USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 206 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 Set 1.1: A 5 HIS :FLIP no HE2:sc= -7.1! C(o=-19!,f=-15!) USER MOD Set 1.2: A 7 CYS SG : rot -49:sc= -3.47! USER MOD Set 1.3: A 9 CYS SG : rot -85:sc= 1.11 USER MOD Set 1.4: A 11 CYS SG : rot 130:sc= 0.133 USER MOD Set 1.5: A 14 CYS SG : rot 90:sc= -3.61! USER MOD Set 1.6: A 20 CYS SG : rot -50:sc= 0.846 USER MOD Set 1.7: A 24 CYS SG : rot -31:sc= -1.4! USER MOD Set 1.8: A 26 CYS SG : rot 140:sc= -0.764! USER MOD Set 1.9: A 30 CYS SG : rot 169:sc= 1.79 USER MOD Set 1.10: A 36 CYS SG : rot 82:sc= -1.4! USER MOD Set 1.11: A 38 CYS SG : rot 153:sc= -0.814! USER MOD Single : A 8 GLN :FLIP amide:sc= -1.23! C(o=-2.2!,f=-1.2!) USER MOD Single : A 10 GLN : amide:sc=-0.000252 X(o=-0.00025,f=-0.14) USER MOD Single : A 13 SER OG : rot -3:sc= 0.644! USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.515 K(o=-0.51,f=-4.4!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.64 F(o=-1.3,f=-0.64) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.393 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -55:sc= 0.0588 USER MOD Single : A 31 ASN : amide:sc= -1.09 K(o=-1.1,f=-5.7!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 8.799 3.561 -4.551 1.00 0.00 N ATOM 50 CA GLY A 4 7.973 3.239 -3.354 1.00 0.00 C ATOM 51 C GLY A 4 7.733 4.511 -2.539 1.00 0.00 C ATOM 52 O GLY A 4 8.347 5.532 -2.775 1.00 0.00 O ATOM 0 HA2 GLY A 4 7.021 2.807 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.478 2.492 -2.741 1.00 0.00 H new ATOM 56 N HIS A 5 6.852 4.459 -1.575 1.00 0.00 N ATOM 57 CA HIS A 5 6.594 5.671 -0.747 1.00 0.00 C ATOM 58 C HIS A 5 6.293 5.256 0.691 1.00 0.00 C ATOM 59 O HIS A 5 7.184 5.115 1.506 1.00 0.00 O ATOM 60 CB HIS A 5 5.381 6.385 -1.372 1.00 0.00 C ATOM 61 CG HIS A 5 4.503 5.418 -2.131 1.00 0.00 C ATOM 62 ND1 HIS A 5 4.647 4.816 -3.359 1.00 0.00 N flip ATOM 63 CD2 HIS A 5 3.277 4.988 -1.644 1.00 0.00 C flip ATOM 64 CE1 HIS A 5 3.533 4.032 -3.629 1.00 0.00 C flip ATOM 65 NE2 HIS A 5 2.740 4.168 -2.567 1.00 0.00 N flip ATOM 0 H HIS A 5 6.304 3.635 -1.327 1.00 0.00 H new ATOM 0 HA HIS A 5 7.459 6.334 -0.726 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.799 6.869 -0.588 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.726 7.170 -2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.450 4.928 -3.978 1.00 0.00 H new ATOM 0 HD2 HIS A 5 2.834 5.261 -0.698 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.349 3.438 -4.512 1.00 0.00 H new ATOM 73 N GLU A 6 5.049 5.053 1.010 1.00 0.00 N ATOM 74 CA GLU A 6 4.700 4.640 2.395 1.00 0.00 C ATOM 75 C GLU A 6 3.314 3.998 2.419 1.00 0.00 C ATOM 76 O GLU A 6 2.309 4.674 2.517 1.00 0.00 O ATOM 77 CB GLU A 6 4.708 5.935 3.208 1.00 0.00 C ATOM 78 CG GLU A 6 5.917 5.940 4.145 1.00 0.00 C ATOM 79 CD GLU A 6 5.761 7.057 5.177 1.00 0.00 C ATOM 80 OE1 GLU A 6 5.509 8.180 4.772 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.895 6.772 6.356 1.00 0.00 O ATOM 0 H GLU A 6 4.259 5.155 0.373 1.00 0.00 H new ATOM 0 HA GLU A 6 5.397 3.904 2.796 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.748 6.796 2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.787 6.021 3.785 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.005 4.977 4.647 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.833 6.085 3.572 1.00 0.00 H new ATOM 88 N CYS A 7 3.248 2.698 2.340 1.00 0.00 N ATOM 89 CA CYS A 7 1.953 2.023 2.369 1.00 0.00 C ATOM 90 C CYS A 7 1.462 1.944 3.800 1.00 0.00 C ATOM 91 O CYS A 7 