USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ 141:sc= 0.0356 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.433 X(o=-0.43,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.227 23.490 13.504 1.00 0.00 N ATOM 2 CA ALA A 1 14.871 23.390 14.931 1.00 0.00 C ATOM 3 C ALA A 1 14.680 24.776 15.545 1.00 0.00 C ATOM 4 O ALA A 1 15.318 25.737 15.117 1.00 0.00 O ATOM 5 CB ALA A 1 15.917 22.599 15.722 1.00 0.00 C ATOM 0 H1 ALA A 1 15.940 22.770 13.273 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.378 23.336 12.923 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.614 24.435 13.308 1.00 0.00 H new ATOM 0 HA ALA A 1 13.927 22.849 14.990 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.619 22.547 16.769 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.994 21.590 15.316 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.884 23.096 15.644 1.00 0.00 H new ATOM 13 N PHE A 2 13.865 24.872 16.601 1.00 0.00 N ATOM 14 CA PHE A 2 13.461 26.109 17.290 1.00 0.00 C ATOM 15 C PHE A 2 14.518 26.615 18.291 1.00 0.00 C ATOM 16 O PHE A 2 14.214 27.394 19.198 1.00 0.00 O ATOM 17 CB PHE A 2 12.089 25.875 17.954 1.00 0.00 C ATOM 18 CG PHE A 2 10.914 26.063 17.017 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.552 25.054 16.105 1.00 0.00 C ATOM 20 CD2 PHE A 2 10.192 27.271 17.047 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.480 25.264 15.219 1.00 0.00 C ATOM 22 CE2 PHE A 2 9.116 27.474 16.168 1.00 0.00 C ATOM 23 CZ PHE A 2 8.760 26.470 15.251 1.00 0.00 C ATOM 0 H PHE A 2 13.445 24.044 17.024 1.00 0.00 H new ATOM 0 HA PHE A 2 13.376 26.908 16.553 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.060 24.863 18.359 1.00 0.00 H new ATOM 0 HB3 PHE A 2 11.983 26.559 18.796 1.00 0.00 H new ATOM 0 HD1 PHE A 2 11.096 24.121 16.086 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.467 28.045 17.749 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.209 24.495 14.511 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.562 28.401 16.196 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.934 26.625 14.572 1.00 0.00 H new ATOM 33 N CYS A 3 15.759 26.142 18.185 1.00 0.00 N ATOM 34 CA CYS A 3 16.862 26.599 19.025 1.00 0.00 C ATOM 35 C CYS A 3 17.401 27.974 18.557 1.00 0.00 C ATOM 36 O CYS A 3 17.227 28.357 17.397 1.00 0.00 O ATOM 37 CB CYS A 3 17.938 25.512 19.064 1.00 0.00 C ATOM 38 SG CYS A 3 18.624 25.042 17.450 1.00 0.00 S ATOM 0 H CYS A 3 16.028 25.427 17.509 1.00 0.00 H new ATOM 0 HA CYS A 3 16.509 26.762 20.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.753 25.854 19.701 1.00 0.00 H new ATOM 0 HB3 CYS A 3 17.517 24.623 19.534 1.00 0.00 H new ATOM 43 N ASN A 4 18.061 28.743 19.431 1.00 0.00 N ATOM 44 CA ASN A 4 18.627 30.064 19.109 1.00 0.00 C ATOM 45 C ASN A 4 20.117 30.091 19.496 1.00 0.00 C ATOM 46 O ASN A 4 20.472 30.378 20.641 1.00 0.00 O ATOM 47 CB ASN A 4 17.838 31.199 19.807 1.00 0.00 C ATOM 48 CG ASN A 4 16.374 31.421 19.437 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.719 32.310 19.976 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.793 30.692 18.519 1.00 0.00 N ATOM 0 H ASN A 4 18.221 28.463 20.399 1.00 0.00 H new ATOM 0 HA ASN A 4 18.541 30.235 18.036 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.882 31.017 20.881 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.369 32.132 19.620 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.820 30.869 18.267 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.313 29.947 18.055 1.00 0.00 H new ATOM 57 N LEU A 5 21.007 29.766 18.554 1.00 0.00 N ATOM 58 CA LEU A 5 22.439 29.541 18.820 1.00 0.00 C ATOM 59 C LEU A 5 23.115 30.770 19.461 1.00 0.00 C ATOM 