USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 248 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 6 HIS : no HE2:sc= -3.7! C(o=-3.7!,f=-5.3!) USER MOD Single : A 7 ASN :FLIP amide:sc= -1.73 F(o=-3.1,f=-1.7) USER MOD Single : A 11 ASN : amide:sc= -3.13 X(o=-3.1,f=-3.3!) USER MOD Single : A 14 SER OG : rot 180:sc= -0.418! USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 157:sc= -0.149 (180deg=-1.08) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -43:sc= -0.125! USER MOD Single : A 32 SER OG : rot -159:sc= -4.81! USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.599 -6.073 6.827 1.00 0.00 N ATOM 17 CA CYS A 3 5.796 -5.376 5.782 1.00 0.00 C ATOM 18 C CYS A 3 4.423 -5.013 6.345 1.00 0.00 C ATOM 19 O CYS A 3 4.139 -5.209 7.509 1.00 0.00 O ATOM 20 CB CYS A 3 5.591 -6.290 4.571 1.00 0.00 C ATOM 21 SG CYS A 3 6.593 -7.784 4.718 1.00 0.00 S ATOM 0 HA CYS A 3 6.333 -4.477 5.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.538 -6.560 4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.857 -5.757 3.658 1.00 0.00 H new ATOM 26 N LEU A 4 3.570 -4.478 5.514 1.00 0.00 N ATOM 27 CA LEU A 4 2.223 -4.089 5.963 1.00 0.00 C ATOM 28 C LEU A 4 1.201 -5.192 5.605 1.00 0.00 C ATOM 29 O LEU A 4 1.039 -5.540 4.452 1.00 0.00 O ATOM 30 CB LEU A 4 1.854 -2.783 5.254 1.00 0.00 C ATOM 31 CG LEU A 4 2.371 -1.559 6.041 1.00 0.00 C ATOM 32 CD1 LEU A 4 3.650 -1.884 6.825 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.672 -0.413 5.075 1.00 0.00 C ATOM 0 H LEU A 4 3.762 -4.295 4.529 1.00 0.00 H new ATOM 0 HA LEU A 4 2.209 -3.954 7.045 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.277 -2.779 4.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.771 -2.718 5.144 1.00 0.00 H new ATOM 0 HG LEU A 4 1.592 -1.274 6.748 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.981 -0.997 7.365 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.448 -2.686 7.535 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.431 -2.200 6.133 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.036 0.448 5.635 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.432 -0.729 4.361 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.762 -0.140 4.540 1.00 0.00 H new ATOM 45 N PRO A 5 0.510 -5.727 6.591 1.00 0.00 N ATOM 46 CA PRO A 5 -0.525 -6.797 6.386 1.00 0.00 C ATOM 47 C PRO A 5 -1.630 -6.390 5.400 1.00 0.00 C ATOM 48 O PRO A 5 -1.912 -5.228 5.200 1.00 0.00 O ATOM 49 CB PRO A 5 -1.132 -6.999 7.782 1.00 0.00 C ATOM 50 CG PRO A 5 -0.098 -6.509 8.737 1.00 0.00 C ATOM 51 CD PRO A 5 0.649 -5.387 8.019 1.00 0.00 C ATOM 0 HA PRO A 5 -0.074 -7.692 5.959 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.063 -6.442 7.890 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.366 -8.048 7.961 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.558 -6.145 9.655 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.583 -7.312 9.019 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.216 -4.412 8.242 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.696 -5.347 8.320 1.00 0.00 H new ATOM 59 N HIS A 6 -2.249 -7.353 4.776 1.00 0.00 N ATOM 60 CA HIS A 6 -3.333 -7.047 3.802 1.00 0.00 C ATOM 61 C HIS A 6 -4.313 -6.048 4.419 1.00 0.00 C ATOM 62 O HIS A 6 -4.473 -5.977 5.622 1.00 0.00 O ATOM 63 CB HIS A 6 -4.083 -8.341 3.470 1.00 0.00 C ATOM 64 CG HIS A 6 -4.958 -8.145 2.258 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.312 -7.863 2.370 1.00 0.00 N ATOM 66 CD2 HIS A 6 -4.701 -8.213 0.905 1.00 0.00 C ATOM 67 CE1 HIS A 6 -6.814 -7.776 1.125 1.00 0.00 C ATOM 68 NE2 HIS A 6 -5.875 -7.981 0.201 1.00 0.00 N ATOM 0 H HIS A 6 -2.049 -8.345 4.900 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.900 -6.620 2.897 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.370 -9.145 3.286 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.692 -8.644 4.321 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -6.832 -7.743 3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -3.737 -8.415 0.462 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -7.850 -7.566 0.902 1.00 0.00 H new ATOM 76 N ASN A 7 -4.982 -5.291 3.598 1.00 0.00 N ATOM 77 CA ASN A 7 -5.972 -4.306 4.112 1.00 0.00 C ATOM 78 C ASN A 7 -5.286 -3.226 4.963 1.00 0.00 C ATOM 79 O ASN A 7 -5.944 -2.484 5.663 1.00 0.00 O ATOM 80 CB ASN A 7 -7.015 -5.032 4.965 1.00 0.00 C ATOM 81 CG ASN A 7 -8.274 -4.168 5.069 1.00 0.00 C ATOM 82 OD1 ASN A 7 -9.181 -4.246 4.134 1.00 0.00 O flip ATOM 83 ND2 ASN A 7 -8.431 -3.412 6.006 1.00 0.00 N flip ATOM 0 H ASN A 7 -4.885 -5.312 2.583 1.00 0.00 H new ATOM 0 HA ASN A 7 -6.451 -3.824 3.260 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.258 -5.997 4.520 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.614 -5.231 5.959 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.722 -3.351 6.737 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.272 -2.838 6.063 1.00 0.00 H new ATOM 90 N ARG A 8 -3.979 -3.115 4.913 1.00 0.00 N ATOM 91 CA ARG A 8 -3.298 -2.059 5.733 1.00 0.00 C ATOM 92 C ARG A 8 -3.083 -0.806 4.887 1.00 0.00 C ATOM 93 O ARG A 8 -3.035 -0.861 3.684 1.00 0.00 O ATOM 94 CB ARG A 8 -1.942 -2.550 6.230 1.00 0.00 C ATOM 95 CG ARG A 8 -1.549 -1.773 7.489 1.00 0.00 C ATOM 96 CD ARG A 8 -2.166 -2.444 8.719 1.00 0.00 C ATOM 97 NE ARG A 8 -2.276 -1.452 9.820 1.00 0.00 N ATOM 98 CZ ARG A 8 -2.423 -1.862 11.048 1.00 0.00 C ATOM 99 NH1 ARG A 8 -2.418 -3.139 11.312 1.00 0.00 N ATOM 100 NH2 ARG A 8 -2.567 -0.995 12.012 1.00 0.00 N ATOM 0 H ARG A 8 -3.362 -3.699 4.350 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.934 -1.832 6.589 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.987 -3.617 6.447 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.188 -2.414 5.455 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.464 -1.741 7.585 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.893 -0.741 7.414 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.151 -2.842 8.474 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.551 -3.287 9.034 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.237 -0.454 9.615 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.299 -3.815 10.558 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.533 -3.462 12.273 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.565 0.004 11.804 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.682 -1.316 12.973 1.00 0.00 H new ATOM 114 N PHE A 9 -2.952 0.323 5.515 1.00 0.00 N ATOM 115 CA PHE A 9 -2.740 1.583 4.744 1.00 0.00 C ATOM 116 C PHE A 9 -1.267 1.727 4.346 1.00 0.00 C ATOM 117 O PHE A 9 -0.375 1.550 5.150 1.00 0.00 O ATOM 118 CB PHE A 9 -3.185 2.778 5.586 1.00 0.00 C ATOM 119 CG PHE A 9 -4.696 2.811 5.617 1.00 0.00 C ATOM 120 CD1 PHE A 9 -5.401 3.480 4.608 1.00 0.00 C ATOM 121 CD2 PHE A 9 -5.390 2.159 6.642 1.00 0.00 C ATOM 122 CE1 PHE A 9 -6.800 3.500 4.628 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.790 2.179 6.661 1.00 0.00 C ATOM 124 CZ PHE A 9 -7.495 2.849 5.654 1.00 0.00 C ATOM 0 H PHE A 9 -2.982 0.433 6.529 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.336 1.547 3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.788 2.697 6.598 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.795 3.704 5.164 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.865 3.980 3.815 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.846 1.641 7.418 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.344 4.018 3.852 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.326 1.677 7.453 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.575 2.864 5.669 1.00 0.00 H new ATOM 134 N CYS A 10 -1.012 2.045 3.106 1.00 0.00 N ATOM 135 CA CYS A 10 0.390 2.200 