USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 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 HD1:sc= -8.68! C(o=-8.7!,f=-4.4!) USER MOD Single : A 7 ASN : amide:sc= -0.155 K(o=-0.16,f=-0.73) USER MOD Single : A 11 ASN : amide:sc= -0.157 K(o=-0.16,f=-1.2!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.02) USER MOD Single : A 28 SER OG : rot 180:sc= 0.496 USER MOD Single : A 32 SER OG : rot 127:sc= 0.362 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.328 -6.110 6.841 1.00 0.00 N ATOM 17 CA CYS A 3 5.746 -5.109 5.896 1.00 0.00 C ATOM 18 C CYS A 3 4.403 -4.610 6.423 1.00 0.00 C ATOM 19 O CYS A 3 4.127 -4.643 7.607 1.00 0.00 O ATOM 20 CB CYS A 3 5.523 -5.770 4.533 1.00 0.00 C ATOM 21 SG CYS A 3 6.765 -7.053 4.260 1.00 0.00 S ATOM 0 HA CYS A 3 6.435 -4.270 5.801 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.524 -6.204 4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.581 -5.022 3.743 1.00 0.00 H new ATOM 26 N LEU A 4 3.572 -4.153 5.536 1.00 0.00 N ATOM 27 CA LEU A 4 2.241 -3.650 5.934 1.00 0.00 C ATOM 28 C LEU A 4 1.230 -4.806 5.884 1.00 0.00 C ATOM 29 O LEU A 4 1.120 -5.495 4.890 1.00 0.00 O ATOM 30 CB LEU A 4 1.774 -2.566 4.947 1.00 0.00 C ATOM 31 CG LEU A 4 2.278 -1.146 5.307 1.00 0.00 C ATOM 32 CD1 LEU A 4 1.205 -0.116 4.946 1.00 0.00 C ATOM 33 CD2 LEU A 4 2.573 -0.998 6.795 1.00 0.00 C ATOM 0 H LEU A 4 3.765 -4.107 4.535 1.00 0.00 H new ATOM 0 HA LEU A 4 2.306 -3.236 6.940 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.120 -2.823 3.946 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.684 -2.559 4.915 1.00 0.00 H new ATOM 0 HG LEU A 4 3.198 -0.984 4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.560 0.883 5.199 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.997 -0.167 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.293 -0.330 5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.923 0.014 6.998 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.665 -1.189 7.367 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.342 -1.713 7.086 1.00 0.00 H new ATOM 45 N PRO A 5 0.489 -5.008 6.945 1.00 0.00 N ATOM 46 CA PRO A 5 -0.544 -6.089 7.025 1.00 0.00 C ATOM 47 C PRO A 5 -1.627 -5.977 5.941 1.00 0.00 C ATOM 48 O PRO A 5 -1.871 -4.930 5.377 1.00 0.00 O ATOM 49 CB PRO A 5 -1.176 -5.910 8.411 1.00 0.00 C ATOM 50 CG PRO A 5 -0.202 -5.100 9.200 1.00 0.00 C ATOM 51 CD PRO A 5 0.564 -4.240 8.199 1.00 0.00 C ATOM 0 HA PRO A 5 -0.086 -7.066 6.870 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.139 -5.404 8.339 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.358 -6.874 8.886 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.718 -4.477 9.930 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.478 -5.746 9.756 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.113 -3.254 8.091 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.597 -4.086 8.512 1.00 0.00 H new ATOM 59 N HIS A 6 -2.266 -7.072 5.652 1.00 0.00 N ATOM 60 CA HIS A 6 -3.336 -7.097 4.613 1.00 0.00 C ATOM 61 C HIS A 6 -4.375 -5.993 4.862 1.00 0.00 C ATOM 62 O HIS A 6 -4.907 -5.845 5.943 1.00 0.00 O ATOM 63 CB HIS A 6 -3.999 -8.482 4.671 1.00 0.00 C ATOM 64 CG HIS A 6 -5.389 -8.463 4.086 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.360 -9.365 4.501 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.994 -7.680 3.130 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.481 -9.108 3.806 1.00 0.00 C ATOM 68 NE2 HIS A 6 -7.311 -8.094 2.960 1.00 0.00 N ATOM 0 H HIS A 6 -2.090 -7.971 6.100 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.907 -6.915 3.628 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.386 -9.201 4.128 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.045 -8.820 5.706 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.520 -6.870 2.595 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.405 -9.656 3.920 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -8.002 -7.702 2.321 1.00 0.00 H new ATOM 76 N ASN A 7 -4.677 -5.239 3.835 1.00 0.00 N ATOM 77 CA ASN A 7 -5.697 -4.149 3.935 1.00 0.00 C ATOM 78 C ASN A 7 -5.204 -2.980 4.802 1.00 0.00 C ATOM 79 O ASN A 7 -5.999 -2.248 5.357 1.00 0.00 O ATOM 80 CB ASN A 7 -7.007 -4.714 4.512 1.00 0.00 C ATOM 81 CG ASN A 7 -8.158 -4.461 3.531 1.00 0.00 C ATOM 82 OD1 ASN A 7 -8.207 -3.432 2.888 1.00 0.00 O ATOM 83 ND2 ASN A 7 -9.091 -5.363 3.389 1.00 0.00 N ATOM 0 H ASN A 7 -4.251 -5.335 2.913 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.871 -3.763 2.931 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.903 -5.783 4.697 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.225 -4.245 5.471 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.860 -5.203 2.738 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.051 -6.228 3.929 1.00 0.00 H new ATOM 90 N ARG A 8 -3.917 -2.763 4.896 1.00 0.00 N ATOM 91 CA ARG A 8 -3.415 -1.615 5.688 1.00 0.00 C ATOM 92 C ARG A 8 -2.997 -0.509 4.718 1.00 0.00 C ATOM 93 O ARG A 8 -2.586 -0.771 3.610 1.00 0.00 O ATOM 94 CB ARG A 8 -2.238 -2.070 6.547 1.00 0.00 C ATOM 95 CG ARG A 8 -2.760 -2.504 7.919 1.00 0.00 C ATOM 96 CD ARG A 8 -3.010 -1.269 8.789 1.00 0.00 C ATOM 97 NE ARG A 8 -3.997 -1.614 9.848 1.00 0.00 N ATOM 98 CZ ARG A 8 -5.258 -1.289 9.704 1.00 0.00 C ATOM 99 NH1 ARG A 8 -5.665 -0.693 8.616 1.00 0.00 N ATOM 100 NH2 ARG A 8 -6.116 -1.577 10.645 1.00 0.00 N ATOM 0 H ARG A 8 -3.196 -3.335 4.456 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.189 -1.232 6.353 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.717 -2.897 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.517 -1.260 6.658 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.682 -3.073 7.805 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.038 -3.162 8.403 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.077 -0.931 9.240 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.385 -0.448 8.178 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.691 -2.105 10.688 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.000 -0.478 7.873 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.648 -0.442 8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.804 -2.054 11.491 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.098 -1.325 10.534 1.00 0.00 H new ATOM 114 N PHE A 9 -3.140 0.725 5.099 1.00 0.00 N ATOM 115 CA PHE A 9 -2.801 1.825 4.154 1.00 0.00 C ATOM 116 C PHE A 9 -1.312 1.789 3.794 1.00 0.00 C ATOM 117 O PHE A 9 -0.460 1.718 4.653 1.00 0.00 O ATOM 118 CB PHE A 9 -3.122 3.167 4.817 1.00 0.00 C ATOM 119 CG PHE A 9 -4.526 3.133 5.372 1.00 0.00 C ATOM 120 CD1 PHE A 9 -5.625 3.242 4.513 1.00 0.00 C ATOM 121 CD2 PHE A 9 -4.725 2.989 6.750 1.00 0.00 C ATOM 122 CE1 PHE A 9 -6.926 3.208 5.034 1.00 0.00 C ATOM 123 CE2 PHE A 9 -6.024 2.956 7.271 1.00 0.00 C ATOM 124 CZ PHE A 9 -7.124 3.064 6.413 1.00 0.00 C ATOM 0 H PHE A 9 -3.474 1.021 6.016 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.386 1.700 3.243 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.409 3.369 5.616 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.026 3.975 4.092 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.471 3.352 3.450 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.876 2.903 7.412 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -7.775 3.293 4.372 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -6.177 2.847 8.335 1.00 0.00 H new ATOM 0 HZ PHE A 9 -8.126 3.036 6.814 1.00 0.00 H new ATOM 134 N CYS A 10 -1.001 1.849 2.522 1.00 0.00 N ATOM 135 CA CYS A 10 0.425 1.823 2.074 1.00 0.00 C ATOM 136 C CYS A 10 0.665 2.881 1.001 