USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 334 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 20 THR OG1 : rot 180:sc= -1.9! USER MOD Set 1.2: A 35 HIS : no HE2:sc= -0.473 K(o=-2.4,f=-8.1!) USER MOD Set 2.1: A 18 HIS : no HD1:sc= -12.6! C(o=-14!,f=-15!) USER MOD Set 2.2: A 38 TYR OH : rot -51:sc= -1.77! USER MOD Set 3.1: A 16 CYS SG : rot -85:sc= -15! USER MOD Set 3.2: A 32 CYS SG : rot -173:sc= -17.4! USER MOD Set 4.1: A 4 HIS : no HE2:sc= -16.7! C(o=-26!,f=-19!) USER MOD Set 4.2: A 26 GLN : amide:sc= -9.59! C(o=-26!,f=-19!) USER MOD Single : A 1 VAL N :NH3+ -125:sc= 0 (180deg=-0.0026) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0855 USER MOD Single : A 12 HIS : no HD1:sc= -9.8! C(o=-9.8!,f=-6.3!) USER MOD Single : A 13 THR OG1 : rot 1:sc= 0.704 USER MOD Single : A 14 GLN : amide:sc= -0.0729 K(o=-0.073,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.15 X(o=-0.15,f=0.0091) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.282 23.062 8.340 1.00 0.00 N ATOM 2 CA VAL A 1 2.325 21.808 7.607 1.00 0.00 C ATOM 3 C VAL A 1 1.110 21.720 6.683 1.00 0.00 C ATOM 4 O VAL A 1 0.005 21.422 7.130 1.00 0.00 O ATOM 5 CB VAL A 1 2.418 20.634 8.585 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.070 20.377 9.262 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.927 19.374 7.882 1.00 0.00 C ATOM 0 H1 VAL A 1 3.170 23.582 8.191 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.484 23.635 8.000 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.161 22.867 9.354 1.00 0.00 H new ATOM 0 HA VAL A 1 3.215 21.763 6.979 1.00 0.00 H new ATOM 0 HB VAL A 1 3.137 20.899 9.360 1.00 0.00 H new ATOM 0 HG11 VAL A 1 1.163 19.538 9.952 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.764 21.267 9.812 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.321 20.143 8.505 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.984 18.555 8.599 1.00 0.00 H new ATOM 0 HG22 VAL A 1 2.243 19.105 7.077 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.917 19.563 7.468 1.00 0.00 H new ATOM 17 N VAL A 2 1.356 21.987 5.408 1.00 0.00 N ATOM 18 CA VAL A 2 0.296 21.941 4.415 1.00 0.00 C ATOM 19 C VAL A 2 -0.178 20.496 4.247 1.00 0.00 C ATOM 20 O VAL A 2 0.532 19.560 4.611 1.00 0.00 O ATOM 21 CB VAL A 2 0.778 22.569 3.106 1.00 0.00 C ATOM 22 CG1 VAL A 2 -0.358 22.642 2.083 1.00 0.00 C ATOM 23 CG2 VAL A 2 1.385 23.952 3.351 1.00 0.00 C ATOM 0 H VAL A 2 2.274 22.236 5.040 1.00 0.00 H new ATOM 0 HA VAL A 2 -0.562 22.527 4.744 1.00 0.00 H new ATOM 0 HB VAL A 2 1.559 21.929 2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.011 23.092 1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.725 21.637 1.874 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.170 23.249 2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.719 24.376 2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.634 24.605 3.796 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.234 23.862 4.028 1.00 0.00 H new ATOM 33 N SER A 3 -1.375 20.361 3.695 1.00 0.00 N ATOM 34 CA SER A 3 -1.952 19.045 3.473 1.00 0.00 C ATOM 35 C SER A 3 -0.877 18.081 2.968 1.00 0.00 C ATOM 36 O SER A 3 0.168 18.510 2.483 1.00 0.00 O ATOM 37 CB SER A 3 -3.113 19.113 2.481 1.00 0.00 C ATOM 38 OG SER A 3 -2.719 19.684 1.235 1.00 0.00 O ATOM 0 H SER A 3 -1.961 21.140 3.395 1.00 0.00 H new ATOM 0 HA SER A 3 -2.343 18.678 4.422 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.505 18.110 2.312 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.923 19.703 2.910 1.00 0.00 H new ATOM 0 HG SER A 3 -3.488 19.708 0.628 1.00 0.00 H new ATOM 44 N HIS A 4 -1.172 16.795 3.100 1.00 0.00 N ATOM 45 CA HIS A 4 -0.244 15.766 2.662 1.00 0.00 C ATOM 46 C HIS A 4 -1.025 14.558 2.142 1.00 0.00 C ATOM 47 O HIS A 4 -2.151 14.311 2.571 1.00 0.00 O ATOM 48 CB HIS A 4 0.733 15.404 3.783 1.00 0.00 C ATOM 49 CG HIS A 4 0.540 14.014 4.340 1.00 0.00 C ATOM 50 ND1 HIS A 4 0.229 13.774 5.667 1.00 0.00 N ATOM 51 CD2 HIS A 4 0.616 12.793 3.736 1.00 0.00 C ATOM 52 CE1 HIS A 4 0.125 12.464 5.843 1.00 0.00 C ATOM 53 NE2 HIS A 4 0.366 11.858 4.644 1.00 0.00 N ATOM 0 H HIS A 4 -2.040 16.443 3.504 1.00 0.00 H new ATOM 0 HA HIS A 4 0.362 16.144 1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.752 15.495 3.407 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.626 16.127 4.592 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.101 14.485 6.388 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.842 12.617 2.695 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -0.109 11.964 6.771 1.00 0.00 H new ATOM 61 N PHE A 5 -0.397 13.837 1.225 1.00 0.00 N ATOM 62 CA PHE A 5 -1.019 12.660 0.642 1.00 0.00 C ATOM 63 C PHE A 5 -2.361 13.013 -0.003 1.00 0.00 C ATOM 64 O PHE A 5 -2.975 14.020 0.344 1.00 0.00 O ATOM 65 CB PHE A 5 -1.260 11.670 1.784 1.00 0.00 C ATOM 66 CG PHE A 5 -2.404 10.689 1.525 1.00 0.00 C ATOM 67 CD1 PHE A 5 -2.160 9.512 0.888 1.00 0.00 C ATOM 68 CD2 PHE A 5 -3.666 10.992 1.932 1.00 0.00 C ATOM 69 CE1 PHE A 5 -3.222 8.601 0.648 1.00 0.00 C ATOM 70 CE2 PHE A 5 -4.728 10.081 1.691 1.00 0.00 C ATOM 71 CZ PHE A 5 -4.484 8.905 1.054 1.00 0.00 C ATOM 0 H PHE A 5 0.537 14.045 0.871 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.374 12.241 -0.130 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.344 11.106 1.962 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.473 12.228 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.158 9.271 0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.860 11.926 2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.028 7.666 0.143 