USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 272 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 7 SER OG : rot -144:sc= 0 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -1.51 F(o=-5.2!,f=-1.5) USER MOD Single : A 1 ALA N :NH3+ 168:sc= -0.0881 (180deg=-0.317) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.0157 USER MOD Single : A 13 HIS : no HD1:sc= -0.0346 X(o=-0.035,f=-0.42) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= -6.97! C(o=-7!,f=-9.4!) USER MOD Single : A 25 ASN : amide:sc= -3.31! C(o=-3.3!,f=-4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -5.25! C(o=-5.3!,f=-4.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.382 K(o=-0.38,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.606 -1.023 -6.535 1.00 1.00 N ATOM 2 CA ALA A 1 3.216 -0.678 -6.142 1.00 1.00 C ATOM 3 C ALA A 1 3.197 0.644 -5.379 1.00 1.00 C ATOM 4 O ALA A 1 2.311 0.887 -4.588 1.00 1.00 O ATOM 5 CB ALA A 1 2.642 -1.772 -5.227 1.00 1.00 C ATOM 0 H1 ALA A 1 4.638 -2.007 -6.869 1.00 1.00 H new ATOM 0 H2 ALA A 1 4.919 -0.388 -7.297 1.00 1.00 H new ATOM 0 H3 ALA A 1 5.236 -0.915 -5.714 1.00 1.00 H new ATOM 0 HA ALA A 1 2.616 -0.593 -7.048 1.00 1.00 H new ATOM 0 HB1 ALA A 1 1.622 -1.511 -4.943 1.00 1.00 H new ATOM 0 HB2 ALA A 1 2.639 -2.725 -5.757 1.00 1.00 H new ATOM 0 HB3 ALA A 1 3.257 -1.857 -4.331 1.00 1.00 H new ATOM 13 N THR A 2 4.179 1.470 -5.640 1.00 1.00 N ATOM 14 CA THR A 2 4.246 2.789 -4.946 1.00 1.00 C ATOM 15 C THR A 2 2.856 3.405 -4.807 1.00 1.00 C ATOM 16 O THR A 2 1.994 3.190 -5.635 1.00 1.00 O ATOM 17 CB THR A 2 5.121 3.725 -5.783 1.00 1.00 C ATOM 18 OG1 THR A 2 4.439 3.874 -7.016 1.00 1.00 O ATOM 19 CG2 THR A 2 6.443 3.043 -6.152 1.00 1.00 C ATOM 0 H THR A 2 4.934 1.288 -6.301 1.00 1.00 H new ATOM 0 HA THR A 2 4.662 2.647 -3.948 1.00 1.00 H new ATOM 0 HB THR A 2 5.306 4.649 -5.235 1.00 1.00 H new ATOM 0 HG1 THR A 2 4.951 4.469 -7.603 1.00 1.00 H new ATOM 0 HG21 THR A 2 7.051 3.725 -6.747 1.00 1.00 H new ATOM 0 HG22 THR A 2 6.981 2.777 -5.242 1.00 1.00 H new ATOM 0 HG23 THR A 2 6.239 2.141 -6.730 1.00 1.00 H new ATOM 27 N CYS A 3 2.666 4.160 -3.763 1.00 1.00 N ATOM 28 CA CYS A 3 1.339 4.796 -3.550 1.00 1.00 C ATOM 29 C CYS A 3 0.797 5.398 -4.848 1.00 1.00 C ATOM 30 O CYS A 3 -0.181 4.921 -5.386 1.00 1.00 O ATOM 31 CB CYS A 3 1.499 5.905 -2.500 1.00 1.00 C ATOM 32 SG CYS A 3 2.649 5.593 -1.138 1.00 1.00 S ATOM 0 H CYS A 3 3.368 4.363 -3.052 1.00 1.00 H new ATOM 0 HA CYS A 3 0.632 4.039 -3.211 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.820 6.812 -3.012 1.00 1.00 H new ATOM 0 HB3 CYS A 3 0.517 6.111 -2.073 1.00 1.00 H new ATOM 37 N ASP A 4 1.443 6.430 -5.323 1.00 1.00 N ATOM 38 CA ASP A 4 0.981 7.072 -6.580 1.00 1.00 C ATOM 39 C ASP A 4 1.765 8.357 -6.847 1.00 1.00 C ATOM 40 O ASP A 4 2.871 8.314 -7.355 1.00 1.00 O ATOM 41 CB ASP A 4 -0.516 7.416 -6.438 1.00 1.00 C ATOM 42 CG ASP A 4 -0.821 7.771 -4.980 1.00 1.00 C ATOM 43 OD1 ASP A 4 -1.661 7.084 -4.421 1.00 1.00 O ATOM 44 OD2 ASP A 4 -0.201 8.709 -4.510 1.00 1.00 O ATOM 0 H ASP A 4 2.267 6.852 -4.894 1.00 1.00 H new ATOM 0 HA ASP A 4 1.140 6.385 -7.411 1.00 1.00 H new ATOM 0 HB2 ASP A 4 -0.771 8.253 -7.088 1.00 1.00 H new ATOM 0 HB3 ASP A 4 -1.126 6.570 -6.753 1.00 1.00 H new ATOM 50 N LEU A 5 1.184 9.473 -6.494 1.00 1.00 N ATOM 51 CA LEU A 5 1.876 10.769 -6.722 1.00 1.00 C ATOM 52 C LEU A 5 1.085 11.915 -6.096 1.00 1.00 C ATOM 53 O LEU A 5 1.653 12.846 -5.558 1.00 1.00 O ATOM 54 CB LEU A 5 1.966 11.013 -8.233 1.00 1.00 C ATOM 55 CG LEU A 5 2.979 12.127 -8.501 1.00 1.00 C ATOM 56 CD1 LEU A 5 4.364 11.511 -8.712 1.00 1.00 C ATOM 57 CD2 LEU A 5 2.566 12.884 -9.762 1.00 1.00 C ATOM 0 H LEU A 5 0.264 9.540 -6.059 1.00 1.00 H new ATOM 0 HA LEU A 5 2.867 10.728 -6.270 1.00 1.00 H new ATOM 0 HB2 LEU A 5 2.268 10.099 -8.744 1.00 1.00 H new ATOM 0 HB3 LEU A 5 0.989 11.291 -8.628 1.00 1.00 H new ATOM 0 HG LEU A 5 3.009 12.811 -7.653 1.00 1.00 H new ATOM 0 HD11 LEU A 5 5.089 12.302 -8.903 1.00 1.00 H new ATOM 0 HD12 LEU A 5 4.657 10.959 -7.819 1.00 1.00 H new ATOM 0 HD13 LEU A 5 4.334 10.832 -9.564 1.00 1.00 H new ATOM 0 HD21 LEU A 5 3.284 13.680 -9.960 1.00 1.00 H new ATOM 0 HD22 LEU A 5 2.544 12.197 -10.608 1.00 1.00 H new ATOM 0 HD23 LEU A 5 1.575 13.316 -9.619 1.00 1.00 H new ATOM 69 N LEU A 6 -0.212 11.823 -6.181 1.00 1.00 N ATOM 70 CA LEU A 6 -1.062 12.891 -5.600 1.00 1.00 C ATOM 71 C LEU A 6 -1.410 12.570 -4.154 1.00 1.00 C ATOM 72 O LEU A 6 -2.566 12.416 -3.809 1.00 1.00 O ATOM 73 CB LEU A 6 -2.364 12.974 -6.416 1.00 1.00 C ATOM 74 CG LEU A 6 -2.096 13.713 -7.728 1.00 1.00 C ATOM 75 CD1 LEU A 6 -3.069 13.209 -8.794 1.00 1.00 C ATOM 76 CD2 LEU A 6 -2.316 15.212 -7.518 1.00 1.00 C ATOM 0 H LEU A 6 -0.716 11.056 -6.626 1.00 1.00 H new ATOM 0 HA LEU A 6 -0.521 13.837 -5.631 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -2.742 11.972 -6.621 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.132 13.494 -5.844 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.070 13.533 -8.048 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.884 13.732 -9.732 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.926 12.138 -8.941 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.093 13.397 -8.470 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.126 15.742 -8.451 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.345 15.388 -7.204 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.634 15.576 -6.749 1.00 1.00 H new ATOM 88 N SER A 7 -0.400 12.470 -3.331 1.00 1.00 N ATOM 89 CA SER A 7 -0.649 12.156 -1.898 1.00 1.00 C ATOM 90 C SER A 7 0.298 12.937 -0.991 1.00 1.00 C ATOM 91 O SER A 7 1.317 13.432 -1.429 1.00 1.00 O ATOM 92 CB SER A 7 -0.402 10.657 -1.686 1.00 1.00 C ATOM 93 OG SER A 7 -1.157 10.338 -0.526 1.00 1.00 O ATOM 0 H SER A 7 0.579 12.592 -3.589 1.00 1.00 H new ATOM 0 HA SER A 7 -1.674 12.431 -1.649 1.00 1.00 H new ATOM 0 HB2 SER A 7 -0.730 10.074 -2.547 1.00 1.00 H new ATOM 0 HB3 SER A 7 0.657 10.445 -1.542 1.00 1.00 H new ATOM 0 HG SER A 7 -0.677 9.667 0.003 1.00 1.00 H new ATOM 99 N GLY A 8 -0.060 13.024 0.260 1.00 1.00 N ATOM 100 CA GLY A 8 0.804 13.764 1.220 1.00 1.00 C ATOM 101 C GLY A 8 0.670 13.163 2.619 1.00 1.00 C ATOM 102 O GLY A 8 1.505 12.391 3.049 1.00 1.00 O ATOM 0 H GLY A 8 -0.907 12.618 0.657 1.00 1.00 H new ATOM 0 HA2 GLY A 8 1.843 13.719 0.895 1.00 1.00 H new ATOM 0 HA3 GLY A 8 0.521 14.816 1.239 1.00 1.00 H new ATOM 106 N THR A 9 -0.378 13.531 3.301 1.00 1.00 N ATOM 107 CA THR A 9 -0.585 12.996 4.662 1.00 1.00 C ATOM 108 C THR A 9 -0.638 11.470 4.648 1.00 1.00 C ATOM 109 O THR A 9 -0.133 10.827 5.547 1.00 1.00 O ATOM 110 CB THR A 9 -1.912 13.536 5.192 1.00 1.00 C ATOM 111 OG1 THR A 9 -2.858 13.282 4.168 1.00 1.00 O ATOM 112 CG2 THR A 9 -1.867 15.065 5.306 1.00 1.00 C ATOM 0 H THR A 9 -1.095 14.177 2.971 1.00 1.00 H new ATOM 0 HA THR A 9 0.245 13.305 5.297 1.00 1.00 H new ATOM 0 HB THR A 9 -2.136 13.085 6.159 1.00 1.00 H new ATOM 0 HG1 THR A 9 -3.739 13.606 4.449 1.00 1.00 H new ATOM 0 HG21 THR A 9 -2.822 15.430 5.685 1.00 1.00 H new ATOM 0 HG22 THR A 9 -1.070 15.356 5.990 1.00 1.00 H new ATOM 0 HG23 THR A 9 -1.678 15.498 4.324 1.00 1.00 H new ATOM 120 N GLY A 10 -1.256 10.926 3.627 1.00 1.00 N ATOM 121 CA GLY A 10 -1.359 9.436 3.525 1.00 1.00 C ATOM 122 C GLY A 10 -2.824 8.990 3.488 1.00 1.00 C ATOM 123 O GLY A 10 -3.314 8.395 4.429 1.00 1.00 O ATOM 0 H GLY A 10 -1.691 11.445 2.865 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -0.848 9.093 2.626 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -0.855 8.974 4.374 1.00 1.00 H new ATOM 127 N ILE A 11 -3.488 9.287 2.396 1.00 1.00 N ATOM 128 CA ILE A 11 -4.907 8.897 2.266 1.00 1.00 C ATOM 129 C ILE A 11 -5.069 7.711 1.315 1.00 1.00 C ATOM 130 O ILE A 11 -6.146 7.462 0.811 1.00 1.00 O ATOM 131 CB ILE A 11 -5.686 10.084 1.696 1.00 