USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 219 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 -86:sc= 1.29 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 20.116 24.164 26.530 1.00 0.00 N ATOM 34 CA CYS A 3 21.236 24.845 25.873 1.00 0.00 C ATOM 35 C CYS A 3 22.076 25.703 26.854 1.00 0.00 C ATOM 36 O CYS A 3 21.622 26.035 27.954 1.00 0.00 O ATOM 37 CB CYS A 3 20.657 25.683 24.723 1.00 0.00 C ATOM 38 SG CYS A 3 19.637 27.072 25.285 1.00 0.00 S ATOM 0 HA CYS A 3 21.935 24.104 25.485 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.476 26.067 24.115 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.057 25.039 24.080 1.00 0.00 H new ATOM 43 N ASN A 4 23.286 26.100 26.447 1.00 0.00 N ATOM 44 CA ASN A 4 24.275 26.852 27.239 1.00 0.00 C ATOM 45 C ASN A 4 24.040 28.382 27.194 1.00 0.00 C ATOM 46 O ASN A 4 24.957 29.186 26.988 1.00 0.00 O ATOM 47 CB ASN A 4 25.691 26.427 26.805 1.00 0.00 C ATOM 48 CG ASN A 4 25.900 24.924 26.766 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.104 24.334 25.710 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.796 24.255 27.888 1.00 0.00 N ATOM 0 H ASN A 4 23.624 25.896 25.506 1.00 0.00 H new ATOM 0 HA ASN A 4 24.156 26.601 28.293 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.895 26.838 25.816 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.417 26.867 27.489 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.885 23.239 27.886 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.626 24.750 28.763 1.00 0.00 H new ATOM 57 N LEU A 5 22.775 28.782 27.337 1.00 0.00 N ATOM 58 CA LEU A 5 22.291 30.152 27.141 1.00 0.00 C ATOM 59 C LEU A 5 22.849 31.142 28.177 1.00 0.00 C ATOM 60 O LEU A 5 23.251 32.239 27.801 1.00 0.00 O ATOM 61 CB LEU A 5 20.752 30.086 27.084 1.00 0.00 C ATOM 62 CG LEU A 5 19.943 31.375 26.870 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.790 32.201 28.143 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.493 32.224 25.727 1.00 0.00 C ATOM 0 H LEU A 5 22.031 28.137 27.602 1.00 0.00 H new ATOM 0 HA LEU A 5 22.664 30.559 26.201 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.485 29.397 26.283 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.410 29.638 28.017 1.00 0.00 H new ATOM 0 HG LEU A 5 18.944 31.046 26.584 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.210 33.098 27.927 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.276 31.610 28.901 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.775 32.486 28.512 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.886 33.123 25.617 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.523 32.506 25.946 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.463 31.650 24.801 1.00 0.00 H new ATOM 76 N ARG A 6 22.970 30.758 29.453 1.00 0.00 N ATOM 77 CA ARG A 6 23.545 31.576 30.537 1.00 0.00 C ATOM 78 C ARG A 6 24.944 32.084 30.156 1.00 0.00 C ATOM 79 O ARG A 6 25.232 33.274 30.271 1.00 0.00 O ATOM 80 CB ARG A 6 23.519 30.710 31.819 1.00 0.00 C ATOM 81 CG ARG A 6 23.381 31.440 33.162 1.00 0.00 C ATOM 82 CD ARG A 6 24.701 31.968 33.722 1.00 0.00 C ATOM 83 NE ARG A 6 25.062 33.264 33.140 1.00 0.00 N ATOM 84 CZ ARG A 6 26.090 34.009 33.496 1.00 0.00 C ATOM 85 NH1 ARG A 6 26.981 33.597 34.354 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.239 