USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 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+ -136:sc= 1.14 (180deg=0.0885) USER MOD Single : A 5 HIS : no HD1:sc= -0.909 X(o=-0.91,f=-0.82) USER MOD Single : A 7 SER OG : rot 46:sc= 0.00617 USER MOD Single : A 11 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.026) USER MOD Single : A 12 GLN :FLIP amide:sc= -0.256 F(o=-2,f=-0.26) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -15:sc= -0.975 USER MOD Single : A 28 ASN : amide:sc= 0.23 K(o=0.23,f=-0.6) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.79 USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0118) USER MOD Single : A 38 THR OG1 : rot 33:sc= -0.793 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.056 X(o=-0.056,f=-0.13) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0112 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.845 -4.398 3.056 1.00 0.00 N ATOM 2 CA CYS A 1 -11.516 -3.729 3.092 1.00 0.00 C ATOM 3 C CYS A 1 -11.092 -3.286 1.694 1.00 0.00 C ATOM 4 O CYS A 1 -11.922 -3.166 0.792 1.00 0.00 O ATOM 5 CB CYS A 1 -10.466 -4.689 3.682 1.00 0.00 C ATOM 6 SG CYS A 1 -11.124 -6.239 4.388 1.00 0.00 S ATOM 0 H1 CYS A 1 -13.430 -4.051 3.843 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.317 -4.185 2.154 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.719 -5.426 3.146 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.591 -2.843 3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.751 -4.942 2.899 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.914 -4.162 4.460 1.00 0.00 H new ATOM 11 N VAL A 2 -9.794 -3.053 1.516 1.00 0.00 N ATOM 12 CA VAL A 2 -9.260 -2.634 0.227 1.00 0.00 C ATOM 13 C VAL A 2 -8.807 -3.838 -0.578 1.00 0.00 C ATOM 14 O VAL A 2 -8.678 -4.940 -0.046 1.00 0.00 O ATOM 15 CB VAL A 2 -8.079 -1.654 0.388 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.832 -0.893 -0.904 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.329 -0.691 1.540 1.00 0.00 C ATOM 0 H VAL A 2 -9.093 -3.148 2.251 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.063 -2.120 -0.301 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.186 -2.234 0.618 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.995 -0.208 -0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.598 -1.597 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.725 -0.327 -1.169 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.483 -0.010 1.635 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.236 -0.119 1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.447 -1.254 2.466 1.00 0.00 H new ATOM 27 N ARG A 3 -8.582 -3.631 -1.867 1.00 0.00 N ATOM 28 CA ARG A 3 -8.162 -4.714 -2.737 1.00 0.00 C ATOM 29 C ARG A 3 -6.676 -5.019 -2.557 1.00 0.00 C ATOM 30 O ARG A 3 -6.043 -4.530 -1.622 1.00 0.00 O ATOM 31 CB ARG A 3 -8.464 -4.368 -4.197 1.00 0.00 C ATOM 32 CG ARG A 3 -9.911 -4.610 -4.592 1.00 0.00 C ATOM 33 CD ARG A 3 -10.835 -3.555 -4.003 1.00 0.00 C ATOM 34 NE ARG A 3 -11.225 -3.873 -2.631 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.990 -4.911 -2.299 1.00 0.00 C ATOM 36 NH1 ARG A 3 -12.449 -5.732 -3.235 1.00 0.00 N ATOM 37 NH2 ARG A 3 -12.297 -5.127 -1.028 1.00 0.00 N ATOM 0 H ARG A 3 -8.683 -2.728 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.724 -5.607 -2.463 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.219 -3.320 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.816 -4.959 -4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.998 -4.605 -5.679 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.222 -5.598 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.337 -2.585 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.727 -3.468 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.892 -3.264 -1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.216 -5.570 -4.215 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.035 -6.526 -2.975 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.947 -4.498 -0.305 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.883 -5.922 -0.773 1.00 0.00 H new ATOM 51 N LEU A 4 -6.129 -5.839 -3.450 1.00 0.00 N ATOM 52 CA LEU A 4 -4.729 -6.221 -3.386 1.00 0.00 C ATOM 53 C LEU A 4 -3.813 -5.036 -3.663 1.00 0.00 C ATOM 54 O LEU A 4 -2.727 -4.931 -3.093 1.00 0.00 O ATOM 55 CB LEU A 4 -4.455 -7.331 -4.397 1.00 0.00 C ATOM 56 CG LEU A 4 -3.043 -7.902 -4.350 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.974 -9.080 -3.391 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.583 -8.311 -5.741 1.00 0.00 C ATOM 0 H LEU A 4 -6.641 -6.252 -4.230 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.521 -6.577 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.165 -8.140 -4.228 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.643 -6.945 -5.399 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.371 -7.125 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.958 -9.474 -3.371 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.255 -8.752 -2.390 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.659 -9.860 -3.723 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.573 -8.716 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.257 -9.070 -6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.589 -7.440 -6.397 1.00 0.00 H new ATOM 70 N HIS A 5 -4.258 -4.143 -4.538 1.00 0.00 N ATOM 71 CA HIS A 5 -3.482 -2.969 -4.885 1.00 0.00 C ATOM 72 C HIS A 5 -4.379 -1.844 -5.388 1.00 0.00 C ATOM 73 O HIS A 5 -4.394 -1.529 -6.578 1.00 0.00 O ATOM 74 CB HIS A 5 -2.425 -3.315 -5.939 1.00 0.00 C ATOM 75 CG HIS A 5 -2.927 -4.229 -7.013 1.00 0.00 C ATOM 76 ND1 HIS A 5 -2.144 -5.199 -7.604 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.143 -4.318 -7.604 1.00 0.00 C ATOM 78 CE1 HIS A 5 -2.856 -5.845 -8.511 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.072 -5.331 -8.529 1.00 0.00 N ATOM 0 H HIS A 5 -5.155 -4.214 -5.019 1.00 0.00 H new ATOM 0 HA HIS A 5 -2.979 -2.624 -3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.065 -2.394 -6.397 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.572 -3.781 -5.446 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -5.007 -3.707 -7.388 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.503 -6.655 -9.132 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.835 -5.637 -9.132 1.00 0.00 H new ATOM 88 N GLU A 6 -5.126 -1.239 -4.469 1.00 0.00 N ATOM 89 CA GLU A 6 -6.026 -0.146 -4.812 1.00 0.00 C ATOM 90 C GLU A 6 -5.996 0.937 -3.740 1.00 0.00 C ATOM 91 O GLU A 6 -5.548 0.700 -2.617 1.00 0.00 O ATOM 92 CB GLU A 6 -7.453 -0.669 -4.987 1.00 0.00 C ATOM 93 CG GLU A 6 -8.220 0.017 -6.106 1.00 0.00 C ATOM 94 CD GLU A 6 -7.901 -0.562 -7.471 1.00 0.00 C ATOM 95 OE1 GLU A 6 -8.477 -1.615 -7.818 1.00 0.00 O ATOM 96 OE2 GLU A 6 -7.077 0.038 -8.192 1.00 0.00 O ATOM 0 H GLU A 6 -5.125 -1.489 -3.480 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.689 0.289 -5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.417 -1.740 -5.186 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.997 -0.537 -4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.290 -0.074 -5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.986 1.081 -6.103 1.00 0.00 H new ATOM 103 N SER A 7 -6.476 2.126 -4.089 1.00 0.00 N ATOM 104 CA SER A 7 -6.506 3.244 -3.154 1.00 0.00 C ATOM 105 C SER A 7 -7.601 3.045 -2.111 1.00 0.00 C ATOM 106 O SER A 7 -8.651 2.473 -2.402 1.00 0.00 O ATOM 107 CB SER A 7 -6.732 4.559 -3.903 1.00 0.00 C ATOM 108 OG SER A 7 -7.071 5.605 -3.008 1.00 0.00 O ATOM 0 H SER A 7 -6.850 2.340 -5.014 1.00 0.00 H new ATOM 0 HA SER A 7 -5.543 3.287 -2.645 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.831 4.826 -4.455 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.528 4.431 -4.636 1.00 0.00 H new ATOM 0 HG SER A 7 -6.463 5.588 -2.240 1.00 0.00 H new ATOM 114 N CYS A 8 -7.346 3.518 -0.895 1.00 0.00 N ATOM 115 CA CYS A 8 -8.314 3.386 0.190 1.00 0.00 C ATOM 116 C CYS A 8 -8.923 4.735 0.556 1.00 0.00 C ATOM 117 O CYS A 8 -10.033 4.798 1.082 1.00 0.00 O ATOM 118 CB CYS A 8 -7.652 2.764 1.421 1.00 0.00 C ATOM 119 SG CYS A 8 -6.175 3.659 2.002 1.00 0.00 S ATOM 0 H CYS A 8 -6.482 3.994 -0.636 1.00 0.00 H new ATOM 0 HA CYS A 8 -9.114 2.732 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -8.381 2.723 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.373 1.736 1.190 1.00 0.00 H new ATOM 124 N LEU A 9 -8.183 5.809 0.271 1.00 0.00 N ATOM 125 CA LEU A 9 -8.625 7.179 0.561 1.00 0.00 C ATOM 126 C LEU A 9 -9.649 7.225 1.693 1.00 0.00 C ATOM 127 O LEU A 9 -10.856 7.171 1.456 1.00 0.00 O ATOM 128 CB LEU A 9 -9.217 7.818 -0.697 1.00 0.00 C ATOM 129 CG LEU A 9 -9.691 9.263 -0.527 1.00 0.00 C ATOM 130 CD1 LEU A 9 -8.596 10.235 -0.937 1.00 0.00 C ATOM 131 CD2 LEU A 9 -10.955 9.508 -1.339 1.00 0.00 C ATOM 0 H LEU A 9 -7.263 5.756 -0.166 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.749 7.741 0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.468 7.788 -1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.059 7.212 -1.032 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.921 9.429 0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.951 11.258 -0.810 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.716 10.076 -0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.335 10.069 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -11.278 10.541 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.751 9.324 -2.394 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.742 8.835 -0.999 1.00 0.00 H new ATOM 143 N GLY A 10 -9.156 7.322 2.924 1.00 0.00 N ATOM 144 CA GLY A 10 -10.040 7.368 4.073 1.00 0.00 C ATOM 145 C GLY A 10 -9.325 7.042 5.371 1.00 0.00 C ATOM 146 O GLY A 10 -9.754 7.462 6.445 1.00 0.00 O ATOM 0 H GLY A 10 -8.161 7.369 3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.484 8.361 4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.858 6.663 3.926 1.00 0.00 H new ATOM 150 N GLN A 11 -8.230 6.287 5.274 1.00 0.00 N ATOM 151 CA GLN A 11 -7.445 5.898 6.447 1.00 0.00 C ATOM 152 C GLN A 11 -8.119 4.775 7.239 1.00 0.00 C ATOM 153 O GLN A 11 -7.443 3.886 7.757 1.00 0.00 O ATOM 154 CB GLN A 11 -7.202 7.102 7.358 1.00 0.00 C ATOM 155 CG GLN A 11 -6.907 8.390 6.604 1.00 0.00 C ATOM 156 CD GLN A 11 -5.612 9.043 7.044 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.575 10.235 7.345 1.00 0.00 O ATOM 158 NE2 GLN A 11 -4.539 8.261 7.085 1.00 0.00 N ATOM 0 H GLN A 11 -7.865 5.931 4.391 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.488 5.524 