USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=16 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= -6.01! C(o=-17!,f=-16!) USER MOD Set 1.2: A 7 CYS SG : rot -50:sc= -2.51! USER MOD Set 1.3: A 9 CYS SG : rot 111:sc= 0.52 USER MOD Set 1.4: A 11 CYS SG : rot 180:sc= 0.144 USER MOD Set 1.5: A 14 CYS SG : rot 107:sc= -4.4! USER MOD Set 1.6: A 20 CYS SG : rot 134:sc= 0.514 USER MOD Set 1.7: A 24 CYS SG : rot 114:sc= -5.28! USER MOD Set 1.8: A 26 CYS SG : rot 171:sc= 2.18 USER MOD Set 1.9: A 30 CYS SG : rot 160:sc= 1.33 USER MOD Set 1.10: A 36 CYS SG : rot -110:sc= -1.86! USER MOD Set 1.11: A 38 CYS SG : rot 180:sc= -1.8! USER MOD Single : A 8 GLN : amide:sc= -4.56! C(o=-4.6!,f=-7.6!) USER MOD Single : A 10 GLN : amide:sc= -0.0488 K(o=-0.049,f=-1.9!) 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=-0.000718 X(o=-0.00072,f=0) USER MOD Single : A 17 ASN : amide:sc=-0.00791 X(o=-0.0079,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0345 K(o=-0.035,f=-1.3!) USER MOD Single : A 21 GLN : amide:sc= -1.9 K(o=-1.9,f=-0.97!) USER MOD Single : A 22 LYS NZ :NH3+ -140:sc= -0.0392 (180deg=-0.407) USER MOD Single : A 23 SER OG : rot -14:sc= 0.58 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -48:sc= 0.411 USER MOD Single : A 31 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.6!) 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 7.504 2.296 -4.776 1.00 0.00 N ATOM 50 CA GLY A 4 6.417 3.064 -4.104 1.00 0.00 C ATOM 51 C GLY A 4 7.021 3.987 -3.044 1.00 0.00 C ATOM 52 O GLY A 4 7.823 4.850 -3.342 1.00 0.00 O ATOM 0 HA2 GLY A 4 5.864 3.650 -4.838 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.706 2.379 -3.642 1.00 0.00 H new ATOM 56 N HIS A 5 6.645 3.811 -1.806 1.00 0.00 N ATOM 57 CA HIS A 5 7.202 4.678 -0.726 1.00 0.00 C ATOM 58 C HIS A 5 7.068 3.969 0.623 1.00 0.00 C ATOM 59 O HIS A 5 7.871 3.131 0.972 1.00 0.00 O ATOM 60 CB HIS A 5 6.375 5.972 -0.750 1.00 0.00 C ATOM 61 CG HIS A 5 4.973 5.705 -1.239 1.00 0.00 C ATOM 62 ND1 HIS A 5 4.198 4.654 -0.768 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.192 6.358 -2.158 1.00 0.00 C ATOM 64 CE1 HIS A 5 3.011 4.713 -1.399 1.00 0.00 C ATOM 65 NE2 HIS A 5 2.955 5.732 -2.257 1.00 0.00 N ATOM 0 H HIS A 5 5.977 3.105 -1.495 1.00 0.00 H new ATOM 0 HA HIS A 5 8.260 4.892 -0.877 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.340 6.404 0.250 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.857 6.705 -1.397 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.493 7.229 -2.721 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.201 4.019 -1.231 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.173 5.995 -2.857 1.00 0.00 H new ATOM 73 N GLU A 6 6.059 4.288 1.383 1.00 0.00 N ATOM 74 CA GLU A 6 5.886 3.611 2.698 1.00 0.00 C ATOM 75 C GLU A 6 4.443 3.131 2.851 1.00 0.00 C ATOM 76 O GLU A 6 3.553 3.902 3.150 1.00 0.00 O ATOM 77 CB GLU A 6 6.219 4.672 3.747 1.00 0.00 C ATOM 78 CG GLU A 6 5.296 5.880 3.575 1.00 0.00 C ATOM 79 CD GLU A 6 6.126 7.164 3.629 1.00 0.00 C ATOM 80 OE1 GLU A 6 7.171 7.143 4.257 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.701 8.145 3.042 1.00 0.00 O ATOM 0 H GLU A 6 5.350 4.984 1.153 1.00 0.00 H new ATOM 0 HA GLU A 6 6.526 2.735 2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.105 4.255 4.748 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.260 4.981 3.647 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.767 5.815 2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.540 5.889 4.360 1.00 0.00 H new ATOM 88 N CYS A 7 4.201 1.862 2.657 1.00 0.00 