USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.279 K(o=0.28,f=-6.5!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.00437 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0102) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.331 11.995 30.188 1.00 0.00 N ATOM 2 CA GLY A 1 11.032 13.281 30.021 1.00 0.00 C ATOM 3 C GLY A 1 10.457 14.083 28.870 1.00 0.00 C ATOM 4 O GLY A 1 9.240 14.239 28.783 1.00 0.00 O ATOM 0 H1 GLY A 1 10.750 11.472 30.984 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.324 12.171 30.381 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.424 11.433 29.318 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.957 13.859 30.942 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.092 13.098 29.845 1.00 0.00 H new ATOM 10 N SER A 2 11.319 14.612 27.994 1.00 0.00 N ATOM 11 CA SER A 2 10.978 15.357 26.766 1.00 0.00 C ATOM 12 C SER A 2 9.977 16.508 26.981 1.00 0.00 C ATOM 13 O SER A 2 9.098 16.764 26.153 1.00 0.00 O ATOM 14 CB SER A 2 10.593 14.397 25.628 1.00 0.00 C ATOM 15 OG SER A 2 11.738 13.685 25.172 1.00 0.00 O ATOM 0 H SER A 2 12.327 14.530 28.125 1.00 0.00 H new ATOM 0 HA SER A 2 11.885 15.874 26.452 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.835 13.695 25.976 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.153 14.958 24.803 1.00 0.00 H new ATOM 0 HG SER A 2 11.478 13.076 24.449 1.00 0.00 H new ATOM 21 N ALA A 3 10.094 17.209 28.114 1.00 0.00 N ATOM 22 CA ALA A 3 9.227 18.326 28.494 1.00 0.00 C ATOM 23 C ALA A 3 9.832 19.703 28.181 1.00 0.00 C ATOM 24 O ALA A 3 11.051 19.891 28.199 1.00 0.00 O ATOM 25 CB ALA A 3 8.850 18.184 29.972 1.00 0.00 C ATOM 0 H ALA A 3 10.813 17.009 28.809 1.00 0.00 H new ATOM 0 HA ALA A 3 8.326 18.276 27.883 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.204 19.012 30.264 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.323 17.242 30.124 1.00 0.00 H new ATOM 0 HB3 ALA A 3 9.754 18.197 30.581 1.00 0.00 H new ATOM 31 N PHE A 4 8.945 20.679 27.969 1.00 0.00 N ATOM 32 CA PHE A 4 9.185 22.116 27.765 1.00 0.00 C ATOM 33 C PHE A 4 9.962 22.516 26.501 1.00 0.00 C ATOM 34 O PHE A 4 9.541 23.465 25.836 1.00 0.00 O ATOM 35 CB PHE A 4 9.754 22.763 29.041 1.00 0.00 C ATOM 36 CG PHE A 4 8.997 22.417 30.315 1.00 0.00 C ATOM 37 CD1 PHE A 4 7.696 22.921 30.529 1.00 0.00 C ATOM 38 CD2 PHE A 4 9.578 21.571 31.279 1.00 0.00 C ATOM 39 CE1 PHE A 4 6.986 22.578 31.693 1.00 0.00 C ATOM 40 CE2 PHE A 4 8.865 21.226 32.444 1.00 0.00 C ATOM 41 CZ PHE A 4 7.569 21.728 32.651 1.00 0.00 C ATOM 0 H PHE A 4 7.948 20.467 27.932 1.00 0.00 H new ATOM 0 HA PHE A 4 8.196 22.528 27.564 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.794 22.456 29.156 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.753 23.846 28.916 1.00 0.00 H new ATOM 0 HD1 PHE A 4 7.244 23.573 29.796 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.575 21.185 31.125 1.00 0.00 H new ATOM 0 HE1 PHE A 4 5.991 22.968 31.852 1.00 0.00 H new ATOM 0 HE2 PHE A 4 9.315 20.575 33.179 1.00 0.00 H new ATOM 0 HZ PHE A 4 7.022 21.462 33.543 1.00 0.00 H new ATOM 51 N CYS A 5 11.043 21.828 26.129 1.00 0.00 N ATOM 52 CA CYS A 5 11.808 22.134 24.911 1.00 0.00 C ATOM 53 C CYS A 5 11.170 21.496 23.670 1.00 0.00 C ATOM 54 O CYS A 5 10.945 20.282 23.662 1.00 0.00 O ATOM 55 CB CYS A 5 13.254 21.645 25.055 1.00 0.00 C ATOM 56 SG CYS A 5 14.402 22.287 23.800 1.00 0.00 S ATOM 0 H CYS A 5 11.416 21.042 26.661 1.00 0.00 H new ATOM 0 HA CYS A 5 11.800 23.216 24.781 1.00 0.00 H new ATOM 0 HB2 CYS A 5 13.622 21.926 26.042 1.00 0.00 H new ATOM 0 HB3 CYS A 5 13.261 20.556 25.011 1.00 0.00 H new ATOM 61 N ASN A 6 