6.082 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.079 7.253 7.988 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.367 6.881 8.022 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.857 8.178 5.536 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.730 9.089 6.752 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.615 7.277 6.827 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.639 8.644 7.375 1.00 0.00 H new ATOM 167 N GLN A 12 -9.446 4.814 7.334 1.00 0.00 N ATOM 168 CA GLN A 12 -10.189 3.794 8.065 1.00 0.00 C ATOM 169 C GLN A 12 -10.577 2.635 7.149 1.00 0.00 C ATOM 170 O GLN A 12 -11.646 2.041 7.305 1.00 0.00 O ATOM 171 CB GLN A 12 -11.450 4.389 8.716 1.00 0.00 C ATOM 172 CG GLN A 12 -11.579 5.903 8.599 1.00 0.00 C ATOM 173 CD GLN A 12 -12.368 6.336 7.375 1.00 0.00 C ATOM 174 OE1 GLN A 12 -12.242 5.588 6.283 1.00 0.00 O flip ATOM 175 NE2 GLN A 12 -13.086 7.336 7.412 1.00 0.00 N flip ATOM 0 H GLN A 12 -10.027 5.540 6.914 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.535 3.415 8.851 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.327 3.928 8.262 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.458 4.119 9.772 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -12.065 6.292 9.494 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.584 6.345 8.559 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.155 7.883 8.270 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.612 7.617 6.584 1.00 0.00 H new ATOM 184 N VAL A 13 -9.709 2.313 6.195 1.00 0.00 N ATOM 185 CA VAL A 13 -9.968 1.225 5.259 1.00 0.00 C ATOM 186 C VAL A 13 -8.688 0.459 4.935 1.00 0.00 C ATOM 187 O VAL A 13 -8.049 0.705 3.911 1.00 0.00 O ATOM 188 CB VAL A 13 -10.589 1.747 3.950 1.00 0.00 C ATOM 189 CG1 VAL A 13 -10.996 0.590 3.049 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.779 2.647 4.245 1.00 0.00 C ATOM 0 H VAL A 13 -8.819 2.791 6.050 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.675 0.552 5.744 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.838 2.337 3.425 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.432 0.981 2.130 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.118 -0.009 2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.729 -0.031 3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.205 3.006 3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.534 2.084 4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.453 3.497 4.845 1.00 0.00 H new ATOM 200 N PRO A 14 -8.292 -0.485 5.808 1.00 0.00 N ATOM 201 CA PRO A 14 -7.082 -1.287 5.609 1.00 0.00 C ATOM 202 C PRO A 14 -7.250 -2.332 4.512 1.00 0.00 C ATOM 203 O PRO A 14 -8.368 -2.676 4.132 1.00 0.00 O ATOM 204 CB PRO A 14 -6.877 -1.966 6.962 1.00 0.00 C ATOM 205 CG PRO A 14 -8.240 -2.044 7.560 1.00 0.00 C ATOM 206 CD PRO A 14 -8.995 -0.842 7.056 1.00 0.00 C ATOM 0 HA PRO A 14 -6.238 -0.674 5.291 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.439 -2.957 6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.200 -1.391 7.594 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.740 -2.967 7.268 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.187 -2.041 8.649 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.044 -1.076 6.872 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.973 -0.024 7.776 1.00 0.00 H new ATOM 214 N CYS A 15 -6.126 -2.831 4.004 1.00 0.00 N ATOM 215 CA CYS A 15 -6.144 -3.838 2.947 1.00 0.00 C ATOM 216 C CYS A 15 -6.759 -5.145 3.433 1.00 0.00 C ATOM 217 O CYS A 15 -6.456 -5.620 4.529 1.00 0.00 O ATOM 218 CB CYS A 15 -4.730 -4.093 2.428 1.00 0.00 C ATOM 219 SG CYS A 15 -4.675 -5.015 0.859 1.00 0.00 S ATOM 0 H CYS A 15 -5.192 -2.555 4.307 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.761 -3.452 2.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.225 -3.137 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.171 -4.646 3.183 1.00 0.00 H new ATOM 224 N CYS A 16 -7.619 -5.727 2.603 1.00 0.00 N ATOM 225 CA CYS A 16 -8.277 -6.988 2.928 1.00 0.00 C ATOM 226 C CYS A 16 -7.313 -8.173 2.823 1.00 0.00 C ATOM 227 O CYS A 16 -7.694 -9.313 3.095 1.00 0.00 O ATOM 228 CB CYS A 16 -9.471 -7.211 1.999 1.00 0.00 C ATOM 229 SG CYS A 16 -11.048 -7.564 2.849 1.00 0.00 S ATOM 0 H CYS A 16 -7.878 -5.342 1.694 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.621 -6.924 3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.600 -6.325 1.377 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.242 -8.040 1.329 1.00 0.00 H new ATOM 234 N ASP A 17 -6.071 -7.912 2.413 1.00 0.00 N ATOM 235 CA ASP A 17 -5.082 -8.977 2.260 1.00 0.00 C ATOM 236 C ASP A 17 -4.160 -9.076 3.477 1.00 0.00 C ATOM 237 O ASP A 17 -3.700 -8.062 4.010 1.00 0.00 O ATOM 238 CB ASP A 17 -4.249 -8.744 0.999 1.00 0.00 C ATOM 239 CG ASP A 17 -3.276 -9.876 0.730 1.00 0.00 C ATOM 240 OD1 ASP A 17 -2.147 -9.826 1.264 1.00 0.00 O ATOM 241 OD2 ASP A 17 -3.641 -10.811 -0.013 1.00 0.00 O ATOM 0 H ASP A 17 -5.729 -6.979 2.183 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.625 -9.918 2.173 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.915 -8.630 0.143 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.696 -7.810 1.100 1.00 0.00 H new ATOM 246 N PRO A 18 -3.863 -10.312 3.928 1.00 0.00 N ATOM 247 CA PRO