USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 Single : A 2 THR OG1 : rot -26:sc= 0.185 USER MOD Single : A 5 ASN : amide:sc= 0.00278 K(o=0.0028,f=-2.5!) USER MOD Single : A 9 THR OG1 : rot 121:sc= 1.28 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -140:sc= 0.136 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.216 F(o=-0.78,f=-0.22) USER MOD Single : A 25 LYS NZ :NH3+ -152:sc= 1.31 (180deg=0.9) USER MOD Single : A 26 ASN : amide:sc= 1.19 K(o=1.2,f=-0.013) USER MOD Single : A 27 LYS NZ :NH3+ 157:sc= 1.13 (180deg=0.635) USER MOD Single : A 29 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.3) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -42:sc= 1.23 USER MOD Single : A 45 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00106) USER MOD Single : A 46 ASN : amide:sc= -1.35! C(o=-1.4!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.193 10.265 2.375 1.00 0.00 N ATOM 26 CA THR A 2 8.416 9.250 1.781 1.00 0.00 C ATOM 27 C THR A 2 7.684 9.773 0.562 1.00 0.00 C ATOM 28 O THR A 2 7.385 10.980 0.456 1.00 0.00 O ATOM 29 CB THR A 2 7.412 8.676 2.790 1.00 0.00 C ATOM 30 OG1 THR A 2 6.668 9.746 3.411 1.00 0.00 O ATOM 31 CG2 THR A 2 8.134 7.864 3.847 1.00 0.00 C ATOM 0 HA THR A 2 9.091 8.454 1.465 1.00 0.00 H new ATOM 0 HB THR A 2 6.719 8.023 2.260 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.202 10.568 3.395 1.00 0.00 H new ATOM 0 HG21 THR A 2 7.409 7.463 4.556 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.670 7.042 3.372 1.00 0.00 H new ATOM 0 HG23 THR A 2 8.843 8.502 4.375 1.00 0.00 H new ATOM 39 N CYS A 3 7.449 8.898 -0.350 1.00 0.00 N ATOM 40 CA CYS A 3 6.671 9.180 -1.522 1.00 0.00 C ATOM 41 C CYS A 3 5.516 8.217 -1.478 1.00 0.00 C ATOM 42 O CYS A 3 5.686 7.082 -1.007 1.00 0.00 O ATOM 43 CB CYS A 3 7.501 8.959 -2.786 1.00 0.00 C ATOM 44 SG CYS A 3 9.057 9.895 -2.843 1.00 0.00 S ATOM 0 H CYS A 3 7.797 7.940 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 3 6.335 10.217 -1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.728 7.897 -2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.898 9.229 -3.653 1.00 0.00 H new ATOM 49 N GLU A 4 4.359 8.624 -1.908 1.00 0.00 N ATOM 50 CA GLU A 4 3.211 7.777 -1.774 1.00 0.00 C ATOM 51 C GLU A 4 2.257 7.978 -2.932 1.00 0.00 C ATOM 52 O GLU A 4 1.820 9.102 -3.207 1.00 0.00 O ATOM 53 CB GLU A 4 2.541 8.091 -0.449 1.00 0.00 C ATOM 54 CG GLU A 4 1.435 7.157 -0.051 1.00 0.00 C ATOM 55 CD GLU A 4 0.951 7.477 1.321 1.00 0.00 C ATOM 56 OE1 GLU A 4 1.727 7.310 2.276 1.00 0.00 O ATOM 57 OE2 GLU A 4 -0.202 7.903 1.483 1.00 0.00 O ATOM 0 H GLU A 4 4.185 9.527 -2.350 1.00 0.00 H new ATOM 0 HA GLU A 4 3.515 6.730 -1.790 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.300 8.083 0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.140 9.104 -0.495 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.612 7.235 -0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.790 6.127 -0.087 1.00 0.00 H new ATOM 64 N ASN A 5 1.942 6.901 -3.595 1.00 0.00 N ATOM 65 CA ASN A 5 1.058 6.916 -4.739 1.00 0.00 C ATOM 66 C ASN A 5 0.124 5.714 -4.632 1.00 0.00 C ATOM 67 O ASN A 5 0.362 4.815 -3.796 1.00 0.00 O ATOM 68 CB ASN A 5 1.900 6.852 -6.038 1.00 0.00 C ATOM 69 CG ASN A 5 1.087 6.951 -7.327 1.00 0.00 C ATOM 70 OD1 ASN A 5 0.023 7.573 -7.370 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.584 6.357 -8.376 1.00 0.00 N ATOM 0 H ASN A 5 2.294 5.973 -3.357 1.00 0.00 H new ATOM 0 HA ASN A 5 0.466 7.831 -4.764 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.631 7.660 -6.022 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.459 5.916 -6.047 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.090 6.398 -9.267 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.467 5.851 -8.305 1.00 0.00 H new ATOM 78 N LEU A 6 -0.932 5.713 -5.422 1.00 0.00 N ATOM 79 CA LEU A 6 -1.884 4.623 -5.462 1.00 0.00 C ATOM 80 C LEU A 6 -1.241 3.338 -5.934 1.00 0.00 C ATOM 81 O LEU A 6 -0.333 3.341 -6.784 1.00 0.00 O ATOM 82 CB LEU A 6 -3.074 4.960 -6.371 1.00 0.00 C ATOM 83 CG LEU A 6 -4.138 5.890 -5.795 1.00 0.00 C ATOM 84 CD1 LEU A 6 -5.110 6.304 -6.876 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.903 5.176 -4.702 1.00 0.00 C ATOM 0 H LEU A 6 -1.154 6.477 -6.060 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.242 4.480 -4.442 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.687 5.411 -7.284 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.558 4.026 -6.657 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.644 6.773 -5.390 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.864 6.967 -6.453 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.573 6.825 -7.669 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.595 5.419 -7.288 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.662 5.843 -4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.384 4.289 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.215 4.880 -3.910 1.00 0.00 H new ATOM 97 N ALA A 7 -1.679 2.257 -5.361 1.00 0.00 N ATOM 98 CA ALA A 7 -1.241 0.959 -5.765 1.00 0.00 C ATOM 99 C ALA A 7 -1.930 0.594 -7.072 1.00 0.00 C ATOM 100 O ALA A 7 -3.165 0.656 -7.176 1.00 0.00 O ATOM 101 CB ALA A 7 -1.555 -0.053 -4.684 1.00 0.00 C ATOM 0 H ALA A 7 -2.354 2.253 -4.596 