USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 232 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+ 149:sc= 0.0431 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.77 K(o=0.77,f=-6.1!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -71:sc= 1.29 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc=-0.00887 (180deg=-0.106) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.941 28.595 20.919 1.00 0.00 N ATOM 2 CA ALA A 1 13.687 28.706 22.184 1.00 0.00 C ATOM 3 C ALA A 1 15.184 28.636 21.912 1.00 0.00 C ATOM 4 O ALA A 1 15.609 27.910 21.012 1.00 0.00 O ATOM 5 CB ALA A 1 13.263 27.635 23.196 1.00 0.00 C ATOM 0 H1 ALA A 1 12.027 28.131 21.095 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.778 29.545 20.528 1.00 0.00 H new ATOM 0 H3 ALA A 1 13.491 28.031 20.240 1.00 0.00 H new ATOM 0 HA ALA A 1 13.451 29.673 22.629 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.838 27.754 24.114 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.201 27.743 23.417 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.448 26.646 22.778 1.00 0.00 H new ATOM 13 N PHE A 2 15.995 29.365 22.684 1.00 0.00 N ATOM 14 CA PHE A 2 17.458 29.318 22.571 1.00 0.00 C ATOM 15 C PHE A 2 18.000 27.921 22.904 1.00 0.00 C ATOM 16 O PHE A 2 17.596 27.332 23.914 1.00 0.00 O ATOM 17 CB PHE A 2 18.107 30.362 23.494 1.00 0.00 C ATOM 18 CG PHE A 2 17.572 31.769 23.323 1.00 0.00 C ATOM 19 CD1 PHE A 2 17.427 32.311 22.033 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.173 32.520 24.447 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.836 33.570 21.861 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.585 33.787 24.275 1.00 0.00 C ATOM 23 CZ PHE A 2 16.402 34.305 22.980 1.00 0.00 C ATOM 0 H PHE A 2 15.658 30.004 23.404 1.00 0.00 H new ATOM 0 HA PHE A 2 17.714 29.548 21.537 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.961 30.054 24.529 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.182 30.371 23.313 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.772 31.756 21.173 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.319 32.123 25.441 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.713 33.977 20.868 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.275 34.361 25.136 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.929 35.266 22.845 1.00 0.00 H new ATOM 33 N CYS A 3 18.935 27.409 22.101 1.00 0.00 N ATOM 34 CA CYS A 3 19.660 26.171 22.405 1.00 0.00 C ATOM 35 C CYS A 3 20.351 26.287 23.780 1.00 0.00 C ATOM 36 O CYS A 3 21.173 27.183 23.993 1.00 0.00 O ATOM 37 CB CYS A 3 20.657 25.912 21.276 1.00 0.00 C ATOM 38 SG CYS A 3 21.609 24.390 21.430 1.00 0.00 S ATOM 0 H CYS A 3 19.212 27.841 21.220 1.00 0.00 H new ATOM 0 HA CYS A 3 18.976 25.324 22.467 1.00 0.00 H new ATOM 0 HB2 CYS A 3 20.114 25.888 20.331 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.350 26.752 21.224 1.00 0.00 H new ATOM 43 N ASN A 4 19.990 25.410 24.720 1.00 0.00 N ATOM 44 CA ASN A 4 20.346 25.560 26.131 1.00 0.00 C ATOM 45 C ASN A 4 21.798 25.167 26.461 1.00 0.00 C ATOM 46 O ASN A 4 22.216 24.030 26.215 1.00 0.00 O ATOM 47 CB ASN A 4 19.325 24.781 26.975 1.00 0.00 C ATOM 48 CG ASN A 4 19.469 25.129 28.439 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.979 24.357 29.239 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.078 26.317 28.815 1.00 0.00 N ATOM 0 H ASN A 4 19.441 24.574 24.522 1.00 0.00 H new ATOM 0 HA ASN A 4 20.303 26.621 26.378 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.315 25.013 26.638 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.470 23.710 26.834 1.00 0.00 H new