USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.0063) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -99:sc= 1.3 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -141:sc= 1.23 (180deg=0.699) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.377 27.816 17.024 1.00 0.00 N ATOM 2 CA ALA A 1 14.636 29.180 16.533 1.00 0.00 C ATOM 3 C ALA A 1 15.909 29.220 15.686 1.00 0.00 C ATOM 4 O ALA A 1 16.976 28.837 16.171 1.00 0.00 O ATOM 5 CB ALA A 1 14.685 30.183 17.691 1.00 0.00 C ATOM 0 H1 ALA A 1 13.509 27.812 17.596 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.262 27.172 16.216 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.178 27.499 17.607 1.00 0.00 H new ATOM 0 HA ALA A 1 13.808 29.476 15.889 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.878 31.182 17.299 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.731 30.178 18.218 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.482 29.904 18.381 1.00 0.00 H new ATOM 13 N PHE A 2 15.820 29.695 14.436 1.00 0.00 N ATOM 14 CA PHE A 2 16.968 29.834 13.528 1.00 0.00 C ATOM 15 C PHE A 2 18.049 30.777 14.085 1.00 0.00 C ATOM 16 O PHE A 2 17.741 31.853 14.596 1.00 0.00 O ATOM 17 CB PHE A 2 16.516 30.370 12.157 1.00 0.00 C ATOM 18 CG PHE A 2 15.435 29.571 11.459 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.090 29.971 11.554 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.773 28.444 10.689 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.086 29.231 10.907 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.768 27.715 10.027 1.00 0.00 C ATOM 23 CZ PHE A 2 13.424 28.103 10.141 1.00 0.00 C ATOM 0 H PHE A 2 14.938 29.997 14.022 1.00 0.00 H new ATOM 0 HA PHE A 2 17.396 28.837 13.425 1.00 0.00 H new ATOM 0 HB2 PHE A 2 16.159 31.392 12.287 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.386 30.418 11.502 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.828 30.849 12.126 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.805 28.138 10.606 1.00 0.00 H new ATOM 0 HE1 PHE A 2 12.052 29.530 10.999 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.031 26.855 9.430 1.00 0.00 H new ATOM 0 HZ PHE A 2 12.652 27.536 9.641 1.00 0.00 H new ATOM 33 N CYS A 3 19.316 30.402 13.907 1.00 0.00 N ATOM 34 CA CYS A 3 20.478 31.258 14.160 1.00 0.00 C ATOM 35 C CYS A 3 20.602 32.360 13.084 1.00 0.00 C ATOM 36 O CYS A 3 20.446 32.091 11.888 1.00 0.00 O ATOM 37 CB CYS A 3 21.707 30.336 14.226 1.00 0.00 C ATOM 38 SG CYS A 3 23.358 31.078 14.120 1.00 0.00 S ATOM 0 H CYS A 3 19.570 29.472 13.575 1.00 0.00 H new ATOM 0 HA CYS A 3 20.379 31.795 15.103 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.654 29.780 15.162 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.619 29.609 13.419 1.00 0.00 H new ATOM 43 N ASN A 4 20.913 33.597 13.485 1.00 0.00 N ATOM 44 CA ASN A 4 21.106 34.718 12.556 1.00 0.00 C ATOM 45 C ASN A 4 22.558 34.764 12.034 1.00 0.00 C ATOM 46 O ASN A 4 23.503 35.026 12.787 1.00 0.00 O ATOM 47 CB ASN A 4 20.625 36.024 13.215 1.00 0.00 C ATOM 48 CG ASN A 4 19.106 36.058 13.315 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.399 36.140 12.319 1.00 0.00 O ATOM 50 ND2 ASN A 4 18.540 35.987 14.494 1.00 0.00 N ATOM 0 H ASN A 4 21.039 33.851 14.465 1.00 0.00 H new ATOM 0 HA ASN A 4 20.494 34.577 11.666 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.061 36.115 14.210 1.00 0.00 H new ATOM 0 HB3 ASN A 4 20.974 36.878 12.635 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.523 36.000 14.573 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.116 35.918 15.333 1.00 0.00 H new ATOM 