1.00 0.00 C ATOM 137 O CYS A 10 -0.198 3.667 0.672 1.00 0.00 O ATOM 138 CB CYS A 10 0.745 0.455 1.466 1.00 0.00 C ATOM 139 SG CYS A 10 -0.568 -0.034 0.313 1.00 0.00 S ATOM 0 H CYS A 10 -1.683 1.916 1.767 1.00 0.00 H new ATOM 0 HA CYS A 10 1.059 2.020 2.938 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.702 0.494 0.945 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.842 -0.290 2.256 1.00 0.00 H new ATOM 144 N ASN A 11 1.846 2.887 0.450 1.00 0.00 N ATOM 145 CA ASN A 11 2.189 3.863 -0.619 1.00 0.00 C ATOM 146 C ASN A 11 2.806 3.103 -1.784 1.00 0.00 C ATOM 147 O ASN A 11 2.132 2.701 -2.710 1.00 0.00 O ATOM 148 CB ASN A 11 3.203 4.879 -0.078 1.00 0.00 C ATOM 149 CG ASN A 11 2.465 6.037 0.598 1.00 0.00 C ATOM 150 OD1 ASN A 11 1.445 6.486 0.116 1.00 0.00 O ATOM 151 ND2 ASN A 11 2.945 6.545 1.700 1.00 0.00 N ATOM 0 H ASN A 11 2.599 2.246 0.700 1.00 0.00 H new ATOM 0 HA ASN A 11 1.294 4.391 -0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.871 4.396 0.635 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.823 5.256 -0.891 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.463 7.319 2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.802 6.168 2.105 1.00 0.00 H new ATOM 158 N ALA A 12 4.086 2.905 -1.718 1.00 0.00 N ATOM 159 CA ALA A 12 4.825 2.165 -2.786 1.00 0.00 C ATOM 160 C ALA A 12 6.259 2.692 -2.841 1.00 0.00 C ATOM 161 O ALA A 12 7.212 1.949 -2.722 1.00 0.00 O ATOM 162 CB ALA A 12 4.155 2.378 -4.152 1.00 0.00 C ATOM 0 H ALA A 12 4.673 3.231 -0.950 1.00 0.00 H new ATOM 0 HA ALA A 12 4.817 1.099 -2.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.707 1.832 -4.917 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.129 2.013 -4.115 1.00 0.00 H new ATOM 0 HB3 ALA A 12 4.154 3.441 -4.395 1.00 0.00 H new ATOM 168 N LEU A 13 6.408 3.975 -3.024 1.00 0.00 N ATOM 169 CA LEU A 13 7.771 4.579 -3.095 1.00 0.00 C ATOM 170 C LEU A 13 8.098 5.275 -1.767 1.00 0.00 C ATOM 171 O LEU A 13 9.170 5.817 -1.589 1.00 0.00 O ATOM 172 CB LEU A 13 7.793 5.598 -4.248 1.00 0.00 C ATOM 173 CG LEU A 13 9.050 6.483 -4.172 1.00 0.00 C ATOM 174 CD1 LEU A 13 9.543 6.804 -5.589 1.00 0.00 C ATOM 175 CD2 LEU A 13 8.714 7.798 -3.453 1.00 0.00 C ATOM 0 H LEU A 13 5.639 4.637 -3.128 1.00 0.00 H new ATOM 0 HA LEU A 13 8.518 3.805 -3.273 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.769 5.074 -5.203 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.900 6.222 -4.205 1.00 0.00 H new ATOM 0 HG LEU A 13 9.826 5.950 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.433 7.431 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.785 5.877 -6.109 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.762 7.333 -6.135 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.606 8.422 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.934 8.325 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.363 7.582 -2.444 1.00 0.00 H new ATOM 187 N SER A 14 7.182 5.280 -0.831 1.00 0.00 N ATOM 188 CA SER A 14 7.456 5.964 0.469 1.00 0.00 C ATOM 189 C SER A 14 6.902 5.143 1.637 1.00 0.00 C ATOM 190 O SER A 14 5.924 4.437 1.509 1.00 0.00 O ATOM 191 CB SER A 14 6.789 7.339 0.461 1.00 0.00 C ATOM 192 OG SER A 14 7.144 8.042 1.644 1.00 0.00 O ATOM 0 H SER A 14 6.263 4.844 -0.910 1.00 0.00 H new ATOM 0 HA SER A 14 8.534 6.067 0.593 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.102 7.902 -0.418 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.706 7.230 0.401 1.00 0.00 H new ATOM 0 HG SER A 14 6.719 8.925 1.640 1.00 0.00 H new ATOM 198 N GLY A 15 7.526 5.241 2.781 1.00 0.00 N ATOM 199 CA GLY A 15 7.049 4.486 3.967 1.00 0.00 C ATOM 200 C GLY A 15 7.187 2.985 3.721 1.00 0.00 C ATOM 201 O GLY A 15 7.647 2.554 2.682 1.00 0.00 O ATOM 0 H GLY A 15 8.352 5.818 2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.625 