ATOM 0 HD21 ASN A 4 19.197 26.610 29.785 1.00 0.00 H new ATOM 0 HD22 ASN A 4 18.654 26.952 28.139 1.00 0.00 H new ATOM 57 N LEU A 5 22.540 26.090 27.084 1.00 0.00 N ATOM 58 CA LEU A 5 23.952 25.912 27.433 1.00 0.00 C ATOM 59 C LEU A 5 24.153 24.971 28.633 1.00 0.00 C ATOM 60 O LEU A 5 25.035 24.113 28.578 1.00 0.00 O ATOM 61 CB LEU A 5 24.575 27.305 27.648 1.00 0.00 C ATOM 62 CG LEU A 5 26.068 27.321 28.020 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.936 26.710 26.925 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.513 28.768 28.236 1.00 0.00 C ATOM 0 H LEU A 5 22.168 26.997 27.364 1.00 0.00 H new ATOM 0 HA LEU A 5 24.468 25.414 26.612 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.441 27.887 26.736 1.00 0.00 H new ATOM 0 HB3 LEU A 5 24.018 27.814 28.435 1.00 0.00 H new ATOM 0 HG LEU A 5 26.190 26.728 28.927 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.982 26.742 27.230 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.638 25.675 26.760 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.809 27.276 26.002 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.570 28.788 28.500 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.357 29.337 27.320 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.929 29.212 29.042 1.00 0.00 H new ATOM 76 N ARG A 6 23.310 25.049 29.676 1.00 0.00 N ATOM 77 CA ARG A 6 23.379 24.138 30.837 1.00 0.00 C ATOM 78 C ARG A 6 23.155 22.687 30.404 1.00 0.00 C ATOM 79 O ARG A 6 23.987 21.823 30.668 1.00 0.00 O ATOM 80 CB ARG A 6 22.371 24.548 31.929 1.00 0.00 C ATOM 81 CG ARG A 6 22.722 23.896 33.281 1.00 0.00 C ATOM 82 CD ARG A 6 21.512 23.685 34.201 1.00 0.00 C ATOM 83 NE ARG A 6 20.845 24.948 34.556 1.00 0.00 N ATOM 84 CZ ARG A 6 19.864 25.104 35.425 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.359 24.126 36.122 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 19.376 26.290 35.596 1.00 0.00 N ATOM 0 H ARG A 6 22.564 25.741 29.741 1.00 0.00 H new ATOM 0 HA ARG A 6 24.379 24.215 31.263 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.366 25.633 32.035 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.365 24.253 31.629 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.198 22.933 33.096 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.453 24.520 33.795 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.796 23.026 33.709 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.836 23.181 35.111 1.00 0.00 H new ATOM 0 HE ARG A 6 21.175 25.789 34.082 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.722 23.179 36.010 1.00 0.00 H new ATOM 0 HH12 ARG A 6 18.601 24.307 36.780 1.00 0.00 H new ATOM 0 HH21 ARG A 6 19.750 27.077 35.065 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.617 26.438 36.261 1.00 0.00 H new ATOM 100 N ARG A 7 22.083 22.422 29.651 1.00 0.00 N ATOM 101 CA ARG A 7 21.763 21.086 29.120 1.00 0.00 C ATOM 102 C ARG A 7 22.902 20.527 28.257 1.00 0.00 C ATOM 103 O ARG A 7 23.181 19.329 28.328 1.00 0.00 O ATOM 104 CB ARG A 7 20.438 21.186 28.352 1.00 0.00 C ATOM 105 CG ARG A 7 19.837 19.817 27.997 1.00 0.00 C ATOM 106 CD ARG A 7 18.506 19.965 27.249 1.00 0.00 C ATOM 107 NE ARG A 7 17.489 20.662 28.062 1.00 0.00 N ATOM 108 CZ ARG A 7 16.671 21.621 27.668 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.543 21.996 26.431 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.938 22.276 28.513 1.00 0.00 N ATOM 0 H ARG A 7 21.403 23.135 29.388 1.00 0.00 H new ATOM 0 HA ARG A 7 21.651 20.376 29.940 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.720 21.746 28.951 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.599 