1.00 C ATOM 132 CG1 ILE A 11 -5.060 11.392 2.162 1.00 1.00 C ATOM 133 CG2 ILE A 11 -7.128 10.017 2.220 1.00 1.00 C ATOM 134 CD1 ILE A 11 -5.973 12.553 1.762 1.00 1.00 C ATOM 0 H ILE A 11 -3.099 9.783 1.594 1.00 1.00 H new ATOM 0 HA ILE A 11 -5.281 8.611 3.249 1.00 1.00 H new ATOM 0 HB ILE A 11 -5.666 10.042 0.607 1.00 1.00 H new ATOM 0 HG12 ILE A 11 -4.920 11.378 3.243 1.00 1.00 H new ATOM 0 HG13 ILE A 11 -4.074 11.518 1.715 1.00 1.00 H new ATOM 0 HG21 ILE A 11 -7.699 10.857 1.823 1.00 1.00 H new ATOM 0 HG22 ILE A 11 -7.588 9.082 1.900 1.00 1.00 H new ATOM 0 HG23 ILE A 11 -7.122 10.065 3.309 1.00 1.00 H new ATOM 0 HD11 ILE A 11 -5.532 13.493 2.092 1.00 1.00 H new ATOM 0 HD12 ILE A 11 -6.089 12.568 0.678 1.00 1.00 H new ATOM 0 HD13 ILE A 11 -6.949 12.426 2.230 1.00 1.00 H new ATOM 146 N ASN A 12 -3.990 7.002 1.093 1.00 1.00 N ATOM 147 CA ASN A 12 -4.047 5.826 0.177 1.00 1.00 C ATOM 148 C ASN A 12 -3.960 4.517 0.955 1.00 1.00 C ATOM 149 O ASN A 12 -3.822 3.455 0.378 1.00 1.00 O ATOM 150 CB ASN A 12 -2.847 5.908 -0.769 1.00 1.00 C ATOM 151 CG ASN A 12 -1.623 6.387 0.017 1.00 1.00 C ATOM 152 OD1 ASN A 12 -1.440 5.948 1.234 1.00 1.00 O flip ATOM 153 ND2 ASN A 12 -0.825 7.163 -0.467 1.00 1.00 N flip ATOM 0 H ASN A 12 -3.076 7.187 1.506 1.00 1.00 H new ATOM 0 HA ASN A 12 -4.992 5.844 -0.366 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -2.651 4.932 -1.213 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -3.060 6.594 -1.589 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.962 7.509 -1.417 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -0.017 7.469 0.076 1.00 1.00 H new ATOM 160 N HIS A 13 -4.039 4.611 2.252 1.00 1.00 N ATOM 161 CA HIS A 13 -3.960 3.381 3.084 1.00 1.00 C ATOM 162 C HIS A 13 -4.815 2.254 2.499 1.00 1.00 C ATOM 163 O HIS A 13 -4.619 1.099 2.819 1.00 1.00 O ATOM 164 CB HIS A 13 -4.488 3.715 4.488 1.00 1.00 C ATOM 165 CG HIS A 13 -3.392 4.418 5.290 1.00 1.00 C ATOM 166 ND1 HIS A 13 -2.396 5.008 4.792 1.00 1.00 N ATOM 167 CD2 HIS A 13 -3.245 4.556 6.658 1.00 1.00 C ATOM 168 CE1 HIS A 13 -1.649 5.494 5.704 1.00 1.00 C ATOM 169 NE2 HIS A 13 -2.119 5.252 6.922 1.00 1.00 N ATOM 0 H HIS A 13 -4.154 5.482 2.770 1.00 1.00 H new ATOM 0 HA HIS A 13 -2.923 3.046 3.114 1.00 1.00 H new ATOM 0 HB2 HIS A 13 -5.367 4.355 4.415 1.00 1.00 H new ATOM 0 HB3 HIS A 13 -4.799 2.803 4.998 1.00 1.00 H new ATOM 0 HD2 HIS A 13 -3.926 4.167 7.401 1.00 1.00 H new ATOM 0 HE1 HIS A 13 -0.738 6.040 5.508 1.00 1.00 H new ATOM 0 HE2 HIS A 13 -1.729 5.522 7.825 1.00 1.00 H new ATOM 178 N SER A 14 -5.740 2.610 1.654 1.00 1.00 N ATOM 179 CA SER A 14 -6.612 1.579 1.048 1.00 1.00 C ATOM 180 C SER A 14 -5.864 0.710 0.040 1.00 1.00 C ATOM 181 O SER A 14 -5.694 -0.474 0.254 1.00 1.00 O ATOM 182 CB SER A 14 -7.771 2.285 0.331 1.00 1.00 C ATOM 183 OG SER A 14 -8.692 2.582 1.368 1.00 1.00 O ATOM 0 H SER A 14 -5.927 3.569 1.360 1.00 1.00 H new ATOM 0 HA SER A 14 -6.971 0.927 1.844 1.00 1.00 H new ATOM 0 HB2 SER A 14 -7.434 3.190 -0.174 1.00 1.00 H new ATOM 0 HB3 SER A 14 -8.219 1.644 -0.428 1.00 1.00 H new ATOM 0 HG SER A 14 -9.471 3.041 0.992 1.00 1.00 H new ATOM 189 N ALA A 15 -5.439 1.312 -1.044 1.00 1.00 N ATOM 190 CA ALA A 15 -4.701 0.534 -2.080 1.00 1.00 C ATOM 191 C ALA A 15 -3.754 -0.469 -1.443 1.00 1.00 C ATOM 192 O ALA A 15 -3.938 -1.665 -1.553 1.00 1.00 O ATOM 193 CB ALA A 15 -3.870 1.506 -2.924 1.00 1.00 C ATOM 0 H ALA A 15 -5.571 2.302 -1.253 1.00 1.00 H new ATOM 0 HA ALA A 15 -5.427 -0.003 -2.690 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -3.324 0.951 -3.687 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -4.531 2.228 -3.404 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -3.163 2.032 -2.283 1.00 1.00 H new ATOM 199 N CYS A 16 -2.759 0.033 -0.780 1.00 1.00 N ATOM 200 CA CYS A 16 -1.795 -0.878 -0.134 1.00 1.00 C ATOM 201 C CYS A 16 -2.518 -1.937 0.682 1.00 1.00 C ATOM 202 O CYS A 16 -2.181 -3.095 