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.162 0.959 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.218 -1.040 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.043 0.227 -3.763 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.631 -0.076 -4.509 1.00 0.00 H new ATOM 107 N ASP A 8 -1.150 0.276 -8.063 1.00 0.00 N ATOM 108 CA ASP A 8 -1.663 -0.071 -9.381 1.00 0.00 C ATOM 109 C ASP A 8 -1.677 -1.571 -9.553 1.00 0.00 C ATOM 110 O ASP A 8 -2.616 -2.142 -10.135 1.00 0.00 O ATOM 111 CB ASP A 8 -0.799 0.567 -10.461 1.00 0.00 C ATOM 112 CG ASP A 8 -1.235 0.227 -11.867 1.00 0.00 C ATOM 113 OD1 ASP A 8 -2.066 0.952 -12.433 1.00 0.00 O ATOM 114 OD2 ASP A 8 -0.728 -0.758 -12.446 1.00 0.00 O ATOM 0 H ASP A 8 -0.133 0.246 -7.992 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.682 0.305 -9.473 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.817 1.650 -10.336 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.234 0.248 -10.323 1.00 0.00 H new ATOM 119 N THR A 9 -0.655 -2.214 -9.012 1.00 0.00 N ATOM 120 CA THR A 9 -0.514 -3.639 -9.081 1.00 0.00 C ATOM 121 C THR A 9 -1.590 -4.301 -8.224 1.00 0.00 C ATOM 122 O THR A 9 -2.130 -5.353 -8.582 1.00 0.00 O ATOM 123 CB THR A 9 0.876 -4.029 -8.566 1.00 0.00 C ATOM 124 OG1 THR A 9 1.869 -3.251 -9.264 1.00 0.00 O ATOM 125 CG2 THR A 9 1.148 -5.496 -8.793 1.00 0.00 C ATOM 0 H THR A 9 0.101 -1.747 -8.511 1.00 0.00 H new ATOM 0 HA THR A 9 -0.627 -3.973 -10.112 1.00 0.00 H new ATOM 0 HB THR A 9 0.918 -3.833 -7.495 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.392 -2.732 -8.618 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.141 -5.744 -8.418 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.402 -6.090 -8.266 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.098 -5.715 -9.860 1.00 0.00 H new ATOM 133 N TYR A 10 -1.918 -3.663 -7.120 1.00 0.00 N ATOM 134 CA TYR A 10 -2.962 -4.136 -6.268 1.00 0.00 C ATOM 135 C TYR A 10 -4.279 -3.854 -6.950 1.00 0.00 C ATOM 136 O TYR A 10 -4.593 -2.701 -7.274 1.00 0.00 O ATOM 137 CB TYR A 10 -2.908 -3.454 -4.906 1.00 0.00 C ATOM 138 CG TYR A 10 -3.896 -4.010 -3.911 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.073 -3.345 -3.617 1.00 0.00 C ATOM 140 CD2 TYR A 10 -3.645 -5.205 -3.273 1.00 0.00 C ATOM 141 CE1 TYR A 10 -5.971 -3.859 -2.710 1.00 0.00 C ATOM 142 CE2 TYR A 10 -4.531 -5.728 -2.368 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.693 -5.054 -2.086 1.00 0.00 C ATOM 144 OH TYR A 10 -6.579 -5.581 -1.180 1.00 0.00 O ATOM 0 H TYR A 10 -1.465 -2.808 -6.799 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.845 -5.206 -6.097 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.901 -3.553 -4.499 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.096 -2.388 -5.035 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.290 -2.408 -4.107 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.732 -5.740 -3.490 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.886 -3.329 -2.490 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.316 -6.666 -1.879 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.229 -6.429 -0.835 1.00 0.00 H new ATOM 154 N LYS A 11 -5.023 -4.880 -7.182 1.00 0.00 N ATOM 155 CA LYS A 11 -6.248 -4.766 -7.902 1.00 0.00 C ATOM 156 C LYS A 11 -7.445 -5.044 -7.001 1.00 0.00 C ATOM 157 O LYS A 11 -7.538 -6.104 -6.363 1.00 0.00 O ATOM 158 CB LYS A 11 -6.209 -5.679 -9.138 1.00 0.00 C ATOM 159 CG LYS A 11 -5.913 -7.144 -8.827 1.00 0.00 C ATOM 160 CD LYS A 11 -5.724 -7.976 -10.084 1.00 0.00 C ATOM 161 CE LYS A 11 -4.469 -7.574 -10.844 1.00 0.00 C ATOM 162 NZ LYS A 11 -4.258 -8.413 -12.037 1.00 0.00 N ATOM 0 H LYS A 11 -4.799 -5.827 -6.877 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.367 -3.741 -8.252 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.168 -5.615 -9.653 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.452 -5.306 -9.827 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.014 -7.208 -8.214 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.731 -7.560 -8.239 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.664 -9.031 -9.816 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.594 -7.860 -10.731 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.545 -6.529 -11.144 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.604 -7.655 -10.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.393 -8.108 -12.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.160 -9.408 -11.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.072 -8.317 -12.678 1.00 0.00 H new ATOM 176 N GLY A 12 -8.315 -4.077 -6.915 1.00 0.00 N ATOM 177 CA GLY A 12 -9.501 -4.209 -6.125 1.00 0.00 C ATOM 178 C GLY A 12 -9.571 -3.164 -5.029 1.00 0.00 C ATOM 179 O GLY A 12 -8.568 -2.480 -4.749 1.00 0.00 O ATOM 0 H GLY A 12 -8.220 -3.179 -7.390 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.377 -4.120 -6.768 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.532 -5.204 -5.680 1.00 0.00 H new ATOM 183 N PRO A 13 -10.741 -2.986 -4.406 1.00 0.00 N ATOM 184 CA PRO A 13 -10.904 -2.050 -3.306 1.00 0.00 C ATOM 185 C PRO A 13 -10.329 -2.621 -2.008 1.00 0.00 C ATOM 186 O PRO A 13 -10.449 -3.828 -1.726 1.00 0.00 O ATOM 187 CB PRO A 13 -12.421 -1.874 -3.202 1.00 0.00 C ATOM 188 CG PRO A 13 -12.996 -3.146 -3.734 1.00 0.00 C ATOM 189 CD PRO A 13 -12.005 -3.686 -4.736 1.00 0.00 C ATOM 0 HA PRO A 13 -10.379 -1.109 -3.472 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.729 -1.703 -2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.759 -1.015 -3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.161 -3.862 -2.929 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.963 -2.966 -4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.897 -4.767 -4.647 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.320 -3.480 -5.759 1.00 0.00 H new ATOM 197 N CYS A 14 -9.708 -1.785 -1.232 1.00 0.00 N ATOM 198 CA CYS A 14 -9.100 -2.219 -0.007 1.00 0.00 C ATOM 199 C CYS A 14 -10.046 -2.028 1.151 1.00 0.00 C ATOM 200 O CYS A 14 -10.455 -0.910 1.455 1.00 0.00 O ATOM 201 CB CYS A 14 -7.809 -1.470 0.253 1.00 0.00 C ATOM 202 SG CYS A 14 -6.993 -1.937 1.813 1.00 0.00 S ATOM 0 H CYS A 14 -9.608 -0.789 -1.427 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.871 -3.280 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.122 -1.650 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.017 -0.400 0.268 1.00 0.00 H new ATOM 207 N PHE A 15 -10.409 -3.114 1.775 1.00 0.00 N ATOM 208 CA PHE A 15 -11.282 -3.078 2.913 1.00 0.00 C ATOM 209 C PHE A 15 -10.444 -3.096 4.178 1.00 0.00 C ATOM 210 O PHE A 15 -10.651 -2.301 5.096 1.00 0.00 O ATOM 211 CB PHE A 15 -12.229 -4.279 2.894 1.00 0.00 C ATOM 212 CG PHE A 15 -13.031 -4.390 1.631 1.00 0.00 C ATOM 213 CD1 PHE A 15 -14.064 -3.509 1.374 1.00 0.00 C ATOM 214 CD2 PHE A 15 -12.747 -5.374 0.699 1.00 0.00 C ATOM 215 CE1 PHE A 15 -14.799 -3.604 0.215 1.00 0.00 C ATOM 216 CE2 PHE A 15 -13.481 -5.475 -0.463 1.00 0.00 C ATOM 217 CZ PHE A 15 -14.508 -4.587 -0.706 1.00 0.00 C ATOM 0 H PHE A 15 -10.107 -4.051 1.507 1.00 0.00 H new ATOM 0 HA PHE A 15 -11.881 -2.168 2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.648 -5.192 3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.910 -4.208 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -14.297 -2.736 2.092 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -11.942 -6.070 0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.604 -2.909 0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -13.253 -6.248 -1.182 1.00 0.00 H new ATOM 0 HZ PHE A 15 -15.083 -4.662 -1.617 1.00 0.00 H new ATOM 227 N THR A 16 -9.482 -3.980 4.202 1.00 0.00 N ATOM 228 CA THR A 16 -8.606 -4.136 5.326 1.00 0.00 C ATOM 229 C THR A 16 -7.215 -3.635 4.931 1.00 0.00 C ATOM 230 O THR A 16 -6.523 -4.278 4.126 1.00 0.00 O ATOM 231 CB THR A 16 -8.524 -5.616 5.703 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.859 -6.175 5.741 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.876 -5.793 7.061 1.00 0.00 C ATOM 0 H THR A 16 -9.285 -4.618 3.431 1.00 0.00 H new ATOM 0 HA THR A 16 -8.982 -3.568 6.177 1.00 0.00 H new ATOM 0 HB THR A 16 -7.919 -6.129 4.956 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.810 -7.124 5.981 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.829 -6.854 7.306 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.867 -5.381 7.039 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.465 -5.272 7.816 1.00 0.00 H new ATOM 241 N THR A 17 -6.815 -2.504 5.489 1.00 0.00 N ATOM 242 CA THR A 17 -5.562 -1.849 5.124 1.00 0.00 C ATOM 243 C THR A 17 -4.342 -2.757 5.332 1.00 0.00 C ATOM 244 O THR A 17 -3.407 -2.719 4.543 1.00 0.00 O ATOM 245 CB THR A 17 -5.372 -0.463 5.842 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.229 0.236 5.311 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.191 -0.628 7.339 1.00 0.00 C ATOM 0 H THR A 17 -7.346 -2.012 6.207 1.00 0.00 H new ATOM 0 HA THR A 17 -5.635 -1.648 4.055 1.00 0.00 H new ATOM 0 HB THR A 17 -6.277 0.115 5.657 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.745 0.674 6.042 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.063 0.351 7.800 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.070 -1.115 7.760 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.310 -1.239 7.534 1.00 0.00 H new ATOM 255 N GLY A 18 -4.391 -3.612 6.349 1.00 0.00 N ATOM 256 CA GLY A 18 -3.285 -4.500 6.636 1.00 0.00 C ATOM 257 C GLY A 18 -3.009 -5.481 5.512 1.00 0.00 C ATOM 258 O GLY A 18 -1.863 -5.858 5.274 1.00 0.00 O ATOM 0 H GLY A 18 -5.185 -3.704 6.983 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.389 -3.908 6.823 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.498 -5.053 7.551 1.00 0.00 H new ATOM 262 N SER A 19 -4.044 -5.851 4.791 1.00 0.00 N ATOM 263 CA SER A 19 -3.918 -6.804 3.722 1.00 0.00 C ATOM 264 C SER A 19 -3.206 -6.158 2.516 1.00 0.00 C ATOM 265 O SER A 19 -2.349 -6.782 1.871 1.00 0.00 O ATOM 266 CB SER A 19 -5.308 -7.309 3.359 1.00 0.00 C ATOM 267 OG SER A 19 -5.994 -7.713 4.546 1.00 0.00 O ATOM 0 H SER A 19 -4.991 -5.499 4.932 1.00 0.00 H new ATOM 0 HA SER A 19 -3.309 -7.652 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.870 -6.525 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.232 -8.148 2.667 1.00 0.00 H new ATOM 0 HG SER A 19 -6.889 -8.036 4.312 1.00 0.00 H new ATOM 273 N CYS A 20 -3.506 -4.893 2.273 1.00 0.00 N ATOM 274 CA CYS A 20 -2.895 -4.164 1.176 1.00 0.00 C ATOM 275 C CYS A 20 -1.491 -3.713 1.586 1.00 0.00 C ATOM 276 O CYS A 20 -0.569 -3.657 0.763 1.00 