USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 235 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+ 180:sc= 0 (180deg=0) 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 85:sc= 1.3 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 1 N ALA A 1 26.077 18.805 21.086 1.00 0.00 N ATOM 2 CA ALA A 1 25.721 20.236 21.001 1.00 0.00 C ATOM 3 C ALA A 1 24.515 20.541 21.899 1.00 0.00 C ATOM 4 O ALA A 1 23.500 19.845 21.822 1.00 0.00 O ATOM 5 CB ALA A 1 25.463 20.649 19.546 1.00 0.00 C ATOM 0 H1 ALA A 1 26.895 18.614 20.473 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.317 18.565 22.069 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.270 18.227 20.776 1.00 0.00 H new ATOM 0 HA ALA A 1 26.563 20.827 21.362 1.00 0.00 H new ATOM 0 HB1 ALA A 1 25.203 21.707 19.509 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.361 20.475 18.954 1.00 0.00 H new ATOM 0 HB3 ALA A 1 24.641 20.059 19.140 1.00 0.00 H new ATOM 13 N PHE A 2 24.622 21.565 22.756 1.00 0.00 N ATOM 14 CA PHE A 2 23.543 22.072 23.615 1.00 0.00 C ATOM 15 C PHE A 2 23.647 23.593 23.777 1.00 0.00 C ATOM 16 O PHE A 2 24.750 24.144 23.785 1.00 0.00 O ATOM 17 CB PHE A 2 23.571 21.409 25.004 1.00 0.00 C ATOM 18 CG PHE A 2 23.419 19.898 25.031 1.00 0.00 C ATOM 19 CD1 PHE A 2 22.149 19.311 24.864 1.00 0.00 C ATOM 20 CD2 PHE A 2 24.537 19.078 25.251 1.00 0.00 C ATOM 21 CE1 PHE A 2 22.008 17.913 24.895 1.00 0.00 C ATOM 22 CE2 PHE A 2 24.394 17.678 25.286 1.00 0.00 C ATOM 23 CZ PHE A 2 23.132 17.094 25.114 1.00 0.00 C ATOM 0 H PHE A 2 25.493 22.082 22.875 1.00 0.00 H new ATOM 0 HA PHE A 2 22.600 21.823 23.128 1.00 0.00 H new ATOM 0 HB2 PHE A 2 24.513 21.667 25.487 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.774 21.844 25.607 1.00 0.00 H new ATOM 0 HD1 PHE A 2 21.282 19.937 24.712 1.00 0.00 H new ATOM 0 HD2 PHE A 2 25.511 19.523 25.394 1.00 0.00 H new ATOM 0 HE1 PHE A 2 21.035 17.466 24.751 1.00 0.00 H new ATOM 0 HE2 PHE A 2 25.260 17.052 25.446 1.00 0.00 H new ATOM 0 HZ PHE A 2 23.022 16.020 25.149 1.00 0.00 H new ATOM 33 N CYS A 3 22.513 24.275 23.958 1.00 0.00 N ATOM 34 CA CYS A 3 22.483 25.708 24.257 1.00 0.00 C ATOM 35 C CYS A 3 22.904 26.012 25.703 1.00 0.00 C ATOM 36 O CYS A 3 22.062 26.058 26.598 1.00 0.00 O ATOM 37 CB CYS A 3 21.079 26.244 23.967 1.00 0.00 C ATOM 38 SG CYS A 3 20.692 26.478 22.214 1.00 0.00 S ATOM 0 H CYS A 3 21.589 23.848 23.901 1.00 0.00 H new ATOM 0 HA CYS A 3 23.210 26.210 23.618 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.349 25.557 24.395 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.958 27.198 24.480 1.00 0.00 H new ATOM 43 N ASN A 4 24.183 26.328 25.931 1.00 0.00 N ATOM 44 CA ASN A 4 24.701 26.845 27.206 1.00 0.00 C ATOM 45 C ASN A 4 24.477 28.369 27.254 1.00 0.00 C ATOM 46 O ASN A 4 25.400 29.167 27.413 1.00 0.00 O ATOM 47 CB ASN A 4 26.169 26.424 27.375 1.00 0.00 C ATOM 48 CG ASN A 4 26.393 24.927 27.251 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.244 24.486 26.494 1.00 0.00 O ATOM 50 ND2 ASN A 4 25.639 24.101 27.940 1.00 0.00 N ATOM 0 H ASN A 4 24.906 26.230 25.218 1.00 0.00 H new ATOM 0 HA ASN A 4 24.166 26.420 28.055 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.773 26.936 26.626 1.00 0.00 H new ATOM 0 HB3 ASN A 4 26.523 26.756 28.351 1.00 0.00 H new ATOM 0 HD21 ASN A 4 25.765 23.094 27.842 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.928 24.467 28.573 1.00 0.00 H new ATOM 57 