USER MOD reduce.3.24.130724 H: found=0, std=0, add=409, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 408 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 8 GLN : amide:sc= 0.912 K(o=2.1,f=0.65) USER MOD Set 1.2: A 14 TYR OH : rot 54:sc= 1.19 USER MOD Single : A 1 VAL N :NH3+ 180:sc= -0.177 (180deg=-0.177) USER MOD Single : A 5 TYR OH : rot -14:sc= 1.27 USER MOD Single : A 11 ASN : amide:sc= 0.392 K(o=0.39,f=-7.9!) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.011) USER MOD Single : A 20 SER OG : rot 180:sc= 0.107 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0669 USER MOD Single : A 25 THR OG1 : rot 92:sc= 1.19 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -162:sc= -0.0582 (180deg=-0.34) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 34 SER OG : rot 11:sc= 1.21 USER MOD Single : A 36 HIS : no HE2:sc= 0.915 K(o=0.91,f=-2.9!) USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= 0.155 (180deg=-0.711) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -0.591 F(o=-3.3!,f=-0.59) USER MOD Single : A 50 ASN : amide:sc= 0.951 K(o=0.95,f=-5.5!) USER MOD Single : A 55 ASN : amide:sc= 0.147 K(o=0.15,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.894 12.332 5.557 1.00 0.00 N ATOM 2 CA VAL A 1 6.432 11.038 4.993 1.00 0.00 C ATOM 3 C VAL A 1 5.443 10.381 5.918 1.00 0.00 C ATOM 4 O VAL A 1 5.300 10.767 7.080 1.00 0.00 O ATOM 5 CB VAL A 1 7.596 10.084 4.692 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.436 10.641 3.522 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.456 9.799 5.943 1.00 0.00 C ATOM 0 H1 VAL A 1 7.576 12.771 4.906 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.079 12.966 5.684 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.351 12.167 6.476 1.00 0.00 H new ATOM 0 HA VAL A 1 5.942 11.260 4.045 1.00 0.00 H new ATOM 0 HB VAL A 1 7.183 9.121 4.392 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.262 9.961 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.808 10.736 2.636 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.832 11.620 3.792 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.267 9.119 5.680 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.873 10.733 6.318 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.836 9.343 6.715 1.00 0.00 H new ATOM 19 N ARG A 2 4.738 9.347 5.404 1.00 0.00 N ATOM 20 CA ARG A 2 3.946 8.450 6.207 1.00 0.00 C ATOM 21 C ARG A 2 4.623 7.117 6.093 1.00 0.00 C ATOM 22 O ARG A 2 5.605 6.955 5.363 1.00 0.00 O ATOM 23 CB ARG A 2 2.444 8.306 5.801 1.00 0.00 C ATOM 24 CG ARG A 2 2.129 7.722 4.404 1.00 0.00 C ATOM 25 CD ARG A 2 1.973 8.759 3.274 1.00 0.00 C ATOM 26 NE ARG A 2 0.522 9.036 2.976 1.00 0.00 N ATOM 27 CZ ARG A 2 -0.231 9.997 3.596 1.00 0.00 C ATOM 28 NH1 ARG A 2 0.277 10.770 4.595 1.00 0.00 N ATOM 29 NH2 ARG A 2 -1.522 10.187 3.189 1.00 0.00 N ATOM 0 H ARG A 2 4.717 9.129 4.408 1.00 0.00 H new ATOM 0 HA ARG A 2 3.901 8.856 7.218 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.954 7.678 6.545 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.984 9.292 5.864 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.925 7.029 4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.209 7.141 4.471 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.471 9.686 3.558 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.468 8.395 2.373 1.00 0.00 H new ATOM 0 HE ARG A 2 0.068 8.467 2.261 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.242 10.641 4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.307 11.478 5.039 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.908 9.618 2.436 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.099 10.898 3.638 1.00 0.00 H new ATOM 43 N ASP A 3 4.065 6.109 6.793 1.00 0.00 N ATOM 44 CA ASP A 3 4.378 4.726 6.600 1.00 0.00 C ATOM 45 C ASP A 3 2.962 4.284 6.461 1.00 0.00 C ATOM 46 O ASP A 3 2.081 4.948 7.016 1.00 0.00 O ATOM 47 CB ASP A 3 5.028 4.012 7.810 1.00 0.00 C ATOM 48 CG ASP A 3 6.326 4.720 8.204 1.00 0.00 C ATOM 49 OD1 ASP A 3 7.217 4.871 7.326 1.00 0.00 O ATOM 50 OD2 ASP A 3 6.442 5.124 9.392 1.00 0.00 O ATOM 0 H ASP A 3 3.369 6.265 7.522 1.00 0.00 H new ATOM 0 HA ASP A 3 5.099 4.525 5.808 1.00 0.00 H new ATOM 0 HB2 ASP A 3 4.337 4.007 8.653 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.234 2.971 7.560 1.00 0.00 H new ATOM 55 N GLY A 4 2.670 3.245 5.662 1.00 0.00 N ATOM 56 CA GLY A 4 1.287 2.904 5.484 1.00 0.00 C ATOM 57 C GLY A 4 1.194 1.519 4.971 1.00 0.00 C ATOM 58 O GLY A 4 2.196 0.952 4.532 1.00 0.00 O ATOM 0 H GLY A 4 3.345 2.666 5.162 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.753 2.992 6.430 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.815 3.596 4.787 1.00 0.00 H new ATOM 62 N TYR A 5 -0.052 0.990 4.942 1.00 0.00 N ATOM 63 CA TYR A 5 -0.421 -0.125 4.112 1.00 0.00 C ATOM 64 C TYR A 5 -0.680 0.525 2.788 1.00 0.00 C ATOM 65 O TYR A 5 -1.489 1.446 2.729 1.00 0.00 O ATOM 66 CB TYR A 5 -1.750 -0.792 4.529 1.00 0.00 C ATOM 67 CG TYR A 5 -1.592 -1.739 5.671 1.00 0.00 C ATOM 68 CD1 TYR A 5 -1.194 -3.062 5.432 1.00 0.00 C ATOM 69 CD2 TYR A 5 -1.930 -1.348 6.978 1.00 0.00 C ATOM 70 CE1 TYR A 5 -1.184 -3.993 6.472 1.00 0.00 C ATOM 71 CE2 TYR A 5 -1.903 -2.276 8.023 1.00 0.00 C ATOM 72 CZ TYR A 5 -1.561 -3.611 7.766 1.00 0.00 C ATOM 73 OH TYR A 5 -1.640 -4.574 8.796 1.00 0.00 O ATOM 0 H TYR A 5 -0.820 1.347 5.510 1.00 0.00 H new ATOM 0 HA TYR A 5 0.349 -0.896 4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.469 -0.019 4.802 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.166 -1.327 3.675 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.894 -3.362 4.439 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.212 -0.325 7.176 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.884 -5.012 6.278 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.146 -1.965 9.028 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.623 -5.473 8.406 1.00 0.00 H new ATOM 83 N ILE A 6 0.029 0.124 1.712 1.00 0.00 N ATOM 84 CA ILE A 6 -0.081 0.781 0.434 1.00 0.00 C ATOM 85 C ILE A 6 -1.173 0.079 -0.333 1.00 0.00 C ATOM 86 O ILE A 6 -1.356 -1.153 -0.231 1.00 0.00 O ATOM 87 CB ILE A 6 1.237 0.942 -0.342 1.00 0.00 C ATOM 88 CG1 ILE A 6 1.116 1.918 -1.549 1.00 0.00 C ATOM 89 CG2 ILE A 6 1.800 -0.433 -0.732 1.00 0.00 C ATOM 90 CD1 ILE A 6 2.433 2.212 -2.275 1.00 0.00 C ATOM 