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= -8.63! C(o=-41!,f=-32!) USER MOD Set 1.2: A 7 CYS SG : rot 73:sc= -7.35! USER MOD Set 1.3: A 8 GLN : amide:sc= -8.55! C(o=-41!,f=-32!) USER MOD Set 1.4: A 9 CYS SG : rot 171:sc= 0.828 USER MOD Set 1.5: A 11 CYS SG : rot 180:sc= 0.0708 USER MOD Set 1.6: A 14 CYS SG : rot 107:sc= -4.78! USER MOD Set 1.7: A 20 CYS SG : rot -6:sc= 0.824 USER MOD Set 1.8: A 21 GLN : amide:sc= -3.74! C(o=-41!,f=-34!) USER MOD Set 1.9: A 24 CYS SG : rot 76:sc= -5.57! USER MOD Set 1.10: A 26 CYS SG : rot 180:sc= 0.0514 USER MOD Set 1.11: A 30 CYS SG : rot 157:sc= 0.0321 USER MOD Set 1.12: A 36 CYS SG : rot 61:sc= -2.01! USER MOD Set 1.13: A 38 CYS SG : rot -140:sc= -2.54! USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.3!) 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= -0.959! C(o=-0.96!,f=-3.1!) 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=-0.36) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 43:sc= 0.397 USER MOD Single : A 25 SER OG : rot 77:sc= 0.711 USER MOD Single : A 28 THR OG1 : rot -56:sc= 1.19 USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) 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 8.908 3.563 -4.118 1.00 0.00 N ATOM 50 CA GLY A 4 7.787 3.431 -3.145 1.00 0.00 C ATOM 51 C GLY A 4 7.634 4.739 -2.369 1.00 0.00 C ATOM 52 O GLY A 4 8.292 5.720 -2.655 1.00 0.00 O ATOM 0 HA2 GLY A 4 6.861 3.196 -3.670 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.982 2.608 -2.458 1.00 0.00 H new ATOM 56 N HIS A 5 6.781 4.761 -1.382 1.00 0.00 N ATOM 57 CA HIS A 5 6.602 6.008 -0.585 1.00 0.00 C ATOM 58 C HIS A 5 6.390 5.648 0.883 1.00 0.00 C ATOM 59 O HIS A 5 7.310 5.655 1.677 1.00 0.00 O ATOM 60 CB HIS A 5 5.358 6.725 -1.147 1.00 0.00 C ATOM 61 CG HIS A 5 4.462 5.767 -1.897 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.287 5.266 -1.354 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.548 5.228 -3.157 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.723 4.467 -2.281 1.00 0.00 C ATOM 65 NE2 HIS A 5 3.450 4.413 -3.397 1.00 0.00 N ATOM 0 H HIS A 5 6.202 3.972 -1.093 1.00 0.00 H new ATOM 0 HA HIS A 5 7.478 6.653 -0.652 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.800 7.184 -0.330 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.670 7.530 -1.812 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.350 5.411 -3.857 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.794 3.935 -2.137 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.244 3.886 -4.246 1.00 0.00 H new ATOM 73 N GLU A 6 5.183 5.328 1.245 1.00 0.00 N ATOM 74 CA GLU A 6 4.901 4.958 2.658 1.00 0.00 C ATOM 75 C GLU A 6 3.592 4.175 2.736 1.00 0.00 C ATOM 76 O GLU A 6 2.521 4.748 2.768 1.00 0.00 O ATOM 77 CB GLU A 6 4.776 6.288 3.402 1.00 0.00 C ATOM 78 CG GLU A 6 6.091 6.598 4.120 1.00 0.00 C ATOM 79 CD GLU A 6 5.826 7.558 5.282 1.00 0.00 C ATOM 80 OE1 GLU A 6 5.026 8.464 5.106 1.00 0.00 O ATOM 81 OE2 GLU A 6 6.429 7.373 6.326 1.00 0.00 O ATOM 0 H GLU A 6 4.376 5.306 0.622 1.00 0.00 H new ATOM 0 HA GLU A 6 5.680 4.328 3.087 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.535 7.087 2.701 1.00 0.00 H new ATOM 0 HB3 GLU A 6 3.959 6.238 4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.541 5.677 4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.802 7.042 3.423 1.00 0.00 H new ATOM 88 N CYS A 7 3.659 2.872 2.769 1.00 0.00 N ATOM 89 CA CYS A 7 2.425 2.090 2.848 1.00 0.00 C ATOM 90 C CYS A 7 2.085 1.820 4.298 1.00 0.00 C ATOM 91 O CYS A 7 2.211 0.721 4.802 1.00 0.00 O ATOM 92 CB CYS A 7 2.677 