USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 164:sc= -0.506 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 177:sc= 0 (180deg=-0.0105) USER MOD Single : A 34 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0315) USER MOD Single : A 35 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0519) USER MOD Single : A 37 GLN : amide:sc= -1.98 K(o=-2,f=-1.2) USER MOD Single : A 38 ASN : amide:sc= 1.2 K(o=1.2,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.337 X(o=-0.34,f=-0.61) USER MOD Single : A 47 LYS NZ :NH3+ 149:sc= -0.0015 (180deg=-0.116) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HE2:sc= 0.53 K(o=0.53,f=-4.8!) USER MOD Single : A 61 MET CE :methyl -174:sc= -0.806 (180deg=-0.929) USER MOD Single : A 67 CYS SG : rot -28:sc= -0.507 USER MOD Single : A 69 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 75 ASN : amide:sc= -0.0128 K(o=-0.013,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.436 -8.666 6.104 1.00 0.00 N ATOM 9 CA ILE A 13 1.134 -7.539 6.974 1.00 0.00 C ATOM 10 C ILE A 13 -0.158 -6.848 6.567 1.00 0.00 C ATOM 11 O ILE A 13 -0.629 -6.990 5.436 1.00 0.00 O ATOM 12 CB ILE A 13 2.260 -6.491 6.971 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.533 -6.016 5.546 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.526 -7.036 7.609 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.605 -4.959 5.465 1.00 0.00 C ATOM 0 HA ILE A 13 1.030 -7.956 7.976 1.00 0.00 H new ATOM 0 HB ILE A 13 1.933 -5.640 7.568 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.828 -6.870 4.936 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.611 -5.622 5.119 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.301 -6.270 7.591 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.320 -7.319 8.641 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.866 -7.910 7.054 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.749 -4.666 4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.303 -4.089 6.049 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.539 -5.357 5.863 1.00 0.00 H new ATOM 27 N ASP A 14 -0.701 -6.082 7.498 1.00 0.00 N ATOM 28 CA ASP A 14 -1.913 -5.314 7.274 1.00 0.00 C ATOM 29 C ASP A 14 -1.620 -3.845 7.532 1.00 0.00 C ATOM 30 O ASP A 14 -1.428 -3.433 8.680 1.00 0.00 O ATOM 31 CB ASP A 14 -3.036 -5.796 8.193 1.00 0.00 C ATOM 32 CG ASP A 14 -3.456 -7.221 7.896 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.266 -7.428 6.966 1.00 0.00 O ATOM 34 OD2 ASP A 14 -2.976 -8.143 8.588 1.00 0.00 O ATOM 0 H ASP A 14 -0.311 -5.975 8.435 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.239 -5.450 6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.708 -5.726 9.230 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.897 -5.137 8.086 1.00 0.00 H new ATOM 39 N VAL A 15 -1.576 -3.061 6.470 1.00 0.00 N ATOM 40 CA VAL A 15 -1.109 -1.687 6.556 1.00 0.00 C ATOM 41 C VAL A 15 -2.241 -0.699 6.326 1.00 0.00 C ATOM 42 O VAL A 15 -2.949 -0.776 5.323 1.00 0.00 O ATOM 43 CB VAL A 15 -0.002 -1.405 5.523 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.136 -0.621 6.157 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.501 -2.697 4.912 1.00 0.00 C ATOM 0 H VAL A 15 -1.859 -3.353 5.534 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.712 -1.559 7.563 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.425 -0.797 4.723 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.908 -0.432 5.411 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.757 0.328 6.536 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.560 -1.196 6.980 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.282 -2.476 4.185 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.906 -3.337 5.696 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.323 -3.209 4.415 1.00 0.00 H new ATOM 55 N PRO A 16 -2.415 0.242 7.255 1.00 0.00 N ATOM 56 CA PRO A 16 -3.408 1.305 7.131 1.00 0.00 C ATOM 57 C PRO A 16 -3.022 2.323 6.063 1.00 0.00 C ATOM 58 O PRO A 16 -2.099 3.122 6.251 1.00 0.00 O ATOM 59 CB PRO A 16 -3.421 1.969 8.513 1.00 0.00 C ATOM 60 CG PRO A 16 -2.594 1.095 9.398 1.00 0.00 C ATOM 61 CD PRO A 16 -1.659 0.342 8.501 1.00 0.00 C ATOM 0 HA PRO A 16 -4.380 0.914 6.830 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.009 2.977 8.465 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.439 2.058 8.893 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.040 1.691 10.123 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.224 0.409 9.964 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.717 0.873 8.361 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.414 -0.640 8.905 1.00 0.00 H new ATOM 69 N VAL A 17 -3.715 2.270 4.938 1.00 0.00 N ATOM 70 CA VAL A 17 -3.506 3.214 3.859 1.00 0.00 C ATOM 71 C VAL A 17 -4.772 4.047 3.647 1.00 0.00 C ATOM 72 O VAL A 17 -5.804 3.539 3.203 1.00 0.00 O ATOM 73 CB VAL A 17 -3.083 2.503 2.545 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.087 1.435 2.140 1.00 0.00 C ATOM 75 CG2 VAL A 17 -2.894 3.514 1.423 1.00 0.00 C ATOM 0 H VAL A 17 -4.435 1.573 4.750 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.687 3.876 4.140 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.130 2.008 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -3.759 0.958 1.216 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.160 0.686 2.929 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.063 1.894 1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.598 2.995 0.512 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.830 4.045 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.119 4.227 1.703 1.00 0.00 H new ATOM 85 N PRO A 18 -4.708 5.339 4.006 1.00 0.00 N ATOM 86 CA PRO A 18 -5.846 6.260 3.921 1.00 0.00 C ATOM 87 C PRO A 18 -6.590 6.161 2.594 1.00 0.00 C ATOM 88 O PRO A 18 -5.988 6.243 1.524 1.00 0.00 O ATOM 89 CB PRO A 18 -5.190 7.627 4.056 1.00 0.00 C ATOM 90 CG PRO A 18 -3.985 7.383 4.890 1.00 0.00 C ATOM 91 CD PRO A 18 -3.503 6.005 4.526 1.00 0.00 C ATOM 0 HA PRO A 18 -6.599 6.045 4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.922 8.036 3.082 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.861 8.344 4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.216 8.130 4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.226 7.445 5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.712 6.043 3.777 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.098 5.481 5.392 1.00 0.00 H new ATOM 99 N ARG A 19 -7.909 6.007 2.684 1.00 0.00 N ATOM 100 CA ARG A 19 -8.754 5.799 1.511 1.00 0.00 C ATOM 101 C ARG A 19 -8.639 6.972 0.541 1.00 0.00 C ATOM 102 O ARG A 19 -8.811 6.810 -0.666 1.00 0.00 O ATOM 103 CB ARG A 19 -10.224 5.607 1.923 1.00 0.00 C ATOM 104 CG ARG A 19 -10.447 4.512 2.959 1.00 0.00 C ATOM 105 CD ARG A 19 -11.931 4.275 3.220 1.00 0.00 C ATOM 106 NE ARG A 19 -12.166 3.507 4.448 1.00 0.00 N ATOM 107 CZ ARG A 19 -12.870 2.371 4.514 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.391 1.825 3.424 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.058 1.788 5.689 1.00 0.00 N ATOM 0 H ARG A 19 -8.420 6.023 3.567 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.407 4.895 1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.604 6.549 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.811 