USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 CYS N :NH3+ -119:sc= 0.0413 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00124 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot -140:sc= -0.434 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -11.399 5.168 -3.858 1.00 0.00 N ATOM 2 CA CYS A 1 -10.742 3.918 -3.392 1.00 0.00 C ATOM 3 C CYS A 1 -9.632 3.498 -4.359 1.00 0.00 C ATOM 4 O CYS A 1 -9.628 3.907 -5.526 1.00 0.00 O ATOM 5 CB CYS A 1 -11.783 2.802 -3.255 1.00 0.00 C ATOM 6 SG CYS A 1 -11.367 1.542 -2.003 1.00 0.00 S ATOM 0 H1 CYS A 1 -11.276 5.912 -3.142 1.00 0.00 H new ATOM 0 H2 CYS A 1 -10.968 5.474 -4.753 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.414 4.993 -4.005 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.291 4.103 -2.417 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -12.745 3.247 -3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -11.904 2.312 -4.221 1.00 0.00 H new ATOM 13 N VAL A 2 -8.696 2.678 -3.863 1.00 0.00 N ATOM 14 CA VAL A 2 -7.564 2.197 -4.661 1.00 0.00 C ATOM 15 C VAL A 2 -7.452 0.674 -4.514 1.00 0.00 C ATOM 16 O VAL A 2 -6.729 0.162 -3.651 1.00 0.00 O ATOM 17 CB VAL A 2 -6.215 2.887 -4.258 1.00 0.00 C ATOM 18 CG1 VAL A 2 -5.111 2.585 -5.272 1.00 0.00 C ATOM 19 CG2 VAL A 2 -6.376 4.399 -4.112 1.00 0.00 C ATOM 0 H VAL A 2 -8.703 2.332 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.751 2.458 -5.703 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.929 2.474 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.189 3.078 -4.964 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.948 1.508 -5.322 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.408 2.953 -6.254 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.420 4.841 -3.832 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.708 4.823 -5.060 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.115 4.613 -3.340 1.00 0.00 H new ATOM 29 N SER A 3 -8.206 -0.036 -5.360 1.00 0.00 N ATOM 30 CA SER A 3 -8.245 -1.510 -5.369 1.00 0.00 C ATOM 31 C SER A 3 -6.859 -2.142 -5.577 1.00 0.00 C ATOM 32 O SER A 3 -6.492 -3.078 -4.860 1.00 0.00 O ATOM 33 CB SER A 3 -9.212 -2.001 -6.452 1.00 0.00 C ATOM 34 OG SER A 3 -8.881 -1.460 -7.720 1.00 0.00 O ATOM 0 H SER A 3 -8.810 0.393 -6.062 1.00 0.00 H new ATOM 0 HA SER A 3 -8.594 -1.825 -4.386 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.185 -3.090 -6.500 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.231 -1.718 -6.188 1.00 0.00 H new ATOM 0 HG SER A 3 -9.513 -1.791 -8.392 1.00 0.00 H new ATOM 40 N SER A 4 -6.102 -1.625 -6.556 1.00 0.00 N ATOM 41 CA SER A 4 -4.762 -2.139 -6.857 1.00 0.00 C ATOM 42 C SER A 4 -3.783 -1.004 -7.143 1.00 0.00 C ATOM 43 O SER A 4 -4.179 0.057 -7.637 1.00 0.00 O ATOM 44 CB SER A 4 -4.810 -3.096 -8.053 1.00 0.00 C ATOM 45 OG SER A 4 -5.698 -4.173 -7.809 1.00 0.00 O ATOM 0 H SER A 4 -6.397 -0.851 -7.152 1.00 0.00 H new ATOM 0 HA SER A 4 -4.412 -2.681 -5.978 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.127 -2.554 -8.944 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.811 -3.483 -8.254 1.00 0.00 H new ATOM 0 HG SER A 4 -5.712 -4.768 -8.587 1.00 0.00 H new ATOM 51 N GLY A 5 -2.506 -1.244 -6.827 1.00 0.00 N ATOM 52 CA GLY A 5 -1.464 -0.249 -7.049 1.00 0.00 C ATOM 53 C GLY A 5 -0.808 0.205 -5.759 1.00 0.00 C ATOM 54 O GLY A 5 -1.026 -0.394 -4.701 1.00 0.00 O ATOM 0 H GLY A 5 -2.175 -2.118 -6.418 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.705 -0.665 -7.712 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.893 0.614 -7.558 1.00 0.00 H new ATOM 58 N ILE A 6 0.001 1.268 -5.850 1.00 0.00 N ATOM 59 CA ILE A 6 0.699 1.823 -4.685 1.00 0.00 C