60 O LEU A 5 23.829 30.628 20.455 1.00 0.00 O ATOM 61 CB LEU A 5 23.122 29.137 17.498 1.00 0.00 C ATOM 62 CG LEU A 5 24.265 28.117 17.616 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.872 27.895 16.232 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.388 28.562 18.547 1.00 0.00 C ATOM 0 H LEU A 5 20.755 29.649 17.573 1.00 0.00 H new ATOM 0 HA LEU A 5 22.545 28.737 19.548 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.364 28.728 16.830 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.512 30.037 17.024 1.00 0.00 H new ATOM 0 HG LEU A 5 23.828 27.210 18.033 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.685 27.172 16.303 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.106 27.515 15.556 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.258 28.839 15.848 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.159 27.792 18.581 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.820 29.492 18.178 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.989 28.720 19.549 1.00 0.00 H new ATOM 76 N ARG A 6 22.818 31.984 18.970 1.00 0.00 N ATOM 77 CA ARG A 6 23.351 33.247 19.527 1.00 0.00 C ATOM 78 C ARG A 6 23.058 33.401 21.026 1.00 0.00 C ATOM 79 O ARG A 6 23.958 33.784 21.775 1.00 0.00 O ATOM 80 CB ARG A 6 22.816 34.434 18.700 1.00 0.00 C ATOM 81 CG ARG A 6 23.326 35.799 19.197 1.00 0.00 C ATOM 82 CD ARG A 6 23.011 36.956 18.236 1.00 0.00 C ATOM 83 NE ARG A 6 21.566 37.222 18.086 1.00 0.00 N ATOM 84 CZ ARG A 6 21.041 38.212 17.378 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.750 39.089 16.730 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.758 38.359 17.300 1.00 0.00 N ATOM 0 H ARG A 6 22.199 32.122 18.171 1.00 0.00 H new ATOM 0 HA ARG A 6 24.438 33.227 19.450 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.107 34.302 17.658 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.726 34.428 18.730 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.881 36.013 20.169 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.404 35.743 19.345 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.503 37.860 18.595 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.434 36.730 17.257 1.00 0.00 H new ATOM 0 HE ARG A 6 20.921 36.594 18.565 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.768 39.037 16.750 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.288 39.829 16.202 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.140 37.710 17.786 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.365 39.124 16.752 1.00 0.00 H new ATOM 100 N ARG A 7 21.844 33.043 21.463 1.00 0.00 N ATOM 101 CA ARG A 7 21.416 33.036 22.874 1.00 0.00 C ATOM 102 C ARG A 7 21.989 31.849 23.654 1.00 0.00 C ATOM 103 O ARG A 7 22.428 32.023 24.786 1.00 0.00 O ATOM 104 CB ARG A 7 19.875 33.066 22.934 1.00 0.00 C ATOM 105 CG ARG A 7 19.271 33.090 24.348 1.00 0.00 C ATOM 106 CD ARG A 7 19.872 34.131 25.303 1.00 0.00 C ATOM 107 NE ARG A 7 19.795 35.511 24.784 1.00 0.00 N ATOM 108 CZ ARG A 7 19.643 36.597 25.516 1.00 0.00 C ATOM 109 NH1 ARG A 7 19.692 36.597 26.813 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.454 37.760 24.983 1.00 0.00 N ATOM 0 H ARG A 7 21.107 32.740 20.827 1.00 0.00 H new ATOM 0 HA ARG A 7 21.813 33.927 23.359 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.524 33.944 22.392 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.491 32.192 22.408 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.200 33.274 24.264 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.391 32.102 24.793 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.352 34.080 26.259 1.00 0.00 H new ATOM 0 HD3 ARG A 7 20.915 33.879 25.494 