USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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 1 ALA N :NH3+ -164:sc= 0.908 (180deg=0.728) 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 -71:sc= 1.31 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 1.2 (180deg=0.91) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 25.481 30.193 20.122 1.00 0.00 N ATOM 2 CA ALA A 1 24.067 30.406 19.738 1.00 0.00 C ATOM 3 C ALA A 1 23.164 30.262 20.958 1.00 0.00 C ATOM 4 O ALA A 1 23.516 29.532 21.887 1.00 0.00 O ATOM 5 CB ALA A 1 23.635 29.464 18.612 1.00 0.00 C ATOM 0 H1 ALA A 1 26.103 30.552 19.370 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.680 30.701 21.008 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.654 29.177 20.259 1.00 0.00 H new ATOM 0 HA ALA A 1 23.971 31.421 19.353 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.591 29.653 18.360 1.00 0.00 H new ATOM 0 HB2 ALA A 1 24.257 29.637 17.734 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.748 28.430 18.939 1.00 0.00 H new ATOM 13 N PHE A 2 22.012 30.937 20.985 1.00 0.00 N ATOM 14 CA PHE A 2 21.126 31.047 22.161 1.00 0.00 C ATOM 15 C PHE A 2 20.341 29.768 22.537 1.00 0.00 C ATOM 16 O PHE A 2 19.352 29.839 23.265 1.00 0.00 O ATOM 17 CB PHE A 2 20.197 32.267 21.990 1.00 0.00 C ATOM 18 CG PHE A 2 20.926 33.593 21.871 1.00 0.00 C ATOM 19 CD1 PHE A 2 21.776 34.014 22.910 1.00 0.00 C ATOM 20 CD2 PHE A 2 20.759 34.410 20.736 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.478 35.225 22.802 1.00 0.00 C ATOM 22 CE2 PHE A 2 21.452 35.629 20.635 1.00 0.00 C ATOM 23 CZ PHE A 2 22.317 36.037 21.667 1.00 0.00 C ATOM 0 H PHE A 2 21.655 31.438 20.171 1.00 0.00 H new ATOM 0 HA PHE A 2 21.784 31.190 23.018 1.00 0.00 H new ATOM 0 HB2 PHE A 2 19.584 32.121 21.100 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.517 32.314 22.841 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.889 33.404 23.794 1.00 0.00 H new ATOM 0 HD2 PHE A 2 20.097 34.099 19.941 1.00 0.00 H new ATOM 0 HE1 PHE A 2 23.144 35.533 23.594 1.00 0.00 H new ATOM 0 HE2 PHE A 2 21.320 36.253 19.764 1.00 0.00 H new ATOM 0 HZ PHE A 2 22.855 36.970 21.587 1.00 0.00 H new ATOM 33 N CYS A 3 20.765 28.599 22.064 1.00 0.00 N ATOM 34 CA CYS A 3 20.231 27.297 22.463 1.00 0.00 C ATOM 35 C CYS A 3 20.765 26.830 23.843 1.00 0.00 C ATOM 36 O CYS A 3 21.644 27.469 24.426 1.00 0.00 O ATOM 37 CB CYS A 3 20.424 26.323 21.288 1.00 0.00 C ATOM 38 SG CYS A 3 22.061 26.188 20.526 1.00 0.00 S ATOM 0 H CYS A 3 21.511 28.528 21.372 1.00 0.00 H new ATOM 0 HA CYS A 3 19.159 27.353 22.652 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.138 25.329 21.633 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.718 26.605 20.506 1.00 0.00 H new ATOM 43 N ASN A 4 20.201 25.743 24.389 1.00 0.00 N ATOM 44 CA ASN A 4 20.377 25.291 25.781 1.00 0.00 C ATOM 45 C ASN A 4 21.833 25.019 26.223 1.00 0.00 C ATOM 46 O ASN A 4 22.357 23.904 26.117 1.00 0.00 O ATOM 47 CB ASN A 4 19.470 24.076 26.027 1.00 0.00 C ATOM 48 CG ASN A 4 18.070 24.482 26.430 1.00 0.00 C ATOM 49 OD1 ASN A 4 17.776 24.587 27.613 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.182 24.737 25.505 1.00 0.00 N ATOM 0 H ASN A 4 19.586 25.130 23.855 1.00 0.00 H new ATOM 0 HA ASN A 4 20.083 26.129 26.413 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.425 23.469 25.123 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.905 23.452 26.808 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.240 25.025 25.768 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.432 24.648 24.520 1.00 0.00 H new ATOM 57 N LEU A 5 