USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN : amide:sc= 0 K(o=-0.12,f=-1.2) USER MOD Set 1.2: A 61 MET CE :methyl -161:sc= -0.12 (180deg=-0.665) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 151:sc= -0.333 (180deg=-1.33) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= -0.0137 (180deg=-0.126) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.25! C(o=-1.3!,f=-15!) USER MOD Single : A 38 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 47 LYS NZ :NH3+ 165:sc= 1.13 (180deg=0.987) USER MOD Single : A 56 LYS NZ :NH3+ -179:sc= 0.606 (180deg=0.543) USER MOD Single : A 59 HIS : no HD1:sc= -1.9! K(o=-1.9!,f=0.53) USER MOD Single : A 67 CYS SG : rot 59:sc= 1.22 USER MOD Single : A 69 HIS : no HD1:sc= -0.0862 X(o=-0.086,f=-0.00059) USER MOD Single : A 75 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.429 -8.696 5.747 1.00 0.00 N ATOM 9 CA ILE A 13 1.101 -7.720 6.779 1.00 0.00 C ATOM 10 C ILE A 13 -0.093 -6.880 6.348 1.00 0.00 C ATOM 11 O ILE A 13 -0.472 -6.884 5.175 1.00 0.00 O ATOM 12 CB ILE A 13 2.270 -6.760 7.081 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.572 -5.886 5.866 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.506 -7.532 7.504 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.580 -4.794 6.147 1.00 0.00 C ATOM 0 HA ILE A 13 0.876 -8.292 7.680 1.00 0.00 H new ATOM 0 HB ILE A 13 1.975 -6.113 7.907 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.945 -6.516 5.059 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.645 -5.433 5.514 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.317 -6.834 7.712 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.285 -8.109 8.402 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.805 -8.208 6.703 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.748 -4.212 5.241 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.200 -4.141 6.933 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.520 -5.241 6.470 1.00 0.00 H new ATOM 27 N ASP A 14 -0.660 -6.149 7.289 1.00 0.00 N ATOM 28 CA ASP A 14 -1.808 -5.302 7.016 1.00 0.00 C ATOM 29 C ASP A 14 -1.494 -3.858 7.389 1.00 0.00 C ATOM 30 O ASP A 14 -1.289 -3.541 8.562 1.00 0.00 O ATOM 31 CB ASP A 14 -3.030 -5.801 7.793 1.00 0.00 C ATOM 32 CG ASP A 14 -3.483 -7.182 7.357 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.154 -7.294 6.306 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.181 -8.164 8.070 1.00 0.00 O ATOM 0 H ASP A 14 -0.342 -6.124 8.258 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.033 -5.346 5.950 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.795 -5.820 8.857 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.851 -5.096 7.661 1.00 0.00 H new ATOM 39 N VAL A 15 -1.450 -2.992 6.385 1.00 0.00 N ATOM 40 CA VAL A 15 -1.073 -1.595 6.581 1.00 0.00 C ATOM 41 C VAL A 15 -2.237 -0.644 6.328 1.00 0.00 C ATOM 42 O VAL A 15 -2.854 -0.671 5.269 1.00 0.00 O ATOM 43 CB VAL A 15 0.105 -1.184 5.670 1.00 0.00 C ATOM 44 CG1 VAL A 15 1.422 -1.269 6.423 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.159 -2.047 4.425 1.00 0.00 C ATOM 0 H VAL A 15 -1.672 -3.233 5.419 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.769 -1.517 7.625 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.057 -0.150 5.364 1.00 0.00 H new ATOM 0 HG11 VAL A 15 2.238 -0.975 5.763 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.393 -0.601 7.284 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.581 -2.292 6.764 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.998 -1.735 3.802 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.288 -3.091 4.711 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.770 -1.936 3.865 1.00 0.00 H new ATOM 55 N PRO A 16 -2.539 0.223 7.302 1.00 0.00 N ATOM 56 CA PRO A 16 -3.598 1.226 7.174 1.00 0.00 C ATOM 57 C PRO A 16 -3.257 2.288 6.126 1.00 0.00 C ATOM 58 O PRO A 16 -2.286 3.032 6.270 1.00 0.00 O ATOM 59 CB PRO A 16 -3.683 1.860 8.571 1.00 0.00 C ATOM 60 CG PRO A 16 -2.894 0.964 9.472 1.00 0.00 C ATOM 61 CD PRO A 16 -1.872 0.288 8.605 1.00 0.00 C ATOM 0 HA PRO A 16 -4.537 0.782 6.845 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.274 2.870 8.568 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.718 1.936 8.904 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.413 1.536 10.265 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.540 0.231 9.954 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.944 0.857 8.556 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.618 -0.704 8.979 1.00 0.00 H new ATOM 69 N VAL A 17 -4.056 2.345 5.072 1.00 0.00 N ATOM 70 CA VAL A 17 -3.832 3.279 3.982 1.00 0.00 C ATOM 71 C VAL A 17 -5.068 4.161 3.757 1.00 0.00 C ATOM 72 O VAL A 17 -6.110 3.701 3.293 1.00 0.00 O ATOM 73 CB VAL A 17 -3.453 2.531 2.678 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.521 1.524 2.292 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.210 3.508 1.539 1.00 0.00 C ATOM 0 H VAL A 17 -4.874 1.748 4.949 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.997 3.922 4.259 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.527 1.989 2.869 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.227 1.016 1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.637 0.792 3.091 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.468 2.040 2.133 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.946 2.956 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.115 4.088 1.358 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.395 4.181 1.805 1.00 0.00 H new ATOM 85 N PRO A 18 -4.963 5.446 4.111 1.00 0.00 N ATOM 86 CA PRO A 18 -6.042 6.423 3.920 1.00 0.00 C ATOM 87 C PRO A 18 -6.580 6.411 2.491 1.00 0.00 C ATOM 88 O PRO A 18 -5.811 6.455 1.532 1.00 0.00 O ATOM 89 CB PRO A 18 -5.352 7.754 4.197 1.00 0.00 C ATOM 90 CG PRO A 18 -4.233 7.422 5.120 1.00 0.00 C ATOM 91 CD PRO A 18 -3.770 6.051 4.724 1.00 0.00 C ATOM 0 HA PRO A 18 -6.900 6.218 4.561 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.983 8.207 3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.039 8.468 4.651 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -3.425 8.148 5.032 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.565 7.438 6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.938 6.096 4.022 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.428 5.479 5.586 1.00 0.00 H new ATOM 99 N ARG A 19 -7.906 6.365 2.361 1.00 0.00 N ATOM 100 CA ARG A 19 -8.558 6.297 1.050 1.00 0.00 C ATOM 101 C ARG A 19 -8.179 7.481 0.170 1.00 0.00 C ATOM 102 O ARG A 19 -8.095 7.356 -1.050 1.00 0.00 O ATOM 103 CB ARG A 19 -10.077 6.252 1.204 1.00 0.00 C ATOM 104 CG ARG A 19 -10.586 5.011 1.916 1.00 0.00 C ATOM 105 CD ARG A 19 -12.102 5.010 2.023 1.00 0.00 C ATOM 106 NE ARG A 19 -12.743 5.023 0.709 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.454 4.008 0.216 1.00 0.00 C ATOM 108 NH1 ARG A 19 -13.594 2.886 0.916 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.015 4.112 -0.982 1.00 0.00 N ATOM 0 H ARG A 19 -8.553 6.374 3.150 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.212 5.382 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.403 7.134 1.755 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.534 6.306 0.216 