USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 7 LYS NZ :NH3+ -158:sc= -0.0664 (180deg=-0.665) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0303 X(o=-0.03,f=-0.17) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc=-0.00646 X(o=-0.0065,f=-0.093) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -8.678 1.432 -5.276 1.00 0.00 N ATOM 19 CA CYS A 2 -8.374 0.584 -4.081 1.00 0.00 C ATOM 20 C CYS A 2 -7.380 -0.524 -4.451 1.00 0.00 C ATOM 21 O CYS A 2 -7.611 -1.299 -5.361 1.00 0.00 O ATOM 22 CB CYS A 2 -9.718 -0.018 -3.661 1.00 0.00 C ATOM 23 SG CYS A 2 -10.144 0.553 -1.997 1.00 0.00 S ATOM 0 HA CYS A 2 -7.919 1.161 -3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -10.495 0.274 -4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.663 -1.106 -3.680 1.00 0.00 H new ATOM 28 N LEU A 3 -6.277 -0.600 -3.748 1.00 0.00 N ATOM 29 CA LEU A 3 -5.257 -1.654 -4.045 1.00 0.00 C ATOM 30 C LEU A 3 -5.222 -2.685 -2.909 1.00 0.00 C ATOM 31 O LEU A 3 -5.338 -2.343 -1.747 1.00 0.00 O ATOM 32 CB LEU A 3 -3.920 -0.908 -4.140 1.00 0.00 C ATOM 33 CG LEU A 3 -4.017 0.217 -5.178 1.00 0.00 C ATOM 34 CD1 LEU A 3 -2.838 1.177 -5.004 1.00 0.00 C ATOM 35 CD2 LEU A 3 -3.982 -0.379 -6.588 1.00 0.00 C ATOM 0 H LEU A 3 -6.038 0.025 -2.978 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.480 -2.197 -4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.656 -0.494 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.126 -1.602 -4.417 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.952 0.758 -5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.908 1.976 -5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.862 1.605 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.903 0.634 -5.144 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.051 0.422 -7.324 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.048 -0.923 -6.730 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.822 -1.062 -6.715 1.00 0.00 H new ATOM 47 N GLY A 4 -5.070 -3.945 -3.237 1.00 0.00 N ATOM 48 CA GLY A 4 -5.036 -5.002 -2.179 1.00 0.00 C ATOM 49 C GLY A 4 -3.586 -5.357 -1.832 1.00 0.00 C ATOM 50 O GLY A 4 -2.683 -4.555 -1.989 1.00 0.00 O ATOM 0 H GLY A 4 -4.968 -4.287 -4.193 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.556 -4.651 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.563 -5.891 -2.526 1.00 0.00 H new ATOM 54 N PHE A 5 -3.361 -6.559 -1.357 1.00 0.00 N ATOM 55 CA PHE A 5 -1.973 -6.984 -0.993 1.00 0.00 C ATOM 56 C PHE A 5 -1.179 -7.335 -2.256 1.00 0.00 C ATOM 57 O PHE A 5 -1.696 -7.938 -3.179 1.00 0.00 O ATOM 58 CB PHE A 5 -2.154 -8.219 -0.104 1.00 0.00 C ATOM 59 CG PHE A 5 -0.827 -8.606 0.510 1.00 0.00 C ATOM 60 CD1 PHE A 5 -0.310 -7.872 1.585 1.00 0.00 C ATOM 61 CD2 PHE A 5 -0.116 -9.702 0.006 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.918 -8.233 2.153 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.111 -10.063 0.575 1.00 0.00 C ATOM 64 CZ PHE A 5 1.627 -9.328 1.648 1.00 0.00 C ATOM 0 H PHE A 5 -4.081 -7.265 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.420 -6.196 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.881 -8.010 0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.549 -9.047 -0.692 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.858 -7.028 1.976 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.514 -10.269 -0.822 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.318 -7.666 2.981 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.659 -10.908 