USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 231 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+ -129:sc= 0.115 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc=-0.00365 K(o=-0.0036,f=-0.62) USER MOD Single : A 13 SER OG : rot 140:sc= 1.04 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00202) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 2.12 (180deg=1.97) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 33.836 6.221 16.964 1.00 0.00 N ATOM 2 CA GLY A 1 33.915 7.008 15.725 1.00 0.00 C ATOM 3 C GLY A 1 35.191 7.821 15.662 1.00 0.00 C ATOM 4 O GLY A 1 36.001 7.793 16.593 1.00 0.00 O ATOM 0 H1 GLY A 1 33.624 5.229 16.733 1.00 0.00 H new ATOM 0 H2 GLY A 1 34.745 6.272 17.467 1.00 0.00 H new ATOM 0 H3 GLY A 1 33.083 6.603 17.571 1.00 0.00 H new ATOM 0 HA2 GLY A 1 33.866 6.340 14.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 33.055 7.674 15.661 1.00 0.00 H new ATOM 10 N SER A 2 35.365 8.573 14.576 1.00 0.00 N ATOM 11 CA SER A 2 36.591 9.309 14.223 1.00 0.00 C ATOM 12 C SER A 2 36.364 10.689 13.573 1.00 0.00 C ATOM 13 O SER A 2 37.341 11.371 13.251 1.00 0.00 O ATOM 14 CB SER A 2 37.443 8.434 13.294 1.00 0.00 C ATOM 15 OG SER A 2 36.746 8.142 12.089 1.00 0.00 O ATOM 0 H SER A 2 34.626 8.695 13.884 1.00 0.00 H new ATOM 0 HA SER A 2 37.099 9.518 15.165 1.00 0.00 H new ATOM 0 HB2 SER A 2 38.378 8.945 13.063 1.00 0.00 H new ATOM 0 HB3 SER A 2 37.704 7.505 13.801 1.00 0.00 H new ATOM 0 HG SER A 2 37.309 7.585 11.512 1.00 0.00 H new ATOM 21 N ALA A 3 35.115 11.117 13.366 1.00 0.00 N ATOM 22 CA ALA A 3 34.734 12.335 12.647 1.00 0.00 C ATOM 23 C ALA A 3 34.087 13.393 13.566 1.00 0.00 C ATOM 24 O ALA A 3 33.779 13.138 14.733 1.00 0.00 O ATOM 25 CB ALA A 3 33.808 11.925 11.494 1.00 0.00 C ATOM 0 H ALA A 3 34.306 10.600 13.711 1.00 0.00 H new ATOM 0 HA ALA A 3 35.628 12.820 12.254 1.00 0.00 H new ATOM 0 HB1 ALA A 3 33.505 12.812 10.937 1.00 0.00 H new ATOM 0 HB2 ALA A 3 34.336 11.242 10.829 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.924 11.430 11.896 1.00 0.00 H new ATOM 31 N PHE A 4 33.888 14.598 13.033 1.00 0.00 N ATOM 32 CA PHE A 4 33.252 15.724 13.725 1.00 0.00 C ATOM 33 C PHE A 4 31.727 15.539 13.839 1.00 0.00 C ATOM 34 O PHE A 4 31.103 14.823 13.048 1.00 0.00 O ATOM 35 CB PHE A 4 33.634 17.039 13.021 1.00 0.00 C ATOM 36 CG PHE A 4 33.411 18.294 13.852 1.00 0.00 C ATOM 37 CD1 PHE A 4 32.178 18.971 13.804 1.00 0.00 C ATOM 38 CD2 PHE A 4 34.445 18.795 14.665 1.00 0.00 C ATOM 39 CE1 PHE A 4 31.967 20.121 14.585 1.00 0.00 C ATOM 40 CE2 PHE A 4 34.243 19.962 15.427 1.00 0.00 C ATOM 41 CZ PHE A 4 33.001 20.619 15.397 1.00 0.00 C ATOM 0 H PHE A 4 34.172 14.827 12.080 1.00 0.00 H new ATOM 0 HA PHE A 4 33.621 15.764 14.750 1.00 0.00 H new ATOM 0 HB2 PHE A 4 34.685 16.991 12.736 1.00 0.00 H new ATOM 0 HB3 PHE A 4 33.057 17.123 12.100 1.00 0.00 H new ATOM 0 HD1 PHE A 4 31.389 18.605 13.163 1.00 0.00 H new ATOM 0 HD2 PHE A 4 35.395 18.283 14.705 1.00 0.00 H new ATOM 0 HE1 PHE A 4 31.010 20.622 14.561 1.00 0.00 H new ATOM 0 HE2 PHE A 4 35.045 20.353 16.036 1.00 0.00 H new ATOM 0 HZ PHE A 4 32.841 21.504 15.996 1.00 0.00 H new ATOM 51 N CYS A 5 31.115 16.200 14.822 1.00 0.00 N ATOM 52 CA CYS A 5 29.691 16.079 15.140 1.00 0.00 C ATOM 53 C CYS A 5 28.754 16.711 14.086 1.00 0.00 C ATOM 54 O CYS A 5 29.045 17.770 13.522 1.00 0.00 O ATOM 55 CB CYS A 5 29.460 16.710 16.519 1.00 0.00 C ATOM 