USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 484 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 33 ASN : amide:sc= -0.141 X(o=-0.73,f=-0.88) USER MOD Set 1.2: A 34 GLN : amide:sc= -0.586 K(o=-0.73,f=-0.067) USER MOD Set 2.1: A 19 TYR OH : rot 157:sc= 0.841 USER MOD Set 2.2: A 23 GLN : amide:sc= -2.47 X(o=-1.6,f=-1.5) USER MOD Single : A 1 MET CE :methyl 179:sc= -0.259 (180deg=-0.261) USER MOD Single : A 1 MET N :NH3+ -165:sc= 0.772 (180deg=0.41) USER MOD Single : A 3 MET CE :methyl 164:sc= -1.77 (180deg=-2.98!) USER MOD Single : A 5 THR OG1 : rot -140:sc= 0.259 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -1 K(o=-1,f=-5.5!) USER MOD Single : A 14 GLN : amide:sc= -3.13! K(o=-3.1!,f=-0.33) USER MOD Single : A 20 MET CE :methyl 180:sc= -13.1! (180deg=-13.1!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 8:sc= 0.54 USER MOD Single : A 30 GLN : amide:sc= -0.478 X(o=-0.48,f=-0.6) USER MOD Single : A 31 GLN : amide:sc= -0.218 X(o=-0.22,f=-0.033) USER MOD Single : A 32 HIS : no HD1:sc= -0.0883 X(o=-0.088,f=-0.011) USER MOD Single : A 35 SER OG : rot 97:sc= -1.23! USER MOD Single : A 43 SER OG : rot 114:sc= 1.31 USER MOD Single : A 44 GLN : amide:sc= -2.92! C(o=-2.9!,f=-16!) USER MOD Single : A 58 ASN : amide:sc= -0.0359 X(o=-0.036,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.099 1.541 -2.414 1.00 0.00 N ATOM 2 CA MET A 1 1.437 1.346 -3.039 1.00 0.00 C ATOM 3 C MET A 1 1.717 -0.144 -3.140 1.00 0.00 C ATOM 4 O MET A 1 1.442 -0.898 -2.203 1.00 0.00 O ATOM 5 CB MET A 1 2.510 2.016 -2.173 1.00 0.00 C ATOM 6 CG MET A 1 2.602 3.503 -2.525 1.00 0.00 C ATOM 7 SD MET A 1 4.303 3.905 -2.997 1.00 0.00 S ATOM 8 CE MET A 1 4.333 3.008 -4.572 1.00 0.00 C ATOM 0 H1 MET A 1 -0.216 2.520 -2.567 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.584 0.886 -2.845 1.00 0.00 H new ATOM 0 H3 MET A 1 0.162 1.353 -1.393 1.00 0.00 H new ATOM 0 HA MET A 1 1.452 1.793 -4.033 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.266 1.897 -1.117 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.474 1.534 -2.334 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.921 3.737 -3.343 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.296 4.109 -1.672 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.305 3.141 -5.048 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.160 1.947 -4.390 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.553 3.396 -5.227 1.00 0.00 H new ATOM 18 N LEU A 2 2.256 -0.571 -4.276 1.00 0.00 N ATOM 19 CA LEU A 2 2.556 -1.978 -4.483 1.00 0.00 C ATOM 20 C LEU A 2 3.965 -2.180 -5.009 1.00 0.00 C ATOM 21 O LEU A 2 4.500 -1.328 -5.718 1.00 0.00 O ATOM 22 CB LEU A 2 1.587 -2.550 -5.495 1.00 0.00 C ATOM 23 CG LEU A 2 1.305 -3.993 -5.145 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.138 -4.105 -4.668 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.529 -4.835 -6.394 1.00 0.00 C ATOM 0 H LEU A 2 2.492 0.035 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 2 2.466 -2.482 -3.521 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.661 -1.975 -5.496 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.006 -2.481 -6.499 1.00 0.00 H new ATOM 0 HG LEU A 2 1.964 -4.346 -4.351 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.357 -5.141 -4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.281 -3.476 -3.789 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.810 -3.778 -5.461 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.331 -5.883 -6.167 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.855 -4.502 -7.183 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.561 -4.724 -6.727 1.00 0.00 H new ATOM 37 N MET A 3 4.534 -3.337 -4.698 1.00 0.00 N ATOM 38 CA MET A 3 5.861 -3.680 -5.179 1.00 0.00 C ATOM 39 C MET A 3 5.715 -4.534 -6.431 1.00 0.00 C ATOM 40 O MET A 3 5.035 -5.560 -6.409 1.00 0.00 O ATOM 41 CB MET A 3 6.642 -4.448 -4.107 1.00 0.00 C ATOM 42 CG MET A 3 8.147 -4.284 -4.344 1.00 0.00 C ATOM 43 SD MET A 3 8.618 -5.172 -5.846 1.00 0.00 S ATOM 44 CE MET A 3 10.229 -4.380 -6.075 1.00 0.00 C ATOM 0 H MET A 3 4.097 -4.051 -4.116 1.00 0.00 H new ATOM 0 HA MET A 3 6.413 -2.768 -5.409 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.378 -4.078 -3.116 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.373 -5.504 -4.135 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.398 -3.228 -4.439 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.705 -4.669 -3.490 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.826 -4.965 -6.775 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.087 -3.374 -6.471 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.746 -4.323 -5.117 1.00 0.00 H new ATOM 54 N ILE A 4 6.327 -4.094 -7.520 1.00 0.00 N ATOM 55 CA ILE A 4 6.226 -4.812 -8.785 1.00 0.00 C ATOM 56 C ILE A 4 7.513 -5.534 -9.118 1.00 0.00 C ATOM 57 O ILE A 4 7.541 -6.761 -9.246 1.00 0.00 O ATOM 58 CB ILE A 4 5.938 -3.822 -9.917 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.536 -3.242 -9.754 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.065 -4.509 -11.283 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.478 -4.325 -9.981 1.00 0.00 C ATOM 0 H ILE A 4 6.896 -3.248 -7.555 1.00 0.00 H new ATOM 0 HA ILE A 4 5.421 -5.540 -8.684 1.00 0.00 H new ATOM 0 HB ILE A 4 6.670 -3.016 -9.867 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.424 -2.820 -8.755 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.389 -2.427 -10.463 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.856 -3.788 -12.074 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.077 -4.896 -11.403 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.352 -5.331 -11.344 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.484 -3.894 -9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.580 -4.727 -10.989 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.616 -5.126 -9.255 1.00 0.00 H new ATOM 73 N THR A 5 8.557 -4.750 -9.320 1.00 0.00 N ATOM 74 CA THR A 5 9.839 -5.292 -9.715 1.00 0.00 C ATOM 75 C THR A 5 10.946 -4.334 -9.343 1.00 0.00 C ATOM 76 O THR A 5 10.732 -3.345 -8.643 1.00 0.00 O ATOM 77 CB THR A 5 9.849 -5.461 -11.248 1.00 0.00 C ATOM 78 OG1 THR A 5 11.031 -6.145 -11.653 1.00 0.00 O ATOM 79 CG2 THR A 5 9.812 -4.070 -11.894 1.00 0.00 C ATOM 0 H THR A 5 8.539 -3.735 -9.216 1.00 0.00 H new ATOM 0 HA THR A 5 9.995 -6.246 -9.211 1.00 0.00 H new ATOM 0 HB THR A 5 8.982 -6.043 -11.561 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.375 -5.743 -12.478 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.819 -4.172 -12.979 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.906 -3.549 -11.584 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.685 -3.499 -11.578 1.00 0.00 H new ATOM 87 N SER A 6 12.110 -4.611 -9.873 1.00 0.00 N ATOM 88 CA SER A 6 13.248 -3.760 -9.661 1.00 0.00 C ATOM 89 C SER A 6 14.085 -3.753 -10.915 1.00 0.00 C ATOM 90 O SER A 6 14.294 -4.790 -11.550 1.00 0.00 O ATOM 91 CB SER A 6 14.056 -4.218 -8.470 1.00 0.00 C ATOM 92 OG SER A 6 13.899 -5.622 -8.291 1.00 0.00 O ATOM 0 H SER A 6 12.293 -5.426 -10.458 1.00 0.00 H new ATOM 0 HA SER A 6 12.909 -2.747 -9.444 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.109 -3.977 -8.619 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.731 -3.689 -7.574 1.00 0.00 H new ATOM 0 HG SER A 6 14.426 -5.914 -7.518 1.00 0.00 H new ATOM 98 N PHE A 7 14.514 -2.576 -11.288 1.00 0.00 N ATOM 99 CA PHE A 7 15.279 -2.400 -12.498 1.00 0.00 C ATOM 100 C PHE A 7 16.737 -2.105 -12.213 1.00 0.00 C ATOM 101 O PHE A 7 17.064 -1.341 -11.304 1.00 0.00 O ATOM 102 CB PHE A 7 14.656 -1.255 -13.259 1.00 0.00 C ATOM 103 CG PHE A 7 13.273 -1.642 -13.743 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.933 -2.974 -14.006 