35.199 32.994 1.00 0.00 N ATOM 0 H ARG A 6 22.662 29.840 29.774 1.00 0.00 H new ATOM 0 HA ARG A 6 22.963 32.480 30.715 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.692 30.005 31.732 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.437 30.123 31.848 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.690 32.274 33.041 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.936 30.761 33.889 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.623 32.065 34.805 1.00 0.00 H new ATOM 0 HD3 ARG A 6 25.494 31.247 33.523 1.00 0.00 H new ATOM 0 HE ARG A 6 24.465 33.621 32.394 1.00 0.00 H new ATOM 0 HH11 ARG A 6 26.895 32.671 34.773 1.00 0.00 H new ATOM 0 HH12 ARG A 6 27.764 34.201 34.606 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.560 35.558 32.323 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.035 35.773 33.271 1.00 0.00 H new ATOM 100 N ARG A 7 25.781 31.204 29.592 1.00 0.00 N ATOM 101 CA ARG A 7 27.094 31.509 29.025 1.00 0.00 C ATOM 102 C ARG A 7 27.012 32.336 27.738 1.00 0.00 C ATOM 103 O ARG A 7 27.815 33.245 27.554 1.00 0.00 O ATOM 104 CB ARG A 7 27.793 30.163 28.795 1.00 0.00 C ATOM 105 CG ARG A 7 29.282 30.338 28.506 1.00 0.00 C ATOM 106 CD ARG A 7 29.932 29.012 28.097 1.00 0.00 C ATOM 107 NE ARG A 7 29.426 28.538 26.797 1.00 0.00 N ATOM 108 CZ ARG A 7 29.547 27.328 26.287 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.249 26.388 26.843 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 28.940 27.023 25.181 1.00 0.00 N ATOM 0 H ARG A 7 25.547 30.214 29.517 1.00 0.00 H new ATOM 0 HA ARG A 7 27.661 32.134 29.714 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.665 29.532 29.675 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.319 29.646 27.961 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.416 31.071 27.711 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.782 30.732 29.391 1.00 0.00 H new ATOM 0 HD2 ARG A 7 31.013 29.138 28.043 1.00 0.00 H new ATOM 0 HD3 ARG A 7 29.736 28.259 28.861 1.00 0.00 H new ATOM 0 HE ARG A 7 28.927 29.222 26.228 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.741 26.569 27.718 1.00 0.00 H new ATOM 0 HH12 ARG A 7 30.308 25.469 26.405 1.00 0.00 H new ATOM 0 HH21 ARG A 7 28.368 27.720 24.704 1.00 0.00 H new ATOM 0 HH22 ARG A 7 29.035 26.086 24.789 1.00 0.00 H new ATOM 124 N CYS A 8 26.029 32.073 26.873 1.00 0.00 N ATOM 125 CA CYS A 8 25.806 32.859 25.651 1.00 0.00 C ATOM 126 C CYS A 8 25.479 34.334 25.951 1.00 0.00 C ATOM 127 O CYS A 8 26.029 35.232 25.318 1.00 0.00 O ATOM 128 CB CYS A 8 24.688 32.210 24.825 1.00 0.00 C ATOM 129 SG CYS A 8 24.283 33.038 23.265 1.00 0.00 S ATOM 0 H CYS A 8 25.364 31.310 26.998 1.00 0.00 H new ATOM 0 HA CYS A 8 26.733 32.859 25.078 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.974 31.181 24.