USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 67:sc= 1.3 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 30:sc= -0.101 USER MOD ----------------------------------------------------------------- ATOM 43 N ASN A 4 21.885 26.988 30.963 1.00 0.00 N ATOM 44 CA ASN A 4 23.083 27.827 31.048 1.00 0.00 C ATOM 45 C ASN A 4 23.405 28.488 29.704 1.00 0.00 C ATOM 46 O ASN A 4 24.322 28.079 28.987 1.00 0.00 O ATOM 47 CB ASN A 4 24.243 26.965 31.555 1.00 0.00 C ATOM 48 CG ASN A 4 24.027 26.617 33.010 1.00 0.00 C ATOM 49 OD1 ASN A 4 23.332 25.669 33.356 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.577 27.411 33.895 1.00 0.00 N ATOM 0 HA ASN A 4 22.909 28.644 31.749 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.317 26.054 30.961 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.185 27.501 31.436 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.430 27.245 34.891 1.00 0.00 H new ATOM 0 HD22 ASN A 4 25.153 28.195 33.589 1.00 0.00 H new ATOM 57 N LEU A 5 22.665 29.542 29.372 1.00 0.00 N ATOM 58 CA LEU A 5 22.697 30.187 28.055 1.00 0.00 C ATOM 59 C LEU A 5 24.115 30.625 27.647 1.00 0.00 C ATOM 60 O LEU A 5 24.533 30.351 26.521 1.00 0.00 O ATOM 61 CB LEU A 5 21.666 31.336 28.054 1.00 0.00 C ATOM 62 CG LEU A 5 21.180 31.760 26.656 1.00 0.00 C ATOM 63 CD1 LEU A 5 19.819 32.447 26.767 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.128 32.728 25.944 1.00 0.00 C ATOM 0 H LEU A 5 22.013 29.983 30.020 1.00 0.00 H new ATOM 0 HA LEU A 5 22.415 29.469 27.285 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.803 31.033 28.648 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.106 32.202 28.549 1.00 0.00 H new ATOM 0 HG LEU A 5 21.129 30.843 26.070 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.480 32.745 25.775 1.00 0.00 H new ATOM 0 HD12 LEU A 5 19.098 31.757 27.205 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.908 33.330 27.400 1.00 0.00 H new ATOM 0 HD21 LEU A 5 21.721 32.982 24.966 1.00 0.00 H new ATOM 0 HD22 LEU A 5 22.236 33.635 26.539 1.00 0.00 H new ATOM 0 HD23 LEU A 5 23.103 32.257 25.820 1.00 0.00 H new ATOM 76 N ARG A 6 24.896 31.209 28.571 1.00 0.00 N ATOM 77 CA ARG A 6 26.277 31.632 28.273 1.00 0.00 C ATOM 78 C ARG A 6 27.234 30.457 28.067 1.00 0.00 C ATOM 79 O ARG A 6 28.018 30.471 27.121 1.00 0.00 O ATOM 80 CB ARG A 6 26.806 32.624 29.320 1.00 0.00 C ATOM 81 CG ARG A 6 26.718 32.173 30.789 1.00 0.00 C ATOM 82 CD ARG A 6 27.580 33.065 31.691 1.00 0.00 C ATOM 83 NE ARG A 6 29.012 32.803 31.465 1.00 0.00 N ATOM 84 CZ ARG A 6 30.032 33.621 31.656 1.00 0.00 C ATOM 85 NH1 ARG A 6 29.899 34.831 32.119 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 31.223 33.208 31.353 1.00 0.00 N ATOM 0 H ARG A 6 24.597 31.399 29.528 1.00 0.00 H new ATOM 0 HA ARG A 6 26.234 32.154 27.317 1.00 0.00 H new ATOM 0 HB2 ARG A 6 27.849 32.841 29.090 1.00 0.00 H new ATOM 0 HB3 ARG A 6 26.255 33.559 29.215 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.681 32.207 31.122 1.00 0.00 H new ATOM 0 HG3 ARG A 6 27.046 31.137 30.875 1.00 0.00 H new ATOM 0 HD2 ARG A 6 27.361 34.114 31.491 1.00 0.00 H new ATOM 0 HD3 ARG A 6 27.332 32.882 32.736 1.00 0.00 H new ATOM 0 HE ARG