USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 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 20 HIS : no HD1:sc= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.492 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 167:sc= -0.645 (180deg=-0.854) USER MOD Single : A 34 LYS NZ :NH3+ 158:sc= 1.25 (180deg=1.15) USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0637) USER MOD Single : A 37 GLN : amide:sc= 0.25 K(o=0.25,f=-7.4!) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 45 GLN : amide:sc= -1.02 K(o=-1,f=-3.9!) USER MOD Single : A 47 LYS NZ :NH3+ 176:sc= 1.29 (180deg=1.16) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -1.16 K(o=-1.2,f=0.22) USER MOD Single : A 61 MET CE :methyl -156:sc= -0.0983 (180deg=-0.734) USER MOD Single : A 67 CYS SG : rot 72:sc= 1.19 USER MOD Single : A 69 HIS : no HD1:sc= -0.435 X(o=-0.44,f=-0.024) USER MOD Single : A 75 ASN : amide:sc= -0.018 K(o=-0.018,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.069 -8.887 5.700 1.00 0.00 N ATOM 9 CA ILE A 13 0.723 -7.823 6.626 1.00 0.00 C ATOM 10 C ILE A 13 -0.508 -7.062 6.157 1.00 0.00 C ATOM 11 O ILE A 13 -0.768 -6.948 4.956 1.00 0.00 O ATOM 12 CB ILE A 13 1.874 -6.818 6.811 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.221 -6.158 5.478 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.098 -7.492 7.410 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.279 -5.092 5.599 1.00 0.00 C ATOM 0 HA ILE A 13 0.519 -8.309 7.580 1.00 0.00 H new ATOM 0 HB ILE A 13 1.544 -6.047 7.507 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.563 -6.922 4.780 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.319 -5.718 5.052 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.895 -6.758 7.530 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.843 -7.912 8.383 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.435 -8.289 6.748 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.478 -4.664 4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.931 -4.309 6.272 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.194 -5.531 5.996 1.00 0.00 H new ATOM 27 N ASP A 14 -1.249 -6.544 7.117 1.00 0.00 N ATOM 28 CA ASP A 14 -2.416 -5.723 6.844 1.00 0.00 C ATOM 29 C ASP A 14 -2.088 -4.268 7.149 1.00 0.00 C ATOM 30 O ASP A 14 -2.001 -3.871 8.311 1.00 0.00 O ATOM 31 CB ASP A 14 -3.606 -6.196 7.687 1.00 0.00 C ATOM 32 CG ASP A 14 -4.173 -7.524 7.214 1.00 0.00 C ATOM 33 OD1 ASP A 14 -3.535 -8.569 7.454 1.00 0.00 O ATOM 34 OD2 ASP A 14 -5.271 -7.530 6.616 1.00 0.00 O ATOM 0 H ASP A 14 -1.060 -6.680 8.110 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.688 -5.815 5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.294 -6.289 8.727 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.390 -5.440 7.656 1.00 0.00 H new ATOM 39 N VAL A 15 -1.896 -3.478 6.103 1.00 0.00 N ATOM 40 CA VAL A 15 -1.433 -2.101 6.257 1.00 0.00 C ATOM 41 C VAL A 15 -2.547 -1.086 6.029 1.00 0.00 C ATOM 42 O VAL A 15 -3.279 -1.164 5.048 1.00 0.00 O ATOM 43 CB VAL A 15 -0.265 -1.780 5.303 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.063 -1.880 6.036 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.268 -2.707 4.101 1.00 0.00 C ATOM 0 H VAL A 15 -2.053 -3.764 5.137 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.090 -2.020 7.289 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.397 -0.759 4.946 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.877 -1.650 5.348 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.076 -1.170 6.863 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.190 -2.891 6.423 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.567 -2.457 3.446 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.169 -3.739 4.437 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.204 -2.592 3.555 1.00 0.00 H new ATOM 55 N PRO A 16 -2.675 -0.116 6.944 1.00 0.00 N ATOM 56 CA PRO A 16 -3.671 0.953 6.848 1.00 0.00 C ATOM 57 C PRO A 16 -3.320 1.973 5.767 1.00 0.00 C ATOM 58 O PRO A 16 -2.330 2.698 5.878 1.00 0.00 O ATOM 59 CB PRO A 16 -3.649 1.616 8.234 1.00 0.00 C ATOM 60 CG PRO A 16 -2.767 0.760 9.085 1.00 0.00 C ATOM 61 CD PRO A 16 -1.858 0.019 8.151 1.00 0.00 C ATOM 0 HA PRO A 16 -4.650 0.562 6.573 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.264 2.634 8.174 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.653 1.679 8.653 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.192 1.369 9.783 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.359 0.066 9.681 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.939 0.572 7.958 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.568 -0.951 8.554 1.00 0.00 H new ATOM 69 N VAL A 17 -4.127 2.014 4.722 1.00 0.00 N ATOM 70 CA VAL A 17 -3.925 2.951 3.634 1.00 0.00 C ATOM 71 C VAL A 17 -5.157 3.852 3.467 1.00 0.00 C ATOM 72 O VAL A 17 -6.215 3.412 3.018 1.00 0.00 O ATOM 73 CB VAL A 17 -3.594 2.218 2.306 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.685 1.230 1.924 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.353 3.215 1.182 1.00 0.00 C ATOM 0 H VAL A 17 -4.935 1.403 4.605 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.068 3.576 3.885 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.677 1.651 2.466 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.418 0.737 0.989 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.792 0.483 2.711 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.629 1.761 1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.123 2.678 0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.247 3.820 1.035 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.516 3.862 1.443 1.00 0.00 H new ATOM 85 N PRO A 18 -5.030 5.126 3.863 1.00 0.00 N ATOM 86 CA PRO A 18 -6.114 6.115 3.775 1.00 0.00 C ATOM 87 C PRO A 18 -6.780 6.126 2.404 1.00 0.00 C ATOM 88 O PRO A 18 -6.102 6.148 1.380 1.00 0.00 O ATOM 89 CB PRO A 18 -5.392 7.437 4.011 1.00 0.00 C ATOM 90 CG PRO A 18 -4.213 7.085 4.849 1.00 0.00 C ATOM 91 CD PRO A 18 -3.802 5.701 4.431 1.00 0.00 C ATOM 0 HA PRO A 18 -6.915 5.906 4.484 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.086 7.893 3.070 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.037 8.155 4.518 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.401 7.795 4.696 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.466 7.113 5.909 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.996 5.728 3.697 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.442 5.118 5.279 1.00 0.00 H new ATOM 99 N ARG A 19 -8.110 6.128 2.399 1.00 0.00 N ATOM 100 CA ARG A 19 -8.883 6.057 1.163 1.00 0.00 C ATOM 101 C ARG A 19 -8.631 7.266 0.271 1.00 0.00 C ATOM 102 O ARG A 19 -8.740 7.173 -0.951 1.00 0.00 O ATOM 103 CB ARG A 19 -10.377 5.926 1.467 1.00 0.00 C ATOM 104 CG ARG A 19 -10.737 4.603 2.122 1.00 0.00 C ATOM 105 CD ARG A 19 -12.236 4.444 2.303 1.00 0.00 C ATOM 106 NE ARG A 19 -12.780 5.379 3.285 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.613 5.024 4.267 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.978 3.755 4.416 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.079 5.937 5.110 1.00 0.00 N ATOM 0 H ARG A 19 -8.679 6.178 3.244 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.553 5.169 0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.682 