57 N LEU A 5 22.737 34.497 10.734 1.00 0.00 N ATOM 58 CA LEU A 5 24.028 34.250 10.090 1.00 0.00 C ATOM 59 C LEU A 5 24.889 35.501 9.974 1.00 0.00 C ATOM 60 O LEU A 5 26.045 35.471 10.396 1.00 0.00 O ATOM 61 CB LEU A 5 23.770 33.570 8.734 1.00 0.00 C ATOM 62 CG LEU A 5 25.021 33.074 7.975 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.563 32.155 6.848 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.865 34.164 7.300 1.00 0.00 C ATOM 0 H LEU A 5 21.956 34.446 10.080 1.00 0.00 H new ATOM 0 HA LEU A 5 24.617 33.583 10.719 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.108 32.720 8.897 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.236 34.272 8.094 1.00 0.00 H new ATOM 0 HG LEU A 5 25.641 32.600 8.736 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.432 31.793 6.298 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.020 31.308 7.267 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.910 32.706 6.172 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.717 33.706 6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.255 34.696 6.569 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.223 34.866 8.053 1.00 0.00 H new ATOM 76 N ARG A 6 24.357 36.616 9.454 1.00 0.00 N ATOM 77 CA ARG A 6 25.186 37.817 9.263 1.00 0.00 C ATOM 78 C ARG A 6 25.609 38.414 10.610 1.00 0.00 C ATOM 79 O ARG A 6 26.699 38.984 10.715 1.00 0.00 O ATOM 80 CB ARG A 6 24.510 38.803 8.292 1.00 0.00 C ATOM 81 CG ARG A 6 25.439 39.929 7.790 1.00 0.00 C ATOM 82 CD ARG A 6 26.687 39.426 7.044 1.00 0.00 C ATOM 83 NE ARG A 6 27.597 40.525 6.664 1.00 0.00 N ATOM 84 CZ ARG A 6 28.905 40.424 6.500 1.00 0.00 C ATOM 85 NH1 ARG A 6 29.559 39.309 6.615 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 29.608 41.472 6.212 1.00 0.00 N ATOM 0 H ARG A 6 23.384 36.713 9.165 1.00 0.00 H new ATOM 0 HA ARG A 6 26.122 37.542 8.776 1.00 0.00 H new ATOM 0 HB2 ARG A 6 24.132 38.249 7.433 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.648 39.251 8.787 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.873 40.585 7.129 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.756 40.531 8.642 1.00 0.00 H new ATOM 0 HD2 ARG A 6 27.222 38.716 7.675 1.00 0.00 H new ATOM 0 HD3 ARG A 6 26.379 38.887 6.148 1.00 0.00 H new ATOM 0 HE ARG A 6 27.179 41.444 6.515 1.00 0.00 H new ATOM 0 HH11 ARG A 6 29.063 38.448 6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 6 30.569 39.294 6.477 1.00 0.00 H new ATOM 0 HH21 ARG A 6 29.153 42.379 6.111 1.00 0.00 H new ATOM 0 HH22 ARG A 6 30.617 41.391 6.086 1.00 0.00 H new ATOM 100 N ARG A 7 24.817 38.208 11.672 1.00 0.00 N ATOM 101 CA ARG A 7 25.226 38.495 13.056 1.00 0.00 C ATOM 102 C ARG A 7 26.375 37.594 13.491 1.00 0.00 C ATOM 103 O ARG A 7 27.336 38.088 14.069 1.00 0.00 O ATOM 104 CB ARG A 7 24.041 38.352 14.028 1.00 0.00 C ATOM 105 CG ARG A 7 24.472 38.812 15.429 1.00 0.00 C ATOM 106 CD ARG A 7 23.350 38.810 16.469 1.00 0.00 C ATOM 107 NE ARG A 7 23.933 38.888 17.818 1.00 0.00 N ATOM 108 CZ ARG A 7 24.570 39.910 18.355 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.525 41.116 17.875 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 25.323 39.736 19.396 1.00 0.00 N ATOM 0 H ARG A 7 23.870 37.836 11.596 1.00 0.00 H new ATOM 0 HA ARG A 7 25.571 39.529 13.084 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.197 38.949 13.681 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.706 37.315 14.061 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.276 38.165 15.779 1.00 0.00 H new ATOM 0 HG3 ARG A 7 24.882 39.819 15.357 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.682 