0.800 2.061 1.00 0.00 C ATOM 93 SG CYS A 7 1.511 -0.495 2.544 1.00 0.00 S ATOM 0 H CYS A 7 4.522 2.328 2.744 1.00 0.00 H new ATOM 0 HA CYS A 7 1.572 2.619 2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.584 0.998 0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.697 0.458 2.234 1.00 0.00 H new ATOM 0 HG CYS A 7 0.333 -0.216 2.071 1.00 0.00 H new ATOM 98 N GLN A 8 1.570 2.806 4.959 1.00 0.00 N ATOM 99 CA GLN A 8 1.117 2.576 6.340 1.00 0.00 C ATOM 100 C GLN A 8 -0.252 1.906 6.209 1.00 0.00 C ATOM 101 O GLN A 8 -1.007 1.793 7.153 1.00 0.00 O ATOM 102 CB GLN A 8 1.024 3.970 6.986 1.00 0.00 C ATOM 103 CG GLN A 8 -0.336 4.616 6.687 1.00 0.00 C ATOM 104 CD GLN A 8 -0.584 4.621 5.178 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.022 5.383 4.452 1.00 0.00 O ATOM 106 NE2 GLN A 8 -1.458 3.795 4.670 1.00 0.00 N ATOM 0 H GLN A 8 1.445 3.754 4.604 1.00 0.00 H new ATOM 0 HA GLN A 8 1.768 1.948 6.948 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.164 3.887 8.064 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.825 4.606 6.609 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -1.130 4.067 7.194 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.358 5.635 7.072 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.968 3.154 5.278 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.631 3.790 3.665 1.00 0.00 H new ATOM 115 N CYS A 9 -0.572 1.473 4.999 1.00 0.00 N ATOM 116 CA CYS A 9 -1.861 0.831 4.731 1.00 0.00 C ATOM 117 C CYS A 9 -2.251 -0.142 5.825 1.00 0.00 C ATOM 118 O CYS A 9 -1.501 -1.008 6.227 1.00 0.00 O ATOM 119 CB CYS A 9 -1.625 0.110 3.417 1.00 0.00 C ATOM 120 SG CYS A 9 -1.324 1.324 2.092 1.00 0.00 S ATOM 0 H CYS A 9 0.038 1.552 4.185 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.682 1.547 4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.771 -0.561 3.508 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.490 -0.506 3.169 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.934 0.705 1.017 1.00 0.00 H new ATOM 125 N GLN A 10 -3.456 -0.007 6.265 1.00 0.00 N ATOM 126 CA GLN A 10 -3.998 -0.914 7.300 1.00 0.00 C ATOM 127 C GLN A 10 -5.092 -1.741 6.640 1.00 0.00 C ATOM 128 O GLN A 10 -5.931 -2.331 7.290 1.00 0.00 O ATOM 129 CB GLN A 10 -4.572 0.003 8.382 1.00 0.00 C ATOM 130 CG GLN A 10 -3.449 0.850 8.982 1.00 0.00 C ATOM 131 CD GLN A 10 -4.025 1.785 10.045 1.00 0.00 C ATOM 132 OE1 GLN A 10 -5.157 1.629 10.459 1.00 0.00 O ATOM 133 NE2 GLN A 10 -3.290 2.759 10.508 1.00 0.00 N ATOM 0 H GLN A 10 -4.107 0.710 5.945 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.261 -1.592 7.732 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.341 0.648 7.957 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.050 -0.591 9.161 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.689 0.205 9.423 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.959 1.430 8.200 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.340 2.890 10.161 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.666 3.389 11.217 1.00 0.00 H new ATOM 142 N CYS A 11 -5.080 -1.768 5.328 1.00 0.00 N ATOM 143 CA CYS A 11 -6.091 -2.528 4.570 1.00 0.00 C ATOM 144 C CYS A 11 -6.119 -3.992 5.019 1.00 0.00 C ATOM 145 O CYS A 11 -5.819 -4.320 6.150 1.00 0.00 O ATOM 146 CB CYS A 11 -5.601 -2.427 3.128 1.00 0.00 C ATOM 147 SG CYS A 11 -5.354 -0.694 2.658 1.00 0.00 S ATOM 0 H CYS A 11 -4.394 -1.282 4.751 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.102 -2.145 4.711 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.666 -2.976 