21.753 27.435 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.541 19.258 27.381 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.681 19.239 28.908 1.00 0.00 H new ATOM 0 HD2 ARG A 7 18.670 20.516 26.323 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.135 18.979 26.971 1.00 0.00 H new ATOM 0 HE ARG A 7 17.410 20.370 29.036 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.092 21.542 25.701 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.893 22.744 26.190 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.985 22.055 29.508 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.314 23.012 28.183 1.00 0.00 H new ATOM 124 N CYS A 8 23.594 21.390 27.510 1.00 0.00 N ATOM 125 CA CYS A 8 24.775 21.022 26.732 1.00 0.00 C ATOM 126 C CYS A 8 25.997 20.693 27.612 1.00 0.00 C ATOM 127 O CYS A 8 26.571 19.615 27.473 1.00 0.00 O ATOM 128 CB CYS A 8 25.067 22.133 25.716 1.00 0.00 C ATOM 129 SG CYS A 8 26.573 21.917 24.727 1.00 0.00 S ATOM 0 H CYS A 8 23.345 22.376 27.429 1.00 0.00 H new ATOM 0 HA CYS A 8 24.563 20.096 26.197 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.217 22.213 25.038 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.138 23.080 26.251 1.00 0.00 H new ATOM 134 N GLU A 9 26.391 21.554 28.555 1.00 0.00 N ATOM 135 CA GLU A 9 27.589 21.310 29.376 1.00 0.00 C ATOM 136 C GLU A 9 27.425 20.133 30.361 1.00 0.00 C ATOM 137 O GLU A 9 28.404 19.438 30.646 1.00 0.00 O ATOM 138 CB GLU A 9 28.064 22.610 30.044 1.00 0.00 C ATOM 139 CG GLU A 9 27.275 23.045 31.288 1.00 0.00 C ATOM 140 CD GLU A 9 27.556 24.499 31.700 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.530 25.122 31.211 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.792 25.046 32.535 1.00 0.00 O1- ATOM 0 H GLU A 9 25.903 22.423 28.771 1.00 0.00 H new ATOM 0 HA GLU A 9 28.384 20.986 28.705 1.00 0.00 H new ATOM 0 HB2 GLU A 9 29.111 22.492 30.323 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.019 23.413 29.308 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.209 22.928 31.094 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.523 22.384 32.118 1.00 0.00 H new ATOM 149 N LEU A 10 26.198 19.849 30.820 1.00 0.00 N ATOM 150 CA LEU A 10 25.857 18.633 31.576 1.00 0.00 C ATOM 151 C LEU A 10 25.882 17.382 30.694 1.00 0.00 C ATOM 152 O LEU A 10 26.340 16.325 31.130 1.00 0.00 O ATOM 153 CB LEU A 10 24.461 18.767 32.212 1.00 0.00 C ATOM 154 CG LEU A 10 24.359 19.898 33.239 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.912 20.062 33.698 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.231 19.649 34.469 1.00 0.00 C ATOM 0 H LEU A 10 25.400 20.468 30.674 1.00 0.00 H new ATOM 0 HA LEU A 10 26.613 18.523 32.353 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.727 18.936 31.424 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.199 17.825 32.694 1.00 0.00 H new ATOM 0 HG LEU A 10 24.713 20.802 32.744 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.851 20.869 34.428 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.283 20.301 32.840 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.567 19.134 34.154 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.123 20.480 35.166 1.00 0.00 H new ATOM 0 HD22 LEU A 10 24.919 18.725 34.955 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.274 19.565 34.164 1.00 0.00 H new ATOM 168 N SER A 11 25.448 17.503 29.439 1.00 0.00 N ATOM 169 CA SER A 11 25.630 16.431 28.445 1.00 0.00 C ATOM 170 C SER A 11 27.120 16.135 28.229 1.00 0.00 C ATOM 171 O SER A 11 27.548 14.989 28.373 1.00 0.00 O ATOM 172 CB SER A 11 24.908 16.742 27.127 1.00 0.00 C