1.00 0.00 H new ATOM 0 HE ARG A 7 19.865 35.635 23.774 1.00 0.00 H new ATOM 0 HH11 ARG A 7 19.855 35.725 27.317 1.00 0.00 H new ATOM 0 HH12 ARG A 7 19.567 37.469 27.328 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.419 37.856 23.968 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.340 38.581 25.577 1.00 0.00 H new ATOM 124 N CYS A 8 22.052 30.667 23.042 1.00 0.00 N ATOM 125 CA CYS A 8 22.660 29.472 23.637 1.00 0.00 C ATOM 126 C CYS A 8 24.125 29.716 24.055 1.00 0.00 C ATOM 127 O CYS A 8 24.527 29.331 25.151 1.00 0.00 O ATOM 128 CB CYS A 8 22.522 28.318 22.636 1.00 0.00 C ATOM 129 SG CYS A 8 23.238 26.727 23.133 1.00 0.00 S ATOM 0 H CYS A 8 21.678 30.508 22.107 1.00 0.00 H new ATOM 0 HA CYS A 8 22.139 29.214 24.559 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.462 28.167 22.433 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.985 28.623 21.698 1.00 0.00 H new ATOM 134 N GLU A 9 24.902 30.444 23.244 1.00 0.00 N ATOM 135 CA GLU A 9 26.247 30.904 23.637 1.00 0.00 C ATOM 136 C GLU A 9 26.259 31.740 24.926 1.00 0.00 C ATOM 137 O GLU A 9 27.061 31.457 25.820 1.00 0.00 O ATOM 138 CB GLU A 9 26.897 31.759 22.547 1.00 0.00 C ATOM 139 CG GLU A 9 27.389 30.978 21.328 1.00 0.00 C ATOM 140 CD GLU A 9 28.390 31.797 20.502 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.124 31.182 19.691 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.509 33.032 20.702 1.00 0.00 O1- ATOM 0 H GLU A 9 24.624 30.730 22.305 1.00 0.00 H new ATOM 0 HA GLU A 9 26.806 29.982 23.800 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.178 32.508 22.215 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.740 32.297 22.981 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.858 30.050 21.654 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.539 30.703 20.703 1.00 0.00 H new ATOM 149 N LEU A 10 25.394 32.756 25.023 1.00 0.00 N ATOM 150 CA LEU A 10 25.298 33.645 26.187 1.00 0.00 C ATOM 151 C LEU A 10 24.864 32.869 27.440 1.00 0.00 C ATOM 152 O LEU A 10 25.405 33.082 28.527 1.00 0.00 O ATOM 153 CB LEU A 10 24.297 34.782 25.887 1.00 0.00 C ATOM 154 CG LEU A 10 24.702 35.746 24.755 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.548 36.702 24.456 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.931 36.578 25.122 1.00 0.00 C ATOM 0 H LEU A 10 24.731 32.987 24.284 1.00 0.00 H new ATOM 0 HA LEU A 10 26.282 34.071 26.382 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.335 34.337 25.634 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.150 35.362 26.798 1.00 0.00 H new ATOM 0 HG LEU A 10 24.942 35.137 23.883 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.837 37.382 23.655 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.673 36.130 24.148 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.310 37.276 25.351 1.00 0.00 H new ATOM 0 HD21 LEU A 10 26.180 37.243 24.295 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.717 37.170 26.012 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.773 35.915 25.321 1.00 0.00 H new ATOM 168 N SER A 11 23.932 31.930 27.272 1.00 0.00 N ATOM 169 CA SER A 11 23.425 31.070 28.339 1.00 0.00 C ATOM 170 C SER A 11 24.498 30.108 28.872 1.00 0.00 C ATOM 171 O SER A 11 24.683 29.995 30.087 1.00 0.00 O ATOM 172 CB SER A 11 22.191 30.325 27.822 1.00 0.00 C ATOM 173 OG SER A 11 21.523 29.684 28.886 1.00 0.00 O ATOM 0 H SER A 11 23.499 31.743 26.368 1.00 0.00 H new ATOM 0 HA SER A 11 23.142 31.689 29.190 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.516 31.024 27.329 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.489 29.589 27.075 1.00 0.00 H new ATOM 0 HG SER A 11 20.736 29.213 28.542 1.00 0.00 H new ATOM 179 N CYS A 12 25.284 29.480 27.988 1.00 0.00 N ATOM 180 CA CYS A 12 26.428 28.653 28.388 1.00 0.00 C ATOM 181 C CYS A 12 27.605 29.466 28.956 1.00 0.00 C ATOM 182 O CYS A 12 28.361 28.944 29.777 1.00 0.00 O ATOM 183 CB CYS A 12 26.913 27.825 27.195 1.00 0.00 C ATOM 184 SG CYS A 12 25.749 26.569 26.607 1.00 0.00 S ATOM 0 H CYS A 12 25.145 29.531 26.979 1.00 0.00 H new ATOM 0 HA CYS A 12 26.073 28.006 29.190 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.140 28.502 26.