USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 5 SER OG : rot 180:sc= 0.0585 USER MOD Single : A 9 MET CE :methyl 139:sc= -4.47! (180deg=-7.19!) USER MOD Single : A 10 GLN : amide:sc= -0.299 X(o=-0.3,f=-0.3) USER MOD Single : A 11 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0564) USER MOD Single : A 16 MET CE :methyl -151:sc= 0 (180deg=-1.32) USER MOD Single : A 18 HIS : no HD1:sc= -0.543 X(o=-0.54,f=-0.76) USER MOD Single : A 23 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.38) USER MOD Single : A 28 SER OG : rot 65:sc= 1.24 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.700 -7.658 2.115 1.00 0.00 N ATOM 2 CA GLY A 1 -11.397 -6.352 2.186 1.00 0.00 C ATOM 3 C GLY A 1 -10.986 -5.423 1.066 1.00 0.00 C ATOM 4 O GLY A 1 -11.316 -5.669 -0.096 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.013 -8.262 2.902 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.924 -8.123 1.212 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.673 -7.507 2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.474 -6.514 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.183 -5.880 3.145 1.00 0.00 H new ATOM 10 N LEU A 2 -10.253 -4.360 1.421 1.00 0.00 N ATOM 11 CA LEU A 2 -9.788 -3.350 0.459 1.00 0.00 C ATOM 12 C LEU A 2 -10.961 -2.512 -0.068 1.00 0.00 C ATOM 13 O LEU A 2 -12.101 -2.969 -0.078 1.00 0.00 O ATOM 14 CB LEU A 2 -9.019 -3.990 -0.716 1.00 0.00 C ATOM 15 CG LEU A 2 -7.578 -4.454 -0.424 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.544 -5.535 0.645 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.918 -4.962 -1.693 1.00 0.00 C ATOM 0 H LEU A 2 -9.965 -4.175 2.382 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.100 -2.693 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.589 -4.849 -1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.987 -3.271 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.025 -3.592 -0.051 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.512 -5.837 0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.974 -5.147 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.121 -6.397 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.901 -5.286 -1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.488 -5.803 -2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.890 -4.163 -2.434 1.00 0.00 H new ATOM 29 N ILE A 3 -10.667 -1.281 -0.503 1.00 0.00 N ATOM 30 CA ILE A 3 -11.697 -0.368 -1.025 1.00 0.00 C ATOM 31 C ILE A 3 -12.784 -0.093 0.026 1.00 0.00 C ATOM 32 O ILE A 3 -13.853 -0.711 0.011 1.00 0.00 O ATOM 33 CB ILE A 3 -12.359 -0.928 -2.308 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.297 -1.314 -3.347 1.00 0.00 C ATOM 35 CG2 ILE A 3 -13.327 0.089 -2.900 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.470 -0.146 -3.842 1.00 0.00 C ATOM 0 H ILE A 3 -9.724 -0.892 -0.505 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.191 0.566 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.917 -1.824 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.631 -2.059 -2.912 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.789 -1.784 -4.198 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.782 -0.323 -3.801 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -14.106 0.317 -2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.787 1.002 -3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.742 -0.499 -4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.124 0.591 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.948 0.312 -3.002 1.00 0.00 H new ATOM 48 N GLU A 4 -12.506 0.826 0.942 1.00 0.00 N ATOM 49 CA GLU A 4 -13.464 1.175 1.984 1.00 0.00 C ATOM 50 C GLU A 4 -13.534 2.689 2.171 