USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=17 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 6 SER OG : rot -149:sc= 0.0145 USER MOD Set 1.2: A 34 GLN : amide:sc= 1.22 K(o=1.2,f=-3.6) USER MOD Single : A 1 MET CE :methyl -146:sc= -0.24 (180deg=-0.689) USER MOD Single : A 1 MET N :NH3+ -162:sc= 1.13 (180deg=0.875) USER MOD Single : A 3 MET CE :methyl -106:sc= -4.63 (180deg=-8.34!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.223 USER MOD Single : A 9 ASN : amide:sc= -0.347 K(o=-0.35,f=-3.3!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.621 F(o=-3.6!,f=-0.62) USER MOD Single : A 19 TYR OH : rot -165:sc= -4.33! USER MOD Single : A 20 MET CE :methyl 168:sc= -11.1! (180deg=-11.3!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.902 F(o=-1.6,f=-0.9) USER MOD Single : A 28 THR OG1 : rot 21:sc= 0.619 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.28! C(o=-2.3!,f=-1.3!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0228 F(o=-1.5!,f=-0.023) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -1.96 F(o=-2.6,f=-2) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.655 F(o=-1.3,f=-0.66) USER MOD Single : A 35 SER OG : rot 101:sc= 0.503 USER MOD Single : A 43 SER OG : rot 119:sc= 1.34 USER MOD Single : A 44 GLN : amide:sc= -2.67! C(o=-2.7!,f=-7.2!) USER MOD Single : A 58 ASN : amide:sc= 0.878 K(o=0.88,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.027 1.687 -2.569 1.00 0.00 N ATOM 2 CA MET A 1 1.388 1.433 -3.122 1.00 0.00 C ATOM 3 C MET A 1 1.616 -0.067 -3.205 1.00 0.00 C ATOM 4 O MET A 1 1.165 -0.827 -2.340 1.00 0.00 O ATOM 5 CB MET A 1 2.457 2.074 -2.226 1.00 0.00 C ATOM 6 CG MET A 1 2.542 3.577 -2.510 1.00 0.00 C ATOM 7 SD MET A 1 2.434 3.873 -4.295 1.00 0.00 S ATOM 8 CE MET A 1 3.892 2.920 -4.795 1.00 0.00 C ATOM 0 H1 MET A 1 -0.259 2.663 -2.786 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.651 1.024 -2.997 1.00 0.00 H new ATOM 0 H3 MET A 1 0.040 1.551 -1.538 1.00 0.00 H new ATOM 0 HA MET A 1 1.461 1.874 -4.116 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.213 1.906 -1.177 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.424 1.606 -2.407 1.00 0.00 H new ATOM 0 HG2 MET A 1 1.735 4.099 -1.996 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.479 3.977 -2.122 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.365 3.401 -5.652 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.600 2.876 -3.967 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.590 1.909 -5.068 1.00 0.00 H new ATOM 18 N LEU A 2 2.295 -0.499 -4.262 1.00 0.00 N ATOM 19 CA LEU A 2 2.547 -1.912 -4.469 1.00 0.00 C ATOM 20 C LEU A 2 3.912 -2.152 -5.095 1.00 0.00 C ATOM 21 O LEU A 2 4.356 -1.388 -5.953 1.00 0.00 O ATOM 22 CB LEU A 2 1.484 -2.442 -5.392 1.00 0.00 C ATOM 23 CG LEU A 2 1.382 -3.939 -5.239 1.00 0.00 C ATOM 24 CD1 LEU A 2 0.009 -4.279 -4.659 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.570 -4.554 -6.622 1.00 0.00 C ATOM 0 H LEU A 2 2.678 0.111 -4.985 1.00 0.00 H new ATOM 0 HA LEU A 2 2.528 -2.419 -3.504 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.525 -1.977 -5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.724 -2.187 -6.424 1.00 0.00 H new ATOM 0 HG LEU A 2 2.141 -4.333 -4.564 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.079 -5.359 -4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.104 -3.799 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.769 -3.922 -5.333 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.502 -5.639 -6.550 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.794 -4.186 -7.293 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.549 -4.277 -7.013 1.00 0.00 H new ATOM 37 N MET A 3 4.555 -3.235 -4.686 1.00 0.00 N ATOM 38 CA MET A 3 5.854 -3.591 -5.233 1.00 0.00 C ATOM 39 C MET A 3 5.653 -4.390 -6.519 1.00 0.00 C ATOM 40 O MET A 3 4.817 -5.298 -6.570 1.00 0.00 O ATOM 41 CB MET A 3 6.650 -4.414 -4.211 1.00 0.00 C ATOM 42 CG MET A 3 8.127 -4.001 -4.249 1.00 0.00 C ATOM 43 SD MET A 3 9.105 -5.361 -4.924 1.00 0.00 S ATOM 44 CE MET A 3 10.118 -4.372 -6.047 1.00 0.00 C ATOM 0 H MET A 3 4.200 -3.880 -3.980 1.00 0.00 H new ATOM 0 HA MET A 3 6.417 -2.685 -5.456 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.245 -4.259 -3.211 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.554 -5.477 -4.432 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.252 -3.108 -4.862 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.473 -3.751 -3.246 1.00 0.00 H new ATOM 0 HE1 MET A 3 9.787 -4.533 -7.073 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.016 -3.316 -5.795 1.00 0.00 H new ATOM 0 HE3 MET A 3 11.162 -4.669 -5.952 1.00 0.00 H new ATOM 54 N ILE A 4 6.395 -4.037 -7.563 1.00 0.00 N ATOM 55 CA ILE A 4 6.259 -4.722 -8.847 1.00 0.00 C ATOM 56 C ILE A 4 7.508 -5.505 -9.193 1.00 0.00 C ATOM 57 O ILE A 4 7.452 -6.706 -9.459 1.00 0.00 O ATOM 58 CB ILE A 4 6.027 -3.693 -9.965 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.636 -3.068 -9.818 1.00 0.00 C ATOM 60 CG2 ILE A 4 6.165 -4.362 -11.347 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.550 -4.130 -9.992 1.00 0.00 C ATOM 0 H ILE A 4 7.089 -3.290 -7.549 1.00 0.00 H new ATOM 0 HA ILE A 4 5.414 -5.406 -8.762 1.00 0.00 H new ATOM 0 HB ILE A 4 6.780 -2.909 -9.883 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.542 -2.601 -8.837 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.505 -2.280 -10.560 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.998 -3.621 -12.128 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.167 -4.779 -11.451 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.428 -5.160 -11.440 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.569 -3.668 -9.884 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.634 -4.577 -10.982 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.672 -4.903 -9.233 1.00 0.00 H new ATOM 73 N THR A 5 8.621 -4.801 -9.240 1.00 0.00 N ATOM 74 CA THR A 5 9.872 -5.406 -9.615 1.00 0.00 C ATOM 75 C THR A 5 10.970 -4.403 -9.364 1.00 0.00 C ATOM 76 O THR A 5 10.750 -3.362 -8.744 1.00 0.00 O ATOM 77 CB THR A 5 9.845 -5.758 -11.117 1.00 0.00 C ATOM 78 OG1 THR A 5 10.885 -6.680 -11.418 1.00 0.00 O ATOM 79 CG2 THR A 5 10.055 -4.486 -11.918 1.00 0.00 C ATOM 0 H THR A 5 8.679 -3.806 -9.021 1.00 0.00 H new ATOM 0 HA THR A 5 10.040 -6.314 -9.036 1.00 0.00 H new ATOM 0 HB THR A 5 8.886 -6.210 -11.370 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.861 -6.900 -12.373 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.038 -4.719 -12.983 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.260 -3.777 -11.690 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.018 -4.047 -11.658 1.00 0.00 H new ATOM 87 N SER A 6 12.126 -4.682 -9.901 1.00 0.00 N ATOM 88 CA SER A 6 13.218 -3.764 -9.785 1.00 0.00 C ATOM 89 C SER A 6 13.932 -3.703 -11.115 1.00 0.00 C ATOM 90 O SER A 6 14.023 -4.700 -11.829 1.00 0.00 O ATOM 91 CB SER A 6 14.157 -4.161 -8.666 1.00 0.00 C ATOM 92 OG SER A 6 14.132 -5.571 -8.485 1.00 0.00 O ATOM 0 H SER A 6 12.333 -5.535 -10.421 1.00 0.00 H new ATOM 0 HA SER A 6 12.840 -2.774 -9.530 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.171 -3.834 -8.898 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.865 -3.663 -7.742 1.00 0.00 H new ATOM 0 HG SER A 6 14.301 -5.783 -7.543 1.00 0.00 H new ATOM 98 N PHE A 7 14.375 -2.525 -11.471 1.00 0.00 N ATOM 99 CA PHE A 7 15.019 -2.332 -12.750 1.00 0.00 C ATOM 100 C PHE A 7 16.514 -2.170 -12.571 1.00 0.00 C ATOM 101 O PHE A 7 16.964 -1.422 -11.702 1.00 0.00 O ATOM 102 CB PHE A 7 14.414 -1.091 -13.384 1.00 0.00 C ATOM 103 CG PHE A 7 13.068 -1.429 -14.017 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.112 -2.205 -13.337 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.768 -0.953 -15.289 1.00 0.00 C ATOM 106 CE1 PHE A 7 10.883 -2.490 -13.941 1.00 0.00 C ATOM 107 CE2 PHE A 7 11.544 -1.250 -15.878 1.00 0.00 C ATOM 108 CZ PHE A 7 10.607 -2.017 -15.208 1.00 0.00 C ATOM 0 H PHE A 7 14.303 -1.685 -10.897 1.00 0.00 H new ATOM 0 HA PHE A 7 14.862 -3.198 -13.392 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.285 -0.314 -12.630 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.091 -0.693 -14.140 1.00 0.00 H new ATOM 0 HD1 PHE A 7 12.327 -2.581 -12.348 1.00 0.00 H new ATOM 0 HD2 PHE A 7 13.489 -0.350 -15.821 1.00 0.00 H new ATOM 0 HE1 PHE A 7 10.148 -3.081 -13.415 1.00 0.00 H new ATOM 0 HE2 PHE A 7 11.322 -0.879 -16.868 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.661 -2.245 -15.676 1.00 0.00 H new ATOM 118 N ALA A 8 17.280 -2.872 -13.398 1.00 0.00 N ATOM 119 CA ALA A 8 18.734 -2.791 -13.321 1.00 0.00 C ATOM 120 C ALA A 8 19.151 -1.339 -13.285 1.00 0.00 C ATOM 121 O ALA A 8 20.182 -0.984 -12.714 1.00 0.00 O ATOM 122 CB ALA A 8 19.363 -3.469 -14.536 1.00 0.00 C ATOM 0 H ALA A 8 16.924 -3.497 -14.122 1.00 0.00 H new ATOM 0 HA ALA A 8 19.073 -3.297 -12.417 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.449 -3.403 -14.468 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.065 -4.517 -14.563 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.025 -2.972 -15.445 1.00 0.00 H new ATOM 128 N ASN A 9 18.325 -0.509 -13.904 1.00 0.00 N ATOM 129 CA ASN A 9 18.576 0.919 -13.962 1.00 0.00 C ATOM 130 C ASN A 9 17.330 1.688 -13.581 1.00 0.00 C ATOM 131 O ASN A 9 16.216 1.255 -13.851 1.00 0.00 O ATOM 132 CB ASN A 9 18.954 1.332 -15.385 1.00 0.00 C ATOM 133 CG ASN A 9 20.450 1.557 -15.508 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.119 1.861 -14.520 1.00 0.00 O ATOM 135 ND2 ASN A 9 21.020 1.432 -16.669 1.00 0.00 N ATOM 0 H ASN A 9 17.470 -0.805 -14.375 1.00 0.00 H new ATOM 0 HA ASN A 9 19.388 1.142 -13.270 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.640 0.559 -16.087 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.422 2.244 -15.656 1.00 0.00 H new ATOM 0 HD21 ASN A 9 22.024 1.586 -16.763 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.464 1.180 -17.486 1.00 0.00 H new ATOM 142 N PRO A 10 17.493 2.843 -13.024 1.00 0.00 N ATOM 143 CA PRO A 10 16.351 3.729 -12.672 1.00 0.00 C ATOM 144 C PRO A 10 15.777 4.324 -13.944 1.00 0.00 C ATOM 145 O PRO A 10 14.582 4.603 -14.052 1.00 0.00 O ATOM 146 CB PRO A 10 16.999 4.806 -11.810 1.00 0.00 C ATOM 147 CG PRO A 10 18.391 4.878 -12.334 1.00 0.00 C ATOM 148 CD PRO A 10 18.781 3.448 -12.658 1.00 0.00 C ATOM 0 HA PRO A 10 15.532 3.223 -12.160 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.484 5.762 -11.907 1.00 0.00 H new ATOM 0 HB3 PRO A 10 16.981 4.539 -10.753 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.443 5.509 -13.221 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.066 5.310 -11.595 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.500 3.399 -13.476 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.236 2.948 -11.803 1.00 0.00 H new ATOM 156 N ARG A 11 16.665 4.498 -14.919 1.00 0.00 N ATOM 157 CA ARG A 11 16.286 5.040 -16.215 1.00 0.00 C ATOM 158 C ARG A 11 15.246 4.123 -16.835 1.00 0.00 C ATOM 159 O ARG A 11 14.124 4.545 -17.122 1.00 0.00 O ATOM 160 CB ARG A 11 17.512 5.139 -17.128 1.00 0.00 C ATOM 161 CG ARG A 11 18.750 5.530 -16.308 1.00 0.00 C ATOM 162 CD ARG A 11 19.957 5.679 -17.235 1.00 0.00 C ATOM 163 NE ARG A 11 21.195 5.478 -16.482 1.00 0.00 N ATOM 164 CZ ARG A 11 22.360 5.270 -17.099 1.00 0.00 C ATOM 165 NH1 ARG A 11 22.411 5.231 -18.400 1.00 0.00 N ATOM 166 NH2 ARG A 11 23.451 5.101 -16.403 1.00 0.00 N ATOM 0 H ARG A 11 17.655 4.270 -14.833 1.00 0.00 H new ATOM 0 HA ARG A 11 15.873 6.041 -16.090 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.682 4.184 -17.626 1.00 0.00 H new ATOM 0 HB3 ARG A 11 17.335 5.879 -17.909 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.567 6.466 -15.780 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.952 4.771 -15.552 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.894 4.954 -18.047 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.956 6.669 -17.691 1.00 0.00 H new ATOM 0 HE ARG A 11 21.167 5.497 -15.463 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.560 5.359 -18.948 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.302 5.072 -18.871 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.415 5.128 -15.384 1.00 0.00 H new ATOM 0 HH22 ARG A 11 24.340 4.942 -16.878 1.00 0.00 H new ATOM 180 N VAL A 12 15.609 2.855 -16.995 1.00 0.00 N ATOM 181 CA VAL A 12 14.677 1.883 -17.540 1.00 0.00 C ATOM 182 C VAL A 12 13.431 1.869 -16.670 1.00 0.00 C ATOM 183 O VAL A 12 12.308 1.715 -17.151 1.00 0.00 O ATOM 184 CB VAL A 12 15.315 0.478 -17.572 1.00 0.00 C ATOM 185 CG1 VAL A 12 16.600 0.507 -18.389 1.00 0.00 C ATOM 186 CG2 VAL A 12 15.646 -0.007 -16.157 1.00 0.00 C ATOM 0 H VAL A 12 16.529 2.483 -16.758 1.00 0.00 H new ATOM 0 HA VAL A 12 14.418 2.159 -18.562 1.00 0.00 H new ATOM 0 HB VAL A 12 14.596 -0.204 -18.026 1.00 0.00 H new ATOM 0 HG11 VAL A 12 17.043 -0.489 -18.406 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.376 0.822 -19.408 1.00 0.00 H new ATOM 0 HG13 VAL A 12 17.302 1.209 -17.938 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.094 -0.999 -16.208 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.347 0.685 -15.690 1.00 0.00 H new ATOM 0 HG23 VAL A 12 14.732 -0.052 -15.565 1.00 0.00 H new ATOM 196 N ALA A 13 13.659 2.043 -15.375 1.00 0.00 N ATOM 197 CA ALA A 13 12.588 2.060 -14.408 1.00 0.00 C ATOM 198 C ALA A 13 11.648 3.202 -14.726 1.00 0.00 C ATOM 199 O ALA A 13 10.479 2.995 -15.051 1.00 0.00 O ATOM 200 CB ALA A 13 13.171 2.252 -13.007 1.00 0.00 C ATOM 0 H ALA A 13 14.588 2.175 -14.975 1.00 0.00 H new ATOM 0 HA ALA A 13 12.043 1.117 -14.447 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.363 2.265 -12.275 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.852 1.432 -12.781 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.714 3.196 -12.965 1.00 0.00 H new ATOM 206 N GLN A 14 12.187 4.409 -14.641 1.00 0.00 N ATOM 207 CA GLN A 14 11.414 5.604 -14.926 1.00 0.00 C ATOM 208 C GLN A 14 10.753 5.482 -16.289 1.00 0.00 C ATOM 209 O GLN A 14 9.553 5.707 -16.426 1.00 0.00 O ATOM 210 CB GLN A 14 12.314 6.838 -14.895 1.00 0.00 C ATOM 211 CG GLN A 14 12.837 7.061 -13.477 1.00 0.00 C ATOM 212 CD GLN A 14 14.169 7.799 -13.535 1.00 0.00 C ATOM 213 OE1 GLN A 14 15.214 7.187 -14.000 1.00 0.00 O flip ATOM 214 NE2 GLN A 14 14.258 8.963 -13.147 1.00 0.00 N flip ATOM 0 H GLN A 14 13.156 4.585 -14.377 1.00 0.00 H new ATOM 0 HA GLN A 14 10.643 5.712 -14.163 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.149 6.708 -15.584 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.758 7.714 -15.229 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.115 7.637 -12.898 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.961 6.104 -12.969 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.436 9.443 -12.782 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.154 9.448 -13.191 1.00 0.00 H new ATOM 223 N ALA A 15 11.534 5.111 -17.294 1.00 0.00 N ATOM 224 CA ALA A 15 10.994 4.951 -18.638 1.00 0.00 C ATOM 225 C ALA A 15 9.841 3.950 -18.623 1.00 0.00 C ATOM 226 O ALA A 15 8.810 4.159 -19.265 1.00 0.00 O ATOM 227 CB ALA A 15 12.088 4.466 -19.595 1.00 0.00 C ATOM 0 H ALA A 15 12.532 4.917 -17.207 1.00 0.00 H new ATOM 0 HA ALA A 15 10.625 5.917 -18.983 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.671 4.351 -20.