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.846 27.333 27.469 1.00 0.00 H new ATOM 189 N ARG A 13 27.780 30.740 28.575 1.00 0.00 N ATOM 190 CA ARG A 13 28.876 31.578 29.092 1.00 0.00 C ATOM 191 C ARG A 13 28.726 31.905 30.583 1.00 0.00 C ATOM 192 O ARG A 13 29.735 32.057 31.270 1.00 0.00 O ATOM 193 CB ARG A 13 29.032 32.837 28.229 1.00 0.00 C ATOM 194 CG ARG A 13 30.301 33.655 28.535 1.00 0.00 C ATOM 195 CD ARG A 13 31.621 32.871 28.496 1.00 0.00 C ATOM 196 NE ARG A 13 31.858 32.199 27.204 1.00 0.00 N ATOM 197 CZ ARG A 13 32.851 31.371 26.932 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.719 30.993 27.822 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 33.016 30.890 25.739 1.00 0.00 N ATOM 0 H ARG A 13 27.174 31.216 27.907 1.00 0.00 H new ATOM 0 HA ARG A 13 29.797 30.999 29.019 1.00 0.00 H new ATOM 0 HB2 ARG A 13 29.045 32.545 27.179 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.159 33.473 28.372 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.365 34.475 27.819 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.194 34.102 29.523 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.447 33.552 28.701 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.617 32.125 29.291 1.00 0.00 H new ATOM 0 HE ARG A 13 31.195 32.391 26.453 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.651 31.338 28.780 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.469 30.352 27.563 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.373 31.150 24.991 1.00 0.00 H new ATOM 0 HH22 ARG A 13 33.789 30.252 25.549 1.00 0.00 H new ATOM 213 N SER A 14 27.508 31.886 31.129 1.00 0.00 N ATOM 214 CA SER A 14 27.285 31.945 32.584 1.00 0.00 C ATOM 215 C SER A 14 27.864 30.703 33.296 1.00 0.00 C ATOM 216 O SER A 14 28.491 30.824 34.352 1.00 0.00 O ATOM 217 CB SER A 14 25.788 32.098 32.880 1.00 0.00 C ATOM 218 OG SER A 14 25.258 33.211 32.176 1.00 0.00 O ATOM 0 H SER A 14 26.649 31.830 30.582 1.00 0.00 H new ATOM 0 HA SER A 14 27.811 32.816 32.974 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.258 31.190 32.591 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.634 32.229 33.951 1.00 0.00 H new ATOM 0 HG SER A 14 24.302 33.297 32.372 1.00 0.00 H new ATOM 224 N LEU A 15 27.769 29.522 32.667 1.00 0.00 N ATOM 225 CA LEU A 15 28.445 28.279 33.088 1.00 0.00 C ATOM 226 C LEU A 15 29.958 28.276 32.766 1.00 0.00 C ATOM 227 O LEU A 15 30.695 27.402 33.230 1.00 0.00 O ATOM 228 CB LEU A 15 27.751 27.053 32.451 1.00 0.00 C ATOM 229 CG LEU A 15 26.212 27.030 32.530 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.680 25.763 31.865 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.701 27.096 33.970 1.00 0.00 C ATOM 0 H LEU A 15 27.204 29.399 31.827 1.00 0.00 H new ATOM 0 HA LEU A 15 28.360 28.223 34.173 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.042 27.000 31.402 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.133 26.153 32.933 1.00 0.00 H new ATOM 0 HG LEU A 15 25.849 27.916 32.008 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.592 25.751 31.923 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.988 25.744 30.819 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.080 