USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ 128:sc= 0.00524 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.197 K(o=-0.2,f=-4.1!) USER MOD Single : A 13 SER OG : rot -42:sc= 1.25 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0288 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 1.18 (180deg=1.11) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 44.242 16.083 13.506 1.00 0.00 N ATOM 2 CA GLY A 1 43.191 15.315 14.190 1.00 0.00 C ATOM 3 C GLY A 1 41.792 15.832 13.890 1.00 0.00 C ATOM 4 O GLY A 1 41.586 17.035 13.727 1.00 0.00 O ATOM 0 H1 GLY A 1 44.957 16.386 14.198 1.00 0.00 H new ATOM 0 H2 GLY A 1 44.692 15.487 12.782 1.00 0.00 H new ATOM 0 H3 GLY A 1 43.822 16.920 13.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 43.259 14.269 13.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 43.363 15.350 15.266 1.00 0.00 H new ATOM 10 N SER A 2 40.816 14.921 13.829 1.00 0.00 N ATOM 11 CA SER A 2 39.376 15.192 13.673 1.00 0.00 C ATOM 12 C SER A 2 38.695 15.442 15.033 1.00 0.00 C ATOM 13 O SER A 2 38.770 14.602 15.937 1.00 0.00 O ATOM 14 CB SER A 2 38.732 13.996 12.952 1.00 0.00 C ATOM 15 OG SER A 2 37.346 14.175 12.717 1.00 0.00 O ATOM 0 H SER A 2 41.015 13.922 13.890 1.00 0.00 H new ATOM 0 HA SER A 2 39.244 16.099 13.084 1.00 0.00 H new ATOM 0 HB2 SER A 2 39.239 13.836 12.000 1.00 0.00 H new ATOM 0 HB3 SER A 2 38.881 13.096 13.548 1.00 0.00 H new ATOM 0 HG SER A 2 36.988 13.388 12.256 1.00 0.00 H new ATOM 21 N ALA A 3 38.006 16.578 15.184 1.00 0.00 N ATOM 22 CA ALA A 3 37.322 16.988 16.422 1.00 0.00 C ATOM 23 C ALA A 3 35.906 17.563 16.220 1.00 0.00 C ATOM 24 O ALA A 3 35.307 18.088 17.163 1.00 0.00 O ATOM 25 CB ALA A 3 38.213 17.982 17.182 1.00 0.00 C ATOM 0 H ALA A 3 37.904 17.258 14.431 1.00 0.00 H new ATOM 0 HA ALA A 3 37.168 16.080 17.006 1.00 0.00 H new ATOM 0 HB1 ALA A 3 37.713 18.290 18.100 1.00 0.00 H new ATOM 0 HB2 ALA A 3 39.162 17.506 17.428 1.00 0.00 H new ATOM 0 HB3 ALA A 3 38.397 18.856 16.558 1.00 0.00 H new ATOM 31 N PHE A 4 35.367 17.479 15.007 1.00 0.00 N ATOM 32 CA PHE A 4 34.065 18.054 14.657 1.00 0.00 C ATOM 33 C PHE A 4 32.889 17.342 15.352 1.00 0.00 C ATOM 34 O PHE A 4 33.019 16.241 15.900 1.00 0.00 O ATOM 35 CB PHE A 4 33.873 18.071 13.123 1.00 0.00 C ATOM 36 CG PHE A 4 33.163 16.849 12.571 1.00 0.00 C ATOM 37 CD1 PHE A 4 33.811 15.600 12.565 1.00 0.00 C ATOM 38 CD2 PHE A 4 31.819 16.937 12.162 1.00 0.00 C ATOM 39 CE1 PHE A 4 33.112 14.447 12.175 1.00 0.00 C ATOM 40 CE2 PHE A 4 31.121 15.781 11.764 1.00 0.00 C ATOM 41 CZ PHE A 4 31.767 14.535 11.777 1.00 0.00 C ATOM 0 H PHE A 4 35.825 17.005 14.228 1.00 0.00 H new ATOM 0 HA PHE A 4 34.064 19.080 15.025 1.00 0.00 H new ATOM 0 HB2 PHE A 4 33.307 18.961 12.849 1.00 0.00 H new ATOM 0 HB3 PHE A 4 34.850 18.156 12.647 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.847 15.528 12.861 1.00 0.00 H new ATOM 0 HD2 PHE A 4 31.321 17.895 12.153 1.00 0.00 H new ATOM 0 HE1 PHE A 4 33.610 13.489 12.181 1.00 0.00 H new ATOM 0 HE2 PHE A 4 30.090 15.853 11.449 1.00 0.00 H new ATOM 0 HZ PHE A 4 31.231 13.645 11.482 1.00 0.00 H new ATOM 51 N CYS A 5 31.710 17.950 15.268 1.00 0.00 N ATOM 52 CA CYS A 5 30.423 17.311 15.511 1.00 0.00 C ATOM 53 C CYS A 5 29.354 17.934 14.605 1.00 0.00 C ATOM 54 O CYS A 5 29.454 19.117 14.278 1.00 0.00 O ATOM 55 CB CYS A 5 30.079 17.512 16.986 1.00 0.00 C ATOM 56 SG CYS A 5 28.486 16.840 17.503 1.00 0.00 S ATOM 0 H CYS A 5 31.622 18.936 15.020 1.00 0.00 