39.654 16.300 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.751 37.905 16.372 1.00 0.00 H new ATOM 0 HE ARG A 7 23.833 38.059 18.403 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.975 41.312 17.039 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.040 41.867 18.335 1.00 0.00 H new ATOM 0 HH21 ARG A 7 25.424 38.806 19.802 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.814 40.529 19.808 1.00 0.00 H new ATOM 124 N CYS A 8 26.299 36.299 13.194 1.00 0.00 N ATOM 125 CA CYS A 8 27.366 35.350 13.511 1.00 0.00 C ATOM 126 C CYS A 8 28.703 35.745 12.854 1.00 0.00 C ATOM 127 O CYS A 8 29.735 35.784 13.523 1.00 0.00 O ATOM 128 CB CYS A 8 26.921 33.931 13.126 1.00 0.00 C ATOM 129 SG CYS A 8 28.111 32.639 13.551 1.00 0.00 S ATOM 0 H CYS A 8 25.497 35.877 12.727 1.00 0.00 H new ATOM 0 HA CYS A 8 27.548 35.372 14.585 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.974 33.713 13.619 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.736 33.899 12.052 1.00 0.00 H new ATOM 134 N GLU A 9 28.688 36.155 11.580 1.00 0.00 N ATOM 135 CA GLU A 9 29.887 36.663 10.896 1.00 0.00 C ATOM 136 C GLU A 9 30.446 37.940 11.555 1.00 0.00 C ATOM 137 O GLU A 9 31.654 38.021 11.786 1.00 0.00 O ATOM 138 CB GLU A 9 29.594 36.901 9.404 1.00 0.00 C ATOM 139 CG GLU A 9 29.565 35.596 8.592 1.00 0.00 C ATOM 140 CD GLU A 9 29.365 35.852 7.089 1.00 0.00 C ATOM 141 OE1 GLU A 9 30.021 35.181 6.252 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.558 36.734 6.724 1.00 0.00 O1- ATOM 0 H GLU A 9 27.852 36.145 10.996 1.00 0.00 H new ATOM 0 HA GLU A 9 30.658 35.898 10.988 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.635 37.409 9.302 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.352 37.565 8.990 1.00 0.00 H new ATOM 0 HG2 GLU A 9 30.498 35.054 8.746 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.761 34.958 8.960 1.00 0.00 H new ATOM 149 N LEU A 10 29.593 38.904 11.927 1.00 0.00 N ATOM 150 CA LEU A 10 29.983 40.133 12.639 1.00 0.00 C ATOM 151 C LEU A 10 30.458 39.872 14.086 1.00 0.00 C ATOM 152 O LEU A 10 31.320 40.580 14.612 1.00 0.00 O ATOM 153 CB LEU A 10 28.781 41.096 12.584 1.00 0.00 C ATOM 154 CG LEU A 10 28.930 42.407 13.380 1.00 0.00 C ATOM 155 CD1 LEU A 10 30.090 43.275 12.886 1.00 0.00 C ATOM 156 CD2 LEU A 10 27.643 43.223 13.268 1.00 0.00 C ATOM 0 H LEU A 10 28.592 38.852 11.739 1.00 0.00 H new ATOM 0 HA LEU A 10 30.849 40.578 12.149 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.589 41.347 11.541 1.00 0.00 H new ATOM 0 HB3 LEU A 10 27.901 40.569 12.952 1.00 0.00 H new ATOM 0 HG LEU A 10 29.135 42.124 14.412 1.00 0.00 H new ATOM 0 HD11 LEU A 10 30.145 44.184 13.485 1.00 0.00 H new ATOM 0 HD12 LEU A 10 31.024 42.722 12.980 1.00 0.00 H new ATOM 0 HD13 LEU A 10 29.928 43.538 11.841 1.00 0.00 H new ATOM 0 HD21 LEU A 10 27.750 44.150 13.831 1.00 0.00 H new ATOM 0 HD22 LEU A 10 27.449 43.455 12.221 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.811 42.647 13.672 1.00 0.00 H new ATOM 168 N SER A 11 29.940 38.828 14.730 1.00 0.00 N ATOM 169 CA SER A 11 30.400 38.364 16.038 1.00 0.00 C ATOM 170 C SER A 11 31.802 37.747 15.936 1.00 0.00 C ATOM 171 O SER A 11 32.688 38.105 16.711 1.00 0.00 O ATOM 172 CB SER A 11 29.370 37.383 16.618 1.00 0.00 C ATOM 173 OG SER A 11 29.709 37.005 17.940 1.00 0.00 O ATOM 0 H SER A 11 29.175 38.270 14.351 1.00 0.00 H new ATOM 0 HA SER A 11 30.484 39.210 16.720 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.382 37.843 16.611 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.313 36.496 15.987 1.00 0.00 H new