USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0178 K(o=-0.018,f=-1) USER MOD Single : A 11 ASN : amide:sc= -0.0784 K(o=-0.078,f=-0.94) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 73:sc= 0.775 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= 1.19 (180deg=1.06) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0164 USER MOD Single : A 33 SER OG : rot 98:sc= 1.2 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 TYR OH : rot 101:sc= -0.0664 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.413 -5.208 0.439 1.00 10.00 N ATOM 14 CA ILE A 2 -3.788 -5.403 -0.873 1.00 10.00 C ATOM 15 C ILE A 2 -4.030 -6.830 -1.391 1.00 10.00 C ATOM 16 O ILE A 2 -4.236 -7.773 -0.621 1.00 10.00 O ATOM 17 CB ILE A 2 -2.275 -5.062 -0.841 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.534 -5.745 0.333 1.00 10.00 C ATOM 19 CG2 ILE A 2 -2.096 -3.534 -0.821 1.00 10.00 C ATOM 20 CD1 ILE A 2 -0.005 -5.693 0.225 1.00 10.00 C ATOM 0 HA ILE A 2 -4.260 -4.710 -1.570 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.817 -5.462 -1.746 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.838 -5.270 1.266 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.848 -6.787 0.389 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -1.033 -3.292 -0.798 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.547 -3.103 -1.715 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.580 -3.122 0.064 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.438 -6.193 1.086 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.312 -6.195 -0.689 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.323 -4.654 0.201 1.00 10.00 H new ATOM 32 N LYS A 3 -3.944 -6.973 -2.710 1.00 10.00 N ATOM 33 CA LYS A 3 -3.990 -8.212 -3.466 1.00 10.00 C ATOM 34 C LYS A 3 -2.685 -8.271 -4.261 1.00 10.00 C ATOM 35 O LYS A 3 -2.044 -7.240 -4.497 1.00 10.00 O ATOM 36 CB LYS A 3 -5.236 -8.182 -4.384 1.00 10.00 C ATOM 37 CG LYS A 3 -5.754 -9.556 -4.849 1.00 10.00 C ATOM 38 CD LYS A 3 -6.403 -10.353 -3.704 1.00 10.00 C ATOM 39 CE LYS A 3 -6.950 -11.718 -4.152 1.00 10.00 C ATOM 40 NZ LYS A 3 -8.216 -11.627 -4.920 1.00 10.00 N ATOM 0 H LYS A 3 -3.832 -6.163 -3.320 1.00 10.00 H new ATOM 0 HA LYS A 3 -4.075 -9.098 -2.837 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -6.041 -7.670 -3.857 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -5.001 -7.585 -5.265 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -6.481 -9.416 -5.649 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -4.928 -10.131 -5.266 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -5.668 -10.505 -2.913 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.215 -9.766 -3.276 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -6.199 -12.218 -4.763 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -7.112 -12.342 -3.273 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -8.528 -12.582 -5.190 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -8.947 -11.177 -4.332 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -8.062 -11.058 -5.777 1.00 10.00 H new ATOM 54 N LEU A 4 -2.297 -9.469 -4.688 1.00 10.00 N ATOM 55 CA LEU A 4 -1.142 -9.696 -5.549 1.00 10.00 C ATOM 56 C LEU A 4 -1.703 -10.259 -6.846 1.00 10.00 C ATOM 57 O LEU A 4 -2.605 -11.100 -6.808 1.00 10.00 O ATOM 58 CB LEU A 4 -0.150 -10.676 -4.895 1.00 10.00 C ATOM 59 CG LEU A 4 0.451 -10.193 -3.559 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.410 -11.252 -3.008 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.199 -8.864 -3.702 1.00 10.00 C ATOM 0 H LEU A 4 -2.788 -10.328 -4.439 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.584 -8.777 -5.724 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.657 -11.626 -4.727 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.663 -10.869 -5.595 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.380 -10.036 -2.872 1.00 10.00 H new ATOM 0 HD11 LEU A 4 1.831 -10.905 -2.064 1.00 10.00 H new ATOM 0 HD12 LEU A 4 0.868 -12.183 -2.843 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.214 -11.422 -3.724 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.603 -8.568 -2.734 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.015 -8.981 -4.415 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.512 -8.096 -4.059 1.00 10.00 H new ATOM 73 N VAL A 5 -1.212 -9.773 -7.984 1.00 10.00 N ATOM 74 CA VAL A 5 -1.886 -9.949 -9.268 1.00 10.00 C ATOM 75 C VAL A 5 -0.824 -10.273 -10.320 1.00 10.00 C ATOM 76 O VAL A 5 0.280 -9.729 -10.256 1.00 10.00 O ATOM 77 CB VAL A 5 -2.697 -8.675 -9.622 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.827 -9.040 -10.593 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.347 -7.960 -8.421 1.00 10.00 C ATOM 0 H VAL A 5 -0.339 -9.248 -8.042 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.600 -10.772 -9.226 1.00 10.00 H new ATOM 0 HB VAL A 5 -1.966 -7.990 -10.052 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.397 -8.145 -10.841 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.402 -9.464 -11.503 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.486 -9.771 -10.126 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -3.891 -7.082 -8.771 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.038 -8.640 -7.923 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -2.573 -7.651 -7.719 1.00 10.00 H new ATOM 89 N GLN A 6 -1.142 -11.172 -11.259 1.00 10.00 N ATOM 90 CA GLN A 6 -0.228 -11.681 -12.278 1.00 10.00 C ATOM 91 C GLN A 6 -1.047 -11.980 -13.539 1.00 10.00 C ATOM 92 O GLN A 6 -1.746 -12.997 -13.580 1.00 10.00 