0.617 1.00 1.00 O ATOM 203 CB CYS A 16 -0.889 -0.052 0.796 1.00 1.00 C ATOM 204 SG CYS A 16 0.899 -0.350 0.719 1.00 1.00 S ATOM 0 H CYS A 16 -2.574 1.029 -0.659 1.00 1.00 H new ATOM 0 HA CYS A 16 -1.205 -1.378 -0.902 1.00 1.00 H new ATOM 0 HB2 CYS A 16 -1.062 1.003 0.582 1.00 1.00 H new ATOM 0 HB3 CYS A 16 -1.214 -0.227 1.822 1.00 1.00 H new ATOM 209 N ALA A 17 -3.523 -1.536 1.408 1.00 1.00 N ATOM 210 CA ALA A 17 -4.252 -2.536 2.228 1.00 1.00 C ATOM 211 C ALA A 17 -5.214 -3.376 1.397 1.00 1.00 C ATOM 212 O ALA A 17 -5.715 -4.380 1.860 1.00 1.00 O ATOM 213 CB ALA A 17 -5.052 -1.791 3.305 1.00 1.00 C ATOM 0 H ALA A 17 -3.865 -0.577 1.468 1.00 1.00 H new ATOM 0 HA ALA A 17 -3.517 -3.211 2.668 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -5.595 -2.511 3.918 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -4.370 -1.219 3.935 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -5.760 -1.113 2.828 1.00 1.00 H new ATOM 219 N ALA A 18 -5.453 -2.970 0.185 1.00 1.00 N ATOM 220 CA ALA A 18 -6.385 -3.759 -0.648 1.00 1.00 C ATOM 221 C ALA A 18 -5.690 -4.962 -1.242 1.00 1.00 C ATOM 222 O ALA A 18 -6.042 -6.089 -0.947 1.00 1.00 O ATOM 223 CB ALA A 18 -6.907 -2.876 -1.787 1.00 1.00 C ATOM 0 H ALA A 18 -5.051 -2.142 -0.255 1.00 1.00 H new ATOM 0 HA ALA A 18 -7.207 -4.103 -0.020 1.00 1.00 H new ATOM 0 HB1 ALA A 18 -7.595 -3.451 -2.407 1.00 1.00 H new ATOM 0 HB2 ALA A 18 -7.427 -2.014 -1.370 1.00 1.00 H new ATOM 0 HB3 ALA A 18 -6.070 -2.535 -2.396 1.00 1.00 H new ATOM 229 N HIS A 19 -4.717 -4.722 -2.063 1.00 1.00 N ATOM 230 CA HIS A 19 -4.026 -5.872 -2.654 1.00 1.00 C ATOM 231 C HIS A 19 -3.342 -6.672 -1.561 1.00 1.00 C ATOM 232 O HIS A 19 -3.277 -7.876 -1.640 1.00 1.00 O ATOM 233 CB HIS A 19 -2.982 -5.414 -3.685 1.00 1.00 C ATOM 234 CG HIS A 19 -2.750 -3.914 -3.583 1.00 1.00 C ATOM 235 ND1 HIS A 19 -3.398 -3.034 -4.210 1.00 1.00 N ATOM 236 CD2 HIS A 19 -1.801 -3.227 -2.865 1.00 1.00 C ATOM 237 CE1 HIS A 19 -2.946 -1.869 -3.956 1.00 1.00 C ATOM 238 NE2 HIS A 19 -1.926 -1.902 -3.108 1.00 1.00 N ATOM 0 H HIS A 19 -4.381 -3.800 -2.342 1.00 1.00 H new ATOM 0 HA HIS A 19 -4.764 -6.494 -3.161 1.00 1.00 H new ATOM 0 HB2 HIS A 19 -2.044 -5.944 -3.521 1.00 1.00 H new ATOM 0 HB3 HIS A 19 -3.320 -5.668 -4.690 1.00 1.00 H new ATOM 0 HD1 HIS A 19 -4.179 -3.227 -4.837 1.00 1.00 H new ATOM 0 HD2 HIS A 19 -1.069 -3.675 -2.209 1.00 1.00 H new ATOM 0 HE1 HIS A 19 -3.347 -0.961 -4.382 1.00 1.00 H new ATOM 247 N CYS A 20 -2.864 -5.993 -0.536 1.00 1.00 N ATOM 248 CA CYS A 20 -2.193 -6.736 0.556 1.00 1.00 C ATOM 249 C CYS A 20 -3.160 -7.738 1.152 1.00 1.00 C ATOM 250 O CYS A 20 -2.858 -8.910 1.267 1.00 1.00 O ATOM 251 CB CYS A 20 -1.774 -5.753 1.642 1.00 1.00 C ATOM 252 SG CYS A 20 -0.273 -4.789 1.347 1.00 1.00 S ATOM 0 H CYS A 20 -2.913 -4.981 -0.421 1.00 1.00 H new ATOM 0 HA CYS A 20 -1.320 -7.255 0.161 1.00 1.00 H new ATOM 0 HB2 CYS A 20 -2.597 -5.057 1.803 1.00 1.00 H new ATOM 0 HB3 CYS A 20 -1.641 -6.310 2.569 1.00 1.00 H new ATOM 257 N LEU A 21 -4.341 -7.273 1.463 1.00 1.00 N ATOM 258 CA LEU A 21 -5.329 -8.193 2.057 1.00 1.00 C ATOM 259 C LEU A 21 -5.417 -9.449 1.220 1.00 1.00 C ATOM 260 O LEU A 21 -5.182 -10.543 1.708 1.00 1.00 O ATOM 261 CB LEU A 21 -6.701 -7.500 2.065 1.00 1.00 C ATOM 262 CG LEU A 21 -7.101 -7.204 3.510 1.00 1.00 C ATOM 263 CD1 LEU A 21 -8.364 -6.338 3.516 1.00 1.00 C ATOM 264 CD2 LEU A 21 -7.388 -8.521 4.234 1.00 1.00 C ATOM 0 H LEU A 21 -4.652 -6.311 1.331 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.029 -8.453 3.072 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -6.659 -6.575 1.489 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -7.447 -8.137 1.591 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.292 -6.677 4.015 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -8.654 -6.124 4.545 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -8.166 -5.403 2.993 