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.898 5.195 -19.621 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.474 3.507 -19.250 1.00 0.00 H new ATOM 233 N PHE A 16 10.025 2.863 -17.885 1.00 0.00 N ATOM 234 CA PHE A 16 8.999 1.835 -17.786 1.00 0.00 C ATOM 235 C PHE A 16 7.793 2.366 -17.059 1.00 0.00 C ATOM 236 O PHE A 16 6.701 2.432 -17.615 1.00 0.00 O ATOM 237 CB PHE A 16 9.546 0.640 -17.030 1.00 0.00 C ATOM 238 CG PHE A 16 8.455 -0.365 -16.758 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.927 -1.128 -17.802 1.00 0.00 C ATOM 240 CD2 PHE A 16 8.018 -0.574 -15.444 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.964 -2.108 -17.532 1.00 0.00 C ATOM 242 CE2 PHE A 16 7.049 -1.546 -15.179 1.00 0.00 C ATOM 243 CZ PHE A 16 6.527 -2.318 -16.221 1.00 0.00 C ATOM 0 H PHE A 16 10.871 2.671 -17.349 1.00 0.00 H new ATOM 0 HA PHE A 16 8.708 1.537 -18.793 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.343 0.172 -17.608 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.986 0.969 -16.089 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.261 -0.962 -18.816 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.429 0.015 -14.637 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.558 -2.702 -18.338 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.703 -1.701 -14.168 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.787 -3.076 -16.013 1.00 0.00 H new ATOM 253 N VAL A 17 7.990 2.751 -15.811 1.00 0.00 N ATOM 254 CA VAL A 17 6.889 3.281 -15.043 1.00 0.00 C ATOM 255 C VAL A 17 6.247 4.392 -15.845 1.00 0.00 C ATOM 256 O VAL A 17 5.026 4.514 -15.879 1.00 0.00 O ATOM 257 CB VAL A 17 7.378 3.792 -13.694 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.208 2.690 -13.033 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.247 5.020 -13.904 1.00 0.00 C ATOM 0 H VAL A 17 8.883 2.707 -15.320 1.00 0.00 H new ATOM 0 HA VAL A 17 6.155 2.499 -14.847 1.00 0.00 H new ATOM 0 HB VAL A 17 6.530 4.056 -13.062 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.568 3.037 -12.064 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.590 1.803 -12.894 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.058 2.444 -13.669 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.598 5.387 -12.939 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.103 4.758 -14.526 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.665 5.798 -14.398 1.00 0.00 H new ATOM 269 N ASP A 18 7.079 5.176 -16.527 1.00 0.00 N ATOM 270 CA ASP A 18 6.562 6.240 -17.367 1.00 0.00 C ATOM 271 C ASP A 18 5.726 5.592 -18.453 1.00 0.00 C ATOM 272 O ASP A 18 4.598 6.001 -18.718 1.00 0.00 O ATOM 273 CB ASP A 18 7.694 7.055 -18.004 1.00 0.00 C ATOM 274 CG ASP A 18 7.182 7.770 -19.246 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.231 8.518 -19.126 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.743 7.559 -20.305 1.00 0.00 O ATOM 0 H ASP A 18 8.096 5.093 -16.512 1.00 0.00 H new ATOM 0 HA ASP A 18 5.969 6.927 -16.763 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.078 7.781 -17.288 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.523 6.398 -18.268 1.00 0.00 H new ATOM 281 N TYR A 19 6.284 4.542 -19.049 1.00 0.00 N ATOM 282 CA TYR A 19 5.573 3.798 -20.070 1.00 0.00 C ATOM 283 C TYR A 19 4.273 3.290 -19.455 1.00 0.00 C ATOM 284 O TYR A 19 3.178 3.589 -19.931 1.00 0.00 O ATOM 285 CB TYR A 19 6.417 2.607 -20.563 1.00 0.00 C ATOM 286 CG TYR A 19 5.525 1.394 -20.680 1.00 0.00 C ATOM 287 CD1 TYR A 19 4.532 1.373 -21.659 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.654 0.318 -19.791 1.00 0.00 C ATOM 289 CE1 TYR A 19 3.668 0.282 -21.760 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.786 -0.781 -19.895 1.00 0.00 C ATOM 291 CZ TYR A 19 3.794 -0.793 -20.881 1.00 0.00 C ATOM 292 OH TYR A 19 2.942 -1.864 -21.000 1.00 0.00 O ATOM 0 H TYR A 19 7.220 4.193 -18.841 1.00 0.00 H new ATOM 0 HA TYR A 19 5.371 4.442 -20.926 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.868 2.838 -21.528 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.233 2.410 -19.868 1.00 0.00 H new ATOM 0 HD1 TYR A 19 4.431 2.204 -22.341 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.419 0.334 -19.028 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.901 0.270 -22.520 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.884 -1.615 -19.215 1.00 0.00 H new ATOM 0 HH TYR A 19 2.990 -2.412 -20.189 1.00 0.00 H new ATOM 302 N MET A 20 4.408 2.540 -18.370 1.00 0.00 N ATOM 303 CA MET A 20 3.246 2.023 -17.669 1.00 0.00 C ATOM 304 C MET A 20 2.311 3.186 -17.389 1.00 0.00 C ATOM 305 O MET A 20 1.117 3.140 -17.687 1.00 0.00 O ATOM 306 CB MET A 20 3.677 1.366 -16.360 1.00 0.00 C ATOM 307 CG MET A 20 4.681 0.247 -16.649 1.00 0.00 C ATOM 308 SD MET A 20 4.180 -1.255 -15.787 1.00 0.00 S ATOM 309 CE MET A 20 2.552 -1.425 -16.529 1.00 0.00 C ATOM 0 H MET A 20 5.305 2.279 -17.960 1.00 0.00 H new ATOM 0 HA MET A 20 2.740 1.272 -18.276 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.126 2.108 -15.700 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.808 0.962 -15.841 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.735 0.062 -17.722 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.678 0.547 -16.327 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.147 -2.410 -16.296 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.889 -0.656 -16.132 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.631 -1.312 -17.610 1.00 0.00 H new ATOM 319 N ALA A 21 2.889 4.242 -16.843 1.00 0.00 N ATOM 320 CA ALA A 21 2.147 5.446 -16.542 1.00 0.00 C ATOM 321 C ALA A 21 1.511 5.961 -17.821 1.00 0.00 C ATOM 322 O ALA A 21 0.413 6.519 -17.805 1.00 0.00 O ATOM 323 CB ALA A 21 3.097 6.486 -15.955 1.00 0.00 C ATOM 0 H ALA A 21 3.878 4.286 -16.599 1.00 0.00 H new ATOM 0 HA ALA A 21 1.363 5.240 -15.814 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.543 7.396 -15.726 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.546 6.095 -15.042 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.882 6.711 -16.677 1.00 0.00 H new ATOM 329 N THR A 22 2.187 5.726 -18.937 1.00 0.00 N ATOM 330 CA THR A 22 1.675 6.114 -20.224 1.00 0.00 C ATOM 331 C THR A 22 0.443 5.258 -20.486 1.00 0.00 C ATOM 332 O THR A 22 -0.572 5.723 -21.012 1.00 0.00 O ATOM 333 CB THR A 22 2.784 5.882 -21.260 1.00 0.00 C ATOM 334 OG1 THR A 22 3.117 7.112 -21.892 1.00 0.00 O ATOM 335 CG2 THR A 22 2.348 4.863 -22.302 1.00 0.00 C ATOM 0 H THR A 22 3.096 5.265 -18.966 1.00 0.00 H new ATOM 0 HA THR A 22 1.387 7.164 -20.275 1.00 0.00 H new ATOM 0 HB THR A 22 3.661 5.490 -20.745 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.826 6.960 -22.551 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.150 4.716 -23.025 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.122 3.916 -21.812 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.458 5.227 -22.816 1.00 0.00 H new ATOM 343 N GLN A 23 0.539 4.011 -20.034 1.00 0.00 N ATOM 344 CA GLN A 23 -0.561 3.065 -20.130 1.00 0.00 C ATOM 345 C GLN A 23 -1.614 3.458 -19.118 1.00 0.00 C ATOM 346 O GLN A 23 -2.677 2.846 -19.023 1.00 0.00 O ATOM 347 CB GLN A 23 -0.068 1.666 -19.782 1.00 0.00 C ATOM 348 CG GLN A 23 -0.930 0.619 -20.494 1.00 0.00 C ATOM 349 CD GLN A 23 -0.736 0.709 -22.004 1.00 0.00 C ATOM 350 OE1 GLN A 23 0.382 1.174 -22.488 1.00 0.00 O flip ATOM 351 NE2 GLN A 23 -1.629 0.347 -22.765 1.00 0.00 N flip ATOM 0 H GLN A 23 1.378 3.632 -19.594 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.964 3.073 -21.143 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.975 1.554 -20.078 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.111 1.513 -18.704 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.664 -0.379 -20.145 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -1.980 0.773 -20.246 