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.258 4.122 1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.150 4.959 2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.426 4.128 2.576 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.426 5.881 2.593 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.640 5.859 0.134 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.157 2.799 1.833 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.139 2.112 0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.902 4.968 -1.525 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.559 3.336 -1.360 1.00 0.00 H new ATOM 123 N HIS A 20 -7.950 8.627 0.795 1.00 0.00 N ATOM 124 CA HIS A 20 -7.547 9.824 0.066 1.00 0.00 C ATOM 125 C HIS A 20 -6.160 9.640 -0.539 1.00 0.00 C ATOM 126 O HIS A 20 -5.846 10.203 -1.585 1.00 0.00 O ATOM 127 CB HIS A 20 -7.557 11.040 0.993 1.00 0.00 C ATOM 128 CG HIS A 20 -8.395 12.173 0.488 1.00 0.00 C ATOM 129 ND1 HIS A 20 -9.673 12.413 0.933 1.00 0.00 N ATOM 130 CD2 HIS A 20 -8.132 13.135 -0.428 1.00 0.00 C ATOM 131 CE1 HIS A 20 -10.162 13.471 0.316 1.00 0.00 C ATOM 132 NE2 HIS A 20 -9.245 13.930 -0.515 1.00 0.00 N ATOM 0 H HIS A 20 -8.036 8.755 1.803 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.260 9.990 -0.741 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.925 10.736 1.973 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.534 11.389 1.131 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -7.215 13.254 -0.986 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.146 13.891 0.465 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -9.348 14.743 -1.122 1.00 0.00 H new ATOM 141 N SER A 21 -5.341 8.838 0.122 1.00 0.00 N ATOM 142 CA SER A 21 -3.992 8.567 -0.340 1.00 0.00 C ATOM 143 C SER A 21 -3.983 7.375 -1.297 1.00 0.00 C ATOM 144 O SER A 21 -3.086 7.242 -2.129 1.00 0.00 O ATOM 145 CB SER A 21 -3.090 8.303 0.863 1.00 0.00 C ATOM 146 OG SER A 21 -3.190 9.360 1.802 1.00 0.00 O ATOM 0 H SER A 21 -5.591 8.360 0.988 1.00 0.00 H new ATOM 0 HA SER A 21 -3.616 9.434 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.371 7.362 1.335 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.056 8.198 0.533 1.00 0.00 H new ATOM 0 HG SER A 21 -2.607 9.174 2.567 1.00 0.00 H new ATOM 152 N VAL A 22 -5.002 6.525 -1.181 1.00 0.00 N ATOM 153 CA VAL A 22 -5.160 5.361 -2.055 1.00 0.00 C ATOM 154 C VAL A 22 -5.179 5.780 -3.524 1.00 0.00 C ATOM 155 O VAL A 22 -4.653 5.076 -4.387 1.00 0.00 O ATOM 156 CB VAL A 22 -6.450 4.574 -1.704 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.815 3.566 -2.784 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.274 3.855 -0.381 1.00 0.00 C ATOM 0 H VAL A 22 -5.739 6.622 -0.482 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.303 4.707 -1.894 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.263 5.297 -1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.724 3.038 -2.497 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.981 4.087 -3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.002 2.850 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.184 3.305 -0.142 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.438 3.159 -0.453 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.073 4.583 0.405 1.00 0.00 H new ATOM 168 N GLY A 23 -5.760 6.945 -3.792 1.00 0.00 N ATOM 169 CA GLY A 23 -5.794 7.471 -5.145 1.00 0.00 C ATOM 170 C GLY A 23 -4.407 7.632 -5.744 1.00 0.00 C ATOM 171 O GLY A 23 -4.217 7.456 -6.946 1.00 0.00 O ATOM 0 H GLY A 23 -6.210 7.537 -3.093 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.383 6.805 -5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.299 8.437 -5.143 1.00 0.00 H new ATOM 175 N VAL A 24 -3.433 7.944 -4.900 1.00 0.00 N ATOM 176 CA VAL A 24 -2.061 8.138 -5.348 1.00 0.00 C ATOM 177 C VAL A 24 -1.312 6.807 -5.365 1.00 0.00 C ATOM 178 O VAL A 24 -0.499 6.555 -6.254 1.00 0.00 O ATOM 179 CB VAL A 24 -1.309 9.137 -4.445 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.072 9.444 -5.006 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.113 10.416 -4.273 1.00 0.00 C ATOM 0 H VAL A 24 -3.569 8.069 -3.897 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.102 8.547 -6.358 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.182 8.677 -3.465 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.582 10.151 -4.351 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.652 8.523 -5.068 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.028 9.878 -6.001 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.565 11.107 -3.633 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.277 10.876 -5.247 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.074 10.183 -3.816 1.00 0.00 H new ATOM 191 N VAL A 25 -1.606 5.958 -4.380 1.00 0.00 N ATOM 192 CA VAL A 25 -0.971 4.644 -4.277 1.00 0.00 C ATOM 193 C VAL A 25 -1.370 3.766 -5.457 1.00 0.00 C ATOM 194 O VAL A 25 -0.572 2.983 -5.969 1.00 0.00 O ATOM 195 CB VAL A 25 -1.352 3.928 -2.959 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.629 2.593 -2.835 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.045 4.810 -1.762 1.00 0.00 C ATOM 0 H VAL A 25 -2.281 6.157 -3.641 1.00 0.00 H new ATOM 0 HA VAL A 25 0.107 4.805 -4.285 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.424 3.734 -2.980 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.914 2.110 -1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.903 1.952 -3.673 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.448 2.760 -2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.320 4.288 -0.845 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.020 5.040 -1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.615 5.736 -1.837 1.00 0.00 H new ATOM 207 N ILE A 26 -2.617 3.897 -5.879 1.00 0.00 N ATOM 208 CA ILE A 26 -3.107 3.169 -7.033 1.00 0.00 C ATOM 209 C ILE A 26 -2.698 3.882 -8.317 1.00 0.00 C ATOM 210 O ILE A 26 -1.955 3.339 -9.137 1.00 0.00 O ATOM 211 CB ILE A 26 -4.648 3.012 -6.994 1.00 0.00 C ATOM 212 CG1 ILE A 26 -5.080 2.217 -5.756 1.00 0.00 C ATOM 213 CG2 ILE A 26 -5.162 2.339 -8.263 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.486 0.827 -5.690 1.00 0.00 C ATOM 0 H ILE A 26 -3.308 4.503 -5.437 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.662 2.174 -7.009 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.085 4.009 -6.936 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.792 2.769 -4.861 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.167 2.139 -5.746 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.246 2.241 -8.209 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.895 2.944 -9.129 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.713 1.350 -8.358 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.836 0.324 -4.788 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.795 0.257 -6.566 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.398 0.897 -5.668 1.00 0.00 H new ATOM 226 N GLY A 27 -3.162 5.112 -8.474 1.00 0.00 N ATOM 227 CA GLY A 27 -2.879 5.857 -9.680 1.00 0.00 C ATOM 228 C GLY A 27 -4.064 5.869 -10.619 1.00 0.00 C ATOM 229 O GLY A 27 -5.210 5.756 -10.181 1.00 0.00 O ATOM 0 H GLY A 27 -3.730 5.607 -7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.609 