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.330 -0.648 -13.931 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.654 -3.292 -14.471 1.00 0.00 C ATOM 107 CE2 PHE A 7 11.048 -0.961 -14.391 1.00 0.00 C ATOM 108 CZ PHE A 7 10.712 -2.279 -14.664 1.00 0.00 C ATOM 0 H PHE A 7 14.345 -1.716 -10.766 1.00 0.00 H new ATOM 0 HA PHE A 7 15.257 -3.322 -13.078 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.593 -0.375 -12.619 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.285 -0.987 -14.108 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.660 -3.757 -13.849 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.587 0.380 -13.720 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.394 -4.319 -14.681 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.319 -0.177 -14.534 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.723 -2.521 -15.025 1.00 0.00 H new ATOM 118 N ALA A 8 17.610 -2.702 -13.014 1.00 0.00 N ATOM 119 CA ALA A 8 19.038 -2.482 -12.867 1.00 0.00 C ATOM 120 C ALA A 8 19.313 -1.001 -12.997 1.00 0.00 C ATOM 121 O ALA A 8 20.306 -0.490 -12.480 1.00 0.00 O ATOM 122 CB ALA A 8 19.806 -3.230 -13.956 1.00 0.00 C ATOM 0 H ALA A 8 17.353 -3.339 -13.768 1.00 0.00 H new ATOM 0 HA ALA A 8 19.362 -2.849 -11.893 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.875 -3.055 -13.833 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.601 -4.298 -13.878 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.490 -2.871 -14.936 1.00 0.00 H new ATOM 128 N ASN A 9 18.410 -0.324 -13.697 1.00 0.00 N ATOM 129 CA ASN A 9 18.528 1.101 -13.911 1.00 0.00 C ATOM 130 C ASN A 9 17.250 1.809 -13.521 1.00 0.00 C ATOM 131 O ASN A 9 16.158 1.256 -13.617 1.00 0.00 O ATOM 132 CB ASN A 9 18.773 1.406 -15.386 1.00 0.00 C ATOM 133 CG ASN A 9 20.239 1.711 -15.641 1.00 0.00 C ATOM 134 OD1 ASN A 9 20.767 2.712 -15.152 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.923 0.915 -16.400 1.00 0.00 N ATOM 0 H ASN A 9 17.587 -0.748 -14.125 1.00 0.00 H new ATOM 0 HA ASN A 9 19.362 1.447 -13.301 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.464 0.556 -15.993 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.162 2.255 -15.692 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.904 1.115 -16.596 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.481 0.088 -16.802 1.00 0.00 H new ATOM 142 N PRO A 10 17.368 3.037 -13.157 1.00 0.00 N ATOM 143 CA PRO A 10 16.208 3.891 -12.824 1.00 0.00 C ATOM 144 C PRO A 10 15.608 4.421 -14.114 1.00 0.00 C ATOM 145 O PRO A 10 14.425 4.729 -14.190 1.00 0.00 O ATOM 146 CB PRO A 10 16.835 5.019 -12.025 1.00 0.00 C ATOM 147 CG PRO A 10 18.171 5.171 -12.656 1.00 0.00 C ATOM 148 CD PRO A 10 18.632 3.763 -13.004 1.00 0.00 C ATOM 0 HA PRO A 10 15.413 3.381 -12.280 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.250 5.936 -12.093 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.914 4.769 -10.967 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.113 5.794 -13.548 1.00 0.00 H new ATOM 0 HG3 PRO A 10 18.872 5.654 -11.975 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.222 3.745 -13.920 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.252 3.334 -12.217 1.00 0.00 H new ATOM 156 N ARG A 11 16.458 4.511 -15.139 1.00 0.00 N ATOM 157 CA ARG A 11 16.020 4.984 -16.446 1.00 0.00 C ATOM 158 C ARG A 11 14.994 4.014 -16.998 1.00 0.00 C ATOM 159 O ARG A 11 13.848 4.385 -17.240 1.00 0.00 O ATOM 160 CB ARG A 11 17.208 5.084 -17.403 1.00 0.00 C ATOM 161 CG ARG A 11 18.300 5.955 -16.787 1.00 0.00 C ATOM 162 CD ARG A 11 19.250 6.431 -17.890 1.00 0.00 C ATOM 163 NE ARG A 11 19.781 7.753 -17.552 1.00 0.00 N ATOM 164 CZ ARG A 11 20.598 8.413 -18.375 1.00 0.00 C ATOM 165 NH1 ARG A 11 20.972 7.859 -19.493 1.00 0.00 N ATOM 166 NH2 ARG A 11 21.009 9.622 -18.070 1.00 0.00 N ATOM 0 H ARG A 11 17.446 4.264 -15.087 1.00 0.00 H new ATOM 0 HA ARG A 11 15.578 5.975 -16.343 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.600 4.089 -17.615 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.885 5.508 -18.354 1.00 0.00 H new ATOM 0 HG2 ARG A 11 17.855 6.811 -16.280 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.851 5.390 -16.035 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.068 5.720 -18.010 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.723 6.474 -18.843 1.00 0.00 H new ATOM 0 HE ARG A 11 19.519 8.181 -16.664 1.00 0.00 H new ATOM 0 HH11 ARG A 11 20.640 6.925 -19.735 1.00 0.00 H new ATOM 0 HH12 ARG A 11 21.596 8.359 -20.126 1.00 0.00 H new ATOM 0 HH21 ARG A 11 20.704 10.060 -17.201 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.634 10.123 -18.702 1.00 0.00 H new ATOM 180 N VAL A 12 15.398 2.752 -17.141 1.00 0.00 N ATOM 181 CA VAL A 12 14.478 1.723 -17.611 1.00 0.00 C ATOM 182 C VAL A 12 13.233 1.774 -16.747 1.00 0.00 C ATOM 183 O VAL A 12 12.129 1.438 -17.172 1.00 0.00 O ATOM 184 CB VAL A 12 15.133 0.331 -17.508 1.00 0.00 C ATOM 185 CG1 VAL A 12 16.523 0.348 -18.148 1.00 0.00 C ATOM 186 CG2 VAL A 12 15.290 -0.067 -16.040 1.00 0.00 C ATOM 0 H VAL A 12 16.343 2.423 -16.941 1.00 0.00 H new ATOM 0 HA VAL A 12 14.222 1.901 -18.656 1.00 0.00 H new ATOM 0 HB VAL A 12 14.493 -0.383 -18.027 1.00 0.00 H new ATOM 0 HG11 VAL A 12 16.973 -0.642 -18.067 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.436 0.623 -19.199 1.00 0.00 H new ATOM 0 HG13 VAL A 12 17.151 1.075 -17.634 1.00 0.00 H new ATOM 0 HG21 VAL A 12 15.753 -1.052 -15.978 1.00 0.00 H new ATOM 0 HG22 VAL A 12 15.919 0.663 -15.530 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.310 -0.097 -15.564 1.00 0.00 H new ATOM 196 N ALA A 13 13.445 2.205 -15.515 1.00 0.00 N ATOM 197 CA ALA A 13 12.378 2.309 -14.551 1.00 0.00 C ATOM 198 C ALA A 13 11.532 3.532 -14.817 1.00 0.00 C ATOM 199 O ALA A 13 10.353 3.415 -15.149 1.00 0.00 O ATOM 200 CB ALA A 13 12.999 2.374 -13.146 1.00 0.00 C ATOM 0 H ALA A 13 14.359 2.490 -15.162 1.00 0.00 H new ATOM 0 HA ALA A 13 11.726 1.439 -14.628 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.207 2.453 -12.401 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.580 1.470 -12.963 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.651 3.245 -13.076 1.00 0.00 H new ATOM 206 N GLN A 14 12.135 4.695 -14.682 1.00 0.00 N ATOM 207 CA GLN A 14 11.419 5.927 -14.920 1.00 0.00 C ATOM 208 C GLN A 14 10.776 5.873 -16.296 1.00 0.00 C ATOM 209 O GLN A 14 9.731 6.469 -16.520 1.00 0.00 O ATOM 210 CB GLN A 14 12.359 7.124 -14.819 1.00 0.00 C ATOM 211 CG GLN A 14 12.947 7.210 -13.407 1.00 0.00 C ATOM 212 CD GLN A 14 14.334 7.843 -13.455 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.610 8.809 -12.744 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.232 7.349 -14.258 1.00 0.00 N ATOM 0 H GLN A 14 13.111 4.811 -14.411 1.00 0.00 H new ATOM 0 HA GLN A 14 10.645 6.043 -14.162 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.161 7.030 -15.551 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.819 8.042 -15.054 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.291 7.800 -12.767 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.008 6.214 -12.969 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.004 6.548 -14.847 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.164 7.763 -14.298 1.00 0.00 H new ATOM 223 N ALA A 15 11.399 5.131 -17.209 1.00 0.00 N ATOM 224 CA ALA A 15 10.857 4.982 -18.554 1.00 0.00 C ATOM 225 C ALA A 15 9.720 3.968 -18.527 1.00 0.00 C ATOM 226 O ALA A 15 8.633 4.227 -19.038 1.00 0.00 O ATOM 227 CB ALA A 15 11.945 4.513 -19.523 1.00 0.00 C ATOM 0 H ALA A 15 12.271 4.629 -17.043 1.00 0.00 H new ATOM 0 HA ALA A 15 10.483 5.948 -18.895 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.522 4.407 -20.522 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.752 