1.00 0.00 C ATOM 51 O GLU A 4 -14.619 3.270 2.269 1.00 0.00 O ATOM 52 CB GLU A 4 -13.074 0.502 3.303 1.00 0.00 C ATOM 53 CG GLU A 4 -14.073 0.733 4.425 1.00 0.00 C ATOM 54 CD GLU A 4 -13.647 0.081 5.722 1.00 0.00 C ATOM 55 OE1 GLU A 4 -12.872 0.699 6.475 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.085 -1.057 5.997 1.00 0.00 O ATOM 0 H GLU A 4 -11.627 1.342 0.985 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.448 0.820 1.678 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -12.969 -0.570 3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.098 0.873 3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.195 1.804 4.584 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.046 0.342 4.127 1.00 0.00 H new ATOM 63 N SER A 5 -12.375 3.322 2.195 1.00 0.00 N ATOM 64 CA SER A 5 -12.284 4.754 2.434 1.00 0.00 C ATOM 65 C SER A 5 -11.295 5.376 1.451 1.00 0.00 C ATOM 66 O SER A 5 -10.797 4.695 0.559 1.00 0.00 O ATOM 67 CB SER A 5 -11.851 5.011 3.882 1.00 0.00 C ATOM 68 OG SER A 5 -12.094 6.356 4.261 1.00 0.00 O ATOM 0 H SER A 5 -11.475 2.863 2.051 1.00 0.00 H new ATOM 0 HA SER A 5 -13.260 5.215 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.391 4.339 4.550 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.790 4.786 3.992 1.00 0.00 H new ATOM 0 HG SER A 5 -11.810 6.491 5.189 1.00 0.00 H new ATOM 74 N ILE A 6 -11.028 6.665 1.593 1.00 0.00 N ATOM 75 CA ILE A 6 -10.097 7.349 0.703 1.00 0.00 C ATOM 76 C ILE A 6 -9.013 8.056 1.518 1.00 0.00 C ATOM 77 O ILE A 6 -8.933 9.288 1.558 1.00 0.00 O ATOM 78 CB ILE A 6 -10.823 8.363 -0.219 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.015 7.694 -0.918 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.859 8.933 -1.259 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.856 8.649 -1.738 1.00 0.00 C ATOM 0 H ILE A 6 -11.440 7.259 2.313 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.634 6.596 0.065 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.191 9.182 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.645 6.901 -1.567 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.647 7.222 -0.166 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.388 9.642 -1.896 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.038 9.442 -0.754 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.462 8.122 -1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.678 8.104 -2.201 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.257 9.429 -1.090 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -12.239 9.103 -2.514 1.00 0.00 H new ATOM 93 N ALA A 7 -8.201 7.257 2.189 1.00 0.00 N ATOM 94 CA ALA A 7 -7.074 7.757 2.965 1.00 0.00 C ATOM 95 C ALA A 7 -5.819 7.740 2.102 1.00 0.00 C ATOM 96 O ALA A 7 -5.795 7.067 1.075 1.00 0.00 O ATOM 97 CB ALA A 7 -6.877 6.912 4.216 1.00 0.00 C ATOM 0 H ALA A 7 -8.303 6.242 2.213 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.276 8.781 3.278 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.032 7.297 4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.777 6.954 4.829 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.681 5.879 3.930 1.00 0.00 H new ATOM 103 N CYS A 8 -4.797 8.499 2.476 1.00 0.00 N ATOM 104 CA CYS A 8 -3.557 8.505 1.711 1.00 0.00 C ATOM 105 C CYS A 8 -2.332 8.486 2.618 1.00 0.00 C ATOM 106 O CYS A 8 -2.374 8.946 3.760 1.00 0.00 O ATOM 107 CB CYS A 8 -3.502 9.709 0.771 1.00 0.00 C ATOM 108 SG CYS A 8 -1.949 9.857 -0.167 1.00 0.00 S ATOM 0 H CYS A 8 -4.801 9.110 3.293 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.543 7.593 1.114 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.333 9.645 0.068 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.648 