18 20.531 26.492 26.958 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.224 26.156 29.481 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.842 27.002 28.075 1.00 0.00 H new ATOM 0 HG LEU A 18 20.205 27.764 29.336 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.450 29.519 30.615 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.940 27.879 31.104 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.985 28.837 30.027 1.00 0.00 H new ATOM 0 HD21 LEU A 18 20.703 29.981 28.345 1.00 0.00 H new ATOM 0 HD22 LEU A 18 22.225 29.335 27.687 1.00 0.00 H new ATOM 0 HD23 LEU A 18 20.665 28.699 27.112 1.00 0.00 H new ATOM 288 N GLY A 19 22.423 25.310 25.776 1.00 0.00 N ATOM 289 CA GLY A 19 23.458 24.597 25.006 1.00 0.00 C ATOM 290 C GLY A 19 24.863 25.180 25.211 1.00 0.00 C ATOM 291 O GLY A 19 25.004 26.401 25.298 1.00 0.00 O ATOM 0 H GLY A 19 22.130 26.184 25.340 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.460 23.546 25.296 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.206 24.634 23.946 1.00 0.00 H new ATOM 295 N LYS A 20 25.898 24.332 25.270 1.00 0.00 N ATOM 296 CA LYS A 20 27.322 24.700 25.380 1.00 0.00 C ATOM 297 C LYS A 20 28.211 23.850 24.456 1.00 0.00 C ATOM 298 O LYS A 20 28.228 22.617 24.549 1.00 0.00 O ATOM 299 CB LYS A 20 27.782 24.578 26.849 1.00 0.00 C ATOM 300 CG LYS A 20 27.300 25.703 27.784 1.00 0.00 C ATOM 301 CD LYS A 20 27.869 27.063 27.354 1.00 0.00 C ATOM 302 CE LYS A 20 27.607 28.166 28.384 1.00 0.00 C ATOM 303 NZ LYS A 20 28.360 29.401 28.047 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.762 23.321 25.241 1.00 0.00 H new ATOM 0 HA LYS A 20 27.427 25.735 25.056 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.432 23.624 27.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.871 24.552 26.871 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.211 25.743 27.778 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.605 25.485 28.807 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.943 26.969 27.194 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.429 27.351 26.399 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.540 28.386 28.423 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.897 27.818 29.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.165 30.132 28.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.379 29.194 28.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.064 29.743 27.111 1.00 0.00 H new ATOM 317 N CYS A 21 28.959 24.509 23.565 1.00 0.00 N ATOM 318 CA CYS A 21 29.864 23.875 22.601 1.00 0.00 C ATOM 319 C CYS A 21 31.187 23.425 23.253 1.00 0.00 C ATOM 320 O CYS A 21 31.877 24.227 23.890 1.00 0.00 O ATOM 321 CB CYS A 21 30.096 24.840 21.427 1.00 0.00 C ATOM 322 SG CYS A 21 31.403 24.361 20.261 1.00 0.00 S ATOM 0 H CYS A 21 28.951 25.526 23.493 1.00 0.00 H new ATOM 0 HA CYS A 21 29.399 22.963 22.225 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.162 24.943 20.875 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.337 25.823 21.831 1.00 0.00 H new ATOM 327 N ILE A 22 31.561 22.153 23.056 1.00 0.00 N ATOM 328 CA ILE A 22 32.865 21.600 23.473 1.00 0.00 C ATOM 329 C ILE A 22 33.962 22.038 22.491 1.00 0.00 C ATOM 330 O ILE A 22 35.060 22.406 22.914 1.00 0.00 O ATOM 331 CB ILE A 22 32.787 20.059 23.614 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.772 19.663 24.711 1.00 0.00 C ATOM 333 CG2 ILE A 22 34.169 19.454 23.928 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.591 18.150 24.896 1.00 0.00 C ATOM 0 H ILE A 22 30.961 21.467 22.597 1.00 0.00 H new ATOM 0 HA ILE A 22 33.124 21.996 24.455 1.00 0.00 H new ATOM 0 HB ILE A 22 32.449 19.657 22.659 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.093 20.096 25.658 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.805 20.105 24.470 1.00 0.00 H new ATOM 0 HG21 ILE A 22 34.080 18.372 24.021 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.863 19.693 23.122 1.00 0.00 H new ATOM 0 HG23 ILE