USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 237 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 NoAdj : A 21 GLN H : A 20 CYS C : A 43 AGAG :(metal ligand) USER MOD Single : A 1 GLN : amide:sc= -0.3 X(o=-0.3,f=0) USER MOD Single : A 1 GLN N :NH3+ 143:sc= 0.0246 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HE2:sc= -11.7! C(o=-12!,f=-14!) USER MOD Single : A 8 GLN : amide:sc= -0.143 K(o=-0.14,f=-2!) USER MOD Single : A 10 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.076) USER MOD Single : A 13 SER OG : rot -83:sc= 0.775 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= -0.595 (180deg=-0.817) USER MOD Single : A 16 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.7!) USER MOD Single : A 17 ASN : amide:sc= -1.68! C(o=-1.7!,f=-7.1!) USER MOD Single : A 19 GLN : amide:sc= -0.0577 K(o=-0.058,f=-2.3!) USER MOD Single : A 21 GLN : amide:sc= -0.0595 K(o=-0.06,f=-0.73) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 18:sc= 0.5 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.00928 X(o=0.0093,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 Single : A 40 ASN : amide:sc= -0.529 X(o=-0.53,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -5.093 9.988 -1.161 1.00 0.00 N ATOM 2 CA GLN A 1 -3.958 10.944 -1.020 1.00 0.00 C ATOM 3 C GLN A 1 -2.824 10.564 -1.976 1.00 0.00 C ATOM 4 O GLN A 1 -2.949 9.656 -2.774 1.00 0.00 O ATOM 5 CB GLN A 1 -3.500 10.804 0.431 1.00 0.00 C ATOM 6 CG GLN A 1 -4.029 11.983 1.251 1.00 0.00 C ATOM 7 CD GLN A 1 -2.978 12.399 2.280 1.00 0.00 C ATOM 8 OE1 GLN A 1 -2.808 13.571 2.552 1.00 0.00 O ATOM 9 NE2 GLN A 1 -2.260 11.483 2.871 1.00 0.00 N ATOM 0 H1 GLN A 1 -5.519 9.814 -0.228 1.00 0.00 H new ATOM 0 H2 GLN A 1 -5.809 10.391 -1.799 1.00 0.00 H new ATOM 0 H3 GLN A 1 -4.744 9.091 -1.555 1.00 0.00 H new ATOM 0 HA GLN A 1 -4.249 11.967 -1.260 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -3.863 9.865 0.849 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -2.411 10.774 0.478 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -4.262 12.821 0.594 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.955 11.704 1.753 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -2.402 10.499 2.644 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -1.557 11.751 3.560 1.00 0.00 H new ATOM 20 N ASN A 2 -1.717 11.251 -1.899 1.00 0.00 N ATOM 21 CA ASN A 2 -0.575 10.927 -2.801 1.00 0.00 C ATOM 22 C ASN A 2 0.085 9.616 -2.361 1.00 0.00 C ATOM 23 O ASN A 2 -0.216 9.079 -1.315 1.00 0.00 O ATOM 24 CB ASN A 2 0.396 12.098 -2.650 1.00 0.00 C ATOM 25 CG ASN A 2 1.140 12.316 -3.969 1.00 0.00 C ATOM 26 OD1 ASN A 2 2.294 11.959 -4.096 1.00 0.00 O ATOM 27 ND2 ASN A 2 0.522 12.891 -4.964 1.00 0.00 N ATOM 0 H ASN A 2 -1.554 12.022 -1.251 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.888 10.794 -3.836 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -0.147 13.001 -2.373 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.106 11.895 -1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.008 13.041 -5.848 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.447 13.191 -4.858 1.00 0.00 H new ATOM 34 N GLU A 3 0.978 9.094 -3.156 1.00 0.00 N ATOM 35 CA GLU A 3 1.650 7.814 -2.783 1.00 0.00 C ATOM 36 C GLU A 3 3.127 8.055 -2.529 1.00 0.00 C ATOM 37 O GLU A 3 3.970 7.217 -2.781 1.00 0.00 O ATOM 38 CB GLU A 3 1.461 6.903 -3.993 1.00 0.00 C ATOM 39 CG GLU A 3 1.998 7.601 -5.244 1.00 0.00 C ATOM 40 CD GLU A 3 0.828 8.037 -6.127 1.00 0.00 C ATOM 41 OE1 GLU A 3 0.341 9.139 -5.931 1.00 0.00 O ATOM 42 OE2 GLU A 3 0.438 7.262 -6.985 1.00 0.00 O ATOM 0 H GLU A 3 1.272 9.496 -4.046 1.00 0.00 H new ATOM 0 HA GLU A 3 1.235 7.379 -1.874 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.984 5.960 -3.837 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.405 6.665 -4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.597 8.467 -4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.653 6.927 -5.796 1.00 0.00 H new ATOM 49 N GLY A 4 3.428 9.181 -1.990 