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.730 10.322 2.014 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.292 8.212 0.870 1.00 0.00 H new ATOM 81 N ASN A 6 -2.776 12.163 -0.930 1.00 0.00 N ATOM 82 CA ASN A 6 -4.033 12.371 -1.628 1.00 0.00 C ATOM 83 C ASN A 6 -4.955 11.176 -1.379 1.00 0.00 C ATOM 84 O ASN A 6 -5.703 11.156 -0.404 1.00 0.00 O ATOM 85 CB ASN A 6 -3.813 12.493 -3.137 1.00 0.00 C ATOM 86 CG ASN A 6 -3.310 13.890 -3.507 1.00 0.00 C ATOM 87 OD1 ASN A 6 -2.134 14.111 -3.744 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.263 14.817 -3.542 1.00 0.00 N ATOM 0 H ASN A 6 -2.264 11.328 -1.214 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.477 13.293 -1.253 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -3.092 11.744 -3.465 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.746 12.288 -3.662 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.028 15.781 -3.778 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.229 14.564 -3.333 1.00 0.00 H new ATOM 95 N ASP A 7 -4.868 10.206 -2.279 1.00 0.00 N ATOM 96 CA ASP A 7 -5.684 9.010 -2.170 1.00 0.00 C ATOM 97 C ASP A 7 -5.121 7.927 -3.092 1.00 0.00 C ATOM 98 O ASP A 7 -5.858 7.062 -3.563 1.00 0.00 O ATOM 99 CB ASP A 7 -7.129 9.287 -2.593 1.00 0.00 C ATOM 100 CG ASP A 7 -8.066 9.706 -1.459 1.00 0.00 C ATOM 101 OD1 ASP A 7 -7.984 10.946 -1.114 1.00 0.00 O ATOM 102 OD2 ASP A 7 -8.836 8.889 -0.931 1.00 0.00 O ATOM 0 H ASP A 7 -4.245 10.225 -3.086 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.669 8.686 -1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.126 10.071 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.532 8.391 -3.064 1.00 0.00 H new ATOM 107 N CYS A 8 -3.819 8.010 -3.323 1.00 0.00 N ATOM 108 CA CYS A 8 -3.148 7.048 -4.181 1.00 0.00 C ATOM 109 C CYS A 8 -3.834 7.062 -5.547 1.00 0.00 C ATOM 110 O CYS A 8 -4.818 6.356 -5.759 1.00 0.00 O ATOM 111 CB CYS A 8 -3.137 5.649 -3.562 1.00 0.00 C ATOM 112 SG CYS A 8 -3.156 4.276 -4.770 1.00 0.00 S ATOM 0 H CYS A 8 -3.211 8.729 -2.931 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.102 7.330 -4.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.250 5.551 -2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.003 5.550 -2.907 1.00 0.00 H new ATOM 117 N PRO A 9 -3.274 7.898 -6.463 1.00 0.00 N ATOM 118 CA PRO A 9 -3.822 8.013 -7.804 1.00 0.00 C ATOM 119 C PRO A 9 -3.465 6.789 -8.650 1.00 0.00 C ATOM 120 O PRO A 9 -2.813 5.866 -8.167 1.00 0.00 O ATOM 121 CB PRO A 9 -3.243 9.306 -8.356 1.00 0.00 C ATOM 122 CG PRO A 9 -2.036 9.625 -7.488 1.00 0.00 C ATOM 123 CD PRO A 9 -2.109 8.750 -6.248 1.00 0.00 C ATOM 0 HA PRO A 9 -4.912 8.045 -7.812 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.953 9.190 -9.400 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.977 10.111 -8.316 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.112 9.436 -8.035 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.033 10.679 -7.211 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.202 8.157 -6.128 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.219 9.351 -5.345 1.00 0.00 H new ATOM 131 N ASP A 10 -3.908 6.823 -9.899 1.00 0.00 N ATOM 132 CA ASP A 10 -3.643 5.728 -10.816 1.00 0.00 C ATOM 133 C ASP A 10 -2.135 5.475 -10.879 1.00 0.00 C ATOM 134 O ASP A 10 -1.700 4.400 -11.288 1.00 0.00 O ATOM 135 CB ASP A 10 -4.126 6.064 -12.229 1.00 0.00 C ATOM 136 CG ASP A 10 -3.837 7.495 -12.687 1.00 0.00 C ATOM 137 OD1 ASP A 10 -2.627 7.897 -12.492 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.723 8.191 -13.206 1.00 0.00 O ATOM 0 H ASP A 10 -4.448 7.591 -10.297 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.174 4.848 -10.453 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.659 5.373 -12.931 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.201 5.892 -12.280 1.00 0.00 H new ATOM 143 N SER A 11 -1.380 6.483 -10.469 1.00 0.00 N ATOM 144 CA SER A 11 0.069 6.383 -10.474 1.00 0.00 C ATOM 145 C SER A 11 0.497 4.968 -10.082 1.00 0.00 C ATOM 146 O SER A 11 1.519 4.472 -10.555 1.00 0.00 O ATOM 147 CB SER A 11 0.695 7.408 -9.525 1.00 0.00 C ATOM 148 OG SER A 11 0.369 8.746 -9.894 1.00 0.00 O ATOM 0 H SER A 11 -1.745 7.374 -10.131 1.00 0.00 H new ATOM 0 HA SER A 11 0.423 6.597 -11.482 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.351 7.218 -8.508 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.778 7.286 -9.523 1.00 0.00 H new ATOM 0 HG SER A 11 0.786 9.370 -9.263 1.00 0.00 H new ATOM 154 N HIS A 12 -0.306 4.357 -9.224 1.00 0.00 N ATOM 155 CA HIS A 12 -0.022 3.008 -8.764 1.00 0.00 C ATOM 156 C HIS A 12 -1.332 2.301 -8.411 1.00 0.00 C ATOM 157 O HIS A 12 -1.742 2.288 -7.252 1.00 0.00 O ATOM 158 CB HIS A 12 0.972 3.027 -7.602 1.00 0.00 C ATOM 159 CG HIS A 12 1.322 4.414 -7.116 1.00 0.00 C ATOM 160 ND1 HIS A 12 0.890 4.913 -5.900 1.00 0.00 N ATOM 161 CD2 HIS A 12 2.066 5.400 -7.693 1.00 0.00 C ATOM 162 CE1 HIS A 12 1.358 6.145 -5.762 1.00 0.00 C ATOM 163 NE2 HIS A 12 2.086 6.445 -6.875 1.00 0.00 N ATOM 0 H HIS A 12 -1.153 4.771 -8.835 1.00 0.00 H new ATOM 0 HA HIS A 12 0.454 2.440 -9.563 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.556 2.456 -6.772 1.00 0.00 H new ATOM 0 HB3 HIS A 12 1.886 2.520 -7.911 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.556 5.341 -8.653 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.192 6.797 -4.917 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.567 7.327 -7.050 1.00 0.00 H new ATOM 171 N THR A 13 -1.952 1.728 -9.432 1.00 0.00 N ATOM 172 CA THR A 13 -3.207 1.020 -9.245 1.00 0.00 C ATOM 173 C THR A 13 -2.948 -0.398 -8.732 1.00 0.00 C ATOM 