USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=15 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 : no HD1:sc= -8.06! C(o=-43!,f=-36!) USER MOD Set 1.2: A 7 CYS SG : rot -35:sc= -8.32! USER MOD Set 1.3: A 8 GLN : amide:sc= -6.36! C(o=-43!,f=-36!) USER MOD Set 1.4: A 9 CYS SG : rot 106:sc= -0.0886 USER MOD Set 1.5: A 11 CYS SG : rot 180:sc= 0.134 USER MOD Set 1.6: A 14 CYS SG : rot 113:sc= -4.96! USER MOD Set 1.7: A 20 CYS SG : rot 10:sc= 1.18 USER MOD Set 1.8: A 21 GLN : amide:sc= -9! C(o=-43!,f=-36!) USER MOD Set 1.9: A 24 CYS SG : rot -171:sc= -4.86! USER MOD Set 1.10: A 26 CYS SG : rot 170:sc= 0.451 USER MOD Set 1.11: A 30 CYS SG : rot 153:sc= 0.484 USER MOD Set 1.12: A 36 CYS SG : rot 63:sc= -2.34! USER MOD Set 1.13: A 38 CYS SG : rot -107:sc= -1.36! USER MOD Set 2.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -3.02 K(o=-3,f=-9.5!) USER MOD Single : A 17 ASN : amide:sc= -0.279 K(o=-0.28,f=-2.9!) USER MOD Single : A 19 GLN : amide:sc= -0.38 K(o=-0.38,f=-2!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0817 USER MOD Single : A 28 THR OG1 : rot -53:sc= 0.0838 USER MOD Single : A 31 ASN : amide:sc= -0.0384 X(o=-0.038,f=0) USER MOD ----------------------------------------------------------------- ATOM 49 N GLY A 4 8.764 2.803 -3.763 1.00 0.00 N ATOM 50 CA GLY A 4 7.487 3.571 -3.767 1.00 0.00 C ATOM 51 C GLY A 4 7.570 4.708 -2.750 1.00 0.00 C ATOM 52 O GLY A 4 8.053 5.783 -3.046 1.00 0.00 O ATOM 0 HA2 GLY A 4 7.296 3.973 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.654 2.912 -3.524 1.00 0.00 H new ATOM 56 N HIS A 5 7.103 4.484 -1.552 1.00 0.00 N ATOM 57 CA HIS A 5 7.157 5.558 -0.515 1.00 0.00 C ATOM 58 C HIS A 5 7.054 4.933 0.872 1.00 0.00 C ATOM 59 O HIS A 5 8.041 4.613 1.503 1.00 0.00 O ATOM 60 CB HIS A 5 5.945 6.479 -0.772 1.00 0.00 C ATOM 61 CG HIS A 5 4.886 5.768 -1.581 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.754 5.200 -1.009 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.785 5.524 -2.924 1.00 0.00 C ATOM 64 CE1 HIS A 5 3.034 4.646 -2.003 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.619 4.819 -3.191 1.00 0.00 N ATOM 0 H HIS A 5 6.686 3.605 -1.245 1.00 0.00 H new ATOM 0 HA HIS A 5 8.091 6.117 -0.567 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.523 6.805 0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.270 7.375 -1.300 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.506 5.834 -3.666 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.099 4.126 -1.857 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.282 4.501 -4.100 1.00 0.00 H new ATOM 73 N GLU A 6 5.857 4.755 1.342 1.00 0.00 N ATOM 74 CA GLU A 6 5.656 4.145 2.683 1.00 0.00 C ATOM 75 C GLU A 6 4.228 3.612 2.788 1.00 0.00 C ATOM 76 O GLU A 6 3.304 4.347 3.071 1.00 0.00 O ATOM 77 CB GLU A 6 5.878 5.285 3.678 1.00 0.00 C ATOM 78 CG GLU A 6 4.994 6.476 3.297 1.00 0.00 C ATOM 79 CD GLU A 6 4.072 6.822 4.467 1.00 0.00 C ATOM 80 OE1 GLU A 6 3.525 5.903 5.055 1.00 0.00 O ATOM 81 OE2 GLU A 6 3.929 7.998 4.756 1.00 0.00 O ATOM 0 H GLU A 6 4.999 5.008 0.851 1.00 0.00 H new ATOM 0 HA GLU A 6 6.332 3.311 2.872 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.641 4.951 4.688 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.927 5.582 3.678 1.00 0.00 H new ATOM 0 HG2 GLU A 6 5.614 7.336 3.042 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.403 6.236 2.413 1.00 0.00 H new ATOM 88 N CYS A 7 4.033 2.343 2.564 1.00 0.00 N ATOM 89 CA CYS A 7 2.685 1.790 2.654 1.00 0.00 C ATOM 90 C CYS A 7 2.309 1.616 4.110 1.00 0.00 C ATOM 