USER MOD reduce.3.24.130724 H: found=0, std=0, add=651, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 653 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 13 LYS NZ :NH3+ -125:sc= 1.42 (180deg=-0.419) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 168:sc= -4.83! USER MOD Single : A 34 THR OG1 : rot 153:sc= 0.551 USER MOD Single : A 39 ASN :FLIP amide:sc= -0.0357 F(o=-0.94,f=-0.036) USER MOD Single : A 40 MET CE :methyl -160:sc= -3.63! (180deg=-4.02!) USER MOD Single : A 41 MET CE :methyl 152:sc= -0.277 (180deg=-1.34!) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 142:sc= 0.0375 (180deg=0) USER MOD Single : A 49 SER OG : rot -33:sc= -0.321 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc= -3.62! C(o=-5.7!,f=-3.6!) USER MOD Single : A 57 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.14) USER MOD Single : A 59 MET CE :methyl -114:sc= -1.27 (180deg=-3.62!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -5.2! C(o=-5.2!,f=-13!) USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= -0.806 USER MOD Single : A 74 CYS SG : rot 73:sc= -0.548 USER MOD Single : A 75 GLN : amide:sc= -0.0106 K(o=-0.011,f=-0.88) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 139:sc= -1.05 (180deg=-2.75) USER MOD Single : A 83 ASN : amide:sc= -1.03 K(o=-1,f=-6.1!) USER MOD Single : A 84 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 85 SER OG : rot -76:sc= 0.346 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 ASN :FLIP amide:sc= -0.0847 F(o=-3.6!,f=-0.085) USER MOD Single : A 93 SER OG : rot -24:sc= 0.87 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.466 0.994 -10.661 1.00 0.00 N ATOM 60 CA GLY A 7 -7.499 0.486 -11.616 1.00 0.00 C ATOM 61 C GLY A 7 -6.069 0.721 -11.175 1.00 0.00 C ATOM 62 O GLY A 7 -5.781 0.772 -9.979 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.661 -0.582 -11.758 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.661 0.965 -12.582 1.00 0.00 H new ATOM 66 N ASP A 8 -5.169 0.863 -12.141 1.00 0.00 N ATOM 67 CA ASP A 8 -3.759 1.093 -11.846 1.00 0.00 C ATOM 68 C ASP A 8 -3.560 2.446 -11.170 1.00 0.00 C ATOM 69 O ASP A 8 -3.957 3.482 -11.702 1.00 0.00 O ATOM 70 CB ASP A 8 -2.929 1.023 -13.129 1.00 0.00 C ATOM 71 CG ASP A 8 -3.160 2.218 -14.034 1.00 0.00 C ATOM 72 OD1 ASP A 8 -2.532 3.271 -13.797 1.00 0.00 O ATOM 73 OD2 ASP A 8 -3.967 2.099 -14.978 1.00 0.00 O ATOM 0 H ASP A 8 -5.390 0.823 -13.136 1.00 0.00 H new ATOM 0 HA ASP A 8 -3.424 0.312 -11.163 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.871 0.965 -12.871 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.176 0.109 -13.669 1.00 0.00 H new ATOM 78 N VAL A 9 -2.942 2.428 -9.993 1.00 0.00 N ATOM 79 CA VAL A 9 -2.690 3.653 -9.243 1.00 0.00 C ATOM 80 C VAL A 9 -1.199 3.845 -8.991 1.00 0.00 C ATOM 81 O VAL A 9 -0.455 2.877 -8.832 1.00 0.00 O ATOM 82 CB VAL A 9 -3.431 3.647 -7.893 1.00 0.00 C ATOM 83 CG1 VAL A 9 -2.937 4.781 -7.008 1.00 0.00 C ATOM 84 CG2 VAL A 9 -4.934 3.745 -8.110 1.00 0.00 C ATOM 0 H VAL A 9 -2.607 1.579 -9.538 1.00 0.00 H new ATOM 0 HA VAL A 9 -3.063 4.478 -9.850 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.221 2.705 -7.387 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -3.472 4.761 -6.058 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.869 4.661 -6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -3.116 5.735 -7.505 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -5.442 3.739 -7.146 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -5.166 4.671 -8.637 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.272 2.895 -8.703 1.00 0.00 H new ATOM 94 N PHE A 10 -0.768 5.102 -8.954 1.00 0.00 N ATOM 95 CA PHE A 10 0.635 5.423 -8.721 1.00 0.00 C ATOM 96 C PHE A 10 0.779 6.464 -7.616 1.00 0.00 C ATOM 97 O PHE A 10 0.423 7.629 -7.796 1.00 0.00 O ATOM 98 CB PHE A 10 1.283 5.936 -10.009 1.00 0.00 C ATOM 99 CG PHE A 10 1.448 4.876 -11.061 1.00 0.00 C ATOM 100 CD1 PHE A 10 0.434 4.620 -11.970 1.00 0.00 C ATOM 101 CD2 PHE A 10 2.617 4.136 -11.140 1.00 0.00 C ATOM 102 CE1 PHE A 10 0.583 3.646 -12.939 1.00 0.00 C ATOM 103 CE2 PHE A 10 2.771 3.161 -12.107 1.00 0.00 C ATOM 104 CZ PHE A 10 1.752 2.915 -13.007 1.00 0.00 C ATOM 0 H PHE A 10 -1.371 5.915 -9.082 1.00 0.00 H new ATOM 0 HA PHE A 10 1.143 4.512 -8.405 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.677 6.747 -10.413 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.260 6.357 -9.772 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.483 5.188 -11.921 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.416 4.323 -10.438 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.214 3.457 -13.642 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.687 2.592 -12.159 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.870 2.152 -13.762 1.00 0.00 H new ATOM 114 N ILE A 11 1.302 6.036 -6.472 1.00 0.00 N ATOM 115 CA ILE A 11 1.493 6.931 -5.338 1.00 0.00 C ATOM 116 C ILE A 11 2.897 7.527 -5.338 1.00 0.00 C ATOM 117 O ILE A 11 3.873 6.842 -5.036 1.00 0.00 O ATOM 118 CB ILE A 11 1.257 6.204 -4.000 1.00 0.00 C ATOM 119 CG1 ILE A 11 -0.180 5.684 -3.925 1.00 0.00 C ATOM 120 CG2 ILE A 11 1.553 7.134 -2.833 1.00 0.00 C ATOM 121 CD1 ILE A 11 -1.213 6.782 -3.800 1.00 0.00 C ATOM 0 H ILE A 11 1.601 5.075 -6.306 1.00 0.00 H new ATOM 0 HA ILE A 11 0.760 7.731 -5.442 1.00 0.00 H new ATOM 0 HB ILE A 11 1.935 5.352 -3.940 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.392 5.096 -4.818 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.271 5.012 -3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.382 6.606 -1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.592 7.460 -2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.898 8.003 -2.885 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.209 6.341 -3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.026 7.356 -2.892 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.150 7.441 -4.666 1.00 0.00 H new ATOM 133 N GLU A 12 2.990 8.809 -5.678 1.00 0.00 N ATOM 134 CA GLU A 12 4.275 9.498 -5.717 1.00 0.00 C ATOM 135 C GLU A 12 4.571 10.171 -4.380 1.00 0.00 C ATOM 136 O GLU A 12 3.917 11.143 -4.003 1.00 0.00 O ATOM 137 CB GLU A 12 4.287 10.538 -6.839 1.00 0.00 C ATOM 138 CG GLU A 12 4.481 9.940 -8.222 1.00 0.00 C ATOM 139 CD GLU A 12 5.190 10.885 -9.172 1.00 0.00 C ATOM 140 OE1 GLU A 12 6.247 11.430 -8.789 1.00 0.00 O ATOM 141 OE2 GLU A 12 4.689 11.080 -10.299 1.00 0.00 O ATOM 0 H GLU A 12 2.191 9.391 -5.930 1.00 0.00 H new ATOM 0 HA GLU A 12 5.051 8.757 -5.911 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.348 11.091 -6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.084 11.257 -6.648 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.055 9.017 -8.137 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.509 9.674 -8.638 1.00 0.00 H new ATOM 148 N LYS A 13 5.562 9.646 -3.667 1.00 0.00 N ATOM 149 CA LYS A 13 5.948 10.195 -2.373 1.00 0.00 C ATOM 150 C LYS A 13 7.461 10.375 -2.287 1.00 0.00 C ATOM 151 O LYS A 13 8.177 10.152 -3.263 1.00 0.00 O ATOM 152 CB LYS A 13 5.468 9.280 -1.244 1.00 0.00 C ATOM 153 CG LYS A 13 6.256 7.986 -1.134 1.00 0.00 C ATOM 154 CD LYS A 13 6.086 7.345 0.233 1.00 0.00 C ATOM 155 CE LYS A 13 7.160 6.300 0.496 1.00 0.00 C ATOM 156 NZ LYS A 13 8.506 6.916 0.656 1.00 0.00 N ATOM 0 H LYS A 13 6.113 8.840 -3.964 1.00 0.00 H new ATOM 0 HA LYS A 13 5.477 11.172 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.535 9.818 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.416 9.043 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.926 7.291 -1.906 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.312 8.186 -1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.128 8.114 1.004 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.102 6.881 0.299 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.908 5.739 1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.183 5.587 -0.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.169 6.481 -0.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.445 7.937 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.846 6.761 1.627 1.00 0.00 H new ATOM 170 N GLN A 14 7.939 10.778 -1.114 1.00 0.00 N ATOM 171 CA GLN A 14 9.366 10.987 -0.902 1.00 0.00 C ATOM 172 C GLN A 14 9.975 9.828 -0.120 1.00 0.00 C ATOM 173 O GLN A 14 9.409 9.369 0.872 1.00 0.00 O ATOM 174 CB GLN A 14 9.606 12.302 -0.159 1.00 0.00 C ATOM 175 CG GLN A 14 9.479 13.532 -1.042 1.00 0.00 C ATOM 176 CD GLN A 14 10.077 14.772 -0.406 1.00 0.00 C ATOM 177 OE1 GLN A 14 11.160 15.218 -0.786 1.00 0.00 O ATOM 178 NE2 GLN A 14 9.373 15.335 0.569 1.00 0.00 N ATOM 0 H GLN A 14 7.359 10.966 -0.296 1.00 0.00 H new ATOM 0 HA GLN A 14 9.849 11.037 -1.878 1.00 0.00 H new ATOM 0 HB2 GLN A 14 8.894 12.380 0.663 1.00 0.00 H new ATOM 0 HB3 GLN A 14 10.602 12.283 0.283 1.00 0.00 H new ATOM 0 HG2 GLN A 14 9.973 13.343 -1.