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -9.172 -6.870 3.015 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.674 -8.314 5.265 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -8.201 -9.044 3.730 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.494 -9.144 4.223 1.00 1.00 H new ATOM 276 N LEU A 22 -5.705 -9.253 -0.039 1.00 1.00 N ATOM 277 CA LEU A 22 -5.822 -10.415 -0.964 1.00 1.00 C ATOM 278 C LEU A 22 -4.521 -11.211 -1.011 1.00 1.00 C ATOM 279 O LEU A 22 -4.534 -12.417 -1.157 1.00 1.00 O ATOM 280 CB LEU A 22 -6.130 -9.888 -2.376 1.00 1.00 C ATOM 281 CG LEU A 22 -7.567 -10.264 -2.767 1.00 1.00 C ATOM 282 CD1 LEU A 22 -8.005 -9.402 -3.950 1.00 1.00 C ATOM 283 CD2 LEU A 22 -7.611 -11.736 -3.178 1.00 1.00 C ATOM 0 H LEU A 22 -5.864 -8.340 -0.465 1.00 1.00 H new ATOM 0 HA LEU A 22 -6.618 -11.069 -0.607 1.00 1.00 H new ATOM 0 HB2 LEU A 22 -6.006 -8.805 -2.406 1.00 1.00 H new ATOM 0 HB3 LEU A 22 -5.426 -10.309 -3.093 1.00 1.00 H new ATOM 0 HG LEU A 22 -8.233 -10.099 -1.920 1.00 1.00 H new ATOM 0 HD11 LEU A 22 -9.025 -9.664 -4.233 1.00 1.00 H new ATOM 0 HD12 LEU A 22 -7.965 -8.350 -3.668 1.00 1.00 H new ATOM 0 HD13 LEU A 22 -7.338 -9.577 -4.794 1.00 1.00 H new ATOM 0 HD21 LEU A 22 -8.630 -12.006 -3.456 1.00 1.00 H new ATOM 0 HD22 LEU A 22 -6.948 -11.896 -4.028 1.00 1.00 H new ATOM 0 HD23 LEU A 22 -7.286 -12.357 -2.343 1.00 1.00 H new ATOM 295 N ARG A 23 -3.422 -10.524 -0.888 1.00 1.00 N ATOM 296 CA ARG A 23 -2.128 -11.208 -0.918 1.00 1.00 C ATOM 297 C ARG A 23 -2.019 -12.102 0.310 1.00 1.00 C ATOM 298 O ARG A 23 -1.184 -12.980 0.386 1.00 1.00 O ATOM 299 CB ARG A 23 -1.077 -10.108 -0.839 1.00 1.00 C ATOM 300 CG ARG A 23 -0.080 -10.209 -1.995 1.00 1.00 C ATOM 301 CD ARG A 23 0.817 -11.432 -1.798 1.00 1.00 C ATOM 302 NE ARG A 23 1.208 -11.971 -3.131 1.00 1.00 N ATOM 303 CZ ARG A 23 2.423 -12.408 -3.311 1.00 1.00 C ATOM 304 NH1 ARG A 23 2.699 -13.646 -3.003 1.00 1.00 N ATOM 305 NH2 ARG A 23 3.320 -11.594 -3.791 1.00 1.00 N ATOM 0 H ARG A 23 -3.377 -9.512 -0.768 1.00 1.00 H new ATOM 0 HA ARG A 23 -2.004 -11.820 -1.811 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -1.565 -9.134 -0.861 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.545 -10.177 0.110 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -0.614 -10.286 -2.942 1.00 1.00 H new ATOM 0 HG3 ARG A 23 0.527 -9.305 -2.044 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.705 -11.159 -1.228 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.292 -12.195 -1.224 1.00 1.00 H new ATOM 0 HE ARG A 23 0.532 -11.998 -3.895 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.970 -14.253 -2.629 1.00 1.00 H new ATOM 0 HH12 ARG A 23 3.644 -14.006 -3.137 1.00 1.00 H new ATOM 0 HH21 ARG A 23 3.066 -10.633 -4.019 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.276 -11.918 -3.939 1.00 1.00 H new ATOM 319 N GLY A 24 -2.891 -11.847 1.253 1.00 1.00 N ATOM 320 CA GLY A 24 -2.889 -12.650 2.503 1.00 1.00 C ATOM 321 C GLY A 24 -2.207 -11.869 3.627 1.00 1.00 C ATOM 322 O GLY A 24 -1.403 -12.411 4.357 1.00 1.00 O ATOM 0 H GLY A 24 -3.602 -11.117 1.207 1.00 1.00 H new ATOM 0 HA2 GLY A 24 -3.912 -12.895 2.789 1.00 1.00 H new ATOM 0 HA3 GLY A 24 -2.369 -13.594 2.338 1.00 1.00 H new ATOM 326 N ASN A 25 -2.546 -10.602 3.740 1.00 1.00 N ATOM 327 CA ASN A 25 -1.937 -9.768 4.791 1.00 1.00 C ATOM 328 C ASN A 25 -2.983 -9.299 5.792 1.00 1.00 C ATOM 329 O ASN A 25 -4.102 -9.772 5.797 1.00 1.00 O ATOM 330 CB ASN A 25 -1.403 -8.538 4.103 1.00 1.00 C ATOM 331 CG ASN A 25 0.070 -8.415 4.381 1.00 1.00 C ATOM 332 OD1 ASN A 25 0.508 -7.685 5.243 1.00 1.00 O ATOM 333 ND2 ASN A 25 0.870 -9.125 3.660 1.00 1.00 N ATOM 0 H ASN A 25 -3.220 -10.124 3.142 1.00 1.00 H new ATOM 0 HA ASN A 25 -1.172 -10.340 5.316 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -1.578 -8.603 3.029 1.00 1.00 H new ATOM 0 HB3 ASN A 25 -1.928 -7.651 4.459 1.00 1.00 H new ATOM 0 HD21 ASN A 25 1.877 -9.074 