USER MOD reduce.3.24.130724 H: found=0, std=0, add=502, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 505 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 LYS NZ :NH3+ -145:sc= 0.35 (180deg=-0.507) USER MOD Set 1.2: A 77 ASN :FLIP amide:sc= -1.64 F(o=-2.7!,f=-1.3) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN :FLIP amide:sc= -12.1! C(o=-14!,f=-12!) USER MOD Single : A 26 SER OG : rot -15:sc= 0.475 USER MOD Single : A 31 MET CE :methyl -118:sc= -2.2! (180deg=-2.9!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -84:sc= -2.62! USER MOD Single : A 42 CYS SG : rot 90:sc= -2.5 USER MOD Single : A 43 LYS NZ :NH3+ 166:sc= -0.0254 (180deg=-0.257) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= 0.985 K(o=0.99,f=-0.64) USER MOD Single : A 59 THR OG1 : rot -24:sc= 1.04 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 93:sc= 1.23 USER MOD Single : A 78 LYS NZ :NH3+ -164:sc= -0.0581 (180deg=-0.318) USER MOD ----------------------------------------------------------------- ATOM 102 N VAL A 5 -11.199 1.501 -8.203 1.00 0.00 N ATOM 103 CA VAL A 5 -9.763 1.281 -8.314 1.00 0.00 C ATOM 104 C VAL A 5 -9.199 0.677 -7.037 1.00 0.00 C ATOM 105 O VAL A 5 -8.030 0.356 -6.984 1.00 0.00 O ATOM 106 CB VAL A 5 -8.984 2.573 -8.639 1.00 0.00 C ATOM 107 CG1 VAL A 5 -8.714 3.378 -7.378 1.00 0.00 C ATOM 108 CG2 VAL A 5 -7.677 2.290 -9.360 1.00 0.00 C ATOM 0 HA VAL A 5 -9.634 0.586 -9.143 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.615 3.158 -9.308 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.164 4.283 -7.635 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -9.660 3.649 -6.910 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.124 2.780 -6.684 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.165 3.230 -9.567 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.044 1.662 -8.733 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.883 1.775 -10.298 1.00 0.00 H new ATOM 118 N LYS A 6 -10.009 0.543 -5.990 1.00 0.00 N ATOM 119 CA LYS A 6 -9.496 -0.005 -4.739 1.00 0.00 C ATOM 120 C LYS A 6 -8.645 -1.229 -5.050 1.00 0.00 C ATOM 121 O LYS A 6 -7.514 -1.351 -4.579 1.00 0.00 O ATOM 122 CB LYS A 6 -10.652 -0.387 -3.810 1.00 0.00 C ATOM 123 CG LYS A 6 -10.209 -1.047 -2.514 1.00 0.00 C ATOM 124 CD LYS A 6 -11.370 -1.748 -1.824 1.00 0.00 C ATOM 125 CE LYS A 6 -10.905 -2.563 -0.626 1.00 0.00 C ATOM 126 NZ LYS A 6 -10.295 -1.710 0.431 1.00 0.00 N ATOM 0 H LYS A 6 -10.996 0.799 -5.980 1.00 0.00 H new ATOM 0 HA LYS A 6 -8.889 0.746 -4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -11.225 0.509 -3.572 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.323 -1.063 -4.340 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.419 -1.768 -2.723 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.787 -0.295 -1.847 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.100 -1.007 -1.499 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.874 -2.402 -2.535 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.752 -3.107 -0.208 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.179 -3.307 -0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.517 -2.227 0.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.926 -0.837 0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.015 -1.469 1.141 1.00 0.00 H new ATOM 140 N GLU A 7 -9.178 -2.099 -5.892 1.00 0.00 N ATOM 141 CA GLU A 7 -8.454 -3.283 -6.323 1.00 0.00 C ATOM 142 C GLU A 7 -7.409 -2.928 -7.388 1.00 0.00 C ATOM 143 O GLU A 7 -6.360 -3.563 -7.468 1.00 0.00 O ATOM 144 CB GLU A 7 -9.424 -4.335 -6.867 1.00 0.00 C ATOM 145 CG GLU A 7 -10.501 -4.746 -5.876 1.00 0.00 C ATOM 146 CD GLU A 7 -9.930 -5.346 -4.606 1.00 0.00 C ATOM 147 OE1 GLU A 7 -9.187 -4.635 -3.896 1.00 0.00 O ATOM 148 OE2 GLU A 7 -10.224 -6.526 -4.322 1.00 0.00 O ATOM 0 H GLU A 7 -10.112 -2.007 -6.291 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.936 -3.696 -5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.901 -3.946 -7.767 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -8.859 -5.219 -7.163 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.106 -3.876 -5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.166 -5.470 -6.348 1.00 0.00 H new ATOM 155 N ASP A 8 -7.718 -1.931 -8.225 1.00 0.00 N ATOM 156 CA ASP A 8 -6.810 -1.518 -9.303 1.00 0.00 C ATOM 157 C ASP A 8 -5.484 -0.955 -8.773 1.00 0.00 C ATOM 158 O ASP A 8 -4.407 -1.421 -9.152 1.00 0.00 O ATOM 159 CB ASP A 8 -7.502 -0.515 -10.214 1.00 0.00 C ATOM 160 CG ASP A 8 -8.433 -1.182 -11.206 1.00 0.00 C ATOM 161 OD1 ASP A 8 -7.951 -2.007 -12.010 1.00 0.00 O ATOM 162 OD2 ASP A 8 -9.645 -0.879 -11.180 1.00 0.00 O ATOM 0 H ASP A 8 -8.586 -1.397 -8.178 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.560 -2.409 -9.878 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.068 0.192 -9.608 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.750 0.059 -10.755 1.00 0.00 H new ATOM 167 N ILE A 9 -5.565 0.014 -7.869 1.00 0.00 N ATOM 168 CA ILE A 9 -4.382 0.601 -7.263 1.00 0.00 C ATOM 169 C ILE A 9 -3.690 -0.452 -6.417 1.00 0.00 C ATOM 170 O ILE A 9 -2.482 -0.653 -6.524 1.00 0.00 O ATOM 171 CB ILE A 9 -4.736 1.839 -6.400 1.00 0.00 C ATOM 172 CG1 ILE A 9 -5.031 3.042 -7.296 1.00 0.00 C ATOM 173 CG2 ILE A 9 -3.616 2.168 -5.419 1.00 0.00 C ATOM 174 CD1 ILE A 9 -5.416 4.289 -6.528 1.00 0.00 C ATOM 0 H ILE A 9 -6.445 0.410 -7.539 1.00 0.00 H new ATOM 0 HA ILE A 9 -3.715 0.941 -8.055 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.629 1.602 -5.821 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.152 3.256 -7.904 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.838 2.784 -7.982 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.894 3.041 -4.828 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.452 1.319 -4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.700 2.380 -5.970 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.611 5.102 -7.228 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.313 4.092 -5.941 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.601 4.572 -5.861 1.00 0.00 H new ATOM 186 N ARG A 10 -4.476 -1.153 -5.602 1.00 0.00 N ATOM 187 CA ARG A 10 -3.941 -2.218 -4.767 1.00 0.00 C ATOM 188 C ARG A 10 -3.213 -3.217 -5.649 1.00 0.00 C ATOM 189 O ARG A 10 -2.247 -3.852 -5.227 1.00 0.00 O ATOM 190 CB ARG A 10 -5.067 -2.925 -4.008 1.00 0.00 C ATOM 191 CG ARG A 10 -4.585 -3.718 -2.806 1.00 0.00 C ATOM 192 CD ARG A 10 -5.725 -4.467 -2.139 1.00 0.00 C ATOM 193 NE ARG A 10 -6.327 -5.455 -3.030 1.00 0.00 N ATOM 194 CZ ARG A 10 -7.337 -6.250 -2.683 1.00 0.00 C ATOM 195 NH1 ARG A 10 -7.863 -6.173 -1.466 1.00 0.00 N ATOM 196 NH2 ARG A 10 -7.824 -7.122 -3.555 1.00 0.00 N ATOM 0 H ARG A 10 -5.480 -1.001 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.252 -1.790 -4.039 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.792 -2.182 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -5.588 -3.596 -4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.818 -4.426 -3.120 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.121 -3.044 -2.086 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.356 -4.965 -1.242 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -6.487 -3.756 -1.818 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.951 -5.541 -3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.493 -5.502 -0.792 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.637 -6.784 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.425 -7.184 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.598 -7.731 -3.289 1.00 0.00 H new ATOM 210 N GLY A 11 -3.674 -3.328 -6.893 1.00 0.00 N ATOM 211 CA GLY A 11 -3.036 -4.227 -7.832 1.00 0.00 C ATOM 212 C GLY A 11 -1.625 -3.771 -8.092 1.00 0.00 C ATOM 213 O GLY A 11 -0.680 -4.560 -8.074 1.00 0.00 O ATOM 0 H GLY A 11 -4.473 -2.814 -7.263 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.033 -5.242 -7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.598 -4.252 -8.766 1.00 0.00 H new ATOM 217 N GLN A 12 -1.493 -2.467 -8.290 1.00 0.00 N ATOM 218 CA GLN A 12 -0.201 -1.849 -8.509 1.00 0.00 C ATOM 219 C GLN A 12 0.634 -1.934 -7.233 1.00 0.00 C ATOM 220 O GLN A 12 1.863 -1.984 -7.282 1.00 0.00 O ATOM 221 CB GLN A 12 -0.383 -0.390 -8.926 1.00 0.00 C ATOM 222 CG GLN A 12 -1.131 -0.216 -10.237 1.00 0.00 C ATOM 223 CD GLN A 12 -1.253 1.237 -10.650 1.00 0.00 C ATOM 224 OE1 GLN A 12 -0.250 1.925 -10.845 1.00 0.00 O ATOM 225 NE2 GLN A 12 -2.486 1.713 -10.785 1.00 0.00 N ATOM 0 H GLN A 12 -2.276 -1.814 -8.303 1.00 0.00 H new ATOM 0 HA GLN A 12 0.319 -2.378 -9.308 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.920 0.139 -8.139 1.00 0.00 H new ATOM 0 HB3 GLN A 12 0.597 0.078 -9.013 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.616 -0.771 -11.021 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.127 -0.648 -10.143 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.288 1.107 -10.613 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.630 2.684 -11.060 1.00 0.00 H new ATOM 234 N ILE A 13 -0.053 -1.956 -6.089 1.00 0.00 N ATOM 235 CA ILE A 13 0.608 -2.043 -4.793 1.00 0.00 C ATOM 236 C ILE A 13 1.222 -3.423 -4.602 1.00 0.00 C ATOM 237 O ILE A 13 2.353 -3.548 -4.138 1.00 0.00 O ATOM 238 CB ILE A 13 -0.368 -1.748 -3.634 1.00 0.00 C ATOM 239 CG1 ILE A 13 -0.921 -0.327 -3.752 1.00 0.00 C ATOM 240 CG2 ILE A 13 0.320 -1.940 -2.289 1.00 0.00 C ATOM 241 CD1 ILE A 13 -1.917 0.027 -2.670 1.00 0.00 C ATOM 0 H ILE A 13 -1.071 -1.914 -6.038 1.00 0.00 H new ATOM 0 HA ILE A 13 1.394 -1.288 -4.778 1.00 0.00 H new ATOM 0 HB ILE A 13 -1.198 -2.451 -3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -0.092 0.380 -3.717 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.398 -0.211 -4.725 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -0.385 -1.727 -1.486 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.669 -2.969 -2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.170 -1.261 -2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.266 1.049 -2.817 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.765 -0.657 -2.718 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.439 -0.056 -1.694 1.00 0.00 H new ATOM 253 N ILE A 14 0.476 -4.456 -4.978 1.00 0.00 N ATOM 254 CA ILE A 14 0.963 -5.823 -4.863 1.00 0.00 C ATOM 255 C ILE A 14 2.251 -5.987 -5.663 1.00 0.00 C ATOM 256 O ILE A 14 3.250 -6.492 -5.153 1.00 0.00 O ATOM 257 CB ILE A 14 -0.099 -6.838 -5.341 1.00 0.00 C ATOM 258 CG1 ILE A 14 -1.203 -6.983 -4.291 1.00 0.00 C ATOM 259 CG2 ILE A 14 0.528 -8.195 -5.643 1.00 0.00 C ATOM 260 CD1 ILE A 14 -0.695 -7.447 -2.944 1.00 0.00 C ATOM 0 H ILE A 14 -0.465 -4.372 -5.363 1.00 0.00 H new ATOM 0 HA ILE A 14 1.167 -6.024 -3.811 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.536 -6.459 -6.265 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.707 -6.024 -4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.948 -7.691 -4.654 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.245 -8.887 -5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.278 -8.083 -6.426 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.000 -8.586 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.530 -7.528 -2.248 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -0.216 -8.420 -3.051 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.028 -6.727 -2.560 1.00 0.00 H new ATOM 272 N GLY A 15 2.228 -5.527 -6.910 1.00 0.00 N ATOM 273 CA GLY A 15 3.412 -5.603 -7.743 1.00 0.00 C ATOM 274 C GLY A 15 4.511 -4.714 -7.202 1.00 0.00 C ATOM 275 O GLY A 15 5.688 -5.074 -7.221 1.00 0.00 O ATOM 0 H GLY A 15 1.414 -5.105 -7.356 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.763 -6.634 -7.790 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.165 -5.304 -8.761 1.00 0.00 H new ATOM 279 N ALA A 16 4.108 -3.549 -6.704 1.00 0.00 N ATOM 280 CA ALA A 16 5.037 -2.585 -6.129 1.00 0.00 C ATOM 281 C ALA A 16 5.768 -3.188 -4.932 1.00 0.00 C ATOM 282 O ALA A 16 6.935 -2.890 -4.682 1.00 0.00 O ATOM 283 CB ALA A 16 4.284 -1.325 -5.714 1.00 0.00 C ATOM 0 H ALA A 16 3.133 -3.249 -6.688 1.00 0.00 H new ATOM 0 HA ALA A 16 5.780 -2.322 -6.882 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.984 -0.608 -5.285 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.803 -0.884 -6.587 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.527 -1.581 -4.973 1.00 0.00 H new ATOM 289 N LEU A 17 5.060 -4.042 -4.201 1.00 0.00 N ATOM 290 CA LEU A 17 5.601 -4.708 -3.026 1.00 0.00 C ATOM 291 C LEU A 17 6.383 -5.952 -3.425 1.00 0.00 C ATOM 292 O LEU A 17 7.314 -6.367 -2.735 1.00 0.00 O ATOM 293 CB LEU A 17 4.459 -5.092 -2.081 1.00 0.00 C ATOM 294 CG LEU A 17 3.779 -3.920 -1.362 1.00 0.00 C ATOM 295 CD1 LEU A 17 2.496 -4.378 -0.685 1.00 0.00 C ATOM 296 CD2 LEU A 17 4.725 -3.299 -0.342 1.00 0.00 C ATOM 0 H LEU A 17 4.093 -4.291 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 17 6.279 -4.023 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.704 -5.634 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.847 -5.781 -1.331 1.00 0.00 H new ATOM 0 HG LEU A 17 3.525 -3.164 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.029 -3.532 -0.181 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.812 -4.777 -1.434 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.727 -5.154 0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.226 -2.469 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.009 -4.050 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.618 -2.933 -0.849 1.00 0.00 H new ATOM 308 N ALA A 18 5.977 -6.550 -4.539 1.00 0.00 N ATOM 309 CA ALA A 18 6.612 -7.764 -5.049 1.00 0.00 C ATOM 310 C ALA A 18 8.060 -7.528 -5.486 1.00 0.00 C ATOM 311 O ALA A 18 8.404 -7.735 -6.650 1.00 0.00 O ATOM 312 CB ALA A 18 5.799 -8.329 -6.204 1.00 0.00 C ATOM 0 H ALA A 18 5.204 -6.212 -5.112 1.00 0.00 H new ATOM 0 HA ALA A 18 6.639 -8.484 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.279 -9.233 -6.578 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.793 -8.568 -5.858 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.742 -7.591 -7.004 1.00 0.00 H new ATOM 318 N GLY A 19 8.907 -7.105 -4.551 1.00 0.00 N ATOM 319 CA GLY A 19 10.305 -6.868 -4.876 1.00 0.00 C ATOM 320 C GLY A 19 11.115 -6.377 -3.689 1.00 0.00 C ATOM 321 O GLY A 19 12.071 -5.620 -3.855 1.00 0.00 O ATOM 0 H GLY A 19 8.653 -6.923 -3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.746 -7.791 -5.253 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.366 -6.134 -5.679 1.00 0.00 H new ATOM 325 N ALA A 20 10.735 -6.807 -2.490 1.00 0.00 N ATOM 326 CA ALA A 20 11.435 -6.410 -1.273 1.00 0.00 C ATOM 327 C ALA A 20 12.103 -7.604 -0.623 1.00 0.00 C ATOM 328 O ALA A 20 12.173 -8.685 -1.206 1.00 0.00 O ATOM 329 CB ALA A 20 10.456 -5.761 -0.302 1.00 0.00 C ATOM 0 H ALA A 20 9.944 -7.432 -2.335 1.00 0.00 H new ATOM 0 HA ALA A 20 12.209 -5.689 -1.537 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.984 -5.467 0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.013 -4.880 -0.766 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.669 -6.472 -0.049 1.00 0.00 H new ATOM 335 N ASP A 21 12.560 -7.404 0.603 1.00 0.00 N ATOM 336 CA ASP A 21 13.188 -8.469 1.375 1.00 0.00 C ATOM 337 C ASP A 21 12.176 -9.603 1.529 1.00 0.00 C ATOM 338 O ASP A 21 11.688 -10.124 0.527 1.00 0.00 O ATOM 339 CB ASP A 21 13.633 -7.917 2.727 1.00 0.00 C ATOM 340 CG ASP A 21 14.882 -7.063 2.621 1.00 0.00 C ATOM 341 OD1 ASP A 21 15.456 -6.984 1.515 1.00 0.00 O ATOM 342 OD2 ASP A 21 15.293 -6.484 3.648 1.00 0.00 O ATOM 0 H ASP A 21 12.508 -6.509 1.089 1.00 0.00 H new ATOM 0 HA ASP A 21 14.074 -8.855 0.871 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.826 -7.324 3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.819 -8.745 3.411 1.00 0.00 H new ATOM 347 N PHE A 22 11.795 -9.964 2.757 1.00 0.00 N ATOM 348 CA PHE A 22 10.777 -10.990 2.912 1.00 0.00 C ATOM 349 C PHE A 22 9.520 -10.445 2.241 1.00 0.00 C ATOM 350 O PHE A 22 9.588 -9.394 1.602 1.00 0.00 O ATOM 351 CB PHE A 22 10.555 -11.349 4.406 1.00 0.00 C ATOM 352 CG PHE A 22 9.731 -10.367 5.225 1.00 0.00 C ATOM 353 CD1 PHE A 22 8.621 -9.728 4.694 1.00 0.00 C ATOM 354 CD2 PHE A 22 10.075 -10.090 6.540 1.00 0.00 C ATOM 355 CE1 PHE A 22 7.877 -8.844 5.434 1.00 0.00 C ATOM 356 CE2 PHE A 22 9.328 -9.199 7.291 1.00 0.00 C ATOM 357 CZ PHE A 22 8.228 -8.575 6.733 1.00 0.00 C ATOM 0 H PHE A 22 12.163 -9.575 3.625 1.00 0.00 H new ATOM 0 HA PHE A 22 11.077 -11.927 2.443 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.070 -12.324 4.454 1.00 0.00 H new ATOM 0 HB3 PHE A 22 11.531 -11.454 4.880 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.335 -9.931 3.673 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.933 -10.574 6.982 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.017 -8.361 4.995 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.605 -8.991 8.314 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.646 -7.878 7.318 1.00 0.00 H new ATOM 367 N PRO A 23 8.352 -11.079 2.364 1.00 0.00 N ATOM 368 CA PRO A 23 7.162 -10.529 1.744 1.00 0.00 C ATOM 369 C PRO A 23 6.675 -9.252 2.453 1.00 0.00 C ATOM 370 O PRO A 23 5.574 -9.240 2.996 1.00 0.00 O ATOM 371 CB PRO A 23 6.143 -11.660 1.857 1.00 0.00 C ATOM 372 CG PRO A 23 6.573 -12.441 3.048 1.00 0.00 C ATOM 373 CD PRO A 23 8.074 -12.321 3.114 1.00 0.00 C ATOM 0 HA PRO A 23 7.337 -10.218 0.714 1.00 0.00 H new ATOM 0 HB2 PRO A 23 5.133 -11.271 1.983 1.00 0.00 H new ATOM 0 HB3 PRO A 23 6.137 -12.278 0.959 1.00 0.00 H new ATOM 0 HG2 PRO A 23 6.112 -12.052 3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 23 6.270 -13.484 2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 23 8.427 -12.256 4.143 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.566 -13.182 2.662 1.00 0.00 H new ATOM 381 N ILE A 24 7.508 -8.174 2.416 1.00 0.00 N ATOM 382 CA ILE A 24 7.172 -6.852 3.011 1.00 0.00 C ATOM 383 C ILE A 24 7.963 -6.474 4.286 1.00 0.00 C ATOM 384 O ILE A 24 7.376 -6.332 5.361 1.00 0.00 O ATOM 385 CB ILE A 24 5.662 -6.736 3.304 1.00 0.00 C ATOM 386 CG1 ILE A 24 4.873 -6.939 2.016 1.00 0.00 C ATOM 387 CG2 ILE A 24 5.326 -5.381 3.911 1.00 0.00 C ATOM 388 CD1 ILE A 24 5.200 -5.907 0.974 1.00 0.00 C ATOM 0 H ILE A 24 8.427 -8.199 1.974 1.00 0.00 H new ATOM 0 HA ILE A 24 7.475 -6.140 2.243 1.00 0.00 H new ATOM 0 HB ILE A 24 5.390 -7.508 4.024 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.082 -7.932 1.618 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.806 -6.902 2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.255 -5.326 4.108 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.874 -5.255 4.845 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.608 -4.591 3.215 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.611 -6.097 0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.965 -4.914 1.359 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.261 -5.960 0.730 1.00 0.00 H new ATOM 400 N ASN A 25 9.274 -6.270 4.168 1.00 0.00 N ATOM 401 CA ASN A 25 10.096 -5.868 5.324 1.00 0.00 C ATOM 402 C ASN A 25 9.710 -4.486 5.827 1.00 0.00 C ATOM 403 O ASN A 25 10.504 -3.550 5.728 1.00 0.00 O ATOM 404 CB ASN A 25 11.577 -5.825 4.961 1.00 0.00 C ATOM 405 CG ASN A 25 12.298 -7.140 5.191 1.00 0.00 C ATOM 406 OD1 ASN A 25 11.552 -8.227 5.267 1.00 0.00 O flip ATOM 407 ND2 ASN A 25 13.525 -7.175 5.278 1.00 0.00 N flip ATOM 0 H ASN A 25 9.792 -6.373 3.296 1.00 0.00 H new ATOM 0 HA ASN A 25 9.917 -6.613 6.099 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.677 -5.544 3.913 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.064 -5.046 5.548 1.00 0.00 H new ATOM 0 HD21 ASN A 25 14.066 -6.312 5.214 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.001 -8.067 5.414 1.00 0.00 H new ATOM 414 N SER A 26 8.504 -4.339 6.350 1.00 0.00 N ATOM 415 CA SER A 26 8.062 -3.042 6.833 1.00 0.00 C ATOM 416 C SER A 26 8.145 -2.033 5.698 1.00 0.00 C ATOM 417 O SER A 26 8.861 -2.245 4.719 1.00 0.00 O ATOM 418 CB SER A 26 8.922 -2.572 8.009 1.00 0.00 C ATOM 419 OG SER A 26 10.190 -2.116 7.571 1.00 0.00 O ATOM 0 H SER A 26 7.822 -5.091 6.450 1.00 0.00 H new ATOM 0 HA SER A 26 7.032 -3.129 7.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.409 -1.770 8.540 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.052 -3.391 8.717 1.00 0.00 H new ATOM 0 HG SER A 26 10.343 -2.410 6.649 1.00 0.00 H new ATOM 425 N PRO A 27 7.413 -0.931 5.787 1.00 0.00 N ATOM 426 CA PRO A 27 7.427 0.071 4.738 1.00 0.00 C ATOM 427 C PRO A 27 8.832 0.482 4.335 1.00 0.00 C ATOM 428 O PRO A 27 9.079 0.776 3.181 1.00 0.00 O ATOM 429 CB PRO A 27 6.653 1.244 5.338 1.00 0.00 C ATOM 430 CG PRO A 27 5.767 0.626 6.367 1.00 0.00 C ATOM 431 CD PRO A 27 6.504 -0.579 6.890 1.00 0.00 C ATOM 0 HA PRO A 27 6.983 -0.306 3.816 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.326 1.976 5.783 1.00 0.00 H new ATOM 0 HB3 PRO A 27 6.072 1.766 4.577 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.554 1.331 7.171 1.00 0.00 H new ATOM 0 HG3 PRO A 27 4.809 0.338 5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 27 7.052 -0.349 7.804 1.00 0.00 H new ATOM 0 HD3 PRO A 27 5.822 -1.396 7.124 1.00 0.00 H new ATOM 439 N GLU A 28 9.760 0.492 5.271 1.00 0.00 N ATOM 440 CA GLU A 28 11.129 0.868 4.943 1.00 0.00 C ATOM 441 C GLU A 28 11.637 0.064 3.739 1.00 0.00 C ATOM 442 O GLU A 28 12.044 0.627 2.718 1.00 0.00 O ATOM 443 CB GLU A 28 12.039 0.636 6.150 1.00 0.00 C ATOM 444 CG GLU A 28 11.573 1.351 7.408 1.00 0.00 C ATOM 445 CD GLU A 28 11.518 2.858 7.241 1.00 0.00 C ATOM 446 OE1 GLU A 28 10.760 3.330 6.367 1.00 0.00 O ATOM 447 OE2 GLU A 28 12.233 3.563 7.982 1.00 0.00 O ATOM 0 H GLU A 28 9.601 0.250 6.249 1.00 0.00 H new ATOM 0 HA GLU A 28 11.144 1.926 4.683 1.00 0.00 H new ATOM 0 HB2 GLU A 28 12.098 -0.434 6.350 1.00 0.00 H new ATOM 0 HB3 GLU A 28 13.047 0.970 5.904 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.584 0.984 7.684 1.00 0.00 H new ATOM 0 HG3 GLU A 28 12.245 1.105 8.230 1.00 0.00 H new ATOM 454 N GLU A 29 11.608 -1.256 3.865 1.00 0.00 N ATOM 455 CA GLU A 29 12.073 -2.137 2.804 1.00 0.00 C ATOM 456 C GLU A 29 11.099 -2.250 1.648 1.00 0.00 C ATOM 457 O GLU A 29 11.454 -1.972 0.509 1.00 0.00 O ATOM 458 CB GLU A 29 12.253 -3.511 3.358 1.00 0.00 C ATOM 459 CG GLU A 29 12.851 -4.470 2.344 1.00 0.00 C ATOM 460 CD GLU A 29 14.242 -4.057 1.899 1.00 0.00 C ATOM 461 OE1 GLU A 29 14.779 -3.081 2.463 1.00 0.00 O ATOM 462 OE2 GLU A 29 14.792 -4.706 0.985 1.00 0.00 O ATOM 0 H GLU A 29 11.266 -1.741 4.695 1.00 0.00 H new ATOM 0 HA GLU A 29 13.002 -1.706 2.431 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.899 -3.465 