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 23.787 32.167 25.437 1.00 0.00 H new ATOM 134 N GLU A 9 24.654 34.607 26.965 1.00 0.00 N ATOM 135 CA GLU A 9 24.309 35.987 27.360 1.00 0.00 C ATOM 136 C GLU A 9 25.538 36.781 27.844 1.00 0.00 C ATOM 137 O GLU A 9 25.670 37.974 27.547 1.00 0.00 O ATOM 138 CB GLU A 9 23.220 35.961 28.445 1.00 0.00 C ATOM 139 CG GLU A 9 21.881 35.453 27.890 1.00 0.00 C ATOM 140 CD GLU A 9 20.748 35.468 28.924 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.959 35.117 30.113 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.607 35.827 28.532 1.00 0.00 O1- ATOM 0 H GLU A 9 24.207 33.889 27.535 1.00 0.00 H new ATOM 0 HA GLU A 9 23.930 36.500 26.476 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.540 35.321 29.267 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.089 36.963 28.854 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.593 36.068 27.037 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.012 34.436 27.520 1.00 0.00 H new ATOM 149 N LEU A 10 26.466 36.088 28.511 1.00 0.00 N ATOM 150 CA LEU A 10 27.767 36.558 28.981 1.00 0.00 C ATOM 151 C LEU A 10 28.728 36.787 27.797 1.00 0.00 C ATOM 152 O LEU A 10 29.348 37.849 27.702 1.00 0.00 O ATOM 153 CB LEU A 10 28.234 35.516 30.032 1.00 0.00 C ATOM 154 CG LEU A 10 29.730 35.189 30.122 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.543 36.349 30.684 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.958 33.991 31.046 1.00 0.00 C ATOM 0 H LEU A 10 26.313 35.109 28.753 1.00 0.00 H new ATOM 0 HA LEU A 10 27.728 37.537 29.459 1.00 0.00 H new ATOM 0 HB2 LEU A 10 27.911 35.866 31.012 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.702 34.585 29.835 1.00 0.00 H new ATOM 0 HG LEU A 10 30.056 34.976 29.104 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.595 36.068 30.728 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.427 37.221 30.040 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.189 36.589 31.687 1.00 0.00 H new ATOM 0 HD21 LEU A 10 31.024 33.771 31.100 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.585 34.224 32.043 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.428 33.123 30.654 1.00 0.00 H new ATOM 168 N SER A 11 28.787 35.846 26.850 1.00 0.00 N ATOM 169 CA SER A 11 29.568 35.958 25.612 1.00 0.00 C ATOM 170 C SER A 11 29.145 37.181 24.789 1.00 0.00 C ATOM 171 O SER A 11 29.990 38.009 24.435 1.00 0.00 O ATOM 172 CB SER A 11 29.413 34.668 24.795 1.00 0.00 C ATOM 173 OG SER A 11 30.077 34.756 23.547 1.00 0.00 O ATOM 0 H SER A 11 28.281 34.963 26.924 1.00 0.00 H new ATOM 0 HA SER A 11 30.617 36.096 25.873 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.814 33.828 25.362 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.355 34.466 24.631 1.00 0.00 H new ATOM 0 HG SER A 11 29.959 33.917 23.054 1.00 0.00 H new ATOM 179 N CYS A 12 27.844 37.374 24.560 1.00 0.00 N ATOM 180 CA CYS A 12 27.345 38.508 23.774 1.00 0.00 C ATOM 181 C CYS A 12 27.501 39.843 24.529 1.00 0.00 C ATOM 182 O CYS A 12 27.822 40.864 23.915 1.00 0.00 O ATOM 183 CB CYS A 12 25.904 38.239 23.320 1.00 0.00 C ATOM 184 SG CYS A 12 25.675 36.680 22.431 1.00 0.00 S ATOM 0 H CYS A 12 27.112 36.756 24.910 1.00 0.00 H new ATOM 0 HA CYS A 12 27.957 38.609 22.877 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.254 38.242 24.195 1.00 0.00 H new ATOM 0 HB3 CYS A 12 25.579 39.059 22.679 1.00 0.00 H new ATOM 189 N ARG A 13 27.409 39.851 25.871 1.00 0.00 N ATOM 190 CA ARG A 13 27.753 41.021 26.698 1.00 0.00 C ATOM 191 C ARG A 13 29.219 41.455 26.554 1.00 0.00 C ATOM 192 O ARG A 13 29.486 42.650 26.701 1.00 0.00 O ATOM 193 CB ARG A 13 27.365 40.743 28.160 1.00 0.00 C ATOM 194 CG ARG A 13 27.720 41.904 29.100 1.00 0.00 C ATOM 195 CD