5.375 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.986 3.586 2.615 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.953 4.787 3.891 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.443 5.235 3.291 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.366 3.744 2.373 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.764 3.865 5.314 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.258 2.271 2.517 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.925 0.959 3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.667 2.205 6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.593 0.922 5.749 1.00 0.00 H new ATOM 123 N HIS A 20 -8.336 8.145 1.083 1.00 0.00 N ATOM 124 CA HIS A 20 -8.181 9.350 0.281 1.00 0.00 C ATOM 125 C HIS A 20 -6.806 9.386 -0.392 1.00 0.00 C ATOM 126 O HIS A 20 -6.639 9.977 -1.457 1.00 0.00 O ATOM 127 CB HIS A 20 -8.370 10.590 1.166 1.00 0.00 C ATOM 128 CG HIS A 20 -8.431 11.879 0.404 1.00 0.00 C ATOM 129 ND1 HIS A 20 -7.496 12.884 0.537 1.00 0.00 N ATOM 130 CD2 HIS A 20 -9.341 12.333 -0.490 1.00 0.00 C ATOM 131 CE1 HIS A 20 -7.830 13.894 -0.243 1.00 0.00 C ATOM 132 NE2 HIS A 20 -8.945 13.589 -0.877 1.00 0.00 N ATOM 0 H HIS A 20 -8.192 8.287 2.083 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.941 9.346 -0.501 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -9.289 10.476 1.742 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.550 10.641 1.882 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -10.217 11.804 -0.835 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -7.281 14.818 -0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.432 14.187 -1.544 1.00 0.00 H new ATOM 141 N SER A 21 -5.826 8.743 0.232 1.00 0.00 N ATOM 142 CA SER A 21 -4.463 8.748 -0.277 1.00 0.00 C ATOM 143 C SER A 21 -4.245 7.603 -1.261 1.00 0.00 C ATOM 144 O SER A 21 -3.302 7.628 -2.055 1.00 0.00 O ATOM 145 CB SER A 21 -3.471 8.647 0.883 1.00 0.00 C ATOM 146 OG SER A 21 -3.742 9.632 1.866 1.00 0.00 O ATOM 0 H SER A 21 -5.952 8.211 1.093 1.00 0.00 H new ATOM 0 HA SER A 21 -4.297 9.686 -0.807 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.528 7.655 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.454 8.770 0.509 1.00 0.00 H new ATOM 0 HG SER A 21 -3.281 9.399 2.699 1.00 0.00 H new ATOM 152 N VAL A 22 -5.131 6.610 -1.210 1.00 0.00 N ATOM 153 CA VAL A 22 -5.070 5.451 -2.101 1.00 0.00 C ATOM 154 C VAL A 22 -4.994 5.876 -3.566 1.00 0.00 C ATOM 155 O VAL A 22 -4.309 5.241 -4.367 1.00 0.00 O ATOM 156 CB VAL A 22 -6.285 4.517 -1.877 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.439 3.505 -3.002 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.137 3.794 -0.555 1.00 0.00 C ATOM 0 H VAL A 22 -5.910 6.585 -0.552 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.159 4.903 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.182 5.137 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.303 2.870 -2.805 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.582 4.030 -3.946 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.542 2.889 -3.062 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.994 3.138 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.223 3.201 -0.565 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.088 4.522 0.254 1.00 0.00 H new ATOM 168 N GLY A 23 -5.667 6.974 -3.898 1.00 0.00 N ATOM 169 CA GLY A 23 -5.667 7.473 -5.264 1.00 0.00 C ATOM 170 C GLY A 23 -4.267 7.717 -5.805 1.00 0.00 C ATOM 171 O GLY A 23 -3.993 7.443 -6.973 1.00 0.00 O ATOM 0 H GLY A 23 -6.215 7.530 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.180 6.757 -5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.234 8.403 -5.306 1.00 0.00 H new ATOM 175 N VAL A 24 -3.376 8.209 -4.953 1.00 0.00 N ATOM 176 CA VAL A 24 -2.008 8.503 -5.361 1.00 0.00 C ATOM 177 C VAL A 24 -1.168 7.230 -5.366 1.00 0.00 C ATOM 178 O VAL A 24 -0.333 7.026 -6.249 1.00 0.00 O ATOM 179 CB VAL A 24 -1.351 9.542 -4.428 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.018 9.949 -4.950 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.241 10.765 -4.263 1.00 0.00 C ATOM 0 H VAL A 24 -3.577 8.413 -3.974 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.051 8.918 -6.368 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.222 9.078 -3.450 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.461 10.682 -4.276 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.662 9.071 -5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.086 10.386 -5.943 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.755 11.482 -3.601 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.410 11.226 -5.236 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.197 10.464 -3.833 1.00 0.00 H new ATOM 191 N VAL A 25 -1.410 6.372 -4.379 1.00 0.00 N ATOM 192 CA VAL A 25 -0.696 5.103 -4.262 1.00 0.00 C ATOM 193 C VAL A 25 -1.019 4.204 -5.453 1.00 0.00 C ATOM 194 O VAL A 25 -0.167 3.469 -5.948 1.00 0.00 O ATOM 195 CB VAL A 25 -1.071 4.366 -2.957 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.201 3.131 -2.760 1.00 0.00 C ATOM 197 CG2 VAL A 25 -0.960 5.297 -1.757 1.00 0.00 C ATOM 0 H VAL A 25 -2.099 6.533 -3.644 1.00 0.00 H new ATOM 0 HA VAL A 25 0.371 5.326 -4.244 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.108 4.041 -3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.485 2.630 -1.835 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.341 2.450 -3.599 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.846 3.429 -2.705 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.229 4.755 -0.850 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.064 5.661 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.636 6.142 -1.889 1.00 0.00 H new ATOM 207 N ILE A 26 -2.258 4.285 -5.917 1.00 0.00 N ATOM 208 CA ILE A 26 -2.707 3.501 -7.053 1.00 0.00 C ATOM 209 C ILE A 26 -2.217 4.130 -8.356 1.00 0.00 C ATOM 210 O ILE A 26 -1.384 3.550 -9.062 1.00 0.00 O ATOM 211 CB ILE A 26 -4.254 3.383 -7.067 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.745 2.531 -5.889 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.752 2.796 -8.379 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.213 1.117 -5.903 1.00 0.00 C ATOM 0 H ILE A 26 -2.974 4.892 -5.518 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.287 2.499 -6.962 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.661 4.389 -6.967 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.451 3.012 -4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.834 2.501 -5.902 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.840 2.726 -8.357 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.446 3.439 -9.204 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.328 1.802 -8.517 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.601 0.574 -5.042 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.529 0.618 -6.819 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.124 1.137 -5.858 1.00 0.00 H new ATOM 226 N GLY A 27 -2.718 5.320 -8.657 1.00 0.00 N ATOM 227 CA GLY A 27 -2.282 6.035 -9.838 1.00 0.00 C ATOM 228 C GLY A 27 -2.714 5.375 -11.138 1.00 0.00 C ATOM 229 O GLY A 27 -1.972 4.565 -11.698 1.00 0.00 O ATOM 0 H GLY A 27 -3.422 5.805 -8.101 