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.426 13.712 -1.259 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.480 14.931 0.852 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.725 16.171 1.035 1.00 0.00 H new ATOM 187 N LYS A 15 11.133 9.358 -0.574 1.00 0.00 N ATOM 188 CA LYS A 15 11.820 8.253 0.083 1.00 0.00 C ATOM 189 C LYS A 15 12.043 8.553 1.562 1.00 0.00 C ATOM 190 O LYS A 15 12.241 9.704 1.949 1.00 0.00 O ATOM 191 CB LYS A 15 13.162 7.982 -0.601 1.00 0.00 C ATOM 192 CG LYS A 15 13.026 7.446 -2.015 1.00 0.00 C ATOM 193 CD LYS A 15 14.332 7.563 -2.784 1.00 0.00 C ATOM 194 CE LYS A 15 14.275 6.800 -4.098 1.00 0.00 C ATOM 195 NZ LYS A 15 15.361 7.217 -5.029 1.00 0.00 N ATOM 0 H LYS A 15 11.615 9.726 -1.394 1.00 0.00 H new ATOM 0 HA LYS A 15 11.191 7.367 0.001 1.00 0.00 H new ATOM 0 HB2 LYS A 15 13.741 8.905 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 15 13.727 7.267 -0.003 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.715 6.402 -1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.244 7.995 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 15 14.547 8.613 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 15 15.150 7.179 -2.174 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.356 5.731 -3.901 1.00 0.00 H new ATOM 0 HE3 LYS A 15 13.307 6.964 -4.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 15.288 6.674 -5.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 15.269 8.232 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 16.285 7.037 -4.587 1.00 0.00 H new ATOM 209 N GLY A 16 12.012 7.509 2.385 1.00 0.00 N ATOM 210 CA GLY A 16 12.213 7.682 3.812 1.00 0.00 C ATOM 211 C GLY A 16 10.910 7.874 4.562 1.00 0.00 C ATOM 212 O GLY A 16 10.846 7.657 5.772 1.00 0.00 O ATOM 0 H GLY A 16 11.851 6.546 2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 16 12.733 6.811 4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.858 8.544 3.983 1.00 0.00 H new ATOM 216 N GLU A 17 9.870 8.284 3.843 1.00 0.00 N ATOM 217 CA GLU A 17 8.563 8.507 4.451 1.00 0.00 C ATOM 218 C GLU A 17 7.653 7.300 4.242 1.00 0.00 C ATOM 219 O GLU A 17 7.866 6.499 3.332 1.00 0.00 O ATOM 220 CB GLU A 17 7.910 9.760 3.863 1.00 0.00 C ATOM 221 CG GLU A 17 8.894 10.883 3.580 1.00 0.00 C ATOM 222 CD GLU A 17 9.426 11.525 4.847 1.00 0.00 C ATOM 223 OE1 GLU A 17 8.715 11.489 5.873 1.00 0.00 O ATOM 224 OE2 GLU A 17 10.551 12.064 4.812 1.00 0.00 O ATOM 0 H GLU A 17 9.907 8.468 2.840 1.00 0.00 H new ATOM 0 HA GLU A 17 8.708 8.650 5.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.400 9.493 2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.148 10.121 4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.728 10.492 2.997 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.407 11.643 2.969 1.00 0.00 H new ATOM 231 N ILE A 18 6.639 7.178 5.092 1.00 0.00 N ATOM 232 CA ILE A 18 5.696 6.070 5.000 1.00 0.00 C ATOM 233 C ILE A 18 4.554 6.397 4.044 1.00 0.00 C ATOM 234 O ILE A 18 4.383 7.546 3.633 1.00 0.00 O ATOM 235 CB ILE A 18 5.109 5.715 6.380 1.00 0.00 C ATOM 236 CG1 ILE A 18 4.417 6.935 6.992 1.00 0.00 C ATOM 237 CG2 ILE A 18 6.202 5.200 7.304 1.00 0.00 C ATOM 238 CD1 ILE A 18 3.427 6.583 8.082 1.00 0.00 C ATOM 0 H ILE A 18 6.449 7.832 5.851 1.00 0.00 H new ATOM 0 HA ILE A 18 6.252 5.214 4.618 1.00 0.00 H new ATOM 0 HB ILE A 18 4.368 4.926 6.252 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.173 7.605 7.401 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.899 7.482 6.204 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.772 4.954 8.275 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.654 4.308 6.871 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.964 5.969 7.430 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.974 7.495 8.471 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.650 5.938 7.673 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.943 6.062 8.888 1.00 0.00 H new ATOM 250 N LEU A 19 3.774 5.381 3.693 1.00 0.00 N ATOM 251 CA LEU A 19 2.646 5.560 2.786 1.00 0.00 C ATOM 252 C LEU A 19 1.507 6.306 3.473 1.00 0.00 C ATOM 253 O LEU A 19 0.454 6.534 2.880 1.00 0.00 O ATOM 254 CB LEU A 19 2.151 4.203 2.282 1.00 0.00 C ATOM 255 CG LEU A 19 1.112 4.241 1.160 1.00 0.00 C ATOM 256 CD1 LEU A 19 1.604 5.101 0.006 1.00 0.00 C ATOM 257 CD2 LEU A 19 0.793 2.833 0.680 1.00 0.00 C ATOM 0 H LEU A 19 3.902 4.424 4.023 1.00 0.00 H new ATOM 0 HA LEU A 19 2.985 6.154 1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.011 3.631 1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.726 3.658 3.125 1.00 0.00 H new ATOM 0 HG LEU A 19 0.197 4.685 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.852 5.116 -0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.780 6.117 0.359 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.533 4.687 -0.386 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.052 2.880 -0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.701 2.362 0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 19 0.396 2.247 1.509 1.00 0.00 H new ATOM 269 N GLY A 20 1.727 6.685 4.728 1.00 0.00 N ATOM 270 CA GLY A 20 0.711 7.403 5.475 1.00 0.00 C ATOM 271 C GLY A 20 -0.693 6.944 5.134 1.00 0.00 C ATOM 272 O GLY A 20 -1.544 7.752 4.761 1.00 0.00 O ATOM 0 H GLY A 20 2.591 6.508 5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.885 7.267 6.542 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.801 8.470 5.271 1.00 0.00 H new ATOM 276 N VAL A 21 -0.935 5.643 5.259 1.00 0.00 N ATOM 277 CA VAL A 21 -2.246 5.078 4.960 1.00 0.00 C ATOM 278 C VAL A 21 -2.472 3.781 5.728 1.00 0.00 C ATOM 279 O VAL A 21 -1.567 2.956 5.856 1.00 0.00 O ATOM 280 CB VAL A 21 -2.408 4.804 3.453 1.00 0.00 C ATOM 281 CG1 VAL A 21 -1.779 3.471 3.081 1.00 0.00 C ATOM 282 CG2 VAL A 21 -3.878 4.837 3.062 1.00 0.00 C ATOM 0 H VAL A 21 -0.241 4.961 5.565 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.987 5.815 5.270 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.890 5.588 2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.904 3.295 2.012 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.717 3.490 3.324 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.265 2.671 3.639 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.975 4.642 1.994 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.420 4.075 3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.293 5.819 3.290 1.00 0.00 H new ATOM 292 N VAL A 22 -3.688 3.606 6.238 1.00 0.00 N ATOM 293 CA VAL A 22 -4.035 2.408 6.993 1.00 0.00 C ATOM 294 C VAL A 22 -4.882 1.456 6.155 1.00 0.00 C ATOM 295 O VAL A 22 -5.725 1.889 5.368 1.00 0.00 O ATOM 296 CB VAL A 22 -4.801 2.759 8.282 1.00 0.00 C ATOM 297 CG1 VAL A 22 -5.105 1.501 9.082 1.00 0.00 C ATOM 298 CG2 VAL A 22 -4.009 3.753 9.117 1.00 0.00 C ATOM 0 H VAL A 22 -4.449 4.279 6.142 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.098 1.919 7.258 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.748 3.223 8.007 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.647 1.769 9.989 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.715 0.826 8.481 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.172 1.005 9.349 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.565 3.990 10.024 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.046 3.318 9.385 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.848 4.665 8.542 1.00 0.00 H new ATOM 308 N ILE A 23 -4.652 0.159 6.329 1.00 0.00 N ATOM 309 CA ILE A 23 -5.396 -0.853 5.589 1.00 0.00 C ATOM 310 C ILE A 23 -5.987 -1.897 6.530 1.00 0.00 C ATOM 311 O ILE A 23 -5.429 -2.181 7.591 1.00 0.00 O ATOM 312 CB ILE A 23 -4.504 -1.560 4.552 1.00 0.00 C ATOM 313 CG1 ILE A 23 -3.312 -2.227 5.241 1.00 0.00 C ATOM 314 CG2 ILE A 23 -4.028 -0.570 3.499 1.00 0.00 C ATOM 315 CD1 ILE A 23 -2.814 -3.464 4.526 1.00 0.00 C ATOM 0 H ILE A 23 -3.957 -0.216 6.975 1.00 0.00 H new ATOM 0 HA ILE A 23 -6.203 -0.336 5.070 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.092 -2.333 4.057 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.497 -1.507 5.315 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.595 -2.495 6.259 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.399 -1.085 2.773 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.890 -0.138 2.990 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.454 0.223 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.968 -3.884 5.071 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.615 -4.202 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.500 -3.199 3.517 1.00 0.00 H new ATOM 327 N VAL A 24 -7.120 -2.469 6.134 1.00 0.00 N ATOM 328 CA VAL A 24 -7.787 -3.484 6.941 1.00 0.00 C ATOM 329 C VAL A 24 -8.334 -4.608 6.067 1.00 0.00 C ATOM 330 O VAL A 24 -8.314 -4.518 4.840 1.00 0.00 O ATOM 331 CB VAL A 24 -8.941 -2.880 7.763 1.00 0.00 C ATOM 332 CG1 VAL A 24 -8.402 -1.927 8.819 1.00 0.00 C ATOM 333 CG2 VAL A 24 -9.932 -2.173 6.850 1.00 0.00 C ATOM 0 H VAL A 24 -7.595 -2.247 5.259 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.039 -3.888 7.623 1.00 0.00 H new ATOM 0 HB VAL A 24 -9.465 -3.689 8.272 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -9.231 -1.510 9.390 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.735 -2.468 9.490 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -7.853 -1.120 8.334 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -10.741 -1.752 7.447 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -9.424 -1.373 6.312 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -10.342 -2.887 6.136 1.00 0.00 H new ATOM 343 N GLU A 25 -8.822 -5.665 6.709 1.00 0.00 N ATOM 344 CA GLU A 25 -9.374 -6.807 5.989 1.00 0.00 C ATOM 345 C GLU A 25 -10.623 -6.406 5.209 1.00 0.00 C ATOM 346 O GLU A 25 -11.578 -5.874 5.776 1.00 0.00 O ATOM 347 CB GLU A 25 -9.709 -7.938 6.963 1.00 0.00 C ATOM 348 CG GLU A 25 -8.520 -8.406 7.785 1.00 0.00 C ATOM 349 CD GLU A 25 -8.693 -9.818 8.310 1.00 0.00 C ATOM 350 OE1 GLU A 25 -9.447 -9.999 9.289 1.00 0.00 O ATOM 351 OE2 GLU A 25 -8.076 -10.743 7.742 1.00 0.00 O ATOM 0 H GLU A 25 -8.846 -5.754 7.725 1.00 