3.814 1.00 1.00 H new ATOM 0 HD22 ASN A 25 0.496 -9.738 2.936 1.00 1.00 H new ATOM 340 N ARG A 26 -2.583 -8.370 6.620 1.00 1.00 N ATOM 341 CA ARG A 26 -3.515 -7.819 7.627 1.00 1.00 C ATOM 342 C ARG A 26 -3.744 -6.354 7.300 1.00 1.00 C ATOM 343 O ARG A 26 -4.628 -5.718 7.841 1.00 1.00 O ATOM 344 CB ARG A 26 -2.884 -7.921 9.023 1.00 1.00 C ATOM 345 CG ARG A 26 -3.794 -7.212 10.031 1.00 1.00 C ATOM 346 CD ARG A 26 -3.432 -7.659 11.448 1.00 1.00 C ATOM 347 NE ARG A 26 -3.698 -6.538 12.394 1.00 1.00 N ATOM 348 CZ ARG A 26 -4.926 -6.137 12.583 1.00 1.00 C ATOM 349 NH1 ARG A 26 -5.540 -5.510 11.615 1.00 1.00 N ATOM 350 NH2 ARG A 26 -5.501 -6.378 13.728 1.00 1.00 N ATOM 0 H ARG A 26 -1.644 -7.972 6.636 1.00 1.00 H new ATOM 0 HA ARG A 26 -4.454 -8.373 7.613 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -2.754 -8.966 9.303 1.00 1.00 H new ATOM 0 HB3 ARG A 26 -1.894 -7.465 9.023 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -3.683 -6.131 9.940 1.00 1.00 H new ATOM 0 HG3 ARG A 26 -4.838 -7.444 9.821 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -4.018 -8.535 11.728 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -2.382 -7.950 11.494 1.00 1.00 H new ATOM 0 HE ARG A 26 -2.928 -6.088 12.889 1.00 1.00 H new ATOM 0 HH11 ARG A 26 -5.060 -5.342 10.731 1.00 1.00 H new ATOM 0 HH12 ARG A 26 -6.500 -5.189 11.743 1.00 1.00 H new ATOM 0 HH21 ARG A 26 -4.992 -6.873 14.460 1.00 1.00 H new ATOM 0 HH22 ARG A 26 -6.460 -6.071 13.892 1.00 1.00 H new ATOM 364 N GLY A 27 -2.929 -5.844 6.402 1.00 1.00 N ATOM 365 CA GLY A 27 -3.080 -4.411 6.015 1.00 1.00 C ATOM 366 C GLY A 27 -1.811 -3.896 5.335 1.00 1.00 C ATOM 367 O GLY A 27 -0.837 -4.612 5.208 1.00 1.00 O ATOM 0 H GLY A 27 -2.180 -6.352 5.931 1.00 1.00 H new ATOM 0 HA2 GLY A 27 -3.930 -4.299 5.342 1.00 1.00 H new ATOM 0 HA3 GLY A 27 -3.293 -3.811 6.900 1.00 1.00 H new ATOM 371 N GLY A 28 -1.852 -2.661 4.903 1.00 1.00 N ATOM 372 CA GLY A 28 -0.658 -2.079 4.228 1.00 1.00 C ATOM 373 C GLY A 28 -0.473 -0.614 4.622 1.00 1.00 C ATOM 374 O GLY A 28 -1.400 0.038 5.058 1.00 1.00 O ATOM 0 H GLY A 28 -2.654 -2.037 4.988 1.00 1.00 H new ATOM 0 HA2 GLY A 28 0.232 -2.648 4.498 1.00 1.00 H new ATOM 0 HA3 GLY A 28 -0.771 -2.158 3.147 1.00 1.00 H new ATOM 378 N TYR A 29 0.730 -0.129 4.456 1.00 1.00 N ATOM 379 CA TYR A 29 0.999 1.287 4.816 1.00 1.00 C ATOM 380 C TYR A 29 2.087 1.883 3.923 1.00 1.00 C ATOM 381 O TYR A 29 3.090 1.252 3.651 1.00 1.00 O ATOM 382 CB TYR A 29 1.471 1.322 6.276 1.00 1.00 C ATOM 383 CG TYR A 29 2.119 2.676 6.573 1.00 1.00 C ATOM 384 CD1 TYR A 29 1.441 3.850 6.314 1.00 1.00 C ATOM 385 CD2 TYR A 29 3.390 2.742 7.106 1.00 1.00 C ATOM 386 CE1 TYR A 29 2.027 5.069 6.581 1.00 1.00 C ATOM 387 CE2 TYR A 29 3.975 3.962 7.373 1.00 1.00 C ATOM 388 CZ TYR A 29 3.299 5.135 7.113 1.00 1.00 C ATOM 389 OH TYR A 29 3.885 6.358 7.375 1.00 1.00 O ATOM 0 H TYR A 29 1.528 -0.649 4.090 1.00 1.00 H new ATOM 0 HA TYR A 29 0.090 1.873 4.681 1.00 1.00 H new ATOM 0 HB2 TYR A 29 0.627 1.157 6.946 1.00 1.00 H new ATOM 0 HB3 TYR A 29 2.184 0.518 6.458 1.00 1.00 H new ATOM 0 HD1 TYR A 29 0.444 3.813 5.899 1.00 1.00 H new ATOM 0 HD2 TYR A 29 3.931 1.831 7.316 1.00 1.00 H new ATOM 0 HE1 TYR A 29 1.486 5.980 6.372 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.971 3.999 7.789 1.00 1.00 H new ATOM 0 HH TYR A 29 4.780 6.218 7.748 1.00 1.00 H new ATOM 399 N CYS A 30 1.868 3.096 3.486 1.00 1.00 N ATOM 400 CA CYS A 30 2.871 3.760 2.606 1.00 1.00 C ATOM 401 C CYS A 30 3.916 4.507 3.436 1.00 1.00 C ATOM 402 O CYS A 30 3.685 5.619 3.863 1.00 1.00 O ATOM 403 CB CYS A 30 2.128 4.772 1.723 1.00 1.00 C ATOM 404 SG CYS A 30 1.695 4.260 0.041 1.00 1.00 S ATOM 0 H CYS A 30 1.041 3.653 3.700 1.00 1.00 H new ATOM 0 HA CYS A 30 3.380 3.005 2.007 1.00 1.00 H new ATOM 0 HB2 CYS A 30 1.208 5.053 2.236 1.00 1.00 H new ATOM 0 HB3 CYS A 30 2.741 5.670 1.653 1.00 1.00 H new ATOM 409 N ASN A 31 5.050 