56 SG CYS A 5 27.884 16.284 17.301 1.00 0.00 S ATOM 0 H CYS A 5 31.607 16.850 15.434 1.00 0.00 H new ATOM 0 HA CYS A 5 29.438 15.019 15.140 1.00 0.00 H new ATOM 0 HB2 CYS A 5 30.271 16.406 17.181 1.00 0.00 H new ATOM 0 HB3 CYS A 5 29.518 17.794 16.420 1.00 0.00 H new ATOM 61 N ASN A 6 27.570 16.125 13.893 1.00 0.00 N ATOM 62 CA ASN A 6 26.427 16.799 13.266 1.00 0.00 C ATOM 63 C ASN A 6 25.730 17.677 14.322 1.00 0.00 C ATOM 64 O ASN A 6 24.733 17.285 14.927 1.00 0.00 O ATOM 65 CB ASN A 6 25.503 15.744 12.638 1.00 0.00 C ATOM 66 CG ASN A 6 24.291 16.328 11.924 1.00 0.00 C ATOM 67 OD1 ASN A 6 24.162 17.525 11.679 1.00 0.00 O ATOM 68 ND2 ASN A 6 23.364 15.478 11.560 1.00 0.00 N ATOM 0 H ASN A 6 27.375 15.163 14.169 1.00 0.00 H new ATOM 0 HA ASN A 6 26.743 17.459 12.458 1.00 0.00 H new ATOM 0 HB2 ASN A 6 26.078 15.149 11.929 1.00 0.00 H new ATOM 0 HB3 ASN A 6 25.160 15.066 13.419 1.00 0.00 H new ATOM 0 HD21 ASN A 6 22.532 15.809 11.072 1.00 0.00 H new ATOM 0 HD22 ASN A 6 23.474 14.485 11.765 1.00 0.00 H new ATOM 75 N LEU A 7 26.288 18.862 14.585 1.00 0.00 N ATOM 76 CA LEU A 7 25.867 19.725 15.697 1.00 0.00 C ATOM 77 C LEU A 7 24.400 20.174 15.555 1.00 0.00 C ATOM 78 O LEU A 7 23.668 20.238 16.544 1.00 0.00 O ATOM 79 CB LEU A 7 26.871 20.891 15.784 1.00 0.00 C ATOM 80 CG LEU A 7 26.636 21.908 16.916 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.616 21.284 18.312 1.00 0.00 C ATOM 82 CD2 LEU A 7 27.770 22.933 16.892 1.00 0.00 C ATOM 0 H LEU A 7 27.049 19.254 14.030 1.00 0.00 H new ATOM 0 HA LEU A 7 25.884 19.177 16.639 1.00 0.00 H new ATOM 0 HB2 LEU A 7 27.871 20.474 15.901 1.00 0.00 H new ATOM 0 HB3 LEU A 7 26.858 21.426 14.835 1.00 0.00 H new ATOM 0 HG LEU A 7 25.656 22.351 16.736 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.446 22.062 19.056 1.00 0.00 H new ATOM 0 HD12 LEU A 7 25.816 20.546 18.369 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.572 20.798 18.507 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.619 23.662 17.688 1.00 0.00 H new ATOM 0 HD22 LEU A 7 28.723 22.425 17.041 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.778 23.444 15.929 1.00 0.00 H new ATOM 94 N ALA A 8 23.925 20.338 14.318 1.00 0.00 N ATOM 95 CA ALA A 8 22.527 20.627 13.998 1.00 0.00 C ATOM 96 C ALA A 8 21.528 19.499 14.365 1.00 0.00 C ATOM 97 O ALA A 8 20.315 19.712 14.292 1.00 0.00 O ATOM 98 CB ALA A 8 22.463 20.988 12.511 1.00 0.00 C ATOM 0 H ALA A 8 24.518 20.272 13.491 1.00 0.00 H new ATOM 0 HA ALA A 8 22.201 21.460 14.621 1.00 0.00 H new ATOM 0 HB1 ALA A 8 21.432 21.211 12.235 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.086 21.862 12.322 1.00 0.00 H new ATOM 0 HB3 ALA A 8 22.825 20.149 11.917 1.00 0.00 H new ATOM 104 N ALA A 9 22.007 18.322 14.792 1.00 0.00 N ATOM 105 CA ALA A 9 21.217 17.215 15.345 1.00 0.00 C ATOM 106 C ALA A 9 21.359 17.052 16.880 1.00 0.00 C ATOM 107 O ALA A 9 20.810 16.108 17.462 1.00 0.00 O ATOM 108 CB ALA A 9 21.573 15.948 14.562 1.00 0.00 C ATOM 0 H ALA A 9 23.003 18.107 14.759 1.00 0.00 H new ATOM 0 HA ALA A 9 20.157 17.434 15.219 1.00 0.00 H new ATOM 0 HB1 ALA A 9 21.000 15.107 14.951 1.00 0.00 H new ATOM 0 HB2 ALA A 9 21.335 16.093 13.508 1.00 0.00 H new ATOM 0 HB3 ALA A 9 22.638 15.742 14.668 1.00 0.00 H new ATOM 114 N CYS A 10 22.079 17.971 17.537 1.00 0.00 N ATOM 115 CA CYS A 10 22.379 17.992 18.972 1.00 0.00 C ATOM 116 C CYS A 10 21.784 19.222 19.688 1.00 