ATOM 173 OG SER A 11 25.187 15.739 26.165 1.00 0.00 O ATOM 0 H SER A 11 24.968 18.329 29.082 1.00 0.00 H new ATOM 0 HA SER A 11 25.168 15.528 28.843 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.833 16.802 27.299 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.226 17.715 26.751 1.00 0.00 H new ATOM 0 HG SER A 11 24.720 15.948 25.329 1.00 0.00 H new ATOM 179 N CYS A 12 27.948 17.161 28.010 1.00 0.00 N ATOM 180 CA CYS A 12 29.401 17.011 27.885 1.00 0.00 C ATOM 181 C CYS A 12 30.081 16.503 29.173 1.00 0.00 C ATOM 182 O CYS A 12 31.098 15.809 29.084 1.00 0.00 O ATOM 183 CB CYS A 12 30.006 18.339 27.422 1.00 0.00 C ATOM 184 SG CYS A 12 29.388 18.909 25.822 1.00 0.00 S ATOM 0 H CYS A 12 27.627 18.124 27.914 1.00 0.00 H new ATOM 0 HA CYS A 12 29.588 16.238 27.139 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.800 19.102 28.173 1.00 0.00 H new ATOM 0 HB3 CYS A 12 31.089 18.233 27.365 1.00 0.00 H new ATOM 189 N ARG A 13 29.499 16.740 30.362 1.00 0.00 N ATOM 190 CA ARG A 13 29.961 16.159 31.638 1.00 0.00 C ATOM 191 C ARG A 13 29.927 14.625 31.627 1.00 0.00 C ATOM 192 O ARG A 13 30.808 14.004 32.220 1.00 0.00 O ATOM 193 CB ARG A 13 29.136 16.722 32.813 1.00 0.00 C ATOM 194 CG ARG A 13 29.825 16.505 34.169 1.00 0.00 C ATOM 195 CD ARG A 13 28.955 16.950 35.350 1.00 0.00 C ATOM 196 NE ARG A 13 28.799 18.414 35.446 1.00 0.00 N ATOM 197 CZ ARG A 13 28.040 19.052 36.317 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.254 18.429 37.151 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.060 20.349 36.347 1.00 0.00 N ATOM 0 H ARG A 13 28.686 17.347 30.467 1.00 0.00 H new ATOM 0 HA ARG A 13 31.004 16.448 31.769 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.970 17.788 32.659 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.156 16.246 32.826 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.072 15.449 34.282 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.765 17.056 34.187 1.00 0.00 H new ATOM 0 HD2 ARG A 13 27.970 16.493 35.258 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.394 16.578 36.275 1.00 0.00 H new ATOM 0 HE ARG A 13 29.324 18.983 34.781 1.00 0.00 H new ATOM 0 HH11 ARG A 13 27.210 17.410 37.146 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.684 18.961 37.808 1.00 0.00 H new ATOM 0 HH21 ARG A 13 28.658 20.865 35.702 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.478 20.853 37.016 1.00 0.00 H new ATOM 213 N SER A 14 29.002 14.003 30.886 1.00 0.00 N ATOM 214 CA SER A 14 29.001 12.540 30.684 1.00 0.00 C ATOM 215 C SER A 14 30.255 12.052 29.935 1.00 0.00 C ATOM 216 O SER A 14 30.738 10.951 30.190 1.00 0.00 O ATOM 217 CB SER A 14 27.729 12.068 29.964 1.00 0.00 C ATOM 218 OG SER A 14 27.757 12.367 28.582 1.00 0.00 O ATOM 0 H SER A 14 28.240 14.488 30.413 1.00 0.00 H new ATOM 0 HA SER A 14 29.017 12.095 31.679 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.614 10.993 30.099 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.859 12.541 30.419 1.00 0.00 H new ATOM 0 HG SER A 14 27.664 13.334 28.455 1.00 0.00 H new ATOM 224 N LEU A 15 30.828 12.885 29.058 1.00 0.00 N ATOM 225 CA LEU A 15 32.092 12.634 28.352 1.00 0.00 C ATOM 226 C LEU A 15 33.321 13.080 29.174 1.00 0.00 C ATOM 227 O LEU A 15 34.432 12.598 28.946 1.00 0.00 O ATOM 228 CB LEU A 15 32.078 13.359 26.988 1.00 0.00 C ATOM 229 CG LEU A 15 30.739 13.369 26.224 1.00 0.00 C ATOM 230 CD1 LEU A 15 30.927 14.090 24.895 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.187 11.973 25.922 1.00 0.00 C ATOM 0 H LEU A 15 30.411 13.783 28.811 1.00 0.00 H new ATOM 0 HA LEU A 15 32.177 11.558 28.202 