91 O CYS A 7 2.433 0.556 4.694 1.00 0.00 O ATOM 92 CB CYS A 7 2.735 0.463 1.885 1.00 0.00 C ATOM 93 SG CYS A 7 1.582 -0.756 2.547 1.00 0.00 S ATOM 0 H CYS A 7 4.764 1.674 2.322 1.00 0.00 H new ATOM 0 HA CYS A 7 1.922 2.438 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.505 0.645 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.747 0.061 1.924 1.00 0.00 H new ATOM 0 HG CYS A 7 1.498 -0.618 3.837 1.00 0.00 H new ATOM 98 N GLN A 8 1.780 2.642 4.688 1.00 0.00 N ATOM 99 CA GLN A 8 1.304 2.516 6.074 1.00 0.00 C ATOM 100 C GLN A 8 -0.065 1.844 5.980 1.00 0.00 C ATOM 101 O GLN A 8 -0.859 1.882 6.899 1.00 0.00 O ATOM 102 CB GLN A 8 1.202 3.951 6.617 1.00 0.00 C ATOM 103 CG GLN A 8 -0.145 4.582 6.229 1.00 0.00 C ATOM 104 CD GLN A 8 -0.271 4.628 4.705 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.320 5.472 4.061 1.00 0.00 O ATOM 106 NE2 GLN A 8 -1.023 3.750 4.096 1.00 0.00 N ATOM 0 H GLN A 8 1.657 3.560 4.261 1.00 0.00 H new ATOM 0 HA GLN A 8 1.949 1.932 6.731 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.307 3.943 7.702 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.019 4.554 6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.965 4.003 6.654 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.218 5.589 6.640 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.519 3.041 4.636 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.114 3.773 3.080 1.00 0.00 H new ATOM 115 N CYS A 9 -0.353 1.251 4.835 1.00 0.00 N ATOM 116 CA CYS A 9 -1.657 0.609 4.632 1.00 0.00 C ATOM 117 C CYS A 9 -1.981 -0.388 5.725 1.00 0.00 C ATOM 118 O CYS A 9 -1.220 -1.278 6.046 1.00 0.00 O ATOM 119 CB CYS A 9 -1.523 -0.077 3.289 1.00 0.00 C ATOM 120 SG CYS A 9 -1.170 1.164 2.002 1.00 0.00 S ATOM 0 H CYS A 9 0.281 1.196 4.038 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.474 1.330 4.661 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.723 -0.816 3.325 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.441 -0.613 3.050 1.00 0.00 H new ATOM 0 HG CYS A 9 0.079 1.083 1.652 1.00 0.00 H new ATOM 125 N GLN A 10 -3.149 -0.246 6.254 1.00 0.00 N ATOM 126 CA GLN A 10 -3.638 -1.170 7.298 1.00 0.00 C ATOM 127 C GLN A 10 -4.867 -1.864 6.730 1.00 0.00 C ATOM 128 O GLN A 10 -5.706 -2.371 7.448 1.00 0.00 O ATOM 129 CB GLN A 10 -4.010 -0.284 8.488 1.00 0.00 C ATOM 130 CG GLN A 10 -2.815 -0.169 9.437 1.00 0.00 C ATOM 131 CD GLN A 10 -3.187 0.733 10.615 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.053 1.576 10.499 1.00 0.00 O ATOM 133 NE2 GLN A 10 -2.561 0.593 11.753 1.00 0.00 N ATOM 0 H GLN A 10 -3.805 0.492 6.001 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.912 -1.924 7.602 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.306 0.705 8.139 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.866 -0.706 9.015 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.527 -1.156 9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.955 0.241 8.908 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.833 -0.115 11.851 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.800 1.192 12.543 1.00 0.00 H new ATOM 142 N CYS A 11 -4.973 -1.859 5.423 1.00 0.00 N ATOM 143 CA CYS A 11 -6.123 -2.485 4.746 1.00 0.00 C ATOM 144 C CYS A 11 -6.286 -3.945 5.176 1.00 0.00 C ATOM 145 O CYS A 11 -6.010 -4.317 6.298 1.00 0.00 O ATOM 146 CB CYS A 11 -5.746 -2.402 3.268 1.00 0.00 C ATOM 147 SG CYS A 11 -5.368 -0.691 2.802 1.00 0.00 S ATOM 0 H CYS A 11 -4.290 -1.435 4.795 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.069 -1.997 4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.883 -3.038 3.