USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 309 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+ 146:sc= 1.01 (180deg=0.0862) USER MOD Single : A 5 HIS : no HD1:sc= -1.38 X(o=-1.4,f=-1.6) USER MOD Single : A 7 SER OG : rot 180:sc= -0.21 USER MOD Single : A 11 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.0012) USER MOD Single : A 12 GLN : amide:sc= -3.02 K(o=-3,f=-7.1!) 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= -2.22 K(o=-2.2,f=-3!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 170:sc= -1.16 (180deg=-1.25) USER MOD Single : A 38 THR OG1 : rot 44:sc= -0.175 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.650 -3.917 3.154 1.00 0.00 N ATOM 2 CA CYS A 1 -11.269 -3.363 3.154 1.00 0.00 C ATOM 3 C CYS A 1 -10.833 -2.986 1.741 1.00 0.00 C ATOM 4 O CYS A 1 -11.664 -2.834 0.845 1.00 0.00 O ATOM 5 CB CYS A 1 -10.294 -4.400 3.743 1.00 0.00 C ATOM 6 SG CYS A 1 -11.065 -5.888 4.466 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.730 -4.650 3.888 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.330 -3.155 3.350 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.857 -4.334 2.224 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.258 -2.462 3.767 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.608 -4.714 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.695 -3.913 4.513 1.00 0.00 H new ATOM 11 N VAL A 2 -9.525 -2.841 1.547 1.00 0.00 N ATOM 12 CA VAL A 2 -8.978 -2.488 0.243 1.00 0.00 C ATOM 13 C VAL A 2 -8.581 -3.735 -0.526 1.00 0.00 C ATOM 14 O VAL A 2 -8.482 -4.823 0.043 1.00 0.00 O ATOM 15 CB VAL A 2 -7.752 -1.560 0.372 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.468 -0.860 -0.947 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.960 -0.542 1.486 1.00 0.00 C ATOM 0 H VAL A 2 -8.824 -2.963 2.278 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.760 -1.957 -0.299 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.887 -2.173 0.628 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.600 -0.210 -0.835 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.267 -1.604 -1.718 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.333 -0.263 -1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.083 0.102 1.559 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.838 0.065 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.107 -1.063 2.432 1.00 0.00 H new ATOM 27 N ARG A 3 -8.370 -3.580 -1.825 1.00 0.00 N ATOM 28 CA ARG A 3 -8.005 -4.706 -2.665 1.00 0.00 C ATOM 29 C ARG A 3 -6.525 -5.048 -2.506 1.00 0.00 C ATOM 30 O ARG A 3 -5.869 -4.585 -1.575 1.00 0.00 O ATOM 31 CB ARG A 3 -8.327 -4.406 -4.130 1.00 0.00 C ATOM 32 CG ARG A 3 -9.754 -3.931 -4.355 1.00 0.00 C ATOM 33 CD ARG A 3 -10.504 -4.845 -5.312 1.00 0.00 C ATOM 34 NE ARG A 3 -11.880 -4.402 -5.525 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.222 -3.417 -6.352 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.292 -2.766 -7.040 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.497 -3.081 -6.490 1.00 0.00 N ATOM 0 H ARG A 3 -8.445 -2.689 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.590 -5.569 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.638 -3.645 -4.496 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.154 -5.304 -4.723 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.280 -3.892 -3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.742 -2.917 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.981 -4.877 -6.268 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.507 -5.861 -4.916 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.622 -4.875 -5.010 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.310 -3.020 -6.936 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.560 -2.012 -7.672 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.215 -3.577 -5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.760 -2.326 -7.124 1.00 0.00 H new ATOM 51 N LEU A 4 -6.008 -5.867 -3.418 1.00 0.00 N ATOM 52 CA LEU A 4 -4.616 -6.279 -3.377 1.00 0.00 C ATOM 53 C LEU A 4 -3.682 -5.115 -3.682 1.00 0.00 C ATOM 54 O LEU A 4 -2.586 -5.025 -3.129 1.00 0.00 O ATOM 55 CB LEU A 4 -4.383 -7.403 -4.384 1.00 0.00 C ATOM 56 CG LEU A 4 -2.977 -7.991 -4.365 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.915 -9.204 -3.450 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.526 -8.352 -5.772 1.00 0.00 C ATOM 0 H LEU A 4 -6.539 -6.258 -4.196 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.397 -6.633 -2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.099 -8.201 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.591 -7.025 -5.385 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.296 -7.235 -3.974 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.903 -9.609 -3.451 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.188 -8.910 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.610 -9.964 -3.806 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.520 -8.770 -5.736 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.210 -9.088 -6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.525 -7.457 -6.395 1.00 0.00 H new ATOM 70 N HIS A 5 -4.123 -4.226 -4.562 1.00 0.00 N ATOM 71 CA HIS A 5 -3.329 -3.071 -4.935 1.00 0.00 C ATOM 72 C HIS A 5 -4.213 -1.931 -5.429 1.00 0.00 C ATOM 73 O HIS A 5 -4.187 -1.573 -6.606 1.00 0.00 O ATOM 74 CB HIS A 5 -2.301 -3.448 -6.007 1.00 0.00 C ATOM 75 CG HIS A 5 -2.837 -4.377 -7.053 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.080 -5.374 -7.633 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.062 -4.457 -7.623 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.816 -6.026 -8.515 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.023 -5.491 -8.527 1.00 0.00 N ATOM 0 H HIS A 5 -5.028 -4.286 -5.029 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.800 -2.729 -4.046 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.942 -2.539 -6.490 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.441 -3.914 -5.526 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.912 -3.826 -7.407 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.487 -6.856 -9.123 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.801 -5.796 -9.113 1.00 0.00 H new ATOM 88 N GLU A 6 -4.991 -1.361 -4.514 1.00 0.00 N ATOM 89 CA GLU A 6 -5.882 -0.256 -4.846 1.00 0.00 C ATOM 90 C GLU A 6 -5.887 0.783 -3.730 1.00 0.00 C ATOM 91 O GLU A 6 -5.548 0.479 -2.585 1.00 0.00 O ATOM 92 CB GLU A 6 -7.300 -0.770 -5.088 1.00 0.00 C ATOM 93 CG GLU A 6 -8.255 0.295 -5.597 1.00 0.00 C ATOM 94 CD GLU A 6 -9.579 -0.279 -6.062 1.00 0.00 C ATOM 95 OE1 GLU A 6 -10.324 -0.811 -5.213 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.870 -0.199 -7.273 1.00 0.00 O ATOM 0 H GLU A 6 -5.022 -1.647 -3.535 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.517 0.215 -5.759 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.263 -1.587 -5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.691 -1.182 -4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.437 1.022 -4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.787 0.832 -6.422 1.00 0.00 H new ATOM 103 N SER A 7 -6.276 2.008 -4.066 1.00 0.00 N ATOM 104 CA SER A 7 -6.328 3.087 -3.086 1.00 0.00 C ATOM 105 C SER A 7 -7.290 2.739 -1.955 1.00 0.00 C ATOM 106 O SER A 7 -8.248 1.993 -2.151 1.00 0.00 O ATOM 107 CB SER A 7 -6.758 4.393 -3.755 1.00 0.00 C ATOM 108 OG SER A 7 -7.183 5.345 -2.794 1.00 0.00 O ATOM 0 H SER A 7 -6.560 2.278 -5.008 1.00 0.00 H new ATOM 0 HA SER A 7 -5.330 3.217 -2.667 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.927 4.800 -4.332 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.567 4.195 -4.458 1.00 0.00 H new ATOM 0 HG SER A 7 -7.451 6.171 -3.248 1.00 0.00 H new ATOM 114 N CYS A 8 -7.028 3.281 -0.770 1.00 0.00 N ATOM 115 CA CYS A 8 -7.875 3.018 0.390 1.00 0.00 C ATOM 116 C CYS A 8 -8.712 4.241 0.751 1.00 0.00 C ATOM 117 O CYS A 8 -9.793 4.112 1.325 1.00 0.00 O ATOM 118 CB CYS A 8 -7.023 2.592 1.589 1.00 0.00 C ATOM 119 SG CYS A 8 -5.987 3.922 2.282 1.00 0.00 S ATOM 0 H CYS A 8 -6.240 3.902 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.554 2.206 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.681 2.214 2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.379 1.766 1.287 1.00 0.00 H new ATOM 124 N LEU A 9 -8.199 5.424 0.405 1.00 0.00 N ATOM 125 CA LEU A 9 -8.876 6.698 0.678 1.00 0.00 C ATOM 126 C LEU A 9 -9.858 6.594 1.843 1.00 0.00 C ATOM 127 O LEU A 9 -11.020 6.228 1.659 1.00 0.00 O ATOM 128 CB LEU A 9 -9.609 7.182 -0.573 1.00 0.00 C ATOM 129 CG LEU A 9 -10.720 6.253 -1.073 1.00 0.00 C ATOM 130 CD1 LEU A 9 -12.089 6.852 -0.788 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.557 5.976 -2.561 1.00 0.00 C ATOM 0 H LEU A 9 -7.303 5.528 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.107 7.418 0.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.041 8.161 -0.367 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.881 7.316 -1.373 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.642 5.307 -0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.864 6.177 -1.151 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -12.207 6.996 0.286 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.178 7.813 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.355 5.314 -2.