ARG A 13 27.108 41.719 30.486 1.00 0.00 C ATOM 196 NE ARG A 13 25.678 42.068 30.522 1.00 0.00 N ATOM 197 CZ ARG A 13 24.971 42.320 31.607 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.444 42.132 32.802 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 23.757 42.770 31.521 1.00 0.00 N ATOM 0 H ARG A 13 27.094 39.046 26.413 1.00 0.00 H new ATOM 0 HA ARG A 13 27.177 41.872 26.335 1.00 0.00 H new ATOM 0 HB2 ARG A 13 26.294 40.550 28.217 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.870 39.839 28.500 1.00 0.00 H new ATOM 0 HG2 ARG A 13 28.804 41.982 29.189 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.368 42.841 28.669 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.234 40.683 30.800 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.648 42.337 31.203 1.00 0.00 H new ATOM 0 HE ARG A 13 25.190 42.120 29.628 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.393 41.778 32.925 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.867 42.338 33.617 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.337 42.933 30.606 1.00 0.00 H new ATOM 0 HH22 ARG A 13 23.222 42.960 32.369 1.00 0.00 H new ATOM 213 N SER A 14 30.151 40.571 26.172 1.00 0.00 N ATOM 214 CA SER A 14 31.547 40.985 25.896 1.00 0.00 C ATOM 215 C SER A 14 31.640 41.988 24.734 1.00 0.00 C ATOM 216 O SER A 14 32.513 42.861 24.734 1.00 0.00 O ATOM 217 CB SER A 14 32.476 39.782 25.650 1.00 0.00 C ATOM 218 OG SER A 14 32.331 39.196 24.365 1.00 0.00 O ATOM 0 H SER A 14 29.974 39.574 26.046 1.00 0.00 H new ATOM 0 HA SER A 14 31.891 41.490 26.798 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.510 40.102 25.778 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.281 39.024 26.408 1.00 0.00 H new ATOM 0 HG SER A 14 31.604 38.540 24.385 1.00 0.00 H new ATOM 224 N LEU A 15 30.694 41.912 23.787 1.00 0.00 N ATOM 225 CA LEU A 15 30.531 42.791 22.621 1.00 0.00 C ATOM 226 C LEU A 15 29.395 43.825 22.786 1.00 0.00 C ATOM 227 O LEU A 15 29.199 44.675 21.917 1.00 0.00 O ATOM 228 CB LEU A 15 30.320 41.905 21.378 1.00 0.00 C ATOM 229 CG LEU A 15 31.490 40.951 21.062 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.106 40.018 19.918 1.00 0.00 C ATOM 231 CD2 LEU A 15 32.757 41.707 20.653 1.00 0.00 C ATOM 0 H LEU A 15 29.976 41.188 23.817 1.00 0.00 H new ATOM 0 HA LEU A 15 31.435 43.390 22.510 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.415 41.314 21.519 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.150 42.548 20.515 1.00 0.00 H new ATOM 0 HG LEU A 15 31.695 40.389 21.973 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.937 39.347 19.701 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.232 39.432 20.204 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.873 40.607 19.031 1.00 0.00 H new ATOM 0 HD21 LEU A 15 33.553 40.994 20.440 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.554 42.301 19.762 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.066 42.365 21.465 1.00 0.00 H new ATOM 243 N GLY A 16 28.665 43.788 23.905 1.00 0.00 N ATOM 244 CA GLY A 16 27.635 44.766 24.262 1.00 0.00 C ATOM 245 C GLY A 16 26.228 44.493 23.714 1.00 0.00 C ATOM 246 O GLY A 16 25.497 45.455 23.463 1.00 0.00 O ATOM 0 H GLY A 16 28.778 43.056 24.606 1.00 0.00 H new ATOM 0 HA2 GLY A 16 27.575 44.821 