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.386 14.392 27.148 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.831 12.897 26.349 1.00 0.00 H new ATOM 0 HG LEU A 15 30.024 13.873 26.874 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.983 14.100 24.350 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.251 15.114 25.079 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.682 13.572 24.304 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.244 12.063 25.383 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.903 11.423 25.311 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.021 11.437 26.857 1.00 0.00 H new ATOM 243 N GLY A 16 33.119 14.011 30.112 1.00 0.00 N ATOM 244 CA GLY A 16 34.104 14.553 31.055 1.00 0.00 C ATOM 245 C GLY A 16 34.464 16.030 30.843 1.00 0.00 C ATOM 246 O GLY A 16 35.227 16.577 31.644 1.00 0.00 O ATOM 0 H GLY A 16 32.200 14.435 30.242 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.720 14.430 32.068 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.015 13.959 30.986 1.00 0.00 H new ATOM 250 N LEU A 17 33.917 16.682 29.807 1.00 0.00 N ATOM 251 CA LEU A 17 34.323 18.016 29.336 1.00 0.00 C ATOM 252 C LEU A 17 33.188 19.063 29.382 1.00 0.00 C ATOM 253 O LEU A 17 32.047 18.760 29.734 1.00 0.00 O ATOM 254 CB LEU A 17 35.042 17.924 27.964 1.00 0.00 C ATOM 255 CG LEU A 17 34.519 16.952 26.884 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.976 17.433 25.500 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.088 15.536 27.022 1.00 0.00 C ATOM 0 H LEU A 17 33.156 16.284 29.256 1.00 0.00 H new ATOM 0 HA LEU A 17 35.053 18.400 30.049 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.041 18.924 27.529 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.082 17.663 28.159 1.00 0.00 H new ATOM 0 HG LEU A 17 33.436 16.932 27.005 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.607 16.748 24.737 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.580 18.431 25.313 1.00 0.00 H new ATOM 0 HD13 LEU A 17 36.065 17.462 25.466 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.682 14.902 26.234 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.174 15.570 26.936 1.00 0.00 H new ATOM 0 HD23 LEU A 17 34.814 15.127 27.994 1.00 0.00 H new ATOM 269 N LEU A 18 33.519 20.319 29.082 1.00 0.00 N ATOM 270 CA LEU A 18 32.586 21.441 28.911 1.00 0.00 C ATOM 271 C LEU A 18 32.038 21.459 27.471 1.00 0.00 C ATOM 272 O LEU A 18 32.507 20.711 26.610 1.00 0.00 O ATOM 273 CB LEU A 18 33.317 22.760 29.254 1.00 0.00 C ATOM 274 CG LEU A 18 33.490 23.103 30.749 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.152 23.438 31.402 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.157 22.010 31.587 1.00 0.00 C ATOM 0 H LEU A 18 34.490 20.599 28.944 1.00 0.00 H new ATOM 0 HA LEU A 18 31.737 21.327 29.585 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.307 22.726 28.799 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.776 23.579 28.780 1.00 0.00 H new ATOM 0 HG LEU A 18 34.156 23.966 30.741 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.310 23.675 32.454 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.707 24.297 30.900 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.482 22.582 31.319 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.235 22.342 32.622 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.558 21.100 31.542 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.154 21.808 31.195 1.00 0.00 H new ATOM 288 N GLY A 19 31.053 22.316 27.190 1.00 0.00 N ATOM 289 CA GLY A 19 30.490 22.464 25.845 1.00 0.00 C ATOM 290 C GLY A 19 29.538 23.645 25.682 