174 O THR A 13 -3.879 -1.101 -8.341 1.00 0.00 O ATOM 175 CB THR A 13 -3.973 1.057 -10.569 1.00 0.00 C ATOM 176 OG1 THR A 13 -5.098 0.211 -10.343 1.00 0.00 O ATOM 177 CG2 THR A 13 -3.213 0.368 -11.704 1.00 0.00 C ATOM 0 H THR A 13 -1.608 1.740 -10.392 1.00 0.00 H new ATOM 0 HA THR A 13 -3.822 1.500 -8.484 1.00 0.00 H new ATOM 0 HB THR A 13 -4.175 2.093 -10.842 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.067 -0.136 -9.427 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.800 0.423 -12.621 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.256 0.867 -11.856 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.041 -0.677 -11.445 1.00 0.00 H new ATOM 185 N GLN A 14 -1.678 -0.777 -8.750 1.00 0.00 N ATOM 186 CA GLN A 14 -1.285 -2.098 -8.291 1.00 0.00 C ATOM 187 C GLN A 14 -0.339 -1.985 -7.094 1.00 0.00 C ATOM 188 O GLN A 14 -0.732 -1.508 -6.030 1.00 0.00 O ATOM 189 CB GLN A 14 -0.643 -2.903 -9.423 1.00 0.00 C ATOM 190 CG GLN A 14 -1.658 -3.201 -10.529 1.00 0.00 C ATOM 191 CD GLN A 14 -1.028 -3.027 -11.912 1.00 0.00 C ATOM 192 OE1 GLN A 14 -1.567 -2.374 -12.790 1.00 0.00 O ATOM 193 NE2 GLN A 14 0.140 -3.646 -12.057 1.00 0.00 N ATOM 0 H GLN A 14 -0.908 -0.192 -9.075 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.180 -2.631 -7.972 1.00 0.00 H new ATOM 0 HB2 GLN A 14 0.199 -2.348 -9.837 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.245 -3.838 -9.029 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.031 -4.220 -10.421 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.516 -2.535 -10.430 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.536 -4.177 -11.281 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.640 -3.590 -12.944 1.00 0.00 H new ATOM 202 N PHE A 15 0.890 -2.431 -7.308 1.00 0.00 N ATOM 203 CA PHE A 15 1.896 -2.386 -6.259 1.00 0.00 C ATOM 204 C PHE A 15 1.516 -3.304 -5.096 1.00 0.00 C ATOM 205 O PHE A 15 2.195 -3.324 -4.069 1.00 0.00 O ATOM 206 CB PHE A 15 1.952 -0.941 -5.756 1.00 0.00 C ATOM 207 CG PHE A 15 3.350 -0.484 -5.337 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.315 -0.293 -6.278 1.00 0.00 C ATOM 209 CD2 PHE A 15 3.630 -0.266 -4.024 1.00 0.00 C ATOM 210 CE1 PHE A 15 5.612 0.132 -5.888 1.00 0.00 C ATOM 211 CE2 PHE A 15 4.928 0.159 -3.635 1.00 0.00 C ATOM 212 CZ PHE A 15 5.891 0.349 -4.575 1.00 0.00 C ATOM 0 H PHE A 15 1.212 -2.825 -8.192 1.00 0.00 H new ATOM 0 HA PHE A 15 2.858 -2.719 -6.650 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.584 -0.279 -6.540 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.276 -0.836 -4.907 1.00 0.00 H new ATOM 0 HD1 PHE A 15 4.094 -0.465 -7.321 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.865 -0.416 -3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.378 0.283 -6.635 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.150 0.331 -2.592 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.878 0.672 -4.279 1.00 0.00 H new ATOM 222 N CYS A 16 0.433 -4.041 -5.294 1.00 0.00 N ATOM 223 CA CYS A 16 -0.044 -4.959 -4.275 1.00 0.00 C ATOM 224 C CYS A 16 -1.003 -5.953 -4.934 1.00 0.00 C ATOM 225 O CYS A 16 -1.359 -5.797 -6.101 1.00 0.00 O ATOM 226 CB CYS A 16 -0.703 -4.217 -3.110 1.00 0.00 C ATOM 227 SG CYS A 16 -1.361 -2.561 -3.528 1.00 0.00 S ATOM 0 H CYS A 16 -0.128 -4.021 -6.146 1.00 0.00 H new ATOM 0 HA CYS A 16 0.799 -5.500 -3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.518 -4.829 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.026 -4.111 -2.307 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.410 -1.679 -3.432 1.00 0.00 H new ATOM 232 N PHE A 17 -1.393 -6.953 -4.157 1.00 0.00 N ATOM 233 CA PHE A 17 -2.303 -7.972 -4.652 1.00 0.00 C ATOM 234 C PHE A 17 -3.759 -7.530 -4.493 1.00 0.00 C ATOM 235 O PHE A 17 -4.501 -7.461 -5.473 1.00 0.00 O ATOM 236 CB PHE A 17 -2.071 -9.228 -3.808 1.00 0.00 C ATOM 237 CG PHE A 17 -2.349 -10.536 -4.550 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.365 -11.129 -5.277 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.582 -11.107 -4.482 1.00 0.00 C ATOM 240 CE1 PHE A 17 -1.623 -12.344 -5.965 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.841 -12.322 -5.170 1.00 0.00 C ATOM 242 CZ PHE A 17 -2.856 -12.915 -5.897 1.00 0.00 C ATOM 0 H PHE A 17 -1.096 -7.079 -3.189 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.118 -8.152 -5.711 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.039 -9.233 -3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.707 -9.182 -2.924 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.386 -10.676 -5.331 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.364 -10.636 -3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.841 -12.815 -6.542 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.820 -12.775 -5.116 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.053 -13.839 -6.420 1.00 0.00 H new ATOM 252 N HIS A 18 -4.126 -7.242 -3.254 1.00 0.00 N ATOM 253 CA HIS A 18 -5.480 -6.808 -2.954 1.00 0.00 C ATOM 254 C HIS A 18 -5.523 -6.186 -1.557 1.00 0.00 C ATOM 255 O HIS A 18 -6.179 -6.713 -0.659 1.00 0.00 O ATOM 256 CB HIS A 18 -6.470 -7.963 -3.120 1.00 0.00 C ATOM 257 CG HIS A 18 -6.469 -8.942 -1.972 1.00 0.00 C ATOM 258 ND1 HIS A 18 -7.534 -9.783 -1.702 1.00 0.00 N ATOM 259 CD2 HIS A 18 -5.520 -9.207 -1.027 1.00 0.00 C ATOM 260 CE1 HIS A 18 -7.231 -10.515 -0.641 1.00 0.00 C ATOM 261 NE2 HIS A 18 -5.983 -10.158 -0.224 1.00 0.00 N ATOM 0 H HIS A 18 -3.508 -7.301 -2.444 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.785 -6.040 -3.665 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.474 -7.554 