USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 356 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 16 ASN :FLIP amide:sc= -1.15 F(o=-6.2!,f=-1.1) USER MOD Set 1.2: A 17 MET CE :methyl -132:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -30:sc= 0.895 USER MOD Single : A 3 ASN : amide:sc= 0.00153 X(o=0.0015,f=-0.4) USER MOD Single : A 4 SER OG : rot -78:sc= 0.0464! USER MOD Single : A 7 ASN : amide:sc= -4.14! C(o=-4.1!,f=-13!) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 12 SER OG : rot -12:sc= 1.3 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 MET CE :methyl -165:sc= -0.0152 (180deg=-0.467) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.00521 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= -12.6! (180deg=-14.1!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.01 K(o=-1,f=-3.8!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -42.718 4.536 -3.131 1.00 1.00 N ATOM 2 CA GLY A 1 -42.532 3.088 -2.828 1.00 1.00 C ATOM 3 C GLY A 1 -42.413 2.303 -4.130 1.00 1.00 C ATOM 4 O GLY A 1 -41.670 2.686 -5.031 1.00 1.00 O ATOM 0 H1 GLY A 1 -42.799 5.069 -2.242 1.00 1.00 H new ATOM 0 H2 GLY A 1 -41.901 4.885 -3.671 1.00 1.00 H new ATOM 0 H3 GLY A 1 -43.584 4.665 -3.692 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -41.637 2.945 -2.223 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -43.374 2.717 -2.244 1.00 1.00 H new ATOM 10 N THR A 2 -43.151 1.201 -4.220 1.00 1.00 N ATOM 11 CA THR A 2 -43.120 0.366 -5.416 1.00 1.00 C ATOM 12 C THR A 2 -41.725 -0.210 -5.633 1.00 1.00 C ATOM 13 O THR A 2 -40.726 0.495 -5.496 1.00 1.00 O ATOM 14 CB THR A 2 -43.521 1.196 -6.647 1.00 1.00 C ATOM 15 OG1 THR A 2 -42.372 1.864 -7.151 1.00 1.00 O ATOM 16 CG2 THR A 2 -44.588 2.235 -6.270 1.00 1.00 C ATOM 0 H THR A 2 -43.774 0.867 -3.485 1.00 1.00 H new ATOM 0 HA THR A 2 -43.826 -0.453 -5.279 1.00 1.00 H new ATOM 0 HB THR A 2 -43.932 0.530 -7.406 1.00 1.00 H new ATOM 0 HG1 THR A 2 -41.753 2.052 -6.415 1.00 1.00 H new ATOM 0 HG21 THR A 2 -44.860 2.814 -7.153 1.00 1.00 H new ATOM 0 HG22 THR A 2 -45.471 1.726 -5.883 1.00 1.00 H new ATOM 0 HG23 THR A 2 -44.191 2.904 -5.506 1.00 1.00 H new ATOM 24 N ASN A 3 -41.660 -1.497 -5.987 1.00 1.00 N ATOM 25 CA ASN A 3 -40.377 -2.152 -6.238 1.00 1.00 C ATOM 26 C ASN A 3 -40.064 -2.088 -7.733 1.00 1.00 C ATOM 27 O ASN A 3 -40.330 -1.074 -8.376 1.00 1.00 O ATOM 28 CB ASN A 3 -40.431 -3.608 -5.751 1.00 1.00 C ATOM 29 CG ASN A 3 -41.163 -3.678 -4.410 1.00 1.00 C ATOM 30 OD1 ASN A 3 -42.393 -3.751 -4.383 1.00 1.00 O ATOM 31 ND2 ASN A 3 -40.490 -3.662 -3.286 1.00 1.00 N ATOM 0 H ASN A 3 -42.474 -2.100 -6.105 1.00 1.00 H new ATOM 0 HA ASN A 3 -39.585 -1.640 -5.691 1.00 1.00 H new ATOM 0 HB2 ASN A 3 -40.941 -4.229 -6.487 1.00 1.00 H new ATOM 0 HB3 ASN A 3 -39.421 -4.004 -5.646 1.00 1.00 H new ATOM 0 HD21 ASN A 3 -40.984 -3.710 -2.395 1.00 1.00 H new ATOM 0 HD22 ASN A 3 -39.472 -3.602 -3.302 1.00 1.00 H new ATOM 38 N SER A 4 -39.505 -3.160 -8.285 1.00 1.00 N ATOM 39 CA SER A 4 -39.176 -3.179 -9.708 1.00 1.00 C ATOM 40 C SER A 4 -37.977 -2.277 -10.003 1.00 1.00 C ATOM 41 O SER A 4 -38.043 -1.399 -10.863 1.00 1.00 O ATOM 42 CB SER A 4 -40.393 -2.727 -10.531 1.00 1.00 C ATOM 43 OG SER A 4 -40.355 -1.317 -10.711 1.00 1.00 O ATOM 0 H SER A 4 -39.273 -4.015 -7.779 1.00 1.00 H new ATOM 0 HA SER A 4 -38.911 -4.199 -9.988 1.00 1.00 H new ATOM 0 HB2 SER A 4 -40.395 -3.227 -11.500 1.00 1.00 H new ATOM 0 HB3 SER A 4 -41.314 -3.013 -10.023 1.00 1.00 H new ATOM 0 HG SER A 4 -40.653 -0.874 -9.889 1.00 1.00 H new ATOM 49 N ARG A 5 -36.883 -2.511 -9.280 1.00 1.00 N ATOM 50 CA ARG A 5 -35.657 -1.734 -9.466 1.00 1.00 C ATOM 51 C ARG A 5 -35.256 -1.715 -10.945 1.00 1.00 C ATOM 52 O ARG A 5 -36.058 -2.032 -11.820 1.00 1.00 O ATOM 53 CB ARG A 5 -34.518 -2.335 -8.632 1.00 1.00 C ATOM 54 CG ARG A 5 -34.780 -2.105 -7.139 1.00 1.00 C ATOM 55 CD ARG A 5 -33.641 -2.722 -6.326 1.00 1.00 C ATOM 56 NE ARG A 5 -33.889 -2.553 -4.898 1.00 1.00 N ATOM 57 CZ ARG A 5 -33.718 -1.377 -4.304 1.00 1.00 C ATOM 58 NH1 ARG A 5 -33.941 -1.253 -3.024 1.00 1.00 N ATOM 59 NH2 ARG A 5 -33.331 -0.344 -5.002 1.00 1.00 N ATOM 0 H ARG A 5 -36.820 -3.231 -8.561 1.00 1.00 H new ATOM 0 HA ARG A 5 -35.844 -0.712 -9.136 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -34.433 -3.403 -8.834 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -33.569 -1.880 -8.917 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -34.854 -1.038 -6.931 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -35.731 -2.553 -6.852 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -33.549 -3.782 -6.563 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -32.696 -2.251 -6.596 1.00 1.00 H new ATOM 0 HE ARG A 5 -34.199 -3.352 -4.346 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -34.247 -2.059 -2.479 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -33.810 -0.350 -2.569 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -33.160 -0.440 -6.003 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -33.200 0.559 -4.546 1.00 1.00 H new ATOM 73 N ARG A 6 -34.013 -1.337 -11.222 1.00 1.00 N ATOM 74 CA ARG A 6 -33.541 -1.274 -12.605 1.00 1.00 C ATOM 75 C ARG A 6 -32.027 -1.050 -12.667 1.00 1.00 C ATOM 76 O ARG