5.246 -19.546 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.337 3.552 -19.192 1.00 0.00 H new ATOM 233 N PHE A 16 9.973 2.816 -17.910 1.00 0.00 N ATOM 234 CA PHE A 16 8.953 1.778 -17.807 1.00 0.00 C ATOM 235 C PHE A 16 7.731 2.327 -17.109 1.00 0.00 C ATOM 236 O PHE A 16 6.643 2.354 -17.672 1.00 0.00 O ATOM 237 CB PHE A 16 9.465 0.594 -16.999 1.00 0.00 C ATOM 238 CG PHE A 16 8.344 -0.397 -16.792 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.795 -1.070 -17.889 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.893 -0.684 -15.499 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.801 -2.032 -17.694 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.889 -1.637 -15.307 1.00 0.00 C ATOM 243 CZ PHE A 16 6.351 -2.317 -16.405 1.00 0.00 C ATOM 0 H PHE A 16 10.866 2.580 -17.478 1.00 0.00 H new ATOM 0 HA PHE A 16 8.705 1.453 -18.817 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.295 0.117 -17.520 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.846 0.935 -16.036 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.140 -0.846 -18.887 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.320 -0.170 -14.651 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.381 -2.555 -18.541 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.528 -1.849 -14.311 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.586 -3.064 -16.254 1.00 0.00 H new ATOM 253 N VAL A 17 7.915 2.757 -15.873 1.00 0.00 N ATOM 254 CA VAL A 17 6.811 3.298 -15.116 1.00 0.00 C ATOM 255 C VAL A 17 6.167 4.406 -15.920 1.00 0.00 C ATOM 256 O VAL A 17 4.948 4.492 -15.987 1.00 0.00 O ATOM 257 CB VAL A 17 7.300 3.818 -13.771 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.161 2.737 -13.116 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.130 5.075 -13.975 1.00 0.00 C ATOM 0 H VAL A 17 8.808 2.741 -15.381 1.00 0.00 H new ATOM 0 HA VAL A 17 6.074 2.518 -14.924 1.00 0.00 H new ATOM 0 HB VAL A 17 6.448 4.057 -13.134 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.520 3.093 -12.150 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.566 1.835 -12.972 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.012 2.511 -13.758 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.477 5.443 -13.009 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.989 4.846 -14.606 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.520 5.840 -14.456 1.00 0.00 H new ATOM 269 N ASP A 18 6.992 5.227 -16.567 1.00 0.00 N ATOM 270 CA ASP A 18 6.452 6.285 -17.400 1.00 0.00 C ATOM 271 C ASP A 18 5.631 5.619 -18.488 1.00 0.00 C ATOM 272 O ASP A 18 4.487 5.992 -18.753 1.00 0.00 O ATOM 273 CB ASP A 18 7.566 7.128 -18.030 1.00 0.00 C ATOM 274 CG ASP A 18 6.990 8.009 -19.126 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.561 9.105 -18.812 1.00 0.00 O ATOM 276 OD2 ASP A 18 6.982 7.582 -20.261 1.00 0.00 O ATOM 0 H ASP A 18 8.010 5.179 -16.530 1.00 0.00 H new ATOM 0 HA ASP A 18 5.844 6.959 -16.796 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.042 7.745 -17.268 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.338 6.478 -18.442 1.00 0.00 H new ATOM 281 N TYR A 19 6.214 4.585 -19.078 1.00 0.00 N ATOM 282 CA TYR A 19 5.521 3.824 -20.090 1.00 0.00 C ATOM 283 C TYR A 19 4.230 3.293 -19.466 1.00 0.00 C ATOM 284 O TYR A 19 3.132 3.578 -19.936 1.00 0.00 O ATOM 285 CB TYR A 19 6.396 2.654 -20.581 1.00 0.00 C ATOM 286 CG TYR A 19 5.515 1.454 -20.795 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.701 1.407 -21.922 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.462 0.427 -19.844 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.832 0.336 -22.112 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.597 -0.656 -20.037 1.00 0.00 C ATOM 291 CZ TYR A 19 3.774 -0.698 -21.172 1.00 0.00 C ATOM 292 OH TYR A 19 2.899 -1.746 -21.368 1.00 0.00 O ATOM 0 H TYR A 19 7.159 4.261 -18.871 1.00 0.00 H new ATOM 0 HA TYR A 19 5.299 4.455 -20.951 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.901 2.923 -21.509 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.172 2.428 -19.849 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.743 2.203 -22.651 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.087 0.471 -18.964 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.201 0.304 -22.988 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.563 -1.457 -19.314 1.00 0.00 H new ATOM 0 HH TYR A 19 3.210 -2.530 -20.868 1.00 0.00 H new ATOM 302 N MET A 20 4.378 2.544 -18.377 1.00 0.00 N ATOM 303 CA MET A 20 3.224 2.010 -17.674 1.00 0.00 C ATOM 304 C MET A 20 2.266 3.152 -17.399 1.00 0.00 C ATOM 305 O MET A 20 1.063 3.058 -17.639 1.00 0.00 O ATOM 306 CB MET A 20 3.660 1.374 -16.354 1.00 0.00 C ATOM 307 CG MET A 20 4.591 0.194 -16.638 1.00 0.00 C ATOM 308 SD MET A 20 4.058 -1.249 -15.699 1.00 0.00 S ATOM 309 CE MET A 20 2.424 -1.410 -16.425 1.00 0.00 C ATOM 0 H MET A 20 5.279 2.297 -17.968 1.00 0.00 H new ATOM 0 HA MET A 20 2.739 1.246 -18.282 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.169 2.111 -15.734 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.787 1.036 -15.795 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.588 -0.034 -17.704 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.615 0.455 -16.370 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.909 -2.260 -15.978 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.852 -0.501 -16.239 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.517 -1.567 -17.500 1.00 0.00 H new ATOM 319 N ALA A 21 2.836 4.244 -16.919 1.00 0.00 N ATOM 320 CA ALA A 21 2.075 5.441 -16.624 1.00 0.00 C ATOM 321 C ALA A 21 1.372 5.905 -17.888 1.00 0.00 C ATOM 322 O ALA A 21 0.224 6.347 -17.844 1.00 0.00 O ATOM 323 CB ALA A 21 3.017 6.522 -16.102 1.00 0.00 C ATOM 0 H ALA A 21 3.834 4.324 -16.724 1.00 0.00 H new ATOM 0 HA ALA A 21 1.326 5.234 -15.860 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.447 7.424 -15.879 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.508 6.170 -15.195 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.769 6.745 -16.859 1.00 0.00 H new ATOM 329 N THR A 22 2.047 5.744 -19.022 1.00 0.00 N ATOM 330 CA THR A 22 1.465 6.089 -20.296 1.00 0.00 C ATOM 331 C THR A 22 0.252 5.188 -20.474 1.00 0.00 C ATOM 332 O THR A 22 -0.810 5.610 -20.929 1.00 0.00 O ATOM 333 CB THR A 22 2.523 5.859 -21.391 1.00 0.00 C ATOM 334 OG1 THR A 22 2.734 7.057 -22.126 1.00 0.00 O ATOM 335 CG2 THR A 22 2.084 4.747 -22.336 1.00 0.00 C ATOM 0 H THR A 22 2.997 5.376 -19.075 1.00 0.00 H new ATOM 0 HA THR A 22 1.153 7.132 -20.355 1.00 0.00 H new ATOM 0 HB THR A 22 3.455 5.563 -20.910 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.410 6.901 -22.819 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.845 4.600 -23.103 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.952 3.823 -21.774 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.141 5.022 -22.809 1.00 0.00 H new ATOM 343 N GLN A 23 0.428 3.943 -20.038 1.00 0.00 N ATOM 344 CA GLN A 23 -0.632 2.948 -20.064 1.00 0.00 C ATOM 345 C GLN A 23 -1.670 3.325 -19.029 1.00 0.00 C ATOM 346 O GLN A 23 -2.700 2.664 -18.881 1.00 0.00 O ATOM 347 CB GLN A 23 -0.061 1.583 -19.691 1.00 0.00 C ATOM 348 CG GLN A 23 -0.732 0.475 -20.506 1.00 0.00 C ATOM 349 CD GLN A 23 -0.150 0.426 -21.914 1.00 0.00 C ATOM 350 OE1 GLN A 23 -0.706 1.030 -22.830 1.00 0.00 O ATOM 351 NE2 GLN A 23 0.929 -0.261 -22.144 1.00 0.00 N ATOM 0 H GLN A 23 1.310 3.599 -19.658 1.00 0.00 H new ATOM 0 HA GLN A 23 -1.072 2.907 -21.061 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.014 1.572 -19.869 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.210 1.399 -18.627 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.589 -0.486 -20.012 