6.881 -9.421 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.018 5.419 -10.185 1.00 0.00 H new ATOM 233 N ARG A 28 -3.798 5.988 -11.908 1.00 0.00 N ATOM 234 CA ARG A 28 -4.857 6.008 -12.907 1.00 0.00 C ATOM 235 C ARG A 28 -5.001 4.631 -13.539 1.00 0.00 C ATOM 236 O ARG A 28 -6.104 4.179 -13.838 1.00 0.00 O ATOM 237 CB ARG A 28 -4.567 7.054 -13.994 1.00 0.00 C ATOM 238 CG ARG A 28 -4.814 8.506 -13.581 1.00 0.00 C ATOM 239 CD ARG A 28 -3.925 8.951 -12.426 1.00 0.00 C ATOM 240 NE ARG A 28 -2.498 8.753 -12.701 1.00 0.00 N ATOM 241 CZ ARG A 28 -1.546 8.819 -11.769 1.00 0.00 C ATOM 242 NH1 ARG A 28 -1.856 9.114 -10.513 1.00 0.00 N ATOM 243 NH2 ARG A 28 -0.280 8.593 -12.095 1.00 0.00 N ATOM 0 H ARG A 28 -2.856 6.073 -12.290 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.790 6.278 -12.411 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.527 6.953 -14.305 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.183 6.831 -14.865 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.641 9.157 -14.438 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.859 8.625 -13.296 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.108 10.005 -12.218 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.198 8.397 -11.528 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.217 8.553 -13.661 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.827 9.292 -10.256 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.123 9.163 -9.805 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.034 8.369 -13.059 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.447 8.644 -11.382 1.00 0.00 H new ATOM 257 N SER A 29 -3.869 3.973 -13.737 1.00 0.00 N ATOM 258 CA SER A 29 -3.839 2.634 -14.312 1.00 0.00 C ATOM 259 C SER A 29 -3.526 1.589 -13.248 1.00 0.00 C ATOM 260 O SER A 29 -3.407 0.398 -13.542 1.00 0.00 O ATOM 261 CB SER A 29 -2.769 2.574 -15.402 1.00 0.00 C ATOM 262 OG SER A 29 -2.971 3.584 -16.378 1.00 0.00 O ATOM 0 H SER A 29 -2.949 4.348 -13.506 1.00 0.00 H new ATOM 0 HA SER A 29 -4.821 2.419 -14.733 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.783 2.691 -14.953 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.788 1.594 -15.880 1.00 0.00 H new ATOM 0 HG SER A 29 -2.271 3.523 -17.062 1.00 0.00 H new ATOM 268 N GLY A 30 -3.400 2.035 -12.007 1.00 0.00 N ATOM 269 CA GLY A 30 -2.865 1.172 -10.975 1.00 0.00 C ATOM 270 C GLY A 30 -1.369 1.032 -11.153 1.00 0.00 C ATOM 271 O GLY A 30 -0.762 0.054 -10.728 1.00 0.00 O ATOM 0 H GLY A 30 -3.657 2.972 -11.698 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.087 1.585 -9.991 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.340 0.192 -11.024 1.00 0.00 H new ATOM 275 N GLU A 31 -0.796 2.038 -11.798 1.00 0.00 N ATOM 276 CA GLU A 31 0.607 2.044 -12.181 1.00 0.00 C ATOM 277 C GLU A 31 1.530 2.070 -10.964 1.00 0.00 C ATOM 278 O GLU A 31 2.554 1.389 -10.938 1.00 0.00 O ATOM 279 CB GLU A 31 0.872 3.262 -13.069 1.00 0.00 C ATOM 280 CG GLU A 31 0.476 4.576 -12.410 1.00 0.00 C ATOM 281 CD GLU A 31 -0.320 5.476 -13.318 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.556 5.319 -13.367 1.00 0.00 O ATOM 283 OE2 GLU A 31 0.281 6.356 -13.967 1.00 0.00 O ATOM 0 H GLU A 31 -1.299 2.882 -12.073 1.00 0.00 H new ATOM 0 HA GLU A 31 0.820 1.125 -12.726 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.931 3.295 -13.325 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.322 3.150 -14.003 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.108 4.365 -11.514 1.00 0.00 H new ATOM 0 HG3 GLU A 31 1.376 5.099 -12.087 1.00 0.00 H new ATOM 290 N MET A 32 1.145 2.833 -9.949 1.00 0.00 N ATOM 291 CA MET A 32 1.989 3.026 -8.781 1.00 0.00 C ATOM 292 C MET A 32 2.009 1.762 -7.939 1.00 0.00 C ATOM 293 O MET A 32 3.063 1.340 -7.465 1.00 0.00 O ATOM 294 CB MET A 32 1.498 4.214 -7.948 1.00 0.00 C ATOM 295 CG MET A 32 2.330 4.470 -6.701 1.00 0.00 C ATOM 296 SD MET A 32 4.040 4.891 -7.083 1.00 0.00 S ATOM 297 CE MET A 32 4.733 4.997 -5.434 1.00 0.00 C ATOM 0 H MET A 32 0.254 3.327 -9.913 1.00 0.00 H new ATOM 0 HA MET A 32 3.003 3.242 -9.118 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.505 5.110 -8.569 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.463 4.038 -7.654 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.879 5.281 -6.128 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.311 3.583 -6.068 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.791 4.738 -5.467 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.620 6.013 -5.056 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.210 4.304 -4.774 1.00 0.00 H new ATOM 307 N ILE A 33 0.844 1.147 -7.776 1.00 0.00 N ATOM 308 CA ILE A 33 0.747 -0.076 -6.999 1.00 0.00 C ATOM 309 C ILE A 33 1.500 -1.205 -7.698 1.00 0.00 C ATOM 310 O ILE A 33 2.038 -2.092 -7.043 1.00 0.00 O ATOM 311 CB ILE A 33 -0.723 -0.492 -6.734 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.808 -1.417 -5.522 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.333 -1.184 -7.938 1.00 0.00 C ATOM 314 CD1 ILE A 33 -2.203 -1.949 -5.272 1.00 0.00 C ATOM 0 H ILE A 33 -0.039 1.474 -8.169 1.00 0.00 H new ATOM 0 HA ILE A 33 1.205 0.119 -6.029 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.286 0.420 -6.537 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -0.127 -2.256 -5.665 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.468 -0.878 -4.638 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.363 -1.461 -7.715 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.316 -0.509 -8.793 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.759 -2.081 -8.172 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.193 -2.599 -4.397 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.884 -1.116 -5.098 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.538 -2.515 -6.141 1.00 0.00 H new ATOM 326 N LYS A 34 1.548 -1.164 -9.031 1.00 0.00 N ATOM 327 CA LYS A 34 2.339 -2.127 -9.785 1.00 0.00 C ATOM 328 C LYS A 34 3.819 -1.857 -9.557 1.00 0.00 C ATOM 329 O LYS A 34 4.587 -2.772 -9.290 1.00 0.00 O ATOM 330 CB LYS A 34 2.033 -2.072 -11.290 1.00 0.00 C ATOM 331 CG LYS A 34 0.621 -2.497 -11.669 1.00 0.00 C ATOM 332 CD LYS A 34 0.552 -2.923 -13.128 1.00 0.00 C ATOM 333 CE LYS A 34 -0.841 -3.401 -13.509 1.00 0.00 C ATOM 334 NZ LYS A 34 -1.860 -2.327 -13.364 1.00 0.00 N ATOM 0 H LYS A 34 1.052 -0.480 -9.602 1.00 0.00 H new ATOM 0 HA LYS A 34 2.076 -3.123 -9.430 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.198 -1.054 -11.643 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.743 -2.711 -11.815 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.302 -3.321 -11.031 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.070 -1.672 -11.494 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.837 -2.086 -13.765 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.273 -3.721 -13.309 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.833 -3.756 -14.540 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.117 -4.249 -12.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.761 -2.645 -13.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.997 -2.112 -12.