N ATOM 89 CA CYS A 7 2.841 1.345 2.799 1.00 0.00 C ATOM 90 C CYS A 7 2.531 1.175 4.271 1.00 0.00 C ATOM 91 O CYS A 7 2.639 0.107 4.839 1.00 0.00 O ATOM 92 CB CYS A 7 2.823 0.005 2.032 1.00 0.00 C ATOM 93 SG CYS A 7 1.669 -1.183 2.749 1.00 0.00 S ATOM 0 H CYS A 7 4.904 1.168 2.404 1.00 0.00 H new ATOM 0 HA CYS A 7 2.080 2.013 2.396 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.552 0.188 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.826 -0.423 2.030 1.00 0.00 H new ATOM 0 HG CYS A 7 1.871 -1.265 4.031 1.00 0.00 H new ATOM 98 N GLN A 8 2.070 2.214 4.886 1.00 0.00 N ATOM 99 CA GLN A 8 1.656 2.077 6.287 1.00 0.00 C ATOM 100 C GLN A 8 0.212 1.592 6.223 1.00 0.00 C ATOM 101 O GLN A 8 -0.551 1.710 7.162 1.00 0.00 O ATOM 102 CB GLN A 8 1.758 3.476 6.897 1.00 0.00 C ATOM 103 CG GLN A 8 3.138 4.072 6.596 1.00 0.00 C ATOM 104 CD GLN A 8 4.227 3.031 6.875 1.00 0.00 C ATOM 105 OE1 GLN A 8 5.249 3.016 6.217 1.00 0.00 O ATOM 106 NE2 GLN A 8 4.052 2.156 7.827 1.00 0.00 N ATOM 0 H GLN A 8 1.964 3.144 4.480 1.00 0.00 H new ATOM 0 HA GLN A 8 2.253 1.388 6.884 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.977 4.118 6.490 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.600 3.426 7.974 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.187 4.392 5.555 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.303 4.958 7.210 1.00 0.00 H new ATOM 0 HE21 GLN A 8 3.195 2.168 8.379 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.773 1.460 8.019 1.00 0.00 H new ATOM 115 N CYS A 9 -0.165 1.049 5.078 1.00 0.00 N ATOM 116 CA CYS A 9 -1.535 0.560 4.883 1.00 0.00 C ATOM 117 C CYS A 9 -1.985 -0.329 6.026 1.00 0.00 C ATOM 118 O CYS A 9 -1.317 -1.261 6.430 1.00 0.00 O ATOM 119 CB CYS A 9 -1.451 -0.219 3.585 1.00 0.00 C ATOM 120 SG CYS A 9 -1.165 0.928 2.202 1.00 0.00 S ATOM 0 H CYS A 9 0.447 0.932 4.270 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.265 1.369 4.851 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.643 -0.949 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.374 -0.777 3.423 1.00 0.00 H new ATOM 0 HG CYS A 9 0.037 0.757 1.738 1.00 0.00 H new ATOM 125 N GLN A 10 -3.146 -0.046 6.511 1.00 0.00 N ATOM 126 CA GLN A 10 -3.738 -0.851 7.602 1.00 0.00 C ATOM 127 C GLN A 10 -4.914 -1.619 7.015 1.00 0.00 C ATOM 128 O GLN A 10 -5.750 -2.146 7.722 1.00 0.00 O ATOM 129 CB GLN A 10 -4.214 0.163 8.644 1.00 0.00 C ATOM 130 CG GLN A 10 -3.148 0.320 9.728 1.00 0.00 C ATOM 131 CD GLN A 10 -3.745 1.059 10.927 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.943 1.034 11.134 1.00 0.00 O ATOM 133 NE2 GLN A 10 -2.958 1.717 11.732 1.00 0.00 N ATOM 0 H GLN A 10 -3.727 0.729 6.191 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.045 -1.563 8.050 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.409 1.124 8.169 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.153 -0.169 9.088 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.781 -0.659 10.037 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.294 0.872 9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.953 1.738 11.558 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.347 2.211 12.535 1.00 0.00 H new ATOM 142 N CYS A 11 -4.980 -1.668 5.707 1.00 0.00 N ATOM 143 CA CYS A 11 -6.080 -2.378 5.030 1.00 0.00 C ATOM 144 C CYS A 11 -6.165 -3.829 5.518 1.00 0.00 C ATOM 145 O CYS A 11 -5.753 -4.159 6.611 1.00 0.00 O ATOM 146 CB CYS A 11 -5.683 -2.329 3.558 1.00 0.00 C ATOM 147 SG CYS A 11 -5.362 -0.623 3.038 1.00 0.00 S ATOM 0 H CYS A 11 -4.301 -1.235 5.080 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.057 -1.934 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.793 -2.937 3.396 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.478 -2.757 2.947 1.00 0.00 H new ATOM 0 HG CYS A 11 -5.024 -0.608 1.783 1.00 0.00 H new ATOM 152 N GLY A 12 -6.688 -4.699 4.703 1.00 0.00 N ATOM 153 CA GLY A 12 -6.794 -6.129 5.098 1.00 0.00 C ATOM 154 C GLY A 12 -5.775 -6.930 4.295 1.00 0.00 C ATOM 155 O GLY A 12 -5.364 -8.006 4.680 1.00 0.00 O ATOM 0 H GLY A 12 -7.049 -4.480 3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.608 -6.242 6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.801 -6.500 4.909 1.00 0.00 H new ATOM 159 N SER A 13 -5.357 -6.399 3.178 1.00 0.00 N ATOM 160 CA SER A 13 -4.352 -7.114 2.345 1.00 0.00 C ATOM 161 C SER A 13 -2.983 -6.456 2.505 1.00 0.00 C ATOM 162 O SER A 13 -2.007 -6.873 1.916 1.00 0.00 O ATOM 163 CB SER A 13 -4.855 -6.987 0.908 1.00 0.00 C ATOM 164 OG SER A 13 -4.329 -5.801 0.328 1.00 0.00 O ATOM 0 H SER A 13 -5.669 -5.501 2.808 1.00 0.00 H new ATOM 0 HA SER A 13 -4.238 -8.159 2.635 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.550 -7.856 0.326 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.945 -6.960 0.893 1.00 0.00 H new ATOM 0 HG SER A 13 -4.649 -5.718 -0.595 1.00 0.00 H new ATOM 170 N CYS A 14 -2.910 -5.435 3.307 1.00 0.00 N ATOM 171 CA CYS A 14 -1.627 -4.742 3.531 1.00 0.00 C ATOM 172 C CYS A 14 -1.064 -5.146 4.878 1.00 0.00 C ATOM 173 O CYS A 14 0.128 -5.259 5.083 1.00 0.00 O ATOM 174 CB CYS A 14 -2.003 -3.271 3.533 1.00 0.00 C ATOM 175 SG CYS A 14 -1.869 -2.604 1.859 1.00 0.00 S ATOM 0 H CYS A 14 -3.701 -5.049 3.823 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.871 -4.978 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.020 -3.147 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.348 -2.720 4.208 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.059 -2.418 1.369 1.00 0.00 H new ATOM 180 N LYS A 15 -1.943 -5.361 5.787 1.00 0.00 N ATOM 181 CA LYS A 15 -1.537 -5.767 7.162 1.00 0.00 C ATOM 182 C LYS A 15 -0.912 -7.165 7.136 1.00 0.00 C ATOM 183 O LYS A 15 -0.360 -7.626 8.115 1.00 0.00 O ATOM 184 CB LYS A 15 -2.833 -5.776 7.972 1.00 0.00 C ATOM 185 CG LYS A 15 -3.720 -6.931 7.505 1.00 0.00 C ATOM 186 CD LYS A 15 -3.487 -8.147 8.403 1.00 0.00 C ATOM 187 CE LYS A 15 -4.759 -8.440 9.202 1.00 0.00 C ATOM 188 NZ LYS A 15 -5.429 -9.549 8.468 1.00 0.00 N ATOM 0 H LYS A 15 -2.950 -5.275 5.646 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.794 -5.093 7.589 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.610 -5.882 9.034 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.357 -4.828 7.849 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.769 -6.635 7.539 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.493 -7.182 6.469 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.217 -9.013 7.799 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.654 -7.958 9.080 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.524 -8.730 10.226 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.400 -7.561 9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.310 -9.806 8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.647 -9.242 7.