0.00 O ATOM 277 CB CYS A 20 -3.762 -2.973 0.787 1.00 0.00 C ATOM 278 SG CYS A 20 -3.211 -2.093 -0.695 1.00 0.00 S ATOM 0 H CYS A 20 -4.171 -4.349 2.823 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.813 -4.815 0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.783 -3.320 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.789 -2.272 1.621 1.00 0.00 H new ATOM 283 N ASP A 21 -1.332 -3.435 2.883 1.00 0.00 N ATOM 284 CA ASP A 21 -0.038 -3.092 3.478 1.00 0.00 C ATOM 285 C ASP A 21 0.925 -4.219 3.223 1.00 0.00 C ATOM 286 O ASP A 21 2.041 -4.012 2.767 1.00 0.00 O ATOM 287 CB ASP A 21 -0.204 -2.858 4.988 1.00 0.00 C ATOM 288 CG ASP A 21 1.090 -2.553 5.721 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.681 -1.496 5.495 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.495 -3.351 6.596 1.00 0.00 O ATOM 0 H ASP A 21 -2.101 -3.442 3.553 1.00 0.00 H new ATOM 0 HA ASP A 21 0.349 -2.177 3.030 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.898 -2.031 5.141 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.659 -3.743 5.433 1.00 0.00 H new ATOM 295 N ASP A 22 0.434 -5.425 3.445 1.00 0.00 N ATOM 296 CA ASP A 22 1.183 -6.654 3.201 1.00 0.00 C ATOM 297 C ASP A 22 1.599 -6.745 1.737 1.00 0.00 C ATOM 298 O ASP A 22 2.765 -7.014 1.433 1.00 0.00 O ATOM 299 CB ASP A 22 0.312 -7.854 3.556 1.00 0.00 C ATOM 300 CG ASP A 22 0.945 -9.190 3.234 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.648 -9.762 4.092 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.708 -9.711 2.139 1.00 0.00 O ATOM 0 H ASP A 22 -0.507 -5.585 3.804 1.00 0.00 H new ATOM 0 HA ASP A 22 2.080 -6.649 3.820 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.081 -7.820 4.621 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.635 -7.774 3.022 1.00 0.00 H new ATOM 307 N HIS A 23 0.656 -6.473 0.844 1.00 0.00 N ATOM 308 CA HIS A 23 0.902 -6.516 -0.597 1.00 0.00 C ATOM 309 C HIS A 23 1.998 -5.526 -0.994 1.00 0.00 C ATOM 310 O HIS A 23 2.993 -5.901 -1.601 1.00 0.00 O ATOM 311 CB HIS A 23 -0.405 -6.240 -1.387 1.00 0.00 C ATOM 312 CG HIS A 23 -0.255 -6.207 -2.899 1.00 0.00 C ATOM 313 ND1 HIS A 23 0.063 -5.172 -3.727 1.00 0.00 N flip ATOM 314 CD2 HIS A 23 -0.466 -7.291 -3.722 1.00 0.00 C flip ATOM 315 CE1 HIS A 23 0.046 -5.618 -5.048 1.00 0.00 C flip ATOM 316 NE2 HIS A 23 -0.280 -6.899 -4.988 1.00 0.00 N flip ATOM 0 H HIS A 23 -0.299 -6.217 1.094 1.00 0.00 H new ATOM 0 HA HIS A 23 1.247 -7.518 -0.851 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.136 -7.006 -1.127 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.814 -5.285 -1.058 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.735 -8.286 -3.401 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.255 -5.039 -5.935 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.377 -7.508 -5.800 1.00 0.00 H new ATOM 324 N CYS A 24 1.833 -4.286 -0.621 1.00 0.00 N ATOM 325 CA CYS A 24 2.788 -3.257 -0.981 1.00 0.00 C ATOM 326 C CYS A 24 4.186 -3.474 -0.394 1.00 0.00 C ATOM 327 O CYS A 24 5.176 -3.125 -1.023 1.00 0.00 O ATOM 328 CB CYS A 24 2.237 -1.858 -0.698 1.00 0.00 C ATOM 329 SG CYS A 24 0.847 -1.417 -1.802 1.00 0.00 S ATOM 0 H CYS A 24 1.044 -3.956 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 24 2.928 -3.340 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.905 -1.805 0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.036 -1.126 -0.815 1.00 0.00 H new ATOM 334 N LYS A 25 4.279 -4.082 0.774 1.00 0.00 N ATOM 335 CA LYS A 25 5.589 -4.343 1.378 1.00 0.00 C ATOM 336 C LYS A 25 6.245 -5.575 0.767 1.00 0.00 C ATOM 337 O LYS A 25 7.460 -5.626 0.617 1.00 0.00 O ATOM 338 CB LYS A 25 5.476 -4.534 2.882 1.00 0.00 C ATOM 339 CG LYS A 25 4.898 -3.343 3.614 1.00 0.00 C ATOM 340 CD LYS A 25 4.735 -3.608 5.102 1.00 0.00 C ATOM 341 CE LYS A 25 3.917 -4.872 5.362 1.00 0.00 C ATOM 342 NZ LYS A 25 3.591 -5.036 6.780 1.00 0.00 N ATOM 0 H LYS A 25 3.481 -4.403 1.323 1.00 0.00 H new ATOM 0 HA LYS A 25 6.209 -3.470 1.175 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.853 -5.406 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.465 -4.750 3.285 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.547 -2.480 3.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.929 -3.089 3.184 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.717 -3.708 5.564 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.247 -2.755 5.573 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.996 -4.833 4.781 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.475 -5.742 5.