USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 1 CYS N :NH3+ -138:sc= 0.789 (180deg=0.188) USER MOD Single : A 5 HIS : no HD1:sc= -0.623 X(o=-0.62,f=-0.35) USER MOD Single : A 7 SER OG : rot 25:sc= 1.25 USER MOD Single : A 11 GLN : amide:sc= -0.0223 X(o=-0.022,f=0) USER MOD Single : A 12 GLN : amide:sc= -3.07! C(o=-3.1!,f=-7.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.1!) USER MOD Single : A 32 TYR OH : rot 130:sc= -1.12 USER MOD Single : A 35 LYS NZ :NH3+ 151:sc= -2.75 (180deg=-4.61!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0749 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.1!) USER MOD Single : A 44 SER OG : rot 91:sc= -0.928 USER MOD Single : A 46 THR OG1 : rot -49:sc= -0.353! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.646 -3.675 3.627 1.00 0.00 N ATOM 2 CA CYS A 1 -11.187 -3.443 3.463 1.00 0.00 C ATOM 3 C CYS A 1 -10.845 -3.072 2.022 1.00 0.00 C ATOM 4 O CYS A 1 -11.734 -2.912 1.185 1.00 0.00 O ATOM 5 CB CYS A 1 -10.437 -4.712 3.881 1.00 0.00 C ATOM 6 SG CYS A 1 -11.206 -6.261 3.311 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.969 -3.240 4.515 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.157 -3.250 2.827 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.834 -4.698 3.654 1.00 0.00 H new ATOM 0 HA CYS A 1 -10.885 -2.608 4.095 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.419 -4.662 3.494 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -10.364 -4.735 4.968 1.00 0.00 H new ATOM 11 N VAL A 2 -9.553 -2.929 1.742 1.00 0.00 N ATOM 12 CA VAL A 2 -9.092 -2.568 0.403 1.00 0.00 C ATOM 13 C VAL A 2 -8.703 -3.797 -0.401 1.00 0.00 C ATOM 14 O VAL A 2 -8.543 -4.887 0.146 1.00 0.00 O ATOM 15 CB VAL A 2 -7.892 -1.600 0.460 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.694 -0.906 -0.878 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.080 -0.578 1.570 1.00 0.00 C ATOM 0 H VAL A 2 -8.805 -3.057 2.424 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.927 -2.070 -0.090 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.996 -2.182 0.677 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.843 -0.228 -0.814 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.507 -1.652 -1.651 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.590 -0.339 -1.130 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.223 0.095 1.594 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.988 -0.004 1.386 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.164 -1.092 2.527 1.00 0.00 H new ATOM 27 N ARG A 3 -8.560 -3.617 -1.709 1.00 0.00 N ATOM 28 CA ARG A 3 -8.202 -4.716 -2.586 1.00 0.00 C ATOM 29 C ARG A 3 -6.716 -5.042 -2.470 1.00 0.00 C ATOM 30 O ARG A 3 -6.059 -4.644 -1.510 1.00 0.00 O ATOM 31 CB ARG A 3 -8.558 -4.380 -4.037 1.00 0.00 C ATOM 32 CG ARG A 3 -9.917 -3.714 -4.196 1.00 0.00 C ATOM 33 CD ARG A 3 -10.240 -3.442 -5.657 1.00 0.00 C ATOM 34 NE ARG A 3 -11.408 -4.194 -6.109 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.914 -4.112 -7.337 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.357 -3.313 -8.240 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.978 -4.831 -7.666 1.00 0.00 N ATOM 0 H ARG A 3 -8.687 -2.722 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.771 -5.594 -2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.791 -3.723 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.541 -5.296 -4.627 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.688 -4.352 -3.765 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.931 -2.777 -3.639 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.419 -2.376 -5.796 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.380 -3.704 -6.273 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.863 -4.819 -5.444 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.537 -2.758 -7.994 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.749 -3.254 -9.180 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.410 -5.448 -6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.365 -4.767 -8.608 1.00 0.00 H new ATOM 51 N LEU A 4 -6.197 -5.773 -3.449 1.00 0.00 N ATOM 52 CA LEU A 4 -4.797 -6.163 -3.454 1.00 0.00 C ATOM 53 C LEU A 4 -3.888 -4.954 -3.639 1.00 0.00 C ATOM 54 O LEU A 4 -2.782 -4.909 -3.100 1.00 0.00 O ATOM 55 CB LEU A 4 -4.547 -7.169 -4.572 1.00 0.00 C ATOM 56 CG LEU A 4 -3.130 -7.727 -4.618 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.009 -8.957 -3.732 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.728 -8.050 -6.049 1.00 0.00 C ATOM 0 H LEU A 4 -6.729 -6.108 -4.252 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.567 -6.618 -2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.246 -7.998 -4.460 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.767 -6.693 -5.527 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.449 -6.966 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.990 -9.340 -3.779 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.249 -8.689 -2.703 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.701 -9.724 -4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.713 -8.447 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.413 -8.791 -6.461 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.770 -7.143 -6.652 1.00 0.00 H new ATOM 70 N HIS A 5 -4.359 -3.977 -4.401 1.00 0.00 N ATOM 71 CA HIS A 5 -3.592 -2.773 -4.653 1.00 0.00 C ATOM 72 C HIS A 5 -4.499 -1.598 -5.004 1.00 0.00 C ATOM 73 O HIS A 5 -4.307 -0.933 -6.023 1.00 0.00 O ATOM 74 CB HIS A 5 -2.572 -3.009 -5.770 1.00 0.00 C ATOM 75 CG HIS A 5 -3.104 -3.822 -6.909 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.322 -4.687 -7.646 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.350 -3.902 -7.435 1.00 0.00 C ATOM 78 CE1 HIS A 5 -3.063 -5.262 -8.577 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.296 -4.804 -8.470 1.00 0.00 N ATOM 0 H HIS A 5 -5.272 -3.998 -4.855 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.058 -2.523 -3.736 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.233 -2.045 -6.150 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.699 -3.512 -5.353 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.222 -3.359 -7.103 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.718 -5.984 -9.302 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.082 -5.076 -9.060 1.00 0.00 H new ATOM 88 N GLU A 6 -5.482 -1.340 -4.147 1.00 0.00 N ATOM 89 CA GLU A 6 -6.412 -0.236 -4.361 1.00 0.00 C ATOM 90 C GLU A 6 -6.100 0.920 -3.416 1.00 0.00 C ATOM 91 O GLU A 6 -5.154 0.852 -2.629 1.00 0.00 O ATOM 92 CB GLU A 6 -7.854 -0.706 -4.161 1.00 0.00 C ATOM 93 CG GLU A 6 -8.792 -0.281 -5.278 1.00 0.00 C ATOM 94 CD GLU A 6 -8.373 -0.826 -6.630 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.714 -1.886 -6.664 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.704 -0.194 -7.654 1.00 0.00 O ATOM 0 H GLU A 6 -5.655 -1.879 -3.299 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.297 0.114 -5.387 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.865 -1.793 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.227 -0.314 -3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.802 -0.623 -5.050 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.827 0.807 -5.324 1.00 0.00 H new ATOM 103 N SER A 7 -6.898 1.979 -3.497 1.00 0.00 N ATOM 104 CA SER A 7 -6.705 3.150 -2.648 1.00 0.00 C ATOM 105 C SER A 7 -7.619 3.097 -1.428 1.00 0.00 C ATOM 106 O SER A 7 -8.748 2.609 -1.506 1.00 0.00 O ATOM 107 CB SER A 7 -6.968 4.431 -3.442 1.00 0.00 C ATOM 108 OG SER A 7 -6.326 5.543 -2.843 1.00 0.00 O ATOM 0 H SER A 7 -7.685 2.051 -4.142 1.00 0.00 H new ATOM 0 HA SER A 7 -5.671 3.150 -2.303 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.611 4.308 -4.465 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.041 4.614 -3.499 1.00 0.00 H new ATOM 0 HG SER A 7 -5.562 5.233 -2.312 1.00 0.00 H new ATOM 114 N CYS A 8 -7.124 3.601 -0.302 1.00 0.00 N ATOM 115 CA CYS A 8 -7.896 3.611 0.937 1.00 0.00 C ATOM 116 C CYS A 8 -8.312 5.031 1.317 1.00 0.00 C ATOM 117 O CYS A 8 -9.278 5.223 2.054 1.00 0.00 O ATOM 118 CB CYS A 8 -7.085 2.986 2.073 1.00 0.00 C ATOM 119 SG CYS A 8 -5.511 3.838 2.418 1.00 0.00 S ATOM 0 H CYS A 8 -6.192 4.008 -0.221 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.798 3.022 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.691 2.983 2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.876 1.945 1.826 1.00 0.00 H new ATOM 124 N LEU A 9 -7.572 6.017 0.801 1.00 0.00 N ATOM 125 CA LEU A 9 -7.836 7.438 1.065 1.00 0.00 C ATOM 126 C LEU A 9 -8.570 7.660 2.387 1.00 0.00 C ATOM 127 O LEU A 9 -9.797 7.587 2.450 1.00 0.00 O ATOM 128 CB LEU A 9 -8.644 8.051 -0.084 1.00 0.00 C ATOM 129 CG LEU A 9 -9.634 7.104 -0.767 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.930 7.020 0.025 1.00 0.00 C ATOM 131 CD2 LEU A 9 -9.910 7.563 -2.192 1.00 0.00 C ATOM 0 H LEU A 9 -6.773 5.854 0.188 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.867 7.932 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.194 8.910 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.949 8.426 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.189 6.109 -0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.620 6.342 -0.477 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.720 6.647 1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.380 8.011 0.093 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.616 6.879 -2.664 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.334 8.567 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.979 7.571 -2.758 1.00 0.00 H new ATOM 143 N GLY A 10 -7.807 7.933 3.442 1.00 0.00 N ATOM 144 CA GLY A 10 -8.397 8.163 4.748 1.00 0.00 C ATOM 145 C GLY A 10 -7.754 7.320 5.833 1.00 0.00 C ATOM 146 O GLY A 10 -7.841 7.647 7.016 1.00 0.00 O ATOM 0 H GLY A 10 -6.789 7.999 3.415 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.300 9.217 5.