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.606 6.914 -3.113 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.592 5.500 -2.739 1.00 0.00 H new ATOM 143 N GLY A 10 -9.384 6.914 3.042 1.00 0.00 N ATOM 144 CA GLY A 10 -10.234 6.848 4.217 1.00 0.00 C ATOM 145 C GLY A 10 -9.443 6.785 5.510 1.00 0.00 C ATOM 146 O GLY A 10 -9.956 7.133 6.574 1.00 0.00 O ATOM 0 H GLY A 10 -8.427 7.218 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.887 7.721 4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.877 5.971 4.146 1.00 0.00 H new ATOM 150 N GLN A 11 -8.191 6.338 5.424 1.00 0.00 N ATOM 151 CA GLN A 11 -7.326 6.228 6.599 1.00 0.00 C ATOM 152 C GLN A 11 -7.718 5.036 7.473 1.00 0.00 C ATOM 153 O GLN A 11 -6.874 4.210 7.819 1.00 0.00 O ATOM 154 CB GLN A 11 -7.369 7.513 7.426 1.00 0.00 C ATOM 155 CG GLN A 11 -7.346 8.781 6.587 1.00 0.00 C ATOM 156 CD GLN A 11 -6.140 9.653 6.877 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.396 10.025 5.969 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.940 9.984 8.148 1.00 0.00 N ATOM 0 H GLN A 11 -7.752 6.045 4.551 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.309 6.070 6.240 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.270 7.510 8.039 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.519 7.524 8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.350 8.513 5.531 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.255 9.352 6.774 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.582 9.653 8.868 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.144 10.569 8.404 1.00 0.00 H new ATOM 167 N GLN A 12 -8.998 4.947 7.827 1.00 0.00 N ATOM 168 CA GLN A 12 -9.488 3.855 8.656 1.00 0.00 C ATOM 169 C GLN A 12 -9.955 2.683 7.799 1.00 0.00 C ATOM 170 O GLN A 12 -10.936 2.014 8.125 1.00 0.00 O ATOM 171 CB GLN A 12 -10.635 4.337 9.550 1.00 0.00 C ATOM 172 CG GLN A 12 -11.576 5.330 8.882 1.00 0.00 C ATOM 173 CD GLN A 12 -12.139 4.814 7.573 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.644 3.694 7.500 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.056 5.629 6.529 1.00 0.00 N ATOM 0 H GLN A 12 -9.713 5.620 7.551 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.664 3.515 9.284 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.212 3.472 9.879 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.214 4.798 10.444 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.398 5.559 9.561 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.043 6.263 8.701 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -11.629 6.550 6.633 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.419 5.335 5.622 1.00 0.00 H new ATOM 184 N VAL A 13 -9.245 2.435 6.702 1.00 0.00 N ATOM 185 CA VAL A 13 -9.587 1.343 5.800 1.00 0.00 C ATOM 186 C VAL A 13 -8.337 0.587 5.356 1.00 0.00 C ATOM 187 O VAL A 13 -7.793 0.844 4.283 1.00 0.00 O ATOM 188 CB VAL A 13 -10.329 1.858 4.551 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.851 0.694 3.723 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.464 2.787 4.951 1.00 0.00 C ATOM 0 H VAL A 13 -8.429 2.977 6.417 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.242 0.669 6.352 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.625 2.423 3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.372 1.077 2.845 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.016 0.070 3.406 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.540 0.100 4.324 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.977 3.141 4.057 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.169 2.248 5.584 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.061 3.639 5.499 1.00 0.00 H new ATOM 200 N PRO A 14 -7.866 -0.362 6.183 1.00 0.00 N ATOM 201 CA PRO A 14 -6.675 -1.159 5.874 1.00 0.00 C ATOM 202 C PRO A 14 -6.936 -2.185 4.778 1.00 0.00 C ATOM 203 O PRO A 14 -8.084 -2.489 4.459 1.00 0.00 O ATOM 204 CB PRO A 14 -6.363 -1.858 7.197 1.00 0.00 C ATOM 205 CG PRO A 14 -7.674 -1.950 7.897 1.00 0.00 C ATOM 206 CD PRO A 14 -8.457 -0.731 7.483 1.00 0.00 C ATOM 0 HA PRO A 14 -5.857 -0.543 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.933 -2.846 7.031 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.640 -1.291 7.783 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.200 -2.863 7.620 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.537 -1.976 8.978 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.521 -0.950 7.392 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.359 0.074 8.211 1.00 0.00 H new ATOM 214 N CYS A 15 -5.861 -2.713 4.202 1.00 0.00 N ATOM 215 CA CYS A 15 -5.975 -3.704 3.138 1.00 0.00 C ATOM 216 C CYS A 15 -6.635 -4.984 3.642 1.00 0.00 C ATOM 217 O CYS A 15 -6.371 -5.437 4.755 1.00 0.00 O ATOM 218 CB CYS A 15 -4.599 -4.025 2.556 1.00 0.00 C ATOM 219 SG CYS A 15 -4.657 -4.980 1.006 1.00 0.00 S ATOM 0 H CYS A 15 -4.902 -2.472 4.454 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.604 -3.278 2.356 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.065 -3.092 2.377 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.025 -4.584 3.294 1.00 0.00 H new ATOM 224 N CYS A 16 -7.493 -5.563 2.808 1.00 0.00 N ATOM 225 CA CYS A 16 -8.196 -6.795 3.149 1.00 0.00 C ATOM 226 C CYS A 16 -7.262 -8.008 3.121 1.00 0.00 C ATOM 227 O CYS A 16 -7.676 -9.121 3.445 1.00 0.00 O ATOM 228 CB CYS A 16 -9.359 -7.017 2.181 1.00 0.00 C ATOM 229 SG CYS A 16 -10.982 -7.273 2.980 1.00 0.00 S ATOM 0 H CYS A 16 -7.719 -5.195 1.884 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.576 -6.688 4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.429 -6.156 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.135 -7.884 1.559 1.00 0.00 H new ATOM 234 N ASP A 17 -6.008 -7.797 2.720 1.00 0.00 N ATOM 235 CA ASP A 17 -5.042 -8.890 2.640 1.00 0.00 C ATOM 236 C ASP A 17 -4.163 -8.962 3.889 1.00 0.00 C ATOM 237 O ASP A 17 -3.757 -7.936 4.440 1.00 0.00 O ATOM 238 CB ASP A 17 -4.164 -8.725 1.398 1.00 0.00 C ATOM 239 CG ASP A 17 -4.748 -9.412 0.181 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.042 -10.623 0.266 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.912 -8.741 -0.860 1.00 0.00 O ATOM 0 H ASP A 17 -5.640 -6.885 2.448 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.604 -9.822 2.571 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.036 -7.664 1.186 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.173 -9.132 1.601 1.00 0.00 H new ATOM 246 N PRO A 18 -3.841 -10.187 4.347 1.00 0.00 N ATOM 247 CA PRO A 18 -2.996 -10.393 5.526 1.00 0.00 C ATOM 248 C PRO A 18 -1.649 -9.694 5.385 1.00 0.00 C ATOM 249 O PRO A 18 -1.011 -9.760 4.335 1.00 0.00 O ATOM 250 CB PRO A 18 -2.809 -11.915 5.591 1.00 0.00 C ATOM 251 CG PRO A 18 -3.220 -12.421 4.250 1.00 0.00 C ATOM 252 CD PRO A 18 -4.260 -11.462 3.748 1.00 0.00 C ATOM 0 HA PRO A 18 -3.448 -9.979 6.427 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.773 -12.175 5.809 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.420 -12.353 6.380 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.368 -12.464 3.571 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.622 -13.432 4.321 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.273 -11.413 2.659 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.262 -11.749 4.066 1.00 0.00 H new ATOM 260 N CYS A 19 -1.229 -9.012 6.445 1.00 0.00 N ATOM 261 CA CYS A 19 0.037 -8.289 6.435 1.00 0.00 C ATOM 262 C CYS A 19 0.014 -7.154 5.410 1.00 0.00 C ATOM 263 O CYS A 19 1.052 -6.576 5.088 1.00 0.00 O ATOM 264 CB CYS A 19 1.196 -9.245 6.133 1.00 0.00 C ATOM 265 SG CYS A 19 2.846 -8.477 6.244 1.00 0.00 S ATOM 0 H CYS A 19 -1.746 -8.945 7.321 1.00 0.00 H new ATOM 0 HA CYS A 19 0.183 -7.855 7.424 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.151 -10.084 6.827 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.064 -9.653 5.131 1.00 0.00 H new ATOM 270 N ALA A 20 -1.175 -6.828 4.898 1.00 0.00 N ATOM 271 CA ALA A 20 -1.307 -5.758 3.918 1.00 0.00 C ATOM 272 C ALA A 20 -1.920 -4.515 4.551 1.00 0.00 C ATOM 273 O ALA A 20 -2.950 -4.589 5.222 1.00 0.00 O ATOM 274 CB ALA A 20 -2.143 -6.222 2.735 1.00 0.00 C ATOM 0 H ALA A 20 -2.051 -7.288 5.146 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.311 -5.499 3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.232 -5.411 2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.661 -7.078 2.263 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.136 -6.510 3.081 1.00 0.00 H new ATOM 280 N THR A 21 -1.279 -3.370 4.336 1.00 0.00 N ATOM 281 CA THR A 21 -1.760 -2.109 4.886 1.00 0.00 C ATOM 282 C THR A 21 -1.689 -1.002 3.840 1.00 0.00 C ATOM 283 O THR A 21 -0.832 -1.023 2.958 1.00 0.00 O ATOM 284 CB THR A 21 -0.936 -1.718 6.115 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.461 -0.549 6.718 1.00 0.00 O ATOM 286 CG2 THR A 21 0.520 -1.459 5.804 1.00 0.00 C ATOM 0 H THR A 21 -0.425 -3.291 3.784 1.00 0.00 H new ATOM 0 HA THR A 21 -2.801 -2.241 5.182 1.00 0.00 H new ATOM 0 HB THR A 21 -0.999 -2.573 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.922 -0.316 7.503 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.045 -1.187 6.720 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.968 -2.359 5.383 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.599 -0.644 5.085 1.00 0.00 H new ATOM 294 N CYS A 22 -2.597 -0.036 3.942 1.00 0.00 N ATOM 295 CA CYS A 22 -2.633 1.074 3.001 1.00 0.00 C ATOM 296 C CYS A 22 -1.452 2.014 3.220 1.00 0.00 C ATOM 297 O CYS A 22 -1.409 2.755 4.201 1.00 0.00 O ATOM 298 CB CYS A 22 -3.943 1.847 3.136 1.00 0.00 C ATOM 299 SG CYS A 22 -4.091 3.257 1.991 1.00 0.00 S ATOM 0 H CYS A 22 -3.315 -0.001 4.666 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.566 0.661 1.994 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.775 1.164 2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.034 2.212 4.159 1.00 0.00 H new ATOM 304 N TYR A 23 -0.497 1.977 2.297 1.00 0.00 N ATOM 305 CA TYR A 23 0.683 2.824 2.384 1.00 0.00 C ATOM 306 C TYR A 23 0.531 4.058 1.500 1.00 0.00 C ATOM 307 O TYR A 23 0.001 3.977 0.389 1.00 0.00 O ATOM 308 CB TYR A 23 1.931 2.041 1.975 1.00 0.00 C ATOM 309 CG TYR A 23 3.174 2.440 2.739 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.749 3.690 2.558 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.770 1.566 3.639 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.886 4.059 3.254 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.905 1.927 4.338 1.00 0.00 C ATOM 314 CZ TYR A 23 5.461 3.174 4.143 1.00 0.00 C ATOM 315 OH TYR A 23 6.591 3.538 4.837 1.00 0.00 O ATOM 