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.798 -10.375 8.435 1.00 0.00 H new ATOM 202 N ASN A 16 -0.996 -7.842 6.024 1.00 0.00 N ATOM 203 CA ASN A 16 -0.405 -9.209 5.940 1.00 0.00 C ATOM 204 C ASN A 16 0.681 -9.256 4.861 1.00 0.00 C ATOM 205 O ASN A 16 1.619 -10.024 4.947 1.00 0.00 O ATOM 206 CB ASN A 16 -1.572 -10.125 5.569 1.00 0.00 C ATOM 207 CG ASN A 16 -1.367 -11.496 6.215 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.680 -12.340 5.675 1.00 0.00 O ATOM 209 ND2 ASN A 16 -1.941 -11.757 7.359 1.00 0.00 N ATOM 0 H ASN A 16 -1.447 -7.510 5.172 1.00 0.00 H new ATOM 0 HA ASN A 16 0.068 -9.510 6.875 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.512 -9.689 5.906 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.638 -10.227 4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.812 -12.669 7.798 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.518 -11.049 7.813 1.00 0.00 H new ATOM 216 N ASN A 17 0.566 -8.442 3.846 1.00 0.00 N ATOM 217 CA ASN A 17 1.598 -8.445 2.769 1.00 0.00 C ATOM 218 C ASN A 17 2.648 -7.368 3.044 1.00 0.00 C ATOM 219 O ASN A 17 2.508 -6.233 2.636 1.00 0.00 O ATOM 220 CB ASN A 17 0.836 -8.130 1.482 1.00 0.00 C ATOM 221 CG ASN A 17 0.399 -9.435 0.814 1.00 0.00 C ATOM 222 OD1 ASN A 17 -0.774 -9.748 0.774 1.00 0.00 O ATOM 223 ND2 ASN A 17 1.301 -10.215 0.284 1.00 0.00 N ATOM 0 H ASN A 17 -0.196 -7.777 3.716 1.00 0.00 H new ATOM 0 HA ASN A 17 2.124 -9.398 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.035 -7.514 1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.468 -7.556 0.804 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.021 -11.088 -0.164 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.286 -9.952 0.318 1.00 0.00 H new ATOM 230 N GLU A 18 3.700 -7.714 3.733 1.00 0.00 N ATOM 231 CA GLU A 18 4.755 -6.706 4.032 1.00 0.00 C ATOM 232 C GLU A 18 5.785 -6.675 2.904 1.00 0.00 C ATOM 233 O GLU A 18 6.814 -6.038 3.006 1.00 0.00 O ATOM 234 CB GLU A 18 5.397 -7.175 5.337 1.00 0.00 C ATOM 235 CG GLU A 18 4.309 -7.402 6.388 1.00 0.00 C ATOM 236 CD GLU A 18 4.868 -8.263 7.522 1.00 0.00 C ATOM 237 OE1 GLU A 18 5.601 -7.730 8.339 1.00 0.00 O ATOM 238 OE2 GLU A 18 4.553 -9.442 7.553 1.00 0.00 O ATOM 0 H GLU A 18 3.874 -8.649 4.101 1.00 0.00 H new ATOM 0 HA GLU A 18 4.351 -5.698 4.121 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.954 -8.097 5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 18 6.111 -6.431 5.692 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.962 -6.446 6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.447 -7.893 5.935 1.00 0.00 H new ATOM 245 N GLN A 19 5.512 -7.352 1.824 1.00 0.00 N ATOM 246 CA GLN A 19 6.475 -7.350 0.688 1.00 0.00 C ATOM 247 C GLN A 19 6.440 -5.998 -0.017 1.00 0.00 C ATOM 248 O GLN A 19 7.219 -5.721 -0.908 1.00 0.00 O ATOM 249 CB GLN A 19 5.998 -8.462 -0.248 1.00 0.00 C ATOM 250 CG GLN A 19 7.005 -9.614 -0.234 1.00 0.00 C ATOM 251 CD GLN A 19 6.405 -10.826 -0.948 1.00 0.00 C ATOM 252 OE1 GLN A 19 5.215 -11.059 -0.876 1.00 0.00 O ATOM 253 NE2 GLN A 19 7.184 -11.612 -1.640 1.00 0.00 N ATOM 0 H GLN A 19 4.667 -7.905 1.679 1.00 0.00 H new ATOM 0 HA GLN A 19 7.502 -7.516 1.014 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.017 -8.819 0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.887 -8.075 -1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.929 -9.309 -0.726 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.262 -9.874 0.793 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.183 -11.416 -1.700 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.794 -12.422 -2.121 1.00 0.00 H new ATOM 262 N CYS A 20 5.534 -5.162 0.382 1.00 0.00 N ATOM 263 CA CYS A 20 5.410 -3.826 -0.235 1.00 0.00 C ATOM 264 C CYS A 20 5.129 -2.784 0.847 1.00 0.00 C ATOM 265 O CYS A 20 4.593 -1.730 0.579 1.00 0.00 O ATOM 266 CB CYS A 20 4.212 -3.958 -1.161 1.00 0.00 C ATOM 267 SG CYS A 20 2.750 -4.410 -0.195 