1.00 0.00 N ATOM 50 CA GLY A 4 4.839 9.500 -1.651 1.00 0.00 C ATOM 51 C GLY A 4 4.978 9.225 -0.166 1.00 0.00 C ATOM 52 O GLY A 4 5.437 10.048 0.601 1.00 0.00 O ATOM 0 H GLY A 4 2.754 9.912 -1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.529 8.885 -2.229 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.071 10.540 -1.880 1.00 0.00 H new ATOM 56 N HIS A 5 4.515 8.078 0.243 1.00 0.00 N ATOM 57 CA HIS A 5 4.536 7.733 1.687 1.00 0.00 C ATOM 58 C HIS A 5 5.217 6.394 1.949 1.00 0.00 C ATOM 59 O HIS A 5 5.707 5.733 1.055 1.00 0.00 O ATOM 60 CB HIS A 5 3.049 7.631 2.054 1.00 0.00 C ATOM 61 CG HIS A 5 2.358 6.536 1.244 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.028 5.680 0.374 1.00 0.00 N ATOM 63 CD2 HIS A 5 1.042 6.136 1.184 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.116 4.832 -0.138 1.00 0.00 C ATOM 65 NE2 HIS A 5 0.902 5.067 0.325 1.00 0.00 N ATOM 0 H HIS A 5 4.121 7.361 -0.366 1.00 0.00 H new ATOM 0 HA HIS A 5 5.091 8.470 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.947 7.420 3.118 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.559 8.587 1.871 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.026 5.693 0.163 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.233 6.595 1.733 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.350 4.050 -0.845 1.00 0.00 H new ATOM 73 N GLU A 6 5.208 5.971 3.176 1.00 0.00 N ATOM 74 CA GLU A 6 5.784 4.649 3.498 1.00 0.00 C ATOM 75 C GLU A 6 4.647 3.645 3.391 1.00 0.00 C ATOM 76 O GLU A 6 3.581 3.856 3.935 1.00 0.00 O ATOM 77 CB GLU A 6 6.297 4.745 4.929 1.00 0.00 C ATOM 78 CG GLU A 6 7.499 5.689 4.976 1.00 0.00 C ATOM 79 CD GLU A 6 7.266 6.768 6.035 1.00 0.00 C ATOM 80 OE1 GLU A 6 7.625 6.537 7.178 1.00 0.00 O ATOM 81 OE2 GLU A 6 6.735 7.810 5.684 1.00 0.00 O ATOM 0 H GLU A 6 4.826 6.486 3.969 1.00 0.00 H new ATOM 0 HA GLU A 6 6.597 4.347 2.837 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.508 5.110 5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.582 3.757 5.292 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.405 5.129 5.207 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.650 6.150 4.000 1.00 0.00 H new ATOM 88 N CYS A 7 4.843 2.581 2.683 1.00 0.00 N ATOM 89 CA CYS A 7 3.746 1.585 2.530 1.00 0.00 C ATOM 90 C CYS A 7 3.013 1.400 3.856 1.00 0.00 C ATOM 91 O CYS A 7 3.551 0.865 4.804 1.00 0.00 O ATOM 92 CB CYS A 7 4.440 0.303 2.099 1.00 0.00 C ATOM 93 SG CYS A 7 3.208 -0.990 1.839 1.00 0.00 S ATOM 0 H CYS A 7 5.712 2.351 2.201 1.00 0.00 H new ATOM 0 HA CYS A 7 2.995 1.897 1.805 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.004 0.473 1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.156 -0.009 2.860 1.00 0.00 H new ATOM 98 N GLN A 8 1.791 1.855 3.937 1.00 0.00 N ATOM 99 CA GLN A 8 1.043 1.714 5.218 1.00 0.00 C ATOM 100 C GLN A 8 0.109 0.509 5.159 1.00 0.00 C ATOM 101 O GLN A 8 -0.880 0.445 5.863 1.00 0.00 O ATOM 102 CB GLN A 8 0.246 3.009 5.360 1.00 0.00 C ATOM 103 CG GLN A 8 1.067 4.022 6.161 1.00 0.00 C ATOM 104 CD GLN A 8 1.107 3.600 7.630 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.296 2.810 8.070 1.00 0.00 O ATOM 106 NE2 GLN A 8 2.023 4.097 8.415 1.00 0.00 N ATOM 0 H GLN A 8 1.284 2.313 3.180 1.00 0.00 H new ATOM 0 HA GLN A 8 1.709 1.553 6.066 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.008 3.413 4.376 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.702 2.813 5.862 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.079 4.082 5.762 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.628 5.016 6.069 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.705 4.760 8.047 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.057 3.822 9.397 1.00 0.00 H new ATOM 115 N CYS A 9 0.411 -0.450 4.332 1.00 0.00 N ATOM 116 CA CYS A 9 -0.454 -1.641 4.238 1.00 0.00 C ATOM 117 C CYS A 9 0.039 -2.698 5.230 1.00 0.00 C ATOM 118 O CYS A 9 1.173 -3.132 5.171 1.00 0.00 O ATOM 119 CB CYS A 9 -0.242 -2.076 2.801 1.00 0.00 C ATOM 120 SG CYS A 9 -0.757 -0.747 1.693 1.00 0.00 S