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.678 7.050 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.195 6.116 -9.824 1.00 0.00 H new ATOM 233 N ARG A 28 -3.927 5.706 -11.592 1.00 0.00 N ATOM 234 CA ARG A 28 -4.415 5.313 -12.918 1.00 0.00 C ATOM 235 C ARG A 28 -4.453 3.792 -13.082 1.00 0.00 C ATOM 236 O ARG A 28 -3.521 3.199 -13.625 1.00 0.00 O ATOM 237 CB ARG A 28 -3.526 5.947 -13.991 1.00 0.00 C ATOM 238 CG ARG A 28 -4.043 5.785 -15.408 1.00 0.00 C ATOM 239 CD ARG A 28 -3.073 6.380 -16.411 1.00 0.00 C ATOM 240 NE ARG A 28 -2.812 7.794 -16.149 1.00 0.00 N ATOM 241 CZ ARG A 28 -1.641 8.389 -16.354 1.00 0.00 C ATOM 242 NH1 ARG A 28 -0.603 7.689 -16.791 1.00 0.00 N ATOM 243 NH2 ARG A 28 -1.505 9.686 -16.109 1.00 0.00 N ATOM 0 H ARG A 28 -4.597 6.253 -11.052 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.438 5.672 -13.029 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.419 7.010 -13.775 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.531 5.507 -13.928 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.194 4.728 -15.625 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.014 6.271 -15.503 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.135 5.826 -16.380 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.477 6.266 -17.417 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.578 8.361 -15.785 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.701 6.690 -16.971 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.294 8.150 -16.947 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.299 10.226 -15.764 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.607 10.143 -16.266 1.00 0.00 H new ATOM 257 N SER A 29 -5.536 3.175 -12.591 1.00 0.00 N ATOM 258 CA SER A 29 -5.714 1.711 -12.605 1.00 0.00 C ATOM 259 C SER A 29 -4.774 1.026 -11.625 1.00 0.00 C ATOM 260 O SER A 29 -5.049 -0.070 -11.136 1.00 0.00 O ATOM 261 CB SER A 29 -5.495 1.126 -14.004 1.00 0.00 C ATOM 262 OG SER A 29 -6.332 1.758 -14.959 1.00 0.00 O ATOM 0 H SER A 29 -6.318 3.676 -12.170 1.00 0.00 H new ATOM 0 HA SER A 29 -6.744 1.524 -12.302 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.451 1.248 -14.293 1.00 0.00 H new ATOM 0 HB3 SER A 29 -5.698 0.055 -13.990 1.00 0.00 H new ATOM 0 HG SER A 29 -6.172 1.368 -15.844 1.00 0.00 H new ATOM 268 N GLY A 30 -3.671 1.685 -11.340 1.00 0.00 N ATOM 269 CA GLY A 30 -2.652 1.105 -10.523 1.00 0.00 C ATOM 270 C GLY A 30 -1.410 0.860 -11.330 1.00 0.00 C ATOM 271 O GLY A 30 -1.145 -0.260 -11.730 1.00 0.00 O ATOM 0 H GLY A 30 -3.466 2.628 -11.669 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.426 1.768 -9.688 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.008 0.167 -10.098 1.00 0.00 H new ATOM 275 N GLU A 31 -0.688 1.915 -11.642 1.00 0.00 N ATOM 276 CA GLU A 31 0.600 1.764 -12.291 1.00 0.00 C ATOM 277 C GLU A 31 1.698 2.079 -11.294 1.00 0.00 C ATOM 278 O GLU A 31 2.813 1.570 -11.391 1.00 0.00 O ATOM 279 CB GLU A 31 0.706 2.665 -13.524 1.00 0.00 C ATOM 280 CG GLU A 31 -0.407 2.439 -14.534 1.00 0.00 C ATOM 281 CD GLU A 31 -0.192 3.190 -15.834 1.00 0.00 C ATOM 282 OE1 GLU A 31 -0.336 4.433 -15.850 1.00 0.00 O ATOM 283 OE2 GLU A 31 0.125 2.543 -16.854 1.00 0.00 O ATOM 0 H GLU A 31 -0.966 2.879 -11.459 1.00 0.00 H new ATOM 0 HA GLU A 31 0.708 0.735 -12.633 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.691 3.707 -13.206 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.667 2.493 -14.009 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.486 1.373 -14.746 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.356 2.748 -14.095 1.00 0.00 H new ATOM 290 N MET A 32 1.356 2.893 -10.307 1.00 0.00 N ATOM 291 CA MET A 32 2.292 3.247 -9.254 1.00 0.00 C ATOM 292 C MET A 32 2.425 2.102 -8.258 1.00 0.00 C ATOM 293 O MET A 32 3.527 1.645 -7.968 1.00 0.00 O ATOM 294 CB MET A 32 1.841 4.525 -8.535 1.00 0.00 C ATOM 295 CG MET A 32 2.750 4.934 -7.385 1.00 0.00 C ATOM 296 SD MET A 32 4.446 5.247 -7.916 1.00 0.00 S ATOM 297 CE MET A 32 5.256 5.501 -6.338 1.00 0.00 C ATOM 0 H MET A 32 0.435 3.321 -10.214 1.00 0.00 H new ATOM 0 HA MET A 32 3.265 3.433 -9.709 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.794 5.340 -9.257 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.830 4.379 -8.153 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.350 5.831 -6.912 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.749 4.148 -6.629 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.324 5.653 -6.497 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.833 6.379 -5.849 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.104 4.626 -5.706 1.00 0.00 H new ATOM 307 N ILE A 33 1.294 1.620 -7.757 1.00 0.00 N ATOM 308 CA ILE A 33 1.302 0.561 -6.756 1.00 0.00 C ATOM 309 C ILE A 33 1.749 -0.767 -7.369 1.00 0.00 C ATOM 310 O ILE A 33 2.304 -1.627 -6.684 1.00 0.00 O ATOM 311 CB ILE A 33 -0.080 0.393 -6.084 1.00 0.00 C ATOM 312 CG1 ILE A 33 0.075 -0.313 -4.739 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.037 -0.383 -6.980 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.209 -0.408 -3.951 1.00 0.00 C ATOM 0 H ILE A 33 0.365 1.944 -8.026 1.00 0.00 H new ATOM 0 HA ILE A 33 2.017 0.856 -5.987 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.502 1.385 -5.921 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.462 -1.318 -4.909 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.818 0.218 -4.144 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.001 -0.485 -6.481 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.170 0.152 -7.920 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.626 -1.372 -7.181 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.020 -0.921 -3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.587 0.594 -3.749 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -1.948 -0.965 -4.526 1.00 0.00 H new ATOM 326 N LYS A 34 1.516 -0.927 -8.664 1.00 0.00 N ATOM 327 CA LYS A 34 1.957 -2.118 -9.366 1.00 0.00 C ATOM 328 C LYS A 34 3.456 -2.032 -9.613 1.00 0.00 C ATOM 329 O LYS A 34 4.154 -3.045 -9.617 1.00 0.00 O ATOM 330 CB LYS A 34 1.183 -2.290 -10.675 1.00 0.00 C ATOM 331 CG LYS A 34 -0.296 -2.589 -10.460 1.00 0.00 C ATOM 332 CD LYS A 34 -0.514 -3.990 -9.919 1.00 0.00 C ATOM 333 CE LYS A 34 -1.993 -4.295 -9.728 1.00 0.00 C ATOM 334 NZ LYS A 34 -2.710 -4.441 -11.023 1.00 0.00 N ATOM 0 H LYS A 34 1.025 -0.248 -9.246 1.00 0.00 H new ATOM 0 HA LYS A 34 1.755 -2.996 -8.753 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.281 -1.382 -11.270 1.00 0.00 H new ATOM 0 HB3 LYS A 34 1.631 -3.099 -11.252 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.717 -1.862 -9.766 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.831 -2.476 -11.403 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.078 -4.717 -10.604 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.006 -4.098 -8.967 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.101 -5.213 -9.150 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.455 -3.496 -9.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.683 -4.764 -10.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.733 -3.524 -11.