0 H TYR A 23 -0.519 1.368 1.479 1.00 0.00 H new ATOM 0 HA TYR A 23 0.791 3.150 3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.748 0.977 2.126 1.00 0.00 H new ATOM 0 HB3 TYR A 23 2.108 2.186 0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.302 4.385 1.863 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.339 0.588 3.795 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.322 5.035 3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.355 1.236 5.035 1.00 0.00 H new ATOM 0 HH TYR A 23 6.867 2.802 5.422 1.00 0.00 H new ATOM 325 N CYS A 24 1.001 5.196 2.001 1.00 0.00 N ATOM 326 CA CYS A 24 0.924 6.451 1.263 1.00 0.00 C ATOM 327 C CYS A 24 2.304 6.868 0.765 1.00 0.00 C ATOM 328 O CYS A 24 3.217 7.098 1.558 1.00 0.00 O ATOM 329 CB CYS A 24 0.336 7.551 2.148 1.00 0.00 C ATOM 330 SG CYS A 24 -1.334 7.185 2.779 1.00 0.00 S ATOM 0 H CYS A 24 1.441 5.274 2.918 1.00 0.00 H new ATOM 0 HA CYS A 24 0.273 6.301 0.402 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.004 7.718 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.302 8.481 1.580 1.00 0.00 H new ATOM 335 N ARG A 25 2.453 6.962 -0.552 1.00 0.00 N ATOM 336 CA ARG A 25 3.729 7.348 -1.147 1.00 0.00 C ATOM 337 C ARG A 25 4.014 8.833 -0.947 1.00 0.00 C ATOM 338 O ARG A 25 5.123 9.301 -1.209 1.00 0.00 O ATOM 339 CB ARG A 25 3.755 6.999 -2.631 1.00 0.00 C ATOM 340 CG ARG A 25 4.895 6.071 -3.017 1.00 0.00 C ATOM 341 CD ARG A 25 6.114 6.849 -3.488 1.00 0.00 C ATOM 342 NE ARG A 25 6.557 6.422 -4.814 1.00 0.00 N ATOM 343 CZ ARG A 25 7.350 7.146 -5.599 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.794 8.330 -5.196 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.705 6.685 -6.791 1.00 0.00 N ATOM 0 H ARG A 25 1.710 6.777 -1.226 1.00 0.00 H new ATOM 0 HA ARG A 25 4.513 6.786 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.809 6.531 -2.902 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.834 7.919 -3.211 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.166 5.451 -2.162 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.565 5.397 -3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.879 7.913 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.927 6.716 -2.774 1.00 0.00 H new ATOM 0 HE ARG A 25 6.239 5.516 -5.157 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.527 8.690 -4.280 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.402 8.880 -5.803 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.370 5.775 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.313 7.241 -7.392 1.00 0.00 H new ATOM 359 N PHE A 26 3.017 9.566 -0.475 1.00 0.00 N ATOM 360 CA PHE A 26 3.162 10.990 -0.232 1.00 0.00 C ATOM 361 C PHE A 26 2.337 11.398 0.983 1.00 0.00 C ATOM 362 O PHE A 26 1.974 10.560 1.807 1.00 0.00 O ATOM 363 CB PHE A 26 2.730 11.784 -1.470 1.00 0.00 C ATOM 364 CG PHE A 26 3.765 12.762 -1.951 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.477 13.537 -1.049 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.024 12.905 -3.304 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.429 14.437 -1.489 1.00 0.00 C ATOM 368 CE2 PHE A 26 4.975 13.803 -3.751 1.00 0.00 C ATOM 369 CZ PHE A 26 5.678 14.572 -2.843 1.00 0.00 C ATOM 0 H PHE A 26 2.094 9.194 -0.252 1.00 0.00 H new ATOM 0 HA PHE A 26 4.210 11.212 -0.030 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.499 11.087 -2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.811 12.324 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.286 13.436 0.009 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.476 12.308 -4.018 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.978 15.034 -0.776 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.168 13.904 -4.809 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.420 15.276 -3.190 1.00 0.00 H new ATOM 379 N PHE A 27 2.039 12.685 1.087 1.00 0.00 N ATOM 380 CA PHE A 27 1.257 13.203 2.186 1.00 0.00 C ATOM 381 C PHE A 27 -0.094 12.496 2.257 1.00 0.00 C ATOM 382 O PHE A 27 -0.372 11.755 3.199 1.00 0.00 O ATOM 383 CB PHE A 27 1.058 14.714 2.027 1.00 0.00 C ATOM 384 CG PHE A 27 1.709 15.317 0.811 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.054 15.326 -0.410 1.00 0.00 C ATOM 386 CD2 PHE A 27 2.977 15.873 0.891 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.649 15.878 -1.529 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.577 16.428 -0.222 1.00 0.00 C ATOM 389 CZ PHE A 27 2.913 16.430 -1.434 1.00 0.00 C ATOM 0 H PHE A 27 2.333 13.391 0.413 1.00 0.00 H new ATOM 0 HA PHE A 27 1.795 13.016 3.115 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.011 14.922 1.989 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.449 15.212 2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.066 14.896 -0.488 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.501 15.872 1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.128 15.878 -2.475 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.564 16.860 -0.145 