4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.289 -3.894 3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.894 -5.470 2.776 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.197 -4.527 1.474 1.00 0.00 H new ATOM 469 N LEU A 30 9.875 -2.692 1.934 1.00 0.00 N ATOM 470 CA LEU A 30 8.879 -2.861 0.885 1.00 0.00 C ATOM 471 C LEU A 30 8.809 -1.588 0.053 1.00 0.00 C ATOM 472 O LEU A 30 8.740 -1.637 -1.174 1.00 0.00 O ATOM 473 CB LEU A 30 7.518 -3.178 1.505 1.00 0.00 C ATOM 474 CG LEU A 30 6.851 -2.003 2.217 1.00 0.00 C ATOM 475 CD1 LEU A 30 6.162 -1.081 1.221 1.00 0.00 C ATOM 476 CD2 LEU A 30 5.864 -2.490 3.265 1.00 0.00 C ATOM 0 H LEU A 30 9.555 -2.936 2.871 1.00 0.00 H new ATOM 0 HA LEU A 30 9.161 -3.692 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.851 -3.536 0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.640 -3.995 2.217 1.00 0.00 H new ATOM 0 HG LEU A 30 7.632 -1.435 2.723 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.695 -0.253 1.754 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.897 -0.691 0.517 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.399 -1.638 0.677 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.403 -1.633 3.757 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.092 -3.092 2.786 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.388 -3.095 4.005 1.00 0.00 H new ATOM 488 N MET A 31 8.886 -0.447 0.732 1.00 0.00 N ATOM 489 CA MET A 31 8.889 0.841 0.056 1.00 0.00 C ATOM 490 C MET A 31 10.133 0.921 -0.806 1.00 0.00 C ATOM 491 O MET A 31 10.108 1.488 -1.899 1.00 0.00 O ATOM 492 CB MET A 31 8.899 1.989 1.065 1.00 0.00 C ATOM 493 CG MET A 31 8.482 3.334 0.509 1.00 0.00 C ATOM 494 SD MET A 31 8.826 4.679 1.670 1.00 0.00 S ATOM 495 CE MET A 31 8.060 4.081 3.177 1.00 0.00 C ATOM 0 H MET A 31 8.947 -0.391 1.749 1.00 0.00 H new ATOM 0 HA MET A 31 7.988 0.930 -0.551 1.00 0.00 H new ATOM 0 HB2 MET A 31 8.235 1.733 1.891 1.00 0.00 H new ATOM 0 HB3 MET A 31 9.903 2.080 1.479 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.008 3.519 -0.427 1.00 0.00 H new ATOM 0 HG3 MET A 31 7.417 3.317 0.278 1.00 0.00 H new ATOM 0 HE1 MET A 31 7.264 4.763 3.476 1.00 0.00 H new ATOM 0 HE2 MET A 31 7.642 3.090 3.004 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.808 4.026 3.968 1.00 0.00 H new ATOM 505 N ALA A 32 11.229 0.328 -0.314 1.00 0.00 N ATOM 506 CA ALA A 32 12.468 0.333 -1.073 1.00 0.00 C ATOM 507 C ALA A 32 12.328 -0.533 -2.320 1.00 0.00 C ATOM 508 O ALA A 32 12.947 -0.271 -3.352 1.00 0.00 O ATOM 509 CB ALA A 32 13.626 -0.139 -0.211 1.00 0.00 C ATOM 0 H ALA A 32 11.276 -0.149 0.586 1.00 0.00 H new ATOM 0 HA ALA A 32 12.679 1.355 -1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 32 14.545 -0.128 -0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 32 13.735 0.525 0.647 1.00 0.00 H new ATOM 0 HB3 ALA A 32 13.430 -1.153 0.138 1.00 0.00 H new ATOM 515 N ALA A 33 11.501 -1.569 -2.209 1.00 0.00 N ATOM 516 CA ALA A 33 11.256 -2.493 -3.307 1.00 0.00 C ATOM 517 C ALA A 33 10.558 -1.806 -4.472 1.00 0.00 C ATOM 518 O ALA A 33 10.849 -2.087 -5.635 1.00 0.00 O ATOM 519 CB ALA A 33 10.418 -3.656 -2.817 1.00 0.00 C ATOM 0 H ALA A 33 10.984 -1.789 -1.357 1.00 0.00 H new ATOM 0 HA ALA A 33 12.220 -2.857 -3.664 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.236 -4.346 -3.641 1.00 0.00 H new ATOM 0 HB2 ALA A 33 10.948 -4.176 -2.019 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.466 -3.284 -2.438 1.00 0.00 H new ATOM 525 N LEU A 34 9.624 -0.917 -4.148 1.00 0.00 N ATOM 526 CA LEU A 34 8.857 -0.189 -5.159 1.00 0.00 C ATOM 527 C LEU A 34 9.735 0.227 -6.348 1.00 0.00 C ATOM 528 O LEU A 34 10.849 0.717 -6.167 1.00 0.00 O ATOM 529 CB LEU A 34 8.196 1.036 -4.518 1.00 0.00 C ATOM 530 CG LEU A 34 6.866 0.762 -3.796 1.00 0.00 C ATOM 531 CD1 LEU A 34 6.971 -0.459 -2.895 1.00 0.00 C ATOM 532 CD2 LEU A 34 6.440 1.973 -2.977 1.00 0.00 C ATOM 0 H LEU A 34 9.377 -0.681 -3.187 1.00 0.00 H new ATOM 0 HA LEU A 34 8.086 -0.854 -5.548 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.894 1.474 -3.805 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.023 1.782 -5.293 1.00 0.00 H new ATOM 0 HG LEU A 34 6.112 0.565 -4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.016 -0.628 -2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.227 -1.333 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.745 -0.293 -2.146 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.497 1.759 -2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.205 2.197 -2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.313 2.832 -3.636 1.00 0.00 H new ATOM 544 N PRO A 35 9.239 0.017 -7.585 1.00 0.00 N ATOM 545 CA PRO A 35 9.969 0.349 -8.816 1.00 0.00 C ATOM 546 C PRO A 35 10.570 1.751 -8.790 1.00 0.00 C ATOM 547 O PRO A 35 11.601 2.004 -9.413 1.00 0.00 O ATOM 548 CB PRO A 35 8.905 0.240 -9.922 1.00 0.00 C ATOM 549 CG PRO A 35 7.600 0.049 -9.216 1.00 0.00 C ATOM 550 CD PRO A 35 7.931 -0.574 -7.894 1.00 0.00 C ATOM 0 HA PRO A 35 10.819 -0.317 -8.962 1.00 0.00 H new ATOM 0 HB2 PRO A 35 8.888 1.139 -10.538 1.00 0.00 H new ATOM 0 HB3 PRO A 35 9.116 -0.598 -10.586 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.087 1.001 -9.081 1.00 0.00 H new ATOM 0 HG3 PRO A 35 6.934 -0.593 -9.794 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.187 -0.334 -7.134 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.981 -1.661 -7.958 1.00 0.00 H new ATOM 605 N THR A 40 7.343 4.516 -4.577 1.00 0.00 N ATOM 606 CA THR A 40 6.454 4.733 -5.717 1.00 0.00 C ATOM 607 C THR A 40 4.996 4.809 -5.258 1.00 0.00 C ATOM 608 O THR A 40 4.578 4.049 -4.384 1.00 0.00 O ATOM 609 CB THR A 40 6.567 3.611 -6.780 1.00 0.00 C ATOM 610 OG1 THR A 40 5.968 4.043 -8.007 1.00 0.00 O ATOM 611 CG2 THR A 40 5.878 2.334 -6.317 1.00 0.00 C ATOM 0 HA THR A 40 6.765 5.675 -6.168 1.00 0.00 H new ATOM 0 HB THR A 40 7.626 3.401 -6.929 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.043 3.331 -8.676 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.976 1.568 -7.086 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.342 1.984 -5.395 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.822 2.535 -6.138 1.00 0.00 H new ATOM 619 N THR A 41 4.217 5.707 -5.852 1.00 0.00 N ATOM 620 CA THR A 41 2.810 5.828 -5.490 1.00 0.00 C ATOM 621 C THR A 41 1.906 5.453 -6.654 1.00 0.00 C ATOM 622 O THR A 41 1.999 6.025 -7.739 1.00 0.00 O ATOM 623 CB THR A 41 2.439 7.246 -5.014 1.00 0.00 C ATOM 624 OG1 THR A 41 1.022 7.348 -4.841 1.00 0.00 O ATOM 625 CG2 THR A 41 2.908 8.299 -5.996 1.00 0.00 C ATOM 0 H THR A 41 4.530 6.353 -6.576 1.00 0.00 H new ATOM 0 HA THR A 41 2.657 5.135 -4.663 1.00 0.00 H new ATOM 0 HB THR A 41 2.940 7.421 -4.062 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.601 7.551 -5.702 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.630 9.287 -5.630 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.991 8.242 -6.101 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.440 8.127 -6.965 1.00 0.00 H new ATOM 633 N CYS A 42 1.020 4.495 -6.412 1.00 0.00 N ATOM 634 CA CYS A 42 0.078 4.047 -7.429 1.00 0.00 C ATOM 635 C CYS A 42 -1.031 5.079 -7.595 1.00 0.00 C ATOM 636 O CYS A 42 -2.209 4.787 -7.386 1.00 0.00 O ATOM 637 CB CYS A 42 -0.509 2.691 -7.035 1.00 0.00 C ATOM 638 SG CYS A 42 0.737 1.449 -6.616 1.00 0.00 S ATOM 0 H CYS A 42 0.934 4.012 -5.518 1.00 0.00 H new ATOM 0 HA CYS A 42 0.600 3.937 -8.380 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.173 2.827 -6.182 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.119 