USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=6 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 Single : A 1 VAL N :NH3+ -158:sc= -0.133 (180deg=-0.894) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.201 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -120:sc= -0.254 USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= -0.0629 (180deg=-0.504) USER MOD Single : A 27 ASN : amide:sc= -1.97 K(o=-2,f=-9.4!) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -1.51 (180deg=-1.93) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.097 -11.026 8.075 1.00 0.00 N ATOM 2 CA VAL A 1 -6.723 -9.730 7.463 1.00 0.00 C ATOM 3 C VAL A 1 -5.300 -9.799 6.925 1.00 0.00 C ATOM 4 O VAL A 1 -4.345 -9.719 7.672 1.00 0.00 O ATOM 5 CB VAL A 1 -6.794 -8.616 8.519 1.00 0.00 C ATOM 6 CG1 VAL A 1 -6.549 -7.264 7.846 1.00 0.00 C ATOM 7 CG2 VAL A 1 -8.186 -8.618 9.153 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.133 -11.112 8.099 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.698 -11.804 7.512 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.723 -11.073 9.044 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.416 -9.517 6.649 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.037 -8.785 9.285 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.599 -6.472 8.593 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -5.563 -7.263 7.380 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.310 -7.093 7.085 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -8.245 -7.830 9.904 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.937 -8.442 8.383 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -8.370 -9.583 9.625 1.00 0.00 H new ATOM 19 N ILE A 2 -5.182 -9.946 5.627 1.00 0.00 N ATOM 20 CA ILE A 2 -3.822 -10.022 5.009 1.00 0.00 C ATOM 21 C ILE A 2 -3.837 -9.449 3.591 1.00 0.00 C ATOM 22 O ILE A 2 -4.838 -8.939 3.130 1.00 0.00 O ATOM 23 CB ILE A 2 -3.360 -11.528 4.947 1.00 0.00 C ATOM 24 CG1 ILE A 2 -4.561 -12.476 5.030 1.00 0.00 C ATOM 25 CG2 ILE A 2 -2.430 -11.812 6.145 1.00 0.00 C ATOM 26 CD1 ILE A 2 -5.452 -12.284 3.794 1.00 0.00 C ATOM 0 H ILE A 2 -5.962 -10.016 4.974 1.00 0.00 H new ATOM 0 HA ILE A 2 -3.132 -9.438 5.619 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.844 -11.694 4.001 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.219 -13.509 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.132 -12.278 5.937 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.103 -12.851 6.114 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.561 -11.157 6.094 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.968 -11.629 7.075 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -6.306 -12.958 3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.805 -11.253 3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.878 -12.504 2.894 1.00 0.00 H new ATOM 38 N ALA A 3 -2.703 -9.553 2.936 1.00 0.00 N ATOM 39 CA ALA A 3 -2.585 -9.030 1.534 1.00 0.00 C ATOM 40 C ALA A 3 -1.980 -10.086 0.617 1.00 0.00 C ATOM 41 O ALA A 3 -1.839 -11.232 0.999 1.00 0.00 O ATOM 42 CB ALA A 3 -1.652 -7.809 1.556 1.00 0.00 C ATOM 0 H ALA A 3 -1.854 -9.977 3.311 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.575 -8.766 1.163 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.550 -7.411 0.547 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.071 -7.043 2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.672 -8.107 1.929 1.00 0.00 H new ATOM 48 N MET A 4 -1.630 -9.687 -0.583 1.00 0.00 N ATOM 49 CA MET A 4 -1.030 -10.666 -1.539 1.00 0.00 C ATOM 50 C MET A 4 0.508 -10.745 -1.351 1.00 0.00 C ATOM 51 O MET A 4 1.126 -9.762 -0.994 1.00 0.00 O ATOM 52 CB MET A 4 -1.314 -10.170 -2.967 1.00 0.00 C ATOM 53 CG MET A 4 -2.799 -9.816 -3.085 1.00 0.00 C ATOM 54 SD MET A 4 -3.986 -10.930 -2.288 1.00 0.00 S ATOM 55 CE MET A 4 -3.738 -12.350 -3.382 1.00 0.00 C ATOM 0 H MET A 4 -1.733 -8.736 -0.937 1.00 0.00 H new ATOM 0 HA MET A 4 -1.461 -11.651 -1.361 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.700 -9.298 -3.192 1.00 0.00 H new ATOM 0 HB3 MET A 4 -1.052 -10.940 -3.692 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.942 -8.818 -2.670 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.049 -9.759 -4.144 1.00 0.00 H new ATOM 0 HE1 MET A 4 -4.384 -13.169 -3.067 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.983 -12.068 -4.406 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.697 -12.670 -3.333 1.00 0.00 H new ATOM 65 N PRO A 5 1.110 -11.923 -1.588 1.00 0.00 N ATOM 66 CA PRO A 5 2.565 -12.074 -1.433 1.00 0.00 C ATOM 67 C PRO A 5 3.340 -11.282 -2.515 1.00 0.00 C ATOM 68 O PRO A 5 4.423 -11.670 -2.904 1.00 0.00 O ATOM 69 CB PRO A 5 2.824 -13.605 -1.612 1.00 0.00 C ATOM 70 