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.566 -2.779 2.656 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.048 -0.645 1.543 1.00 0.00 H new ATOM 152 N GLY A 12 -6.721 -4.778 4.280 1.00 0.00 N ATOM 153 CA GLY A 12 -6.896 -6.215 4.616 1.00 0.00 C ATOM 154 C GLY A 12 -5.793 -7.009 3.926 1.00 0.00 C ATOM 155 O GLY A 12 -5.496 -8.131 4.286 1.00 0.00 O ATOM 0 H GLY A 12 -6.965 -4.525 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.849 -6.360 5.695 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.876 -6.564 4.289 1.00 0.00 H new ATOM 159 N SER A 13 -5.176 -6.423 2.939 1.00 0.00 N ATOM 160 CA SER A 13 -4.080 -7.125 2.220 1.00 0.00 C ATOM 161 C SER A 13 -2.765 -6.376 2.428 1.00 0.00 C ATOM 162 O SER A 13 -1.746 -6.714 1.862 1.00 0.00 O ATOM 163 CB SER A 13 -4.489 -7.111 0.749 1.00 0.00 C ATOM 164 OG SER A 13 -4.870 -8.423 0.354 1.00 0.00 O ATOM 0 H SER A 13 -5.385 -5.484 2.599 1.00 0.00 H new ATOM 0 HA SER A 13 -3.929 -8.143 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.317 -6.418 0.596 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.661 -6.759 0.133 1.00 0.00 H new ATOM 0 HG SER A 13 -5.135 -8.417 -0.590 1.00 0.00 H new ATOM 170 N CYS A 14 -2.785 -5.359 3.241 1.00 0.00 N ATOM 171 CA CYS A 14 -1.560 -4.583 3.506 1.00 0.00 C ATOM 172 C CYS A 14 -1.064 -4.886 4.903 1.00 0.00 C ATOM 173 O CYS A 14 0.118 -4.916 5.185 1.00 0.00 O ATOM 174 CB CYS A 14 -2.020 -3.145 3.411 1.00 0.00 C ATOM 175 SG CYS A 14 -1.840 -2.560 1.714 1.00 0.00 S ATOM 0 H CYS A 14 -3.615 -5.033 3.737 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.745 -4.809 2.819 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.061 -3.064 3.725 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.434 -2.520 4.085 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.016 -2.349 1.201 1.00 0.00 H new ATOM 180 N LYS A 15 -1.986 -5.107 5.767 1.00 0.00 N ATOM 181 CA LYS A 15 -1.645 -5.418 7.186 1.00 0.00 C ATOM 182 C LYS A 15 -0.942 -6.775 7.275 1.00 0.00 C ATOM 183 O LYS A 15 -0.211 -7.045 8.207 1.00 0.00 O ATOM 184 CB LYS A 15 -2.986 -5.457 7.919 1.00 0.00 C ATOM 185 CG LYS A 15 -3.077 -4.271 8.882 1.00 0.00 C ATOM 186 CD LYS A 15 -3.218 -4.784 10.317 1.00 0.00 C ATOM 187 CE LYS A 15 -4.636 -4.510 10.822 1.00 0.00 C ATOM 188 NZ LYS A 15 -4.811 -5.418 11.988 1.00 0.00 N ATOM 0 H LYS A 15 -2.985 -5.088 5.561 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.968 -4.681 7.619 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.806 -5.420 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.085 -6.393 8.468 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.187 -3.649 8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.931 -3.644 8.624 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.008 -5.853 10.354 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.490 -4.293 10.963 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.757 -3.466 11.113 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.377 -4.713 10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.762 -5.288 12.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.697 -6.405 11.