2.317 -7.857 1.00 0.00 H new ATOM 0 HG CYS A 42 0.999 1.509 -5.344 1.00 0.00 H new ATOM 644 N LYS A 43 -0.638 6.300 -7.949 1.00 0.00 N ATOM 645 CA LYS A 43 -1.582 7.394 -8.117 1.00 0.00 C ATOM 646 C LYS A 43 -2.371 7.262 -9.412 1.00 0.00 C ATOM 647 O LYS A 43 -1.829 6.885 -10.452 1.00 0.00 O ATOM 648 CB LYS A 43 -0.841 8.732 -8.099 1.00 0.00 C ATOM 649 CG LYS A 43 0.192 8.871 -9.204 1.00 0.00 C ATOM 650 CD LYS A 43 0.903 10.212 -9.135 1.00 0.00 C ATOM 651 CE LYS A 43 1.938 10.353 -10.241 1.00 0.00 C ATOM 652 NZ LYS A 43 1.322 10.257 -11.593 1.00 0.00 N ATOM 0 H LYS A 43 0.334 6.554 -8.125 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.287 7.353 -7.287 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.567 9.541 -8.188 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.347 8.851 -7.135 1.00 0.00 H new ATOM 0 HG2 LYS A 43 0.923 8.066 -9.124 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.294 8.765 -10.174 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.172 11.017 -9.215 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.389 10.318 -8.165 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.448 11.311 -10.141 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.695 9.577 -10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.000 10.589 -12.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.068 9.268 -11.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.466 10.847 -11.627 1.00 0.00 H new ATOM 712 N GLU A 48 -3.024 9.932 -4.943 1.00 0.00 N ATOM 713 CA GLU A 48 -1.772 9.190 -4.928 1.00 0.00 C ATOM 714 C GLU A 48 -1.710 8.278 -3.708 1.00 0.00 C ATOM 715 O GLU A 48 -2.002 8.702 -2.591 1.00 0.00 O ATOM 716 CB GLU A 48 -0.580 10.149 -4.908 1.00 0.00 C ATOM 717 CG GLU A 48 -0.678 11.272 -5.930 1.00 0.00 C ATOM 718 CD GLU A 48 0.507 12.218 -5.874 1.00 0.00 C ATOM 719 OE1 GLU A 48 1.407 11.997 -5.037 1.00 0.00 O ATOM 720 OE2 GLU A 48 0.534 13.181 -6.669 1.00 0.00 O ATOM 0 HA GLU A 48 -1.726 8.584 -5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -0.492 10.583 -3.912 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.333 9.583 -5.091 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.749 10.843 -6.930 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.596 11.835 -5.759 1.00 0.00 H new ATOM 727 N LEU A 49 -1.322 7.027 -3.925 1.00 0.00 N ATOM 728 CA LEU A 49 -1.214 6.063 -2.837 1.00 0.00 C ATOM 729 C LEU A 49 0.156 5.400 -2.842 1.00 0.00 C ATOM 730 O LEU A 49 0.616 4.912 -3.874 1.00 0.00 O ATOM 731 CB LEU A 49 -2.310 4.999 -2.949 1.00 0.00 C ATOM 732 CG LEU A 49 -3.739 5.508 -2.757 1.00 0.00 C ATOM 733 CD1 LEU A 49 -3.898 6.146 -1.385 1.00 0.00 C ATOM 734 CD2 LEU A 49 -4.112 6.494 -3.855 1.00 0.00 C ATOM 0 H LEU A 49 -1.077 6.657 -4.843 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.340 6.599 -1.896 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.238 4.529 -3.930 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.116 4.223 -2.209 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.417 4.657 -2.821 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.921 6.503 -1.266 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -3.679 5.408 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -3.208 6.985 -1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.133 6.843 -3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.430 7.343 -3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.041 6.002 -4.825 1.00 0.00 H new ATOM 746 N LYS A 50 0.802 5.382 -1.683 1.00 0.00 N ATOM 747 CA LYS A 50 2.122 4.777 -1.552 1.00 0.00 C ATOM 748 C LYS A 50 2.381 4.365 -0.110 1.00 0.00 C ATOM 749 O LYS A 50 1.465 4.317 0.710 1.00 0.00 O ATOM 750 CB LYS A 50 3.207 5.758 -2.008 1.00 0.00 C ATOM 751 CG LYS A 50 3.308 6.993 -1.126 1.00 0.00 C ATOM 752 CD LYS A 50 4.600 7.763 -1.363 1.00 0.00 C ATOM 753 CE LYS A 50 4.723 8.237 -2.801 1.00 0.00 C ATOM 754 NZ LYS A 50 5.977 9.008 -3.026 1.00 0.00 N ATOM 0 H LYS A 50 0.433 5.780 -0.819 1.00 0.00 H new ATOM 0 HA LYS A 50 2.153 3.890 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.169 5.246 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.001 6.067 -3.033 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.457 7.646 -1.319 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.251 6.696 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.638 8.622 -0.693 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.451 7.128 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 50 4.701 7.377 -3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.864 8.859 -3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.023 9.313 -4.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.987 9.843 -2.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.798 8.407 -2.810 1.00 0.00 H new ATOM 768 N ALA A 51 3.638 4.075 0.194 1.00 0.00 N ATOM 769 CA ALA A 51 4.025 3.673 1.540 1.00 0.00 C ATOM 770 C ALA A 51 4.134 4.876 2.473 1.00 0.00 C ATOM 771 O ALA A 51 3.718 4.819 3.626 1.00 0.00 O ATOM 772 CB ALA A 51 5.334 2.908 1.502 1.00 0.00 C ATOM 0 H ALA A 51 4.408 4.110 -0.474 1.00 0.00 H new ATOM 0 HA ALA A 51 3.245 3.021 1.933 1.00 0.00 H new ATOM 0 HB1 ALA A 51 5.613 2.613 2.514 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.217 2.018 0.884 1.00 0.00 H new ATOM 0 HB3 ALA A 51 6.114 3.542 1.081 1.00 0.00 H new ATOM 778 N SER A 52 4.712 5.963 1.978 1.00 0.00 N ATOM 779 CA SER A 52 4.879 7.165 2.786 1.00 0.00 C ATOM 780 C SER A 52 3.534 7.809 3.113 1.00 0.00 C ATOM 781 O SER A 52 3.209 8.028 4.280 1.00 0.00 O ATOM 782 CB SER A 52 5.780 8.167 2.064 1.00 0.00 C ATOM 783 OG SER A 52 5.948 9.348 2.829 1.00 0.00 O ATOM 0 H SER A 52 5.071 6.038 1.026 1.00 0.00 H new ATOM 0 HA SER A 52 5.349 6.873 3.725 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.752 7.713 1.872 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.348 8.416 1.095 1.00 0.00 H new ATOM 0 HG SER A 52 6.529 9.971 2.345 1.00 0.00 H new ATOM 789 N ASP A 53 2.757 8.116 2.079 1.00 0.00 N ATOM 790 CA ASP A 53 1.453 8.741 2.257 1.00 0.00 C ATOM 791 C ASP A 53 0.446 7.782 2.890 1.00 0.00 C ATOM 792 O ASP A 53 -0.309 8.164 3.782 1.00 0.00 O ATOM 793 CB ASP A 53 0.918 9.238 0.912 1.00 0.00 C ATOM 794 CG ASP A 53 1.811 10.293 0.286 1.00 0.00 C ATOM 795 OD1 ASP A 53 2.842 10.637 0.901 1.00 0.00 O ATOM 796 OD2 ASP A 53 1.480 10.775 -0.817 1.00 0.00 O ATOM 0 H ASP A 53 3.010 7.941 1.106 1.00 0.00 H new ATOM 0 HA ASP A 53 1.584 9.585 2.934 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.823 8.394 0.228 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -0.082 9.649 1.052 1.00 0.00 H new ATOM 801 N ALA A 54 0.419 6.543 2.411 1.00 0.00 N ATOM 802 CA ALA A 54 -0.520 5.549 2.926 1.00 0.00 C ATOM 803 C ALA A 54 0.078 4.712 4.056 1.00 0.00 C ATOM 804 O ALA A 54 -0.525 4.568 5.119 1.00 0.00 O ATOM 805 CB ALA A 54 -0.985 4.646 1.796 1.00 0.00 C ATOM 0 H ALA A 54 1.033 6.203 1.671 1.00 0.00 H new ATOM 0 HA ALA A 54 -1.370 6.089 3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -1.685 3.907 2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -1.479 5.245 1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -0.125 4.137 1.360 1.00 0.00 H new ATOM 811 N GLY A 55 1.255 4.146 3.813 1.00 0.00 N ATOM 812 CA GLY A 55 1.907 3.309 4.810 1.00 0.00 C ATOM 813 C GLY A 55 2.064 3.987 6.160 1.00 0.00 C ATOM 814 O GLY A 55 2.214 3.310 7.177 1.00 0.00 O ATOM 0 H GLY A 55 1.773 4.251 2.941 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.330 2.393 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 55 2.891 