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.807 0.651 -20.555 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.388 -0.761 -21.382 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.317 -0.300 -23.086 1.00 0.00 H new ATOM 360 N GLY A 24 -1.360 4.372 -18.283 1.00 0.00 N ATOM 361 CA GLY A 24 -2.226 4.827 -17.221 1.00 0.00 C ATOM 362 C GLY A 24 -1.956 3.988 -15.990 1.00 0.00 C ATOM 363 O GLY A 24 -2.714 3.991 -15.022 1.00 0.00 O ATOM 0 H GLY A 24 -0.509 4.922 -18.398 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.044 5.881 -17.009 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.271 4.737 -17.519 1.00 0.00 H new ATOM 367 N VAL A 25 -0.851 3.273 -16.063 1.00 0.00 N ATOM 368 CA VAL A 25 -0.398 2.401 -15.003 1.00 0.00 C ATOM 369 C VAL A 25 0.760 3.068 -14.305 1.00 0.00 C ATOM 370 O VAL A 25 1.866 3.163 -14.828 1.00 0.00 O ATOM 371 CB VAL A 25 0.017 1.077 -15.620 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.253 0.082 -14.517 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.090 0.558 -16.552 1.00 0.00 C ATOM 0 H VAL A 25 -0.234 3.283 -16.875 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.184 2.213 -14.272 1.00 0.00 H new ATOM 0 HB VAL A 25 0.929 1.216 -16.201 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.552 -0.874 -14.947 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.043 0.447 -13.860 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.664 -0.049 -13.943 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.782 -0.392 -16.989 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.008 0.414 -15.982 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.266 1.283 -17.347 1.00 0.00 H new ATOM 383 N ILE A 26 0.462 3.590 -13.143 1.00 0.00 N ATOM 384 CA ILE A 26 1.432 4.336 -12.386 1.00 0.00 C ATOM 385 C ILE A 26 2.395 3.480 -11.580 1.00 0.00 C ATOM 386 O ILE A 26 2.037 2.929 -10.537 1.00 0.00 O ATOM 387 CB ILE A 26 0.697 5.259 -11.428 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.503 5.910 -12.130 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.664 6.333 -10.966 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.732 5.005 -12.005 1.00 0.00 C ATOM 0 H ILE A 26 -0.452 3.511 -12.698 1.00 0.00 H new ATOM 0 HA ILE A 26 2.033 4.880 -13.114 1.00 0.00 H new ATOM 0 HB ILE A 26 0.328 4.688 -10.576 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.711 6.884 -11.687 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.272 6.081 -13.181 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.156 7.008 -10.277 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.511 5.868 -10.461 1.00 0.00 H new ATOM 0 HG23 ILE A 26 2.021 6.897 -11.828 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.580 5.472 -12.505 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.523 4.041 -12.469 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.969 4.856 -10.951 1.00 0.00 H new ATOM 402 N LEU A 27 3.644 3.467 -12.017 1.00 0.00 N ATOM 403 CA LEU A 27 4.691 2.788 -11.278 1.00 0.00 C ATOM 404 C LEU A 27 5.524 3.870 -10.628 1.00 0.00 C ATOM 405 O LEU A 27 5.100 5.024 -10.573 1.00 0.00 O ATOM 406 CB LEU A 27 5.594 1.946 -12.164 1.00 0.00 C ATOM 407 CG LEU A 27 5.073 0.525 -12.228 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.461 0.318 -13.598 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.239 -0.446 -12.027 1.00 0.00 C ATOM 0 H LEU A 27 3.955 3.918 -12.877 1.00 0.00 H new ATOM 0 HA LEU A 27 4.233 2.107 -10.561 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.636 2.373 -13.166 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.611 1.952 -11.772 1.00 0.00 H new ATOM 0 HG LEU A 27 4.328 0.348 -11.452 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.076 -0.699 -13.675 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.646 1.027 -13.743 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.220 0.477 -14.364 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.871 -1.471 -12.072 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.980 -0.292 -12.811 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.698 -0.268 -11.054 1.00 0.00 H new ATOM 421 N THR A 28 6.708 3.522 -10.186 1.00 0.00 N ATOM 422 CA THR A 28 7.602 4.484 -9.575 1.00 0.00 C ATOM 423 C THR A 28 8.882 3.764 -9.193 1.00 0.00 C ATOM 424 O THR A 28 8.901 2.533 -9.129 1.00 0.00 O ATOM 425 CB THR A 28 6.960 5.103 -8.322 1.00 0.00 C ATOM 426 OG1 THR A 28 5.938 6.020 -8.694 1.00 0.00 O ATOM 427 CG2 THR A 28 8.009 5.846 -7.491 1.00 0.00 C ATOM 0 H THR A 28 7.080 2.574 -10.237 1.00 0.00 H new ATOM 0 HA THR A 28 7.811 5.289 -10.280 1.00 0.00 H new ATOM 0 HB THR A 28 6.533 4.294 -7.729 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.780 5.959 -9.659 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.536 6.277 -6.609 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.788 5.149 -7.181 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.451 6.642 -8.091 1.00 0.00 H new ATOM 435 N ILE A 29 9.942 4.515 -8.948 1.00 0.00 N ATOM 436 CA ILE A 29 11.207 3.905 -8.587 1.00 0.00 C ATOM 437 C ILE A 29 11.506 4.074 -7.105 1.00 0.00 C ATOM 438 O ILE A 29 11.764 5.180 -6.629 1.00 0.00 O ATOM 439 CB ILE A 29 12.351 4.513 -9.405 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.803 5.153 -10.687 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.347 3.410 -9.766 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.210 4.079 -11.600 1.00 0.00 C ATOM 0 H ILE A 29 9.952 5.534 -8.992 1.00 0.00 H new ATOM 0 HA ILE A 29 11.126 2.840 -8.806 1.00 0.00 H new ATOM 0 HB ILE A 29 12.848 5.283 -8.814 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.040 5.890 -10.437 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.601 5.683 -11.207 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.165 3.835 -10.349 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.744 2.965 -8.853 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.843 2.643 -10.354 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.824 4.545 -12.507 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.984 3.358 -11.864 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.399 3.568 -11.081 1.00 0.00 H new ATOM 454 N GLN A 30 11.512 2.959 -6.400 1.00 0.00 N ATOM 455 CA GLN A 30 11.831 2.944 -4.987 1.00 0.00 C ATOM 456 C GLN A 30 13.307 2.593 -4.864 1.00 0.00 C ATOM 457 O GLN A 30 13.870 1.990 -5.780 1.00 0.00 O ATOM 458 CB GLN A 30 10.976 1.905 -4.257 1.00 0.00 C ATOM 459 CG GLN A 30 9.657 2.535 -3.815 1.00 0.00 C ATOM 460 CD GLN A 30 9.919 3.644 -2.799 1.00 0.00 C ATOM 461 OE1 GLN A 30 10.617 3.422 -1.809 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.408 4.825 -2.984 1.00 0.00 N ATOM 0 H GLN A 30 11.297 2.041 -6.790 1.00 0.00 H new ATOM 0 HA GLN A 30 11.625 3.915 -4.536 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.782 1.056 -4.912 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.515 1.522 -3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.131 2.940 -4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.011 1.775 -3.376 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.830 5.008 -3.804 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.585 5.569 -2.309 1.00 0.00 H new ATOM 471 N GLN A 31 13.953 2.987 -3.780 1.00 0.00 N ATOM 472 CA GLN A 31 15.371 2.699 -3.649 1.00 0.00 C ATOM 473 C GLN A 31 15.679 1.828 -2.441 1.00 0.00 C ATOM 474 O GLN A 31 15.756 2.316 -1.316 1.00 0.00 O ATOM 475 CB GLN A 31 16.158 4.006 -3.538 1.00 0.00 C ATOM 476 CG GLN A 31 17.643 3.729 -3.786 1.00 0.00 C ATOM 477 CD GLN A 31 18.091 4.418 -5.071 1.00 0.00 C ATOM 478 OE1 GLN A 31 19.172 5.007 -5.118 1.00 0.00 O ATOM 479 NE2 GLN A 31 17.319 4.383 -6.121 1.00 0.00 N ATOM 0 H GLN A 31 13.534 3.492 -2.999 1.00 0.00 H new ATOM 0 HA GLN A 31 15.668 2.148 -4.541 