N LEU A 5 23.219 28.759 27.063 1.00 0.00 N ATOM 58 CA LEU A 5 22.781 30.126 26.817 1.00 0.00 C ATOM 59 C LEU A 5 23.273 31.165 27.840 1.00 0.00 C ATOM 60 O LEU A 5 23.598 32.269 27.420 1.00 0.00 O ATOM 61 CB LEU A 5 21.253 30.131 26.629 1.00 0.00 C ATOM 62 CG LEU A 5 20.645 31.431 26.072 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.288 31.853 24.754 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.146 31.234 25.857 1.00 0.00 C ATOM 0 H LEU A 5 22.443 28.098 27.077 1.00 0.00 H new ATOM 0 HA LEU A 5 23.261 30.462 25.898 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.987 29.313 25.960 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.788 29.919 27.592 1.00 0.00 H new ATOM 0 HG LEU A 5 20.832 32.220 26.800 1.00 0.00 H new ATOM 0 HD11 LEU A 5 20.825 32.775 24.402 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.355 32.018 24.906 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.144 31.068 24.011 1.00 0.00 H new ATOM 0 HD21 LEU A 5 18.711 32.152 25.463 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.984 30.422 25.148 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.672 30.987 26.807 1.00 0.00 H new ATOM 76 N ARG A 6 23.445 30.832 29.127 1.00 0.00 N ATOM 77 CA ARG A 6 24.049 31.733 30.120 1.00 0.00 C ATOM 78 C ARG A 6 25.504 32.084 29.788 1.00 0.00 C ATOM 79 O ARG A 6 25.866 33.261 29.767 1.00 0.00 O ATOM 80 CB ARG A 6 23.943 31.080 31.506 1.00 0.00 C ATOM 81 CG ARG A 6 24.384 32.014 32.645 1.00 0.00 C ATOM 82 CD ARG A 6 24.497 31.243 33.962 1.00 0.00 C ATOM 83 NE ARG A 6 25.598 30.261 33.945 1.00 0.00 N ATOM 84 CZ ARG A 6 26.884 30.499 34.135 1.00 0.00 C ATOM 85 NH1 ARG A 6 27.746 29.528 34.151 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 27.382 31.687 34.316 1.00 0.00 N ATOM 0 H ARG A 6 23.169 29.928 29.510 1.00 0.00 H new ATOM 0 HA ARG A 6 23.502 32.676 30.108 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.913 30.769 31.677 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.556 30.179 31.525 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.344 32.467 32.399 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.666 32.827 32.754 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.654 31.947 34.780 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.557 30.728 34.160 1.00 0.00 H new ATOM 0 HE ARG A 6 25.338 29.291 33.767 1.00 0.00 H new ATOM 0 HH11 ARG A 6 27.434 28.566 34.016 1.00 0.00 H new ATOM 0 HH12 ARG A 6 28.735 29.727 34.299 1.00 0.00 H new ATOM 0 HH21 ARG A 6 26.769 32.502 34.317 1.00 0.00 H new ATOM 0 HH22 ARG A 6 28.385 31.803 34.457 1.00 0.00 H new ATOM 100 N ARG A 7 26.334 31.076 29.486 1.00 0.00 N ATOM 101 CA ARG A 7 27.745 31.269 29.088 1.00 0.00 C ATOM 102 C ARG A 7 27.873 31.991 27.749 1.00 0.00 C ATOM 103 O ARG A 7 28.814 32.769 27.585 1.00 0.00 O ATOM 104 CB ARG A 7 28.463 29.917 29.028 1.00 0.00 C ATOM 105 CG ARG A 7 28.820 29.366 30.415 1.00 0.00 C ATOM 106 CD ARG A 7 29.524 28.013 30.247 1.00 0.00 C ATOM 107 NE ARG A 7 30.014 27.454 31.521 1.00 0.00 N ATOM 108 CZ ARG A 7 30.532 26.246 31.692 1.00 0.00 C ATOM 109 NH1 ARG A 7 30.711 25.398 30.725 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 30.884 25.841 32.874 1.00 0.00 N ATOM 0 H ARG A 7 26.049 30.097 29.510 1.00 0.00 H new ATOM 0 HA ARG A 7 28.214 31.899 29.843 1.00 0.00 H new ATOM 0 HB2 ARG A 7 27.829 29.198 28.510 1.00 0.00 H new ATOM 0 HB3 ARG A 7 29.374 30.021 28.439 1.00 0.00 H new ATOM 