10.618 1.355 1.00 0.00 H new ATOM 113 N MET A 9 -1.245 7.947 2.085 1.00 0.00 N ATOM 114 CA MET A 9 0.007 7.791 2.807 1.00 0.00 C ATOM 115 C MET A 9 1.185 8.008 1.866 1.00 0.00 C ATOM 116 O MET A 9 1.010 8.075 0.647 1.00 0.00 O ATOM 117 CB MET A 9 0.091 6.387 3.407 1.00 0.00 C ATOM 118 CG MET A 9 0.136 5.276 2.368 1.00 0.00 C ATOM 119 SD MET A 9 0.535 3.680 3.091 1.00 0.00 S ATOM 120 CE MET A 9 -0.464 3.740 4.574 1.00 0.00 C ATOM 0 H MET A 9 -1.209 7.601 1.126 1.00 0.00 H new ATOM 0 HA MET A 9 0.044 8.531 3.606 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.981 6.322 4.033 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.769 6.228 4.058 1.00 0.00 H new ATOM 0 HG2 MET A 9 -0.829 5.213 1.865 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.877 5.523 1.607 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.927 2.767 4.741 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.166 3.993 5.427 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.241 4.496 4.459 1.00 0.00 H new ATOM 130 N GLN A 10 2.377 8.120 2.437 1.00 0.00 N ATOM 131 CA GLN A 10 3.601 8.224 1.651 1.00 0.00 C ATOM 132 C GLN A 10 4.171 6.835 1.385 1.00 0.00 C ATOM 133 O GLN A 10 3.717 5.845 1.965 1.00 0.00 O ATOM 134 CB GLN A 10 4.648 9.086 2.372 1.00 0.00 C ATOM 135 CG GLN A 10 4.419 10.594 2.292 1.00 0.00 C ATOM 136 CD GLN A 10 3.106 11.046 2.901 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.023 11.299 4.102 1.00 0.00 O ATOM 138 NE2 GLN A 10 2.077 11.174 2.078 1.00 0.00 N ATOM 0 H GLN A 10 2.523 8.141 3.446 1.00 0.00 H new ATOM 0 HA GLN A 10 3.355 8.703 0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.674 8.794 3.422 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.629 8.861 1.954 1.00 0.00 H new ATOM 0 HG2 GLN A 10 5.238 11.104 2.798 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.449 10.902 1.247 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.185 10.954 1.088 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.176 11.492 2.434 1.00 0.00 H new ATOM 147 N LYS A 11 5.171 6.770 0.514 1.00 0.00 N ATOM 148 CA LYS A 11 5.777 5.504 0.134 1.00 0.00 C ATOM 149 C LYS A 11 6.509 4.874 1.312 1.00 0.00 C ATOM 150 O LYS A 11 7.297 5.534 1.992 1.00 0.00 O ATOM 151 CB LYS A 11 6.744 5.708 -1.032 1.00 0.00 C ATOM 152 CG LYS A 11 7.387 4.417 -1.531 1.00 0.00 C ATOM 153 CD LYS A 11 8.289 4.665 -2.736 1.00 0.00 C ATOM 154 CE LYS A 11 9.529 5.473 -2.370 1.00 0.00 C ATOM 155 NZ LYS A 11 10.476 4.690 -1.534 1.00 0.00 N ATOM 0 H LYS A 11 5.580 7.585 0.057 1.00 0.00 H new ATOM 0 HA LYS A 11 4.980 4.828 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.210 6.179 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.529 6.399 -0.724 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.969 3.966 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.609 3.703 -1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.593 3.709 -3.163 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.727 5.194 -3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.032 5.798 -3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.230 6.373 -1.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.362 5.223 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.053 4.518 -0.