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.237 -8.498 -4.041 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.557 -8.725 -0.946 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.862 -11.264 -0.186 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.487 -10.556 0.573 1.00 0.00 H new ATOM 269 N GLY A 19 -4.816 -5.074 -1.417 1.00 0.00 N ATOM 270 CA GLY A 19 -4.765 -4.375 -0.144 1.00 0.00 C ATOM 271 C GLY A 19 -5.148 -2.903 -0.311 1.00 0.00 C ATOM 272 O GLY A 19 -5.726 -2.519 -1.327 1.00 0.00 O ATOM 0 H GLY A 19 -4.274 -4.640 -2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.442 -4.852 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.761 -4.448 0.275 1.00 0.00 H new ATOM 276 N THR A 20 -4.808 -2.118 0.701 1.00 0.00 N ATOM 277 CA THR A 20 -5.109 -0.696 0.679 1.00 0.00 C ATOM 278 C THR A 20 -4.086 0.051 -0.180 1.00 0.00 C ATOM 279 O THR A 20 -3.226 -0.567 -0.806 1.00 0.00 O ATOM 280 CB THR A 20 -5.163 -0.202 2.126 1.00 0.00 C ATOM 281 OG1 THR A 20 -5.740 -1.290 2.842 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.162 0.941 2.316 1.00 0.00 C ATOM 0 H THR A 20 -4.327 -2.439 1.541 1.00 0.00 H new ATOM 0 HA THR A 20 -6.078 -0.503 0.218 1.00 0.00 H new ATOM 0 HB THR A 20 -4.171 0.127 2.435 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.811 -1.056 3.791 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.162 1.255 3.360 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.877 1.782 1.684 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.160 0.602 2.039 1.00 0.00 H new ATOM 290 N CYS A 21 -4.214 1.370 -0.182 1.00 0.00 N ATOM 291 CA CYS A 21 -3.312 2.208 -0.953 1.00 0.00 C ATOM 292 C CYS A 21 -3.023 3.474 -0.146 1.00 0.00 C ATOM 293 O CYS A 21 -3.884 3.954 0.591 1.00 0.00 O ATOM 294 CB CYS A 21 -3.882 2.530 -2.336 1.00 0.00 C ATOM 295 SG CYS A 21 -2.644 2.586 -3.682 1.00 0.00 S ATOM 0 H CYS A 21 -4.929 1.879 0.338 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.379 1.673 -1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.636 1.783 -2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.390 3.493 -2.289 1.00 0.00 H new ATOM 300 N ARG A 22 -1.811 3.981 -0.312 1.00 0.00 N ATOM 301 CA ARG A 22 -1.399 5.184 0.393 1.00 0.00 C ATOM 302 C ARG A 22 -0.168 5.796 -0.277 1.00 0.00 C ATOM 303 O ARG A 22 0.894 5.178 -0.317 1.00 0.00 O ATOM 304 CB ARG A 22 -1.076 4.881 1.858 1.00 0.00 C ATOM 305 CG ARG A 22 -0.207 3.628 1.980 1.00 0.00 C ATOM 306 CD ARG A 22 0.219 3.394 3.430 1.00 0.00 C ATOM 307 NE ARG A 22 1.314 4.323 3.792 1.00 0.00 N ATOM 308 CZ ARG A 22 2.555 3.927 4.147 1.00 0.00 C ATOM 309 NH1 ARG A 22 2.923 2.682 3.906 1.00 0.00 N ATOM 310 NH2 ARG A 22 3.408 4.791 4.736 1.00 0.00 N ATOM 0 H ARG A 22 -1.100 3.581 -0.924 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.228 5.891 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.559 5.731 2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.001 4.742 2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.759 2.762 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.677 3.731 1.350 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.631 3.543 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.548 2.363 3.559 1.00 0.00 H new ATOM 0 HE ARG A 22 1.119 5.324 3.772 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.273 2.036 3.458 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.857 2.367 4.168 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.117 5.752 4.916 1.00 0.00 H new ATOM 0 HH22 ARG A 22 4.344 4.483 5.001 1.00 0.00 H new ATOM 320 N PHE A 23 -0.351 7.005 -0.788 1.00 0.00 N ATOM 321 CA PHE A 23 0.731 7.709 -1.455 1.00 0.00 C ATOM 322 C PHE A 23 1.084 8.999 -0.714 1.00 0.00 C ATOM 323 O PHE A 23 0.368 9.995 -0.816 1.00 0.00 O ATOM 324 CB PHE A 23 0.238 8.059 -2.860 1.00 0.00 C ATOM 325 CG PHE A 23 1.266 8.808 -3.711 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.584 8.764 -3.380 1.00 0.00 C ATOM 327 CD2 PHE A 23 0.861 9.517 -4.799 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.539 9.459 -4.170 1.00 0.00 C ATOM 329 CE2 PHE A 23 1.815 10.211 -5.589 1.00 0.00 C ATOM 330 CZ PHE A 23 3.134 10.167 -5.257 1.00 0.00 C ATOM 0 H PHE A 23 -1.234 7.515 -0.753 1.00 0.00 H new ATOM 0 HA PHE A 23 1.622 7.082 -1.482 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.044 7.140 -3.374 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.663 8.667 -2.777 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.905 8.201 -2.516 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.186 9.552 -5.062 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.586 9.425 -3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.494 10.774 -6.453 1.00 0.00 H new ATOM 0 HZ PHE A 23 3.860 10.695 -5.858 1.00 0.00 H new ATOM 340 N LEU A 24 2.189 8.942 0.017 1.00 0.00 N ATOM 341 CA LEU A 24 2.645 10.094 0.774 1.00 0.00 C ATOM 342 C LEU A 24 3.311 11.092 -0.175 1.00 0.00 C ATOM 343 O LEU A 24 4.537 11.179 -0.231 1.00 0.00 O ATOM 344 CB LEU A 24 3.545 9.653 1.932 1.00 0.00 C ATOM 345 CG LEU A 24 3.109 10.102 3.327 1.00 0.00 C ATOM 346 CD1 LEU A 24 1.734 9.532 3.683 1.00 0.00 C ATOM 347 CD2 LEU A 24 4.166 9.743 4.373 1.00 0.00 C ATOM 0 H LEU A 24 2.781 8.115 0.100 1.00 0.00 H new ATOM 0 HA LEU A 24 1.799 10.606 1.234 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.606 8.565 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.551 10.030 1.748 1.00 0.00 H new ATOM 0 HG LEU A 24 3.015 11.188 3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.448 9.867 4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.997 9.879 2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.776 