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.216 -5.138 -11.616 1.00 0.00 H new ATOM 348 N LYS A 35 3.940 -0.809 -9.809 1.00 0.00 N ATOM 349 CA LYS A 35 5.366 -0.546 -9.857 1.00 0.00 C ATOM 350 C LYS A 35 5.986 -0.888 -8.512 1.00 0.00 C ATOM 351 O LYS A 35 7.048 -1.483 -8.452 1.00 0.00 O ATOM 352 CB LYS A 35 5.630 0.924 -10.195 1.00 0.00 C ATOM 353 CG LYS A 35 7.098 1.254 -10.410 1.00 0.00 C ATOM 354 CD LYS A 35 7.313 2.746 -10.610 1.00 0.00 C ATOM 355 CE LYS A 35 6.534 3.282 -11.802 1.00 0.00 C ATOM 356 NZ LYS A 35 6.969 2.663 -13.082 1.00 0.00 N ATOM 0 H LYS A 35 3.357 0.018 -9.937 1.00 0.00 H new ATOM 0 HA LYS A 35 5.815 -1.164 -10.635 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.074 1.185 -11.095 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.242 1.547 -9.389 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.677 0.914 -9.552 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.470 0.712 -11.280 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.009 3.279 -9.709 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.375 2.943 -10.754 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.471 3.095 -11.653 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.662 4.363 -11.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.498 3.141 -13.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.000 2.760 -13.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.715 1.655 -13.084 1.00 0.00 H new ATOM 370 N ILE A 36 5.294 -0.515 -7.438 1.00 0.00 N ATOM 371 CA ILE A 36 5.724 -0.845 -6.079 1.00 0.00 C ATOM 372 C ILE A 36 5.814 -2.357 -5.888 1.00 0.00 C ATOM 373 O ILE A 36 6.839 -2.877 -5.447 1.00 0.00 O ATOM 374 CB ILE A 36 4.751 -0.271 -5.024 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.704 1.254 -5.115 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.157 -0.710 -3.620 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.625 1.874 -4.256 1.00 0.00 C ATOM 0 H ILE A 36 4.427 0.020 -7.482 1.00 0.00 H new ATOM 0 HA ILE A 36 6.708 -0.397 -5.941 1.00 0.00 H new ATOM 0 HB ILE A 36 3.754 -0.661 -5.229 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.672 1.658 -4.818 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.543 1.544 -6.153 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.459 -0.295 -2.893 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.139 -1.798 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.163 -0.351 -3.403 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.648 2.958 -4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.651 1.498 -4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.797 1.614 -3.212 1.00 0.00 H new ATOM 389 N GLN A 37 4.731 -3.057 -6.224 1.00 0.00 N ATOM 390 CA GLN A 37 4.678 -4.505 -6.111 1.00 0.00 C ATOM 391 C GLN A 37 5.803 -5.171 -6.900 1.00 0.00 C ATOM 392 O GLN A 37 6.415 -6.125 -6.429 1.00 0.00 O ATOM 393 CB GLN A 37 3.319 -5.008 -6.595 1.00 0.00 C ATOM 394 CG GLN A 37 2.184 -4.727 -5.625 1.00 0.00 C ATOM 395 CD GLN A 37 0.861 -5.325 -6.064 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.815 -6.359 -6.725 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.229 -4.672 -5.692 1.00 0.00 N ATOM 0 H GLN A 37 3.873 -2.635 -6.580 1.00 0.00 H new ATOM 0 HA GLN A 37 4.812 -4.771 -5.062 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.090 -4.543 -7.554 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.380 -6.082 -6.768 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.447 -5.123 -4.644 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.069 -3.649 -5.513 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.148 -3.816 -5.143 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.149 -5.025 -5.954 1.00 0.00 H new ATOM 406 N ASN A 38 6.087 -4.643 -8.081 1.00 0.00 N ATOM 407 CA ASN A 38 7.140 -5.186 -8.937 1.00 0.00 C ATOM 408 C ASN A 38 8.524 -4.694 -8.506 1.00 0.00 C ATOM 409 O ASN A 38 9.545 -5.280 -8.866 1.00 0.00 O ATOM 410 CB ASN A 38 6.882 -4.818 -10.403 1.00 0.00 C ATOM 411 CG ASN A 38 5.897 -5.758 -11.077 1.00 0.00 C ATOM 412 OD1 ASN A 38 6.284 -6.784 -11.638 1.00 0.00 O ATOM 413 ND2 ASN A 38 4.619 -5.417 -11.032 1.00 0.00 N ATOM 0 H ASN A 38 5.603 -3.835 -8.473 1.00 0.00 H new ATOM 0 HA ASN A 38 7.122 -6.271 -8.834 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.500 -3.799 -10.456 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.825 -4.834 -10.949 1.00 0.00 H new ATOM 0 HD21 ASN A 38 3.917 -6.012 -11.471 1.00 0.00 H new ATOM 0 HD22 ASN A 38 4.336 -4.559 -10.558 1.00 0.00 H new ATOM 420 N ASP A 39 8.553 -3.623 -7.723 1.00 0.00 N ATOM 421 CA ASP A 39 9.807 -3.039 -7.266 1.00 0.00 C ATOM 422 C ASP A 39 10.294 -3.756 -6.022 1.00 0.00 C ATOM 423 O ASP A 39 11.486 -4.013 -5.857 1.00 0.00 O ATOM 424 CB ASP A 39 9.620 -1.549 -6.960 1.00 0.00 C ATOM 425 CG ASP A 39 10.911 -0.844 -6.607 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.702 -0.550 -7.525 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.131 -0.563 -5.410 1.00 0.00 O ATOM 0 H ASP A 39 7.719 -3.140 -7.390 1.00 0.00 H new ATOM 0 HA ASP A 39 10.548 -3.149 -8.058 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.173 -1.061 -7.826 1.00 0.00 H new ATOM 0 HB3 ASP A 39 8.917 -1.440 -6.134 1.00 0.00 H new ATOM 432 N ALA A 40 9.359 -4.078 -5.143 1.00 0.00 N ATOM 433 CA ALA A 40 9.687 -4.747 -3.900 1.00 0.00 C ATOM 434 C ALA A 40 9.502 -6.256 -4.013 1.00 0.00 C ATOM 435 O ALA A 40 9.960 -7.008 -3.160 1.00 0.00 O ATOM 436 CB ALA A 40 8.840 -4.192 -2.760 1.00 0.00 C ATOM 0 H ALA A 40 8.365 -3.885 -5.270 1.00 0.00 H new ATOM 0 HA ALA A 40 10.738 -4.556 -3.686 1.00 0.00 H new ATOM 0 HB1 ALA A 40 9.097 -4.704 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.032 -3.125 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.784 -4.350 -2.981 1.00 0.00 H new ATOM 442 N GLY A 41 8.836 -6.694 -5.076 1.00 0.00 N ATOM 443 CA GLY A 41 8.545 -8.107 -5.238 1.00 0.00 C ATOM 444 C GLY A 41 7.511 -8.568 -4.236 1.00 0.00 C ATOM 445 O GLY A 41 7.675 -9.602 -3.586 1.00 0.00 O ATOM 0 H GLY A 41 8.493 -6.097 -5.828 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.184 -8.294 -6.250 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.460 -8.686 -5.114 1.00 0.00 H new ATOM 449 N VAL A 42 6.452 -7.786 -4.111 1.00 0.00 N ATOM 450 CA VAL A 42 5.430 -8.024 -3.106 1.00 0.00 C ATOM 451 C VAL A 42 4.051 -8.051 -3.739 1.00 0.00 C ATOM 452 O VAL A 42 3.902 -7.841 -4.942 1.00 0.00 O ATOM 453 CB VAL A 42 5.431 -6.922 -2.022 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.755 -6.888 -1.283 1.00 0.00 C ATOM 455 CG2 VAL A 42 5.117 -5.561 -2.636 1.00 0.00 C ATOM 0 H VAL A 42 6.277 -6.972 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 42 5.659 -8.987 -2.649 1.00 0.00 H new ATOM 0 HB VAL A 42 4.650 -7.158 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.729 -6.104 -0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.928 -7.851 -0.802 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.560 -6.685 -1.989 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.123 -4.800 -1.856 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.870 -5.318 -3.386 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.134 -5.592 -3.106 1.00 0.00 H new ATOM 465 N ARG A 43 3.054 -8.315 -2.920 1.00 0.00 N ATOM 466 CA ARG A 43 1.674 -8.194 -3.337 1.00 0.00 C ATOM 467 C ARG A 43 0.934 -7.298 -2.368 1.00 0.00 C ATOM 468 O ARG A 43 1.098 -7.423 -1.158 1.00 0.00 O ATOM 