A 6 -31.520 -0.452 -13.611 1.00 1.00 O ATOM 77 CB ARG A 6 -34.269 -0.139 -13.348 1.00 1.00 C ATOM 78 CG ARG A 6 -34.470 1.069 -12.417 1.00 1.00 C ATOM 79 CD ARG A 6 -33.120 1.542 -11.853 1.00 1.00 C ATOM 80 NE ARG A 6 -32.659 0.660 -10.765 1.00 1.00 N ATOM 81 CZ ARG A 6 -32.303 1.120 -9.558 1.00 1.00 C ATOM 82 NH1 ARG A 6 -31.907 0.272 -8.648 1.00 1.00 N ATOM 83 NH2 ARG A 6 -32.336 2.400 -9.277 1.00 1.00 N ATOM 0 H ARG A 6 -33.321 -1.073 -10.521 1.00 1.00 H new ATOM 0 HA ARG A 6 -33.760 -2.228 -13.085 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -33.692 0.160 -14.223 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -35.235 -0.493 -13.709 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -34.948 1.882 -12.964 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -35.138 0.799 -11.599 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -32.376 1.561 -12.650 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -33.215 2.562 -11.482 1.00 1.00 H new ATOM 0 HE ARG A 6 -32.609 -0.344 -10.939 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -31.872 -0.725 -8.861 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -31.633 0.606 -7.724 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -32.638 3.070 -9.985 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -32.060 2.726 -8.351 1.00 1.00 H new ATOM 97 N ASN A 7 -31.327 -1.526 -11.638 1.00 1.00 N ATOM 98 CA ASN A 7 -29.867 -1.381 -11.543 1.00 1.00 C ATOM 99 C ASN A 7 -29.515 -0.061 -10.851 1.00 1.00 C ATOM 100 O ASN A 7 -30.142 0.967 -11.109 1.00 1.00 O ATOM 101 CB ASN A 7 -29.196 -1.471 -12.944 1.00 1.00 C ATOM 102 CG ASN A 7 -28.946 -0.072 -13.545 1.00 1.00 C ATOM 103 OD1 ASN A 7 -28.184 0.703 -12.969 1.00 1.00 O ATOM 104 ND2 ASN A 7 -29.527 0.311 -14.663 1.00 1.00 N ATOM 0 H ASN A 7 -31.747 -2.020 -10.851 1.00 1.00 H new ATOM 0 HA ASN A 7 -29.479 -2.205 -10.944 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -28.250 -2.006 -12.861 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -29.831 -2.048 -13.616 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -29.343 1.240 -15.041 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -30.161 -0.322 -15.151 1.00 1.00 H new ATOM 111 N ARG A 8 -28.515 -0.102 -9.973 1.00 1.00 N ATOM 112 CA ARG A 8 -28.088 1.104 -9.244 1.00 1.00 C ATOM 113 C ARG A 8 -28.161 2.343 -10.152 1.00 1.00 C ATOM 114 O ARG A 8 -29.149 3.077 -10.130 1.00 1.00 O ATOM 115 CB ARG A 8 -26.644 0.935 -8.688 1.00 1.00 C ATOM 116 CG ARG A 8 -26.672 0.552 -7.197 1.00 1.00 C ATOM 117 CD ARG A 8 -27.517 -0.712 -6.966 1.00 1.00 C ATOM 118 NE ARG A 8 -27.046 -1.410 -5.773 1.00 1.00 N ATOM 119 CZ ARG A 8 -27.077 -0.835 -4.571 1.00 1.00 C ATOM 120 NH1 ARG A 8 -26.596 -1.468 -3.535 1.00 1.00 N ATOM 121 NH2 ARG A 8 -27.598 0.351 -4.424 1.00 1.00 N ATOM 0 H ARG A 8 -27.986 -0.944 -9.746 1.00 1.00 H new ATOM 0 HA ARG A 8 -28.769 1.245 -8.404 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -26.119 0.167 -9.255 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -26.088 1.864 -8.819 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -25.655 0.383 -6.843 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -27.080 1.378 -6.614 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -28.567 -0.443 -6.850 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -27.450 -1.369 -7.833 1.00 1.00 H new ATOM 0 HE ARG A 8 -26.685 -2.360 -5.862 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -26.198 -2.400 -3.647 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -26.619 -1.030 -2.614 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -27.984 0.842 -5.230 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -27.620 0.788 -3.503 1.00 1.00 H new ATOM 135 N LEU A 9 -27.114 2.572 -10.943 1.00 1.00 N ATOM 136 CA LEU A 9 -27.085 3.728 -11.840 1.00 1.00 C ATOM 137 C LEU A 9 -26.156 3.454 -13.031 1.00 1.00 C ATOM 138 O LEU A 9 -25.136 4.120 -13.191 1.00 1.00 O ATOM 139 CB LEU A 9 -26.626 4.981 -11.032 1.00 1.00 C ATOM 140 CG LEU A 9 -27.731 6.051 -10.989 1.00 1.00 C ATOM 141 CD1 LEU A 9 -27.398 7.084 -9.909 1.00 1.00 C ATOM 142 CD2 LEU A 9 -27.818 6.751 -12.349 1.00 1.00 C ATOM 0 H LEU A 9 -26.284 1.981 -10.982 1.00 1.00 H new ATOM 0 HA LEU A 9 -28.081 3.915 -12.242 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -26.363 4.686 -10.016 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -25.728 5.400 -11.485 1.00 1.00 H new ATOM 0 HG LEU A 9 -28.686 5.577 -10.761 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -28.180 7.843 -9.878 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -27.333 6.589 -8.940 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -26.443 7.557 -10.140 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -28.601 7.509 -12.319 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -26.863 7.225 -12.576 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -28.052 6.018 -13.121 1.00 1.00 H new ATOM 154 N LEU A 10 -26.530 2.454 -13.850 1.00 1.00 N ATOM 155 CA LEU A 10 -25.747 2.049 -15.042 1.00 1.00 C ATOM 156 C LEU A 10 -24.298 2.518 -14.973 1.00 1.00 C ATOM 157 O LEU A 10 -24.011 3.706 -15.113 1.00 1.00 O ATOM 158 CB LEU A 10 -26.377 2.579 -16.343 1.00 1.00 C ATOM 159 CG LEU A 10 -26.793 4.069 -16.201 