CG PRO A 5 1.506 -14.222 -2.183 1.00 0.00 C ATOM 71 CD PRO A 5 0.393 -13.165 -1.982 1.00 0.00 C ATOM 0 HA PRO A 5 2.904 -11.691 -0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.658 -13.779 -2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.086 -14.067 -0.660 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.620 -14.467 -3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.257 -15.149 -1.666 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -0.180 -13.017 -2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.312 -13.476 -1.211 1.00 0.00 H new ATOM 79 N SER A 6 2.773 -10.186 -2.975 1.00 0.00 N ATOM 80 CA SER A 6 3.481 -9.380 -4.027 1.00 0.00 C ATOM 81 C SER A 6 3.260 -7.883 -3.836 1.00 0.00 C ATOM 82 O SER A 6 4.159 -7.092 -4.047 1.00 0.00 O ATOM 83 CB SER A 6 2.918 -9.786 -5.400 1.00 0.00 C ATOM 84 OG SER A 6 2.891 -11.202 -5.363 1.00 0.00 O ATOM 0 H SER A 6 1.869 -9.821 -2.675 1.00 0.00 H new ATOM 0 HA SER A 6 4.551 -9.577 -3.954 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.922 -9.373 -5.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.548 -9.421 -6.212 1.00 0.00 H new ATOM 0 HG SER A 6 2.539 -11.545 -6.211 1.00 0.00 H new ATOM 90 N VAL A 7 2.073 -7.515 -3.440 1.00 0.00 N ATOM 91 CA VAL A 7 1.795 -6.069 -3.239 1.00 0.00 C ATOM 92 C VAL A 7 2.524 -5.534 -2.005 1.00 0.00 C ATOM 93 O VAL A 7 3.196 -4.525 -2.071 1.00 0.00 O ATOM 94 CB VAL A 7 0.276 -5.885 -3.046 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.022 -4.421 -2.707 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.449 -6.261 -4.344 1.00 0.00 C ATOM 0 H VAL A 7 1.294 -8.145 -3.249 1.00 0.00 H new ATOM 0 HA VAL A 7 2.147 -5.517 -4.111 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.068 -6.525 -2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.096 -4.290 -2.571 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.497 -4.147 -1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.321 -3.782 -3.521 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.523 -6.132 -4.211 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.104 -5.618 -5.153 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.236 -7.301 -4.591 1.00 0.00 H new ATOM 106 N ARG A 8 2.380 -6.214 -0.904 1.00 0.00 N ATOM 107 CA ARG A 8 3.061 -5.745 0.327 1.00 0.00 C ATOM 108 C ARG A 8 4.574 -5.699 0.139 1.00 0.00 C ATOM 109 O ARG A 8 5.236 -4.821 0.657 1.00 0.00 O ATOM 110 CB ARG A 8 2.741 -6.718 1.468 1.00 0.00 C ATOM 111 CG ARG A 8 3.366 -6.183 2.766 1.00 0.00 C ATOM 112 CD ARG A 8 2.740 -6.901 3.963 1.00 0.00 C ATOM 113 NE ARG A 8 3.528 -6.570 5.187 1.00 0.00 N ATOM 114 CZ ARG A 8 3.416 -7.323 6.246 1.00 0.00 C ATOM 115 NH1 ARG A 8 2.316 -7.273 6.944 1.00 0.00 N ATOM 116 NH2 ARG A 8 4.411 -8.104 6.573 1.00 0.00 N ATOM 0 H ARG A 8 1.826 -7.065 -0.805 1.00 0.00 H new ATOM 0 HA ARG A 8 2.707 -4.740 0.555 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.662 -6.822 1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.134 -7.709 1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.444 -6.341 2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.202 -5.108 2.846 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.702 -6.593 4.087 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.735 -7.978 3.797 1.00 0.00 H new ATOM 0 HE ARG A 8 4.149 -5.761 5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.559 -6.651 6.659 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.212 -7.855 7.775 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.257 -8.118 6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.342 -8.700 7.398 1.00 0.00 H new ATOM 130 N LYS A 9 5.097 -6.642 -0.599 1.00 0.00 N ATOM 131 CA LYS A 9 6.555 -6.655 -0.824 1.00 0.00 C ATOM 132 C LYS A 9 7.011 -5.329 -1.400 1.00 0.00 C ATOM 133 O LYS A 9 7.997 -4.768 -0.966 1.00 0.00 O ATOM 134 CB LYS A 9 6.871 -7.778 -1.817 1.00 0.00 C ATOM 135 CG LYS A 9 6.276 -9.107 -1.312 1.00 0.00 C ATOM 136 CD LYS A 9 6.767 -9.391 0.122 1.00 0.00 C ATOM 137 CE LYS A 9 6.654 -10.895 0.414 1.00 0.00 C ATOM 138 NZ LYS A 9 6.776 -11.153 1.876 1.00 0.00 N ATOM 0 H LYS A 9 4.575 -7.394 -1.049 1.00 0.00 H new ATOM 0 HA LYS A 9 7.074 -6.817 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.461 -7.535 -2.797 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.950 -7.875 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.187 -9.058 -1.330 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.569 -9.922 -1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.801 -9.064 0.235 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.173 -8.825 0.840 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.698 -11.271 0.051 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.434 -11.435 -0.