ATOM 0 HG SER A 11 29.036 36.382 18.285 1.00 0.00 H new ATOM 179 N CYS A 12 32.061 36.905 14.929 1.00 0.00 N ATOM 180 CA CYS A 12 33.376 36.290 14.698 1.00 0.00 C ATOM 181 C CYS A 12 34.408 37.292 14.149 1.00 0.00 C ATOM 182 O CYS A 12 35.611 37.150 14.387 1.00 0.00 O ATOM 183 CB CYS A 12 33.205 35.089 13.766 1.00 0.00 C ATOM 184 SG CYS A 12 32.173 33.769 14.453 1.00 0.00 S ATOM 0 H CYS A 12 31.358 36.628 14.244 1.00 0.00 H new ATOM 0 HA CYS A 12 33.774 35.954 15.655 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.766 35.429 12.828 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.188 34.682 13.529 1.00 0.00 H new ATOM 189 N ARG A 13 33.938 38.374 13.512 1.00 0.00 N ATOM 190 CA ARG A 13 34.759 39.530 13.110 1.00 0.00 C ATOM 191 C ARG A 13 35.472 40.191 14.298 1.00 0.00 C ATOM 192 O ARG A 13 36.563 40.735 14.113 1.00 0.00 O ATOM 193 CB ARG A 13 33.874 40.535 12.342 1.00 0.00 C ATOM 194 CG ARG A 13 34.595 41.770 11.788 1.00 0.00 C ATOM 195 CD ARG A 13 35.613 41.410 10.702 1.00 0.00 C ATOM 196 NE ARG A 13 36.451 42.566 10.357 1.00 0.00 N ATOM 197 CZ ARG A 13 36.209 43.508 9.471 1.00 0.00 C ATOM 198 NH1 ARG A 13 35.080 43.613 8.832 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 37.152 44.364 9.218 1.00 0.00 N ATOM 0 H ARG A 13 32.956 38.474 13.255 1.00 0.00 H new ATOM 0 HA ARG A 13 35.554 39.175 12.454 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.399 40.012 11.512 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.077 40.870 13.006 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.861 42.464 11.379 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.103 42.287 12.602 1.00 0.00 H new ATOM 0 HD2 ARG A 13 36.243 40.591 11.048 1.00 0.00 H new ATOM 0 HD3 ARG A 13 35.091 41.057 9.813 1.00 0.00 H new ATOM 0 HE ARG A 13 37.330 42.649 10.868 1.00 0.00 H new ATOM 0 HH11 ARG A 13 34.330 42.945 9.009 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.945 44.364 8.155 1.00 0.00 H new ATOM 0 HH21 ARG A 13 38.048 44.294 9.701 1.00 0.00 H new ATOM 0 HH22 ARG A 13 36.997 45.107 8.536 1.00 0.00 H new ATOM 213 N SER A 14 34.932 40.079 15.517 1.00 0.00 N ATOM 214 CA SER A 14 35.621 40.522 16.741 1.00 0.00 C ATOM 215 C SER A 14 36.948 39.778 16.970 1.00 0.00 C ATOM 216 O SER A 14 37.916 40.383 17.432 1.00 0.00 O ATOM 217 CB SER A 14 34.717 40.368 17.973 1.00 0.00 C ATOM 218 OG SER A 14 34.563 39.014 18.341 1.00 0.00 O ATOM 0 H SER A 14 34.008 39.681 15.686 1.00 0.00 H new ATOM 0 HA SER A 14 35.852 41.578 16.598 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.141 40.926 18.808 1.00 0.00 H new ATOM 0 HB3 SER A 14 33.739 40.802 17.764 1.00 0.00 H new ATOM 0 HG SER A 14 33.708 38.677 18.000 1.00 0.00 H new ATOM 224 N LEU A 15 37.022 38.500 16.588 1.00 0.00 N ATOM 225 CA LEU A 15 38.223 37.656 16.625 1.00 0.00 C ATOM 226 C LEU A 15 39.073 37.801 15.345 1.00 0.00 C ATOM 227 O LEU A 15 40.293 37.645 15.377 1.00 0.00 O ATOM 228 CB LEU A 15 37.798 36.183 16.800 1.00 0.00 C ATOM 229 CG LEU A 15 36.688 35.868 17.823 1.00 0.00 C ATOM 230 CD1 LEU A 15 36.394 34.367 17.807 1.00 0.00 C ATOM 231 CD2 LEU A 15 37.076 36.271 19.243 1.00 0.00 C ATOM 0 H LEU A 15 36.209 38.001 16.227 1.00 0.00 H new ATOM 0 HA LEU A 15 38.838 37.980 17.465 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.472 35.811 15.828 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.683 35.611 17.080 1.00 0.00 H new ATOM 0 HG LEU A 15 35.809 36.445 17.535 1.00 0.00 H new ATOM 0 HD11 LEU A 15 35.610 34.142 18.530 1.00 0.00 H new ATOM 0 HD12 LEU A 15 36.065 34.071 16.811 1.00 0.00 H new ATOM 0 HD13 LEU A 15 37.297 