0.00 H new ATOM 0 HA GLU A 25 -8.622 -7.157 5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -10.497 -7.604 7.638 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -10.107 -8.783 6.402 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.619 -8.358 7.174 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.373 -7.726 8.624 1.00 0.00 H new ATOM 358 N SER A 26 -10.607 -6.664 3.905 1.00 0.00 N ATOM 359 CA SER A 26 -11.735 -6.326 3.045 1.00 0.00 C ATOM 360 C SER A 26 -12.785 -7.433 3.068 1.00 0.00 C ATOM 361 O SER A 26 -13.478 -7.667 2.079 1.00 0.00 O ATOM 362 CB SER A 26 -11.258 -6.089 1.611 1.00 0.00 C ATOM 363 OG SER A 26 -10.140 -5.219 1.583 1.00 0.00 O ATOM 0 H SER A 26 -9.825 -7.106 3.421 1.00 0.00 H new ATOM 0 HA SER A 26 -12.188 -5.410 3.425 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.994 -7.041 1.150 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.069 -5.663 1.020 1.00 0.00 H new ATOM 0 HG SER A 26 -9.736 -5.234 0.690 1.00 0.00 H new ATOM 437 N LEU A 32 -12.924 -10.398 -3.391 1.00 0.00 N ATOM 438 CA LEU A 32 -11.511 -10.649 -3.130 1.00 0.00 C ATOM 439 C LEU A 32 -11.062 -9.952 -1.849 1.00 0.00 C ATOM 440 O LEU A 32 -10.670 -8.785 -1.853 1.00 0.00 O ATOM 441 CB LEU A 32 -10.662 -10.171 -4.309 1.00 0.00 C ATOM 442 CG LEU A 32 -10.696 -11.049 -5.560 1.00 0.00 C ATOM 443 CD1 LEU A 32 -10.158 -12.438 -5.252 1.00 0.00 C ATOM 444 CD2 LEU A 32 -12.110 -11.133 -6.115 1.00 0.00 C ATOM 0 HA LEU A 32 -11.375 -11.723 -3.004 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -10.990 -9.169 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.628 -10.088 -3.976 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.057 -10.594 -6.317 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.190 -13.049 -6.154 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.128 -12.360 -4.903 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.770 -12.902 -4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.115 -11.762 -7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.771 -11.564 -5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.459 -10.134 -6.375 1.00 0.00 H new ATOM 456 N PRO A 33 -11.118 -10.684 -0.726 1.00 0.00 N ATOM 457 CA PRO A 33 -10.718 -10.158 0.582 1.00 0.00 C ATOM 458 C PRO A 33 -9.212 -9.939 0.683 1.00 0.00 C ATOM 459 O PRO A 33 -8.484 -10.787 1.199 1.00 0.00 O ATOM 460 CB PRO A 33 -11.166 -11.251 1.556 1.00 0.00 C ATOM 461 CG PRO A 33 -11.183 -12.499 0.742 1.00 0.00 C ATOM 462 CD PRO A 33 -11.575 -12.082 -0.648 1.00 0.00 C ATOM 0 HA PRO A 33 -11.161 -9.182 0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.479 -11.337 2.398 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -12.151 -11.034 1.969 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -10.205 -12.979 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.893 -13.220 1.148 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.096 -12.704 -1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.651 -12.162 -0.803 1.00 0.00 H new ATOM 470 N THR A 34 -8.751 -8.795 0.188 1.00 0.00 N ATOM 471 CA THR A 34 -7.332 -8.465 0.222 1.00 0.00 C ATOM 472 C THR A 34 -7.034 -7.430 1.301 1.00 0.00 C ATOM 473 O THR A 34 -6.502 -7.759 2.361 1.00 0.00 O ATOM 474 CB THR A 34 -6.847 -7.926 -1.138 1.00 0.00 C ATOM 475 OG1 THR A 34 -7.552 -6.724 -1.467 1.00 0.00 O ATOM 476 CG2 THR A 34 -7.056 -8.959 -2.234 1.00 0.00 C ATOM 0 H THR A 34 -9.340 -8.081 -0.241 1.00 0.00 H new ATOM 0 HA THR A 34 -6.799 -9.388 0.450 1.00 0.00 H new ATOM 0 HB THR A 34 -5.781 -7.712 -1.061 1.00 0.00 H new ATOM 0 HG1 THR A 34 -6.994 -6.167 -2.049 1.00 0.00 H new ATOM 0 HG21 THR A 34 -6.706 -8.557 -3.185 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.495 -9.862 -1.994 1.00 0.00 H new ATOM 0 HG23 THR A 34 -8.116 -9.200 -2.310 1.00 0.00 H new ATOM 484 N VAL A 35 -7.380 -6.177 1.024 1.00 0.00 N ATOM 485 CA VAL A 35 -7.152 -5.093 1.973 1.00 0.00 C ATOM 486 C VAL A 35 -7.734 -3.781 1.459 1.00 0.00 C ATOM 487 O VAL A 35 -7.644 -3.474 0.270 1.00 0.00 O ATOM 488 CB VAL A 35 -5.649 -4.900 2.253 1.00 0.00 C ATOM 489 CG1 VAL A 35 -5.208 -5.772 3.419 1.00 0.00 C ATOM 490 CG2 VAL A 35 -4.832 -5.208 1.008 1.00 0.00 C ATOM 0 H VAL A 35 -7.819 -5.887 0.150 1.00 0.00 H new ATOM 0 HA VAL A 35 -7.654 -5.372 2.899 1.00 0.00 H new ATOM 0 HB VAL A 35 -5.478 -3.858 2.524 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.144 -5.623 3.603 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.772 -5.499 4.311 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -5.392 -6.819 3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.773 -5.067 1.224 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.006 -6.240 0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.131 -4.538 0.202 1.00 0.00 H new ATOM 500 N ILE A 36 -8.330 -3.011 2.363 1.00 0.00 N ATOM 501 CA ILE A 36 -8.926 -1.731 2.002 1.00 0.00 C ATOM 502 C ILE A 36 -8.451 -0.621 2.933 1.00 0.00 C ATOM 503 O ILE A 36 -8.102 -0.872 4.087 1.00 0.00 O ATOM 504 CB ILE A 36 -10.464 -1.795 2.039 1.00 0.00 C ATOM 505 CG1 ILE A 36 -10.936 -2.472 3.327 1.00 0.00 C ATOM 506 CG2 ILE A 36 -10.993 -2.535 0.820 1.00 0.00 C ATOM 507 CD1 ILE A 36 -12.420 -2.323 3.579 1.00 0.00 C ATOM 0 H ILE A 36 -8.413 -3.251 3.351 1.00 0.00 H new ATOM 0 HA ILE A 36 -8.605 -1.510 0.984 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.856 -0.778 2.020 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -10.688 -3.532 3.282 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -10.388 -2.052 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -12.082 -2.572 0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -10.681 -2.014 -0.085 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -10.596 -3.550 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -12.684 -2.827 4.509 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -12.672 -1.265 3.656 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -12.976 -2.769 2.754 1.00 0.00 H new ATOM 519 N ILE A 37 -8.443 0.607 2.426 1.00 0.00 N ATOM 520 CA ILE A 37 -8.014 1.756 3.214 1.00 0.00 C ATOM 521 C ILE A 37 -8.990 2.038 4.351 1.00 0.00 C ATOM 522 O ILE A 37 -10.155 2.361 4.118 1.00 0.00 O ATOM 523 CB ILE A 37 -7.881 3.019 2.342 1.00 0.00 C ATOM 524 CG1 ILE A 37 -7.084 2.708 1.074 1.00 0.00 C ATOM 525 CG2 ILE A 37 -7.219 4.139 3.130 1.00 0.00 C ATOM 526 CD1 ILE A 37 -7.941 2.230 -0.077 1.00 0.00 C ATOM 0 H ILE A 37 -8.729 0.832 1.473 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.038 1.507 3.629 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.878 3.348 2.050 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.543 3.603 0.766 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.338 1.947 1.301 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -7.132 5.025 2.501 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -7.824 4.374 4.006 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -6.226 3.822 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.309 2.029 -0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -8.462 1.317 0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.670 2.999 -0.331 1.00 0.00 H new ATOM 538 N ALA A 38 -8.507 1.915 5.583 1.00 0.00 N ATOM 539 CA ALA A 38 -9.335 2.160 6.757 1.00 0.00 C ATOM 540 C ALA A 38 -9.236 3.614 7.205 1.00 0.00 C ATOM 541 O ALA A 38 -10.148 4.141 7.841 1.00 0.00 O ATOM 542 CB ALA A 38 -8.933 1.228 7.890 1.00 0.00 C ATOM 0 H ALA A 38 -7.546 1.647 5.794 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.372 1.960 6.488 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.560 1.422 8.760 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -9.062 0.193 7.573 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.888 1.400 8.149 1.00 0.00 H new ATOM 548 N ASN A 39 -8.123 4.258 6.868 1.00 0.00 N ATOM 549 CA ASN A 39 -7.905 5.652 7.237 1.00 0.00 C ATOM 550 C ASN A 39 -6.659 6.207 6.554 1.00 0.00 C ATOM 551 O ASN A 39 -5.735 5.463 6.227 1.00 0.00 O ATOM 552 CB ASN A 39 -7.769 5.784 8.755 1.00 0.00 C ATOM 553 CG ASN A 39 -8.231 7.137 9.262 1.00 0.00 C ATOM 554 OD1 ASN A 39 -7.409 8.158 9.054 1.00 0.00 O flip ATOM 555 ND2 ASN A 39 -9.315 7.261 9.833 1.00 0.00 N flip ATOM 0 H ASN A 39 -7.358 3.837 6.340 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.768 6.229 6.904 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.351 5.000 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.728 5.629 9.039 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.915 6.448 9.971 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.613 8.177 10.168 1.00 0.00 H new ATOM 562 N MET A 40 -6.642 7.518 6.341 1.00 0.00 N ATOM 563 CA MET A 40 -5.509 8.174 5.698 1.00 0.00 C ATOM 564 C MET A 40 -4.881 9.209 6.626 1.00 0.00 C ATOM 565 O MET A 40 -5.585 9.935 7.327 1.00 0.00 O ATOM 566 CB MET A 40 -5.951 8.842 4.394 1.00 0.00 C ATOM 567 CG MET A 40 -6.205 7.858 3.263 1.00 0.00 C ATOM 568 SD MET A 40 -6.616 8.677 1.710 1.00 0.00 S ATOM 569 CE MET A 40 -7.972 7.657 1.138 1.00 0.00 C ATOM 0 H MET A 40 -7.400 8.148 6.604 1.00 0.00 H new ATOM 0 HA MET A 40 -4.761 7.413 5.473 1.00 0.00 H new ATOM 0 HB2 MET A 40 -6.860 9.414 4.578 1.00 0.00 H new ATOM 0 HB3 MET A 40 -5.186 9.552 4.082 1.00 0.00 H new ATOM 0 HG2 MET A 40 -5.320 7.239 3.120 1.00 0.00 H new ATOM 0 HG3 MET A 40 -7.019 7.190 3.544 1.00 0.00 H new ATOM 0 HE1 MET A 40 -8.103 7.795 0.065 1.00 0.00 H new ATOM 0 HE2 MET A 40 -7.752 6.610 1.345 1.00 0.00 H new ATOM 0 HE3 MET A 40 -8.887 7.945 1.655 1.00 0.00 H new ATOM 579 