USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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+ -178:sc= 0.639 (180deg=0.597) 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 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 147:sc= 1.27 (180deg=1.03) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.796 29.844 19.912 1.00 0.00 N ATOM 2 CA ALA A 1 15.765 30.957 18.947 1.00 0.00 C ATOM 3 C ALA A 1 16.555 30.592 17.699 1.00 0.00 C ATOM 4 O ALA A 1 17.591 29.935 17.799 1.00 0.00 O ATOM 5 CB ALA A 1 16.308 32.252 19.553 1.00 0.00 C ATOM 0 H1 ALA A 1 15.225 30.091 20.746 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.407 28.988 19.467 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.778 29.666 20.205 1.00 0.00 H new ATOM 0 HA ALA A 1 14.723 31.130 18.678 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.267 33.047 18.809 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.703 32.532 20.416 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.341 32.102 19.867 1.00 0.00 H new ATOM 13 N PHE A 2 16.072 31.000 16.526 1.00 0.00 N ATOM 14 CA PHE A 2 16.777 30.810 15.258 1.00 0.00 C ATOM 15 C PHE A 2 18.045 31.681 15.200 1.00 0.00 C ATOM 16 O PHE A 2 18.021 32.870 15.540 1.00 0.00 O ATOM 17 CB PHE A 2 15.828 31.082 14.080 1.00 0.00 C ATOM 18 CG PHE A 2 14.561 30.241 14.127 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.362 30.798 14.612 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.597 28.885 13.749 1.00 0.00 C ATOM 21 CE1 PHE A 2 12.215 29.998 14.754 1.00 0.00 C ATOM 22 CE2 PHE A 2 13.446 28.087 13.874 1.00 0.00 C ATOM 23 CZ PHE A 2 12.258 28.641 14.387 1.00 0.00 C ATOM 0 H PHE A 2 15.175 31.475 16.428 1.00 0.00 H new ATOM 0 HA PHE A 2 17.104 29.773 15.184 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.556 32.138 14.077 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.353 30.885 13.145 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.324 31.845 14.876 1.00 0.00 H new ATOM 0 HD2 PHE A 2 15.510 28.457 13.362 1.00 0.00 H new ATOM 0 HE1 PHE A 2 11.303 30.424 15.144 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.473 27.049 13.576 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.379 28.024 14.499 1.00 0.00 H new ATOM 33 N CYS A 3 19.157 31.072 14.780 1.00 0.00 N ATOM 34 CA CYS A 3 20.458 31.726 14.636 1.00 0.00 C ATOM 35 C CYS A 3 20.523 32.580 13.358 1.00 0.00 C ATOM 36 O CYS A 3 19.945 32.229 12.326 1.00 0.00 O ATOM 37 CB CYS A 3 21.555 30.654 14.684 1.00 0.00 C ATOM 38 SG CYS A 3 23.234 31.177 14.247 1.00 0.00 S ATOM 0 H CYS A 3 19.177 30.085 14.524 1.00 0.00 H new ATOM 0 HA CYS A 3 20.613 32.421 15.461 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.580 30.240 15.692 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.267 29.844 14.014 1.00 0.00 H new ATOM 43 N ASN A 4 21.239 33.705 13.433 1.00 0.00 N ATOM 44 CA ASN A 4 21.366 34.686 12.352 1.00 0.00 C ATOM 45 C ASN A 4 22.807 34.722 11.811 1.00 0.00 C ATOM 46 O ASN A 4 23.748 35.016 12.559 1.00 0.00 O ATOM 47 CB ASN A 4 20.897 36.049 12.888 1.00 0.00 C ATOM 48 CG ASN A 4 19.472 36.001 13.411 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.245 35.895 14.613 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.490 36.074 12.545 1.00 0.00 N ATOM 0 H ASN A 4 21.760 33.966 14.270 1.00 0.00 H new ATOM 0 HA ASN A 4 20.739 34.409 11.505 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.565 36.372 13.687 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.966 36.793 12.094 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.523 36.043 12.867 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.694 36.162 