0 H ILE A 6 0.683 -0.659 1.724 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.348 1.825 0.596 1.00 0.00 H new ATOM 0 HB ILE A 6 1.958 1.415 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.408 1.501 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.695 2.859 -1.196 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.733 -0.302 -1.281 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.988 -1.018 0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.080 -0.956 -1.361 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.248 2.900 -3.100 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.140 2.662 -1.578 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.849 1.283 -2.664 1.00 0.00 H new ATOM 102 N ALA A 7 -1.905 0.939 -1.081 1.00 0.00 N ATOM 103 CA ALA A 7 -3.061 0.678 -1.876 1.00 0.00 C ATOM 104 C ALA A 7 -2.729 0.940 -3.315 1.00 0.00 C ATOM 105 O ALA A 7 -1.572 0.909 -3.728 1.00 0.00 O ATOM 106 CB ALA A 7 -4.225 1.622 -1.517 1.00 0.00 C ATOM 0 H ALA A 7 -1.648 1.925 -1.126 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.355 -0.356 -1.695 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.087 1.392 -2.144 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.492 1.488 -0.469 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.920 2.655 -1.684 1.00 0.00 H new ATOM 112 N GLN A 8 -3.786 1.261 -4.092 1.00 0.00 N ATOM 113 CA GLN A 8 -3.769 1.745 -5.432 1.00 0.00 C ATOM 114 C GLN A 8 -4.868 2.776 -5.292 1.00 0.00 C ATOM 115 O GLN A 8 -5.567 2.694 -4.275 1.00 0.00 O ATOM 116 CB GLN A 8 -4.164 0.678 -6.490 1.00 0.00 C ATOM 117 CG GLN A 8 -3.085 -0.406 -6.656 1.00 0.00 C ATOM 118 CD GLN A 8 -3.349 -1.270 -7.897 1.00 0.00 C ATOM 119 OE1 GLN A 8 -2.520 -1.331 -8.818 1.00 0.00 O ATOM 120 NE2 GLN A 8 -4.529 -1.948 -7.915 1.00 0.00 N ATOM 0 H GLN A 8 -4.739 1.170 -3.740 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.793 2.085 -5.778 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.104 0.210 -6.198 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.336 1.167 -7.449 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.105 0.063 -6.739 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.062 -1.038 -5.768 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.177 -1.864 -7.132 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.765 -2.540 -8.711 1.00 0.00 H new ATOM 129 N PRO A 9 -5.058 3.724 -6.220 1.00 0.00 N ATOM 130 CA PRO A 9 -6.000 4.825 -6.071 1.00 0.00 C ATOM 131 C PRO A 9 -7.437 4.358 -5.944 1.00 0.00 C ATOM 132 O PRO A 9 -7.865 3.610 -6.819 1.00 0.00 O ATOM 133 CB PRO A 9 -5.845 5.634 -7.366 1.00 0.00 C ATOM 134 CG PRO A 9 -4.363 5.475 -7.697 1.00 0.00 C ATOM 135 CD PRO A 9 -4.078 4.030 -7.268 1.00 0.00 C ATOM 0 HA PRO A 9 -5.789 5.390 -5.163 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.480 5.246 -8.162 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.116 6.680 -7.223 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.166 5.629 -8.758 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.747 6.189 -7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.179 3.345 -8.110 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.060 3.927 -6.893 1.00 0.00 H new ATOM 143 N GLU A 10 -8.204 4.759 -4.905 1.00 0.00 N ATOM 144 CA GLU A 10 -7.772 5.445 -3.730 1.00 0.00 C ATOM 145 C GLU A 10 -8.506 4.608 -2.775 1.00 0.00 C ATOM 146 O GLU A 10 -9.639 4.269 -3.091 1.00 0.00 O ATOM 147 CB GLU A 10 -8.307 6.899 -3.627 1.00 0.00 C ATOM 148 CG GLU A 10 -7.221 7.959 -3.864 1.00 0.00 C ATOM 149 CD GLU A 10 -6.175 7.847 -2.759 1.00 0.00 C ATOM 150 OE1 GLU A 10 -6.409 8.401 -1.650 1.00 0.00 O ATOM 151 OE2 GLU A 10 -5.129 7.193 -3.010 1.00 0.00 O ATOM 0 H GLU A 10 -9.209 4.585 -4.894 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.692 5.553 -3.631 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.107 7.038 -4.355 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.744 7.050 -2.640 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.757 7.812 -4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.661 8.956 -3.867 1.00 0.00 H new ATOM 158 N ASN A 11 -7.904 4.228 -1.631 1.00 0.00 N ATOM 159 CA ASN A 11 -8.595 3.491 -0.601 1.00 0.00 C ATOM 160 C ASN A 11 -8.933 2.094 -1.050 1.00 0.00 C ATOM 161 O ASN A 11 -9.917 1.501 -0.617 1.00 0.00 O ATOM 162 CB ASN A 11 -9.868 4.209 -0.081 1.00 0.00 C ATOM 163 CG ASN A 11 -10.207 3.718 1.321 1.00 0.00 C ATOM 164 OD1 ASN A 11 -9.300 3.373 2.085 1.00 0.00 O ATOM 165 ND2 ASN A 11 -11.505 3.771 1.706 1.00 0.00 N ATOM 0 H ASN A 11 -6.929 4.431 -1.413 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.897 3.434 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.708 5.287 -0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.704 4.018 -0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -11.765 3.520 2.660 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -12.222 4.062 1.042 1.00 0.00 H new ATOM 172 N CYS A 12 -8.083 1.544 -1.935 1.00 0.00 N ATOM 173 CA CYS A 12 -8.097 0.144 -2.311 1.00 0.00 C ATOM 174 C CYS A 12 -7.045 -0.449 -1.413 1.00 0.00 C ATOM 175 O CYS A 12 -6.688 0.156 -0.407 1.00 0.00 O ATOM 176 CB CYS A 12 -7.782 -0.102 -3.819 1.00 0.00 C ATOM 177 SG CYS A 12 -9.225 -0.046 -4.939 1.00 0.00 S ATOM 0 H CYS A 12 -7.358 2.082 -2.411 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.083 -0.304 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -7.059 0.644 -4.