N MET A 41 -3.554 9.270 6.624 1.00 0.00 N ATOM 580 CA MET A 41 -2.832 10.218 7.466 1.00 0.00 C ATOM 581 C MET A 41 -3.165 11.654 7.076 1.00 0.00 C ATOM 582 O MET A 41 -3.551 11.926 5.939 1.00 0.00 O ATOM 583 CB MET A 41 -1.324 9.983 7.358 1.00 0.00 C ATOM 584 CG MET A 41 -0.526 10.636 8.474 1.00 0.00 C ATOM 585 SD MET A 41 -0.663 9.748 10.037 1.00 0.00 S ATOM 586 CE MET A 41 -0.001 8.148 9.576 1.00 0.00 C ATOM 0 H MET A 41 -2.957 8.675 6.050 1.00 0.00 H new ATOM 0 HA MET A 41 -3.143 10.060 8.499 1.00 0.00 H new ATOM 0 HB2 MET A 41 -1.130 8.910 7.364 1.00 0.00 H new ATOM 0 HB3 MET A 41 -0.973 10.365 6.400 1.00 0.00 H new ATOM 0 HG2 MET A 41 0.523 10.690 8.182 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.872 11.661 8.611 1.00 0.00 H new ATOM 0 HE1 MET A 41 0.441 7.671 10.451 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.803 7.521 9.188 1.00 0.00 H new ATOM 0 HE3 MET A 41 0.762 8.277 8.809 1.00 0.00 H new ATOM 596 N HIS A 42 -3.012 12.571 8.026 1.00 0.00 N ATOM 597 CA HIS A 42 -3.296 13.981 7.781 1.00 0.00 C ATOM 598 C HIS A 42 -2.078 14.686 7.192 1.00 0.00 C ATOM 599 O HIS A 42 -1.434 15.494 7.860 1.00 0.00 O ATOM 600 CB HIS A 42 -3.722 14.670 9.077 1.00 0.00 C ATOM 601 CG HIS A 42 -4.757 13.910 9.848 1.00 0.00 C ATOM 602 ND1 HIS A 42 -6.031 13.678 9.371 1.00 0.00 N ATOM 603 CD2 HIS A 42 -4.701 13.325 11.067 1.00 0.00 C ATOM 604 CE1 HIS A 42 -6.713 12.985 10.266 1.00 0.00 C ATOM 605 NE2 HIS A 42 -5.929 12.758 11.304 1.00 0.00 N ATOM 0 H HIS A 42 -2.693 12.363 8.972 1.00 0.00 H new ATOM 0 HA HIS A 42 -4.112 14.042 7.061 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -2.845 14.814 9.707 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -4.111 15.660 8.841 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -3.849 13.307 11.730 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -7.738 12.659 10.165 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -6.193 12.245 12.145 1.00 0.00 H new ATOM 614 N GLY A 43 -1.767 14.374 5.938 1.00 0.00 N ATOM 615 CA GLY A 43 -0.626 14.985 5.282 1.00 0.00 C ATOM 616 C GLY A 43 0.313 13.961 4.677 1.00 0.00 C ATOM 617 O GLY A 43 1.453 14.277 4.340 1.00 0.00 O ATOM 0 H GLY A 43 -2.285 13.709 5.364 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.978 15.657 4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.079 15.593 6.003 1.00 0.00 H new ATOM 621 N GLY A 44 -0.166 12.728 4.541 1.00 0.00 N ATOM 622 CA GLY A 44 0.652 11.672 3.974 1.00 0.00 C ATOM 623 C GLY A 44 0.599 11.647 2.460 1.00 0.00 C ATOM 624 O GLY A 44 -0.075 12.459 1.827 1.00 0.00 O ATOM 0 H GLY A 44 -1.106 12.442 4.814 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.685 11.804 4.296 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.318 10.710 4.362 1.00 0.00 H new ATOM 628 N PRO A 45 1.326 10.696 1.854 1.00 0.00 N ATOM 629 CA PRO A 45 1.376 10.545 0.397 1.00 0.00 C ATOM 630 C PRO A 45 0.057 10.043 -0.180 1.00 0.00 C ATOM 631 O PRO A 45 -0.387 10.503 -1.231 1.00 0.00 O ATOM 632 CB PRO A 45 2.482 9.508 0.185 1.00 0.00 C ATOM 633 CG PRO A 45 2.516 8.726 1.453 1.00 0.00 C ATOM 634 CD PRO A 45 2.154 9.693 2.546 1.00 0.00 C ATOM 0 HA PRO A 45 1.562 11.495 -0.105 1.00 0.00 H new ATOM 0 HB2 PRO A 45 2.265 8.867 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 45 3.441 9.987 -0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 45 1.811 7.895 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.505 8.299 1.622 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.604 9.203 3.350 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.040 10.143 2.994 1.00 0.00 H new ATOM 642 N ALA A 46 -0.565 9.096 0.515 1.00 0.00 N ATOM 643 CA ALA A 46 -1.834 8.532 0.073 1.00 0.00 C ATOM 644 C ALA A 46 -2.953 9.565 0.161 1.00 0.00 C ATOM 645 O ALA A 46 -3.834 9.613 -0.696 1.00 0.00 O ATOM 646 CB ALA A 46 -2.182 7.302 0.898 1.00 0.00 C ATOM 0 H ALA A 46 -0.210 8.703 1.387 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.728 8.236 -0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.132 6.892 0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.400 6.552 0.781 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -2.264 7.580 1.949 1.00 0.00 H new ATOM 652 N GLU A 47 -2.912 10.387 1.205 1.00 0.00 N ATOM 653 CA GLU A 47 -3.924 11.417 1.405 1.00 0.00 C ATOM 654 C GLU A 47 -3.794 12.519 0.357 1.00 0.00 C ATOM 655 O GLU A 47 -4.790 13.097 -0.079 1.00 0.00 O ATOM 656 CB GLU A 47 -3.804 12.016 2.808 1.00 0.00 C ATOM 657 CG GLU A 47 -4.643 13.266 3.010 1.00 0.00 C ATOM 658 CD GLU A 47 -6.072 12.952 3.410 1.00 0.00 C ATOM 659 OE1 GLU A 47 -6.810 12.386 2.578 1.00 0.00 O ATOM 660 OE2 GLU A 47 -6.451 13.273 4.556 1.00 0.00 O ATOM 0 H GLU A 47 -2.190 10.360 1.924 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.904 10.952 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.102 11.266 3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.759 12.255 3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.183 13.887 3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.647 13.849 2.089 1.00 0.00 H new ATOM 667 N LYS A 48 -2.560 12.805 -0.042 1.00 0.00 N ATOM 668 CA LYS A 48 -2.297 13.836 -1.039 1.00 0.00 C ATOM 669 C LYS A 48 -2.441 13.277 -2.451 1.00 0.00 C ATOM 670 O LYS A 48 -2.867 13.981 -3.366 1.00 0.00 O ATOM 671 CB LYS A 48 -0.892 14.413 -0.848 1.00 0.00 C ATOM 672 CG LYS A 48 -0.829 15.534 0.175 1.00 0.00 C ATOM 673 CD LYS A 48 0.598 16.006 0.398 1.00 0.00 C ATOM 674 CE LYS A 48 1.334 15.109 1.381 1.00 0.00 C ATOM 675 NZ LYS A 48 2.589 15.740 1.875 1.00 0.00 N ATOM 0 H LYS A 48 -1.725 12.337 0.310 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.031 14.631 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.219 13.613 -0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.528 14.785 -1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.441 16.370 -0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.251 15.190 1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.131 16.020 -0.553 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.590 17.029 0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.683 14.885 2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.570 14.160 0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.718 15.515 2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.398 15.375 1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.529 16.771 1.756 1.00 0.00 H new ATOM 689 N SER A 49 -2.085 12.008 -2.619 1.00 0.00 N ATOM 690 CA SER A 49 -2.172 11.355 -3.920 1.00 0.00 C ATOM 691 C SER A 49 -3.600 11.403 -4.457 1.00 0.00 C ATOM 692 O SER A 49 -3.821 11.636 -5.644 1.00 0.00 O ATOM 693 CB SER A 49 -1.702 9.903 -3.819 1.00 0.00 C ATOM 694 OG SER A 49 -2.582 9.136 -3.016 1.00 0.00 O ATOM 0 H SER A 49 -1.733 11.411 -1.870 1.00 0.00 H new ATOM 0 HA SER A 49 -1.523 11.892 -4.612 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.642 9.467 -4.816 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.698 9.871 -3.396 1.00 0.00 H new ATOM 0 HG SER A 49 -2.950 9.700 -2.304 1.00 0.00 H new ATOM 700 N GLY A 50 -4.566 11.180 -3.571 1.00 0.00 N ATOM 701 CA GLY A 50 -5.960 11.202 -3.973 1.00 0.00 C ATOM 702 C GLY A 50 -6.287 10.128 -4.992 1.00 0.00 C ATOM 703 O GLY A 50 -7.296 10.211 -5.692 1.00 0.00 O ATOM 0 H GLY A 50 -4.408 10.985 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -6.591 11.068 -3.094 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.199 12.180 -4.391 1.00 0.00 H new ATOM 707 N LYS A 51 -5.429 9.116 -5.078 1.00 0.00 N ATOM 708 CA LYS A 51 -5.630 8.020 -6.019 1.00 0.00 C ATOM 709 C LYS A 51 -6.581 6.976 -5.443 1.00 0.00 C ATOM 710 O LYS A 51 -7.253 6.258 -6.185 1.00 0.00 O ATOM 711 CB LYS A 51 -4.290 7.369 -6.368 1.00 0.00 C ATOM 712 CG LYS A 51 -3.236 8.357 -6.836 1.00 0.00 C ATOM 713 CD LYS A 51 -3.287 8.554 -8.342 1.00 0.00 C ATOM 714 CE LYS A 51 -4.226 9.688 -8.724 1.00 0.00 C ATOM 715 NZ LYS A 51 -4.079 10.071 -10.156 1.00 0.00 N ATOM 0 H LYS A 51 -4.588 9.032 -4.507 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.075 8.429 -6.926 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.915 6.838 -5.493 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.450 6.625 -7.148 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.387 9.315 -6.337 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.247 8.000 -6.548 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.286 8.767 -8.716 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -3.616 7.631 -8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -5.256 9.387 -8.532 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -4.025 10.554 -8.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.736 10.847 -10.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.103 10.383 -10.