A 6 29.246 31.873 31.117 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.973 35.188 32.353 1.00 0.00 H new ATOM 0 HH12 ARG A 6 30.721 35.421 32.247 1.00 0.00 H new ATOM 0 HH21 ARG A 6 31.357 32.270 30.976 1.00 0.00 H new ATOM 0 HH22 ARG A 6 32.026 33.821 31.492 1.00 0.00 H new ATOM 100 N ARG A 7 27.155 29.422 28.912 1.00 0.00 N ATOM 101 CA ARG A 7 27.992 28.216 28.797 1.00 0.00 C ATOM 102 C ARG A 7 27.674 27.441 27.516 1.00 0.00 C ATOM 103 O ARG A 7 28.601 27.010 26.834 1.00 0.00 O ATOM 104 CB ARG A 7 27.825 27.353 30.059 1.00 0.00 C ATOM 105 CG ARG A 7 28.925 26.287 30.188 1.00 0.00 C ATOM 106 CD ARG A 7 28.850 25.565 31.539 1.00 0.00 C ATOM 107 NE ARG A 7 27.651 24.718 31.645 1.00 0.00 N ATOM 108 CZ ARG A 7 26.881 24.537 32.705 1.00 0.00 C ATOM 109 NH1 ARG A 7 27.047 25.147 33.844 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 25.897 23.698 32.614 1.00 0.00 N ATOM 0 H ARG A 7 26.507 29.395 29.699 1.00 0.00 H new ATOM 0 HA ARG A 7 29.039 28.510 28.724 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.840 27.995 30.940 1.00 0.00 H new ATOM 0 HB3 ARG A 7 26.851 26.865 30.036 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.827 25.562 29.380 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.903 26.756 30.078 1.00 0.00 H new ATOM 0 HD2 ARG A 7 29.741 24.951 31.672 1.00 0.00 H new ATOM 0 HD3 ARG A 7 28.847 26.300 32.344 1.00 0.00 H new ATOM 0 HE ARG A 7 27.382 24.211 30.802 1.00 0.00 H new ATOM 0 HH11 ARG A 7 27.811 25.813 33.959 1.00 0.00 H new ATOM 0 HH12 ARG A 7 26.413 24.958 34.621 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.733 23.197 31.741 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.287 23.539 33.416 1.00 0.00 H new ATOM 124 N CYS A 8 26.392 27.354 27.162 1.00 0.00 N ATOM 125 CA CYS A 8 25.896 26.787 25.908 1.00 0.00 C ATOM 126 C CYS A 8 26.468 27.492 24.668 1.00 0.00 C ATOM 127 O CYS A 8 27.030 26.829 23.796 1.00 0.00 O ATOM 128 CB CYS A 8 24.361 26.833 25.937 1.00 0.00 C ATOM 129 SG CYS A 8 23.541 26.355 24.394 1.00 0.00 S ATOM 0 H CYS A 8 25.641 27.690 27.765 1.00 0.00 H new ATOM 0 HA CYS A 8 26.236 25.754 25.826 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.010 26.177 26.734 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.049 27.845 26.196 1.00 0.00 H new ATOM 134 N GLU A 9 26.393 28.828 24.610 1.00 0.00 N ATOM 135 CA GLU A 9 27.028 29.622 23.550 1.00 0.00 C ATOM 136 C GLU A 9 28.542 29.375 23.494 1.00 0.00 C ATOM 137 O GLU A 9 29.048 28.948 22.461 1.00 0.00 O ATOM 138 CB GLU A 9 26.771 31.127 23.792 1.00 0.00 C ATOM 139 CG GLU A 9 25.471 31.672 23.182 1.00 0.00 C ATOM 140 CD GLU A 9 25.728 32.355 21.832 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.358 33.547 21.664 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.371 31.739 20.950 1.00 0.00 O1- ATOM 0 H GLU A 9 25.890 29.389 25.297 1.00 0.00 H new ATOM 0 HA GLU A 9 26.590 29.315 22.600 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.754 31.309 24.867 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.610 31.693 23.386 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.760 30.857 23.049 1.00 0.00 H new ATOM 0 HG3 GLU A 9 25.015 32.384 23.870 1.00 0.00 