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.303 -1.076 -3.919 1.00 0.00 H new ATOM 0 HG CYS A 12 -8.835 -0.262 -6.160 1.00 0.00 H new ATOM 182 N VAL A 13 -6.495 -1.623 -1.745 1.00 0.00 N ATOM 183 CA VAL A 13 -5.362 -2.194 -1.090 1.00 0.00 C ATOM 184 C VAL A 13 -4.622 -2.577 -2.332 1.00 0.00 C ATOM 185 O VAL A 13 -5.237 -2.624 -3.399 1.00 0.00 O ATOM 186 CB VAL A 13 -5.641 -3.427 -0.229 1.00 0.00 C ATOM 187 CG1 VAL A 13 -6.016 -2.983 1.199 1.00 0.00 C ATOM 188 CG2 VAL A 13 -6.722 -4.326 -0.865 1.00 0.00 C ATOM 0 H VAL A 13 -6.854 -2.203 -2.504 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.883 -1.534 -0.367 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.738 -4.034 -0.171 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.215 -3.862 1.813 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.192 -2.417 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.907 -2.356 1.163 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -6.896 -5.193 -0.227 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -7.649 -3.762 -0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.386 -4.659 -1.847 1.00 0.00 H new ATOM 198 N TYR A 14 -3.300 -2.850 -2.216 1.00 0.00 N ATOM 199 CA TYR A 14 -2.560 -3.564 -3.231 1.00 0.00 C ATOM 200 C TYR A 14 -2.783 -4.999 -2.854 1.00 0.00 C ATOM 201 O TYR A 14 -3.624 -5.280 -2.011 1.00 0.00 O ATOM 202 CB TYR A 14 -1.035 -3.224 -3.275 1.00 0.00 C ATOM 203 CG TYR A 14 -0.601 -2.735 -4.634 1.00 0.00 C ATOM 204 CD1 TYR A 14 -0.860 -3.505 -5.782 1.00 0.00 C ATOM 205 CD2 TYR A 14 0.067 -1.505 -4.780 1.00 0.00 C ATOM 206 CE1 TYR A 14 -0.551 -3.015 -7.053 1.00 0.00 C ATOM 207 CE2 TYR A 14 0.395 -1.018 -6.052 1.00 0.00 C ATOM 208 CZ TYR A 14 0.047 -1.756 -7.189 1.00 0.00 C ATOM 209 OH TYR A 14 0.151 -1.188 -8.474 1.00 0.00 O ATOM 0 H TYR A 14 -2.738 -2.574 -1.411 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.901 -3.299 -4.232 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.812 -2.462 -2.528 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.459 -4.110 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.302 -4.485 -5.680 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.329 -0.931 -3.903 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.773 -3.606 -7.929 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.914 -0.077 -6.155 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.733 -1.173 -8.898 1.00 0.00 H new ATOM 219 N HIS A 15 -2.059 -5.971 -3.421 1.00 0.00 N ATOM 220 CA HIS A 15 -2.106 -7.297 -2.892 1.00 0.00 C ATOM 221 C HIS A 15 -0.666 -7.564 -3.004 1.00 0.00 C ATOM 222 O HIS A 15 -0.021 -7.029 -3.907 1.00 0.00 O ATOM 223 CB HIS A 15 -2.907 -8.328 -3.715 1.00 0.00 C ATOM 224 CG HIS A 15 -4.360 -8.330 -3.332 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.225 -7.320 -3.654 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.032 -9.186 -2.529 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.385 -7.557 -3.059 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.296 -8.688 -2.372 1.00 0.00 N ATOM 0 H HIS A 15 -1.451 -5.847 -4.230 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.596 -7.375 -1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.810 -8.102 -4.777 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.488 -9.322 -3.561 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -4.643 -10.094 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.262 -6.930 -3.123 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.042 -9.113 -1.821 1.00 0.00 H new ATOM 237 N CYS A 16 -0.122 -8.340 -2.055 1.00 0.00 N ATOM 238 CA CYS A 16 1.273 -8.645 -2.036 1.00 0.00 C ATOM 239 C CYS A 16 1.383 -9.935 -2.768 1.00 0.00 C ATOM 240 O CYS A 16 0.381 -10.554 -3.121 1.00 0.00 O ATOM 241 CB CYS A 16 1.826 -8.804 -0.595 1.00 0.00 C ATOM 242 SG CYS A 16 3.608 -8.459 -0.449 1.00 0.00 S ATOM 0 H CYS A 16 -0.653 -8.761 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 16 1.854 -7.840 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.280 -8.134 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.633 -9.820 -0.252 1.00 0.00 H new ATOM 247 N PHE A 17 2.619 -10.399 -2.980 1.00 0.00 N ATOM 248 CA PHE A 17 2.883 -11.735 -3.387 1.00 0.00 C ATOM 249 C PHE A 17 3.539 -12.109 -2.096 1.00 0.00 C ATOM 250 O PHE A 17 4.375 -11.290 -1.714 1.00 0.00 O ATOM 251 CB PHE A 17 3.961 -11.841 -4.502 1.00 0.00 C ATOM 252 CG PHE A 17 3.666 -11.107 -5.797 1.00 0.00 C ATOM 253 CD1 PHE A 17 2.391 -10.644 -6.187 1.00 0.00 C ATOM 254 CD2 PHE A 17 4.748 -10.874 -6.668 1.00 0.00 C ATOM 255 CE1 PHE A 17 2.213 -9.962 -7.398 1.00 0.00 C ATOM 256 CE2 PHE A 17 4.573 -10.201 -7.882 1.00 0.00 C ATOM 257 CZ PHE A 17 3.303 -9.738 -8.246 1.00 0.00 C ATOM 0 H PHE A 17 3.458 -9.830 -2.865 1.00 0.00 H new ATOM 0 HA PHE A 17 2.032 -12.294 -3.776 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.903 -11.465 -4.103 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.111 -12.896 -4.733 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.541 -10.818 -5.543 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.733 -11.222 -6.393 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.232 -9.608 -7.678 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.416 -10.039 -8.537 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.165 -9.210 -9.178 1.00 0.00 H new ATOM 267 N PRO A 18 3.261 -13.188 -1.368 1.00 0.00 N ATOM 268 CA PRO A 18 3.973 -13.533 -0.136 1.00 0.00 C ATOM 269 C PRO A 18 5.446 -13.872 -0.290 1.00 0.00 C ATOM 270 O PRO A 18 5.938 -14.742 0.425 1.00 0.00 O ATOM 271 CB PRO A 18 3.212 -14.765 0.373 1.00 0.00 C ATOM 272 CG PRO A 18 1.759 -14.495 -0.024 1.00 0.00 C ATOM 273 CD PRO A 18 1.887 -13.701 -1.333 1.00 0.00 C ATOM 0 HA PRO A 18 3.987 -12.671 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.586 -15.682 -0.083 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.316 -14.880 1.452 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.204 -15.422 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.233 -13.925 0.742 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.687 -14.337 -2.195 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.166 -12.884 -1.365 1.00 0.00 H new ATOM 281 N GLY A 19 6.176 -13.179 -1.170 1.00 0.00 N ATOM 282 CA GLY A 19 7.590 -13.228 -1.316 1.00 0.00 C ATOM 283 C GLY A 19 7.725 -11.800 -1.677 1.00 0.00 C ATOM 284 O GLY A 19 7.235 -11.392 -2.729 1.00 0.00 O ATOM 0 H GLY A 19 5.743 -12.534 -1.831 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.117 -13.501 -0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.928 -13.912 -2.095 1.00 0.00 H new ATOM 288 N SER A 20 8.291 -10.996 -0.755 1.00 0.00 N ATOM 289 CA SER A 20 8.141 -9.570 -0.631 1.00 0.00 C ATOM 290 C SER A 20 8.420 -8.790 -1.884 1.00 0.00 C ATOM 291 O SER A 20 7.751 -7.793 -2.167 1.00 0.00 O ATOM 292 CB SER A 20 9.105 -9.093 0.479 1.00 0.00 C ATOM 293 OG SER A 20 9.117 -10.052 1.540 1.00 0.00 O ATOM 0 H SER A 20 8.906 -11.374 -0.035 1.00 0.00 H new ATOM 0 HA SER A 20 7.093 -9.383 -0.399 1.00 0.00 H new ATOM 0 HB2 SER A 20 10.110 -8.968 0.075 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.790 -8.120 0.856 1.00 0.00 H new ATOM 0 HG SER A 20 9.729 -9.753 2.245 1.00 0.00 H new ATOM 299 N SER A 21 9.424 -9.253 -2.656 1.00 0.00 N ATOM 300 CA SER A 21 