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -4.296 9.252 -10.759 1.00 0.00 H new ATOM 729 N LEU A 52 -6.634 6.897 -4.118 1.00 0.00 N ATOM 730 CA LEU A 52 -7.504 5.941 -3.443 1.00 0.00 C ATOM 731 C LEU A 52 -8.583 6.660 -2.639 1.00 0.00 C ATOM 732 O LEU A 52 -8.667 7.887 -2.654 1.00 0.00 O ATOM 733 CB LEU A 52 -6.684 5.037 -2.522 1.00 0.00 C ATOM 734 CG LEU A 52 -5.437 5.667 -1.899 1.00 0.00 C ATOM 735 CD1 LEU A 52 -4.376 5.912 -2.960 1.00 0.00 C ATOM 736 CD2 LEU A 52 -5.794 6.964 -1.188 1.00 0.00 C ATOM 0 H LEU A 52 -6.085 7.484 -3.490 1.00 0.00 H new ATOM 0 HA LEU A 52 -7.990 5.330 -4.204 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -7.331 4.689 -1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -6.378 4.157 -3.088 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.031 4.973 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.496 6.361 -2.498 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.099 4.965 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -4.770 6.586 -3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.895 7.399 -0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -6.225 7.665 -1.903 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.518 6.759 -0.400 1.00 0.00 H new ATOM 748 N ASN A 53 -9.405 5.887 -1.937 1.00 0.00 N ATOM 749 CA ASN A 53 -10.477 6.450 -1.125 1.00 0.00 C ATOM 750 C ASN A 53 -10.874 5.492 -0.007 1.00 0.00 C ATOM 751 O ASN A 53 -10.767 4.274 -0.153 1.00 0.00 O ATOM 752 CB ASN A 53 -11.694 6.765 -1.998 1.00 0.00 C ATOM 753 CG ASN A 53 -11.308 7.120 -3.421 1.00 0.00 C ATOM 754 OD1 ASN A 53 -10.720 6.164 -4.130 1.00 0.00 O flip ATOM 755 ND2 ASN A 53 -11.537 8.241 -3.877 1.00 0.00 N flip ATOM 0 H ASN A 53 -9.349 4.869 -1.914 1.00 0.00 H new ATOM 0 HA ASN A 53 -10.111 7.373 -0.675 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -12.362 5.904 -2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -12.249 7.593 -1.558 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -11.991 8.945 -3.295 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -11.272 8.465 -4.836 1.00 0.00 H new ATOM 762 N ILE A 54 -11.333 6.050 1.109 1.00 0.00 N ATOM 763 CA ILE A 54 -11.747 5.245 2.251 1.00 0.00 C ATOM 764 C ILE A 54 -12.772 4.193 1.839 1.00 0.00 C ATOM 765 O ILE A 54 -13.937 4.506 1.601 1.00 0.00 O ATOM 766 CB ILE A 54 -12.346 6.119 3.368 1.00 0.00 C ATOM 767 CG1 ILE A 54 -11.340 7.185 3.806 1.00 0.00 C ATOM 768 CG2 ILE A 54 -12.760 5.256 4.551 1.00 0.00 C ATOM 769 CD1 ILE A 54 -10.107 6.615 4.472 1.00 0.00 C ATOM 0 H ILE A 54 -11.427 7.056 1.246 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.853 4.749 2.629 1.00 0.00 H new ATOM 0 HB ILE A 54 -13.233 6.620 2.981 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -11.037 7.766 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.829 7.874 4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -13.182 5.888 5.333 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -13.507 4.531 4.228 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.888 4.730 4.941 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -9.438 7.428 4.756 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -10.399 6.058 5.362 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -9.594 5.949 3.779 1.00 0.00 H new ATOM 781 N GLY A 55 -12.328 2.942 1.758 1.00 0.00 N ATOM 782 CA GLY A 55 -13.219 1.862 1.377 1.00 0.00 C ATOM 783 C GLY A 55 -12.703 1.077 0.188 1.00 0.00 C ATOM 784 O GLY A 55 -13.102 -0.067 -0.030 1.00 0.00 O ATOM 0 H GLY A 55 -11.367 2.658 1.949 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -13.351 1.188 2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.201 2.272 1.140 1.00 0.00 H new ATOM 788 N ASP A 56 -11.814 1.692 -0.584 1.00 0.00 N ATOM 789 CA ASP A 56 -11.242 1.043 -1.759 1.00 0.00 C ATOM 790 C ASP A 56 -10.275 -0.064 -1.351 1.00 0.00 C ATOM 791 O ASP A 56 -9.568 0.054 -0.351 1.00 0.00 O ATOM 792 CB ASP A 56 -10.523 2.069 -2.635 1.00 0.00 C ATOM 793 CG ASP A 56 -11.439 2.691 -3.670 1.00 0.00 C ATOM 794 OD1 ASP A 56 -12.607 2.976 -3.333 1.00 0.00 O ATOM 795 OD2 ASP A 56 -10.988 2.891 -4.818 1.00 0.00 O ATOM 0 H ASP A 56 -11.474 2.639 -0.418 1.00 0.00 H new ATOM 0 HA ASP A 56 -12.056 0.597 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -10.108 2.854 -2.003 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -9.684 1.588 -3.139 1.00 0.00 H new ATOM 800 N GLN A 57 -10.251 -1.139 -2.132 1.00 0.00 N ATOM 801 CA GLN A 57 -9.372 -2.268 -1.851 1.00 0.00 C ATOM 802 C GLN A 57 -8.217 -2.319 -2.845 1.00 0.00 C ATOM 803 O GLN A 57 -8.338 -1.850 -3.977 1.00 0.00 O ATOM 804 CB GLN A 57 -10.159 -3.579 -1.898 1.00 0.00 C ATOM 805 CG GLN A 57 -10.161 -4.239 -3.267 1.00 0.00 C ATOM 806 CD GLN A 57 -11.336 -5.176 -3.462 1.00 0.00 C ATOM 807 OE1 GLN A 57 -12.350 -4.803 -4.055 1.00 0.00 O ATOM 808 NE2 GLN A 57 -11.208 -6.400 -2.964 1.00 0.00 N ATOM 0 H GLN A 57 -10.830 -1.252 -2.964 1.00 0.00 H new ATOM 0 HA GLN A 57 -8.961 -2.135 -0.850 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -9.737 -4.272 -1.170 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -11.188 -3.386 -1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -10.184 -3.468 -4.037 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -9.233 -4.794 -3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -10.351 -6.667 -2.480 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -11.967 -7.074 -3.065 1.00 0.00 H new ATOM 817 N ILE A 58 -7.098 -2.891 -2.414 1.00 0.00 N ATOM 818 CA ILE A 58 -5.921 -3.004 -3.267 1.00 0.00 C ATOM 819 C ILE A 58 -5.811 -4.400 -3.871 1.00 0.00 C ATOM 820 O ILE A 58 -5.470 -5.360 -3.182 1.00 0.00 O ATOM 821 CB ILE A 58 -4.629 -2.690 -2.489 1.00 0.00 C ATOM 822 CG1 ILE A 58 -4.802 -1.413 -1.664 1.00 0.00 C ATOM 823 CG2 ILE A 58 -3.454 -2.554 -3.446 1.00 0.00 C ATOM 824 CD1 ILE A 58 -3.622 -1.107 -0.770 1.00 0.00 C ATOM 0 H ILE A 58 -6.981 -3.283 -1.480 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.040 -2.273 -4.067 1.00 0.00 H new ATOM 0 HB ILE A 58 -4.423 -3.515 -1.807 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -4.963 -0.573 -2.339 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -5.698 -1.505 -1.050 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -2.549 -2.332 -2.881 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -3.321 -3.487 -3.993 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -3.650 -1.745 -4.150 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -3.814 -0.189 -0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.473 -1.929 -0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -2.727 -0.982 -1.379 1.00 0.00 H new ATOM 836 N MET A 59 -6.102 -4.504 -5.164 1.00 0.00 N ATOM 837 CA MET A 59 -6.033 -5.783 -5.862 1.00 0.00 C ATOM 838 C MET A 59 -4.627 -6.370 -5.782 1.00 0.00 C ATOM 839 O MET A 59 -4.457 -7.579 -5.622 1.00 0.00 O ATOM 840 CB MET A 59 -6.445 -5.612 -7.325 1.00 0.00 C ATOM 841 CG MET A 59 -7.945 -5.711 -7.549 1.00 0.00 C ATOM 842 SD MET A 59 -8.478 -7.384 -7.957 1.00 0.00 S ATOM 843 CE MET A 59 -8.743 -8.063 -6.321 1.00 0.00 C ATOM 0 H MET A 59 -6.388 -3.719 -5.749 1.00 0.00 H new ATOM 0 HA MET A 59 -6.724 -6.472 -5.376 1.00 0.00 H new ATOM 0 HB2 MET A 59 -6.096 -4.643 -7.681 1.00 0.00 H new ATOM 0 HB3 MET A 59 -5.945 -6.372 -7.926 1.00 0.00 H new ATOM 0 HG2 MET A 59 -8.465 -5.377 -6.651 1.00 0.00 H new ATOM 0 HG3 MET A 59 -8.233 -5.036 -8.354 1.00 0.00 H new ATOM 0 HE1 MET A 59 -8.018 -8.856 -6.134 1.00 0.00 H new ATOM 0 HE2 MET A 59 -8.620 -7.276 -5.576 1.00 0.00 H new ATOM 0 HE3 MET A 59 -9.752 -8.471 -6.255 1.00 0.00 H new ATOM 853 N SER A 60 -3.622 -5.507 -5.896 1.00 0.00 N ATOM 854 CA SER A 60 -2.232 -5.941 -5.841 1.00 0.00 C ATOM 855 C SER A 60 -1.301 -4.755 -5.605 1.00 0.00 C ATOM 856 O SER A 60 -1.710 -3.600 -5.718 1.00 0.00 O ATOM 857 CB SER A 60 -1.847 -6.657 -7.137 1.00 0.00 C ATOM 858 OG SER A 60 -2.191 -5.878 -8.270 1.00 0.00 O ATOM 0 H SER A 60 -3.745 -4.503 -6.027 1.00 0.00 H new ATOM 0 HA SER A 60 -2.127 -6.634 -5.007 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.776 -6.858 -7.141 1.00 0.00 H new ATOM 0 HB3 SER A 60 -2.352 -7.622 -7.188 1.00 0.00 H new ATOM 0 HG SER A 60 -1.934 -6.356 -9.086 1.00 0.00 H new ATOM 864 N ILE A 61 -0.047 -5.051 -5.279 1.00 0.00 N ATOM 865 CA ILE A 61 0.942 -4.010 -5.029 1.00 0.00 C ATOM 866 C ILE A 61 2.157 -4.178 -5.935 1.00 0.00 C ATOM 867 O ILE A 61 2.993 -5.053 -5.714 1.00 0.00 O ATOM 868 CB ILE A 61 1.406 -4.016 -3.560 1.00 0.00 C ATOM 869 CG1 ILE A 61 0.318 -3.433 -2.656 1.00 0.00 C ATOM 870 CG2 ILE A 61 2.701 -3.232 -3.411 1.00 0.00 C ATOM 871 CD1 ILE A 61 0.379 -3.940 -1.233 1.00 0.00 C ATOM 0 H ILE A 61 0.308 -6.002 -5.182 1.00 0.00 H new ATOM 0 HA ILE A 61 0.459 -3.057 -5.245 1.00 0.00 H new ATOM 0 HB ILE A 61 1.590 -5.047 -3.257 1.00 0.00 H new ATOM 0 HG12 ILE A 61 0.406 -2.347 -2.650 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -0.659 -3.672 -3.077 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.016 -3.245 -2.368 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.475 -3.687 -4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 61 2.541 -2.202 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.421 -3.485 -0.650 1.00 0.00 H new ATOM 0 HD12 ILE A 61 0.261 -5.024 -1.227 1.00 0.00 H new ATOM 0 HD13 ILE A 61 1.342 -3.678 -0.794 1.00 0.00 H new ATOM 883 N ASN A 62 2.249 -3.330 -6.954 1.00 0.00 N ATOM 884 CA ASN A 62 3.364 -3.384 -7.894 1.00 0.00 C ATOM 885 C ASN A 62 3.397 -4.724 -8.623 1.00 0.00 C ATOM 886 O ASN A 62 4.457 -5.189 -9.040 1.00 0.00 O ATOM 887 CB ASN A 62 4.687 -3.156 -7.161 1.00 0.00 C ATOM 888 CG ASN A 62 5.018 -1.684 -7.009 1.00 0.00 C ATOM 889 OD1 ASN A 62 4.644 -0.862 -7.847 1.00 0.00 O ATOM 890 ND2 ASN A 62 5.723 -1.343 -5.937 1.00 0.00 N ATOM 0 H ASN A 62 1.566 -2.598 -7.150 1.00 0.00 H new ATOM 0 HA ASN A 62 3.224 -2.593 -8.631 1.00 0.00 H new ATOM 0 HB2 ASN A 62 4.637 -3.618 -6.175 1.00 0.00 H new ATOM 0 HB3 ASN A 62 5.491 -3.652 -7.705 1.00 0.00 H new ATOM 0 HD21 ASN A 62 5.976 -0.367 -5.782 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.012 -2.057 -5.268 1.00 0.00 H new ATOM 897 N GLY A 63 2.228 -5.340 -8.772 1.00 0.00 N ATOM 898 CA GLY A 63 2.146 -6.619 -9.451 1.00 0.00 C ATOM 899 