2.636 1.00 0.00 C ATOM 136 C CYS A 10 0.422 3.150 1.440 1.00 0.00 C ATOM 137 O CYS A 10 -0.560 3.777 1.115 1.00 0.00 O ATOM 138 CB CYS A 10 0.900 0.833 2.192 1.00 0.00 C ATOM 139 SG CYS A 10 -0.245 0.127 0.980 1.00 0.00 S ATOM 0 H CYS A 10 -1.724 2.205 2.393 1.00 0.00 H new ATOM 0 HA CYS A 10 1.011 2.600 3.437 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.895 0.928 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.991 0.170 3.052 1.00 0.00 H new ATOM 144 N ASN A 11 1.538 3.231 0.769 1.00 0.00 N ATOM 145 CA ASN A 11 1.638 4.098 -0.444 1.00 0.00 C ATOM 146 C ASN A 11 2.393 3.309 -1.518 1.00 0.00 C ATOM 147 O ASN A 11 3.398 2.682 -1.248 1.00 0.00 O ATOM 148 CB ASN A 11 2.364 5.411 -0.126 1.00 0.00 C ATOM 149 CG ASN A 11 1.436 6.326 0.681 1.00 0.00 C ATOM 150 OD1 ASN A 11 0.280 6.008 0.886 1.00 0.00 O ATOM 151 ND2 ASN A 11 1.890 7.462 1.137 1.00 0.00 N ATOM 0 H ASN A 11 2.393 2.730 1.010 1.00 0.00 H new ATOM 0 HA ASN A 11 0.641 4.363 -0.796 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.274 5.208 0.439 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.666 5.905 -1.050 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.275 8.082 1.665 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.859 7.730 0.966 1.00 0.00 H new ATOM 158 N ALA A 12 1.907 3.319 -2.728 1.00 0.00 N ATOM 159 CA ALA A 12 2.582 2.552 -3.814 1.00 0.00 C ATOM 160 C ALA A 12 4.045 2.970 -3.898 1.00 0.00 C ATOM 161 O ALA A 12 4.857 2.306 -4.513 1.00 0.00 O ATOM 162 CB ALA A 12 1.882 2.832 -5.151 1.00 0.00 C ATOM 0 H ALA A 12 1.069 3.826 -3.013 1.00 0.00 H new ATOM 0 HA ALA A 12 2.526 1.485 -3.597 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.376 2.271 -5.945 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.838 2.526 -5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.935 3.898 -5.373 1.00 0.00 H new ATOM 168 N LEU A 13 4.378 4.085 -3.316 1.00 0.00 N ATOM 169 CA LEU A 13 5.779 4.580 -3.389 1.00 0.00 C ATOM 170 C LEU A 13 6.310 4.898 -1.983 1.00 0.00 C ATOM 171 O LEU A 13 7.386 4.478 -1.609 1.00 0.00 O ATOM 172 CB LEU A 13 5.756 5.844 -4.263 1.00 0.00 C ATOM 173 CG LEU A 13 7.167 6.272 -4.717 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.120 6.397 -3.526 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.728 5.253 -5.717 1.00 0.00 C ATOM 0 H LEU A 13 3.737 4.679 -2.790 1.00 0.00 H new ATOM 0 HA LEU A 13 6.440 3.826 -3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.134 5.665 -5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.294 6.659 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 13 7.083 7.248 -5.194 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.106 6.700 -3.879 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.738 7.145 -2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.196 5.435 -3.018 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.724 5.563 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.786 4.273 -5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.073 5.198 -6.587 1.00 0.00 H new ATOM 187 N SER A 14 5.583 5.654 -1.209 1.00 0.00 N ATOM 188 CA SER A 14 6.076 6.019 0.154 1.00 0.00 C ATOM 189 C SER A 14 5.648 4.981 1.195 1.00 0.00 C ATOM 190 O SER A 14 5.022 3.985 0.885 1.00 0.00 O ATOM 191 CB SER A 14 5.494 7.379 0.537 1.00 0.00 C ATOM 192 OG SER A 14 5.664 7.588 1.932 1.00 0.00 O ATOM 0 H SER A 14 4.670 6.036 -1.458 1.00 0.00 H new ATOM 0 HA SER A 14 7.165 6.054 0.134 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.991 8.171 -0.024 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.436 7.420 0.278 1.00 0.00 H new ATOM 0 HG SER A 14 5.293 8.461 2.180 1.00 0.00 H new ATOM 198 N GLY A 15 5.988 5.216 2.435 1.00 0.00 N ATOM 199 CA GLY A 15 5.609 4.268 3.518 1.00 0.00 C ATOM 200 C GLY A 15 6.252 2.901 3.276 1.00 0.00 C ATOM 201 O GLY A 15 6.703 2.599 2.189 1.00 