USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 470 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 40 GLN : amide:sc= 0.85 K(o=2,f=-1.6) USER MOD Set 1.2: A 43 ASN : amide:sc= 1.11 K(o=2,f=-1.1) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= -2.73! C(o=-8.6!,f=-4.7!) USER MOD Set 2.2: A 55 GLN :FLIP amide:sc= -1.93! C(o=-7.2!,f=-4.7!) USER MOD Set 3.1: A 21 ASN : amide:sc= -0.182 K(o=-0.21,f=-4.3!) USER MOD Set 3.2: A 52 ASN :FLIP amide:sc= -0.0322 F(o=-2.5!,f=-0.21) USER MOD Single : A 1 VAL N :NH3+ 177:sc= -0.345 (180deg=-0.349) USER MOD Single : A 3 ASN : amide:sc=-0.00464 X(o=-0.0046,f=-0.3) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0.63 K(o=0.63,f=-0.0055) USER MOD Single : A 7 LYS NZ :NH3+ -142:sc= 1.18 (180deg=0.303) USER MOD Single : A 9 MET CE :methyl -169:sc= -2.08 (180deg=-2.3) USER MOD Single : A 11 ASN : amide:sc= 1.05 K(o=1,f=-0.42) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.454 K(o=0.45,f=-2.9!) USER MOD Single : A 24 ASN : amide:sc= -0.0317 X(o=-0.032,f=-0.028) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= 1.75 (180deg=1.38) USER MOD Single : A 33 SER OG : rot 81:sc= 1.25 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -89:sc= 0.883 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 165:sc= 1.02 (180deg=0.836) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.717 -9.157 -18.605 1.00 0.00 N ATOM 2 CA VAL A 1 5.744 -8.116 -17.536 1.00 0.00 C ATOM 3 C VAL A 1 4.600 -8.368 -16.549 1.00 0.00 C ATOM 4 O VAL A 1 4.777 -8.224 -15.338 1.00 0.00 O ATOM 5 CB VAL A 1 5.632 -6.712 -18.173 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.291 -6.544 -18.909 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.748 -5.638 -17.078 1.00 0.00 C ATOM 0 H1 VAL A 1 6.462 -8.957 -19.303 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.881 -10.093 -18.182 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.790 -9.147 -19.076 1.00 0.00 H new ATOM 0 HA VAL A 1 6.687 -8.168 -16.991 1.00 0.00 H new ATOM 0 HB VAL A 1 6.441 -6.599 -18.895 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.239 -5.547 -19.347 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.213 -7.292 -19.698 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.470 -6.673 -18.204 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.669 -4.649 -17.529 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.946 -5.771 -16.352 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.711 -5.732 -16.577 1.00 0.00 H new ATOM 17 N ASP A 2 3.432 -8.747 -17.078 1.00 0.00 N ATOM 18 CA ASP A 2 2.261 -9.024 -16.241 1.00 0.00 C ATOM 19 C ASP A 2 2.543 -10.177 -15.274 1.00 0.00 C ATOM 20 O ASP A 2 2.080 -10.165 -14.130 1.00 0.00 O ATOM 21 CB ASP A 2 1.059 -9.383 -17.128 1.00 0.00 C ATOM 22 CG ASP A 2 0.698 -8.205 -18.039 1.00 0.00 C ATOM 23 OD1 ASP A 2 0.282 -7.182 -17.518 1.00 0.00 O ATOM 24 OD2 ASP A 2 0.838 -8.345 -19.244 1.00 0.00 O ATOM 0 H ASP A 2 3.273 -8.869 -18.078 1.00 0.00 H new ATOM 0 HA ASP A 2 2.036 -8.129 -15.661 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.293 -10.260 -17.732 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.204 -9.645 -16.505 1.00 0.00 H new ATOM 29 N ASN A 3 3.296 -11.172 -15.757 1.00 0.00 N ATOM 30 CA ASN A 3 3.640 -12.352 -14.956 1.00 0.00 C ATOM 31 C ASN A 3 4.358 -11.969 -13.658 1.00 0.00 C ATOM 32 O ASN A 3 4.138 -12.601 -12.623 1.00 0.00 O ATOM 33 CB ASN A 3 4.537 -13.296 -15.775 1.00 0.00 C ATOM 34 CG ASN A 3 3.809 -13.780 -17.032 1.00 0.00 C ATOM 35 OD1 ASN A 3 2.635 -14.147 -16.975 1.00 0.00 O ATOM 36 ND2 ASN A 3 4.443 -13.804 -18.172 1.00 0.00 N ATOM 0 H ASN A 3 3.680 -11.183 -16.702 1.00 0.00 H new ATOM 0 HA ASN A 3 2.709 -12.854 -14.693 1.00 0.00 H new ATOM 0 HB2 ASN A 3 5.455 -12.780 -16.056 1.00 0.00 H new ATOM 0 HB3 ASN A 3 4.826 -14.151 -15.164 1.00 0.00 H new ATOM 0 HD21 ASN A 3 3.966 -14.126 -19.014 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.416 -13.500 -18.221 1.00 0.00 H new ATOM 43 N LYS A 4 5.219 -10.944 -13.721 1.00 0.00 N ATOM 44 CA LYS A 4 5.972 -10.495 -12.540 1.00 0.00 C ATOM 45 C LYS A 4 5.261 -9.348 -11.811 1.00 0.00 C ATOM 46 O LYS A 4 5.631 -9.008 -10.686 1.00 0.00 O ATOM 47 CB LYS A 4 7.388 -10.048 -12.946 1.00 0.00 C ATOM 48 CG LYS A 4 7.319 -8.879 -13.943 1.00 0.00 C ATOM 49 CD LYS A 4 8.724 -8.294 -14.179 1.00 0.00 C ATOM 50 CE LYS A 4 8.688 -6.775 -13.973 1.00 0.00 C ATOM 51 NZ LYS A 4 10.040 -6.206 -14.238 1.00 0.00 N ATOM 0 H LYS A 4 5.411 -10.413 -14.570 1.00 0.00 H new ATOM 0 HA LYS A 4 6.036 -11.342 -11.857 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.948 -9.746 -12.061 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.925 -10.884 -13.394 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.897 -9.222 -14.888 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.655 -8.104 -13.560 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.438 -8.748 -13.492 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.061 -8.527 -15.189 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.954 -6.324 -14.641 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.377 -6.543 -12.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.016 -5.176 -14.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.729 -6.628 -13.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.319 -6.416 -15.217 1.00 0.00 H new ATOM 65 N PHE A 5 4.262 -8.744 -12.463 1.00 0.00 N ATOM 66 CA PHE A 5 3.529 -7.619 -11.869 1.00 0.00 C ATOM 67 C PHE A 5 2.483 -8.101 -10.852 1.00 0.00 C ATOM 68 O PHE A 5 2.525 -7.716 -9.679 1.00 0.00 O ATOM 69 CB PHE A 5 2.838 -6.802 -12.985 1.00 0.00 C ATOM 70 CG PHE A 5 3.311 -5.359 -12.949 1.00 0.00 C ATOM 71 CD1 PHE A 5 4.602 -5.034 -13.389 1.00 0.00 C ATOM 72 CD2 PHE A 5 2.459 -4.349 -12.477 1.00 0.00 C ATOM 73 CE1 PHE A 5 5.040 -3.704 -13.355 1.00 0.00 C ATOM 74 CE2 PHE A 5 2.899 -3.020 -12.443 1.00 0.00 C ATOM 75 CZ PHE A 5 4.189 -2.698 -12.881 1.00 0.00 C ATOM 0 H PHE A 5 3.944 -9.012 -13.394 1.00 0.00 H new ATOM 0 HA PHE A 5 4.245 -6.991 -11.340 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.060 -7.241 -13.958 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.756 -6.841 -12.857 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.259 -5.809 -13.754 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.463 -4.597 -12.140 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.034 -3.454 -13.694 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.243 -2.243 -12.079 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.528 -1.673 -12.853 1.00 0.00 H new ATOM 85 N ASN A 6 1.538 -8.917 -11.323 1.00 0.00 N ATOM 86 CA ASN A 6 0.454 -9.430 -10.473 1.00 0.00 C ATOM 87 C ASN A 6 0.973 -10.237 -9.276 1.00 0.00 C ATOM 88 O ASN A 6 0.394 -10.173 -8.187 1.00 0.00 O ATOM 89 CB ASN A 6 -0.481 -10.311 -11.314 1.00 0.00 C ATOM 90 CG ASN A 6 -1.129 -9.484 -12.424 1.00 0.00 C ATOM 91 OD1 ASN A 6 -2.086 -8.751 -12.176 1.00 0.00 O ATOM 92 ND2 ASN A 6 -0.655 -9.550 -13.639 1.00 0.00 N ATOM 0 H ASN A 6 1.499 -9.239 -12.290 1.00 0.00 H new ATOM 0 HA ASN A 6 -0.082 -8.568 -10.076 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.080 -11.139 -11.748 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.252 -10.747 -10.678 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -1.078 -8.994 -14.382 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.138 -10.157 -13.845 1.00 0.00 H new ATOM 99 N LYS A 7 2.037 -11.013 -9.492 1.00 0.00 N ATOM 100 CA LYS A 7 2.604 -11.856 -8.432 1.00 0.00 C ATOM 101 C LYS A 7 3.086 -11.047 -7.223 1.00 0.00 C ATOM 102 O LYS A 7 2.842 -11.438 -6.078 1.00 0.00 O ATOM 103 CB LYS A 7 3.754 -12.689 -8.993 1.00 0.00 C ATOM 104 CG LYS A 7 3.156 -13.757 -9.905 1.00 0.00 C ATOM 105 CD LYS A 7 4.230 -14.741 -10.354 1.00 0.00 C ATOM 106 CE LYS A 7 3.576 -15.793 -11.248 1.00 0.00 C ATOM 107 NZ LYS A 7 3.734 -15.406 -12.680 1.00 0.00 N ATOM 0 H LYS A 7 2.523 -11.077 -10.386 1.00 0.00 H new ATOM 0 HA LYS A 7 1.805 -12.508 -8.080 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.448 -12.057 -9.548 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.321 -13.151 -8.185 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.364 -14.290 -9.379 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.700 -13.286 -10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.019 -14.220 -10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.696 -15.214 -9.490 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.032 -16.767 -11.072 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.518 -15.887 -11.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.869 -15.650 -13.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.902 -14.382 -12.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.542 -15.916 -13.090 1.00 0.00 H new ATOM 121 N GLU A 8 3.778 -9.934 -7.478 1.00 0.00 N ATOM 122 CA GLU A 8 4.300 -9.094 -6.393 1.00 0.00 C ATOM 123 C GLU A 8 3.171 -8.398 -5.630 1.00 0.00 C ATOM 124 O GLU A 8 3.168 -8.380 -4.398 1.00 0.00 O ATOM 125 CB GLU A 8 5.252 -8.039 -6.974 1.00 0.00 C ATOM 126 CG GLU A 8 6.514 -8.717 -7.543 1.00 0.00 C ATOM 127 CD GLU A 8 7.274 -9.482 -6.449 1.00 0.00 C ATOM 128 OE1 GLU A 8 7.632 -8.866 -5.455 1.00 0.00 O ATOM 129 OE2 GLU A 8 7.487 -10.672 -6.621 1.00 0.00 O ATOM 0 H GLU A 8 3.989 -9.594 -8.416 1.00 0.00 H new ATOM 0 HA GLU A 8 4.834 -9.738 -5.694 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.747 -7.476 -7.759 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.532 -7.325 -6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 8 6.233 -9.403 -8.342 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.167 -7.964 -7.985 1.00 0.00 H new ATOM 136 N MET A 9 2.224 -7.827 -6.371 1.00 0.00 N ATOM 137 CA MET A 9 1.091 -7.118 -5.763 1.00 0.00 C ATOM 138 C MET A 9 0.289 -8.038 -4.842 1.00 0.00 C ATOM 139 O MET A 9 -0.316 -7.575 -3.871 1.00 0.00 O ATOM 140 CB MET A 9 0.171 -6.550 -6.858 1.00 0.00 C ATOM 141 CG MET A 9 0.701 -5.194 -7.351 1.00 0.00 C ATOM 142 SD MET A 9 2.473 -5.317 -7.723 1.00 0.00 S ATOM 143 CE MET A 9 2.407 -4.738 -9.437 1.00 0.00 C ATOM 0 H MET A 9 2.215 -7.839 -7.391 1.00 0.00 H new ATOM 0 HA MET A 9 1.492 -6.300 -5.165 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.112 -7.250 -7.692 1.00 0.00 H new ATOM 0 HB3 MET A 9 -0.840 -6.433 -6.468 1.00 0.00 H new ATOM 0 HG2 MET A 9 0.155 -4.883 -8.242 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.533 -4.431 -6.591 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.367 -4.920 -9.920 1.00 0.00 H new ATOM 0 HE2 MET A 9 1.624 -5.275 -9.973 1.00 0.00 H new ATOM 0 HE3 MET A 9 2.190 -3.670 -9.452 1.00 0.00 H new ATOM 153 N ARG A 10 0.279 -9.335 -5.158 1.00 0.00 N ATOM 154 CA ARG A 10 -0.462 -10.321 -4.364 1.00 0.00 C ATOM 155 C ARG A 10 -0.048 -10.286 -2.884 1.00 0.00 C ATOM 156 O ARG A 10 -0.882 -10.525 -2.005 1.00 0.00 O ATOM 157 CB ARG A 10 -0.233 -11.730 -4.936 1.00 0.00 C ATOM 158 CG ARG A 10 -1.175 -12.738 -4.256 1.00 0.00 C ATOM 159 CD ARG A 10 -0.947 -14.139 -4.842 1.00 0.00 C ATOM 160 NE ARG A 10 -1.919 -15.084 -4.285 1.00 0.00 N ATOM 161 CZ ARG A 10 -1.964 -16.364 -4.666 1.00 0.00 C ATOM 162 NH1 ARG A 10 -1.128 -16.825 -5.558 1.00 0.00 N ATOM 163 NH2 ARG A 10 -2.850 -17.162 -4.143 1.00 0.00 N ATOM 0 H ARG A 10 0.775 -9.728 -5.958 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.521 -10.067 -4.421 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.407 -11.727 -6.012 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.804 -12.029 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.995 -12.750 -3.181 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.212 -12.437 -4.403 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.041 -14.107 -5.927 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.066 -14.474 -4.619 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.582 -14.754 -3.584 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.431 -16.206 -5.972 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.172 -17.804 -5.841 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.506 -16.809 -3.446 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.888 -18.140 -4.431 1.00 0.00 H new ATOM 177 N ASN A 11 1.236 -10.002 -2.615 1.00 0.00 N ATOM 178 CA ASN A 11 1.734 -9.961 -1.228 1.00 0.00 C ATOM 179 C ASN A 11 1.566 -8.568 -0.596 1.00 0.00 C ATOM 180 O ASN A 11 1.916 -8.379 0.572 1.00 0.00 O ATOM 181 CB ASN A 11 3.214 -10.425 -1.182 1.00 0.00 C ATOM 182 CG ASN A 11 4.201 -9.251 -1.096 1.00 0.00 C ATOM 183 OD1 ASN A 11 4.625 -8.875 -0.003 1.00 0.00 O ATOM 184 ND2 ASN A 11 4.595 -8.654 -2.183 1.00 0.00 N ATOM 0 H ASN A 11 1.939 -9.800 -3.325 1.00 0.00 H new ATOM 0 HA ASN A 11 1.132 -10.648 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.359 -11.080 -0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.434 -11.014 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.253 -7.877 -2.128 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.246 -8.963 -3.090 1.00 0.00 H new ATOM 191 N ALA A 12 1.028 -7.607 -1.359 1.00 0.00 N ATOM 192 CA ALA A 12 0.823 -6.245 -0.849 1.00 0.00 C ATOM 193 C ALA A 12 0.010 -5.405 -1.839 1.00 0.00 C ATOM 194 O ALA A 12 0.517 -5.021 -2.899 1.00 0.00 O ATOM 195 CB ALA A 12 2.181 -5.569 -0.595 1.00 0.00 C ATOM 0 H ALA A 12 0.729 -7.746 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 12 0.268 -6.313 0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.020 -4.559 -0.217 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.743 -6.146 0.139 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.744 -5.522 -1.527 1.00 0.00 H new ATOM 201 N TYR A 13 -1.249 -5.118 -1.483 1.00 0.00 N ATOM 202 CA TYR A 13 -2.129 -4.317 -2.341 1.00 0.00 C ATOM 203 C TYR A 13 -3.360 -3.821 -1.555 1.00 0.00 C ATOM 204 O TYR A 13 -3.276 -2.812 -0.844 1.00 0.00 O ATOM 205 CB TYR A 13 -2.541 -5.145 -3.579 1.00 0.00 C ATOM 206 CG TYR A 13 -3.369 -4.299 -4.528 1.00 0.00 C ATOM 207 CD1 TYR A 13 -2.749 -3.302 -5.297 1.00 0.00 C ATOM 208 CD2 TYR A 13 -4.751 -4.515 -4.654 1.00 0.00 C ATOM 209 CE1 TYR A 13 -3.507 -2.525 -6.182 1.00 0.00 C ATOM 210 CE2 TYR A 13 -5.507 -3.736 -5.539 1.00 0.00 C ATOM 211 CZ TYR A 13 -4.884 -2.742 -6.303 1.00 0.00 C ATOM 212 OH TYR A 13 -5.629 -1.976 -7.176 1.00 0.00 O ATOM 0 H TYR A 13 -1.679 -5.427 -0.611 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.589 -3.434 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.652 -5.513 -4.091 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.113 -6.018 -3.266 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.686 -3.134 -5.206 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.232 -5.284 -4.067 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.028 -1.757 -6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.570 -3.902 -5.632 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.567 -2.257 -7.139 1.00 0.00 H new ATOM 222 N TRP A 14 -4.490 -4.529 -1.689 1.00 0.00 N ATOM 223 CA TRP A 14 -5.733 -4.157 -1.002 1.00 0.00 C ATOM 224 C TRP A 14 -5.530 -4.050 0.512 1.00 0.00 C ATOM 225 O TRP A 14 -6.273 -3.333 1.193 1.00 0.00 O ATOM 226 CB TRP A 14 -6.823 -5.194 -1.303 1.00 0.00 C ATOM 227 CG TRP A 14 -8.149 -4.701 -0.808 1.00 0.00 C ATOM 228 CD1 TRP A 14 -8.668 -4.948 0.419 1.00 0.00 C ATOM 229 CD2 TRP A 14 -9.135 -3.886 -1.511 1.00 0.00 C ATOM 230 NE1 TRP A 14 -9.904 -4.334 0.514 1.00 0.00 N ATOM 231 CE2 TRP A 14 -10.237 -3.669 -0.649 1.00 0.00 C ATOM 232 CE3 TRP A 14 -9.179 -3.320 -2.798 1.00 0.00 C ATOM 233 CZ2 TRP A 14 -11.342 -2.917 -1.051 1.00 0.00 C ATOM 234 CZ3 TRP A 14 -10.290 -2.565 -3.206 1.00 0.00 C ATOM 235 CH2 TRP A 14 -11.370 -2.363 -2.334 1.00 0.00 C ATOM 0 H TRP A 14 -4.568 -5.365 -2.269 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.039 -3.178 -1.372 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -6.872 -5.381 -2.376 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.577 -6.142 -0.825 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.194 -5.529 1.196 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.497 -4.368 1.343 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.352 -3.467 -3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -12.170 -2.764 -0.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -10.313 -2.137 -4.197 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -12.222 -1.781 -2.653 1.00 0.00 H new ATOM 246 N GLU A 15 -4.524 -4.769 1.035 1.00 0.00 N ATOM 247 CA GLU A 15 -4.228 -4.757 2.475 1.00 0.00 C ATOM 248 C GLU A 15 -3.979 -3.330 2.976 1.00 0.00 C ATOM 249 O GLU A 15 -4.347 -2.994 4.104 1.00 0.00 O ATOM 250 CB GLU A 15 -2.993 -5.622 2.777 1.00 0.00 C ATOM 251 CG GLU A 15 -3.314 -7.118 2.556 1.00 0.00 C ATOM 252 CD GLU A 15 -3.344 -7.492 1.062 1.00 0.00 C ATOM 253 OE1 GLU A 15 -2.642 -6.867 0.278 1.00 0.00 O ATOM 254 OE2 GLU A 15 -4.063 -8.421 0.725 1.00 0.00 O ATOM 0 H GLU A 15 -3.905 -5.363 0.484 1.00 0.00 H new ATOM 0 HA GLU A 15 -5.096 -5.166 2.993 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.166 -5.322 2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.671 -5.461 3.806 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.568 -7.727 3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -4.279 -7.351 3.007 1.00 0.00 H new ATOM 261 N ILE A 16 -3.368 -2.498 2.129 1.00 0.00 N ATOM 262 CA ILE A 16 -3.095 -1.107 2.496 1.00 0.00 C ATOM 263 C ILE A 16 -4.412 -0.335 2.630 1.00 0.00 C ATOM 264 O ILE A 16 -4.574 0.479 3.543 1.00 0.00 O ATOM 265 CB ILE A 16 -2.194 -0.441 1.436 1.00 0.00 C ATOM 266 CG1 ILE A 16 -0.851 -1.198 1.357 1.00 0.00 C ATOM 267 CG2 ILE A 16 -1.938 1.032 1.813 1.00 0.00 C ATOM 268 CD1 ILE A 16 -0.013 -0.673 0.185 1.00 0.00 C ATOM 0 H ILE A 16 -3.056 -2.760 1.194 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.575 -1.091 3.454 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.691 -0.477 0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.301 -1.075 2.290 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.034 -2.265 1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.301 1.495 1.059 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -2.887 1.565 1.863 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.444 1.079 2.784 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.931 -1.216 0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.559 -0.819 -0.747 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.185 0.389 0.327 1.00 0.00 H new ATOM 280 N ALA A 17 -5.342 -0.604 1.710 1.00 0.00 N ATOM 281 CA ALA A 17 -6.648 0.059 1.713 1.00 0.00 C ATOM 282 C ALA A 17 -7.485 -0.366 2.924 1.00 0.00 C ATOM 283 O ALA A 17 -8.343 0.393 3.385 1.00 0.00 O ATOM 284 CB ALA A 17 -7.405 -0.280 0.423 1.00 0.00 C ATOM 0 H ALA A 17 -5.215 -1.276 0.954 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.480 1.134 1.773 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.376 0.215 0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.829 0.062 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -7.549 -1.359 0.358 1.00 0.00 H new ATOM 290 N LEU A 18 -7.239 -1.586 3.418 1.00 0.00 N ATOM 291 CA LEU A 18 -7.983 -2.124 4.566 1.00 0.00 C ATOM 292 C LEU A 18 -7.838 -1.221 5.798 1.00 0.00 C ATOM 293 O LEU A 18 -8.795 -1.053 6.560 1.00 0.00 O ATOM 294 CB LEU A 18 -7.476 -3.539 4.894 1.00 0.00 C ATOM 295 CG LEU A 18 -8.358 -4.196 5.977 1.00 0.00 C ATOM 296 CD1 LEU A 18 -9.754 -4.501 5.410 1.00 0.00 C ATOM 297 CD2 LEU A 18 -7.701 -5.505 6.443 1.00 0.00 C ATOM 0 H LEU A 18 -6.532 -2.219 3.042 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.039 -2.163 4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.482 -4.151 3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.443 -3.490 5.239 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.458 -3.511 6.819 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.367 -4.964 6.183 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.224 -3.574 5.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -9.662 -5.181 4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.322 -5.971 7.208 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.599 -6.183 5.595 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -6.716 -5.290 6.856 1.00 0.00 H new ATOM 309 N LEU A 19 -6.642 -0.649 5.985 1.00 0.00 N ATOM 310 CA LEU A 19 -6.382 0.231 7.130 1.00 0.00 C ATOM 311 C LEU A 19 -7.307 1.465 7.064 1.00 0.00 C ATOM 312 O LEU A 19 -7.313 2.185 6.063 1.00 0.00 O ATOM 313 CB LEU A 19 -4.901 0.653 7.119 1.00 0.00 C ATOM 314 CG LEU A 19 -4.030 -0.316 7.962 1.00 0.00 C ATOM 315 CD1 LEU A 19 -4.462 -1.782 7.770 1.00 0.00 C ATOM 316 CD2 LEU A 19 -2.558 -0.173 7.541 1.00 0.00 C ATOM 0 H LEU A 19 -5.844 -0.779 5.363 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.589 -0.299 8.059 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.535 0.674 6.093 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.807 1.665 7.512 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.159 -0.055 9.012 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.829 -2.430 8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.501 -1.898 8.078 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.362 -2.056 6.720 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.943 -0.852 8.131 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.457 -0.418 6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.229 0.853 7.709 1.00 0.00 H new ATOM 328 N PRO A 20 -8.114 1.687 8.093 1.00 0.00 N ATOM 329 CA PRO A 20 -9.106 2.818 8.146 1.00 0.00 C ATOM 330 C PRO A 20 -8.580 4.161 8.681 1.00 0.00 C ATOM 331 O PRO A 20 -9.217 5.193 8.448 1.00 0.00 O ATOM 332 CB PRO A 20 -10.151 2.260 9.110 1.00 0.00 C ATOM 333 CG PRO A 20 -9.346 1.495 10.109 1.00 0.00 C ATOM 334 CD