25.349 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.956 45.747 23.911 1.00 0.00 H new ATOM 250 N LEU A 17 25.822 43.231 23.520 1.00 0.00 N ATOM 251 CA LEU A 17 24.467 42.862 23.064 1.00 0.00 C ATOM 252 C LEU A 17 23.914 41.578 23.729 1.00 0.00 C ATOM 253 O LEU A 17 24.608 40.903 24.493 1.00 0.00 O ATOM 254 CB LEU A 17 24.394 42.866 21.519 1.00 0.00 C ATOM 255 CG LEU A 17 25.081 41.714 20.766 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.581 41.669 19.319 1.00 0.00 C ATOM 257 CD2 LEU A 17 26.601 41.846 20.708 1.00 0.00 C ATOM 0 H LEU A 17 26.429 42.426 23.676 1.00 0.00 H new ATOM 0 HA LEU A 17 23.780 43.634 23.412 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.342 42.873 21.233 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.826 43.802 21.166 1.00 0.00 H new ATOM 0 HG LEU A 17 24.831 40.809 21.320 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.071 40.851 18.790 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.502 41.512 19.311 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.814 42.612 18.824 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.019 41.000 20.163 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.867 42.773 20.199 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.004 41.860 21.721 1.00 0.00 H new ATOM 269 N LEU A 18 22.632 41.282 23.488 1.00 0.00 N ATOM 270 CA LEU A 18 21.871 40.172 24.091 1.00 0.00 C ATOM 271 C LEU A 18 22.177 38.816 23.415 1.00 0.00 C ATOM 272 O LEU A 18 22.842 38.784 22.378 1.00 0.00 O ATOM 273 CB LEU A 18 20.371 40.522 24.015 1.00 0.00 C ATOM 274 CG LEU A 18 19.937 41.796 24.766 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.467 42.094 24.462 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.092 41.653 26.281 1.00 0.00 C ATOM 0 H LEU A 18 22.068 41.831 22.839 1.00 0.00 H new ATOM 0 HA LEU A 18 22.172 40.053 25.132 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.096 40.631 22.966 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.801 39.680 24.408 1.00 0.00 H new ATOM 0 HG LEU A 18 20.582 42.606 24.426 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.161 42.995 24.994 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.340 42.244 23.390 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.851 41.255 24.786 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.774 42.575 26.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.476 40.826 26.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 21.136 41.456 26.523 1.00 0.00 H new ATOM 288 N GLY A 19 21.698 37.696 23.978 1.00 0.00 N ATOM 289 CA GLY A 19 22.002 36.339 23.485 1.00 0.00 C ATOM 290 C GLY A 19 20.830 35.346 23.523 1.00 0.00 C ATOM 291 O GLY A 19 19.996 35.386 24.432 1.00 0.00 O ATOM 0 H GLY A 19 21.085 37.704 24.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.358 36.415 22.458 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.821 35.931 24.077 1.00 0.00 H new ATOM 295 N LYS A 20 20.797 34.432 22.541 1.00 0.00 N ATOM 296 CA LYS A 20 19.782 33.380 22.322 1.00 0.00 C ATOM 297 C LYS A 20 20.427 32.061 21.859 1.00 0.00 C ATOM 298 O LYS A 20 21.487 32.086 21.241 1.00 0.00 O ATOM 299 CB LYS A 20 18.779 33.837 21.243 1.00 0.00 C ATOM 300 CG LYS A 20 17.947 35.097 21.537 1.00 0.00 C ATOM 301 CD LYS A 20 16.873 34.909 