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 :FLIP no HE2:sc= 0.156 F(o=-0.58,f=0.16) USER MOD Single : A 7 ASN : amide:sc= -0.153 K(o=-0.15,f=-0.84) USER MOD Single : A 11 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.8!) USER MOD Single : A 14 SER OG : rot -107:sc= 0.00261 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -179:sc= -3.16! (180deg=-3.16!) USER MOD Single : A 25 LYS NZ :NH3+ -155:sc= -0.0936 (180deg=-0.532) USER MOD Single : A 28 SER OG : rot 180:sc= -3.08! USER MOD Single : A 32 SER OG : rot -172:sc= -0.696 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 5.919 -7.174 6.946 1.00 0.00 N ATOM 17 CA CYS A 3 5.627 -6.063 5.999 1.00 0.00 C ATOM 18 C CYS A 3 4.354 -5.363 6.446 1.00 0.00 C ATOM 19 O CYS A 3 4.015 -5.340 7.612 1.00 0.00 O ATOM 20 CB CYS A 3 5.413 -6.649 4.605 1.00 0.00 C ATOM 21 SG CYS A 3 6.611 -7.968 4.317 1.00 0.00 S ATOM 0 HA CYS A 3 6.455 -5.354 5.981 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.399 -7.038 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.525 -5.870 3.850 1.00 0.00 H new ATOM 26 N LEU A 4 3.645 -4.806 5.524 1.00 0.00 N ATOM 27 CA LEU A 4 2.389 -4.119 5.871 1.00 0.00 C ATOM 28 C LEU A 4 1.252 -5.153 5.863 1.00 0.00 C ATOM 29 O LEU A 4 1.026 -5.822 4.873 1.00 0.00 O ATOM 30 CB LEU A 4 2.083 -3.023 4.828 1.00 0.00 C ATOM 31 CG LEU A 4 2.596 -1.614 5.254 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.579 -0.528 4.886 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.853 -1.521 6.758 1.00 0.00 C ATOM 0 H LEU A 4 3.884 -4.797 4.533 1.00 0.00 H new ATOM 0 HA LEU A 4 2.481 -3.658 6.855 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.540 -3.297 3.877 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.007 -2.977 4.663 1.00 0.00 H new ATOM 0 HG LEU A 4 3.533 -1.461 4.719 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.960 0.446 5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.418 -0.531 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.635 -0.726 5.395 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.209 -0.521 7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.928 -1.721 7.298 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.606 -2.255 7.045 1.00 0.00 H new ATOM 45 N PRO A 5 0.541 -5.286 6.959 1.00 0.00 N ATOM 46 CA PRO A 5 -0.591 -6.256 7.081 1.00 0.00 C ATOM 47 C PRO A 5 -1.675 -6.047 6.018 1.00 0.00 C ATOM 48 O PRO A 5 -1.896 -4.955 5.531 1.00 0.00 O ATOM 49 CB PRO A 5 -1.158 -5.998 8.484 1.00 0.00 C ATOM 50 CG PRO A 5 -0.043 -5.357 9.236 1.00 0.00 C ATOM 51 CD PRO A 5 0.736 -4.539 8.210 1.00 0.00 C ATOM 0 HA PRO A 5 -0.247 -7.280 6.932 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.032 -5.348 8.444 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.473 -6.927 8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.425 -4.721 10.034 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.595 -6.107 9.704 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.354 -3.521 8.134 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.791 -4.464 8.473 1.00 0.00 H new ATOM 59 N HIS A 6 -2.330 -7.110 5.653 1.00 0.00 N ATOM 60 CA HIS A 6 -3.392 -7.050 4.611 1.00 0.00 C ATOM 61 C HIS A 6 -4.369 -5.893 4.862 1.00 0.00 C ATOM 62 O HIS A 6 -4.892 -5.719 5.944 1.00 0.00 O ATOM 63 CB HIS A 6 -4.164 -8.371 4.630 1.00 0.00 C ATOM 64 CG HIS A 6 -5.233 -8.355 3.576 1.00 0.00 C ATOM 65 ND1 HIS A 6 -5.236 -7.909 2.280 1.00 0.00 N flip ATOM 66 CD2 HIS A 6 -6.503 -8.870 3.803 1.00 0.00 C flip ATOM 67 CE1 HIS A 6 -6.481 -8.145 1.709 1.00 0.00 C flip ATOM 68 NE2 HIS A 6 -7.208 -8.724 2.665 1.00 0.00 N flip ATOM 0 H HIS A 6 -2.171 -8.040 6.041 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.919 -6.884 3.643 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.482 -9.203 4.455 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.612 -8.526 5.612 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -4.446 -7.471 1.807 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -6.860 -9.307 4.724 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -6.794 -7.909 0.703 1.00 0.00 H new ATOM 76 N ASN A 7 -4.638 -5.132 3.834 1.00 0.00 N ATOM 77 CA ASN A 7 -5.607 -3.996 3.926 1.00 0.00 C ATOM 78 C ASN A 7 -5.192 -2.954 4.976 1.00 0.00 C ATOM 79 O ASN A 7 -6.030 -2.291 5.555 1.00 0.00 O ATOM 80 CB ASN A 7 -6.999 -4.552 4.268 1.00 0.00 C ATOM 81 CG ASN A 7 -7.978 -4.248 3.130 1.00 0.00 C ATOM 82 OD1 ASN A 7 -7.898 -3.211 2.501 1.00 0.00 O ATOM 83 ND2 ASN A 7 -8.907 -5.116 2.840 1.00 0.00 N ATOM 0 H ASN A 7 -4.217 -5.252 2.913 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.621 -3.490 2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.940 -5.628 4.430 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.359 -4.109 5.197 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.566 -4.925 2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.974 -5.986 3.368 1.00 0.00 H new ATOM 90 N ARG A 8 -3.923 -2.755 5.199 1.00 0.00 N ATOM 91 CA ARG A 8 -3.512 -1.706 6.180 1.00 0.00 C ATOM 92 C ARG A 8 -3.156 -0.453 5.389 1.00 0.00 C ATOM 93 O ARG A 8 -3.063 -0.484 4.181 1.00 0.00 O ATOM 94 CB ARG A 8 -2.305 -2.174 6.998 1.00 0.00 C ATOM 95 CG ARG A 8 -1.988 -1.139 8.086 1.00 0.00 C ATOM 96 CD ARG A 8 -0.944 -1.701 9.040 1.00 0.00 C ATOM 97 NE ARG A 8 -0.750 -0.779 10.196 1.00 0.00 N ATOM 98 CZ ARG A 8 -0.543 -1.263 11.392 1.00 0.00 C ATOM 99 NH1 ARG A 8 -0.674 -2.544 11.613 1.00 0.00 N ATOM 100 NH2 ARG A 8 -0.231 -0.466 12.378 1.00 0.00 N ATOM 0 H ARG A 8 -3.160 -3.264 4.753 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.324 -1.504 6.878 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.515 -3.142 7.453 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.441 -2.308 6.347 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.621 -0.219 7.631 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.895 -0.883 8.634 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.258 -2.682 9.397 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.001 -1.841 8.515 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.779 0.231 10.053 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.938 -3.169 10.851 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.512 -2.920 12.547 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.148 0.538 12.216 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.070 -0.847 13.310 1.00 0.00 H new ATOM 114 N PHE A 9 -2.966 0.649 6.043 1.00 0.00 N ATOM 115 CA PHE A 9 -2.628 1.897 5.306 1.00 0.00 C ATOM 116 C PHE A 9 -1.227 1.768 4.695 1.00 0.00 C ATOM 117 O PHE A 9 -0.289 1.367 5.349 1.00 0.00 O ATOM 118 CB PHE A 9 -2.673 3.079 6.279 1.00 0.00 C ATOM 119 CG PHE A 9 -4.108 3.342 6.666 1.00 0.00 C ATOM 120 CD1 PHE A 9 -4.699 2.600 7.696 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.847 4.324 5.996 1.00 0.00 C ATOM 122 CE1 PHE A 9 -6.032 2.839 8.054 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.180 4.564 6.357 1.00 0.00 C ATOM 124 CZ PHE A 9 -6.771 3.821 7.384 1.00 0.00 C ATOM 0 H PHE A 9 -3.029 0.745 7.057 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.347 2.062 4.504 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.078 2.860 7.166 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.240 3.965 5.815 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.128 1.844 8.214 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.391 4.896 5.202 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.489 2.266 8.847 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.751 5.323 5.842 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.799 4.005 7.660 1.00 0.00 H new ATOM 134 N CYS A 10 -1.091 2.104 3.441 1.00 0.00 N ATOM 135 