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.697 -12.174 2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.699 -10.812 2.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.017 -10.653 2.381 1.00 0.00 H new ATOM 152 N TYR A 10 6.296 -4.844 -2.372 1.00 0.00 N ATOM 153 CA TYR A 10 6.684 -3.557 -2.975 1.00 0.00 C ATOM 154 C TYR A 10 6.790 -2.500 -1.874 1.00 0.00 C ATOM 155 O TYR A 10 7.736 -1.749 -1.806 1.00 0.00 O ATOM 156 CB TYR A 10 5.581 -3.173 -3.989 1.00 0.00 C ATOM 157 CG TYR A 10 5.568 -1.663 -4.210 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.826 -0.856 -3.386 1.00 0.00 C ATOM 159 CD2 TYR A 10 6.301 -1.099 -5.223 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.807 0.502 -3.567 1.00 0.00 C ATOM 161 CE2 TYR A 10 6.288 0.269 -5.414 1.00 0.00 C ATOM 162 CZ TYR A 10 5.541 1.082 -4.584 1.00 0.00 C ATOM 163 OH TYR A 10 5.526 2.453 -4.767 1.00 0.00 O ATOM 0 H TYR A 10 5.466 -5.284 -2.769 1.00 0.00 H new ATOM 0 HA TYR A 10 7.648 -3.627 -3.478 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.754 -3.685 -4.936 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.609 -3.502 -3.622 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.250 -1.296 -2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.891 -1.727 -5.874 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.215 1.123 -2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.865 0.705 -6.216 1.00 0.00 H new ATOM 0 HH TYR A 10 6.099 2.688 -5.527 1.00 0.00 H new ATOM 173 N ALA A 11 5.803 -2.481 -1.047 1.00 0.00 N ATOM 174 CA ALA A 11 5.785 -1.505 0.059 1.00 0.00 C ATOM 175 C ALA A 11 7.103 -1.516 0.814 1.00 0.00 C ATOM 176 O ALA A 11 7.667 -0.483 1.116 1.00 0.00 O ATOM 177 CB ALA A 11 4.652 -1.911 1.026 1.00 0.00 C ATOM 0 H ALA A 11 4.998 -3.106 -1.088 1.00 0.00 H new ATOM 0 HA ALA A 11 5.628 -0.504 -0.342 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.613 -1.207 1.857 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.700 -1.900 0.496 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.842 -2.914 1.409 1.00 0.00 H new ATOM 183 N ARG A 12 7.560 -2.687 1.098 1.00 0.00 N ATOM 184 CA ARG A 12 8.833 -2.820 1.831 1.00 0.00 C ATOM 185 C ARG A 12 9.976 -2.153 1.075 1.00 0.00 C ATOM 186 O ARG A 12 10.793 -1.465 1.655 1.00 0.00 O ATOM 187 CB ARG A 12 9.146 -4.318 1.989 1.00 0.00 C ATOM 188 CG ARG A 12 8.000 -5.016 2.760 1.00 0.00 C ATOM 189 CD ARG A 12 8.213 -4.856 4.272 1.00 0.00 C ATOM 190 NE ARG A 12 9.499 -5.503 4.652 1.00 0.00 N ATOM 191 CZ ARG A 12 9.846 -5.545 5.909 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.395 -4.624 6.719 1.00 0.00 N ATOM 193 NH2 ARG A 12 10.631 -6.503 6.318 1.00 0.00 N ATOM 0 H ARG A 12 7.105 -3.566 0.853 1.00 0.00 H new ATOM 0 HA ARG A 12 8.735 -2.334 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.270 -4.778 1.009 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.087 -4.448 2.523 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.041 -4.585 2.472 1.00 0.00 H new ATOM 0 HG3 ARG A 12 7.966 -6.074 2.499 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.230 -3.800 4.540 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.387 -5.311 4.819 1.00 0.00 H new ATOM 0 HE ARG A 12 10.102 -5.909 3.937 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.783 -3.889 6.365 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.655 -4.640 7.705 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.965 -7.206 5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.911 -6.549 7.298 1.00 0.00 H new ATOM 207 N GLU A 13 10.015 -2.366 -0.210 1.00 0.00 N ATOM 208 CA GLU A 13 11.100 -1.751 -1.016 1.00 0.00 C ATOM 209 C GLU A 13 11.104 -0.232 -0.857 1.00 0.00 C ATOM 210 O GLU A 13 12.141 0.396 -0.922 1.00 0.00 O ATOM 211 CB GLU A 13 10.866 -2.091 -2.497 1.00 0.00 C ATOM 212 CG GLU A 13 11.090 -3.590 -2.707 1.00 0.00 C ATOM 213 CD GLU A 13 10.781 -3.945 -4.161 1.00 0.00 C ATOM 214 OE1 GLU A 13 9.802 -3.415 -4.653 1.00 0.00 O ATOM 215 OE2 GLU A 13 11.546 -4.730 -4.699 1.00 0.00 O ATOM 0 H GLU A 13 9.348 -2.935 -0.732 1.00 0.00 H new ATOM 0 HA GLU A 13 12.058 -2.142 -0.672 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.852 -1.817 -2.790 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.546 -1.517 -3.127 1.00 0.00 H new ATOM 0 HG2 GLU A 13 12.120 -3.853 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.450 -4.163 -2.036 1.00 0.00 H new ATOM 222 N LYS A 14 9.937 0.330 -0.650 1.00 0.00 N ATOM 223 CA LYS A 14 9.845 1.816 -0.481 1.00 0.00 C ATOM 224 C LYS A 14 9.823 2.200 0.993 1.00 0.00 C ATOM 225 O LYS A 14 9.874 3.366 1.336 1.00 0.00 O ATOM 226 CB LYS A 14 8.534 2.291 -1.130 1.00 0.00 C ATOM 227 CG LYS A 14 8.401 1.671 -2.527 1.00 0.00 C ATOM 228 CD LYS A 14 9.636 2.033 -3.370 1.00 