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.097 -5.197 12.711 1.00 0.00 H new ATOM 202 N ASN A 16 -1.153 -7.632 6.312 1.00 0.00 N ATOM 203 CA ASN A 16 -0.491 -8.968 6.348 1.00 0.00 C ATOM 204 C ASN A 16 0.622 -9.034 5.298 1.00 0.00 C ATOM 205 O ASN A 16 1.711 -9.504 5.565 1.00 0.00 O ATOM 206 CB ASN A 16 -1.598 -9.975 6.029 1.00 0.00 C ATOM 207 CG ASN A 16 -2.111 -9.743 4.606 1.00 0.00 C ATOM 208 OD1 ASN A 16 -2.920 -8.865 4.375 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.674 -10.498 3.636 1.00 0.00 N ATOM 0 H ASN A 16 -1.753 -7.465 5.504 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.028 -9.173 7.313 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.218 -10.992 6.128 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.415 -9.870 6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.011 -10.352 2.684 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.995 -11.235 3.829 1.00 0.00 H new ATOM 216 N ASN A 17 0.363 -8.561 4.110 1.00 0.00 N ATOM 217 CA ASN A 17 1.414 -8.595 3.053 1.00 0.00 C ATOM 218 C ASN A 17 2.366 -7.410 3.233 1.00 0.00 C ATOM 219 O ASN A 17 2.103 -6.314 2.778 1.00 0.00 O ATOM 220 CB ASN A 17 0.654 -8.487 1.731 1.00 0.00 C ATOM 221 CG ASN A 17 0.791 -9.800 0.957 1.00 0.00 C ATOM 222 OD1 ASN A 17 1.250 -10.789 1.492 1.00 0.00 O ATOM 223 ND2 ASN A 17 0.410 -9.849 -0.291 1.00 0.00 N ATOM 0 H ASN A 17 -0.528 -8.154 3.826 1.00 0.00 H new ATOM 0 HA ASN A 17 2.019 -9.501 3.093 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.398 -8.272 1.920 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.047 -7.660 1.139 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.498 -10.718 -0.817 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.025 -9.018 -0.740 1.00 0.00 H new ATOM 230 N GLU A 18 3.468 -7.623 3.897 1.00 0.00 N ATOM 231 CA GLU A 18 4.437 -6.515 4.116 1.00 0.00 C ATOM 232 C GLU A 18 5.439 -6.458 2.965 1.00 0.00 C ATOM 233 O GLU A 18 6.418 -5.742 3.015 1.00 0.00 O ATOM 234 CB GLU A 18 5.143 -6.858 5.427 1.00 0.00 C ATOM 235 CG GLU A 18 5.267 -5.599 6.286 1.00 0.00 C ATOM 236 CD GLU A 18 4.742 -5.886 7.694 1.00 0.00 C ATOM 237 OE1 GLU A 18 3.851 -6.711 7.814 1.00 0.00 O ATOM 238 OE2 GLU A 18 5.238 -5.276 8.626 1.00 0.00 O ATOM 0 H GLU A 18 3.739 -8.521 4.299 1.00 0.00 H new ATOM 0 HA GLU A 18 3.949 -5.541 4.161 1.00 0.00 H new ATOM 0 HB2 GLU A 18 4.583 -7.623 5.964 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.131 -7.270 5.223 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.308 -5.279 6.333 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.703 -4.782 5.836 1.00 0.00 H new ATOM 245 N GLN A 19 5.198 -7.204 1.925 1.00 0.00 N ATOM 246 CA GLN A 19 6.138 -7.185 0.771 1.00 0.00 C ATOM 247 C GLN A 19 6.005 -5.868 0.015 1.00 0.00 C ATOM 248 O GLN A 19 6.737 -5.590 -0.914 1.00 0.00 O ATOM 249 CB GLN A 19 5.723 -8.365 -0.109 1.00 0.00 C ATOM 250 CG GLN A 19 6.972 -9.044 -0.675 1.00 0.00 C ATOM 251 CD GLN A 19 7.103 -10.450 -0.084 1.00 0.00 C ATOM 252 OE1 GLN A 19 6.553 -10.734 0.962 1.00 0.00 O ATOM 253 NE2 GLN A 19 7.812 -11.346 -0.713 1.00 0.00 N ATOM 0 H GLN A 19 4.394 -7.824 1.824 1.00 0.00 H new ATOM 0 HA GLN A 19 7.179 -7.269 1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.140 -9.079 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.084 -8.019 -0.922 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.907 -9.100 -1.762 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.858 -8.455 -0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.273 -11.107 -1.591 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.905 -12.286 -0.327 1.00 0.00 H new ATOM 262 N CYS A 20 5.073 -5.058 0.411 1.00 0.00 N ATOM 263 CA CYS A 20 4.874 -3.758 -0.266 1.00 0.00 C ATOM 264 C CYS A 20 4.667 -2.653 0.772 1.00 0.00 C ATOM 265 O CYS A 20 4.064 -1.637 0.496 1.00 0.00 O ATOM 266 CB CYS A 20 3.610 -3.956 -1.089 1.00 0.00 C ATOM 267 SG CYS A 20 2.237 -4.404 0.001 1.00 0.00 S ATOM 0 H CYS A 20 