0.186 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.574 -9.606 2.087 1.00 0.00 H new ATOM 74 N GLY A 6 0.074 -6.958 -2.302 1.00 0.00 N ATOM 75 CA GLY A 6 0.909 -7.261 -3.502 1.00 0.00 C ATOM 76 C GLY A 6 0.613 -6.242 -4.606 1.00 0.00 C ATOM 77 O GLY A 6 0.468 -6.594 -5.762 1.00 0.00 O ATOM 0 H GLY A 6 0.555 -6.452 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.966 -7.230 -3.239 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.699 -8.269 -3.858 1.00 0.00 H new ATOM 81 N LYS A 7 0.526 -4.980 -4.258 1.00 0.00 N ATOM 82 CA LYS A 7 0.243 -3.929 -5.281 1.00 0.00 C ATOM 83 C LYS A 7 1.320 -2.841 -5.215 1.00 0.00 C ATOM 84 O LYS A 7 1.447 -2.145 -4.225 1.00 0.00 O ATOM 85 CB LYS A 7 -1.129 -3.362 -4.905 1.00 0.00 C ATOM 86 CG LYS A 7 -2.229 -4.210 -5.550 1.00 0.00 C ATOM 87 CD LYS A 7 -2.585 -3.632 -6.924 1.00 0.00 C ATOM 88 CE LYS A 7 -2.650 -4.761 -7.959 1.00 0.00 C ATOM 89 NZ LYS A 7 -1.289 -4.814 -8.569 1.00 0.00 N ATOM 0 H LYS A 7 0.640 -4.634 -3.305 1.00 0.00 H new ATOM 0 HA LYS A 7 0.247 -4.322 -6.298 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.247 -3.357 -3.821 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.210 -2.328 -5.239 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.893 -5.242 -5.654 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.112 -4.226 -4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.544 -3.115 -6.875 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.840 -2.894 -7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.908 -5.710 -7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.411 -4.560 -8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.344 -5.270 -9.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.919 -3.848 -8.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.654 -5.361 -7.953 1.00 0.00 H new ATOM 103 N GLY A 8 2.102 -2.700 -6.257 1.00 0.00 N ATOM 104 CA GLY A 8 3.185 -1.670 -6.260 1.00 0.00 C ATOM 105 C GLY A 8 2.587 -0.264 -6.125 1.00 0.00 C ATOM 106 O GLY A 8 1.703 0.121 -6.868 1.00 0.00 O ATOM 0 H GLY A 8 2.036 -3.257 -7.109 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.877 -1.858 -5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.760 -1.740 -7.183 1.00 0.00 H new ATOM 110 N CYS A 9 3.076 0.504 -5.181 1.00 0.00 N ATOM 111 CA CYS A 9 2.559 1.894 -4.981 1.00 0.00 C ATOM 112 C CYS A 9 3.705 2.831 -4.570 1.00 0.00 C ATOM 113 O CYS A 9 4.837 2.410 -4.412 1.00 0.00 O ATOM 114 CB CYS A 9 1.520 1.785 -3.857 1.00 0.00 C ATOM 115 SG CYS A 9 2.234 0.934 -2.422 1.00 0.00 S ATOM 0 H CYS A 9 3.816 0.225 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 9 2.123 2.304 -5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.181 2.780 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.645 1.241 -4.213 1.00 0.00 H new ATOM 120 N ASN A 10 3.415 4.097 -4.390 1.00 0.00 N ATOM 121 CA ASN A 10 4.478 5.068 -3.980 1.00 0.00 C ATOM 122 C ASN A 10 4.372 5.356 -2.478 1.00 0.00 C ATOM 123 O ASN A 10 3.286 5.373 -1.931 1.00 0.00 O ATOM 124 CB ASN A 10 4.196 6.340 -4.784 1.00 0.00 C ATOM 125 CG ASN A 10 5.038 6.339 -6.061 1.00 0.00 C ATOM 126 OD1 ASN A 10 6.235 6.540 -6.013 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.459 6.119 -7.210 1.00 0.00 N ATOM 0 H ASN A 10 2.486 4.501 -4.510 1.00 0.00 H new ATOM 0 HA ASN A 10 5.480 4.683 -4.168 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.137 6.396 -5.035 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.428 7.220 -4.184 