4.773 4.847 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.008 4.735 4.172 1.00 0.00 H new ATOM 205 N PRO A 16 6.777 2.200 4.677 1.00 0.00 N ATOM 206 CA PRO A 16 6.831 0.714 4.588 1.00 0.00 C ATOM 207 C PRO A 16 6.103 0.183 3.356 1.00 0.00 C ATOM 208 O PRO A 16 5.323 0.873 2.731 1.00 0.00 O ATOM 209 CB PRO A 16 6.134 0.226 5.858 1.00 0.00 C ATOM 210 CG PRO A 16 6.177 1.374 6.804 1.00 0.00 C ATOM 211 CD PRO A 16 6.222 2.650 5.957 1.00 0.00 C ATOM 0 HA PRO A 16 7.859 0.363 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.106 -0.073 5.651 1.00 0.00 H new ATOM 0 HB3 PRO A 16 6.642 -0.644 6.274 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.301 1.372 7.453 1.00 0.00 H new ATOM 0 HG3 PRO A 16 7.052 1.309 7.450 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.229 3.083 5.833 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.848 3.414 6.418 1.00 0.00 H new ATOM 219 N ARG A 17 6.371 -1.040 3.008 1.00 0.00 N ATOM 220 CA ARG A 17 5.730 -1.652 1.823 1.00 0.00 C ATOM 221 C ARG A 17 4.799 -2.782 2.258 1.00 0.00 C ATOM 222 O ARG A 17 4.682 -3.090 3.427 1.00 0.00 O ATOM 223 CB ARG A 17 6.803 -2.218 0.886 1.00 0.00 C ATOM 224 CG ARG A 17 7.559 -3.357 1.584 1.00 0.00 C ATOM 225 CD ARG A 17 8.572 -3.967 0.613 1.00 0.00 C ATOM 226 NE ARG A 17 9.261 -5.117 1.270 1.00 0.00 N ATOM 227 CZ ARG A 17 9.683 -6.128 0.554 1.00 0.00 C ATOM 228 NH1 ARG A 17 9.521 -6.128 -0.742 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.268 -7.139 1.135 1.00 0.00 N ATOM 0 H ARG A 17 7.019 -1.650 3.506 1.00 0.00 H new ATOM 0 HA ARG A 17 5.154 -0.887 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.341 -2.585 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.499 -1.430 0.599 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.070 -2.979 2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.858 -4.120 1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.067 -4.301 -0.293 1.00 0.00 H new ATOM 0 HD3 ARG A 17 9.302 -3.215 0.313 1.00 0.00 H new ATOM 0 HE ARG A 17 9.403 -5.115 2.280 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.064 -5.339 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.851 -6.917 -1.297 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.396 -7.141 2.147 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.597 -7.927 0.577 1.00 0.00 H new ATOM 243 N CYS A 18 4.135 -3.402 1.320 1.00 0.00 N ATOM 244 CA CYS A 18 3.223 -4.506 1.645 1.00 0.00 C ATOM 245 C CYS A 18 3.994 -5.830 1.542 1.00 0.00 C ATOM 246 O CYS A 18 4.812 -6.006 0.661 1.00 0.00 O ATOM 247 CB CYS A 18 2.107 -4.478 0.638 1.00 0.00 C ATOM 248 SG CYS A 18 1.335 -2.839 0.593 1.00 0.00 S ATOM 0 H CYS A 18 4.196 -3.176 0.327 1.00 0.00 H new ATOM 0 HA CYS A 18 2.822 -4.409 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.493 -4.732 -0.349 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.361 -5.231 0.892 1.00 0.00 H new ATOM 253 N CYS A 19 3.762 -6.751 2.436 1.00 0.00 N ATOM 254 CA CYS A 19 4.507 -8.040 2.391 1.00 0.00 C ATOM 255 C CYS A 19 4.019 -8.910 1.231 1.00 0.00 C ATOM 256 O CYS A 19 3.295 -8.483 0.346 1.00 0.00 O ATOM 257 CB CYS A 19 4.303 -8.801 3.707 1.00 0.00 C ATOM 258 SG CYS A 19 5.806 -8.768 4.732 1.00 0.00 S ATOM 0 H CYS A 19 3.088 -6.666 3.197 1.00 0.00 H new ATOM 0 HA CYS A 19 5.564 -7.819 2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.474 -8.359 4.260 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.029 -9.834 3.493 1.00 0.00 H new ATOM 263 N SER A 20 4.432 -10.141 1.245 1.00 0.00 N ATOM 264 CA SER A 20 4.046 -11.084 0.164 1.00 0.00 C ATOM 265 C SER A 20 2.557 -11.402 0.239 1.00 0.00 C ATOM 266 O SER A 20 1.963 -11.434 1.299 1.00 0.00 O ATOM 267 CB SER A 20 4.847 -12.378 0.317 1.00 0.00 C ATOM 268 OG SER A 20 4.211 -13.212 1.277 1.00 0.00 O ATOM 0 H SER A 20 