10.954 22.271 22.604 1.00 0.00 N ATOM 62 CA ASN A 6 10.674 21.717 21.275 1.00 0.00 C ATOM 63 C ASN A 6 11.974 21.707 20.456 1.00 0.00 C ATOM 64 O ASN A 6 12.619 22.757 20.333 1.00 0.00 O ATOM 65 CB ASN A 6 9.536 22.514 20.597 1.00 0.00 C ATOM 66 CG ASN A 6 8.984 21.847 19.344 1.00 0.00 C ATOM 67 OD1 ASN A 6 9.599 20.979 18.736 1.00 0.00 O ATOM 68 ND2 ASN A 6 7.830 22.270 18.896 1.00 0.00 N ATOM 0 H ASN A 6 10.968 23.290 22.635 1.00 0.00 H new ATOM 0 HA ASN A 6 10.325 20.687 21.351 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.725 22.652 21.312 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.904 23.507 20.337 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.441 21.877 18.039 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.320 22.993 19.404 1.00 0.00 H new ATOM 75 N LEU A 7 12.342 20.582 19.825 1.00 0.00 N ATOM 76 CA LEU A 7 13.480 20.575 18.898 1.00 0.00 C ATOM 77 C LEU A 7 13.289 21.622 17.799 1.00 0.00 C ATOM 78 O LEU A 7 14.251 22.304 17.473 1.00 0.00 O ATOM 79 CB LEU A 7 13.755 19.172 18.322 1.00 0.00 C ATOM 80 CG LEU A 7 14.893 19.171 17.266 1.00 0.00 C ATOM 81 CD1 LEU A 7 15.620 17.829 17.337 1.00 0.00 C ATOM 82 CD2 LEU A 7 14.362 19.272 15.831 1.00 0.00 C ATOM 0 H LEU A 7 11.877 19.681 19.937 1.00 0.00 H new ATOM 0 HA LEU A 7 14.370 20.848 19.466 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.018 18.495 19.135 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.843 18.785 17.868 1.00 0.00 H new ATOM 0 HG LEU A 7 15.530 20.028 17.487 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.424 17.811 16.601 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.039 17.694 18.334 1.00 0.00 H new ATOM 0 HD13 LEU A 7 14.917 17.023 17.127 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.199 19.267 15.132 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.711 18.423 15.623 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.798 20.198 15.716 1.00 0.00 H new ATOM 94 N ARG A 8 12.060 21.837 17.313 1.00 0.00 N ATOM 95 CA ARG A 8 11.733 22.856 16.298 1.00 0.00 C ATOM 96 C ARG A 8 12.142 24.272 16.712 1.00 0.00 C ATOM 97 O ARG A 8 12.531 25.086 15.880 1.00 0.00 O ATOM 98 CB ARG A 8 10.220 22.803 16.024 1.00 0.00 C ATOM 99 CG ARG A 8 9.876 22.825 14.538 1.00 0.00 C ATOM 100 CD ARG A 8 10.213 24.142 13.838 1.00 0.00 C ATOM 101 NE ARG A 8 11.494 24.049 13.114 1.00 0.00 N ATOM 102 CZ ARG A 8 11.896 24.804 12.114 1.00 0.00 C ATOM 103 NH1 ARG A 8 11.226 25.842 11.708 1.00 0.00 N ATOM 104 NH2 ARG A 8 12.990 24.501 11.486 1.00 0.00 N ATOM 0 H ARG A 8 11.248 21.300 17.617 1.00 0.00 H new ATOM 0 HA ARG A 8 12.303 22.626 15.398 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.808 21.899 16.472 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.739 23.649 16.514 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.409 22.015 14.041 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.811 22.625 14.420 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.416 24.400 13.141 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.266 24.945 14.574 1.00 0.00 H new ATOM 0 HE ARG A 8 12.138 23.321 13.422 1.00 0.00 H new ATOM 0 HH11 ARG A 8 10.353 26.098 12.169 1.00 0.00 H new ATOM 0 HH12 ARG A 8 11.574 26.400 10.928 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.531 23.683 11.769 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.310 25.080 10.710 1.00 0.00 H new ATOM 118 N ARG A 9 12.085 24.569 18.013 1.00 0.00 N ATOM 119 CA ARG A 9 12.451 25.874 18.574 1.00 0.00 C ATOM 120 C ARG A 9 13.938 25.966 18.908 1.00 0.00 C ATOM 121 O ARG A 9 14.538 27.016 18.690 1.00 0.00 O ATOM 122 CB ARG A 9 11.505 26.170 