A 18 -2.982 -10.542 5.076 1.00 0.00 C ATOM 248 C PRO A 18 -1.634 -9.857 4.895 1.00 0.00 C ATOM 249 O PRO A 18 -1.061 -9.871 3.805 1.00 0.00 O ATOM 250 CB PRO A 18 -2.811 -12.068 5.118 1.00 0.00 C ATOM 251 CG PRO A 18 -3.307 -12.562 3.799 1.00 0.00 C ATOM 252 CD PRO A 18 -4.345 -11.574 3.352 1.00 0.00 C ATOM 0 HA PRO A 18 -3.398 -10.135 5.997 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.767 -12.342 5.272 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.380 -12.504 5.939 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.494 -12.628 3.076 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.733 -13.561 3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.413 -11.523 2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.337 -11.834 3.721 1.00 0.00 H new ATOM 260 N CYS A 19 -1.138 -9.242 5.963 1.00 0.00 N ATOM 261 CA CYS A 19 0.136 -8.534 5.915 1.00 0.00 C ATOM 262 C CYS A 19 0.065 -7.348 4.949 1.00 0.00 C ATOM 263 O CYS A 19 1.087 -6.757 4.600 1.00 0.00 O ATOM 264 CB CYS A 19 1.263 -9.488 5.495 1.00 0.00 C ATOM 265 SG CYS A 19 2.924 -8.733 5.499 1.00 0.00 S ATOM 0 H CYS A 19 -1.599 -9.219 6.873 1.00 0.00 H new ATOM 0 HA CYS A 19 0.349 -8.153 6.914 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.265 -10.347 6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.050 -9.865 4.495 1.00 0.00 H new ATOM 270 N ALA A 20 -1.148 -6.997 4.518 1.00 0.00 N ATOM 271 CA ALA A 20 -1.332 -5.882 3.601 1.00 0.00 C ATOM 272 C ALA A 20 -1.965 -4.690 4.311 1.00 0.00 C ATOM 273 O ALA A 20 -2.970 -4.831 5.008 1.00 0.00 O ATOM 274 CB ALA A 20 -2.184 -6.311 2.416 1.00 0.00 C ATOM 0 H ALA A 20 -2.010 -7.469 4.790 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.352 -5.574 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.314 -5.468 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.690 -7.128 1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.159 -6.645 2.771 1.00 0.00 H new ATOM 280 N THR A 21 -1.368 -3.518 4.129 1.00 0.00 N ATOM 281 CA THR A 21 -1.871 -2.299 4.753 1.00 0.00 C ATOM 282 C THR A 21 -1.812 -1.130 3.776 1.00 0.00 C ATOM 283 O THR A 21 -0.831 -0.965 3.051 1.00 0.00 O ATOM 284 CB THR A 21 -1.062 -1.973 6.009 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.603 -0.847 6.677 1.00 0.00 O ATOM 286 CG2 THR A 21 0.395 -1.680 5.723 1.00 0.00 C ATOM 0 H THR A 21 -0.535 -3.385 3.555 1.00 0.00 H new ATOM 0 HA THR A 21 -2.911 -2.464 5.035 1.00 0.00 H new ATOM 0 HB THR A 21 -1.122 -2.867 6.630 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.072 -0.656 7.478 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.911 -1.457 6.657 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.855 -2.549 5.253 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.469 -0.823 5.053 1.00 0.00 H new ATOM 294 N CYS A 22 -2.867 -0.323 3.762 1.00 0.00 N ATOM 295 CA CYS A 22 -2.931 0.830 2.874 1.00 0.00 C ATOM 296 C CYS A 22 -2.013 1.947 3.356 1.00 0.00 C ATOM 297 O CYS A 22 -2.254 2.556 4.398 1.00 0.00 O ATOM 298 CB CYS A 22 -4.364 1.346 2.766 1.00 0.00 C ATOM 299 SG CYS A 22 -4.634 2.495 1.377 1.00 0.00 S ATOM 0 H CYS A 22 -3.688 -0.446 4.355 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.594 0.508 1.889 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.038 0.496 2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.630 1.848 3.696 1.00 0.00 H new ATOM 304 N TYR A 23 -0.963 2.216 2.588 1.00 0.00 N ATOM 305 CA TYR A 23 -0.013 3.265 2.936 1.00 0.00 C ATOM 306 C TYR A 23 0.019 4.337 1.848 1.00 0.00 C ATOM 307 O TYR A 23 -0.326 4.076 0.693 1.00 0.00 O ATOM 308 CB TYR A 23 1.384 2.664 3.169 1.00 0.00 C ATOM 309 CG TYR A 23 2.409 3.009 2.107 1.00 0.00 C ATOM 310 CD1 TYR A 23 2.278 2.538 0.808 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.509 3.802 2.409 1.00 0.00 C ATOM 312 CE1 TYR A 23 3.214 2.847 -0.161 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.448 4.117 1.447 1.00 0.00 C ATOM 314 CZ TYR A 23 4.297 3.637 0.164 1.00 0.00 C ATOM 315 OH TYR A 23 5.230 3.947 -0.798 1.00 0.00 O ATOM 0 H TYR A 23 -0.749 1.723 1.721 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.334 3.739 3.863 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.754 3.005 4.136 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.293 1.579 3.227 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.431 1.920 0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.632 4.179 3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.098 2.472 -1.167 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.296 4.736 1.699 1.00 0.00 H new ATOM 0 HH TYR A 23 5.117 3.351 -1.568 1.00 0.00 H new ATOM 325 N CYS A 24 0.430 5.543 2.228 1.00 0.00 N ATOM 326 CA CYS A 24 0.503 6.659 1.291 1.00 0.00 C ATOM 327 C CYS A 24 1.934 6.880 0.814 1.00 0.00 C ATOM 328 O CYS A 24 2.867 6.922 1.617 1.00 0.00 O ATOM 329 CB CYS A 24 -0.036 7.933 1.942 1.00 0.00 C ATOM 330 SG CYS A 24 -1.614 7.708 2.824 1.00 0.00 S ATOM 0 H CYS A 24 0.718 5.773 3.179 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.112 6.414 0.425 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.708 8.313 2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.168 8.694 1.172 1.00 0.00 H new ATOM 335 N ARG A 25 2.099 7.024 -0.497 1.00 0.00 N ATOM 336 CA ARG A 25 3.419 7.243 -1.080 1.00 0.00 C ATOM 337 C ARG A 25 3.921 8.658 -0.802 1.00 0.00 C ATOM 338 O ARG A 25 5.080 8.977 -1.061 1.00 0.00 O ATOM 339 CB ARG A 25 3.389 6.978 -2.580 1.00 0.00 C ATOM 340 CG ARG A 25 4.243 5.795 -3.005 1.00 0.00 C ATOM 341 CD ARG A 25 5.725 6.098 -2.868 1.00 0.00 C ATOM 342 NE ARG A 25 6.550 5.039 -3.441 1.00 0.00 N ATOM 343 CZ ARG A 25 7.817 5.202 -3.810 1.00 0.00 C ATOM 344 NH1 ARG A 25 8.415 6.377 -3.659 1.00 0.00 N ATOM 345 NH2 ARG A 25 8.487 4.185 -4.329 1.00 0.00 N ATOM 0 H ARG A 25 1.337 6.993 -1.175 1.00 0.00 H new ATOM 0 HA ARG A 25 4.111 6.543 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.359 6.802 -2.