USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 239 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 26 GLN : amide:sc= -0.266 X(o=-0.27,f=-0.67) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -1.27 X(o=-1.3,f=-1.1) USER MOD Single : A 12 HIS : no HD1:sc= -21.4! C(o=-21!,f=-17!) USER MOD Single : A 13 SER OG : rot 170:sc= 0 USER MOD Single : A 14 MET CE :methyl 166:sc= 0 (180deg=-0.0277) USER MOD Single : A 15 THR OG1 : rot -150:sc= -1.26 USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= -0.0295 (180deg=-0.256) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0226 X(o=-0.023,f=-0.17) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.213 7.819 6.160 1.00 51.44 N ATOM 2 CA MET A 1 -9.144 6.861 6.381 1.00 43.23 C ATOM 3 C MET A 1 -9.706 5.461 6.633 1.00 64.32 C ATOM 4 O MET A 1 -10.209 5.176 7.718 1.00 10.44 O ATOM 5 CB MET A 1 -8.306 7.299 7.585 1.00 21.24 C ATOM 6 CG MET A 1 -7.046 8.042 7.135 1.00 5.12 C ATOM 7 SD MET A 1 -5.812 7.987 8.424 1.00 24.40 S ATOM 8 CE MET A 1 -6.457 9.235 9.524 1.00 22.43 C ATOM 0 H1 MET A 1 -9.806 8.761 5.991 1.00 51.44 H new ATOM 0 H2 MET A 1 -10.772 7.530 5.332 1.00 51.44 H new ATOM 0 H3 MET A 1 -10.828 7.853 6.998 1.00 51.44 H new ATOM 0 HA MET A 1 -8.522 6.827 5.487 1.00 43.23 H new ATOM 0 HB2 MET A 1 -8.901 7.944 8.232 1.00 21.24 H new ATOM 0 HB3 MET A 1 -8.027 6.426 8.175 1.00 21.24 H new ATOM 0 HG2 MET A 1 -6.653 7.590 6.224 1.00 5.12 H new ATOM 0 HG3 MET A 1 -7.290 9.077 6.897 1.00 5.12 H new ATOM 0 HE1 MET A 1 -5.802 9.331 10.390 1.00 22.43 H new ATOM 0 HE2 MET A 1 -6.508 10.190 9.001 1.00 22.43 H new ATOM 0 HE3 MET A 1 -7.455 8.948 9.854 1.00 22.43 H new ATOM 18 N ALA A 2 -9.602 4.623 5.611 1.00 55.24 N ATOM 19 CA ALA A 2 -10.094 3.260 5.707 1.00 11.34 C ATOM 20 C ALA A 2 -8.907 2.298 5.784 1.00 54.44 C ATOM 21 O ALA A 2 -8.901 1.261 5.122 1.00 4.23 O ATOM 22 CB ALA A 2 -11.010 2.962 4.519 1.00 55.25 C ATOM 0 H ALA A 2 -9.184 4.863 4.712 1.00 55.24 H new ATOM 0 HA ALA A 2 -10.684 3.129 6.614 1.00 11.34 H new ATOM 0 HB1 ALA A 2 -11.379 1.939 4.592 1.00 55.25 H new ATOM 0 HB2 ALA A 2 -11.853 3.653 4.527 1.00 55.25 H new ATOM 0 HB3 ALA A 2 -10.452 3.081 3.590 1.00 55.25 H new ATOM 28 N THR A 3 -7.931 2.677 6.595 1.00 43.51 N ATOM 29 CA THR A 3 -6.741 1.860 6.767 1.00 53.55 C ATOM 30 C THR A 3 -6.689 1.284 8.183 1.00 42.11 C ATOM 31 O THR A 3 -5.628 0.872 8.650 1.00 1.03 O ATOM 32 CB THR A 3 -5.524 2.720 6.415 1.00 24.33 C ATOM 33 OG1 THR A 3 -6.086 3.928 5.912 1.00 71.34 O ATOM 34 CG2 THR A 3 -4.732 2.156 5.233 1.00 20.10 C ATOM 0 H THR A 3 -7.939 3.539 7.141 1.00 43.51 H new ATOM 0 HA THR A 3 -6.753 0.998 6.100 1.00 53.55 H new ATOM 0 HB THR A 3 -4.872 2.800 7.285 1.00 24.33 H new ATOM 0 HG1 THR A 3 -5.366 4.544 5.661 1.00 71.34 H new ATOM 0 HG21 THR A 3 -3.880 2.803 5.024 1.00 20.10 H new ATOM 0 HG22 THR A 3 -4.377 1.155 5.478 1.00 20.10 H new ATOM 0 HG23 THR A 3 -5.375 2.108 4.354 1.00 20.10 H new ATOM 42 N THR A 4 -7.847 1.272 8.826 1.00 75.53 N ATOM 43 CA THR A 4 -7.947 0.753 10.179 1.00 12.11 C ATOM 44 C THR A 4 -9.006 -0.349 10.250 1.00 14.15 C ATOM 45 O THR A 4 -9.644 -0.536 11.286 1.00 42.54 O ATOM 46 CB THR A 4 -8.228 1.928 11.117 1.00 2.32 C ATOM 47 OG1 THR A 4 -7.361 2.959 10.652 1.00 60.41 O ATOM 48 CG2 THR A 4 -7.755 1.662 12.547 1.00 51.21 C ATOM 0 H THR A 4 -8.725 1.614 8.435 1.00 75.53 H new ATOM 0 HA THR A 4 -7.014 0.285 10.493 1.00 12.11 H new ATOM 0 HB THR