6.743 2.121 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.941 6.031 0.540 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.357 3.783 1.513 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.246 4.534 3.093 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.733 4.597 1.345 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.455 3.423 2.617 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.508 6.360 3.217 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.622 3.044 3.778 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.614 3.492 5.169 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.801 6.913 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.715 5.662 5.859 1.00 0.00 H new ATOM 123 N HIS A 20 -8.293 8.395 0.880 1.00 0.00 N ATOM 124 CA HIS A 20 -7.934 9.592 0.123 1.00 0.00 C ATOM 125 C HIS A 20 -6.549 9.431 -0.493 1.00 0.00 C ATOM 126 O HIS A 20 -6.273 9.937 -1.581 1.00 0.00 O ATOM 127 CB HIS A 20 -7.976 10.838 1.017 1.00 0.00 C ATOM 128 CG HIS A 20 -9.361 11.262 1.411 1.00 0.00 C ATOM 129 ND1 HIS A 20 -9.681 12.561 1.732 1.00 0.00 N ATOM 130 CD2 HIS A 20 -10.509 10.555 1.539 1.00 0.00 C ATOM 131 CE1 HIS A 20 -10.959 12.636 2.043 1.00 0.00 C ATOM 132 NE2 HIS A 20 -11.487 11.432 1.933 1.00 0.00 N ATOM 0 H HIS A 20 -8.259 8.509 1.893 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.663 9.721 -0.677 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.396 10.644 1.919 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.489 11.663 0.496 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.632 9.496 1.363 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.485 13.532 2.338 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -12.462 11.193 2.112 1.00 0.00 H new ATOM 141 N SER A 21 -5.689 8.701 0.200 1.00 0.00 N ATOM 142 CA SER A 21 -4.339 8.449 -0.278 1.00 0.00 C ATOM 143 C SER A 21 -4.340 7.330 -1.321 1.00 0.00 C ATOM 144 O SER A 21 -3.449 7.258 -2.167 1.00 0.00 O ATOM 145 CB SER A 21 -3.437 8.082 0.899 1.00 0.00 C ATOM 146 OG SER A 21 -3.465 9.092 1.892 1.00 0.00 O ATOM 0 H SER A 21 -5.904 8.271 1.100 1.00 0.00 H new ATOM 0 HA SER A 21 -3.956 9.353 -0.751 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.761 7.134 1.329 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.415 7.940 0.548 1.00 0.00 H new ATOM 0 HG SER A 21 -2.882 8.835 2.637 1.00 0.00 H new ATOM 152 N VAL A 22 -5.359 6.474 -1.258 1.00 0.00 N ATOM 153 CA VAL A 22 -5.513 5.363 -2.199 1.00 0.00 C ATOM 154 C VAL A 22 -5.505 5.859 -3.645 1.00 0.00 C ATOM 155 O VAL A 22 -4.964 5.200 -4.534 1.00 0.00 O ATOM 156 CB VAL A 22 -6.812 4.569 -1.911 1.00 0.00 C ATOM 157 CG1 VAL A 22 -7.103 3.550 -3.000 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.708 3.872 -0.569 1.00 0.00 C ATOM 0 H VAL A 22 -6.098 6.529 -0.557 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.662 4.696 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.637 5.281 -1.891 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.022 3.014 -2.761 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.219 4.062 -3.955 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.277 2.842 -3.066 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.626 3.317 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.863 3.184 -0.581 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.560 4.614 0.216 1.00 0.00 H new ATOM 168 N GLY A 23 -6.071 7.044 -3.865 1.00 0.00 N ATOM 169 CA GLY A 23 -6.092 7.630 -5.195 1.00 0.00 C ATOM 170 C GLY A 23 -4.695 7.852 -5.753 1.00 0.00 C ATOM 171 O GLY A 23 -4.494 7.836 -6.967 1.00 0.00 O ATOM 0 H GLY A 23 -6.517 7.610 -3.143 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.649 6.978 -5.868 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.622 8.582 -5.161 1.00 0.00 H new ATOM 175 N VAL A 24 -3.728 8.056 -4.867 1.00 0.00 N ATOM 176 CA VAL A 24 -2.342 8.263 -5.271 1.00 0.00 C ATOM 177 C VAL A 24 -1.603 6.928 -5.357 1.00 0.00 C ATOM 178 O VAL A 24 -0.767 6.724 -6.238 1.00 0.00 O ATOM 179 CB VAL A 24 -1.602 9.192 -4.284 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.188 9.489 -4.764 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.381 10.482 -4.081 1.00 0.00 C ATOM 0 H VAL A 24 -3.879 8.083 -3.859 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.356 8.736 -6.253 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.529 8.677 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.309 10.145 -4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.370 8.557 -4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.229 9.978 -5.737 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.845 11.125 -3.383 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.490 10.995 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.367 10.252 -3.678 1.00 0.00 H new ATOM 191 N VAL A 25 -1.927 6.019 -4.436 1.00 0.00 N ATOM 192 CA VAL A 25 -1.281 4.710 -4.383 1.00 0.00 C ATOM 193 C VAL A 25 -1.668 3.871 -5.597 1.00 0.00 C ATOM 194 O VAL A 25 -0.837 3.169 -6.171 1.00 0.00 O ATOM 195 CB VAL A 25 -1.660 3.939 -3.096 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.876 2.638 -2.992 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.427 4.801 -1.865 1.00 0.00 C ATOM 0 H VAL A 25 -2.634 6.167 -3.716 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.205 4.884 -4.383 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.721 3.694 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.160 2.114 -2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.097 2.010 -3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.191 2.857 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.700 4.240 -0.971 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.375 5.081 -1.811 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.039 5.701 -1.930 1.00 0.00 H new ATOM 207 N ILE A 26 -2.933 3.950 -5.977 1.00 0.00 N ATOM 208 CA ILE A 26 -3.431 3.203 -7.119 1.00 0.00 C ATOM 209 C ILE A 26 -3.121 3.933 -8.422 1.00 0.00 C ATOM 210 O ILE A 26 -2.620 3.341 -9.376 1.00 0.00 O ATOM 211 CB ILE A 26 -4.955 2.955 -7.011 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.278 2.122 -5.760 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.485 2.268 -8.262 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.574 0.780 -5.720 1.00 0.00 C ATOM 0 H ILE A 26 -3.634 4.525 -5.510 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.923 2.239 -7.121 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.450 3.922 -6.921 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.002 2.693 -4.873 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.355 1.959 -5.712 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.558 2.105 -8.161 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.294 2.897 -9.131 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.983 1.309 -8.391 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.851 0.251 -4.808 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.868 0.189 -6.587 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.495 0.934 -5.736 1.00 0.00 H new ATOM 226 N GLY A 27 -3.391 5.226 -8.452 1.00 0.00 N ATOM 227 CA GLY A 27 -3.211 5.976 -9.672 1.00 0.00 C ATOM 228 C GLY A 27 -4.436 5.878 -10.556 1.00 0.00 C ATOM 229 O GLY A 27 -5.524 6.294 -10.157 1.00 0.00 O ATOM 0 H GLY A 27 -3.730 5.767 -7.657 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.012 7.021 -9.434 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.340 5.600 -10.209 1.00 0.00 H new ATOM 233 N ARG A 28 -4.267 5.329 -11.750 1.00 0.00 N ATOM 234 CA ARG A 28 -5.398 5.063 -12.629 1.00 0.00 C ATOM 235 C ARG A 28 -5.823 3.602 -12.508 1.00 0.00 C ATOM 236 O ARG A 28 -6.807 3.288 -11.841 1.00 0.00 O ATOM 237 CB ARG A 28 -5.051 5.402 -14.080 1.00 0.00 C ATOM 238 CG ARG A 28 -6.206 5.193 -15.049 1.00 0.00 C ATOM 239 CD ARG A 28 -5.865 5.707 -16.436 1.00 0.00 C ATOM 240 NE ARG A 28 -5.569 7.138 -16.423 1.00 0.00 N ATOM 241 CZ ARG A 28 -5.088 7.816 -17.465 1.00 0.00 C ATOM 242 NH1 ARG A 28 -4.797 7.190 -18.600 1.00 0.00 N ATOM 243 NH2 ARG A 28 -4.869 9.119 -17.360 1.00 0.00 N ATOM 0 H ARG A 28 -3.361 5.059 -12.132 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.230 5.698 -12.324 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.727 6.441 -14.134 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.208 4.788 -14.396 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.451 4.132 -15.102 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.093 5.706 -14.677 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.006 5.161 -16.826 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.699 5.514 -17.111 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.742 7.652 -15.559 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.941 6.183 -18.679 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.429 7.716 -19.393 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.068 9.601 -16.483 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.501 9.640 -18.156 1.00 0.00 H new ATOM 257 N SER A 29 -5.077 2.710 -13.145 1.00 0.00 N ATOM 258 CA SER A 29 -5.337 1.282 -13.032 1.00 0.00 C ATOM 259 C SER A 29 -4.696 0.749 -11.756 1.00 0.00 C ATOM 260 O SER A 29 -5.352 0.148 -10.903 1.00 0.00 O ATOM 261 CB SER A 29 -4.771 0.551 -14.248 1.00 0.00 C ATOM 262 OG SER A 29 -5.270 1.101 -15.456 1.00 0.00 O ATOM 0 H SER A 29 -4.288 2.950 -13.745 1.00 0.00 H new ATOM 0 HA SER A 29 -6.413 1.113 -12.991 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.683 0.614 -14.239 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.030 -0.506 -14.193 1.00 0.00 H new ATOM 0 HG SER A 29 -4.890 0.616 -16.218 1.00 0.00 H new ATOM 268 N GLY A 30 -3.403 0.983 -11.644 1.00 0.00 N ATOM 269 CA GLY A 30 -2.667 0.621 -10.458 1.00 0.00 C ATOM 270 C GLY A 30 -1.201 0.898 -10.658 1.00 0.00 C ATOM 271 O GLY A 30 -0.354 0.219 -10.104 1.00 0.00 O ATOM 0 H GLY A 30 -2.840 1.427 -12.370 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.039 1.185 -9.603 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.819 -0.435 -10.234 1.00 0.00 H new ATOM 275 N GLU A 31 -0.922 1.932 -11.440 1.00 0.00 N ATOM 276 CA GLU A 31 0.414 2.183 -11.967 1.00 0.00 C ATOM 277 C GLU A 31 1.444 2.318 -10.852 1.00 0.00 C ATOM 278 O GLU A 31 2.513 1.707 -10.905 1.00 0.00 O ATOM 279 CB GLU A 31 0.395 3.442 -12.835 1.00 0.00 C ATOM 280 CG GLU A 31 -0.807 3.516 -13.772 1.00 0.00 C ATOM 281 CD GLU A 31 -0.989 2.260 -14.605 1.00 0.00 C ATOM 282 OE1 GLU A 31 -0.390 2.173 -15.695 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.742 1.357 -14.172 1.00 0.00 O ATOM 0 H GLU A 31 -1.616 2.622 -11.728 1.00 0.00 H new ATOM 0 HA GLU A 31 0.707 1.327 -12.575 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.397 4.320 -12.189 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.310 3.480 -13.426 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.709 3.689 -13.184 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.690 4.372 -14.436 1.00 0.00 H new ATOM 290 N MET A 32 1.114 3.113 -9.843 1.00 0.00 N ATOM 291 CA MET A 32 2.003 3.306 -8.705 1.00 0.00 C ATOM 292 C MET A 32 2.152 2.017 -7.900 1.00 0.00 C ATOM 293 O MET A 32 3.265 1.622 -7.551 1.00 0.00 O ATOM 294 CB MET A 32 1.490 4.439 -7.810 1.00 0.00 C ATOM 295 CG MET A 32 2.316 4.643 -6.547 1.00 0.00 C ATOM 296 SD MET A 32 4.033 5.067 -6.899 1.00 0.00 S ATOM 297 CE MET A 32 4.695 5.202 -5.241 1.00 0.00 C ATOM 0 H MET A 32 0.239 3.634 -9.789 1.00 0.00 H new ATOM 0 HA MET A 32 2.986 3.581 -9.088 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.482 5.367 -8.382 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.458 4.229 -7.529 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.866 5.435 -5.948 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.286 3.733 -5.948 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.784 5.230 -5.285 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.327 6.116 -4.776 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.378 4.342 -4.651 1.00 0.00 H new ATOM 307 N ILE A 33 1.038 1.347 -7.624 1.00 0.00 N ATOM 308 CA ILE A 33 1.071 0.142 -6.801 1.00 0.00 C ATOM 309 C ILE A 33 1.767 -1.005 -7.539 1.00 0.00 C ATOM 310 O ILE A 33 2.401 -1.857 -6.915 1.00 0.00 O ATOM 311 CB ILE A 33 -0.344 -0.296 -6.340 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.250 -1.165 -5.089 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.079 -1.055 -7.432 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.590 -1.696 -4.626 1.00 0.00 C ATOM 0 H ILE A 33 0.110 1.614 -7.954 1.00 0.00 H new ATOM 0 HA ILE A 33 1.644 0.388 -5.907 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.908 0.609 -6.114 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.417 -2.004 -5.287 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.200 -0.584 -4.284 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.066 -1.345 -7.072 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.186 -0.417 -8.310 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.513 -1.948 -7.699 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.451 -2.305 -3.733 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.252 -0.861 -4.396 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.033 -2.304 -5.415 1.00 0.00 H new ATOM 326 N LYS A 34 1.651 -1.021 -8.865 1.00 0.00 N ATOM 327 CA LYS A 34 2.374 -1.983 -9.688 1.00 0.00 C ATOM 328 C LYS A 34 3.863 -1.753 -9.529 1.00 0.00 C ATOM 329 O LYS A 34 4.633 -2.697 -9.403 1.00 0.00 O ATOM 330 CB LYS A 34 2.011 -1.837 -11.175 1.00 0.00 C ATOM 331 CG LYS A 34 0.563 -2.154 -11.527 1.00 0.00 C ATOM 332 CD LYS A 34 0.254 -1.722 -12.955 1.00 0.00 C ATOM 333 CE LYS A 34 -1.205 -1.950 -13.314 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.546 -1.358 -14.638 1.00 0.00 N ATOM 0 H LYS A 34 1.061 -0.377 -9.392 1.00 0.00 H new ATOM 0 HA LYS A 34 2.097 -2.985 -9.359 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.228 -0.815 -11.486 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.660 -2.492 -11.756 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.382 -3.223 -11.417 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.106 -1.644 -10.834 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.496 -0.666 -13.075 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.889 -2.276 -13.647 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.413 -3.020 -13.329 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.842 -1.512 -12.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.392 -1.827 -15.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.734 -0.341 -14.