1.00 0.00 S ATOM 0 H CYS A 20 4.862 -5.354 1.125 1.00 0.00 H new ATOM 0 HA CYS A 20 6.312 -3.511 -0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.039 -3.018 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.408 -4.715 -1.921 1.00 0.00 H new ATOM 0 HG CYS A 20 1.744 -3.672 -0.560 1.00 0.00 H new ATOM 272 N GLN A 21 5.471 -3.078 2.071 1.00 0.00 N ATOM 273 CA GLN A 21 5.211 -2.121 3.173 1.00 0.00 C ATOM 274 C GLN A 21 6.244 -0.989 3.171 1.00 0.00 C ATOM 275 O GLN A 21 6.299 -0.185 4.080 1.00 0.00 O ATOM 276 CB GLN A 21 5.337 -2.972 4.430 1.00 0.00 C ATOM 277 CG GLN A 21 4.943 -2.145 5.643 1.00 0.00 C ATOM 278 CD GLN A 21 3.552 -2.566 6.122 1.00 0.00 C ATOM 279 OE1 GLN A 21 2.737 -1.732 6.466 1.00 0.00 O ATOM 280 NE2 GLN A 21 3.244 -3.834 6.159 1.00 0.00 N ATOM 0 H GLN A 21 5.923 -3.948 2.353 1.00 0.00 H new ATOM 0 HA GLN A 21 4.239 -1.635 3.089 1.00 0.00 H new ATOM 0 HB2 GLN A 21 4.697 -3.851 4.353 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.361 -3.331 4.538 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.671 -2.284 6.442 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.946 -1.085 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 21 3.928 -4.534 5.870 1.00 0.00 H new ATOM 0 HE22 GLN A 21 2.319 -4.125 6.477 1.00 0.00 H new ATOM 289 N LYS A 22 7.060 -0.919 2.157 1.00 0.00 N ATOM 290 CA LYS A 22 8.087 0.162 2.100 1.00 0.00 C ATOM 291 C LYS A 22 8.294 0.624 0.654 1.00 0.00 C ATOM 292 O LYS A 22 9.221 1.348 0.350 1.00 0.00 O ATOM 293 CB LYS A 22 9.363 -0.470 2.652 1.00 0.00 C ATOM 294 CG LYS A 22 9.654 -1.773 1.906 1.00 0.00 C ATOM 295 CD LYS A 22 11.146 -2.096 2.002 1.00 0.00 C ATOM 296 CE LYS A 22 11.334 -3.611 2.131 1.00 0.00 C ATOM 297 NZ LYS A 22 10.938 -3.931 3.531 1.00 0.00 N ATOM 0 H LYS A 22 7.062 -1.562 1.365 1.00 0.00 H new ATOM 0 HA LYS A 22 7.790 1.041 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.200 0.219 2.541 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.252 -0.667 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.067 -2.587 2.332 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.358 -1.680 0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.666 -1.728 1.117 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.584 -1.590 2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.714 -4.148 1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.368 -3.898 1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.589 -4.641 3.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.979 -3.068 4.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.969 -4.308 3.540 1.00 0.00 H new ATOM 311 N SER A 23 7.437 0.213 -0.238 1.00 0.00 N ATOM 312 CA SER A 23 7.581 0.633 -1.662 1.00 0.00 C ATOM 313 C SER A 23 6.252 0.451 -2.400 1.00 0.00 C ATOM 314 O SER A 23 6.220 0.155 -3.577 1.00 0.00 O ATOM 315 CB SER A 23 8.650 -0.290 -2.243 1.00 0.00 C ATOM 316 OG SER A 23 9.886 -0.052 -1.584 1.00 0.00 O ATOM 0 H SER A 23 6.642 -0.396 -0.044 1.00 0.00 H new ATOM 0 HA SER A 23 7.857 1.683 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.354 -1.332 -2.119 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.756 -0.114 -3.313 1.00 0.00 H new ATOM 0 HG SER A 23 9.832 0.787 -1.080 1.00 0.00 H new ATOM 322 N CYS A 24 5.154 0.603 -1.710 1.00 0.00 N ATOM 323 CA CYS A 24 3.834 0.416 -2.349 1.00 0.00 C ATOM 324 C CYS A 24 3.458 1.671 -3.147 1.00 0.00 C ATOM 325 O CYS A 24 3.843 2.768 -2.806 1.00 0.00 O ATOM 326 CB CYS A 24 2.920 0.177 -1.142 1.00 0.00 C ATOM 327 SG CYS A 24 2.089 1.688 -0.573 1.00 0.00 S ATOM 0 H CYS A 24 5.122 