A 4 -9.297 2.140 11.121 1.00 2.32 H new ATOM 0 HG1 THR A 4 -7.479 3.760 11.204 1.00 60.41 H new ATOM 0 HG21 THR A 4 -7.979 2.527 13.171 1.00 51.21 H new ATOM 0 HG22 THR A 4 -8.269 0.786 12.943 1.00 51.21 H new ATOM 0 HG23 THR A 4 -6.680 1.483 12.547 1.00 51.21 H new ATOM 56 N MET A 5 -9.163 -1.049 9.137 1.00 53.14 N ATOM 57 CA MET A 5 -10.134 -2.127 9.059 1.00 54.30 C ATOM 58 C MET A 5 -9.489 -3.410 8.534 1.00 72.44 C ATOM 59 O MET A 5 -8.950 -4.200 9.307 1.00 53.22 O ATOM 60 CB MET A 5 -11.282 -1.715 8.134 1.00 1.20 C ATOM 61 CG MET A 5 -12.441 -1.114 8.931 1.00 20.02 C ATOM 62 SD MET A 5 -12.521 0.648 8.659 1.00 5.44 S ATOM 63 CE MET A 5 -13.796 1.085 9.829 1.00 71.21 C ATOM 0 H MET A 5 -8.633 -0.890 8.280 1.00 53.14 H new ATOM 0 HA MET A 5 -10.516 -2.320 10.062 1.00 54.30 H new ATOM 0 HB2 MET A 5 -10.923 -0.989 7.404 1.00 1.20 H new ATOM 0 HB3 MET A 5 -11.632 -2.583 7.575 1.00 1.20 H new ATOM 0 HG2 MET A 5 -13.380 -1.580 8.630 1.00 20.02 H new ATOM 0 HG3 MET A 5 -12.308 -1.321 9.993 1.00 20.02 H new ATOM 0 HE1 MET A 5 -13.973 2.160 9.790 1.00 71.21 H new ATOM 0 HE2 MET A 5 -14.716 0.556 9.579 1.00 71.21 H new ATOM 0 HE3 MET A 5 -13.479 0.806 10.834 1.00 71.21 H new ATOM 73 N GLU A 6 -9.565 -3.578 7.222 1.00 71.42 N ATOM 74 CA GLU A 6 -8.996 -4.752 6.584 1.00 44.13 C ATOM 75 C GLU A 6 -9.654 -4.989 5.223 1.00 71.34 C ATOM 76 O GLU A 6 -10.541 -5.832 5.098 1.00 74.03 O ATOM 77 CB GLU A 6 -9.131 -5.984 7.481 1.00 74.14 C ATOM 78 CG GLU A 6 -9.074 -7.271 6.655 1.00 4.13 C ATOM 79 CD GLU A 6 -8.365 -8.386 7.428 1.00 71.44 C ATOM 80 OE1 GLU A 6 -7.127 -8.456 7.419 1.00 31.21 O ATOM 81 OE2 GLU A 6 -9.148 -9.198 8.054 1.00 0.13 O ATOM 0 H GLU A 6 -10.012 -2.920 6.584 1.00 71.42 H new ATOM 0 HA GLU A 6 -7.932 -4.575 6.425 1.00 44.13 H new ATOM 0 HB2 GLU A 6 -8.332 -5.988 8.223 1.00 74.14 H new ATOM 0 HB3 GLU A 6 -10.073 -5.939 8.027 1.00 74.14 H new ATOM 0 HG2 GLU A 6 -10.085 -7.588 6.398 1.00 4.13 H new ATOM 0 HG3 GLU A 6 -8.550 -7.083 5.718 1.00 4.13 H new ATOM 89 N GLN A 7 -9.195 -4.231 4.238 1.00 5.45 N ATOM 90 CA GLN A 7 -9.728 -4.348 2.893 1.00 71.45 C ATOM 91 C GLN A 7 -8.592 -4.318 1.867 1.00 74.31 C ATOM 92 O GLN A 7 -7.427 -4.487 2.220 1.00 4.23 O ATOM 93 CB GLN A 7 -10.751 -3.246 2.610 1.00 5.32 C ATOM 94 CG GLN A 7 -11.677 -3.037 3.810 1.00 1.21 C ATOM 95 CD GLN A 7 -12.672 -4.192 3.942 1.00 61.22 C ATOM 96 OE1 GLN A 7 -13.232 -4.677 2.972 1.00 54.32 O ATOM 97 NE2 GLN A 7 -12.860 -4.604 5.192 1.00 33.14 N ATOM 0 H GLN A 7 -8.459 -3.533 4.346 1.00 5.45 H new ATOM 0 HA GLN A 7 -10.242 -5.305 2.810 1.00 71.45 H new ATOM 0 HB2 GLN A 7 -10.233 -2.315 2.379 1.00 5.32 H new ATOM 0 HB3 GLN A 7 -11.341 -3.509 1.732 1.00 5.32 H new ATOM 0 HG2 GLN A 7 -11.085 -2.957 4.721 1.00 1.21 H new ATOM 0 HG3 GLN A 7 -12.218 -2.097 3.697 1.00 1.21 H new ATOM 0 HE21 GLN A 7 -12.359 -4.154 5.958 1.00 33.14 H new ATOM 0 HE22 GLN A 7 -13.505 -5.370 5.385 1.00 33.14 H new ATOM 106 N GLU A 8 -8.973 -4.100 0.616 1.00 32.44 N ATOM 107 CA GLU A 8 -8.002 -4.045 -0.463 1.00 63.12 C ATOM 108 C GLU A 8 -7.802 -2.600 -0.925 1.00 61.41 C ATOM 109 O GLU A 8 -7.661 -2.341 -2.119 1.00 41.41 O ATOM 110 CB GLU A 8 -8.426 -4.940 -1.628 1.00 63.21 C ATOM 111 CG GLU A 8 -9.887 -4.690 -2.009 1.00 12.41 C ATOM 112 CD GLU A 8 -10.797 -5.779 -1.439 1.00 2.53 C ATOM 113 OE1 GLU A 8 -11.750 -5.471 -0.706 1.00 45.32 O ATOM 114 OE2 GLU A 8 -10.487 -6.984 -1.781 1.00 52.53 O ATOM 0 H GLU