H new ATOM 149 N LEU A 10 29.280 29.604 24.589 1.00 0.00 N ATOM 150 CA LEU A 10 30.752 29.576 24.588 1.00 0.00 C ATOM 151 C LEU A 10 31.307 28.189 24.231 1.00 0.00 C ATOM 152 O LEU A 10 32.252 28.091 23.445 1.00 0.00 O ATOM 153 CB LEU A 10 31.289 30.054 25.957 1.00 0.00 C ATOM 154 CG LEU A 10 31.632 31.555 26.068 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.861 31.915 25.228 1.00 0.00 C ATOM 156 CD2 LEU A 10 30.486 32.488 25.673 1.00 0.00 C ATOM 0 H LEU A 10 28.875 29.814 25.501 1.00 0.00 H new ATOM 0 HA LEU A 10 31.098 30.259 23.812 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.547 29.815 26.719 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.185 29.479 26.193 1.00 0.00 H new ATOM 0 HG LEU A 10 31.836 31.709 27.128 1.00 0.00 H new ATOM 0 HD11 LEU A 10 33.073 32.979 25.330 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.719 31.339 25.574 1.00 0.00 H new ATOM 0 HD13 LEU A 10 32.667 31.683 24.181 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.808 33.524 25.779 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.204 32.299 24.637 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.629 32.306 26.321 1.00 0.00 H new ATOM 168 N SER A 11 30.690 27.123 24.748 1.00 0.00 N ATOM 169 CA SER A 11 31.118 25.740 24.484 1.00 0.00 C ATOM 170 C SER A 11 30.952 25.347 23.010 1.00 0.00 C ATOM 171 O SER A 11 31.727 24.532 22.507 1.00 0.00 O ATOM 172 CB SER A 11 30.357 24.755 25.384 1.00 0.00 C ATOM 173 OG SER A 11 30.468 25.125 26.746 1.00 0.00 O ATOM 0 H SER A 11 29.879 27.191 25.362 1.00 0.00 H new ATOM 0 HA SER A 11 32.182 25.690 24.716 1.00 0.00 H new ATOM 0 HB2 SER A 11 29.306 24.729 25.095 1.00 0.00 H new ATOM 0 HB3 SER A 11 30.751 23.749 25.243 1.00 0.00 H new ATOM 0 HG SER A 11 29.997 25.972 26.894 1.00 0.00 H new ATOM 179 N CYS A 12 29.995 25.960 22.306 1.00 0.00 N ATOM 180 CA CYS A 12 29.792 25.799 20.863 1.00 0.00 C ATOM 181 C CYS A 12 30.628 26.781 20.020 1.00 0.00 C ATOM 182 O CYS A 12 31.133 26.426 18.952 1.00 0.00 O ATOM 183 CB CYS A 12 28.305 26.016 20.583 1.00 0.00 C ATOM 184 SG CYS A 12 27.190 24.732 21.199 1.00 0.00 S ATOM 0 H CYS A 12 29.324 26.597 22.734 1.00 0.00 H new ATOM 0 HA CYS A 12 30.120 24.799 20.578 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.008 26.969 21.021 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.167 26.104 19.505 1.00 0.00 H new ATOM 189 N ARG A 13 30.817 28.012 20.507 1.00 0.00 N ATOM 190 CA ARG A 13 31.483 29.122 19.802 1.00 0.00 C ATOM 191 C ARG A 13 32.968 28.847 19.576 1.00 0.00 C ATOM 192 O ARG A 13 33.520 29.209 18.536 1.00 0.00 O ATOM 193 CB ARG A 13 31.206 30.400 20.611 1.00 0.00 C ATOM 194 CG ARG A 13 31.631 31.706 19.928 1.00 0.00 C ATOM 195 CD ARG A 13 30.923 32.919 20.554 1.00 0.00 C ATOM 196 NE ARG A 13 29.472 32.919 20.264 1.00 0.00 N ATOM 197 CZ ARG A 13 28.879 33.381 19.179 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.498 33.916 18.170 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.593 33.301 19.058 1.00 0.00 N ATOM 0 H ARG A 13 30.499 28.277 21.439 1.00 0.00 H new ATOM 0 HA ARG A 13 31.083 29.242 18.795 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.139 30.451 20.826 1.00 0.00 H