1.00 1.00 C ATOM 160 CD1 LEU A 10 -26.588 4.804 -17.535 1.00 1.00 C ATOM 161 CD2 LEU A 10 -28.276 4.173 -15.816 1.00 1.00 C ATOM 0 H LEU A 10 -27.378 1.904 -13.709 1.00 1.00 H new ATOM 0 HA LEU A 10 -25.762 0.959 -15.047 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -25.667 2.474 -17.163 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -27.250 1.978 -16.598 1.00 1.00 H new ATOM 0 HG LEU A 10 -26.175 4.521 -15.425 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -26.883 5.848 -17.424 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -25.538 4.752 -17.821 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -27.198 4.335 -18.307 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -28.554 5.223 -15.720 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -28.886 3.705 -16.589 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -28.442 3.665 -14.866 1.00 1.00 H new ATOM 173 N GLN A 11 -23.390 1.575 -14.771 1.00 1.00 N ATOM 174 CA GLN A 11 -21.970 1.900 -14.680 1.00 1.00 C ATOM 175 C GLN A 11 -21.700 2.519 -13.313 1.00 1.00 C ATOM 176 O GLN A 11 -22.548 3.214 -12.753 1.00 1.00 O ATOM 177 CB GLN A 11 -21.530 2.841 -15.853 1.00 1.00 C ATOM 178 CG GLN A 11 -21.117 4.240 -15.348 1.00 1.00 C ATOM 179 CD GLN A 11 -20.819 5.158 -16.529 1.00 1.00 C ATOM 180 OE1 GLN A 11 -20.304 4.709 -17.552 1.00 1.00 O ATOM 181 NE2 GLN A 11 -21.106 6.430 -16.442 1.00 1.00 N ATOM 0 H GLN A 11 -23.607 0.584 -14.667 1.00 1.00 H new ATOM 0 HA GLN A 11 -21.374 0.993 -14.779 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -20.695 2.388 -16.388 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -22.349 2.940 -16.565 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -21.915 4.665 -14.739 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -20.237 4.159 -14.709 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -21.533 6.800 -15.593 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -20.903 7.053 -17.224 1.00 1.00 H new ATOM 190 N SER A 12 -20.525 2.248 -12.782 1.00 1.00 N ATOM 191 CA SER A 12 -20.162 2.777 -11.470 1.00 1.00 C ATOM 192 C SER A 12 -21.170 2.296 -10.423 1.00 1.00 C ATOM 193 O SER A 12 -22.233 2.893 -10.255 1.00 1.00 O ATOM 194 CB SER A 12 -20.145 4.309 -11.508 1.00 1.00 C ATOM 195 OG SER A 12 -21.469 4.808 -11.367 1.00 1.00 O ATOM 0 H SER A 12 -19.809 1.673 -13.226 1.00 1.00 H new ATOM 0 HA SER A 12 -19.168 2.418 -11.204 1.00 1.00 H new ATOM 0 HB2 SER A 12 -19.514 4.695 -10.708 1.00 1.00 H new ATOM 0 HB3 SER A 12 -19.714 4.654 -12.448 1.00 1.00 H new ATOM 0 HG SER A 12 -22.108 4.072 -11.467 1.00 1.00 H new ATOM 201 N ASP A 13 -20.844 1.209 -9.726 1.00 1.00 N ATOM 202 CA ASP A 13 -21.744 0.672 -8.714 1.00 1.00 C ATOM 203 C ASP A 13 -21.674 1.509 -7.440 1.00 1.00 C ATOM 204 O ASP A 13 -20.767 2.321 -7.270 1.00 1.00 O ATOM 205 CB ASP A 13 -21.368 -0.777 -8.404 1.00 1.00 C ATOM 206 CG ASP A 13 -19.904 -0.849 -7.990 1.00 1.00 C ATOM 207 OD1 ASP A 13 -19.300 0.201 -7.849 1.00 1.00 O ATOM 208 OD2 ASP A 13 -19.408 -1.950 -7.817 1.00 1.00 O ATOM 0 H ASP A 13 -19.974 0.690 -9.843 1.00 1.00 H new ATOM 0 HA ASP A 13 -22.763 0.706 -9.098 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -22.001 -1.165 -7.606 1.00 1.00 H new ATOM 0 HB3 ASP A 13 -21.540 -1.403 -9.280 1.00 1.00 H new ATOM 213 N TYR A 14 -22.652 1.323 -6.557 1.00 1.00 N ATOM 214 CA TYR A 14 -22.708 2.078 -5.320 1.00 1.00 C ATOM 215 C TYR A 14 -21.530 1.775 -4.407 1.00 1.00 C ATOM 216 O TYR A 14 -21.373 2.429 -3.378 1.00 1.00 O ATOM 217 CB TYR A 14 -24.032 1.774 -4.607 1.00 1.00 C ATOM 218 CG TYR A 14 -24.168 2.633 -3.377 1.00 1.00 C ATOM 219 CD1 TYR A 14 -24.830 3.863 -3.453 1.00 1.00 C ATOM 220 CD2 TYR A 14 -23.628 2.202 -2.161 1.00 1.00 C ATOM 221 CE1 TYR A 14 -24.951 4.664 -2.313 1.00 1.00 C ATOM 222 CE2 TYR A 14 -23.748 3.002 -1.019 1.00 1.00 C ATOM 223 CZ TYR A 14 -24.408 4.235 -1.096 1.00 1.00 C ATOM 224 OH TYR A 14 -24.526 5.026 0.028 1.00 1.00 O ATOM 0 H TYR A 14 -23.413 0.655 -6.680 1.00 1.00 H new ATOM 0 HA TYR A 14 -22.650 3.139 -5.565 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -24.868 1.957 -5.282 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -24.071 0.720 -4.330 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -25.248 4.194 -4.392 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -23.118 1.252 -2.103 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -25.463 5.613 -2.371 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -23.332 2.669 -0.079 1.00 1.00 H new ATOM 0 HH TYR A 14 -24.096 4.581 0.788 1.00 1.00 H new ATOM 234 N MET A 15 -20.706 0.798 -4.798 1.00 1.00 N ATOM 235 CA MET A 15 -19.517 0.392 -4.022 1.00 1.00 C ATOM 236 C MET A 15 -19.459 1.069 -2.653 1.00 1.00 C ATOM 237 O MET A 15 -18.746 2.056 -2.464 1.00 1.00 O ATOM 238 CB MET A 15 -18.252 0.717 -4.822 1.00 1.00 C ATOM 239 CG MET A 15 -16.987 0.309 -4.047 1.00 1.00 C ATOM 240 SD MET A 15 -17.039 -1.461 -3.643 1.00 1.00 S ATOM 241 CE MET A 15 -16.806 -1.311 -1.851 1.00 1.00 C ATOM 0 H MET A 15 -20.838 0.264 -5.657 1.00 1.00 H new ATOM 0 HA MET A 15 -19.585 -0.682 -3.846 1.00 1.00 H new ATOM 0 HB2 MET A 15 -18.280 0.197 -5.779 1.00 1.00 H new ATOM 0 HB3 MET A 15 -18.220 1.784 -5.040 1.00 1.00 H new ATOM 0 HG2 MET A 15 -16.101 