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.750 -1.492 -15.294 1.00 0.00 H new ATOM 348 N LYS A 35 4.257 -0.483 -9.525 1.00 0.00 N ATOM 349 CA LYS A 35 5.657 -0.122 -9.394 1.00 0.00 C ATOM 350 C LYS A 35 6.186 -0.499 -8.015 1.00 0.00 C ATOM 351 O LYS A 35 7.322 -0.932 -7.887 1.00 0.00 O ATOM 352 CB LYS A 35 5.859 1.374 -9.647 1.00 0.00 C ATOM 353 CG LYS A 35 7.322 1.790 -9.687 1.00 0.00 C ATOM 354 CD LYS A 35 8.074 1.079 -10.801 1.00 0.00 C ATOM 355 CE LYS A 35 9.558 1.412 -10.791 1.00 0.00 C ATOM 356 NZ LYS A 35 9.815 2.862 -11.000 1.00 0.00 N ATOM 0 H LYS A 35 3.623 0.311 -9.611 1.00 0.00 H new ATOM 0 HA LYS A 35 6.218 -0.679 -10.145 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.387 1.642 -10.593 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.350 1.939 -8.866 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.391 2.868 -9.831 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.791 1.566 -8.729 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.944 0.002 -10.696 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.646 1.360 -11.763 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.991 1.103 -9.840 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.061 0.840 -11.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.837 3.022 -11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.326 3.181 -11.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.462 3.399 -10.182 1.00 0.00 H new ATOM 370 N ILE A 36 5.360 -0.328 -6.987 1.00 0.00 N ATOM 371 CA ILE A 36 5.737 -0.732 -5.636 1.00 0.00 C ATOM 372 C ILE A 36 5.947 -2.243 -5.576 1.00 0.00 C ATOM 373 O ILE A 36 6.981 -2.727 -5.106 1.00 0.00 O ATOM 374 CB ILE A 36 4.665 -0.329 -4.600 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.421 1.182 -4.638 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.085 -0.760 -3.200 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.270 1.634 -3.763 1.00 0.00 C ATOM 0 H ILE A 36 4.430 0.085 -7.062 1.00 0.00 H new ATOM 0 HA ILE A 36 6.666 -0.217 -5.390 1.00 0.00 H new ATOM 0 HB ILE A 36 3.735 -0.837 -4.856 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.329 1.696 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.224 1.484 -5.667 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.317 -0.468 -2.484 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.211 -1.842 -3.175 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.027 -0.279 -2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.157 2.715 -3.841 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.351 1.148 -4.091 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.473 1.364 -2.727 1.00 0.00 H new ATOM 389 N GLN A 37 4.957 -2.979 -6.068 1.00 0.00 N ATOM 390 CA GLN A 37 5.016 -4.424 -6.137 1.00 0.00 C ATOM 391 C GLN A 37 6.204 -4.899 -6.974 1.00 0.00 C ATOM 392 O GLN A 37 6.829 -5.911 -6.661 1.00 0.00 O ATOM 393 CB GLN A 37 3.701 -4.935 -6.723 1.00 0.00 C ATOM 394 CG GLN A 37 2.528 -4.791 -5.771 1.00 0.00 C ATOM 395 CD GLN A 37 1.221 -5.258 -6.371 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.852 -6.423 -6.249 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.511 -4.349 -7.019 1.00 0.00 N ATOM 0 H GLN A 37 4.090 -2.583 -6.430 1.00 0.00 H new ATOM 0 HA GLN A 37 5.157 -4.825 -5.133 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.484 -4.391 -7.642 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.815 -5.985 -6.994 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.730 -5.362 -4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.433 -3.746 -5.475 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.856 -3.392 -7.096 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.381 -4.605 -7.442 1.00 0.00 H new ATOM 406 N ASN A 38 6.516 -4.152 -8.023 1.00 0.00 N ATOM 407 CA ASN A 38 7.600 -4.497 -8.939 1.00 0.00 C ATOM 408 C ASN A 38 8.963 -4.143 -8.341 1.00 0.00 C ATOM 409 O ASN A 38 9.953 -4.828 -8.581 1.00 0.00 O ATOM 410 CB ASN A 38 7.396 -3.764 -10.273 1.00 0.00 C ATOM 411 CG ASN A 38 8.379 -4.181 -11.353 1.00 0.00 C ATOM 412 OD1 ASN A 38 8.884 -5.302 -11.354 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.634 -3.285 -12.301 1.00 0.00 N ATOM 0 H ASN A 38 6.027 -3.290 -8.265 1.00 0.00 H new ATOM 0 HA ASN A 38 7.582 -5.573 -9.109 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.381 -3.947 -10.627 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.487 -2.691 -10.106 1.00 0.00 H new ATOM 0 HD21 ASN A 38 9.269 -3.517 -13.065 1.00 0.00 H new ATOM 0 HD22 ASN A 38 8.195 -2.365 -12.265 1.00 0.00 H new ATOM 420 N ASP A 39 9.002 -3.074 -7.553 1.00 0.00 N ATOM 421 CA ASP A 39 10.247 -2.601 -6.956 1.00 0.00 C ATOM 422 C ASP A 39 10.619 -3.441 -5.743 1.00 0.00 C ATOM 423 O ASP A 39 11.764 -3.867 -5.595 1.00 0.00 O ATOM 424 CB ASP A 39 10.121 -1.131 -6.549 1.00 0.00 C ATOM 425 CG ASP A 39 11.379 -0.596 -5.898 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.309 -0.196 -6.630 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.443 -0.562 -4.654 1.00 0.00 O ATOM 0 H ASP A 39 8.183 -2.516 -7.312 1.00 0.00 H new ATOM 0 HA ASP A 39 11.035 -2.697 -7.702 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.890 -0.533 -7.430 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.284 -1.019 -5.860 1.00 0.00 H new ATOM 432 N ALA A 40 9.645 -3.684 -4.879 1.00 0.00 N ATOM 433 CA ALA A 40 9.891 -4.439 -3.661 1.00 0.00 C ATOM 434 C ALA A 40 9.879 -5.938 -3.923 1.00 0.00 C ATOM 435 O ALA A 40 10.558 -6.701 -3.238 1.00 0.00 O ATOM 436 CB ALA A 40 8.871 -4.076 -2.588 1.00 0.00 C ATOM 0 H ALA A 40 8.682 -3.371 -4.998 1.00 0.00 H new ATOM 0 HA ALA A 40 10.885 -4.172 -3.302 1.00 0.00 H new ATOM 0 HB1 ALA A 40 9.073 -4.652 -1.685 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.942 -3.012 -2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.868 -4.304 -2.948 1.00 0.00 H new ATOM 442 N GLY A 41 9.123 -6.350 -4.934 1.00 0.00 N ATOM 443 CA GLY A 41 8.977 -7.761 -5.229 1.00 0.00 C ATOM 444 C GLY A 41 7.879 -8.387 -4.395 1.00 0.00 C ATOM 445 O GLY A 41 8.004 -9.518 -3.931 1.00 0.00 O ATOM 0 H GLY A 41 8.607 -5.728 -5.556 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.752 -7.892 -6.287 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.919 -8.274 -5.038 1.00 0.00 H new ATOM 449 N VAL A 42 6.798 -7.643 -4.211 1.00 0.00 N ATOM 450 CA VAL A 42 5.712 -8.065 -3.335 1.00 0.00 C ATOM 451 C VAL A 42 4.390 -8.131 -4.079 1.00 0.00 C ATOM 452 O VAL A 42 4.298 -7.779 -5.257 1.00 0.00 O ATOM 453 CB VAL A 42 5.519 -7.099 -2.146 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.771 -7.019 -1.295 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.112 -5.713 -2.635 1.00 0.00 C ATOM 0 H VAL A 42 6.648 -6.739 -4.659 1.00 0.00 H new ATOM 0 HA VAL A 42 5.996 -9.053 -2.971 1.00 0.00 H new ATOM 0 HB VAL A 42 4.715 -7.494 -1.524 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.604 -6.331 -0.466 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.009 -8.008 -0.904 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.602 -6.660 -1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.982 -5.049 -1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.889 -5.315 -3.288 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.174 -5.783 -3.187 1.00 0.00 H new ATOM 465 N ARG A 43 3.379 -8.591 -3.370 1.00 0.00 N ATOM 466 CA ARG A 43 2.008 -8.514 -3.829 1.00 0.00 C ATOM 