ATOM 0 H CYS A 9 1.225 -0.454 3.717 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.504 -1.471 4.475 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.807 -2.319 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.815 -2.980 2.594 1.00 0.00 H new ATOM 125 N GLN A 10 -0.790 -3.105 6.152 1.00 0.00 N ATOM 126 CA GLN A 10 -0.343 -4.120 7.151 1.00 0.00 C ATOM 127 C GLN A 10 -0.614 -5.525 6.624 1.00 0.00 C ATOM 128 O GLN A 10 -0.738 -6.473 7.376 1.00 0.00 O ATOM 129 CB GLN A 10 -1.182 -3.847 8.401 1.00 0.00 C ATOM 130 CG GLN A 10 -0.404 -2.938 9.354 1.00 0.00 C ATOM 131 CD GLN A 10 -1.386 -2.132 10.205 1.00 0.00 C ATOM 132 OE1 GLN A 10 -1.285 -2.113 11.416 1.00 0.00 O ATOM 133 NE2 GLN A 10 -2.340 -1.461 9.619 1.00 0.00 N ATOM 0 H GLN A 10 -1.752 -2.782 6.258 1.00 0.00 H new ATOM 0 HA GLN A 10 0.725 -4.054 7.357 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.125 -3.376 8.123 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.428 -4.785 8.898 1.00 0.00 H new ATOM 0 HG2 GLN A 10 0.244 -3.535 9.995 1.00 0.00 H new ATOM 0 HG3 GLN A 10 0.240 -2.265 8.787 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -2.425 -1.477 8.603 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.001 -0.921 10.177 1.00 0.00 H new ATOM 142 N CYS A 11 -0.706 -5.667 5.332 1.00 0.00 N ATOM 143 CA CYS A 11 -0.964 -6.980 4.739 1.00 0.00 C ATOM 144 C CYS A 11 0.366 -7.660 4.429 1.00 0.00 C ATOM 145 O CYS A 11 1.399 -7.032 4.390 1.00 0.00 O ATOM 146 CB CYS A 11 -1.707 -6.687 3.438 1.00 0.00 C ATOM 147 SG CYS A 11 -2.717 -5.175 3.553 1.00 0.00 S ATOM 0 H CYS A 11 -0.609 -4.905 4.660 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.534 -7.633 5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.988 -6.581 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.348 -7.533 3.188 1.00 0.00 H new ATOM 152 N GLY A 12 0.341 -8.929 4.190 1.00 0.00 N ATOM 153 CA GLY A 12 1.602 -9.653 3.866 1.00 0.00 C ATOM 154 C GLY A 12 2.001 -9.347 2.425 1.00 0.00 C ATOM 155 O GLY A 12 3.110 -9.613 2.006 1.00 0.00 O ATOM 0 H GLY A 12 -0.500 -9.507 4.203 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.396 -9.348 4.548 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.463 -10.726 3.997 1.00 0.00 H new ATOM 159 N SER A 13 1.106 -8.783 1.665 1.00 0.00 N ATOM 160 CA SER A 13 1.432 -8.452 0.253 1.00 0.00 C ATOM 161 C SER A 13 2.278 -7.179 0.197 1.00 0.00 C ATOM 162 O SER A 13 3.200 -7.070 -0.582 1.00 0.00 O ATOM 163 CB SER A 13 0.078 -8.225 -0.419 1.00 0.00 C ATOM 164 OG SER A 13 0.208 -7.209 -1.404 1.00 0.00 O ATOM 0 H SER A 13 0.162 -8.537 1.962 1.00 0.00 H new ATOM 0 HA SER A 13 2.005 -9.239 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.273 -9.149 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.666 -7.935 0.323 1.00 0.00 H new ATOM 0 HG SER A 13 0.137 -6.329 -0.978 1.00 0.00 H new ATOM 170 N CYS A 14 1.956 -6.205 1.002 1.00 0.00 N ATOM 171 CA CYS A 14 2.707 -4.940 0.990 1.00 0.00 C ATOM 172 C CYS A 14 3.726 -4.912 2.125 1.00 0.00 C ATOM 173 O CYS A 14 4.914 -4.782 1.908 1.00 0.00 O ATOM 174 CB CYS A 14 1.616 -3.902 1.210 1.00 0.00 C ATOM 175 SG CYS A 14 0.243 -4.237 0.069 1.00 0.00 S ATOM 0 H CYS A 14 1.190 -6.242 1.675 1.00 0.00 H new ATOM 0 HA CYS A 14 3.277 -4.777 0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.265 -3.937 2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.010 -2.900 1.041 1.00 0.00 H new ATOM 180 N LYS A 15 3.255 -5.026 3.331 1.00 0.00 N ATOM 181 CA LYS A 15 4.166 -5.007 4.516 1.00 0.00 C ATOM 182 C LYS A 15 5.501 -5.711 4.210 1.00 0.00 C ATOM 183 O LYS A 15 6.519 -5.401 4.796 1.00 0.00 O ATOM 184 CB LYS A 15 3.389 -5.752 5.614 1.00 0.00 C ATOM 185 CG LYS A 15 3.675 -7.258 5.545 1.00 0.00 C ATOM 186 CD LYS A 15 2.898 -7.974 6.650 1.00 0.00 C ATOM 187 CE LYS A 15 3.800 -9.020 7.308 1.00 0.00 C ATOM 188 NZ LYS A 15 3.599 -10.258 6.504 1.00 0.00 N ATOM 0 H LYS A 15 2.266 -5.133 3.554 1.00 0.00 H new ATOM 0 HA LYS A 15 4.430 -3.991 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.672 -5.366 6.594 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.320 -5.573 5.497 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.386 -7.650 4.570 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.743 -7.442 5.659 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.554 -7.255 7.393 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.011 -8.452 6.235 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.844 -8.706 7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.527 -9.178 8.