11.549 1.00 0.00 H new ATOM 57 N LEU A 5 22.983 34.428 10.516 1.00 0.00 N ATOM 58 CA LEU A 5 24.290 34.233 9.878 1.00 0.00 C ATOM 59 C LEU A 5 25.101 35.530 9.769 1.00 0.00 C ATOM 60 O LEU A 5 26.269 35.558 10.154 1.00 0.00 O ATOM 61 CB LEU A 5 24.105 33.623 8.473 1.00 0.00 C ATOM 62 CG LEU A 5 23.914 32.099 8.473 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.492 31.650 8.811 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.269 31.534 7.099 1.00 0.00 C ATOM 0 H LEU A 5 22.202 34.317 9.869 1.00 0.00 H new ATOM 0 HA LEU A 5 24.853 33.552 10.517 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.241 34.087 7.998 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.975 33.870 7.864 1.00 0.00 H new ATOM 0 HG LEU A 5 24.574 31.721 9.254 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.440 30.561 8.790 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.224 32.007 9.805 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.797 32.061 8.079 1.00 0.00 H new ATOM 0 HD21 LEU A 5 24.132 30.453 7.104 1.00 0.00 H new ATOM 0 HD22 LEU A 5 23.620 31.979 6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.308 31.767 6.867 1.00 0.00 H new ATOM 76 N ARG A 6 24.491 36.623 9.302 1.00 0.00 N ATOM 77 CA ARG A 6 25.191 37.909 9.118 1.00 0.00 C ATOM 78 C ARG A 6 25.665 38.491 10.455 1.00 0.00 C ATOM 79 O ARG A 6 26.813 38.934 10.549 1.00 0.00 O ATOM 80 CB ARG A 6 24.301 38.885 8.329 1.00 0.00 C ATOM 81 CG ARG A 6 24.162 38.429 6.865 1.00 0.00 C ATOM 82 CD ARG A 6 23.336 39.392 6.004 1.00 0.00 C ATOM 83 NE ARG A 6 21.899 39.368 6.338 1.00 0.00 N ATOM 84 CZ ARG A 6 20.992 38.533 5.863 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.258 37.522 5.089 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.745 38.712 6.165 1.00 0.00 N ATOM 0 H ARG A 6 23.505 36.648 9.041 1.00 0.00 H new ATOM 0 HA ARG A 6 26.093 37.736 8.531 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.316 38.943 8.792 1.00 0.00 H new ATOM 0 HB3 ARG A 6 24.730 39.886 8.364 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.155 38.324 6.429 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.698 37.443 6.842 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.717 40.405 6.132 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.464 39.134 4.953 1.00 0.00 H new ATOM 0 HE ARG A 6 21.572 40.068 7.004 1.00 0.00 H new ATOM 0 HH11 ARG A 6 22.221 37.332 4.811 1.00 0.00 H new ATOM 0 HH12 ARG A 6 20.504 36.919 4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.472 39.491 6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 6 19.036 38.074 5.804 1.00 0.00 H new ATOM 100 N ARG A 7 24.831 38.363 11.499 1.00 0.00 N ATOM 101 CA ARG A 7 25.154 38.668 12.907 1.00 0.00 C ATOM 102 C ARG A 7 26.279 37.785 13.452 1.00 0.00 C ATOM 103 O ARG A 7 27.153 38.280 14.167 1.00 0.00 O ATOM 104 CB ARG A 7 23.864 38.509 13.745 1.00 0.00 C ATOM 105 CG ARG A 7 23.989 38.931 15.223 1.00 0.00 C ATOM 106 CD ARG A 7 22.758 38.528 16.057 1.00 0.00 C ATOM 107 NE ARG A 7 22.864 39.038 17.441 1.00 0.00 N ATOM 108 CZ ARG A 7 22.542 38.440 18.579 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.948 37.286 18.654 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 22.832 39.005 19.712 1.00 0.00 N ATOM 0 H ARG A 7 23.874 38.031 11.383 1.00 0.00 H new ATOM 0 HA ARG A 7 25.521 39.692 12.971 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.073 39.098 13.281 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.550 37.466 13.706 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.881 38.475 15.654 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.124 40.011 15.279 