USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=7 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 Set 1.1: A 23 TYR OH : rot 150:sc= 0.251 USER MOD Set 1.2: A 32 TYR OH : rot 105:sc= 1.22 USER MOD Single : A 1 CYS N :NH3+ 137:sc= 1 (180deg=0.0438) USER MOD Single : A 5 HIS : no HD1:sc= -2.58! C(o=-2.6!,f=-2.6!) USER MOD Single : A 7 SER OG : rot 170:sc= -1.29 USER MOD Single : A 11 GLN : amide:sc= -0.23 X(o=-0.23,f=-0.025) USER MOD Single : A 12 GLN : amide:sc= -8.4! C(o=-8.4!,f=-21!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.659 K(o=0.66,f=-0.56) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.675 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -2.13 K(o=-2.1,f=-0.46) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.847 -3.505 3.542 1.00 0.00 N ATOM 2 CA CYS A 1 -11.424 -3.163 3.266 1.00 0.00 C ATOM 3 C CYS A 1 -11.213 -2.847 1.789 1.00 0.00 C ATOM 4 O CYS A 1 -12.164 -2.818 1.008 1.00 0.00 O ATOM 5 CB CYS A 1 -10.513 -4.331 3.686 1.00 0.00 C ATOM 6 SG CYS A 1 -11.374 -5.807 4.332 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.889 -4.325 4.180 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.319 -2.693 3.990 1.00 0.00 H new ATOM 0 H3 CYS A 1 -13.328 -3.736 2.649 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.168 -2.276 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.914 -4.629 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.821 -3.973 4.448 1.00 0.00 H new ATOM 11 N VAL A 2 -9.959 -2.618 1.415 1.00 0.00 N ATOM 12 CA VAL A 2 -9.618 -2.312 0.033 1.00 0.00 C ATOM 13 C VAL A 2 -9.186 -3.571 -0.707 1.00 0.00 C ATOM 14 O VAL A 2 -9.166 -4.659 -0.133 1.00 0.00 O ATOM 15 CB VAL A 2 -8.513 -1.231 -0.046 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.125 -1.844 0.080 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.633 -0.428 -1.333 1.00 0.00 C ATOM 0 H VAL A 2 -9.162 -2.639 2.051 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.511 -1.916 -0.450 1.00 0.00 H new ATOM 0 HB VAL A 2 -8.654 -0.553 0.796 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.373 -1.057 0.020 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.039 -2.356 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.968 -2.558 -0.728 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.846 0.326 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.533 -1.095 -2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.606 0.062 -1.367 1.00 0.00 H new ATOM 27 N ARG A 3 -8.861 -3.430 -1.983 1.00 0.00 N ATOM 28 CA ARG A 3 -8.459 -4.571 -2.783 1.00 0.00 C ATOM 29 C ARG A 3 -7.002 -4.955 -2.519 1.00 0.00 C ATOM 30 O ARG A 3 -6.389 -4.483 -1.562 1.00 0.00 O ATOM 31 CB ARG A 3 -8.673 -4.276 -4.270 1.00 0.00 C ATOM 32 CG ARG A 3 -10.100 -4.512 -4.737 1.00 0.00 C ATOM 33 CD ARG A 3 -10.354 -3.882 -6.096 1.00 0.00 C ATOM 34 NE ARG A 3 -11.741 -3.452 -6.251 1.00 0.00 N ATOM 35 CZ ARG A 3 -12.310 -3.192 -7.426 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.616 -3.314 -8.550 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.578 -2.807 -7.477 1.00 0.00 N ATOM 0 H ARG A 3 -8.868 -2.541 -2.482 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.082 -5.418 -2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.401 -3.239 -4.469 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.999 -4.901 -4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.294 -5.583 -4.790 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.796 -4.098 -4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.692 -3.026 -6.228 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.107 -4.599 -6.879 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.307 -3.345 -5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.640 -3.609 -8.517 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -12.058 -3.113 -9.447 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.117 -2.710 -6.616 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.015 -2.608 -8.377 1.00 0.00 H new ATOM 51 N LEU A 4 -6.460 -5.824 -3.370 1.00 0.00 N ATOM 52 CA LEU A 4 -5.088 -6.288 -3.234 1.00 0.00 C ATOM 53 C LEU A 4 -4.091 -5.168 -3.505 1.00 0.00 C ATOM 54 O LEU A 4 -3.046 -5.084 -2.859 1.00 0.00 O ATOM 55 CB LEU A 4 -4.840 -7.440 -4.205 1.00 0.00 C ATOM 56 CG LEU A 4 -3.417 -7.993 -4.199 1.00 0.00 C ATOM 57 CD1 LEU A 4 -3.320 -9.218 -3.301 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.966 -8.327 -5.614 1.00 0.00 C ATOM 0 H LEU A 4 -6.958 -6.222 -4.166 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.945 -6.627 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.530 -8.250 -3.968 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.079 -7.103 -5.214 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.754 -7.225 -3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.298 -9.596 -3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.596 -8.945 -2.282 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.997 -9.991 -3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.949 -8.720 -5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.633 -9.075 -6.042 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.992 -7.426 -6.226 1.00 0.00 H new ATOM 70 N HIS A 5 -4.419 -4.314 -4.463 1.00 0.00 N ATOM 71 CA HIS A 5 -3.556 -3.206 -4.819 1.00 0.00 C ATOM 72 C HIS A 5 -4.355 -2.052 -5.410 1.00 0.00 C ATOM 73 O HIS A 5 -4.257 -1.757 -6.602 1.00 0.00 O ATOM 74 CB HIS A 5 -2.475 -3.661 -5.802 1.00 0.00 C ATOM 75 CG HIS A 5 -2.985 -4.568 -6.878 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.224 -5.572 -7.441 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.189 -4.620 -7.498 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.937 -6.203 -8.358 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.132 -5.644 -8.411 1.00 0.00 N ATOM 0 H HIS A 5 -5.280 -4.370 -5.007 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.075 -2.852 -3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.023 -2.783 -6.263 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.687 -4.173 -5.250 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.035 -3.976 -7.309 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.600 -7.033 -8.961 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.891 -5.927 -9.031 1.00 0.00 H new ATOM 88 N GLU A 6 -5.143 -1.399 -4.563 1.00 0.00 N ATOM 89 CA GLU A 6 -5.959 -0.270 -4.989 1.00 0.00 C ATOM 90 C GLU A 6 -5.957 0.822 -3.925 1.00 0.00 C ATOM 91 O GLU A 6 -5.495 0.608 -2.803 1.00 0.00 O ATOM 92 CB GLU A 6 -7.393 -0.726 -5.268 1.00 0.00 C ATOM 93 CG GLU A 6 -8.176 0.233 -6.149 1.00 0.00 C ATOM 94 CD GLU A 6 -9.397 -0.414 -6.773 1.00 0.00 C ATOM 95 OE1 GLU A 6 -9.229 -1.214 -7.717 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.522 -0.122 -6.317 1.00 0.00 O ATOM 0 H GLU A 6 -5.233 -1.634 -3.575 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.533 0.135 -5.907 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.367 -1.706 -5.745 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.918 -0.846 -4.320 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.488 1.093 -5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.525 0.609 -6.938 1.00 0.00 H new ATOM 103 N SER A 7 -6.477 1.993 -4.283 1.00 0.00 N ATOM 104 CA SER A 7 -6.535 3.115 -3.354 1.00 0.00 C ATOM 105 C SER A 7 -7.571 2.855 -2.266 1.00 0.00 C ATOM 106 O SER A 7 -8.657 2.343 -2.539 1.00 0.00 O ATOM 107 CB SER A 7 -6.865 4.408 -4.103 1.00 0.00 C ATOM 108 OG SER A 7 -7.405 5.385 -3.228 1.00 0.00 O ATOM 0 H SER A 7 -6.863 2.188 -5.207 1.00 0.00 H new ATOM 0 HA SER A 7 -5.558 3.224 -2.882 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.963 4.798 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.577 4.197 -4.901 1.00 0.00 H new ATOM 0 HG SER A 7 -7.456 6.247 -3.692 1.00 0.00 H new ATOM 114 N CYS A 8 -7.229 3.204 -1.029 1.00 0.00 N ATOM 115 CA CYS A 8 -8.131 2.999 0.099 1.00 0.00 C ATOM 116 C CYS A 8 -8.686 4.323 0.615 1.00 0.00 C ATOM 117 O CYS A 8 -9.752 4.355 1.230 1.00 0.00 O ATOM 118 CB CYS A 8 -7.408 2.263 1.228 1.00 0.00 C ATOM 119 SG CYS A 8 -6.068 3.225 2.005 1.00 0.00 S ATOM 0 H CYS A 8 -6.335 3.629 -0.783 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.967 2.393 -0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.135 1.989 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.994 1.335 0.835 1.00 0.00 H new ATOM 124 N LEU A 9 -7.954 5.410 0.359 1.00 0.00 N ATOM 125 CA LEU A 9 -8.348 6.756 0.792 1.00 0.00 C ATOM 126 C LEU A 9 -9.287 6.717 1.998 1.00 0.00 C ATOM 127 O LEU A 9 -10.506 6.635 1.849 1.00 0.00 O ATOM 128 CB LEU A 9 -9.021 7.503 -0.362 1.00 0.00 C ATOM 129 CG LEU A 9 -10.304 6.856 -0.894 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.523 7.662 -0.475 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.247 6.722 -2.409 1.00 0.00 C ATOM 0 H LEU A 9 -7.072 5.384 -0.153 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.441 7.281 1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.253 8.516 -0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.309 7.590 -1.183 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.388 5.858 -0.464 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.424 7.187 -0.862 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.574 7.705 0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.446 8.673 -0.875 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.167 6.260 -2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.137 7.709 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.396 6.100 -2.688 1.00 0.00 H new ATOM 143 N GLY A 10 -8.708 6.773 3.194 1.00 0.00 N ATOM 144 CA GLY A 10 -9.508 6.738 4.406 1.00 0.00 C ATOM 145 C GLY A 10 -8.668 6.636 5.667 1.00 0.00 C ATOM 146 O GLY A 10 -9.115 7.024 6.747 1.00 0.00 O ATOM 0 H GLY A 10 -7.702 6.842 3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.122 7.638 4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.190 5.889 4.360 1.00 0.00 H new ATOM 150 N