PRO A 20 -8.185 0.877 9.331 1.00 0.00 C ATOM 0 HA PRO A 20 -9.443 3.077 7.142 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.723 3.057 9.584 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.866 1.617 8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.981 2.150 10.900 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.949 0.724 10.588 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.254 0.928 9.896 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.367 -0.175 9.110 1.00 0.00 H new ATOM 342 N ASN A 21 -7.473 4.155 9.436 1.00 0.00 N ATOM 343 CA ASN A 21 -6.960 5.398 10.033 1.00 0.00 C ATOM 344 C ASN A 21 -5.946 6.134 9.150 1.00 0.00 C ATOM 345 O ASN A 21 -5.494 7.223 9.520 1.00 0.00 O ATOM 346 CB ASN A 21 -6.352 5.096 11.412 1.00 0.00 C ATOM 347 CG ASN A 21 -5.209 4.091 11.304 1.00 0.00 C ATOM 348 OD1 ASN A 21 -4.857 3.644 10.209 1.00 0.00 O ATOM 349 ND2 ASN A 21 -4.613 3.695 12.390 1.00 0.00 N ATOM 0 H ASN A 21 -6.924 3.321 9.646 1.00 0.00 H new ATOM 0 HA ASN A 21 -7.811 6.072 10.135 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.986 6.019 11.861 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.124 4.703 12.074 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.855 3.015 12.337 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.904 4.064 13.295 1.00 0.00 H new ATOM 356 N LEU A 22 -5.610 5.578 7.980 1.00 0.00 N ATOM 357 CA LEU A 22 -4.668 6.262 7.085 1.00 0.00 C ATOM 358 C LEU A 22 -5.360 7.453 6.438 1.00 0.00 C ATOM 359 O LEU A 22 -6.528 7.359 6.045 1.00 0.00 O ATOM 360 CB LEU A 22 -4.164 5.355 5.949 1.00 0.00 C ATOM 361 CG LEU A 22 -3.496 4.083 6.479 1.00 0.00 C ATOM 362 CD1 LEU A 22 -3.601 2.984 5.413 1.00 0.00 C ATOM 363 CD2 LEU A 22 -2.012 4.356 6.750 1.00 0.00 C ATOM 0 H LEU A 22 -5.963 4.684 7.638 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.818 6.563 7.697 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.000 5.083 5.305 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.454 5.907 5.333 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.990 3.771 7.399 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.128 2.074 5.781 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.651 2.786 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.099 3.311 4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.538 3.450 7.127 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.524 4.663 5.825 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.917 5.150 7.491 1.00 0.00 H new ATOM 375 N ASN A 23 -4.628 8.565 6.304 1.00 0.00 N ATOM 376 CA ASN A 23 -5.186 9.773 5.664 1.00 0.00 C ATOM 377 C ASN A 23 -5.609 9.457 4.220 1.00 0.00 C ATOM 378 O ASN A 23 -4.966 8.645 3.546 1.00 0.00 O ATOM 379 CB ASN A 23 -4.155 10.908 5.656 1.00 0.00 C ATOM 380 CG ASN A 23 -4.801 12.194 5.144 1.00 0.00 C ATOM 381 OD1 ASN A 23 -4.704 12.511 3.956 1.00 0.00 O ATOM 382 ND2 ASN A 23 -5.459 12.958 5.971 1.00 0.00 N ATOM 0 H ASN A 23 -3.664 8.659 6.622 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.056 10.091 6.238 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.764 11.063 6.662 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.310 10.638 5.023 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -5.893 13.818 5.635 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.539 12.696 6.953 1.00 0.00 H new ATOM 389 N ASN A 24 -6.707 10.076 3.771 1.00 0.00 N ATOM 390 CA ASN A 24 -7.238 9.837 2.419 1.00 0.00 C ATOM 391 C ASN A 24 -6.156 9.981 1.343 1.00 0.00 C ATOM 392 O ASN A 24 -6.105 9.184 0.401 1.00 0.00 O ATOM 393 CB ASN A 24 -8.383 10.820 2.127 1.00 0.00 C ATOM 394 CG ASN A 24 -9.538 10.601 3.104 1.00 0.00 C ATOM 395 OD1 ASN A 24 -9.942 11.524 3.810 1.00 0.00 O ATOM 396 ND2 ASN A 24 -10.102 9.426 3.183 1.00 0.00 N ATOM 0 H ASN A 24 -7.246 10.745 4.321 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.606 8.812 2.389 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.020 11.845 2.207 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.734 10.685 1.104 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.876 9.274 3.829 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.768 8.660 2.598 1.00 0.00 H new ATOM 403 N GLN A 25 -5.299 10.992 1.488 1.00 0.00 N ATOM 404 CA GLN A 25 -4.224 11.225 0.520 1.00 0.00 C ATOM 405 C GLN A 25 -3.185 10.102 0.567 1.00 0.00 C ATOM 406 O GLN A 25 -2.712 9.644 -0.476 1.00 0.00 O ATOM 407 CB GLN A 25 -3.534 12.568 0.809 1.00 0.00 C ATOM 408 CG GLN A 25 -4.516 13.721 0.571 1.00 0.00 C ATOM 409 CD GLN A 25 -3.817 15.063 0.787 1.00 0.00 C ATOM 410 OE1 GLN A 25 -3.079 15.525 -0.084 1.00 0.00 O ATOM 411 NE2 GLN A 25 -4.005 15.717 1.899 1.00 0.00 N ATOM 0 H GLN A 25 -5.326 11.659 2.260 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.670 11.247 -0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.177 12.589 1.839 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.661 12.684 0.167 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -4.912 13.668 -0.443 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.365 13.631 1.249 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.617 15.333 2.619 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.541 16.613 2.049 1.00 0.00 H new ATOM 420 N GLN A 26 -2.826 9.684 1.783 1.00 0.00 N ATOM 421 CA GLN A 26 -1.822 8.632 1.974 1.00 0.00 C ATOM 422 C GLN A 26 -2.287 7.286 1.409 1.00 0.00 C ATOM 423 O GLN A 26 -1.506 6.582 0.762 1.00 0.00 O ATOM 424 CB GLN A 26 -1.512 8.481 3.472 1.00 0.00 C ATOM 425 CG GLN A 26 -0.857 9.768 4.003 1.00 0.00 C ATOM 426 CD GLN A 26 -0.636 9.669 5.513 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.624 9.311 6.289 1.00 0.00 O flip ATOM 428 NE2 GLN A 26 0.466 9.923 5.999 1.00 0.00 N flip ATOM 0 H GLN A 26 -3.214 10.057 2.650 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.924 8.928 1.431 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.430 8.275 4.023 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.847 7.632 3.631 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.096 9.933 3.500 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.490 10.626 3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.238 10.203 5.394 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.607 9.854 7.007 1.00 0.00 H new ATOM 437 N LYS A 27 -3.549 6.928 1.668 1.00 0.00 N ATOM 438 CA LYS A 27 -4.094 5.652 1.192 1.00 0.00 C ATOM 439 C LYS A 27 -4.060 5.579 -0.336 1.00 0.00 C ATOM 440 O LYS A 27 -3.557 4.605 -0.904 1.00 0.00 O ATOM 441 CB LYS A 27 -5.533 5.475 1.699 1.00 0.00 C ATOM 442 CG LYS A 27 -6.040 4.059 1.369 1.00 0.00 C ATOM 443 CD LYS A 27 -7.507 3.911 1.806 1.00 0.00 C ATOM 444 CE LYS A 27 -7.612 3.991 3.338 1.00 0.00 C ATOM 445 NZ LYS A 27 -8.711 3.103 3.813 1.00 0.00 N ATOM 0 H LYS A 27 -4.207 7.498 2.200 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.474 4.846 1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.571 5.641 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.183 6.219 1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.950 3.872 0.299 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.424 3.316 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.111 4.696 1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.905 2.959 1.456 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.668 3.692 3.793 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.803 5.019 3.