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.854 38.919 15.590 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.664 37.442 16.072 1.00 0.00 H new ATOM 0 HE ARG A 7 23.237 39.983 17.533 1.00 0.00 H new ATOM 0 HH11 ARG A 7 21.701 36.783 17.802 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.729 36.883 19.565 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.307 39.908 19.725 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.585 38.546 20.589 1.00 0.00 H new ATOM 124 N CYS A 8 26.269 36.504 13.088 1.00 0.00 N ATOM 125 CA CYS A 8 27.280 35.526 13.499 1.00 0.00 C ATOM 126 C CYS A 8 28.651 35.843 12.885 1.00 0.00 C ATOM 127 O CYS A 8 29.648 35.894 13.601 1.00 0.00 O ATOM 128 CB CYS A 8 26.801 34.119 13.120 1.00 0.00 C ATOM 129 SG CYS A 8 27.981 32.789 13.446 1.00 0.00 S ATOM 0 H CYS A 8 25.546 36.107 12.488 1.00 0.00 H new ATOM 0 HA CYS A 8 27.407 35.577 14.580 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.880 33.907 13.664 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.553 34.111 12.059 1.00 0.00 H new ATOM 134 N GLU A 9 28.703 36.185 11.595 1.00 0.00 N ATOM 135 CA GLU A 9 29.956 36.558 10.920 1.00 0.00 C ATOM 136 C GLU A 9 30.617 37.774 11.574 1.00 0.00 C ATOM 137 O GLU A 9 31.833 37.790 11.759 1.00 0.00 O ATOM 138 CB GLU A 9 29.683 36.904 9.457 1.00 0.00 C ATOM 139 CG GLU A 9 29.374 35.694 8.575 1.00 0.00 C ATOM 140 CD GLU A 9 28.888 36.121 7.183 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.720 37.339 6.922 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.692 35.229 6.319 1.00 0.00 O1- ATOM 0 H GLU A 9 27.883 36.212 10.988 1.00 0.00 H new ATOM 0 HA GLU A 9 30.625 35.701 11.000 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.844 37.598 9.410 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.550 37.424 9.050 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.267 35.077 8.476 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.613 35.078 9.054 1.00 0.00 H new ATOM 149 N LEU A 10 29.812 38.766 11.966 1.00 0.00 N ATOM 150 CA LEU A 10 30.252 39.960 12.675 1.00 0.00 C ATOM 151 C LEU A 10 30.701 39.647 14.118 1.00 0.00 C ATOM 152 O LEU A 10 31.721 40.160 14.576 1.00 0.00 O ATOM 153 CB LEU A 10 29.097 40.972 12.570 1.00 0.00 C ATOM 154 CG LEU A 10 29.338 42.334 13.234 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.637 42.992 12.779 1.00 0.00 C ATOM 156 CD2 LEU A 10 28.202 43.278 12.848 1.00 0.00 C ATOM 0 H LEU A 10 28.807 38.755 11.791 1.00 0.00 H new ATOM 0 HA LEU A 10 31.148 40.390 12.228 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.879 41.137 11.515 1.00 0.00 H new ATOM 0 HB3 LEU A 10 28.207 40.526 13.013 1.00 0.00 H new ATOM 0 HG LEU A 10 29.392 42.157 14.308 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.754 43.952 13.282 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.479 42.346 13.029 1.00 0.00 H new ATOM 0 HD13 LEU A 10 30.607 43.148 11.701 1.00 0.00 H new ATOM 0 HD21 LEU A 10 28.362 44.250 13.314 1.00 0.00 H new ATOM 0 HD22 LEU A 10 28.178 43.395 11.765 1.00 0.00 H new ATOM 0 HD23 LEU A 10 27.253 42.864 13.189 1.00 0.00 H new ATOM 168 N SER A 11 30.032 38.708 14.795 1.00 0.00 N ATOM 169 CA SER A 11 30.457 38.187 16.107 1.00 0.00 C ATOM 170 C SER A 11 31.839 37.524 16.037 1.00 0.00 C ATOM 171 O SER A 11 32.677 37.714 16.923 1.00 0.00 O ATOM 172 CB SER A 11 29.413 37.198 16.642 1.00 0.00 C ATOM 173 OG SER A 11 29.724 36.791 17.962 1.00 0.00 O ATOM 0 H SER A 11 29.173 38.282 14.448 1.00 0.00 H new ATOM 0 HA SER A 11 30.536 39.031 16.792 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.426 37.661 16.624 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.367 36.325 15.991 