H new ATOM 0 HA CYS A 5 30.466 16.246 15.284 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.862 17.054 17.591 1.00 0.00 H new ATOM 0 HB3 CYS A 5 30.092 18.580 17.203 1.00 0.00 H new ATOM 61 N ASN A 6 28.302 17.191 14.248 1.00 0.00 N ATOM 62 CA ASN A 6 27.057 17.810 13.787 1.00 0.00 C ATOM 63 C ASN A 6 26.299 18.365 15.004 1.00 0.00 C ATOM 64 O ASN A 6 25.587 17.628 15.693 1.00 0.00 O ATOM 65 CB ASN A 6 26.246 16.814 12.943 1.00 0.00 C ATOM 66 CG ASN A 6 25.022 17.447 12.291 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.483 18.458 12.727 1.00 0.00 O ATOM 68 ND2 ASN A 6 24.562 16.890 11.199 1.00 0.00 N ATOM 0 H ASN A 6 28.287 16.171 14.269 1.00 0.00 H new ATOM 0 HA ASN A 6 27.260 18.652 13.126 1.00 0.00 H new ATOM 0 HB2 ASN A 6 26.888 16.395 12.168 1.00 0.00 H new ATOM 0 HB3 ASN A 6 25.927 15.985 13.575 1.00 0.00 H new ATOM 0 HD21 ASN A 6 23.761 17.297 10.717 1.00 0.00 H new ATOM 0 HD22 ASN A 6 25.005 16.049 10.830 1.00 0.00 H new ATOM 75 N LEU A 7 26.498 19.656 15.291 1.00 0.00 N ATOM 76 CA LEU A 7 25.924 20.319 16.461 1.00 0.00 C ATOM 77 C LEU A 7 24.402 20.491 16.331 1.00 0.00 C ATOM 78 O LEU A 7 23.696 20.338 17.325 1.00 0.00 O ATOM 79 CB LEU A 7 26.663 21.653 16.687 1.00 0.00 C ATOM 80 CG LEU A 7 26.208 22.450 17.927 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.467 21.697 19.235 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.969 23.772 17.989 1.00 0.00 C ATOM 0 H LEU A 7 27.067 20.273 14.711 1.00 0.00 H new ATOM 0 HA LEU A 7 26.065 19.694 17.342 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.730 21.449 16.777 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.531 22.278 15.804 1.00 0.00 H new ATOM 0 HG LEU A 7 25.134 22.609 17.826 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.129 22.302 20.076 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.923 20.753 19.225 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.534 21.500 19.336 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.648 24.336 18.865 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.039 23.573 18.057 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.764 24.352 17.089 1.00 0.00 H new ATOM 94 N ALA A 8 23.877 20.706 15.122 1.00 0.00 N ATOM 95 CA ALA A 8 22.441 20.853 14.873 1.00 0.00 C ATOM 96 C ALA A 8 21.642 19.585 15.240 1.00 0.00 C ATOM 97 O ALA A 8 20.549 19.685 15.804 1.00 0.00 O ATOM 98 CB ALA A 8 22.244 21.213 13.399 1.00 0.00 C ATOM 0 H ALA A 8 24.445 20.784 14.278 1.00 0.00 H new ATOM 0 HA ALA A 8 22.056 21.646 15.514 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.180 21.327 13.191 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.759 22.149 13.181 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.653 20.420 12.773 1.00 0.00 H new ATOM 104 N ALA A 9 22.216 18.402 14.992 1.00 0.00 N ATOM 105 CA ALA A 9 21.655 17.110 15.398 1.00 0.00 C ATOM 106 C ALA A 9 21.726 16.859 16.923 1.00 0.00 C ATOM 107 O ALA A 9 21.016 15.996 17.445 1.00 0.00 O ATOM 108 CB ALA A 9 22.389 16.015 14.614 1.00 0.00 C ATOM 0 H ALA A 9 23.102 18.315 14.493 1.00 0.00 H new ATOM 0 HA ALA A 9 20.590 17.104 15.166 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.993 15.039 14.895 1.00 0.00 H new ATOM 0 HB2 ALA A 9 22.243 16.172 13.545 1.00 0.00 H new ATOM 0 HB3 ALA A 9 23.454 16.054 14.844 1.00 0.00 H new ATOM 114 N CYS A 10 22.556 17.622 17.643 1.00 0.00 N ATOM 115 CA CYS A 10 22.690 17.580 19.099 1.00 0.00 C ATOM 116 C CYS A 10 21.800 18.629 19.801 