0.527 -4.643 1.00 1.00 H new ATOM 0 HG3 MET A 15 -16.908 0.896 -3.132 1.00 1.00 H new ATOM 0 HE1 MET A 15 -16.542 -2.284 -1.436 1.00 1.00 H new ATOM 0 HE2 MET A 15 -16.006 -0.600 -1.646 1.00 1.00 H new ATOM 0 HE3 MET A 15 -17.730 -0.959 -1.392 1.00 1.00 H new ATOM 251 N ASN A 16 -20.259 0.544 -1.723 1.00 1.00 N ATOM 252 CA ASN A 16 -20.347 1.095 -0.356 1.00 1.00 C ATOM 253 C ASN A 16 -19.044 1.778 0.050 1.00 1.00 C ATOM 254 O ASN A 16 -17.965 1.280 -0.254 1.00 1.00 O ATOM 255 CB ASN A 16 -20.680 -0.008 0.666 1.00 1.00 C ATOM 256 CG ASN A 16 -20.846 0.606 2.053 1.00 1.00 C ATOM 257 OD1 ASN A 16 -21.028 1.893 2.170 1.00 1.00 O flip ATOM 258 ND2 ASN A 16 -20.810 -0.106 3.055 1.00 1.00 N flip ATOM 0 H ASN A 16 -20.859 -0.264 -1.886 1.00 1.00 H new ATOM 0 HA ASN A 16 -21.149 1.833 -0.360 1.00 1.00 H new ATOM 0 HB2 ASN A 16 -21.595 -0.523 0.374 1.00 1.00 H new ATOM 0 HB3 ASN A 16 -19.886 -0.754 0.681 1.00 1.00 H new ATOM 0 HD21 ASN A 16 -20.668 -1.112 2.961 1.00 1.00 H new ATOM 0 HD22 ASN A 16 -20.923 0.309 3.980 1.00 1.00 H new ATOM 265 N MET A 17 -19.177 2.938 0.698 1.00 1.00 N ATOM 266 CA MET A 17 -18.028 3.753 1.135 1.00 1.00 C ATOM 267 C MET A 17 -17.636 4.714 0.021 1.00 1.00 C ATOM 268 O MET A 17 -17.755 5.930 0.172 1.00 1.00 O ATOM 269 CB MET A 17 -16.799 2.900 1.543 1.00 1.00 C ATOM 270 CG MET A 17 -17.189 1.751 2.523 1.00 1.00 C ATOM 271 SD MET A 17 -16.734 0.144 1.810 1.00 1.00 S ATOM 272 CE MET A 17 -17.577 -0.919 3.012 1.00 1.00 C ATOM 0 H MET A 17 -20.082 3.343 0.937 1.00 1.00 H new ATOM 0 HA MET A 17 -18.343 4.301 2.023 1.00 1.00 H new ATOM 0 HB2 MET A 17 -16.339 2.476 0.651 1.00 1.00 H new ATOM 0 HB3 MET A 17 -16.052 3.540 2.013 1.00 1.00 H new ATOM 0 HG2 MET A 17 -16.684 1.890 3.479 1.00 1.00 H new ATOM 0 HG3 MET A 17 -18.260 1.780 2.722 1.00 1.00 H new ATOM 0 HE1 MET A 17 -16.896 -1.702 3.346 1.00 1.00 H new ATOM 0 HE2 MET A 17 -17.892 -0.322 3.868 1.00 1.00 H new ATOM 0 HE3 MET A 17 -18.451 -1.373 2.546 1.00 1.00 H new ATOM 282 N THR A 18 -17.188 4.167 -1.104 1.00 1.00 N ATOM 283 CA THR A 18 -16.804 4.995 -2.248 1.00 1.00 C ATOM 284 C THR A 18 -16.325 4.107 -3.418 1.00 1.00 C ATOM 285 O THR A 18 -15.865 2.989 -3.191 1.00 1.00 O ATOM 286 CB THR A 18 -15.711 6.025 -1.827 1.00 1.00 C ATOM 287 OG1 THR A 18 -16.156 7.330 -2.171 1.00 1.00 O ATOM 288 CG2 THR A 18 -14.361 5.762 -2.515 1.00 1.00 C ATOM 0 H THR A 18 -17.081 3.163 -1.251 1.00 1.00 H new ATOM 0 HA THR A 18 -17.675 5.554 -2.590 1.00 1.00 H new ATOM 0 HB THR A 18 -15.559 5.928 -0.752 1.00 1.00 H new ATOM 0 HG1 THR A 18 -15.477 7.987 -1.909 1.00 1.00 H new ATOM 0 HG21 THR A 18 -13.635 6.506 -2.188 1.00 1.00 H new ATOM 0 HG22 THR A 18 -14.005 4.767 -2.249 1.00 1.00 H new ATOM 0 HG23 THR A 18 -14.485 5.826 -3.596 1.00 1.00 H new ATOM 296 N PRO A 19 -16.385 4.584 -4.651 1.00 1.00 N ATOM 297 CA PRO A 19 -15.896 3.793 -5.825 1.00 1.00 C ATOM 298 C PRO A 19 -14.473 3.276 -5.608 1.00 1.00 C ATOM 299 O PRO A 19 -13.650 3.951 -4.989 1.00 1.00 O ATOM 300 CB PRO A 19 -15.933 4.790 -7.001 1.00 1.00 C ATOM 301 CG PRO A 19 -16.892 5.870 -6.601 1.00 1.00 C ATOM 302 CD PRO A 19 -16.939 5.893 -5.065 1.00 1.00 C ATOM 0 HA PRO A 19 -16.509 2.908 -5.998 1.00 1.00 H new ATOM 0 HB2 PRO A 19 -14.942 5.201 -7.195 1.00 1.00 H new ATOM 0 HB3 PRO A 19 -16.259 4.299 -7.918 1.00 1.00 H new ATOM 0 HG2 PRO A 19 -16.568 6.835 -6.990 1.00 1.00 H new ATOM 0 HG3 PRO A 19 -17.882 5.677 -7.013 1.00 1.00 H new ATOM 0 HD2 PRO A 19 -16.349 6.717 -4.663 1.00 1.00 H new ATOM 0 HD3 PRO A 19 -17.958 6.024 -4.702 1.00 1.00 H new ATOM 310 N ARG A 20 -14.211 2.069 -6.113 1.00 1.00 N ATOM 311 CA ARG A 20 -12.892 1.434 -5.979 1.00 1.00 C ATOM 312 C ARG A 20 -11.774 2.471 -5.951 1.00 1.00 C ATOM 313 O ARG A 20 -11.885 3.534 -6.560 1.00 1.00 O ATOM 314 CB ARG A 20 -12.648 0.450 -7.137 1.00 1.00 C ATOM 315 CG ARG A 20 -12.502 1.204 -8.476 1.00 1.00 C ATOM 316 CD ARG A 20 -12.313 0.203 -9.634 1.00 1.00 C ATOM 317 NE ARG A 20 -12.985 0.693 -10.834 1.00 1.00 N ATOM 318 CZ ARG A 20 -12.711 1.888 -11.347 1.00 1.00 C ATOM 319 NH1 ARG A 20 -13.390 2.324 -12.374 1.00 1.00 N ATOM 320 NH2 ARG A 20 -11.751 2.614 -10.845 1.00 1.00 N ATOM 0 H ARG A 20 -14.895 1.508 -6.621 1.00 1.00 H new ATOM 0 HA ARG A 20 -12.885 0.892 -5.033 1.00 1.00 H new ATOM 0 HB2 ARG A 20 -11.747 -0.132 -6.942 1.00 1.00 H new ATOM 0 HB3 ARG A 20 -13.476 -0.256 -7.201 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -13.386 1.816 -8.655 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -11.650 1.882 -8.429 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -11.251 0.062 -9.834 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -12.716 -0.770 -9.354 1.00 1.00 H new ATOM 0 HE ARG A 20 -13.682 0.104 -11.290 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -14.128 1.748 -12.779 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -13.183 3.241 -12.771 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -11.207 2.265 -10.056 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -11.544 3.531 -11.242 1.00 1.00 H new ATOM 334 N ARG A 21 -10.704 2.156 -5.239 1.00 1.00 N ATOM 335 CA ARG A 21 -9.580 3.074 -5.138 1.00 1.00 C ATOM 336 C ARG A 21 -8.741 3.036 -6.421 1.00 1.00 C ATOM 337 O ARG A 21 -8.710 2.022 -7.117 