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+ 150:sc= 1.04 (180deg=0.086) USER MOD Single : A 5 HIS : no HD1:sc= -0.566 K(o=-0.57,f=-0.011) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0152 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 12 GLN : amide:sc= -7.99! C(o=-8!,f=-19!) 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= -1.66 K(o=-1.7,f=-7.1!) USER MOD Single : A 32 TYR OH : rot 150:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 161:sc= -0.473 (180deg=-0.942) USER MOD Single : A 38 THR OG1 : rot -178:sc= -0.702 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 44 SER OG : rot 51:sc= 0.0538 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.779 -3.632 3.275 1.00 0.00 N ATOM 2 CA CYS A 1 -11.380 -3.118 3.276 1.00 0.00 C ATOM 3 C CYS A 1 -10.931 -2.758 1.860 1.00 0.00 C ATOM 4 O CYS A 1 -11.755 -2.584 0.963 1.00 0.00 O ATOM 5 CB CYS A 1 -10.436 -4.181 3.871 1.00 0.00 C ATOM 6 SG CYS A 1 -11.250 -5.651 4.582 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.900 -4.310 4.054 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.440 -2.839 3.400 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.974 -4.106 2.370 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.343 -2.216 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.750 -4.510 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.833 -3.711 4.648 1.00 0.00 H new ATOM 11 N VAL A 2 -9.620 -2.654 1.669 1.00 0.00 N ATOM 12 CA VAL A 2 -9.057 -2.321 0.365 1.00 0.00 C ATOM 13 C VAL A 2 -8.689 -3.582 -0.398 1.00 0.00 C ATOM 14 O VAL A 2 -8.645 -4.672 0.171 1.00 0.00 O ATOM 15 CB VAL A 2 -7.809 -1.424 0.496 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.526 -0.704 -0.813 1.00 0.00 C ATOM 17 CG2 VAL A 2 -7.976 -0.424 1.633 1.00 0.00 C ATOM 0 H VAL A 2 -8.926 -2.796 2.403 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.823 -1.772 -0.183 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.956 -2.062 0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.642 -0.077 -0.699 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.352 -1.437 -1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.381 -0.082 -1.078 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.083 0.197 1.705 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.843 0.208 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.122 -0.960 2.571 1.00 0.00 H new ATOM 27 N ARG A 3 -8.438 -3.433 -1.691 1.00 0.00 N ATOM 28 CA ARG A 3 -8.091 -4.574 -2.519 1.00 0.00 C ATOM 29 C ARG A 3 -6.634 -4.978 -2.310 1.00 0.00 C ATOM 30 O ARG A 3 -5.990 -4.536 -1.362 1.00 0.00 O ATOM 31 CB ARG A 3 -8.347 -4.262 -3.995 1.00 0.00 C ATOM 32 CG ARG A 3 -9.689 -3.596 -4.253 1.00 0.00 C ATOM 33 CD ARG A 3 -9.986 -3.501 -5.739 1.00 0.00 C ATOM 34 NE ARG A 3 -11.260 -2.836 -6.002 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.857 -2.820 -7.191 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.302 -3.434 -8.229 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.015 -2.191 -7.343 1.00 0.00 N ATOM 0 H ARG A 3 -8.468 -2.541 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.724 -5.411 -2.222 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -7.552 -3.613 -4.364 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.294 -5.188 -4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.478 -4.162 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.691 -2.598 -3.816 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.183 -2.955 -6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.004 -4.502 -6.170 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.719 -2.355 -5.228 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.413 -3.922 -8.118 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.765 -3.418 -9.138 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.448 -1.720 -6.548 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.473 -2.179 -8.254 1.00 0.00 H new ATOM 51 N LEU A 4 -6.123 -5.825 -3.197 1.00 0.00 N ATOM 52 CA LEU A 4 -4.750 -6.295 -3.103 1.00 0.00 C ATOM 53 C LEU A 4 -3.760 -5.173 -3.393 1.00 0.00 C ATOM 54 O LEU A 4 -2.705 -5.087 -2.768 1.00 0.00 O ATOM 55 CB LEU A 4 -4.528 -7.442 -4.086 1.00 0.00 C ATOM 56 CG LEU A 4 -3.111 -8.002 -4.104 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.898 -8.958 -2.941 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.823 -8.693 -5.429 1.00 0.00 C ATOM 0 H LEU A 4 -6.643 -6.200 -3.991 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.581 -6.644 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.220 -8.249 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.780 -7.097 -5.089 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.414 -7.171 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.880 -9.347 -2.972 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.056 -8.429 -2.001 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.605 -9.784 -3.015 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.806 -9.086 -5.421 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.527 -9.512 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.929 -7.977 -6.244 1.00 0.00 H new ATOM 70 N HIS A 5 -4.112 -4.317 -4.341 1.00 0.00 N ATOM 71 CA HIS A 5 -3.263 -3.203 -4.712 1.00 0.00 C ATOM 72 C HIS A 5 -4.081 -2.067 -5.316 1.00 0.00 C ATOM 73 O HIS A 5 -3.972 -1.770 -6.506 1.00 0.00 O ATOM 74 CB HIS A 5 -2.180 -3.657 -5.696 1.00 0.00 C ATOM 75 CG HIS A 5 -2.694 -4.545 -6.785 1.00 0.00 C ATOM 76 ND1 HIS A 5 -1.911 -5.489 -7.419 1.00 0.00 N ATOM 77 CD2 HIS A 5 -3.920 -4.635 -7.354 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.634 -6.116 -8.330 1.00 0.00 C ATOM 79 NE2 HIS A 5 -3.856 -5.616 -8.311 1.00 0.00 N ATOM 0 H HIS A 5 -4.984 -4.376 -4.867 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.782 -2.833 -3.807 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.716 -2.778 -6.144 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.400 -4.184 -5.147 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.788 -4.044 -7.101 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.285 -6.904 -8.980 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.627 -5.911 -8.910 1.00 0.00 H new ATOM 88 N GLU A 6 -4.897 -1.434 -4.483 1.00 0.00 N ATOM 89 CA GLU A 6 -5.736 -0.326 -4.924 1.00 0.00 C ATOM 90 C GLU A 6 -5.771 0.779 -3.874 1.00 0.00 C ATOM 91 O GLU A 6 -5.306 0.592 -2.748 1.00 0.00 O ATOM 92 CB GLU A 6 -7.156 -0.818 -5.213 1.00 0.00 C ATOM 93 CG GLU A 6 -7.941 0.097 -6.138 1.00 0.00 C ATOM 94 CD GLU A 6 -8.763 -0.667 -7.157 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.163 -1.380 -7.988 1.00 0.00 O ATOM 96 OE2 GLU A 6 -10.006 -0.556 -7.121 1.00 0.00 O ATOM 0 H GLU A 6 -4.996 -1.669 -3.495 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.307 0.081 -5.840 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.104 -1.812 -5.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.695 -0.918 -4.271 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.602 0.728 -5.543 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.250 0.760 -6.658 1.00 0.00 H new ATOM 103 N SER A 7 -6.326 1.927 -4.248 1.00 0.00 N ATOM 104 CA SER A 7 -6.425 3.060 -3.335 1.00 0.00 C ATOM 105 C SER A 7 -7.346 2.731 -2.165 1.00 0.00 C ATOM 106 O SER A 7 -8.336 2.018 -2.324 1.00 0.00 O ATOM 107 CB SER A 7 -6.943 4.294 -4.077 1.00 0.00 C ATOM 108 OG SER A 7 -8.313 4.150 -4.414 1.00 0.00 O ATOM 0 H SER A 7 -6.714 2.097 -5.176 1.00 0.00 H new ATOM 0 HA SER A 7 -5.430 3.272 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.810 5.179 -3.455 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.357 4.450 -4.983 1.00 0.00 H new ATOM 0 HG SER A 7 -8.620 4.952 -4.886 1.00 0.00 H new ATOM 114 N CYS A 8 -7.012 3.252 -0.989 1.00 0.00 N ATOM 115 CA CYS A 8 -7.811 3.009 0.207 1.00 0.00 C ATOM 116 C CYS A 8 -8.553 4.270 0.641 1.00 0.00 C ATOM 117 O CYS A 8 -9.604 4.188 1.276 1.00 0.00 O ATOM 118 CB CYS A 8 -6.924 2.501 1.345 1.00 0.00 C ATOM 119 SG CYS A 8 -5.767 3.743 2.009 1.00 0.00 S ATOM 0 H CYS A 8 -6.195 3.844 -0.838 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.551 2.246 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.561 2.146 2.155 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.353 1.644 0.989 1.00 0.00 H new ATOM 124 N LEU A 9 -7.993 5.429 0.287 1.00 0.00 N ATOM 125 CA LEU A 9 -8.578 6.735 0.625 1.00 0.00 C ATOM 126 C LEU A 9 -9.522 6.653 1.825 1.00 0.00 C ATOM 127 O LEU A 9 -10.708 6.363 1.674 1.00 0.00 O ATOM 128 CB LEU A 9 -9.327 7.302 -0.583 1.00 0.00 C ATOM 129 CG LEU A 9 -10.512 6.461 -1.065 1.00 0.00 C ATOM 130 CD1 LEU A 9 -11.829 7.134 -0.705 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.426 6.224 -2.566 1.00 0.00 C ATOM 0 H LEU A 9 -7.123 5.492 -0.241 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.756 7.397 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.688 8.300 -0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -8.623 7.416 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.472 5.495 -0.562 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -12.659 6.521 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.895 7.249 0.377 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.877 8.115 -1.178 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.277 5.624 -2.889 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.438 7.181 -3.087 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.501 5.696 -2.799 1.00 0.00 H new ATOM 143 N GLY A 10 -8.985 6.909 3.013 1.00 0.00 N ATOM 144 CA GLY A 10 -9.794 6.856 4.217 1.00 0.00 C ATOM 145 C GLY A 10 -8.964 6.803 5.485 1.00 0.00 C ATOM 146 O GLY A 10 -9.436 7.182 6.557 1.00 0.00 O ATOM 0 H GLY A 10 -8.006 7.152 3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.444 7.731 4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.441 5.980 4.176 1.00 0.00 H new ATOM 150 N GLN A 11 -7.723 6.332 5.369 1.00 0.00 N ATOM 151 CA GLN A 11 -6.821 6.229 6.517 1.00 0.00 C ATOM 152 C GLN A 11 -7.208 5.067 7.433 1.00 0.00 C ATOM 153 O GLN A 11 -6.370 4.230 7.766 1.00 0.00 O ATOM 154 CB GLN A 11 -6.805 7.533 7.312 1.00 0.00 C ATOM 155 CG GLN A 11 -6.702 8.778 6.445 1.00 0.00 C ATOM 156 CD GLN A 11 -5.305 9.366 6.435 1.00 0.00 C ATOM 157 OE1 GLN A 11 -4.312 8.638 6.451 1.00 0.00 O ATOM 158 NE2 GLN A 11 -5.220 10.691 6.409 1.00 0.00 N ATOM 0 H GLN A 11 -7.318 6.014 4.489 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.821 6.038 6.127 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -7.713 