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.033 -11.065 6.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.581 -10.432 6.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.043 -10.142 5.571 1.00 0.00 H new ATOM 202 N ASN A 16 5.506 -6.661 3.310 1.00 0.00 N ATOM 203 CA ASN A 16 6.778 -7.378 2.997 1.00 0.00 C ATOM 204 C ASN A 16 7.246 -7.078 1.564 1.00 0.00 C ATOM 205 O ASN A 16 8.376 -6.690 1.344 1.00 0.00 O ATOM 206 CB ASN A 16 6.441 -8.861 3.154 1.00 0.00 C ATOM 207 CG ASN A 16 7.440 -9.513 4.112 1.00 0.00 C ATOM 208 OD1 ASN A 16 8.468 -8.943 4.417 1.00 0.00 O ATOM 209 ND2 ASN A 16 7.180 -10.694 4.602 1.00 0.00 N ATOM 0 H ASN A 16 4.690 -6.969 2.782 1.00 0.00 H new ATOM 0 HA ASN A 16 7.591 -7.066 3.653 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.427 -8.976 3.536 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.474 -9.357 2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.840 -11.138 5.241 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.317 -11.173 4.346 1.00 0.00 H new ATOM 216 N ASN A 17 6.396 -7.259 0.589 1.00 0.00 N ATOM 217 CA ASN A 17 6.812 -6.987 -0.822 1.00 0.00 C ATOM 218 C ASN A 17 7.473 -5.619 -0.930 1.00 0.00 C ATOM 219 O ASN A 17 6.835 -4.593 -0.802 1.00 0.00 O ATOM 220 CB ASN A 17 5.523 -7.019 -1.639 1.00 0.00 C ATOM 221 CG ASN A 17 5.864 -7.053 -3.131 1.00 0.00 C ATOM 222 OD1 ASN A 17 7.010 -7.219 -3.500 1.00 0.00 O ATOM 223 ND2 ASN A 17 4.911 -6.903 -4.008 1.00 0.00 N ATOM 0 H ASN A 17 5.435 -7.582 0.705 1.00 0.00 H new ATOM 0 HA ASN A 17 7.537 -7.719 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.931 -7.894 -1.370 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.916 -6.142 -1.414 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.127 -6.925 -5.005 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.949 -6.764 -3.697 1.00 0.00 H new ATOM 230 N GLU A 18 8.753 -5.601 -1.177 1.00 0.00 N ATOM 231 CA GLU A 18 9.465 -4.306 -1.309 1.00 0.00 C ATOM 232 C GLU A 18 9.237 -3.728 -2.704 1.00 0.00 C ATOM 233 O GLU A 18 9.826 -2.734 -3.081 1.00 0.00 O ATOM 234 CB GLU A 18 10.942 -4.639 -1.095 1.00 0.00 C ATOM 235 CG GLU A 18 11.172 -5.019 0.369 1.00 0.00 C ATOM 236 CD GLU A 18 12.222 -4.090 0.983 1.00 0.00 C ATOM 237 OE1 GLU A 18 13.286 -3.964 0.398 1.00 0.00 O ATOM 238 OE2 GLU A 18 11.945 -3.523 2.027 1.00 0.00 O ATOM 0 H GLU A 18 9.335 -6.430 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 18 9.113 -3.562 -0.594 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.238 -5.461 -1.746 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.561 -3.782 -1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.237 -4.946 0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.504 -6.055 0.438 1.00 0.00 H new ATOM 245 N GLN A 19 8.383 -4.342 -3.475 1.00 0.00 N ATOM 246 CA GLN A 19 8.121 -3.818 -4.850 1.00 0.00 C ATOM 247 C GLN A 19 6.984 -2.806 -4.818 1.00 0.00 C ATOM 248 O GLN A 19 6.839 -1.972 -5.689 1.00 0.00 O ATOM 249 CB GLN A 19 7.744 -5.040 -5.686 1.00 0.00 C ATOM 250 CG GLN A 19 8.844 -5.313 -6.713 1.00 0.00 C ATOM 251 CD GLN A 19 8.720 -4.318 -7.868 1.00 0.00 C ATOM 252 OE1 GLN A 19 7.736 -3.613 -7.974 1.00 0.00 O ATOM 253 NE2 GLN A 19 9.683 -4.231 -8.744 1.00 0.00 N ATOM 0 H GLN A 19 7.858 -5.178 -3.218 1.00 0.00 H new ATOM 0 HA GLN A 19 8.987 -3.304 -5.267 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.610 -5.908 -5.041 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.794 -4.869 -6.192 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.824 -5.223 -6.245 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.762 -6.333 -7.087 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.509 -4.823 -8.655 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.610 -3.571 -9.518 1.00 0.00 H new ATOM 262 N CYS A 20 6.187 -2.892 -3.813 1.00 0.00 N ATOM 263 CA CYS A 20 5.040 -1.970 -3.661 1.00 0.00 C ATOM 264 C CYS A 20 5.081 -1.313 -2.278 1.00 0.00 C ATOM 265 O CYS A 20 4.143 -0.667 -1.855 1.00 0.00 O ATOM 266 CB CYS A 20 3.832 -2.891 -3.795 1.00 0.00 C ATOM 267 SG CYS A 20 3.574 -3.825 -2.261 1.00 0.00 S ATOM 0 H CYS A 20 6.280 -3.580 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 20 5.030 -1.157 -4.387 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.943 -2.304 -4.024 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.982 -3.580 -4.626 1.00 0.00 H new ATOM 272 N GLN A 21 6.156 -1.500 -1.565 1.00 0.00 N ATOM 273 CA GLN A 21 6.259 -0.917 -0.200 1.00 0.00 C ATOM 274 C GLN A 21 6.734 0.540 -0.247 1.00 0.00 C ATOM 275 O GLN A 21 7.256 1.050 0.725 1.00 0.00 O ATOM 276 CB GLN A 21 7.297 -1.785 0.511 1.00 0.00 C ATOM 277 CG GLN A 21 6.623 -2.583 1.629 1.00 0.00 C ATOM 278 CD GLN A 21 7.285 -2.249 2.967 1.00 0.00 C ATOM 279 OE1 GLN A 21 6.635 -1.778 3.879 1.00 0.00 O ATOM 280 NE2 GLN A 21 8.560 -2.476 3.126 1.00 0.00 N ATOM 0 H GLN A 21 6.970 -2.033 -1.870 1.00 0.00 H new ATOM 0 HA GLN A 21 5.294 -0.907 0.307 1.00 0.00 H new ATOM 0 HB2 GLN A 21 7.767 -2.464 -0.201 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.088 -1.159 0.924 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.560 -2.347 1.669 1.00 0.00 H new ATOM 0 HG3 GLN A 21 6.705 -3.651 1.428 1.00 0.00 H new ATOM 0 HE21 GLN A 21 9.107 -2.871 2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 21 9.010 -2.258 4.015 1.00 0.00 H new ATOM 289 N LYS A 22 6.570 1.226 -1.348 1.00 0.00 N ATOM 290 CA LYS A 22 7.040 2.644 -1.373 1.00 0.00 C ATOM 291 C LYS A 22 6.397 3.471 -2.487 1.00 0.00 C ATOM 292 O LYS A 22 6.827 4.573 -2.764 1.00 0.00 O ATOM 293 CB LYS A 22 8.538 2.549 -1.602 1.00 0.00 C ATOM 294 CG LYS A 22 8.820 1.697 -2.841 1.00 0.00 C ATOM 295 CD LYS A 22 10.314 1.759 -3.167 1.00 0.00 C ATOM 296 CE LYS A 22 10.518 2.486 -4.498 1.00 0.00 C ATOM 297 NZ LYS A 22 11.830 3.178 -4.360 1.00 0.00 N ATOM 0 H LYS A 22 6.144 0.880 -2.208 1.00 0.00 H new ATOM 0 HA LYS A 22 6.770 3.150 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.959 3.546 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.021 2.109 -0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.517 0.665 -2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.236 2.060 -3.687 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.849 2.278 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.726 0.752 -3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.527 1.786 -5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.714 3.197 -4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.041 3.700 -5.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.790 3.843 -3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 12.577 2.475 -4.188 1.00 0.00 H new ATOM 311 N SER A 23 5.390 2.976 -3.133 1.00 0.00 N ATOM 312 CA SER A 23 4.774 3.795 -4.223 1.00 0.00 C ATOM 313 C SER A 23 3.274 3.550 -4.375 1.00 0.00 C ATOM 314 O SER A 23 2.768 3.408 -5.470 1.00 0.00 O ATOM 315 CB SER A 23 5.514 3.391 -5.496 1.00 0.00 C ATOM 316 OG SER A 23 6.752 4.086 -5.562 1.00 0.00 O ATOM 0 H SER A 23 4.968 2.063 -2.967 1.00 0.00 H new ATOM 0 HA SER A 23 4.868 4.858 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.687 2.315 -5.503 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.907 3.622 -6.372 1.00 0.00 H new ATOM 0 HG SER A 23 6.980 4.434 -4.674 1.00 0.00 H new ATOM 322 N CYS A 24 2.557 3.536 -3.298 1.00 0.00 N ATOM 323 CA CYS A 24 1.103 3.344 -3.380 1.00 0.00 C ATOM 324 C CYS A 24 0.361 4.596 -2.922 1.00 0.00 C ATOM 325 O CYS A 24 0.817 5.331 -2.084 1.00 0.00 O ATOM 326 CB CYS A 24 0.782 2.151 -2.486 1.00 0.00 C ATOM 327 SG CYS