O ATOM 93 CB GLN A 6 0.478 -12.964 -11.785 1.00 10.00 C ATOM 94 CG GLN A 6 1.306 -12.788 -10.505 1.00 10.00 C ATOM 95 CD GLN A 6 2.108 -14.042 -10.145 1.00 10.00 C ATOM 96 OE1 GLN A 6 1.565 -15.138 -10.025 1.00 10.00 O ATOM 97 NE2 GLN A 6 3.410 -13.912 -9.941 1.00 10.00 N ATOM 0 H GLN A 6 -2.076 -11.576 -11.329 1.00 10.00 H new ATOM 0 HA GLN A 6 0.542 -10.940 -12.491 1.00 10.00 H new ATOM 0 HB2 GLN A 6 -0.275 -13.733 -11.612 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.131 -13.330 -12.577 1.00 10.00 H new ATOM 0 HG2 GLN A 6 1.989 -11.948 -10.631 1.00 10.00 H new ATOM 0 HG3 GLN A 6 0.641 -12.537 -9.678 1.00 10.00 H new ATOM 0 HE21 GLN A 6 3.853 -12.999 -10.043 1.00 10.00 H new ATOM 0 HE22 GLN A 6 3.969 -14.725 -9.682 1.00 10.00 H new ATOM 106 N SER A 7 -1.000 -11.114 -14.554 1.00 10.00 N ATOM 107 CA SER A 7 -1.727 -11.307 -15.812 1.00 10.00 C ATOM 108 C SER A 7 -0.996 -10.580 -16.948 1.00 10.00 C ATOM 109 O SER A 7 -0.371 -9.546 -16.701 1.00 10.00 O ATOM 110 CB SER A 7 -3.159 -10.756 -15.711 1.00 10.00 C ATOM 111 OG SER A 7 -3.873 -11.260 -14.594 1.00 10.00 O ATOM 0 H SER A 7 -0.453 -10.253 -14.526 1.00 10.00 H new ATOM 0 HA SER A 7 -1.773 -12.377 -16.016 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.120 -9.669 -15.649 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.702 -11.003 -16.623 1.00 10.00 H new ATOM 0 HG SER A 7 -4.774 -10.875 -14.581 1.00 10.00 H new ATOM 117 N PRO A 8 -1.072 -11.056 -18.204 1.00 10.00 N ATOM 118 CA PRO A 8 -0.360 -10.435 -19.318 1.00 10.00 C ATOM 119 C PRO A 8 -0.922 -9.059 -19.704 1.00 10.00 C ATOM 120 O PRO A 8 -0.178 -8.237 -20.239 1.00 10.00 O ATOM 121 CB PRO A 8 -0.451 -11.438 -20.473 1.00 10.00 C ATOM 122 CG PRO A 8 -1.714 -12.243 -20.163 1.00 10.00 C ATOM 123 CD PRO A 8 -1.734 -12.280 -18.637 1.00 10.00 C ATOM 0 HA PRO A 8 0.674 -10.227 -19.043 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -0.526 -10.933 -21.436 1.00 10.00 H new ATOM 0 HB3 PRO A 8 0.430 -12.078 -20.516 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -2.606 -11.764 -20.567 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -1.669 -13.245 -20.590 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.756 -12.327 -18.260 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.214 -13.161 -18.260 1.00 10.00 H new ATOM 131 N ASN A 9 -2.211 -8.793 -19.446 1.00 10.00 N ATOM 132 CA ASN A 9 -2.850 -7.544 -19.868 1.00 10.00 C ATOM 133 C ASN A 9 -2.339 -6.330 -19.079 1.00 10.00 C ATOM 134 O ASN A 9 -2.236 -5.238 -19.637 1.00 10.00 O ATOM 135 CB ASN A 9 -4.376 -7.659 -19.737 1.00 10.00 C ATOM 136 CG ASN A 9 -5.061 -6.455 -20.379 1.00 10.00 C ATOM 137 OD1 ASN A 9 -5.375 -5.474 -19.715 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.301 -6.495 -21.679 1.00 10.00 N ATOM 0 H ASN A 9 -2.831 -9.430 -18.945 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.585 -7.383 -20.913 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.719 -8.577 -20.214 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.653 -7.724 -18.685 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.752 -5.704 -22.139 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -5.035 -7.317 -22.222 1.00 10.00 H new ATOM 145 N GLY A 10 -1.994 -6.518 -17.797 1.00 10.00 N ATOM 146 CA GLY A 10 -1.445 -5.467 -16.941 1.00 10.00 C ATOM 147 C GLY A 10 -2.389 -4.283 -16.723 1.00 10.00 C ATOM 148 O GLY A 10 -1.906 -3.160 -16.570 1.00 10.00 O ATOM 0 H GLY A 10 -2.091 -7.416 -17.324 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.190 -5.898 -15.973 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.517 -5.102 -17.382 1.00 10.00 H new ATOM 152 N ASN A 11 -3.707 -4.516 -16.749 1.00 10.00 N ATOM 153 CA ASN A 11 -4.755 -3.494 -16.677 1.00 10.00 C ATOM 154 C ASN A 11 -4.541 -2.531 -15.502 1.00 10.00 C ATOM 155 O ASN A 11 -4.761 -2.900 -14.346 1.00 10.00 O ATOM 156 CB ASN A 11 -6.127 -4.178 -16.577 1.00 10.00 C ATOM 157 CG ASN A 11 -7.284 -3.206 -16.357 1.00 10.00 C ATOM 158 OD1 ASN A 11 -7.208 -2.018 -16.658 1.00 10.00 O ATOM 159 ND2 ASN A 11 -8.392 -3.706 -15.840 1.00 10.00 N ATOM 0 H ASN A 11 -4.086 -5.460 -16.824 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.710 -2.895 -17.587 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.308 -4.744 -17.491 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -6.106 -4.896 -15.757 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -9.200 -3.103 -15.686 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.439 -4.695 -15.595 1.00 10.00 H new ATOM 166 N PHE A 12 -4.117 -1.300 -15.796 1.00 10.00 N ATOM 167 CA PHE A 12 -3.978 -0.237 -14.810 1.00 10.00 C ATOM 168 C PHE A 12 -5.376 0.286 -14.455 1.00 10.00 C ATOM 169 O PHE A 12 -5.984 1.024 -15.233 1.00 10.00 O ATOM 170 CB PHE A 12 -3.060 0.868 -15.353 1.00 10.00 C ATOM 171 CG PHE A 12 -2.919 2.072 -14.437 1.00 10.00 C ATOM 172 CD1 PHE A 12 -2.160 1.983 -13.253 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.545 3.290 -14.770 1.00 10.00 C ATOM 174 CE1 PHE A 12 -2.034 3.100 -12.407 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.410 4.408 -13.928 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.657 4.313 -12.745 1.00 10.00 C ATOM 0 H PHE A 12 -3.858 -1.014 -16.740 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.512 -0.614 -13.899 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -2.071 0.446 -15.534 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.445 1.203 -16.316 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.673 1.054 -12.994 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -4.130 3.365 -15.675 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.458 3.025 -11.497 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.886 5.341 -14.191 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.557 5.171 -12.097 1.00 10.00 H new ATOM 186 N ALA A 13 -5.897 -0.113 -13.291 1.00 10.00 N ATOM 187 CA ALA A 13 -7.245 0.237 -12.844 1.00 10.00 C ATOM 188 C ALA A 13 -7.333 1.622 -12.176 1.00 10.00 C ATOM 189 O ALA A 13 -8.442 2.104 -11.951 1.00 10.00 O ATOM 190 CB ALA A 13 -7.743 -0.847 -11.879 1.00 10.00 C ATOM 0 H ALA A 13 -5.387 -0.695 -12.626 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.877 0.291 -13.730 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.748 -0.597 -11.538 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.762 -1.809 -12.391 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -7.073 -0.906 -11.021 1.00 10.00 H new ATOM 196 N ALA A 14 -6.192 2.256 -11.869 1.00 10.00 N ATOM 197 CA ALA A 14 -6.013 3.443 -11.025 1.00 10.00 C ATOM 198 C ALA A 14 -6.642 3.331 -9.625 1.00 10.00 C ATOM 199 O ALA A 14 -5.905 3.226 -8.643 1.00 10.00 O ATOM 200 CB ALA A 14 -6.460 4.714 -11.764 1.00 10.00 C ATOM 0 H ALA A 14 -5.300 1.924 -12.235 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.942 3.514 -10.834 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -6.317 5.580 -11.117 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.866 4.836 -12.670 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.514 4.629 -12.029 1.00 10.00 H new ATOM 206 N SER A 15 -7.970 3.352 -9.510 1.00 10.00 N ATOM 207 CA SER A 15 -8.700 3.349 -8.247 1.00 10.00 C ATOM 208 C SER A 15 -10.172 2.979 -8.472 1.00 10.00 C ATOM 209 O SER A 15 -10.667 3.039 -9.603 1.00 10.00 O ATOM 210 CB SER A 15 -8.563 4.722 -7.559 1.00 10.00 C ATOM 211 OG SER A 15 -8.772 5.802 -8.459 1.00 10.00 O ATOM 0 H SER A 15 -8.586 3.372 -10.323 1.00 10.00 H new ATOM 0 HA SER A 15 -8.270 2.593 -7.590 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.281 4.789 -6.742 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.570 4.807 -7.118 1.00 10.00 H new ATOM 0 HG SER A 15 -8.677 6.651 -7.979 1.00 10.00 H new ATOM 217 N PHE A 16 -10.872 2.593 -7.401 1.00 10.00 N ATOM 218 CA PHE A 16 -12.277 2.188 -7.405 1.00 10.00 C ATOM 219 C PHE A 16 -12.845 2.336 -5.985 1.00 10.00 C ATOM 220 O PHE A 16 -12.111 2.663 -5.048 1.00 10.00 O ATOM 221 CB PHE A 16 -12.370 0.732 -7.903 1.00 10.00 C ATOM 222 CG PHE A 16 -13.756 0.213 -8.245 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.553 0.886 -9.193 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.230 -0.974 -7.654 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.821 0.384 -9.533 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.496 -1.480 -8.002 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.293 -0.800 -8.939 1.00 10.00 C ATOM 0 H PHE A 16 -10.456 2.553 -6.470 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.864 2.819 -8.072 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.743 0.635 -8.789 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.943 0.083 -7.138 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.188 1.789 -9.659 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.620 -1.497 -6.932 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.434 0.908 -10.251 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.856 -2.392 -7.549 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.267 -1.186 -9.202 1.00 10.00 H new ATOM 237 N VAL A 17 -14.138 2.059 -5.802 1.00 10.00 N ATOM 238 CA VAL A 17 -14.810 2.041 -4.506 1.00 10.00 C ATOM 239 C VAL A 17 -15.690 0.788 -4.505 1.00 10.00 C ATOM 240 O VAL A 17 -16.426 0.547 -5.465 1.00 10.00 O ATOM 241 CB VAL A 17 -15.614 3.345 -4.285 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.326 3.352 -2.923 1.00 10.00 C ATOM 243 CG2 VAL A 17 -14.720 4.595 -4.351 1.00 10.00 C ATOM 0 H VAL A 17 -14.763 1.835 -6.576 1.00 10.00 H new ATOM 0 HA VAL A 17 -14.104 2.000 -3.677 1.00 10.00 H new ATOM 0 HB VAL A 17 -16.347 3.374 -5.091 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.879 4.284 -2.806 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -17.017 2.511 -2.869 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -15.587 3.266 -2.126 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -15.327 5.486 -4.190 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -13.953 4.535 -3.579 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -14.245 4.651 -5.331 1.00 10.00 H new ATOM 253 N LEU A 18 -15.589 -0.025 -3.451 1.00 10.00 N ATOM 254 CA LEU A 18 -16.254 -1.318 -3.315 1.00 10.00 C ATOM 255 C LEU A 18 -16.386 -1.605 -1.821 1.00 10.00 C ATOM 256 O LEU A 18 -15.475 -1.277 -1.059 1.00 10.00 O ATOM 257 CB LEU A 18 -15.406 -2.400 -4.020 1.00 10.00 C ATOM 258 CG LEU A 18 -15.894 -3.853 -3.853 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.252 -4.086 -4.528 1.00 10.00 C ATOM 260 CD2 LEU A 18 -14.862 -4.813 -4.457 1.00 10.00 C ATOM 0 H LEU A 18 -15.019 0.211 -2.639 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.241 -1.315 -3.776 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.370 -2.169 -5.085 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.385 -2.335 -3.645 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.012 -4.039 -2.786 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -17.556 -5.123 -4.385 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -17.997 -3.425 -4.085 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.169 -3.876 -5.594 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -15.207 -5.840 -4.339 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -14.736 -4.592 -5.517 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -13.907 -4.690 -3.945 1.00 10.00 H new ATOM 272 N ASP A 19 -17.493 -2.228 -1.411 1.00 10.00 N ATOM 273 CA ASP A 19 -17.805 -2.585 -0.022 1.00 10.00 C ATOM 274 C ASP A 19 -17.526 -1.433 0.960 1.00 10.00 C ATOM 275 O ASP A 19 -16.857 -1.593 1.983 1.00 10.00 O ATOM 276 CB ASP A 19 -17.131 -3.912 0.364 1.00 10.00 C ATOM 277 CG ASP A 19 -17.579 -4.411 1.753 1.00 10.00 C ATOM 278 OD1 ASP A 19 -18.787 -4.345 2.074 1.00 10.00 O ATOM 279 OD2 ASP A 19 -16.734 -4.939 2.512 1.00 10.00 O ATOM 0 H ASP A 19 -18.226 -2.509 -2.062 1.00 10.00 H new ATOM 0 HA ASP A 19 -18.880 -2.751 0.052 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -17.366 -4.668 -0.385 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -16.049 -3.783 0.358 1.00 10.00 H new ATOM 284 N GLY A 20 -18.001 -0.234 0.601 1.00 10.00 N ATOM 285 CA GLY A 20 -17.903 0.968 1.426 1.00 10.00 C ATOM 286 C GLY A 20 -16.461 1.397 1.721 1.00 10.00 C ATOM 287 O GLY A 20 -16.220 2.072 2.724 1.00 10.00 O ATOM 0 H GLY A 20 -18.473 -0.073 -0.289 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.420 1.786 0.924 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.421 0.794 2.369 1.00 10.00 H new ATOM 291 N THR A 21 -15.508 1.004 0.874 1.00 10.00 N ATOM 292 CA THR A 21 -14.078 1.199 1.066 1.00 10.00 C ATOM 293 C THR A 21 -13.504 1.701 -0.266 1.00 10.00 C ATOM 294 O THR A 21 -14.029 1.360 -1.330 1.00 10.00 O ATOM 295 CB THR A 21 -13.472 -0.151 1.521 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.189 -0.694 2.617 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.005 -0.043 1.948 1.00 10.00 C ATOM 0 H THR A 21 -15.725 0.522 0.002 1.00 10.00 H new ATOM 0 HA THR A 21 -13.842 1.937 1.833 1.00 10.00 H new ATOM 0 HB THR A 21 -13.542 -0.797 0.646 1.00 10.00 H new ATOM 0 HG1 THR A 21 -15.056 -1.030 2.307 1.00 10.00 H new ATOM 0 HG21 THR A 21 -11.642 -1.024 2.255 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.408 0.319 1.111 1.00 10.00 H new ATOM 0 HG23 THR A 21 -11.919 0.653 2.783 1.00 10.00 H new ATOM 305 N LYS A 22 -12.453 2.530 -0.230 1.00 10.00 N ATOM 306 CA LYS A 22 -11.748 2.982 -1.432 1.00 10.00 C ATOM 307 C LYS A 22 -10.604 2.011 -1.729 1.00 10.00 C ATOM 308 O LYS A 22 -10.032 1.417 -0.813 1.00 10.00 O ATOM 309 CB LYS A 22 -11.254 4.427 -1.236 1.00 10.00 C ATOM 310 CG LYS A 22 -10.679 5.033 -2.530 1.00 10.00 C ATOM 311 CD LYS A 22 -10.359 6.524 -2.365 1.00 10.00 C ATOM 312 CE LYS A 22 -9.801 7.084 -3.681 1.00 10.00 C ATOM 313 NZ LYS A 22 -9.492 8.533 -3.590 1.00 10.00 N ATOM 0 H LYS A 22 -12.068 2.906 0.637 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.418 2.987 -2.292 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.080 5.046 -0.884 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.489 4.444 -0.459 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.774 4.496 -2.812 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.394 4.902 -3.342 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -11.259 7.069 -2.079 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.634 6.663 -1.563 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -8.897 6.538 -3.951 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -10.524 6.918 -4.480 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -9.118 8.866 -4.502 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.359 9.059 -3.358 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -8.782 8.691 -2.846 1.00 10.00 H new ATOM 327 N TRP A 23 -10.260 1.876 -3.005 1.00 10.00 N ATOM 328 CA TRP A 23 -9.334 0.892 -3.542 1.00 10.00 C ATOM 329 C TRP A 23 -8.443 1.642 -4.547 1.00 10.00 C ATOM 330 O TRP A 23 -8.942 2.535 -5.236 1.00 10.00 O ATOM 331 CB TRP A 23 -10.189 -0.238 -4.157 1.00 10.00 C ATOM 332 CG TRP A 23 -11.032 -1.013 -3.185 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.249 -0.629 -2.757 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.770 -2.287 -2.506 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.730 -1.517 -1.822 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.867 -2.573 -1.636 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.730 -3.243 -2.536 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.922 -3.725 -0.836 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.769 -4.403 -1.739 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.861 -4.645 -0.887 1.00 10.00 C ATOM 0 H TRP A 23 -10.642 2.484 -3.730 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.676 0.426 -2.808 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.843 0.196 -4.913 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.525 -0.934 -4.671 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.774 0.251 -3.099 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.616 -1.406 -1.328 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.884 -3.080 -3.187 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.769 -3.902 -0.190 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.955 -5.111 -1.782 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.884 -5.534 -0.274 1.00 10.00 H new ATOM 351 N ILE A 24 -7.134 1.358 -4.612 1.00 10.00 N ATOM 352 CA ILE A 24 -6.146 2.199 -5.302 1.00 10.00 C ATOM 353 C ILE A 24 -4.899 1.400 -5.737 1.00 10.00 C ATOM 354 O ILE A 24 -4.614 0.319 -5.220 1.00 10.00 O ATOM 355 CB ILE A 24 -5.814 3.409 -4.385 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.997 4.494 -5.122 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.138 2.980 -3.066 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.983 5.848 -4.402 1.00 10.00 C ATOM 0 H ILE A 24 -6.727 0.528 -4.181 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.565 2.573 -6.236 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.770 3.859 -4.116 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.971 4.145 -5.242 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.407 4.629 -6.123 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.927 3.862 -2.462 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.803 2.314 -2.516 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.206 2.460 -3.287 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.391 6.560 -4.977 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -6.003 6.219 -4.305 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.545 5.729 -3.411 1.00 10.00 H new ATOM 370 N PHE A 25 -4.153 1.924 -6.714 1.00 10.00 N ATOM 371 CA PHE A 25 -2.834 1.451 -7.138 1.00 10.00 C ATOM 372 C PHE A 25 -1.825 1.397 -5.980 1.00 10.00 C ATOM 373 O PHE A 25 -1.925 2.174 -5.026 1.00 10.00 O ATOM 374 CB PHE A 25 -2.354 2.382 -8.267 1.00 10.00 C ATOM 375 CG PHE A 25 -0.923 2.184 -8.739 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.588 1.099 -9.572 1.00 10.00 C ATOM 377 CD2 PHE A 25 0.075 3.106 -8.364 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.727 0.951 -10.047 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.391 2.954 -8.837 1.00 10.00 C ATOM 380 CZ PHE A 25 1.716 1.883 -9.687 1.00 10.00 C ATOM 0 H PHE A 25 -4.469 2.728 -7.256 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.911 0.424 -7.495 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -3.017 2.253 -9.122 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.464 3.413 -7.931 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.344 0.378 -9.847 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.171 3.931 -7.712 1.00 10.00 H new ATOM 0 HE1 PHE A 25 0.978 0.120 -10.690 1.00 10.00 H new ATOM 0 HE2 PHE A 25 2.153 3.662 -8.546 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.723 1.776 -10.063 1.00 10.00 H new ATOM 390 N LYS A 26 -0.809 0.526 -6.104 1.00 10.00 N ATOM 391 CA LYS A 26 0.363 0.515 -5.224 1.00 10.00 C ATOM 392 C LYS A 26 1.627 0.341 -6.073 1.00 10.00 C ATOM 393 O LYS A 26 2.451 1.255 -6.062 1.00 10.00 O ATOM 394 CB LYS A 26 0.184 -0.534 -4.104 1.00 10.00 C ATOM 395 CG LYS A 26 1.094 -0.365 -2.876 1.00 10.00 C ATOM 396 CD LYS A 26 2.578 -0.670 -3.127 1.00 10.00 C ATOM 397 CE LYS A 26 3.341 -0.710 -1.795 1.00 10.00 C ATOM 398 NZ LYS A 26 4.802 -0.900 -1.986 1.00 10.00 N ATOM 0 H LYS A 26 -0.782 -0.195 -6.825 1.00 10.00 H new ATOM 0 HA LYS A 26 0.473 1.466 -4.704 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.853 -0.508 -3.770 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.358 -1.523 -4.528 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.004 0.659 -2.513 1.00 10.00 H new ATOM 0 HG3 LYS A 26 0.733 -1.018 -2.081 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.679 -1.626 -3.642 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.008 0.090 -3.779 1.00 10.00 H new ATOM 0 HE2 LYS A 26 3.166 0.218 -1.251 1.00 10.00 H new ATOM 0 HE3 LYS A 26 2.949 -1.519 -1.179 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 5.274 -0.920 -1.059 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 4.973 -1.798 -2.482 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 5.183 -0.115 -2.551 1.00 10.00 H new ATOM 412 N SER A 27 1.776 -0.741 -6.849 1.00 10.00 N ATOM 413 CA SER A 27 2.918 -0.911 -7.752 1.00 10.00 C ATOM 414 C SER A 27 2.653 -1.966 -8.837 1.00 10.00 C ATOM 415 O SER A 27 1.813 -2.853 -8.676 1.00 10.00 O ATOM 416 CB SER A 27 4.184 -1.258 -6.946 1.00 10.00 C ATOM 417 OG SER A 27 3.951 -2.258 -5.969 1.00 10.00 O ATOM 0 H SER A 27 1.113 -1.516 -6.868 1.00 10.00 H new ATOM 0 HA SER A 27 3.072 0.037 -8.268 1.00 10.00 H new ATOM 0 HB2 SER A 27 4.963 -1.597 -7.629 1.00 10.00 H new ATOM 0 HB3 SER A 27 4.557 -0.358 -6.457 1.00 10.00 H new ATOM 0 HG SER A 27 4.783 -2.444 -5.486 1.00 10.00 H new ATOM 423 N LYS A 28 3.423 -1.911 -9.930 1.00 10.00 N ATOM 424 CA LYS A 28 3.476 -2.931 -10.977 1.00 10.00 C ATOM 425 C LYS A 28 4.925 -3.083 -11.438 1.00 10.00 C ATOM 426 O LYS A 28 5.711 -2.140 -11.311 1.00 10.00 O ATOM 427 CB LYS A 28 2.620 -2.533 -12.196 1.00 10.00 C ATOM 428 CG LYS A 28 1.117 -2.839 -12.090 1.00 10.00 C ATOM 429 CD LYS A 28 0.462 -2.877 -13.487 1.00 10.00 C ATOM 430 CE LYS A 28 0.575 -1.539 -14.242 1.00 10.00 C ATOM 431 NZ LYS A 28 0.321 -1.683 -15.699 1.00 10.00 N ATOM 0 H LYS A 28 4.048 -1.126 -10.114 1.00 10.00 H new ATOM 0 HA LYS A 28 3.087 -3.863 -10.567 1.00 10.00 H new ATOM 0 HB2 LYS A 28 2.742 -1.464 -12.368 1.00 10.00 H new ATOM 0 HB3 LYS A 28 3.014 -3.044 -13.075 1.00 10.00 H new ATOM 0 HG2 LYS A 28 0.971 -3.796 -11.590 1.00 10.00 H new ATOM 0 HG3 LYS A 28 0.630 -2.081 -11.476 1.00 10.00 H new ATOM 0 HD2 LYS A 28 0.930 -3.663 -14.080 1.00 10.00 H new ATOM 0 HD3 LYS A 28 -0.590 -3.141 -13.382 1.00 10.00 H new ATOM 0 HE2 LYS A 28 -0.136 -0.827 -13.821 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.571 -1.123 -14.090 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 0.174 -0.744 -16.120 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 1.139 -2.141 -16.150 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 -0.528 -2.266 -15.848 1.00 10.00 H new ATOM 445 N TYR A 29 5.250 -4.226 -12.040 1.00 10.00 N ATOM 446 CA TYR A 29 6.438 -4.431 -12.858 1.00 10.00 C ATOM 447 C TYR A 29 6.119 -5.502 -13.907 1.00 10.00 C