7.593 7.912 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.965 7.514 8.006 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.996 8.531 5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.405 9.528 6.807 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.069 11.256 6.396 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.306 11.143 6.402 1.00 0.00 H new ATOM 167 N GLN A 12 -8.472 5.019 7.843 1.00 0.00 N ATOM 168 CA GLN A 12 -8.948 3.957 8.720 1.00 0.00 C ATOM 169 C GLN A 12 -9.404 2.733 7.925 1.00 0.00 C ATOM 170 O GLN A 12 -10.001 1.813 8.482 1.00 0.00 O ATOM 171 CB GLN A 12 -10.095 4.463 9.601 1.00 0.00 C ATOM 172 CG GLN A 12 -11.020 5.459 8.917 1.00 0.00 C ATOM 173 CD GLN A 12 -11.521 4.965 7.575 1.00 0.00 C ATOM 174 OE1 GLN A 12 -10.865 5.145 6.550 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.691 4.337 7.575 1.00 0.00 N ATOM 0 H GLN A 12 -9.183 5.702 7.582 1.00 0.00 H new ATOM 0 HA GLN A 12 -8.113 3.657 9.354 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.684 3.609 9.936 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -9.674 4.929 10.492 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.872 5.662 9.566 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.492 6.403 8.778 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.201 4.210 8.449 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.079 3.982 6.701 1.00 0.00 H new ATOM 184 N VAL A 13 -9.118 2.722 6.624 1.00 0.00 N ATOM 185 CA VAL A 13 -9.498 1.603 5.769 1.00 0.00 C ATOM 186 C VAL A 13 -8.284 0.749 5.412 1.00 0.00 C ATOM 187 O VAL A 13 -7.672 0.934 4.361 1.00 0.00 O ATOM 188 CB VAL A 13 -10.167 2.087 4.468 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.713 0.911 3.675 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.268 3.093 4.776 1.00 0.00 C ATOM 0 H VAL A 13 -8.626 3.474 6.142 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.212 1.004 6.334 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.413 2.584 3.858 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.181 1.275 2.760 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -9.898 0.234 3.421 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.452 0.380 4.274 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.729 3.424 3.845 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.022 2.625 5.408 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.842 3.952 5.295 1.00 0.00 H new ATOM 200 N PRO A 14 -7.918 -0.204 6.287 1.00 0.00 N ATOM 201 CA PRO A 14 -6.773 -1.088 6.055 1.00 0.00 C ATOM 202 C PRO A 14 -7.032 -2.089 4.939 1.00 0.00 C ATOM 203 O PRO A 14 -8.180 -2.349 4.580 1.00 0.00 O ATOM 204 CB PRO A 14 -6.600 -1.812 7.391 1.00 0.00 C ATOM 205 CG PRO A 14 -7.950 -1.775 8.022 1.00 0.00 C ATOM 206 CD PRO A 14 -8.594 -0.494 7.566 1.00 0.00 C ATOM 0 HA PRO A 14 -5.890 -0.532 5.741 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.260 -2.837 7.244 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.857 -1.316 8.016 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.544 -2.638 7.720 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.872 -1.806 9.109 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.670 -0.611 7.434 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.447 0.309 8.289 1.00 0.00 H new ATOM 214 N CYS A 15 -5.960 -2.646 4.391 1.00 0.00 N ATOM 215 CA CYS A 15 -6.075 -3.620 3.312 1.00 0.00 C ATOM 216 C CYS A 15 -6.778 -4.888 3.786 1.00 0.00 C ATOM 217 O CYS A 15 -6.522 -5.379 4.885 1.00 0.00 O ATOM 218 CB CYS A 15 -4.694 -3.969 2.756 1.00 0.00 C ATOM 219 SG CYS A 15 -4.743 -4.868 1.173 1.00 0.00 S ATOM 0 H CYS A 15 -5.002 -2.441 4.675 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.675 -3.169 2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.123 -3.050 2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.160 -4.573 3.489 1.00 0.00 H new ATOM 224 N CYS A 16 -7.660 -5.414 2.943 1.00 0.00 N ATOM 225 CA CYS A 16 -8.402 -6.631 3.262 1.00 0.00 C ATOM 226 C CYS A 16 -7.500 -7.868 3.209 1.00 0.00 C ATOM 227 O CYS A 16 -7.934 -8.972 3.540 1.00 0.00 O ATOM 228 CB CYS A 16 -9.571 -6.803 2.292 1.00 0.00 C ATOM 229 SG CYS A 16 -11.198 -7.028 3.087 1.00 0.00 S ATOM 0 H CYS A 16 -7.880 -5.016 2.030 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.782 -6.532 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.617 -5.929 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.372 -7.664 1.654 1.00 0.00 H new ATOM 234 N ASP A 17 -6.251 -7.686 2.782 1.00 0.00 N ATOM 235 CA ASP A 17 -5.313 -8.800 2.677 1.00 0.00 C ATOM 236 C ASP A 17 -4.423 -8.907 3.916 1.00 0.00 C ATOM 237 O ASP A 17 -3.892 -7.905 4.403 1.00 0.00 O ATOM 238 CB ASP A 17 -4.446 -8.642 1.428 1.00 0.00 C ATOM 239 CG ASP A 17 -5.098 -9.229 0.191 1.00 0.00 C ATOM 240 OD1 ASP A 17 -5.666 -10.337 0.289 1.00 0.00 O ATOM 241 OD2 ASP A 17 -5.041 -8.579 -0.875 1.00 0.00 O ATOM 0 H ASP A 17 -5.868 -6.782 2.505 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.897 -9.717 2.602 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.244 -7.584 1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.484 -9.128 1.593 1.00 0.00 H new ATOM 246 N PRO A 18 -4.233 -10.134 4.440 1.00 0.00 N ATOM 247 CA