CA CYS A 10 0.234 2.003 2.760 1.00 0.00 C ATOM 136 C CYS A 10 0.364 3.137 1.743 1.00 0.00 C ATOM 137 O CYS A 10 -0.590 3.826 1.442 1.00 0.00 O ATOM 138 CB CYS A 10 0.328 0.662 2.016 1.00 0.00 C ATOM 139 SG CYS A 10 -0.900 0.610 0.684 1.00 0.00 S ATOM 0 H CYS A 10 -1.849 2.448 2.852 1.00 0.00 H new ATOM 0 HA CYS A 10 1.028 2.071 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.329 0.533 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.160 -0.162 2.710 1.00 0.00 H new ATOM 144 N ASN A 11 1.538 3.323 1.202 1.00 0.00 N ATOM 145 CA ASN A 11 1.745 4.393 0.184 1.00 0.00 C ATOM 146 C ASN A 11 2.444 3.762 -1.021 1.00 0.00 C ATOM 147 O ASN A 11 3.396 3.019 -0.874 1.00 0.00 O ATOM 148 CB ASN A 11 2.621 5.504 0.766 1.00 0.00 C ATOM 149 CG ASN A 11 2.386 5.606 2.274 1.00 0.00 C ATOM 150 OD1 ASN A 11 2.895 4.810 3.034 1.00 0.00 O ATOM 151 ND2 ASN A 11 1.631 6.559 2.743 1.00 0.00 N ATOM 0 H ASN A 11 2.369 2.775 1.424 1.00 0.00 H new ATOM 0 HA ASN A 11 0.789 4.826 -0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.672 5.295 0.565 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.387 6.454 0.286 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.469 6.634 3.747 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.202 7.230 2.106 1.00 0.00 H new ATOM 158 N ALA A 12 1.984 4.034 -2.206 1.00 0.00 N ATOM 159 CA ALA A 12 2.628 3.429 -3.401 1.00 0.00 C ATOM 160 C ALA A 12 4.118 3.771 -3.421 1.00 0.00 C ATOM 161 O ALA A 12 4.957 2.931 -3.677 1.00 0.00 O ATOM 162 CB ALA A 12 1.959 3.975 -4.670 1.00 0.00 C ATOM 0 H ALA A 12 1.192 4.647 -2.400 1.00 0.00 H new ATOM 0 HA ALA A 12 2.512 2.346 -3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.429 3.533 -5.548 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.899 3.722 -4.660 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.073 5.058 -4.704 1.00 0.00 H new ATOM 168 N LEU A 13 4.443 5.013 -3.197 1.00 0.00 N ATOM 169 CA LEU A 13 5.871 5.446 -3.247 1.00 0.00 C ATOM 170 C LEU A 13 6.455 5.642 -1.835 1.00 0.00 C ATOM 171 O LEU A 13 7.618 5.960 -1.686 1.00 0.00 O ATOM 172 CB LEU A 13 5.921 6.759 -4.045 1.00 0.00 C ATOM 173 CG LEU A 13 7.335 7.368 -4.057 1.00 0.00 C ATOM 174 CD1 LEU A 13 8.307 6.457 -4.828 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.289 8.746 -4.739 1.00 0.00 C ATOM 0 H LEU A 13 3.777 5.754 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 13 6.477 4.677 -3.726 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.596 6.574 -5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.221 7.474 -3.613 1.00 0.00 H new ATOM 0 HG LEU A 13 7.683 7.469 -3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.302 6.903 -4.827 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.347 5.479 -4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.962 6.344 -5.856 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.289 9.180 -4.749 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.932 8.634 -5.763 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.614 9.402 -4.189 1.00 0.00 H new ATOM 187 N SER A 14 5.681 5.464 -0.793 1.00 0.00 N ATOM 188 CA SER A 14 6.248 5.667 0.583 1.00 0.00 C ATOM 189 C SER A 14 5.745 4.584 1.546 1.00 0.00 C ATOM 190 O SER A 14 5.038 3.672 1.165 1.00 0.00 O ATOM 191 CB SER A 14 5.827 7.044 1.107 1.00 0.00 C ATOM 192 OG SER A 14 6.436 7.269 2.373 1.00 0.00 O ATOM 0 H SER A 14 4.699 5.192 -0.829 1.00 0.00 H new ATOM 0 HA SER A 14 7.335 5.603 0.524 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.126 7.821 0.403 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.742 7.096 1.198 1.00 0.00 H new ATOM 0 HG SER A 14 5.759 7.199 3.079 1.00 0.00 H new ATOM 198 N GLY A 15 6.115 4.683 2.796 1.00 0.00 N ATOM 199 CA GLY A 15 5.672 3.677 3.794 1.00 0.00 C ATOM 200 C GLY A 15 6.284 2.314 3.467 1.00 0.00 C ATOM 201 O GLY A 15 6.785 2.093 2.383 1.00 0.00 