1.00 0.00 H new ATOM 0 HG SER A 11 29.043 36.162 18.280 1.00 0.00 H new ATOM 179 N CYS A 12 32.113 36.800 14.951 1.00 0.00 N ATOM 180 CA CYS A 12 33.412 36.199 14.668 1.00 0.00 C ATOM 181 C CYS A 12 34.432 37.243 14.172 1.00 0.00 C ATOM 182 O CYS A 12 35.629 37.104 14.431 1.00 0.00 O ATOM 183 CB CYS A 12 33.208 35.067 13.653 1.00 0.00 C ATOM 184 SG CYS A 12 31.993 33.813 14.140 1.00 0.00 S ATOM 0 H CYS A 12 31.419 36.612 14.228 1.00 0.00 H new ATOM 0 HA CYS A 12 33.833 35.790 15.587 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.898 35.502 12.703 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.166 34.576 13.481 1.00 0.00 H new ATOM 189 N ARG A 13 33.983 38.327 13.519 1.00 0.00 N ATOM 190 CA ARG A 13 34.850 39.436 13.060 1.00 0.00 C ATOM 191 C ARG A 13 35.539 40.139 14.232 1.00 0.00 C ATOM 192 O ARG A 13 36.714 40.477 14.124 1.00 0.00 O ATOM 193 CB ARG A 13 34.060 40.444 12.196 1.00 0.00 C ATOM 194 CG ARG A 13 34.996 41.225 11.248 1.00 0.00 C ATOM 195 CD ARG A 13 34.262 42.264 10.384 1.00 0.00 C ATOM 196 NE ARG A 13 33.772 43.386 11.200 1.00 0.00 N ATOM 197 CZ ARG A 13 33.154 44.486 10.816 1.00 0.00 C ATOM 198 NH1 ARG A 13 32.914 44.780 9.573 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 32.752 45.309 11.733 1.00 0.00 N ATOM 0 H ARG A 13 32.998 38.464 13.290 1.00 0.00 H new ATOM 0 HA ARG A 13 35.630 38.998 12.437 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.307 39.914 11.612 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.529 41.142 12.843 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.760 41.730 11.839 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.511 40.520 10.596 1.00 0.00 H new ATOM 0 HD2 ARG A 13 34.934 42.639 9.612 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.424 41.789 9.874 1.00 0.00 H new ATOM 0 HE ARG A 13 33.933 43.301 12.204 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.208 44.143 8.832 1.00 0.00 H new ATOM 0 HH12 ARG A 13 32.431 45.647 9.338 1.00 0.00 H new ATOM 0 HH21 ARG A 13 32.917 45.097 12.717 1.00 0.00 H new ATOM 0 HH22 ARG A 13 32.271 46.169 11.471 1.00 0.00 H new ATOM 213 N SER A 14 34.867 40.262 15.382 1.00 0.00 N ATOM 214 CA SER A 14 35.484 40.718 16.644 1.00 0.00 C ATOM 215 C SER A 14 36.653 39.822 17.101 1.00 0.00 C ATOM 216 O SER A 14 37.605 40.310 17.706 1.00 0.00 O ATOM 217 CB SER A 14 34.417 40.798 17.741 1.00 0.00 C ATOM 218 OG SER A 14 34.939 41.338 18.944 1.00 0.00 O ATOM 0 H SER A 14 33.874 40.048 15.469 1.00 0.00 H new ATOM 0 HA SER A 14 35.904 41.706 16.458 1.00 0.00 H new ATOM 0 HB2 SER A 14 33.586 41.414 17.396 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.017 39.802 17.933 1.00 0.00 H new ATOM 0 HG SER A 14 34.231 41.375 19.620 1.00 0.00 H new ATOM 224 N LEU A 15 36.634 38.525 16.769 1.00 0.00 N ATOM 225 CA LEU A 15 37.740 37.586 17.027 1.00 0.00 C ATOM 226 C LEU A 15 38.824 37.626 15.931 1.00 0.00 C ATOM 227 O LEU A 15 39.984 37.322 16.206 1.00 0.00 O ATOM 228 CB LEU A 15 37.197 36.143 17.128 1.00 0.00 C ATOM 229 CG LEU A 15 35.895 35.938 17.918 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.494 34.467 17.846 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.046 36.350 19.382 1.00 0.00 C ATOM 0 H LEU A 15 35.837 38.088 16.305 1.00 0.00 H new ATOM 0 HA LEU A 15 38.197 37.896 17.967 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.041 35.769 16.116 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.969 35.522 17.582 1.00 0.00 H new ATOM 0 HG LEU A 15 35.126 36.569 17.472 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.571 34.314 18.405 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.340 34.182 16.805 