24.888 32.377 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.611 27.077 33.971 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.079 26.241 34.530 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.048 28.018 34.437 1.00 0.00 H new ATOM 243 N GLY A 16 30.422 29.245 31.970 1.00 0.00 N ATOM 244 CA GLY A 16 31.813 29.467 31.573 1.00 0.00 C ATOM 245 C GLY A 16 32.213 28.709 30.310 1.00 0.00 C ATOM 246 O GLY A 16 33.405 28.477 30.092 1.00 0.00 O ATOM 0 H GLY A 16 29.795 29.938 31.561 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.971 30.533 31.413 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.468 29.167 32.391 1.00 0.00 H new ATOM 250 N LEU A 17 31.219 28.297 29.513 1.00 0.00 N ATOM 251 CA LEU A 17 31.345 27.364 28.393 1.00 0.00 C ATOM 252 C LEU A 17 30.942 27.982 27.042 1.00 0.00 C ATOM 253 O LEU A 17 30.321 29.050 26.983 1.00 0.00 O ATOM 254 CB LEU A 17 30.473 26.118 28.671 1.00 0.00 C ATOM 255 CG LEU A 17 30.565 25.496 30.071 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.600 24.322 30.225 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.974 25.008 30.407 1.00 0.00 C ATOM 0 H LEU A 17 30.261 28.622 29.640 1.00 0.00 H new ATOM 0 HA LEU A 17 32.398 27.095 28.315 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.432 26.386 28.488 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.737 25.351 27.943 1.00 0.00 H new ATOM 0 HG LEU A 17 30.296 26.294 30.763 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.691 23.905 31.228 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.578 24.668 30.067 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.841 23.554 29.490 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.981 24.578 31.408 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.279 24.251 29.684 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.669 25.847 30.368 1.00 0.00 H new ATOM 269 N LEU A 18 31.239 27.275 25.949 1.00 0.00 N ATOM 270 CA LEU A 18 30.713 27.582 24.614 1.00 0.00 C ATOM 271 C LEU A 18 29.313 26.966 24.496 1.00 0.00 C ATOM 272 O LEU A 18 29.078 25.905 25.070 1.00 0.00 O ATOM 273 CB LEU A 18 31.611 27.017 23.500 1.00 0.00 C ATOM 274 CG LEU A 18 33.043 27.576 23.421 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.012 26.832 24.342 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.570 27.395 21.998 1.00 0.00 C ATOM 0 H LEU A 18 31.858 26.464 25.965 1.00 0.00 H new ATOM 0 HA LEU A 18 30.680 28.665 24.494 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.673 25.936 23.628 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.121 27.197 22.543 1.00 0.00 H new ATOM 0 HG LEU A 18 32.991 28.623 23.721 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.008 27.265 24.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.673 26.920 25.374 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.046 25.780 24.060 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.584 27.788 21.933 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.575 26.335 21.744 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.927 27.932 21.301 1.00 0.00 H new ATOM 288 N GLY A 19 28.402 27.580 23.739 1.00 0.00 N ATOM 289 CA GLY A 19 27.052 27.044 23.499 1.00 0.00 C ATOM 290 C GLY A 19 26.800 26.721 22.030 1.00 0.00 C ATOM 291 O GLY A 19 27.190 27.504 21.162 1.00 0.00 O ATOM 0 H GLY A 19 28.577 28.469 23.270 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.913 26.142 24.094 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.312 27.768 23.840 1.00 0.00 H new ATOM 295 N LYS A 20 26.155 25.578 21.758 1.00 0.00 N ATOM 296 CA LYS A 20 25.752 25.106 20.420 1.00 0.00 C ATOM 297 C LYS A 20 24.396 24.392 20.460 1.00 0.00 C ATOM 298 O LYS A 20 24.023 23.801 21.474 1.00 0.00 O ATOM 299 CB LYS A 20 26.840 24.193 19.810 1.00 0.00 C ATOM 300 CG LYS A 20 28.060 24.977 19.293 1.00 0.00 C ATOM 301 CD LYS A 20 29.296 24.915 20.203 1.00 0.00 C ATOM 302 CE LYS A 20 30.313 26.019 19.879 1.00 0.00 C ATOM 303 NZ LYS A 20 30.872 25.946 18.507 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.887 24.926 22.495 1.00 0.00 H new ATOM 0 HA LYS A 20 25.642 25.981 19.780 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.168 23.475 20.