0 HG2 ARG A 7 29.469 30.065 30.943 1.00 0.00 H new ATOM 0 HG3 ARG A 7 27.919 29.250 31.018 1.00 0.00 H new ATOM 0 HD2 ARG A 7 28.833 27.305 29.788 1.00 0.00 H new ATOM 0 HD3 ARG A 7 30.363 28.129 29.561 1.00 0.00 H new ATOM 0 HE ARG A 7 29.948 28.051 32.345 1.00 0.00 H new ATOM 0 HH11 ARG A 7 30.448 25.648 29.772 1.00 0.00 H new ATOM 0 HH12 ARG A 7 31.115 24.482 30.919 1.00 0.00 H new ATOM 0 HH21 ARG A 7 30.763 26.454 33.680 1.00 0.00 H new ATOM 0 HH22 ARG A 7 31.282 24.910 32.997 1.00 0.00 H new ATOM 124 N CYS A 8 26.895 31.828 26.853 1.00 0.00 N ATOM 125 CA CYS A 8 26.775 32.622 25.629 1.00 0.00 C ATOM 126 C CYS A 8 26.408 34.080 25.955 1.00 0.00 C ATOM 127 O CYS A 8 27.084 35.006 25.517 1.00 0.00 O ATOM 128 CB CYS A 8 25.723 31.999 24.696 1.00 0.00 C ATOM 129 SG CYS A 8 25.999 30.267 24.208 1.00 0.00 S ATOM 0 H CYS A 8 26.156 31.133 26.960 1.00 0.00 H new ATOM 0 HA CYS A 8 27.740 32.622 25.122 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.751 32.066 25.184 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.667 32.604 23.791 1.00 0.00 H new ATOM 134 N GLU A 9 25.366 34.299 26.759 1.00 0.00 N ATOM 135 CA GLU A 9 24.832 35.628 27.071 1.00 0.00 C ATOM 136 C GLU A 9 25.872 36.529 27.744 1.00 0.00 C ATOM 137 O GLU A 9 25.987 37.692 27.364 1.00 0.00 O ATOM 138 CB GLU A 9 23.576 35.541 27.963 1.00 0.00 C ATOM 139 CG GLU A 9 22.279 35.317 27.172 1.00 0.00 C ATOM 140 CD GLU A 9 21.041 35.500 28.061 1.00 0.00 C ATOM 141 OE1 GLU A 9 20.825 36.624 28.580 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.226 34.552 28.190 1.00 0.00 O1- ATOM 0 H GLU A 9 24.859 33.544 27.221 1.00 0.00 H new ATOM 0 HA GLU A 9 24.559 36.074 26.114 1.00 0.00 H new ATOM 0 HB2 GLU A 9 23.702 34.727 28.677 1.00 0.00 H new ATOM 0 HB3 GLU A 9 23.486 36.461 28.541 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.235 36.016 26.337 1.00 0.00 H new ATOM 0 HG3 GLU A 9 22.279 34.313 26.748 1.00 0.00 H new ATOM 149 N LEU A 10 26.647 36.018 28.705 1.00 0.00 N ATOM 150 CA LEU A 10 27.655 36.803 29.432 1.00 0.00 C ATOM 151 C LEU A 10 28.847 37.184 28.534 1.00 0.00 C ATOM 152 O LEU A 10 29.387 38.292 28.631 1.00 0.00 O ATOM 153 CB LEU A 10 28.027 36.082 30.747 1.00 0.00 C ATOM 154 CG LEU A 10 28.959 34.863 30.635 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.438 35.257 30.714 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.701 33.887 31.787 1.00 0.00 C ATOM 0 H LEU A 10 26.594 35.044 29.004 1.00 0.00 H new ATOM 0 HA LEU A 10 27.235 37.766 29.722 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.497 36.808 31.410 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.104 35.760 31.230 1.00 0.00 H new ATOM 0 HG LEU A 10 28.748 34.408 29.667 1.00 0.00 H new ATOM 0 HD11 LEU A 10 31.057 34.364 30.630 1.00 0.00 H new ATOM 0 HD12 LEU A 10 30.676 35.941 29.900 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.634 35.746 31.668 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.368 33.030 31.694 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.885 34.389 32.737 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.666 33.547 31.751 1.00 0.00 H new ATOM 168 N SER A 11 29.219 36.299 27.603 1.00 0.00 N ATOM 169 CA SER A 11 30.205 36.581 26.555 1.00 0.00 C ATOM 170 C SER A 11 29.712 37.690 25.617 1.00 0.00 C ATOM 171 O SER A 11 30.454 38.638 25.350 1.00 0.00 O ATOM 172 CB SER A 11 30.535 35.286 25.788 1.00 0.00 C ATOM 173 OG SER A 11 31.152 35.541 