33.816 18.069 1.00 0.00 H new ATOM 0 HD21 LEU A 15 36.261 36.029 19.925 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.973 35.730 19.542 1.00 0.00 H new ATOM 0 HD23 LEU A 15 37.271 37.343 19.277 1.00 0.00 H new ATOM 243 N GLY A 16 38.429 38.087 14.208 1.00 0.00 N ATOM 244 CA GLY A 16 39.057 38.208 12.883 1.00 0.00 C ATOM 245 C GLY A 16 38.969 36.941 12.026 1.00 0.00 C ATOM 246 O GLY A 16 39.723 36.808 11.060 1.00 0.00 O ATOM 0 H GLY A 16 37.422 38.246 14.182 1.00 0.00 H new ATOM 0 HA2 GLY A 16 38.586 39.030 12.344 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.106 38.472 13.014 1.00 0.00 H new ATOM 250 N LEU A 17 38.060 36.028 12.381 1.00 0.00 N ATOM 251 CA LEU A 17 37.717 34.798 11.656 1.00 0.00 C ATOM 252 C LEU A 17 36.263 34.865 11.167 1.00 0.00 C ATOM 253 O LEU A 17 35.496 35.729 11.598 1.00 0.00 O ATOM 254 CB LEU A 17 38.034 33.518 12.467 1.00 0.00 C ATOM 255 CG LEU A 17 38.123 33.544 14.001 1.00 0.00 C ATOM 256 CD1 LEU A 17 38.024 32.124 14.565 1.00 0.00 C ATOM 257 CD2 LEU A 17 39.458 34.093 14.516 1.00 0.00 C ATOM 0 H LEU A 17 37.510 36.133 13.234 1.00 0.00 H new ATOM 0 HA LEU A 17 38.357 34.729 10.776 1.00 0.00 H new ATOM 0 HB2 LEU A 17 37.275 32.781 12.206 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.987 33.138 12.100 1.00 0.00 H new ATOM 0 HG LEU A 17 37.303 34.186 14.323 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.089 32.159 15.653 1.00 0.00 H new ATOM 0 HD12 LEU A 17 37.072 31.682 14.272 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.841 31.519 14.172 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.458 34.085 15.606 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.274 33.470 14.149 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.593 35.114 14.160 1.00 0.00 H new ATOM 269 N LEU A 18 35.888 33.989 10.235 1.00 0.00 N ATOM 270 CA LEU A 18 34.503 33.901 9.756 1.00 0.00 C ATOM 271 C LEU A 18 33.618 33.139 10.754 1.00 0.00 C ATOM 272 O LEU A 18 34.116 32.452 11.649 1.00 0.00 O ATOM 273 CB LEU A 18 34.461 33.307 8.334 1.00 0.00 C ATOM 274 CG LEU A 18 34.701 34.366 7.243 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.986 33.690 5.906 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.482 35.276 7.050 1.00 0.00 C ATOM 0 H LEU A 18 36.525 33.326 9.793 1.00 0.00 H new ATOM 0 HA LEU A 18 34.087 34.906 9.690 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.216 32.525 8.248 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.492 32.835 8.170 1.00 0.00 H new ATOM 0 HG LEU A 18 35.551 34.965 7.570 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.154 34.450 5.143 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.874 33.064 5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.134 33.072 5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.694 36.008 6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.622 34.674 6.757 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.262 35.793 7.984 1.00 0.00 H new ATOM 288 N GLY A 19 32.303 33.292 10.592 1.00 0.00 N ATOM 289 CA GLY A 19 31.277 32.629 11.394 1.00 0.00 C ATOM 290 C GLY A 19 30.266 31.879 10.531 1.00 0.00 C ATOM 291 O GLY A 19 29.977 32.295 9.404 1.00 0.00 O ATOM 0 H GLY A 19 31.911 33.902 9.874 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.752 31.931 12.084 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.756 33.371 11.999 1.00 0.00 H new ATOM 295 N LYS A 20 29.726 30.788 11.076 1.00 0.00 N ATOM 296 CA LYS A 20 28.711 29.925 10.461 1.00 0.00 C ATOM 297 C LYS A 20 27.636 29.569 11.492 1.00 0.00 C ATOM 298 O LYS A 20 27.952 29.303 12.653 1.00 0.00 