PRO A 18 -3.393 -10.367 5.617 1.00 0.00 C ATOM 248 C PRO A 18 -1.994 -9.796 5.429 1.00 0.00 C ATOM 249 O PRO A 18 -1.401 -9.920 4.357 1.00 0.00 O ATOM 250 CB PRO A 18 -3.340 -11.898 5.740 1.00 0.00 C ATOM 251 CG PRO A 18 -3.849 -12.421 4.439 1.00 0.00 C ATOM 252 CD PRO A 18 -4.805 -11.386 3.923 1.00 0.00 C ATOM 0 HA PRO A 18 -3.792 -9.881 6.507 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.323 -12.241 5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.954 -12.246 6.570 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.031 -12.582 3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.348 -13.381 4.573 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.856 -11.389 2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.818 -11.551 4.290 1.00 0.00 H new ATOM 260 N CYS A 19 -1.476 -9.159 6.474 1.00 0.00 N ATOM 261 CA CYS A 19 -0.148 -8.556 6.420 1.00 0.00 C ATOM 262 C CYS A 19 -0.107 -7.416 5.399 1.00 0.00 C ATOM 263 O CYS A 19 0.966 -6.925 5.051 1.00 0.00 O ATOM 264 CB CYS A 19 0.902 -9.616 6.069 1.00 0.00 C ATOM 265 SG CYS A 19 2.621 -9.005 6.099 1.00 0.00 S ATOM 0 H CYS A 19 -1.954 -9.047 7.368 1.00 0.00 H new ATOM 0 HA CYS A 19 0.079 -8.144 7.403 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.811 -10.447 6.769 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.686 -10.011 5.076 1.00 0.00 H new ATOM 270 N ALA A 20 -1.277 -6.990 4.921 1.00 0.00 N ATOM 271 CA ALA A 20 -1.350 -5.909 3.949 1.00 0.00 C ATOM 272 C ALA A 20 -1.890 -4.633 4.586 1.00 0.00 C ATOM 273 O ALA A 20 -2.900 -4.659 5.290 1.00 0.00 O ATOM 274 CB ALA A 20 -2.213 -6.322 2.766 1.00 0.00 C ATOM 0 H ALA A 20 -2.181 -7.378 5.192 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.341 -5.704 3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.259 -5.505 2.046 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.780 -7.201 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.219 -6.557 3.114 1.00 0.00 H new ATOM 280 N THR A 21 -1.211 -3.519 4.335 1.00 0.00 N ATOM 281 CA THR A 21 -1.622 -2.231 4.884 1.00 0.00 C ATOM 282 C THR A 21 -1.506 -1.133 3.833 1.00 0.00 C ATOM 283 O THR A 21 -0.599 -1.152 3.001 1.00 0.00 O ATOM 284 CB THR A 21 -0.770 -1.878 6.105 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.192 -0.651 6.674 1.00 0.00 O ATOM 286 CG2 THR A 21 0.705 -1.755 5.789 1.00 0.00 C ATOM 0 H THR A 21 -0.373 -3.482 3.755 1.00 0.00 H new ATOM 0 HA THR A 21 -2.665 -2.309 5.189 1.00 0.00 H new ATOM 0 HB THR A 21 -0.908 -2.704 6.803 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.636 -0.444 7.454 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.252 -1.503 6.698 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.073 -2.702 5.395 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.854 -0.971 5.047 1.00 0.00 H new ATOM 294 N CYS A 22 -2.430 -0.179 3.871 1.00 0.00 N ATOM 295 CA CYS A 22 -2.430 0.924 2.916 1.00 0.00 C ATOM 296 C CYS A 22 -1.292 1.900 3.199 1.00 0.00 C ATOM 297 O CYS A 22 -1.197 2.460 4.290 1.00 0.00 O ATOM 298 CB CYS A 22 -3.764 1.662 2.949 1.00 0.00 C ATOM 299 SG CYS A 22 -3.939 2.934 1.657 1.00 0.00 S ATOM 0 H CYS A 22 -3.188 -0.147 4.552 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.281 0.500 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.571 0.937 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.884 2.132 3.925 1.00 0.00 H new ATOM 304 N TYR A 23 -0.436 2.103 2.202 1.00 0.00 N ATOM 305 CA TYR A 23 0.692 3.016 2.332 1.00 0.00 C ATOM 306 C TYR A 23 0.517 4.218 1.408 1.00 0.00 C ATOM 307 O TYR A 23 0.063 4.078 0.272 1.00 0.00 O ATOM 308 CB TYR A 23 2.002 2.294 2.011 1.00 0.00 C ATOM 309 CG TYR A 23 3.227 3.169 2.156 1.00 0.00 C ATOM 310 CD1 TYR A 23 3.673 3.570 3.408 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.937 3.593 1.040 1.00 0.00 C ATOM 312 CE1 TYR A 23 4.793 4.370 3.545 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.058 4.392 1.167 1.00 0.00 C ATOM 314 CZ TYR A 23 5.480 4.777 2.422 1.00 0.00 C ATOM 315 OH TYR A 23 6.596 5.573 2.552 1.00 0.00 O ATOM 0 H TYR A 23 -0.504 1.645 1.293 1.00 0.00 H new ATOM 0 HA TYR A 23 0.729 3.370 3.362 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.102 1.431 2.669 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.957 1.913 0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.137 3.252 4.290 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.608 3.293 0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.127 4.674 4.526 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.600 4.712 0.289 1.00 0.00 H new ATOM 0 HH TYR A 23 6.963 5.769 1.665 1.00 0.00 H new ATOM 325 N CYS A 24 0.877 5.398 1.905 1.00 0.00 N ATOM 326 CA CYS A 24 0.756 6.624 1.123 1.00 0.00 C ATOM 327 C CYS A 24 2.114 7.067 0.589 1.00 0.00 C ATOM 328 O CYS A 24 3.071 7.220 1.348 1.00 0.00 O ATOM 329 CB CYS A 24 0.142 7.736 1.975 1.00 0.00 C ATOM 330 SG CYS A 24 -1.448 7.293 2.746 1.00 0.00 S ATOM 0 H CYS A 24 1.254 5.531 2.843 1.00 0.00 H new ATOM 0 HA CYS A 24 0.103 6.421 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.849 8.011 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.002 8.618 1.352 1.00 0.00 H new ATOM 335 N ARG A 25 2.190 7.275 -0.723 1.00 0.00 N ATOM 336 CA ARG A 25 3.431 7.705 -1.355 