GLN A 11 -7.450 6.112 5.535 1.00 0.00 N ATOM 151 CA GLN A 11 -6.545 5.958 6.676 1.00 0.00 C ATOM 152 C GLN A 11 -6.961 4.790 7.570 1.00 0.00 C ATOM 153 O GLN A 11 -6.149 3.916 7.875 1.00 0.00 O ATOM 154 CB GLN A 11 -6.488 7.245 7.499 1.00 0.00 C ATOM 155 CG GLN A 11 -6.461 8.510 6.657 1.00 0.00 C ATOM 156 CD GLN A 11 -5.942 9.710 7.426 1.00 0.00 C ATOM 157 OE1 GLN A 11 -6.600 10.749 7.496 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.756 9.574 8.006 1.00 0.00 N ATOM 0 H GLN A 11 -7.066 5.786 4.648 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.554 5.745 6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.352 7.280 8.163 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.601 7.222 8.132 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.834 8.346 5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.467 8.722 6.294 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.245 8.695 7.922 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.355 10.348 8.535 1.00 0.00 H new ATOM 167 N GLN A 12 -8.222 4.777 7.994 1.00 0.00 N ATOM 168 CA GLN A 12 -8.723 3.713 8.854 1.00 0.00 C ATOM 169 C GLN A 12 -9.232 2.524 8.038 1.00 0.00 C ATOM 170 O GLN A 12 -9.842 1.605 8.586 1.00 0.00 O ATOM 171 CB GLN A 12 -9.841 4.236 9.763 1.00 0.00 C ATOM 172 CG GLN A 12 -10.721 5.303 9.125 1.00 0.00 C ATOM 173 CD GLN A 12 -11.248 4.888 7.766 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.540 4.968 6.761 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.498 4.441 7.726 1.00 0.00 N ATOM 0 H GLN A 12 -8.912 5.489 7.756 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.890 3.372 9.469 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.469 3.398 10.066 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.395 4.644 10.670 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.561 5.519 9.786 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.150 6.226 9.023 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.049 4.391 8.583 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.907 4.148 6.839 1.00 0.00 H new ATOM 184 N VAL A 13 -8.978 2.540 6.731 1.00 0.00 N ATOM 185 CA VAL A 13 -9.410 1.455 5.857 1.00 0.00 C ATOM 186 C VAL A 13 -8.230 0.577 5.447 1.00 0.00 C ATOM 187 O VAL A 13 -7.638 0.776 4.386 1.00 0.00 O ATOM 188 CB VAL A 13 -10.100 1.992 4.589 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.694 0.850 3.780 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.169 3.012 4.952 1.00 0.00 C ATOM 0 H VAL A 13 -8.477 3.291 6.256 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.125 0.859 6.424 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.351 2.491 3.974 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.177 1.249 2.888 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.902 0.161 3.486 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.430 0.320 4.385 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.645 3.380 4.043 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.918 2.543 5.589 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.711 3.846 5.484 1.00 0.00 H new ATOM 200 N PRO A 14 -7.870 -0.410 6.285 1.00 0.00 N ATOM 201 CA PRO A 14 -6.755 -1.316 6.000 1.00 0.00 C ATOM 202 C PRO A 14 -7.068 -2.275 4.858 1.00 0.00 C ATOM 203 O PRO A 14 -8.228 -2.499 4.522 1.00 0.00 O ATOM 204 CB PRO A 14 -6.574 -2.087 7.308 1.00 0.00 C ATOM 205 CG PRO A 14 -7.906 -2.031 7.973 1.00 0.00 C ATOM 206 CD PRO A 14 -8.522 -0.717 7.572 1.00 0.00 C ATOM 0 HA PRO A 14 -5.863 -0.775 5.684 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.269 -3.117 7.121 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.802 -1.634 7.930 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.533 -2.866 7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.803 -2.098 9.056 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.604 -0.797 7.465 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.331 0.059 8.314 1.00 0.00 H new ATOM 214 N CYS A 15 -6.020 -2.835 4.264 1.00 0.00 N ATOM 215 CA CYS A 15 -6.183 -3.771 3.157 1.00 0.00 C ATOM 216 C CYS A 15 -6.909 -5.035 3.605 1.00 0.00 C ATOM 217 O CYS A 15 -6.684 -5.535 4.707 1.00 0.00 O ATOM 218 CB CYS A 15 -4.822 -4.137 2.562 1.00 0.00 C ATOM 219 SG CYS A 15 -4.919 -4.905 0.912 1.00 0.00 S ATOM 0 H CYS A 15 -5.051 -2.658 4.529 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.787 -3.281 2.394 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.211 -3.237 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.312 -4.821 3.241 1.00 0.00 H new ATOM 224 N CYS A 16 -7.775 -5.549 2.738 1.00 0.00 N ATOM 225 CA CYS A 16 -8.532 -6.760 3.036 1.00 0.00 C ATOM 226 C CYS A 16 -7.637 -8.001 3.008 1.00 0.00 C ATOM 227 O CYS A 16 -8.077 -9.097 3.353 1.00 0.00 O ATOM 228 CB CYS A 16 -9.679 -6.922 2.038 1.00 0.00 C ATOM 229 SG CYS A 16 -11.325 -7.139 2.798 1.00 0.00 S ATOM 0 H CYS A 16 -7.970 -5.145 1.822 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.939 -6.660 