0.00 C ATOM 229 CE LYS A 14 9.311 1.839 -4.855 1.00 0.00 C ATOM 230 NZ LYS A 14 10.555 1.886 -5.675 1.00 0.00 N ATOM 0 H LYS A 14 9.050 -0.171 -0.591 1.00 0.00 H new ATOM 0 HA LYS A 14 10.714 2.281 -0.948 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.684 2.004 -0.511 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.524 3.379 -1.201 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.306 0.588 -2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.496 2.035 -3.013 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.929 3.066 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.481 1.406 -3.086 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.809 0.883 -5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.621 2.615 -5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.315 1.753 -6.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 11.019 2.808 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.201 1.130 -5.370 1.00 0.00 H new ATOM 244 N GLY A 15 9.748 1.216 1.848 1.00 0.00 N ATOM 245 CA GLY A 15 9.725 1.514 3.309 1.00 0.00 C ATOM 246 C GLY A 15 8.359 2.067 3.725 1.00 0.00 C ATOM 247 O GLY A 15 8.272 3.122 4.321 1.00 0.00 O ATOM 0 H GLY A 15 9.702 0.227 1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.944 0.608 3.874 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.505 2.236 3.551 1.00 0.00 H new ATOM 251 N VAL A 16 7.320 1.340 3.399 1.00 0.00 N ATOM 252 CA VAL A 16 5.937 1.791 3.760 1.00 0.00 C ATOM 253 C VAL A 16 5.132 0.609 4.301 1.00 0.00 C ATOM 254 O VAL A 16 5.070 -0.436 3.688 1.00 0.00 O ATOM 255 CB VAL A 16 5.252 2.335 2.481 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.749 2.514 2.730 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.857 3.696 2.125 1.00 0.00 C ATOM 0 H VAL A 16 7.368 0.453 2.898 1.00 0.00 H new ATOM 0 HA VAL A 16 5.986 2.567 4.524 1.00 0.00 H new ATOM 0 HB VAL A 16 5.406 1.628 1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.274 2.897 1.827 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.307 1.553 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.597 3.220 3.547 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.378 4.083 1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.698 4.392 2.949 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.926 3.583 1.947 1.00 0.00 H new ATOM 267 N ASP A 17 4.537 0.799 5.451 1.00 0.00 N ATOM 268 CA ASP A 17 3.729 -0.304 6.054 1.00 0.00 C ATOM 269 C ASP A 17 2.285 -0.256 5.564 1.00 0.00 C ATOM 270 O ASP A 17 1.471 0.439 6.123 1.00 0.00 O ATOM 271 CB ASP A 17 3.737 -0.128 7.575 1.00 0.00 C ATOM 272 CG ASP A 17 3.118 -1.364 8.230 1.00 0.00 C ATOM 273 OD1 ASP A 17 2.217 -1.906 7.611 1.00 0.00 O ATOM 274 OD2 ASP A 17 3.581 -1.692 9.307 1.00 0.00 O ATOM 0 H ASP A 17 4.575 1.661 5.994 1.00 0.00 H new ATOM 0 HA ASP A 17 4.162 -1.261 5.763 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.757 0.014 7.931 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.176 0.764 7.852 1.00 0.00 H new ATOM 279 N ILE A 18 2.013 -1.017 4.524 1.00 0.00 N ATOM 280 CA ILE A 18 0.632 -1.078 3.922 1.00 0.00 C ATOM 281 C ILE A 18 -0.480 -0.674 4.902 1.00 0.00 C ATOM 282 O ILE A 18 -1.416 0.017 4.550 1.00 0.00 O ATOM 283 CB ILE A 18 0.409 -2.536 3.481 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.752 -2.615 2.495 1.00 0.00 C ATOM 285 CG2 ILE A 18 0.080 -3.420 4.710 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.842 -4.034 1.918 1.00 0.00 C ATOM 0 H ILE A 18 2.701 -1.609 4.058 1.00 0.00 H new ATOM 0 HA ILE A 18 0.580 -0.369 3.095 1.00 0.00 H new ATOM 0 HB ILE A 18 1.321 -2.894 3.004 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.685 -2.355 2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.609 -1.893 1.691 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.076 -4.449 4.387 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.909 -3.383 5.417 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -0.825 -3.050 5.192 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.672 -4.088 1.214 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.087 -4.277 1.403 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.005 -4.746 2.727 1.00 0.00 H new ATOM 298 N ARG A 19 -0.343 -1.120 6.099 1.00 0.00 N ATOM 299 CA ARG A 19 -1.356 -0.805 7.153 1.00 0.00 C ATOM 300 C ARG A 19 -1.784 0.684 7.186 1.00 0.00 C ATOM 301 O ARG A 19 -2.961 0.980 7.194 1.00 0.00 O ATOM 302 CB ARG A 19 -0.735 -1.171 8.521 1.00 0.00 C ATOM 303 CG ARG A 19 -0.842 -2.687 8.737 1.00 0.00 C ATOM 304 CD ARG A 19 -0.230 -3.062 10.098 1.00 0.00 C ATOM 305 NE ARG A 19 1.235 -3.281 9.925 1.00 0.00 N ATOM 306 CZ ARG A 19 1.657 -4.345 9.292 1.00 0.00 C ATOM 307 NH1 ARG A 19 0.812 -5.310 9.038 1.00 0.00 N ATOM 308 NH2 ARG