1.00 0.00 C ATOM 291 O GLY A 19 29.023 24.183 26.663 1.00 0.00 O ATOM 0 H GLY A 19 30.624 22.925 27.886 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.308 22.572 25.133 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.960 21.548 25.584 1.00 0.00 H new ATOM 295 N LYS A 20 29.311 24.018 24.420 1.00 0.00 N ATOM 296 CA LYS A 20 28.458 25.128 23.962 1.00 0.00 C ATOM 297 C LYS A 20 27.625 24.707 22.751 1.00 0.00 C ATOM 298 O LYS A 20 27.889 23.662 22.162 1.00 0.00 O ATOM 299 CB LYS A 20 29.308 26.399 23.732 1.00 0.00 C ATOM 300 CG LYS A 20 30.628 26.248 22.946 1.00 0.00 C ATOM 301 CD LYS A 20 30.459 25.747 21.502 1.00 0.00 C ATOM 302 CE LYS A 20 31.778 25.674 20.723 1.00 0.00 C ATOM 303 NZ LYS A 20 32.422 26.999 20.577 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.743 23.525 23.639 1.00 0.00 H new ATOM 0 HA LYS A 20 27.738 25.383 24.739 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.688 27.127 23.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.545 26.825 24.707 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.136 27.212 22.925 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.278 25.557 23.483 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.001 24.758 21.520 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.771 26.407 20.975 1.00 0.00 H new ATOM 0 HE2 LYS A 20 32.461 24.995 21.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.590 25.254 19.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 33.224 26.925 19.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 31.731 27.682 20.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 32.764 27.323 21.504 1.00 0.00 H new ATOM 317 N CYS A 21 26.603 25.466 22.369 1.00 0.00 N ATOM 318 CA CYS A 21 25.798 25.121 21.196 1.00 0.00 C ATOM 319 C CYS A 21 26.407 25.650 19.887 1.00 0.00 C ATOM 320 O CYS A 21 26.991 26.733 19.859 1.00 0.00 O ATOM 321 CB CYS A 21 24.361 25.601 21.398 1.00 0.00 C ATOM 322 SG CYS A 21 23.207 24.808 20.256 1.00 0.00 S ATOM 0 H CYS A 21 26.312 26.318 22.848 1.00 0.00 H new ATOM 0 HA CYS A 21 25.791 24.036 21.096 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.053 25.396 22.423 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.319 26.682 21.262 1.00 0.00 H new ATOM 327 N ILE A 22 26.245 24.902 18.794 1.00 0.00 N ATOM 328 CA ILE A 22 26.528 25.335 17.420 1.00 0.00 C ATOM 329 C ILE A 22 25.250 25.163 16.596 1.00 0.00 C ATOM 330 O ILE A 22 24.732 24.051 16.459 1.00 0.00 O ATOM 331 CB ILE A 22 27.738 24.569 16.834 1.00 0.00 C ATOM 332 CG1 ILE A 22 29.058 24.856 17.589 1.00 0.00 C ATOM 333 CG2 ILE A 22 27.911 24.848 15.331 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.604 26.288 17.476 1.00 0.00 C ATOM 0 H ILE A 22 25.901 23.943 18.841 1.00 0.00 H new ATOM 0 HA ILE A 22 26.815 26.386 17.398 1.00 0.00 H new ATOM 0 HB ILE A 22 27.513 23.511 16.969 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.906 24.629 18.644 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.820 24.168 17.222 1.00 0.00 H new ATOM 0 HG21 ILE A 22 28.770 24.293 14.954 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.014 24.534 14.797 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.071 25.915 15.175 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.530 26.370 18.045 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.799 26.522 16.429 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.871 26.989 17.874 1.00 0.00 H new ATOM 346 N GLY A 23 24.713 26.264 16.065 1.00 0.00 N ATOM 347 CA GLY A 23 23.414 26.285 15.390 1.00 0.00 C ATOM 348 C GLY A 23 22.258 25.975 16.345 1.00 0.00 C ATOM 349 O GLY A 23 