O ATOM 0 H GLY A 15 6.709 5.425 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.971 3.989 4.795 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.584 3.606 3.794 1.00 0.00 H new ATOM 205 N PRO A 16 6.227 1.402 4.399 1.00 0.00 N ATOM 206 CA PRO A 16 6.767 0.026 4.217 1.00 0.00 C ATOM 207 C PRO A 16 6.141 -0.687 3.022 1.00 0.00 C ATOM 208 O PRO A 16 5.121 -0.284 2.499 1.00 0.00 O ATOM 209 CB PRO A 16 6.410 -0.710 5.510 1.00 0.00 C ATOM 210 CG PRO A 16 6.117 0.352 6.512 1.00 0.00 C ATOM 211 CD PRO A 16 5.647 1.584 5.736 1.00 0.00 C ATOM 0 HA PRO A 16 7.839 0.052 4.021 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.547 -1.360 5.365 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.234 -1.343 5.840 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.349 0.021 7.211 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.005 0.583 7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.559 1.640 5.695 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.996 2.506 6.201 1.00 0.00 H new ATOM 219 N ARG A 17 6.762 -1.740 2.586 1.00 0.00 N ATOM 220 CA ARG A 17 6.252 -2.500 1.426 1.00 0.00 C ATOM 221 C ARG A 17 5.390 -3.663 1.907 1.00 0.00 C ATOM 222 O ARG A 17 5.677 -4.270 2.913 1.00 0.00 O ATOM 223 CB ARG A 17 7.417 -3.048 0.626 1.00 0.00 C ATOM 224 CG ARG A 17 6.922 -3.551 -0.730 1.00 0.00 C ATOM 225 CD ARG A 17 8.095 -4.143 -1.510 1.00 0.00 C ATOM 226 NE ARG A 17 8.590 -5.362 -0.805 1.00 0.00 N ATOM 227 CZ ARG A 17 8.056 -6.528 -1.056 1.00 0.00 C ATOM 228 NH1 ARG A 17 7.076 -6.628 -1.912 1.00 0.00 N ATOM 229 NH2 ARG A 17 8.498 -7.593 -0.445 1.00 0.00 N ATOM 0 H ARG A 17 7.619 -2.111 2.995 1.00 0.00 H new ATOM 0 HA ARG A 17 5.654 -1.836 0.802 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.170 -2.272 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.896 -3.860 1.173 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.147 -4.304 -0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.473 -2.732 -1.292 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.782 -4.396 -2.523 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.896 -3.409 -1.598 1.00 0.00 H new ATOM 0 HE ARG A 17 9.347 -5.285 -0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.726 -5.795 -2.386 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.660 -7.539 -2.107 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.260 -7.515 0.228 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.081 -8.503 -0.641 1.00 0.00 H new ATOM 243 N CYS A 18 4.333 -3.975 1.204 1.00 0.00 N ATOM 244 CA CYS A 18 3.458 -5.091 1.617 1.00 0.00 C ATOM 245 C CYS A 18 4.214 -6.420 1.521 1.00 0.00 C ATOM 246 O CYS A 18 5.155 -6.555 0.765 1.00 0.00 O ATOM 247 CB CYS A 18 2.274 -5.124 0.682 1.00 0.00 C ATOM 248 SG CYS A 18 1.703 -3.446 0.340 1.00 0.00 S ATOM 0 H CYS A 18 4.043 -3.494 0.353 1.00 0.00 H new ATOM 0 HA CYS A 18 3.135 -4.948 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.550 -5.619 -0.249 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.467 -5.707 1.126 1.00 0.00 H new ATOM 253 N CYS A 19 3.808 -7.403 2.280 1.00 0.00 N ATOM 254 CA CYS A 19 4.504 -8.719 2.230 1.00 0.00 C ATOM 255 C CYS A 19 4.070 -9.484 0.982 1.00 0.00 C ATOM 256 O CYS A 19 3.415 -8.963 0.097 1.00 0.00 O ATOM 257 CB CYS A 19 4.147 -9.554 3.468 1.00 0.00 C ATOM 258 SG CYS A 19 5.541 -9.650 4.629 1.00 0.00 S ATOM 0 H CYS A 19 3.025 -7.350 2.932 1.00 0.00 H new ATOM 0 HA CYS A 19 5.579 -8.543 2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.284 -9.114 3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.859 -10.559 3.160 1.00 0.00 H new ATOM 263 N SER A 20 4.429 -10.729 0.925 1.00 0.00 N ATOM 264 CA SER A 20 4.057 -11.565 -0.246 1.00 0.00 C ATOM 265 C SER A 20 2.562 -11.864 -0.210 1.00 0.00 C ATOM 266 O SER A 20 2.003 -12.174 0.823 1.00 0.00 O ATOM 267 CB SER A 20 4.842 -12.878 -0.210 1.00 0.00 C ATOM 268 OG SER A 20 4.474 -13.616 0.948 1.00 0.00 O ATOM 0 H SER A 20 4.969 -11.210 1.644 1.00 0.00 H new ATOM 0 HA SER A 20 4.295 -11.025 -1.163 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.637 -13.462 -1.107 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.913 -12.674 -0.200 1.00 0.00 H new ATOM 0 HG SER A 20 4.975 -14.458 0.972 1.00 0.00 H new ATOM 274 N GLY A 21 1.911 -11.777 -1.337 1.00 0.00 N ATOM 275 CA GLY A 21 0.453 -12.061 -1.380 1.00 0.00 C ATOM 276 C GLY A 21 -0.332 -10.766 -1.179 1.00 0.00 C ATOM 277 O GLY A 21 -1.517 -10.713 -1.446 1.00 0.00 O ATOM 0 H GLY A 21 2.329 -11.521 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.189 -12.512 -2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.190 -12.781 -0.605 1.00 0.00 H new ATOM 281 N LEU A 22 0.307 -9.720 -0.716 1.00 0.00 N ATOM 282 CA LEU A 22 -0.436 -8.438 -0.510 1.00 0.00 C ATOM 283 C LEU A 22 0.064 -7.413 -1.524 1.00 0.00 C ATOM 284 O LEU A 22 1.141 -7.546 -2.073 1.00 0.00 O ATOM 285 CB LEU A 22 -0.203 -7.904 0.901 1.00 0.00 C ATOM 286 CG LEU A 22 -0.286 -9.048 1.914 1.00 0.00 C ATOM 287 CD1 LEU A 22 -0.047 -8.499 3.324 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.671 -9.699 1.842 1.00 0.00 C ATOM 0 H LEU A 22 1.298 -9.697 -0.474 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.503 -8.618 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.774 -7.425 0.961 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.946 -7.143 1.138 1.00 0.00 H new ATOM 0 HG LEU A 22 0.474 -9.794 1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.106 -9.313 4.046 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.941 -8.041 3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.806 -7.752 3.557 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.728 -10.513 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.435 -8.956 2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.837 -10.091 0.839 1.00 0.00 H new ATOM 300 N LYS A 23 -0.705 -6.393 -1.788 1.00 0.00 N ATOM 301 CA LYS A 23 -0.259 -5.371 -2.776 1.00 0.00 C ATOM 302 C LYS A 23 -0.816 -3.999 -2.384 1.00 0.00 C ATOM 303 O LYS A 23 -1.985 -3.856 -2.099 1.00 0.00 O ATOM 304 CB LYS A 23 -0.752 -5.780 -4.161 1.00 0.00 C ATOM 305 CG LYS A 23 0.443 -5.975 -5.105 1.00 0.00 C ATOM 306 CD LYS A 23 -0.035 -6.589 -6.429 1.00 0.00 C ATOM 307 CE LYS A 23 -0.184 -8.117 -6.293 1.00 0.00 C ATOM 308 NZ LYS A 23 0.227 -8.560 -4.929 1.00 0.00 N ATOM 0 H LYS A 23 -1.618 -6.223 -1.365 1.00 0.00 H new ATOM 0 HA LYS A 23 0.829 -5.307 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.328 -6.703 -4.094 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.420 -5.016 -4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.930 -5.018 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.184 -6.624 -4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.990 -6.149 -6.717 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.676 -6.356 -7.222 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.218 -8.406 -6.480 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.427 -8.617 -7.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.137 -9.594 -4.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.215 -8.286 -4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.385 -8.110 -4.219 1.00 0.00 H new ATOM 322 N CYS A 24 0.009 -2.989 -2.369 1.00 0.00 N ATOM 323 CA CYS A 24 -0.485 -1.633 -1.987 1.00 0.00 C ATOM 324 C CYS A 24 -1.147 -0.965 -3.194 1.00 0.00 C ATOM 325 O CYS A 24 -0.494 -0.371 -4.027 1.00 0.00 O ATOM 326 CB CYS A 24 0.698 -0.784 -1.495 1.00 0.00 C ATOM 327 SG CYS A 24 0.146 0.877 -1.025 1.00 0.00 S ATOM 0 H CYS A 24 1.000 -3.042 -2.603 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.221 -1.722 -1.188 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.170 -1.270 