O ATOM 299 CB LYS A 20 29.410 28.661 9.915 1.00 0.00 C ATOM 300 CG LYS A 20 28.630 27.939 8.805 1.00 0.00 C ATOM 301 CD LYS A 20 28.778 28.668 7.459 1.00 0.00 C ATOM 302 CE LYS A 20 27.954 27.982 6.362 1.00 0.00 C ATOM 303 NZ LYS A 20 28.196 28.585 5.030 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.997 30.464 12.005 1.00 0.00 H new ATOM 0 HA LYS A 20 28.218 30.441 9.637 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.392 28.939 9.532 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.575 27.966 10.739 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.992 26.915 8.709 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.576 27.880 9.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.455 29.704 7.566 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.828 28.690 7.168 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.203 26.921 6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.894 28.054 6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.621 28.093 4.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.935 29.591 5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.203 28.494 4.785 1.00 0.00 H new ATOM 317 N CYS A 21 26.368 29.554 11.082 1.00 0.00 N ATOM 318 CA CYS A 21 25.301 28.993 11.909 1.00 0.00 C ATOM 319 C CYS A 21 25.283 27.477 11.717 1.00 0.00 C ATOM 320 O CYS A 21 25.152 27.012 10.584 1.00 0.00 O ATOM 321 CB CYS A 21 23.949 29.593 11.523 1.00 0.00 C ATOM 322 SG CYS A 21 23.678 31.283 12.116 1.00 0.00 S ATOM 0 H CYS A 21 26.055 29.923 10.184 1.00 0.00 H new ATOM 0 HA CYS A 21 25.486 29.232 12.956 1.00 0.00 H new ATOM 0 HB2 CYS A 21 23.859 29.584 10.437 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.157 28.953 11.914 1.00 0.00 H new ATOM 327 N ILE A 22 25.387 26.702 12.796 1.00 0.00 N ATOM 328 CA ILE A 22 25.407 25.233 12.766 1.00 0.00 C ATOM 329 C ILE A 22 24.601 24.706 13.954 1.00 0.00 C ATOM 330 O ILE A 22 24.955 24.944 15.109 1.00 0.00 O ATOM 331 CB ILE A 22 26.860 24.693 12.771 1.00 0.00 C ATOM 332 CG1 ILE A 22 27.657 25.196 11.543 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.846 23.152 12.818 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.120 24.748 11.492 1.00 0.00 C ATOM 0 H ILE A 22 25.462 27.083 13.739 1.00 0.00 H new ATOM 0 HA ILE A 22 24.949 24.879 11.842 1.00 0.00 H new ATOM 0 HB ILE A 22 27.362 25.072 13.661 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.156 24.852 10.638 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.626 26.285 11.530 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.870 22.779 12.821 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.336 22.820 13.722 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.322 22.766 11.944 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.593 25.151 10.596 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.644 25.115 12.375 1.00 0.00 H new ATOM 0 HD13 ILE A 22 29.167 23.659 11.469 1.00 0.00 H new ATOM 346 N GLY A 23 23.516 23.978 13.690 1.00 0.00 N ATOM 347 CA GLY A 23 22.677 23.381 14.737 1.00 0.00 C ATOM 348 C GLY A 23 21.931 24.423 15.566 1.00 0.00 C ATOM 349 O GLY A 23 21.882 24.323 16.789 1.00 0.00 O ATOM 0 H GLY A 23 23.191 23.783 12.743 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.956 22.706 14.277 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.302 22.778 15.397 1.00 0.00 H new ATOM 353 N GLU A 24 21.408 25.466 14.918 1.00 0.00 N ATOM 354 CA GLU A 24 20.666 26.569 15.540 1.00 0.00 C ATOM 355 C GLU A 24 21.486 27.387 16.567 1.00 0.00 C ATOM 356 O GLU A 24 20.914 28.029 17.454 1.00 0.00 O ATOM 357 CB GLU