4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.705 -6.046 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.471 -7.783 1.402 1.00 0.00 H new ATOM 234 N ASP A 17 -6.382 -7.829 2.590 1.00 0.00 N ATOM 235 CA ASP A 17 -5.446 -8.946 2.515 1.00 0.00 C ATOM 236 C ASP A 17 -4.699 -9.141 3.834 1.00 0.00 C ATOM 237 O ASP A 17 -4.333 -8.172 4.502 1.00 0.00 O ATOM 238 CB ASP A 17 -4.447 -8.720 1.380 1.00 0.00 C ATOM 239 CG ASP A 17 -5.048 -9.005 0.017 1.00 0.00 C ATOM 240 OD1 ASP A 17 -6.019 -9.788 -0.051 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.548 -8.447 -0.981 1.00 0.00 O ATOM 0 H ASP A 17 -5.994 -6.931 2.300 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.022 -9.850 2.317 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.094 -7.689 1.410 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.578 -9.360 1.532 1.00 0.00 H new ATOM 246 N PRO A 18 -4.449 -10.406 4.221 1.00 0.00 N ATOM 247 CA PRO A 18 -3.735 -10.726 5.459 1.00 0.00 C ATOM 248 C PRO A 18 -2.377 -10.041 5.524 1.00 0.00 C ATOM 249 O PRO A 18 -1.616 -10.054 4.556 1.00 0.00 O ATOM 250 CB PRO A 18 -3.569 -12.252 5.410 1.00 0.00 C ATOM 251 CG PRO A 18 -3.858 -12.637 3.998 1.00 0.00 C ATOM 252 CD PRO A 18 -4.833 -11.618 3.484 1.00 0.00 C ATOM 0 HA PRO A 18 -4.276 -10.383 6.340 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.560 -12.547 5.699 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.255 -12.744 6.100 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.947 -12.642 3.400 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.279 -13.641 3.945 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.746 -11.481 2.406 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.865 -11.906 3.687 1.00 0.00 H new ATOM 260 N CYS A 19 -2.077 -9.444 6.671 1.00 0.00 N ATOM 261 CA CYS A 19 -0.816 -8.755 6.870 1.00 0.00 C ATOM 262 C CYS A 19 -0.630 -7.624 5.853 1.00 0.00 C ATOM 263 O CYS A 19 0.477 -7.111 5.683 1.00 0.00 O ATOM 264 CB CYS A 19 0.334 -9.767 6.810 1.00 0.00 C ATOM 265 SG CYS A 19 1.271 -9.808 5.241 1.00 0.00 S ATOM 0 H CYS A 19 -2.697 -9.426 7.480 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.819 -8.289 7.855 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.029 -9.549 7.621 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.071 -10.762 6.996 1.00 0.00 H new ATOM 270 N ALA A 20 -1.714 -7.227 5.188 1.00 0.00 N ATOM 271 CA ALA A 20 -1.649 -6.153 4.206 1.00 0.00 C ATOM 272 C ALA A 20 -2.195 -4.855 4.787 1.00 0.00 C ATOM 273 O ALA A 20 -3.246 -4.843 5.427 1.00 0.00 O ATOM 274 CB ALA A 20 -2.416 -6.538 2.949 1.00 0.00 C ATOM 0 H ALA A 20 -2.642 -7.632 5.312 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.604 -5.994 3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.358 -5.726 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.980 -7.440 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.460 -6.725 3.202 1.00 0.00 H new ATOM 280 N THR A 21 -1.472 -3.763 4.563 1.00 0.00 N ATOM 281 CA THR A 21 -1.884 -2.460 5.071 1.00 0.00 C ATOM 282 C THR A 21 -1.726 -1.384 4.003 1.00 0.00 C ATOM 283 O THR A 21 -0.845 -1.472 3.149 1.00 0.00 O ATOM 284 CB THR A 21 -1.066 -2.090 6.310 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.535 -0.881 6.878 1.00 0.00 O ATOM 286 CG2 THR A 21 0.411 -1.921 6.023 1.00 0.00 C ATOM 0 H THR A 21 -0.600 -3.754 4.034 1.00 0.00 H new ATOM 0 HA THR A 21 -2.937 -2.522 5.345 1.00 0.00 H new ATOM 0 HB THR A 21 -1.192 -2.925 7.000 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.000 -0.663 7.670 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.933 -1.659 6.943 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.814 -2.854 5.630 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.551 -1.128 5.289 1.00 0.00 H new ATOM 294 N CYS A 22 -2.585 -0.373 4.057 1.00 0.00 N ATOM 295 CA CYS A 22 -2.540 0.719 3.091 1.00 0.00 C ATOM 296 C CYS A 22 -1.335 1.620 3.340 1.00 0.00 C ATOM 297 O CYS A 22 -0.929 1.830 4.483 1.00 0.00 O ATOM 298 CB CYS A 22 -3.828 1.541 3.162 1.00 0.00 C ATOM 299 SG CYS A 22 -4.392 2.176 1.550 1.00 0.00 S ATOM 0 H CYS A 22 -3.320 -0.286 4.758 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.445 0.286 2.095 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.617 0.925 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.673 2.382 3.838 1.00 0.00 H new ATOM 304 N TYR A 23 -0.769 2.152 2.262 1.00 0.00 N ATOM 305 CA TYR A 23 0.388 3.034 2.361 1.00 0.00 C ATOM 306 C TYR A 23 0.286 4.171 1.344 1.00 0.00 C ATOM 307 O TYR A 23 -0.178 3.971 0.220 1.00 0.00 O ATOM 308 CB TYR A 23 1.685 2.234 2.163 1.00 0.00 C ATOM 309 CG TYR A 23 2.363 2.448 0.825 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.245 3.505 0.633 1.00 0.00 C ATOM 311 CD2 TYR A 23 2.124 1.592 -0.243 1.00 0.00 C ATOM 312 CE1 TYR A 23 3.866 3.704 -0.585 1.00 0.00 C ATOM 313 CE2 TYR A 23 2.741 1.784 -1.463 1.00 0.00 C ATOM 314 CZ TYR A 23 3.613 2.841 -1.630 1.00 0.00 C ATOM 315 OH TYR A 23 4.230 3.034 -2.844 1.00 0.00 O ATOM 0 H TYR