new ATOM 0 HB3 ARG A 13 31.721 30.324 21.569 1.00 0.00 H new ATOM 0 HG2 ARG A 13 32.711 31.829 20.013 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.398 31.655 18.864 1.00 0.00 H new ATOM 0 HD2 ARG A 13 31.078 32.913 21.633 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.370 33.837 20.173 1.00 0.00 H new ATOM 0 HE ARG A 13 28.865 32.519 20.979 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.514 34.002 18.182 1.00 0.00 H new ATOM 0 HH12 ARG A 13 28.968 34.250 17.365 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.036 32.880 19.802 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.136 33.659 18.219 1.00 0.00 H new ATOM 213 N SER A 14 33.598 28.102 20.488 1.00 0.00 N ATOM 214 CA SER A 14 34.957 27.580 20.285 1.00 0.00 C ATOM 215 C SER A 14 35.055 26.573 19.119 1.00 0.00 C ATOM 216 O SER A 14 36.086 26.494 18.449 1.00 0.00 O ATOM 217 CB SER A 14 35.467 26.938 21.575 1.00 0.00 C ATOM 218 OG SER A 14 36.811 26.576 21.362 1.00 0.00 O ATOM 0 H SER A 14 33.185 27.843 21.384 1.00 0.00 H new ATOM 0 HA SER A 14 35.583 28.431 20.016 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.385 27.635 22.409 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.870 26.063 21.831 1.00 0.00 H new ATOM 0 HG SER A 14 37.171 26.161 22.174 1.00 0.00 H new ATOM 224 N LEU A 15 33.976 25.839 18.827 1.00 0.00 N ATOM 225 CA LEU A 15 33.887 24.844 17.745 1.00 0.00 C ATOM 226 C LEU A 15 33.323 25.418 16.428 1.00 0.00 C ATOM 227 O LEU A 15 33.241 24.699 15.431 1.00 0.00 O ATOM 228 CB LEU A 15 33.054 23.638 18.230 1.00 0.00 C ATOM 229 CG LEU A 15 33.515 23.016 19.562 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.583 21.867 19.945 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.946 22.475 19.495 1.00 0.00 C ATOM 0 H LEU A 15 33.107 25.922 19.355 1.00 0.00 H new ATOM 0 HA LEU A 15 34.902 24.524 17.510 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.016 23.952 18.334 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.078 22.867 17.460 1.00 0.00 H new ATOM 0 HG LEU A 15 33.486 23.811 20.307 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.913 21.430 20.888 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.567 22.245 20.056 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.604 21.106 19.165 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.219 22.048 20.460 1.00 0.00 H new ATOM 0 HD22 LEU A 15 35.008 21.704 18.727 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.631 23.287 19.250 1.00 0.00 H new ATOM 243 N GLY A 16 32.929 26.696 16.407 1.00 0.00 N ATOM 244 CA GLY A 16 32.458 27.399 15.204 1.00 0.00 C ATOM 245 C GLY A 16 30.940 27.368 14.957 1.00 0.00 C ATOM 246 O GLY A 16 30.515 27.369 13.800 1.00 0.00 O ATOM 0 H GLY A 16 32.928 27.284 17.241 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.775 28.440 15.268 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.956 26.967 14.336 1.00 0.00 H new ATOM 250 N LEU A 17 30.122 27.314 16.016 1.00 0.00 N ATOM 251 CA LEU A 17 28.656 27.370 15.935 1.00 0.00 C ATOM 252 C LEU A 17 28.047 28.212 17.069 1.00 0.00 C ATOM 253 O LEU A 17 28.507 28.163 18.208 1.00 0.00 O ATOM 254 CB LEU A 17 28.007 25.969 15.794 1.00 0.00 