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.536 -1.472 -13.860 1.00 0.00 H new ATOM 348 N LYS A 35 4.199 -0.586 -9.644 1.00 0.00 N ATOM 349 CA LYS A 35 5.575 -0.167 -9.408 1.00 0.00 C ATOM 350 C LYS A 35 6.063 -0.657 -8.048 1.00 0.00 C ATOM 351 O LYS A 35 7.164 -1.182 -7.937 1.00 0.00 O ATOM 352 CB LYS A 35 5.693 1.357 -9.483 1.00 0.00 C ATOM 353 CG LYS A 35 7.114 1.867 -9.302 1.00 0.00 C ATOM 354 CD LYS A 35 7.171 3.387 -9.271 1.00 0.00 C ATOM 355 CE LYS A 35 8.600 3.882 -9.119 1.00 0.00 C ATOM 356 NZ LYS A 35 8.678 5.367 -9.057 1.00 0.00 N ATOM 0 H LYS A 35 3.565 0.178 -9.879 1.00 0.00 H new ATOM 0 HA LYS A 35 6.199 -0.609 -10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.315 1.695 -10.448 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.056 1.801 -8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.527 1.469 -8.375 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.739 1.497 -10.115 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.740 3.788 -10.188 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.565 3.759 -8.445 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.035 3.459 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.198 3.523 -9.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 9.671 5.658 -8.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.288 5.772 -9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.130 5.710 -8.242 1.00 0.00 H new ATOM 370 N ILE A 36 5.239 -0.491 -7.021 1.00 0.00 N ATOM 371 CA ILE A 36 5.600 -0.939 -5.679 1.00 0.00 C ATOM 372 C ILE A 36 5.721 -2.463 -5.626 1.00 0.00 C ATOM 373 O ILE A 36 6.715 -3.000 -5.129 1.00 0.00 O ATOM 374 CB ILE A 36 4.571 -0.479 -4.624 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.374 1.036 -4.686 1.00 0.00 C ATOM 376 CG2 ILE A 36 5.020 -0.894 -3.228 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.232 1.530 -3.824 1.00 0.00 C ATOM 0 H ILE A 36 4.321 -0.052 -7.089 1.00 0.00 H new ATOM 0 HA ILE A 36 6.564 -0.487 -5.447 1.00 0.00 H new ATOM 0 HB ILE A 36 3.618 -0.960 -4.844 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.295 1.528 -4.373 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.192 1.329 -5.720 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.284 -0.562 -2.496 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.113 -1.979 -3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.985 -0.438 -3.005 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.149 2.613 -3.916 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.302 1.066 -4.151 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.422 1.267 -2.783 1.00 0.00 H new ATOM 389 N GLN A 37 4.710 -3.152 -6.153 1.00 0.00 N ATOM 390 CA GLN A 37 4.688 -4.604 -6.176 1.00 0.00 C ATOM 391 C GLN A 37 5.878 -5.168 -6.948 1.00 0.00 C ATOM 392 O GLN A 37 6.409 -6.218 -6.601 1.00 0.00 O ATOM 393 CB GLN A 37 3.372 -5.080 -6.788 1.00 0.00 C ATOM 394 CG GLN A 37 2.174 -4.877 -5.879 1.00 0.00 C ATOM 395 CD GLN A 37 0.872 -5.327 -6.509 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.457 -6.474 -6.352 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.217 -4.424 -7.219 1.00 0.00 N ATOM 0 H GLN A 37 3.889 -2.717 -6.573 1.00 0.00 H new ATOM 0 HA GLN A 37 4.765 -4.970 -5.152 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.202 -4.548 -7.724 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.457 -6.139 -7.034 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.331 -5.426 -4.951 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.099 -3.822 -5.616 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.598 -3.483 -7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.669 -4.668 -7.662 1.00 0.00 H new ATOM 406 N ASN A 38 6.304 -4.457 -7.980 1.00 0.00 N ATOM 407 CA ASN A 38 7.444 -4.874 -8.786 1.00 0.00 C ATOM 408 C ASN A 38 8.761 -4.530 -8.100 1.00 0.00 C ATOM 409 O ASN A 38 9.684 -5.343 -8.072 1.00 0.00 O ATOM 410 CB ASN A 38 7.402 -4.207 -10.163 1.00 0.00 C ATOM 411 CG ASN A 38 6.288 -4.730 -11.047 1.00 0.00 C ATOM 412 OD1 ASN A 38 5.849 -5.872 -10.917 1.00 0.00 O ATOM 413 ND2 ASN A 38 5.836 -3.893 -11.963 1.00 0.00 N ATOM 0 H ASN A 38 5.875 -3.582 -8.282 1.00 0.00 H new ATOM 0 HA ASN A 38 7.382 -5.956 -8.904 1.00 0.00 H new ATOM 0 HB2 ASN A 38 7.280 -3.131 -10.035 1.00 0.00 H new ATOM 0 HB3 ASN A 38 8.358 -4.362 -10.664 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.093 -4.185 -12.598 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.229 -2.955 -12.035 1.00 0.00 H new ATOM 420 N ASP A 39 8.835 -3.330 -7.534 1.00 0.00 N ATOM 421 CA ASP A 39 10.076 -2.825 -6.951 1.00 0.00 C ATOM 422 C ASP A 39 10.463 -3.628 -5.722 1.00 0.00 C ATOM 423 O ASP A 39 11.642 -3.881 -5.477 1.00 0.00 O ATOM 424 CB ASP A 39 9.921 -1.347 -6.576 1.00 0.00 C ATOM 425 CG ASP A 39 11.209 -0.736 -6.064 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.013 -0.258 -6.892 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.422 -0.724 -4.833 1.00 0.00 O ATOM 0 H ASP A 39 8.047 -2.686 -7.466 1.00 0.00 H new ATOM 0 HA ASP A 39 10.866 -2.927 -7.695 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.580 -0.789 -7.448 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.149 -1.249 -5.813 1.00 0.00 H new ATOM 432 N ALA A 40 9.463 -4.026 -4.954 1.00 0.00 N ATOM 433 CA ALA A 40 9.698 -4.781 -3.739 1.00 0.00 C ATOM 434 C ALA A 40 9.501 -6.274 -3.962 1.00 0.00 C ATOM 435 O ALA A 40 9.924 -7.087 -3.151 1.00 0.00 O ATOM 436 CB ALA A 40 8.795 -4.285 -2.619 1.00 0.00 C ATOM 0 H ALA A 40 8.480 -3.838 -5.152 1.00 0.00 H new ATOM 0 HA ALA A 40 10.736 -4.624 -3.447 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.985 -4.863 -1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.000 -3.232 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.752 -4.404 -2.913 1.00 0.00 H new ATOM 442 N GLY A 41 8.871 -6.629 -5.074 1.00 0.00 N ATOM 443 CA GLY A 41 8.545 -8.021 -5.331 1.00 0.00 C ATOM 444 C GLY A 41 7.469 -8.522 -4.390 1.00 0.00 C ATOM 445 O GLY A 41 7.589 -9.600 -3.807 1.00 0.00 O ATOM 0 H GLY A 41 8.579 -5.979 -5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.209 -8.133 -6.362 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.441 -8.632 -5.220 1.00 0.00 H new ATOM 449 N VAL A 42 6.412 -7.733 -4.249 1.00 0.00 N ATOM 450 CA VAL A 42 5.357 -8.017 -3.289 1.00 0.00 C ATOM 451 C VAL A 42 3.999 -8.075 -3.964 1.00 0.00 C ATOM 452 O VAL A 42 3.874 -7.837 -5.166 1.00 0.00 O ATOM 453 CB VAL A 42 5.281 -6.938 -2.184 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.593 -6.842 -1.427 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.892 -5.581 -2.771 1.00 0.00 C ATOM 0 H VAL A 42 6.263 -6.884 -4.794 1.00 0.00 H new ATOM 0 HA VAL A 42 5.604 -8.983 -2.848 1.00 0.00 H new ATOM 0 HB VAL A 42 4.505 -7.236 -1.478 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.513 -6.076 -0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.816 -7.803 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.393 -6.578 -2.118 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.845 -4.839 -1.973 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.636 -5.276 -3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.917 -5.659 -3.252 1.00 0.00 H new ATOM 465 N ARG A 43 2.993 -8.405 -3.178 1.00 0.00 N ATOM 466 CA ARG A 43 1.615 -8.276 -3.602 1.00 0.00 C ATOM 467 C ARG A 