10.026 -8.617 -3.792 1.00 0.00 C ATOM 301 C SER A 21 9.090 -7.993 -4.791 1.00 0.00 C ATOM 302 O SER A 21 9.376 -6.903 -5.288 1.00 0.00 O ATOM 303 CB SER A 21 10.982 -9.604 -4.488 1.00 0.00 C ATOM 304 OG SER A 21 11.741 -10.280 -3.485 1.00 0.00 O ATOM 0 H SER A 21 9.853 -10.158 -2.465 1.00 0.00 H new ATOM 0 HA SER A 21 10.563 -7.763 -3.379 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.418 -10.321 -5.085 1.00 0.00 H new ATOM 0 HB3 SER A 21 11.645 -9.072 -5.171 1.00 0.00 H new ATOM 0 HG SER A 21 12.354 -10.914 -3.911 1.00 0.00 H new ATOM 310 N GLY A 22 7.936 -8.616 -5.110 1.00 0.00 N ATOM 311 CA GLY A 22 7.042 -8.053 -6.102 1.00 0.00 C ATOM 312 C GLY A 22 6.458 -6.743 -5.656 1.00 0.00 C ATOM 313 O GLY A 22 6.449 -5.760 -6.399 1.00 0.00 O ATOM 0 H GLY A 22 7.619 -9.492 -4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.583 -7.909 -7.037 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.236 -8.758 -6.305 1.00 0.00 H new ATOM 317 N CYS A 23 5.979 -6.695 -4.392 1.00 0.00 N ATOM 318 CA CYS A 23 5.321 -5.511 -3.905 1.00 0.00 C ATOM 319 C CYS A 23 6.341 -4.540 -3.404 1.00 0.00 C ATOM 320 O CYS A 23 6.108 -3.338 -3.437 1.00 0.00 O ATOM 321 CB CYS A 23 4.243 -5.770 -2.835 1.00 0.00 C ATOM 322 SG CYS A 23 2.819 -4.674 -3.084 1.00 0.00 S ATOM 0 H CYS A 23 6.045 -7.459 -3.719 1.00 0.00 H new ATOM 0 HA CYS A 23 4.781 -5.092 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.920 -6.810 -2.881 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.663 -5.610 -1.842 1.00 0.00 H new ATOM 327 N ASP A 24 7.531 -5.032 -2.990 1.00 0.00 N ATOM 328 CA ASP A 24 8.670 -4.191 -2.678 1.00 0.00 C ATOM 329 C ASP A 24 9.098 -3.421 -3.911 1.00 0.00 C ATOM 330 O ASP A 24 9.413 -2.236 -3.843 1.00 0.00 O ATOM 331 CB ASP A 24 9.870 -5.011 -2.129 1.00 0.00 C ATOM 332 CG ASP A 24 11.014 -4.109 -1.652 1.00 0.00 C ATOM 333 OD1 ASP A 24 10.747 -3.210 -0.810 1.00 0.00 O ATOM 334 OD2 ASP A 24 12.163 -4.303 -2.129 1.00 0.00 O ATOM 0 H ASP A 24 7.711 -6.029 -2.868 1.00 0.00 H new ATOM 0 HA ASP A 24 8.359 -3.497 -1.897 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.533 -5.637 -1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.237 -5.681 -2.907 1.00 0.00 H new ATOM 339 N THR A 25 9.066 -4.059 -5.093 1.00 0.00 N ATOM 340 CA THR A 25 9.362 -3.391 -6.344 1.00 0.00 C ATOM 341 C THR A 25 8.334 -2.304 -6.623 1.00 0.00 C ATOM 342 O THR A 25 8.691 -1.199 -7.029 1.00 0.00 O ATOM 343 CB THR A 25 9.411 -4.368 -7.502 1.00 0.00 C ATOM 344 OG1 THR A 25 10.294 -5.449 -7.206 1.00 0.00 O ATOM 345 CG2 THR A 25 9.924 -3.675 -8.781 1.00 0.00 C ATOM 0 H THR A 25 8.834 -5.047 -5.194 1.00 0.00 H new ATOM 0 HA THR A 25 10.348 -2.936 -6.247 1.00 0.00 H new ATOM 0 HB THR A 25 8.398 -4.739 -7.659 1.00 0.00 H new ATOM 0 HG1 THR A 25 9.789 -6.181 -6.795 1.00 0.00 H new ATOM 0 HG21 THR A 25 9.951 -4.395 -9.599 1.00 0.00 H new ATOM 0 HG22 THR A 25 9.257 -2.854 -9.042 1.00 0.00 H new ATOM 0 HG23 THR A 25 10.927 -3.286 -8.607 1.00 0.00 H new ATOM 353 N LEU A 26 7.029 -2.583 -6.370 1.00 0.00 N ATOM 354 CA LEU A 26 5.950 -1.623 -6.544 1.00 0.00 C ATOM 355 C LEU A 26 6.114 -0.462 -5.599 1.00 0.00 C ATOM 356 O LEU A 26 5.920 0.700 -5.955 1.00 0.00 O ATOM 357 CB LEU A 26 4.553 -2.237 -6.288 1.00 0.00 C ATOM 358 CG LEU A 26 4.130 -3.277 -7.350 1.00 0.00 C ATOM 359 CD1 LEU A 26 2.923 -4.102 -6.873 1.00 0.00 C ATOM 360 CD2 LEU A 26 3.840 -2.611 -8.709 1.00 0.00 C ATOM 0 H LEU A 26 6.712 -3.494 -6.037 1.00 0.00 H new ATOM 0 HA LEU A 26 6.009 -1.298 -7.583 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.548 -2.710 -5.306 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.813 -1.437 -6.260 1.00 0.00 H new ATOM 0 HG LEU A 26 4.969 -3.959 -7.488 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.649 -4.825 -7.642 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.183 -4.629 -5.955 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.080 -3.437 -6.683 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.545 -3.372 -9.432 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.033 -1.887 -8.595 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.736 -2.102 -9.063 1.00 0.00 H new ATOM 372 N CYS A 27 6.521 -0.772 -4.356 1.00 0.00 N ATOM 373 CA CYS A 27 6.829 0.183 -3.319 1.00 0.00 C ATOM 374 C CYS A 27 7.916 1.127 -3.773 1.00 0.00 C ATOM 375 O CYS A 27 7.771 2.346 -3.651 1.00 0.00 O ATOM 376 CB CYS A 27 7.274 -0.518 -2.010 1.00 0.00 C ATOM 377 SG CYS A 27 7.195 0.551 -0.553 1.00 0.00 S ATOM 0 H CYS A 27 6.644 -1.738 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 27 5.917 0.745 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.644 -1.392 -1.844 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.295 -0.879 -2.130 1.00 0.00 H new ATOM 382 N LYS A 28 9.009 0.577 -4.352 1.00 0.00 N ATOM 383 CA LYS A 28 10.153 1.364 -4.771 1.00 0.00 C ATOM 384 C LYS A 28 9.800 2.254 -5.931 1.00 0.00 C ATOM 385 O LYS A 28 10.208 3.413 -5.958 1.00 0.00 O ATOM 386 CB LYS A 28 11.374 0.526 -5.226 1.00 0.00 C ATOM 387 CG LYS A 28 12.089 -0.227 -4.089 1.00 0.00 C ATOM 388 CD LYS A 28 13.375 -0.943 -4.548 1.00 0.00 C ATOM 389 CE LYS A 28 13.137 -2.013 -5.627 1.00 0.00 C ATOM 390 NZ LYS A 28 14.404 -2.657 -6.050 1.00 0.00 N ATOM 0 H LYS A 28 9.106 -0.422 -4.534 1.00 0.00 H new ATOM 0 HA LYS A 28 10.423 1.929 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.045 -0.196 -5.973 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.090 1.186 -5.715 1.00 0.00 H new ATOM 0 HG2 LYS A 28 12.337 0.478 -3.295 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.405 -0.961 -3.662 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.075 -0.202 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.848 -1.410 -3.684 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.454 -2.771 -5.243 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.654 -1.557 -6.