24.537 1.00 0.00 O ATOM 0 H SER A 11 28.838 35.354 27.556 1.00 0.00 H new ATOM 0 HA SER A 11 31.122 36.945 27.019 1.00 0.00 H new ATOM 0 HB2 SER A 11 31.194 34.665 26.395 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.619 34.718 25.629 1.00 0.00 H new ATOM 0 HG SER A 11 31.344 34.691 24.088 1.00 0.00 H new ATOM 179 N CYS A 12 28.464 37.608 25.146 1.00 0.00 N ATOM 180 CA CYS A 12 27.924 38.582 24.191 1.00 0.00 C ATOM 181 C CYS A 12 27.591 39.930 24.863 1.00 0.00 C ATOM 182 O CYS A 12 27.903 40.989 24.315 1.00 0.00 O ATOM 183 CB CYS A 12 26.743 37.955 23.439 1.00 0.00 C ATOM 184 SG CYS A 12 27.216 36.444 22.551 1.00 0.00 S ATOM 0 H CYS A 12 27.806 36.875 25.411 1.00 0.00 H new ATOM 0 HA CYS A 12 28.688 38.828 23.453 1.00 0.00 H new ATOM 0 HB2 CYS A 12 25.946 37.724 24.146 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.340 38.679 22.731 1.00 0.00 H new ATOM 189 N ARG A 13 27.083 39.922 26.104 1.00 0.00 N ATOM 190 CA ARG A 13 26.842 41.124 26.922 1.00 0.00 C ATOM 191 C ARG A 13 28.139 41.889 27.202 1.00 0.00 C ATOM 192 O ARG A 13 28.137 43.117 27.159 1.00 0.00 O ATOM 193 CB ARG A 13 26.124 40.689 28.216 1.00 0.00 C ATOM 194 CG ARG A 13 25.642 41.845 29.105 1.00 0.00 C ATOM 195 CD ARG A 13 24.890 41.330 30.342 1.00 0.00 C ATOM 196 NE ARG A 13 25.776 40.605 31.269 1.00 0.00 N ATOM 197 CZ ARG A 13 25.416 39.875 32.312 1.00 0.00 C ATOM 198 NH1 ARG A 13 24.180 39.734 32.703 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.319 39.255 33.005 1.00 0.00 N ATOM 0 H ARG A 13 26.821 39.059 26.580 1.00 0.00 H new ATOM 0 HA ARG A 13 26.206 41.822 26.377 1.00 0.00 H new ATOM 0 HB2 ARG A 13 25.266 40.072 27.949 1.00 0.00 H new ATOM 0 HB3 ARG A 13 26.800 40.061 28.796 1.00 0.00 H new ATOM 0 HG2 ARG A 13 26.497 42.443 29.421 1.00 0.00 H new ATOM 0 HG3 ARG A 13 24.990 42.501 28.528 1.00 0.00 H new ATOM 0 HD2 ARG A 13 24.432 42.171 30.863 1.00 0.00 H new ATOM 0 HD3 ARG A 13 24.081 40.672 30.025 1.00 0.00 H new ATOM 0 HE ARG A 13 26.777 40.673 31.087 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.428 40.201 32.196 1.00 0.00 H new ATOM 0 HH12 ARG A 13 23.965 39.157 33.516 1.00 0.00 H new ATOM 0 HH21 ARG A 13 27.302 39.331 32.745 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.046 38.691 33.810 1.00 0.00 H new ATOM 213 N SER A 14 29.268 41.187 27.347 1.00 0.00 N ATOM 214 CA SER A 14 30.620 41.783 27.438 1.00 0.00 C ATOM 215 C SER A 14 31.115 42.455 26.140 1.00 0.00 C ATOM 216 O SER A 14 32.206 43.023 26.121 1.00 0.00 O ATOM 217 CB SER A 14 31.638 40.735 27.909 1.00 0.00 C ATOM 218 OG SER A 14 31.249 40.201 29.165 1.00 0.00 O ATOM 0 H SER A 14 29.276 40.169 27.406 1.00 0.00 H new ATOM 0 HA SER A 14 30.533 42.584 28.172 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.713 39.934 27.173 1.00 0.00 H new ATOM 0 HB3 SER A 14 32.626 41.188 27.989 1.00 0.00 H new ATOM 0 HG SER A 14 30.609 39.472 29.026 1.00 0.00 H new ATOM 224 N LEU A 15 30.320 42.395 25.063 1.00 0.00 N ATOM 225 CA LEU A 15 30.505 43.089 23.780 1.00 0.00 C ATOM 226 C LEU A 15 29.283 43.956 23.395 1.00 0.00 C ATOM 227 O LEU A 15 29.196 44.429 22.264 1.00 0.00 O ATOM 228 CB LEU A 15 30.833 42.047 22.683 1.00 0.00 C ATOM 229 CG LEU A 15 32.100 41.208 22.933 1.00 0.00 C ATOM 230 CD1 LEU A 15 32.201 40.114 21.873 1.00 0.00 C ATOM 231 CD2 LEU A 15 33.374 42.053 22.873 1.00 0.00 C ATOM 0 H LEU A 15 29.475 41.823 25.064 1.00 0.00 H new ATOM 0 HA LEU A 15 31.340 43.782 23.881 1.00 