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.012 6.116 -8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.454 5.950 -7.251 1.00 0.00 H new ATOM 134 N PRO A 11 5.506 5.579 -1.855 1.00 0.00 N ATOM 135 CA PRO A 11 5.527 5.874 -0.397 1.00 0.00 C ATOM 136 C PRO A 11 4.916 7.256 -0.115 1.00 0.00 C ATOM 137 O PRO A 11 4.186 7.432 0.843 1.00 0.00 O ATOM 138 CB PRO A 11 7.013 5.838 -0.044 1.00 0.00 C ATOM 139 CG PRO A 11 7.720 6.133 -1.328 1.00 0.00 C ATOM 140 CD PRO A 11 6.857 5.585 -2.434 1.00 0.00 C ATOM 0 HA PRO A 11 4.942 5.168 0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.256 6.577 0.720 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.302 4.864 0.351 1.00 0.00 H new ATOM 0 HG2 PRO A 11 7.870 7.206 -1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.707 5.670 -1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.907 6.209 -3.327 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.171 4.583 -2.727 1.00 0.00 H new ATOM 148 N SER A 12 5.201 8.232 -0.945 1.00 0.00 N ATOM 149 CA SER A 12 4.630 9.598 -0.728 1.00 0.00 C ATOM 150 C SER A 12 3.190 9.663 -1.259 1.00 0.00 C ATOM 151 O SER A 12 2.318 10.235 -0.632 1.00 0.00 O ATOM 152 CB SER A 12 5.539 10.543 -1.515 1.00 0.00 C ATOM 153 OG SER A 12 5.201 11.889 -1.205 1.00 0.00 O ATOM 0 H SER A 12 5.804 8.141 -1.763 1.00 0.00 H new ATOM 0 HA SER A 12 4.589 9.863 0.328 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.583 10.352 -1.267 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.428 10.365 -2.585 1.00 0.00 H new ATOM 0 HG SER A 12 5.783 12.496 -1.707 1.00 0.00 H new ATOM 159 N ASN A 13 2.937 9.077 -2.407 1.00 0.00 N ATOM 160 CA ASN A 13 1.555 9.097 -2.980 1.00 0.00 C ATOM 161 C ASN A 13 0.946 7.690 -2.917 1.00 0.00 C ATOM 162 O ASN A 13 0.645 7.084 -3.930 1.00 0.00 O ATOM 163 CB ASN A 13 1.725 9.555 -4.435 1.00 0.00 C ATOM 164 CG ASN A 13 0.412 10.168 -4.936 1.00 0.00 C ATOM 165 OD1 ASN A 13 0.052 11.262 -4.548 1.00 0.00 O ATOM 166 ND2 ASN A 13 -0.324 9.506 -5.788 1.00 0.00 N ATOM 0 H ASN A 13 3.630 8.586 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 13 0.886 9.760 -2.431 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.530 10.286 -4.505 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.007 8.710 -5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.199 9.907 -6.126 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.024 8.588 -6.115 1.00 0.00 H new ATOM 173 N ASP A 14 0.762 7.166 -1.732 1.00 0.00 N ATOM 174 CA ASP A 14 0.171 5.798 -1.599 1.00 0.00 C ATOM 175 C ASP A 14 -1.361 5.877 -1.611 1.00 0.00 C ATOM 176 O ASP A 14 -1.947 6.841 -1.151 1.00 0.00 O ATOM 177 CB ASP A 14 0.684 5.254 -0.257 1.00 0.00 C ATOM 178 CG ASP A 14 0.108 6.067 0.910 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.702 7.076 1.254 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.914 5.663 1.442 1.00 0.00 O ATOM 0 H ASP A 14 0.995 7.625 -0.851 1.00 0.00 H new ATOM 0 HA ASP A 14 0.458 5.147 -2.425 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.403 4.206 -0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.773 5.295 -0.234 1.00 0.00 H new ATOM 185 N GLN A 15 -2.010 4.867 -2.137 1.00 0.00 N ATOM 186 CA GLN A 15 -3.504 4.871 -2.187 1.00 0.00 C ATOM 187 C GLN A 15 -4.037 3.432 -2.133 1.00 0.00 C ATOM 188 O GLN A 15 -4.749 2.985 -3.014 1.00 0.00 O ATOM 189 CB GLN A 15 -3.854 5.543 -3.522 1.00 0.00 C ATOM 190 CG GLN A 15 -4.546 6.885 -3.255 1.00 0.00 C ATOM 191 CD GLN A 15 -5.612 7.143 -4.327 1.00 0.00 C ATOM 192 OE1 GLN A 15 -6.488 