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.285 33.853 18.277 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.103 36.189 19.904 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.827 35.751 19.850 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.316 37.405 19.437 1.00 0.00 H new ATOM 243 N GLY A 16 38.435 37.973 14.697 1.00 0.00 N ATOM 244 CA GLY A 16 39.283 38.016 13.500 1.00 0.00 C ATOM 245 C GLY A 16 39.055 36.881 12.493 1.00 0.00 C ATOM 246 O GLY A 16 39.961 36.577 11.716 1.00 0.00 O ATOM 0 H GLY A 16 37.472 38.245 14.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.120 38.967 12.993 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.327 37.997 13.814 1.00 0.00 H new ATOM 250 N LEU A 17 37.887 36.228 12.526 1.00 0.00 N ATOM 251 CA LEU A 17 37.543 35.064 11.690 1.00 0.00 C ATOM 252 C LEU A 17 36.094 35.142 11.167 1.00 0.00 C ATOM 253 O LEU A 17 35.307 35.963 11.637 1.00 0.00 O ATOM 254 CB LEU A 17 37.883 33.738 12.421 1.00 0.00 C ATOM 255 CG LEU A 17 37.658 33.668 13.949 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.396 32.230 14.403 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.889 34.104 14.756 1.00 0.00 C ATOM 0 H LEU A 17 37.130 36.501 13.153 1.00 0.00 H new ATOM 0 HA LEU A 17 38.166 35.082 10.796 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.295 32.944 11.961 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.931 33.511 12.228 1.00 0.00 H new ATOM 0 HG LEU A 17 36.813 34.332 14.130 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.241 32.212 15.482 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.507 31.847 13.902 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.253 31.606 14.149 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.669 34.033 15.821 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.731 33.455 14.515 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.142 35.134 14.505 1.00 0.00 H new ATOM 269 N LEU A 18 35.726 34.318 10.180 1.00 0.00 N ATOM 270 CA LEU A 18 34.346 34.220 9.664 1.00 0.00 C ATOM 271 C LEU A 18 33.501 33.251 10.512 1.00 0.00 C ATOM 272 O LEU A 18 34.019 32.633 11.443 1.00 0.00 O ATOM 273 CB LEU A 18 34.384 33.842 8.166 1.00 0.00 C ATOM 274 CG LEU A 18 34.670 35.039 7.237 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.054 34.538 5.846 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.443 35.944 7.079 1.00 0.00 C ATOM 0 H LEU A 18 36.380 33.692 9.709 1.00 0.00 H new ATOM 0 HA LEU A 18 33.853 35.189 9.747 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.149 33.081 8.011 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.429 33.396 7.888 1.00 0.00 H new ATOM 0 HG LEU A 18 35.482 35.607 7.691 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.255 35.389 5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.947 33.917 5.917 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.235 33.950 5.432 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.687 36.775 6.417 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.620 35.370 6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.149 36.331 8.054 1.00 0.00 H new ATOM 288 N GLY A 19 32.208 33.101 10.199 1.00 0.00 N ATOM 289 CA GLY A 19 31.315 32.167 10.897 1.00 0.00 C ATOM 290 C GLY A 19 30.000 31.849 10.184 1.00 0.00 C ATOM 291 O GLY A 19 29.675 32.440 9.151 1.00 0.00 O ATOM 0 H GLY A 19 31.750 33.625 9.