19.741 1.00 0.00 C ATOM 123 CG ARG A 9 11.680 27.601 20.262 1.00 0.00 C ATOM 124 CD ARG A 9 10.405 28.151 20.908 1.00 0.00 C ATOM 125 NE ARG A 9 9.879 27.314 22.005 1.00 0.00 N ATOM 126 CZ ARG A 9 8.868 26.460 21.961 1.00 0.00 C ATOM 127 NH1 ARG A 9 8.154 26.253 20.889 1.00 0.00 N ATOM 128 NH2 ARG A 9 8.553 25.786 23.024 1.00 0.00 N ATOM 0 H ARG A 9 11.778 23.899 18.718 1.00 0.00 H new ATOM 0 HA ARG A 9 12.319 26.662 17.833 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.474 26.023 19.420 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.691 25.463 20.549 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.491 27.622 20.990 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.975 28.251 19.438 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.607 29.151 21.292 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.636 28.253 20.142 1.00 0.00 H new ATOM 0 HE ARG A 9 10.351 27.405 22.905 1.00 0.00 H new ATOM 0 HH11 ARG A 9 8.365 26.761 20.030 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.385 25.583 20.910 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.083 25.916 23.886 1.00 0.00 H new ATOM 0 HH22 ARG A 9 7.775 25.126 22.998 1.00 0.00 H new ATOM 142 N CYS A 10 14.570 24.864 19.315 1.00 0.00 N ATOM 143 CA CYS A 10 16.033 24.771 19.338 1.00 0.00 C ATOM 144 C CYS A 10 16.638 24.876 17.928 1.00 0.00 C ATOM 145 O CYS A 10 17.666 25.534 17.783 1.00 0.00 O ATOM 146 CB CYS A 10 16.456 23.475 20.023 1.00 0.00 C ATOM 147 SG CYS A 10 18.234 23.058 19.966 1.00 0.00 S ATOM 0 H CYS A 10 14.092 24.021 19.634 1.00 0.00 H new ATOM 0 HA CYS A 10 16.418 25.617 19.908 1.00 0.00 H new ATOM 0 HB2 CYS A 10 16.153 23.528 21.069 1.00 0.00 H new ATOM 0 HB3 CYS A 10 15.899 22.654 19.571 1.00 0.00 H new ATOM 152 N GLU A 11 15.994 24.335 16.876 1.00 0.00 N ATOM 153 CA GLU A 11 16.470 24.480 15.496 1.00 0.00 C ATOM 154 C GLU A 11 16.725 25.965 15.192 1.00 0.00 C ATOM 155 O GLU A 11 17.805 26.355 14.761 1.00 0.00 O ATOM 156 CB GLU A 11 15.502 23.933 14.433 1.00 0.00 C ATOM 157 CG GLU A 11 15.441 22.426 14.201 1.00 0.00 C ATOM 158 CD GLU A 11 14.555 22.169 12.975 1.00 0.00 C ATOM 159 OE1 GLU A 11 15.034 22.373 11.833 1.00 0.00 O ATOM 160 OE2 GLU A 11 13.332 21.947 13.124 1.00 0.00 O ATOM 0 H GLU A 11 15.136 23.790 16.962 1.00 0.00 H new ATOM 0 HA GLU A 11 17.383 23.887 15.436 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.499 24.267 14.697 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.755 24.403 13.483 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.441 22.025 14.039 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.034 21.922 15.077 1.00 0.00 H new ATOM 167 N LEU A 12 15.744 26.809 15.497 1.00 0.00 N ATOM 168 CA LEU A 12 15.742 28.245 15.223 1.00 0.00 C ATOM 169 C LEU A 12 16.538 29.103 16.224 1.00 0.00 C ATOM 170 O LEU A 12 16.821 30.267 15.943 1.00 0.00 O ATOM 171 CB LEU A 12 14.272 28.656 15.156 1.00 0.00 C ATOM 172 CG LEU A 12 13.545 28.104 13.916 1.00 0.00 C ATOM 173 CD1 LEU A 12 12.061 28.462 14.029 1.00 0.00 C ATOM 174 CD2 LEU A 12 14.064 28.686 12.597 1.00 0.00 C ATOM 0 H LEU A 12 14.891 26.499 15.962 1.00 0.00 H new ATOM 0 HA LEU A 12 16.266 28.429 14.285 1.00 0.00 H new ATOM 0 HB2 LEU A 12 13.762 28.307 16.054 1.00 0.00 H new ATOM 0 HB3 LEU A 12 14.205 29.744 15.154 1.00 0.00 H new ATOM 0 HG LEU A 12 13.720 27.028 13.896 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.527 28.079 13.159 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.647 28.016 14.934 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.951 29.545 14.075 1.00 0.00 H new ATOM 0 HD21 LEU A 12 13.508 28.254 11.765 