4.434 -5.244 1.184 1.00 0.00 H new ATOM 0 HA CYS A 20 5.727 -3.464 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.372 -3.042 -1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.767 -4.738 -1.832 1.00 0.00 H new ATOM 0 HG CYS A 20 2.598 -4.249 1.240 1.00 0.00 H new ATOM 272 N GLN A 21 5.149 -2.848 1.967 1.00 0.00 N ATOM 273 CA GLN A 21 4.965 -1.812 3.019 1.00 0.00 C ATOM 274 C GLN A 21 6.061 -0.747 2.925 1.00 0.00 C ATOM 275 O GLN A 21 6.178 0.115 3.773 1.00 0.00 O ATOM 276 CB GLN A 21 5.069 -2.576 4.340 1.00 0.00 C ATOM 277 CG GLN A 21 3.730 -2.514 5.073 1.00 0.00 C ATOM 278 CD GLN A 21 2.640 -3.160 4.213 1.00 0.00 C ATOM 279 OE1 GLN A 21 2.928 -3.963 3.348 1.00 0.00 O ATOM 280 NE2 GLN A 21 1.391 -2.839 4.413 1.00 0.00 N ATOM 0 H GLN A 21 5.662 -3.679 2.260 1.00 0.00 H new ATOM 0 HA GLN A 21 4.014 -1.288 2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 21 5.344 -3.614 4.151 1.00 0.00 H new ATOM 0 HB3 GLN A 21 5.855 -2.145 4.960 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.804 -3.030 6.030 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.470 -1.478 5.288 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.148 -2.165 5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.658 -3.262 3.843 1.00 0.00 H new ATOM 289 N LYS A 22 6.866 -0.799 1.901 1.00 0.00 N ATOM 290 CA LYS A 22 7.955 0.216 1.758 1.00 0.00 C ATOM 291 C LYS A 22 8.090 0.669 0.302 1.00 0.00 C ATOM 292 O LYS A 22 8.952 1.455 -0.039 1.00 0.00 O ATOM 293 CB LYS A 22 9.226 -0.497 2.220 1.00 0.00 C ATOM 294 CG LYS A 22 9.668 0.068 3.571 1.00 0.00 C ATOM 295 CD LYS A 22 10.996 0.809 3.405 1.00 0.00 C ATOM 296 CE LYS A 22 11.501 1.268 4.775 1.00 0.00 C ATOM 297 NZ LYS A 22 11.981 2.662 4.562 1.00 0.00 N ATOM 0 H LYS A 22 6.820 -1.496 1.158 1.00 0.00 H new ATOM 0 HA LYS A 22 7.753 1.113 2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.044 -1.568 2.304 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.018 -0.365 1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.908 0.745 3.960 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.778 -0.738 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.732 0.157 2.934 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.865 1.668 2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.706 1.234 5.520 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.304 0.625 5.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.343 3.045 5.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.742 2.663 3.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.194 3.253 4.226 1.00 0.00 H new ATOM 311 N SER A 23 7.243 0.183 -0.553 1.00 0.00 N ATOM 312 CA SER A 23 7.307 0.582 -1.988 1.00 0.00 C ATOM 313 C SER A 23 5.971 0.276 -2.663 1.00 0.00 C ATOM 314 O SER A 23 5.919 -0.234 -3.764 1.00 0.00 O ATOM 315 CB SER A 23 8.425 -0.269 -2.591 1.00 0.00 C ATOM 316 OG SER A 23 8.245 -1.623 -2.198 1.00 0.00 O ATOM 0 H SER A 23 6.502 -0.479 -0.322 1.00 0.00 H new ATOM 0 HA SER A 23 7.500 1.647 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.414 -0.189 -3.678 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.396 0.094 -2.255 1.00 0.00 H new ATOM 0 HG SER A 23 8.958 -2.173 -2.584 1.00 0.00 H new ATOM 322 N CYS A 24 4.891 0.559 -1.993 1.00 0.00 N ATOM 323 CA CYS A 24 3.556 0.265 -2.554 1.00 0.00 C ATOM 324 C CYS A 24 3.173 1.353 -3.562 1.00 0.00 C ATOM 325 O CYS A 24 3.661 2.459 -3.498 1.00 0.00 O ATOM 326 CB CYS A 24 2.684 0.264 -1.296 1.00 0.00 C ATOM 327 SG CYS A 24 1.863 1.849 -0.996 1.00 0.00 S ATOM 0 H CYS A 24 4.882 0.988 