0.851 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 24 3.781 -0.399 -3.071 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.169 -0.568 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.509 -0.238 -0.324 1.00 0.00 H new ATOM 0 HG CYS A 24 0.809 1.582 -0.775 1.00 0.00 H new ATOM 332 N SER A 25 2.725 1.517 -4.214 1.00 0.00 N ATOM 333 CA SER A 25 2.344 2.709 -5.030 1.00 0.00 C ATOM 334 C SER A 25 0.928 3.165 -4.675 1.00 0.00 C ATOM 335 O SER A 25 0.069 3.278 -5.526 1.00 0.00 O ATOM 336 CB SER A 25 2.409 2.233 -6.479 1.00 0.00 C ATOM 337 OG SER A 25 2.485 3.362 -7.341 1.00 0.00 O ATOM 0 H SER A 25 2.374 0.623 -4.557 1.00 0.00 H new ATOM 0 HA SER A 25 3.002 3.559 -4.851 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.278 1.591 -6.624 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.528 1.637 -6.718 1.00 0.00 H new ATOM 0 HG SER A 25 2.528 3.060 -8.272 1.00 0.00 H new ATOM 343 N CYS A 26 0.682 3.429 -3.422 1.00 0.00 N ATOM 344 CA CYS A 26 -0.677 3.879 -3.005 1.00 0.00 C ATOM 345 C CYS A 26 -0.828 5.392 -3.177 1.00 0.00 C ATOM 346 O CYS A 26 -0.069 6.158 -2.618 1.00 0.00 O ATOM 347 CB CYS A 26 -0.783 3.511 -1.528 1.00 0.00 C ATOM 348 SG CYS A 26 -1.500 1.861 -1.373 1.00 0.00 S ATOM 0 H CYS A 26 1.364 3.353 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.456 3.412 -3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.203 3.537 -1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.401 4.239 -1.004 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.415 1.465 -0.138 1.00 0.00 H new ATOM 353 N PRO A 27 -1.823 5.771 -3.930 1.00 0.00 N ATOM 354 CA PRO A 27 -2.096 7.204 -4.157 1.00 0.00 C ATOM 355 C PRO A 27 -2.876 7.758 -2.965 1.00 0.00 C ATOM 356 O PRO A 27 -3.033 7.095 -1.959 1.00 0.00 O ATOM 357 CB PRO A 27 -2.950 7.210 -5.420 1.00 0.00 C ATOM 358 CG PRO A 27 -3.607 5.861 -5.466 1.00 0.00 C ATOM 359 CD PRO A 27 -2.776 4.909 -4.638 1.00 0.00 C ATOM 0 HA PRO A 27 -1.200 7.815 -4.263 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.693 8.007 -5.388 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.339 7.379 -6.306 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.623 5.918 -5.076 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.680 5.508 -6.494 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.396 4.346 -3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.262 4.182 -5.266 1.00 0.00 H new ATOM 367 N THR A 28 -3.372 8.957 -3.061 1.00 0.00 N ATOM 368 CA THR A 28 -4.143 9.519 -1.916 1.00 0.00 C ATOM 369 C THR A 28 -5.616 9.161 -2.061 1.00 0.00 C ATOM 370 O THR A 28 -6.499 9.971 -1.857 1.00 0.00 O ATOM 371 CB THR A 28 -3.930 11.031 -1.979 1.00 0.00 C ATOM 372 OG1 THR A 28 -4.541 11.643 -0.851 1.00 0.00 O ATOM 373 CG2 THR A 28 -4.555 11.580 -3.262 1.00 0.00 C ATOM 0 H THR A 28 -3.280 9.568 -3.872 1.00 0.00 H new ATOM 0 HA THR A 28 -3.814 9.119 -0.957 1.00 0.00 H new ATOM 0 HB THR A 28 -2.862 11.249 -1.974 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.452 11.297 -0.745 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.404 12.658 -3.308 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.084 11.110 -4.126 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.623 11.363 -3.268 1.00 0.00 H new ATOM 381 N GLY A 29 -5.870 7.935 -2.387 1.00 0.00 N ATOM 382 CA GLY A 29 -7.265 7.454 -2.529 1.00 0.00 C ATOM 383 C GLY A 29 -7.350 6.082 -1.868 1.00 0.00 C ATOM 384 O GLY A 29 -8.282 5.330 -2.079 1.00 0.00 O ATOM 0 H GLY A 29 -5.156 7.229 -2.565 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.960 8.150 -2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.543 7.390 -3.581 1.00 0.00 H new ATOM 388 N CYS A 30 -6.368 5.750 -1.068 1.00 0.00 N ATOM 389 CA CYS A 30 -6.371 4.424 -0.389 1.00 0.00 C ATOM 390 C CYS A 30 -6.957 4.566 1.016 1.00 0.00 C ATOM 391 O CYS A 30 -6.358 4.177 1.999 1.00 0.00 O ATOM 392 CB CYS A 30 -4.900 4.031 -0.326 1.00 0.00 C ATOM 393 SG CYS A 30 -4.738 2.227 -0.387 1.00 0.00 S ATOM 0 H CYS A 30 -5.565 6.342 -0.857 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.972 3.678 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.359 4.481 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.452 4.414 0.591 1.00 0.00 H new ATOM 0 HG CYS A 30 -3.532 1.912 -0.758 1.00 0.00 H new ATOM 398 N ASN A 31 -8.123 5.135 1.111 1.00 0.00 N ATOM 399 CA ASN A 31 -8.761 5.330 2.446 1.00 0.00 C ATOM 400 C ASN A 31 -9.684 4.156 2.793 1.00 0.00 C ATOM 401 O ASN A 31 -10.266 4.111 3.858 1.00 0.00 O ATOM 402 CB ASN A 31 -9.574 6.617 2.303 1.00 0.00 C ATOM 403 CG ASN A 31 -9.243 7.566 3.456 1.00 0.00 C ATOM 404 OD1 ASN A 31 -8.151 7.538 3.987 1.00 0.00 O ATOM 405 ND2 ASN A 31 -10.146 8.413 3.867 1.00 0.00 N ATOM 0 H ASN A 31 -8.667 5.476 0.319 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.021 5.387 3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.351 7.096 1.350 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.640 6.387 2.303 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.935 9.051 4.634 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.063 8.437 3.421 1.00 0.00 H new ATOM 412 N SER A 32 -9.829 3.206 1.910 1.00 0.00 N ATOM 413 CA SER A 32 -10.724 2.050 2.210 1.00 0.00 C ATOM 414 C SER A 32 -10.028 0.729 1.874 1.00 0.00 C ATOM 415 O SER A 32 -8.994 0.704 1.236 1.00 0.00 O ATOM 416 CB SER A 32 -11.946 2.254 1.316 1.00 0.00 C ATOM 417 OG SER A 32 -13.013 2.783 2.092 1.00 0.00 O ATOM 0 H SER A 32 -9.370 3.179 0.999 1.00 0.00 H new ATOM 0 HA SER A 32 -10.991 2.003 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.704 2.934 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.243 1.307 0.865 1.00 0.00 H new ATOM 0 HG SER A 32 -13.798 2.917 1.521 1.00 0.00 H new ATOM 423 N ASP A 33 -10.589 -0.370 2.300 1.00 0.00 N ATOM 424 CA ASP A 33 -9.964 -1.690 2.006 1.00 0.00 C ATOM 425 C ASP A 33 -10.436 -2.204 0.645 1.00 0.00 C ATOM 426 O ASP A 33 -10.151 -3.320 0.257 1.00 0.00 O ATOM 427 CB ASP A 33 -10.438 -2.616 3.125 1.00 0.00 C ATOM 428 CG ASP A 33 -9.996 -2.055 4.478 1.00 0.00 C ATOM 429 OD1 ASP A 33 -10.150 -0.861 4.680 1.00 0.00 O ATOM 430 OD2 ASP A 33 -9.513 -2.827 5.288 1.00 0.00 O ATOM 0 H ASP A 33 -11.454 -0.410 2.839 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.876 -1.631 1.964 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.523 -2.711 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.027 -3.615 2.982 1.00 0.00 H new ATOM 435 N ASP A 34 -11.146 -1.394 -0.087 1.00 0.00 N ATOM 436 CA ASP A 34 -11.625 -1.830 -1.431 1.00 0.00 C ATOM 437 C ASP A 34 -11.237 -0.790 -2.469 1.00 0.00 C ATOM 438 O ASP A 34 -11.965 -0.493 -3.395 1.00 0.00 O ATOM 439 CB ASP A 34 -13.144 -1.958 -1.312 1.00 0.00 C ATOM 440 CG ASP A 34 -13.711 -0.714 -0.624 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.738 -0.697 0.595 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.107 0.200 -1.327 1.00 0.00 O ATOM 0 H ASP A 34 -11.416 -0.449 0.185 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.183 -2.776 -1.744 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.588 -2.073 -2.301 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.400 -2.850 -0.741 1.00 