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.480 -6.047 6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.357 -4.640 7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.703 -4.538 6.992 1.00 0.00 H new ATOM 356 N ASN A 26 5.449 -6.567 0.424 1.00 0.00 N ATOM 357 CA ASN A 26 5.990 -7.814 -0.115 1.00 0.00 C ATOM 358 C ASN A 26 6.110 -7.783 -1.625 1.00 0.00 C ATOM 359 O ASN A 26 7.209 -7.893 -2.172 1.00 0.00 O ATOM 360 CB ASN A 26 5.181 -9.042 0.334 1.00 0.00 C ATOM 361 CG ASN A 26 5.332 -9.366 1.811 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.251 -10.089 2.210 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.430 -8.876 2.623 1.00 0.00 N ATOM 0 H ASN A 26 4.433 -6.543 0.505 1.00 0.00 H new ATOM 0 HA ASN A 26 6.994 -7.906 0.298 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.127 -8.872 0.114 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.493 -9.906 -0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.472 -9.088 3.620 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.685 -8.282 2.259 1.00 0.00 H new ATOM 370 N LYS A 27 4.996 -7.601 -2.293 1.00 0.00 N ATOM 371 CA LYS A 27 4.944 -7.592 -3.744 1.00 0.00 C ATOM 372 C LYS A 27 5.666 -6.383 -4.322 1.00 0.00 C ATOM 373 O LYS A 27 6.508 -6.519 -5.206 1.00 0.00 O ATOM 374 CB LYS A 27 3.478 -7.618 -4.233 1.00 0.00 C ATOM 375 CG LYS A 27 3.305 -7.349 -5.723 1.00 0.00 C ATOM 376 CD LYS A 27 3.954 -8.416 -6.579 1.00 0.00 C ATOM 377 CE LYS A 27 4.075 -7.949 -8.013 1.00 0.00 C ATOM 378 NZ LYS A 27 5.012 -6.798 -8.137 1.00 0.00 N ATOM 0 H LYS A 27 4.091 -7.454 -1.846 1.00 0.00 H new ATOM 0 HA LYS A 27 5.454 -8.489 -4.097 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.048 -8.592 -4.000 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.908 -6.876 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.242 -7.294 -5.959 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.737 -6.378 -5.967 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.942 -8.655 -6.184 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.364 -9.331 -6.538 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.424 -8.772 -8.636 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.092 -7.661 -8.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.375 -6.749 -9.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.510 -5.916 -7.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.806 -6.924 -7.478 1.00 0.00 H new ATOM 392 N GLU A 28 5.348 -5.222 -3.819 1.00 0.00 N ATOM 393 CA GLU A 28 5.897 -4.001 -4.374 1.00 0.00 C ATOM 394 C GLU A 28 7.199 -3.587 -3.705 1.00 0.00 C ATOM 395 O GLU A 28 7.880 -2.688 -4.188 1.00 0.00 O ATOM 396 CB GLU A 28 4.860 -2.885 -4.340 1.00 0.00 C ATOM 397 CG GLU A 28 3.617 -3.195 -5.164 1.00 0.00 C ATOM 398 CD GLU A 28 3.915 -3.334 -6.645 1.00 0.00 C ATOM 399 OE1 GLU A 28 4.492 -4.367 -7.074 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.550 -2.423 -7.421 1.00 0.00 O ATOM 0 H GLU A 28 4.716 -5.088 -3.030 1.00 0.00 H new ATOM 0 HA GLU A 28 6.148 -4.201 -5.416 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.566 -2.702 -3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.313 -1.965 -4.710 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.166 -4.118 -4.800 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.883 -2.403 -5.018 1.00 0.00 H new ATOM 407 N HIS A 29 7.528 -4.247 -2.584 1.00 0.00 N ATOM 408 CA HIS A 29 8.785 -4.011 -1.836 1.00 0.00 C ATOM 409 C HIS A 29 8.848 -2.540 -1.330 1.00 0.00 C ATOM 410 O HIS A 29 9.916 -1.956 -1.140 1.00 0.00 O ATOM 411 CB HIS A 29 10.008 -4.379 -2.741 1.00 0.00 C ATOM 412 CG HIS A 29 11.355 -4.365 -2.057 1.00 0.00 C ATOM 413 ND1 HIS A 29 12.303 -3.375 -2.239 1.00 0.00 N ATOM 414 CD2 HIS A 29 11.906 -5.253 -1.195 1.00 0.00 C ATOM 415 CE1 HIS A 29 13.373 -3.682 -1.504 1.00 0.00 C ATOM 416 NE2 HIS A 29 13.185 -4.819 -0.845 1.00 0.00 N ATOM 0 H HIS A 29 6.933 -4.962 -2.165 1.00 0.00 H new ATOM 0 HA HIS A 29 8.816 -4.651 -0.954 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.843 -5.373 -3.158 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.039 -3.683 -3.579 1.00 0.00 H new ATOM 0 HD2 HIS A 29 11.431 -6.154 -0.836 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.272 -3.086 -1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 29 13.840 -5.280 -0.213 1.00 0.00 H new ATOM 424 N LEU A 30 7.700 -1.971 -1.074 1.00 0.00 N ATOM 425 CA LEU A 30 7.625 -0.601 -0.623 1.00 0.00 C ATOM 426 C LEU A 30 7.740 -0.550 0.894 1.00 0.00 C ATOM 427 O LEU A 30 8.011 -1.567 1.536 1.00 0.00 O ATOM 428 CB LEU A 30 6.318 0.051 -1.094 1.00 0.00 C ATOM 429 CG LEU A 30 6.061 0.028 -2.606 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.761 0.727 -2.938 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.221 0.646 -3.383 1.00 0.00 C ATOM 0 H LEU A 30 6.797 -2.436 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 30 8.454 -0.040 -1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.486 -0.448 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.312 1.089 -0.760 1.00 0.00 H new ATOM 0 HG LEU A 30 5.981 -1.015 -2.911 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.598 0.699 -4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.937 0.222 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.810 1.764 -2.605 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.003 0.612 -4.450 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.355 1.682 -3.073 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.134 0.086 -3.181 1.00 0.00 H new ATOM 443 N ARG A 31 7.539 0.613 1.463 1.00 0.00 N ATOM 444 CA ARG A 31 7.656 0.791 2.893 1.00 0.00 C ATOM 445 C ARG A 31 6.446 0.202 3.592 1.00 0.00 C ATOM 446 O ARG A 31 6.585 -0.607 4.505 1.00 0.00 O ATOM 447 CB ARG A 31 7.815 2.281 3.228 1.00 0.00 C ATOM 448 CG ARG A 31 7.815 2.614 4.712 1.00 0.00 C ATOM 449 CD ARG A 31 7.987 4.103 4.918 1.00 0.00 C ATOM 450 NE ARG A 31 7.903 4.492 6.327 1.00 0.00 N ATOM 451 CZ ARG A 31 8.756 5.317 6.957 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.819 