3.878 3.641 1.00 1.00 N ATOM 410 CA ASN A 31 6.122 4.525 4.437 1.00 1.00 C ATOM 411 C ASN A 31 7.298 4.963 3.567 1.00 1.00 C ATOM 412 O ASN A 31 7.243 4.920 2.352 1.00 1.00 O ATOM 413 CB ASN A 31 6.632 3.495 5.441 1.00 1.00 C ATOM 414 CG ASN A 31 7.683 2.606 4.770 1.00 1.00 C ATOM 415 OD1 ASN A 31 7.384 1.545 4.261 1.00 1.00 O ATOM 416 ND2 ASN A 31 8.926 3.003 4.751 1.00 1.00 N ATOM 0 H ASN A 31 5.272 2.947 3.289 1.00 1.00 H new ATOM 0 HA ASN A 31 5.711 5.412 4.919 1.00 1.00 H new ATOM 0 HB2 ASN A 31 7.064 3.998 6.306 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.805 2.886 5.806 1.00 1.00 H new ATOM 0 HD21 ASN A 31 9.640 2.423 4.310 1.00 1.00 H new ATOM 0 HD22 ASN A 31 9.184 3.893 5.177 1.00 1.00 H new ATOM 423 N GLY A 32 8.343 5.375 4.234 1.00 1.00 N ATOM 424 CA GLY A 32 9.566 5.835 3.520 1.00 1.00 C ATOM 425 C GLY A 32 9.319 7.199 2.894 1.00 1.00 C ATOM 426 O GLY A 32 9.885 8.196 3.302 1.00 1.00 O ATOM 0 H GLY A 32 8.400 5.412 5.252 1.00 1.00 H new ATOM 0 HA2 GLY A 32 10.404 5.891 4.215 1.00 1.00 H new ATOM 0 HA3 GLY A 32 9.839 5.115 2.748 1.00 1.00 H new ATOM 430 N LYS A 33 8.473 7.205 1.918 1.00 1.00 N ATOM 431 CA LYS A 33 8.147 8.466 1.224 1.00 1.00 C ATOM 432 C LYS A 33 6.970 8.245 0.286 1.00 1.00 C ATOM 433 O LYS A 33 6.116 9.096 0.132 1.00 1.00 O ATOM 434 CB LYS A 33 9.363 8.846 0.394 1.00 1.00 C ATOM 435 CG LYS A 33 9.040 10.072 -0.466 1.00 1.00 C ATOM 436 CD LYS A 33 10.197 11.070 -0.370 1.00 1.00 C ATOM 437 CE LYS A 33 9.872 12.306 -1.213 1.00 1.00 C ATOM 438 NZ LYS A 33 11.032 13.241 -1.236 1.00 1.00 N ATOM 0 H LYS A 33 7.987 6.380 1.566 1.00 1.00 H new ATOM 0 HA LYS A 33 7.891 9.244 1.943 1.00 1.00 H new ATOM 0 HB2 LYS A 33 10.208 9.061 1.048 1.00 1.00 H new ATOM 0 HB3 LYS A 33 9.656 8.011 -0.242 1.00 1.00 H new ATOM 0 HG2 LYS A 33 8.886 9.774 -1.503 1.00 1.00 H new ATOM 0 HG3 LYS A 33 8.114 10.536 -0.127 1.00 1.00 H new ATOM 0 HD2 LYS A 33 10.359 11.357 0.669 1.00 1.00 H new ATOM 0 HD3 LYS A 33 11.120 10.609 -0.721 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.620 12.004 -2.230 1.00 1.00 H new ATOM 0 HE3 LYS A 33 8.997 12.812 -0.805 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 10.795 14.074 -1.812 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 11.254 13.543 -0.266 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 11.858 12.760 -1.646 1.00 1.00 H new ATOM 452 N ALA A 34 6.955 7.092 -0.322 1.00 1.00 N ATOM 453 CA ALA A 34 5.862 6.764 -1.254 1.00 1.00 C ATOM 454 C ALA A 34 5.935 5.292 -1.664 1.00 1.00 C ATOM 455 O ALA A 34 5.442 4.907 -2.707 1.00 1.00 O ATOM 456 CB ALA A 34 6.003 7.648 -2.503 1.00 1.00 C ATOM 0 H ALA A 34 7.661 6.364 -0.207 1.00 1.00 H new ATOM 0 HA ALA A 34 4.904 6.943 -0.767 1.00 1.00 H new ATOM 0 HB1 ALA A 34 5.201 7.418 -3.204 1.00 1.00 H new ATOM 0 HB2 ALA A 34 5.943 8.697 -2.215 1.00 1.00 H new ATOM 0 HB3 ALA A 34 6.966 7.457 -2.977 1.00 1.00 H new ATOM 462 N VAL A 35 6.541 4.495 -0.821 1.00 1.00 N ATOM 463 CA VAL A 35 6.665 3.047 -1.130 1.00 1.00 C ATOM 464 C VAL A 35 5.585 2.250 -0.406 1.00 1.00 C ATOM 465 O VAL A 35 5.574 2.169 0.805 1.00 1.00 O ATOM 466 CB VAL A 35 8.041 2.572 -0.650 1.00 1.00 C ATOM 467 CG1 VAL A 35 8.217 1.093 -0.998 1.00 1.00 C ATOM 468 CG2 VAL A 35 9.126 3.392 -1.355 1.00 1.00 C ATOM 0 H VAL A 35 6.953 4.788 0.065 1.00 1.00 H new ATOM 0 HA VAL A 35 6.551 2.894 -2.203 1.00 1.00 H new ATOM 0 HB VAL A 35 8.121 2.703 0.429 1.00 1.00 H new ATOM 0 HG11 VAL A 35 9.195 0.753 -0.658 1.00 1.00 H new ATOM 0 HG12 VAL A 35 7.439 0.509 -0.507 1.00 1.00 H new ATOM 0 HG13 VAL A 35 8.143 0.962 -2.078 1.00 1.00 H new ATOM 0 HG21 VAL A 35 10.109 3.060 -1.019 1.00 1.00 H new ATOM 0 HG22 VAL A 35 9.045 3.252 -2.433 1.00 1.00 H new ATOM 0 HG23 VAL A 35 8.998 4.448 -1.115 1.00 1.00 H new ATOM 478 N CYS A 36 4.698 1.673 -1.169 1.00 1.00 N ATOM 479 CA CYS A 36 3.608 0.878 -0.552 1.00 1.00 C ATOM 480 C CYS A 36 4.123 -0.437 0.025 1.00 1.00 