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.464 7.942 4.705 1.00 0.00 H new ATOM 150 N GLN A 11 -7.107 6.229 5.426 1.00 0.00 N ATOM 151 CA GLN A 11 -6.442 5.328 6.366 1.00 0.00 C ATOM 152 C GLN A 11 -7.449 4.532 7.202 1.00 0.00 C ATOM 153 O GLN A 11 -7.060 3.731 8.051 1.00 0.00 O ATOM 154 CB GLN A 11 -5.509 6.110 7.289 1.00 0.00 C ATOM 155 CG GLN A 11 -4.664 7.146 6.566 1.00 0.00 C ATOM 156 CD GLN A 11 -3.984 8.108 7.521 1.00 0.00 C ATOM 157 OE1 GLN A 11 -2.757 8.128 7.632 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.778 8.913 8.216 1.00 0.00 N ATOM 0 H GLN A 11 -7.029 5.947 4.449 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.859 4.620 5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.103 6.609 8.055 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.850 5.410 7.803 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.908 6.639 5.966 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.294 7.708 5.877 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.789 8.863 8.093 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.377 9.582 8.873 1.00 0.00 H new ATOM 167 N GLN A 12 -8.742 4.744 6.955 1.00 0.00 N ATOM 168 CA GLN A 12 -9.784 4.033 7.686 1.00 0.00 C ATOM 169 C GLN A 12 -10.255 2.808 6.907 1.00 0.00 C ATOM 170 O GLN A 12 -11.369 2.326 7.111 1.00 0.00 O ATOM 171 CB GLN A 12 -10.973 4.957 7.980 1.00 0.00 C ATOM 172 CG GLN A 12 -11.157 6.088 6.978 1.00 0.00 C ATOM 173 CD GLN A 12 -11.382 5.587 5.566 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.470 5.599 4.738 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.601 5.143 5.282 1.00 0.00 N ATOM 0 H GLN A 12 -9.089 5.401 6.256 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.358 3.701 8.633 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.884 4.359 8.005 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.846 5.386 8.974 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.005 6.702 7.281 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.276 6.730 6.995 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.327 5.151 5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.812 4.794 4.347 1.00 0.00 H new ATOM 184 N VAL A 13 -9.406 2.311 6.012 1.00 0.00 N ATOM 185 CA VAL A 13 -9.745 1.146 5.204 1.00 0.00 C ATOM 186 C VAL A 13 -8.536 0.234 5.010 1.00 0.00 C ATOM 187 O VAL A 13 -7.755 0.419 4.077 1.00 0.00 O ATOM 188 CB VAL A 13 -10.283 1.565 3.821 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.773 0.353 3.045 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.392 2.595 3.971 1.00 0.00 C ATOM 0 H VAL A 13 -8.480 2.697 5.829 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.521 0.602 5.743 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.468 2.020 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.148 0.671 2.072 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.949 -0.347 2.905 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.573 -0.136 3.601 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.760 2.880 2.985 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.208 2.168 4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.003 3.476 4.481 1.00 0.00 H new ATOM 200 N PRO A 14 -8.363 -0.767 5.892 1.00 0.00 N ATOM 201 CA PRO A 14 -7.240 -1.706 5.803 1.00 0.00 C ATOM 202 C PRO A 14 -7.345 -2.619 4.590 1.00 0.00 C ATOM 203 O PRO A 14 -8.434 -2.859 4.072 1.00 0.00 O ATOM 204 CB PRO A 14 -7.344 -2.523 7.089 1.00 0.00 C ATOM 205 CG PRO A 14 -8.770 -2.409 7.508 1.00 0.00 C ATOM 206 CD PRO A 14 -9.244 -1.061 7.037 1.00 0.00 C ATOM 0 HA PRO A 14 -6.289 -1.185 5.692 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.065 -3.563 6.919 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.675 -2.135 7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.369 -3.207 7.069 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.865 -2.498 8.590 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.293 -1.085 6.741 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.151 -0.307 7.819 1.00 0.00 H new ATOM 214 N CYS A 15 -6.201 -3.122 4.143 1.00 0.00 N ATOM 215 CA CYS A 15 -6.155 -4.014 2.988 1.00 0.00 C ATOM 216 C CYS A 15 -6.836 -5.347 3.285 1.00 0.00 C ATOM 217 O CYS A 15 -6.716 -5.886 4.386 1.00 0.00 O ATOM 218 CB CYS A 15 -4.708 -4.257 2.561 1.00 0.00 C ATOM 219 SG CYS A 15 -4.543 -5.003 0.907 1.00 0.00 S ATOM 0 H CYS A 15 -5.291 -2.928 4.562 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.695 -3.529 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.171 -3.309 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.228 -4.908 3.292 1.00 0.00 H new ATOM 224 N CYS A 16 -7.540 -5.882 2.291 1.00 0.00 N ATOM 225 CA CYS A 16 -8.231 -7.159 2.437 1.00 0.00 C ATOM 226 C CYS A 16 -7.241 -8.326 2.469 1.00 0.00 C ATOM 227 O CYS A 16 -7.629 -9.467 2.721 1.00 0.00 O ATOM 228 CB CYS A 16 -9.217 -7.369 1.282 1.00 0.00 C ATOM 229 SG CYS A 16 -10.716 -6.331 1.345 1.00 0.00 S ATOM 0 H CYS A 16 -7.647 -5.449 1.374 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.773 -7.131 3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.699 -7.175 0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.519 -8.416 1.269 1.00 0.00 H new ATOM 234 N ASP A 17 -5.968 -8.046 2.190 1.00 0.00 N ATOM 235 CA ASP A 17 -4.946 -9.089 2.169 1.00 0.00 C ATOM 236 C ASP A 17 -4.170 -9.158 3.485 1.00 0.00 C ATOM 237 O ASP A 17 -3.709 -8.137 4.004 1.00 0.00 O ATOM 238 CB ASP A 17 -3.977 -8.850 1.009 1.00 0.00 C ATOM 239 CG ASP A 17 -3.030 -10.016 0.799 1.00 0.00 C ATOM 240 OD1 ASP A 17 -2.253 -10.325 1.726 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.065 -10.619 -0.296 1.00 0.00 O ATOM 0 H ASP A 17 -5.622 -7.110 1.977 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.456 -10.043 2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.544 -8.677 0.095 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.399 -7.946 1.202 1.00 0.00 H new ATOM 246 N PRO A 18 -3.992 -10.375 4.036 1.00 0.00 N ATOM 247 CA PRO A 18 -3.252 -10.574 5.283 1.00 0.00 C ATOM 248 C PRO A 18 -1.854 -9.976 5.201 1.00 0.00 C ATOM 249 O PRO A 18 -1.183 -10.081 4.174 1.00 0.00 O ATOM 250 CB PRO A 18 -3.181 -12.100 5.438 1.00 0.00 C ATOM 251 CG PRO A 18 -3.555 -12.653 4.104 1.00 0.00 C ATOM 252 CD PRO A 18 -4.479 -11.649 3.483 1.00 0.00 C ATOM 0 HA PRO A 18 -3.734 -10.085 6.129 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.180 -12.419 5.729 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.864 -12.448 6.213 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.672 -12.806 3.484 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.044 -13.622 4.207 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.423 -11.666 2.395 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.519 -11.836 3.751 1.00 0.00 H new ATOM 260 N CYS A 19 -1.425 -9.336 6.282 1.00 0.00 N ATOM 261 CA CYS A 19 -0.110 -8.706 6.327 1.00 0.00 C ATOM 262 C CYS A 19 -0.026 -7.535 5.343 1.00 0.00 C ATOM 263 O CYS A 19 1.050 -6.982 5.118 1.00 0.00 O ATOM 264 CB CYS A 19 0.988 -9.729 6.017 1.00 0.00 C ATOM 265 SG CYS A 19 2.682 -9.083 6.215 1.00 0.00 S ATOM 0 H CYS A 19 -1.968 -9.239 7.140 1.00 0.00 H new ATOM 0 HA CYS A 19 0.040 -8.320 7.335 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.861 -10.592 6.670 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.862 -10.082 4.994 1.00 0.00 H new ATOM 270 N ALA A 20 -1.165 -7.151 4.763 1.00 0.00 N ATOM 271 CA ALA A 20 -1.198 -6.042 3.818 1.00 0.00 C ATOM 272 C ALA A 20 -1.797 -4.802 4.469 1.00 0.00 C ATOM 273 O ALA A 20 -2.879 -4.856 5.051 1.00 0.00 O ATOM 274 CB ALA A 20 -1.984 -6.427 2.576 1.00 0.00 C ATOM 0 H ALA A 20 -2.070 -7.591 4.932 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.175 -5.811 3.520 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.999 -5.588 1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.512 -7.286 2.098 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.005 -6.684 2.857 1.00 0.00 H new ATOM 280 N THR A 21 -1.085 -3.683 4.374 1.00 0.00 N ATOM 281 CA THR A 21 -1.550 -2.433 4.963 1.00 0.00 C ATOM 282 C THR A 21 -1.434 -1.283 3.969 1.00 0.00 C ATOM 283 O THR A 21 -0.527 -1.255 3.137 1.00 0.00 O ATOM 284 CB THR A 21 -0.744 -2.113 6.225 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.266 -0.968 6.875 1.00 0.00 O ATOM 286 CG2 THR A 21 0.722 -1.858 5.951 1.00 0.00 C ATOM 0 H THR A 21 -0.186 -3.617 3.896 1.00 0.00 H new ATOM 0 HA THR A 21 -2.601 -2.554 5.227 1.00 0.00 H new ATOM 0 HB THR A 21 -0.829 -2.998 6.855 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.739 -0.780 7.680 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.234 -1.637 6.888 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.166 -2.742 5.494 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.823 -1.010 5.274 1.00 0.00 H new ATOM 294 N CYS A 22 -2.364 -0.338 4.059 1.00 0.00 N ATOM 295 CA CYS A 22 -2.372 0.816 3.169 1.00 0.00 C ATOM 296 C CYS A 22 -1.260 1.797 3.525 1.00 0.00 C ATOM 297 O CYS A 22 -0.932 1.981 4.697 1.00 0.00 O ATOM 298 CB CYS A 22 -3.725 1.524 3.229 1.00 0.00 C ATOM 299 SG CYS A 22 -4.103 2.533 1.760 1.00 0.00 S ATOM 0 H CYS A 22 -3.123 -0.349 4.741 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.199 0.455 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.509 0.777 3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.750 2.163 4.112 1.00 0.00 H new ATOM 304 N TYR A 23 -0.689 2.428 2.505 1.00 0.00 N ATOM 305 CA TYR A 23 0.378 3.399 2.704 1.00 0.00 C ATOM 306 C TYR A 23 0.317 4.489 1.638 1.00 0.00 C ATOM 307 O TYR A 23 -0.083 4.236 0.500 1.00 0.00 O ATOM 308 CB TYR A 23 1.747 2.705 2.691 1.00 0.00 C ATOM 309 CG TYR A 23 2.319 2.484 1.305 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.564 1.882 0.308 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.616 2.877 0.999 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.083 1.678 -0.956 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.143 2.678 -0.264 1.00 0.00 C ATOM 314 CZ TYR A 23 3.373 2.079 -1.237 1.00 0.00 C ATOM 315 OH TYR A 23 3.893 1.878 -2.494 1.00 0.00 O ATOM 0 H TYR A 23 -0.949 2.283 1.529 1.00 0.00 H new ATOM 0 HA TYR A 23 0.240 3.866 3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.450 3.303 3.271 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.658 1.742 3.193 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.554 1.568 0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.223 3.346 1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.482 1.207 -1.720 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.153 2.990 -0.486 1.00 0.00 H new ATOM 0 HH TYR A 23 4.812 2.218 -2.526 1.00 0.00 H new ATOM 325 N CYS A 24 0.711 5.701 2.016 1.00 0.00 N ATOM 326 CA CYS A 24 0.696 6.830 1.095 1.00 0.00 C ATOM 327 C CYS A 24 2.095 7.124 0.564 1.00 0.00 C ATOM 328 O CYS A 24 3.056 7.198 1.329 1.00 0.00 O ATOM 329 CB CYS A 24 0.132 8.071 1.790 1.00 0.00 C ATOM 330 SG CYS A 24 -1.408 7.769 2.714 1.00 0.00 S ATOM 0 H CYS A 24 1.044 5.926 2.953 1.00 0.00 H new ATOM 0 HA CYS A 24 0.057 6.568 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.883 8.464 2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.051 8.842 1.042 1.00 0.00 H new ATOM 335 N ARG A 25 2.201 7.296 -0.750 1.00 0.00 N ATOM 336 CA ARG A 25 3.483 7.586 -1.379 1.00 0.00 C ATOM 337 C ARG