A 24 1.936 1.885 -1.118 1.00 0.00 S ATOM 0 H CYS A 24 2.925 3.651 -2.354 1.00 0.00 H new ATOM 0 HA CYS A 24 0.784 3.160 -4.406 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.219 2.283 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.758 1.252 -3.101 1.00 0.00 H new ATOM 332 N SER A 25 -0.789 4.858 -3.465 1.00 0.00 N ATOM 333 CA SER A 25 -1.536 6.067 -3.026 1.00 0.00 C ATOM 334 C SER A 25 -2.394 5.700 -1.827 1.00 0.00 C ATOM 335 O SER A 25 -3.290 6.422 -1.438 1.00 0.00 O ATOM 336 CB SER A 25 -2.400 6.474 -4.219 1.00 0.00 C ATOM 337 OG SER A 25 -3.488 5.567 -4.343 1.00 0.00 O ATOM 0 H SER A 25 -1.242 4.296 -4.186 1.00 0.00 H new ATOM 0 HA SER A 25 -0.883 6.887 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.772 7.490 -4.084 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.804 6.472 -5.132 1.00 0.00 H new ATOM 0 HG SER A 25 -4.045 5.827 -5.106 1.00 0.00 H new ATOM 343 N CYS A 26 -2.110 4.579 -1.228 1.00 0.00 N ATOM 344 CA CYS A 26 -2.874 4.149 -0.055 1.00 0.00 C ATOM 345 C CYS A 26 -2.929 5.271 0.975 1.00 0.00 C ATOM 346 O CYS A 26 -1.913 5.666 1.512 1.00 0.00 O ATOM 347 CB CYS A 26 -2.049 2.990 0.479 1.00 0.00 C ATOM 348 SG CYS A 26 -2.472 1.474 -0.405 1.00 0.00 S ATOM 0 H CYS A 26 -1.367 3.942 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.906 3.881 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.987 3.205 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.233 2.862 1.546 1.00 0.00 H new ATOM 353 N PRO A 27 -4.113 5.733 1.247 1.00 0.00 N ATOM 354 CA PRO A 27 -4.276 6.794 2.258 1.00 0.00 C ATOM 355 C PRO A 27 -3.891 6.202 3.590 1.00 0.00 C ATOM 356 O PRO A 27 -4.709 5.612 4.242 1.00 0.00 O ATOM 357 CB PRO A 27 -5.759 7.142 2.186 1.00 0.00 C ATOM 358 CG PRO A 27 -6.403 5.919 1.613 1.00 0.00 C ATOM 359 CD PRO A 27 -5.394 5.316 0.670 1.00 0.00 C ATOM 0 HA PRO A 27 -3.665 7.684 2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -6.160 7.377 3.172 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.932 8.014 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.670 5.214 2.400 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.324 6.173 1.088 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.482 4.230 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.519 5.688 -0.347 1.00 0.00 H new ATOM 367 N THR A 28 -2.621 6.328 3.924 1.00 0.00 N ATOM 368 CA THR A 28 -2.019 5.728 5.158 1.00 0.00 C ATOM 369 C THR A 28 -3.041 5.512 6.254 1.00 0.00 C ATOM 370 O THR A 28 -3.043 6.096 7.320 1.00 0.00 O ATOM 371 CB THR A 28 -0.919 6.699 5.571 1.00 0.00 C ATOM 372 OG1 THR A 28 -1.452 8.014 5.663 1.00 0.00 O ATOM 373 CG2 THR A 28 0.185 6.661 4.511 1.00 0.00 C ATOM 0 H THR A 28 -1.950 6.849 3.359 1.00 0.00 H new ATOM 0 HA THR A 28 -1.623 4.731 4.967 1.00 0.00 H new ATOM 0 HB THR A 28 -0.513 6.415 6.542 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.744 8.636 5.930 1.00 0.00 H new ATOM 0 HG21 THR A 28 0.982 7.351 4.790 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.588 5.651 4.441 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.227 6.955 3.546 1.00 0.00 H new ATOM 381 N GLY A 29 -3.879 4.613 5.919 1.00 0.00 N ATOM 382 CA GLY A 29 -4.986 4.136 6.768 1.00 0.00 C ATOM 383 C GLY A 29 -5.476 2.785 6.198 1.00 0.00 C ATOM 384 O GLY A 29 -6.330 2.145 6.779 1.00 0.00 O ATOM 0 H GLY A 29 -3.843 4.145 5.013 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.652 4.016 7.799 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.799 4.862 6.779 1.00 0.00 H new ATOM 388 N CYS A 30 -4.965 2.355 5.042 1.00 0.00 N ATOM 389 CA CYS A 30 -5.429 1.073 4.438 1.00 0.00 C ATOM 390 C CYS A 30 -5.751 0.021 5.504 1.00 0.00 C ATOM 391 O CYS A 30 -4.913 -0.357 6.299 1.00 0.00 O ATOM 392 CB CYS A 30 -4.259 0.618 3.569 1.00 0.00 C ATOM 393 SG CYS A 30 -4.786 -0.752 2.512 1.00 0.00 S ATOM 0 H CYS A 30 -4.250 2.848 4.507 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.351 1.206 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.903 1.447 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.425 