1.00 0.00 C ATOM 117 O CYS A 10 21.126 18.307 20.780 1.00 0.00 O ATOM 118 CB CYS A 10 24.176 17.749 19.441 1.00 0.00 C ATOM 119 SG CYS A 10 24.558 17.755 21.210 1.00 0.00 S ATOM 0 H CYS A 10 23.173 18.309 17.210 1.00 0.00 H new ATOM 0 HA CYS A 10 22.337 16.619 19.473 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.736 16.944 18.966 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.530 18.683 19.005 1.00 0.00 H new ATOM 124 N GLU A 11 21.726 19.860 19.279 1.00 0.00 N ATOM 125 CA GLU A 11 20.953 20.985 19.835 1.00 0.00 C ATOM 126 C GLU A 11 19.491 20.639 20.140 1.00 0.00 C ATOM 127 O GLU A 11 18.972 21.012 21.194 1.00 0.00 O ATOM 128 CB GLU A 11 20.966 22.158 18.840 1.00 0.00 C ATOM 129 CG GLU A 11 22.270 22.970 18.842 1.00 0.00 C ATOM 130 CD GLU A 11 21.989 24.422 19.233 1.00 0.00 C ATOM 131 OE1 GLU A 11 21.511 25.205 18.375 1.00 0.00 O ATOM 132 OE2 GLU A 11 22.180 24.794 20.416 1.00 0.00 O ATOM 0 H GLU A 11 22.222 20.113 18.424 1.00 0.00 H new ATOM 0 HA GLU A 11 21.434 21.244 20.778 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.794 21.770 17.836 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.135 22.825 19.071 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.980 22.529 19.541 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.730 22.934 17.855 1.00 0.00 H new ATOM 139 N LEU A 12 18.837 19.875 19.259 1.00 0.00 N ATOM 140 CA LEU A 12 17.443 19.459 19.431 1.00 0.00 C ATOM 141 C LEU A 12 17.204 18.504 20.618 1.00 0.00 C ATOM 142 O LEU A 12 16.056 18.331 21.027 1.00 0.00 O ATOM 143 CB LEU A 12 16.882 18.942 18.092 1.00 0.00 C ATOM 144 CG LEU A 12 17.661 17.832 17.354 1.00 0.00 C ATOM 145 CD1 LEU A 12 17.768 16.530 18.144 1.00 0.00 C ATOM 146 CD2 LEU A 12 16.956 17.520 16.036 1.00 0.00 C ATOM 0 H LEU A 12 19.264 19.526 18.401 1.00 0.00 H new ATOM 0 HA LEU A 12 16.873 20.343 19.716 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.872 18.575 18.274 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.795 19.793 17.417 1.00 0.00 H new ATOM 0 HG LEU A 12 18.671 18.213 17.205 1.00 0.00 H new ATOM 0 HD11 LEU A 12 18.328 15.797 17.563 1.00 0.00 H new ATOM 0 HD12 LEU A 12 18.284 16.717 19.086 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.769 16.145 18.348 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.500 16.737 15.509 1.00 0.00 H new ATOM 0 HD22 LEU A 12 15.939 17.182 16.238 1.00 0.00 H new ATOM 0 HD23 LEU A 12 16.924 18.418 15.419 1.00 0.00 H new ATOM 158 N SER A 13 18.263 17.946 21.219 1.00 0.00 N ATOM 159 CA SER A 13 18.212 17.164 22.468 1.00 0.00 C ATOM 160 C SER A 13 18.397 18.020 23.732 1.00 0.00 C ATOM 161 O SER A 13 18.230 17.510 24.843 1.00 0.00 O ATOM 162 CB SER A 13 19.235 16.019 22.424 1.00 0.00 C ATOM 163 OG SER A 13 20.562 16.478 22.627 1.00 0.00 O ATOM 0 H SER A 13 19.207 18.027 20.841 1.00 0.00 H new ATOM 0 HA SER A 13 17.207 16.746 22.534 1.00 0.00 H new ATOM 0 HB2 SER A 13 18.986 15.282 23.188 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.171 15.513 21.461 1.00 0.00 H new ATOM 0 HG SER A 13 20.703 17.305 22.120 1.00 0.00 H new ATOM 169 N CYS A 14 18.737 19.306 23.565 1.00 0.00 N ATOM 170 CA CYS A 14 19.004 20.275 24.629 1.00 0.00 C ATOM 171 C CYS A 14 17.958 21.410 24.671 1.00 0.00 C ATOM 172 O CYS A 14 17.580 21.862 25.750 1.00 0.00 O ATOM 173 CB CYS A 14 20.418 20.824 24.384 1.00 0.00 C ATOM 174 SG CYS A 14 21.759 19.612 24.565 1.00 0.00 S ATOM 0 H CYS A 14 18.837 19.716 22.636 1.00 0.00 H new ATOM 0 HA