A 19 2.908 -4.403 8.926 1.00 0.00 N ATOM 0 H ARG A 19 0.435 -1.700 6.412 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.254 -1.380 6.928 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.309 -0.860 8.554 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.251 -0.641 9.321 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.886 -2.996 8.700 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.324 -3.215 7.937 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.409 -2.269 10.823 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.702 -3.963 10.488 1.00 0.00 H new ATOM 0 HE ARG A 19 1.903 -2.606 10.298 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.161 -5.227 9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.126 -6.146 8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.537 -3.628 9.135 1.00 0.00 H new ATOM 0 HH22 ARG A 19 3.257 -5.224 8.431 1.00 0.00 H new ATOM 322 N LEU A 20 -0.835 1.592 7.212 1.00 0.00 N ATOM 323 CA LEU A 20 -1.214 3.043 7.252 1.00 0.00 C ATOM 324 C LEU A 20 -1.682 3.587 5.891 1.00 0.00 C ATOM 325 O LEU A 20 -2.053 4.739 5.791 1.00 0.00 O ATOM 326 CB LEU A 20 0.005 3.896 7.759 1.00 0.00 C ATOM 327 CG LEU A 20 1.331 3.208 7.425 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.463 3.059 5.907 1.00 0.00 C ATOM 329 CD2 LEU A 20 2.479 4.077 7.942 1.00 0.00 C ATOM 0 H LEU A 20 0.166 1.398 7.207 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.057 3.126 7.938 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.022 4.884 7.300 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.072 4.043 8.836 1.00 0.00 H new ATOM 0 HG LEU A 20 1.363 2.223 7.891 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.407 2.569 5.670 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.637 2.458 5.527 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.439 4.044 5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.430 3.598 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.439 5.055 7.463 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.387 4.197 9.021 1.00 0.00 H new ATOM 341 N VAL A 21 -1.658 2.775 4.871 1.00 0.00 N ATOM 342 CA VAL A 21 -2.111 3.292 3.547 1.00 0.00 C ATOM 343 C VAL A 21 -3.628 3.415 3.514 1.00 0.00 C ATOM 344 O VAL A 21 -4.332 2.633 4.118 1.00 0.00 O ATOM 345 CB VAL A 21 -1.645 2.319 2.441 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.158 2.801 1.074 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.117 2.309 2.410 1.00 0.00 C ATOM 0 H VAL A 21 -1.354 1.802 4.892 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.680 4.279 3.382 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.033 1.322 2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.827 2.112 0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.247 2.837 1.086 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.764 3.796 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.227 1.626 1.633 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.249 3.313 2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.264 1.981 3.377 1.00 0.00 H new ATOM 357 N GLN A 22 -4.108 4.415 2.800 1.00 0.00 N ATOM 358 CA GLN A 22 -5.583 4.630 2.697 1.00 0.00 C ATOM 359 C GLN A 22 -5.982 4.921 1.250 1.00 0.00 C ATOM 360 O GLN A 22 -6.481 5.990 0.951 1.00 0.00 O ATOM 361 CB GLN A 22 -5.933 5.855 3.554 1.00 0.00 C ATOM 362 CG GLN A 22 -5.914 5.463 5.033 1.00 0.00 C ATOM 363 CD GLN A 22 -6.007 6.735 5.884 1.00 0.00 C ATOM 364 OE1 GLN A 22 -5.020 7.390 6.146 1.00 0.00 O ATOM 365 NE2 GLN A 22 -7.173 7.114 6.333 1.00 0.00 N ATOM 0 H GLN A 22 -3.537 5.087 2.287 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.110 3.737 3.035 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.219 6.657 3.370 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.917 6.235 3.280 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.747 4.797 5.257 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.999 4.919 5.267 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.006 6.567 6.115 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.251 7.957 6.901 1.00 0.00 H new ATOM 374 N GLY A 23 -5.763 3.972 0.381 1.00 0.00 N ATOM 375 CA GLY A 23 -6.132 4.195 -1.054 1.00 0.00 C ATOM 376 C GLY A 23 -7.625 3.950 -1.265 1.00 0.00 C ATOM 377 O GLY A 23 -8.455 4.619 -0.679 1.00 0.00 O ATOM 0 H GLY A 23 -5.351 3.063 0.594 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.879 5.214 -1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.554 3.527 -1.693 1.00 0.00 H new ATOM 381 N THR A 24 -7.940 2.993 -2.097 1.00 0.00 N ATOM 382 CA THR A 24 -9.360 2.693 -2.355 1.00 0.00 C ATOM 383 C THR A 24 -9.965 1.935 -1.181 1.00 0.00 C ATOM 384 O THR A 24 -11.044 2.248 -0.719 1.00 0.00 O ATOM 385 CB THR A 24 -9.424 