469 CB ARG A 43 0.996 -9.560 -3.401 1.00 0.00 C ATOM 470 CG ARG A 43 -0.450 -9.493 -3.858 1.00 0.00 C ATOM 471 CD ARG A 43 -1.023 -10.888 -4.038 1.00 0.00 C ATOM 472 NE ARG A 43 -2.083 -10.924 -5.041 1.00 0.00 N ATOM 473 CZ ARG A 43 -2.162 -11.850 -5.999 1.00 0.00 C ATOM 474 NH1 ARG A 43 -1.272 -12.836 -6.054 1.00 0.00 N ATOM 475 NH2 ARG A 43 -3.130 -11.790 -6.899 1.00 0.00 N ATOM 0 H ARG A 43 3.177 -8.617 -1.954 1.00 0.00 H new ATOM 0 HA ARG A 43 1.651 -7.759 -4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.555 -10.204 -4.080 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.037 -10.025 -2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.042 -8.943 -3.127 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.514 -8.944 -4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.226 -11.571 -4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.415 -11.244 -3.085 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.803 -10.202 -5.008 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.524 -12.887 -5.362 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.337 -13.541 -6.788 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.816 -11.036 -6.861 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.190 -12.498 -7.631 1.00 0.00 H new ATOM 489 N ILE A 44 0.139 -6.390 -2.900 1.00 0.00 N ATOM 490 CA ILE A 44 -0.633 -5.483 -2.075 1.00 0.00 C ATOM 491 C ILE A 44 -2.119 -5.675 -2.359 1.00 0.00 C ATOM 492 O ILE A 44 -2.608 -5.307 -3.426 1.00 0.00 O ATOM 493 CB ILE A 44 -0.225 -4.017 -2.350 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.268 -3.813 -2.050 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.070 -3.058 -1.522 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.845 -2.550 -2.650 1.00 0.00 C ATOM 0 H ILE A 44 0.011 -6.261 -3.904 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.433 -5.703 -1.026 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.401 -3.804 -3.404 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.412 -3.789 -0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.825 -4.671 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.766 -2.032 -1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.122 -3.185 -1.779 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.928 -3.270 -0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.902 -2.476 -2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.734 -2.579 -3.734 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.315 -1.684 -2.254 1.00 0.00 H new ATOM 508 N GLN A 45 -2.825 -6.270 -1.407 1.00 0.00 N ATOM 509 CA GLN A 45 -4.253 -6.524 -1.555 1.00 0.00 C ATOM 510 C GLN A 45 -5.063 -5.614 -0.645 1.00 0.00 C ATOM 511 O GLN A 45 -4.919 -5.660 0.572 1.00 0.00 O ATOM 512 CB GLN A 45 -4.578 -7.985 -1.238 1.00 0.00 C ATOM 513 CG GLN A 45 -4.252 -8.945 -2.368 1.00 0.00 C ATOM 514 CD GLN A 45 -4.995 -8.599 -3.641 1.00 0.00 C ATOM 515 OE1 GLN A 45 -4.487 -7.872 -4.493 1.00 0.00 O ATOM 516 NE2 GLN A 45 -6.209 -9.110 -3.774 1.00 0.00 N ATOM 0 H GLN A 45 -2.431 -6.587 -0.521 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.521 -6.316 -2.591 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.025 -8.285 -0.348 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.638 -8.068 -0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.179 -8.928 -2.559 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.506 -9.961 -2.065 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -6.593 -9.709 -3.043 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -6.760 -8.905 -4.607 1.00 0.00 H new ATOM 525 N PHE A 46 -5.912 -4.792 -1.237 1.00 0.00 N ATOM 526 CA PHE A 46 -6.744 -3.883 -0.465 1.00 0.00 C ATOM 527 C PHE A 46 -7.894 -4.617 0.202 1.00 0.00 C ATOM 528 O PHE A 46 -8.811 -5.099 -0.463 1.00 0.00 O ATOM 529 CB PHE A 46 -7.281 -2.759 -1.348 1.00 0.00 C ATOM 530 CG PHE A 46 -6.238 -1.747 -1.714 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.983 -0.670 -0.882 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.511 -1.873 -2.885 1.00 0.00 C ATOM 533 CE1 PHE A 46 -5.022 0.264 -1.208 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.549 -0.942 -3.218 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.304 0.128 -2.379 1.00 0.00 C ATOM 0 H PHE A 46 -6.044 -4.735 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.119 -3.449 0.315 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.697 -3.189 -2.259 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.099 -2.258 -0.830 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.544 -0.560 0.034 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.699 -2.708 -3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.832 1.099 -0.550 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -3.988 -1.050 -4.134 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.551 0.857 -2.639 1.00 0.00 H new ATOM 545 N LYS A 47 -7.824 -4.710 1.519 1.00 0.00 N ATOM 546 CA LYS A 47 -8.889 -5.303 2.300 1.00 0.00 C ATOM 547 C LYS A 47 -10.053 -4.339 2.417 1.00 0.00 C ATOM 548 O LYS A 47 -9.990 -3.348 3.147 1.00 0.00 O ATOM 549 CB LYS A 47 -8.378 -5.696 3.684 1.00 0.00 C ATOM 550 CG LYS A 47 -7.441 -6.892 3.659 1.00 0.00 C ATOM 551 CD LYS A 47 -6.947 -7.252 5.052 1.00 0.00 C ATOM 552 CE LYS A 47 -8.097 -7.444 6.030 1.00 0.00 C ATOM 553 NZ LYS A 47 -9.117 -8.400 5.525 1.00 0.00 N ATOM 0 H LYS A 47 -7.033 -4.379 2.071 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.235 -6.204 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.860 -4.846 4.128 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.228 -5.922 4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.956 -7.748 3.224 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.588 -6.672 3.016 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.356 -8.167 5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.287 -6.465 5.418 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.705 -7.804 6.981 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.570 -6.481 6.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.555 -8.896 6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -9.848 -7.881 4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.662 -9.093 4.896 1.00 0.00 H new ATOM 650 N GLU A 55 -9.167 4.769 6.563 1.00 0.00 N ATOM 651 CA GLU A 55 -8.016 4.113 5.967 1.00 0.00 C ATOM 652 C GLU A 55 -8.354 2.677 5.575 1.00 0.00 C ATOM 653 O GLU A 55 -8.963 1.937 6.346 1.00 0.00 O ATOM 654 CB GLU A 55 -6.832 4.142 6.943 1.00 0.00 C ATOM 655 CG GLU A 55 -6.485 5.546 7.426 1.00 0.00 C ATOM 656 CD GLU A 55 -5.306 5.581 8.380 1.00 0.00 C ATOM 657 OE1 GLU A 55 -5.429 5.059 9.509 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.262 6.162 8.023 1.00 0.00 O ATOM 0 HA GLU A 55 -7.738 4.652 5.062 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.064 3.516 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -5.959 3.706 6.458 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.264 6.175 6.563 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.355 5.978 7.920 1.00 0.00 H new ATOM 665 N LYS A 56 -7.985 2.310 4.354 1.00 0.00 N ATOM 666 CA LYS A 56 -8.099 0.934 3.887 1.00 0.00 C ATOM 667 C LYS A 56 -6.927 0.138 4.438 1.00 0.00 C ATOM 668 O LYS A 56 -5.961 0.716 4.921 1.00 0.00 O ATOM 669 CB LYS A 56 -8.072 0.871 2.352 1.00 0.00 C ATOM 670 CG LYS A 56 -9.419 1.070 1.663 1.00 0.00 C ATOM 671 CD LYS A 56 -9.259 0.969 0.149 1.00 0.00 C ATOM 672 CE LYS A 56 -10.580 0.724 -0.574 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.436 1.937 -0.623 1.00 0.00 N ATOM 0 H LYS A 56 -7.600 2.954 3.663 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.046 0.519 4.232 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.381 1.631 1.987 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -7.670 -0.097 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.128 0.319 2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.830 2.044 1.928 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.811 1.889 -0.226 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.567 0.160 -0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.377 0.385 -1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.121 -0.079 -0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -12.321 1.718 -1.