USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 227 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 HE2:sc= -11.3! C(o=-25!,f=-22!) USER MOD Set 1.2: A 7 CYS SG : rot 109:sc= -5.84! USER MOD Set 1.3: A 9 CYS SG : rot -67:sc= 0.612 USER MOD Set 1.4: A 11 CYS SG : rot -130:sc= -0.807 USER MOD Set 1.5: A 14 CYS SG : rot -103:sc= -2.71! USER MOD Set 1.6: A 20 CYS SG : rot 180:sc= 0 USER MOD Set 1.7: A 24 CYS SG : rot 180:sc= -2.65! USER MOD Set 1.8: A 26 CYS SG : rot -166:sc= 0.0831 USER MOD Set 1.9: A 30 CYS SG : rot 86:sc= 0.247 USER MOD Set 1.10: A 36 CYS SG : rot 154:sc= 0.16 USER MOD Set 1.11: A 38 CYS SG : rot 180:sc= -2.31! USER MOD Single : A 2 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.4!) USER MOD Single : A 8 GLN : amide:sc= -3.49! C(o=-3.5!,f=-3.7!) USER MOD Single : A 10 GLN : amide:sc= -0.127 K(o=-0.13,f=-1.4!) 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= -0.0294 X(o=-0.029,f=-0.017) USER MOD Single : A 17 ASN : amide:sc= -0.11 X(o=-0.11,f=-0.46) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -7.27! C(o=-7.3!,f=-5.6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -18:sc= 0.381 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= -2.09! C(o=-2.1!,f=-7.5!) USER MOD Single : A 32 SER OG : rot 180:sc= -0.237 USER MOD Single : A 35 LYS NZ :NH3+ -146:sc= -0.0807 (180deg=-0.732) USER MOD Single : A 40 ASN : amide:sc= -1.06 K(o=-1.1,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 20 N ASN A 2 -1.024 11.305 -3.669 1.00 0.00 N ATOM 21 CA ASN A 2 -0.547 11.314 -2.256 1.00 0.00 C ATOM 22 C ASN A 2 0.134 9.984 -1.922 1.00 0.00 C ATOM 23 O ASN A 2 -0.005 9.461 -0.834 1.00 0.00 O ATOM 24 CB ASN A 2 -1.810 11.496 -1.413 1.00 0.00 C ATOM 25 CG ASN A 2 -2.104 12.988 -1.248 1.00 0.00 C ATOM 26 OD1 ASN A 2 -1.217 13.810 -1.361 1.00 0.00 O ATOM 27 ND2 ASN A 2 -3.323 13.374 -0.983 1.00 0.00 N ATOM 0 HA ASN A 2 0.183 12.102 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -2.654 10.999 -1.892 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.678 11.030 -0.436 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -3.531 14.366 -0.871 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -4.067 12.683 -0.888 1.00 0.00 H new ATOM 34 N GLU A 3 0.867 9.433 -2.849 1.00 0.00 N ATOM 35 CA GLU A 3 1.553 8.134 -2.581 1.00 0.00 C ATOM 36 C GLU A 3 3.035 8.367 -2.362 1.00 0.00 C ATOM 37 O GLU A 3 3.868 7.522 -2.621 1.00 0.00 O ATOM 38 CB GLU A 3 1.322 7.297 -3.837 1.00 0.00 C ATOM 39 CG GLU A 3 1.804 8.071 -5.065 1.00 0.00 C ATOM 40 CD GLU A 3 2.085 7.095 -6.208 1.00 0.00 C ATOM 41 OE1 GLU A 3 3.127 6.463 -6.178 1.00 0.00 O ATOM 42 OE2 GLU A 3 1.252 6.997 -7.095 1.00 0.00 O ATOM 0 H GLU A 3 1.022 9.823 -3.779 1.00 0.00 H new ATOM 0 HA GLU A 3 1.171 7.639 -1.688 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.856 6.350 -3.759 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.263 7.058 -3.938 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.049 8.796 -5.370 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.706 8.633 -4.823 1.00 0.00 H new ATOM 49 N GLY A 4 3.345 9.495 -1.837 1.00 0.00 N ATOM 50 CA GLY A 4 4.759 9.814 -1.522 1.00 0.00 C ATOM 51 C GLY A 4 4.938 9.460 -0.059 1.00 0.00 C ATOM 52 O GLY A 4 5.382 10.253 0.746 1.00 0.00 O ATOM 0 H GLY A 4 2.676 10.229 -1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.440 9.240 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.972 10.868 -1.700 1.00 0.00 H new ATOM 56 N HIS A 5 4.521 8.277 0.293 1.00 0.00 N ATOM 57 CA HIS A 5 4.584 7.860 1.715 1.00 0.00 C ATOM 58 C HIS A 5 5.249 6.499 1.883 1.00 0.00 C ATOM 59 O HIS A 5 5.681 5.873 0.937 1.00 0.00 O ATOM 60 CB HIS A 5 3.105 7.768 2.124 1.00 0.00 C ATOM 61 CG HIS A 5 2.372 6.695 1.321 1.00 0.00 C ATOM 62 ND1 HIS A 5 2.992 5.858 0.396 1.00 0.00 N ATOM 63 CD2 HIS A 5 1.054 6.294 1.325 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.052 5.016 -0.082 1.00 0.00 C ATOM 65 