A 8 -9.941 -3.959 0.326 1.00 32.44 H new ATOM 0 HA GLU A 8 -7.050 -4.420 -0.088 1.00 63.12 H new ATOM 0 HB2 GLU A 8 -7.785 -4.751 -2.489 1.00 63.21 H new ATOM 0 HB3 GLU A 8 -8.292 -5.987 -1.355 1.00 63.21 H new ATOM 0 HG2 GLU A 8 -10.202 -3.716 -1.636 1.00 12.41 H new ATOM 0 HG3 GLU A 8 -9.984 -4.662 -3.094 1.00 12.41 H new ATOM 122 N ILE A 9 -7.799 -1.698 0.045 1.00 42.31 N ATOM 123 CA ILE A 9 -7.619 -0.286 -0.248 1.00 1.33 C ATOM 124 C ILE A 9 -6.851 0.374 0.899 1.00 52.02 C ATOM 125 O ILE A 9 -7.337 0.427 2.028 1.00 32.51 O ATOM 126 CB ILE A 9 -8.966 0.375 -0.547 1.00 21.10 C ATOM 127 CG1 ILE A 9 -9.835 -0.525 -1.428 1.00 62.13 C ATOM 128 CG2 ILE A 9 -8.772 1.762 -1.160 1.00 75.14 C ATOM 129 CD1 ILE A 9 -9.305 -0.563 -2.863 1.00 32.12 C ATOM 0 H ILE A 9 -7.918 -1.917 1.034 1.00 42.31 H new ATOM 0 HA ILE A 9 -7.020 -0.157 -1.149 1.00 1.33 H new ATOM 0 HB ILE A 9 -9.496 0.511 0.396 1.00 21.10 H new ATOM 0 HG12 ILE A 9 -9.854 -1.534 -1.017 1.00 62.13 H new ATOM 0 HG13 ILE A 9 -10.862 -0.160 -1.425 1.00 62.13 H new ATOM 0 HG21 ILE A 9 -9.745 2.210 -1.363 1.00 75.14 H new ATOM 0 HG22 ILE A 9 -8.220 2.394 -0.464 1.00 75.14 H new ATOM 0 HG23 ILE A 9 -8.212 1.673 -2.091 1.00 75.14 H new ATOM 0 HD11 ILE A 9 -9.940 -1.209 -3.468 1.00 32.12 H new ATOM 0 HD12 ILE A 9 -9.310 0.444 -3.280 1.00 32.12 H new ATOM 0 HD13 ILE A 9 -8.286 -0.951 -2.864 1.00 32.12 H new ATOM 141 N CYS A 10 -5.664 0.863 0.571 1.00 25.44 N ATOM 142 CA CYS A 10 -4.824 1.517 1.559 1.00 42.21 C ATOM 143 C CYS A 10 -4.784 3.013 1.240 1.00 32.20 C ATOM 144 O CYS A 10 -5.304 3.446 0.213 1.00 52.31 O ATOM 145 CB CYS A 10 -3.422 0.906 1.605 1.00 24.15 C ATOM 146 SG CYS A 10 -2.843 0.797 3.338 1.00 74.32 S ATOM 0 H CYS A 10 -5.264 0.819 -0.366 1.00 25.44 H new ATOM 0 HA CYS A 10 -5.246 1.369 2.553 1.00 42.21 H new ATOM 0 HB2 CYS A 10 -3.434 -0.086 1.154 1.00 24.15 H new ATOM 0 HB3 CYS A 10 -2.732 1.514 1.020 1.00 24.15 H new ATOM 151 N ALA A 11 -4.162 3.761 2.140 1.00 71.51 N ATOM 152 CA ALA A 11 -4.047 5.199 1.968 1.00 73.04 C ATOM 153 C ALA A 11 -2.760 5.516 1.203 1.00 72.43 C ATOM 154 O ALA A 11 -2.254 6.634 1.269 1.00 11.12 O ATOM 155 CB ALA A 11 -4.096 5.883 3.335 1.00 71.23 C ATOM 0 H ALA A 11 -3.732 3.398 2.991 1.00 71.51 H new ATOM 0 HA ALA A 11 -4.882 5.583 1.382 1.00 73.04 H new ATOM 0 HB1 ALA A 11 -4.010 6.962 3.205 1.00 71.23 H new ATOM 0 HB2 ALA A 11 -5.042 5.651 3.824 1.00 71.23 H new ATOM 0 HB3 ALA A 11 -3.271 5.524 3.951 1.00 71.23 H new ATOM 161 N HIS A 12 -2.268 4.510 0.494 1.00 75.33 N ATOM 162 CA HIS A 12 -1.050 4.667 -0.283 1.00 41.11 C ATOM 163 C HIS A 12 -1.192 3.929 -1.614 1.00 24.41 C ATOM 164 O HIS A 12 -0.807 4.448 -2.661 1.00 44.13 O ATOM 165 CB HIS A 12 0.169 4.212 0.522 1.00 53.24 C ATOM 166 CG HIS A 12 -0.121 3.944 1.979 1.00 15.02 C ATOM 167 ND1 HIS A 12 0.723 4.347 2.998 1.00 54.41 N ATOM 168 CD2 HIS A 12 -1.171 3.311 2.577 1.00 31.41 C ATOM 169 CE1 HIS A 12 0.196 3.967 4.153 1.00 51.12 C ATOM 170 NE2 HIS A 12 -0.978 3.325 3.890 1.00 65.22 N ATOM 0 H HIS A 12 -2.691 3.583 0.441 1.00 75.33 H new ATOM 0 HA HIS A 12 -0.891 5.721 -0.509 1.00 41.11 H new ATOM 0 HB2 HIS A 12 0.572 3.306 0.070 1.00 53.24 H new ATOM 0 HB3 HIS A 12 0.944 4.975 0.451 1.00 53.24 H new ATOM 0 HD2 HIS A 12 -2.017 2.872 2.068 1.00 31.41 H new ATOM 0 HE1 HIS A 12 0.622 4.136 5.131 1.00 51.12 H new ATOM 0 HE2 HIS A 12 -1.604 2.922 4.587 1.00 65.22 H new ATOM 179 N SER A 13 -1.745 2.727 -1.532 1.00 21.13 N ATOM 180 CA SER A 13 -1.942 1.911 -2.719 1.00 3.44 C ATOM 181 C SER A 13 -3.339 1.286 -2.697 1.00 61.53 C ATOM 182 O SER A 13 -4.312 1.919 -3.105 1.00 11.12 O ATOM 183 CB SER A 13 -0.874 0.820 -2.820 1.00 21.45 C ATOM 184 OG SER A 13 0.394 1.348 -3.201 1.00 34.33 O ATOM 0 H SER A 13 -2.063 2.299 -0.662 1.00 21.13 H new ATOM 0 HA SER A 13 -1.851 2.553 -3.595 1.00 3.44 H new ATOM 0 HB2 SER A 13 -0.782 0.313 -1.860 1.00 21.45 H new ATOM 0 HB3 SER A 13 -1.188 0.071 -3.547 1.00 21.45 H new ATOM 0 HG SER A 13 1.080 0.656 -3.099 1.00 34.33 H new ATOM 190 N MET A 14 -3.393 0.052 -2.218 1.00 53.43 N ATOM 191 CA MET A 14 -4.654 -0.665 -2.139 1.00 12.32 C ATOM 192 C MET A 14 -4.683 -1.591 -0.921 1.00 74.34 C ATOM 193 O MET A 14 -5.277 -1.257 0.103 1.00 63.24 O ATOM 194 CB MET A 14 -4.854 -1.490 -3.412 1.00 15.20 C ATOM 195 CG MET A 14 -3.516 -1.764 -4.103 1.00 60.31 C ATOM 196 SD MET A 14 -3.178 -0.490 -5.307 1.00 22.14 S ATOM 197 CE MET A 14 -3.020 -1.489 -6.778 1.00 33.22 C ATOM 0 H MET A 14 -2.584 -0.469 -1.881 1.00 53.43 H new ATOM 0 HA MET A 14 -5.458 0.064 -2.038 1.00 12.32 H new ATOM 0 HB2 MET A 14 -5.340 -2.434 -3.165 1.00 15.20 H new ATOM 0 HB3 MET A 14 -5.518 -0.958 -4.094 1.00 15.20 H new ATOM 0 HG2 MET A 14 -2.716 -1.798 -3.364 1.00 60.31 H new ATOM 0 HG3 MET A 14 -3.542 -2.739 -4.590 1.00 60.31 H new ATOM 0 HE1 MET A 14 -3.055 -0.848 -7.659 1.00 33.22 H new ATOM 0 HE2 MET A 14 -2.070 -2.022 -6.755 1.00 33.22 H new ATOM 0 HE3 MET A 14 -3.838 -2.208 -6.819 1.00 33.22 H new ATOM 207 N THR A 15 -4.034 -2.736 -1.073 1.00 44.04 N ATOM 208 CA THR A 15 -3.977 -3.712 0.001 1.00 22.53 C ATOM 209 C THR A 15 -2.574 -3.759 0.607 1.00 41.51 C ATOM 210 O THR A 15 -1.654 -3.118 0.100 1.00 3.13 O ATOM 211 CB THR A 15 -4.443 -5.059 -0.558 1.00 40.51 C ATOM 212 OG1 THR A 15 -3.280 -5.596 -1.180 1.00 24.50 O ATOM 213 CG2 THR A 15 -5.441 -4.901 -1.707 1.00 33.33 C ATOM 0 H THR A 15 -3.543 -3.009 -1.924 1.00 44.04 H new ATOM 0 HA THR A 15 -4.641 -3.436 0.820 1.00 22.53 H new ATOM 0 HB THR A 15 -4.898 -5.647 0.240 1.00 40.51 H new ATOM 0 HG1 THR A 15 -3.545 -6.165 -1.932 1.00 24.50 H new ATOM 0 HG21 THR A 15 -5.740 -5.885 -2.067 1.00 33.33 H new ATOM 0 HG22 THR A 15 -6.320 -4.362 -1.354 1.00 33.33 H new ATOM 0 HG23 THR A 15 -4.975 -4.343 -2.519 1.00 33.33 H new ATOM 221 N PHE A 16 -2.453 -4.523 1.683 1.00 51.35 N ATOM 222 CA PHE A 16 -1.175 -4.661 2.362 1.00 32.41 C ATOM 223 C PHE A 16 -0.162 -5.394 1.481 1.00 40.13 C ATOM 224 O PHE A 16 1.045 -5.207 1.631 1.00 63.32 O ATOM 225 CB PHE A 16 -1.428 -5.488 3.624 1.00 24.25 C ATOM 226 CG PHE A 16 -1.747 -4.652 4.864 1.00 33.31 C ATOM 227 CD1 PHE A 16 -2.878 -3.896 4.902 1.00 75.05 C ATOM 228 CD2 PHE A 16 -0.902 -4.663 5.929 1.00 51.22 C ATOM 229 CE1 PHE A 16 -3.174 -3.118 6.052 1.00 4.24 C ATOM 230 CE2 PHE A 16 -1.198 -3.886 7.080 1.00 52.44 C ATOM 231 CZ PHE A 16 -2.328 -3.130 7.117 1.00 33.41 C ATOM 0 H PHE A 16 -3.218 -5.052 2.101 1.00 51.35 H new ATOM 0 HA PHE A 16 -0.768 -3.677 2.594 1.00 32.41 H new ATOM 0 HB2 PHE A 16 -2.256 -6.172 3.437 1.00 24.25 H new ATOM 0 HB3 PHE A 16 -0.549 -6.099 3.827 1.00 24.25 H new ATOM 0 HD1 PHE A 16 -3.551 -3.888 4.057 1.00 75.05 H new ATOM 0 HD2 PHE A 16 -0.005 -5.263 5.900 1.00 51.22 H new ATOM 0 HE1 PHE A 16 -4.071 -2.517 6.081 1.00 4.24 H new ATOM 0 HE2 PHE A 16 -0.526 -3.895 7.926 1.00 52.44 H new ATOM 0 HZ PHE A 16 -2.554 -2.539 7.992 1.00 33.41 H new