1.658 0.968 4.497 1.00 0.00 O ATOM 92 CB CYS A 7 2.201 0.637 1.755 1.00 0.00 C ATOM 93 SG CYS A 7 1.118 -0.632 2.449 1.00 0.00 S ATOM 0 H CYS A 7 4.055 2.080 2.256 1.00 0.00 H new ATOM 0 HA CYS A 7 1.180 2.549 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.050 0.689 0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.240 0.352 1.918 1.00 0.00 H new ATOM 0 HG CYS A 7 1.146 -0.564 3.747 1.00 0.00 H new ATOM 98 N GLN A 8 0.758 2.939 4.226 1.00 0.00 N ATOM 99 CA GLN A 8 0.176 2.868 5.573 1.00 0.00 C ATOM 100 C GLN A 8 -1.130 2.101 5.406 1.00 0.00 C ATOM 101 O GLN A 8 -2.012 2.145 6.240 1.00 0.00 O ATOM 102 CB GLN A 8 -0.076 4.313 6.003 1.00 0.00 C ATOM 103 CG GLN A 8 1.137 4.835 6.776 1.00 0.00 C ATOM 104 CD GLN A 8 1.349 3.987 8.033 1.00 0.00 C ATOM 105 OE1 GLN A 8 2.090 2.913 7.966 1.00 0.00 O flip ATOM 106 NE2 GLN A 8 0.837 4.305 9.087 1.00 0.00 N flip ATOM 0 H GLN A 8 0.562 3.792 3.702 1.00 0.00 H new ATOM 0 HA GLN A 8 0.802 2.378 6.318 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -0.259 4.937 5.128 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.969 4.368 6.626 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.026 4.798 6.146 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.984 5.879 7.051 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.258 5.143 9.140 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.986 3.734 9.919 1.00 0.00 H new ATOM 115 N CYS A 9 -1.255 1.400 4.294 1.00 0.00 N ATOM 116 CA CYS A 9 -2.479 0.638 4.017 1.00 0.00 C ATOM 117 C CYS A 9 -2.864 -0.243 5.188 1.00 0.00 C ATOM 118 O CYS A 9 -2.074 -0.995 5.725 1.00 0.00 O ATOM 119 CB CYS A 9 -2.119 -0.190 2.799 1.00 0.00 C ATOM 120 SG CYS A 9 -1.750 0.917 1.398 1.00 0.00 S ATOM 0 H CYS A 9 -0.539 1.336 3.570 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.343 1.281 3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.256 -0.819 3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.943 -0.856 2.543 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.855 1.230 0.790 1.00 0.00 H new ATOM 125 N GLN A 10 -4.101 -0.163 5.549 1.00 0.00 N ATOM 126 CA GLN A 10 -4.632 -0.994 6.651 1.00 0.00 C ATOM 127 C GLN A 10 -5.634 -1.967 6.044 1.00 0.00 C ATOM 128 O GLN A 10 -6.430 -2.576 6.730 1.00 0.00 O ATOM 129 CB GLN A 10 -5.320 -0.016 7.604 1.00 0.00 C ATOM 130 CG GLN A 10 -5.458 -0.657 8.985 1.00 0.00 C ATOM 131 CD GLN A 10 -6.786 -0.233 9.615 1.00 0.00 C ATOM 132 OE1 GLN A 10 -7.183 0.910 9.512 1.00 0.00 O ATOM 133 NE2 GLN A 10 -7.495 -1.114 10.266 1.00 0.00 N ATOM 0 H GLN A 10 -4.785 0.458 5.117 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.870 -1.566 7.180 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.742 0.905 7.676 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.303 0.254 7.217 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.414 -1.743 8.899 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.628 -0.354 9.623 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.161 -2.074 10.352 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.383 -0.843 10.688 1.00 0.00 H new ATOM 142 N CYS A 11 -5.595 -2.096 4.741 1.00 0.00 N ATOM 143 CA CYS A 11 -6.520 -3.002 4.037 1.00 0.00 C ATOM 144 C CYS A 11 -6.426 -4.425 4.601 1.00 0.00 C ATOM 145 O CYS A 11 -6.108 -4.634 5.754 1.00 0.00 O ATOM 146 CB CYS A 11 -6.014 -2.957 2.602 1.00 0.00 C ATOM 147 SG CYS A 11 -6.015 -1.249 1.995 1.00 0.00 S ATOM 0 H CYS A 11 -4.944 -1.597 4.134 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.566 -2.712 4.