NE2 HIS A 5 0.865 5.242 0.453 1.00 0.00 N ATOM 0 H HIS A 5 4.139 7.581 -0.347 1.00 0.00 H new ATOM 0 HA HIS A 5 5.171 8.554 2.317 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.033 7.541 3.188 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.622 8.733 1.970 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.976 5.878 0.129 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.277 6.741 1.927 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.247 4.248 -0.816 1.00 0.00 H new ATOM 73 N GLU A 6 5.293 6.018 3.087 1.00 0.00 N ATOM 74 CA GLU A 6 5.859 4.672 3.311 1.00 0.00 C ATOM 75 C GLU A 6 4.699 3.695 3.212 1.00 0.00 C ATOM 76 O GLU A 6 3.681 3.872 3.851 1.00 0.00 O ATOM 77 CB GLU A 6 6.442 4.670 4.717 1.00 0.00 C ATOM 78 CG GLU A 6 7.707 5.532 4.753 1.00 0.00 C ATOM 79 CD GLU A 6 7.876 6.137 6.149 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.871 6.343 6.810 1.00 0.00 O ATOM 81 OE2 GLU A 6 9.007 6.383 6.533 1.00 0.00 O ATOM 0 H GLU A 6 4.962 6.499 3.923 1.00 0.00 H new ATOM 0 HA GLU A 6 6.634 4.401 2.594 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.708 5.054 5.426 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.676 3.650 5.022 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.578 4.928 4.499 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.641 6.325 4.008 1.00 0.00 H new ATOM 88 N CYS A 7 4.821 2.690 2.411 1.00 0.00 N ATOM 89 CA CYS A 7 3.696 1.728 2.270 1.00 0.00 C ATOM 90 C CYS A 7 3.114 1.417 3.645 1.00 0.00 C ATOM 91 O CYS A 7 3.740 0.780 4.468 1.00 0.00 O ATOM 92 CB CYS A 7 4.310 0.496 1.627 1.00 0.00 C ATOM 93 SG CYS A 7 3.000 -0.659 1.169 1.00 0.00 S ATOM 0 H CYS A 7 5.646 2.487 1.846 1.00 0.00 H new ATOM 0 HA CYS A 7 2.875 2.115 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.884 0.781 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.005 0.019 2.319 1.00 0.00 H new ATOM 0 HG CYS A 7 2.878 -0.685 -0.125 1.00 0.00 H new ATOM 98 N GLN A 8 1.926 1.887 3.909 1.00 0.00 N ATOM 99 CA GLN A 8 1.320 1.645 5.242 1.00 0.00 C ATOM 100 C GLN A 8 0.138 0.692 5.120 1.00 0.00 C ATOM 101 O GLN A 8 -0.850 0.806 5.817 1.00 0.00 O ATOM 102 CB GLN A 8 0.864 3.022 5.702 1.00 0.00 C ATOM 103 CG GLN A 8 0.076 2.887 6.998 1.00 0.00 C ATOM 104 CD GLN A 8 0.707 3.768 8.078 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.016 4.473 8.786 1.00 0.00 O ATOM 106 NE2 GLN A 8 2.003 3.755 8.235 1.00 0.00 N ATOM 0 H GLN A 8 1.353 2.426 3.260 1.00 0.00 H new ATOM 0 HA GLN A 8 2.014 1.185 5.945 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.727 3.671 5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.246 3.488 4.934 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.961 3.180 6.836 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.067 1.847 7.323 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.583 3.163 7.640 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.436 4.337 8.952 1.00 0.00 H new ATOM 115 N CYS A 9 0.233 -0.251 4.240 1.00 0.00 N ATOM 116 CA CYS A 9 -0.876 -1.218 4.074 1.00 0.00 C ATOM 117 C CYS A 9 -0.759 -2.312 5.141 1.00 0.00 C ATOM 118 O CYS A 9 0.321 -2.783 5.438 1.00 0.00 O ATOM 119 CB CYS A 9 -0.654 -1.774 2.676 1.00 0.00 C ATOM 120 SG CYS A 9 -1.138 -0.534 1.452 1.00 0.00 S ATOM 0 H CYS A 9 1.033 -0.396 3.625 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.869 -0.782 4.187 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.394 -2.043 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.237 -2.684 2.538 1.00 0.00 H new ATOM 0 HG CYS A 9 -2.424 -0.351 1.504 1.00 0.00 H new ATOM 125 N GLN A 10 -1.853 -2.713 5.728 1.00 0.00 N ATOM 126 CA GLN A 10 -1.783 -3.767 6.782 1.00 0.00 C ATOM 127 C GLN A 10 -1.907 -5.153 6.150 1.00 0.00 C ATOM 128 O GLN A 10 -2.272 -6.115 6.795 1.00 0.00 O ATOM 129 CB GLN A 10 -2.970 -3.487 7.702 1.00 0.00 C ATOM 130 CG GLN A 10 -2.524 -3.610 9.161 1.00 0.00 C ATOM 131 CD GLN A 10 -3.731 -3.946 10.039 1.00 0.00 C ATOM 