1.00 0.00 C ATOM 337 C ARG A 25 3.739 9.167 -1.047 1.00 0.00 C ATOM 338 O ARG A 25 4.830 9.655 -1.332 1.00 0.00 O ATOM 339 CB ARG A 25 3.364 7.488 -2.863 1.00 0.00 C ATOM 340 CG ARG A 25 4.469 6.591 -3.400 1.00 0.00 C ATOM 341 CD ARG A 25 5.518 7.390 -4.158 1.00 0.00 C ATOM 342 NE ARG A 25 6.486 6.526 -4.829 1.00 0.00 N ATOM 343 CZ ARG A 25 7.305 6.937 -5.793 1.00 0.00 C ATOM 344 NH1 ARG A 25 7.275 8.200 -6.203 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.156 6.088 -6.348 1.00 0.00 N ATOM 0 H ARG A 25 1.408 7.153 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 25 4.238 7.099 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.398 7.051 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.417 8.455 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.942 6.060 -2.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.039 5.837 -4.059 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.027 8.025 -4.895 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.040 8.050 -3.466 1.00 0.00 H new ATOM 0 HE ARG A 25 6.537 5.549 -4.541 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.622 8.859 -5.778 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.905 8.511 -6.943 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.184 5.117 -6.036 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.783 6.405 -7.087 1.00 0.00 H new ATOM 359 N PHE A 26 2.770 9.855 -0.456 1.00 0.00 N ATOM 360 CA PHE A 26 2.923 11.254 -0.099 1.00 0.00 C ATOM 361 C PHE A 26 2.191 11.527 1.212 1.00 0.00 C ATOM 362 O PHE A 26 1.922 10.603 1.980 1.00 0.00 O ATOM 363 CB PHE A 26 2.376 12.143 -1.223 1.00 0.00 C ATOM 364 CG PHE A 26 3.375 13.124 -1.775 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.718 12.793 -1.881 1.00 0.00 C ATOM 366 CD2 PHE A 26 2.967 14.380 -2.196 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.631 13.694 -2.393 1.00 0.00 C ATOM 368 CE2 PHE A 26 3.875 15.285 -2.709 1.00 0.00 C ATOM 369 CZ PHE A 26 5.209 14.942 -2.807 1.00 0.00 C ATOM 0 H PHE A 26 1.862 9.459 -0.213 1.00 0.00 H new ATOM 0 HA PHE A 26 3.980 11.484 0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.022 11.507 -2.034 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.512 12.693 -0.849 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.054 11.818 -1.559 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.925 14.654 -2.122 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.674 13.423 -2.469 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.542 16.260 -3.033 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.921 15.649 -3.207 1.00 0.00 H new ATOM 379 N PHE A 27 1.862 12.786 1.467 1.00 0.00 N ATOM 380 CA PHE A 27 1.159 13.156 2.673 1.00 0.00 C ATOM 381 C PHE A 27 -0.151 12.381 2.785 1.00 0.00 C ATOM 382 O PHE A 27 -0.309 11.530 3.660 1.00 0.00 O ATOM 383 CB PHE A 27 0.885 14.664 2.693 1.00 0.00 C ATOM 384 CG PHE A 27 1.418 15.432 1.513 1.00 0.00 C ATOM 385 CD1 PHE A 27 2.743 15.835 1.473 1.00 0.00 C ATOM 386 CD2 PHE A 27 0.590 15.758 0.451 1.00 0.00 C ATOM 387 CE1 PHE A 27 3.233 16.548 0.395 1.00 0.00 C ATOM 388 CE2 PHE A 27 1.074 16.470 -0.629 1.00 0.00 C ATOM 389 CZ PHE A 27 2.396 16.866 -0.658 1.00 0.00 C ATOM 0 H PHE A 27 2.075 13.567 0.847 1.00 0.00 H new ATOM 0 HA PHE A 27 1.787 12.905 3.528 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.192 14.820 2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.316 15.083 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.401 15.589 2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.446 15.452 0.468 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.268 16.856 0.376 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.418 16.717 -1.451 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.776 17.423 -1.502 1.00 0.00 H new ATOM 399 N ASN A 28 -1.082 12.678 1.884 1.00 0.00 N ATOM 400 CA ASN A 28 -2.375 12.007 1.868 1.00 0.00 C ATOM 401 C ASN A 28 -2.985 12.045 0.471 1.00 0.00 C ATOM 402 O ASN A 28 -3.892 12.834 0.202 1.00 0.00 O ATOM 403 CB ASN A 28 -3.326 12.661 2.873 1.00 0.00 C ATOM 404 CG ASN A 28 -3.480 14.150 2.640 1.00 0.00 C ATOM 405 OD1 ASN A 28 -2.498 14.865 2.441 1.00 0.00 O ATOM 406 ND2 ASN A 28 -4.719 14.627 2.661 1.00 0.00 N ATOM 0 H ASN A 28 -0.964 13.381 1.154 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.222 10.966 2.151 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.303 12.183 2.808 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.955 12.491 3.884 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.885 15.622 2.509 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.505 13.999 2.830 1.00 0.00 H new ATOM 413 N ALA A 29 -2.482 11.195 -0.422 1.00 0.00 N ATOM 414 CA ALA A 29 -2.986 11.150 -1.790 1.00 0.00 C ATOM 415 C ALA A 29 -2.803 9.767 -2.409 1.00 0.00 C ATOM 416 O ALA A 29 -3.778 9.082 -2.713 1.00 0.00 O ATOM 417 CB ALA A 29 -2.293 12.203 -2.640 1.00 0.00 C ATOM 0 H ALA A 29 -1.731 10.533 -0.224 1.00 0.00 H new ATOM 0 HA ALA A 29 -4.055 11.362 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.678 12.159 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -2.484 13.191 -2.222 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.219 12.014 -2.649 1.00 0.00 H new ATOM 423 N PHE A 