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.677 3.780 -1.996 1.00 0.00 H new ATOM 169 N GLY A 12 6.239 3.598 1.551 1.00 0.00 N ATOM 170 CA GLY A 12 6.919 2.883 2.611 1.00 0.00 C ATOM 171 C GLY A 12 6.063 2.706 3.849 1.00 0.00 C ATOM 172 O GLY A 12 6.507 2.118 4.837 1.00 0.00 O ATOM 0 H GLY A 12 5.560 3.045 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.224 1.903 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.829 3.420 2.879 1.00 0.00 H new ATOM 176 N LEU A 13 4.842 3.218 3.807 1.00 0.00 N ATOM 177 CA LEU A 13 3.924 3.067 4.921 1.00 0.00 C ATOM 178 C LEU A 13 3.002 1.874 4.683 1.00 0.00 C ATOM 179 O LEU A 13 2.748 1.506 3.534 1.00 0.00 O ATOM 180 CB LEU A 13 3.111 4.347 5.126 1.00 0.00 C ATOM 181 CG LEU A 13 3.769 5.421 5.997 1.00 0.00 C ATOM 182 CD1 LEU A 13 5.080 5.905 5.397 1.00 0.00 C ATOM 183 CD2 LEU A 13 2.819 6.585 6.192 1.00 0.00 C ATOM 0 H LEU A 13 4.467 3.740 3.015 1.00 0.00 H new ATOM 0 HA LEU A 13 4.501 2.884 5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.897 4.779 4.149 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.154 4.079 5.573 1.00 0.00 H new ATOM 0 HG LEU A 13 3.995 4.974 6.965 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.517 6.666 6.043 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.770 5.066 5.306 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.894 6.330 4.411 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.296 7.344 6.813 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.567 7.015 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.910 6.235 6.681 1.00 0.00 H new ATOM 195 N PRO A 14 2.509 1.244 5.760 1.00 0.00 N ATOM 196 CA PRO A 14 1.662 0.055 5.667 1.00 0.00 C ATOM 197 C PRO A 14 0.232 0.405 5.278 1.00 0.00 C ATOM 198 O PRO A 14 -0.468 1.101 6.016 1.00 0.00 O ATOM 199 CB PRO A 14 1.694 -0.534 7.089 1.00 0.00 C ATOM 200 CG PRO A 14 2.636 0.322 7.875 1.00 0.00 C ATOM 201 CD PRO A 14 2.724 1.635 7.152 1.00 0.00 C ATOM 0 HA PRO A 14 2.017 -0.635 4.902 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.699 -0.529 7.535 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.031 -1.571 7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.274 0.463 8.893 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.617 -0.147 7.948 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.968 2.340 7.497 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.693 2.113 7.294 1.00 0.00 H new ATOM 209 N CYS A 15 -0.212 -0.111 4.142 1.00 0.00 N ATOM 210 CA CYS A 15 -1.534 0.202 3.631 1.00 0.00 C ATOM 211 C CYS A 15 -2.346 -1.078 3.511 1.00 0.00 C ATOM 212 O CYS A 15 -1.834 -2.097 3.054 1.00 0.00 O ATOM 213 CB CYS A 15 -1.421 0.914 2.279 1.00 0.00 C ATOM 214 SG CYS A 15 -0.876 -0.140 0.900 1.00 0.00 S ATOM 0 H CYS A 15 0.327 -0.750 3.557 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.044 0.874 4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.392 1.342 2.028 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.723 1.745 2.380 1.00 0.00 H new ATOM 219 N MET A 16 -3.601 -1.038 3.935 1.00 0.00 N ATOM 220 CA MET A 16 -4.395 -2.259 4.024 1.00 0.00 C ATOM 221 C MET A 16 -5.432 -2.340 2.918 1.00 0.00 C ATOM 222 O MET A 16 -5.747 -3.429 2.438 1.00 0.00 O ATOM 223 CB MET A 16 -5.068 -2.404 5.401 1.00 0.00 C ATOM 224 CG MET A 16 -4.088 -2.683 6.532 1.00 0.00 C ATOM 225 SD MET A 16 -2.969 -1.306 6.856 1.00 0.00 S ATOM 226 CE MET A 16 -1.700 -2.129 7.807 1.00 0.00 C ATOM 0 H MET A 16 -4.087 -0.188 4.219 1.00 0.00 H new ATOM 0 HA MET A 16 -3.701 -3.090 3.897 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.618 -1.490 5.625 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.798 -3.212 5.356 1.00 0.00 H new ATOM 0 HG2 MET A 16 -4.646 -2.911 7.440 1.00 0.00 H new ATOM 0 HG3 MET A 16 -3.502 -3.569 6.287 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.242 -1.418 8.495 1.00 0.00 H new ATOM 0 HE2 MET A 16 -2.143 -2.948 8.373 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.939 -2.524 7.134 1.00 0.00 H new ATOM 236 N GLU A 17 -5.962 -1.200 2.506 1.00 0.00 N ATOM 237 CA GLU A 17 -6.913 -1.185 1.410 1.00 0.00 C ATOM 238 C GLU A 17 -6.268 -0.611 0.156 1.00 0.00 C ATOM 239 O GLU A 17 -5.421 0.270 0.243 1.00 0.00 O ATOM 240 CB GLU A 17 -8.194 -0.421 1.775 1.00 0.00 C ATOM 241 CG GLU A 17 -8.035 1.081 1.900 1.00 0.00 C ATOM 242 CD GLU A 17 -9.335 1.756 2.279 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.170 1.975 1.382 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.531 2.050 3.478 1.00 0.00 O ATOM 0 H GLU A 17 -5.753 -0.286 2.908 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.205 -2.216 1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.950 -0.629 1.018 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.574 -0.810 2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.277 1.305 2.651 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.677 1.488 0.955 1.00 0.00 H new ATOM 251 N HIS A 18 -6.681 -1.124 -0.997 1.00 0.00 N ATOM 252 CA HIS A 18 -6.051 -0.818 -2.289 1.00 0.00 C ATOM 253 C HIS A 18 -5.772 0.678 -2.471 1.00 0.00 C ATOM 254 O HIS A 18 -4.676 1.072 -2.865 1.00 0.00 O ATOM 255 CB HIS A 18 -6.975 -1.317 -3.405 1.00 0.00 C ATOM 256 CG HIS A 18 -6.425 -1.194 -4.796 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.357 -1.929 -5.259 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.836 -0.436 -5.835 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.133 -1.627 -6.522 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.018 -0.723 -6.901 1.00 0.00 N ATOM 0 H HIS A 18 -7.468 -1.769 -1.069 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.085 -1.321 -2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.212 -2.364 -3.217 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.913 -0.764 -3.352 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.656 0.266 -5.829 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.356 -2.048 -7.143 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.083 -0.307 -7.830 1.00 0.00 H new ATOM 269 N VAL A 19 -6.763 1.491 -2.163 1.00 0.00 N ATOM 270 CA VAL A 19 -6.701 2.921 -2.422 1.00 0.00 C ATOM 271 C VAL A 19 -6.077 3.721 -1.279 1.00 0.00 C ATOM 272 O VAL A 19 -5.997 4.944 -1.360 1.00 0.00 O ATOM 273 CB VAL A 19 -8.091 3.484 -2.741 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.612 2.883 -4.033 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.054 3.221 -1.599 1.00 0.00 C ATOM 0 H VAL A 19 -7.632 1.183 -1.727 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.048 3.033 -3.288 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.008 4.564 -2.867 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.600 3.289 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.931 3.127 -4.848 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.680 1.800 -3.929 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.034 3.629 -1.848 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.140 2.147 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.682 3.698 -0.692 1.00 0.00 H new ATOM 285 N ASP A 20 -5.646 3.039 -0.222 1.00 0.00 N ATOM 286 CA ASP A 20 -5.139 3.714 0.983 1.00 0.00 C ATOM 287 C ASP A 20 -3.895 4.547 0.670 1.00 0.00 C ATOM 288 O ASP A 20 -3.562 5.489 1.385 1.00 0.00 O ATOM 289 CB ASP A 20 -4.812 2.689 2.071 1.00 0.00 C ATOM 290 CG ASP A 20 -4.660 3.307 3.447 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.693 3.590 4.089 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.515 3.474 3.914 1.00 0.00 O ATOM 0 H ASP A 20 -5.635 2.020 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.921 4.383 1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.601 1.938 2.102 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.889 2.172 1.808 1.00 0.00 H new ATOM 297 N CYS A 21 -3.192 4.180 -0.385 1.00 0.00 N ATOM 298 CA CYS A 21 -2.095 4.998 -0.876 1.00 0.00 C ATOM 299 C CYS A 21 -2.558 5.804 -2.082 1.00 0.00 C ATOM 300 O CYS A 21 -3.297 5.293 -2.923 1.00 0.00 O ATOM 301 CB CYS A 21 -0.880 4.154 -1.252 1.00 0.00 C ATOM 302 SG CYS A 21 0.624 5.155 -1.491 1.00 0.00 S ATOM 0 H CYS A 21 -3.358 3.326 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.794 5.670 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.700 3.416 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.094 3.603 -2.168 1.00 0.00 H new ATOM 307 N CYS A 22 -2.145 7.071 -2.148 1.00 0.00 N ATOM 308 CA CYS A 22 -2.462 7.948 -3.283 1.00 0.00 C ATOM 309 C CYS A 22 -2.076 7.333 -4.631 1.00 0.00 C ATOM 310 O CYS A 22 -2.604 7.735 -5.664 1.00 0.00 O ATOM 311 CB CYS A 22 -1.765 9.302 -3.146 1.00 0.00 C ATOM 312 SG CYS A 22 -2.576 10.457 -1.996 1.00 0.00 S ATOM 0 H CYS A 22 -1.585 7.518 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.544 8.081 -3.262 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.741 9.137 -2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.709 9.768 -4.130 1.00 0.00 H new ATOM 317 N HIS A 23 -1.148 6.375 -4.629 1.00 0.00 N ATOM 318 CA HIS A 23 -0.745 5.723 -5.878 1.00 0.00 C ATOM 319 C HIS A 23 -1.691 4.575 -6.221 1.00 0.00 C ATOM 320 O HIS A 23 -1.661 4.043 -7.329 1.00 0.00 O ATOM 321 CB HIS A 23 0.701 5.219 -5.818 1.00 0.00 C ATOM 322 CG HIS A 23 1.730 6.314 -5.830 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.661 6.464 -6.835 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.981 7.307 -4.945 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.439 7.495 -6.564 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.046 8.025 -5.424 1.00 0.00 N ATOM 0 H HIS A 23 -0.669 6.037 -3.794 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.803 6.474 -6.666 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.830 4.623 -4.915 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.880 4.557 -6.665 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.441 7.498 -4.029 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.259 7.845 -7.174 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.466 8.837 -4.971 1.00 0.00 H new ATOM 335 N GLY A 24 -2.513 4.188 -5.253 1.00 0.00 N ATOM 336 CA GLY A 24 -3.581 3.244 -5.507 1.00 0.00 C ATOM 337 C GLY A 24 -3.145 1.792 -5.556 1.00 0.00 C ATOM 338 O GLY A 24 -3.940 0.937 -5.913 1.00 0.00 O ATOM 0 H GLY A 24 -2.456 4.516 -4.289 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.338 3.356 -4.731 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.055 3.499 -6.455 1.00 0.00 H new ATOM 342 N VAL A 25 -1.904 1.492 -5.196 1.00 0.00 N ATOM 343 CA VAL A 25 -1.428 0.117 -5.281 1.00 0.00 C ATOM 344 C VAL A 25 -0.930 -0.391 -3.934 1.00 0.00 C ATOM 345 O VAL A 25 0.105 0.054 -3.432 1.00 0.00 O ATOM 346 CB VAL A 25 -0.300 -0.028 -6.313 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.097 -1.485 -6.460 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.721 0.552 -7.652 1.00 0.00 C ATOM 0 H VAL A 25 -1.221 2.166 -4.849 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.282 -0.482 -5.596 1.00 0.00 H new ATOM 0 HB VAL A 25 0.566 0.531 -5.959 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.897 -1.572 -7.195 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.443 -1.866 -5.499 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.764 -2.065 -6.792 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.092 0.439 -8.369 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.602 0.024 -8.016 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.956 1.610 -7.533 1.00 0.00 H new ATOM 358 N CYS A 26 -1.683 -1.309 -3.346 1.00 0.00 N ATOM 359 CA CYS A 26 -1.273 -1.958 -2.109 