132 OE1 GLN A 10 -4.596 -4.699 9.640 1.00 0.00 O ATOM 133 NE2 GLN A 10 -3.825 -3.412 11.226 1.00 0.00 N ATOM 0 H GLN A 10 -2.788 -2.359 5.526 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.837 -3.749 7.323 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.362 -2.488 7.513 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.777 -4.190 7.497 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.765 -4.387 9.256 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.069 -2.677 9.493 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.098 -2.780 11.560 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.626 -3.627 11.820 1.00 0.00 H new ATOM 142 N CYS A 11 -1.606 -5.255 4.888 1.00 0.00 N ATOM 143 CA CYS A 11 -1.696 -6.544 4.188 1.00 0.00 C ATOM 144 C CYS A 11 -0.464 -7.397 4.473 1.00 0.00 C ATOM 145 O CYS A 11 0.259 -7.189 5.425 1.00 0.00 O ATOM 146 CB CYS A 11 -1.710 -6.142 2.719 1.00 0.00 C ATOM 147 SG CYS A 11 -2.858 -4.767 2.445 1.00 0.00 S ATOM 0 H CYS A 11 -1.295 -4.476 4.307 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.563 -7.131 4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.707 -5.853 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.002 -6.995 2.106 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.645 -5.051 1.450 1.00 0.00 H new ATOM 152 N GLY A 12 -0.220 -8.340 3.622 1.00 0.00 N ATOM 153 CA GLY A 12 0.969 -9.216 3.770 1.00 0.00 C ATOM 154 C GLY A 12 1.911 -8.929 2.598 1.00 0.00 C ATOM 155 O GLY A 12 3.073 -9.280 2.615 1.00 0.00 O ATOM 0 H GLY A 12 -0.804 -8.548 2.812 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.470 -9.023 4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.673 -10.265 3.774 1.00 0.00 H new ATOM 159 N SER A 13 1.405 -8.278 1.578 1.00 0.00 N ATOM 160 CA SER A 13 2.249 -7.946 0.398 1.00 0.00 C ATOM 161 C SER A 13 3.025 -6.655 0.666 1.00 0.00 C ATOM 162 O SER A 13 4.122 -6.468 0.178 1.00 0.00 O ATOM 163 CB SER A 13 1.264 -7.751 -0.751 1.00 0.00 C ATOM 164 OG SER A 13 1.850 -8.218 -1.958 1.00 0.00 O ATOM 0 H SER A 13 0.437 -7.963 1.517 1.00 0.00 H new ATOM 0 HA SER A 13 2.981 -8.722 0.175 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.340 -8.293 -0.549 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.001 -6.697 -0.845 1.00 0.00 H new ATOM 0 HG SER A 13 1.218 -8.095 -2.697 1.00 0.00 H new ATOM 170 N CYS A 14 2.471 -5.766 1.446 1.00 0.00 N ATOM 171 CA CYS A 14 3.167 -4.510 1.754 1.00 0.00 C ATOM 172 C CYS A 14 4.033 -4.721 2.987 1.00 0.00 C ATOM 173 O CYS A 14 5.198 -4.377 3.021 1.00 0.00 O ATOM 174 CB CYS A 14 2.030 -3.537 2.040 1.00 0.00 C ATOM 175 SG CYS A 14 1.189 -3.136 0.486 1.00 0.00 S ATOM 0 H CYS A 14 1.555 -5.869 1.882 1.00 0.00 H new ATOM 0 HA CYS A 14 3.823 -4.152 0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.326 -3.978 2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.419 -2.630 2.502 1.00 0.00 H new ATOM 0 HG CYS A 14 1.557 -1.955 0.086 1.00 0.00 H new ATOM 180 N LYS A 15 3.464 -5.311 3.992 1.00 0.00 N ATOM 181 CA LYS A 15 4.229 -5.592 5.235 1.00 0.00 C ATOM 182 C LYS A 15 5.511 -6.361 4.896 1.00 0.00 C ATOM 183 O LYS A 15 6.444 -6.403 5.673 1.00 0.00 O ATOM 184 CB LYS A 15 3.282 -6.453 6.071 1.00 0.00 C ATOM 185 CG LYS A 15 2.089 -5.606 6.513 1.00 0.00 C ATOM 186 CD LYS A 15 1.373 -6.300 7.671 1.00 0.00 C ATOM 187 CE LYS A 15 2.205 -6.149 8.947 1.00 0.00 C ATOM 188 NZ LYS A 15 1.215 -6.179 10.060 1.00 0.00 N ATOM 0 H LYS A 15 2.491 -5.615 4.008 1.00 0.00 H new ATOM 0 HA LYS A 15 4.536 -4.689 5.762 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.940 -7.308 5.489 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.805 -6.849 6.942 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.426 -4.616 6.821 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.402 -5.464 5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.384 -5.865 7.815 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.226 -7.356 7.442 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.931 -6.957 9.043 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.767 -5.215 8.