C ATOM 481 O CYS A 36 4.346 -1.389 -0.698 1.00 1.00 O ATOM 482 CB CYS A 36 2.579 0.562 -1.638 1.00 1.00 C ATOM 483 SG CYS A 36 1.293 -0.646 -1.242 1.00 1.00 S ATOM 0 H CYS A 36 4.683 1.719 -2.188 1.00 1.00 H new ATOM 0 HA CYS A 36 3.173 1.458 0.262 1.00 1.00 H new ATOM 0 HB2 CYS A 36 2.090 1.494 -1.919 1.00 1.00 H new ATOM 0 HB3 CYS A 36 3.116 0.206 -2.517 1.00 1.00 H new ATOM 488 N VAL A 37 4.299 -0.460 1.320 1.00 1.00 N ATOM 489 CA VAL A 37 4.794 -1.698 1.982 1.00 1.00 C ATOM 490 C VAL A 37 3.657 -2.369 2.751 1.00 1.00 C ATOM 491 O VAL A 37 2.995 -1.737 3.548 1.00 1.00 O ATOM 492 CB VAL A 37 5.899 -1.308 2.971 1.00 1.00 C ATOM 493 CG1 VAL A 37 6.447 -2.571 3.635 1.00 1.00 C ATOM 494 CG2 VAL A 37 7.029 -0.606 2.212 1.00 1.00 C ATOM 0 H VAL A 37 4.121 0.326 1.946 1.00 1.00 H new ATOM 0 HA VAL A 37 5.175 -2.389 1.230 1.00 1.00 H new ATOM 0 HB VAL A 37 5.495 -0.639 3.731 1.00 1.00 H new ATOM 0 HG11 VAL A 37 7.233 -2.300 4.339 1.00 1.00 H new ATOM 0 HG12 VAL A 37 5.643 -3.081 4.167 1.00 1.00 H new ATOM 0 HG13 VAL A 37 6.856 -3.235 2.873 1.00 1.00 H new ATOM 0 HG21 VAL A 37 7.818 -0.326 2.911 1.00 1.00 H new ATOM 0 HG22 VAL A 37 7.435 -1.280 1.458 1.00 1.00 H new ATOM 0 HG23 VAL A 37 6.640 0.289 1.727 1.00 1.00 H new ATOM 504 N CYS A 38 3.448 -3.636 2.501 1.00 1.00 N ATOM 505 CA CYS A 38 2.357 -4.335 3.214 1.00 1.00 C ATOM 506 C CYS A 38 2.581 -4.350 4.724 1.00 1.00 C ATOM 507 O CYS A 38 3.566 -3.835 5.216 1.00 1.00 O ATOM 508 CB CYS A 38 2.279 -5.779 2.714 1.00 1.00 C ATOM 509 SG CYS A 38 1.220 -6.149 1.281 1.00 1.00 S ATOM 0 H CYS A 38 3.981 -4.204 1.842 1.00 1.00 H new ATOM 0 HA CYS A 38 1.429 -3.800 3.013 1.00 1.00 H new ATOM 0 HB2 CYS A 38 3.292 -6.099 2.469 1.00 1.00 H new ATOM 0 HB3 CYS A 38 1.941 -6.399 3.544 1.00 1.00 H new ATOM 514 N ARG A 39 1.656 -4.946 5.430 1.00 1.00 N ATOM 515 CA ARG A 39 1.778 -5.013 6.897 1.00 1.00 C ATOM 516 C ARG A 39 1.107 -6.275 7.436 1.00 1.00 C ATOM 517 O ARG A 39 -0.068 -6.516 7.189 1.00 1.00 O ATOM 518 CB ARG A 39 1.074 -3.795 7.506 1.00 1.00 C ATOM 519 CG ARG A 39 2.116 -2.873 8.146 1.00 1.00 C ATOM 520 CD ARG A 39 1.401 -1.717 8.852 1.00 1.00 C ATOM 521 NE ARG A 39 1.908 -1.620 10.249 1.00 1.00 N ATOM 522 CZ ARG A 39 1.111 -1.908 11.242 1.00 1.00 C ATOM 523 NH1 ARG A 39 0.547 -3.086 11.278 1.00 1.00 N ATOM 524 NH2 ARG A 39 0.906 -1.011 12.166 1.00 1.00 N ATOM 0 H ARG A 39 0.822 -5.388 5.043 1.00 1.00 H new ATOM 0 HA ARG A 39 2.835 -5.028 7.161 1.00 1.00 H new ATOM 0 HB2 ARG A 39 0.521 -3.258 6.735 1.00 1.00 H new ATOM 0 HB3 ARG A 39 0.349 -4.116 8.253 1.00 1.00 H new ATOM 0 HG2 ARG A 39 2.723 -3.431 8.859 1.00 1.00 H new ATOM 0 HG3 ARG A 39 2.793 -2.486 7.385 1.00 1.00 H new ATOM 0 HD2 ARG A 39 1.579 -0.782 8.320 1.00 1.00 H new ATOM 0 HD3 ARG A 39 0.324 -1.883 8.852 1.00 1.00 H new ATOM 0 HE ARG A 39 2.870 -1.331 10.428 1.00 1.00 H new ATOM 0 HH11 ARG A 39 0.732 -3.763 10.538 1.00 1.00 H new ATOM 0 HH12 ARG A 39 -0.079 -3.329 12.046 1.00 1.00 H new ATOM 0 HH21 ARG A 39 1.365 -0.102 12.105 1.00 1.00 H new ATOM 0 HH22 ARG A 39 0.286 -1.218 12.949 1.00 1.00 H new ATOM 538 N ASN A 40 1.867 -7.049 8.175 1.00 1.00 N ATOM 539 CA ASN A 40 1.322 -8.292 8.742 1.00 1.00 C ATOM 540 C ASN A 40 1.827 -8.510 10.169 1.00 1.00 C ATOM 541 O ASN A 40 1.251 -9.366 10.822 1.00 1.00 O ATOM 542 CB ASN A 40 1.787 -9.458 7.867 1.00 1.00 C ATOM 543 CG ASN A 40 1.319 -10.770 8.475 1.00 1.00 C ATOM 544 OD1 ASN A 40 0.187 -10.912 8.888 1.00 1.00 O ATOM 545 ND2 ASN A 40 2.169 -11.749 8.546 1.00 1.00 N ATOM 546 OXT ASN A 40 2.760 -7.810 10.527 1.00 1.00 O ATOM 0 H ASN A 40 2.843 -6.860 8.402 1.00 1.00 H new ATOM 0 HA ASN A 40 0.234 -8.228 8.768 1.00 1.00 H new ATOM 0 HB2 ASN A 40 1.388 -9.350 6.858 1.00 1.00 H new ATOM 0 HB3 ASN A 40 2.874 -9.452 7.783 1.00 1.00 H new ATOM 0 HD21 ASN A 40 1.886 -12.642 8.950 1.00 1.00 H new ATOM 0 HD22 ASN A 40 3.120 -11.625 8.198 1.00 1.00 H new TER 553 ASN A 40