6.329 -4.537 1.00 0.00 O ATOM 193 NE2 GLN A 15 -5.579 8.254 -5.014 1.00 0.00 N ATOM 0 H GLN A 15 -1.568 4.038 -2.535 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.950 5.399 -1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.950 5.699 -4.110 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -4.507 4.895 -4.107 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.006 6.877 -2.267 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.811 7.690 -3.258 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.844 8.940 -4.840 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.288 8.436 -5.724 1.00 0.00 H new ATOM 202 N CYS A 16 -3.697 2.704 -1.097 1.00 0.00 N ATOM 203 CA CYS A 16 -4.180 1.292 -0.974 1.00 0.00 C ATOM 204 C CYS A 16 -5.624 1.267 -0.451 1.00 0.00 C ATOM 205 O CYS A 16 -6.173 2.284 -0.067 1.00 0.00 O ATOM 206 CB CYS A 16 -3.226 0.625 0.023 1.00 0.00 C ATOM 207 SG CYS A 16 -2.769 -1.019 -0.582 1.00 0.00 S ATOM 0 H CYS A 16 -3.106 3.026 -0.331 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.185 0.774 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.333 1.237 0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.703 0.545 1.000 1.00 0.00 H new ATOM 212 N CYS A 17 -6.245 0.111 -0.442 1.00 0.00 N ATOM 213 CA CYS A 17 -7.657 0.015 0.046 1.00 0.00 C ATOM 214 C CYS A 17 -7.696 -0.048 1.579 1.00 0.00 C ATOM 215 O CYS A 17 -6.899 -0.725 2.203 1.00 0.00 O ATOM 216 CB CYS A 17 -8.207 -1.279 -0.565 1.00 0.00 C ATOM 217 SG CYS A 17 -9.986 -1.103 -0.849 1.00 0.00 S ATOM 0 H CYS A 17 -5.834 -0.770 -0.752 1.00 0.00 H new ATOM 0 HA CYS A 17 -8.248 0.883 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.698 -1.496 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.016 -2.119 0.103 1.00 0.00 H new ATOM 222 N LYS A 18 -8.622 0.657 2.185 1.00 0.00 N ATOM 223 CA LYS A 18 -8.725 0.651 3.681 1.00 0.00 C ATOM 224 C LYS A 18 -9.465 -0.601 4.180 1.00 0.00 C ATOM 225 O LYS A 18 -9.388 -0.940 5.347 1.00 0.00 O ATOM 226 CB LYS A 18 -9.514 1.915 4.039 1.00 0.00 C ATOM 227 CG LYS A 18 -8.557 3.106 4.142 1.00 0.00 C ATOM 228 CD LYS A 18 -9.112 4.129 5.139 1.00 0.00 C ATOM 229 CE LYS A 18 -9.765 5.289 4.379 1.00 0.00 C ATOM 230 NZ LYS A 18 -11.229 5.008 4.420 1.00 0.00 N ATOM 0 H LYS A 18 -9.312 1.237 1.708 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.740 0.636 4.148 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.272 2.109 3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.038 1.773 4.984 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.572 2.767 4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.430 3.569 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.842 3.654 5.794 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.310 4.504 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.534 6.246 4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.403 5.341 3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.741 5.761 3.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.420 4.095 3.