3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.325 -2.891 2.459 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.935 -0.633 1.429 1.00 0.00 H new ATOM 152 N GLY A 12 -6.466 -4.873 4.128 1.00 0.00 N ATOM 153 CA GLY A 12 -6.507 -6.319 4.477 1.00 0.00 C ATOM 154 C GLY A 12 -5.341 -7.015 3.784 1.00 0.00 C ATOM 155 O GLY A 12 -4.906 -8.076 4.186 1.00 0.00 O ATOM 0 H GLY A 12 -6.725 -4.654 3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.439 -6.450 5.557 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.453 -6.759 4.161 1.00 0.00 H new ATOM 159 N SER A 13 -4.826 -6.414 2.748 1.00 0.00 N ATOM 160 CA SER A 13 -3.677 -7.027 2.027 1.00 0.00 C ATOM 161 C SER A 13 -2.407 -6.226 2.303 1.00 0.00 C ATOM 162 O SER A 13 -1.345 -6.518 1.788 1.00 0.00 O ATOM 163 CB SER A 13 -4.050 -6.964 0.547 1.00 0.00 C ATOM 164 OG SER A 13 -4.629 -8.201 0.156 1.00 0.00 O ATOM 0 H SER A 13 -5.152 -5.524 2.370 1.00 0.00 H new ATOM 0 HA SER A 13 -3.484 -8.051 2.345 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.752 -6.149 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.165 -6.757 -0.055 1.00 0.00 H new ATOM 0 HG SER A 13 -4.871 -8.163 -0.793 1.00 0.00 H new ATOM 170 N CYS A 14 -2.513 -5.218 3.118 1.00 0.00 N ATOM 171 CA CYS A 14 -1.340 -4.389 3.450 1.00 0.00 C ATOM 172 C CYS A 14 -0.860 -4.729 4.846 1.00 0.00 C ATOM 173 O CYS A 14 0.317 -4.740 5.145 1.00 0.00 O ATOM 174 CB CYS A 14 -1.878 -2.972 3.394 1.00 0.00 C ATOM 175 SG CYS A 14 -1.673 -2.313 1.722 1.00 0.00 S ATOM 0 H CYS A 14 -3.381 -4.934 3.573 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.493 -4.539 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.931 -2.961 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.351 -2.343 4.111 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.830 -2.257 1.133 1.00 0.00 H new ATOM 180 N LYS A 15 -1.787 -5.017 5.686 1.00 0.00 N ATOM 181 CA LYS A 15 -1.451 -5.384 7.092 1.00 0.00 C ATOM 182 C LYS A 15 -0.823 -6.778 7.123 1.00 0.00 C ATOM 183 O LYS A 15 0.061 -7.056 7.909 1.00 0.00 O ATOM 184 CB LYS A 15 -2.786 -5.377 7.838 1.00 0.00 C ATOM 185 CG LYS A 15 -2.803 -4.219 8.838 1.00 0.00 C ATOM 186 CD LYS A 15 -3.990 -4.382 9.790 1.00 0.00 C ATOM 187 CE LYS A 15 -3.546 -5.157 11.032 1.00 0.00 C ATOM 188 NZ LYS A 15 -4.350 -4.586 12.148 1.00 0.00 N ATOM 0 H LYS A 15 -2.784 -5.018 5.468 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.736 -4.697 7.544 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.610 -5.274 7.131 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.929 -6.324 8.359 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.871 -4.199 9.403 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.876 -3.269 8.309 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.376 -3.404 10.077 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.801 -4.910 9.289 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.731 -6.225 10.918 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.478 -5.036 11.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.102 -5.067 13.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.148 -3.570 12.