1.00 1.00 O ATOM 338 CB ARG A 21 -8.707 2.719 -3.916 1.00 1.00 C ATOM 339 CG ARG A 21 -8.754 1.209 -3.639 1.00 1.00 C ATOM 340 CD ARG A 21 -8.335 0.420 -4.886 1.00 1.00 C ATOM 341 NE ARG A 21 -7.906 -0.925 -4.514 1.00 1.00 N ATOM 342 CZ ARG A 21 -6.777 -1.130 -3.842 1.00 1.00 C ATOM 343 NH1 ARG A 21 -6.423 -2.344 -3.516 1.00 1.00 N ATOM 344 NH2 ARG A 21 -6.022 -0.122 -3.503 1.00 1.00 N ATOM 0 H ARG A 21 -10.590 1.281 -4.727 1.00 1.00 H new ATOM 0 HA ARG A 21 -9.968 4.084 -5.008 1.00 1.00 H new ATOM 0 HB2 ARG A 21 -7.678 3.030 -4.095 1.00 1.00 H new ATOM 0 HB3 ARG A 21 -9.057 3.266 -3.041 1.00 1.00 H new ATOM 0 HG2 ARG A 21 -8.092 0.965 -2.808 1.00 1.00 H new ATOM 0 HG3 ARG A 21 -9.761 0.919 -3.340 1.00 1.00 H new ATOM 0 HD2 ARG A 21 -9.169 0.363 -5.586 1.00 1.00 H new ATOM 0 HD3 ARG A 21 -7.525 0.939 -5.398 1.00 1.00 H new ATOM 0 HE ARG A 21 -8.484 -1.724 -4.775 1.00 1.00 H new ATOM 0 HH11 ARG A 21 -7.012 -3.135 -3.777 1.00 1.00 H new ATOM 0 HH12 ARG A 21 -5.557 -2.502 -3.001 1.00 1.00 H new ATOM 0 HH21 ARG A 21 -6.297 0.828 -3.753 1.00 1.00 H new ATOM 0 HH22 ARG A 21 -5.157 -0.284 -2.988 1.00 1.00 H new ATOM 358 N PRO A 22 -8.057 4.110 -6.745 1.00 1.00 N ATOM 359 CA PRO A 22 -7.204 4.169 -7.967 1.00 1.00 C ATOM 360 C PRO A 22 -5.891 3.415 -7.759 1.00 1.00 C ATOM 361 O PRO A 22 -5.087 3.779 -6.903 1.00 1.00 O ATOM 362 CB PRO A 22 -6.954 5.669 -8.140 1.00 1.00 C ATOM 363 CG PRO A 22 -6.952 6.194 -6.746 1.00 1.00 C ATOM 364 CD PRO A 22 -8.015 5.387 -5.999 1.00 1.00 C ATOM 0 HA PRO A 22 -7.670 3.707 -8.838 1.00 1.00 H new ATOM 0 HB2 PRO A 22 -6.005 5.861 -8.641 1.00 1.00 H new ATOM 0 HB3 PRO A 22 -7.733 6.137 -8.742 1.00 1.00 H new ATOM 0 HG2 PRO A 22 -5.972 6.074 -6.284 1.00 1.00 H new ATOM 0 HG3 PRO A 22 -7.184 7.259 -6.728 1.00 1.00 H new ATOM 0 HD2 PRO A 22 -7.744 5.234 -4.954 1.00 1.00 H new ATOM 0 HD3 PRO A 22 -8.982 5.890 -6.007 1.00 1.00 H new ATOM 372 N GLY A 23 -5.685 2.366 -8.542 1.00 1.00 N ATOM 373 CA GLY A 23 -4.465 1.567 -8.421 1.00 1.00 C ATOM 374 C GLY A 23 -3.234 2.462 -8.302 1.00 1.00 C ATOM 375 O GLY A 23 -2.830 3.115 -9.265 1.00 1.00 O ATOM 0 H GLY A 23 -6.335 2.048 -9.261 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -4.535 0.920 -7.546 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -4.364 0.917 -9.290 1.00 1.00 H new ATOM 379 N LEU A 24 -2.639 2.482 -7.108 1.00 1.00 N ATOM 380 CA LEU A 24 -1.448 3.295 -6.857 1.00 1.00 C ATOM 381 C LEU A 24 -0.566 2.629 -5.797 1.00 1.00 C ATOM 382 O LEU A 24 0.201 3.299 -5.106 1.00 1.00 O ATOM 383 CB LEU A 24 -1.860 4.702 -6.381 1.00 1.00 C ATOM 384 CG LEU A 24 -0.707 5.707 -6.608 1.00 1.00 C ATOM 385 CD1 LEU A 24 -0.780 6.292 -8.027 1.00 1.00 C ATOM 386 CD2 LEU A 24 -0.806 6.854 -5.590 1.00 1.00 C ATOM 0 H LEU A 24 -2.961 1.946 -6.302 1.00 1.00 H new ATOM 0 HA LEU A 24 -0.883 3.382 -7.785 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.748 5.030 -6.921 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -2.122 4.673 -5.323 1.00 1.00 H new ATOM 0 HG LEU A 24 0.239 5.181 -6.482 1.00 1.00 H new ATOM 0 HD11 LEU A 24 0.038 6.998 -8.172 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -0.698 5.487 -8.757 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -1.731 6.807 -8.160 1.00 1.00 H new ATOM 0 HD21 LEU A 24 0.009 7.559 -5.755 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -1.760 7.367 -5.712 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -0.738 6.451 -4.580 1.00 1.00 H new ATOM 398 N THR A 25 -0.685 1.307 -5.677 1.00 1.00 N ATOM 399 CA THR A 25 0.108 0.547 -4.693 1.00 1.00 C ATOM 400 C THR A 25 1.328 -0.096 -5.353 1.00 1.00 C ATOM 401 O THR A 25 2.463 0.172 -4.959 1.00 1.00 O ATOM 402 CB THR A 25 -0.756 -0.548 -4.036 1.00 1.00 C ATOM 403 OG1 THR A 25 -1.503 -1.218 -5.041 1.00 1.00 O ATOM 404 CG2 THR A 25 -1.726 0.046 -2.994 1.00 1.00 C ATOM 0 H THR A 25 -1.316 0.738 -6.241 1.00 1.00 H new ATOM 0 HA THR A 25 0.449 1.246 -3.929 1.00 1.00 H new ATOM 0 HB THR A 25 -0.092 -1.245 -3.524 1.00 1.00 H new ATOM 0 HG1 THR A 25 -2.053 -1.917 -4.629 1.00 1.00 H new ATOM 0 HG21 THR A 25 -2.319 -0.754 -2.551 1.00 1.00 H new ATOM 0 HG22 THR A 25 -1.157 0.551 -2.213 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.389 0.762 -3.480 1.00 1.00 H new ATOM 412 N ARG A 26 1.088 -0.949 -6.349 1.00 1.00 N ATOM 413 CA ARG A 26 2.180 -1.635 -7.053 1.00 1.00 C ATOM 414 C ARG A 26 3.377 -0.699 -7.234 1.00 1.00 C ATOM 415 O ARG A 26 3.206 0.460 -7.599 1.00 1.00 O ATOM 416 CB ARG A 26 1.702 -2.119 -8.434 1.00 1.00 C ATOM 417 CG ARG A 26 0.858 -1.025 -9.094 1.00 1.00 C ATOM 418 CD ARG A 26 0.402 -1.490 -10.478 1.00 1.00 C ATOM 419 NE ARG A 26 1.554 -1.675 -11.355 1.00 1.00 N ATOM 420 CZ ARG A 26 2.100 -0.650 -12.002 1.00 1.00 C ATOM 421 NH1 ARG A 26 3.122 -0.846 -12.789 1.00 1.00 N ATOM 422 NH2 ARG A 26 1.617 0.554 -11.846 1.00 1.00 N ATOM 0 H ARG A 26 0.155 -1.183 -6.687 1.00 1.00 H new ATOM 0 HA ARG A 26 2.484 -2.492 -6.452 1.00 1.00 H new ATOM 0 HB2 ARG A 26 2.559 -2.361 -9.063 1.00 1.00 H new ATOM 0 HB3 ARG A 26 1.116 -3.032 -8.328 1.00 1.00 H new ATOM 0 HG2 ARG A 26 -0.008 -0.796 -8.473 1.00 1.00 H new ATOM 0 HG3 ARG A 26 1.439 -0.107 -9.181 1.00 1.00 H new ATOM 0 HD2 ARG A 26 -0.151 -2.425 -10.391 1.00 1.00 H new ATOM 0 