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.711 -6.081 10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.541 -5.395 9.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.700 -7.083 10.043 1.00 0.00 H new ATOM 202 N ASN A 16 5.563 -6.970 3.739 1.00 0.00 N ATOM 203 CA ASN A 16 6.785 -7.735 3.350 1.00 0.00 C ATOM 204 C ASN A 16 7.188 -7.400 1.909 1.00 0.00 C ATOM 205 O ASN A 16 8.170 -6.725 1.672 1.00 0.00 O ATOM 206 CB ASN A 16 6.385 -9.207 3.465 1.00 0.00 C ATOM 207 CG ASN A 16 6.307 -9.599 4.940 1.00 0.00 C ATOM 208 OD1 ASN A 16 7.289 -10.011 5.524 1.00 0.00 O ATOM 209 ND2 ASN A 16 5.170 -9.490 5.572 1.00 0.00 N ATOM 0 H ASN A 16 4.813 -6.970 3.048 1.00 0.00 H new ATOM 0 HA ASN A 16 7.640 -7.493 3.982 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.422 -9.372 2.982 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.112 -9.834 2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.106 -9.751 6.556 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.345 -9.144 5.082 1.00 0.00 H new ATOM 216 N ASN A 17 6.437 -7.864 0.946 1.00 0.00 N ATOM 217 CA ASN A 17 6.781 -7.568 -0.478 1.00 0.00 C ATOM 218 C ASN A 17 7.025 -6.072 -0.655 1.00 0.00 C ATOM 219 O ASN A 17 6.103 -5.288 -0.773 1.00 0.00 O ATOM 220 CB ASN A 17 5.561 -8.017 -1.284 1.00 0.00 C ATOM 221 CG ASN A 17 6.002 -8.998 -2.372 1.00 0.00 C ATOM 222 OD1 ASN A 17 6.821 -9.862 -2.132 1.00 0.00 O ATOM 223 ND2 ASN A 17 5.491 -8.900 -3.569 1.00 0.00 N ATOM 0 H ASN A 17 5.602 -8.434 1.082 1.00 0.00 H new ATOM 0 HA ASN A 17 7.688 -8.079 -0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.831 -8.490 -0.627 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.071 -7.154 -1.734 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.780 -9.549 -4.301 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.803 -8.175 -3.772 1.00 0.00 H new ATOM 230 N GLU A 18 8.265 -5.673 -0.672 1.00 0.00 N ATOM 231 CA GLU A 18 8.579 -4.229 -0.838 1.00 0.00 C ATOM 232 C GLU A 18 8.558 -3.852 -2.320 1.00 0.00 C ATOM 233 O GLU A 18 8.988 -2.782 -2.703 1.00 0.00 O ATOM 234 CB GLU A 18 9.986 -4.061 -0.265 1.00 0.00 C ATOM 235 CG GLU A 18 10.983 -4.835 -1.129 1.00 0.00 C ATOM 236 CD GLU A 18 12.408 -4.470 -0.712 1.00 0.00 C ATOM 237 OE1 GLU A 18 12.680 -3.288 -0.572 1.00 0.00 O ATOM 238 OE2 GLU A 18 13.204 -5.377 -0.537 1.00 0.00 O ATOM 0 H GLU A 18 9.075 -6.286 -0.578 1.00 0.00 H new ATOM 0 HA GLU A 18 7.854 -3.589 -0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.255 -3.005 -0.237 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.018 -4.425 0.762 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.823 -5.907 -1.016 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.829 -4.599 -2.182 1.00 0.00 H new ATOM 245 N GLN A 19 8.067 -4.723 -3.157 1.00 0.00 N ATOM 246 CA GLN A 19 8.030 -4.402 -4.615 1.00 0.00 C ATOM 247 C GLN A 19 7.056 -3.264 -4.880 1.00 0.00 C ATOM 248 O GLN A 19 7.152 -2.548 -5.858 1.00 0.00 O ATOM 249 CB GLN A 19 7.567 -5.688 -5.300 1.00 0.00 C ATOM 250 CG GLN A 19 8.784 -6.470 -5.797 1.00 0.00 C ATOM 251 CD GLN A 19 8.358 -7.420 -6.918 1.00 0.00 C ATOM 252 OE1 GLN A 19 8.637 -7.175 -8.075 1.00 0.00 O ATOM 253 NE2 GLN A 19 7.690 -8.501 -6.624 1.00 0.00 N ATOM 0 H GLN A 19 7.692 -5.636 -2.900 1.00 0.00 H new ATOM 0 HA GLN A 19 9.001 -4.076 -4.989 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.991 -6.296 -4.603 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.908 -5.450 -6.135 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.548 -5.782 -6.160 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.227 -7.034 -4.976 1.00 0.00 H new ATOM 0 HE21 GLN A 19 7.455 -8.707 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.402 -9.140 -7.365 1.00 0.00 H new ATOM 262 N CYS A 20 6.120 -3.114 -4.012 1.00 0.00 N ATOM 