CYS A 14 18.936 19.788 25.602 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.460 21.241 23.378 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.597 21.646 25.077 1.00 0.00 H new ATOM 179 N ARG A 15 17.424 21.844 23.517 1.00 0.00 N ATOM 180 CA ARG A 15 16.464 22.965 23.400 1.00 0.00 C ATOM 181 C ARG A 15 15.131 22.731 24.128 1.00 0.00 C ATOM 182 O ARG A 15 14.511 23.676 24.619 1.00 0.00 O ATOM 183 CB ARG A 15 16.265 23.262 21.904 1.00 0.00 C ATOM 184 CG ARG A 15 15.510 24.581 21.630 1.00 0.00 C ATOM 185 CD ARG A 15 16.142 25.372 20.475 1.00 0.00 C ATOM 186 NE ARG A 15 17.462 25.883 20.884 1.00 0.00 N ATOM 187 CZ ARG A 15 18.630 25.747 20.293 1.00 0.00 C ATOM 188 NH1 ARG A 15 18.782 25.347 19.068 1.00 0.00 N ATOM 189 NH2 ARG A 15 19.698 25.998 20.987 1.00 0.00 N ATOM 0 H ARG A 15 17.650 21.419 22.618 1.00 0.00 H new ATOM 0 HA ARG A 15 16.886 23.832 23.908 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.240 23.303 21.418 1.00 0.00 H new ATOM 0 HB3 ARG A 15 15.716 22.438 21.448 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.469 24.361 21.393 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.509 25.193 22.532 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.245 24.733 19.598 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.493 26.200 20.191 1.00 0.00 H new ATOM 0 HE ARG A 15 17.472 26.420 21.751 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.966 25.116 18.502 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.718 25.264 18.671 1.00 0.00 H new ATOM 0 HH21 ARG A 15 19.616 26.291 21.961 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.619 25.902 20.559 1.00 0.00 H new ATOM 203 N SER A 16 14.734 21.472 24.288 1.00 0.00 N ATOM 204 CA SER A 16 13.607 21.023 25.118 1.00 0.00 C ATOM 205 C SER A 16 13.845 21.171 26.631 1.00 0.00 C ATOM 206 O SER A 16 12.898 21.097 27.412 1.00 0.00 O ATOM 207 CB SER A 16 13.331 19.553 24.794 1.00 0.00 C ATOM 208 OG SER A 16 14.540 18.816 24.861 1.00 0.00 O ATOM 0 H SER A 16 15.207 20.697 23.824 1.00 0.00 H new ATOM 0 HA SER A 16 12.758 21.664 24.881 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.605 19.145 25.498 1.00 0.00 H new ATOM 0 HB3 SER A 16 12.894 19.465 23.799 1.00 0.00 H new ATOM 0 HG SER A 16 14.361 17.875 24.655 1.00 0.00 H new ATOM 214 N LEU A 17 15.091 21.400 27.062 1.00 0.00 N ATOM 215 CA LEU A 17 15.519 21.478 28.468 1.00 0.00 C ATOM 216 C LEU A 17 15.856 22.915 28.915 1.00 0.00 C ATOM 217 O LEU A 17 16.291 23.110 30.049 1.00 0.00 O ATOM 218 CB LEU A 17 16.728 20.542 28.713 1.00 0.00 C ATOM 219 CG LEU A 17 16.748 19.208 27.949 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.026 18.436 28.279 1.00 0.00 C ATOM 221 CD2 LEU A 17 15.554 18.313 28.295 1.00 0.00 C ATOM 0 H LEU A 17 15.865 21.543 26.413 1.00 0.00 H new ATOM 0 HA LEU A 17 14.674 21.151 29.073 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.636 21.090 28.461 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.774 20.322 29.779 1.00 0.00 H new ATOM 0 HG LEU A 17 16.699 19.458 26.889 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.032 17.492 27.734 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.894 19.028 27.989 1.00 0.00 H new ATOM 0 HD13 LEU A 17 18.064 18.236 29.350 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.619 17.385 27.727 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.565 18.088 29.361 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.627 18.829 28.043 1.00 0.00 H new