ATOM 60 C ILE A 6 -0.108 2.973 -4.081 1.00 0.00 C ATOM 61 O ILE A 6 -0.762 3.734 -4.799 1.00 0.00 O ATOM 62 CB ILE A 6 2.150 2.304 -5.042 1.00 0.00 C ATOM 63 CG1 ILE A 6 3.025 1.137 -5.582 1.00 0.00 C ATOM 64 CG2 ILE A 6 2.841 2.993 -3.851 1.00 0.00 C ATOM 65 CD1 ILE A 6 3.190 -0.061 -4.645 1.00 0.00 C ATOM 0 H ILE A 6 0.188 1.762 -6.722 1.00 0.00 H new ATOM 0 HA ILE A 6 0.792 1.024 -3.949 1.00 0.00 H new ATOM 0 HB ILE A 6 2.044 3.044 -5.836 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.590 0.785 -6.518 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.014 1.529 -5.818 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.842 3.309 -4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.260 3.864 -3.547 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.911 2.295 -3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.818 -0.813 -5.123 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.658 0.265 -3.716 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.212 -0.490 -4.427 1.00 0.00 H new ATOM 77 N VAL A 7 -0.043 3.072 -2.755 1.00 0.00 N ATOM 78 CA VAL A 7 -0.749 4.116 -2.012 1.00 0.00 C ATOM 79 C VAL A 7 0.123 4.679 -0.891 1.00 0.00 C ATOM 80 O VAL A 7 0.950 3.963 -0.323 1.00 0.00 O ATOM 81 CB VAL A 7 -2.101 3.613 -1.415 1.00 0.00 C ATOM 82 CG1 VAL A 7 -3.147 3.473 -2.509 1.00 0.00 C ATOM 83 CG2 VAL A 7 -1.949 2.289 -0.655 1.00 0.00 C ATOM 0 H VAL A 7 0.496 2.436 -2.168 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.970 4.905 -2.731 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.429 4.363 -0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.083 3.121 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.308 4.441 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.801 2.756 -3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.918 1.983 -0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.575 1.522 -1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.247 2.420 0.168 1.00 0.00 H new ATOM 93 N ASP A 8 -0.063 5.965 -0.597 1.00 0.00 N ATOM 94 CA ASP A 8 0.677 6.636 0.475 1.00 0.00 C ATOM 95 C ASP A 8 -0.133 6.589 1.778 1.00 0.00 C ATOM 96 O ASP A 8 0.160 7.308 2.743 1.00 0.00 O ATOM 97 CB ASP A 8 0.986 8.088 0.081 1.00 0.00 C ATOM 98 CG ASP A 8 2.020 8.187 -1.025 1.00 0.00 C ATOM 99 OD1 ASP A 8 1.623 8.195 -2.210 1.00 0.00 O ATOM 100 OD2 ASP A 8 3.225 8.257 -0.706 1.00 0.00 O ATOM 0 H ASP A 8 -0.723 6.567 -1.088 1.00 0.00 H new ATOM 0 HA ASP A 8 1.622 6.117 0.633 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.066 8.576 -0.242 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.344 8.630 0.957 1.00 0.00 H new ATOM 105 N ALA A 9 -1.146 5.707 1.791 1.00 0.00 N ATOM 106 CA ALA A 9 -2.042 5.539 2.940 1.00 0.00 C ATOM 107 C ALA A 9 -2.380 4.056 3.178 1.00 0.00 C ATOM 108 O ALA A 9 -1.734 3.166 2.615 1.00 0.00 O ATOM 109 CB ALA A 9 -3.311 6.364 2.722 1.00 0.00 C ATOM 0 H ALA A 9 -1.364 5.093 1.006 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.533 5.898 3.835 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.977 6.239 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.047 7.417 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.814 6.025 1.817 1.00 0.00 H new ATOM 115 N CYS A 10 -3.398 3.807 4.022 1.00 0.00 N ATOM 116 CA CYS A 10 -3.853 2.453 4.369 1.00 0.00 C ATOM 117 C CYS A 10 -5.352 2.462 4.656 1.00 0.00 C ATOM 118 O CYS A 10 -6.073 1.537 4.268 1.00 0.00 O ATOM 119 CB CYS A 10 -3.097 1.909 5.589 1.00 0.00 C ATOM 120 SG CYS A 10 -1.388 1.381 5.237 1.00 0.00 S ATOM 0 H CYS A 10 -3.929 4.545 4.484 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.648 1.802 3.519 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.076 