ATOM 448 O TYR A 29 5.189 -6.294 -13.731 1.00 10.00 O ATOM 449 CB TYR A 29 7.650 -4.823 -11.993 1.00 10.00 C ATOM 450 CG TYR A 29 7.593 -6.189 -11.325 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.853 -6.373 -10.140 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.325 -7.267 -11.863 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.844 -7.623 -9.496 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.326 -8.518 -11.222 1.00 10.00 C ATOM 455 CZ TYR A 29 7.582 -8.703 -10.033 1.00 10.00 C ATOM 456 OH TYR A 29 7.580 -9.906 -9.392 1.00 10.00 O ATOM 0 H TYR A 29 4.671 -5.063 -11.967 1.00 10.00 H new ATOM 0 HA TYR A 29 6.708 -3.502 -13.360 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.542 -4.786 -12.618 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.774 -4.068 -11.216 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.290 -5.550 -9.725 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.889 -7.131 -12.774 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.272 -7.758 -8.590 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.894 -9.337 -11.637 1.00 10.00 H new ATOM 0 HH TYR A 29 8.134 -10.543 -9.890 1.00 10.00 H new ATOM 466 N TYR A 30 6.876 -5.537 -15.004 1.00 10.00 N ATOM 467 CA TYR A 30 6.762 -6.599 -15.994 1.00 10.00 C ATOM 468 C TYR A 30 7.760 -7.686 -15.603 1.00 10.00 C ATOM 469 O TYR A 30 8.953 -7.405 -15.454 1.00 10.00 O ATOM 470 CB TYR A 30 7.031 -6.041 -17.394 1.00 10.00 C ATOM 471 CG TYR A 30 6.741 -7.031 -18.505 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.423 -7.185 -18.977 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.782 -7.786 -19.076 1.00 10.00 C ATOM 474 CE1 TYR A 30 5.147 -8.061 -20.040 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.516 -8.665 -20.140 1.00 10.00 C ATOM 476 CZ TYR A 30 6.199 -8.795 -20.638 1.00 10.00 C ATOM 477 OH TYR A 30 5.961 -9.623 -21.693 1.00 10.00 O ATOM 0 H TYR A 30 7.580 -4.833 -15.227 1.00 10.00 H new ATOM 0 HA TYR A 30 5.757 -7.021 -16.018 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.422 -5.149 -17.544 1.00 10.00 H new ATOM 0 HB3 TYR A 30 8.074 -5.730 -17.458 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.620 -6.626 -18.519 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.788 -7.690 -18.696 1.00 10.00 H new ATOM 0 HE1 TYR A 30 4.135 -8.174 -20.400 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.318 -9.241 -20.577 1.00 10.00 H new ATOM 0 HH TYR A 30 6.800 -10.044 -21.974 1.00 10.00 H new ATOM 487 N ASP A 31 7.283 -8.913 -15.407 1.00 10.00 N ATOM 488 CA ASP A 31 8.116 -10.048 -15.035 1.00 10.00 C ATOM 489 C ASP A 31 8.492 -10.819 -16.293 1.00 10.00 C ATOM 490 O ASP A 31 7.800 -11.754 -16.712 1.00 10.00 O ATOM 491 CB ASP A 31 7.442 -10.963 -14.009 1.00 10.00 C ATOM 492 CG ASP A 31 8.345 -12.165 -13.673 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.578 -12.085 -13.889 1.00 10.00 O ATOM 494 OD2 ASP A 31 7.824 -13.184 -13.172 1.00 10.00 O ATOM 0 H ASP A 31 6.295 -9.147 -15.504 1.00 10.00 H new ATOM 0 HA ASP A 31 9.015 -9.667 -14.551 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.224 -10.401 -13.101 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.489 -11.317 -14.401 1.00 10.00 H new ATOM 499 N SER A 32 9.601 -10.416 -16.907 1.00 10.00 N ATOM 500 CA SER A 32 10.171 -11.041 -18.090 1.00 10.00 C ATOM 501 C SER A 32 10.476 -12.540 -17.903 1.00 10.00 C ATOM 502 O SER A 32 10.646 -13.244 -18.900 1.00 10.00 O ATOM 503 CB SER A 32 11.440 -10.271 -18.483 1.00 10.00 C ATOM 504 OG SER A 32 11.209 -8.868 -18.456 1.00 10.00 O ATOM 0 H SER A 32 10.144 -9.617 -16.581 1.00 10.00 H new ATOM 0 HA SER A 32 9.429 -10.992 -18.887 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.250 -10.524 -17.799 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.759 -10.572 -19.481 1.00 10.00 H new ATOM 0 HG SER A 32 12.030 -8.396 -18.708 1.00 10.00 H new ATOM 510 N SER A 33 10.513 -13.054 -16.665 1.00 10.00 N ATOM 511 CA SER A 33 10.700 -14.481 -16.394 1.00 10.00 C ATOM 512 C SER A 33 9.532 -15.324 -16.933 1.00 10.00 C ATOM 513 O SER A 33 9.719 -16.508 -17.221 1.00 10.00 O ATOM 514 CB SER A 33 10.870 -14.730 -14.886 1.00 10.00 C ATOM 515 OG SER A 33 11.564 -13.679 -14.239 1.00 10.00 O ATOM 0 H SER A 33 10.413 -12.487 -15.823 1.00 10.00 H new ATOM 0 HA SER A 33 11.607 -14.790 -16.914 1.00 10.00 H new ATOM 0 HB2 SER A 33 9.888 -14.849 -14.428 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.409 -15.665 -14.734 1.00 10.00 H new ATOM 0 HG SER A 33 10.920 -13.074 -13.815 1.00 10.00 H new ATOM 521 N LYS A 34 8.341 -14.727 -17.091 1.00 10.00 N ATOM 522 CA LYS A 34 7.147 -15.382 -17.638 1.00 10.00 C ATOM 523 C LYS A 34 6.493 -14.551 -18.746 1.00 10.00 C ATOM 524 O LYS A 34 5.657 -15.081 -19.477 1.00 10.00 O ATOM 525 CB LYS A 34 6.136 -15.658 -16.509 1.00 10.00 C ATOM 526 CG LYS A 34 6.579 -16.701 -15.468 1.00 10.00 C ATOM 527 CD LYS A 34 6.728 -18.113 -16.062 1.00 10.00 C ATOM 528 CE LYS A 34 6.989 -19.184 -14.991 1.00 10.00 C ATOM 529 NZ LYS A 34 8.313 -19.042 -14.332 1.00 10.00 N ATOM 0 H LYS A 34 8.179 -13.753 -16.836 1.00 10.00 H new ATOM 0 HA LYS A 34 7.461 -16.326 -18.084 1.00 10.00 H new ATOM 0 HB2 LYS A 34 5.928 -14.721 -15.993 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.199 -15.991 -16.956 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.530 -16.393 -15.034 1.00 10.00 H new ATOM 0 HG3 LYS A 34 5.852 -16.728 -14.656 1.00 10.00 H new ATOM 0 HD2 LYS A 34 5.822 -18.369 -16.612 1.00 10.00 H new ATOM 0 HD3 LYS A 34 7.548 -18.116 -16.780 1.00 10.00 H new ATOM 0 HE2 LYS A 34 6.206 -19.130 -14.234 1.00 10.00 H new ATOM 0 HE3 LYS A 34 6.922 -20.171 -15.449 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 8.429 -19.792 -13.621 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 9.066 -19.121 -15.045 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 8.372 -18.113 -13.868 1.00 10.00 H new ATOM 543 N GLY A 35 6.883 -13.284 -18.913 1.00 10.00 N ATOM 544 CA GLY A 35 6.374 -12.428 -19.972 1.00 10.00 C ATOM 545 C GLY A 35 4.956 -11.963 -19.656 1.00 10.00 C ATOM 546 O GLY A 35 4.077 -12.051 -20.517 1.00 10.00 O ATOM 0 H GLY A 35 7.566 -12.826 -18.309 1.00 10.00 H new ATOM 0 HA2 GLY A 35 7.027 -11.564 -20.093 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.382 -12.968 -20.919 1.00 10.00 H new ATOM 550 N TYR A 36 4.714 -11.508 -18.422 1.00 10.00 N ATOM 551 CA TYR A 36 3.438 -10.929 -18.011 1.00 10.00 C ATOM 552 C TYR A 36 3.663 -9.791 -17.015 1.00 10.00 C ATOM 553 O TYR A 36 4.773 -9.621 -16.504 1.00 10.00 O ATOM 554 CB TYR A 36 2.473 -12.016 -17.491 1.00 10.00 C ATOM 555 CG TYR A 36 2.818 -12.893 -16.289 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.950 -12.690 -15.471 1.00 10.00 C ATOM 557 CD2 TYR A 36 1.932 -13.944 -15.977 1.00 10.00 C ATOM 558 CE1 TYR A 36 4.188 -13.518 -14.359 1.00 10.00 C ATOM 559 CE2 TYR A 36 2.171 -14.787 -14.878 1.00 10.00 C ATOM 560 CZ TYR A 36 3.304 -14.579 -14.062 1.00 10.00 C ATOM 561 OH TYR A 36 3.533 -15.405 -13.005 1.00 10.00 O ATOM 0 H TYR A 36 5.408 -11.533 -17.675 1.00 10.00 H new ATOM 0 HA TYR A 36 2.950 -10.490 -18.882 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.533 -11.517 -17.257 1.00 10.00 H new ATOM 0 HB3 TYR A 36 2.277 -12.689 -18.326 1.00 10.00 H new ATOM 0 HD1 TYR A 36 4.640 -11.892 -15.701 1.00 10.00 H new ATOM 0 HD2 TYR A 36 1.058 -14.104 -16.591 1.00 10.00 H new ATOM 0 HE1 TYR A 36 5.049 -13.342 -13.731 1.00 10.00 H new ATOM 0 HE2 TYR A 36 1.488 -15.594 -14.658 1.00 10.00 H new ATOM 0 HH TYR A 36 2.820 -16.076 -12.954 1.00 10.00 H new ATOM 571 N TRP A 37 2.628 -8.996 -16.741 1.00 10.00 N ATOM 572 CA TRP A 37 2.691 -8.001 -15.684 1.00 10.00 C ATOM 573 C TRP A 37 2.414 -8.679 -14.348 1.00 10.00 C ATOM 574 O TRP A 37 1.642 -9.637 -14.261 1.00 10.00 O ATOM 575 CB TRP A 37 1.688 -6.876 -15.948 1.00 10.00 C ATOM 576 CG TRP A 37 2.119 -5.896 -16.995 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.843 -5.957 -18.316 1.00 10.00 C ATOM 578 CD2 TRP A 37 2.913 -4.686 -16.815 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.392 -4.866 -18.959 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.062 -4.042 -18.079 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.516 -4.067 -15.701 1.00 10.00 C ATOM 582 CZ2 TRP A 37 3.767 -2.837 -18.224 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.226 -2.858 -15.833 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.350 -2.242 -17.091 1.00 10.00 C ATOM 0 H TRP A 37 1.739 -9.026 -17.240 1.00 10.00 H new ATOM 0 HA TRP A 37 3.685 -7.555 -15.658 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.738 -7.316 -16.249 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.509 -6.339 -15.016 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.278 -6.742 -18.797 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.312 -4.691 -19.961 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.432 -4.529 -14.728 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 3.861 -2.372 -19.194 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.677 -2.402 -14.964 1.00 10.00 H new ATOM 0 HH2 TRP A 37 4.892 -1.313 -17.187 1.00 10.00 H new ATOM 595 N VAL A 38 3.011 -8.124 -13.300 1.00 10.00 N ATOM 596 CA VAL A 38 2.841 -8.513 -11.914 1.00 10.00 C ATOM 597 C VAL A 38 2.659 -7.204 -11.141 1.00 10.00 C ATOM 598 O VAL A 38 3.158 -6.158 -11.567 1.00 10.00 O ATOM 599 CB VAL A 38 4.073 -9.327 -11.452 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.983 -9.728 -9.969 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.260 -10.598 -12.299 1.00 10.00 C ATOM 0 H VAL A 38 3.663 -7.347 -13.406 1.00 10.00 H new ATOM 0 HA VAL A 38 1.980 -9.160 -11.749 1.00 10.00 H new ATOM 0 HB VAL A 38 4.932 -8.670 -11.586 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.870 -10.297 -9.692 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.920 -8.831 -9.353 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.095 -10.340 -9.811 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.134 -11.145 -11.946 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.376 -11.229 -12.208 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.402 -10.321 -13.344 1.00 10.00 H new ATOM 611 N GLY A 39 1.960 -7.227 -10.008 1.00 10.00 N ATOM 612 CA GLY A 39 1.839 -6.042 -9.181 1.00 10.00 C ATOM 613 C GLY A 39 1.327 -6.345 -7.787 1.00 10.00 C ATOM 614 O GLY A 39 0.781 -7.422 -7.521 1.00 10.00 O ATOM 0 H GLY A 39 1.475 -8.049 -9.649 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.812 -5.556 -9.108 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.165 -5.335 -9.664 1.00 10.00 H new ATOM 618 N ILE A 40 1.498 -5.350 -6.922 1.00 10.00 N ATOM 619 CA ILE A 40 0.894 -5.264 -5.606 1.00 10.00 C ATOM 620 C ILE A 40 -0.161 -4.188 -5.809 1.00 10.00 C ATOM 621 O ILE A 40 0.149 -3.108 -6.317 1.00 10.00 O ATOM 622 CB ILE A 40 1.930 -4.845 -4.533 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.199 -5.730 -4.564 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.262 -4.866 -3.145 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.274 -5.329 -3.545 1.00 10.00 C ATOM 0 H ILE A 40 2.090 -4.547 -7.134 1.00 10.00 H new ATOM 0 HA ILE