8.443 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.832 10.073 5.356 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.315 8.663 4.384 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.106 10.236 4.125 1.00 0.00 H new ATOM 359 N VAL A 25 2.474 11.820 -0.899 1.00 0.00 N ATOM 360 CA VAL A 25 2.966 12.810 -1.843 1.00 0.00 C ATOM 361 C VAL A 25 4.018 13.683 -1.158 1.00 0.00 C ATOM 362 O VAL A 25 5.083 13.934 -1.720 1.00 0.00 O ATOM 363 CB VAL A 25 1.797 13.615 -2.413 1.00 0.00 C ATOM 364 CG1 VAL A 25 1.640 14.949 -1.677 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.966 13.837 -3.918 1.00 0.00 C ATOM 0 H VAL A 25 1.458 11.744 -0.851 1.00 0.00 H new ATOM 0 HA VAL A 25 3.451 12.324 -2.690 1.00 0.00 H new ATOM 0 HB VAL A 25 0.886 13.037 -2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.802 15.502 -2.101 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.453 14.761 -0.620 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.553 15.534 -1.785 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.121 14.412 -4.298 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.890 14.384 -4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.007 12.873 -4.426 1.00 0.00 H new ATOM 375 N GLN A 26 3.682 14.124 0.045 1.00 0.00 N ATOM 376 CA GLN A 26 4.584 14.965 0.812 1.00 0.00 C ATOM 377 C GLN A 26 6.029 14.496 0.632 1.00 0.00 C ATOM 378 O GLN A 26 6.929 15.310 0.426 1.00 0.00 O ATOM 379 CB GLN A 26 4.193 14.982 2.292 1.00 0.00 C ATOM 380 CG GLN A 26 3.526 13.666 2.697 1.00 0.00 C ATOM 381 CD GLN A 26 3.934 13.259 4.115 1.00 0.00 C ATOM 382 OE1 GLN A 26 4.873 12.509 4.327 1.00 0.00 O ATOM 383 NE2 GLN A 26 3.179 13.794 5.070 1.00 0.00 N ATOM 0 H GLN A 26 2.797 13.915 0.507 1.00 0.00 H new ATOM 0 HA GLN A 26 4.505 15.986 0.437 1.00 0.00 H new ATOM 0 HB2 GLN A 26 5.079 15.148 2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.513 15.812 2.483 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.442 13.771 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.806 12.881 1.995 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.408 14.414 4.823 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.371 13.584 6.050 1.00 0.00 H new ATOM 392 N GLU A 27 6.207 13.186 0.718 1.00 0.00 N ATOM 393 CA GLU A 27 7.528 12.599 0.568 1.00 0.00 C ATOM 394 C GLU A 27 7.541 11.615 -0.604 1.00 0.00 C ATOM 395 O GLU A 27 8.392 10.729 -0.667 1.00 0.00 O ATOM 396 CB GLU A 27 7.976 11.916 1.861 1.00 0.00 C ATOM 397 CG GLU A 27 8.883 12.836 2.681 1.00 0.00 C ATOM 398 CD GLU A 27 10.305 12.848 2.116 1.00 0.00 C ATOM 399 OE1 GLU A 27 10.708 11.723 1.628 1.00 0.00 O ATOM 400 OE2 GLU A 27 10.977 13.889 2.150 1.00 0.00 O ATOM 0 H GLU A 27 5.459 12.514 0.890 1.00 0.00 H new ATOM 0 HA GLU A 27 8.237 13.399 0.355 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.103 11.639 2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.506 10.993 1.624 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.478 13.848 2.679 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.903 12.503 3.719 1.00 0.00 H new ATOM 407 N ASP A 28 6.587 11.804 -1.505 1.00 0.00 N ATOM 408 CA ASP A 28 6.477 10.945 -2.671 1.00 0.00 C ATOM 409 C ASP A 28 6.867 9.516 -2.285 1.00 0.00 C ATOM 410 O ASP A 28 7.924 9.029 -2.682 1.00 0.00 O ATOM 411 CB ASP A 28 7.418 11.406 -3.786 1.00 0.00 C ATOM 412 CG ASP A 28 7.400 10.540 -5.047 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.708 9.456 -4.954 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.016 10.885 -6.067 1.00 0.00 O ATOM 0 H ASP A 28 5.883 12.540 -1.450 1.00 0.00 H new ATOM 0 HA ASP A 28 5.447 10.989 -3.026 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.157 12.428 -4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 28 8.435 11.431 -3.395 1.00 0.00 H new ATOM 419 N LYS A 29 5.993 8.886 -1.515 1.00 0.00 N ATOM 420 CA LYS A 29 6.231 7.524 -1.071 1.00 0.00 C ATOM 421 C LYS A 29 5.071 6.634 -1.520 1.00 0.00 C ATOM 422 O LYS A 29 4.120 6.422 -0.768 1.00 0.00 O ATOM 423 CB LYS A 29 6.486 7.488 0.438 1.00 0.00 C ATOM 424 CG LYS A 29 7.646 8.411 0.820 1.00 0.00 C ATOM 425 CD LYS A 29 8.508 7.781 1.916 1.00 0.00 C ATOM 426 CE LYS A 29 9.995 8.021 1.650 1.00 0.00 C ATOM 427 NZ LYS A 29 10.734 6.739 1.643 1.00 0.00 N ATOM 0 H LYS A 29 5.118 9.294 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 29 7.135 7.126 -1.533 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.584 7.792 0.970 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.711 6.468 0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.259 8.614 -0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.256 9.369 1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.236 8.201 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.312 6.710 1.967 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.122 8.526 0.692 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.406 8.680 2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.742 6.920 1.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.627 6.272 2.