0.00 H new ATOM 0 HB2 LEU A 15 29.984 41.371 22.581 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.943 42.567 21.732 1.00 0.00 H new ATOM 0 HG LEU A 15 32.015 40.783 23.933 1.00 0.00 H new ATOM 0 HD11 LEU A 15 33.097 39.519 22.048 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.322 39.471 21.928 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.256 40.569 20.884 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.241 41.418 23.055 1.00 0.00 H new ATOM 0 HD22 LEU A 15 33.461 42.511 21.888 1.00 0.00 H new ATOM 0 HD23 LEU A 15 33.329 42.833 23.633 1.00 0.00 H new ATOM 243 N GLY A 16 28.319 44.156 24.299 1.00 0.00 N ATOM 244 CA GLY A 16 27.099 44.943 24.057 1.00 0.00 C ATOM 245 C GLY A 16 25.974 44.231 23.281 1.00 0.00 C ATOM 246 O GLY A 16 24.884 44.795 23.148 1.00 0.00 O ATOM 0 H GLY A 16 28.363 43.768 25.241 1.00 0.00 H new ATOM 0 HA2 GLY A 16 26.701 45.264 25.020 1.00 0.00 H new ATOM 0 HA3 GLY A 16 27.375 45.844 23.510 1.00 0.00 H new ATOM 250 N LEU A 17 26.206 43.008 22.799 1.00 0.00 N ATOM 251 CA LEU A 17 25.255 42.123 22.138 1.00 0.00 C ATOM 252 C LEU A 17 24.199 41.539 23.100 1.00 0.00 C ATOM 253 O LEU A 17 24.301 41.640 24.326 1.00 0.00 O ATOM 254 CB LEU A 17 26.078 40.993 21.488 1.00 0.00 C ATOM 255 CG LEU A 17 26.674 41.337 20.136 1.00 0.00 C ATOM 256 CD1 LEU A 17 27.598 42.553 20.068 1.00 0.00 C ATOM 257 CD2 LEU A 17 27.415 40.145 19.537 1.00 0.00 C ATOM 0 H LEU A 17 27.131 42.583 22.867 1.00 0.00 H new ATOM 0 HA LEU A 17 24.689 42.691 21.400 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.886 40.715 22.165 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.440 40.116 21.376 1.00 0.00 H new ATOM 0 HG LEU A 17 25.789 41.607 19.559 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.952 42.684 19.046 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.051 43.443 20.379 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.450 42.400 20.730 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.830 40.424 18.569 1.00 0.00 H new ATOM 0 HD22 LEU A 17 28.222 39.845 20.205 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.722 39.313 19.409 1.00 0.00 H new ATOM 269 N LEU A 18 23.204 40.876 22.508 1.00 0.00 N ATOM 270 CA LEU A 18 22.224 40.017 23.167 1.00 0.00 C ATOM 271 C LEU A 18 22.276 38.628 22.524 1.00 0.00 C ATOM 272 O LEU A 18 22.362 38.491 21.304 1.00 0.00 O ATOM 273 CB LEU A 18 20.828 40.647 23.083 1.00 0.00 C ATOM 274 CG LEU A 18 19.671 39.817 23.672 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.822 39.601 25.178 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.343 40.532 23.423 1.00 0.00 C ATOM 0 H LEU A 18 23.054 40.928 21.500 1.00 0.00 H new ATOM 0 HA LEU A 18 22.459 39.912 24.226 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.855 41.609 23.595 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.606 40.849 22.035 1.00 0.00 H new ATOM 0 HG LEU A 18 19.692 38.846 23.178 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.983 39.011 25.547 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.754 39.072 25.378 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.837 40.566 25.684 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.528 39.941 23.841 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.363 41.512 23.899 1.00 0.00 H new ATOM 0 HD23 LEU A 18 18.190 40.653 22.351 1.00 0.00 H new ATOM 288 N GLY A 19 22.230 37.602 23.361 1.00 0.00 N ATOM 289 CA GLY A 19 