43 0.913 -7.262 -2.719 1.00 0.00 C ATOM 468 O ARG A 43 0.993 -7.341 -1.495 1.00 0.00 O ATOM 469 CB ARG A 43 0.888 -9.623 -3.504 1.00 0.00 C ATOM 470 CG ARG A 43 -0.588 -9.552 -3.879 1.00 0.00 C ATOM 471 CD ARG A 43 -0.758 -9.162 -5.339 1.00 0.00 C ATOM 472 NE ARG A 43 -2.145 -9.263 -5.795 1.00 0.00 N ATOM 473 CZ ARG A 43 -2.748 -8.349 -6.560 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.118 -7.229 -6.881 1.00 0.00 N ATOM 475 NH2 ARG A 43 -3.983 -8.562 -7.004 1.00 0.00 N ATOM 0 H ARG A 43 3.108 -8.768 -2.232 1.00 0.00 H new ATOM 0 HA ARG A 43 1.598 -7.945 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.385 -10.342 -4.155 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.977 -10.001 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.060 -10.518 -3.699 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.095 -8.826 -3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.407 -8.140 -5.480 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.129 -9.803 -5.957 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.684 -10.081 -5.511 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.170 -7.063 -6.544 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.581 -6.533 -7.465 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.471 -9.424 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.443 -7.863 -7.588 1.00 0.00 H new ATOM 489 N ILE A 44 0.254 -6.301 -3.338 1.00 0.00 N ATOM 490 CA ILE A 44 -0.552 -5.347 -2.604 1.00 0.00 C ATOM 491 C ILE A 44 -2.017 -5.556 -2.956 1.00 0.00 C ATOM 492 O ILE A 44 -2.447 -5.272 -4.075 1.00 0.00 O ATOM 493 CB ILE A 44 -0.144 -3.890 -2.916 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.319 -3.644 -2.528 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.059 -2.909 -2.192 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.848 -2.312 -3.007 1.00 0.00 C ATOM 0 H ILE A 44 0.262 -6.161 -4.348 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.390 -5.514 -1.539 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.248 -3.729 -3.989 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.414 -3.696 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.936 -4.442 -2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.755 -1.888 -2.425 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.088 -3.064 -2.516 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -0.989 -3.072 -1.117 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.888 -2.201 -2.699 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.784 -2.265 -4.094 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.254 -1.507 -2.574 1.00 0.00 H new ATOM 508 N GLN A 45 -2.768 -6.083 -2.011 1.00 0.00 N ATOM 509 CA GLN A 45 -4.182 -6.333 -2.210 1.00 0.00 C ATOM 510 C GLN A 45 -4.974 -5.597 -1.142 1.00 0.00 C ATOM 511 O GLN A 45 -4.660 -5.692 0.038 1.00 0.00 O ATOM 512 CB GLN A 45 -4.454 -7.839 -2.159 1.00 0.00 C ATOM 513 CG GLN A 45 -5.892 -8.222 -2.466 1.00 0.00 C ATOM 514 CD GLN A 45 -6.095 -9.725 -2.491 1.00 0.00 C ATOM 515 OE1 GLN A 45 -5.402 -10.467 -1.795 1.00 0.00 O ATOM 516 NE2 GLN A 45 -7.045 -10.183 -3.292 1.00 0.00 N ATOM 0 H GLN A 45 -2.420 -6.349 -1.090 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.492 -5.967 -3.189 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.797 -8.340 -2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.194 -8.211 -1.168 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.551 -7.781 -1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.179 -7.803 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.597 -9.533 -3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -7.225 -11.185 -3.349 1.00 0.00 H new ATOM 525 N PHE A 46 -5.980 -4.848 -1.549 1.00 0.00 N ATOM 526 CA PHE A 46 -6.725 -4.023 -0.612 1.00 0.00 C ATOM 527 C PHE A 46 -7.830 -4.815 0.070 1.00 0.00 C ATOM 528 O PHE A 46 -8.687 -5.408 -0.588 1.00 0.00 O ATOM 529 CB PHE A 46 -7.298 -2.790 -1.312 1.00 0.00 C ATOM 530 CG PHE A 46 -6.277 -1.712 -1.531 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.335 -1.823 -2.536 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.258 -0.589 -0.721 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.391 -0.835 -2.730 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.318 0.403 -0.912 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.384 0.282 -1.918 1.00 0.00 C ATOM 0 H PHE A 46 -6.301 -4.792 -2.516 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.030 -3.690 0.159 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.717 -3.087 -2.274 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.119 -2.390 -0.717 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.338 -2.692 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.987 -0.488 0.069 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.658 -0.935 -3.517 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.314 1.274 -0.273 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.649 1.058 -2.071 1.00 0.00 H new ATOM 545 N LYS A 47 -7.783 -4.822 1.393 1.00 0.00 N ATOM 546 CA LYS A 47 -8.788 -5.483 2.205 1.00 0.00 C ATOM 547 C LYS A 47 -10.129 -4.779 2.074 1.00 0.00 C ATOM 548 O LYS A 47 -10.195 -3.555 1.947 1.00 0.00 O ATOM 549 CB LYS A 47 -8.368 -5.472 3.678 1.00 0.00 C ATOM 550 CG LYS A 47 -7.926 -6.820 4.230 1.00 0.00 C ATOM 551 CD LYS A 47 -7.718 -6.737 5.735 1.00 0.00 C ATOM 552 CE LYS A 47 -7.517 -8.105 6.372 1.00 0.00 C ATOM 553 NZ LYS A 47 -6.256 -8.757 5.936 1.00 0.00 N ATOM 0 H LYS A 47 -7.046 -4.369 1.933 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.882 -6.511 1.854 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.552 -4.760 3.802 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.203 -5.107 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.676 -7.577 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.001 -7.132 3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.851 -6.111 5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -8.580 -6.250 6.191 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.511 -7.999 7.457 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.360 -8.747 6.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.037 -9.550 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.367 -9.113 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.480 -8.066 5.965 1.00 0.00 H new ATOM 650 N GLU A 55 -9.423 4.982 6.560 1.00 0.00 N ATOM 651 CA GLU A 55 -8.212 4.334 6.104 1.00 0.00 C ATOM 652 C GLU A 55 -8.498 2.862 5.821 1.00 0.00 C ATOM 653 O GLU A 55 -9.100 2.159 6.641 1.00 0.00 O ATOM 654 CB GLU A 55 -7.086 4.464 7.138 1.00 0.00 C ATOM 655 CG GLU A 55 -6.793 5.897 7.562 1.00 0.00 C ATOM 656 CD GLU A 55 -7.482 6.285 8.857 1.00 0.00 C ATOM 657 OE1 GLU A 55 -8.612 5.820 9.105 1.00 0.00 O ATOM 658 OE2 GLU A 55 -6.891 7.069 9.634 1.00 0.00 O ATOM 0 HA GLU A 55 -7.882 4.826 5.189 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.349 3.882 8.021 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.177 4.025 6.726 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.717 6.023 7.678 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.110 6.576 6.771 1.00 0.00 H new ATOM 665 N LYS A 56 -8.086 2.420 4.646 1.00 0.00 N ATOM 666 CA LYS A 56 -8.230 1.034 4.235 1.00 0.00 C ATOM 667 C LYS A 56 -7.086 0.207 4.784 1.00 0.00 C ATOM 668 O LYS A 56 -6.209 0.726 5.463 1.00 0.00 O ATOM 669 CB LYS A 56 -8.232 0.922 2.711 1.00 0.00 C ATOM 670 CG LYS A 56 -9.450 1.532 2.041 1.00 0.00 C ATOM 671 CD LYS A 56 -9.570 1.075 0.596 1.00 0.00 C ATOM 672 CE LYS A 56 -9.738 -0.439 0.507 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.871 -0.936 1.337 1.00 0.00 N ATOM 0 H LYS A 56 -7.640 3.014 3.947 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.177 0.662 4.626 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.337 1.407 2.322 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.170 -0.131 2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.349 1.251 2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.382 2.619 2.077 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.422 1.566 0.126 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.682 1.378 0.041 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.901 -0.723 -0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.816 -0.923 0.