2.678 6.361 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.650 1.063 5.997 1.00 0.00 H new ATOM 125 N SER A 11 -5.811 3.522 5.345 1.00 0.00 N ATOM 126 CA SER A 11 -7.226 3.696 5.688 1.00 0.00 C ATOM 127 C SER A 11 -8.005 4.301 4.515 1.00 0.00 C ATOM 128 O SER A 11 -9.231 4.175 4.442 1.00 0.00 O ATOM 129 CB SER A 11 -7.367 4.585 6.928 1.00 0.00 C ATOM 130 OG SER A 11 -6.683 5.816 6.759 1.00 0.00 O ATOM 0 H SER A 11 -5.211 4.277 5.677 1.00 0.00 H new ATOM 0 HA SER A 11 -7.644 2.713 5.906 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.422 4.776 7.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.971 4.063 7.799 1.00 0.00 H new ATOM 0 HG SER A 11 -6.791 6.364 7.564 1.00 0.00 H new ATOM 136 N GLU A 12 -7.271 4.959 3.605 1.00 0.00 N ATOM 137 CA GLU A 12 -7.858 5.579 2.411 1.00 0.00 C ATOM 138 C GLU A 12 -7.928 4.576 1.257 1.00 0.00 C ATOM 139 O GLU A 12 -8.777 4.704 0.370 1.00 0.00 O ATOM 140 CB GLU A 12 -7.049 6.809 1.987 1.00 0.00 C ATOM 141 CG GLU A 12 -7.232 8.012 2.901 1.00 0.00 C ATOM 142 CD GLU A 12 -6.416 9.210 2.459 1.00 0.00 C ATOM 143 OE1 GLU A 12 -5.252 9.330 2.898 1.00 0.00 O ATOM 144 OE2 GLU A 12 -6.939 10.029 1.674 1.00 0.00 O ATOM 0 H GLU A 12 -6.260 5.075 3.676 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.871 5.895 2.661 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -5.992 6.544 1.958 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.335 7.088 0.973 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.287 8.286 2.928 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.947 7.738 3.917 1.00 0.00 H new ATOM 151 N CYS A 13 -7.026 3.575 1.281 1.00 0.00 N ATOM 152 CA CYS A 13 -6.987 2.524 0.251 1.00 0.00 C ATOM 153 C CYS A 13 -8.097 1.490 0.496 1.00 0.00 C ATOM 154 O CYS A 13 -8.714 1.480 1.566 1.00 0.00 O ATOM 155 CB CYS A 13 -5.613 1.838 0.239 1.00 0.00 C ATOM 156 SG CYS A 13 -5.236 0.962 -1.318 1.00 0.00 S ATOM 0 H CYS A 13 -6.314 3.474 2.005 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.154 2.987 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.842 2.588 0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.565 1.128 1.065 1.00 0.00 H new ATOM 161 N CYS A 14 -8.344 0.619 -0.498 1.00 0.00 N ATOM 162 CA CYS A 14 -9.386 -0.418 -0.397 1.00 0.00 C ATOM 163 C CYS A 14 -8.997 -1.551 0.571 1.00 0.00 C ATOM 164 O CYS A 14 -9.829 -2.407 0.893 1.00 0.00 O ATOM 165 CB CYS A 14 -9.680 -1.006 -1.781 1.00 0.00 C ATOM 166 SG CYS A 14 -10.246 0.198 -3.031 1.00 0.00 S ATOM 0 H CYS A 14 -7.835 0.613 -1.382 1.00 0.00 H new ATOM 0 HA CYS A 14 -10.278 0.065 0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.778 -1.493 -2.151 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.440 -1.781 -1.675 1.00 0.00 H new ATOM 171 N GLU A 15 -7.739 -1.543 1.033 1.00 0.00 N ATOM 172 CA GLU A 15 -7.237 -2.558 1.959 1.00 0.00 C ATOM 173 C GLU A 15 -6.901 -1.926 3.334 1.00 0.00 C ATOM 174 O GLU A 15 -5.727 -1.673 3.635 1.00 0.00 O ATOM 175 CB GLU A 15 -6.008 -3.253 1.346 1.00 0.00 C ATOM 176 CG GLU A 15 -5.811 -4.691 1.808 1.00 0.00 C ATOM 177 CD GLU A 15 -4.753 -5.423 1.002 1.00 0.00 C ATOM 178 OE1 GLU A 15 -3.561 -5.063 1.116 1.00 0.00 O ATOM 179 OE2 GLU A 15 -5.116 -6.357 0.258 1.00 0.00 O ATOM 0 H GLU A 15 -7.049 -0.838 0.776 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.011 -3.307 2.125 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.102 -3.241 0.260 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.117 -2.677 1.595 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -5.528 -4.695 2.861 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.757 -5.227 1.730 1.00 0.00 H new ATOM 186 N PRO A 16 -7.934 -1.636 4.185 1.00 