A 22 34.544 19.869 24.864 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.862 17.965 25.685 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.237 17.709 23.964 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.545 17.700 25.171 1.00 0.00 H new ATOM 346 N GLY A 23 33.649 22.046 21.191 1.00 0.00 N ATOM 347 CA GLY A 23 34.468 22.609 20.110 1.00 0.00 C ATOM 348 C GLY A 23 33.959 22.197 18.729 1.00 0.00 C ATOM 349 O GLY A 23 33.670 23.032 17.873 1.00 0.00 O ATOM 0 H GLY A 23 32.778 21.642 20.847 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.470 23.696 20.186 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.500 22.280 20.229 1.00 0.00 H new ATOM 353 N GLU A 24 33.789 20.894 18.518 1.00 0.00 N ATOM 354 CA GLU A 24 33.306 20.316 17.254 1.00 0.00 C ATOM 355 C GLU A 24 31.841 19.864 17.334 1.00 0.00 C ATOM 356 O GLU A 24 31.165 19.786 16.310 1.00 0.00 O ATOM 357 CB GLU A 24 34.218 19.155 16.818 1.00 0.00 C ATOM 358 CG GLU A 24 35.731 19.419 16.936 1.00 0.00 C ATOM 359 CD GLU A 24 36.177 20.790 16.417 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.913 21.517 17.128 1.00 0.00 O ATOM 361 OE2 GLU A 24 35.818 21.173 15.279 1.00 0.00 O1- ATOM 0 H GLU A 24 33.985 20.192 19.231 1.00 0.00 H new ATOM 0 HA GLU A 24 33.346 21.103 16.501 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.972 18.278 17.417 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.990 18.907 15.781 1.00 0.00 H new ATOM 0 HG2 GLU A 24 36.023 19.328 17.982 1.00 0.00 H new ATOM 0 HG3 GLU A 24 36.266 18.644 16.387 1.00 0.00 H new ATOM 368 N ALA A 25 31.337 19.623 18.544 1.00 0.00 N ATOM 369 CA ALA A 25 29.941 19.345 18.866 1.00 0.00 C ATOM 370 C ALA A 25 29.522 20.080 20.162 1.00 0.00 C ATOM 371 O ALA A 25 30.302 20.836 20.755 1.00 0.00 O ATOM 372 CB ALA A 25 29.763 17.823 18.949 1.00 0.00 C ATOM 0 H ALA A 25 31.930 19.617 19.374 1.00 0.00 H new ATOM 0 HA ALA A 25 29.279 19.724 18.087 1.00 0.00 H new ATOM 0 HB1 ALA A 25 28.725 17.591 19.189 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.023 17.373 17.991 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.414 17.422 19.726 1.00 0.00 H new ATOM 378 N CYS A 26 28.269 19.908 20.582 1.00 0.00 N ATOM 379 CA CYS A 26 27.652 20.674 21.665 1.00 0.00 C ATOM 380 C CYS A 26 26.715 19.819 22.538 1.00 0.00 C ATOM 381 O CYS A 26 26.027 18.923 22.037 1.00 0.00 O ATOM 382 CB CYS A 26 26.967 21.880 21.010 1.00 0.00 C ATOM 383 SG CYS A 26 25.972 22.946 22.079 1.00 0.00 S ATOM 0 H CYS A 26 27.641 19.218 20.170 1.00 0.00 H new ATOM 0 HA CYS A 26 28.402 21.020 22.376 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.737 22.494 20.543 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.326 21.511 20.210 1.00 0.00 H new ATOM 388 N LYS A 27 26.716 20.090 23.850 1.00 0.00 N ATOM 389 CA LYS A 27 25.935 19.390 24.888 1.00 0.00 C ATOM 390 C LYS A 27 24.933 20.346 25.544 1.00 0.00 C ATOM 391 O LYS A 27 25.132 21.563 25.526 1.00 0.00 O ATOM 392 CB LYS A 27 26.877 18.818 25.965 1.00 0.00 C ATOM 393 CG LYS A 27 27.907 17.773 25.499 1.00 0.00 C ATOM 394 CD LYS A 27 27.323 16.380 25.224 1.00 0.00 C ATOM 395 CE LYS A 27 28.470 15.400 24.925 1.00 0.00 C ATOM 396 NZ LYS A 27 28.008 13.992 24.902 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.288 20.839 24.239 1.00 0.00 H new ATOM 0 HA LYS A 27 25.389 18.575 24.413 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.417 19.648 26.420 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.266 18.368 26.747 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.389 18.136 24.591 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.684 17.684 26.258 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.750 16.036 26.085 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.635 16.421 24.380 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.918 15.650 23.963 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.249 15.513 25.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.813 13.366 24.