C ATOM 255 CG LEU A 17 28.523 24.752 16.593 1.00 0.00 C ATOM 256 CD1 LEU A 17 27.563 23.584 16.341 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.905 24.244 16.182 1.00 0.00 C ATOM 0 H LEU A 17 30.467 27.228 16.972 1.00 0.00 H new ATOM 0 HA LEU A 17 28.414 27.891 15.009 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.951 26.084 16.040 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.061 25.700 14.739 1.00 0.00 H new ATOM 0 HG LEU A 17 28.584 25.086 17.629 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.903 22.708 16.894 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.562 23.858 16.674 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.541 23.355 15.276 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.177 23.389 16.801 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.885 23.942 15.135 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.639 25.038 16.317 1.00 0.00 H new ATOM 269 N LEU A 18 27.014 28.999 16.752 1.00 0.00 N ATOM 270 CA LEU A 18 26.349 29.926 17.682 1.00 0.00 C ATOM 271 C LEU A 18 25.216 29.217 18.442 1.00 0.00 C ATOM 272 O LEU A 18 24.410 28.502 17.837 1.00 0.00 O ATOM 273 CB LEU A 18 25.910 31.198 16.924 1.00 0.00 C ATOM 274 CG LEU A 18 24.733 31.037 15.943 1.00 0.00 C ATOM 275 CD1 LEU A 18 23.421 31.466 16.599 1.00 0.00 C ATOM 276 CD2 LEU A 18 24.920 31.905 14.697 1.00 0.00 C ATOM 0 H LEU A 18 26.604 29.012 15.818 1.00 0.00 H new ATOM 0 HA LEU A 18 27.047 30.254 18.452 1.00 0.00 H new ATOM 0 HB2 LEU A 18 25.642 31.958 17.658 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.768 31.579 16.370 1.00 0.00 H new ATOM 0 HG LEU A 18 24.702 29.984 15.665 1.00 0.00 H new ATOM 0 HD11 LEU A 18 22.603 31.345 15.889 1.00 0.00 H new ATOM 0 HD12 LEU A 18 23.234 30.848 17.477 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.489 32.512 16.899 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.072 31.767 14.027 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.984 32.953 14.990 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.838 31.614 14.186 1.00 0.00 H new ATOM 288 N GLY A 19 25.143 29.396 19.762 1.00 0.00 N ATOM 289 CA GLY A 19 24.271 28.599 20.635 1.00 0.00 C ATOM 290 C GLY A 19 22.999 29.274 21.134 1.00 0.00 C ATOM 291 O GLY A 19 22.893 30.499 21.193 1.00 0.00 O ATOM 0 H GLY A 19 25.688 30.100 20.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.987 27.694 20.098 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.852 28.286 21.502 1.00 0.00 H new ATOM 295 N ALA A 20 22.053 28.435 21.548 1.00 0.00 N ATOM 296 CA ALA A 20 20.823 28.796 22.237 1.00 0.00 C ATOM 297 C ALA A 20 20.457 27.674 23.221 1.00 0.00 C ATOM 298 O ALA A 20 20.312 26.514 22.826 1.00 0.00 O ATOM 299 CB ALA A 20 19.720 29.016 21.193 1.00 0.00 C ATOM 0 H ALA A 20 22.131 27.429 21.402 1.00 0.00 H new ATOM 0 HA ALA A 20 20.947 29.719 22.804 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.792 29.287 21.696 1.00 0.00 H new ATOM 0 HB2 ALA A 20 20.014 29.818 20.517 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.569 28.099 20.624 1.00 0.00 H new ATOM 305 N CYS A 21 20.312 27.998 24.509 1.00 0.00 N ATOM 306 CA CYS A 21 19.754 27.059 25.472 1.00 0.00 C