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.931 29.768 12.599 1.00 0.00 H new ATOM 0 HD23 LEU A 12 15.123 28.451 12.487 1.00 0.00 H new ATOM 186 N SER A 13 16.977 28.541 17.354 1.00 0.00 N ATOM 187 CA SER A 13 18.082 29.125 18.132 1.00 0.00 C ATOM 188 C SER A 13 19.439 28.922 17.440 1.00 0.00 C ATOM 189 O SER A 13 20.368 29.701 17.650 1.00 0.00 O ATOM 190 CB SER A 13 18.129 28.517 19.539 1.00 0.00 C ATOM 191 OG SER A 13 17.464 29.366 20.456 1.00 0.00 O ATOM 0 H SER A 13 16.588 27.686 17.752 1.00 0.00 H new ATOM 0 HA SER A 13 17.893 30.196 18.203 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.659 27.533 19.535 1.00 0.00 H new ATOM 0 HB3 SER A 13 19.164 28.374 19.848 1.00 0.00 H new ATOM 0 HG SER A 13 17.497 28.970 21.352 1.00 0.00 H new ATOM 197 N CYS A 14 19.555 27.894 16.598 1.00 0.00 N ATOM 198 CA CYS A 14 20.818 27.376 16.080 1.00 0.00 C ATOM 199 C CYS A 14 21.052 27.597 14.578 1.00 0.00 C ATOM 200 O CYS A 14 22.179 27.515 14.094 1.00 0.00 O ATOM 201 CB CYS A 14 20.787 25.884 16.345 1.00 0.00 C ATOM 202 SG CYS A 14 20.982 25.378 18.072 1.00 0.00 S ATOM 0 H CYS A 14 18.744 27.384 16.248 1.00 0.00 H new ATOM 0 HA CYS A 14 21.628 27.912 16.575 1.00 0.00 H new ATOM 0 HB2 CYS A 14 19.840 25.490 15.977 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.577 25.415 15.759 1.00 0.00 H new ATOM 207 N ARG A 15 20.004 27.858 13.804 1.00 0.00 N ATOM 208 CA ARG A 15 20.082 27.972 12.339 1.00 0.00 C ATOM 209 C ARG A 15 20.544 29.337 11.851 1.00 0.00 C ATOM 210 O ARG A 15 21.232 29.419 10.832 1.00 0.00 O ATOM 211 CB ARG A 15 18.691 27.703 11.828 1.00 0.00 C ATOM 212 CG ARG A 15 18.465 26.193 11.702 1.00 0.00 C ATOM 213 CD ARG A 15 17.017 25.909 11.279 1.00 0.00 C ATOM 214 NE ARG A 15 16.810 24.487 10.966 1.00 0.00 N ATOM 215 CZ ARG A 15 17.306 23.799 9.956 1.00 0.00 C ATOM 216 NH1 ARG A 15 18.037 24.334 9.025 1.00 0.00 N ATOM 217 NH2 ARG A 15 17.069 22.527 9.896 1.00 0.00 N ATOM 0 H ARG A 15 19.064 27.999 14.173 1.00 0.00 H new ATOM 0 HA ARG A 15 20.824 27.265 11.969 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.955 28.134 12.507 1.00 0.00 H new ATOM 0 HB3 ARG A 15 18.551 28.183 10.859 1.00 0.00 H new ATOM 0 HG2 ARG A 15 19.155 25.774 10.969 1.00 0.00 H new ATOM 0 HG3 ARG A 15 18.676 25.705 12.654 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.339 26.208 12.079 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.768 26.514 10.407 1.00 0.00 H new ATOM 0 HE ARG A 15 16.210 23.970 11.608 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.251 25.331 9.054 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.397 23.757 8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.509 22.078 10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.442 21.975 9.124 1.00 0.00 H new ATOM 231 N SER A 16 20.285 30.365 12.657 1.00 0.00 N ATOM 232 CA SER A 16 20.854 31.723 12.636 1.00 0.00 C ATOM 233 C SER A 16 22.389 31.765 12.559 1.00 0.00 C ATOM 234 O SER A 16 22.991 32.828 12.427 1.00 0.00 O ATOM 235 CB SER A 16 20.442 32.390 13.954 1.00 0.00 C ATOM 236 OG SER A 16 19.033 32.387 14.093 1.00 0.00 O ATOM 0 H SER A 16 19.609 30.265 13.414 1.00 0.00 H new ATOM 0 HA SER A 16 20.481 32.222 11.742 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.897 31.863 14.793 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.814 33.414 13.982 1.00 0.00 H new ATOM 0 HG SER A 16 18.787 32.815 14.940 1.00 0.00 H new ATOM 242 N LEU A 17 23.023 30.599 12.694 1.00 0.00 N ATOM 243 CA LEU A 17 24.448 30.359 12.861 1.00 0.00 C ATOM 244 C LEU A 17 25.061 29.621 11.653 1.00 0.00 C ATOM 245 O LEU A 17 26.284 29.509 11.568 1.00 0.00 O ATOM 246 CB LEU A 17 