0.00 H new ATOM 447 N LYS A 35 -10.070 -0.267 -2.312 1.00 0.00 N ATOM 448 CA LYS A 35 -9.538 0.742 -3.261 1.00 0.00 C ATOM 449 C LYS A 35 -8.035 0.770 -3.089 1.00 0.00 C ATOM 450 O LYS A 35 -7.391 1.798 -3.145 1.00 0.00 O ATOM 451 CB LYS A 35 -10.172 2.074 -2.856 1.00 0.00 C ATOM 452 CG LYS A 35 -11.597 2.154 -3.407 1.00 0.00 C ATOM 453 CD LYS A 35 -12.056 3.612 -3.421 1.00 0.00 C ATOM 454 CE LYS A 35 -13.473 3.698 -3.992 1.00 0.00 C ATOM 455 NZ LYS A 35 -13.473 4.927 -4.835 1.00 0.00 N ATOM 0 H LYS A 35 -9.439 -0.499 -1.545 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.764 0.527 -4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.186 2.166 -1.770 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.576 2.903 -3.239 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -11.632 1.741 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -12.270 1.555 -2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.035 4.020 -2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.374 4.213 -4.022 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -13.715 2.814 -4.582 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -14.216 3.764 -3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -14.413 5.055 -5.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.246 5.753 -4.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -12.761 4.832 -5.587 1.00 0.00 H new ATOM 469 N CYS A 36 -7.493 -0.381 -2.845 1.00 0.00 N ATOM 470 CA CYS A 36 -6.029 -0.505 -2.621 1.00 0.00 C ATOM 471 C CYS A 36 -5.341 -1.197 -3.800 1.00 0.00 C ATOM 472 O CYS A 36 -5.197 -2.403 -3.810 1.00 0.00 O ATOM 473 CB CYS A 36 -5.924 -1.374 -1.371 1.00 0.00 C ATOM 474 SG CYS A 36 -4.185 -1.569 -0.897 1.00 0.00 S ATOM 0 H CYS A 36 -8.009 -1.259 -2.790 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.546 0.466 -2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.484 -0.919 -0.554 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.370 -2.351 -1.558 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.810 -2.794 -1.116 1.00 0.00 H new ATOM 479 N PRO A 37 -4.914 -0.404 -4.748 1.00 0.00 N ATOM 480 CA PRO A 37 -4.201 -0.943 -5.924 1.00 0.00 C ATOM 481 C PRO A 37 -2.721 -1.134 -5.573 1.00 0.00 C ATOM 482 O PRO A 37 -1.839 -0.727 -6.302 1.00 0.00 O ATOM 483 CB PRO A 37 -4.367 0.151 -6.972 1.00 0.00 C ATOM 484 CG PRO A 37 -4.571 1.420 -6.197 1.00 0.00 C ATOM 485 CD PRO A 37 -5.067 1.051 -4.817 1.00 0.00 C ATOM 0 HA PRO A 37 -4.577 -1.908 -6.264 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.487 0.219 -7.612 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.218 -0.053 -7.622 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.638 1.979 -6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.292 2.063 -6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.486 1.548 -4.040 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.106 1.348 -4.677 1.00 0.00 H new ATOM 493 N CYS A 38 -2.450 -1.736 -4.445 1.00 0.00 N ATOM 494 CA CYS A 38 -1.044 -1.945 -4.014 1.00 0.00 C ATOM 495 C CYS A 38 -0.330 -2.906 -4.959 1.00 0.00 C ATOM 496 O CYS A 38 -0.770 -3.160 -6.062 1.00 0.00 O ATOM 497 CB CYS A 38 -1.186 -2.558 -2.625 1.00 0.00 C ATOM 498 SG CYS A 38 0.215 -2.081 -1.584 1.00 0.00 S ATOM 0 H CYS A 38 -3.154 -2.094 -3.799 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.456 -1.027 -4.015 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.118 -2.227 -2.167 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.237 -3.644 -2.703 1.00 0.00 H new ATOM 0 HG CYS A 38 0.078 -2.609 -0.404 1.00 0.00 H new