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.592 2.917 4.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.627 3.567 3.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.681 2.204 3.291 1.00 0.00 H new ATOM 459 N ARG A 28 -4.585 6.616 -0.990 1.00 0.00 N ATOM 460 CA ARG A 28 -4.601 6.668 -2.454 1.00 0.00 C ATOM 461 C ARG A 28 -3.176 6.743 -3.005 1.00 0.00 C ATOM 462 O ARG A 28 -2.868 6.154 -4.047 1.00 0.00 O ATOM 463 CB ARG A 28 -5.404 7.888 -2.932 1.00 0.00 C ATOM 464 CG ARG A 28 -6.884 7.728 -2.546 1.00 0.00 C ATOM 465 CD ARG A 28 -7.687 8.935 -3.047 1.00 0.00 C ATOM 466 NE ARG A 28 -7.749 8.931 -4.512 1.00 0.00 N ATOM 467 CZ ARG A 28 -8.403 9.875 -5.196 1.00 0.00 C ATOM 468 NH1 ARG A 28 -9.016 10.846 -4.576 1.00 0.00 N ATOM 469 NH2 ARG A 28 -8.428 9.824 -6.498 1.00 0.00 N ATOM 0 H ARG A 28 -5.003 7.427 -0.533 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.074 5.758 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.000 8.797 -2.487 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.311 7.994 -4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.284 6.810 -2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.979 7.641 -1.464 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.695 8.907 -2.633 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.225 9.858 -2.698 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.279 8.185 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.000 10.891 -3.557 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.511 11.560 -5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.951 9.067 -6.988 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.925 10.541 -7.027 1.00 0.00 H new ATOM 483 N ALA A 29 -2.317 7.484 -2.300 1.00 0.00 N ATOM 484 CA ALA A 29 -0.927 7.660 -2.719 1.00 0.00 C ATOM 485 C ALA A 29 -0.174 6.326 -2.761 1.00 0.00 C ATOM 486 O ALA A 29 0.625 6.101 -3.674 1.00 0.00 O ATOM 487 CB ALA A 29 -0.214 8.628 -1.767 1.00 0.00 C ATOM 0 H ALA A 29 -2.561 7.971 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.934 8.072 -3.728 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.821 8.755 -2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.720 9.594 -1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.236 8.225 -0.755 1.00 0.00 H new ATOM 493 N PHE A 30 -0.416 5.454 -1.770 1.00 0.00 N ATOM 494 CA PHE A 30 0.274 4.157 -1.720 1.00 0.00 C ATOM 495 C PHE A 30 0.022 3.327 -2.982 1.00 0.00 C ATOM 496 O PHE A 30 0.971 2.936 -3.667 1.00 0.00 O ATOM 497 CB PHE A 30 -0.184 3.354 -0.491 1.00 0.00 C ATOM 498 CG PHE A 30 0.586 3.785 0.744 1.00 0.00 C ATOM 499 CD1 PHE A 30 1.987 3.758 0.742 1.00 0.00 C ATOM 500 CD2 PHE A 30 -0.100 4.197 1.894 1.00 0.00 C ATOM 501 CE1 PHE A 30 2.699 4.142 1.881 1.00 0.00 C ATOM 502 CE2 PHE A 30 0.613 4.582 3.033 1.00 0.00 C ATOM 503 CZ PHE A 30 2.014 4.554 3.027 1.00 0.00 C ATOM 0 H PHE A 30 -1.072 5.619 -1.006 1.00 0.00 H new ATOM 0 HA PHE A 30 1.342 4.365 -1.652 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.252 3.501 -0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.032 2.289 -0.668 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.518 3.439 -0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.180 4.217 1.900 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.779 4.120 1.876 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.084 4.901 3.919 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.564 4.851 3.908 1.00 0.00 H new ATOM 513 N ILE A 31 -1.253 3.043 -3.266 1.00 0.00 N ATOM 514 CA ILE A 31 -1.621 2.232 -4.435 1.00 0.00 C ATOM 515 C ILE A 31 -1.068 2.837 -5.734 1.00 0.00 C ATOM 516 O ILE A 31 -0.513 2.112 -6.566 1.00 0.00 O ATOM 517 CB ILE A 31 -3.157 2.071 -4.511 1.00 0.00 C ATOM 518 CG1 ILE A 31 -3.650 1.305 -3.259 1.00 0.00 C ATOM 519 CG2 ILE A 31 -3.543 1.289 -5.783 1.00 0.00 C ATOM 520 CD1 ILE A 31 -5.180 1.172 -3.272 1.00 0.00 C ATOM 0 H ILE A 31 -2.045 3.360 -2.707 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.172 1.246 -4.318 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.623 3.056 -4.547 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.194 0.315 -3.229 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.333 1.829 -2.357 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.627 1.180 -5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.195 1.831 -6.663 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.080 0.302 -5.758 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.506 0.631 -2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.631 2.164 -3.278 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.490 0.627 -4.163 1.00 0.00 H new ATOM 532 N ARG A 32 -1.219 4.157 -5.904 1.00 0.00 N ATOM 533 CA ARG A 32 -0.722 4.827 -7.111 1.00 0.00 C ATOM 534 C ARG A 32 0.797 4.672 -7.235 1.00 0.00 C ATOM 535 O ARG A 32 1.310 4.326 -8.307 1.00 0.00 O ATOM 536 CB ARG A 32 -1.092 6.316 -7.076 1.00 0.00 C ATOM 537 CG ARG A 32 -2.610 6.477 -7.257 1.00 0.00 C ATOM 538 CD ARG A 32 -2.984 7.965 -7.251 1.00 0.00 C ATOM 539 NE ARG A 32 -2.483 8.619 -8.463 1.00 0.00 N ATOM 540 CZ ARG A 32 -2.728 9.905 -8.728 1.00 0.00 C ATOM 541 NH1 ARG A 32 -3.428 10.636 -7.904 1.00 0.00 N ATOM 542 NH2 ARG A 32 -2.262 10.436 -9.822 1.00 0.00 N ATOM 0 H ARG A 32 -1.675 4.774 -5.231 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.189 4.359 -7.978 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.780 6.756 -6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.563 6.851 -7.865 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.923 6.019 -8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.137 5.958 -6.457 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.067 8.075 -7.191 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.565 8.449 -6.369 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.930 8.075 -9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.796 10.226 -7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.608 11.617 -8.119 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.714 9.870 -10.470 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.445 11.417 -10.031 1.00 0.00 H new ATOM 556 N SER A 33 1.504 4.914 -6.128 1.00 0.00 N ATOM 557 CA SER A 33 2.965 4.788 -6.107 1.00 0.00 C ATOM 558 C SER A 33 3.382 3.350 -6.419 1.00 0.00 C ATOM 559 O SER A 33 4.408 3.118 -7.066 1.00 0.00 O ATOM 560 CB SER A 33 3.516 5.201 -4.738 1.00 0.00 C ATOM 561 OG SER A 33 3.164 6.553 -4.478 1.00 0.00 O ATOM 0 H SER A 33 1.092 5.197 -5.239 1.00 0.00 H new ATOM 0 HA SER A 33 3.376 5.449 -6.870 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.113 4.552 -3.960 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.600 5.085 -4.719 1.00 0.00 H new ATOM 0 HG SER A 33 2.242 6.593 -4.149 1.00 0.00 H new ATOM 567 N LEU A 34 2.571 2.392 -5.952 1.00 0.00 N ATOM 568 CA LEU A 34 2.839 0.968 -6.177 1.00 0.00 C ATOM 569 C LEU A 34 2.908 0.667 -7.675 1.00 0.00 C ATOM 570 O LEU A 34 3.822 -0.020 -8.137 1.00 0.00 O ATOM 571 CB LEU A 34 1.726 0.124 -5.520 1.00 0.00 C ATOM 572 CG LEU A 34 2.329 -0.917 -4.557 1.00 0.00 C ATOM 573 CD1 