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.504 -0.017 -22.388 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.496 0.410 -23.774 1.00 0.00 H new ATOM 360 N GLY A 24 -1.267 4.458 -18.326 1.00 0.00 N ATOM 361 CA GLY A 24 -2.129 4.924 -17.265 1.00 0.00 C ATOM 362 C GLY A 24 -1.875 4.076 -16.039 1.00 0.00 C ATOM 363 O GLY A 24 -2.576 4.163 -15.031 1.00 0.00 O ATOM 0 H GLY A 24 -0.385 4.964 -18.403 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.931 5.974 -17.048 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.174 4.853 -17.566 1.00 0.00 H new ATOM 367 N VAL A 25 -0.841 3.260 -16.160 1.00 0.00 N ATOM 368 CA VAL A 25 -0.411 2.368 -15.104 1.00 0.00 C ATOM 369 C VAL A 25 0.738 3.015 -14.375 1.00 0.00 C ATOM 370 O VAL A 25 1.860 3.070 -14.865 1.00 0.00 O ATOM 371 CB VAL A 25 0.016 1.051 -15.729 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.209 0.032 -14.631 1.00 0.00 C ATOM 373 CG2 VAL A 25 -1.058 0.565 -16.717 1.00 0.00 C ATOM 0 H VAL A 25 -0.272 3.200 -17.005 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.216 2.175 -14.395 1.00 0.00 H new ATOM 0 HB VAL A 25 0.951 1.187 -16.273 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.516 -0.919 -15.067 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.978 0.381 -13.942 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.728 -0.102 -14.090 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.744 -0.380 -17.160 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.001 0.422 -16.189 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.192 1.308 -17.503 1.00 0.00 H new ATOM 383 N ILE A 26 0.426 3.558 -13.226 1.00 0.00 N ATOM 384 CA ILE A 26 1.409 4.279 -12.461 1.00 0.00 C ATOM 385 C ILE A 26 2.336 3.400 -11.653 1.00 0.00 C ATOM 386 O ILE A 26 1.925 2.739 -10.699 1.00 0.00 O ATOM 387 CB ILE A 26 0.720 5.251 -11.515 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.552 5.815 -12.161 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.689 6.380 -11.217 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.729 4.872 -11.883 1.00 0.00 C ATOM 0 H ILE A 26 -0.500 3.514 -12.801 1.00 0.00 H new ATOM 0 HA ILE A 26 2.023 4.800 -13.195 1.00 0.00 H new ATOM 0 HB ILE A 26 0.435 4.738 -10.596 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.765 6.807 -11.763 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.408 5.927 -13.236 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.220 7.093 -10.539 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.588 5.975 -10.752 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.957 6.884 -12.146 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.633 5.273 -12.342 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.514 3.889 -12.302 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.878 4.783 -10.807 1.00 0.00 H new ATOM 402 N LEU A 27 3.607 3.483 -11.999 1.00 0.00 N ATOM 403 CA LEU A 27 4.645 2.789 -11.270 1.00 0.00 C ATOM 404 C LEU A 27 5.488 3.851 -10.592 1.00 0.00 C ATOM 405 O LEU A 27 5.067 5.001 -10.510 1.00 0.00 O ATOM 406 CB LEU A 27 5.541 1.967 -12.178 1.00 0.00 C ATOM 407 CG LEU A 27 5.028 0.547 -12.289 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.516 0.359 -13.702 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.184 -0.424 -12.015 1.00 0.00 C ATOM 0 H LEU A 27 3.945 4.031 -12.790 1.00 0.00 H new ATOM 0 HA LEU A 27 4.183 2.100 -10.563 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.582 2.423 -13.167 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.558 1.962 -11.787 1.00 0.00 H new ATOM 0 HG LEU A 27 4.232 0.356 -11.570 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.137 -0.656 -13.820 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.713 1.071 -13.896 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.329 0.527 -14.409 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.824 -1.450 -12.093 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.977 -0.261 -12.745 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.574 -0.252 -11.012 1.00 0.00 H new ATOM 421 N THR A 28 6.681 3.489 -10.155 1.00 0.00 N ATOM 422 CA THR A 28 7.581 4.445 -9.528 1.00 0.00 C ATOM 423 C THR A 28 8.839 3.726 -9.067 1.00 0.00 C ATOM 424 O THR A 28 8.819 2.515 -8.840 1.00 0.00 O ATOM 425 CB THR A 28 6.909 5.128 -8.325 1.00 0.00 C ATOM 426 OG1 THR A 28 6.006 6.128 -8.778 1.00 0.00 O ATOM 427 CG2 THR A 28 7.961 5.791 -7.426 1.00 0.00 C ATOM 0 H THR A 28 7.051 2.541 -10.222 1.00 0.00 H new ATOM 0 HA THR A 28 7.836 5.212 -10.260 1.00 0.00 H new ATOM 0 HB THR A 28 6.373 4.367 -7.758 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.758 5.948 -9.709 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.467 6.269 -6.580 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.656 5.035 -7.061 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.508 6.540 -7.998 1.00 0.00 H new ATOM 435 N ILE A 29 9.922 4.472 -8.920 1.00 0.00 N ATOM 436 CA ILE A 29 11.179 3.896 -8.476 1.00 0.00 C ATOM 437 C ILE A 29 11.347 4.118 -6.975 1.00 0.00 C ATOM 438 O ILE A 29 11.313 5.254 -6.504 1.00 0.00 O ATOM 439 CB ILE A 29 12.344 4.542 -9.239 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.838 5.197 -10.533 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.381 3.479 -9.596 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.197 4.143 -11.446 1.00 0.00 C ATOM 0 H ILE A 29 9.955 5.475 -9.101 1.00 0.00 H new ATOM 0 HA ILE A 29 11.175 2.825 -8.677 1.00 0.00 H new ATOM 0 HB ILE A 29 12.795 5.302 -8.601 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.111 5.974 -10.296 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.665 5.682 -11.051 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.206 3.943 -10.137 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.759 3.019 -8.683 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.919 2.716 -10.223 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.842 4.620 -12.360 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.936 3.382 -11.697 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.357 3.677 -10.930 1.00 0.00 H new ATOM 454 N GLN A 30 11.516 3.033 -6.233 1.00 0.00 N ATOM 455 CA GLN A 30 11.675 3.122 -4.787 1.00 0.00 C ATOM 456 C GLN A 30 13.153 3.110 -4.417 1.00 0.00 C ATOM 457 O GLN A 30 13.931 2.323 -4.958 1.00 0.00 O ATOM 458 CB GLN A 30 10.953 1.945 -4.117 1.00 0.00 C ATOM 459 CG GLN A 30 9.463 2.259 -3.934 1.00 0.00 C ATOM 460 CD GLN A 30 9.262 3.586 -3.205 1.00 0.00 C ATOM 461 OE1 GLN A 30 9.294 4.705 -3.871 1.00 0.00 O flip ATOM 462 NE2 GLN A 30 9.058 3.602 -1.991 1.00 0.00 N flip ATOM 0 H GLN A 30 11.547 2.084 -6.606 1.00 0.00 H new ATOM 0 HA GLN A 30 11.238 4.057 -4.437 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.069 1.047 -4.724 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.408 1.736 -3.149 1.00 0.00 H new ATOM 0 HG2 GLN A 30 8.975 2.299 -4.908 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.986 1.456 -3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.032 2.728 -1.467 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.915 4.490 -1.510 1.00 0.00 H new ATOM 471 N GLN A 31 13.531 3.993 -3.503 1.00 0.00 N ATOM 472 CA GLN A 31 14.917 4.082 -3.073 1.00 0.00 C ATOM 473 C GLN A 31 15.337 2.803 -2.371 1.00 0.00 C ATOM 474 O GLN A 31 14.779 2.428 -1.339 1.00 0.00 O ATOM 475 CB GLN A 31 15.108 5.270 -2.136 1.00 0.00 C ATOM 476 CG GLN A 31 16.597 5.428 -1.816 1.00 0.00 C ATOM 477 CD GLN A 31 16.771 6.377 -0.642 1.00 0.00 C ATOM 478 OE1 GLN A 31 15.721 6.942 -0.126 1.00 0.00 O flip ATOM 479 NE2 GLN A 31 17.889 6.604 -0.177 1.00 0.00 N flip ATOM 0 H GLN A 31 12.901 4.654 -3.048 1.00 0.00 H new ATOM 0 HA GLN A 31 15.540 4.223 -3.956 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.726 