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.731 7.870 -3.105 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.991 4.926 -2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.018 5.536 -4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.950 7.042 -3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.975 6.223 -1.814 1.00 0.00 H new ATOM 0 HE ARG A 25 6.129 4.118 -3.566 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.902 7.162 -3.258 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.387 6.495 -3.944 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.031 3.280 -4.445 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.459 4.307 -4.613 1.00 0.00 H new ATOM 359 N PHE A 26 3.042 9.494 -0.267 1.00 0.00 N ATOM 360 CA PHE A 26 3.388 10.869 0.053 1.00 0.00 C ATOM 361 C PHE A 26 2.665 11.301 1.327 1.00 0.00 C ATOM 362 O PHE A 26 2.307 10.463 2.156 1.00 0.00 O ATOM 363 CB PHE A 26 3.025 11.790 -1.116 1.00 0.00 C ATOM 364 CG PHE A 26 4.128 12.734 -1.506 1.00 0.00 C ATOM 365 CD1 PHE A 26 4.900 13.360 -0.539 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.392 12.995 -2.841 1.00 0.00 C ATOM 367 CE1 PHE A 26 5.914 14.228 -0.898 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.404 13.861 -3.205 1.00 0.00 C ATOM 369 CZ PHE A 26 6.167 14.479 -2.232 1.00 0.00 C ATOM 0 H PHE A 26 2.079 9.241 -0.045 1.00 0.00 H new ATOM 0 HA PHE A 26 4.463 10.939 0.222 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.759 11.180 -1.979 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.140 12.369 -0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.707 13.167 0.506 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.799 12.515 -3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.508 14.710 -0.135 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.599 14.055 -4.249 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.959 15.157 -2.515 1.00 0.00 H new ATOM 379 N PHE A 27 2.444 12.601 1.483 1.00 0.00 N ATOM 380 CA PHE A 27 1.760 13.124 2.643 1.00 0.00 C ATOM 381 C PHE A 27 0.397 12.457 2.802 1.00 0.00 C ATOM 382 O PHE A 27 0.185 11.658 3.715 1.00 0.00 O ATOM 383 CB PHE A 27 1.596 14.642 2.521 1.00 0.00 C ATOM 384 CG PHE A 27 2.181 15.247 1.272 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.438 15.311 0.103 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.471 15.751 1.270 1.00 0.00 C ATOM 387 CE1 PHE A 27 1.973 15.866 -1.045 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.012 16.306 0.125 1.00 0.00 C ATOM 389 CZ PHE A 27 3.261 16.364 -1.034 1.00 0.00 C ATOM 0 H PHE A 27 2.734 13.311 0.811 1.00 0.00 H new ATOM 0 HA PHE A 27 2.359 12.906 3.527 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.533 14.882 2.559 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.061 15.113 3.387 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.430 14.923 0.089 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.061 15.710 2.173 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.384 15.910 -1.949 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.020 16.694 0.136 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.681 16.798 -1.929 1.00 0.00 H new ATOM 399 N ASN A 28 -0.521 12.787 1.901 1.00 0.00 N ATOM 400 CA ASN A 28 -1.862 12.216 1.928 1.00 0.00 C ATOM 401 C ASN A 28 -2.497 12.261 0.541 1.00 0.00 C ATOM 402 O ASN A 28 -3.327 13.126 0.260 1.00 0.00 O ATOM 403 CB ASN A 28 -2.742 12.966 2.932 1.00 0.00 C ATOM 404 CG ASN A 28 -2.547 14.468 2.870 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.793 15.042 3.657 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.229 15.114 1.932 1.00 0.00 N ATOM 0 H ASN A 28 -0.361 13.448 1.141 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.781 11.174 2.239 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.789 12.731 2.739 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.517 12.615 3.939 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.139 16.126 1.842 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.842 14.598 1.301 1.00 0.00 H new ATOM 413 N ALA A 29 -2.102 11.333 -0.326 1.00 0.00 N ATOM 414 CA ALA A 29 -2.642 11.290 -1.681 1.00 0.00 C ATOM 415 C ALA A 29 -2.609 9.877 -2.259 1.00 0.00 C ATOM 416 O ALA A 29 -3.653 9.283 -2.525 1.00 0.00 O ATOM 417 CB ALA A 29 -1.871 12.243 -2.583 1.00 0.00 C ATOM 0 H ALA A 29 -1.416 10.607 -0.117 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.685 11.603 -1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.283 12.203 -3.591 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.956 13.259 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.821 