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.362 -4.722 11.952 1.00 0.00 H new ATOM 202 N ASN A 16 -1.267 -7.654 6.262 1.00 0.00 N ATOM 203 CA ASN A 16 -0.691 -9.029 6.228 1.00 0.00 C ATOM 204 C ASN A 16 0.554 -9.042 5.339 1.00 0.00 C ATOM 205 O ASN A 16 1.669 -9.134 5.813 1.00 0.00 O ATOM 206 CB ASN A 16 -1.791 -9.906 5.630 1.00 0.00 C ATOM 207 CG ASN A 16 -1.191 -11.236 5.167 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.126 -11.620 5.607 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.835 -11.959 4.293 1.00 0.00 N ATOM 0 H ASN A 16 -2.004 -7.476 5.580 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.388 -9.382 7.214 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.570 -10.085 6.371 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.261 -9.395 4.790 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.444 -12.847 3.979 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.729 -11.636 3.924 1.00 0.00 H new ATOM 216 N ASN A 17 0.373 -8.940 4.049 1.00 0.00 N ATOM 217 CA ASN A 17 1.547 -8.936 3.131 1.00 0.00 C ATOM 218 C ASN A 17 2.444 -7.738 3.447 1.00 0.00 C ATOM 219 O ASN A 17 2.156 -6.618 3.071 1.00 0.00 O ATOM 220 CB ASN A 17 0.954 -8.809 1.727 1.00 0.00 C ATOM 221 CG ASN A 17 1.427 -9.982 0.865 1.00 0.00 C ATOM 222 OD1 ASN A 17 2.196 -9.801 -0.057 1.00 0.00 O ATOM 223 ND2 ASN A 17 0.994 -11.184 1.129 1.00 0.00 N ATOM 0 H ASN A 17 -0.536 -8.859 3.593 1.00 0.00 H new ATOM 0 HA ASN A 17 2.159 -9.833 3.230 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.135 -8.799 1.780 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.260 -7.865 1.275 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.301 -11.973 0.561 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.348 -11.335 1.904 1.00 0.00 H new ATOM 230 N GLU A 18 3.522 -7.963 4.142 1.00 0.00 N ATOM 231 CA GLU A 18 4.432 -6.839 4.493 1.00 0.00 C ATOM 232 C GLU A 18 5.494 -6.659 3.411 1.00 0.00 C ATOM 233 O GLU A 18 6.447 -5.923 3.578 1.00 0.00 O ATOM 234 CB GLU A 18 5.080 -7.249 5.815 1.00 0.00 C ATOM 235 CG GLU A 18 4.163 -6.860 6.976 1.00 0.00 C ATOM 236 CD GLU A 18 4.319 -7.875 8.109 1.00 0.00 C ATOM 237 OE1 GLU A 18 4.287 -9.061 7.825 1.00 0.00 O ATOM 238 OE2 GLU A 18 4.469 -7.449 9.242 1.00 0.00 O ATOM 0 H GLU A 18 3.813 -8.879 4.483 1.00 0.00 H new ATOM 0 HA GLU A 18 3.900 -5.891 4.576 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.261 -8.324 5.825 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.049 -6.761 5.924 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.413 -5.860 7.332 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.126 -6.829 6.641 1.00 0.00 H new ATOM 245 N GLN A 19 5.339 -7.323 2.302 1.00 0.00 N ATOM 246 CA GLN A 19 6.346 -7.182 1.215 1.00 0.00 C ATOM 247 C GLN A 19 6.032 -5.956 0.364 1.00 0.00 C ATOM 248 O GLN A 19 6.706 -5.670 -0.606 1.00 0.00 O ATOM 249 CB GLN A 19 6.233 -8.465 0.390 1.00 0.00 C ATOM 250 CG GLN A 19 7.602 -9.145 0.321 1.00 0.00 C ATOM 251 CD GLN A 19 7.643 -10.088 -0.883 1.00 0.00 C ATOM 252 OE1 GLN A 19 6.638 -10.659 -1.256 1.00 0.00 O ATOM 253 NE2 GLN A 19 8.773 -10.278 -1.509 1.00 0.00 N ATOM 0 H GLN A 19 4.563 -7.954 2.101 1.00 0.00 H new ATOM 0 HA GLN A 19 7.356 -7.045 1.603 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.503 -9.137 0.840 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.878 -8.235 -0.614 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.389 -8.395 0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.790 -9.702 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.617 -9.798 -1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.812 -10.906 -2.312 1.00 0.00 H new ATOM 262 N CYS A 20 5.014 -5.229 0.720 1.00 0.00 N ATOM 263 CA CYS A 20 4.655 -4.023 -0.060 1.00 0.00 C ATOM 264 C CYS A 20 4.471 -2.820 0.871 1.00 0.00 C ATOM 265 O CYS A 20 3.856 -1.835 0.511 1.00 0.00 O ATOM 266 CB CYS A 20 3.341 -4.387 -0.741 1.00 0.00 C ATOM 267 SG CYS A 20 2.011 -4.455 0.482 1.00 0.00 S ATOM 0 H CYS A 20 4.414 -5.421 1.522 1.00 