467 C ARG A 43 1.223 -7.627 -2.882 1.00 0.00 C ATOM 468 O ARG A 43 1.251 -7.830 -1.668 1.00 0.00 O ATOM 469 CB ARG A 43 1.382 -9.913 -3.881 1.00 0.00 C ATOM 470 CG ARG A 43 -0.142 -9.923 -3.953 1.00 0.00 C ATOM 471 CD ARG A 43 -0.661 -9.464 -5.305 1.00 0.00 C ATOM 472 NE ARG A 43 -2.104 -9.665 -5.423 1.00 0.00 N ATOM 473 CZ ARG A 43 -2.840 -9.265 -6.462 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.274 -8.643 -7.489 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.144 -9.507 -6.479 1.00 0.00 N ATOM 0 H ARG A 43 3.486 -9.030 -2.456 1.00 0.00 H new ATOM 0 HA ARG A 43 1.985 -8.093 -4.834 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.777 -10.442 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.695 -10.470 -2.998 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.506 -10.930 -3.750 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.544 -9.276 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.427 -8.409 -5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.151 -10.012 -6.097 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.581 -10.144 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.269 -8.467 -7.488 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.844 -8.341 -8.279 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.582 -9.998 -5.699 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.709 -9.202 -7.272 1.00 0.00 H new ATOM 489 N ILE A 44 0.554 -6.635 -3.436 1.00 0.00 N ATOM 490 CA ILE A 44 -0.278 -5.743 -2.656 1.00 0.00 C ATOM 491 C ILE A 44 -1.680 -5.721 -3.241 1.00 0.00 C ATOM 492 O ILE A 44 -1.900 -5.187 -4.329 1.00 0.00 O ATOM 493 CB ILE A 44 0.290 -4.303 -2.641 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.701 -4.275 -2.047 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.627 -3.380 -1.851 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.500 -3.059 -2.456 1.00 0.00 C ATOM 0 H ILE A 44 0.572 -6.426 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.299 -6.112 -1.630 1.00 0.00 H new ATOM 0 HB ILE A 44 0.345 -3.952 -3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.630 -4.305 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.236 -5.173 -2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.214 -2.371 -1.849 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.615 -3.367 -2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.709 -3.740 -0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.489 -3.103 -2.000 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.601 -3.038 -3.541 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.987 -2.157 -2.122 1.00 0.00 H new ATOM 508 N GLN A 45 -2.619 -6.321 -2.535 1.00 0.00 N ATOM 509 CA GLN A 45 -4.009 -6.287 -2.950 1.00 0.00 C ATOM 510 C GLN A 45 -4.805 -5.483 -1.936 1.00 0.00 C ATOM 511 O GLN A 45 -4.395 -5.365 -0.783 1.00 0.00 O ATOM 512 CB GLN A 45 -4.569 -7.709 -3.131 1.00 0.00 C ATOM 513 CG GLN A 45 -4.512 -8.590 -1.890 1.00 0.00 C ATOM 514 CD GLN A 45 -5.797 -8.557 -1.084 1.00 0.00 C ATOM 515 OE1 GLN A 45 -5.956 -7.745 -0.176 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.726 -9.438 -1.412 1.00 0.00 N ATOM 0 H GLN A 45 -2.446 -6.837 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.091 -5.801 -3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.606 -7.635 -3.457 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.017 -8.201 -3.932 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.303 -9.617 -2.189 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.684 -8.267 -1.259 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.558 -10.097 -2.172 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.611 -9.459 -0.905 1.00 0.00 H new ATOM 525 N PHE A 46 -5.909 -4.904 -2.362 1.00 0.00 N ATOM 526 CA PHE A 46 -6.664 -4.021 -1.494 1.00 0.00 C ATOM 527 C PHE A 46 -7.873 -4.710 -0.894 1.00 0.00 C ATOM 528 O PHE A 46 -8.755 -5.190 -1.609 1.00 0.00 O ATOM 529 CB PHE A 46 -7.094 -2.763 -2.249 1.00 0.00 C ATOM 530 CG PHE A 46 -6.117 -1.632 -2.118 1.00 0.00 C ATOM 531 CD1 PHE A 46 -4.793 -1.791 -2.492 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.519 -0.418 -1.592 1.00 0.00 C ATOM 533 CE1 PHE A 46 -3.894 -0.752 -2.359 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.623 0.623 -1.457 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.308 0.455 -1.835 1.00 0.00 C ATOM 0 H PHE A 46 -6.302 -5.027 -3.295 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.006 -3.737 -0.673 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.220 -3.006 -3.304 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.067 -2.439 -1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -4.461 -2.738 -2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.545 -0.283 -1.284 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.867 -0.884 -2.665 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.952 1.570 -1.055 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.604 1.266 -1.721 1.00 0.00 H new ATOM 545 N LYS A 47 -7.902 -4.756 0.425 1.00 0.00 N ATOM 546 CA LYS A 47 -9.063 -5.229 1.152 1.00 0.00 C ATOM 547 C LYS A 47 -10.009 -4.062 1.378 1.00 0.00 C ATOM 548 O LYS A 47 -9.587 -2.992 1.821 1.00 0.00 O ATOM 549 CB LYS A 47 -8.642 -5.839 2.494 1.00 0.00 C ATOM 550 CG LYS A 47 -7.853 -7.133 2.355 1.00 0.00 C ATOM 551 CD LYS A 47 -7.231 -7.579 3.674 1.00 0.00 C ATOM 552 CE LYS A 47 -8.270 -7.736 4.775 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.692 -8.344 6.006 1.00 0.00 N ATOM 0 H LYS A 47 -7.125 -4.468 1.019 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.566 -6.003 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.040 -5.113 3.040 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.533 -6.029 3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.511 -7.918 1.983 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.066 -6.998 1.613 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.713 -8.527 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.482 -6.851 3.985 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.692 -6.761 5.017 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.089 -8.358 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.416 -8.371 6.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.373 -9.312 5.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.883 -7.775 6.328 1.00 0.00 H new ATOM 650 N GLU A 55 -9.016 4.674 6.709 1.00 0.00 N ATOM 651 CA GLU A 55 -7.889 3.956 6.142 1.00 0.00 C ATOM 652 C GLU A 55 -8.272 2.516 5.825 1.00 0.00 C ATOM 653 O GLU A 55 -8.736 1.780 6.698 1.00 0.00 O ATOM 654 CB GLU A 55 -6.703 3.993 7.110 1.00 0.00 C ATOM 655 CG GLU A 55 -6.220 5.404 7.423 1.00 0.00 C ATOM 656 CD GLU A 55 -5.071 5.434 8.411 1.00 0.00 C ATOM 657 OE1 GLU A 55 -3.903 5.317 7.982 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.330 5.586 9.624 1.00 0.00 O ATOM 0 HA GLU A 55 -7.600 4.443 5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.987 3.500 8.040 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.879 3.421 6.685 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.908 5.888 6.498 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.051 5.985 7.823 1.00 0.00 H new ATOM 665 N LYS A 56 -8.066 2.130 4.572 1.00 0.00 N ATOM 666 CA LYS A 56 -8.325 0.772 4.114 1.00 0.00 C ATOM 667 C LYS A 56 -7.194 -0.136 4.547 1.00 0.00 C ATOM 668 O LYS A 56 -6.229 0.314 5.160 1.00 0.00 O ATOM 669 CB LYS A 56 -8.427 0.720 2.583 1.00 0.00 C ATOM 670 CG LYS A 56 -9.663 1.388 2.004 1.00 0.00 C ATOM 671 CD LYS A 56 -9.786 1.130 0.505 1.00 0.00 C ATOM 672 CE LYS A 56 -9.995 -0.351 0.215 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.572 -0.590 -1.135 1.00 0.00 N ATOM 0 H LYS A 56 -7.714 2.751 3.844 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.269 0.444 4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.542 1.194 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.413 -0.323 2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.552 1.015 2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.618 2.462 2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.621 1.703 0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.886 1.479 -0.002 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.041 -0.872 0.297 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.656 -0.776 0.