30 -1.551 9.364 -2.597 1.00 0.00 N ATOM 424 CA PHE A 30 -1.250 8.065 -3.186 1.00 0.00 C ATOM 425 C PHE A 30 -1.267 6.967 -2.128 1.00 0.00 C ATOM 426 O PHE A 30 -0.252 6.313 -1.880 1.00 0.00 O ATOM 427 CB PHE A 30 0.111 8.102 -3.884 1.00 0.00 C ATOM 428 CG PHE A 30 0.030 8.479 -5.337 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.357 7.548 -6.287 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.341 9.763 -5.750 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.433 7.890 -7.622 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.267 10.112 -7.085 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.120 9.175 -8.023 1.00 0.00 C ATOM 0 H PHE A 30 -0.730 9.917 -2.351 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.021 7.841 -3.923 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.756 8.813 -3.368 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.582 7.123 -3.797 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.602 6.542 -5.979 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.645 10.500 -5.021 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.737 7.154 -8.352 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.512 11.117 -7.395 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.178 9.446 -9.067 1.00 0.00 H new ATOM 443 N CYS A 31 -2.425 6.767 -1.509 1.00 0.00 N ATOM 444 CA CYS A 31 -2.576 5.747 -0.477 1.00 0.00 C ATOM 445 C CYS A 31 -3.215 4.485 -1.051 1.00 0.00 C ATOM 446 O CYS A 31 -4.397 4.475 -1.390 1.00 0.00 O ATOM 447 CB CYS A 31 -3.424 6.282 0.678 1.00 0.00 C ATOM 448 SG CYS A 31 -2.828 7.859 1.368 1.00 0.00 S ATOM 0 H CYS A 31 -3.274 7.298 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.584 5.493 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.449 6.413 0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.449 5.536 1.472 1.00 0.00 H new ATOM 453 N TYR A 32 -2.422 3.421 -1.154 1.00 0.00 N ATOM 454 CA TYR A 32 -2.914 2.154 -1.685 1.00 0.00 C ATOM 455 C TYR A 32 -2.427 0.984 -0.836 1.00 0.00 C ATOM 456 O TYR A 32 -1.431 1.096 -0.123 1.00 0.00 O ATOM 457 CB TYR A 32 -2.457 1.973 -3.135 1.00 0.00 C ATOM 458 CG TYR A 32 -1.004 2.321 -3.362 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.004 1.376 -3.169 1.00 0.00 C ATOM 460 CD2 TYR A 32 -0.631 3.595 -3.771 1.00 0.00 C ATOM 461 CE1 TYR A 32 1.325 1.689 -3.376 1.00 0.00 C ATOM 462 CE2 TYR A 32 0.696 3.917 -3.981 1.00 0.00 C ATOM 463 CZ TYR A 32 1.671 2.961 -3.781 1.00 0.00 C ATOM 464 OH TYR A 32 2.993 3.279 -3.990 1.00 0.00 O ATOM 0 H TYR A 32 -1.440 3.411 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.003 2.173 -1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.624 0.938 -3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.076 2.595 -3.782 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.271 0.379 -2.851 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.391 4.346 -3.927 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.089 0.942 -3.222 1.00 0.00 H new ATOM 0 HE2 TYR A 32 0.969 4.912 -4.300 1.00 0.00 H new ATOM 0 HH TYR A 32 3.058 3.969 -4.683 1.00 0.00 H new ATOM 474 N CYS A 33 -3.137 -0.138 -0.917 1.00 0.00 N ATOM 475 CA CYS A 33 -2.773 -1.326 -0.149 1.00 0.00 C ATOM 476 C CYS A 33 -1.347 -1.771 -0.467 1.00 0.00 C ATOM 477 O CYS A 33 -0.893 -1.678 -1.606 1.00 0.00 O ATOM 478 CB CYS A 33 -3.757 -2.470 -0.431 1.00 0.00 C ATOM 479 SG CYS A 33 -3.179 -4.112 0.123 1.00 0.00 S ATOM 0 H CYS A 33 -3.964 -0.250 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.823 -1.069 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.705 -2.247 0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.953 -2.509 -1.503 1.00 0.00 H new ATOM 484 N ARG A 34 -0.655 -2.266 0.554 1.00 0.00 N ATOM 485 CA ARG A 34 0.715 -2.741 0.400 1.00 0.00 C ATOM 486 C ARG A 34 0.916 -4.039 1.176 1.00 0.00 C ATOM 487 O ARG A 34 0.625 -4.110 2.370 1.00 0.00 O ATOM 488 CB ARG A 34 1.703 -1.680 0.887 1.00 0.00 C ATOM 489 CG ARG A 34 3.133 -1.925 0.433 1.00 0.00 C ATOM 490 CD ARG A 34 3.267 -1.801 -1.076 1.00 0.00 C ATOM 491 NE ARG A 34 3.079 -3.083 -1.749 1.00 0.00 N ATOM 492 CZ ARG A 34 3.898 -4.122 -1.606 1.00 0.00 C ATOM 493 NH1 ARG A 34 4.962 -4.035 -0.819 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.652 -5.253 -2.255 1.00 0.00 N ATOM 0 H ARG A 34 -1.023 -2.349 1.502 1.00 0.00 H new ATOM 0 HA ARG A 34 0.898 -2.932 -0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.379 -0.703 0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.678 -1.645 1.976 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.798 -1.210 0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.450 -2.919 0.747 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.533 -1.086 -1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.252 -1.404 -1.321 1.00 0.00 H new ATOM 0 HE ARG A 34 2.273 -3.188 -2.365 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.157 -3.168 -0.319 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.586 -4.835 -0.714 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.836 -5.325 -2.863 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.279 -6.050 -2.146 1.00 0.00 H new ATOM 508 N LYS A 35 1.411 -5.066 0.492 1.00 0.00 N ATOM 509 CA LYS A 35 1.643 -6.365 1.121 1.00 