C GLY A 63 2.147 -7.789 -8.486 1.00 0.00 C ATOM 900 O GLY A 63 2.333 -8.937 -8.890 1.00 0.00 O ATOM 0 H GLY A 63 1.337 -4.976 -8.435 1.00 0.00 H new ATOM 0 HA2 GLY A 63 1.238 -6.650 -10.053 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.987 -6.717 -10.137 1.00 0.00 H new ATOM 904 N THR A 64 1.942 -7.497 -7.205 1.00 0.00 N ATOM 905 CA THR A 64 1.924 -8.532 -6.179 1.00 0.00 C ATOM 906 C THR A 64 0.517 -8.736 -5.629 1.00 0.00 C ATOM 907 O THR A 64 0.028 -7.932 -4.836 1.00 0.00 O ATOM 908 CB THR A 64 2.873 -8.188 -5.016 1.00 0.00 C ATOM 909 OG1 THR A 64 4.220 -8.097 -5.494 1.00 0.00 O ATOM 910 CG2 THR A 64 2.788 -9.238 -3.919 1.00 0.00 C ATOM 0 H THR A 64 1.786 -6.552 -6.854 1.00 0.00 H new ATOM 0 HA THR A 64 2.263 -9.453 -6.653 1.00 0.00 H new ATOM 0 HB THR A 64 2.570 -7.227 -4.600 1.00 0.00 H new ATOM 0 HG1 THR A 64 4.817 -7.876 -4.749 1.00 0.00 H new ATOM 0 HG21 THR A 64 3.467 -8.973 -3.109 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.768 -9.284 -3.537 1.00 0.00 H new ATOM 0 HG23 THR A 64 3.068 -10.211 -4.324 1.00 0.00 H new ATOM 918 N SER A 65 -0.129 -9.817 -6.055 1.00 0.00 N ATOM 919 CA SER A 65 -1.482 -10.124 -5.606 1.00 0.00 C ATOM 920 C SER A 65 -1.519 -10.335 -4.096 1.00 0.00 C ATOM 921 O SER A 65 -0.666 -11.021 -3.531 1.00 0.00 O ATOM 922 CB SER A 65 -2.007 -11.372 -6.319 1.00 0.00 C ATOM 923 OG SER A 65 -1.840 -11.266 -7.722 1.00 0.00 O ATOM 0 H SER A 65 0.262 -10.494 -6.710 1.00 0.00 H new ATOM 0 HA SER A 65 -2.121 -9.276 -5.853 1.00 0.00 H new ATOM 0 HB2 SER A 65 -1.480 -12.253 -5.952 1.00 0.00 H new ATOM 0 HB3 SER A 65 -3.062 -11.512 -6.085 1.00 0.00 H new ATOM 0 HG SER A 65 -2.182 -12.076 -8.154 1.00 0.00 H new ATOM 929 N LEU A 66 -2.513 -9.740 -3.446 1.00 0.00 N ATOM 930 CA LEU A 66 -2.663 -9.861 -2.000 1.00 0.00 C ATOM 931 C LEU A 66 -3.856 -10.745 -1.648 1.00 0.00 C ATOM 932 O LEU A 66 -4.149 -10.972 -0.474 1.00 0.00 O ATOM 933 CB LEU A 66 -2.834 -8.479 -1.367 1.00 0.00 C ATOM 934 CG LEU A 66 -2.022 -7.347 -1.998 1.00 0.00 C ATOM 935 CD1 LEU A 66 -2.440 -6.004 -1.420 1.00 0.00 C ATOM 936 CD2 LEU A 66 -0.533 -7.579 -1.791 1.00 0.00 C ATOM 0 H LEU A 66 -3.227 -9.169 -3.897 1.00 0.00 H new ATOM 0 HA LEU A 66 -1.760 -10.326 -1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.889 -8.210 -1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.565 -8.548 -0.313 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.222 -7.336 -3.070 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.852 -5.211 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.498 -5.835 -1.621 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.271 -6.003 -0.343 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.029 -6.764 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.316 -7.618 -0.724 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.244 -8.522 -2.254 1.00 0.00 H new ATOM 948 N VAL A 67 -4.540 -11.243 -2.674 1.00 0.00 N ATOM 949 CA VAL A 67 -5.699 -12.104 -2.473 1.00 0.00 C ATOM 950 C VAL A 67 -5.324 -13.355 -1.686 1.00 0.00 C ATOM 951 O VAL A 67 -4.499 -14.155 -2.127 1.00 0.00 O ATOM 952 CB VAL A 67 -6.324 -12.525 -3.817 1.00 0.00 C ATOM 953 CG1 VAL A 67 -7.621 -13.286 -3.587 1.00 0.00 C ATOM 954 CG2 VAL A 67 -6.560 -11.308 -4.698 1.00 0.00 C ATOM 0 H VAL A 67 -4.311 -11.065 -3.652 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.429 -11.526 -1.906 1.00 0.00 H new ATOM 0 HB VAL A 67 -5.628 -13.188 -4.331 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -8.048 -13.575 -4.547 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -7.419 -14.179 -2.996 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -8.327 -12.649 -3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -7.002 -11.623 -5.643 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -7.237 -10.619 -4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -5.611 -10.808 -4.890 1.00 0.00 H new ATOM 964 N GLY A 68 -5.937 -13.518 -0.518 1.00 0.00 N ATOM 965 CA GLY A 68 -5.655 -14.674 0.313 1.00 0.00 C ATOM 966 C GLY A 68 -4.625 -14.380 1.386 1.00 0.00 C ATOM 967 O GLY A 68 -4.488 -15.136 2.349 1.00 0.00 O ATOM 0 H GLY A 68 -6.624 -12.870 -0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -6.578 -15.013 0.783 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -5.298 -15.490 -0.315 1.00 0.00 H new ATOM 971 N LEU A 69 -3.899 -13.281 1.220 1.00 0.00 N ATOM 972 CA LEU A 69 -2.874 -12.889 2.182 1.00 0.00 C ATOM 973 C LEU A 69 -3.502 -12.254 3.418 1.00 0.00 C ATOM 974 O LEU A 69 -4.489 -11.522 3.337 1.00 0.00 O ATOM 975 CB LEU A 69 -1.888 -11.913 1.538 1.00 0.00 C ATOM 976 CG LEU A 69 -0.914 -12.514 0.524 1.00 0.00 C ATOM 977 CD1 LEU A 69 0.043 -11.450 0.009 1.00 0.00 C ATOM 978 CD2 LEU A 69 -0.144 -13.670 1.146 1.00 0.00 C ATOM 0 H LEU A 69 -4.000 -12.645 0.429 1.00 0.00 H new ATOM 0 HA LEU A 69 -2.338 -13.787 2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -2.457 -11.127 1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.309 -11.437 2.330 1.00 0.00 H new ATOM 0 HG LEU A 69 -1.487 -12.897 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 69 0.729 -11.896 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -0.524 -10.654 -0.474 1.00 0.00 H new ATOM 0 HD13 LEU A 69 0.611 -11.037 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 69 0.545 -14.086 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 69 0.419 -13.311 2.007 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -0.843 -14.443 1.466 1.00 0.00 H new ATOM 990 N PRO A 70 -2.917 -12.537 4.592 1.00 0.00 N ATOM 991 CA PRO A 70 -3.401 -12.001 5.867 1.00 0.00 C ATOM 992 C PRO A 70 -3.157 -10.501 5.996 1.00 0.00 C ATOM 993 O PRO A 70 -2.302 -9.939 5.310 1.00 0.00 O ATOM 994 CB PRO A 70 -2.580 -12.767 6.908 1.00 0.00 C ATOM 995 CG PRO A 70 -1.335 -13.163 6.192 1.00 0.00 C ATOM 996 CD PRO A 70 -1.737 -13.401 4.763 1.00 0.00 C ATOM 0 HA PRO A 70 -4.478 -12.124 5.978 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -2.357 -12.143 7.774 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.121 -13.640 7.274 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -0.580 -12.380 6.260 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -0.902 -14.062 6.630 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -0.939 -13.133 4.071 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -1.977 -14.449 4.582 1.00 0.00 H new ATOM 1004 N LEU A 71 -3.913 -9.857 6.878 1.00 0.00 N ATOM 1005 CA LEU A 71 -3.778 -8.421 7.097 1.00 0.00 C ATOM 1006 C LEU A 71 -2.353 -8.064 7.506 1.00 0.00 C ATOM 1007 O LEU A 71 -1.840 -7.004 7.146 1.00 0.00 O ATOM 1008 CB LEU A 71 -4.761 -7.955 8.173 1.00 0.00 C ATOM 1009 CG LEU A 71 -4.686 -6.476 8.556 1.00 0.00 C ATOM 1010 CD1 LEU A 71 -5.032 -5.598 7.364 1.00 0.00 C ATOM 1011 CD2 LEU A 71 -5.612 -6.181 9.726 1.00 0.00 C ATOM 0 H LEU A 71 -4.626 -10.306 7.453 1.00 0.00 H new ATOM 0 HA LEU A 71 -4.006 -7.913 6.160 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -5.773 -8.170 7.830 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -4.596 -8.551 9.071 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.664 -6.250 8.862 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -4.973 -4.549 7.655 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -4.328 -5.790 6.554 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -6.043 -5.825 7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.546 -5.124 9.985 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -6.638 -6.423 9.448 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -5.317 -6.784 10.585 1.00 0.00 H new ATOM 1023 N SER A 72 -1.717 -8.956 8.259 1.00 0.00 N ATOM 1024 CA SER A 72 -0.351 -8.734 8.717 1.00 0.00 C ATOM 1025 C SER A 72 0.629 -8.779 7.549 1.00 0.00 C ATOM 1026 O SER A 72 1.539 -7.955 7.453 1.00 0.00 O ATOM 1027 CB SER A 72 0.035 -9.783 9.762 1.00 0.00 C ATOM 1028 OG SER A 72 1.395 -9.652 10.138 1.00 0.00 O ATOM 0 H SER A 72 -2.126 -9.839 8.565 1.00 0.00 H new ATOM 0 HA SER A 72 -0.303 -7.744 9.170 1.00 0.00 H new ATOM 0 HB2 SER A 72 -0.600 -9.676 10.641 1.00 0.00 H new ATOM 0 HB3 SER A 72 -0.140 -10.781 9.362 1.00 0.00 H new ATOM 0 HG SER A 72 1.616 -10.333 10.808 1.00 0.00 H new ATOM 1034 N THR A 73 0.437 -9.750 6.661 1.00 0.00 N ATOM 1035 CA THR A 73 1.303 -9.906 5.499 1.00 0.00 C ATOM 1036 C THR A 73 1.165 -8.722 4.548 1.00 0.00 C ATOM 1037 O THR A 73 2.141 -8.029 4.259 1.00 0.00 O ATOM 1038 CB THR A 73 0.988 -11.205 4.733 1.00 0.00 C ATOM 1039 OG1 THR A 73 1.496 -12.333 5.453 1.00 0.00 O ATOM 1040 CG2 THR A 73 1.594 -11.171 3.339 1.00 0.00 C ATOM 0 H THR A 73 -0.311 -10.440 6.725 1.00 0.00 H new ATOM 0 HA THR A 73 2.326 -9.952 5.872 1.00 0.00 H new ATOM 0 HB THR A 73 -0.094 -11.293 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.290 -13.155 4.961 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.358 -12.099 2.817 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.183 -10.328 2.784 1.00 0.00 H new ATOM 0 HG23 THR A 73 2.676 -11.062 3.415 1.00 0.00 H new ATOM 1048 N CYS A 74 -0.052 -8.496 4.066 1.00 0.00 N ATOM 1049 CA CYS A 74 -0.317 -7.395 3.147 1.00 0.00 C ATOM 1050 C CYS A 74 0.294 -6.096 3.663 1.00 0.00 C ATOM 1051 O CYS A 74 0.931 -5.358 2.912 1.00 0.00 O ATOM 1052 CB CYS A 74 -1.823 -7.221 2.948 1.00 0.00 C ATOM 1053 SG CYS A 74 -2.674 -8.720 2.401 1.00 0.00 S ATOM 0 H CYS A 74 -0.870 -9.060 4.296 1.00 0.00 H new ATOM 0 HA CYS A 74 0.143 -7.636 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 74 -2.266 -6.886 3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 