LEU A 34 1.354 -1.175 -3.401 1.00 0.00 C ATOM 574 CD2 LEU A 34 2.588 -2.229 -5.313 1.00 0.00 C ATOM 0 H LEU A 34 1.724 2.579 -5.416 1.00 0.00 H new ATOM 0 HA LEU A 34 3.800 0.713 -5.729 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.041 0.775 -4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.143 -0.381 -6.290 1.00 0.00 H new ATOM 0 HG LEU A 34 3.270 -0.537 -4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.782 -1.912 -2.721 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.174 -0.245 -2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.411 -1.552 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.014 -2.964 -4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.649 -2.609 -5.715 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.285 -2.046 -6.131 1.00 0.00 H new ATOM 586 N TYR A 35 1.938 1.203 -8.419 1.00 0.00 N ATOM 587 CA TYR A 35 1.891 1.010 -9.869 1.00 0.00 C ATOM 588 C TYR A 35 3.127 1.638 -10.518 1.00 0.00 C ATOM 589 O TYR A 35 3.697 1.076 -11.458 1.00 0.00 O ATOM 590 CB TYR A 35 0.614 1.647 -10.444 1.00 0.00 C ATOM 591 CG TYR A 35 0.496 1.326 -11.923 1.00 0.00 C ATOM 592 CD1 TYR A 35 -0.070 0.110 -12.334 1.00 0.00 C ATOM 593 CD2 TYR A 35 0.951 2.243 -12.882 1.00 0.00 C ATOM 594 CE1 TYR A 35 -0.180 -0.187 -13.699 1.00 0.00 C ATOM 595 CE2 TYR A 35 0.840 1.944 -14.247 1.00 0.00 C ATOM 596 CZ TYR A 35 0.275 0.730 -14.655 1.00 0.00 C ATOM 597 OH TYR A 35 0.166 0.436 -15.998 1.00 0.00 O ATOM 0 H TYR A 35 1.179 1.771 -8.043 1.00 0.00 H new ATOM 0 HA TYR A 35 1.880 -0.058 -10.085 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.261 1.274 -9.911 1.00 0.00 H new ATOM 0 HB3 TYR A 35 0.639 2.727 -10.298 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.421 -0.598 -11.598 1.00 0.00 H new ATOM 0 HD2 TYR A 35 1.387 3.180 -12.569 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.616 -1.124 -14.014 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.191 2.651 -14.984 1.00 0.00 H new ATOM 0 HH TYR A 35 0.528 1.178 -16.526 1.00 0.00 H new ATOM 607 N ASP A 36 3.524 2.810 -10.006 1.00 0.00 N ATOM 608 CA ASP A 36 4.690 3.528 -10.530 1.00 0.00 C ATOM 609 C ASP A 36 5.964 2.693 -10.388 1.00 0.00 C ATOM 610 O ASP A 36 6.768 2.610 -11.320 1.00 0.00 O ATOM 611 CB ASP A 36 4.858 4.851 -9.772 1.00 0.00 C ATOM 612 CG ASP A 36 5.792 5.791 -10.541 1.00 0.00 C ATOM 613 OD1 ASP A 36 5.412 6.218 -11.621 1.00 0.00 O ATOM 614 OD2 ASP A 36 6.869 6.073 -10.041 1.00 0.00 O ATOM 0 H ASP A 36 3.055 3.279 -9.231 1.00 0.00 H new ATOM 0 HA ASP A 36 4.525 3.722 -11.590 1.00 0.00 H new ATOM 0 HB2 ASP A 36 3.886 5.325 -9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.262 4.659 -8.778 1.00 0.00 H new ATOM 619 N ASP A 37 6.135 2.083 -9.210 1.00 0.00 N ATOM 620 CA ASP A 37 7.313 1.249 -8.928 1.00 0.00 C ATOM 621 C ASP A 37 6.941 0.065 -8.005 1.00 0.00 C ATOM 622 O ASP A 37 6.856 0.240 -6.783 1.00 0.00 O ATOM 623 CB ASP A 37 8.410 2.102 -8.265 1.00 0.00 C ATOM 624 CG ASP A 37 9.215 2.849 -9.330 1.00 0.00 C ATOM 625 OD1 ASP A 37 10.190 2.291 -9.809 1.00 0.00 O ATOM 626 OD2 ASP A 37 8.845 3.965 -9.653 1.00 0.00 O ATOM 0 H ASP A 37 5.474 2.150 -8.436 1.00 0.00 H new ATOM 0 HA ASP A 37 7.684 0.848 -9.871 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.959 2.814 -7.574 1.00 0.00 H new ATOM 0 HB3 ASP A 37 9.072 1.464 -7.679 1.00 0.00 H new ATOM 631 N PRO A 38 6.718 -1.138 -8.543 1.00 0.00 N ATOM 632 CA PRO A 38 6.351 -2.326 -7.700 1.00 0.00 C ATOM 633 C PRO A 38 7.456 -2.688 -6.706 1.00 0.00 C ATOM 634 O PRO A 38 7.216 -3.414 -5.739 1.00 0.00 O ATOM 635 CB PRO A 38 6.123 -3.457 -8.715 1.00 0.00 C ATOM 636 CG PRO A 38 6.846 -3.039 -9.949 1.00 0.00 C ATOM 637 CD PRO A 38 6.797 -1.513 -9.978 1.00 0.00 C ATOM 0 HA PRO A 38 5.472 -2.131 -7.086 1.00 0.00 H new ATOM 0 HB2 PRO A 38 6.506 -4.405 -8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.060 -3.599 -8.912 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.876 -3.395 -9.935 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.375 -3.460 -10.837 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.683 -1.093 -10.454 1.00 0.00 H new ATOM 0 HD3 PRO A 38 5.933 -1.150 -10.535 1.00 0.00 H new ATOM 645 N SER A 39 8.664 -2.182 -6.962 1.00 0.00 N ATOM 646 CA SER A 39 9.817 -2.451 -6.101 1.00 0.00 C ATOM 647 C SER A 39 9.560 -1.997 -4.659 1.00 0.00 C ATOM 648 O SER A 39 10.075 -2.604 -3.717 1.00 0.00 O ATOM 649 CB SER A 39 11.055 -1.735 -6.655 1.00 0.00 C ATOM 650 OG SER A 39 12.207 -2.151 -5.930 1.00 0.00 O ATOM 0 H SER A 39 8.869 -1.582 -7.761 1.00 0.00 H new ATOM 0 HA SER A 39 9.985 -3.528 -6.091 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.177 -1.963 -7.714 1.00 0.00 H new ATOM 0 HB3 SER A 39 10.931 -0.655 -6.573 1.00 0.00 H new ATOM 0 HG SER A 39 12.999 -1.695 -6.284 1.00 0.00 H new ATOM 656 N GLN A 40 8.776 -0.922 -4.496 1.00 0.00 N ATOM 657 CA GLN A 40 8.475 -0.389 -3.160 1.00 0.00 C ATOM 658 C GLN A 40 7.310 -1.135 -2.496 1.00 0.00 C ATOM 659 O GLN A 40 6.978 -0.843 -1.352 1.00 0.00 O ATOM 660 CB GLN A 40 8.112 1.106 -3.251 1.00 0.00 C ATOM 661 CG GLN A 40 9.210 1.892 -3.983 1.00 0.00 C ATOM 662 CD GLN A 40 10.543 1.782 -3.243 1.00 0.00 C ATOM 663 OE1 GLN A 40 10.621 2.074 -2.049 1.00 0.00 O ATOM 664 NE2 GLN A 40 11.606 1.380 -3.885 1.00 0.00 N ATOM 0 H GLN A 40 8.343 -0.409 -5.264 1.00 0.00 H new ATOM 0 HA GLN A 40 9.370 -0.526 -2.553 1.00 0.00 H new ATOM 0 HB2 GLN A 40 7.164 1.223 -3.776 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.974 1.513 -2.249 1.00 0.00 H new ATOM 0 HG2 GLN A 40 9.320 1.511 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.920 2.940 -4.065 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.543 1.138 -4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 40 12.499 1.308 -3.398 1.00 0.00 H new ATOM 673 N SER A 41 6.685 -2.076 -3.219 1.00 0.00 N ATOM 674 CA SER A 41 5.532 -2.838 -2.693 1.00 0.00 C ATOM 675 C SER A 41 5.695 -3.217 -1.214 1.00 0.00 C ATOM 676 O SER A 41 4.841 -2.886 -0.384 1.00 0.00 O ATOM 677 CB SER A 41 5.334 -4.109 -3.522 1.00 0.00 C ATOM 678 OG SER A 41 6.545 -4.859 -3.546 1.00 0.00 O ATOM 0 H SER A 41 6.955 -2.331 -4.169 1.00 0.00 H new ATOM 0 HA SER A 41 4.659 -2.189 -2.769 1.00 0.00 H new ATOM 0 HB2 SER A 41 4.531 -4.711 -3.