22.334 36.187 22.983 1.00 0.00 C ATOM 290 C GLY A 19 21.035 35.398 23.114 1.00 0.00 C ATOM 291 O GLY A 19 20.317 35.540 24.099 1.00 0.00 O ATOM 0 H GLY A 19 22.114 37.731 24.366 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.679 36.125 21.951 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.095 35.714 23.603 1.00 0.00 H new ATOM 295 N LYS A 20 20.720 34.567 22.117 1.00 0.00 N ATOM 296 CA LYS A 20 19.526 33.707 22.037 1.00 0.00 C ATOM 297 C LYS A 20 19.904 32.282 21.580 1.00 0.00 C ATOM 298 O LYS A 20 20.762 32.107 20.713 1.00 0.00 O ATOM 299 CB LYS A 20 18.508 34.314 21.049 1.00 0.00 C ATOM 300 CG LYS A 20 17.942 35.693 21.431 1.00 0.00 C ATOM 301 CD LYS A 20 16.994 35.667 22.640 1.00 0.00 C ATOM 302 CE LYS A 20 16.425 37.071 22.881 1.00 0.00 C ATOM 303 NZ LYS A 20 15.400 37.069 23.948 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.320 34.467 21.298 1.00 0.00 H new ATOM 0 HA LYS A 20 19.081 33.646 23.030 1.00 0.00 H new ATOM 0 HB2 LYS A 20 18.984 34.396 20.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 17.676 33.618 20.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.771 36.367 21.647 1.00 0.00 H new ATOM 0 HG3 LYS A 20 17.410 36.106 20.574 1.00 0.00 H new ATOM 0 HD2 LYS A 20 16.183 34.961 22.463 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.528 35.324 23.526 1.00 0.00 H new ATOM 0 HE2 LYS A 20 17.233 37.750 23.154 1.00 0.00 H new ATOM 0 HE3 LYS A 20 15.988 37.450 21.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.038 38.034 24.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 14.617 36.441 23.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.823 36.731 24.836 1.00 0.00 H new ATOM 317 N CYS A 21 19.278 31.251 22.151 1.00 0.00 N ATOM 318 CA CYS A 21 19.373 29.869 21.647 1.00 0.00 C ATOM 319 C CYS A 21 18.505 29.659 20.387 1.00 0.00 C ATOM 320 O CYS A 21 17.393 30.189 20.309 1.00 0.00 O ATOM 321 CB CYS A 21 18.935 28.906 22.753 1.00 0.00 C ATOM 322 SG CYS A 21 18.780 27.163 22.277 1.00 0.00 S ATOM 0 H CYS A 21 18.688 31.345 22.978 1.00 0.00 H new ATOM 0 HA CYS A 21 20.408 29.674 21.365 1.00 0.00 H new ATOM 0 HB2 CYS A 21 19.651 28.976 23.572 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.973 29.243 23.140 1.00 0.00 H new ATOM 327 N ILE A 22 19.006 28.905 19.399 1.00 0.00 N ATOM 328 CA ILE A 22 18.220 28.424 18.242 1.00 0.00 C ATOM 329 C ILE A 22 17.491 27.117 18.615 1.00 0.00 C ATOM 330 O ILE A 22 16.257 27.048 18.562 1.00 0.00 O ATOM 331 CB ILE A 22 19.144 28.242 17.011 1.00 0.00 C ATOM 332 CG1 ILE A 22 19.816 29.572 16.595 1.00 0.00 C ATOM 333 CG2 ILE A 22 18.368 27.639 15.826 1.00 0.00 C ATOM 334 CD1 ILE A 22 20.977 29.358 15.615 1.00 0.00 C ATOM 0 H ILE A 22 19.981 28.605 19.376 1.00 0.00 H new ATOM 0 HA ILE A 22 17.464 29.163 17.977 1.00 0.00 H new ATOM 0 HB ILE A 22 19.933 27.548 17.301 1.00 0.00 H new ATOM 0 HG12 ILE A 22 19.072 30.224 16.137 1.00 0.00 H new ATOM 0 HG13 ILE A 22 20.184 30.084 17.484 1.00 0.00 H new ATOM 0 HG21 ILE A 22 19.038 27.521 14.974 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.968 26.666 16.110 1.00 0.00 H new ATOM 0 HG23 ILE A 22 17.548 28.303 15.553 1.00 0.00 H new ATOM 0 HD11 ILE A 22 21.415 30.321 15.354 1.00 0.00 H new ATOM 0 HD12 ILE A 22 21.735 28.729 16.081 1.00 0.00 H new ATOM 0 HD13 ILE A 22 20.607 28.871 14.713 1.00 0.00 H new ATOM 346 N GLY A 23 18.269 26.105 19.015 1.00 0.00 N ATOM 347 CA GLY A 23 17.804 24.784 19.451 1.00 0.00 C