22.616 1.00 0.00 C ATOM 302 CE LYS A 20 15.951 36.136 22.615 1.00 0.00 C ATOM 303 NZ LYS A 20 14.816 35.970 23.550 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.526 34.403 21.829 1.00 0.00 H new ATOM 0 HA LYS A 20 19.274 33.211 23.272 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.332 34.007 20.319 1.00 0.00 H new ATOM 0 HB3 LYS A 20 18.089 33.014 21.055 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.619 35.898 21.846 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.466 35.423 20.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.297 34.004 22.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.338 34.787 23.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 16.524 37.021 22.892 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.571 36.304 21.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.216 36.819 23.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.255 35.140 23.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.178 35.835 24.515 1.00 0.00 H new ATOM 317 N CYS A 21 19.773 30.914 22.069 1.00 0.00 N ATOM 318 CA CYS A 21 20.208 29.592 21.591 1.00 0.00 C ATOM 319 C CYS A 21 19.296 29.038 20.463 1.00 0.00 C ATOM 320 O CYS A 21 18.721 27.949 20.559 1.00 0.00 O ATOM 321 CB CYS A 21 20.407 28.670 22.804 1.00 0.00 C ATOM 322 SG CYS A 21 18.930 27.969 23.600 1.00 0.00 S ATOM 0 H CYS A 21 18.898 30.876 22.593 1.00 0.00 H new ATOM 0 HA CYS A 21 21.175 29.667 21.093 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.042 27.841 22.492 1.00 0.00 H new ATOM 0 HB3 CYS A 21 20.960 29.228 23.560 1.00 0.00 H new ATOM 327 N ILE A 22 19.132 29.817 19.384 1.00 0.00 N ATOM 328 CA ILE A 22 18.136 29.594 18.311 1.00 0.00 C ATOM 329 C ILE A 22 18.236 28.201 17.662 1.00 0.00 C ATOM 330 O ILE A 22 17.226 27.503 17.530 1.00 0.00 O ATOM 331 CB ILE A 22 18.242 30.715 17.245 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.102 32.142 17.826 1.00 0.00 C ATOM 333 CG2 ILE A 22 17.219 30.512 16.112 1.00 0.00 C ATOM 334 CD1 ILE A 22 16.761 32.454 18.506 1.00 0.00 C ATOM 0 H ILE A 22 19.703 30.647 19.223 1.00 0.00 H new ATOM 0 HA ILE A 22 17.153 29.632 18.780 1.00 0.00 H new ATOM 0 HB ILE A 22 19.252 30.632 16.843 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.901 32.300 18.550 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.256 32.860 17.020 1.00 0.00 H new ATOM 0 HG21 ILE A 22 17.320 31.315 15.382 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.401 29.554 15.625 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.211 30.523 16.526 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.771 33.479 18.877 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.952 32.337 17.785 1.00 0.00 H new ATOM 0 HD13 ILE A 22 16.607 31.768 19.339 1.00 0.00 H new ATOM 346 N GLY A 23 19.439 27.761 17.292 1.00 0.00 N ATOM 347 CA GLY A 23 19.747 26.405 16.825 1.00 0.00 C ATOM 348 C GLY A 23 20.538 25.601 17.860 1.00 0.00 C ATOM 349 O GLY A 23 21.503 24.931 17.500 1.00 0.00 O ATOM 0 H GLY A 23 20.262 28.364 17.