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.548 4.972 5.409 1.00 0.00 H new ATOM 244 N SER A 19 -10.175 -1.292 3.316 1.00 0.00 N ATOM 245 CA SER A 19 -10.909 -2.522 3.755 1.00 0.00 C ATOM 246 C SER A 19 -9.930 -3.541 4.353 1.00 0.00 C ATOM 247 O SER A 19 -10.197 -4.141 5.377 1.00 0.00 O ATOM 248 CB SER A 19 -11.556 -3.079 2.486 1.00 0.00 C ATOM 249 OG SER A 19 -12.491 -4.089 2.840 1.00 0.00 O ATOM 0 H SER A 19 -10.277 -1.057 2.329 1.00 0.00 H new ATOM 0 HA SER A 19 -11.649 -2.304 4.525 1.00 0.00 H new ATOM 0 HB2 SER A 19 -12.056 -2.280 1.938 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.793 -3.489 1.825 1.00 0.00 H new ATOM 0 HG SER A 19 -12.909 -4.447 2.029 1.00 0.00 H new ATOM 255 N SER A 20 -8.794 -3.732 3.725 1.00 0.00 N ATOM 256 CA SER A 20 -7.790 -4.703 4.258 1.00 0.00 C ATOM 257 C SER A 20 -6.690 -3.976 5.055 1.00 0.00 C ATOM 258 O SER A 20 -5.739 -4.591 5.498 1.00 0.00 O ATOM 259 CB SER A 20 -7.199 -5.381 3.021 1.00 0.00 C ATOM 260 OG SER A 20 -7.363 -6.789 3.134 1.00 0.00 O ATOM 0 H SER A 20 -8.520 -3.256 2.865 1.00 0.00 H new ATOM 0 HA SER A 20 -8.243 -5.420 4.943 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.694 -5.017 2.121 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.142 -5.133 2.926 1.00 0.00 H new ATOM 0 HG SER A 20 -6.987 -7.227 2.342 1.00 0.00 H new ATOM 266 N ASN A 21 -6.816 -2.675 5.243 1.00 0.00 N ATOM 267 CA ASN A 21 -5.788 -1.898 6.012 1.00 0.00 C ATOM 268 C ASN A 21 -4.379 -2.166 5.460 1.00 0.00 C ATOM 269 O ASN A 21 -3.573 -2.837 6.079 1.00 0.00 O ATOM 270 CB ASN A 21 -5.919 -2.384 7.462 1.00 0.00 C ATOM 271 CG ASN A 21 -6.369 -1.220 8.350 1.00 0.00 C ATOM 272 OD1 ASN A 21 -5.555 -0.444 8.812 1.00 0.00 O ATOM 273 ND2 ASN A 21 -7.639 -1.064 8.612 1.00 0.00 N ATOM 0 H ASN A 21 -7.595 -2.118 4.892 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.944 -0.822 5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.640 -3.200 7.520 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.965 -2.776 7.813 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.947 -0.292 9.203 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.323 -1.714 8.225 1.00 0.00 H new ATOM 280 N LEU A 22 -4.081 -1.646 4.295 1.00 0.00 N ATOM 281 CA LEU A 22 -2.731 -1.870 3.694 1.00 0.00 C ATOM 282 C LEU A 22 -1.982 -0.540 3.540 1.00 0.00 C ATOM 283 O LEU A 22 -2.574 0.489 3.269 1.00 0.00 O ATOM 284 CB LEU A 22 -3.006 -2.493 2.323 1.00 0.00 C ATOM 285 CG LEU A 22 -3.364 -3.972 2.492 1.00 0.00 C ATOM 286 CD1 LEU A 22 -4.227 -4.425 1.313 1.00 0.00 C ATOM 287 CD2 LEU A 22 -2.081 -4.806 2.536 1.00 0.00 C ATOM 0 H LEU A 22 -4.715 -1.076 3.735 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.107 -2.510 4.317 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.822 -1.965 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.129 -2.392 1.684 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.917 -4.108 3.421 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.482 -5.478 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.141 -3.831 1.282 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.674 -4.289 0.384 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.335 -5.859 2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.527 -4.670 1.607 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.466 -4.483 3.376 1.00 0.00 H new ATOM 299 N VAL A 23 -0.682 -0.561 3.705 1.00 0.00 N ATOM 300 CA VAL A 23 0.122 0.697 3.564 1.00 0.00 C ATOM 301 C VAL A 23 1.276 0.479 2.575 1.00 0.00 C ATOM 302 O VAL A 23 1.785 -0.617 2.435 1.00 0.00 O ATOM 303 CB VAL A 23 0.660 1.013 4.969 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.504 1.371 5.897 1.00 0.00 C ATOM 305 CG2 VAL A 23 1.408 -0.200 5.538 1.00 0.00 C ATOM 0 H VAL A 23 -0.141 -1.395 3.932 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.479 1.520 3.178 1.00 0.00 H new ATOM 0 HB VAL A 23 1.348 1.855 4.899 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.120 1.595 6.892 