1.822 -3.611 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.256 1.030 -3.578 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.269 2.682 -4.876 1.00 0.00 C ATOM 0 H THR A 24 -7.271 2.413 -2.603 1.00 0.00 H new ATOM 0 HA THR A 24 -9.921 3.618 -2.489 1.00 0.00 H new ATOM 0 HB THR A 24 -10.365 1.272 -3.632 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.718 1.207 -4.378 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.317 2.044 -5.758 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.072 3.418 -4.916 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.308 3.195 -4.852 1.00 0.00 H new ATOM 395 N GLY A 25 -9.249 0.949 -0.716 1.00 0.00 N ATOM 396 CA GLY A 25 -9.743 0.142 0.430 1.00 0.00 C ATOM 397 C GLY A 25 -8.558 -0.442 1.193 1.00 0.00 C ATOM 398 O GLY A 25 -7.911 -1.355 0.729 1.00 0.00 O ATOM 0 H GLY A 25 -8.340 0.668 -1.083 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.345 0.764 1.093 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.389 -0.660 0.072 1.00 0.00 H new ATOM 402 N LYS A 26 -8.292 0.104 2.349 1.00 0.00 N ATOM 403 CA LYS A 26 -7.154 -0.407 3.151 1.00 0.00 C ATOM 404 C LYS A 26 -7.499 -1.747 3.786 1.00 0.00 C ATOM 405 O LYS A 26 -7.572 -1.868 4.990 1.00 0.00 O ATOM 406 CB LYS A 26 -6.847 0.609 4.267 1.00 0.00 C ATOM 407 CG LYS A 26 -8.154 1.040 4.939 1.00 0.00 C ATOM 408 CD LYS A 26 -7.829 1.804 6.228 1.00 0.00 C ATOM 409 CE LYS A 26 -9.132 2.285 6.872 1.00 0.00 C ATOM 410 NZ LYS A 26 -9.820 3.262 5.987 1.00 0.00 N ATOM 0 H LYS A 26 -8.812 0.876 2.767 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.291 -0.542 2.499 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.176 0.165 5.003 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.335 1.477 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.733 1.671 4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.767 0.167 5.164 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.284 1.160 6.919 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.183 2.654 6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.786 1.434 7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.919 2.746 7.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.480 3.835 6.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.115 3.883 5.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.347 2.752 5.250 1.00 0.00 H new ATOM 424 N ASN A 27 -7.707 -2.738 2.953 1.00 0.00 N ATOM 425 CA ASN A 27 -8.051 -4.086 3.481 1.00 0.00 C ATOM 426 C ASN A 27 -7.599 -5.169 2.514 1.00 0.00 C ATOM 427 O ASN A 27 -6.816 -4.922 1.623 1.00 0.00 O ATOM 428 CB ASN A 27 -9.577 -4.173 3.639 1.00 0.00 C ATOM 429 CG ASN A 27 -10.246 -3.914 2.286 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.690 -3.263 1.422 1.00 0.00 O ATOM 431 ND2 ASN A 27 -11.432 -4.407 2.062 1.00 0.00 N ATOM 0 H ASN A 27 -7.653 -2.668 1.937 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.550 -4.234 4.438 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.859 -5.157 4.014 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.920 -3.443 4.372 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.890 -4.246 1.165 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.902 -4.954 2.784 1.00 0.00 H new ATOM 438 N GLY A 28 -8.101 -6.349 2.707 1.00 0.00 N ATOM 439 CA GLY A 28 -7.710 -7.464 1.807 1.00 0.00 C ATOM 440 C GLY A 28 -7.941 -7.071 0.347 1.00 0.00 C ATOM 441 O GLY A 28 -7.540 -7.781 -0.555 1.00 0.00 O ATOM 0 H GLY A 28 -8.762 -6.592 3.445 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.661 -7.715 1.962 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.290 -8.355 2.047 1.00 0.00 H new ATOM 445 N ARG A 29 -8.587 -5.940 0.143 1.00 0.00 N ATOM 446 CA ARG A 29 -8.863 -5.470 -1.258 1.00 0.00 C ATOM 447 C ARG A 29 -8.007 -4.265 -1.622 1.00 0.00 C ATOM 448 O ARG A 29 -8.459 -3.364 -2.299 1.00 0.00 O ATOM 449 CB ARG A 29 -10.346 -5.072 -1.353 1.00 0.00 C ATOM 450 CG ARG A 29 -11.208 -6.169 -0.720 1.00 0.00 C ATOM 451 CD ARG A 29 -10.917 -7.507 -1.408 1.00 0.00 C ATOM 452 NE ARG A 29 -12.033 -8.452 -1.117 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.216 -8.219 -1.617 1.00 0.00 C ATOM 454 NH1 ARG A 29 -13.334 -8.035 -2.900 1.00 0.00 N ATOM 455 NH2 ARG A 29 -14.243 -8.174 -0.809 1.00 0.00 N ATOM 0 H ARG A 29 -8.932 -5.327 0.881 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.624 -6.278 -1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.513 -4.123 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.629 -4.928 -2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.996 -6.243 0.347 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.264 -5.919 -0.819 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.815 -7.364 -2.484 