ATOM 307 C CYS A 21 18.218 27.148 25.476 1.00 0.00 C ATOM 308 O CYS A 21 17.650 28.236 25.322 1.00 0.00 O ATOM 309 CB CYS A 21 20.447 27.209 26.829 1.00 0.00 C ATOM 310 SG CYS A 21 19.652 28.243 28.079 1.00 0.00 S ATOM 0 H CYS A 21 20.574 28.902 24.903 1.00 0.00 H new ATOM 0 HA CYS A 21 19.963 26.030 25.179 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.573 26.212 27.251 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.446 27.608 26.651 1.00 0.00 H new ATOM 0 HG CYS A 21 20.376 28.252 29.159 1.00 0.00 H new ATOM 315 N ILE A 22 17.546 26.003 25.610 1.00 0.00 N ATOM 316 CA ILE A 22 16.101 25.832 25.402 1.00 0.00 C ATOM 317 C ILE A 22 15.493 25.123 26.624 1.00 0.00 C ATOM 318 O ILE A 22 15.413 23.893 26.688 1.00 0.00 O ATOM 319 CB ILE A 22 15.857 25.110 24.047 1.00 0.00 C ATOM 320 CG1 ILE A 22 16.434 25.904 22.843 1.00 0.00 C ATOM 321 CG2 ILE A 22 14.354 24.865 23.806 1.00 0.00 C ATOM 322 CD1 ILE A 22 16.766 25.027 21.633 1.00 0.00 C ATOM 0 H ILE A 22 18.009 25.134 25.877 1.00 0.00 H new ATOM 0 HA ILE A 22 15.590 26.792 25.326 1.00 0.00 H new ATOM 0 HB ILE A 22 16.379 24.156 24.117 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.715 26.666 22.543 1.00 0.00 H new ATOM 0 HG13 ILE A 22 17.336 26.426 23.162 1.00 0.00 H new ATOM 0 HG21 ILE A 22 14.216 24.359 22.851 1.00 0.00 H new ATOM 0 HG22 ILE A 22 13.954 24.243 24.607 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.828 25.819 23.790 1.00 0.00 H new ATOM 0 HD11 ILE A 22 17.164 25.649 20.831 1.00 0.00 H new ATOM 0 HD12 ILE A 22 17.509 24.282 21.917 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.862 24.525 21.288 1.00 0.00 H new ATOM 334 N GLY A 23 15.118 25.910 27.637 1.00 0.00 N ATOM 335 CA GLY A 23 14.532 25.450 28.906 1.00 0.00 C ATOM 336 C GLY A 23 15.519 24.730 29.839 1.00 0.00 C ATOM 337 O GLY A 23 15.852 25.235 30.911 1.00 0.00 O ATOM 0 H GLY A 23 15.217 26.924 27.597 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.115 26.309 29.432 1.00 0.00 H new ATOM 0 HA3 GLY A 23 13.703 24.778 28.686 1.00 0.00 H new ATOM 341 N GLU A 24 16.001 23.558 29.423 1.00 0.00 N ATOM 342 CA GLU A 24 16.894 22.659 30.183 1.00 0.00 C ATOM 343 C GLU A 24 18.100 22.147 29.361 1.00 0.00 C ATOM 344 O GLU A 24 19.029 21.568 29.929 1.00 0.00 O ATOM 345 CB GLU A 24 16.070 21.472 30.725 1.00 0.00 C ATOM 346 CG GLU A 24 15.731 20.452 29.626 1.00 0.00 C ATOM 347 CD GLU A 24 14.671 19.427 30.031 1.00 0.00 C ATOM 348 OE1 GLU A 24 14.738 18.841 31.139 1.00 0.00 O ATOM 349 OE2 GLU A 24 13.794 19.136 29.183 1.00 0.00 O1- ATOM 0 H GLU A 24 15.772 23.184 28.502 1.00 0.00 H new ATOM 0 HA GLU A 24 17.317 23.239 31.003 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.629 20.976 31.519 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.147 21.845 31.170 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.384 20.988 28.742 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.641 19.924 29.342 1.00 0.00 H new ATOM 356 N GLU A 25 18.094 22.329 28.036 1.00 0.00 N ATOM 357 CA GLU A 25 19.064 21.752 27.086 1.00 0.00 C ATOM 358 C GLU A 25 19.795 22.837 26.275 1.00 0.00 C ATOM 359 O GLU A 25 19.369 23.990 26.253 1.00 0.00 O ATOM 360 CB GLU A 25 18.340 