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.408 23.620 18.989 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.331 24.594 18.309 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.775 26.021 19.161 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.984 25.006 21.243 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.774 23.941 20.097 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.835 26.989 20.013 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.132 25.965 20.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.549 26.723 18.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.358 25.036 18.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.101 26.028 17.813 1.00 0.00 H new ATOM 317 N CYS A 21 23.654 24.439 19.353 1.00 0.00 N ATOM 318 CA CYS A 21 22.417 23.670 19.197 1.00 0.00 C ATOM 319 C CYS A 21 22.716 22.251 18.685 1.00 0.00 C ATOM 320 O CYS A 21 23.393 22.088 17.664 1.00 0.00 O ATOM 321 CB CYS A 21 21.461 24.425 18.270 1.00 0.00 C ATOM 322 SG CYS A 21 19.913 23.546 17.929 1.00 0.00 S ATOM 0 H CYS A 21 23.892 25.009 18.541 1.00 0.00 H new ATOM 0 HA CYS A 21 21.934 23.559 20.168 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.227 25.391 18.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.969 24.624 17.326 1.00 0.00 H new ATOM 327 N ILE A 22 22.202 21.223 19.365 1.00 0.00 N ATOM 328 CA ILE A 22 22.427 19.808 19.028 1.00 0.00 C ATOM 329 C ILE A 22 21.075 19.096 18.926 1.00 0.00 C ATOM 330 O ILE A 22 20.391 18.893 19.929 1.00 0.00 O ATOM 331 CB ILE A 22 23.393 19.143 20.039 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.758 19.878 20.067 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.574 17.649 19.703 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.839 19.241 20.951 1.00 0.00 C ATOM 0 H ILE A 22 21.605 21.350 20.182 1.00 0.00 H new ATOM 0 HA ILE A 22 22.917 19.728 18.058 1.00 0.00 H new ATOM 0 HB ILE A 22 22.956 19.219 21.035 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.138 19.939 19.047 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.592 20.900 20.407 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.256 17.194 20.422 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.608 17.146 19.750 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.986 17.549 18.699 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.751 19.836 20.896 1.00 0.00 H new ATOM 0 HD12 ILE A 22 25.490 19.205 21.983 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.045 18.229 20.602 1.00 0.00 H new ATOM 346 N GLY A 23 20.681 18.746 17.701 1.00 0.00 N ATOM 347 CA GLY A 23 19.349 18.246 17.380 1.00 0.00 C ATOM 348 C GLY A 23 18.332 19.376 17.459 1.00 0.00 C ATOM 349 O GLY A 23 18.141 20.113 16.493 1.00 0.00 O ATOM 0 H GLY A 23 21.295 18.805 16.888 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.346 17.813 16.