1.00 0.00 H new ATOM 0 HB2 GLN A 31 15.786 4.730 -4.263 1.00 0.00 H new ATOM 0 HB3 GLN A 31 16.019 4.444 -2.550 1.00 0.00 H new ATOM 0 HG2 GLN A 31 18.235 4.089 -2.944 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.814 2.655 -3.860 1.00 0.00 H new ATOM 0 HE21 GLN A 31 16.424 3.895 -6.080 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.610 4.844 -6.983 1.00 0.00 H new ATOM 488 N HIS A 32 15.905 0.548 -2.692 1.00 0.00 N ATOM 489 CA HIS A 32 16.268 -0.387 -1.637 1.00 0.00 C ATOM 490 C HIS A 32 17.724 -0.738 -1.828 1.00 0.00 C ATOM 491 O HIS A 32 18.506 -0.786 -0.882 1.00 0.00 O ATOM 492 CB HIS A 32 15.429 -1.656 -1.725 1.00 0.00 C ATOM 493 CG HIS A 32 15.341 -2.307 -0.374 1.00 0.00 C ATOM 494 ND1 HIS A 32 15.815 -3.585 -0.145 1.00 0.00 N ATOM 495 CD2 HIS A 32 14.835 -1.870 0.823 1.00 0.00 C ATOM 496 CE1 HIS A 32 15.589 -3.872 1.151 1.00 0.00 C ATOM 497 NE2 HIS A 32 14.984 -2.859 1.786 1.00 0.00 N ATOM 0 H HIS A 32 15.843 0.131 -3.621 1.00 0.00 H new ATOM 0 HA HIS A 32 16.092 0.067 -0.662 1.00 0.00 H new ATOM 0 HB2 HIS A 32 14.430 -1.417 -2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 32 15.873 -2.346 -2.443 1.00 0.00 H new ATOM 0 HD2 HIS A 32 14.388 -0.902 0.992 1.00 0.00 H new ATOM 0 HE1 HIS A 32 15.862 -4.805 1.621 1.00 0.00 H new ATOM 0 HE2 HIS A 32 14.696 -2.822 2.764 1.00 0.00 H new ATOM 505 N ASN A 33 18.068 -0.957 -3.082 1.00 0.00 N ATOM 506 CA ASN A 33 19.429 -1.277 -3.468 1.00 0.00 C ATOM 507 C ASN A 33 19.601 -0.941 -4.938 1.00 0.00 C ATOM 508 O ASN A 33 20.647 -0.454 -5.363 1.00 0.00 O ATOM 509 CB ASN A 33 19.729 -2.756 -3.223 1.00 0.00 C ATOM 510 CG ASN A 33 21.055 -3.129 -3.875 1.00 0.00 C ATOM 511 OD1 ASN A 33 21.147 -4.148 -4.562 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.095 -2.366 -3.705 1.00 0.00 N ATOM 0 H ASN A 33 17.412 -0.918 -3.862 1.00 0.00 H new ATOM 0 HA ASN A 33 20.127 -0.694 -2.866 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.771 -2.955 -2.152 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.927 -3.372 -3.631 1.00 0.00 H new ATOM 0 HD21 ASN A 33 22.984 -2.612 -4.140 1.00 0.00 H new ATOM 0 HD22 ASN A 33 22.021 -1.522 -3.137 1.00 0.00 H new ATOM 519 N GLN A 34 18.543 -1.185 -5.698 1.00 0.00 N ATOM 520 CA GLN A 34 18.523 -0.891 -7.123 1.00 0.00 C ATOM 521 C GLN A 34 17.273 -0.076 -7.437 1.00 0.00 C ATOM 522 O GLN A 34 16.674 0.511 -6.538 1.00 0.00 O ATOM 523 CB GLN A 34 18.510 -2.191 -7.938 1.00 0.00 C ATOM 524 CG GLN A 34 19.572 -3.159 -7.398 1.00 0.00 C ATOM 525 CD GLN A 34 19.202 -4.596 -7.754 1.00 0.00 C ATOM 526 OE1 GLN A 34 19.636 -5.535 -7.086 1.00 0.00 O ATOM 527 NE2 GLN A 34 18.429 -4.826 -8.778 1.00 0.00 N ATOM 0 H GLN A 34 17.677 -1.591 -5.345 1.00 0.00 H new ATOM 0 HA GLN A 34 19.417 -0.326 -7.389 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.524 -2.653 -7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.704 -1.974 -8.988 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.547 -2.912 -7.818 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.654 -3.054 -6.316 1.00 0.00 H new ATOM 0 HE21 GLN A 34 18.070 -4.048 -9.331 1.00 0.00 H new ATOM 0 HE22 GLN A 34 18.183 -5.784 -9.026 1.00 0.00 H new ATOM 536 N SER A 35 16.873 -0.053 -8.699 1.00 0.00 N ATOM 537 CA SER A 35 15.679 0.685 -9.102 1.00 0.00 C ATOM 538 C SER A 35 14.431 -0.140 -8.845 1.00 0.00 C ATOM 539 O SER A 35 13.860 -0.732 -9.763 1.00 0.00 O ATOM 540 CB SER A 35 15.773 1.061 -10.578 1.00 0.00 C ATOM 541 OG SER A 35 17.135 1.014 -10.989 1.00 0.00 O ATOM 0 H SER A 35 17.353 -0.533 -9.461 1.00 0.00 H new ATOM 0 HA SER A 35 15.614 1.597 -8.509 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.176 0.375 -11.179 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.367 2.060 -10.737 1.00 0.00 H new ATOM 0 HG SER A 35 17.318 0.151 -11.416 1.00 0.00 H new ATOM 547 N ASP A 36 14.000 -0.167 -7.593 1.00 0.00 N ATOM 548 CA ASP A 36 12.802 -0.906 -7.245 1.00 0.00 C ATOM 549 C ASP A 36 11.621 -0.217 -7.871 1.00 0.00 C ATOM 550 O ASP A 36 11.315 0.929 -7.556 1.00 0.00 O ATOM 551 CB ASP A 36 12.625 -0.971 -5.738 1.00 0.00 C ATOM 552 CG ASP A 36 13.849 -1.608 -5.103 1.00 0.00 C ATOM 553 OD1 ASP A 36 14.091 -2.770 -5.367 1.00 0.00 O ATOM 554 OD2 ASP A 36 14.528 -0.926 -4.363 1.00 0.00 O ATOM 0 H ASP A 36 14.456 0.307 -6.813 1.00 0.00 H new ATOM 0 HA ASP A 36 12.886 -1.928 -7.616 1.00 0.00 H new ATOM 0 HB2 ASP A 36 12.476 0.031 -5.337 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.734 -1.549 -5.492 1.00 0.00 H new ATOM 559 N VAL A 37 10.971 -0.909 -8.769 1.00 0.00 N ATOM 560 CA VAL A 37 9.835 -0.347 -9.450 1.00 0.00 C ATOM 561 C VAL A 37 8.550 -0.765 -8.757 1.00 0.00 C ATOM 562 O VAL A 37 8.164 -1.936 -8.778 1.00 0.00 O ATOM 563 CB VAL A 37 9.845 -0.787 -10.909 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.621 0.437 -11.791 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.203 -1.418 -11.252 1.00 0.00 C ATOM 0 H VAL A 37 11.208 -1.862 -9.046 1.00 0.00 H new ATOM 0 HA VAL A 37 9.892 0.741 -9.418 1.00 0.00 H new ATOM 0 HB VAL A 37 9.057 -1.521 -11.077 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.626 0.136 -12.839 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.660 0.890 -11.548 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.417 1.161 -11.618 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.205 -1.731 -12.296 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.995 -0.687 -11.091 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.373 -2.284 -10.613 1.00 0.00 H new ATOM 575 N TRP A 38 7.910 0.202 -8.124 1.00 0.00 N ATOM 576 CA TRP A 38 6.677 -0.048 -7.398 1.00 0.00 C ATOM 577 C TRP A 38 5.484 0.383 -8.230 1.00 0.00 C ATOM 578 O TRP A 38 5.618 1.221 -9.116 1.00 0.00 O ATOM 579 CB TRP A 38 6.696 0.738 -6.088 1.00 0.00 C ATOM 580 CG TRP A 38 7.578 0.060 -5.104 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.855 -0.336 -5.307 1.00 0.00 C ATOM 582 CD2 TRP A 38 7.246 -0.305 -3.755 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.327 -0.917 -4.140 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.361 -0.921 -3.153 1.00 0.00 C ATOM 585 CE3 TRP A 38 6.083 -0.148 -3.011 1.00 0.00 C ATOM 586 CZ2 TRP A 38 8.312 -1.376 -1.836 1.00 0.00 C ATOM 587 CZ3 TRP A 38 6.019 -0.597 -1.700 1.00 0.00 C ATOM 588 CH2 TRP A 38 7.130 -1.211 -1.102 1.00 0.00 C ATOM 0 H TRP A 38 8.225 1.172 -8.098 1.00 0.00 H new ATOM 0 HA TRP A 38 6.595 -1.114 -7.188 1.00 0.00 H new ATOM 0 HB2 TRP A 38 7.050 1.753 -6.268 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.685 0.819 -5.688 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.413 -0.219 -6.224 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.268 -1.294 -4.025 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.222 0.327 -3.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.173 -1.849 -1.