0.00 C ATOM 117 O CYS A 10 21.188 19.068 20.753 1.00 0.00 O ATOM 118 CB CYS A 10 23.904 17.918 19.131 1.00 0.00 C ATOM 119 SG CYS A 10 24.553 18.146 20.817 1.00 0.00 S ATOM 0 H CYS A 10 22.492 18.767 17.050 1.00 0.00 H new ATOM 0 HA CYS A 10 21.908 17.134 19.452 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.239 16.948 18.764 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.352 18.675 18.487 1.00 0.00 H new ATOM 124 N GLU A 11 21.865 20.426 19.102 1.00 0.00 N ATOM 125 CA GLU A 11 21.414 21.667 19.766 1.00 0.00 C ATOM 126 C GLU A 11 19.942 21.622 20.210 1.00 0.00 C ATOM 127 O GLU A 11 19.633 21.730 21.400 1.00 0.00 O ATOM 128 CB GLU A 11 21.614 22.879 18.842 1.00 0.00 C ATOM 129 CG GLU A 11 23.084 23.157 18.498 1.00 0.00 C ATOM 130 CD GLU A 11 23.283 24.436 17.678 1.00 0.00 C ATOM 131 OE1 GLU A 11 22.300 25.103 17.270 1.00 0.00 O ATOM 132 OE2 GLU A 11 24.449 24.813 17.424 1.00 0.00 O ATOM 0 H GLU A 11 22.240 20.571 18.165 1.00 0.00 H new ATOM 0 HA GLU A 11 22.028 21.762 20.662 1.00 0.00 H new ATOM 0 HB2 GLU A 11 21.059 22.716 17.918 1.00 0.00 H new ATOM 0 HB3 GLU A 11 21.188 23.762 19.318 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.658 23.233 19.422 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.486 22.311 17.941 1.00 0.00 H new ATOM 139 N LEU A 12 19.041 21.341 19.264 1.00 0.00 N ATOM 140 CA LEU A 12 17.601 21.155 19.485 1.00 0.00 C ATOM 141 C LEU A 12 17.255 19.936 20.361 1.00 0.00 C ATOM 142 O LEU A 12 16.171 19.879 20.940 1.00 0.00 O ATOM 143 CB LEU A 12 16.901 21.065 18.115 1.00 0.00 C ATOM 144 CG LEU A 12 17.019 19.709 17.381 1.00 0.00 C ATOM 145 CD1 LEU A 12 16.189 19.759 16.102 1.00 0.00 C ATOM 146 CD2 LEU A 12 18.450 19.322 17.000 1.00 0.00 C ATOM 0 H LEU A 12 19.304 21.232 18.284 1.00 0.00 H new ATOM 0 HA LEU A 12 17.241 22.017 20.046 1.00 0.00 H new ATOM 0 HB2 LEU A 12 15.843 21.289 18.254 1.00 0.00 H new ATOM 0 HB3 LEU A 12 17.309 21.842 17.469 1.00 0.00 H new ATOM 0 HG LEU A 12 16.659 18.957 18.083 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.268 18.806 15.580 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.146 19.950 16.353 1.00 0.00 H new ATOM 0 HD13 LEU A 12 16.560 20.557 15.459 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.443 18.359 16.490 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.868 20.080 16.338 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.060 19.251 17.901 1.00 0.00 H new ATOM 158 N SER A 13 18.176 18.975 20.454 1.00 0.00 N ATOM 159 CA SER A 13 18.065 17.744 21.249 1.00 0.00 C ATOM 160 C SER A 13 18.445 17.973 22.721 1.00 0.00 C ATOM 161 O SER A 13 18.374 17.044 23.529 1.00 0.00 O ATOM 162 CB SER A 13 18.918 16.632 20.618 1.00 0.00 C ATOM 163 OG SER A 13 18.694 16.552 19.216 1.00 0.00 O ATOM 0 H SER A 13 19.063 19.034 19.954 1.00 0.00 H new ATOM 0 HA SER A 13 17.021 17.431 21.242 1.00 0.00 H new ATOM 0 HB2 SER A 13 19.973 16.824 20.