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 24 3.470 -0.668 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.929 -0.517 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.302 0.013 -0.434 1.00 0.00 H new ATOM 0 HG CYS A 24 1.300 1.831 0.176 1.00 0.00 H new ATOM 332 N SER A 25 2.326 1.046 -4.505 1.00 0.00 N ATOM 333 CA SER A 25 1.947 2.075 -5.518 1.00 0.00 C ATOM 334 C SER A 25 0.578 2.676 -5.191 1.00 0.00 C ATOM 335 O SER A 25 -0.306 2.713 -6.024 1.00 0.00 O ATOM 336 CB SER A 25 1.895 1.324 -6.848 1.00 0.00 C ATOM 337 OG SER A 25 1.597 -0.046 -6.607 1.00 0.00 O ATOM 0 H SER A 25 1.882 0.135 -4.619 1.00 0.00 H new ATOM 0 HA SER A 25 2.656 2.903 -5.541 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.137 1.763 -7.497 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.850 1.414 -7.366 1.00 0.00 H new ATOM 0 HG SER A 25 1.562 -0.528 -7.460 1.00 0.00 H new ATOM 343 N CYS A 26 0.393 3.142 -3.988 1.00 0.00 N ATOM 344 CA CYS A 26 -0.923 3.731 -3.617 1.00 0.00 C ATOM 345 C CYS A 26 -0.795 5.237 -3.370 1.00 0.00 C ATOM 346 O CYS A 26 0.134 5.687 -2.728 1.00 0.00 O ATOM 347 CB CYS A 26 -1.313 3.011 -2.333 1.00 0.00 C ATOM 348 SG CYS A 26 -1.445 1.240 -2.667 1.00 0.00 S ATOM 0 H CYS A 26 1.094 3.141 -3.247 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.666 3.611 -4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.568 3.193 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.262 3.395 -1.959 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.565 0.595 -1.545 1.00 0.00 H new ATOM 353 N PRO A 27 -1.746 5.966 -3.892 1.00 0.00 N ATOM 354 CA PRO A 27 -1.761 7.438 -3.730 1.00 0.00 C ATOM 355 C PRO A 27 -2.329 7.803 -2.360 1.00 0.00 C ATOM 356 O PRO A 27 -2.471 6.963 -1.495 1.00 0.00 O ATOM 357 CB PRO A 27 -2.694 7.907 -4.841 1.00 0.00 C ATOM 358 CG PRO A 27 -3.596 6.744 -5.123 1.00 0.00 C ATOM 359 CD PRO A 27 -2.890 5.487 -4.673 1.00 0.00 C ATOM 0 HA PRO A 27 -0.772 7.892 -3.790 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.266 8.781 -4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.133 8.193 -5.730 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.543 6.859 -4.595 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.828 6.691 -6.187 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.546 4.858 -4.071 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.566 4.888 -5.524 1.00 0.00 H new ATOM 367 N THR A 28 -2.664 9.044 -2.158 1.00 0.00 N ATOM 368 CA THR A 28 -3.236 9.446 -0.840 1.00 0.00 C ATOM 369 C THR A 28 -4.749 9.276 -0.859 1.00 0.00 C ATOM 370 O THR A 28 -5.499 10.112 -0.395 1.00 0.00 O ATOM 371 CB THR A 28 -2.844 10.912 -0.645 1.00 0.00 C ATOM 372 OG1 THR A 28 -3.067 11.283 0.709 1.00 0.00 O ATOM 373 CG2 THR A 28 -3.688 11.799 -1.565 1.00 0.00 C ATOM 0 H THR A 28 -2.569 9.795 -2.841 1.00 0.00 H new ATOM 0 HA THR A 28 -2.859 8.832 -0.022 1.00 0.00 H new ATOM 0 HB THR A 28 -1.790 11.041 -0.890 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.988 11.062 0.961 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.406 12.842 -1.423 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.516 11.514 -2.603 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.744 11.673 -1.324 1.00 0.00 H new ATOM 381 N GLY A 29 -5.185 8.171 -1.374 1.00 0.00 N ATOM 382 CA GLY A 29 -6.634 7.869 -1.422 1.00 0.00 C ATOM 383 C GLY A 29 -6.802 6.393 -1.079 1.00 0.00 C ATOM 384 O GLY A 29 -7.821 5.788 -1.344 1.00 0.00 O ATOM 0 H GLY A 29 -4.586 7.448 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.180 8.492 -0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.038 