263 CA CYS A 20 5.101 -2.054 -4.153 1.00 0.00 C ATOM 264 C CYS A 20 5.001 -1.250 -2.857 1.00 0.00 C ATOM 265 O CYS A 20 4.048 -0.529 -2.632 1.00 0.00 O ATOM 266 CB CYS A 20 3.821 -2.838 -4.406 1.00 0.00 C ATOM 267 SG CYS A 20 3.225 -3.591 -2.865 1.00 0.00 S ATOM 0 H CYS A 20 6.011 -3.698 -3.183 1.00 0.00 H new ATOM 0 HA CYS A 20 5.321 -1.336 -4.943 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.057 -2.177 -4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.003 -3.613 -5.150 1.00 0.00 H new ATOM 0 HG CYS A 20 2.131 -4.253 -3.100 1.00 0.00 H new ATOM 272 N GLN A 21 5.964 -1.390 -1.992 1.00 0.00 N ATOM 273 CA GLN A 21 5.908 -0.656 -0.700 1.00 0.00 C ATOM 274 C GLN A 21 6.544 0.719 -0.816 1.00 0.00 C ATOM 275 O GLN A 21 7.027 1.275 0.151 1.00 0.00 O ATOM 276 CB GLN A 21 6.687 -1.520 0.278 1.00 0.00 C ATOM 277 CG GLN A 21 8.197 -1.347 0.071 1.00 0.00 C ATOM 278 CD GLN A 21 8.940 -1.893 1.292 1.00 0.00 C ATOM 279 OE1 GLN A 21 9.943 -1.345 1.704 1.00 0.00 O ATOM 280 NE2 GLN A 21 8.487 -2.960 1.893 1.00 0.00 N ATOM 0 H GLN A 21 6.786 -1.980 -2.123 1.00 0.00 H new ATOM 0 HA GLN A 21 4.880 -0.489 -0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.422 -1.250 1.300 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.414 -2.567 0.144 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.515 -1.874 -0.828 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.438 -0.294 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.645 -3.421 1.548 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.975 -3.333 2.707 1.00 0.00 H new ATOM 289 N LYS A 22 6.576 1.264 -1.983 1.00 0.00 N ATOM 290 CA LYS A 22 7.220 2.600 -2.133 1.00 0.00 C ATOM 291 C LYS A 22 6.462 3.536 -3.070 1.00 0.00 C ATOM 292 O LYS A 22 6.960 4.586 -3.426 1.00 0.00 O ATOM 293 CB LYS A 22 8.589 2.294 -2.715 1.00 0.00 C ATOM 294 CG LYS A 22 8.428 1.620 -4.079 1.00 0.00 C ATOM 295 CD LYS A 22 9.802 1.199 -4.603 1.00 0.00 C ATOM 296 CE LYS A 22 10.692 2.435 -4.753 1.00 0.00 C ATOM 297 NZ LYS A 22 11.755 2.026 -5.712 1.00 0.00 N ATOM 0 H LYS A 22 6.193 0.858 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 22 7.249 3.118 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.165 3.213 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.145 1.643 -2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.777 0.750 -3.992 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.953 2.305 -4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 22 10.262 0.488 -3.917 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.698 0.694 -5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.126 3.286 -5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.118 2.734 -3.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.407 2.821 -5.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 12.281 1.218 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.320 1.753 -6.616 1.00 0.00 H new ATOM 311 N SER A 23 5.282 3.198 -3.483 1.00 0.00 N ATOM 312 CA SER A 23 4.573 4.140 -4.406 1.00 0.00 C ATOM 313 C SER A 23 3.058 3.932 -4.474 1.00 0.00 C ATOM 314 O SER A 23 2.491 3.856 -5.545 1.00 0.00 O ATOM 315 CB SER A 23 5.195 3.887 -5.776 1.00 0.00 C ATOM 316 OG SER A 23 6.558 4.290 -5.756 1.00 0.00 O ATOM 0 H SER A 23 4.783 2.343 -3.238 1.00 0.00 H new ATOM 0 HA SER A 23 4.692 5.163 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.120 2.830 -6.032 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.652 4.440 -6.542 1.00 0.00 H new ATOM 0 HG SER A 23 6.710 4.891 -4.997 1.00 0.00 H new ATOM 322 N CYS A 24 2.385 3.883 -3.366 1.00 0.00 N ATOM 323 CA CYS A 24 0.927 3.735 -3.414 1.00 0.00 C ATOM 324 C CYS A 24 0.229 4.967 -2.846 1.00 0.00 C ATOM 325 O CYS A 24 0.733 5.636 -1.982 1.00 0.00 O ATOM 326 CB CYS A 24 0.594 2.499 -2.600 1.00 0.00 C ATOM 327 SG CYS A 24 1.762 2.105 -1.282 1.00 0.00 S ATOM 0 H CYS A 24 2.789 3.940 -2.431 1.00 0.00 H new ATOM 0 HA CYS A 24 0.580 3.633 -4.442 