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 18.678 15.676 21.083 1.00 0.00 H new ATOM 0 HG SER A 13 19.546 16.395 18.757 1.00 0.00 H new ATOM 169 N CYS A 14 18.830 19.206 23.074 1.00 0.00 N ATOM 170 CA CYS A 14 18.954 19.690 24.448 1.00 0.00 C ATOM 171 C CYS A 14 18.127 20.965 24.717 1.00 0.00 C ATOM 172 O CYS A 14 17.709 21.184 25.853 1.00 0.00 O ATOM 173 CB CYS A 14 20.441 19.846 24.794 1.00 0.00 C ATOM 174 SG CYS A 14 20.961 18.825 26.196 1.00 0.00 S ATOM 0 H CYS A 14 19.072 19.917 22.383 1.00 0.00 H new ATOM 0 HA CYS A 14 18.521 18.948 25.119 1.00 0.00 H new ATOM 0 HB2 CYS A 14 21.039 19.584 23.921 1.00 0.00 H new ATOM 0 HB3 CYS A 14 20.647 20.892 25.019 1.00 0.00 H new ATOM 179 N ARG A 15 17.778 21.778 23.703 1.00 0.00 N ATOM 180 CA ARG A 15 16.892 22.947 23.892 1.00 0.00 C ATOM 181 C ARG A 15 15.460 22.545 24.285 1.00 0.00 C ATOM 182 O ARG A 15 14.787 23.306 24.978 1.00 0.00 O ATOM 183 CB ARG A 15 16.965 23.850 22.648 1.00 0.00 C ATOM 184 CG ARG A 15 16.220 25.193 22.781 1.00 0.00 C ATOM 185 CD ARG A 15 16.678 26.120 23.923 1.00 0.00 C ATOM 186 NE ARG A 15 18.084 26.553 23.776 1.00 0.00 N ATOM 187 CZ ARG A 15 18.860 27.041 24.733 1.00 0.00 C ATOM 188 NH1 ARG A 15 18.433 27.357 25.915 1.00 0.00 N ATOM 189 NH2 ARG A 15 20.126 27.216 24.534 1.00 0.00 N ATOM 0 H ARG A 15 18.095 21.649 22.742 1.00 0.00 H new ATOM 0 HA ARG A 15 17.247 23.528 24.743 1.00 0.00 H new ATOM 0 HB2 ARG A 15 18.012 24.052 22.424 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.556 23.306 21.797 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.321 25.734 21.840 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.159 24.983 22.916 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.033 26.998 23.954 1.00 0.00 H new ATOM 0 HD3 ARG A 15 16.559 25.603 24.875 1.00 0.00 H new ATOM 0 HE ARG A 15 18.497 26.468 22.847 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.448 27.234 26.151 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.082 27.729 26.609 1.00 0.00 H new ATOM 0 HH21 ARG A 15 20.538 26.978 23.632 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.712 27.592 25.279 1.00 0.00 H new ATOM 203 N SER A 16 15.065 21.305 23.995 1.00 0.00 N ATOM 204 CA SER A 16 13.892 20.614 24.565 1.00 0.00 C ATOM 205 C SER A 16 13.951 20.400 26.094 1.00 0.00 C ATOM 206 O SER A 16 12.929 20.103 26.719 1.00 0.00 O ATOM 207 CB SER A 16 13.738 19.263 23.854 1.00 0.00 C ATOM 208 OG SER A 16 14.936 18.512 23.963 1.00 0.00 O ATOM 0 H SER A 16 15.572 20.723 23.328 1.00 0.00 H new ATOM 0 HA SER A 16 13.031 21.262 24.400 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.910 18.706 24.292 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.495 19.422 22.804 1.00 0.00 H new ATOM 0 HG SER A 16 14.825 17.652 23.507 1.00 0.00 H new ATOM 214 N LEU A 17 15.123 20.581 26.717 1.00 0.00 N ATOM 215 CA LEU A 17 15.343 20.658 28.170 1.00 0.00 C ATOM 216 C LEU A 17 15.512 22.112 28.657 1.00 0.00 C ATOM 217 O LEU A 17 15.462 22.368 29.860 1.00 0.00 O ATOM 218 CB LEU A 17 16.591 19.846 28.583 1.00 0.00 C ATOM 219 CG LEU A 17 16.811 18.491 27.893 1.00 0.00 C ATOM 220 CD1 LEU A 17 18.056 17.814 28.469 1.00 0.00 C ATOM 221 CD2 LEU A 17 15.630 17.539 28.081 1.00 0.00 C ATOM 0 H LEU A 17 15.992 20.683 26.193 1.00 0.00 H new ATOM 0 HA LEU A 17 14.454 20.236 28.638 1.00 0.00 H new ATOM 0 HB2 LEU A 17 17.470 20.464 28.401 1.00 0.00 H new ATOM 0 HB3 LEU A 17 16.540 19.673 29.658 1.00 0.00 H new ATOM 0 HG LEU A 17 16.925 18.697 26.829 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.208 16.853 27.977 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.926 18.449 28.302 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.922 17.656 29.539 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.838 16.597 27.574 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.478 17.353 29.144 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.730 