24.614 29.548 14.165 1.00 0.00 C ATOM 247 CG LEU A 17 23.664 29.901 15.340 1.00 0.00 C ATOM 248 CD1 LEU A 17 23.997 29.003 16.533 1.00 0.00 C ATOM 249 CD2 LEU A 17 23.876 31.341 15.818 1.00 0.00 C ATOM 0 H LEU A 17 22.500 29.723 12.688 1.00 0.00 H new ATOM 0 HA LEU A 17 24.984 31.306 12.922 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.481 28.493 13.927 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.640 29.669 14.511 1.00 0.00 H new ATOM 0 HG LEU A 17 22.641 29.768 14.987 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.335 29.243 17.365 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.862 27.959 16.251 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.032 29.167 16.834 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.195 31.555 16.642 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.905 31.464 16.157 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.680 32.030 14.996 1.00 0.00 H new ATOM 261 N GLY A 18 24.239 29.103 10.726 1.00 0.00 N ATOM 262 CA GLY A 18 24.673 28.200 9.640 1.00 0.00 C ATOM 263 C GLY A 18 24.799 26.727 10.065 1.00 0.00 C ATOM 264 O GLY A 18 25.507 25.940 9.430 1.00 0.00 O ATOM 0 H GLY A 18 23.239 29.301 10.707 1.00 0.00 H new ATOM 0 HA2 GLY A 18 23.962 28.271 8.817 1.00 0.00 H new ATOM 0 HA3 GLY A 18 25.636 28.542 9.260 1.00 0.00 H new ATOM 268 N LEU A 19 24.122 26.365 11.159 1.00 0.00 N ATOM 269 CA LEU A 19 24.083 25.040 11.781 1.00 0.00 C ATOM 270 C LEU A 19 22.655 24.466 11.733 1.00 0.00 C ATOM 271 O LEU A 19 21.716 25.132 11.296 1.00 0.00 O ATOM 272 CB LEU A 19 24.586 25.170 13.241 1.00 0.00 C ATOM 273 CG LEU A 19 25.919 25.918 13.455 1.00 0.00 C ATOM 274 CD1 LEU A 19 26.253 25.965 14.945 1.00 0.00 C ATOM 275 CD2 LEU A 19 27.081 25.218 12.747 1.00 0.00 C ATOM 0 H LEU A 19 23.548 27.037 11.668 1.00 0.00 H new ATOM 0 HA LEU A 19 24.728 24.350 11.237 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.815 25.677 13.822 1.00 0.00 H new ATOM 0 HB3 LEU A 19 24.689 24.167 13.655 1.00 0.00 H new ATOM 0 HG LEU A 19 25.793 26.920 13.044 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.195 26.494 15.090 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.458 26.485 15.480 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.344 24.949 15.330 1.00 0.00 H new ATOM 0 HD21 LEU A 19 28.002 25.775 12.921 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.189 24.206 13.138 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.881 25.174 11.676 1.00 0.00 H new ATOM 287 N LEU A 20 22.478 23.245 12.226 1.00 0.00 N ATOM 288 CA LEU A 20 21.188 22.738 12.705 1.00 0.00 C ATOM 289 C LEU A 20 21.102 22.958 14.226 1.00 0.00 C ATOM 290 O LEU A 20 22.128 23.086 14.890 1.00 0.00 O ATOM 291 CB LEU A 20 21.060 21.262 12.275 1.00 0.00 C ATOM 292 CG LEU A 20 19.963 20.456 12.991 1.00 0.00 C ATOM 293 CD1 LEU A 20 18.572 20.917 12.553 1.00 0.00 C ATOM 294 CD2 LEU A 20 20.030 18.953 12.747 1.00 0.00 C ATOM 0 H LEU A 20 23.235 22.566 12.307 1.00 0.00 H new ATOM 0 HA LEU A 20 20.344 23.272 12.269 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.869 21.230 11.202 1.00 0.00 H new ATOM 0 HB3 LEU A 20 22.017 20.769 12.443 1.00 0.00 H new ATOM 0 HG LEU A 20 20.140 20.643 14.050 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.814 20.332 13.074 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.445 21.972 12.795 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.464 20.776 11.478 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.222 18.460 13.288 1.00 0.00 H new ATOM 0 HD22 LEU A 20 19.928 18.753 11.680 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.988 18.570 13.098 1.00 0.00 