74 -1.993 -6.432 2.216 1.00 0.00 H new ATOM 0 HG CYS A 74 -2.741 -9.565 3.386 1.00 0.00 H new ATOM 1059 N GLN A 75 0.093 -5.824 4.948 1.00 0.00 N ATOM 1060 CA GLN A 75 0.622 -4.613 5.564 1.00 0.00 C ATOM 1061 C GLN A 75 2.134 -4.528 5.387 1.00 0.00 C ATOM 1062 O GLN A 75 2.672 -3.473 5.053 1.00 0.00 O ATOM 1063 CB GLN A 75 0.267 -4.574 7.051 1.00 0.00 C ATOM 1064 CG GLN A 75 -1.151 -4.102 7.327 1.00 0.00 C ATOM 1065 CD GLN A 75 -1.478 -4.068 8.806 1.00 0.00 C ATOM 1066 OE1 GLN A 75 -0.645 -4.410 9.646 1.00 0.00 O ATOM 1067 NE2 GLN A 75 -2.696 -3.653 9.134 1.00 0.00 N ATOM 0 H GLN A 75 -0.432 -6.426 5.583 1.00 0.00 H new ATOM 0 HA GLN A 75 0.168 -3.755 5.068 1.00 0.00 H new ATOM 0 HB2 GLN A 75 0.398 -5.570 7.473 1.00 0.00 H new ATOM 0 HB3 GLN A 75 0.967 -3.915 7.566 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -1.286 -3.106 6.906 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -1.855 -4.761 6.818 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -3.355 -3.379 8.405 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -2.973 -3.608 10.115 1.00 0.00 H new ATOM 1076 N SER A 76 2.815 -5.647 5.615 1.00 0.00 N ATOM 1077 CA SER A 76 4.266 -5.699 5.485 1.00 0.00 C ATOM 1078 C SER A 76 4.702 -5.271 4.088 1.00 0.00 C ATOM 1079 O SER A 76 5.524 -4.366 3.931 1.00 0.00 O ATOM 1080 CB SER A 76 4.776 -7.111 5.781 1.00 0.00 C ATOM 1081 OG SER A 76 6.191 -7.163 5.731 1.00 0.00 O ATOM 0 H SER A 76 2.385 -6.530 5.891 1.00 0.00 H new ATOM 0 HA SER A 76 4.696 -5.006 6.209 1.00 0.00 H new ATOM 0 HB2 SER A 76 4.432 -7.426 6.766 1.00 0.00 H new ATOM 0 HB3 SER A 76 4.357 -7.811 5.058 1.00 0.00 H new ATOM 0 HG SER A 76 6.492 -8.075 5.925 1.00 0.00 H new ATOM 1087 N ILE A 77 4.147 -5.927 3.075 1.00 0.00 N ATOM 1088 CA ILE A 77 4.477 -5.614 1.690 1.00 0.00 C ATOM 1089 C ILE A 77 4.342 -4.120 1.416 1.00 0.00 C ATOM 1090 O ILE A 77 4.921 -3.598 0.463 1.00 0.00 O ATOM 1091 CB ILE A 77 3.577 -6.388 0.708 1.00 0.00 C ATOM 1092 CG1 ILE A 77 3.701 -7.894 0.947 1.00 0.00 C ATOM 1093 CG2 ILE A 77 3.940 -6.042 -0.728 1.00 0.00 C ATOM 1094 CD1 ILE A 77 2.539 -8.691 0.397 1.00 0.00 C ATOM 0 H ILE A 77 3.467 -6.679 3.187 1.00 0.00 H new ATOM 0 HA ILE A 77 5.513 -5.917 1.537 1.00 0.00 H new ATOM 0 HB ILE A 77 2.541 -6.096 0.880 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.624 -8.251 0.491 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.783 -8.078 2.018 1.00 0.00 H new ATOM 0 HG21 ILE A 77 3.296 -6.597 -1.410 1.00 0.00 H new ATOM 0 HG22 ILE A 77 3.805 -4.973 -0.890 1.00 0.00 H new ATOM 0 HG23 ILE A 77 4.980 -6.308 -0.915 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.694 -9.750 0.603 1.00 0.00 H new ATOM 0 HD12 ILE A 77 1.615 -8.361 0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 77 2.469 -8.537 -0.680 1.00 0.00 H new ATOM 1106 N ILE A 78 3.575 -3.437 2.259 1.00 0.00 N ATOM 1107 CA ILE A 78 3.366 -2.002 2.110 1.00 0.00 C ATOM 1108 C ILE A 78 4.370 -1.211 2.941 1.00 0.00 C ATOM 1109 O ILE A 78 4.643 -0.044 2.661 1.00 0.00 O ATOM 1110 CB ILE A 78 1.940 -1.594 2.524 1.00 0.00 C ATOM 1111 CG1 ILE A 78 0.910 -2.260 1.609 1.00 0.00 C ATOM 1112 CG2 ILE A 78 1.789 -0.081 2.486 1.00 0.00 C ATOM 1113 CD1 ILE A 78 -0.456 -2.407 2.243 1.00 0.00 C ATOM 0 H ILE A 78 3.088 -3.854 3.052 1.00 0.00 H new ATOM 0 HA ILE A 78 3.509 -1.771 1.054 1.00 0.00 H new ATOM 0 HB ILE A 78 1.764 -1.931 3.545 1.00 0.00 H new ATOM 0 HG12 ILE A 78 0.816 -1.674 0.694 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.276 -3.245 1.320 1.00 0.00 H new ATOM 0 HG21 ILE A 78 0.776 0.191 2.781 1.00 0.00 H new ATOM 0 HG22 ILE A 78 2.502 0.373 3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 78 1.981 0.279 1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 78 -1.135 -2.887 1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 78 -0.376 -3.018 3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 78 -0.843 -1.423 2.506 1.00 0.00 H new ATOM 1125 N LYS A 79 4.920 -1.855 3.965 1.00 0.00 N ATOM 1126 CA LYS A 79 5.897 -1.215 4.837 1.00 0.00 C ATOM 1127 C LYS A 79 7.241 -1.066 4.131 1.00 0.00 C ATOM 1128 O LYS A 79 8.033 -0.185 4.463 1.00 0.00 O ATOM 1129 CB LYS A 79 6.072 -2.025 6.124 1.00 0.00 C ATOM 1130 CG LYS A 79 4.883 -1.935 7.066 1.00 0.00 C ATOM 1131 CD LYS A 79 4.928 -3.022 8.126 1.00 0.00 C ATOM 1132 CE LYS A 79 5.712 -2.574 9.350 1.00 0.00 C ATOM 1133 NZ LYS A 79 5.214 -3.222 10.595 1.00 0.00 N ATOM 0 H LYS A 79 4.705 -2.821 4.211 1.00 0.00 H new ATOM 0 HA LYS A 79 5.526 -0.221 5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 79 6.242 -3.070 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 79 6.964 -1.677 6.644 1.00 0.00 H new ATOM 0 HG2 LYS A 79 4.872 -0.957 7.547 1.00 0.00 H new ATOM 0 HG3 LYS A 79 3.958 -2.020 6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 79 3.913 -3.287 8.420 1.00 0.00 H new ATOM 0 HD3 LYS A 79 5.384 -3.920 7.709 1.00 0.00 H new ATOM 0 HE2 LYS A 79 6.767 -2.813 9.213 1.00 0.00 H new ATOM 0 HE3 LYS A 79 5.641 -1.491 9.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 5.774 -2.891 11.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 4.214 -2.974 10.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 5.306 -4.254 10.510 1.00 0.00 H new ATOM 1147 N GLY A 80 7.491 -1.934 3.155 1.00 0.00 N ATOM 1148 CA GLY A 80 8.740 -1.880 2.417 1.00 0.00 C ATOM 1149 C GLY A 80 8.652 -0.991 1.193 1.00 0.00 C ATOM 1150 O GLY A 80 9.335 -1.227 0.195 1.00 0.00 O ATOM 0 H GLY A 80 6.852 -2.673 2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 80 9.530 -1.513 3.072 1.00 0.00 H new ATOM 0 HA3 GLY A 80 9.021 -2.888 2.111 1.00 0.00 H new ATOM 1154 N LEU A 81 7.810 0.033 1.267 1.00 0.00 N ATOM 1155 CA LEU A 81 7.634 0.961 0.156 1.00 0.00 C ATOM 1156 C LEU A 81 8.215 2.331 0.492 1.00 0.00 C ATOM 1157 O LEU A 81 8.345 3.193 -0.377 1.00 0.00 O ATOM 1158 CB LEU A 81 6.150 1.096 -0.192 1.00 0.00 C ATOM 1159 CG LEU A 81 5.373 -0.213 -0.335 1.00 0.00 C ATOM 1160 CD1 LEU A 81 3.986 0.048 -0.902 1.00 0.00 C ATOM 1161 CD2 LEU A 81 6.135 -1.193 -1.215 1.00 0.00 C ATOM 0 H LEU A 81 7.238 0.242 2.085 1.00 0.00 H new ATOM 0 HA LEU A 81 8.169 0.562 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 81 5.670 1.698 0.579 1.00 0.00 H new ATOM 0 HB3 LEU A 81 6.065 1.650 -1.127 1.00 0.00 H new ATOM 0 HG LEU A 81 5.261 -0.656 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 81 3.448 -0.895 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 81 3.439 0.712 -0.233 1.00 0.00 H new ATOM 0 HD13 LEU A 81 4.076 0.514 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 81 5.567 -2.119 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 81 6.279 -0.758 -2.204 1.00 0.00 H new ATOM 0 HD23 LEU A 81 7.106 -1.405 -0.767 1.00 0.00 H new ATOM 1173 N LYS A 82 8.565 2.524 1.759 1.00 0.00 N ATOM 1174 CA LYS A 82 9.136 3.787 2.211 1.00 0.00 C ATOM 1175 C LYS A 82 10.409 4.116 1.439 1.00 0.00 C ATOM 1176 O LYS A 82 10.783 5.281 1.308 1.00 0.00 O ATOM 1177 CB LYS A 82 9.437 3.726 3.711 1.00 0.00 C ATOM 1178 CG LYS A 82 10.515 4.700 4.154 1.00 0.00 C ATOM 1179 CD LYS A 82 10.864 4.515 5.621 1.00 0.00 C ATOM 1180 CE LYS A 82 9.630 4.616 6.505 1.00 0.00 C ATOM 1181 NZ LYS A 82 8.975 3.292 6.696 1.00 0.00 N ATOM 0 H LYS A 82 8.463 1.821 2.491 1.00 0.00 H new ATOM 0 HA LYS A 82 8.406 4.575 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 82 8.522 3.933 4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 82 9.745 2.713 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 82 11.408 4.557 3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 82 10.175 5.722 3.986 1.00 0.00 H new ATOM 0 HD2 LYS A 82 11.337 3.543 5.764 1.00 0.00 H new ATOM 0 HD3 LYS A 82 11.591 5.270 5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 82 9.911 5.026 7.475 1.00 0.00 H new ATOM 0 HE3 LYS A 82 8.919 5.312 6.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 8.670 3.195 7.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 8.148 3.221 6.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 9.650 2.535 6.466 1.00 0.00 H new ATOM 1195 N ASN A 83 11.069 3.082 0.928 1.00 0.00 N ATOM 1196 CA ASN A 83 12.301 3.262 0.167 1.00 0.00 C ATOM 1197 C ASN A 83 12.001 3.437 -1.319 1.00 0.00 C ATOM 1198 O ASN A 83 12.911 3.448 -2.148 1.00 0.00 O ATOM 1199 CB ASN A 83 13.232 2.067 0.374 1.00 0.00 C ATOM 1200 CG ASN A 83 12.712 0.806 -0.290 1.00 0.00 C ATOM 1201 OD1 ASN A 83 11.508 0.650 -0.493 1.00 0.00 O ATOM 1202 ND2 ASN A 83 13.620 -0.100 -0.631 1.00 0.00 N ATOM 0 H ASN A 83 10.772 2.111 1.027 1.00 0.00 H new ATOM 0 HA ASN A 83 12.794 4.164 0.529 1.00 0.00 H new ATOM 0 HB2 ASN A 83 14.218 2.305 -0.026 1.00 0.00 H new ATOM 0 HB3 ASN A 83 13.356 1.887 1.442 1.00 0.00 H new ATOM 0 HD21 ASN A 83 13.330 -0.968 -1.081 1.00 0.00 H new ATOM 0 HD22 ASN A 83 14.608 0.072 -0.443 1.00 0.00 H new ATOM 1209 N GLN A 84 10.720 3.572 -1.647 1.00 0.00 N ATOM 1210 CA GLN A 84 10.302 3.746 -3.033 1.00 0.00 C ATOM 1211 C GLN A 84 9.382 4.954 -3.177 1.00 0.00 C ATOM 1212 O GLN A 84 8.271 4.967 -2.648 1.00 0.00 O ATOM 1213 CB GLN A 84 9.592 2.487 -3.535 1.00 0.00 C ATOM 1214 CG GLN A 84 10.155 1.199 -2.956 1.00 0.00 C ATOM 1215 CD GLN A 84 9.978 0.015 -3.886 1.00 0.00 C ATOM 1216 OE1 GLN A 84 10.469 0.020 -5.016 1.00 0.00 O ATOM 1217 NE2 GLN A 84 9.275 -1.008 -3.416 1.00 0.00 N ATOM 0 H GLN A 84 9.955 3.564 -0.973 1.00 0.00 H new ATOM 0 HA GLN A 84 11.194 3.918 -3.636 1.00 0.00 H new ATOM 0 HB2 GLN A 84 8.533 2.554 -3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.663 2.449 -4.622 