ATOM 233 N GLY A 18 15.714 23.901 28.020 1.00 0.00 N ATOM 234 CA GLY A 18 15.989 25.326 28.260 1.00 0.00 C ATOM 235 C GLY A 18 17.419 25.797 27.940 1.00 0.00 C ATOM 236 O GLY A 18 17.627 26.997 27.740 1.00 0.00 O ATOM 0 H GLY A 18 15.391 23.722 27.069 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.291 25.916 27.666 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.781 25.545 29.307 1.00 0.00 H new ATOM 240 N LEU A 19 18.394 24.886 27.826 1.00 0.00 N ATOM 241 CA LEU A 19 19.811 25.207 27.550 1.00 0.00 C ATOM 242 C LEU A 19 20.239 24.909 26.094 1.00 0.00 C ATOM 243 O LEU A 19 19.451 24.416 25.286 1.00 0.00 O ATOM 244 CB LEU A 19 20.742 24.616 28.642 1.00 0.00 C ATOM 245 CG LEU A 19 20.741 23.098 28.940 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.868 22.753 30.144 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.279 22.234 27.777 1.00 0.00 C ATOM 0 H LEU A 19 18.223 23.885 27.924 1.00 0.00 H new ATOM 0 HA LEU A 19 19.923 26.289 27.620 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.763 24.891 28.377 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.507 25.127 29.576 1.00 0.00 H new ATOM 0 HG LEU A 19 21.788 22.874 29.142 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.896 21.677 30.318 1.00 0.00 H new ATOM 0 HD12 LEU A 19 20.243 23.273 31.026 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.841 23.062 29.949 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.308 21.184 28.069 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.260 22.506 27.504 1.00 0.00 H new ATOM 0 HD23 LEU A 19 20.938 22.391 26.923 1.00 0.00 H new ATOM 259 N LEU A 20 21.482 25.247 25.738 1.00 0.00 N ATOM 260 CA LEU A 20 22.056 25.092 24.388 1.00 0.00 C ATOM 261 C LEU A 20 22.771 23.740 24.229 1.00 0.00 C ATOM 262 O LEU A 20 23.264 23.186 25.215 1.00 0.00 O ATOM 263 CB LEU A 20 23.050 26.236 24.082 1.00 0.00 C ATOM 264 CG LEU A 20 22.569 27.679 24.331 1.00 0.00 C ATOM 265 CD1 LEU A 20 23.730 28.651 24.116 1.00 0.00 C ATOM 266 CD2 LEU A 20 21.430 28.074 23.393 1.00 0.00 C ATOM 0 H LEU A 20 22.143 25.651 26.401 1.00 0.00 H new ATOM 0 HA LEU A 20 21.228 25.131 23.681 1.00 0.00 H new ATOM 0 HB2 LEU A 20 23.947 26.072 24.680 1.00 0.00 H new ATOM 0 HB3 LEU A 20 23.345 26.155 23.036 1.00 0.00 H new ATOM 0 HG LEU A 20 22.204 27.726 25.357 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.388 29.671 24.292 1.00 0.00 H new ATOM 0 HD12 LEU A 20 24.537 28.414 24.810 1.00 0.00 H new ATOM 0 HD13 LEU A 20 24.094 28.562 23.092 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.123 29.098 23.604 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.769 28.003 22.359 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.584 27.403 23.545 1.00 0.00 H new ATOM 278 N GLY A 21 22.896 23.236 22.997 1.00 0.00 N ATOM 279 CA GLY A 21 23.753 22.080 22.702 1.00 0.00 C ATOM 280 C GLY A 21 25.252 22.376 22.863 1.00 0.00 C ATOM 281 O GLY A 21 25.713 23.478 22.563 1.00 0.00 O ATOM 0 H GLY A 21 22.412 23.613 22.182 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.480 21.257 23.362 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.563 21.747 21.682 1.00 0.00 H new ATOM 285 N LYS A 22 26.023 21.355 23.251 1.00 0.00 N ATOM 286 CA LYS A 22 27.500 21.345 23.287 1.00 0.00 C ATOM 287 C LYS A 22 28.024 20.057 22.649 1.00 0.00 C ATOM 288 O LYS A 22 27.548 18.975 22.984 1.00 0.00 O ATOM 289 CB LYS A 22 27.974 21.477 24.744 1.00 0.00 C ATOM 290 CG LYS A 22 29.501 21.583 24.851 1.00 