22.477 26.040 26.793 1.00 0.00 N ATOM 58 CA LEU A 5 23.891 26.020 27.164 1.00 0.00 C ATOM 59 C LEU A 5 24.173 25.282 28.489 1.00 0.00 C ATOM 60 O LEU A 5 25.183 24.581 28.597 1.00 0.00 O ATOM 61 CB LEU A 5 24.386 27.478 27.177 1.00 0.00 C ATOM 62 CG LEU A 5 25.916 27.616 27.120 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.471 27.219 25.749 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.328 29.060 27.400 1.00 0.00 C ATOM 0 H LEU A 5 22.018 26.924 27.014 1.00 0.00 H new ATOM 0 HA LEU A 5 24.447 25.441 26.427 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.951 28.007 26.329 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.020 27.968 28.079 1.00 0.00 H new ATOM 0 HG LEU A 5 26.324 26.947 27.878 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.555 27.330 25.749 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.213 26.181 25.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.040 27.863 24.982 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.414 29.143 27.357 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.883 29.717 26.652 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.981 29.352 28.391 1.00 0.00 H new ATOM 76 N ARG A 6 23.278 25.372 29.484 1.00 0.00 N ATOM 77 CA ARG A 6 23.365 24.590 30.735 1.00 0.00 C ATOM 78 C ARG A 6 23.094 23.104 30.492 1.00 0.00 C ATOM 79 O ARG A 6 23.840 22.272 31.014 1.00 0.00 O ATOM 80 CB ARG A 6 22.435 25.188 31.807 1.00 0.00 C ATOM 81 CG ARG A 6 23.054 26.452 32.433 1.00 0.00 C ATOM 82 CD ARG A 6 22.065 27.231 33.312 1.00 0.00 C ATOM 83 NE ARG A 6 21.020 27.879 32.497 1.00 0.00 N ATOM 84 CZ ARG A 6 20.303 28.940 32.811 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.444 29.609 33.916 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.406 29.398 31.994 1.00 0.00 N ATOM 0 H ARG A 6 22.468 25.991 29.447 1.00 0.00 H new ATOM 0 HA ARG A 6 24.386 24.655 31.111 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.471 25.434 31.361 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.247 24.448 32.585 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.919 26.168 33.033 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.417 27.104 31.639 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.602 26.554 34.030 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.602 27.986 33.886 1.00 0.00 H new ATOM 0 HE ARG A 6 20.831 27.458 31.587 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.143 29.321 34.601 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.856 30.422 34.098 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.249 28.937 31.098 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.857 30.220 32.248 1.00 0.00 H new ATOM 100 N ARG A 7 22.130 22.748 29.629 1.00 0.00 N ATOM 101 CA ARG A 7 21.929 21.352 29.182 1.00 0.00 C ATOM 102 C ARG A 7 23.171 20.820 28.462 1.00 0.00 C ATOM 103 O ARG A 7 23.576 19.687 28.696 1.00 0.00 O ATOM 104 CB ARG A 7 20.691 21.256 28.274 1.00 0.00 C ATOM 105 CG ARG A 7 20.169 19.817 28.115 1.00 0.00 C ATOM 106 CD ARG A 7 19.065 19.709 27.050 1.00 0.00 C ATOM 107 NE ARG A 7 17.874 20.512 27.391 1.00 0.00 N ATOM 108 CZ ARG A 7 16.963 20.992 26.567 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.983 20.755 25.287 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.012 21.748 27.027 1.00 0.00 N ATOM 0 H ARG A 7 21.470 23.410 29.221 1.00 0.00 H new ATOM 0 HA ARG A 7 21.764 20.732 30.063 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.898 21.881 28.684 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.937 21.658 27.291 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.996 