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.695 -1.612 -1.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.495 -0.116 -1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.930 -0.209 -1.859 1.00 0.00 H new ATOM 687 N ILE A 57 -7.315 -1.410 4.240 1.00 0.00 N ATOM 688 CA ILE A 57 -6.248 -2.344 4.525 1.00 0.00 C ATOM 689 C ILE A 57 -5.663 -2.918 3.243 1.00 0.00 C ATOM 690 O ILE A 57 -6.335 -3.628 2.491 1.00 0.00 O ATOM 691 CB ILE A 57 -6.712 -3.489 5.444 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.117 -2.948 6.822 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.619 -4.535 5.579 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.020 -2.167 7.523 1.00 0.00 C ATOM 0 H ILE A 57 -8.136 -1.820 3.796 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.474 -1.782 5.048 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.586 -3.959 4.994 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.990 -2.306 6.707 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.417 -3.783 7.455 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.962 -5.338 6.232 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.382 -4.943 4.596 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.727 -4.076 6.006 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.383 -1.818 8.490 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.153 -2.811 7.672 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.735 -1.311 6.912 1.00 0.00 H new ATOM 706 N ALA A 58 -4.415 -2.576 2.994 1.00 0.00 N ATOM 707 CA ALA A 58 -3.656 -3.172 1.917 1.00 0.00 C ATOM 708 C ALA A 58 -3.045 -4.475 2.419 1.00 0.00 C ATOM 709 O ALA A 58 -2.615 -4.549 3.570 1.00 0.00 O ATOM 710 CB ALA A 58 -2.573 -2.215 1.444 1.00 0.00 C ATOM 0 H ALA A 58 -3.901 -1.879 3.532 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.309 -3.379 1.069 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.009 -2.676 0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.032 -1.293 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.900 -1.989 2.271 1.00 0.00 H new ATOM 716 N HIS A 59 -3.020 -5.508 1.598 1.00 0.00 N ATOM 717 CA HIS A 59 -2.468 -6.769 2.042 1.00 0.00 C ATOM 718 C HIS A 59 -1.167 -7.048 1.312 1.00 0.00 C ATOM 719 O HIS A 59 -1.169 -7.456 0.151 1.00 0.00 O ATOM 720 CB HIS A 59 -3.471 -7.905 1.822 1.00 0.00 C ATOM 721 CG HIS A 59 -3.248 -9.082 2.722 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.667 -10.359 2.423 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.672 -9.158 3.945 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.359 -11.165 3.421 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.755 -10.464 4.360 1.00 0.00 N ATOM 0 H HIS A 59 -3.368 -5.499 0.639 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.262 -6.707 3.111 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.480 -7.524 1.979 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.413 -8.235 0.785 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.228 -8.340 4.494 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.567 -12.224 3.462 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -2.408 -10.830 5.246 1.00 0.00 H new ATOM 734 N ILE A 60 -0.062 -6.802 2.000 1.00 0.00 N ATOM 735 CA ILE A 60 1.259 -7.054 1.446 1.00 0.00 C ATOM 736 C ILE A 60 1.685 -8.461 1.814 1.00 0.00 C ATOM 737 O ILE A 60 1.479 -8.895 2.946 1.00 0.00 O ATOM 738 CB ILE A 60 2.304 -6.052 1.976 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.766 -4.623 1.873 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.612 -6.193 1.208 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.731 -3.570 2.375 1.00 0.00 C ATOM 0 H ILE A 60 -0.055 -6.426 2.948 1.00 0.00 H new ATOM 0 HA ILE A 60 1.202 -6.936 0.364 1.00 0.00 H new ATOM 0 HB ILE A 60 2.500 -6.271 3.026 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.520 -4.411 0.832 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.838 -4.552 2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.339 -5.479 1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.998 -7.205 1.329 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.436 -5.996 0.150 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.280 -2.583 2.270 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.958 -3.755 3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.651 -3.612 1.792 1.00 0.00 H new ATOM 753 N MET A 61 2.267 -9.176 0.872 1.00 0.00 N ATOM 754 CA MET A 61 2.560 -10.580 1.081 1.00 0.00 C ATOM 755 C MET A 61 3.878 -10.981 0.448 1.00 0.00 C ATOM 756 O MET A 61 4.419 -10.275 -0.407 1.00 0.00 O ATOM 757 CB MET A 61 1.419 -11.436 0.536 1.00 0.00 C ATOM 758 CG MET A 61 0.198 -11.464 1.447 1.00 0.00 C ATOM 759 SD MET A 61 -1.222 -12.276 0.696 1.00 0.00 S ATOM 760 CE MET A 61 -1.594 -11.112 -0.613 1.00 0.00 C ATOM 0 H MET A 61 2.545 -8.812 -0.039 1.00 0.00 H new ATOM 0 HA MET A 61 2.654 -10.748 2.154 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.125 -11.057 -0.443 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.777 -12.455 0.388 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.455 -11.977 2.374 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.073 -10.442 1.713 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.642 -11.206 -0.897 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.403 -10.098 -0.263 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.964 -11.323 -1.477 1.00 0.00 H new ATOM 770 N GLY A 62 4.375 -12.129 0.880 1.00 0.00 N ATOM 771 CA GLY A 62 5.661 -12.613 0.441 1.00 0.00 C ATOM 772 C GLY A 62 6.563 -12.876 1.625 1.00 0.00 C ATOM 773 O GLY A 62 6.123 -13.450 2.622 1.00 0.00 O ATOM 0 H GLY A 62 3.898 -12.743 1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.533 -13.529 -0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.124 -11.881 -0.221 1.00 0.00 H new ATOM 777 N PRO A 63 7.826 -12.455 1.553 1.00 0.00 N ATOM 778 CA PRO A 63 8.770 -12.597 2.661 1.00 0.00 C ATOM 779 C PRO A 63 8.407 -11.682 3.835 1.00 0.00 C ATOM 780 O PRO A 63 7.830 -10.611 3.635 1.00 0.00 O ATOM 781 CB PRO A 63 10.117 -12.175 2.066 1.00 0.00 C ATOM 782 CG PRO A 63 9.900 -12.027 0.593 1.00 0.00 C ATOM 783 CD PRO A 63 8.431 -11.804 0.390 1.00 0.00 C ATOM 0 HA PRO A 63 8.773 -13.612 3.058 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.459 -11.237 