HD3 ARG A 26 -0.278 -0.756 -10.910 1.00 1.00 H new ATOM 0 HE ARG A 26 1.948 -2.608 -11.474 1.00 1.00 H new ATOM 0 HH11 ARG A 26 3.502 -1.785 -12.908 1.00 1.00 H new ATOM 0 HH12 ARG A 26 3.541 -0.060 -13.286 1.00 1.00 H new ATOM 0 HH21 ARG A 26 0.821 0.708 -11.228 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.036 1.340 -12.343 1.00 1.00 H new ATOM 436 N LYS A 27 4.583 -1.215 -6.963 1.00 1.00 N ATOM 437 CA LYS A 27 5.811 -0.423 -7.089 1.00 1.00 C ATOM 438 C LYS A 27 5.685 0.574 -8.253 1.00 1.00 C ATOM 439 O LYS A 27 5.292 0.176 -9.349 1.00 1.00 O ATOM 440 CB LYS A 27 7.016 -1.340 -7.345 1.00 1.00 C ATOM 441 CG LYS A 27 8.306 -0.530 -7.176 1.00 1.00 C ATOM 442 CD LYS A 27 9.539 -1.414 -7.456 1.00 1.00 C ATOM 443 CE LYS A 27 9.871 -1.396 -8.952 1.00 1.00 C ATOM 444 NZ LYS A 27 10.550 -0.114 -9.286 1.00 1.00 N ATOM 0 H LYS A 27 4.733 -2.176 -6.656 1.00 1.00 H new ATOM 0 HA LYS A 27 5.961 0.121 -6.156 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.005 -2.179 -6.649 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.963 -1.759 -8.350 1.00 1.00 H new ATOM 0 HG2 LYS A 27 8.300 0.322 -7.856 1.00 1.00 H new ATOM 0 HG3 LYS A 27 8.361 -0.129 -6.164 1.00 1.00 H new ATOM 0 HD2 LYS A 27 10.393 -1.054 -6.882 1.00 1.00 H new ATOM 0 HD3 LYS A 27 9.345 -2.436 -7.131 1.00 1.00 H new ATOM 0 HE2 LYS A 27 10.514 -2.239 -9.204 1.00 1.00 H new ATOM 0 HE3 LYS A 27 8.960 -1.503 -9.541 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 11.178 -0.256 -10.103 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 9.837 0.606 -9.519 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 11.110 0.205 -8.470 1.00 1.00 H new ATOM 458 N PRO A 28 5.976 1.844 -8.060 1.00 1.00 N ATOM 459 CA PRO A 28 5.840 2.849 -9.153 1.00 1.00 C ATOM 460 C PRO A 28 6.992 2.796 -10.157 1.00 1.00 C ATOM 461 O PRO A 28 7.494 3.833 -10.585 1.00 1.00 O ATOM 462 CB PRO A 28 5.812 4.176 -8.394 1.00 1.00 C ATOM 463 CG PRO A 28 6.701 3.937 -7.222 1.00 1.00 C ATOM 464 CD PRO A 28 6.460 2.478 -6.814 1.00 1.00 C ATOM 0 HA PRO A 28 4.955 2.679 -9.766 1.00 1.00 H new ATOM 0 HB2 PRO A 28 6.177 4.997 -9.011 1.00 1.00 H new ATOM 0 HB3 PRO A 28 4.801 4.437 -8.082 1.00 1.00 H new ATOM 0 HG2 PRO A 28 7.746 4.104 -7.482 1.00 1.00 H new ATOM 0 HG3 PRO A 28 6.463 4.617 -6.404 1.00 1.00 H new ATOM 0 HD2 PRO A 28 7.374 2.006 -6.453 1.00 1.00 H new ATOM 0 HD3 PRO A 28 5.724 2.402 -6.013 1.00 1.00 H new ATOM 472 N TYR A 29 7.368 1.573 -10.531 1.00 1.00 N ATOM 473 CA TYR A 29 8.443 1.328 -11.511 1.00 1.00 C ATOM 474 C TYR A 29 9.695 2.175 -11.253 1.00 1.00 C ATOM 475 O TYR A 29 9.619 3.396 -11.151 1.00 1.00 O ATOM 476 CB TYR A 29 7.923 1.583 -12.932 1.00 1.00 C ATOM 477 CG TYR A 29 7.362 2.981 -13.025 1.00 1.00 C ATOM 478 CD1 TYR A 29 8.215 4.067 -13.259 1.00 1.00 C ATOM 479 CD2 TYR A 29 5.989 3.195 -12.853 1.00 1.00 C ATOM 480 CE1 TYR A 29 7.694 5.366 -13.313 1.00 1.00 C ATOM 481 CE2 TYR A 29 5.468 4.494 -12.915 1.00 1.00 C ATOM 482 CZ TYR A 29 6.321 5.580 -13.143 1.00 1.00 C ATOM 483 OH TYR A 29 5.811 6.859 -13.181 1.00 1.00 O ATOM 0 H TYR A 29 6.941 0.721 -10.168 1.00 1.00 H new ATOM 0 HA TYR A 29 8.739 0.285 -11.401 1.00 1.00 H new ATOM 0 HB2 TYR A 29 8.730 1.456 -13.653 1.00 1.00 H new ATOM 0 HB3 TYR A 29 7.153 0.854 -13.184 1.00 1.00 H new ATOM 0 HD1 TYR A 29 9.273 3.903 -13.398 1.00 1.00 H new ATOM 0 HD2 TYR A 29 5.331 2.358 -12.672 1.00 1.00 H new ATOM 0 HE1 TYR A 29 8.353 6.204 -13.486 1.00 1.00 H new ATOM 0 HE2 TYR A 29 4.408 4.657 -12.787 1.00 1.00 H new ATOM 0 HH TYR A 29 4.841 6.828 -13.047 1.00 1.00 H new ATOM 493 N GLN A 30 10.834 1.465 -11.160 1.00 1.00 N ATOM 494 CA GLN A 30 12.177 2.037 -10.918 1.00 1.00 C ATOM 495 C GLN A 30 12.687 1.613 -9.529 1.00 1.00 C ATOM 496 O GLN A 30 12.573 2.349 -8.555 1.00 1.00 O ATOM 497 CB GLN A 30 12.221 3.577 -11.102 1.00 1.00 C ATOM 498 CG GLN A 30 11.652 4.351 -9.886 1.00 1.00 C ATOM 499 CD GLN A 30 10.991 5.659 -10.341 1.00 1.00 C ATOM 500 OE1 GLN A 30 10.805 5.889 -11.539 1.00 1.00 O ATOM 501 NE2 GLN A 30 10.624 6.538 -9.453 1.00 1.00 N ATOM 0 H GLN A 30 10.849 0.449 -11.253 1.00 1.00 H new ATOM 0 HA GLN A 30 12.847 1.633 -11.677 1.00 1.00 H new ATOM 0 HB2 GLN A 30 13.252 3.887 -11.273 1.00 1.00 H new ATOM 0 HB3 GLN A 30 11.655 3.847 -11.994 1.00 1.00 H new ATOM 0 HG2 GLN A 30 10.924 3.732 -9.362 1.00 1.00 H new ATOM 0 HG3 GLN A 30 12.453 4.568 -9.179 1.00 1.00 H new ATOM 0 HE21 GLN A 30 10.775 6.354 -8.461 1.00 1.00 H new ATOM 0 HE22 GLN A 30 10.186 7.410 -9.749 1.00 1.00 H new ATOM 510 N PRO A 31 13.233 0.424 -9.408 1.00 1.00 N ATOM 511 CA PRO A 31 13.726 -0.087 -8.092 1.00 1.00 C ATOM 512 C PRO A 31 14.671 0.889 -7.394 1.00 1.00 C ATOM 513 O PRO A 31 14.534 1.136 -6.200 1.00 1.00 O ATOM 514 CB PRO A 31 14.441 -1.400 -8.455 1.00 1.00 C ATOM 515 CG PRO A 31 13.810 -1.842 -9.735 1.00 1.00 C ATOM 516 CD PRO A 31 13.442 -0.563 -10.487 1.00 1.00 C ATOM 0 HA PRO A 31 12.912 -0.224 -7.380 1.00 1.00 H new ATOM 0 HB2 PRO A 31 15.513 -1.245 -8.576 1.00 1.00 H new ATOM 0 HB3 PRO A 31 14.313 -2.148 -7.673 1.00 1.00 H new ATOM 0 HG2 PRO A 31 14.498 -2.453 -10.319 1.00 1.00 H new ATOM 0 HG3 PRO A 31 12.926 -2.451 -9.544 1.00 1.00 H new ATOM 0 HD2 PRO A 31 14.237 -0.254 -11.165 1.00 1.00 H new ATOM 0 HD3 PRO