17.987 27.659 1.00 0.00 H new ATOM 233 N GLY A 18 15.707 23.073 27.748 1.00 0.00 N ATOM 234 CA GLY A 18 15.950 24.486 28.056 1.00 0.00 C ATOM 235 C GLY A 18 17.422 24.921 28.068 1.00 0.00 C ATOM 236 O GLY A 18 17.706 26.000 28.586 1.00 0.00 O ATOM 0 H GLY A 18 15.700 22.883 26.746 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.416 25.095 27.326 1.00 0.00 H new ATOM 0 HA3 GLY A 18 15.517 24.706 29.032 1.00 0.00 H new ATOM 240 N LEU A 19 18.353 24.134 27.507 1.00 0.00 N ATOM 241 CA LEU A 19 19.767 24.523 27.350 1.00 0.00 C ATOM 242 C LEU A 19 20.391 24.081 26.008 1.00 0.00 C ATOM 243 O LEU A 19 19.800 23.300 25.271 1.00 0.00 O ATOM 244 CB LEU A 19 20.605 24.105 28.577 1.00 0.00 C ATOM 245 CG LEU A 19 20.586 22.653 29.109 1.00 0.00 C ATOM 246 CD1 LEU A 19 19.497 22.444 30.163 1.00 0.00 C ATOM 247 CD2 LEU A 19 20.399 21.589 28.037 1.00 0.00 C ATOM 0 H LEU A 19 18.146 23.203 27.146 1.00 0.00 H new ATOM 0 HA LEU A 19 19.783 25.612 27.307 1.00 0.00 H new ATOM 0 HB2 LEU A 19 21.643 24.346 28.349 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.302 24.749 29.402 1.00 0.00 H new ATOM 0 HG LEU A 19 21.578 22.529 29.543 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.519 21.411 30.509 1.00 0.00 H new ATOM 0 HD12 LEU A 19 19.673 23.113 31.005 1.00 0.00 H new ATOM 0 HD13 LEU A 19 18.522 22.659 29.726 1.00 0.00 H new ATOM 0 HD21 LEU A 19 20.398 20.602 28.500 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.450 21.751 27.525 1.00 0.00 H new ATOM 0 HD23 LEU A 19 21.215 21.651 27.317 1.00 0.00 H new ATOM 259 N LEU A 20 21.578 24.584 25.654 1.00 0.00 N ATOM 260 CA LEU A 20 22.212 24.329 24.351 1.00 0.00 C ATOM 261 C LEU A 20 23.027 23.023 24.351 1.00 0.00 C ATOM 262 O LEU A 20 23.975 22.877 25.124 1.00 0.00 O ATOM 263 CB LEU A 20 23.066 25.553 23.935 1.00 0.00 C ATOM 264 CG LEU A 20 22.768 26.083 22.524 1.00 0.00 C ATOM 265 CD1 LEU A 20 23.538 27.379 22.279 1.00 0.00 C ATOM 266 CD2 LEU A 20 23.141 25.087 21.432 1.00 0.00 C ATOM 0 H LEU A 20 22.132 25.184 26.266 1.00 0.00 H new ATOM 0 HA LEU A 20 21.428 24.190 23.606 1.00 0.00 H new ATOM 0 HB2 LEU A 20 22.903 26.356 24.654 1.00 0.00 H new ATOM 0 HB3 LEU A 20 24.120 25.282 23.993 1.00 0.00 H new ATOM 0 HG LEU A 20 21.693 26.254 22.477 1.00 0.00 H new ATOM 0 HD11 LEU A 20 23.321 27.747 21.276 1.00 0.00 H new ATOM 0 HD12 LEU A 20 23.236 28.126 23.013 1.00 0.00 H new ATOM 0 HD13 LEU A 20 24.607 27.190 22.372 1.00 0.00 H new ATOM 0 HD21 LEU A 20 22.909 25.513 20.456 1.00 0.00 H new ATOM 0 HD22 LEU A 20 24.207 24.868 21.488 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.574 24.167 21.570 1.00 0.00 H new ATOM 278 N GLY A 21 22.692 22.082 23.464 1.00 0.00 N ATOM 279 CA GLY A 21 23.509 20.889 23.211 1.00 0.00 C ATOM 280 C GLY A 21 24.743 21.214 22.371 1.00 0.00 C ATOM 281 O GLY A 21 24.601 21.685 21.245 1.00 0.00 O ATOM 0 H GLY A 21 21.844 22.125 22.899 1.00 0.00 H new ATOM 0 HA2 GLY A 21 23.820 20.453 24.161 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.907 20.139 22.698 1.00 0.00 H new ATOM 285 N LYS A 22 25.946 20.972 22.908 1.00 0.00 N ATOM 286 CA LYS A 22 27.231 21.351 22.287 1.00 0.00 C ATOM 287 C LYS A 22 28.268 20.218 22.271 1.00 0.00 C ATOM 288 O LYS A 22 29.049 20.032 23.207 1.00 0.00 O ATOM 289 CB LYS A 22 27.760 22.645 22.939 1.00 0.00 C ATOM 290 CG LYS A 22 26.917 23.855 22.497 1.00 0.00 C ATOM 291 CD LYS A 22 27.577 25.226 22.719 1.00 0.00 C