0.00 N ATOM 187 CA PRO A 16 -7.734 -1.032 5.513 1.00 0.00 C ATOM 188 C PRO A 16 -7.474 -2.058 6.627 1.00 0.00 C ATOM 189 O PRO A 16 -6.964 -1.700 7.693 1.00 0.00 O ATOM 190 CB PRO A 16 -9.065 -0.302 5.776 1.00 0.00 C ATOM 191 CG PRO A 16 -9.988 -0.659 4.644 1.00 0.00 C ATOM 192 CD PRO A 16 -9.373 -1.830 3.929 1.00 0.00 C ATOM 0 HA PRO A 16 -6.853 -0.391 5.520 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -9.490 -0.607 6.732 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.912 0.776 5.824 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.979 -0.914 5.020 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -10.112 0.185 3.966 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -9.731 -2.781 4.323 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.601 -1.821 2.863 1.00 0.00 H new ATOM 200 N ASP A 17 -7.828 -3.325 6.370 1.00 0.00 N ATOM 201 CA ASP A 17 -7.655 -4.406 7.352 1.00 0.00 C ATOM 202 C ASP A 17 -6.254 -5.022 7.296 1.00 0.00 C ATOM 203 O ASP A 17 -5.675 -5.344 8.338 1.00 0.00 O ATOM 204 CB ASP A 17 -8.708 -5.497 7.131 1.00 0.00 C ATOM 205 CG ASP A 17 -10.107 -5.047 7.511 1.00 0.00 C ATOM 206 OD1 ASP A 17 -10.816 -4.509 6.633 1.00 0.00 O ATOM 207 OD2 ASP A 17 -10.492 -5.232 8.684 1.00 0.00 O ATOM 0 H ASP A 17 -8.238 -3.628 5.486 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.783 -3.964 8.340 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.700 -5.797 6.083 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.442 -6.377 7.717 1.00 0.00 H new ATOM 212 N LYS A 18 -5.717 -5.183 6.079 1.00 0.00 N ATOM 213 CA LYS A 18 -4.388 -5.766 5.886 1.00 0.00 C ATOM 214 C LYS A 18 -3.556 -4.910 4.926 1.00 0.00 C ATOM 215 O LYS A 18 -3.467 -5.193 3.725 1.00 0.00 O ATOM 216 CB LYS A 18 -4.498 -7.212 5.373 1.00 0.00 C ATOM 217 CG LYS A 18 -4.989 -8.203 6.419 1.00 0.00 C ATOM 218 CD LYS A 18 -5.076 -9.613 5.852 1.00 0.00 C ATOM 219 CE LYS A 18 -5.576 -10.609 6.889 1.00 0.00 C ATOM 220 NZ LYS A 18 -7.034 -10.460 7.157 1.00 0.00 N ATOM 0 H LYS A 18 -6.186 -4.916 5.213 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.880 -5.786 6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.176 -7.234 4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.521 -7.534 5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.314 -8.195 7.275 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.969 -7.895 6.783 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.745 -9.618 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.094 -9.922 5.495 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -5.374 -11.623 6.543 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.022 -10.473 7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.329 -11.158 7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.226 -9.501 7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.566 -10.616 6.277 1.00 0.00 H new ATOM 234 N CYS A 19 -2.965 -3.845 5.473 1.00 0.00 N ATOM 235 CA CYS A 19 -2.131 -2.929 4.696 1.00 0.00 C ATOM 236 C CYS A 19 -0.650 -3.246 4.892 1.00 0.00 C ATOM 237 O CYS A 19 -0.159 -3.283 6.026 1.00 0.00 O ATOM 238 CB CYS A 19 -2.418 -1.478 5.095 1.00 0.00 C ATOM 239 SG CYS A 19 -1.614 -0.238 4.029 1.00 0.00 S ATOM 0 H CYS A 19 -3.051 -3.596 6.458 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.374 -3.059 3.641 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.495 -1.314 5.076 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.091 -1.324 6.123 1.00 0.00 H new ATOM 244 N ILE A 20 0.051 -3.479 3.777 1.00 0.00 N ATOM 245 CA ILE A 20 1.486 -3.796 3.803 1.00 0.00 C ATOM 246 C ILE A 20 2.304 -2.533 3.519 1.00 0.00 C ATOM 247 O ILE A 20 1.836 -1.624 2.827 1.00 0.00 O ATOM 