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.933 -1.971 1.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.713 -0.675 2.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.759 -0.509 1.004 1.00 0.00 H new ATOM 687 N ILE A 57 -7.104 -1.082 4.510 1.00 0.00 N ATOM 688 CA ILE A 57 -5.990 -1.935 4.874 1.00 0.00 C ATOM 689 C ILE A 57 -5.353 -2.534 3.628 1.00 0.00 C ATOM 690 O ILE A 57 -5.986 -3.308 2.905 1.00 0.00 O ATOM 691 CB ILE A 57 -6.406 -3.070 5.827 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.036 -2.504 7.104 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.207 -3.943 6.164 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.096 -1.639 7.922 1.00 0.00 C ATOM 0 H ILE A 57 -7.873 -1.560 4.039 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.270 -1.305 5.397 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.153 -3.685 5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.913 -1.916 6.835 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.384 -3.331 7.723 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.516 -4.741 6.839 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.804 -4.377 5.249 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.440 -3.337 6.646 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.615 -1.276 8.809 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.230 -2.228 8.224 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.767 -0.791 7.322 1.00 0.00 H new ATOM 706 N ALA A 58 -4.120 -2.145 3.368 1.00 0.00 N ATOM 707 CA ALA A 58 -3.341 -2.718 2.291 1.00 0.00 C ATOM 708 C ALA A 58 -2.719 -4.019 2.770 1.00 0.00 C ATOM 709 O ALA A 58 -2.126 -4.062 3.846 1.00 0.00 O ATOM 710 CB ALA A 58 -2.260 -1.740 1.848 1.00 0.00 C ATOM 0 H ALA A 58 -3.631 -1.423 3.898 1.00 0.00 H new ATOM 0 HA ALA A 58 -3.987 -2.920 1.436 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.680 -2.181 1.037 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.724 -0.817 1.501 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.601 -1.521 2.688 1.00 0.00 H new ATOM 716 N HIS A 59 -2.864 -5.083 2.000 1.00 0.00 N ATOM 717 CA HIS A 59 -2.336 -6.363 2.408 1.00 0.00 C ATOM 718 C HIS A 59 -1.078 -6.645 1.609 1.00 0.00 C ATOM 719 O HIS A 59 -1.145 -7.029 0.441 1.00 0.00 O ATOM 720 CB HIS A 59 -3.388 -7.460 2.193 1.00 0.00 C ATOM 721 CG HIS A 59 -3.150 -8.713 2.981 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.853 -9.876 2.768 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.315 -8.967 4.014 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.464 -10.787 3.638 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.530 -10.263 4.408 1.00 0.00 N ATOM 0 H HIS A 59 -3.339 -5.082 1.097 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.088 -6.348 3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.368 -7.062 2.455 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.419 -7.713 1.133 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.608 -8.276 4.449 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.846 -11.795 3.708 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -2.048 -10.742 5.169 1.00 0.00 H new ATOM 734 N ILE A 60 0.062 -6.432 2.242 1.00 0.00 N ATOM 735 CA ILE A 60 1.344 -6.665 1.606 1.00 0.00 C ATOM 736 C ILE A 60 1.738 -8.103 1.845 1.00 0.00 C ATOM 737 O ILE A 60 1.655 -8.580 2.971 1.00 0.00 O ATOM 738 CB ILE A 60 2.438 -5.743 2.176 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.981 -4.286 2.147 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.733 -5.914 1.393 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.940 -3.344 2.842 1.00 0.00 C ATOM 0 H ILE A 60 0.124 -6.096 3.203 1.00 0.00 H new ATOM 0 HA ILE A 60 1.248 -6.453 0.541 1.00 0.00 H new ATOM 0 HB ILE A 60 2.621 -6.022 3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.860 -3.971 1.111 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.002 -4.210 2.619 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.498 -5.256 1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.067 -6.949 1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.562 -5.659 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.555 -2.326 2.785 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.042 -3.635 3.887 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.914 -3.392 2.355 1.00 0.00 H new ATOM 753 N MET A 61 2.160 -8.795 0.803 1.00 0.00 N ATOM 754 CA MET A 61 2.364 -10.227 0.904 1.00 0.00 C ATOM 755 C MET A 61 3.566 -10.681 0.101 1.00 0.00 C ATOM 756 O MET A 61 4.027 -9.988 -0.811 1.00 0.00 O ATOM 757 CB MET A 61 1.110 -10.988 0.467 1.00 0.00 C ATOM 758 CG MET A 61 -0.031 -10.887 1.468 1.00 0.00 C ATOM 759 SD MET A 61 -1.497 -11.807 0.969 1.00 0.00 S ATOM 760 CE MET A 61 -1.925 -10.937 -0.534 1.00 0.00 C ATOM 0 H MET A 61 2.366 -8.394 -0.112 1.00 0.00 H new ATOM 0 HA MET A 61 2.561 -10.453 1.952 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.775 -10.602 -0.496 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.363 -12.038 0.319 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.310 -11.256 2.436 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.296 -9.838 1.602 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.965 -11.140 -0.788 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.791 -9.866 -0.385 1.00 0.00 H new ATOM 0 HE3 MET A 61 -1.280 -11.274 -1.346 1.00 0.00 H new ATOM 770 N GLY A 62 4.053 -11.852 0.461 1.00 0.00 N ATOM 771 CA GLY A 62 5.252 -12.394 -0.122 1.00 0.00 C ATOM 772 C GLY A 62 6.182 -12.872 0.966 1.00 0.00 C ATOM 773 O GLY A 62 5.815 -13.745 1.754 1.00 0.00 O ATOM 0 H GLY A 62 3.624 -12.451 1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.002 -13.220 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.747 -11.635 -0.728 1.00 0.00 H new ATOM 777 N PRO A 63 7.387 -12.311 1.053 1.00 0.00 N ATOM 778 CA PRO A 63 8.299 -12.576 2.155 1.00 0.00 C ATOM 779 C PRO A 63 7.944 -11.711 3.363 1.00 0.00 C ATOM 780 O PRO A 63 7.744 -10.501 3.232 1.00 0.00 O ATOM 781 CB PRO A 63 9.674 -12.177 1.587 1.00 0.00 C ATOM 782 CG PRO A 63 9.427 -11.781 0.163 1.00 0.00 C ATOM 783 CD PRO A 63 7.984 -11.385 0.093 1.00 0.00 C ATOM 0 HA PRO A 63 8.265 -13.610 2.499 