8.082 -2.412 1.00 0.00 H new ATOM 388 N CYS A 30 -5.786 5.806 -0.495 1.00 0.00 N ATOM 389 CA CYS A 30 -5.862 4.360 -0.137 1.00 0.00 C ATOM 390 C CYS A 30 -6.333 4.197 1.306 1.00 0.00 C ATOM 391 O CYS A 30 -5.715 3.523 2.105 1.00 0.00 O ATOM 392 CB CYS A 30 -4.438 3.845 -0.307 1.00 0.00 C ATOM 393 SG CYS A 30 -4.470 2.066 -0.639 1.00 0.00 S ATOM 0 H CYS A 30 -4.909 6.267 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.570 3.811 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.947 4.369 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.858 4.047 0.594 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.419 1.734 -1.329 1.00 0.00 H new ATOM 398 N ASN A 31 -7.429 4.812 1.635 1.00 0.00 N ATOM 399 CA ASN A 31 -7.966 4.704 3.023 1.00 0.00 C ATOM 400 C ASN A 31 -9.150 3.733 3.054 1.00 0.00 C ATOM 401 O ASN A 31 -9.993 3.791 3.927 1.00 0.00 O ATOM 402 CB ASN A 31 -8.428 6.118 3.378 1.00 0.00 C ATOM 403 CG ASN A 31 -7.217 6.982 3.731 1.00 0.00 C ATOM 404 OD1 ASN A 31 -6.999 8.018 3.133 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.411 6.599 4.683 1.00 0.00 N ATOM 0 H ASN A 31 -7.982 5.389 1.002 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.224 4.327 3.727 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.967 6.556 2.538 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.121 6.084 4.219 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.600 7.168 4.924 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.592 5.730 5.186 1.00 0.00 H new ATOM 412 N SER A 32 -9.220 2.840 2.104 1.00 0.00 N ATOM 413 CA SER A 32 -10.350 1.867 2.075 1.00 0.00 C ATOM 414 C SER A 32 -9.820 0.453 1.819 1.00 0.00 C ATOM 415 O SER A 32 -8.671 0.266 1.469 1.00 0.00 O ATOM 416 CB SER A 32 -11.234 2.325 0.916 1.00 0.00 C ATOM 417 OG SER A 32 -12.375 2.998 1.430 1.00 0.00 O ATOM 0 H SER A 32 -8.544 2.742 1.347 1.00 0.00 H new ATOM 0 HA SER A 32 -10.896 1.837 3.018 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.674 2.988 0.257 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.543 1.467 0.318 1.00 0.00 H new ATOM 0 HG SER A 32 -12.942 3.294 0.688 1.00 0.00 H new ATOM 423 N ASP A 33 -10.646 -0.543 1.986 1.00 0.00 N ATOM 424 CA ASP A 33 -10.182 -1.941 1.747 1.00 0.00 C ATOM 425 C ASP A 33 -10.626 -2.415 0.362 1.00 0.00 C ATOM 426 O ASP A 33 -10.405 -3.548 -0.021 1.00 0.00 O ATOM 427 CB ASP A 33 -10.844 -2.776 2.845 1.00 0.00 C ATOM 428 CG ASP A 33 -10.094 -2.574 4.164 1.00 0.00 C ATOM 429 OD1 ASP A 33 -9.120 -1.840 4.164 1.00 0.00 O ATOM 430 OD2 ASP A 33 -10.507 -3.159 5.152 1.00 0.00 O ATOM 0 H ASP A 33 -11.619 -0.451 2.277 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.096 -2.026 1.776 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.888 -2.483 2.960 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.837 -3.830 2.569 1.00 0.00 H new ATOM 435 N ASP A 34 -11.236 -1.550 -0.394 1.00 0.00 N ATOM 436 CA ASP A 34 -11.682 -1.936 -1.765 1.00 0.00 C ATOM 437 C ASP A 34 -11.256 -0.868 -2.761 1.00 0.00 C ATOM 438 O ASP A 34 -11.966 -0.522 -3.683 1.00 0.00 O ATOM 439 CB ASP A 34 -13.206 -2.047 -1.693 1.00 0.00 C ATOM 440 CG ASP A 34 -13.597 -3.227 -0.802 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.311 -4.350 -1.181 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.177 -2.987 0.244 1.00 0.00 O ATOM 0 H ASP A 34 -11.447 -0.589 -0.124 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.240 -2.876 -2.094 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.629 -1.124 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.618 -2.182 -2.693 1.00 0.00 H new ATOM 447 N LYS A 35 -10.078 -0.374 -2.573 1.00 0.00 N ATOM 448 CA LYS A 35 -9.516 0.658 -3.481 1.00 0.00 C ATOM 449 C LYS A 35 -8.015 0.659 -3.291 1.00 0.00 C ATOM 450 O LYS A 35 -7.353 1.676 -3.326 1.00 0.00 O ATOM 451 CB LYS A 35 -10.135 1.986 -3.044 1.00 0.00 C ATOM 452 CG LYS A 35 -11.181 2.427 -4.068 1.00 0.00 C ATOM 453 CD LYS A 35 -11.630 3.855 -3.756 1.00 0.00 C ATOM 454 CE LYS A 35 -13.066 3.834 -3.226 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.027 4.654 -1.983 1.00 0.00 N ATOM 0 H LYS A 35 -9.460 -0.646 -1.809 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.731 0.478 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.596 1.878 -2.062 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.360 2.747 -2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.764 2.377 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.036 1.752 -4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.965 4.304 -3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.571 4.470 -4.654 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.762 4.252 -3.953 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.396 2.816 -3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.976 4.688 -1.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.361 4.228 -1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.716 5.619 -2.214 1.00 0.00 H new ATOM 469 N CYS A 36 -7.495 -0.501 -3.055 1.00 0.00 N ATOM 470 CA CYS A 36 -6.036 -0.644 -2.814 1.00 0.00 C ATOM 471 C CYS A 36 -5.348 -1.369 -3.973 1.00 0.00 C ATOM 472 O CYS A 36 -5.351 -2.583 -4.038 1.00 0.00 O ATOM 473 CB CYS A 36 -5.960 -1.481 -1.541 1.00 0.00 C ATOM 474 SG CYS A 36 -4.238 -1.639 -1.016 1.00 0.00 S ATOM 0 H CYS A 36 -8.023 -1.373 -3.017 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.534 0.319 -2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.549 -1.014 -0.752 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.388 -2.468 -1.717 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.763 -0.464 -0.725 1.00 0.00 H new ATOM 479 N PRO A 37 -4.760 -0.591 -4.842 1.00 0.00 N ATOM 480 CA PRO A 37 -4.033 -1.152 -6.000 1.00 0.00 C ATOM 481 C PRO A 37 -2.605 -1.514 -5.574 1.00 0.00 C ATOM 482 O PRO A 37 -1.638 -1.100 -6.184 1.00 0.00 O ATOM 483 CB PRO A 37 -4.028 -0.003 -7.002 1.00 0.00 C ATOM 484 CG PRO A 37 -4.164 1.249 -6.183 1.00 0.00 C ATOM 485 CD PRO A 37 -4.728 0.872 -4.831 1.00 0.00 C ATOM 0 HA PRO A 37 -4.480 -2.058 -6.408 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.105 0.007 -7.582 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.850 -0.098 -7.712 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.195 1.735 -6.068 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.820 1.961 -6.683 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.103 1.249 -4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.724 1.290 -4.686 1.00 0.00 H new ATOM 493 N CYS A 38 -2.472 -2.267 -4.516 1.00 0.00 N ATOM 494 CA CYS A 38 -1.118 -2.646 -4.016 1.00 0.00 C ATOM 495 C CYS A 38 -0.726 -4.000 -4.551 1.00 0.00 C ATOM 496 O CYS A 38 0.199 -4.648 -4.106 1.00 0.00 O ATOM 497 CB CYS A 38 -1.336 -2.710 -2.532 1.00 0.00 C ATOM 498 SG CYS A 38 0.130 -2.148 -1.635 1.00 0.00 S ATOM 0 H CYS A 38 -3.250 -2.639 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.326 -1.960 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.192 -2.092 -2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.575 -3.733 -2.240 1.00 0.00 H new ATOM 0 HG CYS A 38 0.729 -3.170 -1.099 1.00 0.00 H new