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 14.204 -3.372 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.046 -1.937 -6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 14.852 -3.114 -5.230 1.00 0.00 H new ATOM 404 N GLU A 29 9.039 1.743 -6.929 1.00 0.00 N ATOM 405 CA GLU A 29 8.755 2.528 -8.115 1.00 0.00 C ATOM 406 C GLU A 29 7.768 3.629 -7.837 1.00 0.00 C ATOM 407 O GLU A 29 7.752 4.629 -8.551 1.00 0.00 O ATOM 408 CB GLU A 29 8.270 1.731 -9.351 1.00 0.00 C ATOM 409 CG GLU A 29 6.927 1.007 -9.189 1.00 0.00 C ATOM 410 CD GLU A 29 6.561 0.330 -10.507 1.00 0.00 C ATOM 411 OE1 GLU A 29 6.239 1.068 -11.479 1.00 0.00 O ATOM 412 OE2 GLU A 29 6.605 -0.927 -10.560 1.00 0.00 O ATOM 0 H GLU A 29 8.627 0.810 -6.922 1.00 0.00 H new ATOM 0 HA GLU A 29 9.732 2.937 -8.373 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.193 2.416 -10.195 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.031 0.994 -9.607 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.993 0.267 -8.392 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.150 1.716 -8.902 1.00 0.00 H new ATOM 419 N LYS A 30 6.931 3.484 -6.781 1.00 0.00 N ATOM 420 CA LYS A 30 6.059 4.555 -6.359 1.00 0.00 C ATOM 421 C LYS A 30 6.869 5.506 -5.525 1.00 0.00 C ATOM 422 O LYS A 30 6.850 6.712 -5.760 1.00 0.00 O ATOM 423 CB LYS A 30 4.824 4.081 -5.559 1.00 0.00 C ATOM 424 CG LYS A 30 3.819 5.195 -5.176 1.00 0.00 C ATOM 425 CD LYS A 30 2.997 5.799 -6.339 1.00 0.00 C ATOM 426 CE LYS A 30 3.602 7.023 -7.055 1.00 0.00 C ATOM 427 NZ LYS A 30 3.867 8.139 -6.116 1.00 0.00 N ATOM 0 H LYS A 30 6.857 2.633 -6.223 1.00 0.00 H new ATOM 0 HA LYS A 30 5.663 5.032 -7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.299 3.326 -6.145 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.167 3.594 -4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.125 4.792 -4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.369 6.001 -4.690 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.834 5.018 -7.081 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.018 6.081 -5.952 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.531 6.734 -7.546 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.920 7.360 -7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.978 9.024 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.070 8.232 -5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.739 7.945 -5.583 1.00 0.00 H new ATOM 441 N GLY A 31 7.618 4.980 -4.538 1.00 0.00 N ATOM 442 CA GLY A 31 8.608 5.758 -3.840 1.00 0.00 C ATOM 443 C GLY A 31 8.391 5.652 -2.370 1.00 0.00 C ATOM 444 O GLY A 31 8.391 6.658 -1.662 1.00 0.00 O ATOM 0 H GLY A 31 7.541 4.014 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.607 5.405 -4.095 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.549 6.801 -4.151 1.00 0.00 H new ATOM 448 N GLY A 32 8.228 4.408 -1.870 1.00 0.00 N ATOM 449 CA GLY A 32 8.479 4.081 -0.492 1.00 0.00 C ATOM 450 C GLY A 32 9.795 3.395 -0.589 1.00 0.00 C ATOM 451 O GLY A 32 10.055 2.702 -1.572 1.00 0.00 O ATOM 0 H GLY A 32 7.917 3.615 -2.431 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.524 4.968 0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.707 3.433 -0.076 1.00 0.00 H new ATOM 455 N THR A 33 10.691 3.584 0.401 1.00 0.00 N ATOM 456 CA THR A 33 12.081 3.232 0.225 1.00 0.00 C ATOM 457 C THR A 33 12.267 1.738 0.295 1.00 0.00 C ATOM 458 O THR A 33 13.188 1.173 -0.296 1.00 0.00 O ATOM 459 CB THR A 33 12.957 3.938 1.245 1.00 0.00 C ATOM 460 OG1 THR A 33 12.378 3.872 2.548 1.00 0.00 O ATOM 461 CG2 THR A 33 13.064 5.423 0.842 1.00 0.00 C ATOM 0 H THR A 33 10.463 3.975 1.315 1.00 0.00 H new ATOM 0 HA THR A 33 12.390 3.565 -0.766 1.00 0.00 H new ATOM 0 HB THR A 33 13.934 3.455 1.266 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.960 4.332 3.188 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.690 5.951 1.562 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.508 5.500 -0.150 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.070 5.869 0.830 1.00 0.00 H new ATOM 469 N SER A 34 11.389 1.050 1.046 1.00 0.00 N ATOM 470 CA SER A 34 11.303 -0.374 1.034 1.00 0.00 C ATOM 471 C SER A 34 9.939 -0.540 1.599 1.00 0.00 C ATOM 472 O SER A 34 9.322 0.450 2.012 1.00 0.00 O ATOM 473 CB SER A 34 12.369 -1.087 1.889 1.00 0.00 C ATOM 474 OG SER A 34 13.631 -0.965 1.245 1.00 0.00 O ATOM 0 H SER A 34 10.723 1.496 1.677 1.00 0.00 H new ATOM 0 HA SER A 34 11.476 -0.815 0.052 1.00 0.00 H new ATOM 0 HB2 SER A 34 12.410 -0.647 2.885 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.110 -2.138 2.015 1.00 0.00 H new ATOM 0 HG SER A 34 13.562 -0.320 0.510 1.00 0.00 H new ATOM 480 N GLY A 35 9.437 -1.786 1.618 1.00 0.00 N ATOM 481 CA GLY A 35 8.098 -2.086 1.975 1.00 0.00 C ATOM 482 C GLY A 35 8.186 -3.561 1.962 1.00 0.00 C ATOM 483 O GLY A 35 9.285 -4.087 1.765 1.00 0.00 O ATOM 0 H GLY A 35 9.987 -2.610 1.375 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.823 -1.688 2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 35 7.373 -1.700 1.258 1.00 0.00 H new ATOM 487 N HIS A 36 7.065 -4.261 2.199 1.00 0.00 N ATOM 488 CA HIS A 36 7.065 -5.678 2.412 1.00 0.00 C ATOM 489 C HIS A 36 5.599 -5.959 2.397 1.00 0.00 C ATOM 490 O HIS A 36 4.822 -5.040 2.129 1.00 0.00 O ATOM 491 CB HIS A 36 7.736 -6.114 3.747 1.00 0.00 C ATOM 492 CG HIS A 36 7.382 -5.276 4.953 1.00 0.00 C ATOM 493 ND1 HIS A 36 6.214 -5.419 5.649 1.00 0.00 N ATOM 494 CD2 HIS A 36 8.087 -4.291 5.565 1.00 0.00 C ATOM 495 CE1 HIS A 36 6.214 -4.558 6.656 1.00 0.00 C ATOM 496 NE2 HIS A 36 7.339 -3.859 6.627 1.00 0.00 N ATOM 0 H HIS A 36 6.138 -3.837 2.244 1.00 0.00 H new ATOM 0 HA HIS A 36 7.647 -6.228 1.673 1.00 0.00 H new ATOM 0 HB2 HIS A 36 7.461 -7.149 3.951 1.00 0.00 H new ATOM 0 HB3 HIS A 36 8.818 -6.092 3.615 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.467 -6.078 5.430 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.056 -3.918 5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.424 -4.444 7.384 1.00 0.00 H new ATOM 505 N CYS A 37 5.165 -7.208 2.678 1.00 0.00 N ATOM 506 CA CYS A 37 3.763 -7.549 2.656 1.00 0.00 C ATOM 507 C CYS A 37 3.135 -7.119 3.939 1.00 0.00 C ATOM 508 O CYS A 37 3.806 -6.751 4.899 1.00 0.00 O ATOM 509 CB CYS A 37 3.496 -9.063 2.500 1.00 0.00 C ATOM 510 SG CYS A 37 4.232 -9.743 0.992 1.00 0.00 S ATOM 0 H CYS A 37 5.782 -7.983 2.921 1.00 0.00 H new ATOM 0 HA CYS A 37 3.340 -7.040 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.896 -9.591 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.421 -9.240 2.488 1.00 0.00 H new ATOM 515 N GLY A 38 1.799 -7.168 3.998 1.00 0.00 N ATOM 516 CA GLY A 38 1.111 -6.867 5.198 1.00 0.00 C ATOM 517 C GLY A 38 -0.170 -7.539 4.889 1.00 0.00 C ATOM 518 O GLY A 38 -0.424 -7.881 3.729 1.00 0.00 O ATOM 0 H GLY A 38 1.198 -7.417 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.601 -7.276 6.081 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.998 -5.796 5.364 1.00 0.00 H new ATOM 522 N PHE A 39 -0.996 -7.755 5.919 1.00 0.00 N ATOM 523 CA PHE A 39 -2.286 -8.339 5.794 1.00 0.00 C ATOM 524 C PHE A 39 -3.008 -7.392 6.692 1.00 0.00 C ATOM 525 O PHE A 39 -2.375 -6.782 7.563 1.00 0.00 O ATOM 526 CB PHE A 39 -2.355 -9.794 6.337 1.00 0.00 C ATOM 527 CG PHE A 39 -3.677 -10.422 5.995 1.00 0.00 C ATOM 528 CD1 PHE A 39 -3.925 -10.855 4.683 1.00 0.00 C ATOM 529 CD2 PHE A 39 -4.702 -10.522 6.950 1.00 0.00 C ATOM 530 CE1 PHE A 39 -5.185 -11.342 4.319 1.00 0.00 C ATOM 531 CE2 PHE A 39 -5.963 -11.009 6.589 1.00 0.00 C ATOM 532 CZ PHE A 39 -6.210 -11.414 5.271 1.00 0.00 C ATOM 0 H PHE A 39 -0.755 -7.512 6.880 1.00 0.00 H new ATOM 0 HA PHE A 39 -2.658 -8.447 4.775 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.544 -10.386 5.912 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -2.216 -9.792 7.418 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -3.135 -10.812 3.947 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.515 -10.221 7.970 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.367 -11.662 3.304 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -6.748 -11.073 7.328 1.00 0.00 H new ATOM 0 HZ PHE A 39 -7.186 -11.780 4.990 1.00 0.00 H new ATOM 542 N LYS A 40 -4.324 -7.237 6.483 1.00 0.00 N ATOM 543 CA LYS A 40 -5.201 -6.462 7.294 1.00 0.00 C ATOM 544 C LYS A 40 -6.476 -7.120 6.886 1.00 0.00 C ATOM 545 O LYS A 40 -6.441 -8.024 6.051 1.00 0.00 O ATOM 546 CB LYS A 40 -5.234 -4.943 6.984 1.00 0.00 C ATOM 547 CG LYS A 40 -5.471 -4.577 5.505 1.00 0.00 C ATOM 548 CD LYS A 40 -5.517 -3.064 5.215 1.00 0.00 C ATOM 549 CE LYS A 40 -6.885 -2.381 5.414 1.00 0.00 C ATOM 550 NZ LYS A 40 -7.354 -2.402 6.818 1.00 0.00 N ATOM 0 H LYS A 40 -4.803 -7.681 5.699 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.937 -6.456 8.352 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.019 -4.483 7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -4.289 -4.503 7.303 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.680 -5.025 4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.411 -5.024 5.180 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.789 -2.568 5.857 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.198 -2.901 4.186 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.819 -1.347 5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.625 -2.875 4.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -7.943 -1.564 7.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.915 -3.262 6.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.534 -2.394 7.458 1.00 0.00 H new ATOM 564 N VAL A 41 -7.621 -6.696 7.444 1.00 0.00 N ATOM 565 CA VAL A 41 -8.904 -7.228 7.100 1.00 0.00 C ATOM 566 C VAL A 41 -9.643 -5.937 7.000 1.00 0.00 C ATOM 567 O VAL A 41 -9.130 -4.906 7.441 1.00 0.00 O ATOM 568 CB VAL A 41 -9.557 -8.145 8.137 1.00 0.00 C ATOM 569 CG1 VAL A 41 -9.813 -9.507 7.454 1.00 0.00 C ATOM 570 CG2 VAL A 41 -8.655 -8.293 9.381 1.00 0.00 C ATOM 0 H VAL A 41 -7.658 -5.964 8.153 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.878 -7.882 6.228 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.499 -7.723 8.487 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.279 -10.189 8.165 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.474 -9.367 6.599 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.866 -9.928 7.115 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -9.138 -8.949 10.105 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.697 -8.721 9.087 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.492 -7.314 9.831 1.00 0.00 H new ATOM 580 N GLY A 42 -10.824 -5.966 6.359 1.00 0.00 N ATOM 581 CA GLY A 42 -11.578 -4.796 5.996 1.00 0.00 C ATOM 582 C GLY A 42 -11.584 -4.863 4.512 1.00 0.00 C ATOM 583 O GLY A 42 -12.619 -4.731 3.867 1.00 0.00 O ATOM 0 H GLY A 42 -11.276 -6.837 6.080 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -12.587 -4.820 6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.108 -3.882 6.359 1.00 0.00 H new ATOM 587 N HIS A 43 -10.387 -5.116 3.947 1.00 0.00 N ATOM 588 CA HIS A 43 -10.207 -5.422 2.557 1.00 0.00 C ATOM 589 C HIS A 43 -9.595 -6.796 2.552 1.00 0.00 C ATOM 590 O HIS A 43 -10.306 -7.776 2.359 1.00 0.00 O ATOM 591 CB HIS A 43 -9.320 -4.402 1.812 1.00 0.00 C ATOM 592 CG HIS A 43 -9.989 -3.061 1.618 1.00 0.00 C ATOM 593 ND1 HIS A 43 -11.159 -2.566 2.094 1.00 0.00 N flip ATOM 594 CD2 HIS A 43 -9.433 -2.086 0.838 1.00 0.00 C flip ATOM 595 CE1 HIS A 43 -11.296 -1.298 1.597 1.00 0.00 C flip ATOM 596 NE2 HIS A 43 -10.241 -1.036 0.840 1.00 0.00 N flip ATOM 0 H HIS A 43 -9.514 -5.107 4.475 1.00 0.00 H new ATOM 0 HA HIS A 43 -11.156 -5.378 2.022 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -8.393 -4.261 2.368 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -9.048 -4.809 0.838 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -8.494 -2.159 0.310 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -12.121 -0.628 1.789 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -10.077 -0.164 0.338 1.00 0.00 H new ATOM 605 N GLY A 44 -8.276 -6.945 2.793 1.00 0.00 N ATOM 606 CA GLY A 44 -7.683 -8.252 2.796 1.00 0.00 C ATOM 607 C GLY A 44 -6.231 -7.968 2.673 1.00 0.00 C ATOM 608 O GLY A 44 -5.789 -6.923 3.154 1.00 0.00 O ATOM 0 H GLY A 44 -7.631 -6.178 2.982 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.910 -8.795 3.713 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -8.046 -8.860 1.967 1.00 0.00 H new ATOM 612 N LEU A 45 -5.488 -8.880 1.989 1.00 0.00 N ATOM 613 CA LEU A 45 -4.055 -8.854 1.751 1.00 0.00 C ATOM 614 C LEU A 45 -3.724 -7.573 1.045 1.00 0.00 C ATOM 615 O LEU A 45 -4.426 -7.205 0.108 1.00 0.00 O ATOM 616 CB LEU A 45 -3.627 -10.056 0.858 1.00 0.00 C ATOM 617 CG LEU A 45 -2.119 -10.214 0.519 1.00 0.00 C ATOM 618 CD1 LEU A 45 -1.265 -10.755 1.685 1.00 0.00 C ATOM 619 CD2 LEU A 45 -1.942 -11.125 -0.712 1.00 0.00 C ATOM 0 H LEU A 45 -5.923 -9.701 1.569 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.525 -8.924 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.956 -10.971 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -4.175 -9.985 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.757 -9.208 0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.225 -10.836 