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.395 2.630 -2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.532 1.645 -3.275 1.00 0.00 H new ATOM 0 HG CYS A 24 1.369 1.033 -0.660 1.00 0.00 H new ATOM 332 N SER A 25 -0.937 5.280 -3.325 1.00 0.00 N ATOM 333 CA SER A 25 -1.646 6.469 -2.780 1.00 0.00 C ATOM 334 C SER A 25 -2.432 6.048 -1.548 1.00 0.00 C ATOM 335 O SER A 25 -3.262 6.777 -1.042 1.00 0.00 O ATOM 336 CB SER A 25 -2.578 6.938 -3.895 1.00 0.00 C ATOM 337 OG SER A 25 -3.877 6.401 -3.677 1.00 0.00 O ATOM 0 H SER A 25 -1.427 4.773 -4.062 1.00 0.00 H new ATOM 0 HA SER A 25 -0.969 7.269 -2.482 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.621 8.027 -3.915 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.196 6.616 -4.864 1.00 0.00 H new ATOM 0 HG SER A 25 -4.479 6.701 -4.390 1.00 0.00 H new ATOM 343 N CYS A 26 -2.161 4.875 -1.054 1.00 0.00 N ATOM 344 CA CYS A 26 -2.856 4.392 0.141 1.00 0.00 C ATOM 345 C CYS A 26 -2.671 5.380 1.291 1.00 0.00 C ATOM 346 O CYS A 26 -1.584 5.515 1.816 1.00 0.00 O ATOM 347 CB CYS A 26 -2.135 3.089 0.439 1.00 0.00 C ATOM 348 SG CYS A 26 -2.632 1.831 -0.759 1.00 0.00 S ATOM 0 H CYS A 26 -1.474 4.229 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.931 4.273 0.007 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.056 3.241 0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.369 2.755 1.450 1.00 0.00 H new ATOM 0 HG CYS A 26 -2.257 0.659 -0.339 1.00 0.00 H new ATOM 353 N PRO A 27 -3.738 6.026 1.665 1.00 0.00 N ATOM 354 CA PRO A 27 -3.668 6.987 2.784 1.00 0.00 C ATOM 355 C PRO A 27 -3.374 6.203 4.041 1.00 0.00 C ATOM 356 O PRO A 27 -4.261 5.622 4.611 1.00 0.00 O ATOM 357 CB PRO A 27 -5.053 7.626 2.807 1.00 0.00 C ATOM 358 CG PRO A 27 -5.939 6.621 2.144 1.00 0.00 C ATOM 359 CD PRO A 27 -5.091 5.924 1.110 1.00 0.00 C ATOM 0 HA PRO A 27 -2.895 7.750 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.379 7.831 3.827 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.061 8.576 2.273 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.330 5.908 2.870 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.797 7.106 1.680 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.394 4.886 0.974 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.165 6.408 0.136 1.00 0.00 H new ATOM 367 N THR A 28 -2.110 6.163 4.407 1.00 0.00 N ATOM 368 CA THR A 28 -1.621 5.368 5.575 1.00 0.00 C ATOM 369 C THR A 28 -2.699 5.170 6.613 1.00 0.00 C ATOM 370 O THR A 28 -2.723 5.704 7.704 1.00 0.00 O ATOM 371 CB THR A 28 -0.416 6.133 6.106 1.00 0.00 C ATOM 372 OG1 THR A 28 -0.767 7.496 6.305 1.00 0.00 O ATOM 373 CG2 THR A 28 0.708 6.029 5.074 1.00 0.00 C ATOM 0 H THR A 28 -1.372 6.672 3.920 1.00 0.00 H new ATOM 0 HA THR A 28 -1.340 4.354 5.289 1.00 0.00 H new ATOM 0 HB THR A 28 -0.089 5.714 7.058 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.009 7.987 6.648 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.583 6.570 5.433 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.967 4.981 4.922 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.376 6.461 4.130 1.00 0.00 H new ATOM 381 N GLY A 29 -3.567 4.345 6.187 1.00 0.00 N ATOM 382 CA GLY A 29 -4.750 3.897 6.942 1.00 0.00 C ATOM 383 C GLY A 29 -5.265 2.611 6.271 1.00 0.00 C ATOM 384 O GLY A 29 -6.020 1.860 6.856 1.00 0.00 O ATOM 0 H GLY A 29 -3.505 3.920 5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.492 3.709 7.984 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.522 4.667 6.939 1.00 0.00 H new ATOM 388 N CYS A 30 -4.869 2.352 5.026 1.00 0.00 N ATOM 389 CA CYS A 30 -5.349 1.130 4.327 1.00 0.00 C ATOM 390 C CYS A 30 -5.383 -0.067 5.278 1.00 0.00 C ATOM 391 O CYS A 30 -4.382 -0.451 5.851 1.00 0.00 O ATOM 392 CB CYS A 30 -4.327 0.914 3.214 1.00 0.00 C ATOM 393 SG CYS A 30 -4.981 -0.264 2.007 1.00 0.00 S ATOM 0 H CYS A 30 -4.238 2.941 4.483 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.365 1.238 