5.029 -10.541 1.969 1.00 0.00 H new ATOM 0 HA SER A 20 4.258 -10.622 -0.800 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.915 -12.893 -0.641 1.00 0.00 H new ATOM 0 HB3 SER A 20 5.866 -12.154 0.631 1.00 0.00 H new ATOM 0 HG SER A 20 4.720 -14.043 1.377 1.00 0.00 H new ATOM 274 N GLY A 21 1.954 -11.645 -0.890 1.00 0.00 N ATOM 275 CA GLY A 21 0.506 -11.974 -0.915 1.00 0.00 C ATOM 276 C GLY A 21 -0.319 -10.696 -0.789 1.00 0.00 C ATOM 277 O GLY A 21 -1.533 -10.736 -0.853 1.00 0.00 O ATOM 0 H GLY A 21 2.408 -11.629 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.257 -12.488 -1.843 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.265 -12.655 -0.099 1.00 0.00 H new ATOM 281 N LEU A 22 0.310 -9.561 -0.598 1.00 0.00 N ATOM 282 CA LEU A 22 -0.486 -8.307 -0.456 1.00 0.00 C ATOM 283 C LEU A 22 -0.361 -7.455 -1.728 1.00 0.00 C ATOM 284 O LEU A 22 0.570 -7.601 -2.492 1.00 0.00 O ATOM 285 CB LEU A 22 0.016 -7.512 0.737 1.00 0.00 C ATOM 286 CG LEU A 22 0.206 -8.435 1.950 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.567 -7.594 3.176 1.00 0.00 C ATOM 288 CD2 LEU A 22 -1.079 -9.219 2.233 1.00 0.00 C ATOM 0 H LEU A 22 1.322 -9.451 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.533 -8.570 -0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.960 -7.027 0.489 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.694 -6.721 0.981 1.00 0.00 H new ATOM 0 HG LEU A 22 1.008 -9.140 1.733 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.702 -8.247 4.038 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.492 -7.050 2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.236 -6.885 3.380 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.927 -9.868 3.095 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.891 -8.523 2.442 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.334 -9.825 1.364 1.00 0.00 H new ATOM 300 N LYS A 23 -1.306 -6.573 -1.959 1.00 0.00 N ATOM 301 CA LYS A 23 -1.273 -5.713 -3.190 1.00 0.00 C ATOM 302 C LYS A 23 -1.577 -4.249 -2.821 1.00 0.00 C ATOM 303 O LYS A 23 -2.698 -3.905 -2.506 1.00 0.00 O ATOM 304 CB LYS A 23 -2.338 -6.221 -4.169 1.00 0.00 C ATOM 305 CG LYS A 23 -1.729 -7.165 -5.217 1.00 0.00 C ATOM 306 CD LYS A 23 -1.361 -8.506 -4.563 1.00 0.00 C ATOM 307 CE LYS A 23 -1.396 -9.624 -5.606 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.998 -10.912 -4.968 1.00 0.00 N ATOM 0 H LYS A 23 -2.104 -6.410 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.284 -5.764 -3.645 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.122 -6.742 -3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.809 -5.374 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.439 -7.329 -6.028 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.842 -6.710 -5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.368 -8.443 -4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.058 -8.729 -3.755 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.397 -9.710 -6.029 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.721 -9.390 -6.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.022 -11.673 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.035 -10.826 -4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.659 -11.137 -4.197 1.00 0.00 H new ATOM 322 N CYS A 24 -0.598 -3.378 -2.863 1.00 0.00 N ATOM 323 CA CYS A 24 -0.857 -1.945 -2.509 1.00 0.00 C ATOM 324 C CYS A 24 -1.643 -1.256 -3.632 1.00 0.00 C ATOM 325 O CYS A 24 -1.077 -0.670 -4.534 1.00 0.00 O ATOM 326 CB CYS A 24 0.472 -1.212 -2.303 1.00 0.00 C ATOM 327 SG CYS A 24 0.173 0.397 -1.520 1.00 0.00 S ATOM 0 H CYS A 24 0.364 -3.594 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.440 -1.913 -1.589 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.136 -1.812 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.973 -1.073 -3.261 1.00 0.00 H new ATOM 332 N LYS A 25 -2.944 -1.322 -3.573 1.00 0.00 N ATOM 333 CA LYS A 25 -3.794 -0.679 -4.617 1.00 0.00 C ATOM 334 C LYS A 25 -4.108 0.770 -4.235 1.00 0.00 C ATOM 335 O LYS A 25 -4.360 1.077 -3.088 1.00 0.00 O ATOM 336 CB LYS A 25 -5.080 -1.463 -4.749 1.00 0.00 C ATOM 337 CG LYS A 25 -5.992 -0.813 -5.793 1.00 0.00 C ATOM 338 CD LYS A 25 -7.206 -1.720 -6.039 1.00 0.00 C ATOM 339 CE LYS A 25 -8.422 -0.873 -6.420 1.00 0.00 C ATOM 340 NZ LYS A 25 -9.012 -0.287 -5.183 1.00 0.00 N ATOM 0 H LYS A 25 -3.462 -1.800 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 25 -3.259 -0.676 -5.566 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.860 -2.491 -5.038 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.589 -1.505 -3.786 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.320 0.167 -5.447 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.446 -0.656 -6.723 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.984 -2.431 -6.835 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.424 -2.302 -5.143 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.128 -0.081 -7.109 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.161 -1.486 -6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.914 0.177 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.180 -1.042 -4.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.355 0.413 -4.783 1.00 0.00 H new ATOM 354 N GLU A 26 -4.085 1.667 -5.188 1.00 0.00 N ATOM 355 CA GLU A 26 -4.371 3.091 -4.891 1.00 0.00 C ATOM 356 C GLU A 26 -5.867 3.377 -5.090 1.00 0.00 C ATOM 357 O GLU A 26 -6.444 3.020 -6.098 1.00 0.00 O ATOM 358 CB GLU A 26 -3.565 3.979 -5.845 1.00 0.00 C ATOM 359 CG GLU A 26 -2.081 3.604 -5.785 1.00 0.00 C ATOM 360 CD GLU A 26 -1.469 4.117 -4.482 1.00 0.00 C ATOM 361 OE1 GLU A 26 -1.785 3.562 -3.445 1.00 0.00 O ATOM 362 OE2 GLU A 26 -0.686 5.051 -4.546 1.00 0.00 O ATOM 0 H GLU A 26 -3.878 1.465 -6.166 1.00 0.00 H new ATOM 0 HA GLU A 26 -4.094 3.302 -3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.937 3.863 -6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.695 5.027 -5.576 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.967 2.522 -5.849 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.554 4.031 -6.638 1.00 0.00 H new ATOM 369 N LEU A 27 -6.497 4.029 -4.142 1.00 0.00 N ATOM 370 CA LEU A 27 -7.953 4.351 -4.277 1.00 0.00 C ATOM 371 C LEU A 27 -8.125 5.861 -4.469 1.00 0.00 C ATOM 372 O LEU A 27 -9.119 6.324 -4.994 1.00 0.00 O ATOM 373 CB LEU A 27 -8.696 3.914 -3.022 1.00 0.00 C ATOM 374 CG LEU A 27 -9.840 2.958 -3.383 1.00 0.00 C ATOM 375 CD1 LEU A 27 -10.383 2.311 -2.108 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.964 3.744 -4.074 1.00 0.00 C ATOM 0 H LEU A 27 -6.064 4.353 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.360 3.823 -5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -8.006 3.423 -2.336 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -9.093 4.787 -2.504 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.469 2.184 -4.056 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.196 1.631 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.586 1.755 -1.615 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -10.754 3.085 -1.437 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.778 3.066 -4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.335 4.517 -3.401 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.578 4.208 -4.982 1.00 0.00 H new ATOM 388 N SER A 28 -7.163 6.628 -4.040 1.00 0.00 N ATOM 389 CA SER A 28 -7.259 8.108 -4.187 1.00 0.00 C ATOM 390 C SER A 28 -5.894 8.722 -3.915 1.00 0.00 C ATOM 391 O SER A 28 -4.872 8.078 -4.052 1.00 0.00 O ATOM 392 CB SER A 28 -8.256 8.678 -3.178 1.00 0.00 C ATOM 393 OG SER