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.006 -3.369 2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.645 -3.578 1.966 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.858 -0.974 1.471 1.00 0.00 H new ATOM 152 N GLY A 12 -6.694 -5.403 3.787 1.00 0.00 N ATOM 153 CA GLY A 12 -6.618 -6.812 4.257 1.00 0.00 C ATOM 154 C GLY A 12 -5.421 -7.481 3.593 1.00 0.00 C ATOM 155 O GLY A 12 -4.907 -8.475 4.064 1.00 0.00 O ATOM 0 H GLY A 12 -6.964 -5.287 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.516 -6.844 5.342 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.536 -7.344 4.007 1.00 0.00 H new ATOM 159 N SER A 13 -4.968 -6.931 2.502 1.00 0.00 N ATOM 160 CA SER A 13 -3.791 -7.519 1.805 1.00 0.00 C ATOM 161 C SER A 13 -2.568 -6.633 2.025 1.00 0.00 C ATOM 162 O SER A 13 -1.495 -6.891 1.517 1.00 0.00 O ATOM 163 CB SER A 13 -4.176 -7.560 0.326 1.00 0.00 C ATOM 164 OG SER A 13 -3.012 -7.797 -0.455 1.00 0.00 O ATOM 0 H SER A 13 -5.362 -6.099 2.062 1.00 0.00 H new ATOM 0 HA SER A 13 -3.539 -8.512 2.177 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.911 -8.345 0.151 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.640 -6.618 0.033 1.00 0.00 H new ATOM 0 HG SER A 13 -2.226 -7.829 0.130 1.00 0.00 H new ATOM 170 N CYS A 14 -2.727 -5.590 2.787 1.00 0.00 N ATOM 171 CA CYS A 14 -1.604 -4.678 3.063 1.00 0.00 C ATOM 172 C CYS A 14 -1.099 -4.913 4.471 1.00 0.00 C ATOM 173 O CYS A 14 0.075 -4.811 4.771 1.00 0.00 O ATOM 174 CB CYS A 14 -2.229 -3.303 2.943 1.00 0.00 C ATOM 175 SG CYS A 14 -2.096 -2.721 1.238 1.00 0.00 S ATOM 0 H CYS A 14 -3.607 -5.333 3.235 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.754 -4.812 2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.276 -3.341 3.244 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.729 -2.606 3.616 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.145 -3.097 0.568 1.00 0.00 H new ATOM 180 N LYS A 15 -2.005 -5.227 5.323 1.00 0.00 N ATOM 181 CA LYS A 15 -1.660 -5.488 6.752 1.00 0.00 C ATOM 182 C LYS A 15 -0.941 -6.833 6.891 1.00 0.00 C ATOM 183 O LYS A 15 -0.144 -7.030 7.788 1.00 0.00 O ATOM 184 CB LYS A 15 -3.002 -5.523 7.484 1.00 0.00 C ATOM 185 CG LYS A 15 -3.321 -4.132 8.034 1.00 0.00 C ATOM 186 CD LYS A 15 -3.654 -4.234 9.524 1.00 0.00 C ATOM 187 CE LYS A 15 -2.407 -3.908 10.349 1.00 0.00 C ATOM 188 NZ LYS A 15 -2.136 -5.142 11.137 1.00 0.00 N ATOM 0 H LYS A 15 -2.996 -5.320 5.100 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.992 -4.728 7.157 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.790 -5.846 6.804 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.966 -6.248 8.298 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.470 -3.467 7.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.162 -3.699 7.492 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.460 -3.545 9.775 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.008 -5.238 9.761 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.563 -3.656 9.707 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.578 -3.052 11.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.294 -4.997 11.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.954 -5.353 11.