A 25 3.932 9.017 -1.092 1.00 0.00 C ATOM 338 O ARG A 25 5.068 9.393 -1.381 1.00 0.00 O ATOM 339 CB ARG A 25 3.406 7.350 -2.884 1.00 0.00 C ATOM 340 CG ARG A 25 4.360 6.274 -3.381 1.00 0.00 C ATOM 341 CD ARG A 25 5.286 6.804 -4.463 1.00 0.00 C ATOM 342 NE ARG A 25 4.709 6.659 -5.798 1.00 0.00 N ATOM 343 CZ ARG A 25 5.309 7.070 -6.913 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.502 7.650 -6.858 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.716 6.900 -8.086 1.00 0.00 N ATOM 0 H ARG A 25 1.415 7.240 -1.398 1.00 0.00 H new ATOM 0 HA ARG A 25 4.222 6.908 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.386 7.070 -3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.624 8.284 -3.402 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.952 5.898 -2.547 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.788 5.432 -3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.500 7.856 -4.273 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.236 6.272 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 25 3.793 6.217 -5.880 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.964 7.783 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.957 7.963 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.800 6.454 -8.134 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.176 7.215 -8.940 1.00 0.00 H new ATOM 359 N PHE A 26 3.035 9.805 -0.516 1.00 0.00 N ATOM 360 CA PHE A 26 3.328 11.187 -0.179 1.00 0.00 C ATOM 361 C PHE A 26 2.623 11.564 1.121 1.00 0.00 C ATOM 362 O PHE A 26 2.319 10.697 1.939 1.00 0.00 O ATOM 363 CB PHE A 26 2.890 12.110 -1.323 1.00 0.00 C ATOM 364 CG PHE A 26 3.942 13.104 -1.733 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.718 13.748 -0.781 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.151 13.395 -3.071 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.683 14.662 -1.159 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.116 14.306 -3.454 1.00 0.00 C ATOM 369 CZ PHE A 26 5.882 14.941 -2.497 1.00 0.00 C ATOM 0 H PHE A 26 2.091 9.505 -0.271 1.00 0.00 H new ATOM 0 HA PHE A 26 4.402 11.303 -0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.621 11.502 -2.187 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.992 12.648 -1.020 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.567 13.533 0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.552 12.904 -3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.281 15.158 -0.409 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.271 14.521 -4.501 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.636 15.655 -2.794 1.00 0.00 H new ATOM 379 N PHE A 27 2.354 12.851 1.307 1.00 0.00 N ATOM 380 CA PHE A 27 1.680 13.322 2.497 1.00 0.00 C ATOM 381 C PHE A 27 0.348 12.599 2.674 1.00 0.00 C ATOM 382 O PHE A 27 0.188 11.780 3.579 1.00 0.00 O ATOM 383 CB PHE A 27 1.455 14.835 2.412 1.00 0.00 C ATOM 384 CG PHE A 27 1.981 15.487 1.162 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.203 15.552 0.017 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.254 16.037 1.134 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.683 16.150 -1.132 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.740 16.637 -0.013 1.00 0.00 C ATOM 389 CZ PHE A 27 2.953 16.693 -1.147 1.00 0.00 C ATOM 0 H PHE A 27 2.596 13.585 0.642 1.00 0.00 H new ATOM 0 HA PHE A 27 2.308 13.109 3.362 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.386 15.033 2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.925 15.306 3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.209 15.130 0.023 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.873 15.996 2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.066 16.193 -2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.733 17.061 -0.022 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.330 17.161 -2.044 1.00 0.00 H new ATOM 399 N ASN A 28 -0.601 12.903 1.794 1.00 0.00 N ATOM 400 CA ASN A 28 -1.917 12.279 1.841 1.00 0.00 C ATOM 401 C ASN A 28 -2.578 12.315 0.467 1.00 0.00 C ATOM 402 O ASN A 28 -3.431 13.164 0.204 1.00 0.00 O ATOM 403 CB ASN A 28 -2.804 12.985 2.868 1.00 0.00 C ATOM 404 CG ASN A 28 -2.781 14.493 2.714 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.772 15.141 2.996 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.893 15.060 2.265 1.00 0.00 N ATOM 0 H ASN A 28 -0.482 13.579 1.039 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.791 11.238 2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.829 12.628 2.765 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.473 12.720 3.872 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.936 16.072 2.141 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.705 14.484 2.044 1.00 0.00 H new ATOM 413 N ALA A 29 -2.182 11.397 -0.412 1.00 0.00 N ATOM 414 CA ALA A 29 -2.746 11.347 -1.755 1.00 0.00 C ATOM 415 C ALA A 29 -2.707 9.934 -2.331 1.00 0.00 C ATOM 416 O ALA A 29 -3.749 9.310 -2.532 1.00 0.00 O ATOM 417 CB ALA A 29 -2.005 12.310 -2.671 1.00 0.00 C ATOM 0 H ALA A 29 -1.479 10.684 -0.219 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.792 11.648 -1.688 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.435 12.264 -3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.097 13.324 -2.283 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.952 