11.951 -2.608 1.00 0.00 H new ATOM 423 N PHE A 30 -1.407 9.348 -2.460 1.00 0.00 N ATOM 424 CA PHE A 30 -1.248 8.009 -3.018 1.00 0.00 C ATOM 425 C PHE A 30 -1.351 6.944 -1.930 1.00 0.00 C ATOM 426 O PHE A 30 -0.394 6.213 -1.669 1.00 0.00 O ATOM 427 CB PHE A 30 0.097 7.893 -3.738 1.00 0.00 C ATOM 428 CG PHE A 30 0.051 8.339 -5.171 1.00 0.00 C ATOM 429 CD1 PHE A 30 -0.325 9.632 -5.497 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.385 7.465 -6.193 1.00 0.00 C ATOM 431 CE1 PHE A 30 -0.368 10.045 -6.814 1.00 0.00 C ATOM 432 CE2 PHE A 30 0.344 7.872 -7.513 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.033 9.163 -7.823 1.00 0.00 C ATOM 0 H PHE A 30 -0.531 9.824 -2.246 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.053 7.844 -3.734 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.838 8.488 -3.204 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.432 6.857 -3.699 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.588 10.325 -4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.681 6.454 -5.955 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -0.663 11.056 -7.055 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.606 7.181 -8.301 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.066 9.483 -8.854 1.00 0.00 H new ATOM 443 N CYS A 31 -2.520 6.855 -1.302 1.00 0.00 N ATOM 444 CA CYS A 31 -2.751 5.877 -0.245 1.00 0.00 C ATOM 445 C CYS A 31 -3.437 4.632 -0.795 1.00 0.00 C ATOM 446 O CYS A 31 -4.635 4.645 -1.081 1.00 0.00 O ATOM 447 CB CYS A 31 -3.596 6.491 0.873 1.00 0.00 C ATOM 448 SG CYS A 31 -3.020 8.130 1.422 1.00 0.00 S ATOM 0 H CYS A 31 -3.323 7.450 -1.508 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.783 5.584 0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.627 6.576 0.530 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.598 5.813 1.727 1.00 0.00 H new ATOM 453 N TYR A 32 -2.670 3.554 -0.940 1.00 0.00 N ATOM 454 CA TYR A 32 -3.209 2.300 -1.460 1.00 0.00 C ATOM 455 C TYR A 32 -2.667 1.102 -0.687 1.00 0.00 C ATOM 456 O TYR A 32 -1.667 1.208 0.023 1.00 0.00 O ATOM 457 CB TYR A 32 -2.886 2.148 -2.950 1.00 0.00 C ATOM 458 CG TYR A 32 -1.575 2.777 -3.365 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.431 2.624 -2.590 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.480 3.525 -4.532 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.768 3.198 -2.966 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.285 4.102 -4.915 1.00 0.00 C ATOM 463 CZ TYR A 32 0.835 3.936 -4.129 1.00 0.00 C ATOM 464 OH TYR A 32 2.028 4.509 -4.507 1.00 0.00 O ATOM 0 H TYR A 32 -1.678 3.523 -0.706 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.291 2.330 -1.333 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.863 1.087 -3.199 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.692 2.595 -3.533 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.480 2.047 -1.679 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.356 3.658 -5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.648 3.070 -2.353 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.228 4.680 -5.825 1.00 0.00 H new ATOM 0 HH TYR A 32 1.906 4.994 -5.350 1.00 0.00 H new ATOM 474 N CYS A 33 -3.338 -0.037 -0.834 1.00 0.00 N ATOM 475 CA CYS A 33 -2.933 -1.263 -0.151 1.00 0.00 C ATOM 476 C CYS A 33 -1.498 -1.646 -0.510 1.00 0.00 C ATOM 477 O CYS A 33 -1.100 -1.591 -1.674 1.00 0.00 O ATOM 478 CB CYS A 33 -3.890 -2.408 -0.510 1.00 0.00 C ATOM 479 SG CYS A 33 -3.223 -4.082 -0.209 1.00 0.00 S ATOM 0 H CYS A 33 -4.166 -0.137 -1.421 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.977 -1.083 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.809 -2.289 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.159 -2.322 -1.563 1.00 0.00 H new ATOM 484 N ARG A 34 -0.734 -2.047 0.500 1.00 0.00 N ATOM 485 CA ARG A 34 0.650 -2.458 0.301 1.00 0.00 C ATOM 486 C ARG A 34 0.962 -3.693 1.141 1.00 0.00 C ATOM 487 O ARG A 34 0.733 -3.707 2.350 1.00 0.00 O ATOM 488 CB ARG A 34 1.607 -1.320 0.663 1.00 0.00 C ATOM 489 CG ARG A 34 2.093 -0.529 -0.542 1.00 0.00 C ATOM 490 CD ARG A 34 2.973 -1.374 -1.449 1.00 0.00 C ATOM 491 NE ARG A 34 3.140 -0.765 -2.766 1.00 0.00 N ATOM 492 CZ ARG A 34 2.161 -0.651 -3.661 1.00 0.00 C ATOM 493 NH1 ARG A 34 0.943 -1.103 -3.385 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.399 -0.081 -4.835 1.00 0.00 N ATOM 0 H ARG A 34 -1.052 -2.096 1.468 1.00 0.00 H new ATOM 0 HA ARG A 34 0.787 -2.705 -0.752 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.107 -0.642 1.355 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.468 -1.733 1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.236 -0.161 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 34 2.651 0.344 -0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.950 -1.509 -0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.534 -2.365 -1.560 1.00 0.00 H new ATOM 0 HE ARG A 34 4.062 -0.406 -3.015 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.754 -1.540 -2.483 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.197 -1.013 -4.075 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.332 0.270 -5.052 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.649 0.006 -5.521 1.00 0.00 H new ATOM 508 N