ATOM 292 CE LYS A 22 28.940 25.430 22.037 1.00 0.00 C ATOM 293 NZ LYS A 22 28.938 25.076 20.595 1.00 0.00 N ATOM 0 H LYS A 22 26.060 20.498 23.804 1.00 0.00 H new ATOM 0 HA LYS A 22 27.044 21.548 21.231 1.00 0.00 H new ATOM 0 HB2 LYS A 22 27.730 22.551 24.025 1.00 0.00 H new ATOM 0 HB3 LYS A 22 28.803 22.800 22.661 1.00 0.00 H new ATOM 0 HG2 LYS A 22 26.684 23.748 21.437 1.00 0.00 H new ATOM 0 HG3 LYS A 22 25.969 23.834 23.035 1.00 0.00 H new ATOM 0 HD2 LYS A 22 26.895 25.998 22.364 1.00 0.00 H new ATOM 0 HD3 LYS A 22 27.702 25.379 23.791 1.00 0.00 H new ATOM 0 HE2 LYS A 22 29.240 26.472 22.147 1.00 0.00 H new ATOM 0 HE3 LYS A 22 29.689 24.827 22.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 29.881 25.252 20.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 28.697 24.070 20.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 28.235 25.657 20.096 1.00 0.00 H new ATOM 307 N CYS A 23 28.302 19.496 21.151 1.00 0.00 N ATOM 308 CA CYS A 23 29.279 18.451 20.827 1.00 0.00 C ATOM 309 C CYS A 23 30.449 18.951 19.960 1.00 0.00 C ATOM 310 O CYS A 23 30.307 19.904 19.191 1.00 0.00 O ATOM 311 CB CYS A 23 28.554 17.297 20.119 1.00 0.00 C ATOM 312 SG CYS A 23 27.622 17.789 18.640 1.00 0.00 S ATOM 0 H CYS A 23 27.617 19.629 20.407 1.00 0.00 H new ATOM 0 HA CYS A 23 29.721 18.117 21.766 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.288 16.542 19.836 1.00 0.00 H new ATOM 0 HB3 CYS A 23 27.869 16.827 20.825 1.00 0.00 H new ATOM 317 N ILE A 24 31.590 18.260 20.051 1.00 0.00 N ATOM 318 CA ILE A 24 32.769 18.375 19.162 1.00 0.00 C ATOM 319 C ILE A 24 33.342 16.988 18.821 1.00 0.00 C ATOM 320 O ILE A 24 33.590 16.692 17.653 1.00 0.00 O ATOM 321 CB ILE A 24 33.840 19.311 19.792 1.00 0.00 C ATOM 322 CG1 ILE A 24 33.336 20.769 19.691 1.00 0.00 C ATOM 323 CG2 ILE A 24 35.229 19.142 19.142 1.00 0.00 C ATOM 324 CD1 ILE A 24 34.343 21.874 20.038 1.00 0.00 C ATOM 0 H ILE A 24 31.732 17.565 20.784 1.00 0.00 H new ATOM 0 HA ILE A 24 32.452 18.827 18.222 1.00 0.00 H new ATOM 0 HB ILE A 24 33.974 19.039 20.839 1.00 0.00 H new ATOM 0 HG12 ILE A 24 32.984 20.937 18.673 1.00 0.00 H new ATOM 0 HG13 ILE A 24 32.473 20.877 20.348 1.00 0.00 H new ATOM 0 HG21 ILE A 24 35.939 19.818 19.619 1.00 0.00 H new ATOM 0 HG22 ILE A 24 35.567 18.113 19.268 1.00 0.00 H new ATOM 0 HG23 ILE A 24 35.164 19.375 18.079 1.00 0.00 H new ATOM 0 HD11 ILE A 24 33.867 22.848 19.928 1.00 0.00 H new ATOM 0 HD12 ILE A 24 34.680 21.749 21.067 1.00 0.00 H new ATOM 0 HD13 ILE A 24 35.199 21.811 19.366 1.00 0.00 H new ATOM 336 N GLY A 25 33.500 16.115 19.819 1.00 0.00 N ATOM 337 CA GLY A 25 33.919 14.713 19.681 1.00 0.00 C ATOM 338 C GLY A 25 32.735 13.743 19.624 1.00 0.00 C ATOM 339 O GLY A 25 32.803 12.640 20.171 1.00 0.00 O ATOM 0 H GLY A 25 33.332 16.376 20.791 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.516 14.604 18.775 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.561 14.446 20.520 1.00 0.00 H new ATOM 343 N GLU A 26 31.631 14.188 19.015 1.00 0.00 N ATOM 344 CA GLU A 26 30.305 13.553 19.000 1.00 0.00 C ATOM 345 C GLU A 26 29.666 13.313 20.384 1.00 0.00 C ATOM 346 O GLU A 26 28.790 12.461 20.527 1.00 0.00 O ATOM 347 CB GLU A 26 30.298 12.301 18.113 1.00 0.00 C ATOM 348 CG GLU A 26 30.867 12.530 16.710 1.00 0.00 C ATOM 349 CD GLU A 26 30.373 11.423 15.785 1.00 0.00 C ATOM 350 OE1 GLU A 26 31.010 10.347 15.695 1.00 0.00 O ATOM 351 OE2 GLU A 26 