A 23 -1.093 1.988 1.309 1.00 0.00 H new ATOM 0 HA TYR A 23 0.407 3.475 3.357 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.384 2.500 2.956 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.462 1.173 2.277 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.448 4.182 1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 23 1.444 0.762 -0.117 1.00 0.00 H new ATOM 0 HE1 TYR A 23 4.547 4.532 -0.718 1.00 0.00 H new ATOM 0 HE2 TYR A 23 2.542 1.110 -2.283 1.00 0.00 H new ATOM 0 HH TYR A 23 4.351 2.170 -3.290 1.00 0.00 H new ATOM 325 N CYS A 24 0.718 5.361 1.750 1.00 0.00 N ATOM 326 CA CYS A 24 0.674 6.530 0.878 1.00 0.00 C ATOM 327 C CYS A 24 2.055 6.848 0.316 1.00 0.00 C ATOM 328 O CYS A 24 3.043 6.876 1.050 1.00 0.00 O ATOM 329 CB CYS A 24 0.134 7.740 1.642 1.00 0.00 C ATOM 330 SG CYS A 24 -1.410 7.417 2.554 1.00 0.00 S ATOM 0 H CYS A 24 1.103 5.541 2.677 1.00 0.00 H new ATOM 0 HA CYS A 24 0.008 6.303 0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.894 8.081 2.345 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.036 8.554 0.938 1.00 0.00 H new ATOM 335 N ARG A 25 2.117 7.090 -0.989 1.00 0.00 N ATOM 336 CA ARG A 25 3.381 7.411 -1.644 1.00 0.00 C ATOM 337 C ARG A 25 3.842 8.823 -1.297 1.00 0.00 C ATOM 338 O ARG A 25 4.971 9.209 -1.599 1.00 0.00 O ATOM 339 CB ARG A 25 3.253 7.253 -3.155 1.00 0.00 C ATOM 340 CG ARG A 25 4.207 6.225 -3.742 1.00 0.00 C ATOM 341 CD ARG A 25 4.037 6.102 -5.248 1.00 0.00 C ATOM 342 NE ARG A 25 5.141 6.721 -5.977 1.00 0.00 N ATOM 343 CZ ARG A 25 6.382 6.240 -5.991 1.00 0.00 C ATOM 344 NH1 ARG A 25 6.681 5.135 -5.318 1.00 0.00 N ATOM 345 NH2 ARG A 25 7.326 6.864 -6.679 1.00 0.00 N ATOM 0 H ARG A 25 1.310 7.070 -1.613 1.00 0.00 H new ATOM 0 HA ARG A 25 4.133 6.712 -1.279 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.230 6.966 -3.397 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.434 8.217 -3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.234 6.508 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.032 5.256 -3.275 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.969 5.049 -5.520 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.099 6.570 -5.546 1.00 0.00 H new ATOM 0 HE ARG A 25 4.950 7.572 -6.506 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.958 4.650 -4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.634 4.771 -5.332 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.102 7.713 -7.198 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.277 6.496 -6.690 1.00 0.00 H new ATOM 359 N PHE A 26 2.964 9.582 -0.658 1.00 0.00 N ATOM 360 CA PHE A 26 3.271 10.945 -0.261 1.00 0.00 C ATOM 361 C PHE A 26 2.592 11.260 1.069 1.00 0.00 C ATOM 362 O PHE A 26 2.278 10.354 1.841 1.00 0.00 O ATOM 363 CB PHE A 26 2.816 11.925 -1.347 1.00 0.00 C ATOM 364 CG PHE A 26 3.879 12.906 -1.757 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.687 13.513 -0.808 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.071 13.220 -3.093 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.665 14.413 -1.183 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.046 14.121 -3.475 1.00 0.00 C ATOM 369 CZ PHE A 26 5.845 14.719 -2.519 1.00 0.00 C ATOM 0 H PHE A 26 2.026 9.272 -0.402 1.00 0.00 H new ATOM 0 HA PHE A 26 4.349 11.049 -0.136 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.497 11.361 -2.223 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.946 12.474 -0.987 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.550 13.279 0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.451 12.755 -3.845 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.289 14.877 -0.433 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.184 14.358 -4.520 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.608 15.424 -2.815 1.00 0.00 H new ATOM 379 N PHE A 27 2.358 12.540 1.334 1.00 0.00 N ATOM 380 CA PHE A 27 1.711 12.957 2.558 1.00 0.00 C ATOM 381 C PHE A 27 0.360 12.264 2.708 1.00 0.00 C ATOM 382 O PHE A 27 0.175 11.422 3.586 1.00 0.00 O ATOM 383 CB PHE A 27 1.532 14.479 2.567 1.00 0.00 C ATOM 384 CG PHE A 27 2.053 15.189 1.346 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.247 15.361 0.231 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.346 15.683 1.315 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.722 16.012 -0.891 1.00 0.00 C ATOM 388 CE2 PHE A 27 3.828 16.337 0.196 1.00 0.00 C ATOM 389 CZ PHE A 27 3.014 16.501 -0.908 1.00 0.00 C ATOM 0 H PHE A 27 2.611 13.306 0.710 1.00 0.00 H new ATOM 0 HA PHE A 27 2.341 12.673 3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.471 14.704 2.674 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.034 14.883 3.446 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.236 14.982 0.240 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.986 15.556 2.176 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.084 16.138 -1.753 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.838 16.719 