LYS A 35 1.477 -4.734 0.494 1.00 0.00 N ATOM 509 CA LYS A 35 1.808 -5.977 1.183 1.00 0.00 C ATOM 510 C LYS A 35 3.196 -5.922 1.819 1.00 0.00 C ATOM 511 O LYS A 35 3.892 -6.935 1.886 1.00 0.00 O ATOM 512 CB LYS A 35 1.731 -7.156 0.210 1.00 0.00 C ATOM 513 CG LYS A 35 2.497 -6.930 -1.083 1.00 0.00 C ATOM 514 CD LYS A 35 2.717 -8.231 -1.837 1.00 0.00 C ATOM 515 CE LYS A 35 4.145 -8.733 -1.684 1.00 0.00 C ATOM 516 NZ LYS A 35 4.960 -8.470 -2.901 1.00 0.00 N ATOM 0 H LYS A 35 1.674 -4.742 -0.507 1.00 0.00 H new ATOM 0 HA LYS A 35 1.079 -6.113 1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.120 -8.048 0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.685 -7.353 -0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.948 -6.231 -1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.460 -6.470 -0.861 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.024 -8.987 -1.469 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.494 -8.082 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.610 -8.249 -0.825 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.133 -9.804 -1.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 5.905 -8.887 -2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.495 -8.895 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.050 -7.444 -3.044 1.00 0.00 H new ATOM 530 N LEU A 36 3.594 -4.743 2.290 1.00 0.00 N ATOM 531 CA LEU A 36 4.894 -4.572 2.921 1.00 0.00 C ATOM 532 C LEU A 36 6.018 -4.985 1.985 1.00 0.00 C ATOM 533 O LEU A 36 6.211 -6.168 1.702 1.00 0.00 O ATOM 534 CB LEU A 36 4.964 -5.368 4.220 1.00 0.00 C ATOM 535 CG LEU A 36 4.521 -4.586 5.456 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.247 -5.178 6.040 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.627 -4.557 6.501 1.00 0.00 C ATOM 0 H LEU A 36 3.032 -3.893 2.245 1.00 0.00 H new ATOM 0 HA LEU A 36 5.019 -3.514 3.151 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.340 -6.257 4.123 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.988 -5.711 4.368 1.00 0.00 H new ATOM 0 HG LEU A 36 4.313 -3.560 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.950 -4.606 6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.452 -5.138 5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.425 -6.215 6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.290 -3.995 7.372 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.873 -5.576 6.799 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.512 -4.079 6.081 1.00 0.00 H new ATOM 549 N GLY A 37 6.759 -3.995 1.511 1.00 0.00 N ATOM 550 CA GLY A 37 7.864 -4.260 0.609 1.00 0.00 C ATOM 551 C GLY A 37 9.105 -4.754 1.330 1.00 0.00 C ATOM 552 O GLY A 37 10.187 -4.189 1.173 1.00 0.00 O ATOM 0 H GLY A 37 6.616 -3.010 1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.557 -5.003 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.106 -3.350 0.061 1.00 0.00 H new ATOM 556 N THR A 38 8.950 -5.813 2.119 1.00 0.00 N ATOM 557 CA THR A 38 10.067 -6.383 2.860 1.00 0.00 C ATOM 558 C THR A 38 10.721 -7.504 2.060 1.00 0.00 C ATOM 559 O THR A 38 10.500 -8.684 2.329 1.00 0.00 O ATOM 560 CB THR A 38 9.595 -6.910 4.216 1.00 0.00 C ATOM 561 OG1 THR A 38 8.668 -7.967 4.048 1.00 0.00 O ATOM 562 CG2 THR A 38 8.934 -5.852 5.073 1.00 0.00 C ATOM 0 H THR A 38 8.061 -6.293 2.261 1.00 0.00 H new ATOM 0 HA THR A 38 10.804 -5.598 3.027 1.00 0.00 H new ATOM 0 HB THR A 38 10.498 -7.253 4.722 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.892 -8.473 3.239 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.623 -6.293 6.020 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.641 -5.044 5.263 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.061 -5.456 4.554 1.00 0.00 H new ATOM 570 N ALA A 39 11.527 -7.124 1.076 1.00 0.00 N ATOM 571 CA ALA A 39 12.213 -8.094 0.232 1.00 0.00 C ATOM 572 C ALA A 39 13.140 -8.990 1.048 1.00 0.00 C ATOM 573 O ALA A 39 13.568 -10.044 0.580 1.00 0.00 O ATOM 574 CB ALA A 39 12.993 -7.381 -0.862 1.00 0.00 C ATOM 0 H ALA A 39 11.722 -6.150 0.843 1.00 0.00 H new ATOM 0 HA ALA A 39 11.457 -8.731 -0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.501 -8.117 -1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.308 -6.797 -1.476 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.730 -6.718 -0.410 1.00 0.00 H new ATOM 580 N MET A 40 13.446 -8.568 2.270 1.00 0.00 N ATOM 581 CA MET A 40 14.318 -9.338 3.147 1.00 0.00 C ATOM 582 C MET A 40 13.530 -10.410 3.896 1.00 0.00 C ATOM 583 O MET A 40 14.020 -11.520 4.103 1.00 0.00 O ATOM 584 CB MET A 40 15.022 -8.411 4.142 1.00 0.00 C ATOM 585 CG MET A 40 16.525 -8.634 4.222 1.00 0.00 C ATOM 586 SD MET A 40 17.146 -8.581 5.915 1.00 0.00 S ATOM 587 CE MET A 40 17.173 -6.815 6.211 1.00 0.00 C ATOM 0 H MET A 40 13.103 -7.697 2.675 1.00 0.00 H new ATOM 0 HA MET A 40 15.068 -9.833 2.530 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.831 -7.376 3.859 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.588 -8.557 5.131 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.769 -9.600 3.780 1.00 0.00 H new ATOM 0 HG3 MET A 40 17.033 -7.874 3.629 1.00 0.00 H new ATOM 0 HE1 MET A 40 17.536 -6.621 7.220 1.00 0.00 H new ATOM 0 HE2 MET A 40 17.834 -6.335 5.489 1.00 0.00 H new ATOM 0 HE3 MET A 40 16.166 -6.413 