A 28 -8.559 10.022 -3.527 1.00 0.00 O ATOM 0 H SER A 28 -6.310 6.293 -3.592 1.00 0.00 H new ATOM 0 HA SER A 28 -7.593 8.342 -5.198 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.166 8.078 -3.170 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.838 8.637 -2.172 1.00 0.00 H new ATOM 0 HG SER A 28 -9.199 10.391 -2.883 1.00 0.00 H new ATOM 399 N ILE A 29 -5.865 9.964 -3.534 1.00 0.00 N ATOM 400 CA ILE A 29 -4.573 10.615 -3.260 1.00 0.00 C ATOM 401 C ILE A 29 -3.957 9.996 -2.001 1.00 0.00 C ATOM 402 O ILE A 29 -2.786 9.674 -1.968 1.00 0.00 O ATOM 403 CB ILE A 29 -4.811 12.119 -3.087 1.00 0.00 C ATOM 404 CG1 ILE A 29 -5.207 12.455 -1.642 1.00 0.00 C ATOM 405 CG2 ILE A 29 -5.933 12.560 -4.032 1.00 0.00 C ATOM 406 CD1 ILE A 29 -5.359 13.974 -1.494 1.00 0.00 C ATOM 0 H ILE A 29 -6.687 10.553 -3.402 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.877 10.466 -4.086 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.886 12.645 -3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.143 11.958 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.450 12.085 -0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.108 13.629 -3.915 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.645 12.350 -5.062 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.846 12.014 -3.793 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.640 14.213 -0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.413 14.459 -1.734 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.132 14.330 -2.175 1.00 0.00 H new ATOM 418 N TRP A 30 -4.742 9.815 -0.964 1.00 0.00 N ATOM 419 CA TRP A 30 -4.205 9.205 0.285 1.00 0.00 C ATOM 420 C TRP A 30 -4.921 7.885 0.577 1.00 0.00 C ATOM 421 O TRP A 30 -4.764 7.316 1.639 1.00 0.00 O ATOM 422 CB TRP A 30 -4.399 10.164 1.469 1.00 0.00 C ATOM 423 CG TRP A 30 -5.652 10.979 1.323 1.00 0.00 C ATOM 424 CD1 TRP A 30 -5.672 12.331 1.248 1.00 0.00 C ATOM 425 CD2 TRP A 30 -7.052 10.549 1.256 1.00 0.00 C ATOM 426 NE1 TRP A 30 -6.980 12.757 1.130 1.00 0.00 N ATOM 427 CE2 TRP A 30 -7.866 11.702 1.131 1.00 0.00 C ATOM 428 CE3 TRP A 30 -7.692 9.293 1.287 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -9.256 11.615 1.041 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -9.092 9.206 1.198 1.00 0.00 C ATOM 431 CH2 TRP A 30 -9.870 10.364 1.076 1.00 0.00 C ATOM 0 H TRP A 30 -5.730 10.065 -0.933 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.141 9.015 0.147 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -4.442 9.593 2.397 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -3.539 10.829 1.544 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.804 12.973 1.276 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -7.257 13.735 1.051 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -7.103 8.393 1.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -9.852 12.511 0.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -9.571 8.239 1.224 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -10.945 10.288 1.009 1.00 0.00 H new ATOM 442 N ASP A 31 -5.710 7.388 -0.343 1.00 0.00 N ATOM 443 CA ASP A 31 -6.425 6.108 -0.081 1.00 0.00 C ATOM 444 C ASP A 31 -5.692 4.957 -0.769 1.00 0.00 C ATOM 445 O ASP A 31 -5.804 4.752 -1.960 1.00 0.00 O ATOM 446 CB ASP A 31 -7.847 6.201 -0.625 1.00 0.00 C ATOM 447 CG ASP A 31 -8.651 4.989 -0.145 1.00 0.00 C ATOM 448 OD1 ASP A 31 -8.034 4.038 0.307 1.00 0.00 O ATOM 449 OD2 ASP A 31 -9.866 5.031 -0.242 1.00 0.00 O ATOM 0 H ASP A 31 -5.887 7.810 -1.254 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.455 5.925 0.993 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.319 7.123 -0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -7.831 6.233 -1.714 1.00 0.00 H new ATOM 454 N SER A 32 -4.955 4.198 -0.013 1.00 0.00 N ATOM 455 CA SER