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.101 1.862 2.726 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.393 0.540 3.632 1.00 0.00 H new ATOM 0 HG CYS A 30 -5.700 0.369 1.128 1.00 0.00 H new ATOM 398 N ASN A 31 -6.531 -0.661 5.443 1.00 0.00 N ATOM 399 CA ASN A 31 -6.644 -1.839 6.350 1.00 0.00 C ATOM 400 C ASN A 31 -7.627 -2.859 5.769 1.00 0.00 C ATOM 401 O ASN A 31 -8.221 -3.641 6.484 1.00 0.00 O ATOM 402 CB ASN A 31 -7.172 -1.273 7.670 1.00 0.00 C ATOM 403 CG ASN A 31 -6.001 -0.777 8.518 1.00 0.00 C ATOM 404 OD1 ASN A 31 -4.868 -1.152 8.291 1.00 0.00 O ATOM 405 ND2 ASN A 31 -6.227 0.059 9.496 1.00 0.00 N ATOM 0 H ASN A 31 -7.400 -0.381 4.988 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.693 -2.355 6.481 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.866 -0.455 7.475 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -7.727 -2.040 8.211 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.453 0.396 10.068 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.178 0.375 9.688 1.00 0.00 H new ATOM 412 N SER A 32 -7.806 -2.855 4.475 1.00 0.00 N ATOM 413 CA SER A 32 -8.752 -3.823 3.848 1.00 0.00 C ATOM 414 C SER A 32 -8.093 -4.509 2.647 1.00 0.00 C ATOM 415 O SER A 32 -7.029 -4.121 2.207 1.00 0.00 O ATOM 416 CB SER A 32 -9.941 -2.976 3.395 1.00 0.00 C ATOM 417 OG SER A 32 -10.725 -3.722 2.472 1.00 0.00 O ATOM 0 H SER A 32 -7.338 -2.223 3.825 1.00 0.00 H new ATOM 0 HA SER A 32 -9.051 -4.612 4.538 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.546 -2.689 4.255 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.590 -2.055 2.930 1.00 0.00 H new ATOM 0 HG SER A 32 -11.489 -3.182 2.181 1.00 0.00 H new ATOM 423 N ASP A 33 -8.718 -5.524 2.113 1.00 0.00 N ATOM 424 CA ASP A 33 -8.126 -6.235 0.940 1.00 0.00 C ATOM 425 C ASP A 33 -8.689 -5.662 -0.365 1.00 0.00 C ATOM 426 O ASP A 33 -7.995 -5.549 -1.355 1.00 0.00 O ATOM 427 CB ASP A 33 -8.542 -7.697 1.106 1.00 0.00 C ATOM 428 CG ASP A 33 -7.811 -8.304 2.304 1.00 0.00 C ATOM 429 OD1 ASP A 33 -8.182 -7.990 3.423 1.00 0.00 O ATOM 430 OD2 ASP A 33 -6.891 -9.075 2.082 1.00 0.00 O ATOM 0 H ASP A 33 -9.612 -5.892 2.437 1.00 0.00 H new ATOM 0 HA ASP A 33 -7.043 -6.124 0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.620 -7.765 1.252 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -8.307 -8.258 0.201 1.00 0.00 H new ATOM 435 N ASP A 34 -9.941 -5.286 -0.369 1.00 0.00 N ATOM 436 CA ASP A 34 -10.545 -4.706 -1.602 1.00 0.00 C ATOM 437 C ASP A 34 -10.395 -3.201 -1.585 1.00 0.00 C ATOM 438 O ASP A 34 -11.145 -2.462 -2.191 1.00 0.00 O ATOM 439 CB ASP A 34 -12.015 -5.128 -1.591 1.00 0.00 C ATOM 440 CG ASP A 34 -12.531 -5.228 -3.026 1.00 0.00 C ATOM 441 OD1 ASP A 34 -11.822 -4.798 -3.922 1.00 0.00 O ATOM 442 OD2 ASP A 34 -13.626 -5.734 -3.207 1.00 0.00 O ATOM 0 H ASP A 34 -10.571 -5.356 0.430 1.00 0.00 H new ATOM 0 HA ASP A 34 -10.055 -5.060 -2.509 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.124 -6.088 -1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.607 -4.405 -1.031 1.00 0.00 H new ATOM 447 N LYS A 35 -9.390 -2.770 -0.923 1.00 0.00 N ATOM 448 CA LYS A 35 -9.076 -1.330 -0.854 1.00 0.00 C ATOM 449 C LYS A 35 -7.591 -1.211 -1.086 1.00 0.00 C ATOM 450 O LYS A 35 -6.917 -0.333 -0.586 1.00 0.00 O ATOM 451 CB LYS A 35 -9.467 -0.879 0.554 1.00 0.00 C ATOM 452 CG LYS A 35 -9.883 0.592 0.526 1.00 0.00 C ATOM 453 CD LYS A 35 -10.996 0.825 1.547 1.00 0.00 C ATOM 454 CE LYS A 35 -12.269 1.270 0.825 1.00 0.00 C ATOM 455 NZ LYS A 35 -11.936 2.603 0.249 1.00 0.00 N ATOM 0 H LYS A 35 -8.746 -3.369 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.601 -0.717 -1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.287 -1.492 0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -8.629 -1.017 1.237 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.027 1.228 0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.227 0.865 -0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -11.185 -0.090 2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.690 1.584 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.549 0.562 0.046 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.111 1.336 1.