0.306 4.198 1.00 0.00 H new ATOM 398 N ASN A 31 -6.964 -0.458 5.510 1.00 0.00 N ATOM 399 CA ASN A 31 -7.368 -1.497 6.503 1.00 0.00 C ATOM 400 C ASN A 31 -8.409 -2.430 5.877 1.00 0.00 C ATOM 401 O ASN A 31 -9.081 -3.178 6.560 1.00 0.00 O ATOM 402 CB ASN A 31 -7.975 -0.719 7.672 1.00 0.00 C ATOM 403 CG ASN A 31 -7.104 -0.904 8.916 1.00 0.00 C ATOM 404 OD1 ASN A 31 -7.126 -1.948 9.538 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.331 0.072 9.309 1.00 0.00 N ATOM 0 H ASN A 31 -7.700 -0.172 4.864 1.00 0.00 H new ATOM 0 HA ASN A 31 -6.530 -2.116 6.825 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.047 0.339 7.420 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.988 -1.070 7.869 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.746 -0.042 10.137 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.312 0.949 8.788 1.00 0.00 H new ATOM 412 N SER A 32 -8.546 -2.389 4.577 1.00 0.00 N ATOM 413 CA SER A 32 -9.541 -3.268 3.894 1.00 0.00 C ATOM 414 C SER A 32 -8.850 -4.103 2.814 1.00 0.00 C ATOM 415 O SER A 32 -7.661 -3.987 2.592 1.00 0.00 O ATOM 416 CB SER A 32 -10.547 -2.306 3.264 1.00 0.00 C ATOM 417 OG SER A 32 -11.813 -2.475 3.887 1.00 0.00 O ATOM 0 H SER A 32 -8.009 -1.782 3.957 1.00 0.00 H new ATOM 0 HA SER A 32 -10.019 -3.967 4.581 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.206 -1.277 3.381 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.627 -2.496 2.194 1.00 0.00 H new ATOM 0 HG SER A 32 -12.460 -1.858 3.486 1.00 0.00 H new ATOM 423 N ASP A 33 -9.585 -4.942 2.139 1.00 0.00 N ATOM 424 CA ASP A 33 -8.966 -5.779 1.072 1.00 0.00 C ATOM 425 C ASP A 33 -9.314 -5.213 -0.308 1.00 0.00 C ATOM 426 O ASP A 33 -8.510 -5.234 -1.219 1.00 0.00 O ATOM 427 CB ASP A 33 -9.575 -7.170 1.253 1.00 0.00 C ATOM 428 CG ASP A 33 -8.863 -7.894 2.396 1.00 0.00 C ATOM 429 OD1 ASP A 33 -7.703 -7.596 2.627 1.00 0.00 O ATOM 430 OD2 ASP A 33 -9.489 -8.735 3.019 1.00 0.00 O ATOM 0 H ASP A 33 -10.585 -5.085 2.279 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.878 -5.801 1.142 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.640 -7.087 1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.480 -7.743 0.331 1.00 0.00 H new ATOM 435 N ASP A 34 -10.503 -4.693 -0.465 1.00 0.00 N ATOM 436 CA ASP A 34 -10.898 -4.109 -1.780 1.00 0.00 C ATOM 437 C ASP A 34 -10.579 -2.630 -1.804 1.00 0.00 C ATOM 438 O ASP A 34 -11.165 -1.846 -2.524 1.00 0.00 O ATOM 439 CB ASP A 34 -12.397 -4.367 -1.929 1.00 0.00 C ATOM 440 CG ASP A 34 -13.172 -3.439 -0.994 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.368 -2.291 -1.357 1.00 0.00 O ATOM 442 OD2 ASP A 34 -13.557 -3.892 0.072 1.00 0.00 O ATOM 0 H ASP A 34 -11.218 -4.648 0.261 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.352 -4.559 -2.609 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.704 -4.199 -2.961 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.622 -5.407 -1.694 1.00 0.00 H new ATOM 447 N LYS A 35 -9.610 -2.277 -1.048 1.00 0.00 N ATOM 448 CA LYS A 35 -9.142 -0.878 -1.001 1.00 0.00 C ATOM 449 C LYS A 35 -7.636 -0.937 -1.054 1.00 0.00 C ATOM 450 O LYS A 35 -6.925 -0.115 -0.508 1.00 0.00 O ATOM 451 CB LYS A 35 -9.644 -0.301 0.323 1.00 0.00 C ATOM 452 CG LYS A 35 -10.420 0.992 0.058 1.00 0.00 C ATOM 453 CD LYS A 35 -10.651 1.730 1.380 1.00 0.00 C ATOM 454 CE LYS A 35 -10.633 3.241 1.133 1.00 0.00 C ATOM 455 NZ LYS A 35 -9.280 3.685 1.568 1.00 0.00 N ATOM 0 H LYS A 35 -9.100 -2.915 -0.437 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.503 -0.254 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.284 -1.025 0.827 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.803 -0.103 0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.865 1.627 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.375 0.765 -0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.607 1.433 1.812 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.878 1.459 2.099 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.805 3.471 0.082 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -11.415 3.744 1.