19.161 27.845 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.783 19.465 29.072 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.458 20.038 26.088 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.775 18.664 26.936 1.00 0.00 H new ATOM 0 HE ARG A 7 17.740 20.720 28.381 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.723 20.178 24.887 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.259 21.146 24.685 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.972 21.968 28.022 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.305 22.121 26.393 1.00 0.00 H new ATOM 124 N CYS A 8 23.813 21.646 27.633 1.00 0.00 N ATOM 125 CA CYS A 8 25.002 21.245 26.885 1.00 0.00 C ATOM 126 C CYS A 8 26.214 20.912 27.780 1.00 0.00 C ATOM 127 O CYS A 8 26.848 19.878 27.576 1.00 0.00 O ATOM 128 CB CYS A 8 25.304 22.316 25.831 1.00 0.00 C ATOM 129 SG CYS A 8 26.686 21.929 24.728 1.00 0.00 S ATOM 0 H CYS A 8 23.523 22.609 27.463 1.00 0.00 H new ATOM 0 HA CYS A 8 24.792 20.301 26.381 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.410 22.474 25.228 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.516 23.256 26.340 1.00 0.00 H new ATOM 134 N GLU A 9 26.502 21.697 28.830 1.00 0.00 N ATOM 135 CA GLU A 9 27.562 21.332 29.794 1.00 0.00 C ATOM 136 C GLU A 9 27.284 19.987 30.502 1.00 0.00 C ATOM 137 O GLU A 9 28.217 19.218 30.746 1.00 0.00 O ATOM 138 CB GLU A 9 27.758 22.426 30.863 1.00 0.00 C ATOM 139 CG GLU A 9 28.502 23.674 30.362 1.00 0.00 C ATOM 140 CD GLU A 9 28.811 24.678 31.492 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.081 24.275 32.652 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.746 25.908 31.238 1.00 0.00 O1- ATOM 0 H GLU A 9 26.027 22.576 29.035 1.00 0.00 H new ATOM 0 HA GLU A 9 28.472 21.230 29.203 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.781 22.727 31.241 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.308 22.002 31.703 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.435 23.370 29.887 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.902 24.167 29.598 1.00 0.00 H new ATOM 149 N LEU A 10 26.016 19.674 30.802 1.00 0.00 N ATOM 150 CA LEU A 10 25.573 18.434 31.427 1.00 0.00 C ATOM 151 C LEU A 10 25.604 17.258 30.427 1.00 0.00 C ATOM 152 O LEU A 10 25.960 16.143 30.801 1.00 0.00 O ATOM 153 CB LEU A 10 24.190 18.753 32.034 1.00 0.00 C ATOM 154 CG LEU A 10 23.242 17.565 32.174 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.691 16.562 33.239 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.841 18.045 32.532 1.00 0.00 C ATOM 0 H LEU A 10 25.243 20.310 30.605 1.00 0.00 H new ATOM 0 HA LEU A 10 26.237 18.091 32.220 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.339 19.195 33.019 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.707 19.509 31.415 1.00 0.00 H new ATOM 0 HG LEU A 10 23.248 17.061 31.208 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.976 15.741 33.290 1.00 0.00 H new ATOM 0 HD12 LEU A 10 24.674 16.171 32.979 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.743 17.059 34.208 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.176 17.187 32.629 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.873 18.588 33.477 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.471 18.704 31.747 1.00 0.00 H new ATOM 168 N SER A 11 25.321 17.483 29.143 1.00 0.00 N ATOM 169 CA SER A 11 25.532 16.480 28.086 1.00 0.00 C ATOM 170 C SER A 11 27.012 16.080 28.012 1.00 0.00 C ATOM 171 O SER A 11 27.362 14.902 28.154 1.00 0.00 O ATOM 172 CB SER A 11 25.035 17.028 26.746 1.00 0.00 C ATOM 173 OG SER A 11 25.298 