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -1.333 -10.073 2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -1.632 -11.738 1.979 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.881 -11.228 -0.939 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.365 -12.107 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.455 -10.685 -1.567 1.00 0.00 H new ATOM 631 N ALA A 46 -2.679 -6.859 1.510 1.00 0.00 N ATOM 632 CA ALA A 46 -2.438 -5.491 1.158 1.00 0.00 C ATOM 633 C ALA A 46 -0.956 -5.458 1.020 1.00 0.00 C ATOM 634 O ALA A 46 -0.338 -6.518 1.116 1.00 0.00 O ATOM 635 CB ALA A 46 -2.906 -4.552 2.285 1.00 0.00 C ATOM 0 H ALA A 46 -1.983 -7.244 2.148 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.967 -5.165 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -2.715 -3.518 2.000 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -3.974 -4.690 2.454 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.361 -4.782 3.200 1.00 0.00 H new ATOM 641 N CYS A 47 -0.313 -4.280 0.819 1.00 0.00 N ATOM 642 CA CYS A 47 1.135 -4.287 0.930 1.00 0.00 C ATOM 643 C CYS A 47 1.411 -3.254 1.945 1.00 0.00 C ATOM 644 O CYS A 47 0.480 -2.557 2.340 1.00 0.00 O ATOM 645 CB CYS A 47 1.864 -3.938 -0.372 1.00 0.00 C ATOM 646 SG CYS A 47 1.581 -5.217 -1.600 1.00 0.00 S ATOM 0 H CYS A 47 -0.749 -3.385 0.596 1.00 0.00 H new ATOM 0 HA CYS A 47 1.492 -5.285 1.184 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.512 -2.977 -0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.933 -3.834 -0.183 1.00 0.00 H new ATOM 651 N TRP A 48 2.674 -3.127 2.398 1.00 0.00 N ATOM 652 CA TRP A 48 3.044 -2.163 3.396 1.00 0.00 C ATOM 653 C TRP A 48 4.222 -1.474 2.776 1.00 0.00 C ATOM 654 O TRP A 48 4.963 -2.097 2.016 1.00 0.00 O ATOM 655 CB TRP A 48 3.391 -2.827 4.762 1.00 0.00 C ATOM 656 CG TRP A 48 3.886 -1.878 5.840 1.00 0.00 C ATOM 657 CD1 TRP A 48 5.147 -1.372 5.951 1.00 0.00 C ATOM 658 CD2 TRP A 48 3.112 -1.265 6.888 1.00 0.00 C ATOM 659 NE1 TRP A 48 5.209 -0.463 6.968 1.00 0.00 N ATOM 660 CE2 TRP A 48 3.979 -0.380 7.569 1.00 0.00 C ATOM 661 CE3 TRP A 48 1.779 -1.394 7.267 1.00 0.00 C ATOM 662 CZ2 TRP A 48 3.530 0.385 8.636 1.00 0.00 C ATOM 663 CZ3 TRP A 48 1.331 -0.624 8.351 1.00 0.00 C ATOM 664 CH2 TRP A 48 2.192 0.252 9.026 1.00 0.00 C ATOM 0 H TRP A 48 3.450 -3.701 2.068 1.00 0.00 H new ATOM 0 HA TRP A 48 2.235 -1.476 3.646 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.504 -3.340 5.133 1.00 0.00 H new ATOM 0 HB3 TRP A 48 4.153 -3.588 4.594 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.980 -1.651 5.323 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.037 0.069 7.237 1.00 0.00 H new ATOM 0 HE3 TRP A 48 1.112 -2.064 6.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.194 1.064 9.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 0.303 -0.708 8.671 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.819 0.832 9.857 1.00 0.00 H new ATOM 675 N CYS A 49 4.402 -0.168 3.075 1.00 0.00 N ATOM 676 CA CYS A 49 5.512 0.614 2.599 1.00 0.00 C ATOM 677 C CYS A 49 5.870 1.532 3.720 1.00 0.00 C ATOM 678 O CYS A 49 4.989 1.978 4.458 1.00 0.00 O ATOM 679 CB CYS A 49 5.167 1.513 1.396 1.00 0.00 C ATOM 680 SG CYS A 49 5.210 0.636 -0.180 1.00 0.00 S ATOM 0 H CYS A 49 3.758 0.359 3.664 1.00 0.00 H new ATOM 0 HA CYS A 49 6.301 -0.070 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 49 4.174 1.938 1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.869 2.346 1.360 1.00 0.00 H new ATOM 685 N ASN A 50 7.181 1.848 3.844 1.00 0.00 N ATOM 686 CA ASN A 50 7.670 2.822 4.788 1.00 0.00 C ATOM 687 C ASN A 50 8.219 3.923 3.942 1.00 0.00 C ATOM 688 O ASN A 50 8.793 3.663 2.884 1.00 0.00 O ATOM 689 CB ASN A 50 8.847 2.352 5.695 1.00 0.00 C ATOM 690 CG ASN A 50 8.325 1.711 6.982 1.00 0.00 C ATOM 691 OD1 ASN A 50 7.158 1.326 7.090 1.00 0.00 O ATOM 692 ND2 ASN A 50 9.213 1.605 8.012 1.00 0.00 N ATOM 0 H ASN A 50 7.915 1.420 3.279 1.00 0.00 H new ATOM 0 HA ASN A 50 6.848 3.073 5.458 1.00 0.00 H new ATOM 0 HB2 ASN A 50 9.465 1.636 5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 50 9.484 3.202 5.940 1.00 0.00 H new ATOM 0 HD21 ASN A 50 8.918 1.199 8.900 1.00 0.00 H new ATOM 0 HD22 ASN A 50 10.172 1.932 7.894 1.00 0.00 H new ATOM 699 N ALA A 51 8.073 5.174 4.437 1.00 0.00 N ATOM 700 CA ALA A 51 8.636 6.384 3.893 1.00 0.00 C ATOM 701 C ALA A 51 8.001 6.731 2.581 1.00 0.00 C ATOM 702 O ALA A 51 8.693 6.912 1.583 1.00 0.00 O ATOM 703 CB ALA A 51 10.173 6.390 3.765 1.00 0.00 C ATOM 0 H ALA A 51 7.522 5.352 5.277 1.00 0.00 H new ATOM 0 HA ALA A 51 8.405 7.152 4.631 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.500 7.342 3.346 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.621 6.254 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.487 5.578 3.108 1.00 0.00 H new ATOM 709 N LEU A 52 6.659 6.851 2.571 1.00 0.00 N ATOM 710 CA LEU A 52 5.933 7.249 1.389 1.00 0.00 C ATOM 711 C LEU A 52 5.642 8.708 1.591 1.00 0.00 C ATOM 712 O LEU A 52 5.280 9.066 2.710 1.00 0.00 O ATOM 713 CB LEU A 52 4.563 6.547 1.218 1.00 0.00 C ATOM 714 CG LEU A 52 4.639 5.122 0.627 1.00 0.00 C ATOM 715 CD1 LEU A 52 3.286 4.415 0.781 1.00 0.00 C ATOM 716 CD2 LEU A 52 5.065 5.110 -0.853 1.00 0.00 C ATOM 0 H LEU A 52 6.069 6.673 3.384 1.00 0.00 H new ATOM 0 HA LEU A 52 6.531 6.997 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.071 6.497 2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.933 7.160 0.573 1.00 0.00 H new ATOM 0 HG LEU A 52 5.407 4.589 1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.350 3.411 0.361 1.00 0.00 H new ATOM 0 HD12 LEU A 52 3.027 4.351 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 52 2.518 4.980 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.101 4.082 -1.213 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.345 5.676 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.051 5.563 -0.951 1.00 0.00 H new ATOM 728 N PRO A 53 5.754 9.583 0.590 1.00 0.00 N ATOM 729 CA PRO A 53 5.383 10.980 0.731 1.00 0.00 C ATOM 730 C PRO A 53 3.901 11.146 0.940 1.00 0.00 C ATOM 731 O PRO A 53 3.137 10.210 0.713 1.00 0.00 O ATOM 732 CB PRO A 53 5.793 11.609 -0.609 1.00 0.00 C ATOM 733 CG PRO A 53 6.977 10.760 -1.068 1.00 0.00 C ATOM 734 CD PRO A 53 6.557 9.360 -0.617 1.00 0.00 C ATOM 0 HA PRO A 53 5.863 11.440 1.595 1.00 0.00 H new ATOM 0 HB2 PRO A 53 4.977 11.579 -1.331 1.00 