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.027 2.244 5.505 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.195 0.530 5.955 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.783 0.038 6.533 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.729 -1.050 5.600 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.244 -0.451 4.885 1.00 0.00 H new ATOM 315 N CYS A 24 1.688 1.516 1.887 1.00 0.00 N ATOM 316 CA CYS A 24 2.808 1.370 0.901 1.00 0.00 C ATOM 317 C CYS A 24 4.156 1.265 1.629 1.00 0.00 C ATOM 318 O CYS A 24 4.381 1.912 2.635 1.00 0.00 O ATOM 319 CB CYS A 24 2.755 2.632 0.037 1.00 0.00 C ATOM 320 SG CYS A 24 3.481 2.287 -1.586 1.00 0.00 S ATOM 0 H CYS A 24 1.299 2.456 1.964 1.00 0.00 H new ATOM 0 HA CYS A 24 2.706 0.466 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.723 2.963 -0.078 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.297 3.442 0.525 1.00 0.00 H new ATOM 325 N SER A 25 5.050 0.447 1.125 1.00 0.00 N ATOM 326 CA SER A 25 6.386 0.283 1.778 1.00 0.00 C ATOM 327 C SER A 25 7.495 0.877 0.901 1.00 0.00 C ATOM 328 O SER A 25 7.294 1.163 -0.265 1.00 0.00 O ATOM 329 CB SER A 25 6.571 -1.229 1.918 1.00 0.00 C ATOM 330 OG SER A 25 7.575 -1.494 2.889 1.00 0.00 O ATOM 0 H SER A 25 4.910 -0.116 0.286 1.00 0.00 H new ATOM 0 HA SER A 25 6.437 0.797 2.738 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.631 -1.696 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.854 -1.662 0.959 1.00 0.00 H new ATOM 0 HG SER A 25 7.693 -2.462 2.981 1.00 0.00 H new ATOM 336 N ARG A 26 8.668 1.058 1.458 1.00 0.00 N ATOM 337 CA ARG A 26 9.805 1.629 0.670 1.00 0.00 C ATOM 338 C ARG A 26 10.753 0.517 0.192 1.00 0.00 C ATOM 339 O ARG A 26 11.510 0.706 -0.742 1.00 0.00 O ATOM 340 CB ARG A 26 10.533 2.566 1.640 1.00 0.00 C ATOM 341 CG ARG A 26 10.475 4.000 1.107 1.00 0.00 C ATOM 342 CD ARG A 26 10.994 4.968 2.177 1.00 0.00 C ATOM 343 NE ARG A 26 12.482 4.855 2.120 1.00 0.00 N ATOM 344 CZ ARG A 26 13.199 5.114 3.183 1.00 0.00 C ATOM 345 NH1 ARG A 26 13.303 4.224 4.137 1.00 0.00 N ATOM 346 NH2 ARG A 26 13.816 6.264 3.290 1.00 0.00 N ATOM 0 H ARG A 26 8.888 0.834 2.429 1.00 0.00 H new ATOM 0 HA ARG A 26 9.456 2.148 -0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.072 2.515 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.570 2.252 1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 26 11.076 4.087 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 26 9.451 4.257 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 26 10.669 5.989 1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.617 4.702 3.164 1.00 0.00 H new ATOM 0 HE ARG A 26 12.939 4.576 1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 26 12.825 3.327 4.052 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.862 4.427 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 26 13.737 6.956 2.545 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.375 6.467 4.118 1.00 0.00 H new ATOM 360 N ALA A 27 10.724 -0.637 0.825 1.00 0.00 N ATOM 361 CA ALA A 27 11.628 -1.758 0.410 1.00 0.00 C ATOM 362 C ALA A 27 11.410 -2.114 -1.064 1.00 0.00 C ATOM 363 O ALA A 27 12.345 -2.177 -1.840 1.00 0.00 O ATOM 364 CB ALA A 27 11.244 -2.936 1.310 1.00 0.00 C ATOM 0 H ALA A 27 10.111 -0.849 1.612 1.00 0.00 H new ATOM 0 HA ALA A 27 12.680 -1.490 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 11.865 -3.798 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 27 11.398 -2.662 2.354 1.00 0.00 H new ATOM 0 HB3 ALA A 27 10.195 -3.188 