6.104 1.00 0.00 H new ATOM 597 N ASN A 41 12.309 -10.070 4.300 1.00 0.00 N ATOM 598 CA ASN A 41 11.459 -11.009 5.027 1.00 0.00 C ATOM 599 C ASN A 41 9.979 -10.737 4.758 1.00 0.00 C ATOM 600 O ASN A 41 9.261 -10.244 5.629 1.00 0.00 O ATOM 601 CB ASN A 41 11.743 -10.927 6.527 1.00 0.00 C ATOM 602 CG ASN A 41 12.945 -11.757 6.933 1.00 0.00 C ATOM 603 OD1 ASN A 41 12.979 -12.968 6.717 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.940 -11.107 7.527 1.00 0.00 N ATOM 0 H ASN A 41 11.887 -9.156 4.137 1.00 0.00 H new ATOM 0 HA ASN A 41 11.689 -12.014 4.674 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.912 -9.887 6.806 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.867 -11.267 7.079 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.774 -11.613 7.824 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.869 -10.102 7.686 1.00 0.00 H new ATOM 611 N PRO A 42 9.500 -11.057 3.542 1.00 0.00 N ATOM 612 CA PRO A 42 8.099 -10.846 3.163 1.00 0.00 C ATOM 613 C PRO A 42 7.166 -11.889 3.776 1.00 0.00 C ATOM 614 O PRO A 42 7.602 -12.971 4.170 1.00 0.00 O ATOM 615 CB PRO A 42 8.130 -10.988 1.641 1.00 0.00 C ATOM 616 CG PRO A 42 9.259 -11.920 1.376 1.00 0.00 C ATOM 617 CD PRO A 42 10.288 -11.649 2.443 1.00 0.00 C ATOM 0 HA PRO A 42 7.718 -9.887 3.513 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.189 -11.386 1.260 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.288 -10.025 1.156 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.924 -12.957 1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.676 -11.754 0.383 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.790 -12.564 2.757 1.00 0.00 H new ATOM 0 HD3 PRO A 42 11.061 -10.966 2.091 1.00 0.00 H new ATOM 625 N CYS A 43 5.879 -11.558 3.850 1.00 0.00 N ATOM 626 CA CYS A 43 4.888 -12.441 4.402 1.00 0.00 C ATOM 627 C CYS A 43 4.435 -13.459 3.368 1.00 0.00 C ATOM 628 O CYS A 43 5.221 -14.279 2.892 1.00 0.00 O ATOM 629 CB CYS A 43 3.711 -11.602 4.882 1.00 0.00 C ATOM 630 SG CYS A 43 4.164 -10.254 6.022 1.00 0.00 S ATOM 0 H CYS A 43 5.506 -10.666 3.525 1.00 0.00 H new ATOM 0 HA CYS A 43 5.314 -12.994 5.239 1.00 0.00 H new ATOM 0 HB2 CYS A 43 3.207 -11.175 4.015 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.993 -12.255 5.378 1.00 0.00 H new ATOM 635 N SER A 44 3.163 -13.398 3.033 1.00 0.00 N ATOM 636 CA SER A 44 2.579 -14.305 2.062 1.00 0.00 C ATOM 637 C SER A 44 2.857 -13.839 0.637 1.00 0.00 C ATOM 638 O SER A 44 2.731 -12.656 0.324 1.00 0.00 O ATOM 639 CB SER A 44 1.070 -14.424 2.288 1.00 0.00 C ATOM 640 OG SER A 44 0.722 -14.066 3.615 1.00 0.00 O ATOM 0 H SER A 44 2.506 -12.722 3.423 1.00 0.00 H new ATOM 0 HA SER A 44 3.040 -15.284 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.542 -13.780 1.584 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.749 -15.446 2.088 1.00 0.00 H new ATOM 0 HG SER A 44 -0.247 -14.149 3.733 1.00 0.00 H new ATOM 646 N ARG A 45 3.238 -14.780 -0.222 1.00 0.00 N ATOM 647 CA ARG A 45 3.536 -14.467 -1.615 1.00 0.00 C ATOM 648 C ARG A 45 3.349 -15.696 -2.500 1.00 0.00 C ATOM 649 O ARG A 45 4.035 -15.855 -3.510 1.00 0.00 O ATOM 650 CB ARG A 45 4.967 -13.940 -1.745 1.00 0.00 C ATOM 651 CG ARG A 45 5.056 -12.589 -2.437 1.00 0.00 C ATOM 652 CD ARG A 45 5.151 -12.744 -3.946 1.00 0.00 C ATOM 653 NE ARG A 45 3.869 -13.117 -4.539 1.00 0.00 N ATOM 654 CZ ARG A 45 2.817 -12.305 -4.604 1.00 0.00 C ATOM 655 NH1 ARG A 45 2.887 -11.075 -4.110 1.00 0.00 N ATOM 656 NH2 ARG A 45 1.690 -12.725 -5.163 1.00 0.00 N ATOM 0 H ARG A 45 3.347 -15.764 0.022 1.00 0.00 H new ATOM 0 HA ARG A 45 2.841 -13.695 -1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.408 -13.860 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.563 -14.664 -2.301 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.180 -11.991 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.928 -12.047 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.495 -11.808 -4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.896 -13.502 -4.186 1.00 0.00 H new ATOM 0 HE ARG A 45 3.775 -14.056 -4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.751 -10.748 -3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.077 -10.457 -4.163 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.630 -13.670 -5.543 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.883 -12.103 -5.213 1.00 0.00 H new ATOM 670 N THR A 46 2.418 -16.563 -2.115 1.00 0.00 N ATOM 671 CA THR A 46 2.142 -17.777 -2.874 1.00 0.00 C ATOM 672 C THR A 46 0.746 -18.308 -2.564 1.00 0.00 C ATOM 673 O THR A 46 0.376 -18.338 -1.373 1.00 0.00 O ATOM 674 CB THR A 46 3.190 -18.849 -2.561 1.00 0.00 C ATOM 675 OG1 THR A 46 3.722 -18.663 -1.262 1.00 0.00 O ATOM 676 CG2 THR A 46 4.348 -18.857 -3.535 1.00 0.00 C ATOM 677 OXT THR A 46 0.035 -18.690 -3.518 1.00 0.00 O ATOM 0 H THR A 46 1.842 -16.447 -1.281 1.00 0.00 H new ATOM 0 HA THR A 46 2.190 -17.531 -3.935 1.00 0.00 H new ATOM 0 HB THR A 46 2.664 -19.800 -2.641 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.388 -19.358 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 46 5.053 -19.640 -3.255 1.00 0.00 H new ATOM 0 HG22 THR A 46 3.975 -19.047 -4.542 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.851 -17.890 -3.511 1.00 0.00 H new TER 685 THR A 46