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.971 -5.938 10.489 1.00 0.00 H new ATOM 202 N ASN A 16 -1.215 -7.761 6.017 1.00 0.00 N ATOM 203 CA ASN A 16 -0.545 -9.090 6.109 1.00 0.00 C ATOM 204 C ASN A 16 0.690 -9.127 5.205 1.00 0.00 C ATOM 205 O ASN A 16 1.538 -9.989 5.331 1.00 0.00 O ATOM 206 CB ASN A 16 -1.594 -10.096 5.635 1.00 0.00 C ATOM 207 CG ASN A 16 -2.709 -10.194 6.677 1.00 0.00 C ATOM 208 OD1 ASN A 16 -3.069 -9.210 7.291 1.00 0.00 O ATOM 209 ND2 ASN A 16 -3.274 -11.348 6.907 1.00 0.00 N ATOM 0 H ASN A 16 -1.872 -7.658 5.244 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.200 -9.309 7.119 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.005 -9.785 4.675 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.135 -11.073 5.484 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.017 -11.423 7.602 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.972 -12.175 6.392 1.00 0.00 H new ATOM 216 N ASN A 17 0.800 -8.197 4.297 1.00 0.00 N ATOM 217 CA ASN A 17 1.982 -8.177 3.390 1.00 0.00 C ATOM 218 C ASN A 17 2.920 -7.031 3.780 1.00 0.00 C ATOM 219 O ASN A 17 2.728 -5.898 3.383 1.00 0.00 O ATOM 220 CB ASN A 17 1.407 -7.949 1.992 1.00 0.00 C ATOM 221 CG ASN A 17 1.158 -9.298 1.317 1.00 0.00 C ATOM 222 OD1 ASN A 17 2.076 -9.920 0.819 1.00 0.00 O ATOM 223 ND2 ASN A 17 -0.053 -9.782 1.278 1.00 0.00 N ATOM 0 H ASN A 17 0.123 -7.450 4.144 1.00 0.00 H new ATOM 0 HA ASN A 17 2.562 -9.098 3.443 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.476 -7.386 2.057 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.098 -7.354 1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.229 -10.681 0.830 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.824 -9.261 1.696 1.00 0.00 H new ATOM 230 N GLU A 18 3.926 -7.314 4.560 1.00 0.00 N ATOM 231 CA GLU A 18 4.868 -6.235 4.980 1.00 0.00 C ATOM 232 C GLU A 18 5.981 -6.063 3.949 1.00 0.00 C ATOM 233 O GLU A 18 6.907 -5.301 4.141 1.00 0.00 O ATOM 234 CB GLU A 18 5.441 -6.708 6.313 1.00 0.00 C ATOM 235 CG GLU A 18 6.372 -7.897 6.076 1.00 0.00 C ATOM 236 CD GLU A 18 6.370 -8.800 7.310 1.00 0.00 C ATOM 237 OE1 GLU A 18 5.429 -9.563 7.459 1.00 0.00 O ATOM 238 OE2 GLU A 18 7.307 -8.713 8.085 1.00 0.00 O ATOM 0 H GLU A 18 4.138 -8.243 4.925 1.00 0.00 H new ATOM 0 HA GLU A 18 4.371 -5.269 5.067 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.986 -5.896 6.795 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.633 -6.994 6.987 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.046 -8.459 5.201 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.383 -7.546 5.871 1.00 0.00 H new ATOM 245 N GLN A 19 5.895 -6.761 2.858 1.00 0.00 N ATOM 246 CA GLN A 19 6.948 -6.633 1.811 1.00 0.00 C ATOM 247 C GLN A 19 6.595 -5.507 0.842 1.00 0.00 C ATOM 248 O GLN A 19 7.316 -5.223 -0.093 1.00 0.00 O ATOM 249 CB GLN A 19 6.971 -7.981 1.089 1.00 0.00 C ATOM 250 CG GLN A 19 8.202 -8.776 1.532 1.00 0.00 C ATOM 251 CD GLN A 19 7.850 -10.264 1.609 1.00 0.00 C ATOM 252 OE1 GLN A 19 7.407 -10.742 2.633 1.00 0.00 O ATOM 253 NE2 GLN A 19 8.030 -11.019 0.560 1.00 0.00 N ATOM 0 H GLN A 19 5.143 -7.416 2.642 1.00 0.00 H new ATOM 0 HA GLN A 19 7.921 -6.391 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.063 -8.541 1.313 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.993 -7.827 0.010 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.020 -8.621 0.829 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.546 -8.422 2.504 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.402 -10.617 -0.300 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.798 -12.012 0.600 1.00 0.00 H new ATOM 262 N CYS A 20 5.489 -4.862 1.066 1.00 0.00 N ATOM 263 CA CYS A 20 5.073 -3.756 0.178 1.00 0.00 C ATOM 264 C CYS A 20 4.693 -2.532 1.013 1.00 0.00 C ATOM 265 O CYS A 20 4.165 -1.561 0.507 1.00 0.00 O ATOM 266 CB CYS A 20 3.858 -4.299 -0.557 1.00 0.00 C ATOM 267 SG CYS A 20 2.487 -4.500 0.606 1.00 0.00 S ATOM 0 H CYS A 20 4.850 -5.059 1.837 1.00 0.00 H new ATOM 0 HA CYS A 20 5.862 -3.442 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.571 -3.619 -1.359 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.098 -5.256 -1.021 1.00 0.00 H new ATOM 0 HG CYS A 20 2.896 -5.159 1.649 1.00 0.00 H new ATOM 272 N GLN A 21 4.962 -2.572 2.289 1.00 0.00 N ATOM 273 CA GLN A 21 4.621 -1.410 3.158 1.00 0.00 C ATOM 274 C GLN A 21 5.658 -0.299 2.980 1.00 0.00 C ATOM 275 O GLN A 21 5.607 0.729 3.625 1.00 0.00 O ATOM 276 CB GLN A 21 4.647 -1.956 4.586 1.00 0.00 C ATOM 277 CG GLN A 21 6.097 -2.151 5.037 1.00 0.00 C ATOM 278 CD GLN A 21 6.145 -3.158 6.188 1.00 0.00 C ATOM 279 OE1 GLN A 21 5.054 -3.431 6.850 1.00 0.00 O flip ATOM 280 NE2 GLN A 21 7.190 -3.700 6.491 1.00 0.00 N flip ATOM 0 H GLN A 21 5.403 -3.358 2.767 1.00 0.00 H new ATOM 0 HA GLN A 21 3.651 -0.979 2.912 1.00 0.00 H new ATOM 0 HB2 GLN A 21 4.136 -1.267 5.259 1.00 0.00 H new ATOM 0 HB3 GLN A 21 4.111 -2.904 4.633 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.703 -2.507 4.204 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.521 -1.199 5.356 1.00 0.00 H new ATOM 0 HE21 GLN A 21 8.043 -3.487 5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.214 -4.367 7.262 1.00 0.00 H new ATOM 289 N LYS A 22 6.593 -0.504 2.098 1.00 0.00 N ATOM 290 CA LYS A 22 7.641 0.528 1.853 1.00 0.00 C ATOM 291 C LYS A 22 7.785 0.776 0.352 1.00 0.00 C ATOM 292 O LYS A 22 8.617 1.546 -0.088 1.00 0.00 O ATOM 293 CB LYS A 22 8.928 -0.065 2.426 1.00 0.00 C ATOM 294 CG LYS A 22 9.303 0.666 3.714 1.00 0.00 C ATOM 295 CD LYS A 22 10.717 1.236 3.584 1.00 0.00 C ATOM 296 CE LYS A 22 10.675 2.755 3.770 1.00 0.00 C ATOM 297 NZ LYS A 22 12.056 3.226 3.457 1.00 0.00 N ATOM 0 H LYS A 22 6.679 -1.348 1.531 1.00 0.00 H new ATOM 0 HA LYS A 22 7.398 1.485 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.792 -1.128 2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.735 0.022 1.699 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.592 1.469 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.252 -0.018 4.561 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.372 0.786 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.131 0.990 2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.943 3.213 3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.390 3.019 4.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.103 4.259 3.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.731 2.780 4.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.298 2.968 2.479 1.00 0.00 H new ATOM 311 N SER A 23 6.978 0.126 -0.434 1.00 0.00 N ATOM 312 CA SER A 23 7.052 0.313 -1.909 1.00 0.00 C ATOM 313 C SER A 23 5.746 -0.141 -2.562 1.00 0.00 C ATOM 314 O SER A 23 5.746 -0.819 -3.570 1.00 0.00 O ATOM 315 CB SER A 23 8.217 -0.563 -2.365 1.00 0.00 C ATOM 316 OG SER A 23 9.278 0.268 -2.821 1.00 0.00 O ATOM 0 H SER A 23 6.265 -0.531 -0.117 1.00 0.00 H new ATOM 0 HA SER A 23 7.200 1.357 -2.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.559 -1.191 -1.542 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.894 -1.231 -3.163 1.00 0.00 H new ATOM 0 HG SER A 23 10.029 -0.290 -3.113 1.00 0.00 H new ATOM 322 N CYS A 24 4.633 0.221 -1.989 1.00 0.00 N ATOM 323 CA CYS A 24 3.333 -0.188 -2.555 1.00 0.00 C ATOM 324 C CYS A 24 3.011 0.735 -3.737 1.00 0.00 C ATOM 325 O CYS A 24 3.726 1.681 -3.989 1.00 0.00 O ATOM 326 CB CYS A 24 2.396 -0.020 -1.353 1.00 0.00 C ATOM 327 SG CYS A 24 1.534 1.570 -1.345 1.00 0.00 S ATOM 0 H