16.112 25.704 1.00 0.00 O ATOM 0 H SER A 11 24.939 18.365 28.802 1.00 0.00 H new ATOM 0 HA SER A 11 24.960 15.583 28.323 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.964 17.225 26.802 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.523 17.979 26.533 1.00 0.00 H new ATOM 0 HG SER A 11 24.972 16.479 24.856 1.00 0.00 H new ATOM 179 N CYS A 12 27.901 17.072 27.924 1.00 0.00 N ATOM 180 CA CYS A 12 29.350 16.873 27.886 1.00 0.00 C ATOM 181 C CYS A 12 29.953 16.307 29.189 1.00 0.00 C ATOM 182 O CYS A 12 31.066 15.774 29.168 1.00 0.00 O ATOM 183 CB CYS A 12 29.992 18.199 27.476 1.00 0.00 C ATOM 184 SG CYS A 12 29.448 18.762 25.845 1.00 0.00 S ATOM 0 H CYS A 12 27.628 18.054 27.876 1.00 0.00 H new ATOM 0 HA CYS A 12 29.569 16.097 27.152 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.750 18.960 28.218 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.076 18.088 27.475 1.00 0.00 H new ATOM 189 N ARG A 13 29.194 16.316 30.296 1.00 0.00 N ATOM 190 CA ARG A 13 29.551 15.659 31.568 1.00 0.00 C ATOM 191 C ARG A 13 29.786 14.155 31.413 1.00 0.00 C ATOM 192 O ARG A 13 30.643 13.617 32.109 1.00 0.00 O ATOM 193 CB ARG A 13 28.458 15.954 32.612 1.00 0.00 C ATOM 194 CG ARG A 13 28.882 15.696 34.063 1.00 0.00 C ATOM 195 CD ARG A 13 27.713 15.910 35.032 1.00 0.00 C ATOM 196 NE ARG A 13 27.324 17.326 35.186 1.00 0.00 N ATOM 197 CZ ARG A 13 26.258 17.744 35.845 1.00 0.00 C ATOM 198 NH1 ARG A 13 25.412 16.930 36.400 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.981 19.005 35.981 1.00 0.00 N ATOM 0 H ARG A 13 28.292 16.791 30.335 1.00 0.00 H new ATOM 0 HA ARG A 13 30.501 16.071 31.908 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.152 16.996 32.515 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.584 15.343 32.388 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.255 14.676 34.159 1.00 0.00 H new ATOM 0 HG3 ARG A 13 29.703 16.362 34.328 1.00 0.00 H new ATOM 0 HD2 ARG A 13 26.852 15.342 34.680 1.00 0.00 H new ATOM 0 HD3 ARG A 13 27.983 15.508 36.008 1.00 0.00 H new ATOM 0 HE ARG A 13 27.920 18.031 34.753 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.557 15.922 36.337 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.602 17.298 36.899 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.595 19.709 35.572 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.149 19.292 36.497 1.00 0.00 H new ATOM 213 N SER A 14 29.112 13.510 30.457 1.00 0.00 N ATOM 214 CA SER A 14 29.355 12.105 30.087 1.00 0.00 C ATOM 215 C SER A 14 30.778 11.867 29.559 1.00 0.00 C ATOM 216 O SER A 14 31.412 10.864 29.895 1.00 0.00 O ATOM 217 CB SER A 14 28.321 11.652 29.046 1.00 0.00 C ATOM 218 OG SER A 14 28.402 12.411 27.845 1.00 0.00 O ATOM 0 H SER A 14 28.373 13.950 29.909 1.00 0.00 H new ATOM 0 HA SER A 14 29.251 11.511 30.995 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.475 10.597 28.819 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.320 11.745 29.466 1.00 0.00 H new ATOM 0 HG SER A 14 28.076 13.320 28.010 1.00 0.00 H new ATOM 224 N LEU A 15 31.317 12.812 28.782 1.00 0.00 N ATOM 225 CA LEU A 15 32.683 12.770 28.249 1.00 0.00 C ATOM 226 C LEU A 15 33.722 13.255 29.275 1.00 0.00 C ATOM 227 O LEU A 15 34.887 12.860 29.202 1.00 0.00 O ATOM 228 CB LEU A 15 32.782 13.629 26.972 1.00 0.00 C ATOM 229 CG LEU A 15 31.633 13.514 25.956 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.020 14.271 24.688 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.291 12.077 25.555 1.00 0.00 C ATOM 0 H LEU A 15 30.804 13.647 28.499 1.00 0.00 H new ATOM 0 HA LEU A 15 32.905 11.729 28.015 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.863 14.673 27.273 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.710 13.371 26.463 1.00 0.00 H new ATOM 0 HG LEU A 15 30.753 13.931 26.445 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.213 14.197 23.959 1.00 0.00 H new ATOM 0 HD12 LEU A 15 32.196 15.319 24.929 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.928 13.838 24.269 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.471 12.085 24.837 1.00 0.00 H new ATOM 0 HD22 LEU A 15 32.165 11.608 25.