H new ATOM 306 N GLY A 21 19.891 22.946 14.786 1.00 0.00 N ATOM 307 CA GLY A 21 19.650 22.806 16.230 1.00 0.00 C ATOM 308 C GLY A 21 18.898 21.523 16.568 1.00 0.00 C ATOM 309 O GLY A 21 17.953 21.156 15.876 1.00 0.00 O ATOM 0 H GLY A 21 19.033 23.035 14.242 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.603 22.816 16.758 1.00 0.00 H new ATOM 0 HA3 GLY A 21 19.079 23.664 16.586 1.00 0.00 H new ATOM 313 N LYS A 22 19.325 20.833 17.625 1.00 0.00 N ATOM 314 CA LYS A 22 18.839 19.512 18.029 1.00 0.00 C ATOM 315 C LYS A 22 18.653 19.479 19.550 1.00 0.00 C ATOM 316 O LYS A 22 19.612 19.276 20.291 1.00 0.00 O ATOM 317 CB LYS A 22 19.837 18.480 17.458 1.00 0.00 C ATOM 318 CG LYS A 22 19.361 17.019 17.522 1.00 0.00 C ATOM 319 CD LYS A 22 20.068 16.128 16.488 1.00 0.00 C ATOM 320 CE LYS A 22 21.576 16.019 16.732 1.00 0.00 C ATOM 321 NZ LYS A 22 22.247 15.241 15.667 1.00 0.00 N ATOM 0 H LYS A 22 20.048 21.192 18.249 1.00 0.00 H new ATOM 0 HA LYS A 22 17.854 19.268 17.630 1.00 0.00 H new ATOM 0 HB2 LYS A 22 20.046 18.734 16.419 1.00 0.00 H new ATOM 0 HB3 LYS A 22 20.777 18.565 18.002 1.00 0.00 H new ATOM 0 HG2 LYS A 22 19.541 16.624 18.522 1.00 0.00 H new ATOM 0 HG3 LYS A 22 18.285 16.982 17.354 1.00 0.00 H new ATOM 0 HD2 LYS A 22 19.628 15.131 16.512 1.00 0.00 H new ATOM 0 HD3 LYS A 22 19.894 16.529 15.490 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.010 17.018 16.782 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.755 15.545 17.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 23.267 15.188 15.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 21.850 14.280 15.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.097 15.707 14.749 1.00 0.00 H new ATOM 335 N CYS A 23 17.425 19.716 20.020 1.00 0.00 N ATOM 336 CA CYS A 23 17.032 19.601 21.436 1.00 0.00 C ATOM 337 C CYS A 23 16.139 18.382 21.642 1.00 0.00 C ATOM 338 O CYS A 23 14.914 18.468 21.687 1.00 0.00 O ATOM 339 CB CYS A 23 16.350 20.875 21.938 1.00 0.00 C ATOM 340 SG CYS A 23 15.854 20.864 23.682 1.00 0.00 S ATOM 0 H CYS A 23 16.654 20.000 19.415 1.00 0.00 H new ATOM 0 HA CYS A 23 17.939 19.469 22.026 1.00 0.00 H new ATOM 0 HB2 CYS A 23 17.026 21.715 21.776 1.00 0.00 H new ATOM 0 HB3 CYS A 23 15.465 21.056 21.328 1.00 0.00 H new ATOM 345 N ILE A 24 16.784 17.234 21.735 1.00 0.00 N ATOM 346 CA ILE A 24 16.205 15.987 22.229 1.00 0.00 C ATOM 347 C ILE A 24 16.213 16.029 23.762 1.00 0.00 C ATOM 348 O ILE A 24 17.157 16.546 24.370 1.00 0.00 O ATOM 349 CB ILE A 24 16.965 14.764 21.666 1.00 0.00 C ATOM 350 CG1 ILE A 24 17.334 14.933 20.169 1.00 0.00 C ATOM 351 CG2 ILE A 24 16.094 13.510 21.864 1.00 0.00 C ATOM 352 CD1 ILE A 24 18.314 13.877 19.667 1.00 0.00 C ATOM 0 H ILE A 24 17.761 17.135 21.460 1.00 0.00 H new ATOM 0 HA ILE A 24 15.175 15.883 21.886 1.00 0.00 H new ATOM 0 HB ILE A 24 17.905 14.666 22.208 1.00 0.00 H new ATOM 0 HG12 ILE A 24 16.424 14.888 19.570 1.00 0.00 H new ATOM 0 HG13 ILE A 24 17.767 15.922 20.018 1.00 0.00 H new ATOM 0 HG21 ILE A 24 16.617 12.638 21.471 1.00 0.00 H new ATOM 0 HG22 ILE A 24 15.898 13.367 22.927 1.00 0.00 H new ATOM 0 HG23 ILE A 24 15.150 13.636 21.334 1.00 0.00 H new ATOM 0 HD11 ILE A 24 18.530 14.053 18.613 1.00 0.00 H new ATOM 0 HD12 ILE A 24 19.238 13.936 20.242 1.00 0.00 H new ATOM 0 HD13 ILE A 24 17.875 12.887 19.787 1.00 0.00 H new ATOM 364 N GLY A 25 15.147 15.532 24.382 1.00 0.00 N ATOM 365 CA GLY A 25 14.884 15.712 25.804 1.00 0.00 C ATOM 366 C GLY A 25 14.517 17.162 26.102 1.00 0.00 C ATOM 367 O GLY A 25 13.492 17.661 25.637 1.00 0.00 O ATOM 0 H GLY A 25 14.432 14.985 23.903 1.00 0.00 H new ATOM 0 HA2 GLY A 25 14.073 15.054 