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.107 -11.352 2.153 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.378 -13.007 1.646 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.074 -10.954 -0.131 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.639 -12.608 -0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.829 -10.344 0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.572 -11.508 -0.908 1.00 0.00 H new ATOM 791 N PRO A 64 7.842 -12.329 4.555 1.00 0.00 N ATOM 792 CA PRO A 64 7.440 -11.637 5.792 1.00 0.00 C ATOM 793 C PRO A 64 8.345 -10.453 6.131 1.00 0.00 C ATOM 794 O PRO A 64 7.909 -9.488 6.758 1.00 0.00 O ATOM 795 CB PRO A 64 7.544 -12.723 6.869 1.00 0.00 C ATOM 796 CG PRO A 64 7.449 -14.011 6.126 1.00 0.00 C ATOM 797 CD PRO A 64 8.093 -13.762 4.791 1.00 0.00 C ATOM 0 HA PRO A 64 6.443 -11.206 5.701 1.00 0.00 H new ATOM 0 HB2 PRO A 64 8.485 -12.650 7.414 1.00 0.00 H new ATOM 0 HB3 PRO A 64 6.743 -12.630 7.602 1.00 0.00 H new ATOM 0 HG2 PRO A 64 7.959 -14.811 6.663 1.00 0.00 H new ATOM 0 HG3 PRO A 64 6.410 -14.318 6.008 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.160 -13.985 4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 64 7.652 -14.382 4.010 1.00 0.00 H new ATOM 805 N ASP A 65 9.603 -10.536 5.716 1.00 0.00 N ATOM 806 CA ASP A 65 10.555 -9.450 5.925 1.00 0.00 C ATOM 807 C ASP A 65 10.366 -8.378 4.862 1.00 0.00 C ATOM 808 O ASP A 65 10.421 -7.183 5.142 1.00 0.00 O ATOM 809 CB ASP A 65 11.988 -9.978 5.866 1.00 0.00 C ATOM 810 CG ASP A 65 12.234 -11.107 6.842 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.578 -10.829 8.007 1.00 0.00 O ATOM 812 OD2 ASP A 65 12.074 -12.282 6.446 1.00 0.00 O ATOM 0 H ASP A 65 9.989 -11.346 5.231 1.00 0.00 H new ATOM 0 HA ASP A 65 10.375 -9.019 6.910 1.00 0.00 H new ATOM 0 HB2 ASP A 65 12.202 -10.324 4.855 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.680 -9.163 6.077 1.00 0.00 H new ATOM 817 N ARG A 66 10.127 -8.832 3.641 1.00 0.00 N ATOM 818 CA ARG A 66 9.904 -7.948 2.502 1.00 0.00 C ATOM 819 C ARG A 66 8.687 -7.065 2.733 1.00 0.00 C ATOM 820 O ARG A 66 8.662 -5.904 2.322 1.00 0.00 O ATOM 821 CB ARG A 66 9.714 -8.789 1.247 1.00 0.00 C ATOM 822 CG ARG A 66 9.409 -7.996 -0.005 1.00 0.00 C ATOM 823 CD ARG A 66 10.499 -6.982 -0.283 1.00 0.00 C ATOM 824 NE ARG A 66 11.804 -7.620 -0.465 1.00 0.00 N ATOM 825 CZ ARG A 66 12.766 -7.149 -1.257 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.583 -6.036 -1.956 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.917 -7.798 -1.361 1.00 0.00 N ATOM 0 H ARG A 66 10.082 -9.824 3.409 1.00 0.00 H new ATOM 0 HA ARG A 66 10.771 -7.299 2.380 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.617 -9.375 1.078 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.903 -9.496 1.419 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.312 -8.673 -0.854 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.452 -7.486 0.107 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.246 -6.412 -1.177 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.554 -6.272 0.542 1.00 0.00 H new ATOM 0 HE ARG A 66 11.989 -8.482 0.048 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.699 -5.532 -1.890 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.327 -5.685 -2.559 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.067 -8.659 -0.834 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.653 -7.437 -1.968 1.00 0.00 H new ATOM 841 N CYS A 67 7.687 -7.629 3.395 1.00 0.00 N ATOM 842 CA CYS A 67 6.472 -6.901 3.729 1.00 0.00 C ATOM 843 C CYS A 67 6.796 -5.647 4.533 1.00 0.00 C ATOM 844 O CYS A 67 6.142 -4.624 4.378 1.00 0.00 O ATOM 845 CB CYS A 67 5.518 -7.802 4.514 1.00 0.00 C ATOM 846 SG CYS A 67 5.020 -9.296 3.626 1.00 0.00 S ATOM 0 H CYS A 67 7.695 -8.598 3.714 1.00 0.00 H new ATOM 0 HA CYS A 67 5.988 -6.596 2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 67 5.995 -8.090 5.451 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.626 -7.231 4.773 1.00 0.00 H new ATOM 0 HG CYS A 67 6.075 -9.990 3.319 1.00 0.00 H new ATOM 852 N GLU A 68 7.830 -5.724 5.365 1.00 0.00 N ATOM 853 CA GLU A 68 8.232 -4.593 6.198 1.00 0.00 C ATOM 854 C GLU A 68 8.828 -3.471 5.351 1.00 0.00 C ATOM 855 O GLU A 68 8.519 -2.294 5.550 1.00 0.00 O ATOM 856 CB GLU A 68 9.247 -5.043 7.247 1.00 0.00 C ATOM 857 CG GLU A 68 8.711 -6.111 8.180 1.00 0.00 C ATOM 858 CD GLU A 68 9.715 -6.518 9.237 1.00 0.00 C ATOM 859 OE1 GLU A 68 9.942 -5.733 10.178 1.00 0.00 O ATOM 860 OE2 GLU A 68 10.276 -7.628 9.135 1.00 0.00 O ATOM 0 H GLU A 68 8.406 -6.558 5.481 1.00 0.00 H new ATOM 0 HA GLU A 68 7.342 -4.212 6.698 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.136 -5.423 6.743 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.559 -4.180 7.835 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.807 -5.744 8.665 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.427 -6.987 7.598 1.00 0.00 H new ATOM 867 N HIS A 69 9.677 -3.835 4.400 1.00 0.00 N ATOM 868 CA HIS A 69 10.297 -2.847 3.526 1.00 0.00 C ATOM 869 C HIS A 69 9.249 -2.246 2.594 1.00 0.00 C ATOM 870 O HIS A 69 9.251 -1.044 2.329 1.00 0.00 O ATOM 871 CB HIS A 69 11.435 -3.467 2.710 1.00 0.00 C ATOM 872 CG HIS A 69 12.261 -2.448 1.980 1.00 0.00 C ATOM 873 ND1 HIS A 69 13.506 -2.050 2.403 1.00 0.00 N ATOM 874 CD2 HIS A 69 12.007 -1.744 0.852 1.00 0.00 C ATOM 875 CE1 HIS A 69 13.980 -1.141 1.572 1.00 0.00 C ATOM 876 NE2 HIS A 69 13.089 -0.936 0.620 1.00 0.00 N ATOM 0 H HIS A 69 9.951 -4.800 4.214 1.00 0.00 H new ATOM 0 HA HIS A 69 10.720 -2.058 4.149 1.00 0.00 H new ATOM 0 HB2 HIS A 69 12.081 -4.040 3.376 1.00 0.00 H new ATOM 0 HB3 HIS A 69 11.016 -4.170 1.990 1.00 0.00 H new ATOM 0 HD2 HIS A 69 11.115 -1.808 0.246 1.00 0.00 H new ATOM 0 HE1 HIS A 69 14.937 -0.647 1.657 1.00 0.00 H new ATOM 0 HE2 HIS A 69 13.189 -0.285 -0.159 1.00 0.00 H new ATOM 885 N ALA A 70 8.353 -3.093 2.107 1.00 0.00 N ATOM 886 CA ALA A 70 7.270 -2.648 1.239 1.00 0.00 C ATOM 887 C ALA A 70 6.291 -1.775 2.015 1.00 0.00 C ATOM 888 O ALA A 70 5.682 -0.858 1.459 1.00 0.00 O ATOM 889 CB ALA A 70 6.558 -3.841 0.626 1.00 0.00 C ATOM 0 H ALA A 70 8.354 -4.095 2.298 1.00 0.00 H new ATOM 0 HA ALA A 70 7.694 -2.051 0.432 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.752 -3.492 -0.019 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.266 -4.425 0.038 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.144 -4.464 1.419 1.00 0.00 H new ATOM 895 N ALA A 71 6.164 -2.062 3.309 1.00 0.00 N ATOM 896 CA ALA A 71 5.353 -1.258 4.204 1.00 0.00 C ATOM 897 C ALA A 71 5.867 0.164 4.204 1.00 0.00 C ATOM 898 O ALA A 71 5.091 1.114 4.175 1.00 0.00 O ATOM 899 CB ALA A 71 5.388 -1.820 5.618 1.00 0.00 C ATOM 0 H ALA A 71 6.620 -2.855 3.759 1.00 0.00 H new ATOM 0 HA ALA A 71 4.321 -1.277 3.854 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.773 -1.201 6.271 1.00 0.00 H new ATOM 0 HB2 ALA A 71 5.001 -2.839 5.614 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.415 -1.823 5.983 1.00 0.00 H new ATOM 905 N ARG A 72 7.193 0.299 4.214 1.00 0.00 N ATOM 906 CA ARG A 72 7.806 1.612 4.209 1.00 0.00 C ATOM 907 C ARG A 72 7.511 2.346 2.904 1.00 0.00 C ATOM 908 O ARG A 72 7.210 3.532 2.922 1.00 0.00 O ATOM 909 CB ARG A 72 9.318 1.551 