A 24 19.288 26.092 16.051 1.00 0.00 C ATOM 358 CG GLU A 24 18.380 25.512 14.949 1.00 0.00 C ATOM 359 CD GLU A 24 18.585 24.012 14.672 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.297 23.173 15.559 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.928 23.641 13.525 1.00 0.00 O1- ATOM 0 H GLU A 24 21.492 25.571 13.907 1.00 0.00 H new ATOM 0 HA GLU A 24 20.469 27.300 14.756 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.439 25.334 16.820 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.777 26.930 16.525 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.340 25.677 15.230 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.553 26.065 14.026 1.00 0.00 H new ATOM 368 N LYS A 25 22.823 27.404 16.425 1.00 0.00 N ATOM 369 CA LYS A 25 23.771 28.254 17.173 1.00 0.00 C ATOM 370 C LYS A 25 24.941 28.722 16.294 1.00 0.00 C ATOM 371 O LYS A 25 25.192 28.133 15.245 1.00 0.00 O ATOM 372 CB LYS A 25 24.212 27.540 18.467 1.00 0.00 C ATOM 373 CG LYS A 25 25.115 26.293 18.355 1.00 0.00 C ATOM 374 CD LYS A 25 26.595 26.591 18.036 1.00 0.00 C ATOM 375 CE LYS A 25 27.549 25.598 18.722 1.00 0.00 C ATOM 376 NZ LYS A 25 27.910 24.414 17.907 1.00 0.00 N1+ ATOM 0 H LYS A 25 23.296 26.798 15.755 1.00 0.00 H new ATOM 0 HA LYS A 25 23.264 29.171 17.473 1.00 0.00 H new ATOM 0 HB2 LYS A 25 24.733 28.270 19.086 1.00 0.00 H new ATOM 0 HB3 LYS A 25 23.311 27.248 19.007 1.00 0.00 H new ATOM 0 HG2 LYS A 25 25.065 25.740 19.293 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.715 25.641 17.579 1.00 0.00 H new ATOM 0 HD2 LYS A 25 26.747 26.552 16.957 1.00 0.00 H new ATOM 0 HD3 LYS A 25 26.837 27.605 18.356 1.00 0.00 H new ATOM 0 HE2 LYS A 25 28.463 26.125 18.995 1.00 0.00 H new ATOM 0 HE3 LYS A 25 27.089 25.256 19.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 27.945 23.571 18.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 27.197 24.274 17.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 28.842 24.564 17.470 1.00 0.00 H new ATOM 390 N CYS A 26 25.639 29.784 16.697 1.00 0.00 N ATOM 391 CA CYS A 26 26.781 30.352 15.966 1.00 0.00 C ATOM 392 C CYS A 26 28.134 29.787 16.440 1.00 0.00 C ATOM 393 O CYS A 26 28.345 29.631 17.643 1.00 0.00 O ATOM 394 CB CYS A 26 26.752 31.877 16.153 1.00 0.00 C ATOM 395 SG CYS A 26 28.218 32.775 15.575 1.00 0.00 S ATOM 0 H CYS A 26 25.425 30.287 17.558 1.00 0.00 H new ATOM 0 HA CYS A 26 26.688 30.080 14.915 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.880 32.271 15.631 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.613 32.091 17.213 1.00 0.00 H new ATOM 400 N GLU A 27 29.076 29.543 15.525 1.00 0.00 N ATOM 401 CA GLU A 27 30.481 29.258 15.859 1.00 0.00 C ATOM 402 C GLU A 27 31.454 29.771 14.780 1.00 0.00 C ATOM 403 O GLU A 27 31.079 29.947 13.617 1.00 0.00 O ATOM 404 CB GLU A 27 30.695 27.771 16.197 1.00 0.00 C ATOM 405 CG GLU A 27 30.649 26.804 15.007 1.00 0.00 C ATOM 406 CD GLU A 27 30.931 25.368 15.467 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.930 24.762 15.015 1.00 0.00 O ATOM 408 OE2 GLU A 27 30.169 24.832 16.314 1.00 0.00 O1- ATOM 0 H GLU A 27 28.887 29.537 14.523 1.00 0.00 H new ATOM 0 HA GLU A 27 30.716 29.819 16.763 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.661 27.665 16.690 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.935 27.468 16.917 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.671 26.853 14.529 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.384 27.103 14.260 1.00 0.00 H new ATOM 415 N CYS A 28 32.703 30.039 15.177 1.00 0.00 N ATOM 416 CA CYS A 28 33.725 30.644 14.314 1.00 0.00 