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.782 3.207 0.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -11.185 3.048 0.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.608 2.486 -0.731 1.00 0.00 H new ATOM 469 N CYS A 36 -7.092 -2.129 -1.849 1.00 0.00 N ATOM 470 CA CYS A 36 -5.656 -2.155 -2.156 1.00 0.00 C ATOM 471 C CYS A 36 -5.440 -2.509 -3.601 1.00 0.00 C ATOM 472 O CYS A 36 -5.040 -3.609 -3.926 1.00 0.00 O ATOM 473 CB CYS A 36 -5.094 -3.257 -1.310 1.00 0.00 C ATOM 474 SG CYS A 36 -3.382 -2.860 -0.889 1.00 0.00 S ATOM 0 H CYS A 36 -7.635 -2.877 -2.280 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.190 -1.188 -1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.687 -3.375 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.140 -4.205 -1.847 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.064 -3.442 0.229 1.00 0.00 H new ATOM 479 N PRO A 37 -5.663 -1.552 -4.415 1.00 0.00 N ATOM 480 CA PRO A 37 -5.443 -1.715 -5.838 1.00 0.00 C ATOM 481 C PRO A 37 -3.991 -1.345 -6.114 1.00 0.00 C ATOM 482 O PRO A 37 -3.666 -0.621 -7.036 1.00 0.00 O ATOM 483 CB PRO A 37 -6.476 -0.765 -6.448 1.00 0.00 C ATOM 484 CG PRO A 37 -6.809 0.228 -5.363 1.00 0.00 C ATOM 485 CD PRO A 37 -6.139 -0.217 -4.095 1.00 0.00 C ATOM 0 HA PRO A 37 -5.572 -2.716 -6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.074 -0.263 -7.328 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.365 -1.307 -6.769 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.468 1.225 -5.643 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.888 0.288 -5.221 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.319 0.446 -3.820 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.835 -0.229 -3.256 1.00 0.00 H new ATOM 493 N CYS A 38 -3.118 -1.855 -5.270 1.00 0.00 N ATOM 494 CA CYS A 38 -1.650 -1.575 -5.394 1.00 0.00 C ATOM 495 C CYS A 38 -0.993 -2.504 -6.385 1.00 0.00 C ATOM 496 O CYS A 38 0.213 -2.615 -6.487 1.00 0.00 O ATOM 497 CB CYS A 38 -1.155 -1.873 -4.008 1.00 0.00 C ATOM 498 SG CYS A 38 0.219 -0.786 -3.564 1.00 0.00 S ATOM 0 H CYS A 38 -3.367 -2.462 -4.489 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.434 -0.566 -5.746 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.968 -1.748 -3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.835 -2.913 -3.948 1.00 0.00 H new ATOM 0 HG CYS A 38 0.623 -1.067 -2.361 1.00 0.00 H new ATOM 503 N GLY A 39 -1.802 -3.150 -7.099 1.00 0.00 N ATOM 504 CA GLY A 39 -1.332 -4.113 -8.134 1.00 0.00 C ATOM 505 C GLY A 39 -1.039 -3.365 -9.437 1.00 0.00 C ATOM 506 O GLY A 39 -1.256 -3.876 -10.518 1.00 0.00 O ATOM 0 H GLY A 39 -2.816 -3.068 -7.028 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.435 -4.625 -7.787 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.090 -4.878 -8.304 1.00 0.00 H new ATOM 510 N ASN A 40 -0.547 -2.158 -9.347 1.00 0.00 N ATOM 511 CA ASN A 40 -0.242 -1.385 -10.584 1.00 0.00 C ATOM 512 C ASN A 40 1.097 -1.840 -11.174 1.00 0.00 C ATOM 513 O ASN A 40 1.751 -1.026 -11.804 1.00 0.00 O ATOM 514 CB ASN A 40 -0.160 0.072 -10.125 1.00 0.00 C ATOM 515 CG ASN A 40 1.009 0.235 -9.152 1.00 0.00 C ATOM 516 OD1 ASN A 40 2.123 0.493 -9.561 1.00 0.00 O ATOM 517 ND2 ASN A 40 0.801 0.094 -7.870 1.00 0.00 N ATOM 518 OXT ASN A 40 1.443 -2.994 -10.986 1.00 0.00 O ATOM 0 H ASN A 40 -0.344 -1.675 -8.472 1.00 0.00 H new ATOM 0 HA ASN A 40 -0.994 -1.527 -11.360 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -0.026 0.728 -10.985 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -1.092 0.366 -9.643 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.574 0.201 -7.213 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.134 -0.123 -7.526 1.00 0.00 H new