248 CB ILE A 20 1.874 -4.905 2.775 1.00 0.00 C ATOM 249 CG1 ILE A 20 0.777 -5.978 2.663 1.00 0.00 C ATOM 250 CG2 ILE A 20 3.200 -5.563 3.170 1.00 0.00 C ATOM 251 CD1 ILE A 20 0.525 -6.452 1.245 1.00 0.00 C ATOM 0 H ILE A 20 -0.353 -3.454 2.841 1.00 0.00 H new ATOM 0 HA ILE A 20 1.710 -4.178 4.799 1.00 0.00 H new ATOM 0 HB ILE A 20 1.985 -4.425 1.803 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.055 -6.834 3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.151 -5.579 3.073 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.455 -6.333 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.988 -4.810 3.192 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.102 -6.015 4.157 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.261 -7.207 1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.215 -5.608 0.629 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.440 -6.882 0.837 1.00 0.00 H new ATOM 263 N ILE A 21 3.527 -2.496 4.056 1.00 0.00 N ATOM 264 CA ILE A 21 4.422 -1.348 3.879 1.00 0.00 C ATOM 265 C ILE A 21 5.516 -1.681 2.854 1.00 0.00 C ATOM 266 O ILE A 21 6.463 -2.408 3.161 1.00 0.00 O ATOM 267 CB ILE A 21 5.074 -0.885 5.226 1.00 0.00 C ATOM 268 CG1 ILE A 21 4.056 -0.885 6.380 1.00 0.00 C ATOM 269 CG2 ILE A 21 5.680 0.511 5.090 1.00 0.00 C ATOM 270 CD1 ILE A 21 4.031 -2.176 7.173 1.00 0.00 C ATOM 0 H ILE A 21 3.921 -3.250 4.619 1.00 0.00 H new ATOM 0 HA ILE A 21 3.814 -0.522 3.511 1.00 0.00 H new ATOM 0 HB ILE A 21 5.863 -1.601 5.456 1.00 0.00 H new ATOM 0 HG12 ILE A 21 4.285 -0.060 7.054 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.061 -0.699 5.975 1.00 0.00 H new ATOM 0 HG21 ILE A 21 6.126 0.808 6.039 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.447 0.501 4.316 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.900 1.221 4.818 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.290 -2.100 7.968 1.00 0.00 H new ATOM 0 HD12 ILE A 21 3.771 -3.004 6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.014 -2.354 7.609 1.00 0.00 H new ATOM 282 N MET A 22 5.351 -1.126 1.632 1.00 0.00 N ATOM 283 CA MET A 22 6.279 -1.290 0.475 1.00 0.00 C ATOM 284 C MET A 22 6.711 -2.748 0.211 1.00 0.00 C ATOM 285 O MET A 22 7.095 -3.473 1.130 1.00 0.00 O ATOM 286 CB MET A 22 7.523 -0.363 0.596 1.00 0.00 C ATOM 287 CG MET A 22 8.451 -0.623 1.788 1.00 0.00 C ATOM 288 SD MET A 22 9.573 -2.010 1.516 1.00 0.00 S ATOM 289 CE MET A 22 10.459 -2.040 3.071 1.00 0.00 C ATOM 0 H MET A 22 4.550 -0.535 1.411 1.00 0.00 H new ATOM 0 HA MET A 22 5.696 -0.985 -0.394 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.108 -0.454 -0.319 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.176 0.669 0.651 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.034 0.275 1.990 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.848 -0.818 2.675 1.00 0.00 H new ATOM 0 HE1 MET A 22 11.191 -2.847 3.057 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.970 -1.088 3.217 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.756 -2.203 3.888 1.00 0.00 H new ATOM 299 N LEU A 23 6.656 -3.155 -1.063 1.00 0.00 N ATOM 300 CA LEU A 23 7.055 -4.508 -1.459 1.00 0.00 C ATOM 301 C LEU A 23 7.918 -4.496 -2.741 1.00 0.00 C ATOM 302 O LEU A 23 9.050 -4.988 -2.698 1.00 0.00 O ATOM 303 CB LEU A 23 5.818 -5.432 -1.614 1.00 0.00 C ATOM 304 CG LEU A 23 5.872 -6.452 -2.769 1.00 0.00 C ATOM 305 CD1 LEU A 23 6.460 -7.772 -2.292 1.00 0.00 C ATOM 306 CD2 LEU A 23 4.487 -6.663 -3.362 1.00 0.00 C ATOM 0 H LEU A 23 6.340 -2.567 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 23 7.675 -4.915 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.679 -5.978 -0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.937 -4.805 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 23 6.520 -6.052 -3.549 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.489 -8.478 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.471 -7.607 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.841 -8.178 -1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.546 -7.386 -4.176 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.814 -7.038 -2.591 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.107 -5.716 -3.745 1.00 0.00 H new ATOM 318 N PRO A 24 7.429 -3.945 -3.906 1.00 0.00 N ATOM 319 CA PRO A 24 8.207 -3.952 -5.147 1.00 0.00 C ATOM 320 C PRO A 24 9.166 -2.758 -5.272 1.00 0.00 C ATOM 321 O PRO A 24 9.623 -2.416 -6.371 1.00 0.00 O ATOM 322 CB PRO A 24 7.124 -3.908 -6.246 1.00 0.00 C ATOM 323 CG PRO A 24 5.810 -3.675 -5.551 1.00 0.00 C ATOM 324 CD PRO A 24 6.127 -3.284 -4.134 1.00 0.00 C ATOM 0 HA PRO A 24 8.861 -4.822 -5.205 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.330 -3.111 -6.961 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.104 -4.842 -6.807 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.243 -2.889 -6.051 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.196 -4.575 -5.575 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.194 -2.202 -4.016 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.366 -3.634 -3.436 1.00 0.00 H new ATOM 332 N THR A 25 9.477 -2.155 -4.126 1.00 0.00 N ATOM 333 CA THR A 25 10.365 -0.985 -4.056 1.00 0.00 C ATOM 334 C THR A 25 11.154 -0.968 -2.743 1.00 0.00 C ATOM 335 O THR A 25 10.781 -1.648 -1.780 1.00 0.00 O ATOM 336 CB THR A 25 9.576 0.340 -4.187 1.00 0.00 C ATOM 337 OG1 THR A 25 8.432 0.323 -3.327 1.00 0.00 O ATOM 338 CG2 THR A 25 9.136 0.587 -5.626 1.00 0.00 C ATOM 0 H THR A 25 9.124 -2.459 -3.219 1.00 0.00 H new ATOM 0 HA THR A 25 11.057 -1.068 -4.894 1.00 0.00 H new ATOM 0 HB THR A 25 10.240 1.152 -3.890 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.670 0.733 -3.788 1.00 0.00 H new ATOM 0 HG21 THR A 25 8.585 1.526 -5.682 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.013 0.643 -6.270 1.00 0.00 H new ATOM 0 HG23 THR A 25 8.495 -0.230 -5.956 1.00 0.00 H new ATOM 346 N TRP A 26 12.242 -0.183 -2.712 1.00 0.00 N ATOM 347 CA TRP A 26 13.106 -0.073 -1.520 1.00 0.00 C ATOM 348 C TRP A 26 12.621 0.991 -0.499 1.00 0.00 C ATOM 349 O TRP A 26 12.637 0.699 0.701 1.00 0.00 O ATOM 350 CB TRP A 26 14.581 0.187 -1.914 1.00 0.00 C ATOM 351 CG TRP A 26 14.766 1.024 -3.152 1.00 0.00 C ATOM 352 CD1 TRP A 26 14.419 0.675 -4.426 1.00 0.00 C ATOM 353 CD2 TRP A 26 15.344 2.336 -3.241 1.00 0.00 C ATOM 354 NE1 TRP A 26 14.705 1.691 -5.289 1.00 0.00 N ATOM 355 CE2 TRP A 26 15.287 2.720 -4.595 1.00 0.00 C ATOM 356 CE3 TRP A 26 15.895 3.228 -2.313 1.00 0.00 C ATOM 357 CZ2 TRP A 26 15.759 3.952 -5.042 1.00 0.00 C ATOM 358 CZ3 TRP A 26 16.366 4.449 -2.759 1.00 0.00 C ATOM 359 CH2 TRP A 26 16.295 4.801 -4.112 1.00 0.00 C ATOM 0 H TRP A 26 12.547 0.388 -3.500 1.00 0.00 H new ATOM 0 HA TRP A 26 13.038 -1.039 -1.019 1.00 0.00 H new ATOM 0 HB2 TRP A 26 15.083 0.679 -1.081 1.00 0.00 H new ATOM 0 HB3 TRP A 26 15.077 -0.772 -2.063 1.00 0.00 H new ATOM 0 HD1 TRP A 26 13.981 -0.271 -4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 26 14.516 1.686 -6.291 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.951 2.967 -1.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 15.704 4.227 -6.