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.387 17.011 -1.784 1.00 0.00 H new ATOM 399 N ASN A 28 -0.576 12.621 1.836 1.00 0.00 N ATOM 400 CA ASN A 28 -1.909 12.032 1.857 1.00 0.00 C ATOM 401 C ASN A 28 -2.567 12.136 0.484 1.00 0.00 C ATOM 402 O ASN A 28 -3.383 13.024 0.246 1.00 0.00 O ATOM 403 CB ASN A 28 -2.784 12.721 2.910 1.00 0.00 C ATOM 404 CG ASN A 28 -2.584 14.226 2.941 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.906 14.755 3.821 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.177 14.922 1.979 1.00 0.00 N ATOM 0 H ASN A 28 -0.435 13.317 1.104 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.809 10.978 2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.832 12.502 2.706 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.557 12.308 3.893 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.080 15.937 1.950 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.730 14.442 1.269 1.00 0.00 H new ATOM 413 N ALA A 29 -2.204 11.228 -0.421 1.00 0.00 N ATOM 414 CA ALA A 29 -2.768 11.241 -1.766 1.00 0.00 C ATOM 415 C ALA A 29 -2.794 9.846 -2.382 1.00 0.00 C ATOM 416 O ALA A 29 -3.857 9.246 -2.536 1.00 0.00 O ATOM 417 CB ALA A 29 -1.981 12.194 -2.653 1.00 0.00 C ATOM 0 H ALA A 29 -1.529 10.483 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.799 11.586 -1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.410 12.196 -3.655 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.026 13.200 -2.236 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.942 11.869 -2.704 1.00 0.00 H new ATOM 423 N PHE A 30 -1.621 9.336 -2.741 1.00 0.00 N ATOM 424 CA PHE A 30 -1.517 8.014 -3.349 1.00 0.00 C ATOM 425 C PHE A 30 -1.487 6.922 -2.284 1.00 0.00 C ATOM 426 O PHE A 30 -0.467 6.262 -2.087 1.00 0.00 O ATOM 427 CB PHE A 30 -0.264 7.931 -4.223 1.00 0.00 C ATOM 428 CG PHE A 30 -0.261 8.908 -5.363 1.00 0.00 C ATOM 429 CD1 PHE A 30 0.014 10.248 -5.143 1.00 0.00 C ATOM 430 CD2 PHE A 30 -0.531 8.486 -6.655 1.00 0.00 C ATOM 431 CE1 PHE A 30 0.018 11.150 -6.191 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.529 9.383 -7.707 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.254 10.717 -7.472 1.00 0.00 C ATOM 0 H PHE A 30 -0.730 9.817 -2.622 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.397 7.858 -3.973 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.614 8.107 -3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.175 6.920 -4.621 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.228 10.592 -4.142 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.745 7.444 -6.842 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.234 12.192 -6.007 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.742 9.042 -8.710 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.252 11.420 -8.292 1.00 0.00 H new ATOM 443 N CYS A 31 -2.613 6.737 -1.603 1.00 0.00 N ATOM 444 CA CYS A 31 -2.718 5.724 -0.558 1.00 0.00 C ATOM 445 C CYS A 31 -3.418 4.472 -1.075 1.00 0.00 C ATOM 446 O CYS A 31 -4.618 4.491 -1.350 1.00 0.00 O ATOM 447 CB CYS A 31 -3.477 6.284 0.647 1.00 0.00 C ATOM 448 SG CYS A 31 -2.867 7.900 1.226 1.00 0.00 S ATOM 0 H CYS A 31 -3.466 7.275 -1.756 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.708 5.451 -0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.531 6.378 0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.413 5.569 1.467 1.00 0.00 H new ATOM 453 N TYR A 32 -2.666 3.383 -1.200 1.00 0.00 N ATOM 454 CA TYR A 32 -3.224 2.121 -1.679 1.00 0.00 C ATOM 455 C TYR A 32 -2.712 0.947 -0.851 1.00 0.00 C ATOM 456 O TYR A 32 -1.779 1.089 -0.061 1.00 0.00 O ATOM 457 CB TYR A 32 -2.887 1.907 -3.157 1.00 0.00 C ATOM 458 CG TYR A 32 -1.481 2.318 -3.533 1.00 0.00 C ATOM 459 CD1 TYR A 32 -1.174 3.644 -3.802 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.464 1.376 -3.622 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.109 4.024 -4.150 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.822 1.747 -3.968 1.00 0.00 C ATOM 463 CZ TYR A 32 1.103 3.071 -4.231 1.00 0.00 C ATOM 464 OH TYR A 32 2.382 3.443 -4.578 1.00 0.00 O ATOM 0 H TYR A 32 -1.671 3.348 -0.977 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.307 2.174 -1.570 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.024 0.854 -3.402 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.594 2.470 -3.766 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.950 4.392 -3.738 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -0.681 0.338 -3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.332 5.060 -4.357 1.00 0.00 H new ATOM 0 HE2 TYR A 32 1.603 1.003 -4.032 1.00 0.00 H new ATOM 0 HH TYR A 32 2.952 3.436 -3.781 1.00 0.00 H new ATOM 474 N CYS A 33 -3.337 -0.214 -1.031 1.00 0.00 N ATOM 475 CA CYS A 33 -2.952 -1.415 -0.294 1.00 0.00 C ATOM 476 C CYS A 33 -1.471 -1.736 -0.477 1.00 0.00 C ATOM 477 O CYS A 33 -0.907 -1.542 -1.553 1.00 0.00 O ATOM 478 CB CYS A 33 -3.799 -2.610 -0.743 1.00 0.00 C ATOM 479 SG CYS A 33 -3.268 -4.212 -0.045 1.00 