29.281 11.584 15.188 1.00 0.00 O ATOM 0 H GLU A 26 31.638 15.059 18.484 1.00 0.00 H new ATOM 0 HA GLU A 26 29.643 14.292 18.549 1.00 0.00 H new ATOM 0 HB2 GLU A 26 30.874 11.517 18.604 1.00 0.00 H new ATOM 0 HB3 GLU A 26 29.275 11.937 18.024 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.555 13.503 16.332 1.00 0.00 H new ATOM 0 HG3 GLU A 26 31.957 12.535 16.742 1.00 0.00 H new ATOM 358 N GLU A 27 30.071 14.060 21.412 1.00 0.00 N ATOM 359 CA GLU A 27 29.487 14.008 22.757 1.00 0.00 C ATOM 360 C GLU A 27 28.539 15.183 22.996 1.00 0.00 C ATOM 361 O GLU A 27 28.950 16.314 23.244 1.00 0.00 O ATOM 362 CB GLU A 27 30.557 13.905 23.854 1.00 0.00 C ATOM 363 CG GLU A 27 31.970 14.402 23.536 1.00 0.00 C ATOM 364 CD GLU A 27 32.111 15.887 23.164 1.00 0.00 C ATOM 365 OE1 GLU A 27 31.805 16.260 22.007 1.00 0.00 O ATOM 366 OE2 GLU A 27 32.646 16.677 23.982 1.00 0.00 O ATOM 0 H GLU A 27 30.832 14.735 21.333 1.00 0.00 H new ATOM 0 HA GLU A 27 28.898 13.093 22.814 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.198 14.457 24.722 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.631 12.858 24.150 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.603 14.206 24.402 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.363 13.806 22.713 1.00 0.00 H new ATOM 373 N CYS A 28 27.243 14.897 22.937 1.00 0.00 N ATOM 374 CA CYS A 28 26.164 15.887 23.048 1.00 0.00 C ATOM 375 C CYS A 28 25.852 16.244 24.520 1.00 0.00 C ATOM 376 O CYS A 28 24.720 16.124 24.997 1.00 0.00 O ATOM 377 CB CYS A 28 24.952 15.442 22.208 1.00 0.00 C ATOM 378 SG CYS A 28 23.672 16.708 21.964 1.00 0.00 S ATOM 0 H CYS A 28 26.899 13.946 22.807 1.00 0.00 H new ATOM 0 HA CYS A 28 26.492 16.834 22.620 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.308 15.115 21.231 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.497 14.576 22.687 1.00 0.00 H new ATOM 383 N LYS A 29 26.901 16.681 25.228 1.00 0.00 N ATOM 384 CA LYS A 29 26.860 17.408 26.502 1.00 0.00 C ATOM 385 C LYS A 29 26.268 18.802 26.285 1.00 0.00 C ATOM 386 O LYS A 29 26.349 19.341 25.178 1.00 0.00 O ATOM 387 CB LYS A 29 28.290 17.488 27.078 1.00 0.00 C ATOM 388 CG LYS A 29 29.209 18.406 26.245 1.00 0.00 C ATOM 389 CD LYS A 29 30.684 18.279 26.637 1.00 0.00 C ATOM 390 CE LYS A 29 31.565 19.316 25.930 1.00 0.00 C ATOM 391 NZ LYS A 29 31.531 19.192 24.454 1.00 0.00 N ATOM 0 H LYS A 29 27.857 16.527 24.908 1.00 0.00 H new ATOM 0 HA LYS A 29 26.224 16.884 27.216 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.246 17.856 28.103 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.720 16.487 27.117 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.096 18.164 25.188 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.892 19.441 26.371 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.782 18.397 27.716 1.00 0.00 H new ATOM 0 HD3 LYS A 29 31.038 17.277 26.392 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.238 20.316 26.213 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.593 19.207 26.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.244 19.824 24.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.738 18.209 24.