0.00 C ATOM 510 C LYS A 35 3.002 -6.423 1.819 1.00 0.00 C ATOM 511 O LYS A 35 3.543 -7.507 2.043 1.00 0.00 O ATOM 512 CB LYS A 35 1.546 -7.482 0.080 1.00 0.00 C ATOM 513 CG LYS A 35 0.280 -7.422 -0.761 1.00 0.00 C ATOM 514 CD LYS A 35 0.580 -7.020 -2.196 1.00 0.00 C ATOM 515 CE LYS A 35 1.403 -8.079 -2.910 1.00 0.00 C ATOM 516 NZ LYS A 35 0.543 -9.098 -3.573 1.00 0.00 N ATOM 0 H LYS A 35 1.659 -5.026 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 35 0.871 -6.505 1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.413 -7.430 -0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.590 -8.445 0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.211 -8.395 -0.750 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.417 -6.709 -0.321 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.355 -6.861 -2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.118 -6.072 -2.205 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.040 -7.602 -3.655 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.062 -8.570 -2.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.095 -9.600 -4.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.201 -9.778 -2.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.269 -8.628 -4.021 1.00 0.00 H new ATOM 530 N LEU A 36 3.550 -5.261 2.166 1.00 0.00 N ATOM 531 CA LEU A 36 4.838 -5.195 2.839 1.00 0.00 C ATOM 532 C LEU A 36 5.931 -5.850 2.009 1.00 0.00 C ATOM 533 O LEU A 36 5.973 -7.071 1.861 1.00 0.00 O ATOM 534 CB LEU A 36 4.753 -5.848 4.216 1.00 0.00 C ATOM 535 CG LEU A 36 4.426 -4.877 5.348 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.117 -5.256 6.023 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.558 -4.832 6.363 1.00 0.00 C ATOM 0 H LEU A 36 3.119 -4.353 1.991 1.00 0.00 H new ATOM 0 HA LEU A 36 5.097 -4.143 2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.992 -6.628 4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.703 -6.336 4.434 1.00 0.00 H new ATOM 0 HG LEU A 36 4.312 -3.882 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.904 -4.551 6.826 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.309 -5.228 5.292 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.198 -6.262 6.435 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.304 -4.134 7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.708 -5.826 6.785 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.474 -4.504 5.872 1.00 0.00 H new ATOM 549 N GLY A 37 6.813 -5.020 1.474 1.00 0.00 N ATOM 550 CA GLY A 37 7.907 -5.520 0.662 1.00 0.00 C ATOM 551 C GLY A 37 9.065 -6.031 1.498 1.00 0.00 C ATOM 552 O GLY A 37 10.198 -5.578 1.343 1.00 0.00 O ATOM 0 H GLY A 37 6.792 -4.006 1.587 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.542 -6.324 0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.260 -4.725 0.005 1.00 0.00 H new ATOM 556 N THR A 38 8.779 -6.978 2.386 1.00 0.00 N ATOM 557 CA THR A 38 9.803 -7.553 3.248 1.00 0.00 C ATOM 558 C THR A 38 10.445 -8.769 2.588 1.00 0.00 C ATOM 559 O THR A 38 10.161 -9.908 2.952 1.00 0.00 O ATOM 560 CB THR A 38 9.203 -7.947 4.599 1.00 0.00 C ATOM 561 OG1 THR A 38 7.841 -8.308 4.454 1.00 0.00 O ATOM 562 CG2 THR A 38 9.280 -6.843 5.633 1.00 0.00 C ATOM 0 H THR A 38 7.845 -7.363 2.527 1.00 0.00 H new ATOM 0 HA THR A 38 10.573 -6.799 3.409 1.00 0.00 H new ATOM 0 HB THR A 38 9.800 -8.790 4.948 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.466 -8.528 5.332 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.837 -7.188 6.567 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.323 -6.575 5.803 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.735 -5.970 5.274 1.00 0.00 H new ATOM 570 N ALA A 39 11.310 -8.514 1.611 1.00 0.00 N ATOM 571 CA ALA A 39 11.991 -9.587 0.894 1.00 0.00 C ATOM 572 C ALA A 39 12.868 -10.416 1.828 1.00 0.00 C ATOM 573 O ALA A 39 13.262 -11.534 1.493 1.00 0.00 O ATOM 574 CB ALA A 39 12.823 -9.015 -0.244 1.00 0.00 C ATOM 0 H ALA A 39 11.556 -7.575 1.298 1.00 0.00 H new ATOM 0 HA ALA A 39 11.229 -10.248 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.326 -9.826 -0.771 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.173 -8.480 -0.937 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.567 -8.328 0.159 1.00 0.00 H new ATOM 580 N MET A 40 13.168 -9.865 2.997 1.00 0.00 N ATOM 581 CA MET A 40 13.998 -10.557 3.976 1.00 0.00 C ATOM 582 C MET A 40 13.155 -11.500 4.831 1.00 0.00 C ATOM 583 O MET A 40 13.555 -12.632 5.105 1.00 0.00 O ATOM 584 CB MET A 40 14.719 -9.548 4.872 1.00 0.00 C ATOM 585 CG MET A 40 15.978 -8.971 4.244 1.00 0.00 C ATOM 586 SD MET A 40 16.208 -7.225 4.630 1.00 0.00 S ATOM 587 CE MET A 40 17.848 -7.249 5.348 1.00 0.00 C ATOM 0 H MET A 40 12.850 -8.942 3.291 1.00 0.00 H new ATOM 0 HA MET A 40 14.739 -11.146 3.435 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.036 -8.733 5.111 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.981 -10.032 5.813 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.844 -9.533 4.593 1.00 0.00 H new ATOM 0 HG3 MET A 40 15.931 -9.097 3.162 1.00 0.00 H new ATOM 0 HE1 MET A 40 18.133 -6.238 5.638 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.851 -7.893 6.227 1.00 0.00 H new ATOM 0 HE3 MET A 40 18.560 -7.631 4.616 