2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.884 -12.922 2.273 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.476 -11.189 0.200 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.232 -12.919 0.062 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.187 -10.742 0.352 1.00 0.00 H new ATOM 0 HD3 PRO A 63 8.083 -12.245 -0.544 1.00 0.00 H new ATOM 791 N PRO A 64 8.748 -12.080 5.071 1.00 0.00 N ATOM 792 CA PRO A 64 8.392 -11.315 6.274 1.00 0.00 C ATOM 793 C PRO A 64 9.034 -9.929 6.304 1.00 0.00 C ATOM 794 O PRO A 64 8.356 -8.924 6.527 1.00 0.00 O ATOM 795 CB PRO A 64 8.914 -12.179 7.429 1.00 0.00 C ATOM 796 CG PRO A 64 9.922 -13.093 6.818 1.00 0.00 C ATOM 797 CD PRO A 64 9.487 -13.309 5.393 1.00 0.00 C ATOM 0 HA PRO A 64 7.320 -11.126 6.323 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.364 -11.563 8.208 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.105 -12.742 7.895 1.00 0.00 H new ATOM 0 HG2 PRO A 64 10.919 -12.655 6.858 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.968 -14.039 7.358 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.340 -13.450 4.730 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.858 -14.193 5.295 1.00 0.00 H new ATOM 805 N ASP A 65 10.337 -9.878 6.053 1.00 0.00 N ATOM 806 CA ASP A 65 11.063 -8.610 6.011 1.00 0.00 C ATOM 807 C ASP A 65 10.599 -7.803 4.816 1.00 0.00 C ATOM 808 O ASP A 65 10.523 -6.576 4.861 1.00 0.00 O ATOM 809 CB ASP A 65 12.572 -8.844 5.897 1.00 0.00 C ATOM 810 CG ASP A 65 13.106 -9.784 6.955 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.871 -11.004 6.839 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.764 -9.308 7.902 1.00 0.00 O ATOM 0 H ASP A 65 10.915 -10.700 5.875 1.00 0.00 H new ATOM 0 HA ASP A 65 10.861 -8.070 6.936 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.798 -9.250 4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 65 13.089 -7.888 5.974 1.00 0.00 H new ATOM 817 N ARG A 66 10.288 -8.516 3.746 1.00 0.00 N ATOM 818 CA ARG A 66 9.811 -7.905 2.518 1.00 0.00 C ATOM 819 C ARG A 66 8.503 -7.173 2.759 1.00 0.00 C ATOM 820 O ARG A 66 8.279 -6.101 2.209 1.00 0.00 O ATOM 821 CB ARG A 66 9.612 -8.982 1.468 1.00 0.00 C ATOM 822 CG ARG A 66 9.406 -8.473 0.058 1.00 0.00 C ATOM 823 CD ARG A 66 10.609 -7.686 -0.414 1.00 0.00 C ATOM 824 NE ARG A 66 11.863 -8.373 -0.107 1.00 0.00 N ATOM 825 CZ ARG A 66 12.939 -8.360 -0.888 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.905 -7.763 -2.073 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.042 -8.973 -0.484 1.00 0.00 N ATOM 0 H ARG A 66 10.359 -9.533 3.705 1.00 0.00 H new ATOM 0 HA ARG A 66 10.550 -7.183 2.170 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.480 -9.641 1.477 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.750 -9.587 1.749 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.230 -9.313 -0.614 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.517 -7.843 0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.538 -7.523 -1.489 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.608 -6.703 0.058 1.00 0.00 H new ATOM 0 HE ARG A 66 11.916 -8.898 0.766 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.049 -7.309 -2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.735 -7.758 -2.666 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.060 -9.449 0.418 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.873 -8.969 -1.075 1.00 0.00 H new ATOM 841 N CYS A 67 7.646 -7.764 3.580 1.00 0.00 N ATOM 842 CA CYS A 67 6.387 -7.140 3.943 1.00 0.00 C ATOM 843 C CYS A 67 6.639 -5.794 4.607 1.00 0.00 C ATOM 844 O CYS A 67 6.044 -4.793 4.226 1.00 0.00 O ATOM 845 CB CYS A 67 5.585 -8.053 4.872 1.00 0.00 C ATOM 846 SG CYS A 67 5.086 -9.617 4.115 1.00 0.00 S ATOM 0 H CYS A 67 7.803 -8.677 4.007 1.00 0.00 H new ATOM 0 HA CYS A 67 5.805 -6.977 3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.181 -8.265 5.760 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.694 -7.522 5.206 1.00 0.00 H new ATOM 0 HG CYS A 67 6.126 -10.384 3.978 1.00 0.00 H new ATOM 852 N GLU A 68 7.552 -5.766 5.571 1.00 0.00 N ATOM 853 CA GLU A 68 7.852 -4.534 6.285 1.00 0.00 C ATOM 854 C GLU A 68 8.570 -3.537 5.372 1.00 0.00 C ATOM 855 O GLU A 68 8.362 -2.326 5.476 1.00 0.00 O ATOM 856 CB GLU A 68 8.689 -4.816 7.534 1.00 0.00 C ATOM 857 CG GLU A 68 8.034 -5.794 8.494 1.00 0.00 C ATOM 858 CD GLU A 68 8.551 -5.655 9.912 1.00 0.00 C ATOM 859 OE1 GLU A 68 7.990 -4.836 10.670 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.508 -6.367 10.281 1.00 0.00 O ATOM 0 H GLU A 68 8.093 -6.576 5.873 1.00 0.00 H new ATOM 0 HA GLU A 68 6.907 -4.091 6.601 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.658 -5.211 7.230 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.876 -3.877 8.056 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.955 -5.636 8.488 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.209 -6.812 8.146 1.00 0.00 H new ATOM 867 N HIS A 69 9.408 -4.055 4.479 1.00 0.00 N ATOM 868 CA HIS A 69 10.088 -3.227 3.486 1.00 0.00 C ATOM 869 C HIS A 69 9.067 -2.568 2.562 1.00 0.00 C ATOM 870 O HIS A 69 9.139 -1.374 2.287 1.00 0.00 O ATOM 871 CB HIS A 69 11.074 -4.083 2.670 1.00 0.00 C ATOM 872 CG HIS A 69 11.839 -3.335 1.611 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.198 -3.131 1.668 1.00 0.00 N ATOM 874 CD2 HIS A 69 11.430 -2.779 0.443 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.593 -2.485 0.588 1.00 0.00 C ATOM 876 NE2 HIS A 69 12.540 -2.260 -0.176 1.00 0.00 N ATOM 0 H HIS A 69 9.634 -5.048 4.422 1.00 0.00 H new ATOM 0 HA HIS A 69 10.647 -2.445 4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.786 -4.543 3.355 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.521 -4.893 2.194 1.00 0.00 H new ATOM 0 HD2 HIS A 69 10.417 -2.750 0.069 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.608 -2.190 0.366 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.550 -1.780 -1.076 1.00 0.00 H new ATOM 885 N ALA A 70 8.118 -3.363 2.094 1.00 0.00 N ATOM 886 CA ALA A 70 7.096 -2.886 1.178 1.00 0.00 C ATOM 887 C ALA A 70 6.114 -1.961 1.892 1.00 0.00 C ATOM 888 O ALA A 70 5.635 -0.983 1.317 1.00 0.00 O ATOM 889 CB ALA A 70 6.377 -4.069 0.548 1.00 0.00 C ATOM 0 H ALA A 70 8.035 -4.350 2.337 1.00 0.00 H new ATOM 0 HA ALA A 70 7.573 -2.308 0.387 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.612 -3.706 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.094 -4.681 0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.909 -4.669 1.329 1.00 0.00 H new ATOM 895 N ALA A 71 5.832 -2.275 3.155 1.00 0.00 N ATOM 896 CA ALA A 71 4.984 -1.442 3.988 1.00 0.00 C ATOM 897 C ALA A 71 5.595 -0.067 4.128 1.00 0.00 C ATOM 898 O ALA A 71 4.894 0.936 4.148 1.00 0.00 O ATOM 899 CB ALA A 71 4.803 -2.060 5.364 1.00 0.00 C ATOM 0 H ALA A 71 6.185 -3.110 3.622 1.00 0.00 H new ATOM 0 HA ALA A 71 4.007 -1.362 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.164 -1.418 5.970 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.340 -3.042 5.264 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.775 -2.164 5.847 1.00 0.00 H new ATOM 905 N ARG A 72 6.918 -0.040 4.212 1.00 0.00 N ATOM 906 CA ARG A 72 7.648 1.198 4.373 1.00 0.00 C ATOM 907 C ARG A 72 7.494 2.065 3.129 1.00 0.00 C ATOM 908 O ARG A 72 7.265 3.266 3.227 1.00 0.00 O ATOM 909 CB ARG A 72 9.124 0.902 4.643 1.00 