0.00 C ATOM 291 CD LYS A 22 29.969 21.691 26.306 1.00 0.00 C ATOM 292 CE LYS A 22 31.498 21.756 26.309 1.00 0.00 C ATOM 293 NZ LYS A 22 32.055 21.796 27.678 1.00 0.00 N ATOM 0 H LYS A 22 25.622 20.471 23.564 1.00 0.00 H new ATOM 0 HA LYS A 22 27.892 22.188 22.718 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.518 22.359 25.194 1.00 0.00 H new ATOM 0 HB3 LYS A 22 27.631 20.614 25.315 1.00 0.00 H new ATOM 0 HG2 LYS A 22 29.958 20.709 24.387 1.00 0.00 H new ATOM 0 HG3 LYS A 22 29.844 22.455 24.294 1.00 0.00 H new ATOM 0 HD2 LYS A 22 29.549 22.580 26.776 1.00 0.00 H new ATOM 0 HD3 LYS A 22 29.623 20.833 26.882 1.00 0.00 H new ATOM 0 HE2 LYS A 22 31.897 20.890 25.782 1.00 0.00 H new ATOM 0 HE3 LYS A 22 31.823 22.640 25.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 33.093 21.840 27.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 31.696 22.636 28.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 31.768 20.940 28.195 1.00 0.00 H new ATOM 307 N CYS A 23 28.971 20.145 21.717 1.00 0.00 N ATOM 308 CA CYS A 23 29.485 18.948 21.048 1.00 0.00 C ATOM 309 C CYS A 23 30.867 19.123 20.389 1.00 0.00 C ATOM 310 O CYS A 23 31.031 19.916 19.452 1.00 0.00 O ATOM 311 CB CYS A 23 28.455 18.487 20.008 1.00 0.00 C ATOM 312 SG CYS A 23 28.696 16.772 19.506 1.00 0.00 S ATOM 0 H CYS A 23 29.395 21.020 21.410 1.00 0.00 H new ATOM 0 HA CYS A 23 29.635 18.195 21.822 1.00 0.00 H new ATOM 0 HB2 CYS A 23 27.452 18.604 20.419 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.517 19.131 19.131 1.00 0.00 H new ATOM 317 N ILE A 24 31.830 18.298 20.819 1.00 0.00 N ATOM 318 CA ILE A 24 33.197 18.163 20.283 1.00 0.00 C ATOM 319 C ILE A 24 33.527 16.661 20.185 1.00 0.00 C ATOM 320 O ILE A 24 33.232 15.889 21.103 1.00 0.00 O ATOM 321 CB ILE A 24 34.225 18.906 21.181 1.00 0.00 C ATOM 322 CG1 ILE A 24 33.849 20.397 21.365 1.00 0.00 C ATOM 323 CG2 ILE A 24 35.651 18.769 20.606 1.00 0.00 C ATOM 324 CD1 ILE A 24 34.823 21.210 22.227 1.00 0.00 C ATOM 0 H ILE A 24 31.668 17.664 21.602 1.00 0.00 H new ATOM 0 HA ILE A 24 33.255 18.619 19.295 1.00 0.00 H new ATOM 0 HB ILE A 24 34.202 18.437 22.165 1.00 0.00 H new ATOM 0 HG12 ILE A 24 33.782 20.863 20.382 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.857 20.453 21.813 1.00 0.00 H new ATOM 0 HG21 ILE A 24 36.355 19.296 21.250 1.00 0.00 H new ATOM 0 HG22 ILE A 24 35.924 17.715 20.557 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.683 19.199 19.605 1.00 0.00 H new ATOM 0 HD11 ILE A 24 34.474 22.240 22.297 1.00 0.00 H new ATOM 0 HD12 ILE A 24 34.875 20.776 23.226 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.813 21.192 21.772 1.00 0.00 H new ATOM 336 N GLY A 25 34.113 16.210 19.073 1.00 0.00 N ATOM 337 CA GLY A 25 34.434 14.788 18.864 1.00 0.00 C ATOM 338 C GLY A 25 33.196 13.895 18.672 1.00 0.00 C ATOM 339 O GLY A 25 33.178 12.762 19.155 1.00 0.00 O ATOM 0 H GLY A 25 34.379 16.813 18.294 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.077 14.695 17.989 1.00 0.00 H new ATOM 0 HA3 GLY A 25 35.004 14.424 19.719 1.00 0.00 H new ATOM 343 N GLU A 26 32.146 14.434 18.036 1.00 0.00 N ATOM 344 CA GLU A 26 30.789 13.857 17.882 1.00 0.00 C ATOM 345 C GLU A 26 30.025 13.520 19.186 1.00 0.00 C ATOM 346 O GLU A 26 28.916 12.984 19.120 1.00 0.00 O ATOM 347 CB GLU A 26 30.808 12.691 16.867 1.00 0.00 C ATOM 348 CG GLU A 26 30.409 13.106 15.443 1.00 0.00 C ATOM 349 CD GLU A 26 28.889 13.253 15.268 1.00 0.00 C ATOM 350 OE1 GLU A 26 28.157 12.241 