A 31 12.543 -0.696 -11.089 1.00 1.00 H new ATOM 524 N TYR A 32 15.609 1.444 -8.154 1.00 1.00 N ATOM 525 CA TYR A 32 16.574 2.412 -7.606 1.00 1.00 C ATOM 526 C TYR A 32 17.035 1.994 -6.200 1.00 1.00 C ATOM 527 O TYR A 32 16.319 2.189 -5.218 1.00 1.00 O ATOM 528 CB TYR A 32 15.922 3.822 -7.591 1.00 1.00 C ATOM 529 CG TYR A 32 16.276 4.592 -6.328 1.00 1.00 C ATOM 530 CD1 TYR A 32 17.554 5.146 -6.180 1.00 1.00 C ATOM 531 CD2 TYR A 32 15.330 4.732 -5.305 1.00 1.00 C ATOM 532 CE1 TYR A 32 17.883 5.841 -5.008 1.00 1.00 C ATOM 533 CE2 TYR A 32 15.659 5.428 -4.136 1.00 1.00 C ATOM 534 CZ TYR A 32 16.936 5.983 -3.988 1.00 1.00 C ATOM 535 OH TYR A 32 17.262 6.668 -2.835 1.00 1.00 O ATOM 0 H TYR A 32 15.728 1.246 -9.148 1.00 1.00 H new ATOM 0 HA TYR A 32 17.462 2.437 -8.238 1.00 1.00 H new ATOM 0 HB2 TYR A 32 16.251 4.385 -8.465 1.00 1.00 H new ATOM 0 HB3 TYR A 32 14.839 3.723 -7.665 1.00 1.00 H new ATOM 0 HD1 TYR A 32 18.285 5.038 -6.968 1.00 1.00 H new ATOM 0 HD2 TYR A 32 14.346 4.303 -5.418 1.00 1.00 H new ATOM 0 HE1 TYR A 32 18.869 6.267 -4.892 1.00 1.00 H new ATOM 0 HE2 TYR A 32 14.928 5.537 -3.348 1.00 1.00 H new ATOM 0 HH TYR A 32 16.491 6.675 -2.230 1.00 1.00 H new ATOM 545 N ALA A 33 18.241 1.444 -6.106 1.00 1.00 N ATOM 546 CA ALA A 33 18.773 1.031 -4.811 1.00 1.00 C ATOM 547 C ALA A 33 20.299 0.988 -4.825 1.00 1.00 C ATOM 548 O ALA A 33 20.886 -0.092 -4.905 1.00 1.00 O ATOM 549 CB ALA A 33 18.247 -0.357 -4.450 1.00 1.00 C ATOM 0 H ALA A 33 18.861 1.275 -6.898 1.00 1.00 H new ATOM 0 HA ALA A 33 18.447 1.763 -4.072 1.00 1.00 H new ATOM 0 HB1 ALA A 33 18.649 -0.658 -3.482 1.00 1.00 H new ATOM 0 HB2 ALA A 33 17.158 -0.332 -4.399 1.00 1.00 H new ATOM 0 HB3 ALA A 33 18.558 -1.073 -5.211 1.00 1.00 H new ATOM 555 N PRO A 34 20.959 2.117 -4.731 1.00 1.00 N ATOM 556 CA PRO A 34 22.448 2.146 -4.721 1.00 1.00 C ATOM 557 C PRO A 34 22.994 1.219 -3.641 1.00 1.00 C ATOM 558 O PRO A 34 22.898 1.511 -2.449 1.00 1.00 O ATOM 559 CB PRO A 34 22.789 3.621 -4.438 1.00 1.00 C ATOM 560 CG PRO A 34 21.578 4.388 -4.872 1.00 1.00 C ATOM 561 CD PRO A 34 20.380 3.467 -4.630 1.00 1.00 C ATOM 0 HA PRO A 34 22.891 1.798 -5.654 1.00 1.00 H new ATOM 0 HB2 PRO A 34 23.000 3.782 -3.381 1.00 1.00 H new ATOM 0 HB3 PRO A 34 23.674 3.935 -4.991 1.00 1.00 H new ATOM 0 HG2 PRO A 34 21.479 5.313 -4.304 1.00 1.00 H new ATOM 0 HG3 PRO A 34 21.649 4.666 -5.924 1.00 1.00 H new ATOM 0 HD2 PRO A 34 19.932 3.640 -3.651 1.00 1.00 H new ATOM 0 HD3 PRO A 34 19.596 3.624 -5.371 1.00 1.00 H new ATOM 569 N ALA A 35 23.552 0.092 -4.069 1.00 1.00 N ATOM 570 CA ALA A 35 24.097 -0.891 -3.122 1.00 1.00 C ATOM 571 C ALA A 35 25.548 -0.572 -2.783 1.00 1.00 C ATOM 572 O ALA A 35 25.850 -0.184 -1.654 1.00 1.00 O ATOM 573 CB ALA A 35 23.986 -2.324 -3.675 1.00 1.00 C ATOM 0 H ALA A 35 23.641 -0.168 -5.051 1.00 1.00 H new ATOM 0 HA ALA A 35 23.503 -0.830 -2.210 1.00 1.00 H new ATOM 0 HB1 ALA A 35 24.398 -3.027 -2.950 1.00 1.00 H new ATOM 0 HB2 ALA A 35 22.938 -2.563 -3.858 1.00 1.00 H new ATOM 0 HB3 ALA A 35 24.543 -2.398 -4.609 1.00 1.00 H new ATOM 579 N ARG A 36 26.439 -0.727 -3.762 1.00 1.00 N ATOM 580 CA ARG A 36 27.865 -0.442 -3.554 1.00 1.00 C ATOM 581 C ARG A 36 28.322 -0.887 -2.164 1.00 1.00 C ATOM 582 O ARG A 36 28.137 -0.175 -1.177 1.00 1.00 O ATOM 583 CB ARG A 36 28.109 1.061 -3.739 1.00 1.00 C ATOM 584 CG ARG A 36 29.560 1.421 -3.394 1.00 1.00 C ATOM 585 CD ARG A 36 30.517 0.576 -4.237 1.00 1.00 C ATOM 586 NE ARG A 36 29.975 0.383 -5.576 1.00 1.00 N ATOM 587 CZ ARG A 36 29.995 1.363 -6.472 1.00 1.00 C ATOM 588 NH1 ARG A 36 29.520 1.159 -7.671 1.00 1.00 N ATOM 589 NH2 ARG A 36 30.482 2.530 -6.152 1.00 1.00 N ATOM 0 H ARG A 36 26.204 -1.046 -4.702 1.00 1.00 H new ATOM 0 HA ARG A 36 28.446 -1.003 -4.286 1.00 1.00 H new ATOM 0 HB2 ARG A 36 27.893 1.345 -4.769 1.00 1.00 H new ATOM 0 HB3 ARG A 36 27.428 1.626 -3.103 1.00 1.00 H new ATOM 0 HG2 ARG A 36 29.736 2.481 -3.580 1.00 1.00 H new ATOM 0 HG3 ARG A 36 29.745 1.248 -2.334 1.00 1.00 H new ATOM 0 HD2 ARG A 36 31.489 1.066 -4.298 1.00 1.00 H new ATOM 0 HD3 ARG A 36 30.677 -0.391 -3.759 1.00 1.00 H new ATOM 0 HE ARG A 36 29.574 -0.520 -5.829 1.00 1.00 H new ATOM 0 HH11 ARG A 36 29.134 0.248 -7.918 1.00 1.00 H new ATOM 0 HH12 ARG A 36 29.535 1.911 -8.360 1.00 1.00 H new ATOM 0 HH21 ARG A 36 30.848 2.690 -5.213 1.00 1.00 H new ATOM 0 HH22 ARG A 36 30.497 3.282 -6.840 1.00 1.00 H new ATOM 603 N ASP A 37 28.922 -2.071 -2.096 1.00 1.00 N ATOM 604 CA ASP A 37 29.401 -2.601 -0.822 1.00 1.00 C ATOM 605 C ASP A 37 30.391 -1.636 -0.175 1.00 1.00 C ATOM 606 O ASP A 37 30.873 -0.705 -0.820 1.00 1.00 O ATOM 607 CB ASP A 37 30.077 -3.958 -1.034 1.00 1.00 C ATOM 608 CG ASP A 37 31.311 -3.799 -1.917 1.00 1.00 C ATOM 609 OD1 ASP A 37 32.016 -4.777 -2.095 1.00 1.00 O ATOM 610 OD2 ASP A 37 31.532 -2.700 -2.401 1.00 1.00 O ATOM 0 H ASP A 37 29.088 -2.678 -2.899 1.00 1.00 H new ATOM 0 HA ASP A 37 28.543 -2.723 -0.161 1.00 1.00 H new ATOM 0 HB2 ASP A 37 30.361 -4.385 -0.072 1.00 1.00 H new ATOM 0 HB3 ASP A 37 29.377 -4.653 -1.497 1.00 1.00 H new ATOM 615 N PHE A 38 30.682 -1.860 1.108 1.00 1.00 N ATOM 616 CA PHE A 38 31.612 -0.996 1.838 1.00 1.00 C ATOM 617 C PHE A 38 32.255 -1.751 3.007 1.00 1.00 C ATOM 618 O PHE A 38 33.024 -1.178 3.777 1.00 1.00 O ATOM 619 CB PHE A 38 30.849 0.237 2.366 1.00 1.00 C ATOM 620 CG PHE A 38 31.793 1.405 2.577 1.00 1.00 C ATOM 621 CD1 PHE A 38 31.999 2.336 1.549 1.00 1.00 C ATOM 622 CD2 PHE A 38 32.461 1.559 3.801 1.00 1.00 C ATOM 623 CE1 PHE A 38 32.872 3.414 1.744 1.00 1.00 C ATOM 624 CE2 PHE A 38 33.332 2.638 3.993 1.00 1.00 C ATOM 625 CZ PHE A 38 33.538 3.563 2.965 1.00 1.00 C ATOM 0 H PHE A 38 30.292 -2.625 1.659 1.00 1.00 H new ATOM 0 HA PHE A 38 32.405 -0.679 1.161 1.00 1.00 H new ATOM 0 HB2 PHE A 38 30.069 0.518 1.659 1.00 1.00 H new ATOM 0 HB3 PHE A 38 30.354 -0.011 3.305 1.00 1.00 H new ATOM 0 HD1 PHE A 38 31.484 2.222 0.606 1.00 1.00 H new ATOM 0 HD2 PHE A 38 32.303 0.845 4.596 1.00 1.00 H new ATOM 0 HE1 PHE A 38 33.031 4.130 0.951 1.00 1.00 H new ATOM 0 HE2 PHE A 38 33.845 2.756 4.936 1.00 1.00 H new ATOM 0 HZ PHE A 38 34.212 4.394 3.114 1.00 1.00 H new ATOM 635 N ALA A 39 31.927 -3.032 3.145 1.00 1.00 N ATOM 636 CA ALA A 39 32.480 -3.831 4.251 1.00 1.00 C ATOM 637 C ALA A 39 34.004 -3.916 4.180 1.00 1.00 C ATOM 638 O ALA A 39 34.671 -3.989 5.214 1.00 1.00 O ATOM 639 CB ALA A 39 31.880 -5.252 4.293 1.00 1.00 C ATOM 0 H ALA A 39 31.295 -3.537 2.523 1.00 1.00 H new ATOM 0 HA ALA A 39 32.202 -3.314 5.169 1.00 1.00 H new ATOM 0 HB1 ALA A 39 32.316 -5.807 5.124 1.00 1.00 H new ATOM 0 HB2 ALA A 39 30.800 -5.187 4.427 1.00 1.00 H new ATOM 0 HB3 ALA A 39 32.099 -5.767 3.358 1.00 1.00 H new ATOM 645 N ALA A 40 34.564 -3.889 2.967 1.00 1.00 N ATOM 646 CA ALA A 40 36.022 -3.947 2.808 1.00 1.00 C ATOM 647 C ALA A 40 36.563 -2.563 2.500 1.00 1.00 C ATOM 648 O ALA A 40 37.651 -2.196 2.943 1.00 1.00 O ATOM 649 CB ALA A 40 36.417 -4.915 1.683 1.00 1.00 C ATOM 0 H ALA A 40 34.041 -3.828 2.093 1.00 1.00 H new ATOM 0 HA ALA A 40 36.451 -4.310 3.742 1.00 1.00 H new ATOM 0 HB1 ALA A 40 37.503 -4.938 1.587 1.00 1.00 H new ATOM 0 HB2 ALA A 40 36.052 -5.915 1.918 1.00 1.00 H new ATOM 0 HB3 ALA A 40 35.977 -4.580 0.744 1.00 1.00 H new ATOM 655 N TYR A 41 35.778 -1.794 1.747 1.00 1.00 N ATOM 656 CA TYR A 41 36.167 -0.422 1.377 1.00 1.00 C ATOM 657 C TYR A 41 37.672 -0.319 1.159 1.00 1.00 C ATOM 658 O TYR A 41 38.370 0.360 1.908 1.00 1.00 O ATOM 659 CB TYR A 41 35.746 0.542 2.487 1.00 1.00 C ATOM 660 CG TYR A 41 36.225 1.944 2.171 1.00 1.00 C ATOM 661 CD1 TYR A 41 35.682 2.640 1.082 1.00 1.00 C ATOM 662 CD2 TYR A 41 37.202 2.551 2.971 1.00 1.00 C ATOM 663 CE1 TYR A 41 36.120 3.939 0.793 1.00 1.00 C ATOM 664 CE2 TYR A 41 37.638 3.850 2.681 1.00 1.00 C ATOM 665 CZ TYR A 41 37.097 4.544 1.593 1.00 1.00 C ATOM 666 OH TYR A 41 37.528 5.824 1.307 1.00 1.00 O ATOM 0 H TYR A 41 34.873 -2.089 1.380 1.00 1.00 H new ATOM 0 HA TYR A 41 35.666 -0.161 0.445 1.00 1.00 H new ATOM 0 HB2 TYR A 41 34.661 0.535 2.592 1.00 1.00 H new ATOM 0 HB3 TYR A 41 36.161 0.214 3.440 1.00 1.00 H new ATOM 0 HD1 TYR A 41 34.926 2.175 0.466 1.00 1.00 H new ATOM 0 HD2 TYR A 41 37.619 2.017 3.812 1.00 1.00 H new ATOM 0 HE1 TYR A 41 35.704 4.474 -0.048 1.00 1.00 H new ATOM 0 HE2 TYR A 41 38.392 4.316 3.297 1.00 1.00 H new ATOM 0 HH TYR A 41 38.207 6.094 1.960 1.00 1.00 H new ATOM 676 N ARG A 42 38.156 -1.016 0.135 1.00 1.00 N ATOM 677 CA ARG A 42 39.595 -1.024 -0.189 1.00 1.00 C ATOM 678 C ARG A 42 40.242 0.341 0.135 1.00 1.00 C ATOM 679 O ARG A 42 39.665 1.378 -0.197 1.00 1.00 O ATOM 680 CB ARG A 42 39.822 -1.340 -1.682 1.00 1.00 C ATOM 681 CG ARG A 42 39.430 -0.131 -2.553 1.00 1.00 C ATOM 682 CD ARG A 42 39.122 -0.600 -3.980 1.00 1.00 C ATOM 683 NE ARG A 42 39.992 -1.712 -4.338 1.00 1.00 N ATOM 684 CZ ARG A 42 41.300 -1.536 -4.504 1.00 1.00 C ATOM 685 NH1 ARG A 42 42.060 -2.551 -4.816 1.00 1.00 N ATOM 686 NH2 ARG A 42 41.825 -0.350 -4.356 1.00 1.00 N ATOM 0 H ARG A 42 37.582 -1.584 -0.488 1.00 1.00 H new ATOM 0 HA ARG A 42 40.059 -1.799 0.421 1.00 1.00 H new ATOM 0 HB2 ARG A 42 40.868 -1.594 -1.851 1.00 1.00 H new ATOM 0 HB3 ARG A 42 39.232 -2.210 -1.970 1.00 1.00 H new ATOM 0 HG2 ARG A 42 38.559 0.368 -2.128 1.00 1.00 H new ATOM 0 HG3 ARG A 42 40.240 0.598 -2.566 1.00 1.00 H new ATOM 0 HD2 ARG A 42 38.078 -0.906 -4.054 1.00 1.00 H new ATOM 0 HD3 ARG A 42 39.263 0.223 -4.681 1.00 1.00 H new ATOM 0 HE ARG A 42 39.591 -2.642 -4.464 1.00 1.00 H new ATOM 0 HH11 ARG A 42 41.651 -3.478 -4.932 1.00 1.00 H new ATOM 0 HH12 ARG A 42 43.063 -2.417 -4.943 1.00 1.00 H new ATOM 0 HH21 ARG A 42 41.232 0.443 -4.113 1.00 1.00 H new ATOM 0 HH22 ARG A 42 42.828 -0.217 -4.484 1.00 1.00 H new ATOM 700 N PRO A 43 41.407 0.384 0.762 1.00 1.00 N ATOM 701 CA PRO A 43 42.076 1.674 1.096 1.00 1.00 C ATOM 702 C PRO A 43 41.911 2.713 -0.012 1.00 1.00 C ATOM 703 CB PRO A 43 43.540 1.269 1.268 1.00 1.00 C ATOM 704 CG PRO A 43 43.480 -0.117 1.820 1.00 1.00 C ATOM 705 CD PRO A 43 42.221 -0.766 1.222 1.00 1.00 C ATOM 706 OXT PRO A 43 42.369 2.455 -1.112 1.00 1.00 O ATOM 0 HA PRO A 43 41.652 2.150 1.980 1.00 1.00 H new ATOM 0 HB2 PRO A 43 44.074 1.295 0.318 1.00 1.00 H new ATOM 0 HB3 PRO A 43 44.062 1.944 1.946 1.00 1.00 H new ATOM 0 HG2 PRO A 43 44.373 -0.681 1.552 1.00 1.00 H new ATOM 0 HG3 PRO A 43 43.429 -0.100 2.909 1.00 1.00 H new ATOM 0 HD2 PRO A 43 42.470 -1.434 0.397 1.00 1.00 H new ATOM 0 HD3 PRO A 43 41.688 -1.361 1.964 1.00 1.00 H new TER 714 PRO A 43