3.018 4.442 1.00 0.00 H new ATOM 818 N GLN A 56 2.040 5.319 6.177 1.00 0.00 N ATOM 819 CA GLN A 56 2.190 6.073 7.426 1.00 0.00 C ATOM 820 C GLN A 56 1.366 5.451 8.548 1.00 0.00 C ATOM 821 O GLN A 56 1.740 5.516 9.720 1.00 0.00 O ATOM 822 CB GLN A 56 1.762 7.530 7.239 1.00 0.00 C ATOM 823 CG GLN A 56 0.314 7.696 6.809 1.00 0.00 C ATOM 824 CD GLN A 56 -0.159 9.135 6.912 1.00 0.00 C ATOM 825 OE1 GLN A 56 -0.127 9.734 7.987 1.00 0.00 O ATOM 826 NE2 GLN A 56 -0.604 9.698 5.795 1.00 0.00 N ATOM 0 H GLN A 56 1.919 5.898 5.346 1.00 0.00 H new ATOM 0 HA GLN A 56 3.245 6.038 7.698 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.917 8.067 8.175 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.408 7.995 6.494 1.00 0.00 H new ATOM 0 HG2 GLN A 56 0.201 7.352 5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.321 7.062 7.428 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -0.614 9.166 4.925 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.936 10.662 5.807 1.00 0.00 H new ATOM 835 N VAL A 57 0.239 4.860 8.179 1.00 0.00 N ATOM 836 CA VAL A 57 -0.659 4.233 9.141 1.00 0.00 C ATOM 837 C VAL A 57 -0.193 2.835 9.560 1.00 0.00 C ATOM 838 O VAL A 57 -1.008 1.994 9.937 1.00 0.00 O ATOM 839 CB VAL A 57 -2.085 4.147 8.574 1.00 0.00 C ATOM 840 CG1 VAL A 57 -2.628 5.544 8.305 1.00 0.00 C ATOM 841 CG2 VAL A 57 -2.106 3.306 7.306 1.00 0.00 C ATOM 0 H VAL A 57 -0.078 4.801 7.211 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.650 4.866 10.029 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.726 3.663 9.311 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -3.639 5.470 7.904 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.647 6.112 9.235 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -1.987 6.051 7.584 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.124 3.256 6.919 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -1.455 3.759 6.558 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -1.754 2.299 7.531 1.00 0.00 H new ATOM 851 N LEU A 58 1.117 2.591 9.509 1.00 0.00 N ATOM 852 CA LEU A 58 1.666 1.297 9.902 1.00 0.00 C ATOM 853 C LEU A 58 2.859 1.498 10.835 1.00 0.00 C ATOM 854 O LEU A 58 3.920 1.958 10.410 1.00 0.00 O ATOM 855 CB LEU A 58 2.095 0.497 8.666 1.00 0.00 C ATOM 856 CG LEU A 58 1.090 0.501 7.509 1.00 0.00 C ATOM 857 CD1 LEU A 58 1.675 -0.201 6.292 1.00 0.00 C ATOM 858 CD2 LEU A 58 -0.220 -0.156 7.927 1.00 0.00 C ATOM 0 H LEU A 58 1.813 3.270 9.201 1.00 0.00 H new ATOM 0 HA LEU A 58 0.893 0.736 10.427 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.043 0.896 8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.277 -0.535 8.965 1.00 0.00 H new ATOM 0 HG LEU A 58 0.881 1.537 7.243 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.948 -0.189 5.480 1.00 0.00 H new ATOM 0 HD12 LEU A 58 2.581 0.315 5.975 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.916 -1.233 6.548 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.918 -0.141 7.090 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.031 -1.188 8.224 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -0.649 0.391 8.767 1.00 0.00 H new ATOM 870 N THR A 59 2.673 1.165 12.109 1.00 0.00 N ATOM 871 CA THR A 59 3.727 1.320 13.108 1.00 0.00 C ATOM 872 C THR A 59 4.882 0.354 12.868 1.00 0.00 C ATOM 873 O THR A 59 4.713 -0.689 12.236 1.00 0.00 O ATOM 874 CB THR A 59 3.188 1.115 14.536 1.00 0.00 C ATOM 875 OG1 THR A 59 2.640 -0.201 14.674 1.00 0.00 O ATOM 876 CG2 THR A 59 2.121 2.149 14.864 1.00 0.00 C ATOM 0 H THR A 59 1.800 0.785 12.475 1.00 0.00 H new ATOM 0 HA THR A 59 4.095 2.341 13.008 1.00 0.00 H new ATOM 0 HB THR A 59 4.018 1.235 15.232 1.00 0.00 H new ATOM 0 HG1 THR A 59 2.380 -0.541 13.793 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.755 1.985 15.877 1.00 0.00 H new ATOM 0 HG22 THR A 59 2.548 3.149 14.790 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.294 2.055 14.160 1.00 0.00 H new ATOM 884 N ALA A 60 6.059 0.711 13.379 1.00 0.00 N ATOM 885 CA ALA A 60 7.251 -0.120 13.228 1.00 0.00 C ATOM 886 C ALA A 60 6.955 -1.574 13.584 1.00 0.00 C ATOM 887 O ALA A 60 7.454 -2.497 12.942 1.00 0.00 O ATOM 888 CB ALA A 60 8.381 0.418 14.092 1.00 0.00 C ATOM 0 H ALA A 60 6.212 1.573 13.903 1.00 0.00 H new ATOM 0 HA ALA A 60 7.559 -0.085 12.183 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.263 -0.210 13.970 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.617 1.438 13.788 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.074 0.413 15.138 1.00 0.00 H new ATOM 894 N ASP A 61 6.131 -1.771 14.608 1.00 0.00 N ATOM 895 CA ASP A 61 5.760 -3.114 15.042 1.00 0.00 C ATOM 896 C ASP A 61 5.234 -3.934 13.865 1.00 0.00 C ATOM 897 O ASP A 61 5.315 -5.163 13.865 1.00 0.00 O ATOM 898 CB ASP A 61 4.700 -3.040 16.144 1.00 0.00 C ATOM 899 CG ASP A 61 4.299 -4.410 16.656 1.00 0.00 C ATOM 900 OD1 ASP A 61 3.803 -5.223 15.849 1.00 0.00 O ATOM 901 OD2 ASP A 61 4.481 -4.670 17.864 1.00 0.00 O ATOM 0 H ASP A 61 5.708 -1.019 15.152 1.00 0.00 H new ATOM 0 HA ASP A 61 6.649 -3.605 15.437 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.083 -2.444 16.972 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.818 -2.526 15.762 1.00 0.00 H new ATOM 906 N ASP A 62 4.695 -3.240 12.865 1.00 0.00 N ATOM 907 CA ASP A 62 4.150 -3.890 11.677 1.00 0.00 C ATOM 908 C ASP A 62 5.243 -4.455 10.773 1.00 0.00 C ATOM 909 O ASP A 62 4.943 -4.968 9.697 1.00 0.00 O ATOM 910 CB ASP A 62 3.314 -2.899 10.869 1.00 0.00 C ATOM 911 CG ASP A 62 2.195 -2.280 11.681 1.00 0.00 C ATOM 912 OD1 ASP A 62 2.491 -1.641 12.710 1.00 0.00 O ATOM 913 OD2 ASP A 62 1.019 -2.436 11.287 1.00 0.00 O ATOM 0 H ASP A 62 4.624 -2.223 12.855 1.00 0.00 H new ATOM 0 HA ASP A 62 3.531 -4.716 12.028 1.00 0.00 H new ATOM 0 HB2 ASP A 62 3.962 -2.109 10.489 1.00 0.00 H new ATOM 0 HB3 ASP A 62 2.890 -3.408 10.003 1.00 0.00 H new ATOM 918 N PHE A 63 6.508 -4.350 11.190 1.00 0.00 N ATOM 919 CA PHE A 63 7.617 -4.848 10.376 1.00 0.00 C ATOM 920 C PHE A 63 7.257 -6.164 9.693 1.00 0.00 C ATOM 921 O PHE A 63 7.231 -6.242 8.467 1.00 0.00 O ATOM 922 CB PHE A 63 8.878 -5.027 11.226 1.00 0.00 C ATOM 923 CG PHE A 63 9.954 -4.026 10.924 1.00 0.00 C ATOM 924 CD1 PHE A 63 9.680 -2.669 10.958 1.00 0.00 C ATOM 925 CD2 PHE A 63 11.237 -4.438 10.602 1.00 0.00 C ATOM 926 CE1 PHE A 63 10.663 -1.741 10.677 1.00 0.00 C ATOM 927 CE2 PHE A 63 12.225 -3.515 10.320 1.00 0.00 C ATOM 928 CZ PHE A 63 11.958 -2.181 10.375 1.00 0.00 C ATOM 0 H PHE A 63 6.786 -3.929 12.077 1.00 0.00 H new ATOM 0 HA PHE A 63 7.815 -4.105 9.604 1.00 0.00 H new ATOM 0 HB2 PHE A 63 8.609 -4.952 12.280 1.00 0.00 H new ATOM 0 HB3 PHE A 63 9.273 -6.031 11.068 1.00 0.00 H new ATOM 0 HD1 PHE A 63 8.685 -2.332 11.208 1.00 0.00 H new ATOM 0 HD2 PHE A 63 11.467 -5.493 10.571 1.00 0.00 H new ATOM 0 HE1 PHE A 63 10.435 -0.685 10.690 1.00 0.00 H new ATOM 0 HE2 PHE A 63 13.216 -3.854 10.054 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.743 -1.464 10.186 1.00 0.00 H new ATOM 938 N PRO A 64 6.956 -7.210 10.477 1.00 0.00 N ATOM 939 CA PRO A 64 6.579 -8.515 9.935 1.00 0.00 C ATOM 940 C PRO A 64 5.158 -8.511 9.383 1.00 0.00 C ATOM 941 O PRO A 64 4.229 -9.011 10.018 1.00 0.00 O ATOM 942 CB PRO A 64 6.692 -9.440 11.142 1.00 0.00 C ATOM 943 CG PRO A 64 6.411 -8.563 12.313 1.00 0.00 C ATOM 944 CD PRO A 64 6.943 -7.200 11.953 1.00 0.00 C ATOM 0 HA PRO A 64 7.208 -8.817 9.097 1.00 0.00 H new ATOM 0 HB2 PRO A 64 5.978 -10.261 11.081 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.685 -9.885 11.209 1.00 0.00 H new ATOM 0 HG2 PRO A 64 5.342 -8.521 