1.152 1.00 0.00 H new ATOM 370 N HIS A 28 10.183 -2.344 -1.452 1.00 0.00 N ATOM 371 CA HIS A 28 9.891 -2.695 -2.877 1.00 0.00 C ATOM 372 C HIS A 28 8.757 -1.822 -3.438 1.00 0.00 C ATOM 373 O HIS A 28 8.164 -2.152 -4.448 1.00 0.00 O ATOM 374 CB HIS A 28 9.462 -4.166 -2.842 1.00 0.00 C ATOM 375 CG HIS A 28 10.681 -5.048 -2.825 1.00 0.00 C ATOM 376 ND1 HIS A 28 11.593 -5.071 -3.870 1.00 0.00 N ATOM 377 CD2 HIS A 28 11.152 -5.943 -1.897 1.00 0.00 C ATOM 378 CE1 HIS A 28 12.557 -5.953 -3.547 1.00 0.00 C ATOM 379 NE2 HIS A 28 12.337 -6.513 -2.355 1.00 0.00 N ATOM 0 H HIS A 28 9.366 -2.304 -0.842 1.00 0.00 H new ATOM 0 HA HIS A 28 10.756 -2.530 -3.519 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.851 -4.356 -1.959 1.00 0.00 H new ATOM 0 HB3 HIS A 28 8.846 -4.396 -3.711 1.00 0.00 H new ATOM 0 HD2 HIS A 28 10.676 -6.171 -0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.405 -6.180 -4.176 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.913 -7.209 -1.882 1.00 0.00 H new ATOM 387 N ARG A 29 8.451 -0.714 -2.792 1.00 0.00 N ATOM 388 CA ARG A 29 7.353 0.183 -3.280 1.00 0.00 C ATOM 389 C ARG A 29 6.083 -0.636 -3.551 1.00 0.00 C ATOM 390 O ARG A 29 5.651 -0.773 -4.680 1.00 0.00 O ATOM 391 CB ARG A 29 7.881 0.820 -4.576 1.00 0.00 C ATOM 392 CG ARG A 29 9.179 1.592 -4.302 1.00 0.00 C ATOM 393 CD ARG A 29 8.962 2.598 -3.165 1.00 0.00 C ATOM 394 NE ARG A 29 9.877 3.738 -3.466 1.00 0.00 N ATOM 395 CZ ARG A 29 11.174 3.563 -3.457 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.779 3.219 -2.352 1.00 0.00 N ATOM 397 NH2 ARG A 29 11.864 3.735 -4.555 1.00 0.00 N ATOM 0 H ARG A 29 8.919 -0.394 -1.944 1.00 0.00 H new ATOM 0 HA ARG A 29 7.090 0.943 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.061 0.046 -5.322 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.130 1.493 -4.990 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.976 0.897 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.499 2.114 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.924 2.927 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.193 2.153 -2.197 1.00 0.00 H new ATOM 0 HE ARG A 29 9.490 4.657 -3.680 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.241 3.087 -1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.790 3.083 -2.345 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.391 4.005 -5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.875 3.599 -4.549 1.00 0.00 H new ATOM 411 N TRP A 30 5.488 -1.186 -2.520 1.00 0.00 N ATOM 412 CA TRP A 30 4.249 -2.005 -2.708 1.00 0.00 C ATOM 413 C TRP A 30 3.347 -1.912 -1.468 1.00 0.00 C ATOM 414 O TRP A 30 3.707 -1.318 -0.471 1.00 0.00 O ATOM 415 CB TRP A 30 4.738 -3.447 -2.930 1.00 0.00 C ATOM 416 CG TRP A 30 5.230 -4.038 -1.644 1.00 0.00 C ATOM 417 CD1 TRP A 30 6.239 -3.539 -0.898 1.00 0.00 C ATOM 418 CD2 TRP A 30 4.756 -5.227 -0.949 1.00 0.00 C ATOM 419 NE1 TRP A 30 6.416 -4.342 0.213 1.00 0.00 N ATOM 420 CE2 TRP A 30 5.526 -5.399 0.227 1.00 0.00 C ATOM 421 CE3 TRP A 30 3.744 -6.164 -1.220 1.00 0.00 C ATOM 422 CZ2 TRP A 30 5.298 -6.462 1.101 1.00 0.00 C ATOM 423 CZ3 TRP A 30 3.513 -7.236 -0.343 1.00 0.00 C ATOM 424 CH2 TRP A 30 4.289 -7.385 0.815 1.00 0.00 C ATOM 0 H TRP A 30 5.807 -1.103 -1.555 1.00 0.00 H new ATOM 0 HA TRP A 30 3.653 -1.653 -3.550 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.926 -4.055 -3.330 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.538 -3.456 -3.671 1.00 0.00 H new ATOM 0 HD1 TRP A 30 6.815 -2.655 -1.132 1.00 0.00 H new ATOM 0 HE1 TRP A 30 7.118 -4.175 0.934 1.00 0.00 H new ATOM 0 HE3 TRP A 30 3.140 -6.059 -2.109 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 5.897 -6.571 1.