0.00 H new ATOM 0 HA CYS A 20 5.427 -3.743 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.103 -3.651 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.436 -5.351 -1.242 1.00 0.00 H new ATOM 0 HG CYS A 20 2.509 -4.307 1.674 1.00 0.00 H new ATOM 272 N GLN A 21 4.999 -2.888 2.064 1.00 0.00 N ATOM 273 CA GLN A 21 4.850 -1.740 3.006 1.00 0.00 C ATOM 274 C GLN A 21 5.981 -0.732 2.790 1.00 0.00 C ATOM 275 O GLN A 21 6.090 0.259 3.485 1.00 0.00 O ATOM 276 CB GLN A 21 4.925 -2.349 4.407 1.00 0.00 C ATOM 277 CG GLN A 21 4.098 -3.636 4.456 1.00 0.00 C ATOM 278 CD GLN A 21 2.654 -3.341 4.050 1.00 0.00 C ATOM 279 OE1 GLN A 21 2.097 -4.015 3.207 1.00 0.00 O ATOM 280 NE2 GLN A 21 2.018 -2.353 4.617 1.00 0.00 N ATOM 0 H GLN A 21 5.524 -3.684 2.426 1.00 0.00 H new ATOM 0 HA GLN A 21 3.913 -1.203 2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 21 5.962 -2.562 4.666 1.00 0.00 H new ATOM 0 HB3 GLN A 21 4.552 -1.637 5.144 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.528 -4.381 3.787 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.124 -4.057 5.461 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.484 -1.786 5.325 1.00 0.00 H new ATOM 0 HE22 GLN A 21 1.055 -2.148 4.352 1.00 0.00 H new ATOM 289 N LYS A 22 6.813 -0.976 1.818 1.00 0.00 N ATOM 290 CA LYS A 22 7.935 -0.037 1.527 1.00 0.00 C ATOM 291 C LYS A 22 8.011 0.222 0.019 1.00 0.00 C ATOM 292 O LYS A 22 8.911 0.875 -0.471 1.00 0.00 O ATOM 293 CB LYS A 22 9.195 -0.751 2.024 1.00 0.00 C ATOM 294 CG LYS A 22 9.408 -0.428 3.504 1.00 0.00 C ATOM 295 CD LYS A 22 10.806 -0.878 3.934 1.00 0.00 C ATOM 296 CE LYS A 22 11.230 -0.093 5.177 1.00 0.00 C ATOM 297 NZ LYS A 22 11.465 -1.127 6.224 1.00 0.00 N ATOM 0 H LYS A 22 6.765 -1.791 1.207 1.00 0.00 H new ATOM 0 HA LYS A 22 7.809 0.931 2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.096 -1.828 1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.060 -0.433 1.442 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.292 0.643 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.652 -0.930 4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.807 -1.947 4.147 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.518 -0.714 3.125 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.132 0.489 4.988 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.455 0.610 5.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.760 -0.665 7.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.588 -1.661 6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.212 -1.778 5.908 1.00 0.00 H new ATOM 311 N SER A 23 7.058 -0.285 -0.711 1.00 0.00 N ATOM 312 CA SER A 23 7.034 -0.082 -2.187 1.00 0.00 C ATOM 313 C SER A 23 5.616 -0.333 -2.699 1.00 0.00 C ATOM 314 O SER A 23 5.410 -0.964 -3.716 1.00 0.00 O ATOM 315 CB SER A 23 8.003 -1.119 -2.753 1.00 0.00 C ATOM 316 OG SER A 23 9.250 -0.494 -3.026 1.00 0.00 O ATOM 0 H SER A 23 6.284 -0.839 -0.343 1.00 0.00 H new ATOM 0 HA SER A 23 7.320 0.928 -2.481 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.139 -1.933 -2.042 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.595 -1.556 -3.664 1.00 0.00 H new ATOM 0 HG SER A 23 9.488 0.099 -2.283 1.00 0.00 H new ATOM 322 N CYS A 24 4.637 0.141 -1.980 1.00 0.00 N ATOM 323 CA CYS A 24 3.231 -0.077 -2.384 1.00 0.00 C ATOM 324 C CYS A 24 2.898 0.938 -3.488 1.00 0.00 C ATOM 325 O CYS A 24 3.421 2.029 -3.498 1.00 0.00 O ATOM 326 CB CYS A 24 2.481 0.182 -1.066 1.00 0.00 C ATOM 327 SG CYS A 24 1.751 1.834 -0.986 1.00 0.00 S ATOM 0 H CYS A 24 4.759 0.676 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 