A 32 -4.211 3.040 -0.584 1.00 0.00 C ATOM 456 C SER A 32 -4.271 1.909 0.433 1.00 0.00 C ATOM 457 O SER A 32 -4.304 2.159 1.616 1.00 0.00 O ATOM 458 CB SER A 32 -2.760 3.438 -0.823 1.00 0.00 C ATOM 459 OG SER A 32 -2.048 2.326 -1.353 1.00 0.00 O ATOM 0 H SER A 32 -4.833 4.331 0.991 1.00 0.00 H new ATOM 0 HA SER A 32 -4.649 2.727 -1.532 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.711 4.279 -1.515 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.302 3.766 0.110 1.00 0.00 H new ATOM 0 HG SER A 32 -1.600 2.590 -2.184 1.00 0.00 H new ATOM 465 N ARG A 33 -4.322 0.670 0.013 1.00 0.00 N ATOM 466 CA ARG A 33 -4.417 -0.427 1.019 1.00 0.00 C ATOM 467 C ARG A 33 -3.574 -1.622 0.553 1.00 0.00 C ATOM 468 O ARG A 33 -3.621 -2.006 -0.599 1.00 0.00 O ATOM 469 CB ARG A 33 -5.887 -0.855 1.125 1.00 0.00 C ATOM 470 CG ARG A 33 -6.797 0.380 1.330 1.00 0.00 C ATOM 471 CD ARG A 33 -8.173 0.155 0.675 1.00 0.00 C ATOM 472 NE ARG A 33 -9.135 -0.399 1.674 1.00 0.00 N ATOM 473 CZ ARG A 33 -9.962 0.391 2.319 1.00 0.00 C ATOM 474 NH1 ARG A 33 -9.902 1.689 2.168 1.00 0.00 N ATOM 475 NH2 ARG A 33 -10.845 -0.123 3.129 1.00 0.00 N ATOM 0 H ARG A 33 -4.302 0.376 -0.963 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.050 -0.084 1.986 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.183 -1.387 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.011 -1.548 1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.923 0.573 2.395 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.324 1.263 0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.553 1.096 0.277 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.076 -0.531 -0.166 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.150 -1.402 1.857 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.207 2.098 1.543 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.550 2.292 2.675 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.891 -1.134 3.259 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.490 0.486 3.633 1.00 0.00 H new ATOM 489 N CYS A 34 -2.818 -2.232 1.434 1.00 0.00 N ATOM 490 CA CYS A 34 -2.013 -3.410 1.013 1.00 0.00 C ATOM 491 C CYS A 34 -2.951 -4.558 0.687 1.00 0.00 C ATOM 492 O CYS A 34 -3.518 -5.166 1.567 1.00 0.00 O ATOM 493 CB CYS A 34 -1.069 -3.859 2.123 1.00 0.00 C ATOM 494 SG CYS A 34 0.280 -2.676 2.310 1.00 0.00 S ATOM 0 H CYS A 34 -2.727 -1.965 2.414 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.422 -3.127 0.142 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.616 -3.949 3.061 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.668 -4.846 1.892 1.00 0.00 H new ATOM 499 N LEU A 35 -3.110 -4.845 -0.570 1.00 0.00 N ATOM 500 CA LEU A 35 -4.008 -5.952 -1.008 1.00 0.00 C ATOM 501 C LEU A 35 -5.378 -5.380 -1.321 1.00 0.00 C ATOM 502 O LEU A 35 -5.634 -4.210 -1.111 1.00 0.00 O ATOM 503 CB LEU A 35 -4.123 -7.034 0.079 1.00 0.00 C ATOM 504 CG LEU A 35 -4.904 -8.259 -0.436 1.00 0.00 C ATOM 505 CD1 LEU A 35 -4.261 -8.808 -1.720 1.00 0.00 C ATOM 506 CD2 LEU A 35 -4.902 -9.355 0.646 1.00 0.00 C ATOM 0 H LEU A 35 -2.646 -4.350 -1.332 1.00 0.00 H new ATOM 0 HA LEU A 35 -3.587 -6.418 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -3.127 -7.342 0.397 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -4.624 -6.622 0.955 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.927 -7.956 -0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.826 -9.672 -2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.268 -8.036 -2.489 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -3.233 -9.106 -1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.454 -10.223 0.285 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -3.875 -9.644 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.376 -8.974 1.551 1.00 0.00 H new