12.521 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.896 -8.945 13.211 1.00 0.00 H new ATOM 0 HD2 PRO A 64 6.306 -6.406 12.343 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.941 -7.038 12.361 1.00 0.00 H new ATOM 952 N PHE A 65 4.998 -7.936 8.196 1.00 0.00 N ATOM 953 CA PHE A 65 3.694 -7.853 7.549 1.00 0.00 C ATOM 954 C PHE A 65 3.297 -9.193 6.941 1.00 0.00 C ATOM 955 O PHE A 65 4.132 -9.909 6.392 1.00 0.00 O ATOM 956 CB PHE A 65 3.718 -6.800 6.442 1.00 0.00 C ATOM 957 CG PHE A 65 2.931 -5.560 6.751 1.00 0.00 C ATOM 958 CD1 PHE A 65 1.594 -5.496 6.416 1.00 0.00 C ATOM 959 CD2 PHE A 65 3.513 -4.468 7.375 1.00 0.00 C ATOM 960 CE1 PHE A 65 0.845 -4.376 6.690 1.00 0.00 C ATOM 961 CE2 PHE A 65 2.766 -3.339 7.656 1.00 0.00 C ATOM 962 CZ PHE A 65 1.429 -3.292 7.312 1.00 0.00 C ATOM 0 H PHE A 65 5.759 -7.519 7.660 1.00 0.00 H new ATOM 0 HA PHE A 65 2.966 -7.576 8.311 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.753 -6.520 6.246 1.00 0.00 H new ATOM 0 HB3 PHE A 65 3.329 -7.244 5.526 1.00 0.00 H new ATOM 0 HD1 PHE A 65 1.128 -6.340 5.930 1.00 0.00 H new ATOM 0 HD2 PHE A 65 4.559 -4.499 7.644 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.200 -4.345 6.418 1.00 0.00 H new ATOM 0 HE2 PHE A 65 3.228 -2.494 8.145 1.00 0.00 H new ATOM 0 HZ PHE A 65 0.844 -2.411 7.529 1.00 0.00 H new ATOM 972 N LYS A 66 2.010 -9.513 7.028 1.00 0.00 N ATOM 973 CA LYS A 66 1.489 -10.753 6.468 1.00 0.00 C ATOM 974 C LYS A 66 1.543 -10.714 4.943 1.00 0.00 C ATOM 975 O LYS A 66 0.510 -10.695 4.262 1.00 0.00 O ATOM 976 CB LYS A 66 0.058 -10.999 6.936 1.00 0.00 C ATOM 977 CG LYS A 66 -0.076 -11.133 8.444 1.00 0.00 C ATOM 978 CD LYS A 66 -1.524 -11.329 8.868 1.00 0.00 C ATOM 979 CE LYS A 66 -2.104 -12.621 8.310 1.00 0.00 C ATOM 980 NZ LYS A 66 -3.503 -12.845 8.769 1.00 0.00 N ATOM 0 H LYS A 66 1.308 -8.929 7.482 1.00 0.00 H new ATOM 0 HA LYS A 66 2.114 -11.573 6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.573 -10.178 6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.318 -11.907 6.464 1.00 0.00 H new ATOM 0 HG2 LYS A 66 0.521 -11.978 8.788 1.00 0.00 H new ATOM 0 HG3 LYS A 66 0.326 -10.241 8.925 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.586 -11.342 9.956 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -2.121 -10.484 8.525 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.080 -12.589 7.221 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.482 -13.461 8.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -3.862 -13.735 8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -3.523 -12.901 9.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.102 -12.056 8.453 1.00 0.00 H new ATOM 994 N SER A 67 2.758 -10.700 4.417 1.00 0.00 N ATOM 995 CA SER A 67 2.975 -10.670 2.982 1.00 0.00 C ATOM 996 C SER A 67 2.380 -9.419 2.337 1.00 0.00 C ATOM 997 O SER A 67 1.520 -8.744 2.911 1.00 0.00 O ATOM 998 CB SER A 67 2.403 -11.929 2.336 1.00 0.00 C ATOM 999 OG SER A 67 2.942 -13.096 2.931 1.00 0.00 O ATOM 0 H SER A 67 3.615 -10.709 4.970 1.00 0.00 H new ATOM 0 HA SER A 67 4.051 -10.638 2.813 1.00 0.00 H new ATOM 0 HB2 SER A 67 1.318 -11.933 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 67 2.623 -11.926 1.268 1.00 0.00 H new ATOM 0 HG SER A 67 2.559 -13.889 2.501 1.00 0.00 H new ATOM 1005 N ALA A 68 2.858 -9.118 1.132 1.00 0.00 N ATOM 1006 CA ALA A 68 2.403 -7.955 0.379 1.00 0.00 C ATOM 1007 C ALA A 68 0.886 -7.915 0.278 1.00 0.00 C ATOM 1008 O ALA A 68 0.287 -6.843 0.201 1.00 0.00 O ATOM 1009 CB ALA A 68 3.028 -7.961 -1.007 1.00 0.00 C ATOM 0 H ALA A 68 3.568 -9.671 0.653 1.00 0.00 H new ATOM 0 HA ALA A 68 2.720 -7.059 0.913 1.00 0.00 H new ATOM 0 HB1 ALA A 68 2.684 -7.090 -1.565 1.00 0.00 H new ATOM 0 HB2 ALA A 68 4.114 -7.929 -0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 68 2.735 -8.869 -1.535 1.00 0.00 H new ATOM 1015 N GLU A 69 0.267 -9.088 0.276 1.00 0.00 N ATOM 1016 CA GLU A 69 -1.182 -9.175 0.180 1.00 0.00 C ATOM 1017 C GLU A 69 -1.864 -8.440 1.332 1.00 0.00 C ATOM 1018 O GLU A 69 -2.816 -7.687 1.109 1.00 0.00 O ATOM 1019 CB GLU A 69 -1.633 -10.634 0.143 1.00 0.00 C ATOM 1020 CG GLU A 69 -1.143 -11.444 1.318 1.00 0.00 C ATOM 1021 CD GLU A 69 -1.517 -12.910 1.222 1.00 0.00 C ATOM 1022 OE1 GLU A 69 -2.168 -13.293 0.227 1.00 0.00 O ATOM 1023 OE2 GLU A 69 -1.160 -13.677 2.141 1.00 0.00 O ATOM 0 H GLU A 69 0.744 -9.988 0.339 1.00 0.00 H new ATOM 0 HA GLU A 69 -1.479 -8.691 -0.750 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -2.722 -10.669 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -1.277 -11.093 -0.779 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -0.059 -11.355 1.387 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -1.556 -11.028 2.237 1.00 0.00 H new ATOM 1030 N GLU A 70 -1.390 -8.642 2.568 1.00 0.00 N ATOM 1031 CA GLU A 70 -2.006 -7.967 3.696 1.00 0.00 C ATOM 1032 C GLU A 70 -1.693 -6.479 3.654 1.00 0.00 C ATOM 1033 O GLU A 70 -2.522 -5.653 4.025 1.00 0.00 O ATOM 1034 CB GLU A 70 -1.606 -8.601 5.037 1.00 0.00 C ATOM 1035 CG GLU A 70 -0.408 -7.963 5.711 1.00 0.00 C ATOM 1036 CD GLU A 70 -0.671 -7.646 7.174 1.00 0.00 C ATOM 1037 OE1 GLU A 70 -0.887 -8.594 7.957 1.00 0.00 O ATOM 1038 OE2 GLU A 70 -0.648 -6.453 7.539 1.00 0.00 O ATOM 0 H GLU A 70 -0.605 -9.250 2.800 1.00 0.00 H new ATOM 0 HA GLU A 70 -3.086 -8.089 3.613 1.00 0.00 H new ATOM 0 HB2 GLU A 70 -2.457 -8.548 5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 70 -1.393 -9.657 4.874 1.00 0.00 H new ATOM 0 HG2 GLU A 70 0.448 -8.633 5.635 1.00 0.00 H new ATOM 0 HG3 GLU A 70 -0.143 -7.046 5.185 1.00 0.00 H new ATOM 1045 N VAL A 71 -0.498 -6.138 3.180 1.00 0.00 N ATOM 1046 CA VAL A 71 -0.107 -4.738 3.073 1.00 0.00 C ATOM 1047 C VAL A 71 -1.013 -4.016 2.085 1.00 0.00 C ATOM 1048 O VAL A 71 -1.441 -2.889 2.325 1.00 0.00 O ATOM 1049 CB VAL A 71 1.355 -4.579 2.622 1.00 0.00 C ATOM 1050 CG1 VAL A 71 1.729 -3.108 2.510 1.00 0.00 C ATOM 1051 CG2 VAL A 71 2.287 -5.295 3.580 1.00 0.00 C ATOM 0 H VAL A 71 0.208 -6.804 2.867 1.00 0.00 H new ATOM 0 HA VAL A 71 -0.207 -4.300 4.066 1.00 0.00 H new ATOM 0 HB VAL A 71 1.459 -5.032 1.636 1.00 0.00 H new ATOM 0 HG11 VAL A 71 2.767 -3.020 2.190 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.082 -2.623 1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 71 1.607 -2.627 3.480 1.00 0.00 H new ATOM 0 HG21 VAL A 71 3.317 -5.172 3.246 1.00 0.00 H new ATOM 0 HG22 VAL A 71 2.177 -4.873 4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 71 2.038 -6.356 3.605 1.00 0.00 H new ATOM 1061 N ALA A 72 -1.306 -4.679 0.971 1.00 0.00 N ATOM 1062 CA ALA A 72 -2.167 -4.107 -0.055 1.00 0.00 C ATOM 1063 C ALA A 72 -3.520 -3.722 0.528 1.00 0.00 C ATOM 1064 O ALA A 72 -3.992 -2.600 0.341 1.00 0.00 O ATOM 1065 CB ALA A 72 -2.345 -5.093 -1.200 1.00 0.00 C ATOM 0 H ALA A 72 -0.959 -5.614 0.757 1.00 0.00 H new ATOM 0 HA ALA A 72 -1.692 -3.204 -0.439 1.00 0.00 H new ATOM 0 HB1 ALA A 72 -2.991 -4.654 -1.961 1.00 0.00 H new ATOM 0 HB2 ALA A 72 -1.373 -5.322 -1.637 1.00 0.00 H new ATOM 0 HB3 ALA A 72 -2.799 -6.010 -0.824 1.00 0.00 H new ATOM 1071 N ASP A 73 -4.138 -4.657 1.244 1.00 0.00 N ATOM 1072 CA ASP A 73 -5.436 -4.408 1.862 1.00 0.00 C ATOM 1073 C ASP A 73 -5.313 -3.378 2.982 1.00 0.00 C ATOM 1074 O ASP A 73 -6.100 -2.438 3.070 1.00 0.00 O ATOM 1075 CB ASP A 73 -6.017 -5.710 2.421 1.00 0.00 C ATOM 1076 CG ASP A 73 -6.212 -6.772 1.356 1.00 0.00 C ATOM 1077 OD1 ASP A 73 -5.887 -6.501 0.180 1.00 0.00 O ATOM 1078 OD2 ASP A 73 -6.692 -7.874 1.693 1.00 0.00 O ATOM 0 H ASP A 73 -3.762 -5.591 