24 2.984 -1.055 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.695 -0.563 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.169 0.053 -0.231 1.00 0.00 H new ATOM 0 HG CYS A 24 0.680 1.871 -1.722 1.00 0.00 H new ATOM 332 N SER A 25 2.071 0.592 -4.433 1.00 0.00 N ATOM 333 CA SER A 25 1.772 1.563 -5.530 1.00 0.00 C ATOM 334 C SER A 25 0.452 2.298 -5.284 1.00 0.00 C ATOM 335 O SER A 25 -0.421 2.319 -6.129 1.00 0.00 O ATOM 336 CB SER A 25 1.676 0.707 -6.792 1.00 0.00 C ATOM 337 OG SER A 25 0.675 -0.287 -6.609 1.00 0.00 O ATOM 0 H SER A 25 1.593 -0.307 -4.497 1.00 0.00 H new ATOM 0 HA SER A 25 2.539 2.334 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.432 1.331 -7.652 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.637 0.238 -7.001 1.00 0.00 H new ATOM 0 HG SER A 25 -0.211 0.118 -6.713 1.00 0.00 H new ATOM 343 N CYS A 26 0.296 2.902 -4.140 1.00 0.00 N ATOM 344 CA CYS A 26 -0.968 3.629 -3.856 1.00 0.00 C ATOM 345 C CYS A 26 -0.688 5.100 -3.533 1.00 0.00 C ATOM 346 O CYS A 26 0.317 5.427 -2.933 1.00 0.00 O ATOM 347 CB CYS A 26 -1.542 2.919 -2.641 1.00 0.00 C ATOM 348 SG CYS A 26 -1.555 1.137 -2.946 1.00 0.00 S ATOM 0 H CYS A 26 0.989 2.923 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.649 3.625 -4.707 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.945 3.145 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.553 3.273 -2.442 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.043 0.523 -1.909 1.00 0.00 H new ATOM 353 N PRO A 27 -1.602 5.936 -3.942 1.00 0.00 N ATOM 354 CA PRO A 27 -1.474 7.390 -3.697 1.00 0.00 C ATOM 355 C PRO A 27 -1.909 7.713 -2.267 1.00 0.00 C ATOM 356 O PRO A 27 -2.111 6.830 -1.458 1.00 0.00 O ATOM 357 CB PRO A 27 -2.437 8.006 -4.705 1.00 0.00 C ATOM 358 CG PRO A 27 -3.455 6.943 -4.986 1.00 0.00 C ATOM 359 CD PRO A 27 -2.830 5.606 -4.668 1.00 0.00 C ATOM 0 HA PRO A 27 -0.456 7.763 -3.807 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -2.907 8.903 -4.301 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -1.916 8.301 -5.616 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.348 7.100 -4.381 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.767 6.980 -6.030 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.496 4.991 -4.062 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.615 5.043 -5.576 1.00 0.00 H new ATOM 367 N THR A 28 -2.063 8.968 -1.949 1.00 0.00 N ATOM 368 CA THR A 28 -2.494 9.326 -0.567 1.00 0.00 C ATOM 369 C THR A 28 -4.015 9.359 -0.489 1.00 0.00 C ATOM 370 O THR A 28 -4.612 10.244 0.090 1.00 0.00 O ATOM 371 CB THR A 28 -1.896 10.708 -0.294 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.411 11.211 0.931 1.00 0.00 O ATOM 373 CG2 THR A 28 -2.265 11.659 -1.434 1.00 0.00 C ATOM 0 H THR A 28 -1.911 9.756 -2.579 1.00 0.00 H new ATOM 0 HA THR A 28 -2.156 8.600 0.172 1.00 0.00 H new ATOM 0 HB THR A 28 -0.811 10.629 -0.227 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.390 11.229 0.892 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.839 12.643 -1.239 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.870 11.272 -2.373 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.350 11.741 -1.503 1.00 0.00 H new ATOM 381 N GLY A 29 -4.630 8.367 -1.047 1.00 0.00 N ATOM 382 CA GLY A 29 -6.108 8.260 -1.010 1.00 0.00 C ATOM 383 C GLY A 29 -6.448 6.794 -0.773 1.00 0.00 C ATOM 384 O GLY A 29 -7.553 6.349 -1.006 1.00 0.00 O ATOM 0 H GLY A 29 -4.161 7.607 -1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.519 8.883 -0.216 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.543 