ATOM 241 N GLU A 17 -0.689 -6.211 0.581 1.00 12.14 N ATOM 242 CA GLU A 17 0.155 -6.972 -0.324 1.00 10.23 C ATOM 243 C GLU A 17 0.684 -6.070 -1.441 1.00 72.11 C ATOM 244 O GLU A 17 1.776 -6.295 -1.960 1.00 43.12 O ATOM 245 CB GLU A 17 -0.600 -8.171 -0.900 1.00 5.23 C ATOM 246 CG GLU A 17 -1.941 -8.367 -0.190 1.00 75.24 C ATOM 247 CD GLU A 17 -1.750 -8.475 1.324 1.00 71.30 C ATOM 248 OE1 GLU A 17 -0.610 -8.584 1.799 1.00 21.12 O ATOM 249 OE2 GLU A 17 -2.839 -8.443 2.015 1.00 20.34 O ATOM 0 H GLU A 17 -1.690 -6.363 0.459 1.00 12.14 H new ATOM 0 HA GLU A 17 1.005 -7.356 0.240 1.00 10.23 H new ATOM 0 HB2 GLU A 17 -0.768 -8.021 -1.967 1.00 5.23 H new ATOM 0 HB3 GLU A 17 0.006 -9.071 -0.796 1.00 5.23 H new ATOM 0 HG2 GLU A 17 -2.603 -7.531 -0.418 1.00 75.24 H new ATOM 0 HG3 GLU A 17 -2.426 -9.269 -0.564 1.00 75.24 H new ATOM 257 N GLU A 18 -0.115 -5.069 -1.777 1.00 72.25 N ATOM 258 CA GLU A 18 0.259 -4.132 -2.823 1.00 54.31 C ATOM 259 C GLU A 18 0.585 -2.764 -2.219 1.00 42.31 C ATOM 260 O GLU A 18 0.955 -1.837 -2.938 1.00 44.50 O ATOM 261 CB GLU A 18 -0.845 -4.016 -3.877 1.00 12.51 C ATOM 262 CG GLU A 18 -0.316 -4.375 -5.267 1.00 12.04 C ATOM 263 CD GLU A 18 -0.989 -5.642 -5.798 1.00 24.33 C ATOM 264 OE1 GLU A 18 -1.371 -6.519 -5.009 1.00 73.15 O ATOM 265 OE2 GLU A 18 -1.109 -5.698 -7.082 1.00 11.25 O ATOM 0 H GLU A 18 -1.020 -4.886 -1.344 1.00 72.25 H new ATOM 0 HA GLU A 18 1.152 -4.511 -3.320 1.00 54.31 H new ATOM 0 HB2 GLU A 18 -1.672 -4.677 -3.617 1.00 12.51 H new ATOM 0 HB3 GLU A 18 -1.239 -3.000 -3.885 1.00 12.51 H new ATOM 0 HG2 GLU A 18 -0.496 -3.548 -5.954 1.00 12.04 H new ATOM 0 HG3 GLU A 18 0.763 -4.523 -5.223 1.00 12.04 H new ATOM 273 N CYS A 19 0.437 -2.683 -0.905 1.00 13.02 N ATOM 274 CA CYS A 19 0.712 -1.444 -0.196 1.00 74.52 C ATOM 275 C CYS A 19 1.750 -1.733 0.890 1.00 33.02 C ATOM 276 O CYS A 19 1.782 -1.058 1.918 1.00 71.00 O ATOM 277 CB CYS A 19 -0.565 -0.829 0.383 1.00 64.34 C ATOM 278 SG CYS A 19 -0.318 0.960 0.679 1.00 0.32 S ATOM 0 H CYS A 19 0.130 -3.455 -0.313 1.00 13.02 H new ATOM 0 HA CYS A 19 1.111 -0.704 -0.890 1.00 74.52 H new ATOM 0 HB2 CYS A 19 -1.396 -0.981 -0.305 1.00 64.34 H new ATOM 0 HB3 CYS A 19 -0.828 -1.328 1.316 1.00 64.34 H new ATOM 284 N PRO A 20 2.595 -2.763 0.618 1.00 51.31 N ATOM 285 CA PRO A 20 3.632 -3.149 1.560 1.00 71.12 C ATOM 286 C PRO A 20 4.789 -2.148 1.541 1.00 51.12 C ATOM 287 O PRO A 20 5.484 -1.979 2.542 1.00 44.10 O ATOM 288 CB PRO A 20 4.048 -4.547 1.134 1.00 0.51 C ATOM 289 CG PRO A 20 3.566 -4.709 -0.298 1.00 2.32 C ATOM 290 CD PRO A 20 2.586 -3.585 -0.589 1.00 14.32 C ATOM 0 HA PRO A 20 3.285 -3.149 2.593 1.00 71.12 H new ATOM 0 HB2 PRO A 20 5.129 -4.669 1.198 1.00 0.51 H new ATOM 0 HB3 PRO A 20 3.603 -5.301 1.783 1.00 0.51 H new ATOM 0 HG2 PRO A 20 4.407 -4.671 -0.991 1.00 2.32 H new ATOM 0 HG3 PRO A 20 3.086 -5.678 -0.432 1.00 2.32 H new ATOM 0 HD2 PRO A 20 2.892 -3.009 -1.462 1.00 14.32 H new ATOM 0 HD3 PRO A 20 1.589 -3.973 -0.796 1.00 14.32 H new ATOM 298 N LYS A 21 4.960 -1.511 0.392 1.00 10.53 N ATOM 299 CA LYS A 21 6.022 -0.531 0.230 1.00 23.43 C ATOM 300 C LYS A 21 5.683 0.719 1.043 1.00 14.42 C ATOM 301 O LYS A 21 6.567 1.333 1.640 1.00 35.13 O ATOM 302 CB LYS A 21 6.271 -0.253 -1.253 1.00 13.41 C ATOM 303 CG LYS A 21 7.706 -0.612 -1.645 1.00 34.20 C ATOM 304 CD LYS A 21 7.806 -2.077 -2.074 1.00 44.43 C ATOM 305 CE LYS A 21 8.579 -2.898 -1.040 1.00 1.02 C ATOM 306 NZ LYS A 21 