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.733 -7.950 -0.562 1.00 0.00 H new ATOM 0 HH2 TRP A 30 4.107 -8.212 1.485 1.00 0.00 H new ATOM 435 N CYS A 31 2.177 -2.496 -1.531 1.00 0.00 N ATOM 436 CA CYS A 31 1.241 -2.442 -0.366 1.00 0.00 C ATOM 437 C CYS A 31 1.476 -3.631 0.574 1.00 0.00 C ATOM 438 O CYS A 31 1.311 -4.777 0.197 1.00 0.00 O ATOM 439 CB CYS A 31 -0.162 -2.507 -0.976 1.00 0.00 C ATOM 440 SG CYS A 31 -0.832 -0.831 -1.127 1.00 0.00 S ATOM 0 H CYS A 31 1.829 -3.009 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 31 1.386 -1.541 0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.123 -2.984 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.814 -3.116 -0.350 1.00 0.00 H new ATOM 445 N LYS A 32 1.855 -3.357 1.798 1.00 0.00 N ATOM 446 CA LYS A 32 2.100 -4.457 2.783 1.00 0.00 C ATOM 447 C LYS A 32 1.111 -4.353 3.954 1.00 0.00 C ATOM 448 O LYS A 32 0.560 -3.299 4.223 1.00 0.00 O ATOM 449 CB LYS A 32 3.545 -4.260 3.266 1.00 0.00 C ATOM 450 CG LYS A 32 3.705 -2.886 3.932 1.00 0.00 C ATOM 451 CD LYS A 32 4.825 -2.949 4.974 1.00 0.00 C ATOM 452 CE LYS A 32 4.328 -2.364 6.301 1.00 0.00 C ATOM 453 NZ LYS A 32 5.306 -2.834 7.325 1.00 0.00 N ATOM 0 H LYS A 32 2.006 -2.415 2.159 1.00 0.00 H new ATOM 0 HA LYS A 32 1.959 -5.443 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.809 -5.047 3.973 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.231 -4.345 2.424 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.935 -2.131 3.181 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.769 -2.589 4.406 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.144 -3.981 5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.694 -2.392 4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.291 -1.275 6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.320 -2.709 6.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.030 -2.472 8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.315 -3.874 7.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.255 -2.484 7.085 1.00 0.00 H new ATOM 467 N TYR A 33 0.882 -5.439 4.651 1.00 0.00 N ATOM 468 CA TYR A 33 -0.070 -5.410 5.803 1.00 0.00 C ATOM 469 C TYR A 33 0.702 -5.366 7.129 1.00 0.00 C ATOM 470 O TYR A 33 1.011 -6.391 7.711 1.00 0.00 O ATOM 471 CB TYR A 33 -0.882 -6.707 5.685 1.00 0.00 C ATOM 472 CG TYR A 33 -1.936 -6.749 6.770 1.00 0.00 C ATOM 473 CD1 TYR A 33 -2.997 -5.835 6.753 1.00 0.00 C ATOM 474 CD2 TYR A 33 -1.850 -7.701 7.794 1.00 0.00 C ATOM 475 CE1 TYR A 33 -3.970 -5.873 7.759 1.00 0.00 C ATOM 476 CE2 TYR A 33 -2.823 -7.738 8.800 1.00 0.00 C ATOM 477 CZ TYR A 33 -3.883 -6.824 8.782 1.00 0.00 C ATOM 478 OH TYR A 33 -4.842 -6.859 9.775 1.00 0.00 O ATOM 0 H TYR A 33 1.314 -6.345 4.471 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.713 -4.530 5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.354 -6.764 4.704 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.222 -7.570 5.772 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -3.065 -5.101 5.964 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.033 -8.407 7.807 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.788 -5.168 7.746 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.756 -8.472 9.590 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.633 -7.579 10.406 1.00 0.00 H new