12.032 -2.716 1.00 0.00 H new ATOM 423 N PHE A 30 -1.506 9.439 -2.604 1.00 0.00 N ATOM 424 CA PHE A 30 -1.343 8.103 -3.167 1.00 0.00 C ATOM 425 C PHE A 30 -1.350 7.041 -2.070 1.00 0.00 C ATOM 426 O PHE A 30 -0.350 6.360 -1.845 1.00 0.00 O ATOM 427 CB PHE A 30 -0.042 8.020 -3.968 1.00 0.00 C ATOM 428 CG PHE A 30 -0.220 8.304 -5.432 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.997 9.371 -5.856 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.389 7.504 -6.386 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.162 9.633 -7.202 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.227 7.761 -7.734 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.550 8.828 -8.142 1.00 0.00 C ATOM 0 H PHE A 30 -0.632 9.941 -2.445 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.185 7.913 -3.833 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.676 8.728 -3.554 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.386 7.025 -3.849 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.479 10.004 -5.126 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.998 6.669 -6.072 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.770 10.468 -7.519 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.707 7.129 -8.467 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.678 9.032 -9.195 1.00 0.00 H new ATOM 443 N CYS A 31 -2.489 6.902 -1.396 1.00 0.00 N ATOM 444 CA CYS A 31 -2.629 5.922 -0.324 1.00 0.00 C ATOM 445 C CYS A 31 -3.306 4.653 -0.834 1.00 0.00 C ATOM 446 O CYS A 31 -4.507 4.645 -1.108 1.00 0.00 O ATOM 447 CB CYS A 31 -3.433 6.513 0.835 1.00 0.00 C ATOM 448 SG CYS A 31 -2.870 8.164 1.362 1.00 0.00 S ATOM 0 H CYS A 31 -3.327 7.455 -1.574 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.632 5.663 0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.481 6.574 0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.378 5.833 1.685 1.00 0.00 H new ATOM 453 N TYR A 32 -2.528 3.581 -0.960 1.00 0.00 N ATOM 454 CA TYR A 32 -3.058 2.306 -1.439 1.00 0.00 C ATOM 455 C TYR A 32 -2.522 1.143 -0.611 1.00 0.00 C ATOM 456 O TYR A 32 -1.602 1.308 0.187 1.00 0.00 O ATOM 457 CB TYR A 32 -2.713 2.097 -2.919 1.00 0.00 C ATOM 458 CG TYR A 32 -1.514 2.887 -3.395 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.309 2.842 -2.706 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.589 3.681 -4.533 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.788 3.563 -3.139 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.496 4.404 -4.973 1.00 0.00 C ATOM 463 CZ TYR A 32 0.690 4.343 -4.271 1.00 0.00 C ATOM 464 OH TYR A 32 1.779 5.062 -4.705 1.00 0.00 O ATOM 0 H TYR A 32 -1.532 3.569 -0.738 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.142 2.337 -1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.527 1.037 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.577 2.371 -3.524 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.228 2.234 -1.817 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.517 3.734 -5.083 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.718 3.515 -2.592 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.570 5.013 -5.862 1.00 0.00 H new ATOM 0 HH TYR A 32 1.924 4.892 -5.659 1.00 0.00 H new ATOM 474 N CYS A 33 -3.109 -0.035 -0.804 1.00 0.00 N ATOM 475 CA CYS A 33 -2.692 -1.226 -0.069 1.00 0.00 C ATOM 476 C CYS A 33 -1.247 -1.596 -0.391 1.00 0.00 C ATOM 477 O CYS A 33 -0.776 -1.397 -1.510 1.00 0.00 O ATOM 478 CB CYS A 33 -3.619 -2.407 -0.390 1.00 0.00 C ATOM 479 SG CYS A 33 -2.954 -4.038 0.091 1.00 0.00 S ATOM 0 H CYS A 33 -3.873 -0.191 -1.462 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.758 -1.000 0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.572 -2.253 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.823 -2.413 -1.461 1.00 0.00 H new ATOM 484 N ARG A 34 -0.556 -2.147 0.602 1.00 0.00 N ATOM 485 CA ARG A 34 0.830 -2.564 0.441 1.00 0.00 C ATOM 486 C ARG A 34 1.061 -3.908 1.124 1.00 0.00 C ATOM 487 O ARG A 34 0.869 -4.042 2.332 1.00 0.00 O ATOM 488 CB ARG A 34 1.775 -1.512 1.022 1.00 0.00 C ATOM 489 CG ARG A 34 3.247 -1.864 0.866 1.00 0.00 C ATOM 490 CD ARG A 34 3.942 -1.981 2.215 1.00 0.00 C ATOM 491 NE ARG A 34 3.936 -0.715 2.943 1.00 0.00 N ATOM 492 CZ ARG A 34 4.768 0.292 2.686 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.673 0.183 1.722 1.00 0.00 N ATOM 494 NH2 ARG A 34 4.695 1.410 3.395 1.00 0.00 N ATOM 0 H ARG A 34 -0.938 -2.315 1.533 1.00 0.00 H new ATOM 0 HA ARG A 34 1.037 -2.670 -0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.585 -0.556 0.534 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.552 -1.380 2.081 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.341 -2.806 0.325 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.742 -1.101 0.266 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.447 -2.746 2.813 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.971 -2.309 2.066 1.00 0.00 H new ATOM 0 HE ARG A 34 3.254 -0.595 3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.734 -0.675 1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.308 0.957 1.529 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.001 1.499 4.138 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.333 2.181 3.198 1.00 0.00 H new ATOM 508 N LYS A 35 1.468 -4.905 