0.00 O ATOM 0 H GLY A 15 6.517 6.032 2.744 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.928 4.662 4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.525 4.165 3.558 1.00 0.00 H new ATOM 205 N PRO A 16 6.279 2.074 4.290 1.00 0.00 N ATOM 206 CA PRO A 16 6.856 0.702 4.199 1.00 0.00 C ATOM 207 C PRO A 16 6.263 -0.092 3.034 1.00 0.00 C ATOM 208 O PRO A 16 5.418 0.392 2.305 1.00 0.00 O ATOM 209 CB PRO A 16 6.481 0.049 5.534 1.00 0.00 C ATOM 210 CG PRO A 16 6.248 1.180 6.480 1.00 0.00 C ATOM 211 CD PRO A 16 5.763 2.361 5.640 1.00 0.00 C ATOM 0 HA PRO A 16 7.931 0.728 4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.588 -0.568 5.432 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.279 -0.602 5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.507 0.909 7.232 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.164 1.434 7.013 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.675 2.434 5.644 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.148 3.307 6.022 1.00 0.00 H new ATOM 219 N ARG A 17 6.710 -1.304 2.847 1.00 0.00 N ATOM 220 CA ARG A 17 6.198 -2.133 1.736 1.00 0.00 C ATOM 221 C ARG A 17 5.224 -3.176 2.289 1.00 0.00 C ATOM 222 O ARG A 17 5.318 -3.579 3.430 1.00 0.00 O ATOM 223 CB ARG A 17 7.361 -2.850 1.046 1.00 0.00 C ATOM 224 CG ARG A 17 8.675 -2.052 1.215 1.00 0.00 C ATOM 225 CD ARG A 17 9.611 -2.752 2.222 1.00 0.00 C ATOM 226 NE ARG A 17 10.128 -1.746 3.203 1.00 0.00 N ATOM 227 CZ ARG A 17 9.789 -1.804 4.470 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.987 -2.742 4.902 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.254 -0.918 5.308 1.00 0.00 N ATOM 0 H ARG A 17 7.417 -1.754 3.428 1.00 0.00 H new ATOM 0 HA ARG A 17 5.687 -1.493 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.480 -3.848 1.467 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.140 -2.975 -0.014 1.00 0.00 H new ATOM 0 HG2 ARG A 17 9.175 -1.957 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 17 8.452 -1.042 1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 17 9.074 -3.543 2.745 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.441 -3.224 1.696 1.00 0.00 H new ATOM 0 HE ARG A 17 10.752 -1.006 2.883 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.619 -3.437 4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.730 -2.779 5.888 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.879 -0.183 4.978 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.992 -0.961 6.293 1.00 0.00 H new ATOM 243 N CYS A 18 4.298 -3.627 1.488 1.00 0.00 N ATOM 244 CA CYS A 18 3.340 -4.647 1.952 1.00 0.00 C ATOM 245 C CYS A 18 4.058 -6.005 1.978 1.00 0.00 C ATOM 246 O CYS A 18 5.103 -6.163 1.379 1.00 0.00 O ATOM 247 CB CYS A 18 2.208 -4.700 0.960 1.00 0.00 C ATOM 248 SG CYS A 18 1.294 -3.135 0.934 1.00 0.00 S ATOM 0 H CYS A 18 4.170 -3.323 0.523 1.00 0.00 H new ATOM 0 HA CYS A 18 2.960 -4.411 2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.601 -4.913 -0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.532 -5.516 1.217 1.00 0.00 H new ATOM 253 N CYS A 19 3.535 -6.980 2.670 1.00 0.00 N ATOM 254 CA CYS A 19 4.235 -8.303 2.727 1.00 0.00 C ATOM 255 C CYS A 19 3.871 -9.163 1.513 1.00 0.00 C ATOM 256 O CYS A 19 3.313 -8.705 0.531 1.00 0.00 O ATOM 257 CB CYS A 19 3.843 -9.054 4.009 1.00 0.00 C ATOM 258 SG CYS A 19 5.253 -9.240 5.154 1.00 0.00 S ATOM 0 H CYS A 19 2.662 -6.923 3.195 1.00 0.00 H new ATOM 0 HA CYS A 19 5.309 -8.116 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.037 -8.518 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.456 -10.039 3.748 1.00 0.00 H new ATOM 263 N SER A 20 4.209 -10.416 1.593 1.00 0.00 N ATOM 264 CA SER A 20 3.940 -11.357 0.470 1.00 0.00 C ATOM 265 C SER A 20 2.441 -11.614 0.322 1.00 0.00 C ATOM 266 O SER A 20 1.711 -11.711 1.290 1.00 0.00 O ATOM 267 CB SER A 20 