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.035 -3.850 -4.538 1.00 0.00 H new ATOM 0 HG SER A 41 7.096 -4.567 -4.302 1.00 0.00 H new ATOM 684 N ALA A 42 6.790 -3.902 -0.897 1.00 0.00 N ATOM 685 CA ALA A 42 7.059 -4.321 0.479 1.00 0.00 C ATOM 686 C ALA A 42 7.236 -3.108 1.393 1.00 0.00 C ATOM 687 O ALA A 42 6.785 -3.110 2.544 1.00 0.00 O ATOM 688 CB ALA A 42 8.331 -5.171 0.518 1.00 0.00 C ATOM 0 H ALA A 42 7.504 -4.179 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 42 6.209 -4.905 0.832 1.00 0.00 H new ATOM 0 HB1 ALA A 42 8.530 -5.482 1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.199 -6.053 -0.109 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.172 -4.585 0.147 1.00 0.00 H new ATOM 694 N ASN A 43 7.905 -2.079 0.868 1.00 0.00 N ATOM 695 CA ASN A 43 8.159 -0.860 1.636 1.00 0.00 C ATOM 696 C ASN A 43 6.861 -0.119 1.940 1.00 0.00 C ATOM 697 O ASN A 43 6.628 0.280 3.079 1.00 0.00 O ATOM 698 CB ASN A 43 9.091 0.081 0.857 1.00 0.00 C ATOM 699 CG ASN A 43 10.447 -0.570 0.579 1.00 0.00 C ATOM 700 OD1 ASN A 43 10.790 -1.605 1.154 1.00 0.00 O ATOM 701 ND2 ASN A 43 11.248 -0.001 -0.275 1.00 0.00 N ATOM 0 H ASN A 43 8.279 -2.066 -0.081 1.00 0.00 H new ATOM 0 HA ASN A 43 8.629 -1.158 2.573 1.00 0.00 H new ATOM 0 HB2 ASN A 43 8.621 0.360 -0.086 1.00 0.00 H new ATOM 0 HB3 ASN A 43 9.238 1.000 1.424 1.00 0.00 H new ATOM 0 HD21 ASN A 43 12.161 -0.412 -0.469 1.00 0.00 H new ATOM 0 HD22 ASN A 43 10.962 0.855 -0.750 1.00 0.00 H new ATOM 708 N LEU A 44 6.029 0.071 0.909 1.00 0.00 N ATOM 709 CA LEU A 44 4.759 0.783 1.062 1.00 0.00 C ATOM 710 C LEU A 44 3.875 0.114 2.109 1.00 0.00 C ATOM 711 O LEU A 44 3.226 0.793 2.906 1.00 0.00 O ATOM 712 CB LEU A 44 4.006 0.821 -0.269 1.00 0.00 C ATOM 713 CG LEU A 44 4.805 1.559 -1.380 1.00 0.00 C ATOM 714 CD1 LEU A 44 3.865 1.899 -2.544 1.00 0.00 C ATOM 715 CD2 LEU A 44 5.444 2.858 -0.853 1.00 0.00 C ATOM 0 H LEU A 44 6.214 -0.259 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 44 4.989 1.798 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.794 -0.198 -0.593 1.00 0.00 H new ATOM 0 HB3 LEU A 44 3.045 1.316 -0.126 1.00 0.00 H new ATOM 0 HG LEU A 44 5.604 0.897 -1.714 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.424 2.417 -3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.442 0.980 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.061 2.542 -2.186 1.00 0.00 H new ATOM 0 HD21 LEU A 44 5.994 3.346 -1.658 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.663 3.526 -0.490 1.00 0.00 H new ATOM 0 HD23 LEU A 44 6.128 2.622 -0.037 1.00 0.00 H new ATOM 727 N LEU A 45 3.865 -1.222 2.107 1.00 0.00 N ATOM 728 CA LEU A 45 3.071 -1.981 3.075 1.00 0.00 C ATOM 729 C LEU A 45 3.562 -1.677 4.495 1.00 0.00 C ATOM 730 O LEU A 45 2.763 -1.403 5.396 1.00 0.00 O ATOM 731 CB LEU A 45 3.192 -3.479 2.757 1.00 0.00 C ATOM 732 CG LEU A 45 2.458 -4.334 3.815 1.00 0.00 C ATOM 733 CD1 LEU A 45 0.947 -4.064 3.759 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.720 -5.823 3.540 1.00 0.00 C ATOM 0 H LEU A 45 4.394 -1.796 1.451 1.00 0.00 H new ATOM 0 HA LEU A 45 2.022 -1.693 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.775 -3.679 1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.244 -3.763 2.722 1.00 0.00 H new ATOM 0 HG LEU A 45 2.830 -4.070 4.805 1.00 0.00 H new ATOM 0 HD11 LEU A 45 0.441 -4.672 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.758 -3.009 3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 45 0.568 -4.319 2.769 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.203 -6.427 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.352 -6.080 2.546 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.791 -6.020 3.593 1.00 0.00 H new ATOM 746 N ALA A 46 4.885 -1.694 4.672 1.00 0.00 N ATOM 747 CA ALA A 46 5.475 -1.382 5.977 1.00 0.00 C ATOM 748 C ALA A 46 5.189 0.076 6.327 1.00 0.00 C ATOM 749 O ALA A 46 4.873 0.404 7.472 1.00 0.00 O ATOM 750 CB ALA A 46 6.986 -1.614 5.946 1.00 0.00 C ATOM 0 H ALA A 46 5.560 -1.917 3.941 1.00 0.00 H new ATOM 0 HA ALA A 46 5.035 -2.035 6.730 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.410 -1.378 6.922 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.189 -2.657 5.705 1.00 0.00 H new ATOM 0 HB3 ALA A 46 7.437 -0.972 5.189 1.00 0.00 H new ATOM 756 N GLU A 47 5.295 0.939 5.315 1.00 0.00 N ATOM 757 CA GLU A 47 5.037 2.364 5.477 1.00 0.00 C ATOM 758 C GLU A 47 3.586 2.584 5.904 1.00 0.00 C ATOM 759 O GLU A 47 3.300 3.453 6.732 1.00 0.00 O ATOM 760 CB GLU A 47 5.330 3.086 4.155 1.00 0.00 C ATOM 761 CG GLU A 47 6.855 3.224 3.949 1.00 0.00 C ATOM 762 CD GLU A 47 7.460 4.235 4.936 1.00 0.00 C ATOM 763 OE1 GLU A 47 6.929 5.332 5.045 1.00 0.00 O ATOM 764 OE2 GLU A 47 8.459 3.904 5.554 1.00 0.00 O ATOM 0 H GLU A 47 5.560 0.669 4.368 1.00 0.00 H new ATOM 0 HA GLU A 47 5.687 2.770 6.252 1.00 0.00 H new ATOM 0 HB2 GLU A 47 4.892 2.532 3.325 1.00 0.00 H new ATOM 0 HB3 GLU A 47 4.866 4.072 4.160 1.00 0.00 H new ATOM 0 HG2 GLU A 47 7.332 2.253 4.081 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.059 3.543 2.927 1.00 0.00 H new ATOM 771 N ALA A 48 2.678 1.766 5.359 1.00 0.00 N ATOM 772 CA ALA A 48 1.267 1.851 5.724 1.00 0.00 C ATOM 773 C ALA A 48 1.121 1.458 7.191 1.00 0.00 C ATOM 774 O ALA A 48 0.374 2.082 7.945 1.00 0.00 O ATOM 775 CB ALA A 48 0.427 0.919 4.842 1.00 0.00 C ATOM 0 H ALA A 48 2.896 1.046 4.671 1.00 0.00 H new ATOM 0 HA ALA A 48 0.910 2.870 5.573 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.622 0.995 5.128 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.540 1.207 3.797 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.765 -0.109 4.973 1.00 0.00 H new ATOM 781 N LYS A 49 1.886 0.434 7.586 1.00 0.00 N ATOM 782 CA LYS A 49 1.890 -0.033 8.970 1.00 0.00 C ATOM 783 C LYS A 49 2.420 1.075 9.881 1.00 0.00 C ATOM 784 O LYS A 49 1.904 1.290 10.980 1.00 0.00 O ATOM 785 CB LYS A 49 2.771 -1.294 9.097 1.00 0.00 C ATOM 786 CG LYS A 49 1.902 -2.558 9.009 1.00 0.00 C ATOM 787 CD LYS A 49 1.295 -2.862 10.388 1.00 0.00 C ATOM 788 CE LYS A 49 0.116 -3.833 10.240 1.00 0.00 C ATOM 789 NZ LYS A 49 -0.277 -4.343 11.585 1.00 0.00 N ATOM 0 H LYS A 49 2.508 -0.084 6.965 1.00 0.00 H new ATOM 0 HA LYS A 49 0.873 -0.286 9.270 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.521 -1.304 8.306 1.00 0.00 H new ATOM 0 HB3 LYS A 49 3.308 -1.278 10.046 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.109 -2.416 8.274 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.503 -3.402 8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.053 -3.294 11.041 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.959 -1.938 10.858 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -0.728 -3.329 9.769 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.394 -4.663 9.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -1.076 -5.001 11.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.529 -4.838 12.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.558 -3.545 12.190 1.00 0.00 H new ATOM 803 N LYS A 50 3.448 1.782 9.398 1.00 0.00 N ATOM 804 CA LYS A 50 4.051 2.881 10.150 1.00 0.00 C ATOM 805 C LYS A 50 3.031 3.995 10.386 1.00 0.00 C ATOM 806 O LYS A 50 2.845 4.443 11.522 1.00 0.00 O ATOM 807 CB LYS A 50 5.264 3.426 9.384 1.00 0.00 C ATOM 808 CG LYS A 50 6.464 2.486 9.597 1.00 0.00 C ATOM 809 CD LYS A 50 7.618 2.877 8.664 1.00 0.00 C ATOM 810 CE LYS A 50 8.215 4.227 9.083 1.00 0.00 C ATOM 811 NZ LYS A 50 9.372 4.548 8.199 1.00 0.00 N ATOM 0 H LYS A 50 3.878 1.610 8.489 1.00 0.00 H new ATOM 0 HA LYS A 50 4.378 2.506 11.120 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.033 3.504 8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.507 4.430 9.732 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.794 2.535 10.635 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.166 1.455 9.406 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.390 2.108 8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.259 2.935 7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.460 5.010 9.012 1.00 0.00 H new ATOM 0 HE3 LYS A 50 8.537 4.188 10.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.619 5.553 8.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.188 3.961 8.