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.452 -0.713 -2.279 1.00 0.00 H new ATOM 332 N LYS A 25 -2.447 -1.055 -3.280 1.00 0.00 N ATOM 333 CA LYS A 25 -3.178 -0.428 -4.412 1.00 0.00 C ATOM 334 C LYS A 25 -3.557 1.002 -4.046 1.00 0.00 C ATOM 335 O LYS A 25 -3.635 1.363 -2.886 1.00 0.00 O ATOM 336 CB LYS A 25 -4.446 -1.230 -4.715 1.00 0.00 C ATOM 337 CG LYS A 25 -4.269 -2.084 -5.991 1.00 0.00 C ATOM 338 CD LYS A 25 -5.439 -1.831 -6.957 1.00 0.00 C ATOM 339 CE LYS A 25 -6.648 -2.666 -6.533 1.00 0.00 C ATOM 340 NZ LYS A 25 -6.375 -4.105 -6.802 1.00 0.00 N ATOM 0 H LYS A 25 -3.037 -1.542 -2.606 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.536 -0.420 -5.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.682 -1.877 -3.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.289 -0.551 -4.842 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.325 -1.837 -6.477 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.225 -3.141 -5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.699 -0.772 -6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.145 -2.089 -7.974 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.854 -2.516 -5.473 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.535 -2.345 -7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.275 -4.612 -6.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.805 -4.194 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.855 -4.515 -6.000 1.00 0.00 H new ATOM 354 N GLU A 26 -3.785 1.821 -5.033 1.00 0.00 N ATOM 355 CA GLU A 26 -4.144 3.227 -4.775 1.00 0.00 C ATOM 356 C GLU A 26 -5.664 3.354 -4.635 1.00 0.00 C ATOM 357 O GLU A 26 -6.409 3.018 -5.533 1.00 0.00 O ATOM 358 CB GLU A 26 -3.673 4.091 -5.948 1.00 0.00 C ATOM 359 CG GLU A 26 -2.260 3.672 -6.362 1.00 0.00 C ATOM 360 CD GLU A 26 -1.312 3.811 -5.171 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.303 4.869 -4.565 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.609 2.854 -4.886 1.00 0.00 O ATOM 0 H GLU A 26 -3.735 1.565 -6.019 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.666 3.560 -3.854 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.357 3.982 -6.790 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.682 5.143 -5.664 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.265 2.641 -6.717 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.914 4.292 -7.189 1.00 0.00 H new ATOM 369 N LEU A 27 -6.130 3.846 -3.518 1.00 0.00 N ATOM 370 CA LEU A 27 -7.596 4.006 -3.321 1.00 0.00 C ATOM 371 C LEU A 27 -8.003 5.433 -3.703 1.00 0.00 C ATOM 372 O LEU A 27 -9.170 5.744 -3.833 1.00 0.00 O ATOM 373 CB LEU A 27 -7.930 3.738 -1.857 1.00 0.00 C ATOM 374 CG LEU A 27 -8.619 2.374 -1.698 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.478 1.885 -0.246 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.111 2.510 -2.055 1.00 0.00 C ATOM 0 H LEU A 27 -5.554 4.145 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.140 3.301 -3.950 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.018 3.762 -1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.580 4.526 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.149 1.652 -2.365 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.968 0.917 -0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -7.422 1.786 0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.944 2.605 0.427 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.602 1.543 -1.943 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -10.580 3.234 -1.389 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.209 2.849 -3.086 1.00 0.00 H new ATOM 388 N SER A 28 -7.043 6.298 -3.897 1.00 0.00 N ATOM 389 CA SER A 28 -7.357 7.701 -4.285 1.00 0.00 C ATOM 390 C SER A 28 -6.049 8.450 -4.552 1.00 0.00 C ATOM 391 O SER A 28 -5.036 7.854 -4.870 1.00 0.00 O ATOM 392 CB SER A 28 -8.163 8.389 -3.173 1.00 0.00 