21.670 26.884 16.929 1.00 0.00 O ATOM 0 H GLY A 23 25.172 27.174 16.092 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.257 27.265 14.939 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.417 25.557 14.578 1.00 0.00 H new ATOM 353 N GLU A 24 21.944 24.693 16.526 1.00 0.00 N ATOM 354 CA GLU A 24 20.906 24.196 17.448 1.00 0.00 C ATOM 355 C GLU A 24 21.246 22.828 18.085 1.00 0.00 C ATOM 356 O GLU A 24 20.370 22.177 18.666 1.00 0.00 O ATOM 357 CB GLU A 24 19.516 24.232 16.778 1.00 0.00 C ATOM 358 CG GLU A 24 19.333 23.265 15.594 1.00 0.00 C ATOM 359 CD GLU A 24 17.957 23.389 14.914 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.768 22.811 13.818 1.00 0.00 O ATOM 361 OE2 GLU A 24 17.026 24.050 15.439 1.00 0.00 O1- ATOM 0 H GLU A 24 22.416 23.942 16.022 1.00 0.00 H new ATOM 0 HA GLU A 24 20.876 24.881 18.295 1.00 0.00 H new ATOM 0 HB2 GLU A 24 18.761 24.005 17.531 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.324 25.247 16.430 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.113 23.453 14.856 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.466 22.242 15.945 1.00 0.00 H new ATOM 368 N GLU A 25 22.518 22.406 18.013 1.00 0.00 N ATOM 369 CA GLU A 25 23.053 21.163 18.592 1.00 0.00 C ATOM 370 C GLU A 25 24.316 21.422 19.439 1.00 0.00 C ATOM 371 O GLU A 25 25.140 22.280 19.118 1.00 0.00 O ATOM 372 CB GLU A 25 23.386 20.155 17.472 1.00 0.00 C ATOM 373 CG GLU A 25 22.184 19.548 16.730 1.00 0.00 C ATOM 374 CD GLU A 25 21.612 18.331 17.468 1.00 0.00 C ATOM 375 OE1 GLU A 25 21.941 17.167 17.106 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.894 18.511 18.480 1.00 0.00 O1- ATOM 0 H GLU A 25 23.234 22.946 17.528 1.00 0.00 H new ATOM 0 HA GLU A 25 22.284 20.751 19.245 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.025 20.652 16.742 1.00 0.00 H new ATOM 0 HB3 GLU A 25 23.969 19.342 17.904 1.00 0.00 H new ATOM 0 HG2 GLU A 25 21.406 20.304 16.619 1.00 0.00 H new ATOM 0 HG3 GLU A 25 22.488 19.254 15.726 1.00 0.00 H new ATOM 383 N CYS A 26 24.504 20.649 20.511 1.00 0.00 N ATOM 384 CA CYS A 26 25.614 20.794 21.458 1.00 0.00 C ATOM 385 C CYS A 26 26.973 20.317 20.898 1.00 0.00 C ATOM 386 O CYS A 26 27.052 19.288 20.222 1.00 0.00 O ATOM 387 CB CYS A 26 25.226 20.048 22.738 1.00 0.00 C ATOM 388 SG CYS A 26 26.477 20.003 24.042 1.00 0.00 S ATOM 0 H CYS A 26 23.873 19.885 20.751 1.00 0.00 H new ATOM 0 HA CYS A 26 25.769 21.853 21.662 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.324 20.508 23.143 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.969 19.022 22.473 1.00 0.00 H new ATOM 393 N GLU A 27 28.050 21.035 21.221 1.00 0.00 N ATOM 394 CA GLU A 27 29.443 20.824 20.803 1.00 0.00 C ATOM 395 C GLU A 27 30.362 20.917 22.039 1.00 0.00 C ATOM 396 O GLU A 27 30.517 21.985 22.640 1.00 0.00 O ATOM 397 CB GLU A 27 29.779 21.882 19.729 1.00 0.00 C ATOM 398 CG GLU A 27 31.252 22.015 19.287 1.00 0.00 C ATOM 399 CD GLU A 27 31.727 20.964 18.268 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.906 20.458 17.465 1.00 0.00 O ATOM 401 OE2 GLU A 27 32.941 20.651 18.235 1.00 0.00 O1- ATOM 0 H GLU A 27 27.967 21.847 21.832 1.00 0.00 H new ATOM 0 HA GLU A 27 29.593 19.835 20.369 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.182 21.662 18.844 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.452 22.853 20.101 1.00 0.00 H new ATOM 0 HG2 GLU A 27 31.398 23.006 18.858 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.887 21.954 20.171 1.00 0.00 H new ATOM 408 N CYS A 28 30.974 19.797 22.434 1.00 0.00 N ATOM 409 CA CYS A 28 31.883 19.730 23.584 1.00 0.00 C ATOM 410 C CYS A 28 33.296 20.207 