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.117 4.354 7.210 1.00 0.00 H new ATOM 825 N LEU A 51 2.365 4.422 9.309 1.00 0.00 N ATOM 826 CA LEU A 51 1.347 5.473 9.405 1.00 0.00 C ATOM 827 C LEU A 51 0.185 5.004 10.279 1.00 0.00 C ATOM 828 O LEU A 51 -0.302 5.753 11.129 1.00 0.00 O ATOM 829 CB LEU A 51 0.843 5.844 7.999 1.00 0.00 C ATOM 830 CG LEU A 51 1.931 6.625 7.238 1.00 0.00 C ATOM 831 CD1 LEU A 51 1.461 6.880 5.803 1.00 0.00 C ATOM 832 CD2 LEU A 51 2.200 7.974 7.931 1.00 0.00 C ATOM 0 H LEU A 51 2.511 4.059 8.367 1.00 0.00 H new ATOM 0 HA LEU A 51 1.791 6.356 9.864 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.580 4.941 7.448 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.062 6.446 8.075 1.00 0.00 H new ATOM 0 HG LEU A 51 2.850 6.039 7.230 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.229 7.433 5.261 1.00 0.00 H new ATOM 0 HD12 LEU A 51 1.280 5.928 5.305 1.00 0.00 H new ATOM 0 HD13 LEU A 51 0.539 7.462 5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.971 8.517 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.283 8.564 7.948 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.536 7.798 8.953 1.00 0.00 H new ATOM 844 N ASN A 52 -0.242 3.755 10.067 1.00 0.00 N ATOM 845 CA ASN A 52 -1.338 3.163 10.842 1.00 0.00 C ATOM 846 C ASN A 52 -1.019 3.186 12.339 1.00 0.00 C ATOM 847 O ASN A 52 -1.849 3.594 13.153 1.00 0.00 O ATOM 848 CB ASN A 52 -1.552 1.711 10.382 1.00 0.00 C ATOM 849 CG ASN A 52 -2.601 1.003 11.242 1.00 0.00 C ATOM 850 OD1 ASN A 52 -3.860 1.288 11.088 1.00 0.00 O flip ATOM 851 ND2 ASN A 52 -2.259 0.169 12.079 1.00 0.00 N flip ATOM 0 H ASN A 52 0.156 3.133 9.363 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.244 3.746 10.675 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -1.867 1.701 9.339 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -0.608 1.168 10.435 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.272 -0.056 12.201 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.963 -0.298 12.651 1.00 0.00 H new ATOM 858 N ASP A 53 0.186 2.738 12.681 1.00 0.00 N ATOM 859 CA ASP A 53 0.621 2.695 14.074 1.00 0.00 C ATOM 860 C ASP A 53 0.670 4.093 14.685 1.00 0.00 C ATOM 861 O ASP A 53 0.315 4.278 15.853 1.00 0.00 O ATOM 862 CB ASP A 53 2.011 2.056 14.162 1.00 0.00 C ATOM 863 CG ASP A 53 2.409 1.835 15.624 1.00 0.00 C ATOM 864 OD1 ASP A 53 2.011 0.825 16.182 1.00 0.00 O ATOM 865 OD2 ASP A 53 3.104 2.682 16.166 1.00 0.00 O ATOM 0 H ASP A 53 0.878 2.400 12.013 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.101 2.100 14.633 1.00 0.00 H new ATOM 0 HB2 ASP A 53 2.014 1.104 13.630 1.00 0.00 H new ATOM 0 HB3 ASP A 53 2.744 2.697 13.673 1.00 0.00 H new ATOM 870 N ALA A 54 1.146 5.063 13.901 1.00 0.00 N ATOM 871 CA ALA A 54 1.279 6.433 14.390 1.00 0.00 C ATOM 872 C ALA A 54 -0.080 7.130 14.536 1.00 0.00 C ATOM 873 O ALA A 54 -0.378 7.702 15.589 1.00 0.00 O ATOM 874 CB ALA A 54 2.169 7.238 13.437 1.00 0.00 C ATOM 0 H ALA A 54 1.443 4.926 12.935 1.00 0.00 H new ATOM 0 HA ALA A 54 1.734 6.385 15.379 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.266 8.259 13.805 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.155 6.777 13.383 1.00 0.00 H new ATOM 0 HB3 ALA A 54 1.720 7.251 12.444 1.00 0.00 H new ATOM 880 N GLN A 55 -0.887 7.091 13.471 1.00 0.00 N ATOM 881 CA GLN A 55 -2.207 7.736 13.478 1.00 0.00 C ATOM 882 C GLN A 55 -3.163 7.062 14.467 1.00 0.00 C ATOM 883 O GLN A 55 -4.081 7.709 14.980 1.00 0.00 O ATOM 884 CB GLN A 55 -2.819 7.711 12.067 1.00 0.00 C ATOM 885 CG GLN A 55 -1.980 8.576 11.116 1.00 0.00 C ATOM 886 CD GLN A 55 -2.276 8.180 9.673 1.00 0.00 C ATOM 887 OE1 GLN A 55 -2.109 6.939 9.315 1.00 0.00 O flip ATOM 888 NE2 GLN A 55 -2.671 9.014 8.859 1.00 0.00 N flip ATOM 0 H GLN A 55 -0.652 6.622 12.596 1.00 0.00 H new ATOM 0 HA GLN A 55 -2.065 8.769 13.797 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -2.861 6.686 11.698 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -3.844 8.081 12.099 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -2.209 9.631 11.269 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -0.919 8.446 11.330 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -2.800 9.985 9.145 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.869 8.735 7.898 1.00 0.00 H new ATOM 897 N ALA A 56 -2.951 5.765 14.716 1.00 0.00 N ATOM 898 CA ALA A 56 -3.811 5.010 15.634 1.00 0.00 C ATOM 899 C ALA A 56 -3.833 5.654 17.030 1.00 0.00 C ATOM 900 O ALA A 56 -2.837 6.235 17.466 1.00 0.00 O ATOM 901 CB ALA A 56 -3.320 3.562 15.752 1.00 0.00 C ATOM 0 H ALA A 56 -2.197 5.219 14.298 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.822 5.022 15.227 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.967 3.013 16.436 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.345 3.088 14.771 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.299 3.554 16.133 1.00 0.00 H new ATOM 907 N PRO A 57 -4.950 5.554 17.732 1.00 0.00 N ATOM 908 CA PRO A 57 -5.103 6.132 19.103 1.00 0.00 C ATOM 909 C PRO A 57 -4.249 5.390 20.135 1.00 0.00 C ATOM 910 O PRO A 57 -3.865 4.238 19.918 1.00 0.00 O ATOM 911 CB PRO A 57 -6.600 5.987 19.405 1.00 0.00 C ATOM 912 CG PRO A 57 -7.080 4.878 18.529 1.00 0.00 C ATOM 913 CD PRO A 57 -6.186 4.875 17.293 1.00 0.00 C ATOM 0 HA PRO A 57 -4.764 7.167 19.152 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -6.767 5.756 20.457 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.134 6.913 19.193 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -7.023 3.922 19.049 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -8.123 5.028 18.251 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -5.982 3.860 16.953 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -6.655 5.402 16.462 1.00 0.00 H new ATOM 921 N LYS A 58 -3.961 6.074 21.250 1.00 0.00 N ATOM 922 CA LYS A 58 -3.150 5.510 22.345 1.00 0.00 C ATOM 923 C LYS A 58 -1.694 5.239 21.906 1.00 0.00 C ATOM 924 O LYS A 58 -0.912 4.824 22.749 1.00 0.00 O ATOM 925 CB LYS A 58 -3.791 4.211 22.880 1.00 0.00 C ATOM 926 CG LYS A 58 -5.207 4.501 23.409 1.00 0.00 C ATOM 927 CD LYS A 58 -5.776 3.257 24.112 1.00 0.00 C ATOM 928 CE LYS A 58 -6.075 2.155 23.086 1.00 0.00 C ATOM 929 NZ LYS A 58 -6.616 0.958 23.792 1.00 0.00 N ATOM 930 OXT LYS A 58 -1.376 5.459 20.746 1.00 0.00 O ATOM 0 H LYS A 58 -4.280 7.028 21.421 1.00 0.00 H new ATOM 0 HA LYS A 58 -3.124 6.253 23.142 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.836 3.465 22.087 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.175 3.793 23.676 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -5.179 5.340 24.105 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -5.859 4.792 22.585 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -5.064 2.891 24.852 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -6.687 3.520 24.650 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -6.794 2.513 22.350 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.167 1.892 22.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.820 0.209 23.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.915 0.613 24.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -7.491 1.215 24.291 1.00 0.00 H new TER 944 LYS A 58