10.001 -2.489 -1.009 1.00 71.24 N ATOM 0 H LYS A 21 4.381 -1.654 -0.436 1.00 10.53 H new ATOM 0 HA LYS A 21 6.963 -0.919 0.620 1.00 23.43 H new ATOM 0 HB2 LYS A 21 5.570 -0.829 -1.857 1.00 13.41 H new ATOM 0 HB3 LYS A 21 6.085 0.800 -1.466 1.00 13.41 H new ATOM 0 HG2 LYS A 21 8.037 0.033 -2.459 1.00 34.20 H new ATOM 0 HG3 LYS A 21 8.374 -0.429 -0.803 1.00 34.20 H new ATOM 0 HD2 LYS A 21 6.806 -2.492 -2.200 1.00 44.43 H new ATOM 0 HD3 LYS A 21 8.303 -2.143 -3.042 1.00 44.43 H new ATOM 0 HE2 LYS A 21 8.134 -2.763 -0.054 1.00 1.02 H new ATOM 0 HE3 LYS A 21 8.505 -3.959 -1.280 1.00 1.02 H new ATOM 0 HZ1 LYS A 21 10.579 -3.271 -0.641 1.00 71.24 H new ATOM 0 HZ2 LYS A 21 10.314 -2.249 -1.971 1.00 71.24 H new ATOM 0 HZ3 LYS A 21 10.110 -1.659 -0.392 1.00 71.24 H new ATOM 320 N CYS A 22 4.403 1.061 1.040 1.00 62.53 N ATOM 321 CA CYS A 22 3.938 2.228 1.769 1.00 35.22 C ATOM 322 C CYS A 22 4.431 2.120 3.213 1.00 44.23 C ATOM 323 O CYS A 22 4.569 3.129 3.903 1.00 73.03 O ATOM 324 CB CYS A 22 2.416 2.371 1.695 1.00 11.11 C ATOM 325 SG CYS A 22 1.645 1.635 3.183 1.00 51.20 S ATOM 0 H CYS A 22 3.673 0.550 0.544 1.00 62.53 H new ATOM 0 HA CYS A 22 4.345 3.131 1.314 1.00 35.22 H new ATOM 0 HB2 CYS A 22 2.145 3.424 1.618 1.00 11.11 H new ATOM 0 HB3 CYS A 22 2.039 1.878 0.799 1.00 11.11 H new ATOM 331 N SER A 23 4.683 0.887 3.628 1.00 61.04 N ATOM 332 CA SER A 23 5.159 0.634 4.978 1.00 72.41 C ATOM 333 C SER A 23 6.685 0.738 5.024 1.00 63.52 C ATOM 334 O SER A 23 7.246 1.275 5.976 1.00 12.54 O ATOM 335 CB SER A 23 4.705 -0.740 5.474 1.00 72.33 C ATOM 336 OG SER A 23 4.651 -0.804 6.896 1.00 21.22 O ATOM 0 H SER A 23 4.567 0.052 3.053 1.00 61.04 H new ATOM 0 HA SER A 23 4.730 1.388 5.638 1.00 72.41 H new ATOM 0 HB2 SER A 23 3.721 -0.966 5.063 1.00 72.33 H new ATOM 0 HB3 SER A 23 5.389 -1.503 5.103 1.00 72.33 H new ATOM 0 HG SER A 23 4.356 -1.697 7.172 1.00 21.22 H new ATOM 342 N ALA A 24 7.313 0.213 3.980 1.00 55.51 N ATOM 343 CA ALA A 24 8.763 0.241 3.890 1.00 32.40 C ATOM 344 C ALA A 24 9.258 1.667 4.134 1.00 53.32 C ATOM 345 O ALA A 24 10.006 1.914 5.078 1.00 53.31 O ATOM 346 CB ALA A 24 9.198 -0.303 2.528 1.00 64.33 C ATOM 0 H ALA A 24 6.844 -0.233 3.191 1.00 55.51 H new ATOM 0 HA ALA A 24 9.208 -0.396 4.654 1.00 32.40 H new ATOM 0 HB1 ALA A 24 10.286 -0.283 2.459 1.00 64.33 H new ATOM 0 HB2 ALA A 24 8.846 -1.329 2.417 1.00 64.33 H new ATOM 0 HB3 ALA A 24 8.772 0.314 1.737 1.00 64.33 H new ATOM 352 N LEU A 25 8.822 2.568 3.266 1.00 63.21 N ATOM 353 CA LEU A 25 9.213 3.963 3.375 1.00 15.44 C ATOM 354 C LEU A 25 8.557 4.576 4.615 1.00 64.20 C ATOM 355 O LEU A 25 9.099 5.505 5.214 1.00 65.51 O ATOM 356 CB LEU A 25 8.895 4.712 2.079 1.00 11.01 C ATOM 357 CG LEU A 25 10.076 5.411 1.403 1.00 62.33 C ATOM 358 CD1 LEU A 25 9.640 6.085 0.100 1.00 11.42 C ATOM 359 CD2 LEU A 25 10.753 6.394 2.359 1.00 53.23 C ATOM 0 H LEU A 25 8.202 2.359 2.484 1.00 63.21 H new ATOM 0 HA LEU A 25 10.292 4.047 3.508 1.00 15.44 H new ATOM 0 HB2 LEU A 25 8.462 4.005 1.371 1.00 11.01 H new ATOM 0 HB3 LEU A 25 8.130 5.458 2.292 1.00 11.01 H new ATOM 0 HG LEU A 25 10.817 4.655 1.143 1.00 62.33 H new ATOM 0 HD11 LEU A 25 10.498 6.575 -0.361 1.00 11.42 H new ATOM 0 HD12 LEU A 25 9.241 5.334 -0.582 1.00 11.42 H new ATOM 0 HD13 LEU A 25 8.870 6.827 0.314 1.00 11.42 H new ATOM 0 HD21 LEU A 25 11.589 6.877 1.853 1.00 53.23 H new ATOM 0 HD22 LEU A 25 10.033 7.150 2.673 1.00 53.23 H new ATOM 0 HD23 