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.107 -0.473 -1.135 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.074 -1.555 -0.080 1.00 0.00 H new ATOM 599 N LEU A 39 4.319 -0.179 -7.930 1.00 0.00 N ATOM 600 CA LEU A 39 3.105 0.176 -8.648 1.00 0.00 C ATOM 601 C LEU A 39 2.210 1.018 -7.759 1.00 0.00 C ATOM 602 O LEU A 39 2.099 0.777 -6.553 1.00 0.00 O ATOM 603 CB LEU A 39 2.345 -1.075 -9.097 1.00 0.00 C ATOM 604 CG LEU A 39 1.008 -0.680 -9.719 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.234 0.003 -11.068 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.194 -1.937 -9.930 1.00 0.00 C ATOM 0 H LEU A 39 4.191 -0.878 -7.198 1.00 0.00 H new ATOM 0 HA LEU A 39 3.388 0.745 -9.533 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.941 -1.632 -9.820 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.178 -1.734 -8.245 1.00 0.00 H new ATOM 0 HG LEU A 39 0.486 0.012 -9.058 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.273 0.280 -11.501 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.839 0.898 -10.926 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.751 -0.682 -11.740 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.767 -1.678 -10.374 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.732 -2.611 -10.596 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.030 -2.429 -8.971 1.00 0.00 H new ATOM 618 N ALA A 40 1.565 1.993 -8.370 1.00 0.00 N ATOM 619 CA ALA A 40 0.652 2.873 -7.662 1.00 0.00 C ATOM 620 C ALA A 40 -0.761 2.503 -8.053 1.00 0.00 C ATOM 621 O ALA A 40 -1.698 2.595 -7.260 1.00 0.00 O ATOM 622 CB ALA A 40 0.924 4.318 -8.051 1.00 0.00 C ATOM 0 H ALA A 40 1.657 2.198 -9.365 1.00 0.00 H new ATOM 0 HA ALA A 40 0.788 2.766 -6.586 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.236 4.974 -7.517 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.950 4.578 -7.790 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.781 4.439 -9.125 1.00 0.00 H new ATOM 628 N ASP A 41 -0.889 2.059 -9.292 1.00 0.00 N ATOM 629 CA ASP A 41 -2.170 1.630 -9.816 1.00 0.00 C ATOM 630 C ASP A 41 -2.354 0.170 -9.483 1.00 0.00 C ATOM 631 O ASP A 41 -2.533 -0.634 -10.370 1.00 0.00 O ATOM 632 CB ASP A 41 -2.206 1.794 -11.338 1.00 0.00 C ATOM 633 CG ASP A 41 -3.636 2.044 -11.789 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.523 1.371 -11.293 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.833 2.911 -12.613 1.00 0.00 O ATOM 0 H ASP A 41 -0.117 1.987 -9.954 1.00 0.00 H new ATOM 0 HA ASP A 41 -2.962 2.235 -9.375 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.568 2.625 -11.640 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.813 0.899 -11.820 1.00 0.00 H new ATOM 640 N GLU A 42 -2.263 -0.172 -8.208 1.00 0.00 N ATOM 641 CA GLU A 42 -2.373 -1.566 -7.781 1.00 0.00 C ATOM 642 C GLU A 42 -3.370 -2.363 -8.605 1.00 0.00 C ATOM 643 O GLU A 42 -3.172 -3.559 -8.819 1.00 0.00 O ATOM 644 CB GLU A 42 -2.702 -1.609 -6.306 1.00 0.00 C ATOM 645 CG GLU A 42 -1.440 -1.169 -5.570 1.00 0.00 C ATOM 646 CD GLU A 42 -1.724 0.026 -4.681 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.262 0.993 -5.177 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.393 -0.038 -3.515 1.00 0.00 O ATOM 0 H GLU A 42 -2.114 0.492 -7.448 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.411 -2.049 -7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.537 -0.947 -6.075 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.998 -2.613 -6.003 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.059 -1.994 -4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.663 -0.915 -6.291 1.00 0.00 H new ATOM 655 N SER A 43 -4.386 -1.704 -9.118 1.00 0.00 N ATOM 656 CA SER A 43 -5.340 -2.375 -9.979 1.00 0.00 C ATOM 657 C SER A 43 -4.567 -3.016 -11.125 1.00 0.00 C ATOM 658 O SER A 43 -4.971 -4.014 -11.725 1.00 0.00 O ATOM 659 CB SER A 43 -6.279 -1.330 -10.551 1.00 0.00 C ATOM 660 OG SER A 43 -6.008 -0.072 -9.933 1.00 0.00 O ATOM 0 H SER A 43 -4.573 -0.714 -8.957 1.00 0.00 H new ATOM 0 HA SER A 43 -5.903 -3.128 -9.428 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.146 -1.255 -11.630 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.315 -1.619 -10.377 1.00 0.00 H new ATOM 0 HG SER A 43 -5.656 0.552 -10.602 1.00 0.00 H new ATOM 666 N GLN A 44 -3.453 -2.374 -11.411 1.00 0.00 N ATOM 667 CA GLN A 44 -2.538 -2.743 -12.467 1.00 0.00 C ATOM 668 C GLN A 44 -1.445 -3.679 -11.961 1.00 0.00 C ATOM 669 O GLN A 44 -0.666 -4.196 -12.746 1.00 0.00 O ATOM 670 CB GLN A 44 -1.892 -1.466 -12.991 1.00 0.00 C ATOM 671 CG GLN A 44 -2.937 -0.573 -13.662 1.00 0.00 C ATOM 672 CD GLN A 44 -3.715 -1.343 -14.725 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.168 -2.235 -15.370 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.958 -1.045 -14.954 1.00 0.00 N ATOM 0 H GLN A 44 -3.150 -1.549 -10.893 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.090 -3.265 -13.249 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.418 -0.928 -12.170 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.106 -1.715 -13.704 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.626 -0.186 -12.911 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.447 0.287 -14.117 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.412 -0.305 -14.419 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.480 -1.551 -15.669 1.00 0.00 H new ATOM 683 N ALA A 45 -1.371 -3.865 -10.653 1.00 0.00 N ATOM 684 CA ALA A 45 -0.344 -4.728 -10.062 1.00 0.00 C ATOM 685 C ALA A 45 -0.097 -5.935 -10.930 1.00 0.00 C ATOM 686 O ALA A 45 0.963 -6.087 -11.535 1.00 0.00 O ATOM 687 CB ALA A 45 -0.820 -5.211 -8.707 1.00 0.00 C ATOM 0 H ALA A 45 -2.003 -3.435 -9.978 1.00 0.00 H new ATOM 0 HA ALA A 45 0.577 -4.153 -9.970 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.060 -5.854 -8.262 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.997 -4.354 -8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.746 -5.773 -8.826 1.00 0.00 H new ATOM 693 N GLU A 46 -1.101 -6.773 -10.982 1.00 0.00 N ATOM 694 CA GLU A 46 -1.058 -7.978 -11.775 1.00 0.00 C ATOM 695 C GLU A 46 -0.629 -7.640 -13.190 1.00 0.00 C ATOM 696 O GLU A 46 0.172 -8.347 -13.803 1.00 0.00 O ATOM 697 CB GLU A 46 -2.462 -8.565 -11.790 1.00 0.00 C ATOM 698 CG GLU A 46 -3.428 -7.535 -12.404 1.00 0.00 C ATOM 699 CD GLU A 46 -4.873 -7.973 -12.194 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.162 -8.534 -11.151 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.677 -7.747 -13.081 1.00 0.00 O ATOM 0 H GLU A 46 -1.975 -6.639 -10.474 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.347 -8.691 -11.358 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.478 -9.488 -12.369 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.775 -8.818 -10.777 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -3.267 -6.558 -11.948 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.225 -7.426 -13.469 1.00 0.00 H new ATOM 708 N ARG A 47 -1.178 -6.542 -13.680 1.00 0.00 N ATOM 709 CA ARG A 47 -0.877 -6.053 -15.012 1.00 0.00 C ATOM 710 C ARG A 47 0.585 -5.757 -15.098 1.00 0.00 C ATOM 711 O ARG A 47 1.330 -6.396 -15.822 1.00 0.00 O ATOM 712 CB ARG A 47 -1.663 -4.769 -15.268 1.00 0.00 C ATOM 713 CG ARG A 47 -1.874 -4.569 -16.759 1.00 0.00 C ATOM 714 CD ARG A 47 -1.132 -3.304 -17.155 1.00 0.00 C ATOM 715 NE ARG A 47 -1.511 -2.865 -18.492 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.691 -2.288 -18.722 1.00 0.00 C ATOM 717 NH1 ARG A 47 -3.528 -2.104 -17.739 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.011 -1.902 -19.925 1.00 0.00 N ATOM 0 H ARG A 47 -1.844 -5.966 -13.165 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.151 -6.804 -15.753 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.627 -4.817 -14.761 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.126 -3.917 -14.852 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.498 -5.426 -17.318 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.936 -4.479 -16.988 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.347 -2.514 -16.436 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.058 -3.484 -17.120 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.861 -3.002 -19.266 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -3.280 -2.401 -16.795 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -4.431 -1.663 -17.914 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -2.358 -2.041 -20.696 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.915 -1.461 -20.096 1.00 0.00 H new ATOM 732 N VAL A 48 0.966 -4.786 -14.321 1.00 0.00 N ATOM 733 CA VAL A 48 2.327 -4.356 -14.237 1.00 0.00 C ATOM 734 C VAL A 48 3.228 -5.541 -13.962 1.00 0.00 C ATOM 