5.808 6.316 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.543 5.640 8.228 1.00 0.00 N ATOM 0 H ARG A 31 7.291 1.460 0.953 1.00 0.00 H new ATOM 0 HA ARG A 31 8.543 0.266 3.248 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.748 2.638 2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.007 2.833 2.748 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.881 2.283 5.166 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.620 2.076 5.212 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.952 4.412 4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.222 4.635 4.352 1.00 0.00 H new ATOM 0 HE ARG A 31 7.134 4.105 6.875 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.988 5.557 5.342 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.462 6.434 6.800 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.734 5.262 8.722 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.188 6.266 8.710 1.00 0.00 H new ATOM 467 N SER A 32 5.275 0.583 3.148 1.00 0.00 N ATOM 468 CA SER A 32 4.048 0.130 3.748 1.00 0.00 C ATOM 469 C SER A 32 2.875 0.503 2.860 1.00 0.00 C ATOM 470 O SER A 32 3.060 1.158 1.825 1.00 0.00 O ATOM 471 CB SER A 32 3.907 0.748 5.149 1.00 0.00 C ATOM 472 OG SER A 32 4.084 2.158 5.113 1.00 0.00 O ATOM 0 H SER A 32 5.147 1.217 2.359 1.00 0.00 H new ATOM 0 HA SER A 32 4.061 -0.955 3.851 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.923 0.513 5.555 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.642 0.304 5.820 1.00 0.00 H new ATOM 0 HG SER A 32 3.987 2.523 6.017 1.00 0.00 H new ATOM 478 N GLY A 33 1.700 0.089 3.237 1.00 0.00 N ATOM 479 CA GLY A 33 0.526 0.428 2.499 1.00 0.00 C ATOM 480 C GLY A 33 -0.538 0.929 3.421 1.00 0.00 C ATOM 481 O GLY A 33 -0.648 0.459 4.561 1.00 0.00 O ATOM 0 H GLY A 33 1.533 -0.490 4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.762 1.190 1.757 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.165 -0.445 1.956 1.00 0.00 H new ATOM 485 N ARG A 34 -1.273 1.908 2.994 1.00 0.00 N ATOM 486 CA ARG A 34 -2.349 2.415 3.784 1.00 0.00 C ATOM 487 C ARG A 34 -3.542 2.738 2.945 1.00 0.00 C ATOM 488 O ARG A 34 -3.487 3.548 2.002 1.00 0.00 O ATOM 489 CB ARG A 34 -1.936 3.583 4.684 1.00 0.00 C ATOM 490 CG ARG A 34 -1.191 4.707 4.001 1.00 0.00 C ATOM 491 CD ARG A 34 -0.876 5.787 5.004 1.00 0.00 C ATOM 492 NE ARG A 34 -0.036 6.842 4.457 1.00 0.00 N ATOM 493 CZ ARG A 34 0.410 7.896 5.143 1.00 0.00 C ATOM 494 NH1 ARG A 34 0.005 8.116 6.392 1.00 0.00 N ATOM 495 NH2 ARG A 34 1.239 8.727 4.565 1.00 0.00 N ATOM 0 H ARG A 34 -1.145 2.374 2.096 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.638 1.612 4.462 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -2.833 3.995 5.147 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.312 3.194 5.488 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.270 4.329 3.557 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.793 5.115 3.189 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.807 6.222 5.366 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.377 5.342 5.865 1.00 0.00 H new ATOM 0 HE ARG A 34 0.232 6.770 3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.653 7.475 6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.353 8.925 6.906 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.536 8.565 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.588 9.537 5.077 1.00 0.00 H new ATOM 509 N CYS A 35 -4.595 2.089 3.256 1.00 0.00 N ATOM 510 CA CYS A 35 -5.820 2.258 2.571 1.00 0.00 C ATOM 511 C CYS A 35 -6.579 3.382 3.211 1.00 0.00 C ATOM 512 O CYS A 35 -6.807 3.384 4.419 1.00 0.00 O ATOM 513 CB CYS A 35 -6.612 0.967 2.631 1.00 0.00 C ATOM 514 SG CYS A 35 -5.634 -0.470 2.104 1.00 0.00 S ATOM 0 H CYS A 35 -4.633 1.407 4.013 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.642 2.502 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.966 0.808 3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.494 1.055 1.997 1.00 0.00 H new ATOM 519 N ARG A 36 -6.915 4.360 2.422 1.00 0.00 N ATOM 520 CA ARG A 36 -7.672 5.490 2.893 1.00 0.00 C ATOM 521 C ARG A 36 -9.121 5.095 3.108 1.00 0.00 C ATOM 522 O ARG A 36 -9.526 3.977 2.757 1.00 0.00 O ATOM 523 CB ARG A 36 -7.558 6.639 1.902 1.00 0.00 C ATOM 524 CG ARG A 36 -6.196 7.319 1.899 1.00 0.00 C ATOM 525 CD ARG A 36 -6.013 8.196 3.132 1.00 0.00 C ATOM 526 NE ARG A 36 -6.931 9.347 3.111 1.00 0.00 N ATOM 527 CZ ARG A 36 -7.300 10.083 4.174 1.00 0.00 C ATOM 528 NH1 ARG A 36 -6.972 9.705 5.409 1.00 0.00 N ATOM 529 NH2 ARG A 36 -8.034 11.173 3.997 1.00 0.00 N ATOM 0 H ARG A 36 -6.673 4.400 1.432 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.267 5.822 3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -7.768 6.264 0.900 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.323 7.381 2.131 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.410 6.564 1.867 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.092 7.926 1.000 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.188 7.605 4.031 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.983 8.550 3.179 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.323 9.610 2.207 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.436 8.850 5.555 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.257 