15.408 1.00 0.00 O ATOM 351 OE2 GLU A 26 28.409 14.360 14.913 1.00 0.00 O ATOM 0 H GLU A 26 32.220 15.345 17.583 1.00 0.00 H new ATOM 0 HA GLU A 26 30.184 14.669 17.479 1.00 0.00 H new ATOM 0 HB2 GLU A 26 31.808 12.258 16.843 1.00 0.00 H new ATOM 0 HB3 GLU A 26 30.131 11.910 17.212 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.891 14.052 15.197 1.00 0.00 H new ATOM 0 HG3 GLU A 26 30.781 12.365 14.736 1.00 0.00 H new ATOM 358 N GLU A 27 30.555 13.856 20.368 1.00 0.00 N ATOM 359 CA GLU A 27 29.952 13.518 21.667 1.00 0.00 C ATOM 360 C GLU A 27 28.975 14.598 22.158 1.00 0.00 C ATOM 361 O GLU A 27 29.392 15.684 22.575 1.00 0.00 O ATOM 362 CB GLU A 27 31.067 13.262 22.687 1.00 0.00 C ATOM 363 CG GLU A 27 30.508 12.714 24.006 1.00 0.00 C ATOM 364 CD GLU A 27 31.638 12.473 25.000 1.00 0.00 C ATOM 365 OE1 GLU A 27 32.276 11.393 24.953 1.00 0.00 O ATOM 366 OE2 GLU A 27 31.923 13.386 25.810 1.00 0.00 O ATOM 0 H GLU A 27 31.427 14.378 20.452 1.00 0.00 H new ATOM 0 HA GLU A 27 29.358 12.612 21.546 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.785 12.554 22.273 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.607 14.189 22.877 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.790 13.419 24.425 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.971 11.783 23.823 1.00 0.00 H new ATOM 373 N CYS A 28 27.675 14.288 22.128 1.00 0.00 N ATOM 374 CA CYS A 28 26.600 15.236 22.400 1.00 0.00 C ATOM 375 C CYS A 28 26.299 15.402 23.900 1.00 0.00 C ATOM 376 O CYS A 28 25.932 14.457 24.613 1.00 0.00 O ATOM 377 CB CYS A 28 25.352 14.835 21.607 1.00 0.00 C ATOM 378 SG CYS A 28 23.925 15.927 21.845 1.00 0.00 S ATOM 0 H CYS A 28 27.338 13.351 21.909 1.00 0.00 H new ATOM 0 HA CYS A 28 26.934 16.219 22.069 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.603 14.812 20.547 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.068 13.821 21.889 1.00 0.00 H new ATOM 383 N LYS A 29 26.409 16.658 24.330 1.00 0.00 N ATOM 384 CA LYS A 29 26.169 17.222 25.668 1.00 0.00 C ATOM 385 C LYS A 29 25.357 18.523 25.536 1.00 0.00 C ATOM 386 O LYS A 29 25.057 18.971 24.429 1.00 0.00 O ATOM 387 CB LYS A 29 27.547 17.477 26.316 1.00 0.00 C ATOM 388 CG LYS A 29 28.186 16.193 26.871 1.00 0.00 C ATOM 389 CD LYS A 29 29.680 16.397 27.168 1.00 0.00 C ATOM 390 CE LYS A 29 30.221 15.404 28.205 1.00 0.00 C ATOM 391 NZ LYS A 29 30.049 13.986 27.815 1.00 0.00 N ATOM 0 H LYS A 29 26.700 17.390 23.682 1.00 0.00 H new ATOM 0 HA LYS A 29 25.594 16.539 26.294 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.215 17.921 25.578 1.00 0.00 H new ATOM 0 HB3 LYS A 29 27.437 18.202 27.123 1.00 0.00 H new ATOM 0 HG2 LYS A 29 27.670 15.892 27.782 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.063 15.383 26.152 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.247 16.294 26.243 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.839 17.414 27.528 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.281 15.602 28.366 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.717 15.574 29.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 30.374 13.371 28.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 29.044 13.798 27.