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.353 6.123 0.897 1.00 0.00 H new ATOM 440 N PRO A 30 5.188 6.124 -2.774 1.00 0.00 N ATOM 441 CA PRO A 30 4.160 5.262 -3.333 1.00 0.00 C ATOM 442 C PRO A 30 4.227 3.862 -2.720 1.00 0.00 C ATOM 443 O PRO A 30 5.192 3.130 -2.938 1.00 0.00 O ATOM 444 CB PRO A 30 4.413 5.268 -4.832 1.00 0.00 C ATOM 445 CG PRO A 30 5.843 5.752 -5.012 1.00 0.00 C ATOM 446 CD PRO A 30 6.301 6.354 -3.693 1.00 0.00 C ATOM 0 HA PRO A 30 3.151 5.612 -3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.282 4.272 -5.254 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.711 5.926 -5.344 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.492 4.925 -5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.898 6.493 -5.809 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.214 5.878 -3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.516 7.418 -3.796 1.00 0.00 H new ATOM 454 N ALA A 31 3.189 3.530 -1.966 1.00 0.00 N ATOM 455 CA ALA A 31 3.118 2.230 -1.320 1.00 0.00 C ATOM 456 C ALA A 31 1.670 1.947 -0.913 1.00 0.00 C ATOM 457 O ALA A 31 0.904 2.871 -0.648 1.00 0.00 O ATOM 458 CB ALA A 31 4.076 2.199 -0.128 1.00 0.00 C ATOM 0 H ALA A 31 2.390 4.139 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 31 3.428 1.442 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.023 1.224 0.356 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.094 2.377 -0.475 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.795 2.974 0.585 1.00 0.00 H new ATOM 464 N CYS A 32 1.341 0.664 -0.876 1.00 0.00 N ATOM 465 CA CYS A 32 -0.001 0.248 -0.504 1.00 0.00 C ATOM 466 C CYS A 32 0.063 -0.403 0.879 1.00 0.00 C ATOM 467 O CYS A 32 1.131 -0.478 1.485 1.00 0.00 O ATOM 468 CB CYS A 32 -0.610 -0.691 -1.549 1.00 0.00 C ATOM 469 SG CYS A 32 0.607 -1.620 -2.549 1.00 0.00 S ATOM 0 H CYS A 32 1.979 -0.100 -1.097 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.657 1.118 -0.464 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.261 -1.403 -1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.239 -0.106 -2.220 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.009 -2.259 -3.499 1.00 0.00 H new ATOM 474 N VAL A 33 -1.094 -0.856 1.338 1.00 0.00 N ATOM 475 CA VAL A 33 -1.182 -1.498 2.640 1.00 0.00 C ATOM 476 C VAL A 33 -1.934 -2.823 2.499 1.00 0.00 C ATOM 477 O VAL A 33 -2.595 -3.063 1.489 1.00 0.00 O ATOM 478 CB VAL A 33 -1.830 -0.548 3.648 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.036 0.840 3.040 1.00 0.00 C ATOM 480 CG2 VAL A 33 -3.150 -1.119 4.171 1.00 0.00 C ATOM 0 H VAL A 33 -1.978 -0.792 0.833 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.187 -1.727 3.022 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.151 -0.445 4.494 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.498 1.496 3.778 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.073 1.253 2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.684 0.762 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.589 -0.423 4.886 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.838 -1.266 3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.964 -2.074 4.662 1.00 0.00 H new ATOM 490 N CYS A 34 -1.809 -3.649 3.527 1.00 0.00 N ATOM 491 CA CYS A 34 -2.467 -4.945 3.531 1.00 0.00 C ATOM 492 C CYS A 34 -3.955 -4.726 3.814 1.00 0.00 C ATOM 493 O CYS A 34 -4.359 -3.639 4.225 1.00 0.00 O ATOM 494 CB CYS A 34 -1.830 -5.901 4.541 1.00 0.00 C ATOM 495 SG CYS A 34 -1.244 -7.485 3.834 1.00 0.00 S ATOM 0 H CYS A 34 -1.262 -3.446 4.363 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.348 -5.419 2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.988 -5.397 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.556 -6.116 5.325 1.00 0.00 H new ATOM 500 N HIS A 35 -4.730 -5.775 3.582 1.00 0.00 N ATOM 501 CA HIS A 35 -6.164 -5.712 3.807 1.00 0.00 C ATOM 502 C HIS A 35 -6.560 -6.725 4.883 1.00 0.00 C ATOM 503 O HIS A 35 -7.739 -7.043 5.035 1.00 0.00 O ATOM 504 CB HIS A 35 -6.929 -5.908 2.496 1.00 0.00 C ATOM 505 CG HIS A 35 -7.703 -4.692 2.048 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.230 -3.401 2.211 1.00 0.00 N ATOM 507 CD2 HIS A 35 -8.918 -4.582 1.439 1.00 0.00 C ATOM 508 CE1 HIS A 35 -8.130 -2.561 1.721 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.176 -3.295 1.244 1.00 0.00 N ATOM 0 H HIS A 35 -4.392 -6.674 3.240 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.435 -4.722 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.223 -6.185 1.713 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.620 -6.743 2.612 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.340 -3.141 2.636 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.562 -5.404 1.162 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.049 -1.484 1.703 1.00 0.00 H new ATOM 517 N SER A 36 -5.555 -7.203 5.600 1.00 0.00 N ATOM 518 CA SER A 36 -5.783 -8.173 6.657 1.00 0.00 C ATOM 519 C SER A 36 -6.423 -9.436 6.077 1.00 0.00 C ATOM 520 O SER A 36 -7.099 -9.379 5.051 1.00 0.00 O ATOM 521 CB SER A 36 -6.667 -7.588 7.760 1.00 0.00 C ATOM 522 OG SER A 36 -5.902 -6.920 8.758 1.00 0.00 O ATOM 0 H SER A 36 -4.579 -6.936 5.470 1.00 0.00 H new ATOM 0 HA SER A 36 -4.821 -8.431 7.099 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.380 -6.890 7.321 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.247 -8.387 8.222 1.00 0.00 H new ATOM 0 HG SER A 36 -6.502 -6.559 9.443 1.00 0.00 H new ATOM 528 N GLY A 37 -6.188 -10.547 6.760 1.00 0.00 N ATOM 529 CA GLY A 37 -6.733 -11.822 6.326 1.00 0.00 C ATOM 530 C GLY A 37 -5.679 -12.644 5.581 1.00 0.00 C ATOM 531 O GLY A 37 -5.891 -13.822 5.300 1.00 0.00 O ATOM 0 H GLY A 37 -5.627 -10.590 7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.091 -12.381 7.190 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.592 -11.652 5.677 1.00 0.00 H new ATOM 535 N TYR A 38 -4.566 -11.989 5.283 1.00 0.00 N ATOM 536 CA TYR A 38 -3.480 -12.644 4.576 1.00 0.00 C ATOM 537 C TYR A 38 -2.172 -11.865 4.735 1.00 0.00 C ATOM 538 O TYR A 38 -2.098 -10.929 5.531 1.00 0.00 O ATOM 539 CB TYR A 38 -3.880 -12.649 3.099 1.00 0.00 C ATOM 540 CG TYR A 38 -4.065 -11.254 2.500 