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.381 16.862 -2.306 1.00 0.00 H new ATOM 399 N ASN A 28 -0.928 12.732 1.250 1.00 0.00 N ATOM 400 CA ASN A 28 -2.247 12.118 1.186 1.00 0.00 C ATOM 401 C ASN A 28 -2.725 12.012 -0.260 1.00 0.00 C ATOM 402 O ASN A 28 -3.597 12.765 -0.690 1.00 0.00 O ATOM 403 CB ASN A 28 -3.252 12.924 2.006 1.00 0.00 C ATOM 404 CG ASN A 28 -2.729 13.280 3.384 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.552 12.412 4.238 1.00 0.00 O ATOM 406 ND2 ASN A 28 -2.477 14.565 3.608 1.00 0.00 N ATOM 0 H ASN A 28 -0.712 13.346 0.465 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.172 11.114 1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.503 13.839 1.469 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.174 12.352 2.108 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -2.123 14.864 4.516 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.638 15.252 2.872 1.00 0.00 H new ATOM 413 N ALA A 29 -2.148 11.076 -1.009 1.00 0.00 N ATOM 414 CA ALA A 29 -2.525 10.891 -2.406 1.00 0.00 C ATOM 415 C ALA A 29 -2.307 9.451 -2.858 1.00 0.00 C ATOM 416 O ALA A 29 -3.249 8.767 -3.257 1.00 0.00 O ATOM 417 CB ALA A 29 -1.741 11.847 -3.294 1.00 0.00 C ATOM 0 H ALA A 29 -1.424 10.439 -0.675 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.589 11.111 -2.496 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.032 11.699 -4.334 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.955 12.875 -3.000 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.674 11.653 -3.184 1.00 0.00 H new ATOM 423 N PHE A 30 -1.060 8.996 -2.796 1.00 0.00 N ATOM 424 CA PHE A 30 -0.725 7.635 -3.204 1.00 0.00 C ATOM 425 C PHE A 30 -0.945 6.650 -2.058 1.00 0.00 C ATOM 426 O PHE A 30 -0.040 5.900 -1.690 1.00 0.00 O ATOM 427 CB PHE A 30 0.726 7.570 -3.682 1.00 0.00 C ATOM 428 CG PHE A 30 1.011 8.455 -4.861 1.00 0.00 C ATOM 429 CD1 PHE A 30 1.308 9.797 -4.681 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.983 7.945 -6.149 1.00 0.00 C ATOM 431 CE1 PHE A 30 1.571 10.613 -5.765 1.00 0.00 C ATOM 432 CE2 PHE A 30 1.245 8.757 -7.237 1.00 0.00 C ATOM 433 CZ PHE A 30 1.540 10.092 -7.045 1.00 0.00 C ATOM 0 H PHE A 30 -0.267 9.547 -2.468 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.384 7.355 -4.026 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.384 7.852 -2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.967 6.540 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.334 10.209 -3.683 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.754 6.901 -6.305 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.801 11.657 -5.612 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.219 8.347 -8.236 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.746 10.728 -7.893 1.00 0.00 H new ATOM 443 N CYS A 31 -2.152 6.657 -1.499 1.00 0.00 N ATOM 444 CA CYS A 31 -2.490 5.765 -0.396 1.00 0.00 C ATOM 445 C CYS A 31 -3.217 4.525 -0.904 1.00 0.00 C ATOM 446 O CYS A 31 -4.423 4.559 -1.155 1.00 0.00 O ATOM 447 CB CYS A 31 -3.359 6.496 0.629 1.00 0.00 C ATOM 448 SG CYS A 31 -2.567 7.962 1.365 1.00 0.00 S ATOM 0 H CYS A 31 -2.912 7.271 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.563 5.450 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.289 6.801 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.624 5.801 1.426 1.00 0.00 H new ATOM 453 N TYR A 32 -2.477 3.429 -1.057 1.00 0.00 N ATOM 454 CA TYR A 32 -3.060 2.180 -1.543 1.00 0.00 C ATOM 455 C TYR A 32 -2.547 0.986 -0.744 1.00 0.00 C ATOM 456 O TYR A 32 -1.565 1.090 -0.012 1.00 0.00 O ATOM 457 CB TYR A 32 -2.744 1.987 -3.028 1.00 0.00 C ATOM 458 CG TYR A 32 -1.346 2.412 -3.417 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.234 1.878 -2.779 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.141 3.347 -4.422 1.00 0.00 C ATOM 461 CE1 TYR A 32 1.044 2.265 -3.133 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.135 3.740 -4.782 1.00 0.00 C ATOM 463 CZ TYR A 32 1.223 3.196 -4.134 1.00 0.00 C ATOM 464 OH TYR A 32 2.495 3.585 -4.488 1.00 0.00 O ATOM 0 H TYR A 32 -1.479 3.380 -0.853 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.140 2.242 -1.412 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.878 0.936 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.463 2.554 -3.619 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.370 1.149 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.992 3.775 -4.931 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.899 1.840 -2.628 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.278 4.469 -5.566 1.00 0.00 H new ATOM 0 HH TYR A 32 2.446 4.246 -5.210 1.00 0.00 H new ATOM 474 N CYS A 33 -3.224 -0.150 -0.893 1.00 0.00 N ATOM 475 CA CYS A 33 -2.842 -1.368 -0.185 1.00 0.00 C ATOM 476 C CYS A 33 -1.399 -1.754 -0.497 1.00 0.00 C ATOM 477 O CYS A 33 -0.951 -1.666 -1.639 1.00 0.00 O ATOM 478 CB CYS A 33 -3.789 -2.518 -0.559 1.00 0.00 C ATOM 479 SG CYS A 33 -3.171 -4.180 -0.119 1.00 0.00 S ATOM 0 H CYS A 33 -4.039 -0.252 -1.497 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.919 -1.176 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.748 -2.358 -0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.974 -2.485 -1.633 1.00 0.00 H new ATOM 484 N ARG A 34 -0.684 -2.196 0.533 1.00 0.00 N ATOM 485 CA ARG A 34 0.706 -2.610 0.383 1.00 0.00 C ATOM 486 C ARG A 34 0.993 -3.832 1.249 1.00 0.00 C ATOM 487 O ARG A 34 0.780 -3.809 2.462 1.00 0.00 O ATOM 488 CB ARG A 34 1.648 -1.466 0.758 1.00 0.00 C ATOM 489 CG ARG A 34 1.948 -0.523 -0.395 1.00 0.00 C ATOM 490 CD ARG A 34 3.140 -1.000 -1.210 1.00 0.00 C ATOM 491 NE ARG A 34 2.917 -2.324 -1.786 1.00 0.00 N ATOM 492 CZ ARG A 34 2.089 -2.559 -2.802 1.00 0.00 C ATOM 493 NH1 ARG A 34 1.405 -1.566 -3.356 1.00 0.00 N ATOM 494 NH2 ARG A 34 1.945 -3.793 -3.267 1.00 0.00 N ATOM 0 H ARG A 34 -1.046 -2.277 1.483 1.00 0.00 H new ATOM 0 HA ARG A 34 0.876 -2.873 -0.661 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.207 -0.897 1.577 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.584 -1.884 1.128 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.073 -0.445 -1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.148 0.476 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.341 -0.287 -2.009 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.026 -1.026 -0.575 1.00 0.00 H new ATOM 0 HE ARG A 34 3.425 -3.114 -1.387 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.512 -0.615 -3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.773 -1.754 -4.134 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.468 -4.561 -2.846 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.311 -3.974 -4.045 1.00 0.00 H new ATOM 508 N LYS A 35 1.472 -4.902 0.621 1.00 0.00 N ATOM 509 CA LYS A 35 1.780 -6.137 1.337 1.00 0.00 C ATOM 510 C LYS A 35 3.184 -6.104 1.942 1.00 0.00 C ATOM 511 O LYS A 35 3.787 -7.150 2.176 1.00 0.00 O ATOM 512 CB LYS A 35 1.650 -7.339 0.401 1.00 0.00 C ATOM 513 CG LYS A 35 0.396 -7.308 -0.458 1.00 0.00 C ATOM 514 CD LYS A 35 0.728 -7.407 -1.939 1.00 0.00 C ATOM 515 CE LYS A 35 -0.147 -6.481 -2.768 1.00 0.00 C ATOM 516 NZ LYS A 35 -0.022 -6.756 -4.226 1.00 0.00 N ATOM 0 H LYS A 35 1.655 -4.939 -0.382 1.00 0.00 H new ATOM 0 HA LYS A 35 1.062 -6.231 2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.524 -7.379 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.651 -8.253 0.995 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.259 -8.132 -0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.153 -6.385 -0.269 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.777 -7.155 -2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.593 -8.435 -2.275 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.188 -6.597 -2.465 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.130 -5.446 -2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.752 -6.226 -4.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.919 -6.460 -4.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.145 -7.774 -4.399 1.00 0.00 H new ATOM 530 N LEU A 36 3.700 -4.903 2.196 1.00 0.00 N ATOM 531 CA LEU A 36 5.026 -4.752 2.773 1.00 0.00 C ATOM 532 C LEU A 36 6.084 -5.377 1.879 1.00 0.00 C ATOM 533 O LEU A 36 6.162 -6.597 1.739 1.00 0.00 O ATOM 534 CB LEU A 36 5.073 -5.368 4.167 1.00 0.00 C ATOM 535 CG LEU A 36 4.682 -4.406 5.287 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.364 -4.825 5.920 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.780 -4.323 6.337 1.00 0.00 C ATOM 0 H LEU A 36 3.217 -4.024 2.010 1.00 0.00 H new ATOM 0 HA LEU A 36 5.240 -3.686 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.407 -6.230 4.194 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.081 -5.738 4.355 1.00 0.00 H new ATOM 0 HG LEU A 36 4.553 -3.415 4.852 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.104 -4.126 6.715 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.580 -4.822 5.163 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.463 -5.828 6.336 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.479 -3.632 7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.949 -5.311 6.766 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.700 -3.967 5.874 1.00 0.00 H new ATOM 549 N GLY A 37 6.897 -4.522 1.277 1.00 0.00 N ATOM 550 CA GLY A 37 7.949 -4.989 0.394 1.00 0.00 C ATOM 551 C GLY A 37 9.193 -5.429 1.144 1.00 0.00 C ATOM 552 O GLY A 37 10.298 -4.981 0.838 1.00 0.00 O ATOM 0 H GLY A 37 6.848 -3.509 1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.575 -5.822 -0.201 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.213 -4.193 -0.303 1.00 0.00 H new ATOM 556 N THR A 38 9.015 -6.312 2.122 1.00 0.00 N ATOM 557 CA THR A 38 10.134 -6.815 2.906 1.00 0.00 C ATOM 558 C THR A 38 10.669 -8.107 2.300 1.00 0.00 C ATOM 559 O THR A 38 10.374 -9.202 2.781 1.00 0.00 O ATOM 560 CB THR A 38 9.708 -7.050 4.356 1.00 0.00 C ATOM 561 OG1 THR A 38 8.793 -8.127 4.441 1.00 0.00 O ATOM 562 CG2 THR A 38 9.053 -5.840 