ATOM 348 C GLY A 23 18.922 23.969 20.113 1.00 0.00 C ATOM 349 O GLY A 23 18.735 23.502 21.238 1.00 0.00 O ATOM 0 H GLY A 23 19.285 26.188 19.045 1.00 0.00 H new ATOM 0 HA2 GLY A 23 16.979 24.904 20.153 1.00 0.00 H new ATOM 0 HA3 GLY A 23 17.415 24.235 18.593 1.00 0.00 H new ATOM 353 N GLU A 24 20.087 23.885 19.461 1.00 0.00 N ATOM 354 CA GLU A 24 21.339 23.332 20.008 1.00 0.00 C ATOM 355 C GLU A 24 22.544 24.299 19.908 1.00 0.00 C ATOM 356 O GLU A 24 23.582 24.046 20.522 1.00 0.00 O ATOM 357 CB GLU A 24 21.642 21.947 19.396 1.00 0.00 C ATOM 358 CG GLU A 24 22.222 21.921 17.971 1.00 0.00 C ATOM 359 CD GLU A 24 21.195 21.552 16.898 1.00 0.00 C ATOM 360 OE1 GLU A 24 20.844 20.346 16.790 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.795 22.449 16.120 1.00 0.00 O1- ATOM 0 H GLU A 24 20.192 24.212 18.501 1.00 0.00 H new ATOM 0 HA GLU A 24 21.178 23.200 21.078 1.00 0.00 H new ATOM 0 HB2 GLU A 24 22.341 21.432 20.055 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.718 21.368 19.396 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.640 22.901 17.740 1.00 0.00 H new ATOM 0 HG3 GLU A 24 23.045 21.207 17.936 1.00 0.00 H new ATOM 368 N GLU A 25 22.429 25.397 19.150 1.00 0.00 N ATOM 369 CA GLU A 25 23.430 26.465 19.025 1.00 0.00 C ATOM 370 C GLU A 25 22.939 27.821 19.561 1.00 0.00 C ATOM 371 O GLU A 25 21.762 28.177 19.452 1.00 0.00 O ATOM 372 CB GLU A 25 23.849 26.668 17.554 1.00 0.00 C ATOM 373 CG GLU A 25 24.428 25.454 16.812 1.00 0.00 C ATOM 374 CD GLU A 25 25.779 24.966 17.342 1.00 0.00 C ATOM 375 OE1 GLU A 25 26.287 25.456 18.382 1.00 0.00 O ATOM 376 OE2 GLU A 25 26.361 24.050 16.706 1.00 0.00 O1- ATOM 0 H GLU A 25 21.600 25.573 18.582 1.00 0.00 H new ATOM 0 HA GLU A 25 24.275 26.133 19.628 1.00 0.00 H new ATOM 0 HB2 GLU A 25 22.978 27.017 17.000 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.589 27.468 17.521 1.00 0.00 H new ATOM 0 HG2 GLU A 25 23.712 24.634 16.871 1.00 0.00 H new ATOM 0 HG3 GLU A 25 24.537 25.708 15.757 1.00 0.00 H new ATOM 383 N CYS A 26 23.873 28.628 20.070 1.00 0.00 N ATOM 384 CA CYS A 26 23.659 30.043 20.395 1.00 0.00 C ATOM 385 C CYS A 26 23.835 30.953 19.158 1.00 0.00 C ATOM 386 O CYS A 26 24.679 30.706 18.285 1.00 0.00 O ATOM 387 CB CYS A 26 24.644 30.459 21.498 1.00 0.00 C ATOM 388 SG CYS A 26 24.325 29.770 23.143 1.00 0.00 S ATOM 0 H CYS A 26 24.821 28.310 20.273 1.00 0.00 H new ATOM 0 HA CYS A 26 22.632 30.162 20.741 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.648 30.166 21.191 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.638 31.546 21.573 1.00 0.00 H new ATOM 393 N LYS A 27 23.082 32.055 19.110 1.00 0.00 N ATOM 394 CA LYS A 27 23.206 33.158 18.150 1.00 0.00 C ATOM 395 C LYS A 27 23.210 34.489 18.908 1.00 0.00 C ATOM 396 O LYS A 27 22.339 34.703 19.748 1.00 0.00 O ATOM 397 CB LYS A 27 22.037 33.044 17.154 1.00 0.00 C ATOM 398 CG LYS A 27 22.265 33.865 15.877 1.00 0.00 C ATOM 399 CD LYS A 27 21.267 33.494 14.773 1.00 0.00 C ATOM 400 CE LYS A 27 19.865 34.072 14.993 1.00 0.00 C ATOM 401 NZ LYS A 27 18.920 33.592 13.959 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.326 32.211 19.777 1.00 0.00 H new ATOM 0 HA LYS A 27 24.141 33.110 17.592 1.00 0.00 H new ATOM 0 HB2 LYS A 27 21.893 31.997 16.887 1.00 0.00 H new ATOM 0 HB3 LYS A 27 21.119 33.379 17.637 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.174 34.927 16.107 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.281 33.703 15.517 1.00 0.00 H new ATOM 0 HD2 LYS A 27 21.650 33.847 13.815 1.00 0.00 H new ATOM 0 HD3 LYS A 27 21.197 32.408 14.708 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.502 33.788 15.981 1.00 0.00 H new ATOM 0 HE3 LYS A 27 19.910 35.161 14.