6.179 -2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 31 14.541 5.118 -1.218 1.00 0.00 H new ATOM 0 HG2 GLN A 31 17.033 4.457 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.127 5.811 -2.688 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.711 6.159 -0.585 1.00 0.00 H new ATOM 0 HE22 GLN A 31 17.993 7.237 0.616 1.00 0.00 H new ATOM 488 N HIS A 32 16.337 2.160 -2.946 1.00 0.00 N ATOM 489 CA HIS A 32 16.885 0.916 -2.419 1.00 0.00 C ATOM 490 C HIS A 32 18.257 0.693 -3.050 1.00 0.00 C ATOM 491 O HIS A 32 18.795 1.593 -3.700 1.00 0.00 O ATOM 492 CB HIS A 32 15.969 -0.263 -2.775 1.00 0.00 C ATOM 493 CG HIS A 32 14.715 -0.224 -1.944 1.00 0.00 C ATOM 494 ND1 HIS A 32 13.405 0.030 -2.276 1.00 0.00 N flip ATOM 495 CD2 HIS A 32 14.715 -0.475 -0.580 1.00 0.00 C flip ATOM 496 CE1 HIS A 32 12.603 -0.075 -1.143 1.00 0.00 C flip ATOM 497 NE2 HIS A 32 13.442 -0.371 -0.148 1.00 0.00 N flip ATOM 0 H HIS A 32 16.797 2.485 -3.797 1.00 0.00 H new ATOM 0 HA HIS A 32 16.965 0.982 -1.334 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.712 -0.225 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.494 -1.203 -2.608 1.00 0.00 H new ATOM 0 HD2 HIS A 32 15.577 -0.711 0.026 1.00 0.00 H new ATOM 0 HE1 HIS A 32 11.533 0.055 -1.082 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.155 -0.503 0.822 1.00 0.00 H new ATOM 505 N ASN A 33 18.808 -0.506 -2.893 1.00 0.00 N ATOM 506 CA ASN A 33 20.103 -0.822 -3.495 1.00 0.00 C ATOM 507 C ASN A 33 19.902 -1.223 -4.954 1.00 0.00 C ATOM 508 O ASN A 33 20.734 -1.912 -5.553 1.00 0.00 O ATOM 509 CB ASN A 33 20.792 -1.960 -2.735 1.00 0.00 C ATOM 510 CG ASN A 33 22.232 -2.125 -3.226 1.00 0.00 C ATOM 511 OD1 ASN A 33 22.959 -1.071 -3.474 1.00 0.00 O flip ATOM 512 ND2 ASN A 33 22.708 -3.251 -3.390 1.00 0.00 N flip ATOM 0 H ASN A 33 18.387 -1.268 -2.362 1.00 0.00 H new ATOM 0 HA ASN A 33 20.738 0.062 -3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.786 -1.749 -1.666 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.242 -2.890 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 33 22.142 -4.077 -3.197 1.00 0.00 H new ATOM 0 HD22 ASN A 33 23.668 -3.356 -3.719 1.00 0.00 H new ATOM 519 N GLN A 34 18.778 -0.786 -5.514 1.00 0.00 N ATOM 520 CA GLN A 34 18.428 -1.072 -6.902 1.00 0.00 C ATOM 521 C GLN A 34 17.103 -0.387 -7.228 1.00 0.00 C ATOM 522 O GLN A 34 16.309 -0.105 -6.327 1.00 0.00 O ATOM 523 CB GLN A 34 18.321 -2.588 -7.165 1.00 0.00 C ATOM 524 CG GLN A 34 17.885 -3.344 -5.901 1.00 0.00 C ATOM 525 CD GLN A 34 16.413 -3.715 -6.006 1.00 0.00 C ATOM 526 OE1 GLN A 34 16.080 -4.850 -6.357 1.00 0.00 O ATOM 527 NE2 GLN A 34 15.509 -2.821 -5.734 1.00 0.00 N ATOM 0 H GLN A 34 18.085 -0.224 -5.019 1.00 0.00 H new ATOM 0 HA GLN A 34 19.220 -0.688 -7.545 1.00 0.00 H new ATOM 0 HB2 GLN A 34 17.605 -2.771 -7.966 1.00 0.00 H new ATOM 0 HB3 GLN A 34 19.284 -2.969 -7.505 1.00 0.00 H new ATOM 0 HG2 GLN A 34 18.488 -4.243 -5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.052 -2.725 -5.020 1.00 0.00 H new ATOM 0 HE21 GLN A 34 15.789 -1.884 -5.444 1.00 0.00 H new ATOM 0 HE22 GLN A 34 14.520 -3.057 -5.810 1.00 0.00 H new ATOM 536 N SER A 35 16.872 -0.105 -8.506 1.00 0.00 N ATOM 537 CA SER A 35 15.649 0.569 -8.929 1.00 0.00 C ATOM 538 C SER A 35 14.406 -0.267 -8.646 1.00 0.00 C ATOM 539 O SER A 35 13.862 -0.898 -9.554 1.00 0.00 O ATOM 540 CB SER A 35 15.742 0.882 -10.424 1.00 0.00 C ATOM 541 OG SER A 35 17.104 0.800 -10.836 1.00 0.00 O ATOM 0 H SER A 35 17.514 -0.332 -9.266 1.00 0.00 H new ATOM 0 HA SER A 35 15.553 1.491 -8.355 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.134 0.179 -10.993 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.348 1.878 -10.624 1.00 0.00 H new ATOM 0 HG SER A 35 17.260 -0.059 -11.281 1.00 0.00 H new ATOM 547 N ASP A 36 13.929 -0.235 -7.400 1.00 0.00 N ATOM 548 CA ASP A 36 12.709 -0.959 -7.070 1.00 0.00 C ATOM 549 C ASP A 36 11.576 -0.244 -7.742 1.00 0.00 C ATOM 550 O ASP A 36 11.262 0.899 -7.409 1.00 0.00 O ATOM 551 CB ASP A 36 12.427 -0.992 -5.572 1.00 0.00 C ATOM 552 CG ASP A 36 12.343 -2.418 -5.055 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.081 -3.256 -5.535 1.00 0.00 O ATOM 554 OD2 ASP A 36 11.532 -2.645 -4.176 1.00 0.00 O ATOM 0 H ASP A 36 14.358 0.271 -6.625 1.00 0.00 H new ATOM 0 HA ASP A 36 12.821 -1.991 -7.403 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.213 -0.456 -5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.491 -0.473 -5.365 1.00 0.00 H new ATOM 559 N VAL A 37 10.984 -0.905 -8.692 1.00 0.00 N ATOM 560 CA VAL A 37 9.899 -0.331 -9.432 1.00 0.00 C ATOM 561 C VAL A 37 8.591 -0.789 -8.823 1.00 0.00 C ATOM 562 O VAL A 37 8.244 -1.970 -8.862 1.00 0.00 O ATOM 563 CB VAL A 37 10.070 -0.735 -10.891 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.320 0.231 -11.799 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.569 -0.650 -11.201 1.00 0.00 C ATOM 0 H VAL A 37 11.237 -1.852 -8.975 1.00 0.00 H new ATOM 0 HA VAL A 37 9.893 0.758 -9.388 1.00 0.00 H new ATOM 0 HB VAL A 37 9.678 -1.738 -11.058 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.451 -0.070 -12.838 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.259 0.217 -11.548 1.00 0.00 H new ATOM 0 HG13 VAL A 37 9.712 1.239 -11.661 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.742 -0.932 -12.240 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.917 0.370 -11.039 1.00 0.00 H new ATOM 0 HG23 VAL A 37 12.115 -1.328 -10.545 1.00 0.00 H new ATOM 575 N TRP A 38 7.906 0.157 -8.208 1.00 0.00 N ATOM 576 CA TRP A 38 6.660 -0.126 -7.526 1.00 0.00 C ATOM 577 C TRP A 38 5.478 0.347 -8.352 1.00 0.00 C ATOM 578 O TRP A 38 5.630 1.184 -9.240 1.00 0.00 O ATOM 579 CB TRP A 38 6.653 0.579 -6.170 1.00 0.00 C ATOM 580 CG TRP A 38 7.546 -0.131 -5.217 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.793 -0.594 -5.471 1.00 0.00 C ATOM 582 CD2 TRP A 38 7.265 -0.447 -3.843 1.00 0.00 C ATOM 583 NE1 TRP A 38 9.287 -1.189 -4.322 1.00 0.00 N ATOM 584 CE2 TRP A 38 8.374 -1.120 -3.286 1.00 0.00 C ATOM 585 CE3 TRP A 38 6.151 -0.212 -3.039 1.00 0.00 C ATOM 586 CZ2 TRP A 38 8.367 -1.546 -1.958 1.00 0.00 C ATOM 587 CZ3 TRP A 38 6.135 -0.630 -1.714 1.00 0.00 C ATOM 588 CH2 TRP A 38 7.239 -1.299 -1.166 1.00 0.00 C ATOM 0 H TRP A 38 8.195 1.134 -8.168 1.00 0.00 H new ATOM 0 HA TRP A 38 6.575 -1.203 -7.384 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.982 1.612 -6.287 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.638 0.611 -5.774 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.315 -0.513 -6.413 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.207 -1.623 -4.249 1.00 0.00 H new ATOM 0 HE3 TRP A 38 5.293 0.299 -3.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.222 -2.061 -1.