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.587 19.456 24.105 1.00 0.00 H new ATOM 405 N CYS A 30 25.714 19.413 27.327 1.00 0.00 N ATOM 406 CA CYS A 30 24.985 20.665 27.207 1.00 0.00 C ATOM 407 C CYS A 30 25.418 21.718 28.244 1.00 0.00 C ATOM 408 O CYS A 30 25.938 21.398 29.318 1.00 0.00 O ATOM 409 CB CYS A 30 23.485 20.354 27.214 1.00 0.00 C ATOM 410 SG CYS A 30 22.990 18.935 26.178 1.00 0.00 S ATOM 0 H CYS A 30 25.759 19.051 28.279 1.00 0.00 H new ATOM 0 HA CYS A 30 25.230 21.140 26.257 1.00 0.00 H new ATOM 0 HB2 CYS A 30 23.173 20.162 28.241 1.00 0.00 H new ATOM 0 HB3 CYS A 30 22.944 21.238 26.877 1.00 0.00 H new ATOM 415 N VAL A 31 25.245 22.992 27.886 1.00 0.00 N ATOM 416 CA VAL A 31 25.762 24.170 28.620 1.00 0.00 C ATOM 417 C VAL A 31 24.740 24.733 29.628 1.00 0.00 C ATOM 418 O VAL A 31 23.604 24.266 29.656 1.00 0.00 O ATOM 419 CB VAL A 31 26.238 25.244 27.619 1.00 0.00 C ATOM 420 CG1 VAL A 31 27.327 24.695 26.692 1.00 0.00 C ATOM 421 CG2 VAL A 31 25.092 25.794 26.764 1.00 0.00 C ATOM 0 H VAL A 31 24.724 23.251 27.048 1.00 0.00 H new ATOM 0 HA VAL A 31 26.616 23.847 29.215 1.00 0.00 H new ATOM 0 HB VAL A 31 26.642 26.058 28.221 1.00 0.00 H new ATOM 0 HG11 VAL A 31 27.642 25.475 25.999 1.00 0.00 H new ATOM 0 HG12 VAL A 31 28.182 24.371 27.286 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.934 23.847 26.131 1.00 0.00 H new ATOM 0 HG21 VAL A 31 25.479 26.546 26.077 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.640 24.981 26.196 1.00 0.00 H new ATOM 0 HG23 VAL A 31 24.340 26.247 27.411 1.00 0.00 H new ATOM 431 N PRO A 32 25.073 25.730 30.478 1.00 0.00 N ATOM 432 CA PRO A 32 24.112 26.326 31.420 1.00 0.00 C ATOM 433 C PRO A 32 23.041 27.257 30.808 1.00 0.00 C ATOM 434 O PRO A 32 22.290 27.881 31.569 1.00 0.00 O ATOM 435 CB PRO A 32 24.961 27.074 32.460 1.00 0.00 C ATOM 436 CG PRO A 32 26.326 26.397 32.372 1.00 0.00 C ATOM 437 CD PRO A 32 26.426 26.084 30.881 1.00 0.00 C ATOM 0 HA PRO A 32 23.510 25.522 31.842 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.027 28.138 32.232 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.536 26.988 33.460 1.00 0.00 H new ATOM 0 HG2 PRO A 32 27.130 27.053 32.707 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.375 25.496 32.983 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.792 26.944 30.321 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.120 25.264 30.696 1.00 0.00 H new ATOM 445 N TYR A 33 22.976 27.415 29.478 1.00 0.00 N ATOM 446 CA TYR A 33 22.244 28.502 28.802 1.00 0.00 C ATOM 447 C TYR A 33 21.396 28.106 27.588 1.00 0.00 C ATOM 448 O TYR A 33 21.749 27.181 26.829 1.00 0.00 O ATOM 449 CB TYR A 33 23.217 29.658 28.508 1.00 0.00 C ATOM 450 CG TYR A 33 24.391 29.347 27.594 1.00 0.00 C ATOM 451 CD1 TYR A 33 24.249 29.476 26.199 1.00 0.00 C ATOM 452 CD2 TYR A 33 25.645 28.995 28.135 1.00 0.00 C ATOM 453 CE1 TYR A 33 25.347 29.240 25.348 1.00 0.00 C ATOM 454 CE2 TYR A 33 26.747 28.760 27.286 1.00 0.00 C ATOM 455 CZ TYR A 33 26.597 28.871 25.887 1.00 0.00 C ATOM 456 OH TYR A 33 27.635 28.612 25.047 1.00 0.00 O ATOM 457 OXT TYR A 33 20.342 28.759 27.400 1.00 0.00 O ATOM 0 H TYR A 33 23.439 26.780 28.828 1.00 0.00 H new ATOM 0 HA TYR A 33 21.476 28.829 29.503 1.00 0.00 H new ATOM 0 HB2 TYR A 33 22.649 30.476 28.066 1.00 0.00 H new ATOM 0 HB3 TYR A 33 23.612 30.020 29.457 1.00 0.00 H new ATOM 0 HD1 TYR A 33 23.294 29.757 25.779 1.00 0.00 H new ATOM 0 HD2 TYR A 33 25.762 28.905 29.205 1.00 0.00 H new ATOM 0 HE1 TYR A 33 25.231 29.342 24.279 1.00 0.00 H new ATOM 0 HE2 TYR A 33 27.706 28.495 27.707 1.00 0.00 H new ATOM 0 HH TYR A 33 28.428 28.372 25.571 1.00 0.00 H new TER 467 TYR A 33