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 16.796 5.143 -2.052 1.00 0.00 H new ATOM 0 HH2 TRP A 26 16.671 5.763 -4.429 1.00 0.00 H new ATOM 370 N PRO A 27 12.181 2.234 -0.914 1.00 0.00 N ATOM 371 CA PRO A 27 11.718 3.268 0.042 1.00 0.00 C ATOM 372 C PRO A 27 10.329 2.947 0.640 1.00 0.00 C ATOM 373 O PRO A 27 9.661 2.029 0.153 1.00 0.00 O ATOM 374 CB PRO A 27 11.655 4.552 -0.812 1.00 0.00 C ATOM 375 CG PRO A 27 12.337 4.218 -2.094 1.00 0.00 C ATOM 376 CD PRO A 27 12.103 2.755 -2.293 1.00 0.00 C ATOM 0 HA PRO A 27 12.383 3.346 0.902 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.623 4.856 -0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 27 12.152 5.382 -0.309 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.927 4.798 -2.921 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.402 4.443 -2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.133 2.557 -2.749 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.857 2.307 -2.940 1.00 0.00 H new ATOM 384 N PRO A 28 9.862 3.686 1.706 1.00 0.00 N ATOM 385 CA PRO A 28 8.544 3.432 2.337 1.00 0.00 C ATOM 386 C PRO A 28 7.355 3.687 1.400 1.00 0.00 C ATOM 387 O PRO A 28 7.176 4.796 0.883 1.00 0.00 O ATOM 388 CB PRO A 28 8.506 4.410 3.523 1.00 0.00 C ATOM 389 CG PRO A 28 9.918 4.824 3.745 1.00 0.00 C ATOM 390 CD PRO A 28 10.564 4.800 2.392 1.00 0.00 C ATOM 0 HA PRO A 28 8.448 2.384 2.622 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.875 5.271 3.301 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.093 3.933 4.412 1.00 0.00 H new ATOM 0 HG2 PRO A 28 9.970 5.819 4.186 1.00 0.00 H new ATOM 0 HG3 PRO A 28 10.422 4.144 4.432 1.00 0.00 H new ATOM 0 HD2 PRO A 28 10.432 5.745 1.865 1.00 0.00 H new ATOM 0 HD3 PRO A 28 11.637 4.620 2.460 1.00 0.00 H new ATOM 398 N ARG A 29 6.561 2.629 1.183 1.00 0.00 N ATOM 399 CA ARG A 29 5.369 2.681 0.325 1.00 0.00 C ATOM 400 C ARG A 29 4.279 1.742 0.876 1.00 0.00 C ATOM 401 O ARG A 29 4.331 1.355 2.048 1.00 0.00 O ATOM 402 CB ARG A 29 5.723 2.329 -1.141 1.00 0.00 C ATOM 403 CG ARG A 29 6.351 3.480 -1.922 1.00 0.00 C ATOM 404 CD ARG A 29 7.868 3.386 -1.943 1.00 0.00 C ATOM 405 NE ARG A 29 8.483 4.593 -2.510 1.00 0.00 N ATOM 406 CZ ARG A 29 9.273 4.614 -3.594 1.00 0.00 C ATOM 407 NH1 ARG A 29 9.567 3.498 -4.258 1.00 0.00 N ATOM 408 NH2 ARG A 29 9.774 5.768 -4.015 1.00 0.00 N ATOM 0 H ARG A 29 6.727 1.712 1.598 1.00 0.00 H new ATOM 0 HA ARG A 29 4.981 3.700 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.411 1.483 -1.145 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.818 2.006 -1.655 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.972 3.475 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.052 4.428 -1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.236 3.233 -0.929 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.170 2.516 -2.526 1.00 0.00 H new ATOM 0 HE ARG A 29 8.296 5.481 -2.045 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.189 2.604 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.170 3.537 -5.080 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.558 6.631 -3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.376 5.793 -4.838 1.00 0.00 H new ATOM 422 N TYR A 30 3.288 1.393 0.033 1.00 0.00 N ATOM 423 CA TYR A 30 2.164 0.517 0.421 1.00 0.00 C ATOM 424 C TYR A 30 1.588 -0.177 -0.814 1.00 0.00 C ATOM 425 O TYR A 30 1.710 0.336 -1.930 1.00 0.00 O ATOM 426 CB TYR A 30 1.037 1.309 1.115 1.00 0.00 C ATOM 427 CG TYR A 30 1.430 1.958 2.429 1.00 0.00 C ATOM 428 CD1 TYR A 30 1.450 1.231 3.612 1.00 0.00 C ATOM 429 CD2 TYR A 30 1.777 3.301 2.479 1.00 0.00 C ATOM 430 CE1 TYR A 30 1.806 1.824 4.808 1.00 0.00 C ATOM 431 CE2 TYR A 30 2.134 3.902 3.671 1.00 0.00 C ATOM 432 CZ TYR A 30 2.148 3.160 4.832 1.00 0.00 C ATOM 433 OH TYR A 30 2.504 3.754 6.020 1.00 0.00 O ATOM 0 H TYR A 30 3.244 1.710 -0.936 1.00 0.00 H new ATOM 0 HA TYR A 30 2.555 -0.220 1.122 