1.00 0.00 H new ATOM 0 HG2 GLN A 84 11.216 1.334 -2.743 1.00 0.00 H new ATOM 0 HG3 GLN A 84 9.664 0.987 -2.006 1.00 0.00 H new ATOM 0 HE21 GLN A 84 8.886 -0.970 -2.474 1.00 0.00 H new ATOM 0 HE22 GLN A 84 9.123 -1.832 -3.997 1.00 0.00 H new ATOM 1226 N SER A 85 9.854 5.968 -3.895 1.00 0.00 N ATOM 1227 CA SER A 85 9.076 7.183 -4.105 1.00 0.00 C ATOM 1228 C SER A 85 7.832 6.894 -4.940 1.00 0.00 C ATOM 1229 O SER A 85 6.708 7.155 -4.511 1.00 0.00 O ATOM 1230 CB SER A 85 9.930 8.249 -4.794 1.00 0.00 C ATOM 1231 OG SER A 85 10.613 9.048 -3.843 1.00 0.00 O ATOM 0 H SER A 85 10.771 5.972 -4.341 1.00 0.00 H new ATOM 0 HA SER A 85 8.760 7.555 -3.130 1.00 0.00 H new ATOM 0 HB2 SER A 85 10.651 7.770 -5.456 1.00 0.00 H new ATOM 0 HB3 SER A 85 9.296 8.881 -5.417 1.00 0.00 H new ATOM 0 HG SER A 85 9.985 9.682 -3.437 1.00 0.00 H new ATOM 1237 N ARG A 86 8.043 6.355 -6.136 1.00 0.00 N ATOM 1238 CA ARG A 86 6.940 6.031 -7.034 1.00 0.00 C ATOM 1239 C ARG A 86 6.572 4.554 -6.933 1.00 0.00 C ATOM 1240 O ARG A 86 7.323 3.685 -7.377 1.00 0.00 O ATOM 1241 CB ARG A 86 7.310 6.379 -8.477 1.00 0.00 C ATOM 1242 CG ARG A 86 6.134 6.321 -9.438 1.00 0.00 C ATOM 1243 CD ARG A 86 6.451 7.021 -10.750 1.00 0.00 C ATOM 1244 NE ARG A 86 7.074 6.120 -11.715 1.00 0.00 N ATOM 1245 CZ ARG A 86 6.404 5.201 -12.401 1.00 0.00 C ATOM 1246 NH1 ARG A 86 5.096 5.063 -12.229 1.00 0.00 N ATOM 1247 NH2 ARG A 86 7.041 4.418 -13.262 1.00 0.00 N ATOM 0 H ARG A 86 8.967 6.133 -6.506 1.00 0.00 H new ATOM 0 HA ARG A 86 6.075 6.624 -6.735 1.00 0.00 H new ATOM 0 HB2 ARG A 86 7.739 7.381 -8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 86 8.083 5.692 -8.821 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.873 5.281 -9.633 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.263 6.787 -8.977 1.00 0.00 H new ATOM 0 HD2 ARG A 86 5.533 7.428 -11.174 1.00 0.00 H new ATOM 0 HD3 ARG A 86 7.115 7.864 -10.560 1.00 0.00 H new ATOM 0 HE ARG A 86 8.079 6.201 -11.871 1.00 0.00 H new ATOM 0 HH11 ARG A 86 4.602 5.663 -11.569 1.00 0.00 H new ATOM 0 HH12 ARG A 86 4.584 4.356 -12.757 1.00 0.00 H new ATOM 0 HH21 ARG A 86 8.047 4.521 -13.398 1.00 0.00 H new ATOM 0 HH22 ARG A 86 6.525 3.713 -13.788 1.00 0.00 H new ATOM 1261 N VAL A 87 5.413 4.276 -6.345 1.00 0.00 N ATOM 1262 CA VAL A 87 4.945 2.904 -6.186 1.00 0.00 C ATOM 1263 C VAL A 87 3.643 2.676 -6.946 1.00 0.00 C ATOM 1264 O VAL A 87 2.735 3.507 -6.907 1.00 0.00 O ATOM 1265 CB VAL A 87 4.729 2.553 -4.702 1.00 0.00 C ATOM 1266 CG1 VAL A 87 4.499 1.059 -4.535 1.00 0.00 C ATOM 1267 CG2 VAL A 87 5.915 3.016 -3.868 1.00 0.00 C ATOM 0 H VAL A 87 4.780 4.983 -5.971 1.00 0.00 H new ATOM 0 HA VAL A 87 5.720 2.256 -6.596 1.00 0.00 H new ATOM 0 HB VAL A 87 3.840 3.074 -4.348 1.00 0.00 H new ATOM 0 HG11 VAL A 87 4.348 0.830 -3.480 1.00 0.00 H new ATOM 0 HG12 VAL A 87 3.616 0.761 -5.101 1.00 0.00 H new ATOM 0 HG13 VAL A 87 5.367 0.514 -4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 87 5.746 2.760 -2.822 1.00 0.00 H new ATOM 0 HG22 VAL A 87 6.822 2.524 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 87 6.028 4.096 -3.964 1.00 0.00 H new ATOM 1277 N LYS A 88 3.558 1.545 -7.637 1.00 0.00 N ATOM 1278 CA LYS A 88 2.367 1.204 -8.405 1.00 0.00 C ATOM 1279 C LYS A 88 1.494 0.211 -7.644 1.00 0.00 C ATOM 1280 O LYS A 88 1.976 -0.819 -7.171 1.00 0.00 O ATOM 1281 CB LYS A 88 2.760 0.618 -9.763 1.00 0.00 C ATOM 1282 CG LYS A 88 1.597 -0.002 -10.518 1.00 0.00 C ATOM 1283 CD LYS A 88 2.048 -0.607 -11.837 1.00 0.00 C ATOM 1284 CE LYS A 88 1.043 -1.623 -12.356 1.00 0.00 C ATOM 1285 NZ LYS A 88 1.099 -1.752 -13.839 1.00 0.00 N ATOM 0 H LYS A 88 4.301 0.848 -7.681 1.00 0.00 H new ATOM 0 HA LYS A 88 1.794 2.118 -8.563 1.00 0.00 H new ATOM 0 HB2 LYS A 88 3.201 1.405 -10.375 1.00 0.00 H new ATOM 0 HB3 LYS A 88 3.530 -0.139 -9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 88 1.132 -0.773 -9.903 1.00 0.00 H new ATOM 0 HG3 LYS A 88 0.838 0.757 -10.706 1.00 0.00 H new ATOM 0 HD2 LYS A 88 2.181 0.184 -12.575 1.00 0.00 H new ATOM 0 HD3 LYS A 88 3.018 -1.087 -11.706 1.00 0.00 H new ATOM 0 HE2 LYS A 88 1.239 -2.593 -11.900 1.00 0.00 H new ATOM 0 HE3 LYS A 88 0.038 -1.326 -12.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 88 0.399 -2.454 -14.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 88 0.887 -0.832 -14.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 88 2.050 -2.060 -14.125 1.00 0.00 H new ATOM 1299 N LEU A 89 0.208 0.525 -7.532 1.00 0.00 N ATOM 1300 CA LEU A 89 -0.732 -0.342 -6.830 1.00 0.00 C ATOM 1301 C LEU A 89 -2.079 -0.377 -7.546 1.00 0.00 C ATOM 1302 O LEU A 89 -2.529 0.629 -8.092 1.00 0.00 O ATOM 1303 CB LEU A 89 -0.921 0.138 -5.390 1.00 0.00 C ATOM 1304 CG LEU A 89 0.295 0.798 -4.738 1.00 0.00 C ATOM 1305 CD1 LEU A 89 -0.141 1.748 -3.634 1.00 0.00 C ATOM 1306 CD2 LEU A 89 1.245 -0.258 -4.191 1.00 0.00 C ATOM 0 H LEU A 89 -0.207 1.373 -7.918 1.00 0.00 H new ATOM 0 HA LEU A 89 -0.319 -1.351 -6.820 1.00 0.00 H new ATOM 0 HB2 LEU A 89 -1.749 0.847 -5.370 1.00 0.00 H new ATOM 0 HB3 LEU A 89 -1.217 -0.715 -4.780 1.00 0.00 H new ATOM 0 HG LEU A 89 0.822 1.375 -5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 89 0.738 2.208 -3.182 1.00 0.00 H new ATOM 0 HD12 LEU A 89 -0.782 2.524 -4.053 1.00 0.00 H new ATOM 0 HD13 LEU A 89 -0.692 1.194 -2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 89 2.105 0.229 -3.731 1.00 0.00 H new ATOM 0 HD22 LEU A 89 0.728 -0.862 -3.445 1.00 0.00 H new ATOM 0 HD23 LEU A 89 1.584 -0.899 -5.005 1.00 0.00 H new ATOM 1318 N ASN A 90 -2.717 -1.543 -7.539 1.00 0.00 N ATOM 1319 CA ASN A 90 -4.013 -1.710 -8.186 1.00 0.00 C ATOM 1320 C ASN A 90 -5.149 -1.532 -7.183 1.00 0.00 C ATOM 1321 O ASN A 90 -5.344 -2.365 -6.298 1.00 0.00 O ATOM 1322 CB ASN A 90 -4.106 -3.090 -8.840 1.00 0.00 C ATOM 1323 CG ASN A 90 -5.157 -3.142 -9.932 1.00 0.00 C ATOM 1324 OD1 ASN A 90 -6.046 -2.155 -9.945 1.00 0.00 O flip ATOM 1325 ND2 ASN A 90 -5.171 -4.060 -10.753 1.00 0.00 N flip ATOM 0 H ASN A 90 -2.357 -2.386 -7.092 1.00 0.00 H new ATOM 0 HA ASN A 90 -4.108 -0.944 -8.955 1.00 0.00 H new ATOM 0 HB2 ASN A 90 -3.136 -3.356 -9.260 1.00 0.00 H new ATOM 0 HB3 ASN A 90 -4.339 -3.835 -8.079 1.00 0.00 H new ATOM 0 HD21 ASN A 90 -4.468 -4.798 -10.705 1.00 0.00 H new ATOM 0 HD22 ASN A 90 -5.885 -4.083 -11.481 1.00 0.00 H new ATOM 1332 N ILE A 91 -5.894 -0.442 -7.329 1.00 0.00 N ATOM 1333 CA ILE A 91 -7.012 -0.156 -6.438 1.00 0.00 C ATOM 1334 C ILE A 91 -8.345 -0.456 -7.114 1.00 0.00 C ATOM 1335 O ILE A 91 -8.496 -0.272 -8.322 1.00 0.00 O ATOM 1336 CB ILE A 91 -7.002 1.313 -5.975 1.00 0.00 C ATOM 1337 CG1 ILE A 91 -5.634 1.677 -5.393 1.00 0.00 C ATOM 1338 CG2 ILE A 91 -8.101 1.553 -4.952 1.00 0.00 C ATOM 1339 CD1 ILE A 91 -5.365 1.049 -4.044 1.00 0.00 C ATOM 0 H ILE A 91 -5.744 0.258 -8.056 1.00 0.00 H new ATOM 0 HA ILE A 91 -6.895 -0.803 -5.568 1.00 0.00 H new ATOM 0 HB ILE A 91 -7.191 1.953 -6.837 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -4.857 1.366 -6.091 1.00 0.00 H new ATOM 0 HG13 ILE A 91 -5.564 2.761 -5.301 1.00 0.00 H new ATOM 0 HG21 ILE A 91 -8.081 2.596 -4.634 1.00 0.00 H new ATOM 0 HG22 ILE A 91 -9.069 1.328 -5.399 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -7.941 0.908 -4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -4.378 1.350 -3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -6.121 1.380 -3.331 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -5.402 -0.037 -4.134 1.00 0.00 H new ATOM 1351 N VAL A 92 -9.312 -0.916 -6.327 1.00 0.00 N ATOM 1352 CA VAL A 92 -10.635 -1.238 -6.848 1.00 0.00 C ATOM 1353 C VAL A 92 -11.723 -0.889 -5.840 1.00 0.00 C ATOM 1354 O VAL A 92 -11.852 -1.536 -4.801 1.00 0.00 O ATOM 1355 CB VAL A 92 -10.747 -2.731 -7.211 1.00 0.00 C ATOM 1356 CG1 VAL A 92 -12.159 -3.066 -7.665 1.00 0.00 C ATOM 1357 CG2 VAL A 92 -9.732 -3.095 -8.285 1.00 0.00 C ATOM 0 H VAL A 92 -9.204 -1.074 -5.325 1.00 0.00 H new ATOM 0 HA VAL A 92 -10.774 -0.641 -7.749 1.00 0.00 H new ATOM 0 HB VAL A 92 -10.528 -3.321 -6.321 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -12.219 -4.125 -7.917 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -12.862 -2.844 -6.862 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -12.410 -2.470 -8.542 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -9.825 -4.153 -8.530 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -9.918 -2.498 -9.178 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -8.726 -2.894 -7.917 1.00 0.00 H new ATOM 1367 N SER A 93 -12.505 0.139 -6.154 1.00 0.00 N ATOM 1368 CA SER A 93 -13.582 0.577 -5.273 1.00 0.00 C ATOM 1369 C SER A 93 -14.348 -0.618 -4.715 1.00 0.00 C ATOM 1370 O SER A 93 -15.016 -1.341 -5.453 1.00 0.00 O ATOM 1371 CB SER A 93 -14.538 1.505 -6.025 1.00 0.00 C ATOM 1372 OG SER A 93 -15.598 0.774 -6.616 1.00 0.00 O ATOM 0 H SER A 93 -12.413 0.684 -7.011 1.00 0.00 H new ATOM 0 HA SER A 93 -13.138 1.122 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 93 -14.943 2.249 -5.339 1.00 0.00 H new ATOM 0 HB3 SER A 93 -13.992 2.048 -6.797 1.00 0.00 H new ATOM 0 HG SER A 93 -15.319 -0.156 -6.750 1.00 0.00 H new ATOM 1378 N GLY A 94 -14.246 -0.819 -3.405 1.00 0.00 N ATOM 1379 CA GLY A 94 -14.934 -1.928 -2.769 1.00 0.00 C ATOM 1380 C GLY A 94 -16.268 -2.233 -3.421 1.00 0.00 C ATOM 1381 O GLY A 94 -16.976 -1.339 -3.884 1.00 0.00 O ATOM 0 H GLY A 94 -13.700 -0.234 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 94 -14.302 -2.815 -2.810 1.00 0.00 H new ATOM 0 HA3 GLY A 94 -15.092 -1.697 -1.715 1.00 0.00 H new