4.989 1.00 0.00 C ATOM 0 H THR A 38 8.107 -6.693 2.389 1.00 0.00 H new ATOM 0 HA THR A 38 10.927 -6.068 2.892 1.00 0.00 H new ATOM 0 HB THR A 38 10.628 -7.271 4.897 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.106 -8.867 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.775 -6.073 6.017 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.752 -5.003 4.983 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.161 -5.572 4.423 1.00 0.00 H new ATOM 570 N ALA A 39 11.452 -7.971 1.238 1.00 0.00 N ATOM 571 CA ALA A 39 12.026 -9.125 0.554 1.00 0.00 C ATOM 572 C ALA A 39 12.923 -9.942 1.481 1.00 0.00 C ATOM 573 O ALA A 39 13.265 -11.086 1.177 1.00 0.00 O ATOM 574 CB ALA A 39 12.804 -8.677 -0.674 1.00 0.00 C ATOM 0 H ALA A 39 11.705 -7.071 0.830 1.00 0.00 H new ATOM 0 HA ALA A 39 11.203 -9.767 0.241 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.227 -9.548 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.135 -8.155 -1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.608 -8.007 -0.371 1.00 0.00 H new ATOM 580 N MET A 40 13.302 -9.355 2.611 1.00 0.00 N ATOM 581 CA MET A 40 14.157 -10.036 3.574 1.00 0.00 C ATOM 582 C MET A 40 13.333 -10.933 4.494 1.00 0.00 C ATOM 583 O MET A 40 13.760 -12.032 4.851 1.00 0.00 O ATOM 584 CB MET A 40 14.940 -9.015 4.403 1.00 0.00 C ATOM 585 CG MET A 40 16.399 -9.391 4.608 1.00 0.00 C ATOM 586 SD MET A 40 17.430 -8.971 3.190 1.00 0.00 S ATOM 587 CE MET A 40 18.115 -7.403 3.722 1.00 0.00 C ATOM 0 H MET A 40 13.030 -8.410 2.882 1.00 0.00 H new ATOM 0 HA MET A 40 14.860 -10.661 3.022 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.889 -8.044 3.911 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.461 -8.905 5.376 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.780 -8.882 5.493 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.471 -10.462 4.800 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.777 -7.014 2.948 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.306 -6.694 3.898 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.679 -7.546 4.644 1.00 0.00 H new ATOM 597 N ASN A 41 12.151 -10.460 4.876 1.00 0.00 N ATOM 598 CA ASN A 41 11.270 -11.223 5.754 1.00 0.00 C ATOM 599 C ASN A 41 9.802 -10.893 5.485 1.00 0.00 C ATOM 600 O ASN A 41 9.129 -10.290 6.321 1.00 0.00 O ATOM 601 CB ASN A 41 11.611 -10.941 7.220 1.00 0.00 C ATOM 602 CG ASN A 41 11.430 -12.162 8.100 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.486 -12.932 7.926 1.00 0.00 O ATOM 604 ND2 ASN A 41 12.337 -12.344 9.053 1.00 0.00 N ATOM 0 H ASN A 41 11.781 -9.553 4.592 1.00 0.00 H new ATOM 0 HA ASN A 41 11.424 -12.282 5.548 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.642 -10.595 7.290 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.978 -10.134 7.589 1.00 0.00 H new ATOM 0 HD21 ASN A 41 12.267 -13.148 9.677 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.104 -11.680 9.161 1.00 0.00 H new ATOM 611 N PRO A 42 9.284 -11.286 4.307 1.00 0.00 N ATOM 612 CA PRO A 42 7.892 -11.030 3.931 1.00 0.00 C ATOM 613 C PRO A 42 6.918 -11.968 4.638 1.00 0.00 C ATOM 614 O PRO A 42 7.304 -13.041 5.103 1.00 0.00 O ATOM 615 CB PRO A 42 7.887 -11.291 2.426 1.00 0.00 C ATOM 616 CG PRO A 42 8.963 -12.302 2.218 1.00 0.00 C ATOM 617 CD PRO A 42 10.019 -12.011 3.251 1.00 0.00 C ATOM 0 HA PRO A 42 7.569 -10.026 4.208 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.920 -11.666 2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.086 -10.378 1.864 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.574 -13.314 2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.374 -12.231 1.211 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.469 -12.927 3.633 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.827 -11.407 2.839 1.00 0.00 H new ATOM 625 N CYS A 43 5.656 -11.559 4.714 1.00 0.00 N ATOM 626 CA CYS A 43 4.630 -12.342 5.350 1.00 0.00 C ATOM 627 C CYS A 43 4.102 -13.411 4.407 1.00 0.00 C ATOM 628 O CYS A 43 4.832 -14.311 3.990 1.00 0.00 O ATOM 629 CB CYS A 43 3.514 -11.407 5.786 1.00 0.00 C ATOM 630 SG CYS A 43 4.067 -10.000 6.803 1.00 0.00 S ATOM 0 H CYS A 43 5.326 -10.672 4.332 1.00 0.00 H new ATOM 0 HA CYS A 43 5.043 -12.853 6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.011 -11.023 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.776 -11.979 6.349 1.00 0.00 H new ATOM 635 N SER A 44 2.832 -13.302 4.083 1.00 0.00 N ATOM 636 CA SER A 44 2.181 -14.247 3.196 1.00 0.00 C ATOM 637 C SER A 44 2.470 -13.916 1.735 1.00 0.00 C ATOM 638 O SER A 44 1.774 -13.107 1.121 1.00 0.00 O ATOM 639 CB SER A 44 0.670 -14.256 3.442 1.00 0.00 C ATOM 640 OG SER A 44 0.336 -15.099 4.530 1.00 0.00 O ATOM 0 H SER A 44 2.222 -12.559 4.424 1.00 0.00 H new ATOM 0 HA SER A 44 2.582 -15.238 3.409 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.325 -13.242 3.644 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.154 -14.595 2.544 1.00 0.00 H new ATOM 0 HG SER A 44 -0.634 -15.086 4.668 1.00 0.00 H new