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.074 17.450 18.072 1.00 0.00 H new ATOM 353 N GLU A 24 17.717 19.519 18.629 1.00 0.00 N ATOM 354 CA GLU A 24 16.583 20.415 18.899 1.00 0.00 C ATOM 355 C GLU A 24 16.672 21.151 20.252 1.00 0.00 C ATOM 356 O GLU A 24 15.667 21.672 20.743 1.00 0.00 O ATOM 357 CB GLU A 24 15.257 19.638 18.790 1.00 0.00 C ATOM 358 CG GLU A 24 15.036 18.975 17.431 1.00 0.00 C ATOM 359 CD GLU A 24 13.558 18.644 17.247 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.117 17.533 17.631 1.00 0.00 O ATOM 361 OE2 GLU A 24 12.812 19.482 16.685 1.00 0.00 O1- ATOM 0 H GLU A 24 18.003 18.993 19.455 1.00 0.00 H new ATOM 0 HA GLU A 24 16.622 21.194 18.137 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.232 18.872 19.565 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.430 20.320 18.989 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.370 19.639 16.634 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.633 18.066 17.359 1.00 0.00 H new ATOM 368 N GLU A 25 17.859 21.205 20.857 1.00 0.00 N ATOM 369 CA GLU A 25 18.105 21.793 22.183 1.00 0.00 C ATOM 370 C GLU A 25 19.501 22.426 22.286 1.00 0.00 C ATOM 371 O GLU A 25 20.410 22.096 21.519 1.00 0.00 O ATOM 372 CB GLU A 25 17.902 20.717 23.268 1.00 0.00 C ATOM 373 CG GLU A 25 18.984 19.626 23.238 1.00 0.00 C ATOM 374 CD GLU A 25 18.560 18.400 24.040 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.387 17.310 23.434 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.423 18.517 25.278 1.00 0.00 O1- ATOM 0 H GLU A 25 18.705 20.830 20.428 1.00 0.00 H new ATOM 0 HA GLU A 25 17.388 22.599 22.336 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.900 21.193 24.249 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.924 20.255 23.136 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.183 19.337 22.206 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.915 20.023 23.643 1.00 0.00 H new ATOM 383 N CYS A 26 19.680 23.325 23.256 1.00 0.00 N ATOM 384 CA CYS A 26 20.980 23.910 23.582 1.00 0.00 C ATOM 385 C CYS A 26 21.824 22.960 24.462 1.00 0.00 C ATOM 386 O CYS A 26 21.324 22.342 25.414 1.00 0.00 O ATOM 387 CB CYS A 26 20.750 25.290 24.221 1.00 0.00 C ATOM 388 SG CYS A 26 22.226 26.169 24.812 1.00 0.00 S ATOM 0 H CYS A 26 18.919 23.670 23.842 1.00 0.00 H new ATOM 0 HA CYS A 26 21.567 24.050 22.674 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.246 25.923 23.491 1.00 0.00 H new ATOM 0 HB3 CYS A 26 20.067 25.167 25.062 1.00 0.00 H new ATOM 393 N LYS A 27 23.118 22.851 24.145 1.00 0.00 N ATOM 394 CA LYS A 27 24.151 22.121 24.900 1.00 0.00 C ATOM 395 C LYS A 27 25.453 22.927 24.945 1.00 0.00 C ATOM 396 O LYS A 27 25.740 23.709 24.034 1.00 0.00 O ATOM 397 CB LYS A 27 24.368 20.725 24.289 1.00 0.00 C ATOM 398 CG LYS A 27 23.258 19.751 24.709 1.00 0.00 C ATOM 399 CD LYS A 27 23.432 18.350 24.107 1.00 0.00 C ATOM 400 CE LYS A 27 22.426 17.416 24.778 1.00 0.00 C ATOM 401 NZ LYS A 27 22.274 16.134 24.055 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.498 23.293 23.308 1.00 0.00 H new ATOM 0 HA LYS A 27 23.813 21.987 25.928 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.394 20.802 23.202 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.335 20.334 24.605 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.242 19.674 25.796 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.293 20.155 24.403 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.268 18.376 23.030 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.449 17.991 24.266 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.746 17.217 25.801 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.458 17.913 24.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 21.581 15.536 24.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.943 16.319 23.