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.654 2.247 0.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.933 2.697 -1.125 1.00 0.00 H new ATOM 687 N ILE A 57 -6.998 -1.175 4.374 1.00 0.00 N ATOM 688 CA ILE A 57 -5.881 -1.989 4.813 1.00 0.00 C ATOM 689 C ILE A 57 -5.236 -2.688 3.631 1.00 0.00 C ATOM 690 O ILE A 57 -5.813 -3.600 3.042 1.00 0.00 O ATOM 691 CB ILE A 57 -6.295 -3.042 5.857 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.932 -2.370 7.079 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.093 -3.870 6.275 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.998 -1.423 7.810 1.00 0.00 C ATOM 0 H ILE A 57 -7.803 -1.696 4.028 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.168 -1.311 5.282 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.034 -3.703 5.405 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.817 -1.819 6.760 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.269 -3.141 7.772 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.400 -4.610 7.013 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.679 -4.377 5.403 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.335 -3.218 6.709 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.518 -0.985 8.662 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.124 -1.972 8.161 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.680 -0.630 7.133 1.00 0.00 H new ATOM 706 N ALA A 58 -4.051 -2.238 3.271 1.00 0.00 N ATOM 707 CA ALA A 58 -3.271 -2.900 2.251 1.00 0.00 C ATOM 708 C ALA A 58 -2.629 -4.137 2.860 1.00 0.00 C ATOM 709 O ALA A 58 -1.991 -4.050 3.904 1.00 0.00 O ATOM 710 CB ALA A 58 -2.214 -1.960 1.699 1.00 0.00 C ATOM 0 H ALA A 58 -3.607 -1.412 3.673 1.00 0.00 H new ATOM 0 HA ALA A 58 -3.916 -3.194 1.423 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.635 -2.474 0.932 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.697 -1.085 1.264 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.550 -1.645 2.504 1.00 0.00 H new ATOM 716 N HIS A 59 -2.811 -5.290 2.247 1.00 0.00 N ATOM 717 CA HIS A 59 -2.249 -6.503 2.799 1.00 0.00 C ATOM 718 C HIS A 59 -1.059 -6.910 1.958 1.00 0.00 C ATOM 719 O HIS A 59 -1.216 -7.453 0.862 1.00 0.00 O ATOM 720 CB HIS A 59 -3.300 -7.619 2.856 1.00 0.00 C ATOM 721 CG HIS A 59 -2.887 -8.790 3.699 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.138 -8.874 5.053 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.239 -9.931 3.371 1.00 0.00 C ATOM 724 CE1 HIS A 59 -2.662 -10.013 5.518 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.110 -10.673 4.518 1.00 0.00 N ATOM 0 H HIS A 59 -3.335 -5.411 1.380 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.922 -6.323 3.823 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.231 -7.210 3.248 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.505 -7.965 1.843 1.00 0.00 H new ATOM 0 HD1 HIS A 59 -3.617 -8.165 5.608 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.888 -10.207 2.388 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -2.715 -10.348 6.543 1.00 0.00 H new ATOM 734 N ILE A 60 0.125 -6.622 2.472 1.00 0.00 N ATOM 735 CA ILE A 60 1.357 -6.874 1.742 1.00 0.00 C ATOM 736 C ILE A 60 1.852 -8.277 2.051 1.00 0.00 C ATOM 737 O ILE A 60 1.725 -8.751 3.181 1.00 0.00 O ATOM 738 CB ILE A 60 2.441 -5.832 2.091 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.875 -4.421 1.927 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.668 -6.016 1.207 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.832 -3.327 2.344 1.00 0.00 C ATOM 0 H ILE A 60 0.260 -6.212 3.396 1.00 0.00 H new ATOM 0 HA ILE A 60 1.150 -6.788 0.675 1.00 0.00 H new ATOM 0 HB ILE A 60 2.744 -5.976 3.128 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.598 -4.270 0.884 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.961 -4.335 2.515 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.420 -5.272 1.469 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.078 -7.015 1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.385 -5.893 0.162 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.360 -2.355 2.199 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.091 -3.451 3.396 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.737 -3.385 1.739 1.00 0.00 H new ATOM 753 N MET A 61 2.410 -8.940 1.053 1.00 0.00 N ATOM 754 CA MET A 61 2.711 -10.357 1.159 1.00 0.00 C ATOM 755 C MET A 61 3.994 -10.695 0.427 1.00 0.00 C ATOM 756 O MET A 61 4.614 -9.829 -0.195 1.00 0.00 O ATOM 757 CB MET A 61 1.553 -11.191 0.607 1.00 0.00 C ATOM 758 CG MET A 61 0.372 -11.297 1.558 1.00 0.00 C ATOM 759 SD MET A 61 -1.072 -12.080 0.812 1.00 0.00 S ATOM 760 CE MET A 61 -1.538 -10.837 -0.385 1.00 0.00 C ATOM 0 H MET A 61 2.664 -8.519 0.159 1.00 0.00 H new ATOM 0 HA MET A 61 2.846 -10.596 2.214 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.215 -10.752 -0.331 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.915 -12.193 0.377 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.672 -11.866 2.438 1.00 0.00 H new ATOM 0 HG3 MET A 61 0.100 -10.299 1.902 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.478 -11.121 -0.857 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.659 -9.877 0.116 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.761 -10.754 -1.145 1.00 0.00 H new ATOM 770 N GLY A 62 4.370 -11.959 0.492 1.00 0.00 N ATOM 771 CA GLY A 62 5.635 -12.388 -0.046 1.00 0.00 C ATOM 772 C GLY A 62 6.594 -12.718 1.069 1.00 0.00 C ATOM 773 O GLY A 62 6.267 -13.520 1.945 1.00 0.00 O ATOM 0 H GLY A 62 3.813 -12.702 0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.490 -13.262 -0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 62 6.055 -11.603 -0.675 1.00 0.00 H new ATOM 777 N PRO A 63 7.779 -12.108 1.085 1.00 0.00 N ATOM 778 CA PRO A 63 8.760 -12.309 2.147 1.00 0.00 C ATOM 779 C PRO A 63 8.413 -11.476 3.382 1.00 0.00 C ATOM 780 O PRO A 63 8.098 -10.289 3.274 1.00 0.00 O ATOM 781 CB PRO A 63 10.073 -11.822 1.510 1.00 0.00 C ATOM 782 CG PRO A 63 9.740 -11.520 0.080 1.00 0.00 C ATOM 783 CD PRO A 63 8.285 -11.174 0.081 1.00 0.00 C ATOM 0 HA PRO A 63 8.807 -13.342 2.493 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.451 -10.936 2.020 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.849 -12.585 