0.00 S ATOM 0 H CYS A 33 -4.112 -0.349 -1.680 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.129 -1.221 0.764 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.837 -2.431 -0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.769 -2.673 -1.831 1.00 0.00 H new ATOM 484 N ARG A 34 -0.855 -2.240 0.587 1.00 0.00 N ATOM 485 CA ARG A 34 0.553 -2.608 0.566 1.00 0.00 C ATOM 486 C ARG A 34 0.757 -3.964 1.233 1.00 0.00 C ATOM 487 O ARG A 34 0.521 -4.116 2.434 1.00 0.00 O ATOM 488 CB ARG A 34 1.396 -1.545 1.273 1.00 0.00 C ATOM 489 CG ARG A 34 2.790 -1.386 0.687 1.00 0.00 C ATOM 490 CD ARG A 34 3.715 -0.650 1.644 1.00 0.00 C ATOM 491 NE ARG A 34 4.913 -0.150 0.970 1.00 0.00 N ATOM 492 CZ ARG A 34 5.832 0.609 1.560 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.697 0.958 2.833 1.00 0.00 N ATOM 494 NH2 ARG A 34 6.890 1.020 0.874 1.00 0.00 N ATOM 0 H ARG A 34 -1.316 -2.404 1.482 1.00 0.00 H new ATOM 0 HA ARG A 34 0.874 -2.674 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.877 -0.588 1.221 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.482 -1.804 2.328 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.205 -2.368 0.461 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.730 -0.841 -0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.179 0.184 2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.007 -1.319 2.453 1.00 0.00 H new ATOM 0 HE ARG A 34 5.052 -0.398 -0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.885 0.644 3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.405 1.540 3.280 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.998 0.754 -0.105 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.596 1.602 1.325 1.00 0.00 H new ATOM 508 N LYS A 35 1.186 -4.948 0.449 1.00 0.00 N ATOM 509 CA LYS A 35 1.412 -6.296 0.965 1.00 0.00 C ATOM 510 C LYS A 35 2.798 -6.439 1.595 1.00 0.00 C ATOM 511 O LYS A 35 3.238 -7.551 1.888 1.00 0.00 O ATOM 512 CB LYS A 35 1.236 -7.340 -0.146 1.00 0.00 C ATOM 513 CG LYS A 35 1.762 -6.902 -1.506 1.00 0.00 C ATOM 514 CD LYS A 35 3.190 -6.385 -1.421 1.00 0.00 C ATOM 515 CE LYS A 35 4.160 -7.487 -1.025 1.00 0.00 C ATOM 516 NZ LYS A 35 4.477 -8.386 -2.169 1.00 0.00 N ATOM 0 H LYS A 35 1.384 -4.839 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 35 0.668 -6.470 1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.745 -8.257 0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.177 -7.579 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.721 -7.742 -2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.117 -6.122 -1.911 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.485 -5.968 -2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.242 -5.575 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.080 -7.042 -0.647 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.732 -8.072 -0.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.141 -9.123 -1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.602 -8.831 -2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.909 -7.833 -2.936 1.00 0.00 H new ATOM 530 N LEU A 36 3.480 -5.318 1.807 1.00 0.00 N ATOM 531 CA LEU A 36 4.805 -5.338 2.404 1.00 0.00 C ATOM 532 C LEU A 36 5.778 -6.135 1.554 1.00 0.00 C ATOM 533 O LEU A 36 5.684 -7.359 1.455 1.00 0.00 O ATOM 534 CB LEU A 36 4.742 -5.910 3.817 1.00 0.00 C ATOM 535 CG LEU A 36 4.454 -4.869 4.894 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.065 -5.069 5.480 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.510 -4.919 5.988 1.00 0.00 C ATOM 0 H LEU A 36 3.135 -4.387 1.574 1.00 0.00 H new ATOM 0 HA LEU A 36 5.167 -4.311 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.970 -6.679 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.690 -6.399 4.043 1.00 0.00 H new ATOM 0 HG LEU A 36 4.489 -3.883 4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.881 -4.316 6.246 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.320 -4.973 4.690 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.997 -6.062 5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.285 -4.168 6.746 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.512 -5.908 6.447 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.490 -4.717 5.557 1.00 0.00 H new ATOM 549 N GLY A 37 6.715 -5.426 0.944 1.00 0.00 N ATOM 550 CA GLY A 37 7.706 -6.068 0.102 1.00 0.00 C ATOM 551 C GLY A 37 8.834 -6.693 0.902 1.00 0.00 C ATOM 552 O GLY A 37 10.006 -6.390 0.675 1.00 0.00 O ATOM 0 H GLY A 37 6.808 -4.413 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.223 -6.837 -0.500 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.119 -5.335 -0.590 1.00 0.00 H new ATOM 556 N THR A 38 8.481 -7.569 1.837 1.00 0.00 N ATOM 557 CA THR A 38 9.474 -8.237 2.669 1.00 0.00 C ATOM 558 C THR A 38 9.938 -9.532 2.013 1.00 0.00 C ATOM 559 O THR A 38 9.549 -10.625 2.425 1.00 0.00 O ATOM 560 CB THR A 38 8.896 -8.531 4.055 1.00 0.00 C ATOM 561 OG1 THR A 38 7.578 -9.041 3.952 1.00 0.00 O ATOM 562 CG2 THR