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.190 4.712 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.147 3.459 2.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.556 3.195 1.005 1.00 0.00 H new ATOM 469 N CYS A 36 -7.163 -1.942 -1.720 1.00 0.00 N ATOM 470 CA CYS A 36 -5.713 -2.149 -1.856 1.00 0.00 C ATOM 471 C CYS A 36 -5.383 -2.534 -3.270 1.00 0.00 C ATOM 472 O CYS A 36 -5.075 -3.674 -3.555 1.00 0.00 O ATOM 473 CB CYS A 36 -5.388 -3.309 -0.966 1.00 0.00 C ATOM 474 SG CYS A 36 -3.690 -3.149 -0.367 1.00 0.00 S ATOM 0 H CYS A 36 -7.739 -2.644 -2.186 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.157 -1.248 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.080 -3.341 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.506 -4.245 -1.512 1.00 0.00 H new ATOM 479 N PRO A 37 -5.417 -1.567 -4.099 1.00 0.00 N ATOM 480 CA PRO A 37 -5.071 -1.766 -5.493 1.00 0.00 C ATOM 481 C PRO A 37 -3.567 -1.562 -5.616 1.00 0.00 C ATOM 482 O PRO A 37 -3.072 -0.874 -6.487 1.00 0.00 O ATOM 483 CB PRO A 37 -5.921 -0.715 -6.205 1.00 0.00 C ATOM 484 CG PRO A 37 -6.253 0.321 -5.159 1.00 0.00 C ATOM 485 CD PRO A 37 -5.776 -0.185 -3.829 1.00 0.00 C ATOM 0 HA PRO A 37 -5.269 -2.750 -5.918 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.376 -0.270 -7.038 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.827 -1.159 -6.618 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -5.774 1.270 -5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.327 0.504 -5.133 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.923 0.387 -3.465 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.555 -0.114 -3.070 1.00 0.00 H new ATOM 493 N CYS A 38 -2.845 -2.168 -4.695 1.00 0.00 N ATOM 494 CA CYS A 38 -1.353 -2.047 -4.671 1.00 0.00 C ATOM 495 C CYS A 38 -0.698 -3.022 -5.617 1.00 0.00 C ATOM 496 O CYS A 38 0.495 -3.252 -5.605 1.00 0.00 O ATOM 497 CB CYS A 38 -1.029 -2.415 -3.255 1.00 0.00 C ATOM 498 SG CYS A 38 0.398 -1.484 -2.656 1.00 0.00 S ATOM 0 H CYS A 38 -3.235 -2.747 -3.952 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.002 -1.061 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.891 -2.217 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.824 -3.484 -3.191 1.00 0.00 H new ATOM 503 N GLY A 39 -1.490 -3.574 -6.422 1.00 0.00 N ATOM 504 CA GLY A 39 -1.008 -4.562 -7.430 1.00 0.00 C ATOM 505 C GLY A 39 -0.436 -3.829 -8.650 1.00 0.00 C ATOM 506 O GLY A 39 -0.563 -4.284 -9.770 1.00 0.00 O ATOM 0 H GLY A 39 -2.494 -3.396 -6.449 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.244 -5.201 -6.988 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -1.828 -5.211 -7.737 1.00 0.00 H new ATOM 510 N ASN A 40 0.198 -2.701 -8.450 1.00 0.00 N ATOM 511 CA ASN A 40 0.777 -1.955 -9.605 1.00 0.00 C ATOM 512 C ASN A 40 2.282 -2.220 -9.704 1.00 0.00 C ATOM 513 O ASN A 40 2.754 -3.107 -9.012 1.00 0.00 O ATOM 514 CB ASN A 40 0.514 -0.481 -9.296 1.00 0.00 C ATOM 515 CG ASN A 40 1.352 -0.056 -8.089 1.00 0.00 C ATOM 516 OD1 ASN A 40 2.524 0.234 -8.221 1.00 0.00 O ATOM 517 ND2 ASN A 40 0.797 -0.007 -6.910 1.00 0.00 N ATOM 518 OXT ASN A 40 2.937 -1.532 -10.470 1.00 0.00 O ATOM 0 H ASN A 40 0.339 -2.266 -7.538 1.00 0.00 H new ATOM 0 HA ASN A 40 0.337 -2.258 -10.555 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.765 0.133 -10.161 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -0.545 -0.325 -9.090 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.347 0.275 -6.099 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.187 -0.251 -6.799 1.00 0.00 H new TER 525 ASN A 40 HETATM 526 AG AG A 41 1.303 0.321 0.759 1.00 0.00 AG HETATM 527 AG AG A 42 -1.956 -4.022 1.230 1.00 0.00 AG HETATM 528 AG AG A 43 3.408 -2.242 -0.327 1.00 0.00 AG HETATM 529 AG AG A 44 -0.403 0.537 -1.443 1.00 0.00 AG HETATM 530 AG AG A 45 -3.627 -2.859 3.211 1.00 0.00 AG HETATM 531 AG AG A 46 -3.317 -0.773 0.306 1.00 0.00 AG HETATM 532 AG AG A 47 0.545 -1.771 -0.175 1.00 0.00 AG