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.853 31.233 11.062 1.00 0.00 H new ATOM 0 HA3 GLY A 19 31.084 32.579 11.879 1.00 0.00 H new ATOM 295 N LYS A 20 29.261 30.884 10.742 1.00 0.00 N ATOM 296 CA LYS A 20 27.929 30.411 10.312 1.00 0.00 C ATOM 297 C LYS A 20 27.217 29.668 11.458 1.00 0.00 C ATOM 298 O LYS A 20 27.812 29.425 12.505 1.00 0.00 O ATOM 299 CB LYS A 20 28.042 29.596 9.002 1.00 0.00 C ATOM 300 CG LYS A 20 29.018 28.407 8.974 1.00 0.00 C ATOM 301 CD LYS A 20 28.615 27.255 9.902 1.00 0.00 C ATOM 302 CE LYS A 20 29.392 25.990 9.524 1.00 0.00 C ATOM 303 NZ LYS A 20 29.026 24.839 10.379 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.594 30.375 11.561 1.00 0.00 H new ATOM 0 HA LYS A 20 27.294 31.265 10.079 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.049 29.219 8.756 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.329 30.282 8.205 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.089 28.031 7.953 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.011 28.757 9.255 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.819 27.522 10.939 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.543 27.071 9.825 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.197 25.743 8.480 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.461 26.181 9.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.087 23.961 9.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.680 24.784 11.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.054 24.961 10.728 1.00 0.00 H new ATOM 317 N CYS A 21 25.941 29.323 11.308 1.00 0.00 N ATOM 318 CA CYS A 21 25.176 28.678 12.383 1.00 0.00 C ATOM 319 C CYS A 21 25.434 27.157 12.444 1.00 0.00 C ATOM 320 O CYS A 21 25.471 26.494 11.407 1.00 0.00 O ATOM 321 CB CYS A 21 23.693 29.007 12.189 1.00 0.00 C ATOM 322 SG CYS A 21 23.321 30.781 12.254 1.00 0.00 S ATOM 0 H CYS A 21 25.409 29.478 10.451 1.00 0.00 H new ATOM 0 HA CYS A 21 25.506 29.067 13.346 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.366 28.612 11.227 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.114 28.496 12.958 1.00 0.00 H new ATOM 327 N ILE A 22 25.591 26.582 13.645 1.00 0.00 N ATOM 328 CA ILE A 22 25.669 25.116 13.863 1.00 0.00 C ATOM 329 C ILE A 22 24.276 24.498 14.127 1.00 0.00 C ATOM 330 O ILE A 22 24.040 23.308 13.898 1.00 0.00 O ATOM 331 CB ILE A 22 26.715 24.784 14.959 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.734 23.274 15.293 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.528 25.637 16.226 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.972 22.809 16.068 1.00 0.00 C ATOM 0 H ILE A 22 25.669 27.121 14.507 1.00 0.00 H new ATOM 0 HA ILE A 22 26.020 24.646 12.944 1.00 0.00 H new ATOM 0 HB ILE A 22 27.690 25.043 14.545 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.845 23.033 15.875 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.669 22.709 14.363 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.285 25.366 16.962 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.630 26.692 15.973 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.537 25.458 16.642 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.901 21.738 16.259 1.00 0.00 H new ATOM 0 HD12 ILE A 22 28.867 23.014 15.481 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.030 23.343 17.016 1.00 0.00 H new ATOM 346 N GLY A 23 23.319 25.331 14.534 1.00 0.00 N ATOM 347 CA GLY A 23 21.927 24.978 14.807 1.00 0.00 C ATOM 348 C GLY A 23 21.203 26.245 15.248 1.00 0.00 C ATOM 349 O GLY A 23 21.111 27.205 14.474 1.00 0.00 O ATOM 0 H GLY A 23 23.504 26.322 14.690 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.457 24.560 13.917 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.872 24.216 15.584 1.00 0.00 H new ATOM 353 N GLU A 24 20.740 26.273 16.498 1.00 0.00 N ATOM 354 CA GLU A 24 20.258 27.487 17.170 1.00 0.00 C ATOM 355 C GLU A 24 21.402 28.403 17.668 1.00 