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.973 -7.917 -1.050 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.874 -9.273 -0.533 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.509 -8.074 -3.499 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.251 -7.852 -3.307 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.111 -8.320 0.192 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.176 -7.993 -1.180 1.00 0.00 H new ATOM 469 N VAL A 30 -6.788 -4.269 -1.171 1.00 0.00 N ATOM 470 CA VAL A 30 -5.886 -3.125 -1.484 1.00 0.00 C ATOM 471 C VAL A 30 -5.381 -3.269 -2.923 1.00 0.00 C ATOM 472 O VAL A 30 -5.390 -4.351 -3.471 1.00 0.00 O ATOM 473 CB VAL A 30 -4.689 -3.154 -0.477 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.461 -2.456 -1.077 1.00 0.00 C ATOM 475 CG2 VAL A 30 -5.098 -2.409 0.799 1.00 0.00 C ATOM 0 H VAL A 30 -6.376 -5.009 -0.602 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.414 -2.176 -1.392 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.438 -4.192 -0.258 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.639 -2.487 -0.362 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.164 -2.966 -1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.707 -1.418 -1.303 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.271 -2.423 1.509 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.349 -1.377 0.553 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.966 -2.897 1.243 1.00 0.00 H new ATOM 485 N LEU A 31 -4.945 -2.167 -3.510 1.00 0.00 N ATOM 486 CA LEU A 31 -4.432 -2.233 -4.932 1.00 0.00 C ATOM 487 C LEU A 31 -2.934 -1.936 -5.004 1.00 0.00 C ATOM 488 O LEU A 31 -2.299 -1.654 -4.008 1.00 0.00 O ATOM 489 CB LEU A 31 -5.186 -1.153 -5.761 1.00 0.00 C ATOM 490 CG LEU A 31 -6.509 -1.723 -6.299 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.496 -1.955 -5.139 1.00 0.00 C ATOM 492 CD2 LEU A 31 -7.108 -0.715 -7.282 1.00 0.00 C ATOM 0 H LEU A 31 -4.921 -1.243 -3.078 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.601 -3.238 -5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.384 -0.280 -5.139 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.562 -0.819 -6.590 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.323 -2.674 -6.797 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.430 -2.359 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.064 -2.661 -4.430 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.693 -1.009 -4.634 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.048 -1.103 -7.674 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.291 0.229 -6.769 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.412 -0.551 -8.105 1.00 0.00 H new ATOM 504 N LYS A 32 -2.402 -2.023 -6.194 1.00 0.00 N ATOM 505 CA LYS A 32 -0.962 -1.748 -6.370 1.00 0.00 C ATOM 506 C LYS A 32 -0.743 -0.250 -6.346 1.00 0.00 C ATOM 507 O LYS A 32 0.210 0.240 -5.769 1.00 0.00 O ATOM 508 CB LYS A 32 -0.522 -2.290 -7.746 1.00 0.00 C ATOM 509 CG LYS A 32 1.027 -2.258 -7.853 1.00 0.00 C ATOM 510 CD LYS A 32 1.611 -3.563 -7.290 1.00 0.00 C ATOM 511 CE LYS A 32 3.139 -3.441 -7.203 1.00 0.00 C ATOM 512 NZ LYS A 32 3.531 -2.643 -6.008 1.00 0.00 N ATOM 0 H LYS A 32 -2.907 -2.272 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.388 -2.223 -5.574 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.884 -3.310 -7.878 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.963 -1.690 -8.542 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.327 -2.133 -8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.422 -1.404 -7.303 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.194 -3.765 -6.303 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.338 -4.402 -7.929 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.586 -4.433 -7.148 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.524 -2.968 -8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.526 -2.354 -6.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.929 -1.797 -5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.412 -3.220 -5.151 1.00 0.00 H new ATOM 526 N GLU A 33 -1.647 0.456 -6.978 1.00 0.00 N ATOM 527 CA GLU A 33 -1.529 1.924 -7.012 1.00 0.00 C ATOM 528 C GLU A 33 -1.913 2.493 -5.661 1.00 0.00 C ATOM 529 O GLU A 33 -1.821 3.682 -5.427 1.00 0.00 O ATOM 530 CB GLU A 33 -2.495 2.469 -8.077 1.00 0.00 C ATOM 531 CG GLU A 33 -1.977 2.090 -9.467 1.00 0.00 C ATOM 532 CD GLU A 33 -0.723 2.909 -9.776 1.00 0.00 C ATOM 533 OE1 GLU A 33 -0.744 4.080 -9.434 1.00 0.00 O ATOM 534 OE2 GLU A 33 0.186 2.318 -10.336 1.00 0.00 O ATOM 0 H GLU A 33 -2.455 0.070 -7.467 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.504 2.208 -7.249 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.493 2.059 -7.924 