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.993 11.514 26.439 1.00 0.00 H new ATOM 243 N GLY A 16 33.310 14.130 30.198 1.00 0.00 N ATOM 244 CA GLY A 16 34.149 14.734 31.236 1.00 0.00 C ATOM 245 C GLY A 16 34.622 16.156 30.908 1.00 0.00 C ATOM 246 O GLY A 16 35.627 16.597 31.463 1.00 0.00 O ATOM 0 H GLY A 16 32.342 14.449 30.243 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.592 14.755 32.173 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.021 14.100 31.398 1.00 0.00 H new ATOM 250 N LEU A 17 33.956 16.863 29.984 1.00 0.00 N ATOM 251 CA LEU A 17 34.315 18.226 29.560 1.00 0.00 C ATOM 252 C LEU A 17 33.091 19.160 29.505 1.00 0.00 C ATOM 253 O LEU A 17 31.961 18.734 29.754 1.00 0.00 O ATOM 254 CB LEU A 17 35.142 18.206 28.249 1.00 0.00 C ATOM 255 CG LEU A 17 34.825 17.133 27.190 1.00 0.00 C ATOM 256 CD1 LEU A 17 35.201 17.652 25.806 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.630 15.843 27.385 1.00 0.00 C ATOM 0 H LEU A 17 33.136 16.497 29.500 1.00 0.00 H new ATOM 0 HA LEU A 17 34.965 18.654 30.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.033 19.181 27.774 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.192 18.101 28.522 1.00 0.00 H new ATOM 0 HG LEU A 17 33.761 16.920 27.291 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.976 16.891 25.059 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.630 18.555 25.588 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.266 17.882 25.781 1.00 0.00 H new ATOM 0 HD21 LEU A 17 35.362 15.126 26.609 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.695 16.066 27.322 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.406 15.418 28.364 1.00 0.00 H new ATOM 269 N LEU A 18 33.313 20.449 29.230 1.00 0.00 N ATOM 270 CA LEU A 18 32.251 21.431 28.985 1.00 0.00 C ATOM 271 C LEU A 18 31.841 21.433 27.507 1.00 0.00 C ATOM 272 O LEU A 18 32.343 20.652 26.697 1.00 0.00 O ATOM 273 CB LEU A 18 32.683 22.834 29.460 1.00 0.00 C ATOM 274 CG LEU A 18 33.096 22.927 30.937 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.281 24.397 31.309 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.072 22.328 31.902 1.00 0.00 C ATOM 0 H LEU A 18 34.251 20.846 29.170 1.00 0.00 H new ATOM 0 HA LEU A 18 31.375 21.144 29.566 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.518 23.167 28.844 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.861 23.528 29.285 1.00 0.00 H new ATOM 0 HG LEU A 18 34.017 22.352 31.035 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.574 24.473 32.356 1.00 0.00 H new ATOM 0 HD12 LEU A 18 34.057 24.836 30.682 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.344 24.932 31.155 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.433 22.431 32.925 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.123 22.854 31.798 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.929 21.272 31.672 1.00 0.00 H new ATOM 288 N GLY A 19 30.912 22.321 27.161 1.00 0.00 N ATOM 289 CA GLY A 19 30.294 22.381 25.838 1.00 0.00 C ATOM 290 C GLY A 19 29.735 23.751 25.457 1.00 0.00 C ATOM 291 O GLY A 19 29.559 