26.115 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.764 15.428 26.381 1.00 0.00 H new ATOM 371 N GLU A 26 15.379 17.849 26.849 1.00 0.00 N ATOM 372 CA GLU A 26 15.272 19.292 27.116 1.00 0.00 C ATOM 373 C GLU A 26 16.599 20.058 26.941 1.00 0.00 C ATOM 374 O GLU A 26 16.736 21.201 27.382 1.00 0.00 O ATOM 375 CB GLU A 26 14.573 19.549 28.466 1.00 0.00 C ATOM 376 CG GLU A 26 15.380 19.235 29.736 1.00 0.00 C ATOM 377 CD GLU A 26 15.734 17.755 29.904 1.00 0.00 C ATOM 378 OE1 GLU A 26 14.815 16.943 30.175 1.00 0.00 O ATOM 379 OE2 GLU A 26 16.932 17.406 29.771 1.00 0.00 O ATOM 0 H GLU A 26 16.187 17.416 27.296 1.00 0.00 H new ATOM 0 HA GLU A 26 14.632 19.715 26.342 1.00 0.00 H new ATOM 0 HB2 GLU A 26 14.278 20.598 28.502 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.657 18.959 28.492 1.00 0.00 H new ATOM 0 HG2 GLU A 26 16.301 19.818 29.721 1.00 0.00 H new ATOM 0 HG3 GLU A 26 14.810 19.562 30.606 1.00 0.00 H new ATOM 386 N GLU A 27 17.592 19.437 26.299 1.00 0.00 N ATOM 387 CA GLU A 27 18.990 19.883 26.288 1.00 0.00 C ATOM 388 C GLU A 27 19.501 20.228 24.870 1.00 0.00 C ATOM 389 O GLU A 27 20.011 19.373 24.139 1.00 0.00 O ATOM 390 CB GLU A 27 19.844 18.851 27.055 1.00 0.00 C ATOM 391 CG GLU A 27 19.715 17.382 26.598 1.00 0.00 C ATOM 392 CD GLU A 27 20.585 16.433 27.432 1.00 0.00 C ATOM 393 OE1 GLU A 27 21.811 16.662 27.556 1.00 0.00 O ATOM 394 OE2 GLU A 27 20.054 15.436 27.978 1.00 0.00 O ATOM 0 H GLU A 27 17.443 18.586 25.757 1.00 0.00 H new ATOM 0 HA GLU A 27 19.078 20.835 26.812 1.00 0.00 H new ATOM 0 HB2 GLU A 27 20.891 19.144 26.973 1.00 0.00 H new ATOM 0 HB3 GLU A 27 19.580 18.905 28.111 1.00 0.00 H new ATOM 0 HG2 GLU A 27 18.672 17.072 26.669 1.00 0.00 H new ATOM 0 HG3 GLU A 27 20.000 17.304 25.549 1.00 0.00 H new ATOM 401 N CYS A 28 19.341 21.491 24.457 1.00 0.00 N ATOM 402 CA CYS A 28 19.642 21.972 23.102 1.00 0.00 C ATOM 403 C CYS A 28 21.144 21.916 22.734 1.00 0.00 C ATOM 404 O CYS A 28 22.003 22.468 23.427 1.00 0.00 O ATOM 405 CB CYS A 28 19.048 23.387 22.957 1.00 0.00 C ATOM 406 SG CYS A 28 19.183 24.231 21.343 1.00 0.00 S ATOM 0 H CYS A 28 18.990 22.226 25.071 1.00 0.00 H new ATOM 0 HA CYS A 28 19.179 21.297 22.383 1.00 0.00 H new ATOM 0 HB2 CYS A 28 17.990 23.330 23.213 1.00 0.00 H new ATOM 0 HB3 CYS A 28 19.523 24.023 23.704 1.00 0.00 H new ATOM 411 N LYS A 29 21.442 21.295 21.587 1.00 0.00 N ATOM 412 CA LYS A 29 22.720 21.327 20.854 1.00 0.00 C ATOM 413 C LYS A 29 22.540 22.129 19.558 1.00 0.00 C ATOM 414 O LYS A 29 21.478 22.014 18.949 1.00 0.00 O ATOM 415 CB LYS A 29 23.143 19.863 20.580 1.00 0.00 C ATOM 416 CG LYS A 29 24.337 19.710 19.620 1.00 0.00 C ATOM 417 CD LYS A 29 24.727 18.250 19.331 1.00 0.00 C ATOM 418 CE LYS A 29 25.407 17.539 20.506 1.00 0.00 C ATOM 419 NZ LYS A 29 26.771 18.058 20.770 1.00 0.00 N ATOM 0 H LYS A 29 20.751 20.716 21.111 1.00 0.00 H new ATOM 0 HA LYS A 29 23.504 21.817 21.431 1.00 0.00 H new ATOM 0 HB2 LYS A 29 23.393 19.387 21.528 1.00 0.00 H new ATOM 0 HB3 LYS A 29 22.290 19.323 20.168 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.098 20.204 18.678 1.00 0.00 H new ATOM 0 HG3 LYS A 29 25.198 20.228 20.042 1.00 0.00 H new ATOM 0 HD2 LYS A 29 23.831 17.694 19.053 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.396 18.227 18.471 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.797 17.658 21.401 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.462 16.471 20.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 27.214 17.501 21.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 27.344 17.983 19.