1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.341 -10.693 -0.298 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.940 -12.379 -0.561 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.108 -10.135 0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.824 -11.327 -0.895 1.00 0.00 H new ATOM 791 N PRO A 64 8.471 -12.102 4.574 1.00 0.00 N ATOM 792 CA PRO A 64 8.076 -11.470 5.842 1.00 0.00 C ATOM 793 C PRO A 64 8.834 -10.179 6.135 1.00 0.00 C ATOM 794 O PRO A 64 8.274 -9.245 6.697 1.00 0.00 O ATOM 795 CB PRO A 64 8.413 -12.527 6.899 1.00 0.00 C ATOM 796 CG PRO A 64 8.427 -13.815 6.159 1.00 0.00 C ATOM 797 CD PRO A 64 8.920 -13.490 4.778 1.00 0.00 C ATOM 0 HA PRO A 64 7.026 -11.179 5.821 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.379 -12.328 7.364 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.671 -12.538 7.698 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.080 -14.539 6.647 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.431 -14.257 6.125 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.004 -13.576 4.708 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.498 -14.163 4.032 1.00 0.00 H new ATOM 805 N ASP A 65 10.105 -10.133 5.764 1.00 0.00 N ATOM 806 CA ASP A 65 10.911 -8.930 5.966 1.00 0.00 C ATOM 807 C ASP A 65 10.640 -7.935 4.850 1.00 0.00 C ATOM 808 O ASP A 65 10.595 -6.724 5.062 1.00 0.00 O ATOM 809 CB ASP A 65 12.406 -9.269 5.992 1.00 0.00 C ATOM 810 CG ASP A 65 12.748 -10.356 6.987 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.024 -10.037 8.162 1.00 0.00 O ATOM 812 OD2 ASP A 65 12.751 -11.543 6.591 1.00 0.00 O ATOM 0 H ASP A 65 10.601 -10.908 5.324 1.00 0.00 H new ATOM 0 HA ASP A 65 10.636 -8.493 6.926 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.719 -9.584 4.996 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.973 -8.370 6.235 1.00 0.00 H new ATOM 817 N ARG A 66 10.444 -8.470 3.658 1.00 0.00 N ATOM 818 CA ARG A 66 10.236 -7.660 2.468 1.00 0.00 C ATOM 819 C ARG A 66 8.908 -6.917 2.519 1.00 0.00 C ATOM 820 O ARG A 66 8.824 -5.762 2.100 1.00 0.00 O ATOM 821 CB ARG A 66 10.308 -8.551 1.231 1.00 0.00 C ATOM 822 CG ARG A 66 9.888 -7.884 -0.066 1.00 0.00 C ATOM 823 CD ARG A 66 10.655 -6.595 -0.304 1.00 0.00 C ATOM 824 NE ARG A 66 12.108 -6.771 -0.199 1.00 0.00 N ATOM 825 CZ ARG A 66 12.959 -6.560 -1.203 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.498 -6.287 -2.414 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.269 -6.638 -0.998 1.00 0.00 N ATOM 0 H ARG A 66 10.424 -9.475 3.486 1.00 0.00 H new ATOM 0 HA ARG A 66 11.023 -6.907 2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.330 -8.913 1.121 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.677 -9.424 1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.056 -8.567 -0.898 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.819 -7.672 -0.038 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.411 -6.210 -1.294 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.331 -5.846 0.419 1.00 0.00 H new ATOM 0 HE ARG A 66 12.490 -7.073 0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.492 -6.238 -2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.148 -6.125 -3.183 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.628 -6.860 -0.069 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.916 -6.476 -1.769 1.00 0.00 H new ATOM 841 N CYS A 67 7.874 -7.575 3.021 1.00 0.00 N ATOM 842 CA CYS A 67 6.565 -6.948 3.117 1.00 0.00 C ATOM 843 C CYS A 67 6.654 -5.686 3.964 1.00 0.00 C ATOM 844 O CYS A 67 6.049 -4.670 3.643 1.00 0.00 O ATOM 845 CB CYS A 67 5.528 -7.920 3.694 1.00 0.00 C ATOM 846 SG CYS A 67 5.826 -8.440 5.398 1.00 0.00 S ATOM 0 H CYS A 67 7.915 -8.534 3.365 1.00 0.00 H new ATOM 0 HA CYS A 67 6.238 -6.675 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.545 -7.452 3.641 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.493 -8.807 3.061 1.00 0.00 H new ATOM 0 HG CYS A 67 7.102 -8.410 5.644 1.00 0.00 H new ATOM 852 N GLU A 68 7.453 -5.750 5.022 1.00 0.00 N ATOM 853 CA GLU A 68 7.669 -4.603 5.896 1.00 0.00 C ATOM 854 C GLU A 68 8.396 -3.482 5.158 1.00 0.00 C ATOM 855 O GLU A 68 8.135 -2.299 5.385 1.00 0.00 O ATOM 856 CB GLU A 68 8.483 -5.007 7.117 1.00 0.00 C ATOM 857 CG GLU A 68 7.827 -6.076 7.966 1.00 0.00 C ATOM 858 CD GLU A 68 8.515 -6.229 9.299 1.00 0.00 C ATOM 859 OE1 GLU A 68 8.377 -5.320 10.143 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.223 -7.233 9.498 1.00 0.00 O ATOM 0 H GLU A 68 7.965 -6.589 5.297 1.00 0.00 H new ATOM 0 HA GLU A 68 6.691 -4.243 6.214 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.459 -5.366 6.789 1.00 0.00 H new ATOM 0 HB3 GLU A 68 8.658 -4.125 7.733 1.00 0.00 H new ATOM 0 HG2 GLU A 68 6.779 -5.823 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 68 7.848 -7.027 7.434 1.00 0.00 H new ATOM 867 N HIS A 69 9.312 -3.856 4.280 1.00 0.00 N ATOM 868 CA HIS A 69 10.071 -2.874 3.518 1.00 0.00 C ATOM 869 C HIS A 69 9.187 -2.229 2.460 1.00 0.00 C ATOM 870 O HIS A 69 9.296 -1.035 2.183 1.00 0.00 O ATOM 871 CB HIS A 69 11.293 -3.523 2.868 1.00 0.00 C ATOM 872 CG HIS A 69 12.535 -2.703 3.018 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.415 -2.881 4.059 1.00 0.00 N ATOM 874 CD2 HIS A 69 13.039 -1.695 2.269 1.00 0.00 C ATOM 875 CE1 HIS A 69 14.403 -2.015 3.952 1.00 0.00 C ATOM 876 NE2 HIS A 69 14.199 -1.283 2.875 1.00 0.00 N ATOM 0 H HIS A 69 9.548 -4.827 4.077 1.00 0.00 H new ATOM 0 HA HIS A 69 10.418 -2.100 4.203 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.456 -4.505 3.312 1.00 0.00 H new ATOM 0 HB3 HIS A 69 11.094 -3.681 1.808 1.00 0.00 H new ATOM 0 HD2 HIS A 69 12.609 -1.291 1.364 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.238 -1.921 4.631 1.00 0.00 H new ATOM 0 HE2 HIS A 69 14.805 -0.532 2.545 1.00 0.00 H new ATOM 885 N ALA A 70 8.300 -3.030 1.886 1.00 0.00 N ATOM 886 CA ALA A 70 7.317 -2.533 0.936 1.00 0.00 C ATOM 887 C ALA A 70 6.296 -1.661 1.652 1.00 0.00 C ATOM 888 O ALA A 70 5.762 -0.710 1.080 1.00 0.00 O ATOM 889 CB ALA A 70 6.628 -3.691 0.232 1.00 0.00 C ATOM 0 H ALA A 70 8.242 -4.033 2.064 1.00 0.00 H new ATOM 0 HA ALA A 70 7.827 -1.930 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.895 -3.303 -0.476 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.369 -4.285 -0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.124 -4.317 0.969 1.00 0.00 H new ATOM 895 N ALA A 71 6.036 -1.993 2.915 1.00 0.00 N ATOM 896 CA ALA A 71 5.165 -1.195 3.758 1.00 0.00 C ATOM 897 C ALA A 71 5.734 0.196 3.896 1.00 0.00 C ATOM 898 O ALA A 71 5.002 1.179 3.905 1.00 0.00 O ATOM 899 CB ALA A 71 5.007 -1.832 5.129 1.00 0.00 C ATOM 0 H ALA A 71 6.423 -2.817 3.375 1.00 0.00 H new ATOM 0 HA ALA A 71 4.181 -1.142 3.293 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.350 -1.216 5.743 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.575 -2.827 5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.983 -1.911 5.608 1.00 0.00 H new ATOM 905 N ARG A 72 7.055 0.271 3.984 1.00 0.00 N ATOM 906 CA ARG A 72 7.721 1.548 4.129 1.00 0.00 C ATOM 907 C ARG A 72 7.673 2.327 2.821 1.00 0.00 C ATOM 908 O ARG A 72 7.619 3.549 2.833 1.00 0.00 O ATOM 909 CB ARG A 72 9.168 1.374 4.596 1.00 0.00 C ATOM 910 CG ARG A 72 9.744 2.638 5.221 1.00 0.00 C ATOM 911 CD ARG A 72 11.186 