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 17.979 33.999 14.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 19.256 33.885 13.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 18.861 32.554 13.998 1.00 0.00 H new ATOM 415 N CYS A 28 24.171 35.371 18.637 1.00 0.00 N ATOM 416 CA CYS A 28 24.242 36.698 19.255 1.00 0.00 C ATOM 417 C CYS A 28 24.172 37.824 18.224 1.00 0.00 C ATOM 418 O CYS A 28 24.838 37.786 17.186 1.00 0.00 O ATOM 419 CB CYS A 28 25.490 36.853 20.131 1.00 0.00 C ATOM 420 SG CYS A 28 25.528 35.820 21.611 1.00 0.00 S ATOM 0 H CYS A 28 24.928 35.186 17.979 1.00 0.00 H new ATOM 0 HA CYS A 28 23.364 36.780 19.895 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.368 36.626 19.527 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.573 37.897 20.434 1.00 0.00 H new ATOM 425 N VAL A 29 23.395 38.856 18.540 1.00 0.00 N ATOM 426 CA VAL A 29 23.063 39.989 17.657 1.00 0.00 C ATOM 427 C VAL A 29 23.116 41.310 18.439 1.00 0.00 C ATOM 428 O VAL A 29 23.081 41.286 19.671 1.00 0.00 O ATOM 429 CB VAL A 29 21.674 39.794 17.002 1.00 0.00 C ATOM 430 CG1 VAL A 29 21.657 38.579 16.064 1.00 0.00 C ATOM 431 CG2 VAL A 29 20.537 39.643 18.024 1.00 0.00 C ATOM 0 H VAL A 29 22.956 38.937 19.457 1.00 0.00 H new ATOM 0 HA VAL A 29 23.805 40.029 16.860 1.00 0.00 H new ATOM 0 HB VAL A 29 21.499 40.706 16.432 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.666 38.474 15.623 1.00 0.00 H new ATOM 0 HG12 VAL A 29 22.393 38.720 15.273 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.900 37.679 16.630 1.00 0.00 H new ATOM 0 HG21 VAL A 29 19.591 39.510 17.499 1.00 0.00 H new ATOM 0 HG22 VAL A 29 20.727 38.775 18.655 1.00 0.00 H new ATOM 0 HG23 VAL A 29 20.485 40.537 18.645 1.00 0.00 H new ATOM 441 N PRO A 30 23.207 42.475 17.773 1.00 0.00 N ATOM 442 CA PRO A 30 23.100 43.773 18.444 1.00 0.00 C ATOM 443 C PRO A 30 21.747 43.979 19.144 1.00 0.00 C ATOM 444 O PRO A 30 20.742 43.365 18.763 1.00 0.00 O ATOM 445 CB PRO A 30 23.333 44.827 17.356 1.00 0.00 C ATOM 446 CG PRO A 30 24.099 44.073 16.271 1.00 0.00 C ATOM 447 CD PRO A 30 23.500 42.670 16.360 1.00 0.00 C ATOM 0 HA PRO A 30 23.836 43.845 19.245 1.00 0.00 H new ATOM 0 HB2 PRO A 30 22.392 45.225 16.977 1.00 0.00 H new ATOM 0 HB3 PRO A 30 23.907 45.673 17.735 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.950 44.516 15.286 1.00 0.00 H new ATOM 0 HG3 PRO A 30 25.172 44.069 16.460 1.00 0.00 H new ATOM 0 HD2 PRO A 30 22.597 42.587 15.755 1.00 0.00 H new ATOM 0 HD3 PRO A 30 24.199 41.918 15.994 1.00 0.00 H new ATOM 455 N ALA A 31 21.713 44.862 20.145 1.00 0.00 N ATOM 456 CA ALA A 31 20.485 45.247 20.849 1.00 0.00 C ATOM 457 C ALA A 31 19.538 46.078 19.962 1.00 0.00 C ATOM 458 O ALA A 31 18.331 45.755 19.937 1.00 0.00 O ATOM 459 CB ALA A 31 20.858 45.933 22.170 1.00 0.00 C ATOM 460 OXT ALA A 31 20.001 47.012 19.259 1.00 0.00 O1- ATOM 0 H ALA A 31 22.546 45.336 20.494 1.00 0.00 H new ATOM 0 HA ALA A 31 19.910 44.353 21.090 1.00 0.00 H new ATOM 0 HB1 ALA A 31 19.950 46.222 22.699 1.00 0.00 H new ATOM 0 HB2 ALA A 31 21.434 45.244 22.788 1.00 0.00 H new ATOM 0 HB3 ALA A 31 21.455 46.821 21.963 1.00 0.00 H new TER 466 ALA A 31