20.749 26.161 1.00 0.00 C ATOM 361 CG GLU A 25 17.491 21.411 25.061 1.00 0.00 C ATOM 362 CD GLU A 25 16.555 20.442 24.322 1.00 0.00 C ATOM 363 OE1 GLU A 25 15.418 20.844 23.983 1.00 0.00 O ATOM 364 OE2 GLU A 25 16.949 19.293 24.020 1.00 0.00 O1- ATOM 0 H GLU A 25 17.389 22.903 27.574 1.00 0.00 H new ATOM 0 HA GLU A 25 19.831 21.226 27.654 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.082 20.102 25.693 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.697 20.111 26.767 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.894 22.206 25.507 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.156 21.880 24.336 1.00 0.00 H new ATOM 371 N CYS A 26 20.858 22.464 25.563 1.00 0.00 N ATOM 372 CA CYS A 26 21.608 23.329 24.654 1.00 0.00 C ATOM 373 C CYS A 26 21.595 22.805 23.207 1.00 0.00 C ATOM 374 O CYS A 26 21.799 21.605 22.968 1.00 0.00 O ATOM 375 CB CYS A 26 23.037 23.473 25.188 1.00 0.00 C ATOM 376 SG CYS A 26 24.143 24.434 24.123 1.00 0.00 S ATOM 0 H CYS A 26 21.234 21.517 25.605 1.00 0.00 H new ATOM 0 HA CYS A 26 21.128 24.307 24.619 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.999 23.944 26.170 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.461 22.479 25.328 1.00 0.00 H new ATOM 381 N LYS A 27 21.421 23.717 22.239 1.00 0.00 N ATOM 382 CA LYS A 27 21.548 23.467 20.797 1.00 0.00 C ATOM 383 C LYS A 27 22.255 24.645 20.113 1.00 0.00 C ATOM 384 O LYS A 27 21.911 25.798 20.370 1.00 0.00 O ATOM 385 CB LYS A 27 20.139 23.229 20.233 1.00 0.00 C ATOM 386 CG LYS A 27 20.133 22.774 18.766 1.00 0.00 C ATOM 387 CD LYS A 27 18.709 22.686 18.196 1.00 0.00 C ATOM 388 CE LYS A 27 17.855 21.602 18.871 1.00 0.00 C ATOM 389 NZ LYS A 27 16.525 21.477 18.228 1.00 0.00 N1+ ATOM 0 H LYS A 27 21.179 24.686 22.448 1.00 0.00 H new ATOM 0 HA LYS A 27 22.160 22.585 20.607 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.636 22.476 20.840 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.561 24.149 20.322 1.00 0.00 H new ATOM 0 HG2 LYS A 27 20.720 23.471 18.168 1.00 0.00 H new ATOM 0 HG3 LYS A 27 20.616 21.800 18.687 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.217 23.652 18.312 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.764 22.483 17.127 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.375 20.645 18.822 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.728 21.842 19.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.975 20.737 18.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.020 22.383 18.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 16.646 21.223 17.227 1.00 0.00 H new ATOM 403 N CYS A 28 23.208 24.375 19.227 1.00 0.00 N ATOM 404 CA CYS A 28 23.939 25.385 18.452 1.00 0.00 C ATOM 405 C CYS A 28 23.928 25.101 16.940 1.00 0.00 C ATOM 406 O CYS A 28 23.791 23.951 16.505 1.00 0.00 O ATOM 407 CB CYS A 28 25.359 25.582 19.015 1.00 0.00 C ATOM 408 SG CYS A 28 26.279 24.100 19.498 1.00 0.00 S ATOM 0 H CYS A 28 23.505 23.422 19.019 1.00 0.00 H new ATOM 0 HA CYS A 28 23.409 26.331 18.565 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.947 26.114 18.267 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.288 26.233 19.886 1.00 0.00 H new ATOM 413 