4.654 -12.680 0.744 1.00 0.00 C ATOM 268 OG SER A 20 5.999 -12.420 1.124 1.00 0.00 O ATOM 0 H SER A 20 4.668 -10.837 2.401 1.00 0.00 H new ATOM 0 HA SER A 20 4.308 -10.912 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.140 -13.226 1.535 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.631 -13.310 -0.145 1.00 0.00 H new ATOM 0 HG SER A 20 6.458 -13.267 1.302 1.00 0.00 H new ATOM 274 N GLY A 21 1.989 -11.741 -0.896 1.00 0.00 N ATOM 275 CA GLY A 21 0.548 -12.012 -1.145 1.00 0.00 C ATOM 276 C GLY A 21 -0.263 -10.724 -1.009 1.00 0.00 C ATOM 277 O GLY A 21 -1.436 -10.690 -1.324 1.00 0.00 O ATOM 0 H GLY A 21 2.563 -11.668 -1.736 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.416 -12.429 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.183 -12.756 -0.437 1.00 0.00 H new ATOM 281 N LEU A 22 0.341 -9.664 -0.533 1.00 0.00 N ATOM 282 CA LEU A 22 -0.418 -8.388 -0.373 1.00 0.00 C ATOM 283 C LEU A 22 0.172 -7.337 -1.327 1.00 0.00 C ATOM 284 O LEU A 22 1.350 -7.355 -1.626 1.00 0.00 O ATOM 285 CB LEU A 22 -0.307 -7.898 1.084 1.00 0.00 C ATOM 286 CG LEU A 22 0.268 -9.004 1.987 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.568 -8.420 3.368 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.739 -10.154 2.139 1.00 0.00 C ATOM 0 H LEU A 22 1.320 -9.627 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.470 -8.549 -0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.332 -7.016 1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.290 -7.598 1.448 1.00 0.00 H new ATOM 0 HG LEU A 22 1.180 -9.389 1.532 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.976 -9.199 4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.294 -7.612 3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.351 -8.031 3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.315 -10.926 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.659 -9.776 2.586 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.959 -10.577 1.159 1.00 0.00 H new ATOM 300 N LYS A 23 -0.635 -6.420 -1.805 1.00 0.00 N ATOM 301 CA LYS A 23 -0.116 -5.368 -2.739 1.00 0.00 C ATOM 302 C LYS A 23 -0.613 -3.996 -2.297 1.00 0.00 C ATOM 303 O LYS A 23 -1.708 -3.854 -1.807 1.00 0.00 O ATOM 304 CB LYS A 23 -0.603 -5.640 -4.159 1.00 0.00 C ATOM 305 CG LYS A 23 0.418 -6.489 -4.939 1.00 0.00 C ATOM 306 CD LYS A 23 0.671 -5.851 -6.309 1.00 0.00 C ATOM 307 CE LYS A 23 1.625 -6.731 -7.116 1.00 0.00 C ATOM 308 NZ LYS A 23 1.102 -8.125 -7.148 1.00 0.00 N ATOM 0 H LYS A 23 -1.630 -6.354 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 23 0.974 -5.390 -2.719 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.562 -6.157 -4.126 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.768 -4.696 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.351 -6.559 -4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.043 -7.505 -5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.270 -5.731 -6.845 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.096 -4.855 -6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.724 -6.344 -8.130 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.619 -6.714 -6.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.493 -8.623 -7.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.383 -8.621 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.064 -8.105 -7.215 1.00 0.00 H new ATOM 322 N CYS A 24 0.184 -2.982 -2.466 1.00 0.00 N ATOM 323 CA CYS A 24 -0.248 -1.623 -2.038 1.00 0.00 C ATOM 324 C CYS A 24 -0.955 -0.889 -3.184 1.00 0.00 C ATOM 325 O CYS A 24 -0.329 -0.307 -4.047 1.00 0.00 O ATOM 326 CB CYS A 24 0.988 -0.822 -1.618 1.00 0.00 C ATOM 327 SG CYS A 24 0.489 0.714 -0.807 1.00 0.00 S ATOM 0 H CYS A 24 1.114 -3.033 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.945 -1.720 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.603 -1.416 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.600 -0.598 -2.492 1.00 0.00 H new ATOM 332 N LYS A 25 -2.262 -0.899 -3.180 1.00 0.00 N ATOM 333 CA LYS A 25 -3.037 -0.190 -4.243 1.00 0.00 C ATOM 334 C LYS A 25 -3.451 1.191 -3.742 1.00 0.00 C ATOM 335 O LYS A 25 -3.694 1.384 -2.572 1.00 0.00 O ATOM 336 CB LYS A 25 -4.266 -1.028 -4.608 1.00 0.00 C ATOM 337 CG LYS A 25 -5.545 -0.163 -4.769 1.00 0.00 C ATOM 338 CD LYS A 25 -6.151 -0.349 -6.169 1.00 0.00 C ATOM 339 CE LYS A 25 -7.010 -1.613 -6.207 1.00 0.00 C ATOM 340 NZ LYS A 25 -7.727 -1.677 -7.512 1.00 0.00 N ATOM 0 H LYS A 25 -2.832 -1.373 -2.479 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.421 -0.060 -5.133 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.074 -1.564 -5.537 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.433 -1.779 -3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.277 -0.441 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.303 0.888 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.756 0.519 -6.430 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.356 -0.418 -6.911 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.385 -2.496 -6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.726 -1.606 -5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.314 -2.535 -7.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.334 -0.839 -7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.035 -1.702 -8.288 1.00 0.00 H new ATOM 354 N GLU A 26 -3.542 2.148 -4.628 1.00 0.00 N ATOM 355 CA GLU A 26 -3.948 3.514 -4.232 1.00 0.00 C ATOM 356 C GLU A 26 -5.474 3.646 -4.299 1.00 0.00 C ATOM 357 O GLU A 26 -6.082 3.435 -5.330 1.00 0.00 O ATOM 358 CB GLU A 26 -3.305 4.525 -5.184 1.00 0.00 C ATOM 359 CG GLU A 26 -1.801 4.601 -4.909 1.00 0.00 C ATOM 360 CD GLU A 26 -1.197 3.198 -4.988 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.418 2.533 -5.986 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.531 2.806 -4.042 1.00 0.00 O ATOM 0 H GLU A 26 -3.348 2.032 -5.623 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.619 3.707 -3.211 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.482 4.230 -6.218 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.760 5.506 -5.050 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.320 5.257 -5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.622 5.031 -3.923 1.00 0.00 H new ATOM 369 N LEU A 27 -6.097 4.007 -3.207 1.00 0.00 N ATOM 370 CA LEU A 27 -7.576 4.172 -3.195 1.00 0.00 C ATOM 371 C LEU A 27 -7.898 5.639 -3.480 1.00 0.00 C ATOM 372 O LEU A 27 -9.040 6.022 -3.643 1.00 0.00 O ATOM 373 CB LEU A 27 -8.104 3.793 -1.814 1.00 0.00 C ATOM 374 CG LEU A 27 -8.762 2.407 -1.822 1.00 0.00 C ATOM 375 CD1 LEU A 27 -9.887 2.348 -2.869 1.00 0.00 C ATOM 376 CD2 LEU A 27 -7.703 1.345 -2.128 1.00 0.00 C ATOM 0 H LEU A 27 -5.637 4.196 -2.316 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.040 3.535 -3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.285 3.803 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.828 4.538 -1.483 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.198 2.215 -0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.341 1.357 -2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.643 3.096 -2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.475 2.549 -3.858 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.168 0.359 -2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -7.260 1.544 -3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.926 1.375 -1.364 1.00 0.00 H new ATOM 388 N SER A 28 -6.885 6.456 -3.541 1.00 0.00 N ATOM 389 CA SER A 28 -7.085 7.904 -3.814 1.00 0.00 C ATOM 390 C SER A 28 -5.719 8.534 -4.068 1.00 0.00 C ATOM 391 O SER A 28 -4.743 7.841 -4.279 1.00 0.00 O ATOM 392 CB SER A 28 -7.741 8.581 -2.607 1.00 0.00 C ATOM 393 OG SER