0.342 1.00 0.00 N ATOM 509 CA LYS A 35 1.716 -6.241 0.876 1.00 0.00 C ATOM 510 C LYS A 35 3.123 -6.366 1.464 1.00 0.00 C ATOM 511 O LYS A 35 3.620 -7.474 1.662 1.00 0.00 O ATOM 512 CB LYS A 35 1.514 -7.291 -0.218 1.00 0.00 C ATOM 513 CG LYS A 35 0.137 -7.937 -0.192 1.00 0.00 C ATOM 514 CD LYS A 35 -0.287 -8.400 -1.576 1.00 0.00 C ATOM 515 CE LYS A 35 0.432 -9.677 -1.981 1.00 0.00 C ATOM 516 NZ LYS A 35 0.431 -10.686 -0.885 1.00 0.00 N ATOM 0 H LYS A 35 1.633 -4.813 -0.660 1.00 0.00 H new ATOM 0 HA LYS A 35 1.002 -6.411 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.670 -6.825 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.273 -8.066 -0.111 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.145 -8.787 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.593 -7.225 0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.364 -8.567 -1.591 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.076 -7.616 -2.303 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.048 -10.099 -2.864 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.460 -9.443 -2.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.459 -11.642 -1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.265 -10.543 -0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.432 -10.578 -0.315 1.00 0.00 H new ATOM 530 N LEU A 36 3.759 -5.232 1.746 1.00 0.00 N ATOM 531 CA LEU A 36 5.098 -5.232 2.312 1.00 0.00 C ATOM 532 C LEU A 36 6.084 -5.926 1.387 1.00 0.00 C ATOM 533 O LEU A 36 6.036 -7.142 1.200 1.00 0.00 O ATOM 534 CB LEU A 36 5.095 -5.901 3.684 1.00 0.00 C ATOM 535 CG LEU A 36 4.782 -4.950 4.836 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.409 -5.247 5.421 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.854 -5.036 5.912 1.00 0.00 C ATOM 0 H LEU A 36 3.366 -4.304 1.591 1.00 0.00 H new ATOM 0 HA LEU A 36 5.416 -4.196 2.427 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.362 -6.707 3.682 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.070 -6.357 3.857 1.00 0.00 H new ATOM 0 HG LEU A 36 4.773 -3.933 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.206 -4.558 6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.650 -5.125 4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.386 -6.271 5.794 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.611 -4.350 6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.900 -6.054 6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.820 -4.766 5.486 1.00 0.00 H new ATOM 549 N GLY A 37 6.978 -5.136 0.813 1.00 0.00 N ATOM 550 CA GLY A 37 7.975 -5.673 -0.093 1.00 0.00 C ATOM 551 C GLY A 37 9.134 -6.327 0.635 1.00 0.00 C ATOM 552 O GLY A 37 10.293 -5.982 0.407 1.00 0.00 O ATOM 0 H GLY A 37 7.032 -4.128 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.506 -6.404 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.355 -4.871 -0.726 1.00 0.00 H new ATOM 556 N THR A 38 8.823 -7.279 1.511 1.00 0.00 N ATOM 557 CA THR A 38 9.846 -7.984 2.269 1.00 0.00 C ATOM 558 C THR A 38 10.298 -9.237 1.525 1.00 0.00 C ATOM 559 O THR A 38 9.917 -10.353 1.876 1.00 0.00 O ATOM 560 CB THR A 38 9.320 -8.359 3.656 1.00 0.00 C ATOM 561 OG1 THR A 38 7.903 -8.347 3.676 1.00 0.00 O ATOM 562 CG2 THR A 38 9.800 -7.429 4.749 1.00 0.00 C ATOM 0 H THR A 38 7.869 -7.578 1.712 1.00 0.00 H new ATOM 0 HA THR A 38 10.702 -7.320 2.385 1.00 0.00 H new ATOM 0 HB THR A 38 9.710 -9.358 3.852 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.586 -8.591 4.571 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.391 -7.751 5.707 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.889 -7.452 4.794 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.467 -6.414 4.535 1.00 0.00 H new ATOM 570 N ALA A 39 11.109 -9.041 0.492 1.00 0.00 N ATOM 571 CA ALA A 39 11.613 -10.151 -0.309 1.00 0.00 C ATOM 572 C ALA A 39 12.453 -11.110 0.530 1.00 0.00 C ATOM 573 O ALA A 39 12.695 -12.249 0.130 1.00 0.00 O ATOM 574 CB ALA A 39 12.419 -9.630 -1.487 1.00 0.00 C ATOM 0 H ALA A 39 11.432 -8.122 0.189 1.00 0.00 H new ATOM 0 HA ALA A 39 10.754 -10.706 -0.687 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.788 -10.470 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.785 -9.001 -2.112 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.263 -9.045 -1.120 1.00 0.00 H new ATOM 580 N MET A 40 12.897 -10.644 1.691 1.00 0.00 N ATOM 581 CA MET A 40 13.709 -11.464 2.582 1.00 0.00 C ATOM 582 C MET A 40 12.828 -12.342 3.465 1.00 0.00 C ATOM 583 O MET A 40 13.134 -13.512 3.696 1.00 0.00 O ATOM 584 CB MET A 40 14.600 -10.576 3.454 1.00 0.00 C ATOM 585 CG MET A 40 15.941 -10.248 2.815 1.00 0.00 C ATOM 586 SD MET A 40 16.041 -8.542 2.240 1.00 0.00 S ATOM 587 CE MET A 40 17.163 -7.843 3.448 1.00 0.00 C ATOM 0 H MET A 40 12.709 -9.703 2.037 1.00 0.00 H new ATOM 0 HA MET A 40 14.338 -12.110 1.970 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.073 -9.647 3.670 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.773 -11.074 4.408 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.737 -10.431 3.537 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.112 -10.921 1.975 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.325 -6.788 3.226 1.00 0.00 H new ATOM 0 HE2 MET A 40 16.733 -7.942 4.445 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.115 -8.372 