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 18.819 25.883 16.594 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.319 26.463 15.899 1.00 0.00 H new ATOM 353 N GLU A 24 20.181 25.699 19.148 1.00 0.00 N ATOM 354 CA GLU A 24 20.926 25.198 20.330 1.00 0.00 C ATOM 355 C GLU A 24 22.294 25.867 20.564 1.00 0.00 C ATOM 356 O GLU A 24 22.697 26.041 21.711 1.00 0.00 O ATOM 357 CB GLU A 24 21.084 23.664 20.335 1.00 0.00 C ATOM 358 CG GLU A 24 19.781 22.863 20.212 1.00 0.00 C ATOM 359 CD GLU A 24 18.940 22.845 21.494 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.472 22.531 22.590 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.713 23.066 21.399 1.00 0.00 O1- ATOM 0 H GLU A 24 19.311 26.158 19.418 1.00 0.00 H new ATOM 0 HA GLU A 24 20.289 25.489 21.166 1.00 0.00 H new ATOM 0 HB2 GLU A 24 21.742 23.382 19.513 1.00 0.00 H new ATOM 0 HB3 GLU A 24 21.584 23.371 21.258 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.183 23.282 19.403 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.021 21.837 19.932 1.00 0.00 H new ATOM 368 N GLU A 25 23.010 26.259 19.512 1.00 0.00 N ATOM 369 CA GLU A 25 24.245 27.048 19.557 1.00 0.00 C ATOM 370 C GLU A 25 23.967 28.546 19.760 1.00 0.00 C ATOM 371 O GLU A 25 22.929 29.060 19.334 1.00 0.00 O ATOM 372 CB GLU A 25 25.035 26.815 18.259 1.00 0.00 C ATOM 373 CG GLU A 25 25.687 25.423 18.213 1.00 0.00 C ATOM 374 CD GLU A 25 26.785 25.241 19.265 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.011 24.089 19.706 1.00 0.00 O ATOM 376 OE2 GLU A 25 27.462 26.224 19.647 1.00 0.00 O1- ATOM 0 H GLU A 25 22.734 26.025 18.558 1.00 0.00 H new ATOM 0 HA GLU A 25 24.833 26.719 20.414 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.368 26.929 17.405 1.00 0.00 H new ATOM 0 HB3 GLU A 25 25.807 27.578 18.165 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.920 24.663 18.362 1.00 0.00 H new ATOM 0 HG3 GLU A 25 26.110 25.259 17.222 1.00 0.00 H new ATOM 383 N CYS A 26 24.903 29.255 20.394 1.00 0.00 N ATOM 384 CA CYS A 26 24.754 30.670 20.729 1.00 0.00 C ATOM 385 C CYS A 26 24.671 31.599 19.499 1.00 0.00 C ATOM 386 O CYS A 26 25.524 31.563 18.605 1.00 0.00 O ATOM 387 CB CYS A 26 25.917 31.069 21.644 1.00 0.00 C ATOM 388 SG CYS A 26 25.970 32.807 22.152 1.00 0.00 S ATOM 0 H CYS A 26 25.794 28.858 20.692 1.00 0.00 H new ATOM 0 HA CYS A 26 23.798 30.795 21.237 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.876 30.450 22.541 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.851 30.831 21.135 1.00 0.00 H new ATOM 393 N LYS A 27 23.679 32.494 19.501 1.00 0.00 N ATOM 394 CA LYS A 27 23.477 33.602 18.554 1.00 0.00 C ATOM 395 C LYS A 27 23.261 34.899 19.339 1.00 0.00 C ATOM 396 O LYS A 27 22.392 34.948 20.212 1.00 0.00 O ATOM 397 CB LYS A 27 22.232 33.333 17.687 1.00 0.00 C ATOM 398 CG LYS A 27 22.344 32.164 16.697 1.00 0.00 C ATOM 399 CD LYS A 27 23.386 32.407 15.596 1.00 0.00 C ATOM 400 CE LYS A 27 23.034 31.634 14.319 1.00 0.00 C ATOM 401 NZ LYS A 27 23.994 31.898 13.222 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.946 32.465 20.209 1.00 0.00 H new ATOM 0 HA LYS A 27 24.354 33.689 17.913 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.386 33.144 18.348 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.001 34.238 17.126 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.605 31.257 17.242 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.371 31.991 16.237 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.444 33.473 15.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.371 32.101 15.