LEU A 25 11.120 5.857 3.234 1.00 53.23 H new ATOM 371 N GLN A 26 7.401 4.031 4.965 1.00 71.55 N ATOM 372 CA GLN A 26 6.667 4.513 6.122 1.00 31.41 C ATOM 373 C GLN A 26 6.229 5.963 5.908 1.00 44.13 C ATOM 374 O GLN A 26 5.794 6.628 6.847 1.00 55.24 O ATOM 375 CB GLN A 26 7.501 4.374 7.398 1.00 62.15 C ATOM 376 CG GLN A 26 6.655 3.831 8.550 1.00 34.40 C ATOM 377 CD GLN A 26 6.878 2.329 8.736 1.00 61.11 C ATOM 378 OE1 GLN A 26 7.995 1.836 8.726 1.00 30.41 O ATOM 379 NE2 GLN A 26 5.759 1.632 8.906 1.00 31.40 N ATOM 0 H GLN A 26 6.955 3.260 4.467 1.00 71.55 H new ATOM 0 HA GLN A 26 5.774 3.899 6.242 1.00 31.41 H new ATOM 0 HB2 GLN A 26 8.343 3.707 7.215 1.00 62.15 H new ATOM 0 HB3 GLN A 26 7.916 5.344 7.673 1.00 62.15 H new ATOM 0 HG2 GLN A 26 6.909 4.356 9.471 1.00 34.40 H new ATOM 0 HG3 GLN A 26 5.600 4.024 8.353 1.00 34.40 H new ATOM 0 HE21 GLN A 26 4.857 2.108 8.904 1.00 31.40 H new ATOM 0 HE22 GLN A 26 5.803 0.622 9.039 1.00 31.40 H new ATOM 388 N TYR A 27 6.361 6.410 4.668 1.00 34.30 N ATOM 389 CA TYR A 27 5.984 7.770 4.319 1.00 44.14 C ATOM 390 C TYR A 27 4.875 7.778 3.265 1.00 13.42 C ATOM 391 O TYR A 27 4.619 6.762 2.620 1.00 51.52 O ATOM 392 CB TYR A 27 7.238 8.415 3.727 1.00 45.24 C ATOM 393 CG TYR A 27 8.020 9.282 4.717 1.00 21.50 C ATOM 394 CD1 TYR A 27 8.408 8.759 5.934 1.00 34.35 C ATOM 395 CD2 TYR A 27 8.337 10.585 4.393 1.00 74.41 C ATOM 396 CE1 TYR A 27 9.142 9.574 6.867 1.00 54.24 C ATOM 397 CE2 TYR A 27 9.072 11.400 5.325 1.00 15.10 C ATOM 398 CZ TYR A 27 9.438 10.855 6.516 1.00 30.33 C ATOM 399 OH TYR A 27 10.132 11.624 7.396 1.00 52.25 O ATOM 0 H TYR A 27 6.723 5.855 3.893 1.00 34.30 H new ATOM 0 HA TYR A 27 5.613 8.303 5.195 1.00 44.14 H new ATOM 0 HB2 TYR A 27 7.894 7.630 3.350 1.00 45.24 H new ATOM 0 HB3 TYR A 27 6.950 9.027 2.872 1.00 45.24 H new ATOM 0 HD1 TYR A 27 8.161 7.738 6.187 1.00 34.35 H new ATOM 0 HD2 TYR A 27 8.034 10.994 3.440 1.00 74.41 H new ATOM 0 HE1 TYR A 27 9.450 9.178 7.823 1.00 54.24 H new ATOM 0 HE2 TYR A 27 9.327 12.421 5.084 1.00 15.10 H new ATOM 0 HH TYR A 27 10.273 12.515 7.012 1.00 52.25 H new ATOM 409 N ARG A 28 4.246 8.935 3.124 1.00 2.53 N ATOM 410 CA ARG A 28 3.169 9.089 2.160 1.00 44.45 C ATOM 411 C ARG A 28 3.704 8.918 0.737 1.00 51.33 C ATOM 412 O ARG A 28 2.928 8.806 -0.211 1.00 65.32 O ATOM 413 CB ARG A 28 2.509 10.464 2.287 1.00 23.15 C ATOM 414 CG ARG A 28 1.513 10.487 3.449 1.00 34.20 C ATOM 415 CD ARG A 28 1.322 11.909 3.979 1.00 55.13 C ATOM 416 NE ARG A 28 0.540 11.881 5.235 1.00 21.32 N ATOM 417 CZ ARG A 28 0.606 12.833 6.189 1.00 54.11 C ATOM 418 NH1 ARG A 28 1.419 13.899 6.038 1.00 54.44 N ATOM 419 NH2 ARG A 28 -0.137 12.707 7.273 1.00 63.41 N ATOM 0 H ARG A 28 4.461 9.775 3.661 1.00 2.53 H new ATOM 0 HA ARG A 28 2.425 8.320 2.368 1.00 44.45 H new ATOM 0 HB2 ARG A 28 3.273 11.226 2.443 1.00 23.15 H new ATOM 0 HB3 ARG A 28 1.996 10.713 1.358 1.00 23.15 H new ATOM 0 HG2 ARG A 28 0.555 10.086 3.119 1.00 34.20 H new ATOM 0 HG3 ARG A 28 1.870 9.841 4.251 1.00 34.20 H new ATOM 0 HD2 ARG A 28 2.292 12.373 4.155 1.00 55.13 H new ATOM 0 HD3 ARG A 28 0.808 12.517 3.235 1.00 55.13 H new ATOM 0 HE ARG A 28 -0.088 11.093 5.389 1.00 21.32 H new ATOM 0 HH11 ARG A 28 1.990 13.990 5.198 1.00 54.44 H new ATOM 0 HH12 ARG A 28 1.463 14.614 6.764 1.00 54.44 H new ATOM 0 HH21 ARG A 28 -0.750 11.899 7.380 1.00 63.41 H new ATOM 0 HH22 ARG A 28 -0.098 13.418 8.003 1.00 63.41 H new ATOM 433 N ASN A 29 