CYS A 24 4.575 0.789 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 24 3.272 -1.198 -2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.661 -0.825 -1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.973 -0.119 -0.433 1.00 0.00 H new ATOM 0 HG CYS A 24 2.285 2.474 -1.901 1.00 0.00 H new ATOM 332 N SER A 25 1.984 0.465 -4.490 1.00 0.00 N ATOM 333 CA SER A 25 1.696 1.345 -5.663 1.00 0.00 C ATOM 334 C SER A 25 0.407 2.142 -5.455 1.00 0.00 C ATOM 335 O SER A 25 -0.385 2.304 -6.360 1.00 0.00 O ATOM 336 CB SER A 25 1.551 0.388 -6.845 1.00 0.00 C ATOM 337 OG SER A 25 2.766 -0.327 -7.020 1.00 0.00 O ATOM 0 H SER A 25 1.339 -0.313 -4.351 1.00 0.00 H new ATOM 0 HA SER A 25 2.485 2.081 -5.819 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.729 -0.306 -6.668 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.309 0.944 -7.751 1.00 0.00 H new ATOM 0 HG SER A 25 2.677 -0.944 -7.776 1.00 0.00 H new ATOM 343 N CYS A 26 0.191 2.640 -4.273 1.00 0.00 N ATOM 344 CA CYS A 26 -1.045 3.424 -4.014 1.00 0.00 C ATOM 345 C CYS A 26 -0.700 4.875 -3.671 1.00 0.00 C ATOM 346 O CYS A 26 0.362 5.157 -3.152 1.00 0.00 O ATOM 347 CB CYS A 26 -1.687 2.733 -2.820 1.00 0.00 C ATOM 348 SG CYS A 26 -1.787 0.958 -3.144 1.00 0.00 S ATOM 0 H CYS A 26 0.817 2.538 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.705 3.459 -4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.101 2.918 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.683 3.139 -2.642 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.500 0.302 -2.059 1.00 0.00 H new ATOM 353 N PRO A 27 -1.624 5.747 -3.968 1.00 0.00 N ATOM 354 CA PRO A 27 -1.436 7.187 -3.684 1.00 0.00 C ATOM 355 C PRO A 27 -1.708 7.458 -2.206 1.00 0.00 C ATOM 356 O PRO A 27 -1.808 6.547 -1.409 1.00 0.00 O ATOM 357 CB PRO A 27 -2.482 7.862 -4.564 1.00 0.00 C ATOM 358 CG PRO A 27 -3.548 6.831 -4.780 1.00 0.00 C ATOM 359 CD PRO A 27 -2.921 5.470 -4.591 1.00 0.00 C ATOM 0 HA PRO A 27 -0.427 7.546 -3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.888 8.751 -4.080 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.049 8.184 -5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.367 6.975 -4.075 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.969 6.921 -5.781 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.538 4.833 -3.957 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.802 4.952 -5.543 1.00 0.00 H new ATOM 367 N THR A 28 -1.836 8.697 -1.831 1.00 0.00 N ATOM 368 CA THR A 28 -2.110 9.005 -0.397 1.00 0.00 C ATOM 369 C THR A 28 -3.611 8.969 -0.132 1.00 0.00 C ATOM 370 O THR A 28 -4.168 9.817 0.536 1.00 0.00 O ATOM 371 CB THR A 28 -1.539 10.402 -0.156 1.00 0.00 C ATOM 372 OG1 THR A 28 -1.440 10.638 1.241 1.00 0.00 O ATOM 373 CG2 THR A 28 -2.460 11.449 -0.788 1.00 0.00 C ATOM 0 H THR A 28 -1.764 9.507 -2.447 1.00 0.00 H new ATOM 0 HA THR A 28 -1.655 8.276 0.274 1.00 0.00 H new ATOM 0 HB THR A 28 -0.549 10.472 -0.608 1.00 0.00 H new ATOM 0 HG1 THR A 28 -2.313 10.491 1.660 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.051 12.445 -0.615 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.534 11.268 -1.860 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.451 11.380 -0.339 1.00 0.00 H new ATOM 381 N GLY A 29 -4.248 7.963 -0.637 1.00 0.00 N ATOM 382 CA GLY A 29 -5.704 7.791 -0.422 1.00 0.00 C ATOM 383 C GLY A 29 -5.951 6.306 -0.185 1.00 0.00 C ATOM 384 O GLY A 29 -7.060 5.820 -0.282 1.00 0.00 O ATOM 0 H GLY A 29 -3.813 7.235 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.039 8.378 0.433 