A 28 -8.757 7.735 -2.086 1.00 0.00 O ATOM 0 H SER A 28 -5.913 6.177 -3.411 1.00 0.00 H new ATOM 0 HA SER A 28 -7.733 8.032 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.994 8.785 -1.840 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.167 9.540 -2.901 1.00 0.00 H new ATOM 0 HG SER A 28 -9.278 7.356 -2.825 1.00 0.00 H new ATOM 399 N ILE A 29 -5.629 9.833 -4.050 1.00 0.00 N ATOM 400 CA ILE A 29 -4.324 10.476 -4.288 1.00 0.00 C ATOM 401 C ILE A 29 -3.377 10.124 -3.133 1.00 0.00 C ATOM 402 O ILE A 29 -2.223 9.806 -3.344 1.00 0.00 O ATOM 403 CB ILE A 29 -4.537 11.994 -4.387 1.00 0.00 C ATOM 404 CG1 ILE A 29 -4.396 12.660 -3.011 1.00 0.00 C ATOM 405 CG2 ILE A 29 -5.937 12.284 -4.939 1.00 0.00 C ATOM 406 CD1 ILE A 29 -4.664 14.162 -3.147 1.00 0.00 C ATOM 0 H ILE A 29 -6.406 10.471 -3.880 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.879 10.123 -5.218 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.777 12.400 -5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.098 12.216 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.395 12.492 -2.613 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.085 13.362 -5.008 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.037 11.840 -5.929 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.686 11.857 -4.273 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.565 14.639 -2.172 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.944 14.599 -3.839 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.674 14.319 -3.527 1.00 0.00 H new ATOM 418 N TRP A 30 -3.859 10.182 -1.914 1.00 0.00 N ATOM 419 CA TRP A 30 -2.995 9.858 -0.741 1.00 0.00 C ATOM 420 C TRP A 30 -3.542 8.637 0.020 1.00 0.00 C ATOM 421 O TRP A 30 -3.262 8.460 1.190 1.00 0.00 O ATOM 422 CB TRP A 30 -2.950 11.074 0.198 1.00 0.00 C ATOM 423 CG TRP A 30 -4.201 11.904 0.083 1.00 0.00 C ATOM 424 CD1 TRP A 30 -4.208 13.246 -0.103 1.00 0.00 C ATOM 425 CD2 TRP A 30 -5.609 11.502 0.152 1.00 0.00 C ATOM 426 NE1 TRP A 30 -5.516 13.689 -0.162 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.415 12.656 -0.011 1.00 0.00 C ATOM 428 CE3 TRP A 30 -6.262 10.270 0.334 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.810 12.588 0.003 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.668 10.198 0.350 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.438 11.354 0.183 1.00 0.00 C ATOM 0 H TRP A 30 -4.818 10.441 -1.683 1.00 0.00 H new ATOM 0 HA TRP A 30 -1.992 9.620 -1.095 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.829 10.736 1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.081 11.688 -0.040 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -3.331 13.870 -0.191 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.783 14.663 -0.301 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.679 9.370 0.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -8.399 13.484 -0.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.155 9.245 0.492 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.516 11.292 0.193 1.00 0.00 H new ATOM 442 N ASP A 31 -4.326 7.799 -0.618 1.00 0.00 N ATOM 443 CA ASP A 31 -4.889 6.605 0.098 1.00 0.00 C ATOM 444 C ASP A 31 -4.506 5.317 -0.617 1.00 0.00 C ATOM 445 O ASP A 31 -4.780 5.135 -1.783 1.00 0.00 O ATOM 446 CB ASP A 31 -6.414 6.687 0.146 1.00 0.00 C ATOM 447 CG ASP A 31 -6.966 5.478 0.906 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.183 4.604 1.241 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.163 5.447 1.138 1.00 0.00 O ATOM 0 H ASP A 31 -4.600 7.888 -1.597 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.479 6.602 1.108 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.724 7.610 0.635 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.820 6.711 -0.865 1.00 0.00 H new ATOM 454 N SER A 32 -3.896 4.412 0.088 1.00 0.00 N ATOM 455 CA