5.024 8.904 0.632 1.00 5.12 N ATOM 434 CA ASN A 29 5.672 8.747 -0.659 1.00 72.31 C ATOM 435 C ASN A 29 4.944 7.668 -1.463 1.00 24.34 C ATOM 436 O ASN A 29 4.128 7.977 -2.330 1.00 0.33 O ATOM 437 CB ASN A 29 7.130 8.314 -0.497 1.00 73.31 C ATOM 438 CG ASN A 29 8.084 9.453 -0.861 1.00 1.43 C ATOM 439 OD1 ASN A 29 7.970 10.086 -1.897 1.00 64.13 O ATOM 440 ND2 ASN A 29 9.029 9.678 0.048 1.00 62.24 N ATOM 0 H ASN A 29 5.664 8.999 1.421 1.00 5.12 H new ATOM 0 HA ASN A 29 5.638 9.709 -1.171 1.00 72.31 H new ATOM 0 HB2 ASN A 29 7.308 8.001 0.532 1.00 73.31 H new ATOM 0 HB3 ASN A 29 7.329 7.451 -1.132 1.00 73.31 H new ATOM 0 HD21 ASN A 29 9.715 10.418 -0.102 1.00 62.24 H new ATOM 0 HD22 ASN A 29 9.068 9.110 0.895 1.00 62.24 H new ATOM 447 N GLY A 30 5.266 6.422 -1.145 1.00 31.43 N ATOM 448 CA GLY A 30 4.653 5.294 -1.826 1.00 25.01 C ATOM 449 C GLY A 30 5.052 5.262 -3.303 1.00 3.10 C ATOM 450 O GLY A 30 5.423 6.287 -3.872 1.00 32.02 O ATOM 0 H GLY A 30 5.943 6.169 -0.425 1.00 31.43 H new ATOM 0 HA2 GLY A 30 4.956 4.365 -1.344 1.00 25.01 H new ATOM 0 HA3 GLY A 30 3.568 5.358 -1.740 1.00 25.01 H new ATOM 454 N PHE A 31 4.964 4.073 -3.881 1.00 62.43 N ATOM 455 CA PHE A 31 5.312 3.894 -5.281 1.00 1.22 C ATOM 456 C PHE A 31 4.431 2.825 -5.932 1.00 42.13 C ATOM 457 O PHE A 31 4.417 1.676 -5.494 1.00 33.33 O ATOM 458 CB PHE A 31 6.769 3.432 -5.323 1.00 43.21 C ATOM 459 CG PHE A 31 7.787 4.566 -5.177 1.00 61.42 C ATOM 460 CD1 PHE A 31 8.179 4.971 -3.940 1.00 43.41 C ATOM 461 CD2 PHE A 31 8.296 5.168 -6.285 1.00 43.42 C ATOM 462 CE1 PHE A 31 9.123 6.023 -3.805 1.00 10.54 C ATOM 463 CE2 PHE A 31 9.240 6.220 -6.150 1.00 11.53 C ATOM 464 CZ PHE A 31 9.634 6.626 -4.912 1.00 1.35 C ATOM 0 H PHE A 31 4.657 3.224 -3.406 1.00 62.43 H new ATOM 0 HA PHE A 31 5.165 4.828 -5.824 1.00 1.22 H new ATOM 0 HB2 PHE A 31 6.932 2.706 -4.526 1.00 43.21 H new ATOM 0 HB3 PHE A 31 6.949 2.916 -6.266 1.00 43.21 H new ATOM 0 HD1 PHE A 31 7.773 4.493 -3.061 1.00 43.41 H new ATOM 0 HD2 PHE A 31 7.982 4.846 -7.267 1.00 43.42 H new ATOM 0 HE1 PHE A 31 9.436 6.345 -2.823 1.00 10.54 H new ATOM 0 HE2 PHE A 31 9.645 6.698 -7.030 1.00 11.53 H new ATOM 0 HZ PHE A 31 10.352 7.426 -4.809 1.00 1.35 H new ATOM 474 N TYR A 32 3.718 3.243 -6.967 1.00 64.24 N ATOM 475 CA TYR A 32 2.837 2.336 -7.683 1.00 62.42 C ATOM 476 C TYR A 32 3.618 1.503 -8.702 1.00 71.40 C ATOM 477 O TYR A 32 3.387 0.302 -8.834 1.00 43.13 O ATOM 478 CB TYR A 32 1.835 3.222 -8.428 1.00 21.15 C ATOM 479 CG TYR A 32 2.138 3.388 -9.918 1.00 2.35 C ATOM 480 CD1 TYR A 32 1.761 2.408 -10.812 1.00 64.32 C ATOM 481 CD2 TYR A 32 2.790 4.519 -10.367 1.00 74.54 C ATOM 482 CE1 TYR A 32 2.046 2.564 -12.215 1.00 63.23 C ATOM 483 CE2 TYR A 32 3.074 4.676 -11.769 1.00 64.45 C ATOM 484 CZ TYR A 32 2.689 3.690 -12.624 1.00 61.34 C ATOM 485 OH TYR A 32 2.958 3.838 -13.950 1.00 40.21 O ATOM 0 H TYR A 32 3.732 4.197 -7.327 1.00 64.24 H new ATOM 0 HA TYR A 32 2.353 1.646 -6.992 1.00 62.42 H new ATOM 0 HB2 TYR A 32 0.837 2.798 -8.316 1.00 21.15 H new ATOM 0 HB3 TYR A 32 1.818 4.206 -7.960 1.00 21.15 H new ATOM 0 HD1 TYR A 32 1.252 1.523 -10.460 1.00 64.32 H new ATOM 0 HD2 TYR A 32 3.087 5.286 -9.666 1.00 74.54 H new ATOM 0 HE1 TYR A 32 1.756 1.804 -12.926 1.00 63.23 H new ATOM 0 HE2 TYR A 32 3.581 5.557 -12.134 1.00 64.45 H new ATOM 0 HH TYR A 32 3.420 4.690 -14.097 1.00 40.21 H new TER 495 TYR A 32 HETATM 496 ZN ZN A 110 -0.687 1.486 2.914 1.00 25.22 ZN