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.608 13.791 26.960 1.00 0.00 H new ATOM 405 N CYS A 30 25.030 19.171 26.649 1.00 0.00 N ATOM 406 CA CYS A 30 24.498 20.525 26.682 1.00 0.00 C ATOM 407 C CYS A 30 25.406 21.460 27.500 1.00 0.00 C ATOM 408 O CYS A 30 26.211 21.009 28.320 1.00 0.00 O ATOM 409 CB CYS A 30 23.076 20.493 27.232 1.00 0.00 C ATOM 410 SG CYS A 30 21.926 19.242 26.567 1.00 0.00 S ATOM 0 H CYS A 30 25.131 18.757 27.576 1.00 0.00 H new ATOM 0 HA CYS A 30 24.471 20.926 25.669 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.139 20.349 28.311 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.632 21.475 27.067 1.00 0.00 H new ATOM 415 N VAL A 31 25.283 22.774 27.290 1.00 0.00 N ATOM 416 CA VAL A 31 26.108 23.781 27.986 1.00 0.00 C ATOM 417 C VAL A 31 25.741 23.903 29.479 1.00 0.00 C ATOM 418 O VAL A 31 24.571 23.726 29.841 1.00 0.00 O ATOM 419 CB VAL A 31 26.059 25.158 27.295 1.00 0.00 C ATOM 420 CG1 VAL A 31 26.507 25.071 25.833 1.00 0.00 C ATOM 421 CG2 VAL A 31 24.678 25.812 27.379 1.00 0.00 C ATOM 0 H VAL A 31 24.612 23.175 26.635 1.00 0.00 H new ATOM 0 HA VAL A 31 27.135 23.421 27.926 1.00 0.00 H new ATOM 0 HB VAL A 31 26.759 25.791 27.841 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.459 26.061 25.378 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.531 24.700 25.788 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.850 24.391 25.291 1.00 0.00 H new ATOM 0 HG21 VAL A 31 24.702 26.779 26.876 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.941 25.170 26.896 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.406 25.954 28.425 1.00 0.00 H new ATOM 431 N PRO A 32 26.690 24.261 30.364 1.00 0.00 N ATOM 432 CA PRO A 32 26.462 24.360 31.811 1.00 0.00 C ATOM 433 C PRO A 32 25.737 25.651 32.257 1.00 0.00 C ATOM 434 O PRO A 32 25.672 25.927 33.458 1.00 0.00 O ATOM 435 CB PRO A 32 27.865 24.234 32.418 1.00 0.00 C ATOM 436 CG PRO A 32 28.750 24.920 31.382 1.00 0.00 C ATOM 437 CD PRO A 32 28.096 24.513 30.063 1.00 0.00 C ATOM 0 HA PRO A 32 25.780 23.582 32.153 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.929 24.722 33.390 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.149 23.192 32.565 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.762 26.002 31.512 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.784 24.580 31.444 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.199 25.302 29.318 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.571 23.623 29.652 1.00 0.00 H new ATOM 445 N TYR A 33 25.239 26.455 31.308 1.00 0.00 N ATOM 446 CA TYR A 33 24.734 27.825 31.492 1.00 0.00 C ATOM 447 C TYR A 33 23.208 27.930 31.608 1.00 0.00 C ATOM 448 O TYR A 33 22.483 27.162 30.933 1.00 0.00 O ATOM 449 CB TYR A 33 25.279 28.699 30.347 1.00 0.00 C ATOM 450 CG TYR A 33 26.778 28.628 30.101 1.00 0.00 C ATOM 451 CD1 TYR A 33 27.685 28.764 31.169 1.00 0.00 C ATOM 452 CD2 TYR A 33 27.269 28.451 28.793 1.00 0.00 C ATOM 453 CE1 TYR A 33 29.072 28.725 30.940 1.00 0.00 C ATOM 454 CE2 TYR A 33 28.657 28.388 28.560 1.00 0.00 C ATOM 455 CZ TYR A 33 29.560 28.525 29.633 1.00 0.00 C ATOM 456 OH TYR A 33 30.894 28.490 29.394 1.00 0.00 O ATOM 457 OXT TYR A 33 22.735 28.836 32.332 1.00 0.00 O ATOM 0 H TYR A 33 25.173 26.151 30.337 1.00 0.00 H new ATOM 0 HA TYR A 33 25.096 28.184 32.456 1.00 0.00 H new ATOM 0 HB2 TYR A 33 24.767 28.416 29.427 1.00 0.00 H new ATOM 0 HB3 TYR A 33 25.015 29.736 30.553 1.00 0.00 H new ATOM 0 HD1 TYR A 33 27.312 28.900 32.174 1.00 0.00 H new ATOM 0 HD2 TYR A 33 26.580 28.363 27.966 1.00 0.00 H new ATOM 0 HE1 TYR A 33 29.761 28.848 31.763 1.00 0.00 H new ATOM 0 HE2 TYR A 33 29.029 28.235 27.558 1.00 0.00 H new ATOM 0 HH TYR A 33 31.051 28.342 28.438 1.00 0.00 H new TER 467 TYR A 33