3.409 1.00 0.00 H new ATOM 597 N ASN A 41 11.732 -11.771 3.955 1.00 0.00 N ATOM 598 CA ASN A 41 10.806 -12.503 4.812 1.00 0.00 C ATOM 599 C ASN A 41 9.379 -11.980 4.647 1.00 0.00 C ATOM 600 O ASN A 41 8.840 -11.328 5.541 1.00 0.00 O ATOM 601 CB ASN A 41 11.236 -12.393 6.275 1.00 0.00 C ATOM 602 CG ASN A 41 12.174 -13.511 6.686 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.024 -14.653 6.254 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.151 -13.185 7.526 1.00 0.00 N ATOM 0 H ASN A 41 11.464 -10.804 3.773 1.00 0.00 H new ATOM 0 HA ASN A 41 10.826 -13.551 4.513 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.727 -11.433 6.436 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.352 -12.410 6.913 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.814 -13.895 7.837 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.238 -12.225 7.859 1.00 0.00 H new ATOM 611 N PRO A 42 8.748 -12.261 3.494 1.00 0.00 N ATOM 612 CA PRO A 42 7.382 -11.817 3.213 1.00 0.00 C ATOM 613 C PRO A 42 6.334 -12.725 3.850 1.00 0.00 C ATOM 614 O PRO A 42 6.608 -13.885 4.153 1.00 0.00 O ATOM 615 CB PRO A 42 7.309 -11.899 1.692 1.00 0.00 C ATOM 616 CG PRO A 42 8.222 -13.021 1.332 1.00 0.00 C ATOM 617 CD PRO A 42 9.317 -13.032 2.371 1.00 0.00 C ATOM 0 HA PRO A 42 7.175 -10.826 3.617 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.291 -12.092 1.354 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.627 -10.965 1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.686 -13.970 1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.636 -12.879 0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.572 -14.048 2.672 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.231 -12.573 1.993 1.00 0.00 H new ATOM 625 N CYS A 43 5.132 -12.190 4.047 1.00 0.00 N ATOM 626 CA CYS A 43 4.050 -12.930 4.636 1.00 0.00 C ATOM 627 C CYS A 43 3.356 -13.791 3.592 1.00 0.00 C ATOM 628 O CYS A 43 3.960 -14.685 3.000 1.00 0.00 O ATOM 629 CB CYS A 43 3.072 -11.939 5.251 1.00 0.00 C ATOM 630 SG CYS A 43 3.832 -10.748 6.400 1.00 0.00 S ATOM 0 H CYS A 43 4.893 -11.230 3.798 1.00 0.00 H new ATOM 0 HA CYS A 43 4.435 -13.598 5.407 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.579 -11.389 4.450 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.297 -12.493 5.781 1.00 0.00 H new ATOM 635 N SER A 44 2.089 -13.510 3.381 1.00 0.00 N ATOM 636 CA SER A 44 1.288 -14.243 2.420 1.00 0.00 C ATOM 637 C SER A 44 1.503 -13.711 1.006 1.00 0.00 C ATOM 638 O SER A 44 0.788 -12.815 0.555 1.00 0.00 O ATOM 639 CB SER A 44 -0.194 -14.165 2.791 1.00 0.00 C ATOM 640 OG SER A 44 -0.460 -13.021 3.584 1.00 0.00 O ATOM 0 H SER A 44 1.584 -12.770 3.868 1.00 0.00 H new ATOM 0 HA SER A 44 1.605 -15.286 2.445 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.798 -14.132 1.884 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.484 -15.064 3.335 1.00 0.00 H new ATOM 0 HG SER A 44 -0.696 -12.268 3.003 1.00 0.00 H new ATOM 646 N ARG A 45 2.491 -14.266 0.313 1.00 0.00 N ATOM 647 CA ARG A 45 2.799 -13.846 -1.048 1.00 0.00 C ATOM 648 C ARG A 45 3.494 -14.964 -1.819 1.00 0.00 C ATOM 649 O ARG A 45 4.723 -15.026 -1.870 1.00 0.00 O ATOM 650 CB ARG A 45 3.680 -12.594 -1.031 1.00 0.00 C ATOM 651 CG ARG A 45 3.297 -11.566 -2.082 1.00 0.00 C ATOM 652 CD ARG A 45 3.867 -11.924 -3.445 1.00 0.00 C ATOM 653 NE ARG A 45 5.268 -11.531 -3.574 1.00 0.00 N ATOM 654 CZ ARG A 45 5.896 -11.393 -4.739 1.00 0.00 C ATOM 655 NH1 ARG A 45 5.252 -11.617 -5.878 1.00 0.00 N ATOM 656 NH2 ARG A 45 7.171 -11.032 -4.767 1.00 0.00 N ATOM 0 H ARG A 45 3.092 -15.008 0.672 1.00 0.00 H new ATOM 0 HA ARG A 45 1.861 -13.613 -1.551 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.622 -12.132 -0.045 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.718 -12.888 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.211 -11.498 -2.147 1.00 0.00 H new ATOM 0 HG3 ARG A 45 3.661 -10.584 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.776 -12.998 -3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.280 -11.435 -4.223 1.00 0.00 H new ATOM 0 HE ARG A 45 5.796 -11.352 -2.720 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.271 -11.896 -5.863 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.738 -11.510 -6.768 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.672 -10.860 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.652 -10.926 -5.660 1.00 0.00 H new ATOM 670 N THR A 46 2.700 -15.846 -2.417 1.00 0.00 N ATOM 671 CA THR A 46 3.239 -16.962 -3.185 1.00 0.00 C ATOM 672 C THR A 46 2.181 -17.542 -4.121 1.00 0.00 C ATOM 673 O THR A 46 2.508 -18.487 -4.868 1.00 0.00 O ATOM 674 CB THR A 46 3.757 -18.052 -2.246 1.00 0.00 C ATOM 675 OG1 THR A 46 4.182 -17.494 -1.015 1.00 0.00 O ATOM 676 CG2 THR A 46 4.919 -18.834 -2.821 1.00 0.00 C ATOM 677 OXT THR A 46 1.035 -17.044 -4.097 1.00 0.00 O ATOM 0 H THR A 46 1.681 -15.809 -2.384 1.00 0.00 H new ATOM 0 HA THR A 46 4.066 -16.588 -3.788 1.00 0.00 H new ATOM 0 HB THR A 46 2.917 -18.732 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.770 -16.729 -1.188 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.238 -19.591 -2.105 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.609 -19.318 -3.747 1.00 0.00 H new ATOM 0 HG23 THR A 46 5.748 -18.156 -3.026 1.00 0.00 H new TER 685 THR A 46