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 23.191 15.645 24.020 1.00 0.00 H new ATOM 415 N CYS A 28 26.246 22.721 25.998 1.00 0.00 N ATOM 416 CA CYS A 28 27.472 23.476 26.247 1.00 0.00 C ATOM 417 C CYS A 28 28.729 22.598 26.184 1.00 0.00 C ATOM 418 O CYS A 28 28.737 21.479 26.705 1.00 0.00 O ATOM 419 CB CYS A 28 27.409 24.208 27.590 1.00 0.00 C ATOM 420 SG CYS A 28 25.877 25.087 27.991 1.00 0.00 S ATOM 0 H CYS A 28 26.051 22.016 26.709 1.00 0.00 H new ATOM 0 HA CYS A 28 27.546 24.211 25.446 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.596 23.480 28.379 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.227 24.927 27.620 1.00 0.00 H new ATOM 425 N VAL A 29 29.803 23.135 25.595 1.00 0.00 N ATOM 426 CA VAL A 29 31.066 22.435 25.308 1.00 0.00 C ATOM 427 C VAL A 29 32.286 23.260 25.726 1.00 0.00 C ATOM 428 O VAL A 29 32.197 24.480 25.875 1.00 0.00 O ATOM 429 CB VAL A 29 31.154 22.011 23.825 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.993 21.095 23.418 1.00 0.00 C ATOM 431 CG2 VAL A 29 31.233 23.198 22.858 1.00 0.00 C ATOM 0 H VAL A 29 29.820 24.109 25.292 1.00 0.00 H new ATOM 0 HA VAL A 29 31.071 21.527 25.911 1.00 0.00 H new ATOM 0 HB VAL A 29 32.089 21.457 23.747 1.00 0.00 H new ATOM 0 HG11 VAL A 29 30.096 20.822 22.368 1.00 0.00 H new ATOM 0 HG12 VAL A 29 30.009 20.193 24.030 1.00 0.00 H new ATOM 0 HG13 VAL A 29 29.048 21.618 23.566 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.293 22.830 21.834 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.343 23.818 22.969 1.00 0.00 H new ATOM 0 HG23 VAL A 29 32.119 23.792 23.082 1.00 0.00 H new ATOM 441 N TYR A 30 33.430 22.596 25.921 1.00 0.00 N ATOM 442 CA TYR A 30 34.686 23.229 26.358 1.00 0.00 C ATOM 443 C TYR A 30 35.568 23.767 25.210 1.00 0.00 C ATOM 444 O TYR A 30 36.398 24.646 25.458 1.00 0.00 O ATOM 445 CB TYR A 30 35.454 22.237 27.243 1.00 0.00 C ATOM 446 CG TYR A 30 34.752 21.926 28.555 1.00 0.00 C ATOM 447 CD1 TYR A 30 34.992 22.744 29.680 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.850 20.846 28.650 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.319 22.495 30.893 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.172 20.597 29.861 1.00 0.00 C ATOM 451 CZ TYR A 30 33.401 21.427 30.981 1.00 0.00 C ATOM 452 OH TYR A 30 32.734 21.197 32.146 1.00 0.00 O ATOM 0 H TYR A 30 33.514 21.590 25.779 1.00 0.00 H new ATOM 0 HA TYR A 30 34.418 24.120 26.926 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.603 21.309 26.691 1.00 0.00 H new ATOM 0 HB3 TYR A 30 36.443 22.643 27.456 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.693 23.563 29.611 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.678 20.209 27.795 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.506 23.120 31.754 1.00 0.00 H new ATOM 0 HE2 TYR A 30 32.478 19.772 29.932 1.00 0.00 H new ATOM 0 HH TYR A 30 32.140 20.425 32.036 1.00 0.00 H new ATOM 462 N ASN A 31 35.397 23.261 23.978 1.00 0.00 N ATOM 463 CA ASN A 31 35.991 23.710 22.714 1.00 0.00 C ATOM 464 C ASN A 31 35.250 23.108 21.498 1.00 0.00 C ATOM 465 O ASN A 31 35.042 21.867 21.462 1.00 0.00 O ATOM 466 CB ASN A 31 37.488 23.332 22.731 1.00 0.00 C ATOM 467 CG ASN A 31 38.173 23.637 21.419 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.741 24.702 21.213 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.176 22.703 20.510 1.00 0.00 N ATOM 470 OXT ASN A 31 34.915 23.869 20.563 1.00 0.00 O1- ATOM 0 H ASN A 31 34.786 22.458 23.831 1.00 0.00 H new ATOM 0 HA ASN A 31 35.893 24.791 22.615 1.00 0.00 H new ATOM 0 HB2 ASN A 31 37.988 23.874 23.534 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.589 22.270 22.953 1.00 0.00 H new ATOM 0 HD21 ASN A 31 38.653 22.857 19.622 1.00 0.00 H new ATOM 0 HD22 ASN A 31 37.701 21.818 20.687 1.00 0.00 H new TER 477 ASN A 31