24.627 26.310 1.00 0.00 O ATOM 0 H GLY A 19 30.561 23.032 27.803 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.033 22.085 25.093 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.487 21.650 25.795 1.00 0.00 H new ATOM 295 N LYS A 20 29.433 23.914 24.164 1.00 0.00 N ATOM 296 CA LYS A 20 28.684 25.055 23.611 1.00 0.00 C ATOM 297 C LYS A 20 27.658 24.607 22.569 1.00 0.00 C ATOM 298 O LYS A 20 27.773 23.515 22.014 1.00 0.00 O ATOM 299 CB LYS A 20 29.610 26.179 23.112 1.00 0.00 C ATOM 300 CG LYS A 20 30.181 26.026 21.694 1.00 0.00 C ATOM 301 CD LYS A 20 31.090 24.804 21.508 1.00 0.00 C ATOM 302 CE LYS A 20 32.148 25.033 20.420 1.00 0.00 C ATOM 303 NZ LYS A 20 31.594 25.317 19.074 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.709 23.239 23.451 1.00 0.00 H new ATOM 0 HA LYS A 20 28.113 25.494 24.429 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.059 27.118 23.157 1.00 0.00 H new ATOM 0 HB3 LYS A 20 30.445 26.265 23.807 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.354 25.960 20.987 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.744 26.925 21.443 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.585 24.573 22.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.483 23.937 21.246 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.785 25.865 20.720 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.784 24.150 20.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.360 25.624 18.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.153 24.456 18.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.880 26.070 19.144 1.00 0.00 H new ATOM 317 N CYS A 21 26.656 25.447 22.318 1.00 0.00 N ATOM 318 CA CYS A 21 25.540 25.132 21.428 1.00 0.00 C ATOM 319 C CYS A 21 25.480 26.088 20.222 1.00 0.00 C ATOM 320 O CYS A 21 25.509 27.311 20.387 1.00 0.00 O ATOM 321 CB CYS A 21 24.252 25.086 22.262 1.00 0.00 C ATOM 322 SG CYS A 21 22.824 24.493 21.333 1.00 0.00 S ATOM 0 H CYS A 21 26.595 26.377 22.732 1.00 0.00 H new ATOM 0 HA CYS A 21 25.680 24.149 20.978 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.409 24.440 23.126 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.039 26.084 22.645 1.00 0.00 H new ATOM 327 N ILE A 22 25.421 25.522 19.013 1.00 0.00 N ATOM 328 CA ILE A 22 25.459 26.210 17.721 1.00 0.00 C ATOM 329 C ILE A 22 24.662 25.402 16.687 1.00 0.00 C ATOM 330 O ILE A 22 24.719 24.171 16.693 1.00 0.00 O ATOM 331 CB ILE A 22 26.937 26.450 17.350 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.108 27.429 16.176 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.771 25.167 17.164 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.107 26.860 14.750 1.00 0.00 C ATOM 0 H ILE A 22 25.341 24.511 18.905 1.00 0.00 H new ATOM 0 HA ILE A 22 24.979 27.188 17.758 1.00 0.00 H new ATOM 0 HB ILE A 22 27.357 26.932 18.233 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.309 28.168 16.240 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.048 27.962 16.321 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.796 25.433 16.905 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.768 24.594 18.091 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.339 24.565 16.364 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.237 27.672 14.034 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.924 26.147 14.642 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.159 26.357 14.560 1.00 0.00 H new ATOM 346 N GLY A 23 23.865 26.054 15.839 1.00 0.00 N ATOM 347 CA GLY A 23 22.930 25.357 14.943 1.00 0.00 C ATOM 348 C GLY A 23 21.920 24.484 15.704 1.00 0.00 C ATOM 