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.071 -10.431 2.966 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.227 -10.818 1.493 1.00 0.00 C ATOM 543 CE1 TYR A 38 -5.244 -9.117 2.403 1.00 0.00 C ATOM 544 CE2 TYR A 38 -3.402 -9.504 0.930 1.00 0.00 C ATOM 545 CZ TYR A 38 -4.403 -8.719 1.412 1.00 0.00 C ATOM 546 OH TYR A 38 -4.567 -7.479 0.879 1.00 0.00 O ATOM 0 H TYR A 38 -4.394 -11.012 5.519 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.318 -13.648 4.969 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.118 -13.180 2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.809 -13.208 2.987 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.728 -10.773 3.752 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.441 -11.462 1.128 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.025 -8.462 2.760 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -2.753 -9.150 0.143 1.00 0.00 H new ATOM 0 HH TYR A 38 -5.505 -7.354 0.623 1.00 0.00 H new ATOM 556 N VAL A 39 -1.176 -12.279 3.966 1.00 0.00 N ATOM 557 CA VAL A 39 0.124 -11.631 4.013 1.00 0.00 C ATOM 558 C VAL A 39 0.847 -11.853 2.683 1.00 0.00 C ATOM 559 O VAL A 39 0.234 -11.778 1.618 1.00 0.00 O ATOM 560 CB VAL A 39 0.918 -12.136 5.218 1.00 0.00 C ATOM 561 CG1 VAL A 39 0.120 -11.965 6.512 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.340 -13.594 5.023 1.00 0.00 C ATOM 0 H VAL A 39 -1.243 -13.055 3.307 1.00 0.00 H new ATOM 0 HA VAL A 39 0.010 -10.555 4.146 1.00 0.00 H new ATOM 0 HB VAL A 39 1.822 -11.533 5.300 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.708 -12.332 7.353 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.108 -10.910 6.662 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.809 -12.531 6.444 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.903 -13.929 5.894 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.453 -14.216 4.903 1.00 0.00 H new ATOM 0 HG23 VAL A 39 1.964 -13.676 4.133 1.00 0.00 H new ATOM 572 N GLY A 40 2.140 -12.122 2.787 1.00 0.00 N ATOM 573 CA GLY A 40 2.953 -12.356 1.606 1.00 0.00 C ATOM 574 C GLY A 40 3.990 -11.244 1.425 1.00 0.00 C ATOM 575 O GLY A 40 4.533 -11.068 0.335 1.00 0.00 O ATOM 0 H GLY A 40 2.645 -12.183 3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.458 -13.318 1.692 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.314 -12.409 0.725 1.00 0.00 H new ATOM 579 N ALA A 41 4.232 -10.522 2.510 1.00 0.00 N ATOM 580 CA ALA A 41 5.194 -9.434 2.484 1.00 0.00 C ATOM 581 C ALA A 41 4.542 -8.198 1.857 1.00 0.00 C ATOM 582 O ALA A 41 4.520 -7.129 2.464 1.00 0.00 O ATOM 583 CB ALA A 41 6.448 -9.877 1.730 1.00 0.00 C ATOM 0 H ALA A 41 3.779 -10.670 3.412 1.00 0.00 H new ATOM 0 HA ALA A 41 5.500 -9.169 3.496 1.00 0.00 H new ATOM 0 HB1 ALA A 41 7.169 -9.060 1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 41 6.889 -10.738 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 41 6.181 -10.149 0.709 1.00 0.00 H new ATOM 589 N ARG A 42 4.028 -8.388 0.651 1.00 0.00 N ATOM 590 CA ARG A 42 3.378 -7.303 -0.064 1.00 0.00 C ATOM 591 C ARG A 42 1.857 -7.461 0.000 1.00 0.00 C ATOM 592 O ARG A 42 1.120 -6.601 -0.479 1.00 0.00 O ATOM 593 CB ARG A 42 3.819 -7.267 -1.528 1.00 0.00 C ATOM 594 CG ARG A 42 4.378 -5.892 -1.899 1.00 0.00 C ATOM 595 CD ARG A 42 4.864 -5.870 -3.349 1.00 0.00 C ATOM 596 NE ARG A 42 4.496 -4.586 -3.987 1.00 0.00 N ATOM 597 CZ ARG A 42 5.174 -4.029 -5.014 1.00 0.00 C ATOM 598 NH1 ARG A 42 5.277 -4.695 -6.149 1.00 0.00 N ATOM 599 NH2 ARG A 42 5.739 -2.810 -4.881 1.00 0.00 N ATOM 0 H ARG A 42 4.048 -9.277 0.151 1.00 0.00 H new ATOM 0 HA ARG A 42 3.670 -6.368 0.415 1.00 0.00 H new ATOM 0 HB2 ARG A 42 4.577 -8.031 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.973 -7.505 -2.172 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.609 -5.133 -1.758 1.00 0.00 H new ATOM 0 HG3 ARG A 42 5.202 -5.638 -1.232 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.945 -6.005 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.423 -6.700 -3.902 1.00 0.00 H new ATOM 0 HE ARG A 42 3.679 -4.091 -3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.848 -5.616 -6.241 1.00 0.00 H new ATOM 0 HH12 ARG A 42 5.786 -4.289 -6.934 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.656 -2.303 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.249 -2.397 -5.661 1.00 0.00 H new ATOM 609 N CYS A 43 1.434 -8.567 0.593 1.00 0.00 N ATOM 610 CA CYS A 43 0.014 -8.849 0.726 1.00 0.00 C ATOM 611 C CYS A 43 -0.467 -9.504 -0.570 1.00 0.00 C ATOM 612 O CYS A 43 -1.219 -8.900 -1.333 1.00 0.00 O ATOM 613 CB CYS A 43 -0.784 -7.588 1.058 1.00 0.00 C ATOM 614 SG CYS A 43 -0.084 -6.570 2.409 1.00 0.00 S ATOM 0 H CYS A 43 2.049 -9.279 0.987 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.148 -9.532 1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.857 -6.974 0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.799 -7.878 1.329 1.00 0.00 H new ATOM 619 N GLU A 44 -0.016 -10.733 -0.778 1.00 0.00 N ATOM 620 CA GLU A 44 -0.391 -11.476 -1.969 1.00 0.00 C ATOM 621 C GLU A 44 -0.821 -12.896 -1.593 1.00 0.00 C ATOM 622 O GLU A 44 -1.797 -13.415 -2.131 1.00 0.00 O ATOM 623 CB GLU A 44 0.752 -11.500 -2.985 1.00 0.00 C ATOM 624 CG GLU A 44 1.923 -12.342 -2.474 1.00 0.00 C ATOM 625 CD GLU A 44 3.070 -12.359 -3.486 1.00 0.00 C ATOM 626 OE1 GLU A 44 3.399 -11.314 -4.068 1.00 0.00 O ATOM 627 OE2 GLU A 44 3.626 -13.509 -3.661 1.00 0.00 O ATOM 0 H GLU A 44 0.605 -11.232 -0.142 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.236 -10.972 -2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.394 -11.905 -3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.090 -10.482 -3.182 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.277 -11.940 -1.525 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.587 -13.361 -2.283 1.00 0.00 H new ATOM 634 N HIS A 45 -0.069 -13.484 -0.674 1.00 0.00 N ATOM 635 CA HIS A 45 -0.360 -14.834 -0.220 1.00 0.00 C ATOM 636 C HIS A 45 -1.265 -14.777 1.012 1.00 0.00 C ATOM 637 O HIS A 45 -1.208 -13.823 1.785 1.00 0.00 O ATOM 638 CB HIS A 45 0.934 -15.613 0.028 1.00 0.00 C ATOM 639 CG HIS A 45 1.421 -16.392 -1.169 1.00 0.00 C ATOM 640 ND1 HIS A 45 0.985 -17.674 -1.458 1.00 0.00 N ATOM 641 CD2 HIS A 45 2.311 -16.058 -2.147 1.00 0.00 C ATOM 642 CE1 HIS A 45 1.592 -18.083 -2.563 1.00 0.00 C ATOM 643 NE2 HIS A 45 2.413 -17.081 -2.988 1.00 0.00 N ATOM 0 H HIS A 45 0.741 -13.051 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 45 -0.899 -15.376 -0.997 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.713 -14.915 0.336 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.778 -16.302 0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 45 2.842 -15.121 -2.224 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.460 -19.042 -3.042 1.00 0.00 H new ATOM 0 HE2 HIS A 45 3.008 -17.112 -3.816 1.00 0.00 H new ATOM 651 N ALA A 46 -2.080 -15.813 1.155 1.00 0.00 N ATOM 652 CA ALA A 46 -2.997 -15.893 2.279 1.00 0.00 C ATOM 653 C ALA A 46 -2.641 -17.110 3.135 1.00 0.00 C ATOM 654 O ALA A 46 -2.798 -18.249 2.697 1.00 0.00 O ATOM 655 CB ALA A 46 -4.436 -15.944 1.762 1.00 0.00 C ATOM 0 H ALA A 46 -2.124 -16.603 0.511 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.909 -15.009 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.124 -16.004 2.606 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -4.647 -15.044 1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -4.564 -16.821 1.127 1.00 0.00 H new ATOM 661 N ASP A 47 -2.168 -16.828 4.341 1.00 0.00 N ATOM 662 CA ASP A 47 -1.790 -17.886 5.262 1.00 0.00 C ATOM 663 C ASP A 47 -2.823 -19.011 5.193 1.00 0.00 C ATOM 664 O ASP A 47 -3.942 -18.804 4.726 1.00 0.00 O ATOM 665 CB ASP A 47 -1.744 -17.372 6.702 1.00 0.00 C ATOM 666 CG ASP A 47 -0.899 -18.211 7.662 1.00 0.00 C ATOM 667 OD1 ASP A 47 0.325 -18.327 7.500 1.00 0.00 O ATOM 668 OD2 ASP A 47 -1.555 -18.769 8.623 1.00 0.00 O ATOM 0 H ASP A 47 -2.038 -15.882 4.701 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.801 -18.245 4.976 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.356 -16.353 6.696 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -2.763 -17.323 7.087 1.00 0.00 H new ATOM 673 N LEU A 48 -2.413 -20.179 5.667 1.00 0.00 N ATOM 674 CA LEU A 48 -3.290 -21.338 5.665 1.00 0.00 C ATOM 675 C LEU A 48 -2.682 -22.434 6.541 1.00 0.00 C ATOM 676 O LEU A 48 -2.566 -22.270 7.755 1.00 0.00 O ATOM 677 CB LEU A 48 -3.581 -21.787 4.232 1.00 0.00 C ATOM 678 CG LEU A 48 -2.444 -21.599 3.225 1.00 0.00 C ATOM 679 CD1 LEU A 48 -1.112 -22.074 3.809 1.00 0.00 C ATOM 680 CD2 LEU A 48 -2.766 -22.288 1.898 1.00 0.00 C ATOM 0 H LEU A 48 -1.485 -20.347 6.055 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.258 -21.084 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.852 -22.843 4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.453 -21.241 3.871 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.344 -20.534 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.320 -21.930 3.074 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.883 -21.500 4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.183 -23.132 4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.941 -22.139 1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.909 -23.355 2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.677 -21.862 1.479 1.00 0.00 H new ATOM 692 N LEU A 49 -2.308 -23.527 5.893 1.00 0.00 N ATOM 693 CA LEU A 49 -1.715 -24.650 6.597 1.00 0.00 C ATOM 694 C LEU A 49 -0.331 -24.939 6.014 1.00 0.00 C ATOM 695 O LEU A 49 -0.023 -26.080 5.672 1.00 0.00 O ATOM 696 CB LEU A 49 -2.656 -25.856 6.574 1.00 0.00 C ATOM 697 CG LEU A 49 -3.091 -26.394 7.938 1.00 0.00 C ATOM 698 CD1 LEU A 49 -1.877 -26.761 8.796 1.00 0.00 C ATOM 699 CD2 LEU A 49 -4.016 -25.405 8.650 1.00 0.00 C ATOM 0 H LEU A 49 -2.405 -23.659 4.886 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.573 -24.406 7.650 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -3.549 -25.584 6.011 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.168 -26.662 6.027 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.661 -27.309 7.777 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.214 -27.141 9.760 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.291 -27.528 8.289 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.260 -25.876 8.950 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.310 -25.813 9.617 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.493 -24.460 8.799 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.905 -25.236 8.042 1.00 0.00 H new ATOM 711 N ALA A 50 0.468 -23.886 5.918 1.00 0.00 N ATOM 712 CA ALA A 50 1.812 -24.012 5.381 1.00 0.00 C ATOM 713 C ALA A 50 1.734 -24.469 3.924 1.00 0.00 C ATOM 714 O ALA A 50 2.323 -25.532 3.630 1.00 0.00 O ATOM 715 CB ALA A 50 2.621 -24.976 6.252 1.00 0.00 C ATOM 0 H ALA A 50 0.210 -22.941 6.203 1.00 0.00 H new ATOM 0 HA ALA A 50 2.324 -23.050 5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 50 3.630 -25.071 5.850 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.671 -24.591 7.271 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.139 -25.954 6.257 1.00 0.00 H new TER 721 ALA A 50