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 23.018 30.566 14.536 1.00 0.00 H new ATOM 0 HE3 LYS A 27 22.030 31.909 13.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.717 31.355 12.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.992 32.913 12.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.949 31.612 13.520 1.00 0.00 H new ATOM 415 N CYS A 28 24.007 35.956 19.024 1.00 0.00 N ATOM 416 CA CYS A 28 23.776 37.267 19.641 1.00 0.00 C ATOM 417 C CYS A 28 22.684 38.075 18.911 1.00 0.00 C ATOM 418 O CYS A 28 22.501 37.946 17.694 1.00 0.00 O ATOM 419 CB CYS A 28 25.090 38.034 19.812 1.00 0.00 C ATOM 420 SG CYS A 28 26.431 37.096 20.593 1.00 0.00 S ATOM 0 H CYS A 28 24.772 35.934 18.350 1.00 0.00 H new ATOM 0 HA CYS A 28 23.382 37.099 20.643 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.426 38.371 18.832 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.897 38.927 20.407 1.00 0.00 H new ATOM 425 N VAL A 29 21.928 38.892 19.655 1.00 0.00 N ATOM 426 CA VAL A 29 20.709 39.583 19.181 1.00 0.00 C ATOM 427 C VAL A 29 20.652 41.052 19.655 1.00 0.00 C ATOM 428 O VAL A 29 21.203 41.373 20.712 1.00 0.00 O ATOM 429 CB VAL A 29 19.430 38.793 19.554 1.00 0.00 C ATOM 430 CG1 VAL A 29 19.474 37.339 19.066 1.00 0.00 C ATOM 431 CG2 VAL A 29 19.101 38.802 21.047 1.00 0.00 C ATOM 0 H VAL A 29 22.148 39.100 20.629 1.00 0.00 H new ATOM 0 HA VAL A 29 20.757 39.616 18.093 1.00 0.00 H new ATOM 0 HB VAL A 29 18.636 39.329 19.035 1.00 0.00 H new ATOM 0 HG11 VAL A 29 18.554 36.831 19.354 1.00 0.00 H new ATOM 0 HG12 VAL A 29 19.574 37.322 17.981 1.00 0.00 H new ATOM 0 HG13 VAL A 29 20.326 36.830 19.516 1.00 0.00 H new ATOM 0 HG21 VAL A 29 18.192 38.227 21.223 1.00 0.00 H new ATOM 0 HG22 VAL A 29 19.925 38.357 21.604 1.00 0.00 H new ATOM 0 HG23 VAL A 29 18.951 39.829 21.380 1.00 0.00 H new ATOM 441 N PRO A 30 20.032 41.968 18.881 1.00 0.00 N ATOM 442 CA PRO A 30 20.110 43.410 19.123 1.00 0.00 C ATOM 443 C PRO A 30 19.378 43.882 20.390 1.00 0.00 C ATOM 444 O PRO A 30 18.235 43.486 20.643 1.00 0.00 O ATOM 445 CB PRO A 30 19.546 44.069 17.859 1.00 0.00 C ATOM 446 CG PRO A 30 18.607 43.012 17.287 1.00 0.00 C ATOM 447 CD PRO A 30 19.337 41.718 17.624 1.00 0.00 C ATOM 0 HA PRO A 30 21.144 43.696 19.314 1.00 0.00 H new ATOM 0 HB2 PRO A 30 19.015 44.992 18.092 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.337 44.325 17.154 1.00 0.00 H new ATOM 0 HG2 PRO A 30 17.619 43.054 17.746 1.00 0.00 H new ATOM 0 HG3 PRO A 30 18.465 43.132 16.213 1.00 0.00 H new ATOM 0 HD2 PRO A 30 18.637 40.889 17.723 1.00 0.00 H new ATOM 0 HD3 PRO A 30 20.040 41.449 16.836 1.00 0.00 H new ATOM 455 N ALA A 31 20.013 44.792 21.139 1.00 0.00 N ATOM 456 CA ALA A 31 19.533 45.379 22.399 1.00 0.00 C ATOM 457 C ALA A 31 18.550 46.543 22.187 1.00 0.00 C ATOM 458 O ALA A 31 18.952 47.602 21.656 1.00 0.00 O ATOM 459 CB ALA A 31 20.761 45.790 23.230 1.00 0.00 C ATOM 460 OXT ALA A 31 17.355 46.375 22.533 1.00 0.00 O1- ATOM 0 H ALA A 31 20.925 45.159 20.869 1.00 0.00 H new ATOM 0 HA ALA A 31 18.953 44.633 22.942 1.00 0.00 H new ATOM 0 HB1 ALA A 31 20.432 46.229 24.172 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.373 44.911 23.433 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.348 46.521 22.674 1.00 0.00 H new