1.00 0.00 C ATOM 360 C CYS A 26 -0.859 -3.406 -2.351 1.00 0.00 C ATOM 361 O CYS A 26 -1.663 -4.226 -2.798 1.00 0.00 O ATOM 362 CB CYS A 26 -2.383 -1.877 -1.066 1.00 0.00 C ATOM 363 SG CYS A 26 -2.518 -0.237 -0.290 1.00 0.00 S ATOM 0 H CYS A 26 -2.584 -1.622 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.402 -1.426 -1.726 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.334 -2.129 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.202 -2.624 -0.293 1.00 0.00 H new ATOM 368 N ASP A 27 0.393 -3.712 -2.057 1.00 0.00 N ATOM 369 CA ASP A 27 0.916 -5.067 -2.202 1.00 0.00 C ATOM 370 C ASP A 27 1.907 -5.334 -1.084 1.00 0.00 C ATOM 371 O ASP A 27 2.752 -4.475 -0.822 1.00 0.00 O ATOM 372 CB ASP A 27 1.627 -5.222 -3.548 1.00 0.00 C ATOM 373 CG ASP A 27 2.049 -6.654 -3.815 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.066 -7.100 -3.240 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.365 -7.341 -4.601 1.00 0.00 O ATOM 0 H ASP A 27 1.075 -3.036 -1.713 1.00 0.00 H new ATOM 0 HA ASP A 27 0.089 -5.776 -2.154 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.966 -4.886 -4.346 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.505 -4.577 -3.569 1.00 0.00 H new ATOM 380 N SER A 28 1.817 -6.500 -0.424 1.00 0.00 N ATOM 381 CA SER A 28 2.725 -6.795 0.681 1.00 0.00 C ATOM 382 C SER A 28 2.590 -5.676 1.702 1.00 0.00 C ATOM 383 O SER A 28 3.536 -4.927 1.935 1.00 0.00 O ATOM 384 CB SER A 28 4.165 -6.927 0.176 1.00 0.00 C ATOM 385 OG SER A 28 4.238 -7.842 -0.910 1.00 0.00 O ATOM 0 H SER A 28 1.140 -7.234 -0.634 1.00 0.00 H new ATOM 0 HA SER A 28 2.468 -7.747 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.535 -5.951 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.810 -7.266 0.987 1.00 0.00 H new ATOM 0 HG SER A 28 3.739 -7.484 -1.674 1.00 0.00 H new ATOM 391 N LEU A 29 1.423 -5.622 2.350 1.00 0.00 N ATOM 392 CA LEU A 29 0.740 -4.366 2.670 1.00 0.00 C ATOM 393 C LEU A 29 1.678 -3.260 3.142 1.00 0.00 C ATOM 394 O LEU A 29 1.929 -3.059 4.332 1.00 0.00 O ATOM 395 CB LEU A 29 -0.319 -4.623 3.745 1.00 0.00 C ATOM 396 CG LEU A 29 -1.425 -5.608 3.358 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.426 -5.760 4.491 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.124 -5.162 2.084 1.00 0.00 C ATOM 0 H LEU A 29 0.923 -6.452 2.669 1.00 0.00 H new ATOM 0 HA LEU A 29 0.285 -4.016 1.743 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.180 -4.996 4.639 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.780 -3.672 4.011 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.966 -6.579 3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.204 -6.464 4.197 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.916 -6.133 5.379 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.877 -4.792 4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.906 -5.877 1.829 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.568 -4.178 2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.400 -5.110 1.271 1.00 0.00 H new ATOM 410 N PHE A 30 2.151 -2.553 2.126 1.00 0.00 N ATOM 411 CA PHE A 30 2.834 -1.279 2.204 1.00 0.00 C ATOM 412 C PHE A 30 2.531 -0.589 0.887 1.00 0.00 C ATOM 413 O PHE A 30 2.241 -1.279 -0.095 1.00 0.00 O ATOM 414 CB PHE A 30 4.352 -1.451 2.358 1.00 0.00 C ATOM 415 CG PHE A 30 4.805 -1.851 3.730 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.969 -0.898 4.721 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.082 -3.173 4.024 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.396 -1.259 5.981 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.512 -3.540 5.282 1.00 0.00 C ATOM 420 CZ PHE A 30 5.670 -2.581 6.262 1.00 0.00 C ATOM 0 H PHE A 30 2.060 -2.880 1.164 1.00 0.00 H new ATOM 0 HA PHE A 30 2.499 -0.711 3.072 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.692 -2.202 1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.839 -0.513 2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.760 0.139 4.504 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.960 -3.927 3.260 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.516 -0.507 6.747 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.725 -4.576 5.500 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.008 -2.866 7.248 1.00 0.00 H new ATOM 430 N CYS A 31 2.551 0.734 0.842 1.00 0.00 N ATOM 431 CA CYS A 31 2.342 1.416 -0.429 1.00 0.00 C ATOM 432 C CYS A 31 3.419 0.983 -1.419 1.00 0.00 C ATOM 433 O CYS A 31 4.604 1.262 -1.225 1.00 0.00 O ATOM 434 CB CYS A 31 2.348 2.936 -0.279 1.00 0.00 C ATOM 435 SG CYS A 31 2.089 3.803 -1.862 1.00 0.00 S ATOM 0 H CYS A 31 2.705 1.344 1.645 1.00 0.00 H new ATOM 0 HA CYS A 31 1.356 1.135 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.568 3.230 0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.299 3.250 0.151 1.00 0.00 H new ATOM 440 N LEU A 32 2.991 0.279 -2.461 1.00 0.00 N ATOM 441 CA LEU A 32 3.900 -0.359 -3.402 1.00 0.00 C ATOM 442 C LEU A 32 4.619 0.681 -4.265 1.00 0.00 C ATOM 443 O LEU A 32 5.805 0.542 -4.566 1.00 0.00 O ATOM 444 CB LEU A 32 3.098 -1.350 -4.266 1.00 0.00 C ATOM 445 CG LEU A 32 3.900 -2.323 -5.141 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.322 -1.663 -6.436 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.112 -2.855 -4.390 1.00 0.00 C ATOM 0 H LEU A 32 2.004 0.135 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 32 4.672 -0.901 -2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.461 -1.937 -3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.439 -0.775 -4.916 1.00 0.00 H new ATOM 0 HG LEU A 32 3.253 -3.166 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.889 -2.373 -7.038 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.437 -1.344 -6.987 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.944 -0.796 -6.216 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.664 -3.542 -5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.758 -2.024 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.783 -3.380 -3.493 1.00 0.00 H new ATOM 459 N TYR A 33 3.903 1.723 -4.648 1.00 0.00 N ATOM 460 CA TYR A 33 4.470 2.765 -5.490 1.00 0.00 C ATOM 461 C TYR A 33 4.675 4.048 -4.709 1.00 0.00 C ATOM 462 O TYR A 33 3.674 4.662 -4.299 1.00 0.00 O ATOM 463 CB TYR A 33 3.589 3.026 -6.708 1.00 0.00 C ATOM 464 CG TYR A 33 3.757 1.999 -7.795 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.890 1.997 -8.592 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.789 1.038 -8.025 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.053 1.060 -9.589 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.942 0.097 -9.019 1.00 0.00 C ATOM 469 CZ TYR A 33 4.077 0.112 -9.801 1.00 0.00 C ATOM 470 OH TYR A 33 4.241 -0.826 -10.794 1.00 0.00 O ATOM 471 OXT TYR A 33 5.840 4.446 -4.529 1.00 0.00 O ATOM 0 H TYR A 33 2.927 1.872 -4.390 1.00 0.00 H new ATOM 0 HA TYR A 33 5.442 2.413 -5.835 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.545 3.046 -6.395 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.820 4.012 -7.111 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.656 2.740 -8.430 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.898 1.025 -7.415 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.942 1.069 -10.202 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.178 -0.648 -9.185 1.00 0.00 H new ATOM 0 HH TYR A 33 3.464 -1.422 -10.812 1.00 0.00 H new TER 481 TYR A 33