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 26.713 19.054 21.062 1.00 0.00 H new ATOM 433 N CYS A 30 23.568 22.827 19.068 1.00 0.00 N ATOM 434 CA CYS A 30 23.659 23.179 17.643 1.00 0.00 C ATOM 435 C CYS A 30 24.804 22.395 17.008 1.00 0.00 C ATOM 436 O CYS A 30 25.836 22.145 17.639 1.00 0.00 O ATOM 437 CB CYS A 30 23.804 24.682 17.354 1.00 0.00 C ATOM 438 SG CYS A 30 22.918 25.833 18.438 1.00 0.00 S ATOM 0 H CYS A 30 24.349 23.160 19.633 1.00 0.00 H new ATOM 0 HA CYS A 30 22.703 22.905 17.197 1.00 0.00 H new ATOM 0 HB2 CYS A 30 24.864 24.931 17.394 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.473 24.861 16.331 1.00 0.00 H new ATOM 443 N VAL A 31 24.607 21.980 15.762 1.00 0.00 N ATOM 444 CA VAL A 31 25.394 20.924 15.129 1.00 0.00 C ATOM 445 C VAL A 31 25.715 21.276 13.669 1.00 0.00 C ATOM 446 O VAL A 31 24.819 21.753 12.967 1.00 0.00 O ATOM 447 CB VAL A 31 24.646 19.587 15.294 1.00 0.00 C ATOM 448 CG1 VAL A 31 23.354 19.445 14.489 1.00 0.00 C ATOM 449 CG2 VAL A 31 25.583 18.426 14.973 1.00 0.00 C ATOM 0 H VAL A 31 23.888 22.371 15.154 1.00 0.00 H new ATOM 0 HA VAL A 31 26.363 20.824 15.617 1.00 0.00 H new ATOM 0 HB VAL A 31 24.331 19.570 16.337 1.00 0.00 H new ATOM 0 HG11 VAL A 31 22.912 18.467 14.680 1.00 0.00 H new ATOM 0 HG12 VAL A 31 22.653 20.225 14.786 1.00 0.00 H new ATOM 0 HG13 VAL A 31 23.575 19.541 13.426 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.048 17.484 15.091 1.00 0.00 H new ATOM 0 HG22 VAL A 31 25.936 18.516 13.946 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.435 18.448 15.652 1.00 0.00 H new ATOM 459 N PRO A 32 26.956 21.076 13.180 1.00 0.00 N ATOM 460 CA PRO A 32 27.303 21.328 11.778 1.00 0.00 C ATOM 461 C PRO A 32 26.583 20.360 10.819 1.00 0.00 C ATOM 462 O PRO A 32 27.086 19.268 10.526 1.00 0.00 O ATOM 463 CB PRO A 32 28.838 21.251 11.701 1.00 0.00 C ATOM 464 CG PRO A 32 29.286 21.509 13.137 1.00 0.00 C ATOM 465 CD PRO A 32 28.176 20.846 13.946 1.00 0.00 C ATOM 0 HA PRO A 32 26.964 22.310 11.450 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.173 20.276 11.346 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.242 21.996 11.015 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.261 21.067 13.345 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.366 22.574 13.353 1.00 0.00 H new ATOM 0 HD2 PRO A 32 28.365 19.780 14.075 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.103 21.280 14.943 1.00 0.00 H new ATOM 473 N TYR A 33 25.393 20.762 10.355 1.00 0.00 N ATOM 474 CA TYR A 33 24.573 20.039 9.377 1.00 0.00 C ATOM 475 C TYR A 33 25.305 19.818 8.041 1.00 0.00 C ATOM 476 O TYR A 33 25.445 18.650 7.619 1.00 0.00 O ATOM 477 CB TYR A 33 23.249 20.787 9.165 1.00 0.00 C ATOM 478 CG TYR A 33 22.136 19.884 8.672 1.00 0.00 C ATOM 479 CD1 TYR A 33 21.466 19.058 9.593 1.00 0.00 C ATOM 480 CD2 TYR A 33 21.782 19.850 7.310 1.00 0.00 C ATOM 481 CE1 TYR A 33 20.427 18.210 9.157 1.00 0.00 C ATOM 482 CE2 TYR A 33 20.748 18.997 6.869 1.00 0.00 C ATOM 483 CZ TYR A 33 20.060 18.182 7.794 1.00 0.00 C ATOM 484 OH TYR A 33 19.051 17.362 7.380 1.00 0.00 O ATOM 485 OXT TYR A 33 25.776 20.812 7.433 1.00 0.00 O ATOM 0 H TYR A 33 24.959 21.633 10.663 1.00 0.00 H new ATOM 0 HA TYR A 33 24.369 19.047 9.779 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.945 21.251 10.103 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.403 21.592 8.446 1.00 0.00 H new ATOM 0 HD1 TYR A 33 21.748 19.073 10.635 1.00 0.00 H new ATOM 0 HD2 TYR A 33 22.302 20.478 6.602 1.00 0.00 H new ATOM 0 HE1 TYR A 33 19.911 17.581 9.867 1.00 0.00 H new ATOM 0 HE2 TYR A 33 20.483 18.968 5.823 1.00 0.00 H new ATOM 0 HH TYR A 33 18.923 17.463 6.414 1.00 0.00 H new TER 495 TYR A 33