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.266 -0.438 -1.102 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.219 -1.623 -0.136 1.00 0.00 H new ATOM 599 N LEU A 39 4.303 -0.188 -8.046 1.00 0.00 N ATOM 600 CA LEU A 39 3.090 0.188 -8.752 1.00 0.00 C ATOM 601 C LEU A 39 2.174 0.972 -7.841 1.00 0.00 C ATOM 602 O LEU A 39 2.059 0.684 -6.645 1.00 0.00 O ATOM 603 CB LEU A 39 2.349 -1.051 -9.249 1.00 0.00 C ATOM 604 CG LEU A 39 1.011 -0.643 -9.869 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.242 0.045 -11.211 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.193 -1.890 -10.102 1.00 0.00 C ATOM 0 H LEU A 39 4.167 -0.884 -7.313 1.00 0.00 H new ATOM 0 HA LEU A 39 3.377 0.804 -9.604 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.956 -1.577 -9.986 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.181 -1.741 -8.422 1.00 0.00 H new ATOM 0 HG LEU A 39 0.494 0.043 -9.197 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.283 0.331 -11.643 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.853 0.935 -11.063 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.755 -0.639 -11.887 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.766 -1.619 -10.544 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.729 -2.556 -10.778 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.024 -2.397 -9.152 1.00 0.00 H new ATOM 618 N ALA A 40 1.499 1.940 -8.428 1.00 0.00 N ATOM 619 CA ALA A 40 0.548 2.754 -7.703 1.00 0.00 C ATOM 620 C ALA A 40 -0.845 2.307 -8.109 1.00 0.00 C ATOM 621 O ALA A 40 -1.741 2.153 -7.274 1.00 0.00 O ATOM 622 CB ALA A 40 0.748 4.224 -8.048 1.00 0.00 C ATOM 0 H ALA A 40 1.594 2.182 -9.414 1.00 0.00 H new ATOM 0 HA ALA A 40 0.687 2.637 -6.628 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.027 4.828 -7.497 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.759 4.527 -7.776 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.601 4.370 -9.118 1.00 0.00 H new ATOM 628 N ASP A 41 -0.992 2.060 -9.404 1.00 0.00 N ATOM 629 CA ASP A 41 -2.252 1.584 -9.954 1.00 0.00 C ATOM 630 C ASP A 41 -2.428 0.123 -9.604 1.00 0.00 C ATOM 631 O ASP A 41 -2.564 -0.695 -10.489 1.00 0.00 O ATOM 632 CB ASP A 41 -2.250 1.706 -11.481 1.00 0.00 C ATOM 633 CG ASP A 41 -3.677 1.872 -11.985 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.555 1.210 -11.459 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.880 2.658 -12.886 1.00 0.00 O ATOM 0 H ASP A 41 -0.251 2.182 -10.094 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.060 2.185 -9.537 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.645 2.560 -11.786 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.798 0.819 -11.926 1.00 0.00 H new ATOM 640 N GLU A 42 -2.384 -0.210 -8.326 1.00 0.00 N ATOM 641 CA GLU A 42 -2.501 -1.603 -7.904 1.00 0.00 C ATOM 642 C GLU A 42 -3.456 -2.403 -8.776 1.00 0.00 C ATOM 643 O GLU A 42 -3.232 -3.589 -9.014 1.00 0.00 O ATOM 644 CB GLU A 42 -2.899 -1.657 -6.443 1.00 0.00 C ATOM 645 CG GLU A 42 -1.619 -1.499 -5.633 1.00 0.00 C ATOM 646 CD GLU A 42 -1.931 -1.057 -4.213 1.00 0.00 C ATOM 647 OE1 GLU A 42 -2.768 -1.682 -3.590 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.336 -0.095 -3.763 1.00 0.00 O ATOM 0 H GLU A 42 -2.269 0.457 -7.563 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.526 -2.075 -8.026 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.607 -0.863 -6.206 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.390 -2.602 -6.210 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.076 -2.444 -5.614 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.968 -0.767 -6.112 1.00 0.00 H new ATOM 655 N SER A 43 -4.477 -1.757 -9.301 1.00 0.00 N ATOM 656 CA SER A 43 -5.389 -2.440 -10.200 1.00 0.00 C ATOM 657 C SER A 43 -4.563 -3.095 -11.297 1.00 0.00 C ATOM 658 O SER A 43 -4.932 -4.111 -11.883 1.00 0.00 O ATOM 659 CB SER A 43 -6.318 -1.420 -10.838 1.00 0.00 C ATOM 660 OG SER A 43 -6.189 -0.170 -10.164 1.00 0.00 O ATOM 0 H SER A 43 -4.696 -0.776 -9.126 1.00 0.00 H new ATOM 0 HA SER A 43 -5.973 -3.182 -9.656 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.075 -1.302 -11.894 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.349 -1.769 -10.785 1.00 0.00 H new ATOM 0 HG SER A 43 -5.870 0.510 -10.794 1.00 0.00 H new ATOM 666 N GLN A 44 -3.443 -2.450 -11.552 1.00 0.00 N ATOM 667 CA GLN A 44 -2.489 -2.843 -12.561 1.00 0.00 C ATOM 668 C GLN A 44 -1.386 -3.721 -11.982 1.00 0.00 C ATOM 669 O GLN A 44 -0.578 -4.265 -12.725 1.00 0.00 O ATOM 670 CB GLN A 44 -1.860 -1.574 -13.114 1.00 0.00 C ATOM 671 CG GLN A 44 -2.916 -0.728 -13.827 1.00 0.00 C ATOM 672 CD GLN A 44 -3.712 -1.563 -14.824 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.204 -2.538 -15.370 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.939 -1.235 -15.093 1.00 0.00 N ATOM 0 H GLN A 44 -3.165 -1.610 -11.044 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.003 -3.416 -13.333 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.410 -1.000 -12.304 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.059 -1.829 -13.808 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.593 -0.292 -13.092 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.433 0.100 -14.346 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.361 -0.425 -14.639 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.481 -1.787 -15.758 1.00 0.00 H new ATOM 683 N ALA A 45 -1.346 -3.839 -10.662 1.00 0.00 N ATOM 684 CA ALA A 45 -0.316 -4.641 -9.999 1.00 0.00 C ATOM 685 C ALA A 45 -0.027 -5.882 -10.794 1.00 0.00 C ATOM 686 O ALA A 45 1.041 -6.027 -11.387 1.00 0.00 O ATOM 687 CB ALA A 45 -0.827 -5.074 -8.637 1.00 0.00 C ATOM 0 H ALA A 45 -2.009 -3.394 -10.028 1.00 0.00 H new ATOM 0 HA ALA A 45 0.588 -4.039 -9.909 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.066 -5.672 -8.136 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.050 -4.193 -8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.732 -5.668 -8.760 1.00 0.00 H new ATOM 693 N GLU A 46 -1.009 -6.742 -10.813 1.00 0.00 N ATOM 694 CA GLU A 46 -0.932 -7.988 -11.536 1.00 0.00 C ATOM 695 C GLU A 46 -0.447 -7.730 -12.950 1.00 0.00 C ATOM 696 O GLU A 46 0.397 -8.454 -13.479 1.00 0.00 O ATOM 697 CB GLU A 46 -2.335 -8.564 -11.580 1.00 0.00 C ATOM 698 CG GLU A 46 -3.240 -7.546 -12.285 1.00 0.00 C ATOM 699 CD GLU A 46 -4.693 -7.791 -11.919 1.00 0.00 C ATOM 700 OE1 GLU A 46 -5.084 -7.390 -10.838 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.395 -8.376 -12.720 1.00 0.00 O ATOM 0 H GLU A 46 -1.893 -6.599 -10.324 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.239 -8.676 -11.052 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.341 -9.514 -12.114 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.698 -8.763 -10.572 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.952 -6.534 -12.000 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.112 -7.622 -13.365 1.00 0.00 H new ATOM 708 N ARG A 47 -0.993 -6.683 -13.546 1.00 0.00 N ATOM 709 CA ARG A 47 -0.625 -6.302 -14.889 1.00 0.00 C ATOM 710 C ARG A 47 0.837 -6.001 -14.911 1.00 0.00 C ATOM 711 O ARG A 47 1.637 -6.763 -15.422 1.00 0.00 O ATOM 712 CB ARG A 47 -1.405 -5.056 -15.310 1.00 0.00 C ATOM 713 CG ARG A 47 -1.551 -5.028 -16.822 1.00 0.00 C ATOM 714 CD ARG A 47 -1.293 -3.607 -17.301 1.00 0.00 C ATOM 715 NE ARG A 47 -2.204 -3.280 -18.399 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.218 -3.998 -19.524 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.323 -4.928 -19.721 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.105 -3.746 -20.445 1.00 0.00 N ATOM 0 H ARG A 47 -1.695 -6.083 -13.114 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.856 -7.113 -15.579 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.389 -5.055 -14.840 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.888 -4.159 -14.969 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.846 -5.718 -17.284 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.551 -5.351 -17.113 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.433 -2.905 -16.479 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.259 -3.507 -17.632 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.840 -2.489 -18.303 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -0.610 -5.108 -19.014 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -1.337 -5.475 -20.582 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.787 -3.001 -20.306 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.117 -4.294 -21.305 1.00 0.00 H new ATOM 732 N VAL A 48 1.155 -4.895 -14.305 1.00 0.00 N ATOM 733 CA VAL A 48 2.506 -4.439 -14.182 1.00 0.00 C ATOM 734 C VAL A 48 3.416 -5.571 -13.769 1.00 0.00 C ATOM 735 O VAL A 48 4.324 -5.952 -14.503 1.00 0.00 O ATOM 736 CB VAL A 48 2.489 -3.339 -13.149 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.866 -2.725 -13.060 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.481 -2.297 -13.604 1.00 0.00 C ATOM 0 H VAL A 48 0.469 -4.274 -13.875 1.00 0.00 H new ATOM 0 HA VAL A 48 2.890 -4.069 -15.133 1.00 0.00 H new ATOM 0 HB VAL A 48 2.214 -3.725 -12.167 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.862 -1.929 -12.315 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.587 -3.489 -12.770 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.144 -2.313 -14.030 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.444 -1.485 -12.877 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.780 -1.902 -14.575 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.496 -2.756 -13.686 1.00 0.00 H new ATOM 748 N ARG A 49 3.163 -6.108 -12.596 1.00 0.00 N ATOM 749 CA ARG A 49 3.970 -7.206 -12.096 1.00 0.00 C ATOM 750 C ARG A 49 4.204 -8.218 -13.206 1.00 0.00 C ATOM 751 O ARG A 49 5.296 -8.770 -13.344 1.00 0.00 O ATOM 752 CB ARG A 49 3.274 -7.907 -10.927 1.00 0.00 C ATOM 753 CG ARG A 49 3.944 -7.542 -9.629 1.00 0.00 C ATOM 754 CD ARG A 49 3.273 -8.335 -8.527 1.00 0.00 C ATOM 755 NE ARG A 49 3.603 -9.755 -8.643 1.00 0.00 N ATOM 756 CZ ARG A 49 2.790 -10.621 -9.253 1.00 0.00 C ATOM 757 NH1 ARG A 49 1.644 -10.223 -9.737 1.00 0.00 N ATOM 758 NH2 ARG A 49 3.138 -11.871 -9.354 1.00 0.00 N ATOM 0 H ARG A 49 2.413 -5.808 -11.973 1.00 0.00 H new ATOM 0 HA ARG A 49 4.920 -6.799 -11.751 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.223 -7.620 -10.895 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.306 -8.987 -11.070 1.00 0.00 H new ATOM 0 HG2 ARG A 49 5.009 -7.770 -9.671 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.854 -6.472 -9.440 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.593 -7.960 -7.555 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.193 -8.201 -8.581 1.00 0.00 H new ATOM 0 HE ARG A 49 4.480 -10.094 -8.246 1.00 0.00 H new ATOM 0 HH11 ARG A 49 1.366 -9.246 -9.650 1.00 0.00 H new ATOM 0 HH12 ARG A 49 1.028 -10.890 -10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 49 4.028 -12.185 -8.968 1.00 0.00 H new ATOM 0 HH22 ARG A 49 2.520 -12.536 -9.819 1.00 0.00 H new ATOM 772 N ALA A 50 3.163 -8.447 -13.994 1.00 0.00 N ATOM 773 CA ALA A 50 3.236 -9.381 -15.105 1.00 0.00 C ATOM 774 C ALA A 50 3.897 -8.703 -16.293 1.00 0.00 C ATOM 775 O ALA A 50 4.763 -9.277 -16.953 1.00 0.00 O ATOM 776 CB ALA A 50 1.826 -9.836 -15.490 1.00 0.00 C ATOM 0 H ALA A 50 2.255 -7.996 -13.882 1.00 0.00 H new ATOM 0 HA ALA A 50 3.824 -10.250 -14.810 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.884 -10.536 -16.323 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.356 -10.326 -14.637 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.232 -8.971 -15.784 1.00 0.00 H new ATOM 782 N GLU A 51 3.479 -7.471 -16.544 1.00 0.00 N ATOM 783 CA GLU A 51 4.010 -6.683 -17.635 1.00 0.00 C ATOM 784 C GLU A 51 5.478 -6.850 -17.735 1.00 0.00 C ATOM 785 O GLU A 51 5.967 -7.106 -18.806 1.00 0.00 O ATOM 786 CB GLU A 51 3.689 -5.215 -17.446 1.00 0.00 C ATOM 787 CG GLU A 51 2.186 -5.031 -17.630 1.00 0.00 C ATOM 788 CD GLU A 51 1.904 -4.381 -18.961 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.278 -3.235 -19.125 1.00 0.00 O ATOM 790 OE2 GLU A 51 1.314 -5.040 -19.796 1.00 0.00 O ATOM 0 H GLU A 51 2.763 -6.994 -15.995 1.00 0.00 H new ATOM 0 HA GLU A 51 3.543 -7.036 -18.554 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.994 -4.883 -16.454 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.238 -4.609 -18.167 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.684 -5.997 -17.574 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.785 -4.416 -16.824 1.00 0.00 H new ATOM 797 N LEU A 52 6.185 -6.695 -16.632 1.00 0.00 N ATOM 798 CA LEU A 52 7.623 -6.820 -16.685 1.00 0.00 C ATOM 799 C LEU A 52 8.023 -7.891 -17.685 1.00 0.00 C ATOM 800 O LEU A 52 8.333 -7.578 -18.830 1.00 0.00 O ATOM 801 CB LEU A 52 8.224 -7.119 -15.319 1.00 0.00 C ATOM 802 CG LEU A 52 8.325 -5.847 -14.472 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.587 -5.088 -14.871 1.00 0.00 C ATOM 804 CD2 LEU A 52 7.109 -4.938 -14.666 1.00 0.00 C ATOM 0 H LEU A 52 5.797 -6.488 -15.712 1.00 0.00 H new ATOM 0 HA LEU A 52 8.021 -5.859 -17.010 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.610 -7.857 -14.802 1.00 0.00 H new ATOM 0 HB3 LEU A 52 9.214 -7.558 -15.442 1.00 0.00 H new ATOM 0 HG LEU A 52 8.362 -6.138 -13.422 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.669 -4.180 -14.274 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.460 -5.717 -14.697 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.534 -4.824 -15.927 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.219 -4.047 -14.048 1.00 0.00 H new ATOM 0 HD22 LEU A 52 7.036 -4.647 -15.714 1.00 0.00 H new ATOM 0 HD23 LEU A 52 6.205 -5.472 -14.374 1.00 0.00 H new ATOM 816 N ALA A 53 7.994 -9.152 -17.267 1.00 0.00 N ATOM 817 CA ALA A 53 8.350 -10.250 -18.169 1.00 0.00 C ATOM 818 C ALA A 53 7.903 -9.942 -19.590 1.00 0.00 C ATOM 819 O ALA A 53 8.609 -10.264 -20.536 1.00 0.00 O ATOM 820 CB ALA A 53 7.706 -11.551 -17.705 1.00 0.00 C ATOM 0 H ALA A 53 7.732 -9.440 -16.324 1.00 0.00 H new ATOM 0 HA ALA A 53 9.434 -10.361 -18.153 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.981 -12.356 -18.386 1.00 0.00 H new ATOM 0 HB2 ALA A 53 8.054 -11.791 -16.700 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.622 -11.437 -17.696 1.00 0.00 H new ATOM 826 N ARG A 54 6.762 -9.274 -19.731 1.00 0.00 N ATOM 827 CA ARG A 54 6.286 -8.895 -21.062 1.00 0.00 C ATOM 828 C ARG A 54 7.102 -7.700 -21.509 1.00 0.00 C ATOM 829 O ARG A 54 7.806 -7.735 -22.500 1.00 0.00 O ATOM 830 CB ARG A 54 4.796 -8.500 -21.064 1.00 0.00 C ATOM 831 CG ARG A 54 4.031 -9.184 -19.924 1.00 0.00 C ATOM 832 CD ARG A 54 3.249 -10.378 -20.459 1.00 0.00 C ATOM 833 NE ARG A 54 4.100 -11.570 -20.457 1.00 0.00 N ATOM 834 CZ ARG A 54 4.911 -11.867 -21.478 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.848 -11.195 -22.589 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.743 -12.864 -21.376 1.00 0.00 N ATOM 0 H ARG A 54 6.159 -8.988 -18.960 1.00 0.00 H new ATOM 0 HA ARG A 54 6.398 -9.750 -21.729 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.705 -7.418 -20.967 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.348 -8.773 -22.019 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.729 -9.512 -19.153 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.350 -8.474 -19.456 1.00 0.00 H new ATOM 0 HD2 ARG A 54 2.365 -10.550 -19.845 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.899 -10.171 -21.470 1.00 0.00 H new ATOM 0 HE ARG A 54 4.073 -12.194 -19.651 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.176 -10.434 -22.687 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.471 -11.429 -23.362 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.775 -13.416 -20.519 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.363 -13.093 -22.153 1.00 0.00 H new ATOM 850 N PHE A 55 7.012 -6.662 -20.710 1.00 0.00 N ATOM 851 CA PHE A 55 7.733 -5.427 -20.908 1.00 0.00 C ATOM 852 C PHE A 55 9.187 -5.719 -21.261 1.00 0.00 C ATOM 853 O PHE A 55 9.863 -4.914 -21.904 1.00 0.00 O ATOM 854 CB PHE A 55 7.604 -4.643 -19.595 1.00 0.00 C ATOM 855 CG PHE A 55 8.835 -3.859 -19.284 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.304 -2.942 -20.196 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.504 -4.069 -18.081 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.466 -2.223 -19.917 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.659 -3.361 -17.788 1.00 0.00 C ATOM 860 CZ PHE A 55 11.150 -2.431 -18.710 1.00 0.00 C ATOM 0 H PHE A 55 6.418 -6.654 -19.881 1.00 0.00 H new ATOM 0 HA PHE A 55 7.330 -4.844 -21.736 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.751 -3.967 -19.660 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.400 -5.336 -18.778 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.775 -2.780 -21.123 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.121 -4.788 -17.372 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.840 -1.505 -20.632 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.176 -3.526 -16.854 1.00 0.00 H new ATOM 0 HZ PHE A 55 12.051 -1.876 -18.494 1.00 0.00 H new ATOM 870 N LEU A 56 9.661 -6.877 -20.833 1.00 0.00 N ATOM 871 CA LEU A 56 11.033 -7.280 -21.099 1.00 0.00 C ATOM 872 C LEU A 56 11.167 -7.850 -22.507 1.00 0.00 C ATOM 873 O LEU A 56 11.987 -7.381 -23.299 1.00 0.00 O ATOM 874 CB LEU A 56 11.466 -8.331 -20.074 1.00 0.00 C ATOM 875 CG LEU A 56 10.998 -7.944 -18.673 1.00 0.00 C ATOM 876 CD1 LEU A 56 12.034 -8.403 -17.669 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.795 -6.425 -18.563 1.00 0.00 C ATOM 0 H LEU A 56 9.117 -7.555 -20.300 1.00 0.00 H new ATOM 0 HA LEU A 56 11.674 -6.402 -21.020 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.053 -9.303 -20.345 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.551 -8.432 -20.085 1.00 0.00 H new ATOM 0 HG LEU A 56 10.041 -8.425 -18.469 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.711 -8.132 -16.664 1.00 0.00 H new ATOM 0 HD12 LEU A 56 12.149 -9.485 -17.734 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.988 -7.923 -17.885 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.462 -6.174 -17.556 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.736 -5.916 -18.771 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.043 -6.105 -19.284 1.00 0.00 H new ATOM 889 N GLU A 57 10.367 -8.863 -22.812 1.00 0.00 N ATOM 890 CA GLU A 57 10.416 -9.490 -24.130 1.00 0.00 C ATOM 891 C GLU A 57 9.485 -8.805 -25.097 1.00 0.00 C ATOM 892 O GLU A 57 9.506 -9.104 -26.293 1.00 0.00 O ATOM 893 CB GLU A 57 9.959 -10.952 -24.061 1.00 0.00 C ATOM 894 CG GLU A 57 8.903 -11.133 -22.961 1.00 0.00 C ATOM 895 CD GLU A 57 7.766 -12.025 -23.445 1.00 0.00 C ATOM 896 OE1 GLU A 57 6.841 -11.505 -24.042 1.00 0.00 O ATOM 897 OE2 GLU A 57 7.823 -13.216 -23.200 1.00 0.00 O ATOM 0 H GLU A 57 9.682 -9.266 -22.173 1.00 0.00 H new ATOM 0 HA GLU A 57 11.451 -9.414 -24.463 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.547 -11.256 -25.023 1.00 0.00 H new ATOM 0 HB3 GLU A 57 10.814 -11.598 -23.862 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.364 -11.572 -22.076 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.508 -10.161 -22.666 1.00 0.00 H new ATOM 904 N ASN A 58 8.615 -7.964 -24.582 1.00 0.00 N ATOM 905 CA ASN A 58 7.621 -7.355 -25.449 1.00 0.00 C ATOM 906 C ASN A 58 7.122 -5.988 -24.966 1.00 0.00 C ATOM 907 O ASN A 58 5.916 -5.770 -24.866 1.00 0.00 O ATOM 908 CB ASN A 58 6.441 -8.324 -25.525 1.00 0.00 C ATOM 909 CG ASN A 58 6.587 -9.258 -26.719 1.00 0.00 C ATOM 910 OD1 ASN A 58 6.525 -8.815 -27.870 1.00 0.00 O ATOM 911 ND2 ASN A 58 6.779 -10.530 -26.519 1.00 0.00 N ATOM 0 H ASN A 58 8.571 -7.690 -23.600 1.00 0.00 H new ATOM 0 HA ASN A 58 8.085 -7.173 -26.418 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.383 -8.907 -24.606 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.509 -7.764 -25.607 1.00 0.00 H new ATOM 0 HD21 ASN A 58 6.878 -11.162 -27.314 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.830 -10.895 -25.568 1.00 0.00 H new ATOM 918 N PRO A 59 8.002 -5.062 -24.696 1.00 0.00 N ATOM 919 CA PRO A 59 7.615 -3.682 -24.261 1.00 0.00 C ATOM 920 C PRO A 59 6.753 -2.979 -25.314 1.00 0.00 C ATOM 921 O PRO A 59 5.616 -3.373 -25.556 1.00 0.00 O ATOM 922 CB PRO A 59 8.964 -2.965 -24.072 1.00 0.00 C ATOM 923 CG PRO A 59 9.972 -3.786 -24.814 1.00 0.00 C ATOM 924 CD PRO A 59 9.458 -5.222 -24.762 1.00 0.00 C ATOM 0 HA PRO A 59 7.009 -3.686 -23.355 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.924 -1.948 -24.463 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.222 -2.890 -23.016 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.073 -3.444 -25.844 1.00 0.00 H new ATOM 0 HG3 PRO A 59 10.957 -3.706 -24.353 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.760 -5.789 -25.643 1.00 0.00 H new ATOM 0 HD3 PRO A 59 9.843 -5.755 -23.893 1.00 0.00 H new ATOM 932 N ALA A 60 7.315 -1.958 -25.953 1.00 0.00 N ATOM 933 CA ALA A 60 6.619 -1.227 -26.997 1.00 0.00 C ATOM 934 C ALA A 60 5.161 -0.945 -26.628 1.00 0.00 C ATOM 935 O ALA A 60 4.854 -0.626 -25.477 1.00 0.00 O ATOM 936 CB ALA A 60 6.698 -2.047 -28.274 1.00 0.00 C ATOM 0 H ALA A 60 8.258 -1.619 -25.761 1.00 0.00 H new ATOM 0 HA ALA A 60 7.096 -0.256 -27.132 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.182 -1.521 -29.077 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.743 -2.193 -28.548 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.226 -3.016 -28.114 1.00 0.00 H new ATOM 942 N ASP A 61 4.271 -1.049 -27.616 1.00 0.00 N ATOM 943 CA ASP A 61 2.849 -0.791 -27.394 1.00 0.00 C ATOM 944 C ASP A 61 2.217 -1.962 -26.660 1.00 0.00 C ATOM 945 O ASP A 61 2.597 -3.114 -26.872 1.00 0.00 O ATOM 946 CB ASP A 61 2.122 -0.579 -28.728 1.00 0.00 C ATOM 947 CG ASP A 61 2.837 0.476 -29.556 1.00 0.00 C ATOM 948 OD1 ASP A 61 3.935 0.205 -30.002 1.00 0.00 O ATOM 949 OD2 ASP A 61 2.283 1.543 -29.738 1.00 0.00 O ATOM 0 H ASP A 61 4.509 -1.309 -28.573 1.00 0.00 H new ATOM 0 HA ASP A 61 2.757 0.113 -26.792 1.00 0.00 H new ATOM 0 HB2 ASP A 61 2.080 -1.518 -29.280 1.00 0.00 H new ATOM 0 HB3 ASP A 61 1.093 -0.271 -28.544 1.00 0.00 H new ATOM 954 N LEU A 62 1.251 -1.660 -25.807 1.00 0.00 N ATOM 955 CA LEU A 62 0.563 -2.695 -25.042 1.00 0.00 C ATOM 956 C LEU A 62 -0.649 -3.213 -25.803 1.00 0.00 C ATOM 957 O LEU A 62 -1.298 -4.169 -25.374 1.00 0.00 O ATOM 958 CB LEU A 62 0.104 -2.120 -23.697 1.00 0.00 C ATOM 959 CG LEU A 62 0.284 -3.158 -22.588 1.00 0.00 C ATOM 960 CD1 LEU A 62 1.728 -3.666 -22.577 1.00 0.00 C ATOM 961 CD2 LEU A 62 -0.036 -2.508 -21.239 1.00 0.00 C ATOM 0 H LEU A 62 0.924 -0.711 -25.625 1.00 0.00 H new ATOM 0 HA LEU A 62 1.256 -3.521 -24.879 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.678 -1.223 -23.462 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.943 -1.822 -23.759 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.388 -3.998 -22.766 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.848 -4.405 -21.784 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.960 -4.124 -23.538 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.406 -2.831 -22.400 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.090 -3.242 -20.443 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.639 -1.669 -21.070 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.065 -2.150 -21.243 1.00 0.00 H new ATOM 973 N ASP A 63 -0.959 -2.571 -26.924 1.00 0.00 N ATOM 974 CA ASP A 63 -2.103 -2.968 -27.733 1.00 0.00 C ATOM 975 C ASP A 63 -1.667 -3.958 -28.806 1.00 0.00 C ATOM 976 O ASP A 63 -2.466 -4.800 -29.169 1.00 0.00 O ATOM 977 CB ASP A 63 -2.736 -1.739 -28.388 1.00 0.00 C ATOM 978 CG ASP A 63 -3.613 -1.005 -27.382 1.00 0.00 C ATOM 979 OD1 ASP A 63 -3.074 -0.269 -26.575 1.00 0.00 O ATOM 980 OD2 ASP A 63 -4.814 -1.190 -27.424 1.00 0.00 O ATOM 0 H ASP A 63 -0.436 -1.776 -27.291 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.840 -3.445 -27.087 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.957 -1.072 -28.758 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.332 -2.042 -29.249 1.00 0.00 H new TER 985 ASP A 63