SER A 32 -3.512 3.113 -0.521 1.00 0.00 C ATOM 456 C SER A 32 -3.706 2.018 0.518 1.00 0.00 C ATOM 457 O SER A 32 -3.630 2.269 1.703 1.00 0.00 O ATOM 458 CB SER A 32 -2.049 3.162 -0.946 1.00 0.00 C ATOM 459 OG SER A 32 -1.956 3.499 -2.316 1.00 0.00 O ATOM 0 H SER A 32 -3.644 4.517 1.071 1.00 0.00 H new ATOM 0 HA SER A 32 -4.129 2.912 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.511 3.895 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.577 2.196 -0.768 1.00 0.00 H new ATOM 0 HG SER A 32 -1.088 3.209 -2.666 1.00 0.00 H new ATOM 465 N ARG A 33 -3.955 0.806 0.101 1.00 0.00 N ATOM 466 CA ARG A 33 -4.146 -0.272 1.111 1.00 0.00 C ATOM 467 C ARG A 33 -3.457 -1.557 0.628 1.00 0.00 C ATOM 468 O ARG A 33 -3.559 -1.920 -0.524 1.00 0.00 O ATOM 469 CB ARG A 33 -5.646 -0.500 1.300 1.00 0.00 C ATOM 470 CG ARG A 33 -5.879 -1.334 2.558 1.00 0.00 C ATOM 471 CD ARG A 33 -7.387 -1.507 2.802 1.00 0.00 C ATOM 472 NE ARG A 33 -7.989 -2.392 1.756 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.286 -2.595 1.740 1.00 0.00 C ATOM 474 NH1 ARG A 33 -10.047 -2.039 2.642 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.825 -3.363 0.829 1.00 0.00 N ATOM 0 H ARG A 33 -4.033 0.520 -0.875 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.702 0.015 2.064 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.162 0.456 1.384 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.060 -1.011 0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.405 -2.310 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.417 -0.848 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.555 -1.936 3.790 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.877 -0.534 2.789 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.393 -2.836 1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.635 -1.445 3.362 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.054 -2.198 2.628 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.237 -3.809 0.125 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.833 -3.516 0.823 1.00 0.00 H new ATOM 489 N CYS A 34 -2.743 -2.251 1.489 1.00 0.00 N ATOM 490 CA CYS A 34 -2.063 -3.493 1.030 1.00 0.00 C ATOM 491 C CYS A 34 -3.104 -4.482 0.522 1.00 0.00 C ATOM 492 O CYS A 34 -3.724 -5.197 1.285 1.00 0.00 O ATOM 493 CB CYS A 34 -1.266 -4.154 2.163 1.00 0.00 C ATOM 494 SG CYS A 34 0.161 -3.133 2.608 1.00 0.00 S ATOM 0 H CYS A 34 -2.608 -2.011 2.471 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.370 -3.219 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.907 -4.294 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.931 -5.143 1.852 1.00 0.00 H new ATOM 499 N LEU A 35 -3.289 -4.545 -0.763 1.00 0.00 N ATOM 500 CA LEU A 35 -4.283 -5.513 -1.314 1.00 0.00 C ATOM 501 C LEU A 35 -4.155 -5.590 -2.840 1.00 0.00 C ATOM 502 O LEU A 35 -4.272 -4.599 -3.533 1.00 0.00 O ATOM 503 CB LEU A 35 -5.710 -5.111 -0.871 1.00 0.00 C ATOM 504 CG LEU A 35 -6.457 -4.324 -1.955 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.906 -4.114 -1.510 1.00 0.00 C ATOM 506 CD2 LEU A 35 -5.803 -2.959 -2.140 1.00 0.00 C ATOM 0 H LEU A 35 -2.802 -3.975 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.082 -6.509 -0.919 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.277 -6.008 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.650 -4.509 0.036 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.424 -4.879 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.444 -3.555 -2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -8.385 -5.082 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.922 -3.555 -0.574 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -6.336 -2.402 -2.911 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.842 -2.407 -1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -4.764 -3.091 -2.441 1.00 0.00 H new