4.427 1.00 0.00 C ATOM 910 CG ARG A 72 9.932 2.941 4.489 1.00 0.00 C ATOM 911 CD ARG A 72 11.448 2.924 4.524 1.00 0.00 C ATOM 912 NE ARG A 72 11.975 4.240 4.170 1.00 0.00 N ATOM 913 CZ ARG A 72 12.743 4.988 4.960 1.00 0.00 C ATOM 914 NH1 ARG A 72 13.165 4.524 6.130 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.098 6.203 4.560 1.00 0.00 N ATOM 0 H ARG A 72 7.851 -0.480 4.225 1.00 0.00 H new ATOM 0 HA ARG A 72 7.367 2.159 5.043 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.531 1.017 5.353 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.780 0.984 3.619 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.602 3.516 3.624 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.560 3.456 5.375 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.793 2.641 5.519 1.00 0.00 H new ATOM 0 HD3 ARG A 72 11.827 2.174 3.830 1.00 0.00 H new ATOM 0 HE ARG A 72 11.737 4.613 3.251 1.00 0.00 H new ATOM 0 HH11 ARG A 72 12.901 3.586 6.432 1.00 0.00 H new ATOM 0 HH12 ARG A 72 13.753 5.105 6.727 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.783 6.555 3.656 1.00 0.00 H new ATOM 0 HH22 ARG A 72 13.686 6.785 5.157 1.00 0.00 H new ATOM 929 N ILE A 73 7.596 1.639 1.779 1.00 0.00 N ATOM 930 CA ILE A 73 7.342 2.252 0.474 1.00 0.00 C ATOM 931 C ILE A 73 5.968 2.917 0.457 1.00 0.00 C ATOM 932 O ILE A 73 5.828 4.092 0.101 1.00 0.00 O ATOM 933 CB ILE A 73 7.406 1.220 -0.678 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.766 0.515 -0.705 1.00 0.00 C ATOM 935 CG2 ILE A 73 7.133 1.901 -2.016 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.893 -0.530 -1.800 1.00 0.00 C ATOM 0 H ILE A 73 7.837 0.649 1.743 1.00 0.00 H new ATOM 0 HA ILE A 73 8.125 2.994 0.319 1.00 0.00 H new ATOM 0 HB ILE A 73 6.637 0.468 -0.505 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.549 1.262 -0.836 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.937 0.039 0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 73 7.181 1.163 -2.817 1.00 0.00 H new ATOM 0 HG22 ILE A 73 6.141 2.353 -1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.881 2.674 -2.190 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.882 -0.985 -1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 73 8.133 -1.299 -1.659 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.755 -0.057 -2.772 1.00 0.00 H new ATOM 948 N ILE A 74 4.969 2.153 0.873 1.00 0.00 N ATOM 949 CA ILE A 74 3.592 2.619 0.883 1.00 0.00 C ATOM 950 C ILE A 74 3.381 3.693 1.950 1.00 0.00 C ATOM 951 O ILE A 74 2.867 4.772 1.661 1.00 0.00 O ATOM 952 CB ILE A 74 2.621 1.443 1.125 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.836 0.361 0.066 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.175 1.929 1.113 1.00 0.00 C ATOM 955 CD1 ILE A 74 2.179 -0.956 0.411 1.00 0.00 C ATOM 0 H ILE A 74 5.089 1.198 1.211 1.00 0.00 H new ATOM 0 HA ILE A 74 3.384 3.056 -0.094 1.00 0.00 H new ATOM 0 HB ILE A 74 2.825 1.016 2.107 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.445 0.714 -0.888 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.906 0.201 -0.067 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.506 1.086 1.285 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.034 2.671 1.899 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.950 2.379 0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 74 2.372 -1.678 -0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.587 -1.331 1.349 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.104 -0.810 0.516 1.00 0.00 H new ATOM 967 N ASN A 75 3.803 3.399 3.175 1.00 0.00 N ATOM 968 CA ASN A 75 3.597 4.305 4.307 1.00 0.00 C ATOM 969 C ASN A 75 4.317 5.642 4.106 1.00 0.00 C ATOM 970 O ASN A 75 3.761 6.700 4.396 1.00 0.00 O ATOM 971 CB ASN A 75 4.064 3.635 5.601 1.00 0.00 C ATOM 972 CG ASN A 75 4.035 4.569 6.801 1.00 0.00 C ATOM 973 OD1 ASN A 75 3.135 5.402 6.938 1.00 0.00 O ATOM 974 ND2 ASN A 75 5.032 4.451 7.667 1.00 0.00 N ATOM 0 H ASN A 75 4.293 2.537 3.413 1.00 0.00 H new ATOM 0 HA ASN A 75 2.530 4.519 4.375 1.00 0.00 H new ATOM 0 HB2 ASN A 75 3.431 2.772 5.805 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.079 3.261 5.464 1.00 0.00 H new ATOM 0 HD21 ASN A 75 5.074 5.062 8.483 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.757 3.749 7.518 1.00 0.00 H new ATOM 981 N ASP A 76 5.540 5.594 3.591 1.00 0.00 N ATOM 982 CA ASP A 76 6.312 6.810 3.342 1.00 0.00 C ATOM 983 C ASP A 76 5.627 7.660 2.282 1.00 0.00 C ATOM 984 O ASP A 76 5.644 8.891 2.347 1.00 0.00 O ATOM 985 CB ASP A 76 7.742 6.483 2.902 1.00 0.00 C ATOM 986 CG ASP A 76 8.544 7.727 2.586 1.00 0.00 C ATOM 987 OD1 ASP A 76 8.735 8.560 3.492 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.992 7.874 1.429 1.00 0.00 O ATOM 0 H ASP A 76 6.019 4.730 3.338 1.00 0.00 H new ATOM 0 HA ASP A 76 6.363 7.369 4.276 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.243 5.921 3.690 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.711 5.840 2.022 1.00 0.00 H new ATOM 993 N LEU A 77 5.020 6.996 1.306 1.00 0.00 N ATOM 994 CA LEU A 77 4.214 7.686 0.312 1.00 0.00 C ATOM 995 C LEU A 77 3.016 8.336 0.997 1.00 0.00 C ATOM 996 O LEU A 77 2.736 9.514 0.794 1.00 0.00 O ATOM 997 CB LEU A 77 3.740 6.707 -0.770 1.00 0.00 C ATOM 998 CG LEU A 77 2.896 7.319 -1.892 1.00 0.00 C ATOM 999 CD1 LEU A 77 3.715 8.322 -2.689 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.349 6.227 -2.798 1.00 0.00 C ATOM 0 H LEU A 77 5.071 5.985 1.183 1.00 0.00 H new ATOM 0 HA LEU A 77 4.819 8.456 -0.167 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.615 6.234 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.159 5.918 -0.292 1.00 0.00 H new ATOM 0 HG LEU A 77 2.054 7.847 -1.445 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.099 8.747 -3.482 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.057 9.119 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.577 7.820 -3.129 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.751 6.677 -3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.177 5.671 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.726 5.548 -2.215 1.00 0.00 H new ATOM 1012 N LEU A 78 2.346 7.555 1.839 1.00 0.00 N ATOM 1013 CA LEU A 78 1.164 8.014 2.566 1.00 0.00 C ATOM 1014 C LEU A 78 1.469 9.238 3.418 1.00 0.00 C ATOM 1015 O LEU A 78 0.722 10.212 3.402 1.00 0.00 O ATOM 1016 CB LEU A 78 0.626 6.904 3.468 1.00 0.00 C ATOM 1017 CG LEU A 78 0.246 5.609 2.757 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.308 4.599 3.749 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.754 5.892 1.655 1.00 0.00 C ATOM 0 H LEU A 78 2.605 6.589 2.037 1.00 0.00 H new ATOM 0 HA LEU A 78 0.415 8.284 1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.378 6.677 4.223 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -0.251 7.280 3.995 1.00 0.00 H new ATOM 0 HG LEU A 78 1.141 5.180 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.574 3.681 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.447 4.379 4.504 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.195 5.011 4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.018 4.960 1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.651 6.340 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.314 6.580 0.933 1.00 0.00 H new