A 40 0.491 -6.211 -5.247 1.00 10.00 H new ATOM 0 HB ILE A 40 2.264 -3.832 -4.756 1.00 10.00 H new ATOM 0 HG12 ILE A 40 2.910 -6.765 -4.382 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.631 -5.691 -5.564 1.00 10.00 H new ATOM 0 HG21 ILE A 40 1.988 -4.572 -2.387 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.424 -4.170 -3.134 1.00 10.00 H new ATOM 0 HG23 ILE A 40 0.901 -5.872 -2.930 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.128 -6.000 -3.634 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.595 -4.305 -3.738 1.00 10.00 H new ATOM 0 HD13 ILE A 40 3.863 -5.396 -2.538 1.00 10.00 H new ATOM 637 N TYR A 41 -1.412 -4.473 -5.470 1.00 10.00 N ATOM 638 CA TYR A 41 -2.509 -3.623 -5.889 1.00 10.00 C ATOM 639 C TYR A 41 -3.549 -3.627 -4.790 1.00 10.00 C ATOM 640 O TYR A 41 -3.898 -4.685 -4.278 1.00 10.00 O ATOM 641 CB TYR A 41 -3.073 -4.161 -7.219 1.00 10.00 C ATOM 642 CG TYR A 41 -3.106 -3.142 -8.340 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.871 -1.971 -8.196 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.411 -3.377 -9.542 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.977 -1.058 -9.260 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.526 -2.474 -10.615 1.00 10.00 C ATOM 647 CZ TYR A 41 -3.311 -1.312 -10.475 1.00 10.00 C ATOM 648 OH TYR A 41 -3.389 -0.406 -11.486 1.00 10.00 O ATOM 0 H TYR A 41 -1.687 -5.280 -4.911 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.184 -2.596 -6.056 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.473 -5.014 -7.536 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -4.085 -4.529 -7.049 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.379 -1.772 -7.264 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.788 -4.253 -9.641 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.569 -0.162 -9.146 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -2.013 -2.671 -11.545 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.568 0.128 -11.511 1.00 10.00 H new ATOM 658 N GLU A 42 -4.094 -2.463 -4.454 1.00 10.00 N ATOM 659 CA GLU A 42 -5.216 -2.349 -3.537 1.00 10.00 C ATOM 660 C GLU A 42 -6.478 -2.064 -4.360 1.00 10.00 C ATOM 661 O GLU A 42 -7.345 -1.353 -3.877 1.00 10.00 O ATOM 662 CB GLU A 42 -4.906 -1.286 -2.458 1.00 10.00 C ATOM 663 CG GLU A 42 -5.661 -1.549 -1.147 1.00 10.00 C ATOM 664 CD GLU A 42 -5.350 -0.467 -0.095 1.00 10.00 C ATOM 665 OE1 GLU A 42 -4.377 -0.625 0.677 1.00 10.00 O ATOM 666 OE2 GLU A 42 -6.088 0.539 -0.013 1.00 10.00 O ATOM 0 H GLU A 42 -3.765 -1.567 -4.814 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.390 -3.275 -2.990 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.834 -1.273 -2.261 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -5.172 -0.299 -2.836 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.733 -1.573 -1.341 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -5.386 -2.529 -0.757 1.00 10.00 H new ATOM 673 N VAL A 43 -6.584 -2.563 -5.604 1.00 10.00 N ATOM 674 CA VAL A 43 -7.828 -2.541 -6.385 1.00 10.00 C ATOM 675 C VAL A 43 -7.870 -3.674 -7.416 1.00 10.00 C ATOM 676 O VAL A 43 -8.872 -4.389 -7.475 1.00 10.00 O ATOM 677 CB VAL A 43 -8.096 -1.151 -7.027 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.980 -0.578 -7.902 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.396 -1.127 -7.836 1.00 10.00 C ATOM 0 H VAL A 43 -5.802 -2.995 -6.097 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.645 -2.718 -5.685 1.00 10.00 H new ATOM 0 HB VAL A 43 -8.164 -0.508 -6.150 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -7.285 0.393 -8.292 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -6.074 -0.462 -7.307 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.784 -1.257 -8.732 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.540 -0.135 -8.265 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.340 -1.864 -8.637 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -10.236 -1.365 -7.183 1.00 10.00 H new ATOM 689 N TRP A 44 -6.822 -3.842 -8.235 1.00 10.00 N ATOM 690 CA TRP A 44 -6.877 -4.762 -9.367 1.00 10.00 C ATOM 691 C TRP A 44 -6.965 -6.213 -8.875 1.00 10.00 C ATOM 692 O TRP A 44 -6.424 -6.558 -7.822 1.00 10.00 O ATOM 693 CB TRP A 44 -5.677 -4.538 -10.300 1.00 10.00 C ATOM 694 CG TRP A 44 -5.709 -5.263 -11.614 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.792 -5.425 -12.408 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.601 -5.887 -12.338 1.00 10.00 C ATOM 697 NE1 TRP A 44 -6.454 -6.173 -13.514 1.00 10.00 N ATOM 698 CE2 TRP A 44 -5.109 -6.476 -13.535 1.00 10.00 C ATOM 699 CE3 TRP A 44 -3.216 -6.018 -12.103 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -4.288 -7.169 -14.439 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.380 -6.709 -13.000 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.914 -7.287 -14.163 1.00 10.00 C ATOM 0 H TRP A 44 -5.933 -3.353 -8.131 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.779 -4.561 -9.946 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.595 -3.470 -10.501 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.772 -4.833 -9.769 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.775 -5.027 -12.205 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -7.118 -6.467 -14.230 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.788 -5.578 -11.215 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.706 -7.605 -15.334 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.324 -6.795 -12.793 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -2.270 -7.822 -14.845 1.00 10.00 H new