0.00 C ATOM 356 O GLU A 24 21.115 29.521 18.108 1.00 0.00 O ATOM 357 CB GLU A 24 19.316 27.118 18.323 1.00 0.00 C ATOM 358 CG GLU A 24 17.920 26.658 17.861 1.00 0.00 C ATOM 359 CD GLU A 24 16.847 26.959 18.925 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.681 27.273 18.588 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.157 26.919 20.150 1.00 0.00 O1- ATOM 0 H GLU A 24 20.687 25.440 17.085 1.00 0.00 H new ATOM 0 HA GLU A 24 19.709 28.062 16.424 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.773 26.324 18.914 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.205 27.981 18.980 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.660 27.159 16.929 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.938 25.588 17.653 1.00 0.00 H new ATOM 368 N LYS A 25 22.680 27.990 17.569 1.00 0.00 N ATOM 369 CA LYS A 25 23.874 28.821 17.867 1.00 0.00 C ATOM 370 C LYS A 25 24.758 29.154 16.653 1.00 0.00 C ATOM 371 O LYS A 25 24.750 28.457 15.630 1.00 0.00 O ATOM 372 CB LYS A 25 24.757 28.150 18.929 1.00 0.00 C ATOM 373 CG LYS A 25 24.044 27.979 20.266 1.00 0.00 C ATOM 374 CD LYS A 25 25.051 27.775 21.407 1.00 0.00 C ATOM 375 CE LYS A 25 24.332 27.547 22.732 1.00 0.00 C ATOM 376 NZ LYS A 25 25.288 27.382 23.848 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.923 27.045 17.272 1.00 0.00 H new ATOM 0 HA LYS A 25 23.457 29.762 18.227 1.00 0.00 H new ATOM 0 HB2 LYS A 25 25.077 27.174 18.565 1.00 0.00 H new ATOM 0 HB3 LYS A 25 25.658 28.746 19.076 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.431 28.857 20.470 1.00 0.00 H new ATOM 0 HG3 LYS A 25 23.369 27.125 20.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 25.691 26.921 21.184 1.00 0.00 H new ATOM 0 HD3 LYS A 25 25.699 28.648 21.486 1.00 0.00 H new ATOM 0 HE2 LYS A 25 23.672 28.390 22.939 1.00 0.00 H new ATOM 0 HE3 LYS A 25 23.702 26.660 22.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 24.765 27.229 24.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 25.901 26.563 23.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 25.872 28.238 23.935 1.00 0.00 H new ATOM 390 N CYS A 26 25.554 30.213 16.825 1.00 0.00 N ATOM 391 CA CYS A 26 26.642 30.669 15.963 1.00 0.00 C ATOM 392 C CYS A 26 27.982 29.959 16.261 1.00 0.00 C ATOM 393 O CYS A 26 28.350 29.777 17.429 1.00 0.00 O ATOM 394 CB CYS A 26 26.791 32.181 16.188 1.00 0.00 C ATOM 395 SG CYS A 26 28.259 32.949 15.449 1.00 0.00 S ATOM 0 H CYS A 26 25.443 30.821 17.637 1.00 0.00 H new ATOM 0 HA CYS A 26 26.398 30.432 14.928 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.906 32.677 15.790 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.807 32.370 17.261 1.00 0.00 H new ATOM 400 N GLU A 27 28.745 29.631 15.211 1.00 0.00 N ATOM 401 CA GLU A 27 30.133 29.152 15.305 1.00 0.00 C ATOM 402 C GLU A 27 31.052 29.824 14.267 1.00 0.00 C ATOM 403 O GLU A 27 30.578 30.353 13.257 1.00 0.00 O ATOM 404 CB GLU A 27 30.177 27.619 15.241 1.00 0.00 C ATOM 405 CG GLU A 27 29.940 26.969 13.864 1.00 0.00 C ATOM 406 CD GLU A 27 30.464 25.524 13.812 1.00 0.00 C ATOM 407 OE1 GLU A 27 30.515 24.959 12.683 1.00 0.00 O ATOM 408 OE2 GLU A 27 30.863 24.976 14.864 1.00 0.00 O1- ATOM 0 H GLU A 27 28.409 29.692 14.250 1.00 0.00 H new ATOM 0 HA GLU A 27 30.530 29.447 16.276 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.151 27.293 15.607 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.430 27.230 15.933 1.00 0.00 H new ATOM 0 HG2 GLU A 27 28.874 26.976 13.638 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.433 27.562 13.093 1.00 0.00 H new ATOM 415 N CYS A 28 32.363 29.828 14.533 1.00 0.00 N ATOM 416 CA CYS A 28 33.368 