349 O GLY A 23 21.603 23.379 15.268 1.00 0.00 O ATOM 0 H GLY A 23 23.846 27.070 15.751 1.00 0.00 H new ATOM 0 HA2 GLY A 23 22.391 26.091 14.344 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.494 24.733 14.250 1.00 0.00 H new ATOM 353 N GLU A 24 21.462 24.950 16.870 1.00 0.00 N ATOM 354 CA GLU A 24 20.574 24.244 17.815 1.00 0.00 C ATOM 355 C GLU A 24 21.101 22.908 18.391 1.00 0.00 C ATOM 356 O GLU A 24 20.359 22.201 19.080 1.00 0.00 O ATOM 357 CB GLU A 24 19.149 24.136 17.238 1.00 0.00 C ATOM 358 CG GLU A 24 18.564 25.479 16.769 1.00 0.00 C ATOM 359 CD GLU A 24 18.549 26.525 17.886 1.00 0.00 C ATOM 360 OE1 GLU A 24 19.502 27.326 18.006 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.574 26.535 18.675 1.00 0.00 O1- ATOM 0 H GLU A 24 21.711 25.881 17.204 1.00 0.00 H new ATOM 0 HA GLU A 24 20.550 24.874 18.704 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.159 23.442 16.398 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.492 23.709 17.996 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.149 25.855 15.930 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.548 25.324 16.405 1.00 0.00 H new ATOM 368 N GLU A 25 22.369 22.553 18.168 1.00 0.00 N ATOM 369 CA GLU A 25 22.982 21.286 18.603 1.00 0.00 C ATOM 370 C GLU A 25 24.261 21.524 19.432 1.00 0.00 C ATOM 371 O GLU A 25 25.069 22.413 19.147 1.00 0.00 O ATOM 372 CB GLU A 25 23.183 20.383 17.370 1.00 0.00 C ATOM 373 CG GLU A 25 23.892 19.040 17.601 1.00 0.00 C ATOM 374 CD GLU A 25 23.131 18.081 18.523 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.450 17.143 18.052 1.00 0.00 O ATOM 376 OE2 GLU A 25 23.234 18.232 19.765 1.00 0.00 O1- ATOM 0 H GLU A 25 23.021 23.155 17.665 1.00 0.00 H new ATOM 0 HA GLU A 25 22.316 20.760 19.287 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.204 20.180 16.935 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.751 20.944 16.628 1.00 0.00 H new ATOM 0 HG2 GLU A 25 24.048 18.554 16.638 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.878 19.230 18.026 1.00 0.00 H new ATOM 383 N CYS A 26 24.432 20.726 20.485 1.00 0.00 N ATOM 384 CA CYS A 26 25.535 20.821 21.438 1.00 0.00 C ATOM 385 C CYS A 26 26.800 20.099 20.944 1.00 0.00 C ATOM 386 O CYS A 26 26.720 19.018 20.347 1.00 0.00 O ATOM 387 CB CYS A 26 25.039 20.251 22.774 1.00 0.00 C ATOM 388 SG CYS A 26 26.291 20.043 24.068 1.00 0.00 S ATOM 0 H CYS A 26 23.784 19.970 20.705 1.00 0.00 H new ATOM 0 HA CYS A 26 25.829 21.864 21.557 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.256 20.906 23.157 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.579 19.282 22.583 1.00 0.00 H new ATOM 393 N GLU A 27 27.974 20.650 21.261 1.00 0.00 N ATOM 394 CA GLU A 27 29.275 20.004 21.066 1.00 0.00 C ATOM 395 C GLU A 27 30.281 20.373 22.173 1.00 0.00 C ATOM 396 O GLU A 27 30.278 21.485 22.710 1.00 0.00 O ATOM 397 CB GLU A 27 29.804 20.278 19.651 1.00 0.00 C ATOM 398 CG GLU A 27 30.075 21.758 19.345 1.00 0.00 C ATOM 399 CD GLU A 27 30.400 22.018 17.870 1.00 0.00 C ATOM 400 OE1 GLU A 27 31.021 23.067 17.580 1.00 0.00 O ATOM 401 OE2 GLU A 27 30.084 21.191 16.979 1.00 0.00 O1- ATOM 0 H GLU A 27 28.049 21.581 21.671 1.00 0.00 H new ATOM 0 HA GLU A 27 29.137 18.926 21.154 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.727 19.716 19.507 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.083 19.897 18.928 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.202 22.347 19.628 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.906 22.104 19.960 1.00 0.00 H new ATOM 408 N CYS A 28 31.125 19.405 22.537 1.00 0.00 N ATOM 409 CA CYS A 28 31.992 