0.00 H new ATOM 0 HB3 PRO A 53 6.074 12.655 -0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 53 7.124 10.814 -2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.911 11.076 -0.602 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.979 8.852 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.425 8.735 -0.406 1.00 0.00 H new ATOM 742 N ASP A 54 3.477 12.346 1.369 1.00 0.00 N ATOM 743 CA ASP A 54 2.130 12.595 1.824 1.00 0.00 C ATOM 744 C ASP A 54 1.147 12.641 0.692 1.00 0.00 C ATOM 745 O ASP A 54 -0.057 12.487 0.888 1.00 0.00 O ATOM 746 CB ASP A 54 2.037 13.958 2.533 1.00 0.00 C ATOM 747 CG ASP A 54 2.961 13.956 3.753 1.00 0.00 C ATOM 748 OD1 ASP A 54 2.718 13.142 4.684 1.00 0.00 O ATOM 749 OD2 ASP A 54 3.931 14.762 3.757 1.00 0.00 O ATOM 0 H ASP A 54 4.079 13.169 1.404 1.00 0.00 H new ATOM 0 HA ASP A 54 1.890 11.773 2.498 1.00 0.00 H new ATOM 0 HB2 ASP A 54 2.321 14.757 1.848 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.009 14.152 2.841 1.00 0.00 H new ATOM 754 N ASN A 55 1.645 12.849 -0.541 1.00 0.00 N ATOM 755 CA ASN A 55 0.841 12.927 -1.734 1.00 0.00 C ATOM 756 C ASN A 55 0.738 11.564 -2.368 1.00 0.00 C ATOM 757 O ASN A 55 0.381 11.452 -3.540 1.00 0.00 O ATOM 758 CB ASN A 55 1.390 13.950 -2.775 1.00 0.00 C ATOM 759 CG ASN A 55 2.812 13.603 -3.254 1.00 0.00 C ATOM 760 OD1 ASN A 55 3.689 13.315 -2.429 1.00 0.00 O ATOM 761 ND2 ASN A 55 3.040 13.632 -4.596 1.00 0.00 N ATOM 0 H ASN A 55 2.642 12.968 -0.719 1.00 0.00 H new ATOM 0 HA ASN A 55 -0.144 13.281 -1.429 1.00 0.00 H new ATOM 0 HB2 ASN A 55 0.720 13.984 -3.634 1.00 0.00 H new ATOM 0 HB3 ASN A 55 1.393 14.946 -2.333 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.966 13.410 -4.961 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.284 13.875 -5.237 1.00 0.00 H new ATOM 768 N VAL A 56 1.027 10.492 -1.602 1.00 0.00 N ATOM 769 CA VAL A 56 0.725 9.145 -1.990 1.00 0.00 C ATOM 770 C VAL A 56 -0.437 8.856 -1.093 1.00 0.00 C ATOM 771 O VAL A 56 -0.387 9.169 0.094 1.00 0.00 O ATOM 772 CB VAL A 56 1.861 8.160 -1.735 1.00 0.00 C ATOM 773 CG1 VAL A 56 1.550 6.826 -2.448 1.00 0.00 C ATOM 774 CG2 VAL A 56 3.180 8.803 -2.222 1.00 0.00 C ATOM 0 H VAL A 56 1.481 10.564 -0.692 1.00 0.00 H new ATOM 0 HA VAL A 56 0.541 9.042 -3.059 1.00 0.00 H new ATOM 0 HB VAL A 56 1.966 7.937 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.360 6.120 -2.268 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.618 6.415 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.452 7.000 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.006 8.114 -2.048 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.107 9.021 -3.287 1.00 0.00 H new ATOM 0 HG23 VAL A 56 3.358 9.728 -1.674 1.00 0.00 H new ATOM 784 N GLY A 57 -1.527 8.271 -1.622 1.00 0.00 N ATOM 785 CA GLY A 57 -2.709 8.021 -0.846 1.00 0.00 C ATOM 786 C GLY A 57 -2.812 6.546 -0.890 1.00 0.00 C ATOM 787 O GLY A 57 -2.385 5.917 -1.858 1.00 0.00 O ATOM 0 H GLY A 57 -1.592 7.968 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -2.611 8.391 0.175 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -3.587 8.503 -1.277 1.00 0.00 H new ATOM 791 N ILE A 58 -3.314 5.965 0.203 1.00 0.00 N ATOM 792 CA ILE A 58 -3.051 4.605 0.547 1.00 0.00 C ATOM 793 C ILE A 58 -4.400 4.090 0.952 1.00 0.00 C ATOM 794 O ILE A 58 -5.410 4.457 0.343 1.00 0.00 O ATOM 795 CB ILE A 58 -1.963 4.535 1.618 1.00 0.00 C ATOM 796 CG1 ILE A 58 -2.228 5.465 2.826 1.00 0.00 C ATOM 797 CG2 ILE A 58 -0.598 4.868 0.959 1.00 0.00 C ATOM 798 CD1 ILE A 58 -1.295 5.161 3.997 1.00 0.00 C ATOM 0 H ILE A 58 -3.918 6.449 0.867 1.00 0.00 H new ATOM 0 HA ILE A 58 -2.643 3.987 -0.253 1.00 0.00 H new ATOM 0 HB ILE A 58 -1.959 3.523 2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -2.099 6.503 2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -3.263 5.354 3.149 1.00 0.00 H new ATOM 0 HG21 ILE A 58 0.190 4.822 1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.389 4.146 0.170 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -0.635 5.870 0.533 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.516 5.837 4.823 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -1.442 4.131 4.322 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -0.260 5.298 3.683 1.00 0.00 H new ATOM 810 N ILE A 59 -4.469 3.234 2.000 1.00 0.00 N ATOM 811 CA ILE A 59 -5.746 2.887 2.585 1.00 0.00 C ATOM 812 C ILE A 59 -6.095 4.083 3.435 1.00 0.00 C ATOM 813 O ILE A 59 -5.322 4.508 4.293 1.00 0.00 O ATOM 814 CB ILE A 59 -5.864 1.587 3.386 1.00 0.00 C ATOM 815 CG1 ILE A 59 -4.628 0.665 3.322 1.00 0.00 C ATOM 816 CG2 ILE A 59 -7.141 0.858 2.916 1.00 0.00 C ATOM 817 CD1 ILE A 59 -4.300 0.057 1.957 1.00 0.00 C ATOM 0 H ILE A 59 -3.662 2.789 2.436 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.433 2.667 1.768 1.00 0.00 H new ATOM 0 HB ILE A 59 -5.926 1.855 4.441 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -3.761 1.233 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.772 -0.149 4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.253 -0.074 3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.009 1.493 3.095 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.064 0.640 1.851 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.412 -0.570 2.042 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.140 -0.548 1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -4.113 0.855 1.239 1.00 0.00 H new ATOM 829 N VAL A 60 -7.245 4.688 3.107 1.00 0.00 N ATOM 830 CA VAL A 60 -7.654 6.007 3.509 1.00 0.00 C ATOM 831 C VAL A 60 -8.625 5.805 4.648 1.00 0.00 C ATOM 832 O VAL A 60 -8.690 6.597 5.585 1.00 0.00 O ATOM 833 CB VAL A 60 -8.233 6.742 2.282 1.00 0.00 C ATOM 834 CG1 VAL A 60 -9.739 7.075 2.351 1.00 0.00 C ATOM 835 CG2 VAL A 60 -7.407 8.006 2.001 1.00 0.00 C ATOM 0 H VAL A 60 -7.942 4.229 2.520 1.00 0.00 H new ATOM 0 HA VAL A 60 -6.842 6.642 3.864 1.00 0.00 H new ATOM 0 HB VAL A 60 -8.155 6.035 1.456 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -10.040 7.590 1.439 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -10.311 6.153 2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -9.931 7.718 3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -7.818 8.524 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -7.444 8.665 2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -6.372 7.727 1.801 1.00 0.00 H new