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.685 2.084 0.434 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.198 0.637 1.295 1.00 0.00 H new ATOM 0 HD1 TYR A 30 1.183 0.185 3.597 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.768 3.886 1.571 1.00 0.00 H new ATOM 0 HE1 TYR A 30 1.816 1.245 5.719 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.401 4.948 3.693 1.00 0.00 H new ATOM 0 HH TYR A 30 2.717 4.698 5.863 1.00 0.00 H new ATOM 443 N VAL A 31 0.957 -1.341 -0.606 1.00 0.00 N ATOM 444 CA VAL A 31 0.352 -2.104 -1.708 1.00 0.00 C ATOM 445 C VAL A 31 -1.055 -2.578 -1.327 1.00 0.00 C ATOM 446 O VAL A 31 -1.307 -2.950 -0.177 1.00 0.00 O ATOM 447 CB VAL A 31 1.213 -3.341 -2.130 1.00 0.00 C ATOM 448 CG1 VAL A 31 0.707 -3.956 -3.435 1.00 0.00 C ATOM 449 CG2 VAL A 31 2.688 -2.983 -2.277 1.00 0.00 C ATOM 0 H VAL A 31 0.852 -1.774 0.312 1.00 0.00 H new ATOM 0 HA VAL A 31 0.301 -1.425 -2.559 1.00 0.00 H new ATOM 0 HB VAL A 31 1.112 -4.074 -1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.328 -4.812 -3.698 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.325 -4.282 -3.307 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.757 -3.213 -4.231 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.250 -3.870 -2.571 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.801 -2.212 -3.040 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.069 -2.611 -1.326 1.00 0.00 H new ATOM 459 N CYS A 32 -1.954 -2.554 -2.315 1.00 0.00 N ATOM 460 CA CYS A 32 -3.337 -2.998 -2.140 1.00 0.00 C ATOM 461 C CYS A 32 -3.682 -4.030 -3.220 1.00 0.00 C ATOM 462 O CYS A 32 -3.948 -3.678 -4.375 1.00 0.00 O ATOM 463 CB CYS A 32 -4.300 -1.800 -2.190 1.00 0.00 C ATOM 464 SG CYS A 32 -4.200 -0.690 -0.742 1.00 0.00 S ATOM 0 H CYS A 32 -1.742 -2.226 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.444 -3.466 -1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.094 -1.222 -3.091 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.320 -2.173 -2.277 1.00 0.00 H new ATOM 469 N SER A 33 -3.651 -5.311 -2.830 1.00 0.00 N ATOM 470 CA SER A 33 -3.927 -6.423 -3.751 1.00 0.00 C ATOM 471 C SER A 33 -5.388 -6.881 -3.702 1.00 0.00 C ATOM 472 O SER A 33 -5.727 -7.995 -4.120 1.00 0.00 O ATOM 473 CB SER A 33 -3.005 -7.591 -3.422 1.00 0.00 C ATOM 474 OG SER A 33 -1.655 -7.286 -3.732 1.00 0.00 O ATOM 0 H SER A 33 -3.436 -5.605 -1.877 1.00 0.00 H new ATOM 0 HA SER A 33 -3.741 -6.065 -4.764 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.090 -7.837 -2.364 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.318 -8.473 -3.981 1.00 0.00 H new ATOM 0 HG SER A 33 -1.087 -8.053 -3.509 1.00 0.00 H new ATOM 480 N VAL A 34 -6.242 -5.995 -3.213 1.00 0.00 N ATOM 481 CA VAL A 34 -7.678 -6.255 -3.089 1.00 0.00 C ATOM 482 C VAL A 34 -8.422 -5.982 -4.406 1.00 0.00 C ATOM 483 O VAL A 34 -8.910 -6.956 -5.018 1.00 0.00 O ATOM 484 CB VAL A 34 -8.318 -5.425 -1.941 1.00 0.00 C ATOM 485 CG1 VAL A 34 -8.055 -6.085 -0.598 1.00 0.00 C ATOM 486 CG2 VAL A 34 -7.821 -3.977 -1.927 1.00 0.00 C ATOM 487 OXT VAL A 34 -8.501 -4.803 -4.815 1.00 0.00 O ATOM 0 H VAL A 34 -5.962 -5.069 -2.888 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.779 -7.313 -2.847 1.00 0.00 H new ATOM 0 HB VAL A 34 -9.392 -5.398 -2.124 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.510 -5.491 0.195 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.486 -7.086 -0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.980 -6.152 -0.430 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.296 -3.437 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.740 -3.965 -1.791 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.073 -3.497 -2.872 1.00 0.00 H new