1.410 1.00 0.00 H new ATOM 0 HA ASP A 73 -6.106 -4.016 1.097 1.00 0.00 H new ATOM 0 HB2 ASP A 73 -5.353 -6.096 3.195 1.00 0.00 H new ATOM 0 HB3 ASP A 73 -6.974 -5.500 2.898 1.00 0.00 H new ATOM 1083 N THR A 74 -4.321 -3.574 3.840 1.00 0.00 N ATOM 1084 CA THR A 74 -4.082 -2.682 4.970 1.00 0.00 C ATOM 1085 C THR A 74 -3.931 -1.228 4.525 1.00 0.00 C ATOM 1086 O THR A 74 -4.553 -0.330 5.092 1.00 0.00 O ATOM 1087 CB THR A 74 -2.819 -3.110 5.742 1.00 0.00 C ATOM 1088 OG1 THR A 74 -2.955 -4.463 6.191 1.00 0.00 O ATOM 1089 CG2 THR A 74 -2.570 -2.204 6.938 1.00 0.00 C ATOM 0 H THR A 74 -3.662 -4.350 3.775 1.00 0.00 H new ATOM 0 HA THR A 74 -4.953 -2.754 5.621 1.00 0.00 H new ATOM 0 HB THR A 74 -1.969 -3.029 5.064 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.570 -5.069 5.524 1.00 0.00 H new ATOM 0 HG21 THR A 74 -1.672 -2.532 7.462 1.00 0.00 H new ATOM 0 HG22 THR A 74 -2.436 -1.178 6.596 1.00 0.00 H new ATOM 0 HG23 THR A 74 -3.423 -2.252 7.615 1.00 0.00 H new ATOM 1097 N ILE A 75 -3.095 -1.002 3.518 1.00 0.00 N ATOM 1098 CA ILE A 75 -2.858 0.345 3.010 1.00 0.00 C ATOM 1099 C ILE A 75 -4.142 0.977 2.474 1.00 0.00 C ATOM 1100 O ILE A 75 -4.537 2.058 2.905 1.00 0.00 O ATOM 1101 CB ILE A 75 -1.784 0.336 1.899 1.00 0.00 C ATOM 1102 CG1 ILE A 75 -0.425 -0.062 2.482 1.00 0.00 C ATOM 1103 CG2 ILE A 75 -1.693 1.694 1.217 1.00 0.00 C ATOM 1104 CD1 ILE A 75 0.681 -0.122 1.450 1.00 0.00 C ATOM 0 H ILE A 75 -2.570 -1.733 3.037 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.501 0.944 3.848 1.00 0.00 H new ATOM 0 HB ILE A 75 -2.075 -0.399 1.148 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -0.149 0.652 3.258 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -0.516 -1.036 2.962 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -0.930 1.660 0.439 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -2.656 1.942 0.770 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -1.428 2.454 1.953 1.00 0.00 H new ATOM 0 HD11 ILE A 75 1.615 -0.410 1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 75 0.426 -0.857 0.686 1.00 0.00 H new ATOM 0 HD13 ILE A 75 0.800 0.857 0.986 1.00 0.00 H new ATOM 1116 N VAL A 76 -4.785 0.303 1.529 1.00 0.00 N ATOM 1117 CA VAL A 76 -6.015 0.811 0.935 1.00 0.00 C ATOM 1118 C VAL A 76 -7.109 1.031 1.980 1.00 0.00 C ATOM 1119 O VAL A 76 -7.837 2.022 1.924 1.00 0.00 O ATOM 1120 CB VAL A 76 -6.540 -0.122 -0.175 1.00 0.00 C ATOM 1121 CG1 VAL A 76 -5.628 -0.066 -1.389 1.00 0.00 C ATOM 1122 CG2 VAL A 76 -6.668 -1.550 0.333 1.00 0.00 C ATOM 0 H VAL A 76 -4.476 -0.595 1.158 1.00 0.00 H new ATOM 0 HA VAL A 76 -5.763 1.775 0.493 1.00 0.00 H new ATOM 0 HB VAL A 76 -7.531 0.222 -0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -6.012 -0.730 -2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -5.592 0.954 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -4.624 -0.382 -1.105 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -7.040 -2.189 -0.468 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -5.692 -1.909 0.660 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -7.364 -1.577 1.172 1.00 0.00 H new ATOM 1132 N ASN A 77 -7.226 0.109 2.931 1.00 0.00 N ATOM 1133 CA ASN A 77 -8.241 0.219 3.977 1.00 0.00 C ATOM 1134 C ASN A 77 -8.027 1.458 4.844 1.00 0.00 C ATOM 1135 O ASN A 77 -8.930 2.277 5.009 1.00 0.00 O ATOM 1136 CB ASN A 77 -8.237 -1.027 4.868 1.00 0.00 C ATOM 1137 CG ASN A 77 -8.778 -2.255 4.160 1.00 0.00 C ATOM 1138 OD1 ASN A 77 -8.046 -3.360 4.243 1.00 0.00 O flip ATOM 1139 ND2 ASN A 77 -9.854 -2.217 3.565 1.00 0.00 N flip ATOM 0 H ASN A 77 -6.634 -0.719 3.000 1.00 0.00 H new ATOM 0 HA ASN A 77 -9.206 0.308 3.477 1.00 0.00 H new ATOM 0 HB2 ASN A 77 -7.219 -1.225 5.204 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -8.835 -0.834 5.759 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -10.385 -1.347 3.526 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -10.216 -3.056 3.111 1.00 0.00 H new ATOM 1146 N LYS A 78 -6.832 1.575 5.409 1.00 0.00 N ATOM 1147 CA LYS A 78 -6.492 2.694 6.281 1.00 0.00 C ATOM 1148 C LYS A 78 -6.305 3.994 5.506 1.00 0.00 C ATOM 1149 O LYS A 78 -6.702 5.064 5.967 1.00 0.00 O ATOM 1150 CB LYS A 78 -5.217 2.371 7.053 1.00 0.00 C ATOM 1151 CG LYS A 78 -5.351 1.156 7.958 1.00 0.00 C ATOM 1152 CD LYS A 78 -4.055 0.856 8.692 1.00 0.00 C ATOM 1153 CE LYS A 78 -4.214 -0.320 9.643 1.00 0.00 C ATOM 1154 NZ LYS A 78 -5.248 -0.058 10.682 1.00 0.00 N ATOM 0 H LYS A 78 -6.076 0.903 5.278 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.325 2.839 6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -4.406 2.200 6.345 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -4.937 3.235 7.656 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -6.148 1.328 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -5.641 0.290 7.364 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -3.268 0.638 7.970 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -3.739 1.737 9.251 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -4.486 -1.211 9.077 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -3.259 -0.528 10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -5.143 -0.744 11.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -5.130 0.906 11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -6.194 -0.153 10.262 1.00 0.00 H new ATOM 1168 N ALA A 79 -5.671 3.903 4.344 1.00 0.00 N ATOM 1169 CA ALA A 79 -5.401 5.084 3.529 1.00 0.00 C ATOM 1170 C ALA A 79 -6.677 5.712 2.974 1.00 0.00 C ATOM 1171 O ALA A 79 -6.730 6.925 2.766 1.00 0.00 O ATOM 1172 CB ALA A 79 -4.457 4.730 2.392 1.00 0.00 C ATOM 0 H ALA A 79 -5.334 3.027 3.944 1.00 0.00 H new ATOM 0 HA ALA A 79 -4.932 5.823 4.178 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -4.263 5.618 1.791 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.518 4.356 2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.912 3.961 1.767 1.00 0.00 H new ATOM 1178 N GLY A 80 -7.704 4.902 2.736 1.00 0.00 N ATOM 1179 CA GLY A 80 -8.946 5.443 2.212 1.00 0.00 C ATOM 1180 C GLY A 80 -9.776 4.425 1.463 1.00 0.00 C ATOM 1181 O GLY A 80 -10.947 4.209 1.775 1.00 0.00 O ATOM 0 H GLY A 80 -7.701 3.894 2.894 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -9.535 5.845 3.036 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -8.719 6.276 1.547 1.00 0.00 H new ATOM 1185 N LEU A 81 -9.167 3.822 0.458 1.00 0.00 N ATOM 1186 CA LEU A 81 -9.838 2.837 -0.375 1.00 0.00 C ATOM 1187 C LEU A 81 -10.203 1.589 0.423 1.00 0.00 C ATOM 1188 O LEU A 81 -9.363 0.670 0.501 1.00 0.00 O ATOM 1189 CB LEU A 81 -8.932 2.484 -1.552 1.00 0.00 C ATOM 1190 CG LEU A 81 -8.394 3.700 -2.309 1.00 0.00 C ATOM 1191 CD1 LEU A 81 -7.283 3.291 -3.264 1.00 0.00 C ATOM 1192 CD2 LEU A 81 -9.516 4.396 -3.064 1.00 0.00 C ATOM 1193 OXT LEU A 81 -11.327 1.543 0.964 1.00 0.00 O ATOM 0 H LEU A 81 -8.197 3.999 0.196 1.00 0.00 H new ATOM 0 HA LEU A 81 -10.770 3.262 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -8.091 1.895 -1.186 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.485 1.852 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 81 -7.980 4.399 -1.583 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -6.915 4.171 -3.792 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.467 2.838 -2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.670 2.571 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.116 5.259 -3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.959 3.702 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.278 4.727 -2.359 1.00 0.00 H new