0.00 C ATOM 910 CG ARG A 72 9.879 2.059 5.271 1.00 0.00 C ATOM 911 CD ARG A 72 11.289 1.647 5.657 1.00 0.00 C ATOM 912 NE ARG A 72 11.299 0.444 6.498 1.00 0.00 N ATOM 913 CZ ARG A 72 11.862 0.378 7.704 1.00 0.00 C ATOM 914 NH1 ARG A 72 12.429 1.449 8.239 1.00 0.00 N ATOM 915 NH2 ARG A 72 11.857 -0.766 8.376 1.00 0.00 N ATOM 0 H ARG A 72 7.507 -0.872 4.170 1.00 0.00 H new ATOM 0 HA ARG A 72 7.241 1.743 5.225 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.196 0.035 5.300 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.608 0.632 3.704 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.920 2.893 4.571 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.345 2.409 6.154 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.873 1.464 4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.773 2.466 6.189 1.00 0.00 H new ATOM 0 HE ARG A 72 10.846 -0.395 6.136 1.00 0.00 H new ATOM 0 HH11 ARG A 72 12.436 2.331 7.727 1.00 0.00 H new ATOM 0 HH12 ARG A 72 12.858 1.391 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 72 11.422 -1.594 7.969 1.00 0.00 H new ATOM 0 HH22 ARG A 72 12.288 -0.817 9.299 1.00 0.00 H new ATOM 929 N ILE A 73 7.596 1.429 1.962 1.00 0.00 N ATOM 930 CA ILE A 73 7.422 2.118 0.683 1.00 0.00 C ATOM 931 C ILE A 73 6.056 2.806 0.623 1.00 0.00 C ATOM 932 O ILE A 73 5.954 3.992 0.303 1.00 0.00 O ATOM 933 CB ILE A 73 7.555 1.133 -0.506 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.950 0.498 -0.531 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.267 1.836 -1.828 1.00 0.00 C ATOM 936 CD1 ILE A 73 9.159 -0.472 -1.679 1.00 0.00 C ATOM 0 H ILE A 73 7.799 0.433 1.876 1.00 0.00 H new ATOM 0 HA ILE A 73 8.208 2.869 0.606 1.00 0.00 H new ATOM 0 HB ILE A 73 6.818 0.341 -0.371 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.698 1.288 -0.594 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.118 -0.025 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.367 1.124 -2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.253 2.235 -1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.976 2.652 -1.968 1.00 0.00 H new ATOM 0 HD11 ILE A 73 10.168 -0.881 -1.631 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.435 -1.284 -1.606 1.00 0.00 H new ATOM 0 HD13 ILE A 73 9.024 0.051 -2.626 1.00 0.00 H new ATOM 948 N ILE A 74 5.015 2.053 0.958 1.00 0.00 N ATOM 949 CA ILE A 74 3.651 2.563 0.924 1.00 0.00 C ATOM 950 C ILE A 74 3.423 3.611 2.014 1.00 0.00 C ATOM 951 O ILE A 74 2.875 4.683 1.752 1.00 0.00 O ATOM 952 CB ILE A 74 2.627 1.416 1.082 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.820 0.381 -0.024 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.203 1.957 1.057 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.023 -0.885 0.197 1.00 0.00 C ATOM 0 H ILE A 74 5.091 1.081 1.258 1.00 0.00 H new ATOM 0 HA ILE A 74 3.506 3.035 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 74 2.794 0.936 2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.532 0.821 -0.979 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.878 0.128 -0.095 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.499 1.133 1.170 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.068 2.664 1.875 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.022 2.462 0.108 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.205 -1.578 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.327 -1.347 1.136 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.961 -0.644 0.239 1.00 0.00 H new ATOM 967 N ASN A 75 3.870 3.305 3.226 1.00 0.00 N ATOM 968 CA ASN A 75 3.656 4.173 4.383 1.00 0.00 C ATOM 969 C ASN A 75 4.344 5.517 4.196 1.00 0.00 C ATOM 970 O ASN A 75 3.774 6.568 4.498 1.00 0.00 O ATOM 971 CB ASN A 75 4.189 3.507 5.651 1.00 0.00 C ATOM 972 CG ASN A 75 3.704 4.188 6.919 1.00 0.00 C ATOM 973 OD1 ASN A 75 2.635 4.800 6.943 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.480 4.077 7.986 1.00 0.00 N ATOM 0 H ASN A 75 4.389 2.453 3.437 1.00 0.00 H new ATOM 0 HA ASN A 75 2.583 4.338 4.479 1.00 0.00 H new ATOM 0 HB2 ASN A 75 3.881 2.462 5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.279 3.518 5.632 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.199 4.507 8.868 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.358 3.562 7.926 1.00 0.00 H new ATOM 981 N ASP A 76 5.576 5.471 3.702 1.00 0.00 N ATOM 982 CA ASP A 76 6.357 6.683 3.466 1.00 0.00 C ATOM 983 C ASP A 76 5.704 7.529 2.378 1.00 0.00 C ATOM 984 O ASP A 76 5.753 8.760 2.419 1.00 0.00 O ATOM 985 CB ASP A 76 7.793 6.329 3.073 1.00 0.00 C ATOM 986 CG ASP A 76 8.723 7.526 3.091 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.152 7.939 4.192 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.057 8.047 2.006 1.00 0.00 O ATOM 0 H ASP A 76 6.058 4.606 3.456 1.00 0.00 H new ATOM 0 HA ASP A 76 6.385 7.261 4.390 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.174 5.569 3.755 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.793 5.890 2.075 1.00 0.00 H new ATOM 993 N LEU A 77 5.090 6.859 1.406 1.00 0.00 N ATOM 994 CA LEU A 77 4.308 7.536 0.374 1.00 0.00 C ATOM 995 C LEU A 77 3.094 8.216 1.000 1.00 0.00 C ATOM 996 O LEU A 77 2.794 9.374 0.706 1.00 0.00 O ATOM 997 CB LEU A 77 3.846 6.536 -0.694 1.00 0.00 C ATOM 998 CG LEU A 77 2.902 7.107 -1.758 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.638 8.084 -2.663 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.276 5.986 -2.572 1.00 0.00 C ATOM 0 H LEU A 77 5.119 5.844 1.311 1.00 0.00 H new ATOM 0 HA LEU A 77 4.939 8.288 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.726 6.129 -1.193 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.347 5.704 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 77 2.104 7.650 -1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.949 8.477 -3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.033 8.906 -2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.460 7.570 -3.162 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.609 6.410 -3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.061 5.413 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.709 5.330 -1.912 1.00 0.00 H new ATOM 1012 N LEU A 78 2.408 7.483 1.874 1.00 0.00 N ATOM 1013 CA LEU A 78 1.227 7.996 2.556 1.00 0.00 C ATOM 1014 C LEU A 78 1.577 9.214 3.399 1.00 0.00 C ATOM 1015 O LEU A 78 0.780 10.145 3.521 1.00 0.00 O ATOM 1016 CB LEU A 78 0.607 6.917 3.447 1.00 0.00 C ATOM 1017 CG LEU A 78 0.213 5.623 2.733 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.375 4.629 3.720 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.772 5.905 1.611 1.00 0.00 C ATOM 0 H LEU A 78 2.654 6.526 2.126 1.00 0.00 H new ATOM 0 HA LEU A 78 0.503 8.289 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.315 6.674 4.240 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -0.279 7.331 3.927 1.00 0.00 H new ATOM 0 HG LEU A 78 1.112 5.187 2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.650 3.714 3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.363 4.399 4.488 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.261 5.060 4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.038 4.970 1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.670 6.367 2.022 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.316 6.581 0.887 1.00 0.00 H new