C ATOM 417 C CYS A 28 34.741 29.627 13.749 1.00 0.00 C ATOM 418 O CYS A 28 34.857 28.500 14.250 1.00 0.00 O ATOM 419 CB CYS A 28 34.415 31.790 15.068 1.00 0.00 C ATOM 420 SG CYS A 28 33.323 32.964 15.918 1.00 0.00 S ATOM 0 H CYS A 28 33.037 29.839 16.120 1.00 0.00 H new ATOM 0 HA CYS A 28 33.219 31.044 13.435 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.091 31.357 15.805 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.029 32.345 14.359 1.00 0.00 H new ATOM 425 N VAL A 29 35.492 30.036 12.711 1.00 0.00 N ATOM 426 CA VAL A 29 36.395 29.162 11.924 1.00 0.00 C ATOM 427 C VAL A 29 37.866 29.643 11.877 1.00 0.00 C ATOM 428 O VAL A 29 38.139 30.712 11.333 1.00 0.00 O ATOM 429 CB VAL A 29 35.834 28.932 10.502 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.396 28.398 10.550 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.883 30.171 9.588 1.00 0.00 C ATOM 0 H VAL A 29 35.492 31.003 12.385 1.00 0.00 H new ATOM 0 HA VAL A 29 36.423 28.211 12.455 1.00 0.00 H new ATOM 0 HB VAL A 29 36.500 28.189 10.063 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.030 28.247 9.535 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.378 27.450 11.087 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.758 29.118 11.062 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.470 29.919 8.611 1.00 0.00 H new ATOM 0 HG22 VAL A 29 35.297 30.975 10.033 1.00 0.00 H new ATOM 0 HG23 VAL A 29 36.917 30.497 9.472 1.00 0.00 H new ATOM 441 N PRO A 30 38.867 28.883 12.368 1.00 0.00 N ATOM 442 CA PRO A 30 40.277 29.318 12.425 1.00 0.00 C ATOM 443 C PRO A 30 41.061 29.312 11.092 1.00 0.00 C ATOM 444 O PRO A 30 42.298 29.360 11.087 1.00 0.00 O ATOM 445 CB PRO A 30 40.917 28.449 13.518 1.00 0.00 C ATOM 446 CG PRO A 30 40.129 27.145 13.409 1.00 0.00 C ATOM 447 CD PRO A 30 38.713 27.636 13.103 1.00 0.00 C ATOM 0 HA PRO A 30 40.315 30.382 12.658 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.982 28.295 13.342 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.819 28.901 14.505 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.515 26.503 12.618 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.168 26.569 14.334 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.165 26.901 12.513 1.00 0.00 H new ATOM 0 HD3 PRO A 30 38.148 27.793 14.022 1.00 0.00 H new ATOM 455 N TYR A 31 40.355 29.312 9.962 1.00 0.00 N ATOM 456 CA TYR A 31 40.901 29.391 8.591 1.00 0.00 C ATOM 457 C TYR A 31 41.532 30.747 8.280 1.00 0.00 C ATOM 458 O TYR A 31 40.930 31.783 8.638 1.00 0.00 O ATOM 459 CB TYR A 31 39.809 29.059 7.556 1.00 0.00 C ATOM 460 CG TYR A 31 39.132 27.710 7.721 1.00 0.00 C ATOM 461 CD1 TYR A 31 39.903 26.546 7.923 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.727 27.617 7.675 1.00 0.00 C ATOM 463 CE1 TYR A 31 39.273 25.306 8.135 1.00 0.00 C ATOM 464 CE2 TYR A 31 37.092 26.379 7.902 1.00 0.00 C ATOM 465 CZ TYR A 31 37.867 25.226 8.148 1.00 0.00 C ATOM 466 OH TYR A 31 37.253 24.059 8.464 1.00 0.00 O ATOM 467 OXT TYR A 31 42.607 30.783 7.640 1.00 0.00 O1- ATOM 0 H TYR A 31 39.337 29.254 9.969 1.00 0.00 H new ATOM 0 HA TYR A 31 41.698 28.650 8.528 1.00 0.00 H new ATOM 0 HB2 TYR A 31 39.045 29.836 7.599 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.252 29.103 6.561 1.00 0.00 H new ATOM 0 HD1 TYR A 31 40.981 26.607 7.915 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.135 28.496 7.465 1.00 0.00 H new ATOM 0 HE1 TYR A 31 39.867 24.417 8.288 1.00 0.00 H new ATOM 0 HE2 TYR A 31 36.014 26.313 7.888 1.00 0.00 H new ATOM 0 HH TYR A 31 36.281 24.180 8.426 1.00 0.00 H new TER 477 TYR A 31