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.603 13.744 25.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.283 13.876 24.165 1.00 0.00 H new ATOM 410 N CYS A 28 23.886 19.803 26.165 1.00 0.00 N ATOM 411 CA CYS A 28 22.913 20.583 26.940 1.00 0.00 C ATOM 412 C CYS A 28 23.228 20.568 28.447 1.00 0.00 C ATOM 413 O CYS A 28 23.697 19.552 28.970 1.00 0.00 O ATOM 414 CB CYS A 28 21.492 20.082 26.650 1.00 0.00 C ATOM 415 SG CYS A 28 21.050 19.972 24.896 1.00 0.00 S ATOM 0 H CYS A 28 23.685 18.803 26.146 1.00 0.00 H new ATOM 0 HA CYS A 28 22.984 21.624 26.626 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.374 19.096 27.100 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.783 20.745 27.145 1.00 0.00 H new ATOM 420 N VAL A 29 22.951 21.668 29.164 1.00 0.00 N ATOM 421 CA VAL A 29 23.297 21.850 30.593 1.00 0.00 C ATOM 422 C VAL A 29 22.169 22.518 31.414 1.00 0.00 C ATOM 423 O VAL A 29 21.567 23.487 30.947 1.00 0.00 O ATOM 424 CB VAL A 29 24.625 22.616 30.768 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.822 21.804 30.259 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.641 23.992 30.086 1.00 0.00 C ATOM 0 H VAL A 29 22.471 22.475 28.764 1.00 0.00 H new ATOM 0 HA VAL A 29 23.425 20.844 30.993 1.00 0.00 H new ATOM 0 HB VAL A 29 24.709 22.773 31.843 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.738 22.378 30.400 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.891 20.869 30.815 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.690 21.586 29.199 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.606 24.470 30.253 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.477 23.869 29.015 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.851 24.615 30.505 1.00 0.00 H new ATOM 436 N PRO A 30 21.876 22.064 32.650 1.00 0.00 N ATOM 437 CA PRO A 30 20.689 22.450 33.442 1.00 0.00 C ATOM 438 C PRO A 30 20.760 23.801 34.188 1.00 0.00 C ATOM 439 O PRO A 30 19.925 24.084 35.051 1.00 0.00 O ATOM 440 CB PRO A 30 20.514 21.299 34.431 1.00 0.00 C ATOM 441 CG PRO A 30 21.942 20.846 34.704 1.00 0.00 C ATOM 442 CD PRO A 30 22.605 21.004 33.340 1.00 0.00 C ATOM 0 HA PRO A 30 19.851 22.610 32.764 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.015 21.626 35.343 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.911 20.495 34.009 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.425 21.461 35.463 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.980 19.815 35.057 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.658 21.263 33.447 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.562 20.072 32.776 1.00 0.00 H new ATOM 450 N TYR A 31 21.775 24.613 33.882 1.00 0.00 N ATOM 451 CA TYR A 31 22.153 25.863 34.575 1.00 0.00 C ATOM 452 C TYR A 31 21.074 26.968 34.563 1.00 0.00 C ATOM 453 O TYR A 31 20.112 26.897 33.766 1.00 0.00 O ATOM 454 CB TYR A 31 23.473 26.393 33.975 1.00 0.00 C ATOM 455 CG TYR A 31 24.662 25.443 33.834 1.00 0.00 C ATOM 456 CD1 TYR A 31 24.775 24.251 34.583 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.699 25.796 32.943 1.00 0.00 C ATOM 458 CE1 TYR A 31 25.885 23.399 34.402 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.818 24.956 32.773 1.00 0.00 C ATOM 460 CZ TYR A 31 26.909 23.747 33.493 1.00 0.00 C ATOM 461 OH TYR A 31 27.967 22.914 33.305 1.00 0.00 O ATOM 462 OXT TYR A 31 21.200 27.938 35.352 1.00 0.00 O1- ATOM 0 H TYR A 31 22.396 24.410 33.099 1.00 0.00 H new ATOM 0 HA TYR A 31 22.274 25.604 35.627 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.248 26.787 32.984 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.797 27.235 34.587 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.008 23.990 35.298 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.634 26.719 32.386 1.00 0.00 H new ATOM 0 HE1 TYR A 31 25.952 22.477 34.961 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.606 25.239 32.091 1.00 0.00 H new ATOM 0 HH TYR A 31 28.578 23.305 32.646 1.00 0.00 H new