C ATOM 393 OG SER A 28 -8.238 7.526 -2.055 1.00 0.00 O ATOM 0 H SER A 28 -6.049 6.090 -3.802 1.00 0.00 H new ATOM 0 HA SER A 28 -7.962 7.707 -5.192 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.689 9.329 -2.891 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.164 8.631 -3.529 1.00 0.00 H new ATOM 0 HG SER A 28 -8.750 7.960 -1.341 1.00 0.00 H new ATOM 399 N ILE A 29 -6.060 9.748 -4.441 1.00 0.00 N ATOM 400 CA ILE A 29 -4.821 10.525 -4.701 1.00 0.00 C ATOM 401 C ILE A 29 -3.752 10.143 -3.671 1.00 0.00 C ATOM 402 O ILE A 29 -2.620 9.868 -4.016 1.00 0.00 O ATOM 403 CB ILE A 29 -5.118 12.031 -4.590 1.00 0.00 C ATOM 404 CG1 ILE A 29 -6.560 12.251 -4.097 1.00 0.00 C ATOM 405 CG2 ILE A 29 -4.922 12.734 -5.950 1.00 0.00 C ATOM 406 CD1 ILE A 29 -7.576 11.776 -5.147 1.00 0.00 C ATOM 0 H ILE A 29 -6.875 10.304 -4.181 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.461 10.300 -5.705 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.419 12.462 -3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.716 11.710 -3.163 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.719 13.308 -3.884 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.138 13.797 -5.845 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.892 12.604 -6.282 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.598 12.298 -6.686 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.587 11.942 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.432 12.336 -6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.430 10.713 -5.340 1.00 0.00 H new ATOM 418 N TRP A 30 -4.096 10.147 -2.406 1.00 0.00 N ATOM 419 CA TRP A 30 -3.099 9.810 -1.355 1.00 0.00 C ATOM 420 C TRP A 30 -3.623 8.698 -0.431 1.00 0.00 C ATOM 421 O TRP A 30 -3.216 8.595 0.710 1.00 0.00 O ATOM 422 CB TRP A 30 -2.812 11.075 -0.539 1.00 0.00 C ATOM 423 CG TRP A 30 -3.925 12.071 -0.689 1.00 0.00 C ATOM 424 CD1 TRP A 30 -3.741 13.386 -0.951 1.00 0.00 C ATOM 425 CD2 TRP A 30 -5.369 11.874 -0.596 1.00 0.00 C ATOM 426 NE1 TRP A 30 -4.973 14.007 -1.026 1.00 0.00 N ATOM 427 CE2 TRP A 30 -6.007 13.120 -0.817 1.00 0.00 C ATOM 428 CE3 TRP A 30 -6.181 10.754 -0.347 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -7.396 13.245 -0.793 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -7.579 10.878 -0.322 1.00 0.00 C ATOM 431 CH2 TRP A 30 -8.185 12.121 -0.546 1.00 0.00 C ATOM 0 H TRP A 30 -5.029 10.371 -2.060 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.187 9.446 -1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -2.690 10.815 0.512 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -1.873 11.520 -0.868 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -2.785 13.872 -1.081 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.102 15.001 -1.213 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.726 9.790 -0.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -7.858 14.206 -0.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -8.191 10.010 -0.129 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -9.261 12.209 -0.528 1.00 0.00 H new ATOM 442 N ASP A 31 -4.515 7.860 -0.901 1.00 0.00 N ATOM 443 CA ASP A 31 -5.041 6.761 -0.027 1.00 0.00 C ATOM 444 C ASP A 31 -4.704 5.408 -0.661 1.00 0.00 C ATOM 445 O ASP A 31 -5.215 5.064 -1.705 1.00 0.00 O ATOM 446 CB ASP A 31 -6.565 6.877 0.106 1.00 0.00 C ATOM 447 CG ASP A 31 -7.026 6.229 1.414 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.224 5.556 2.037 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.178 6.423 1.770 1.00 0.00 O ATOM 0 H ASP A 31 -4.900 7.887 -1.845 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.583 6.842 0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.862 7.926 0.086 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.050 6.392 -0.741 1.00 0.00 H new ATOM 454 N SER A 32 -3.854 4.635 -0.039 1.00 0.00 