1.00 0.00 H new ATOM 597 N ASN A 41 11.985 -11.026 5.247 1.00 0.00 N ATOM 598 CA ASN A 41 11.085 -11.826 6.069 1.00 0.00 C ATOM 599 C ASN A 41 9.628 -11.441 5.812 1.00 0.00 C ATOM 600 O ASN A 41 8.991 -10.796 6.643 1.00 0.00 O ATOM 601 CB ASN A 41 11.419 -11.646 7.551 1.00 0.00 C ATOM 602 CG ASN A 41 11.115 -12.887 8.366 1.00 0.00 C ATOM 603 OD1 ASN A 41 10.109 -13.560 8.143 1.00 0.00 O ATOM 604 ND2 ASN A 41 11.986 -13.197 9.320 1.00 0.00 N ATOM 0 H ASN A 41 11.638 -10.092 5.028 1.00 0.00 H new ATOM 0 HA ASN A 41 11.219 -12.873 5.799 1.00 0.00 H new ATOM 0 HB2 ASN A 41 12.475 -11.396 7.655 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.851 -10.805 7.949 1.00 0.00 H new ATOM 0 HD21 ASN A 41 11.834 -14.021 9.902 1.00 0.00 H new ATOM 0 HD22 ASN A 41 12.807 -12.611 9.471 1.00 0.00 H new ATOM 611 N PRO A 42 9.083 -11.835 4.648 1.00 0.00 N ATOM 612 CA PRO A 42 7.701 -11.530 4.281 1.00 0.00 C ATOM 613 C PRO A 42 6.703 -12.483 4.931 1.00 0.00 C ATOM 614 O PRO A 42 7.078 -13.545 5.429 1.00 0.00 O ATOM 615 CB PRO A 42 7.704 -11.715 2.764 1.00 0.00 C ATOM 616 CG PRO A 42 8.732 -12.766 2.518 1.00 0.00 C ATOM 617 CD PRO A 42 9.775 -12.607 3.595 1.00 0.00 C ATOM 0 HA PRO A 42 7.396 -10.536 4.609 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.724 -12.025 2.400 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.955 -10.786 2.251 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.286 -13.760 2.554 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.175 -12.651 1.529 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.116 -13.573 3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.654 -12.079 3.225 1.00 0.00 H new ATOM 625 N CYS A 43 5.431 -12.097 4.925 1.00 0.00 N ATOM 626 CA CYS A 43 4.382 -12.894 5.501 1.00 0.00 C ATOM 627 C CYS A 43 3.940 -13.985 4.538 1.00 0.00 C ATOM 628 O CYS A 43 4.711 -14.880 4.193 1.00 0.00 O ATOM 629 CB CYS A 43 3.220 -11.976 5.851 1.00 0.00 C ATOM 630 SG CYS A 43 3.679 -10.549 6.888 1.00 0.00 S ATOM 0 H CYS A 43 5.110 -11.219 4.517 1.00 0.00 H new ATOM 0 HA CYS A 43 4.746 -13.388 6.402 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.770 -11.610 4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.457 -12.556 6.369 1.00 0.00 H new ATOM 635 N SER A 44 2.697 -13.899 4.117 1.00 0.00 N ATOM 636 CA SER A 44 2.129 -14.870 3.200 1.00 0.00 C ATOM 637 C SER A 44 2.533 -14.564 1.761 1.00 0.00 C ATOM 638 O SER A 44 1.979 -13.665 1.126 1.00 0.00 O ATOM 639 CB SER A 44 0.605 -14.891 3.323 1.00 0.00 C ATOM 640 OG SER A 44 0.088 -13.584 3.504 1.00 0.00 O ATOM 0 H SER A 44 2.053 -13.160 4.397 1.00 0.00 H new ATOM 0 HA SER A 44 2.520 -15.852 3.465 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.171 -15.336 2.427 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.314 -15.520 4.164 1.00 0.00 H new ATOM 0 HG SER A 44 0.445 -12.992 2.809 1.00 0.00 H new ATOM 646 N ARG A 45 3.501 -15.319 1.252 1.00 0.00 N ATOM 647 CA ARG A 45 3.981 -15.132 -0.113 1.00 0.00 C ATOM 648 C ARG A 45 4.591 -16.420 -0.657 1.00 0.00 C ATOM 649 O ARG A 45 5.813 -16.567 -0.707 1.00 0.00 O ATOM 650 CB ARG A 45 5.015 -14.004 -0.161 1.00 0.00 C ATOM 651 CG ARG A 45 5.473 -13.659 -1.570 1.00 0.00 C ATOM 652 CD ARG A 45 4.298 -13.317 -2.473 1.00 0.00 C ATOM 653 NE ARG A 45 3.304 -12.488 -1.795 1.00 0.00 N ATOM 654 CZ ARG A 45 3.502 -11.212 -1.469 1.00 0.00 C ATOM 655 NH1 ARG A 45 4.650 -10.614 -1.767 1.00 0.00 N ATOM 656 NH2 ARG A 45 2.550 -10.533 -0.845 1.00 0.00 N ATOM 0 H ARG A 45 3.969 -16.067 1.764 1.00 0.00 H new ATOM 0 HA ARG A 45 3.129 -14.863 -0.738 1.00 0.00 H new ATOM 0 HB2 ARG A 45 4.591 -13.113 0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.882 -14.291 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.162 -12.815 -1.533 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.023 -14.501 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.662 -12.795 -3.358 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.827 -14.237 -2.818 1.00 0.00 H new ATOM 0 HE ARG A 45 2.407 -12.911 -1.558 1.00 0.00 H new ATOM 0 HH11 ARG A 45 5.385 -11.132 -2.248 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.796 -9.637 -1.515 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.666 -10.988 -0.615 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.701 -9.556 -0.595 1.00 0.00 H new ATOM 670 N THR A 46 3.732 -17.351 -1.061 1.00 0.00 N ATOM 671 CA THR A 46 4.187 -18.626 -1.600 1.00 0.00 C ATOM 672 C THR A 46 4.552 -18.494 -3.075 1.00 0.00 C ATOM 673 O THR A 46 4.884 -17.369 -3.503 1.00 0.00 O ATOM 674 CB THR A 46 3.104 -19.693 -1.425 1.00 0.00 C ATOM 675 OG1 THR A 46 2.414 -19.508 -0.203 1.00 0.00 O ATOM 676 CG2 THR A 46 3.647 -21.104 -1.438 1.00 0.00 C ATOM 677 OXT THR A 46 4.504 -19.518 -3.788 1.00 0.00 O ATOM 0 H THR A 46 2.718 -17.246 -1.025 1.00 0.00 H new ATOM 0 HA THR A 46 5.078 -18.928 -1.049 1.00 0.00 H new ATOM 0 HB THR A 46 2.436 -19.572 -2.278 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.724 -20.198 -0.109 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.827 -21.811 -1.309 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.144 -21.294 -2.389 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.362 -21.226 -0.625 1.00 0.00 H new TER 685 THR A 46