23.207 1.00 0.00 C ATOM 411 O CYS A 28 33.750 19.986 22.082 1.00 0.00 O ATOM 412 CB CYS A 28 31.868 18.310 24.161 1.00 0.00 C ATOM 413 SG CYS A 28 30.212 17.637 24.464 1.00 0.00 S ATOM 0 H CYS A 28 30.852 18.902 21.960 1.00 0.00 H new ATOM 0 HA CYS A 28 31.538 20.411 24.362 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.395 17.647 23.475 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.424 18.307 25.098 1.00 0.00 H new ATOM 418 N VAL A 29 34.011 20.841 24.141 1.00 0.00 N ATOM 419 CA VAL A 29 35.316 21.494 23.902 1.00 0.00 C ATOM 420 C VAL A 29 36.375 21.056 24.929 1.00 0.00 C ATOM 421 O VAL A 29 36.038 20.855 26.096 1.00 0.00 O ATOM 422 CB VAL A 29 35.177 23.032 23.868 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.270 23.496 22.722 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.670 23.644 25.182 1.00 0.00 C ATOM 0 H VAL A 29 33.698 20.920 25.108 1.00 0.00 H new ATOM 0 HA VAL A 29 35.662 21.167 22.921 1.00 0.00 H new ATOM 0 HB VAL A 29 36.193 23.392 23.709 1.00 0.00 H new ATOM 0 HG11 VAL A 29 34.198 24.584 22.733 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.690 23.169 21.771 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.277 23.065 22.847 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.600 24.727 25.076 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.686 23.238 25.417 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.364 23.402 25.987 1.00 0.00 H new ATOM 434 N PRO A 30 37.662 20.914 24.550 1.00 0.00 N ATOM 435 CA PRO A 30 38.712 20.386 25.437 1.00 0.00 C ATOM 436 C PRO A 30 39.195 21.370 26.519 1.00 0.00 C ATOM 437 O PRO A 30 39.884 20.958 27.463 1.00 0.00 O ATOM 438 CB PRO A 30 39.854 20.012 24.488 1.00 0.00 C ATOM 439 CG PRO A 30 39.725 21.033 23.359 1.00 0.00 C ATOM 440 CD PRO A 30 38.208 21.170 23.221 1.00 0.00 C ATOM 0 HA PRO A 30 38.326 19.547 26.016 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.824 20.078 24.981 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.753 18.991 24.120 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.198 21.982 23.612 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.188 20.681 22.437 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.936 22.166 22.872 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.816 20.459 22.494 1.00 0.00 H new ATOM 448 N TYR A 31 38.850 22.655 26.379 1.00 0.00 N ATOM 449 CA TYR A 31 39.263 23.772 27.237 1.00 0.00 C ATOM 450 C TYR A 31 38.791 23.603 28.683 1.00 0.00 C ATOM 451 O TYR A 31 37.569 23.469 28.924 1.00 0.00 O ATOM 452 CB TYR A 31 38.802 25.096 26.595 1.00 0.00 C ATOM 453 CG TYR A 31 39.140 25.221 25.114 1.00 0.00 C ATOM 454 CD1 TYR A 31 38.113 25.378 24.161 1.00 0.00 C ATOM 455 CD2 TYR A 31 40.482 25.115 24.691 1.00 0.00 C ATOM 456 CE1 TYR A 31 38.420 25.382 22.782 1.00 0.00 C ATOM 457 CE2 TYR A 31 40.793 25.104 23.317 1.00 0.00 C ATOM 458 CZ TYR A 31 39.759 25.221 22.362 1.00 0.00 C ATOM 459 OH TYR A 31 40.053 25.166 21.037 1.00 0.00 O ATOM 460 OXT TYR A 31 39.667 23.537 29.576 1.00 0.00 O1- ATOM 0 H TYR A 31 38.240 22.961 25.621 1.00 0.00 H new ATOM 0 HA TYR A 31 40.351 23.788 27.306 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.723 25.191 26.720 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.260 25.927 27.132 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.090 25.495 24.486 1.00 0.00 H new ATOM 0 HD2 TYR A 31 41.273 25.042 25.423 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.634 25.508 22.052 1.00 0.00 H new ATOM 0 HE2 TYR A 31 41.819 25.006 22.995 1.00 0.00 H new ATOM 0 HH TYR A 31 41.020 25.054 20.921 1.00 0.00 H new TER 470 TYR A 31