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.265 8.141 -1.288 1.00 0.00 H new ATOM 388 N CYS A 30 -4.904 5.579 0.121 1.00 0.00 N ATOM 389 CA CYS A 30 -5.054 4.115 0.359 1.00 0.00 C ATOM 390 C CYS A 30 -5.094 3.825 1.857 1.00 0.00 C ATOM 391 O CYS A 30 -4.370 2.992 2.363 1.00 0.00 O ATOM 392 CB CYS A 30 -3.816 3.493 -0.274 1.00 0.00 C ATOM 393 SG CYS A 30 -4.180 1.791 -0.771 1.00 0.00 S ATOM 0 H CYS A 30 -3.954 5.938 0.215 1.00 0.00 H new ATOM 0 HA CYS A 30 -5.976 3.716 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.505 4.077 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.987 3.507 0.434 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.216 1.341 -1.518 1.00 0.00 H new ATOM 398 N ASN A 31 -5.938 4.512 2.564 1.00 0.00 N ATOM 399 CA ASN A 31 -6.040 4.290 4.035 1.00 0.00 C ATOM 400 C ASN A 31 -7.316 3.510 4.367 1.00 0.00 C ATOM 401 O ASN A 31 -7.744 3.456 5.503 1.00 0.00 O ATOM 402 CB ASN A 31 -6.095 5.691 4.645 1.00 0.00 C ATOM 403 CG ASN A 31 -7.194 6.505 3.961 1.00 0.00 C ATOM 404 OD1 ASN A 31 -8.280 6.010 3.733 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.958 7.743 3.619 1.00 0.00 N ATOM 0 H ASN A 31 -6.567 5.222 2.189 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.203 3.709 4.423 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -6.290 5.625 5.715 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.132 6.188 4.526 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -7.685 8.293 3.161 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.047 8.160 3.810 1.00 0.00 H new ATOM 412 N SER A 32 -7.927 2.905 3.385 1.00 0.00 N ATOM 413 CA SER A 32 -9.174 2.129 3.647 1.00 0.00 C ATOM 414 C SER A 32 -9.314 0.990 2.633 1.00 0.00 C ATOM 415 O SER A 32 -8.959 1.125 1.479 1.00 0.00 O ATOM 416 CB SER A 32 -10.308 3.139 3.484 1.00 0.00 C ATOM 417 OG SER A 32 -11.022 3.244 4.709 1.00 0.00 O ATOM 0 H SER A 32 -7.617 2.914 2.413 1.00 0.00 H new ATOM 0 HA SER A 32 -9.176 1.671 4.636 1.00 0.00 H new ATOM 0 HB2 SER A 32 -9.906 4.111 3.199 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.979 2.824 2.684 1.00 0.00 H new ATOM 0 HG SER A 32 -11.750 3.893 4.609 1.00 0.00 H new ATOM 423 N ASP A 33 -9.826 -0.133 3.056 1.00 0.00 N ATOM 424 CA ASP A 33 -9.985 -1.283 2.120 1.00 0.00 C ATOM 425 C ASP A 33 -10.979 -0.938 1.006 1.00 0.00 C ATOM 426 O ASP A 33 -12.175 -0.899 1.216 1.00 0.00 O ATOM 427 CB ASP A 33 -10.520 -2.426 2.984 1.00 0.00 C ATOM 428 CG ASP A 33 -11.922 -2.075 3.486 1.00 0.00 C ATOM 429 OD1 ASP A 33 -12.030 -1.177 4.306 1.00 0.00 O ATOM 430 OD2 ASP A 33 -12.865 -2.710 3.042 1.00 0.00 O ATOM 0 H ASP A 33 -10.142 -0.305 4.011 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.047 -1.545 1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.550 -3.349 2.406 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.853 -2.600 3.828 1.00 0.00 H new ATOM 435 N ASP A 34 -10.490 -0.688 -0.178 1.00 0.00 N ATOM 436 CA ASP A 34 -11.382 -0.346 -1.306 1.00 0.00 C ATOM 437 C ASP A 34 -10.831 -0.930 -2.575 1.00 0.00 C ATOM 438 O ASP A 34 -10.481 -2.093 -2.648 1.00 0.00 O ATOM 439 CB ASP A 34 -11.419 1.188 -1.318 1.00 0.00 C ATOM 440 CG ASP A 34 -10.005 1.744 -1.503 1.00 0.00 C ATOM 441 OD1 ASP A 34 -9.185 1.051 -2.077 1.00 0.00 O ATOM 442 OD2 ASP A 34 -9.768 2.858 -1.065 1.00 0.00 O ATOM 0 H ASP A 34 -9.496 -0.708 -0.408 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.390 -0.750 -1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.065 1.538 -2.123 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.845 1.557 -0.385 1.00 0.00 H new ATOM 447 N LYS A 35 -10.713 -0.131 -3.548 1.00 0.00 N ATOM 448 CA LYS A 35 -10.131 -0.595 -4.828 1.00 0.00 C ATOM 449 C LYS A 35 -8.627 -0.477 -4.701 1.00 0.00 C ATOM 450 O LYS A 35 -7.910 -0.214 -5.645 1.00 0.00 O ATOM 451 CB LYS A 35 -10.681 0.336 -5.910 1.00 0.00 C ATOM 452 CG LYS A 35 -11.990 -0.235 -6.458 1.00 0.00 C ATOM 453 CD LYS A 35 -12.329 0.444 -7.787 1.00 0.00 C ATOM 454 CE LYS A 35 -12.889 -0.594 -8.764 1.00 0.00 C ATOM 455 NZ LYS A 35 -14.351 -0.667 -8.470 1.00 0.00 N ATOM 0 H LYS A 35 -10.995 0.849 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.379 -1.627 -5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.850 1.330 -5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.954 0.445 -6.715 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.897 -1.312 -6.601 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.796 -0.077 -5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -13.058 1.238 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.438 0.910 -8.207 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.710 -0.297 -9.798 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.411 -1.564 -8.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.798 -1.360 -9.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -14.492 -0.959 -7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -14.782 0.268 -8.619 1.00 0.00 H new ATOM 469 N CYS A 36 -8.168 -0.668 -3.505 1.00 0.00 N ATOM 470 CA CYS A 36 -6.706 -0.573 -3.218 1.00 0.00 C ATOM 471 C CYS A 36 -5.907 -1.397 -4.232 1.00 0.00 C ATOM 472 O CYS A 36 -5.836 -2.606 -4.137 1.00 0.00 O ATOM 473 CB CYS A 36 -6.558 -1.149 -1.802 1.00 0.00 C ATOM 474 SG CYS A 36 -4.852 -1.694 -1.514 1.00 0.00 S ATOM 0 H CYS A 36 -8.748 -0.890 -2.696 1.00 0.00 H new ATOM 0 HA CYS A 36 -6.329 0.447 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.834 -0.395 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -7.241 -1.988 -1.671 1.00 0.00 H new ATOM 0 HG CYS A 36 -4.121 -0.673 -1.179 1.00 0.00 H new ATOM 479 N PRO A 37 -5.323 -0.701 -5.170 1.00 0.00 N ATOM 480 CA PRO A 37 -4.509 -1.350 -6.213 1.00 0.00 C ATOM 481 C PRO A 37 -3.056 -1.461 -5.741 1.00 0.00 C ATOM 482 O PRO A 37 -2.146 -0.981 -6.385 1.00 0.00 O ATOM 483 CB PRO A 37 -4.622 -0.384 -7.387 1.00 0.00 C ATOM 484 CG PRO A 37 -4.923 0.960 -6.783 1.00 0.00 C ATOM 485 CD PRO A 37 -5.365 0.750 -5.351 1.00 0.00 C ATOM 0 HA PRO A 37 -4.834 -2.360 -6.461 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.696 -0.356 -7.961 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.413 -0.691 -8.072 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.040 1.598 -6.818 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.704 1.465 -7.351 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.701 1.258 -4.651 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.367 1.143 -5.182 1.00 0.00 H new ATOM 493 N CYS A 38 -2.836 -2.084 -4.616 1.00 0.00 N ATOM 494 CA CYS A 38 -1.450 -2.219 -4.095 1.00 0.00 C ATOM 495 C CYS A 38 -0.621 -3.115 -5.012 1.00 0.00 C ATOM 496 O CYS A 38 -0.986 -3.383 -6.139 1.00 0.00 O ATOM 497 CB CYS A 38 -1.626 -2.861 -2.722 1.00 0.00 C ATOM 498 SG CYS A 38 -0.289 -2.340 -1.616 1.00 0.00 S ATOM 0 H CYS A 38 -3.560 -2.506 -4.035 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.925 -1.265 -4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.590 -2.576 -2.300 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.628 -3.947 -2.817 1.00 0.00 H new ATOM 0 HG CYS A 38 -0.703 -2.382 -0.385 1.00 0.00 H new