8.609 -1.947 1.00 0.00 H new ATOM 388 N CYS A 30 -5.481 6.035 -0.319 1.00 0.00 N ATOM 389 CA CYS A 30 -5.719 4.584 -0.073 1.00 0.00 C ATOM 390 C CYS A 30 -6.174 4.354 1.363 1.00 0.00 C ATOM 391 O CYS A 30 -5.466 3.793 2.176 1.00 0.00 O ATOM 392 CB CYS A 30 -4.371 3.929 -0.323 1.00 0.00 C ATOM 393 SG CYS A 30 -4.606 2.179 -0.722 1.00 0.00 S ATOM 0 H CYS A 30 -4.537 6.360 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.501 4.175 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.858 4.433 -1.142 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.738 4.029 0.559 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.581 1.746 -1.393 1.00 0.00 H new ATOM 398 N ASN A 31 -7.356 4.786 1.671 1.00 0.00 N ATOM 399 CA ASN A 31 -7.888 4.608 3.054 1.00 0.00 C ATOM 400 C ASN A 31 -9.019 3.573 3.061 1.00 0.00 C ATOM 401 O ASN A 31 -9.782 3.483 4.002 1.00 0.00 O ATOM 402 CB ASN A 31 -8.417 5.984 3.455 1.00 0.00 C ATOM 403 CG ASN A 31 -7.292 6.799 4.097 1.00 0.00 C ATOM 404 OD1 ASN A 31 -6.948 6.584 5.242 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.702 7.733 3.403 1.00 0.00 N ATOM 0 H ASN A 31 -7.987 5.259 1.024 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.126 4.247 3.745 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.804 6.506 2.579 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.246 5.876 4.154 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.952 8.283 3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.991 7.913 2.442 1.00 0.00 H new ATOM 412 N SER A 32 -9.133 2.792 2.022 1.00 0.00 N ATOM 413 CA SER A 32 -10.217 1.767 1.976 1.00 0.00 C ATOM 414 C SER A 32 -9.628 0.383 1.686 1.00 0.00 C ATOM 415 O SER A 32 -8.579 0.258 1.086 1.00 0.00 O ATOM 416 CB SER A 32 -11.133 2.210 0.836 1.00 0.00 C ATOM 417 OG SER A 32 -12.289 2.833 1.379 1.00 0.00 O ATOM 0 H SER A 32 -8.524 2.818 1.204 1.00 0.00 H new ATOM 0 HA SER A 32 -10.752 1.690 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.607 2.903 0.179 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.420 1.351 0.229 1.00 0.00 H new ATOM 0 HG SER A 32 -12.878 3.120 0.651 1.00 0.00 H new ATOM 423 N ASP A 33 -10.293 -0.659 2.109 1.00 0.00 N ATOM 424 CA ASP A 33 -9.764 -2.030 1.855 1.00 0.00 C ATOM 425 C ASP A 33 -10.287 -2.566 0.523 1.00 0.00 C ATOM 426 O ASP A 33 -10.010 -3.684 0.138 1.00 0.00 O ATOM 427 CB ASP A 33 -10.275 -2.879 3.015 1.00 0.00 C ATOM 428 CG ASP A 33 -11.800 -2.788 3.081 1.00 0.00 C ATOM 429 OD1 ASP A 33 -12.428 -2.924 2.044 1.00 0.00 O ATOM 430 OD2 ASP A 33 -12.315 -2.584 4.168 1.00 0.00 O ATOM 0 H ASP A 33 -11.176 -0.620 2.618 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.676 -2.043 1.793 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.967 -3.916 2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.839 -2.534 3.952 1.00 0.00 H new ATOM 435 N ASP A 34 -11.027 -1.769 -0.186 1.00 0.00 N ATOM 436 CA ASP A 34 -11.558 -2.220 -1.505 1.00 0.00 C ATOM 437 C ASP A 34 -11.238 -1.179 -2.563 1.00 0.00 C ATOM 438 O ASP A 34 -12.003 -0.911 -3.467 1.00 0.00 O ATOM 439 CB ASP A 34 -13.068 -2.379 -1.317 1.00 0.00 C ATOM 440 CG ASP A 34 -13.716 -2.719 -2.661 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.151 -3.525 -3.381 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.767 -2.169 -2.944 1.00 0.00 O ATOM 0 H ASP A 34 -11.290 -0.822 0.087 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.112 -3.158 -1.834 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.274 -3.167 -0.592 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.495 -1.459 -0.918 1.00 0.00 H new ATOM 447 N LYS A 35 -10.082 -0.622 -2.449 1.00 0.00 N ATOM 448 CA LYS A 35 -9.614 0.392 -3.421 1.00 0.00 C ATOM 449 C LYS A 35 -8.106 0.471 -3.299 1.00 0.00 C ATOM 450 O LYS A 35 -7.499 1.521 -3.378 1.00 0.00 O ATOM 451 CB LYS A 35 -10.281 1.707 -3.014 1.00 0.00 C ATOM 452 CG LYS A 35 -11.061 2.272 -4.203 1.00 0.00 C ATOM 453 CD LYS A 35 -10.675 3.738 -4.418 1.00 0.00 C ATOM 454 CE LYS A 35 -11.252 4.226 -5.749 1.00 0.00 C ATOM 455 NZ LYS A 35 -11.968 5.489 -5.417 1.00 0.00 N ATOM 0 H LYS A 35 -9.419 -0.830 -1.702 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.865 0.158 -4.456 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.952 1.541 -2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.528 2.423 -2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.846 1.693 -5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.132 2.190 -4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.054 4.349 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.590 3.843 -4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.464 4.400 -6.481 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.930 3.489 -6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.392 5.885 -6.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.717 5.291 -4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.296 6.174 -5.016 1.00 0.00 H new ATOM 469 N CYS A 36 -7.513 -0.661 -3.076 1.00 0.00 N ATOM 470 CA CYS A 36 -6.036 -0.727 -2.905 1.00 0.00 C ATOM 471 C CYS A 36 -5.367 -1.392 -4.112 1.00 0.00 C ATOM 472 O CYS A 36 -5.233 -2.599 -4.159 1.00 0.00 O ATOM 473 CB CYS A 36 -5.841 -1.581 -1.651 1.00 0.00 C ATOM 474 SG CYS A 36 -4.089 -1.609 -1.194 1.00 0.00 S ATOM 0 H CYS A 36 -7.993 -1.558 -3.003 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.589 0.263 -2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.434 -1.178 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.195 -2.596 -1.832 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.687 -0.399 -0.941 1.00 0.00 H new ATOM 479 N PRO A 37 -4.946 -0.573 -5.039 1.00 0.00 N ATOM 480 CA PRO A 37 -4.253 -1.075 -6.246 1.00 0.00 C ATOM 481 C PRO A 37 -2.768 -1.272 -5.927 1.00 0.00 C ATOM 482 O PRO A 37 -1.898 -0.842 -6.659 1.00 0.00 O ATOM 483 CB PRO A 37 -4.440 0.051 -7.255 1.00 0.00 C ATOM 484 CG PRO A 37 -4.637 1.294 -6.439 1.00 0.00 C ATOM 485 CD PRO A 37 -5.084 0.884 -5.054 1.00 0.00 C ATOM 0 HA PRO A 37 -4.633 -2.030 -6.610 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.570 0.143 -7.906 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.300 -0.137 -7.897 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.710 1.865 -6.386 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.382 1.939 -6.903 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.468 1.349 -4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.114 1.187 -4.864 1.00 0.00 H new ATOM 493 N CYS A 38 -2.480 -1.902 -4.823 1.00 0.00 N ATOM 494 CA CYS A 38 -1.070 -2.120 -4.418 1.00 0.00 C ATOM 495 C CYS A 38 -0.393 -3.127 -5.343 1.00 0.00 C ATOM 496 O CYS A 38 -0.857 -3.408 -6.429 1.00 0.00 O ATOM 497 CB CYS A 38 -1.188 -2.678 -3.004 1.00 0.00 C ATOM 498 SG CYS A 38 0.240 -2.174 -2.014 1.00 0.00 S ATOM 0 H CYS A 38 -3.174 -2.279 -4.177 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.467 -1.213 -4.468 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.107 -2.320 -2.539 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.251 -3.766 -3.038 1.00 0.00 H new ATOM 0 HG CYS A 38 0.617 -3.164 -1.260 1.00 0.00 H new