N VAL A 29 24.073 26.163 16.136 1.00 0.00 N ATOM 414 CA VAL A 29 23.908 26.164 14.667 1.00 0.00 C ATOM 415 C VAL A 29 25.094 26.837 13.949 1.00 0.00 C ATOM 416 O VAL A 29 25.700 27.749 14.517 1.00 0.00 O ATOM 417 CB VAL A 29 22.574 26.815 14.235 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.372 26.142 14.910 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.515 28.323 14.514 1.00 0.00 C ATOM 0 H VAL A 29 24.318 27.084 16.501 1.00 0.00 H new ATOM 0 HA VAL A 29 23.886 25.117 14.364 1.00 0.00 H new ATOM 0 HB VAL A 29 22.525 26.668 13.156 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.452 26.626 14.582 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.344 25.087 14.636 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.464 26.233 15.992 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.552 28.716 14.187 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.635 28.500 15.583 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.316 28.825 13.971 1.00 0.00 H new ATOM 429 N PRO A 30 25.440 26.435 12.708 1.00 0.00 N ATOM 430 CA PRO A 30 26.576 26.997 11.974 1.00 0.00 C ATOM 431 C PRO A 30 26.460 28.505 11.699 1.00 0.00 C ATOM 432 O PRO A 30 25.356 29.040 11.523 1.00 0.00 O ATOM 433 CB PRO A 30 26.657 26.203 10.665 1.00 0.00 C ATOM 434 CG PRO A 30 25.990 24.878 11.007 1.00 0.00 C ATOM 435 CD PRO A 30 24.885 25.318 11.957 1.00 0.00 C ATOM 0 HA PRO A 30 27.480 26.907 12.576 1.00 0.00 H new ATOM 0 HB2 PRO A 30 26.139 26.714 9.853 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.689 26.061 10.345 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.593 24.380 10.122 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.683 24.182 11.481 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.992 25.619 11.408 1.00 0.00 H new ATOM 0 HD3 PRO A 30 24.592 24.505 12.622 1.00 0.00 H new ATOM 443 N TYR A 31 27.617 29.172 11.614 1.00 0.00 N ATOM 444 CA TYR A 31 27.760 30.588 11.234 1.00 0.00 C ATOM 445 C TYR A 31 27.320 30.838 9.791 1.00 0.00 C ATOM 446 O TYR A 31 27.930 30.271 8.861 1.00 0.00 O ATOM 447 CB TYR A 31 29.221 31.031 11.436 1.00 0.00 C ATOM 448 CG TYR A 31 29.829 30.910 12.826 1.00 0.00 C ATOM 449 CD1 TYR A 31 31.232 30.855 12.943 1.00 0.00 C ATOM 450 CD2 TYR A 31 29.034 30.905 13.994 1.00 0.00 C ATOM 451 CE1 TYR A 31 31.843 30.805 14.211 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.637 30.850 15.266 1.00 0.00 C ATOM 453 CZ TYR A 31 31.044 30.801 15.372 1.00 0.00 C ATOM 454 OH TYR A 31 31.631 30.727 16.592 1.00 0.00 O ATOM 455 OXT TYR A 31 26.317 31.555 9.582 1.00 0.00 O1- ATOM 0 H TYR A 31 28.513 28.728 11.814 1.00 0.00 H new ATOM 0 HA TYR A 31 27.107 31.179 11.876 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.841 30.452 10.751 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.297 32.075 11.130 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.844 30.851 12.053 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.958 30.944 13.911 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.919 30.770 14.293 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.026 30.845 16.156 1.00 0.00 H new ATOM 0 HH TYR A 31 32.516 31.147 16.555 1.00 0.00 H new