N ATOM 455 CA SER A 32 -3.498 3.300 -0.609 1.00 0.00 C ATOM 456 C SER A 32 -3.439 2.270 0.524 1.00 0.00 C ATOM 457 O SER A 32 -3.133 2.606 1.651 1.00 0.00 O ATOM 458 CB SER A 32 -2.137 3.392 -1.303 1.00 0.00 C ATOM 459 OG SER A 32 -2.207 4.357 -2.345 1.00 0.00 O ATOM 0 H SER A 32 -3.390 4.869 0.839 1.00 0.00 H new ATOM 0 HA SER A 32 -4.250 2.994 -1.336 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.367 3.671 -0.584 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.856 2.420 -1.709 1.00 0.00 H new ATOM 0 HG SER A 32 -1.384 4.326 -2.876 1.00 0.00 H new ATOM 465 N ARG A 33 -3.731 1.017 0.251 1.00 0.00 N ATOM 466 CA ARG A 33 -3.682 -0.001 1.344 1.00 0.00 C ATOM 467 C ARG A 33 -3.083 -1.301 0.799 1.00 0.00 C ATOM 468 O ARG A 33 -3.356 -1.695 -0.318 1.00 0.00 O ATOM 469 CB ARG A 33 -5.102 -0.288 1.843 1.00 0.00 C ATOM 470 CG ARG A 33 -5.752 0.997 2.364 1.00 0.00 C ATOM 471 CD ARG A 33 -7.164 0.676 2.865 1.00 0.00 C ATOM 472 NE ARG A 33 -7.908 1.940 3.132 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.134 1.890 3.580 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.678 0.737 3.865 1.00 0.00 N ATOM 475 NH2 ARG A 33 -9.813 2.991 3.752 1.00 0.00 N ATOM 0 H ARG A 33 -3.997 0.663 -0.668 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.071 0.380 2.162 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.702 -0.705 1.034 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.072 -1.036 2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.154 1.421 3.171 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.795 1.745 1.572 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.696 0.081 2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.109 0.077 3.774 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.461 2.841 2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.145 -0.124 3.738 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.635 0.697 4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.386 3.892 3.537 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.770 2.950 4.102 1.00 0.00 H new ATOM 489 N CYS A 34 -2.290 -1.987 1.582 1.00 0.00 N ATOM 490 CA CYS A 34 -1.709 -3.271 1.095 1.00 0.00 C ATOM 491 C CYS A 34 -2.826 -4.281 0.884 1.00 0.00 C ATOM 492 O CYS A 34 -3.396 -4.797 1.822 1.00 0.00 O ATOM 493 CB CYS A 34 -0.719 -3.827 2.112 1.00 0.00 C ATOM 494 SG CYS A 34 0.812 -2.863 2.057 1.00 0.00 S ATOM 0 H CYS A 34 -2.023 -1.716 2.528 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.188 -3.087 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.149 -3.788 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.509 -4.875 1.896 1.00 0.00 H new ATOM 499 N LEU A 35 -3.131 -4.578 -0.343 1.00 0.00 N ATOM 500 CA LEU A 35 -4.207 -5.579 -0.618 1.00 0.00 C ATOM 501 C LEU A 35 -3.572 -6.954 -0.802 1.00 0.00 C ATOM 502 O LEU A 35 -3.047 -7.523 0.130 1.00 0.00 O ATOM 503 CB LEU A 35 -4.987 -5.217 -1.890 1.00 0.00 C ATOM 504 CG LEU A 35 -5.858 -3.975 -1.652 1.00 0.00 C ATOM 505 CD1 LEU A 35 -6.504 -3.547 -2.978 1.00 0.00 C ATOM 506 CD2 LEU A 35 -6.961 -4.288 -0.621 1.00 0.00 C ATOM 0 H LEU A 35 -2.687 -4.176 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 35 -4.898 -5.583 0.225 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -4.292 -5.030 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.614 -6.056 -2.190 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.233 -3.169 -1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -7.123 -2.665 -2.813 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.725 -3.313 -3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.123 -4.359 -3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -7.572 -3.400 -0.461 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -7.589 -5.097 -0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.503 -4.588 0.322 1.00 0.00 H new