735 O VAL A 48 4.066 -5.901 -14.783 1.00 0.00 O ATOM 736 CB VAL A 48 2.389 -3.340 -13.120 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.797 -2.803 -13.007 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.417 -2.224 -13.465 1.00 0.00 C ATOM 0 H VAL A 48 0.329 -4.264 -13.720 1.00 0.00 H new ATOM 0 HA VAL A 48 2.669 -3.910 -15.171 1.00 0.00 H new ATOM 0 HB VAL A 48 2.120 -3.788 -12.164 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.843 -2.070 -12.202 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.483 -3.622 -12.792 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.082 -2.329 -13.946 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.435 -1.470 -12.678 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.708 -1.768 -14.411 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.410 -2.633 -13.553 1.00 0.00 H new ATOM 748 N ARG A 49 3.043 -6.152 -12.809 1.00 0.00 N ATOM 749 CA ARG A 49 3.851 -7.305 -12.455 1.00 0.00 C ATOM 750 C ARG A 49 3.946 -8.256 -13.642 1.00 0.00 C ATOM 751 O ARG A 49 4.991 -8.858 -13.885 1.00 0.00 O ATOM 752 CB ARG A 49 3.258 -8.039 -11.252 1.00 0.00 C ATOM 753 CG ARG A 49 3.857 -7.498 -9.962 1.00 0.00 C ATOM 754 CD ARG A 49 4.357 -8.681 -9.145 1.00 0.00 C ATOM 755 NE ARG A 49 5.812 -8.800 -9.272 1.00 0.00 N ATOM 756 CZ ARG A 49 6.393 -9.891 -9.776 1.00 0.00 C ATOM 757 NH1 ARG A 49 5.670 -10.921 -10.140 1.00 0.00 N ATOM 758 NH2 ARG A 49 7.694 -9.927 -9.881 1.00 0.00 N ATOM 0 H ARG A 49 2.353 -5.877 -12.110 1.00 0.00 H new ATOM 0 HA ARG A 49 4.848 -6.955 -12.188 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.175 -7.916 -11.239 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.456 -9.108 -11.334 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.675 -6.812 -10.180 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.110 -6.936 -9.401 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.085 -8.551 -8.098 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.878 -9.598 -9.487 1.00 0.00 H new ATOM 0 HE ARG A 49 6.399 -8.025 -8.966 1.00 0.00 H new ATOM 0 HH11 ARG A 49 4.655 -10.893 -10.039 1.00 0.00 H new ATOM 0 HH12 ARG A 49 6.122 -11.751 -10.524 1.00 0.00 H new ATOM 0 HH21 ARG A 49 8.252 -9.128 -9.580 1.00 0.00 H new ATOM 0 HH22 ARG A 49 8.152 -10.754 -10.264 1.00 0.00 H new ATOM 772 N ALA A 50 2.854 -8.358 -14.394 1.00 0.00 N ATOM 773 CA ALA A 50 2.831 -9.209 -15.574 1.00 0.00 C ATOM 774 C ALA A 50 3.575 -8.502 -16.691 1.00 0.00 C ATOM 775 O ALA A 50 4.450 -9.082 -17.339 1.00 0.00 O ATOM 776 CB ALA A 50 1.389 -9.489 -16.005 1.00 0.00 C ATOM 0 H ALA A 50 1.981 -7.865 -14.207 1.00 0.00 H new ATOM 0 HA ALA A 50 3.309 -10.162 -15.347 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.391 -10.127 -16.889 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.858 -9.991 -15.196 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.890 -8.548 -16.237 1.00 0.00 H new ATOM 782 N GLU A 51 3.235 -7.231 -16.888 1.00 0.00 N ATOM 783 CA GLU A 51 3.881 -6.416 -17.898 1.00 0.00 C ATOM 784 C GLU A 51 5.354 -6.692 -17.891 1.00 0.00 C ATOM 785 O GLU A 51 5.919 -7.014 -18.916 1.00 0.00 O ATOM 786 CB GLU A 51 3.658 -4.928 -17.609 1.00 0.00 C ATOM 787 CG GLU A 51 2.186 -4.564 -17.854 1.00 0.00 C ATOM 788 CD GLU A 51 2.050 -3.662 -19.078 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.891 -3.748 -19.956 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.103 -2.897 -19.125 1.00 0.00 O ATOM 0 H GLU A 51 2.512 -6.747 -16.356 1.00 0.00 H new ATOM 0 HA GLU A 51 3.453 -6.662 -18.870 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.931 -4.704 -16.578 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.302 -4.324 -18.248 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.601 -5.472 -17.998 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.780 -4.059 -16.977 1.00 0.00 H new ATOM 797 N LEU A 52 5.972 -6.556 -16.731 1.00 0.00 N ATOM 798 CA LEU A 52 7.401 -6.773 -16.626 1.00 0.00 C ATOM 799 C LEU A 52 7.862 -7.892 -17.545 1.00 0.00 C ATOM 800 O LEU A 52 8.338 -7.624 -18.641 1.00 0.00 O ATOM 801 CB LEU A 52 7.826 -7.078 -15.196 1.00 0.00 C ATOM 802 CG LEU A 52 7.918 -5.795 -14.371 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.291 -5.192 -14.591 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.859 -4.773 -14.795 1.00 0.00 C ATOM 0 H LEU A 52 5.511 -6.299 -15.858 1.00 0.00 H new ATOM 0 HA LEU A 52 7.878 -5.843 -16.936 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.110 -7.760 -14.737 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.792 -7.584 -15.199 1.00 0.00 H new ATOM 0 HG LEU A 52 7.750 -6.041 -13.322 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.382 -4.273 -14.012 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.055 -5.900 -14.270 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.425 -4.968 -15.649 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.956 -3.874 -14.186 1.00 0.00 H new ATOM 0 HD22 LEU A 52 7.000 -4.517 -15.845 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.866 -5.200 -14.656 1.00 0.00 H new ATOM 816 N ALA A 53 7.732 -9.137 -17.096 1.00 0.00 N ATOM 817 CA ALA A 53 8.168 -10.283 -17.903 1.00 0.00 C ATOM 818 C ALA A 53 7.952 -10.028 -19.385 1.00 0.00 C ATOM 819 O ALA A 53 8.773 -10.424 -20.204 1.00 0.00 O ATOM 820 CB ALA A 53 7.413 -11.551 -17.508 1.00 0.00 C ATOM 0 H ALA A 53 7.334 -9.381 -16.189 1.00 0.00 H new ATOM 0 HA ALA A 53 9.233 -10.418 -17.712 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.756 -12.384 -18.121 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.599 -11.773 -16.457 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.345 -11.401 -17.663 1.00 0.00 H new ATOM 826 N ARG A 54 6.875 -9.338 -19.729 1.00 0.00 N ATOM 827 CA ARG A 54 6.624 -9.024 -21.131 1.00 0.00 C ATOM 828 C ARG A 54 7.485 -7.829 -21.483 1.00 0.00 C ATOM 829 O ARG A 54 8.278 -7.862 -22.408 1.00 0.00 O ATOM 830 CB ARG A 54 5.146 -8.717 -21.360 1.00 0.00 C ATOM 831 CG ARG A 54 4.339 -10.021 -21.270 1.00 0.00 C ATOM 832 CD ARG A 54 3.343 -9.938 -20.106 1.00 0.00 C ATOM 833 NE ARG A 54 2.007 -9.613 -20.582 1.00 0.00 N ATOM 834 CZ ARG A 54 1.281 -10.493 -21.256 1.00 0.00 C ATOM 835 NH1 ARG A 54 1.768 -11.668 -21.537 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.080 -10.182 -21.637 1.00 0.00 N ATOM 0 H ARG A 54 6.174 -8.991 -19.075 1.00 0.00 H new ATOM 0 HA ARG A 54 6.873 -9.874 -21.766 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.791 -8.004 -20.616 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.005 -8.255 -22.337 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.806 -10.194 -22.205 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.012 -10.866 -21.125 1.00 0.00 H new ATOM 0 HD2 ARG A 54 3.321 -10.889 -19.573 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.673 -9.181 -19.394 1.00 0.00 H new ATOM 0 HE ARG A 54 1.621 -8.688 -20.393 1.00 0.00 H new ATOM 0 HH11 ARG A 54 2.712 -11.914 -21.238 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.206 -12.342 -22.056 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -0.303 -9.262 -21.417 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.481 -10.857 -22.156 1.00 0.00 H new ATOM 850 N PHE A 55 7.351 -6.810 -20.665 1.00 0.00 N ATOM 851 CA PHE A 55 8.117 -5.587 -20.764 1.00 0.00 C ATOM 852 C PHE A 55 9.608 -5.904 -20.878 1.00 0.00 C ATOM 853 O PHE A 55 10.402 -5.093 -21.351 1.00 0.00 O ATOM 854 CB PHE A 55 7.807 -4.784 -19.499 1.00 0.00 C ATOM 855 CG PHE A 55 8.958 -3.944 -19.066 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.349 -2.867 -19.829 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.621 -4.255 -17.889 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.433 -2.087 -19.419 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.697 -3.494 -17.472 1.00 0.00 C ATOM 860 CZ PHE A 55 11.112 -2.402 -18.236 1.00 0.00 C ATOM 0 H PHE A 55 6.688 -6.808 -19.890 1.00 0.00 H new ATOM 0 HA PHE A 55 7.853 -5.015 -21.653 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.942 -4.146 -19.679 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.536 -5.468 -18.695 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.821 -2.626 -20.740 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.295 -5.096 -17.295 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.747 -1.242 -20.014 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.215 -3.744 -16.558 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.952 -1.803 -17.916 1.00 0.00 H new ATOM 870 N LEU A 56 9.981 -7.091 -20.426 1.00 0.00 N ATOM 871 CA LEU A 56 11.370 -7.520 -20.469 1.00 0.00 C ATOM 872 C LEU A 56 11.707 -8.082 -21.838 1.00 0.00 C ATOM 873 O LEU A 56 12.698 -7.693 -22.456 1.00 0.00 O ATOM 874 CB LEU A 56 11.607 -8.583 -19.398 1.00 0.00 C ATOM 875 CG LEU A 56 10.969 -8.150 -18.090 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.760 -8.707 -16.930 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.926 -6.629 -18.004 1.00 0.00 C ATOM 0 H LEU A 56 9.340 -7.775 -20.025 1.00 0.00 H new ATOM 0 HA LEU A 56 12.014 -6.661 -20.278 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.187 -9.536 -19.720 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.677 -8.738 -19.257 1.00 0.00 H new ATOM 0 HG LEU A 56 9.949 -8.533 -18.049 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.300 -8.395 -15.993 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.769 -9.796 -16.985 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.783 -8.333 -16.974 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.466 -6.331 -17.062 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.940 -6.233 -18.054 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.341 -6.234 -18.834 1.00 0.00 H new ATOM 889 N GLU A 57 10.876 -8.994 -22.313 1.00 0.00 N ATOM 890 CA GLU A 57 11.096 -9.595 -23.620 1.00 0.00 C ATOM 891 C GLU A 57 10.336 -8.830 -24.685 1.00 0.00 C ATOM 892 O GLU A 57 10.457 -9.128 -25.876 1.00 0.00 O ATOM 893 CB GLU A 57 10.609 -11.050 -23.649 1.00 0.00 C ATOM 894 CG GLU A 57 10.174 -11.524 -22.258 1.00 0.00 C ATOM 895 CD GLU A 57 10.359 -13.025 -22.170 1.00 0.00 C ATOM 896 OE1 GLU A 57 11.441 -13.452 -21.816 1.00 0.00 O ATOM 897 OE2 GLU A 57 9.422 -13.729 -22.487 1.00 0.00 O ATOM 0 H GLU A 57 10.050 -9.333 -21.820 1.00 0.00 H new ATOM 0 HA GLU A 57 12.168 -9.561 -23.815 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.774 -11.142 -24.343 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.405 -11.694 -24.022 1.00 0.00 H new ATOM 0 HG2 GLU A 57 10.764 -11.026 -21.489 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.131 -11.262 -22.080 1.00 0.00 H new ATOM 904 N ASN A 58 9.521 -7.885 -24.259 1.00 0.00 N ATOM 905 CA ASN A 58 8.713 -7.133 -25.206 1.00 0.00 C ATOM 906 C ASN A 58 8.267 -5.787 -24.646 1.00 0.00 C ATOM 907 O ASN A 58 7.080 -5.466 -24.657 1.00 0.00 O ATOM 908 CB ASN A 58 7.477 -7.955 -25.573 1.00 0.00 C ATOM 909 CG ASN A 58 7.643 -8.583 -26.948 1.00 0.00 C ATOM 910 OD1 ASN A 58 7.528 -7.897 -27.965 1.00 0.00 O ATOM 911 ND2 ASN A 58 7.900 -9.855 -27.046 1.00 0.00 N ATOM 0 H ASN A 58 9.400 -7.621 -23.281 1.00 0.00 H new ATOM 0 HA ASN A 58 9.328 -6.939 -26.085 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.317 -8.734 -24.828 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.593 -7.318 -25.562 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.006 -10.284 -27.965 1.00 0.00 H new ATOM 0 HD22 ASN A 58 7.995 -10.422 -26.204 1.00 0.00 H new ATOM 918 N PRO A 59 9.185 -4.979 -24.198 1.00 0.00 N ATOM 919 CA PRO A 59 8.852 -3.631 -23.689 1.00 0.00 C ATOM 920 C PRO A 59 8.233 -2.825 -24.810 1.00 0.00 C ATOM 921 O PRO A 59 7.939 -3.373 -25.877 1.00 0.00 O ATOM 922 CB PRO A 59 10.196 -3.031 -23.251 1.00 0.00 C ATOM 923 CG PRO A 59 11.257 -3.905 -23.838 1.00 0.00 C ATOM 924 CD PRO A 59 10.617 -5.261 -24.128 1.00 0.00 C ATOM 0 HA PRO A 59 8.139 -3.643 -22.864 1.00 0.00 H new ATOM 0 HB2 PRO A 59 10.298 -2.005 -23.605 1.00 0.00 H new ATOM 0 HB3 PRO A 59 10.273 -3.002 -22.164 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.656 -3.465 -24.752 1.00 0.00 H new ATOM 0 HG3 PRO A 59 12.092 -4.014 -23.146 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.985 -5.682 -25.063 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.842 -5.983 -23.343 1.00 0.00 H new ATOM 932 N ALA A 60 8.051 -1.535 -24.605 1.00 0.00 N ATOM 933 CA ALA A 60 7.481 -0.713 -25.658 1.00 0.00 C ATOM 934 C ALA A 60 6.004 -1.042 -25.839 1.00 0.00 C ATOM 935 O ALA A 60 5.151 -0.160 -25.779 1.00 0.00 O ATOM 936 CB ALA A 60 8.239 -0.976 -26.965 1.00 0.00 C ATOM 0 H ALA A 60 8.282 -1.042 -23.743 1.00 0.00 H new ATOM 0 HA ALA A 60 7.572 0.339 -25.387 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.816 -0.362 -27.760 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.291 -0.724 -26.832 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.149 -2.029 -27.232 1.00 0.00 H new ATOM 942 N ASP A 61 5.711 -2.321 -26.053 1.00 0.00 N ATOM 943 CA ASP A 61 4.331 -2.765 -26.235 1.00 0.00 C ATOM 944 C ASP A 61 3.692 -3.067 -24.886 1.00 0.00 C ATOM 945 O ASP A 61 4.164 -2.593 -23.854 1.00 0.00 O ATOM 946 CB ASP A 61 4.287 -4.017 -27.120 1.00 0.00 C ATOM 947 CG ASP A 61 2.992 -4.044 -27.918 1.00 0.00 C ATOM 948 OD1 ASP A 61 1.952 -4.232 -27.317 1.00 0.00 O ATOM 949 OD2 ASP A 61 3.053 -3.864 -29.121 1.00 0.00 O ATOM 0 H ASP A 61 6.406 -3.066 -26.105 1.00 0.00 H new ATOM 0 HA ASP A 61 3.773 -1.966 -26.722 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.141 -4.024 -27.797 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.362 -4.912 -26.502 1.00 0.00 H new ATOM 954 N LEU A 62 2.620 -3.849 -24.903 1.00 0.00 N ATOM 955 CA LEU A 62 1.918 -4.204 -23.675 1.00 0.00 C ATOM 956 C LEU A 62 1.937 -5.719 -23.457 1.00 0.00 C ATOM 957 O LEU A 62 2.857 -6.249 -22.830 1.00 0.00 O ATOM 958 CB LEU A 62 0.476 -3.690 -23.740 1.00 0.00 C ATOM 959 CG LEU A 62 0.024 -3.276 -22.341 1.00 0.00 C ATOM 960 CD1 LEU A 62 -1.355 -2.632 -22.432 1.00 0.00 C ATOM 961 CD2 LEU A 62 -0.039 -4.511 -21.442 1.00 0.00 C ATOM 0 H LEU A 62 2.218 -4.249 -25.751 1.00 0.00 H new ATOM 0 HA LEU A 62 2.426 -3.737 -22.832 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.410 -2.842 -24.422 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.181 -4.466 -24.132 1.00 0.00 H new ATOM 0 HG LEU A 62 0.731 -2.562 -21.919 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.684 -2.334 -21.436 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.305 -1.754 -23.076 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.064 -3.347 -22.849 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.361 -4.218 -20.443 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.749 -5.227 -21.857 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.948 -4.970 -21.385 1.00 0.00 H new ATOM 973 N ASP A 63 0.921 -6.408 -23.974 1.00 0.00 N ATOM 974 CA ASP A 63 0.826 -7.856 -23.828 1.00 0.00 C ATOM 975 C ASP A 63 1.529 -8.540 -24.988 1.00 0.00 C ATOM 976 O ASP A 63 2.393 -9.354 -24.736 1.00 0.00 O ATOM 977 CB ASP A 63 -0.641 -8.293 -23.806 1.00 0.00 C ATOM 978 CG ASP A 63 -1.362 -7.674 -22.617 1.00 0.00 C ATOM 979 OD1 ASP A 63 -0.984 -7.967 -21.496 1.00 0.00 O ATOM 980 OD2 ASP A 63 -2.287 -6.917 -22.844 1.00 0.00 O ATOM 0 H ASP A 63 0.154 -5.986 -24.497 1.00 0.00 H new ATOM 0 HA ASP A 63 1.302 -8.140 -22.889 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.130 -7.993 -24.733 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.702 -9.380 -23.751 1.00 0.00 H new TER 985 ASP A 63