10.271 6.208 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.317 11.450 3.057 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.316 11.734 4.801 1.00 0.00 H new ATOM 543 N ASP A 37 -9.903 6.005 3.652 1.00 0.00 N ATOM 544 CA ASP A 37 -11.322 5.749 3.939 1.00 0.00 C ATOM 545 C ASP A 37 -12.117 5.541 2.644 1.00 0.00 C ATOM 546 O ASP A 37 -13.174 4.937 2.641 1.00 0.00 O ATOM 547 CB ASP A 37 -11.908 6.890 4.779 1.00 0.00 C ATOM 548 CG ASP A 37 -13.338 6.635 5.208 1.00 0.00 C ATOM 549 OD1 ASP A 37 -13.573 5.761 6.082 1.00 0.00 O ATOM 550 OD2 ASP A 37 -14.249 7.323 4.707 1.00 0.00 O ATOM 0 H ASP A 37 -9.587 6.940 3.910 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.398 4.828 4.517 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -11.290 7.037 5.664 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -11.866 7.815 4.204 1.00 0.00 H new ATOM 555 N ASP A 38 -11.544 6.004 1.531 1.00 0.00 N ATOM 556 CA ASP A 38 -12.133 5.819 0.192 1.00 0.00 C ATOM 557 C ASP A 38 -11.848 4.421 -0.345 1.00 0.00 C ATOM 558 O ASP A 38 -12.115 4.141 -1.500 1.00 0.00 O ATOM 559 CB ASP A 38 -11.588 6.846 -0.823 1.00 0.00 C ATOM 560 CG ASP A 38 -11.998 8.266 -0.547 1.00 0.00 C ATOM 561 OD1 ASP A 38 -13.077 8.699 -0.993 1.00 0.00 O ATOM 562 OD2 ASP A 38 -11.240 8.991 0.120 1.00 0.00 O ATOM 0 H ASP A 38 -10.662 6.516 1.526 1.00 0.00 H new ATOM 0 HA ASP A 38 -13.207 5.963 0.308 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.499 6.789 -0.831 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.929 6.569 -1.821 1.00 0.00 H new ATOM 567 N PHE A 39 -11.264 3.556 0.499 1.00 0.00 N ATOM 568 CA PHE A 39 -10.938 2.147 0.157 1.00 0.00 C ATOM 569 C PHE A 39 -9.789 2.051 -0.857 1.00 0.00 C ATOM 570 O PHE A 39 -9.568 1.005 -1.465 1.00 0.00 O ATOM 571 CB PHE A 39 -12.184 1.371 -0.357 1.00 0.00 C ATOM 572 CG PHE A 39 -13.308 1.255 0.641 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.359 0.193 1.523 1.00 0.00 C ATOM 574 CD2 PHE A 39 -14.315 2.205 0.691 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.388 0.079 2.433 1.00 0.00 C ATOM 576 CE2 PHE A 39 -15.343 2.098 1.600 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.379 1.035 2.472 1.00 0.00 C ATOM 0 H PHE A 39 -10.999 3.810 1.451 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.607 1.676 1.083 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.560 1.866 -1.252 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.874 0.369 -0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -12.583 -0.558 1.499 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -14.293 3.041 0.007 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -14.417 -0.758 3.114 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -16.120 2.848 1.628 1.00 0.00 H new ATOM 0 HZ PHE A 39 -16.184 0.950 3.187 1.00 0.00 H new ATOM 587 N ARG A 40 -9.044 3.128 -1.007 1.00 0.00 N ATOM 588 CA ARG A 40 -7.933 3.162 -1.956 1.00 0.00 C ATOM 589 C ARG A 40 -6.596 2.981 -1.293 1.00 0.00 C ATOM 590 O ARG A 40 -6.303 3.614 -0.262 1.00 0.00 O ATOM 591 CB ARG A 40 -7.932 4.427 -2.820 1.00 0.00 C ATOM 592 CG ARG A 40 -8.717 4.301 -4.105 1.00 0.00 C ATOM 593 CD ARG A 40 -10.171 4.023 -3.843 1.00 0.00 C ATOM 594 NE ARG A 40 -10.915 3.756 -5.053 1.00 0.00 N ATOM 595 CZ ARG A 40 -12.173 3.314 -5.076 1.00 0.00 C ATOM 596 NH1 ARG A 40 -12.883 3.269 -3.955 1.00 0.00 N ATOM 597 NH2 ARG A 40 -12.735 2.966 -6.221 1.00 0.00 N ATOM 0 H ARG A 40 -9.182 3.995 -0.487 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.095 2.309 -2.614 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.341 5.252 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.901 4.688 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.621 5.221 -4.682 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.296 3.499 -4.711 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -10.258 3.169 -3.172 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -10.613 4.877 -3.330 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.448 3.916 -5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.466 3.573 -3.075 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.845 2.931 -3.974 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -12.206 3.035 -7.090 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.697 2.628 -6.235 1.00 0.00 H new ATOM 611 N CYS A 41 -5.805 2.122 -1.882 1.00 0.00 N ATOM 612 CA CYS A 41 -4.471 1.812 -1.419 1.00 0.00 C ATOM 613 C CYS A 41 -3.454 2.848 -1.836 1.00 0.00 C ATOM 614 O CYS A 41 -3.110 2.959 -3.017 1.00 0.00 O ATOM 615 CB CYS A 41 -4.019 0.462 -1.955 1.00 0.00 C ATOM 616 SG CYS A 41 -4.811 -0.958 -1.211 1.00 0.00 S ATOM 0 H CYS A 41 -6.075 1.604 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.526 1.797 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.200 0.437 -3.030 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.942 0.374 -1.811 1.00 0.00 H new ATOM 621 N TRP A 42 -3.001 3.613 -0.887 1.00 0.00 N ATOM 622 CA TRP A 42 -1.896 4.503 -1.088 1.00 0.00 C ATOM 623 C TRP A 42 -0.708 3.886 -0.400 1.00 0.00 C ATOM 624 O TRP A 42 -0.716 3.700 0.820 1.00 0.00 O ATOM 625 CB TRP A 42 -2.179 5.897 -0.527 1.00 0.00 C ATOM 626 CG TRP A 42 -2.605 6.904 -1.555 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.776 7.667 -2.325 1.00 0.00 C ATOM 628 CD2 TRP A 42 -3.943 7.287 -1.917 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.503 8.492 -3.135 1.00 0.00 N ATOM 630 CE2 TRP A 42 -3.832 8.283 -2.911 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.222 6.890 -1.508 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -4.943 8.884 -3.491 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.324 7.492 -2.091 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.176 8.478 -3.069 1.00 0.00 C ATOM 0 H TRP A 42 -3.391 3.637 0.055 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.711 4.635 -2.154 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -2.958 5.819 0.232 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.282 6.263 -0.027 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.697 7.624 -2.298 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.114 9.159 -3.802 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.346 6.129 -0.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.834 9.646 -4.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.316 7.194 -1.784 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.057 8.929 -3.501 1.00 0.00 H new ATOM 645 N CYS A 43 0.276 3.523 -1.148 1.00 0.00 N ATOM 646 CA CYS A 43 1.388 2.830 -0.572 1.00 0.00 C ATOM 647 C CYS A 43 2.622 3.694 -0.473 1.00 0.00 C ATOM 648 O CYS A 43 3.111 4.258 -1.467 1.00 0.00 O ATOM 649 CB CYS A 43 1.628 1.502 -1.270 1.00 0.00 C ATOM 650 SG CYS A 43 0.188 0.380 -1.133 1.00 0.00 S ATOM 0 H CYS A 43 0.339 3.690 -2.152 1.00 0.00 H new ATOM 0 HA CYS A 43 1.131 2.593 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.848 1.681 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.505 1.020 -0.838 1.00 0.00 H new ATOM 655 N THR A 44 3.102 3.791 0.731 1.00 0.00 N ATOM 656 CA THR A 44 4.196 4.618 1.099 1.00 0.00 C ATOM 657 C THR A 44 5.525 3.942 0.724 1.00 0.00 C ATOM 658 O THR A 44 5.694 2.734 0.916 1.00 0.00 O ATOM 659 CB THR A 44 4.153 4.794 2.630 1.00 0.00 C ATOM 660 OG1 THR A 44 2.793 5.049 3.047 1.00 0.00 O ATOM 661 CG2 THR A 44 5.029 5.948 3.073 1.00 0.00 C ATOM 0 H THR A 44 2.717 3.267 1.517 1.00 0.00 H new ATOM 0 HA THR A 44 4.126 5.575 0.582 1.00 0.00 H new ATOM 0 HB THR A 44 4.525 3.878 3.088 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.370 5.671 2.419 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.978 6.048 4.157 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.060 5.758 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.680 6.870 2.607 1.00 0.00 H new ATOM 669 N LYS A 45 6.433 4.698 0.175 1.00 0.00 N ATOM 670 CA LYS A 45 7.755 4.217 -0.125 1.00 0.00 C ATOM 671 C LYS A 45 8.759 5.265 0.309 1.00 0.00 C ATOM 672 O LYS A 45 8.379 6.409 0.553 1.00 0.00 O ATOM 673 CB LYS A 45 7.907 3.880 -1.612 1.00 0.00 C ATOM 674 CG LYS A 45 7.742 5.047 -2.574 1.00 0.00 C ATOM 675 CD LYS A 45 8.027 4.599 -3.995 1.00 0.00 C ATOM 676 CE LYS A 45 7.907 5.730 -4.998 1.00 0.00 C ATOM 677 NZ LYS A 45 6.517 6.168 -5.199 1.00 0.00 N ATOM 0 H LYS A 45 6.277 5.673 -0.080 1.00 0.00 H new ATOM 0 HA LYS A 45 7.935 3.291 0.421 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.893 3.442 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.174 3.115 -1.869 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.729 5.443 -2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.419 5.855 -2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.032 4.179 -4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.334 3.802 -4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.504 6.576 -4.658 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.324 5.409 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.492 6.930 -5.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.945 5.366 -5.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.130 6.518 -4.299 1.00 0.00 H new ATOM 691 N ASN A 46 10.005 4.900 0.400 1.00 0.00 N ATOM 692 CA ASN A 46 11.037 5.824 0.858 1.00 0.00 C ATOM 693 C ASN A 46 11.776 6.402 -0.312 1.00 0.00 C ATOM 694 O ASN A 46 12.043 5.702 -1.295 1.00 0.00 O ATOM 695 CB ASN A 46 12.037 5.140 1.803 1.00 0.00 C ATOM 696 CG ASN A 46 11.447 4.736 3.142 1.00 0.00 C ATOM 697 OD1 ASN A 46 10.531 5.374 3.664 1.00 0.00 O ATOM 698 ND2 ASN A 46 11.961 3.682 3.705 1.00 0.00 N ATOM 0 H ASN A 46 10.346 3.968 0.165 1.00 0.00 H new ATOM 0 HA ASN A 46 10.536 6.620 1.408 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.437 4.253 1.312 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.876 5.814 1.976 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.606 3.361 4.606 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.719 3.177 3.246 1.00 0.00 H new ATOM 705 N CYS A 47 12.094 7.654 -0.230 1.00 0.00 N ATOM 706 CA CYS A 47 12.820 8.326 -1.269 1.00 0.00 C ATOM 707 C CYS A 47 13.972 9.097 -0.649 1.00 0.00 C ATOM 708 O CYS A 47 15.114 8.586 -0.664 1.00 0.00 O ATOM 709 CB CYS A 47 11.903 9.261 -2.049 1.00 0.00 C ATOM 710 SG CYS A 47 10.469 8.444 -2.819 1.00 0.00 S ATOM 711 OXT CYS A 47 13.752 10.187 -0.081 1.00 0.00 O ATOM 0 H CYS A 47 11.857 8.247 0.565 1.00 0.00 H new ATOM 0 HA CYS A 47 13.214 7.590 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.544 10.041 -1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.485 9.754 -2.827 1.00 0.00 H new