19.451 23.718 1.00 0.00 C ATOM 410 C CYS A 28 33.412 19.936 23.406 1.00 0.00 C ATOM 411 O CYS A 28 34.009 19.544 22.398 1.00 0.00 O ATOM 412 CB CYS A 28 31.978 18.076 24.390 1.00 0.00 C ATOM 413 SG CYS A 28 30.309 17.401 24.610 1.00 0.00 S ATOM 0 H CYS A 28 31.228 18.542 22.003 1.00 0.00 H new ATOM 0 HA CYS A 28 31.597 20.195 24.410 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.567 17.381 23.792 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.464 18.150 25.363 1.00 0.00 H new ATOM 418 N VAL A 29 33.964 20.764 24.296 1.00 0.00 N ATOM 419 CA VAL A 29 35.228 21.494 24.106 1.00 0.00 C ATOM 420 C VAL A 29 36.121 21.470 25.361 1.00 0.00 C ATOM 421 O VAL A 29 35.617 21.554 26.483 1.00 0.00 O ATOM 422 CB VAL A 29 34.974 22.948 23.655 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.462 23.005 22.213 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.001 23.711 24.563 1.00 0.00 C ATOM 0 H VAL A 29 33.532 20.954 25.200 1.00 0.00 H new ATOM 0 HA VAL A 29 35.766 20.971 23.315 1.00 0.00 H new ATOM 0 HB VAL A 29 35.944 23.440 23.725 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.293 24.043 21.928 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.201 22.561 21.547 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.526 22.451 22.137 1.00 0.00 H new ATOM 0 HG21 VAL A 29 33.870 24.725 24.185 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.038 23.201 24.574 1.00 0.00 H new ATOM 0 HG23 VAL A 29 34.403 23.750 25.576 1.00 0.00 H new ATOM 434 N PRO A 30 37.459 21.403 25.204 1.00 0.00 N ATOM 435 CA PRO A 30 38.420 21.268 26.310 1.00 0.00 C ATOM 436 C PRO A 30 38.706 22.569 27.093 1.00 0.00 C ATOM 437 O PRO A 30 39.668 22.638 27.863 1.00 0.00 O ATOM 438 CB PRO A 30 39.686 20.741 25.631 1.00 0.00 C ATOM 439 CG PRO A 30 39.650 21.403 24.257 1.00 0.00 C ATOM 440 CD PRO A 30 38.162 21.369 23.926 1.00 0.00 C ATOM 0 HA PRO A 30 38.018 20.609 27.080 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.583 21.015 26.186 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.678 19.654 25.554 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.038 22.421 24.285 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.243 20.855 23.525 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.882 22.220 23.305 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.908 20.469 23.366 1.00 0.00 H new ATOM 448 N TYR A 31 37.929 23.622 26.837 1.00 0.00 N ATOM 449 CA TYR A 31 38.071 24.990 27.373 1.00 0.00 C ATOM 450 C TYR A 31 37.824 25.145 28.885 1.00 0.00 C ATOM 451 O TYR A 31 37.947 26.288 29.390 1.00 0.00 O ATOM 452 CB TYR A 31 37.137 25.938 26.597 1.00 0.00 C ATOM 453 CG TYR A 31 37.202 25.946 25.077 1.00 0.00 C ATOM 454 CD1 TYR A 31 36.070 26.410 24.376 1.00 0.00 C ATOM 455 CD2 TYR A 31 38.355 25.550 24.360 1.00 0.00 C ATOM 456 CE1 TYR A 31 36.070 26.436 22.970 1.00 0.00 C ATOM 457 CE2 TYR A 31 38.358 25.586 22.947 1.00 0.00 C ATOM 458 CZ TYR A 31 37.208 26.021 22.251 1.00 0.00 C ATOM 459 OH TYR A 31 37.176 26.058 20.894 1.00 0.00 O ATOM 460 OXT TYR A 31 37.489 24.146 29.562 1.00 0.00 O1- ATOM 0 H TYR A 31 37.129 23.544 26.209 1.00 0.00 H new ATOM 0 HA TYR A 31 39.121 25.246 27.233 1.00 0.00 H new ATOM 0 HB2 TYR A 31 36.113 25.699 26.883 1.00 0.00 H new ATOM 0 HB3 TYR A 31 37.336 26.953 26.942 1.00 0.00 H new ATOM 0 HD1 TYR A 31 35.200 26.746 24.921 1.00 0.00 H new ATOM 0 HD2 TYR A 31 39.234 25.220 24.893 1.00 0.00 H new ATOM 0 HE1 TYR A 31 35.193 26.776 22.439 1.00 0.00 H new ATOM 0 HE2 TYR A 31 39.238 25.281 22.400 1.00 0.00 H new ATOM 0 HH TYR A 31 38.033 25.743 20.538 1.00 0.00 H new TER 470 TYR A 31