30.575 13.778 1.00 0.00 C ATOM 417 C CYS A 28 34.425 29.649 13.160 1.00 0.00 C ATOM 418 O CYS A 28 34.562 28.503 13.586 1.00 0.00 O ATOM 419 CB CYS A 28 34.014 31.634 14.682 1.00 0.00 C ATOM 420 SG CYS A 28 32.896 32.723 15.594 1.00 0.00 S ATOM 0 H CYS A 28 32.763 29.294 15.304 1.00 0.00 H new ATOM 0 HA CYS A 28 32.870 31.076 12.948 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.651 31.122 15.403 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.665 32.255 14.066 1.00 0.00 H new ATOM 425 N VAL A 29 35.193 30.131 12.175 1.00 0.00 N ATOM 426 CA VAL A 29 36.220 29.339 11.466 1.00 0.00 C ATOM 427 C VAL A 29 37.662 29.725 11.847 1.00 0.00 C ATOM 428 O VAL A 29 38.228 30.631 11.238 1.00 0.00 O ATOM 429 CB VAL A 29 35.973 29.320 9.943 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.717 28.487 9.656 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.807 30.685 9.265 1.00 0.00 C ATOM 0 H VAL A 29 35.122 31.092 11.840 1.00 0.00 H new ATOM 0 HA VAL A 29 36.112 28.311 11.811 1.00 0.00 H new ATOM 0 HB VAL A 29 36.882 28.894 9.519 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.532 28.466 8.582 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.864 27.470 10.019 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.861 28.933 10.163 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.639 30.543 8.197 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.954 31.206 9.700 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.709 31.278 9.415 1.00 0.00 H new ATOM 441 N PRO A 30 38.312 29.047 12.817 1.00 0.00 N ATOM 442 CA PRO A 30 39.677 29.362 13.267 1.00 0.00 C ATOM 443 C PRO A 30 40.793 28.865 12.328 1.00 0.00 C ATOM 444 O PRO A 30 41.912 28.586 12.769 1.00 0.00 O ATOM 445 CB PRO A 30 39.755 28.777 14.683 1.00 0.00 C ATOM 446 CG PRO A 30 38.908 27.513 14.549 1.00 0.00 C ATOM 447 CD PRO A 30 37.766 27.977 13.645 1.00 0.00 C ATOM 0 HA PRO A 30 39.856 30.437 13.258 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.781 28.552 14.976 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.353 29.461 15.430 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.471 26.692 14.104 1.00 0.00 H new ATOM 0 HG3 PRO A 30 38.545 27.163 15.515 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.399 27.156 13.029 1.00 0.00 H new ATOM 0 HD3 PRO A 30 36.922 28.334 14.236 1.00 0.00 H new ATOM 455 N TYR A 31 40.494 28.745 11.035 1.00 0.00 N ATOM 456 CA TYR A 31 41.345 28.158 9.998 1.00 0.00 C ATOM 457 C TYR A 31 41.893 29.210 9.030 1.00 0.00 C ATOM 458 O TYR A 31 43.021 29.015 8.525 1.00 0.00 O ATOM 459 CB TYR A 31 40.568 27.059 9.254 1.00 0.00 C ATOM 460 CG TYR A 31 39.603 26.206 10.067 1.00 0.00 C ATOM 461 CD1 TYR A 31 40.067 25.418 11.143 1.00 0.00 C ATOM 462 CD2 TYR A 31 38.239 26.185 9.720 1.00 0.00 C ATOM 463 CE1 TYR A 31 39.168 24.598 11.853 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.335 25.365 10.428 1.00 0.00 C ATOM 465 CZ TYR A 31 37.801 24.559 11.486 1.00 0.00 C ATOM 466 OH TYR A 31 36.939 23.737 12.142 1.00 0.00 O ATOM 467 OXT TYR A 31 41.175 30.186 8.712 1.00 0.00 O1- ATOM 0 H TYR A 31 39.603 29.072 10.661 1.00 0.00 H new ATOM 0 HA TYR A 31 42.213 27.713 10.484 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.004 27.532 8.450 1.00 0.00 H new ATOM 0 HB3 TYR A 31 41.293 26.393 8.786 1.00 0.00 H new ATOM 0 HD1 TYR A 31 41.110 25.444 11.421 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.882 26.800 8.907 1.00 0.00 H new ATOM 0 HE1 TYR A 31 39.522 23.998 12.678 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.289 25.355 10.160 1.00 0.00 H new ATOM 0 HH TYR A 31 36.040 23.836 11.764 1.00 0.00 H new TER 477 TYR A 31