A 38 8.847 -7.313 4.953 1.00 0.00 C ATOM 0 H THR A 38 7.516 -7.832 2.037 1.00 0.00 H new ATOM 0 HA THR A 38 10.332 -7.573 2.778 1.00 0.00 H new ATOM 0 HB THR A 38 9.569 -9.264 4.499 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.227 -9.224 4.849 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.427 -7.590 5.920 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.855 -6.924 5.094 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.223 -6.547 4.493 1.00 0.00 H new ATOM 570 N ALA A 39 10.771 -9.402 0.987 1.00 0.00 N ATOM 571 CA ALA A 39 11.288 -10.562 0.270 1.00 0.00 C ATOM 572 C ALA A 39 12.108 -11.464 1.185 1.00 0.00 C ATOM 573 O ALA A 39 12.336 -12.634 0.880 1.00 0.00 O ATOM 574 CB ALA A 39 12.123 -10.116 -0.922 1.00 0.00 C ATOM 0 H ALA A 39 11.103 -8.505 0.633 1.00 0.00 H new ATOM 0 HA ALA A 39 10.436 -11.140 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.503 -10.992 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.505 -9.526 -1.599 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.960 -9.511 -0.574 1.00 0.00 H new ATOM 580 N MET A 40 12.548 -10.914 2.310 1.00 0.00 N ATOM 581 CA MET A 40 13.341 -11.669 3.272 1.00 0.00 C ATOM 582 C MET A 40 12.437 -12.455 4.218 1.00 0.00 C ATOM 583 O MET A 40 12.778 -13.557 4.647 1.00 0.00 O ATOM 584 CB MET A 40 14.246 -10.730 4.071 1.00 0.00 C ATOM 585 CG MET A 40 15.667 -10.656 3.537 1.00 0.00 C ATOM 586 SD MET A 40 16.358 -8.992 3.628 1.00 0.00 S ATOM 587 CE MET A 40 17.664 -9.101 2.407 1.00 0.00 C ATOM 0 H MET A 40 12.369 -9.947 2.579 1.00 0.00 H new ATOM 0 HA MET A 40 13.963 -12.374 2.721 1.00 0.00 H new ATOM 0 HB2 MET A 40 13.812 -9.730 4.067 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.273 -11.061 5.109 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.300 -11.339 4.103 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.680 -10.994 2.501 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.186 -8.146 2.346 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.368 -9.882 2.696 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.234 -9.342 1.435 1.00 0.00 H new ATOM 597 N ASN A 41 11.282 -11.879 4.536 1.00 0.00 N ATOM 598 CA ASN A 41 10.328 -12.524 5.430 1.00 0.00 C ATOM 599 C ASN A 41 8.896 -12.111 5.087 1.00 0.00 C ATOM 600 O ASN A 41 8.227 -11.443 5.876 1.00 0.00 O ATOM 601 CB ASN A 41 10.640 -12.171 6.885 1.00 0.00 C ATOM 602 CG ASN A 41 11.775 -13.003 7.451 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.546 -13.974 8.173 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.005 -12.626 7.125 1.00 0.00 N ATOM 0 H ASN A 41 10.985 -10.968 4.188 1.00 0.00 H new ATOM 0 HA ASN A 41 10.417 -13.603 5.300 1.00 0.00 H new ATOM 0 HB2 ASN A 41 10.899 -11.114 6.952 1.00 0.00 H new ATOM 0 HB3 ASN A 41 9.747 -12.319 7.492 1.00 0.00 H new ATOM 0 HD21 ASN A 41 13.808 -13.148 7.476 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.147 -11.815 6.524 1.00 0.00 H new ATOM 611 N PRO A 42 8.407 -12.505 3.899 1.00 0.00 N ATOM 612 CA PRO A 42 7.052 -12.175 3.455 1.00 0.00 C ATOM 613 C PRO A 42 6.001 -13.088 4.082 1.00 0.00 C ATOM 614 O PRO A 42 6.334 -14.114 4.675 1.00 0.00 O ATOM 615 CB PRO A 42 7.124 -12.397 1.946 1.00 0.00 C ATOM 616 CG PRO A 42 8.142 -13.473 1.772 1.00 0.00 C ATOM 617 CD PRO A 42 9.136 -13.307 2.895 1.00 0.00 C ATOM 0 HA PRO A 42 6.755 -11.166 3.741 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.157 -12.697 1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.417 -11.486 1.425 1.00 0.00 H new ATOM 0 HG2 PRO A 42 7.676 -14.458 1.809 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.634 -13.389 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 42 9.445 -14.270 3.301 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.039 -12.799 2.557 1.00 0.00 H new ATOM 625 N CYS A 43 4.733 -12.710 3.948 1.00 0.00 N ATOM 626 CA CYS A 43 3.644 -13.474 4.489 1.00 0.00 C ATOM 627 C CYS A 43 3.271 -14.614 3.555 1.00 0.00 C ATOM 628 O CYS A 43 4.082 -15.495 3.267 1.00 0.00 O ATOM 629 CB CYS A 43 2.461 -12.542 4.695 1.00 0.00 C ATOM 630 SG CYS A 43 2.842 -11.033 5.640 1.00 0.00 S ATOM 0 H CYS A 43 4.445 -11.863 3.459 1.00 0.00 H new ATOM 0 HA CYS A 43 3.939 -13.914 5.441 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.067 -12.255 3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 43 1.670 -13.088 5.210 1.00 0.00 H new ATOM 635 N SER A 44 2.039 -14.583 3.094 1.00 0.00 N ATOM 636 CA SER A 44 1.527 -15.599 2.195 1.00 0.00 C ATOM 637 C SER A 44 1.923 -15.300 0.753 1.00 0.00 C ATOM 638 O SER A 44 1.146 -14.724 -0.008 1.00 0.00 O ATOM 639 CB SER A 44 0.005 -15.696 2.312 1.00 0.00 C ATOM 640 OG SER A 44 -0.428 -15.368 3.621 1.00 0.00 O ATOM 0 H SER A 44 1.364 -13.855 3.330 1.00 0.00 H new ATOM 0 HA SER A 44 1.966 -16.555 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.462 -15.024 1.592 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.319 -16.706 2.061 1.00 0.00 H new ATOM 0 HG SER A 44 -1.404 -15.436 3.669 1.00 0.00 H new