2.457 5.664 1.00 0.00 C ATOM 912 NE ARG A 72 12.115 2.459 4.539 1.00 0.00 N ATOM 913 CZ ARG A 72 13.319 3.031 4.574 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.733 3.650 5.671 1.00 0.00 N ATOM 915 NH2 ARG A 72 14.106 2.994 3.511 1.00 0.00 N ATOM 0 H ARG A 72 7.679 -0.535 3.957 1.00 0.00 H new ATOM 0 HA ARG A 72 7.190 2.115 4.894 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.215 0.562 5.321 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.786 1.080 3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.687 3.455 4.501 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.136 2.926 6.079 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.454 3.256 6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.281 1.518 6.209 1.00 0.00 H new ATOM 0 HE ARG A 72 11.827 1.997 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.130 3.690 6.493 1.00 0.00 H new ATOM 0 HH12 ARG A 72 14.655 4.086 5.693 1.00 0.00 H new ATOM 0 HH21 ARG A 72 13.792 2.527 2.660 1.00 0.00 H new ATOM 0 HH22 ARG A 72 15.026 3.433 3.542 1.00 0.00 H new ATOM 929 N ILE A 73 7.686 1.612 1.694 1.00 0.00 N ATOM 930 CA ILE A 73 7.515 2.244 0.387 1.00 0.00 C ATOM 931 C ILE A 73 6.188 3.004 0.349 1.00 0.00 C ATOM 932 O ILE A 73 6.140 4.196 0.026 1.00 0.00 O ATOM 933 CB ILE A 73 7.529 1.209 -0.771 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.873 0.474 -0.844 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.231 1.888 -2.100 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.962 -0.526 -1.987 1.00 0.00 C ATOM 0 H ILE A 73 7.813 0.600 1.661 1.00 0.00 H new ATOM 0 HA ILE A 73 8.354 2.925 0.247 1.00 0.00 H new ATOM 0 HB ILE A 73 6.750 0.474 -0.568 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.673 1.207 -0.951 1.00 0.00 H new ATOM 0 HG13 ILE A 73 9.043 -0.048 0.098 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.245 1.146 -2.899 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.248 2.356 -2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.986 2.649 -2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.940 -1.006 -1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.185 -1.282 -1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.824 -0.007 -2.936 1.00 0.00 H new ATOM 948 N ILE A 74 5.120 2.300 0.704 1.00 0.00 N ATOM 949 CA ILE A 74 3.779 2.871 0.708 1.00 0.00 C ATOM 950 C ILE A 74 3.650 3.944 1.788 1.00 0.00 C ATOM 951 O ILE A 74 3.154 5.039 1.534 1.00 0.00 O ATOM 952 CB ILE A 74 2.718 1.775 0.952 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.858 0.666 -0.090 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.314 2.366 0.909 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.064 -0.575 0.243 1.00 0.00 C ATOM 0 H ILE A 74 5.158 1.323 0.995 1.00 0.00 H new ATOM 0 HA ILE A 74 3.610 3.323 -0.269 1.00 0.00 H new ATOM 0 HB ILE A 74 2.881 1.351 1.943 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.535 1.046 -1.059 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.911 0.400 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.582 1.578 1.083 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.216 3.129 1.682 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.138 2.815 -0.068 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.209 -1.321 -0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.403 -0.979 1.197 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.006 -0.323 0.311 1.00 0.00 H new ATOM 967 N ASN A 75 4.125 3.620 2.984 1.00 0.00 N ATOM 968 CA ASN A 75 4.022 4.507 4.141 1.00 0.00 C ATOM 969 C ASN A 75 4.767 5.814 3.900 1.00 0.00 C ATOM 970 O ASN A 75 4.309 6.882 4.295 1.00 0.00 O ATOM 971 CB ASN A 75 4.587 3.811 5.377 1.00 0.00 C ATOM 972 CG ASN A 75 4.177 4.487 6.670 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.125 5.119 6.753 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.995 4.336 7.698 1.00 0.00 N ATOM 0 H ASN A 75 4.593 2.735 3.182 1.00 0.00 H new ATOM 0 HA ASN A 75 2.969 4.739 4.300 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.249 2.775 5.391 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.675 3.791 5.312 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.762 4.751 8.600 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.859 3.804 7.589 1.00 0.00 H new ATOM 981 N ASP A 76 5.922 5.712 3.260 1.00 0.00 N ATOM 982 CA ASP A 76 6.710 6.887 2.884 1.00 0.00 C ATOM 983 C ASP A 76 5.906 7.799 1.967 1.00 0.00 C ATOM 984 O ASP A 76 5.881 9.017 2.148 1.00 0.00 O ATOM 985 CB ASP A 76 8.007 6.466 2.191 1.00 0.00 C ATOM 986 CG ASP A 76 8.791 7.647 1.656 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.468 8.329 2.452 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.749 7.885 0.431 1.00 0.00 O ATOM 0 H ASP A 76 6.341 4.823 2.986 1.00 0.00 H new ATOM 0 HA ASP A 76 6.959 7.433 3.794 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.627 5.912 2.895 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.773 5.788 1.370 1.00 0.00 H new ATOM 993 N LEU A 77 5.236 7.194 0.993 1.00 0.00 N ATOM 994 CA LEU A 77 4.386 7.936 0.072 1.00 0.00 C ATOM 995 C LEU A 77 3.229 8.572 0.847 1.00 0.00 C ATOM 996 O LEU A 77 2.900 9.746 0.650 1.00 0.00 O ATOM 997 CB LEU A 77 3.870 6.989 -1.025 1.00 0.00 C ATOM 998 CG LEU A 77 3.307 7.649 -2.293 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.160 6.618 -3.398 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.959 8.306 -2.036 1.00 0.00 C ATOM 0 H LEU A 77 5.266 6.189 0.821 1.00 0.00 H new ATOM 0 HA LEU A 77 4.956 8.733 -0.406 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.687 6.329 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.091 6.360 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 77 4.012 8.423 -2.598 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.760 7.097 -4.292 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.135 6.185 -3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.480 5.831 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.595 8.761 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 77 1.247 7.554 -1.696 1.00 0.00 H new ATOM 0 HD23 LEU A 77 2.069 9.074 -1.270 1.00 0.00 H new ATOM 1012 N LEU A 78 2.637 7.792 1.743 1.00 0.00 N ATOM 1013 CA LEU A 78 1.526 8.258 2.563 1.00 0.00 C ATOM 1014 C LEU A 78 1.954 9.406 3.464 1.00 0.00 C ATOM 1015 O LEU A 78 1.189 10.335 3.687 1.00 0.00 O ATOM 1016 CB LEU A 78 0.966 7.120 3.417 1.00 0.00 C ATOM 1017 CG LEU A 78 0.365 5.954 2.636 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.210 4.922 3.589 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.708 6.449 1.683 1.00 0.00 C ATOM 0 H LEU A 78 2.911 6.826 1.921 1.00 0.00 H new ATOM 0 HA LEU A 78 0.748 8.613 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.765 6.737 4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.200 7.526 4.078 1.00 0.00 H new ATOM 0 HG LEU A 78 1.156 5.485 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.635 4.096 3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.581 4.545 4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.989 5.382 4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.125 5.604 1.135 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.499 6.941 2.249 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.271 7.158 0.980 1.00 0.00 H new