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.578 3.552 -7.990 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.749 1.025 -9.505 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.744 2.279 -10.218 1.00 0.00 H new ATOM 541 N ASP A 34 -2.342 1.618 -4.792 1.00 0.00 N ATOM 542 CA ASP A 34 -2.742 2.051 -3.450 1.00 0.00 C ATOM 543 C ASP A 34 -1.523 2.600 -2.705 1.00 0.00 C ATOM 544 O ASP A 34 -1.531 3.713 -2.211 1.00 0.00 O ATOM 545 CB ASP A 34 -3.291 0.796 -2.722 1.00 0.00 C ATOM 546 CG ASP A 34 -4.416 1.174 -1.764 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.120 1.901 -0.844 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.516 0.700 -2.016 1.00 0.00 O ATOM 0 H ASP A 34 -2.428 0.617 -4.968 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.496 2.837 -3.493 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.657 0.076 -3.454 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.487 0.309 -2.171 1.00 0.00 H new ATOM 553 N ILE A 35 -0.493 1.798 -2.649 1.00 0.00 N ATOM 554 CA ILE A 35 0.732 2.227 -1.958 1.00 0.00 C ATOM 555 C ILE A 35 1.505 3.228 -2.805 1.00 0.00 C ATOM 556 O ILE A 35 2.087 4.160 -2.291 1.00 0.00 O ATOM 557 CB ILE A 35 1.599 0.994 -1.717 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.744 -0.121 -1.112 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.727 1.380 -0.731 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.625 -1.207 -0.489 1.00 0.00 C ATOM 0 H ILE A 35 -0.458 0.864 -3.057 1.00 0.00 H new ATOM 0 HA ILE A 35 0.469 2.707 -1.015 1.00 0.00 H new ATOM 0 HB ILE A 35 2.026 0.642 -2.656 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.081 0.295 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.111 -0.559 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.360 0.512 -0.544 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.328 2.181 -1.161 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.289 1.719 0.208 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.994 -1.989 -0.065 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.270 -1.637 -1.256 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.239 -0.770 0.298 1.00 0.00 H new ATOM 572 N ASP A 36 1.502 3.023 -4.097 1.00 0.00 N ATOM 573 CA ASP A 36 2.238 3.970 -4.970 1.00 0.00 C ATOM 574 C ASP A 36 1.865 5.398 -4.614 1.00 0.00 C ATOM 575 O ASP A 36 2.703 6.280 -4.581 1.00 0.00 O ATOM 576 CB ASP A 36 1.837 3.711 -6.425 1.00 0.00 C ATOM 577 CG ASP A 36 2.731 4.540 -7.352 1.00 0.00 C ATOM 578 OD1 ASP A 36 3.676 5.111 -6.830 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.419 4.554 -8.534 1.00 0.00 O ATOM 0 H ASP A 36 1.030 2.255 -4.573 1.00 0.00 H new ATOM 0 HA ASP A 36 3.310 3.828 -4.834 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.936 2.651 -6.658 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.791 3.975 -6.578 1.00 0.00 H new ATOM 584 N ALA A 37 0.602 5.595 -4.353 1.00 0.00 N ATOM 585 CA ALA A 37 0.130 6.948 -3.995 1.00 0.00 C ATOM 586 C ALA A 37 0.603 7.321 -2.599 1.00 0.00 C ATOM 587 O ALA A 37 0.916 8.466 -2.333 1.00 0.00 O ATOM 588 CB ALA A 37 -1.409 6.941 -4.012 1.00 0.00 C ATOM 0 H ALA A 37 -0.118 4.873 -4.374 1.00 0.00 H new ATOM 0 HA ALA A 37 0.526 7.672 -4.707 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.780 7.932 -3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.761 6.673 -5.008 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.778 6.213 -3.290 1.00 0.00 H new ATOM 594 N PHE A 38 0.646 6.346 -1.723 1.00 0.00 N ATOM 595 CA PHE A 38 1.100 6.633 -0.342 1.00 0.00 C ATOM 596 C PHE A 38 2.353 7.485 -0.342 1.00 0.00 C ATOM 597 O PHE A 38 2.323 8.649 0.005 1.00 0.00 O ATOM 598 CB PHE A 38 1.437 5.321 0.362 1.00 0.00 C ATOM 599 CG PHE A 38 1.747 5.644 1.809 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.720 5.867 2.686 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.060 5.740 2.255 1.00 0.00 C ATOM 602 CE1 PHE A 38 0.975 6.180 3.998 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.319 6.055 3.574 1.00 0.00 C ATOM 604 CZ PHE A 38 2.276 6.278 4.445 1.00 0.00 C ATOM 0 H PHE A 38 0.388 5.377 -1.909 1.00 0.00 H new ATOM 0 HA PHE A 38 0.297 7.165 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.601 4.625 0.296 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.291 4.839 -0.114 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.301 5.796 2.342 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.877 5.568 1.570 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.156 6.350 4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.339 6.126 3.922 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.476 6.529 5.476 1.00 0.00 H new ATOM 614 N LEU A 39 3.439 6.881 -0.730 1.00 0.00 N ATOM 615 CA LEU A 39 4.708 7.627 -0.760 1.00 0.00 C ATOM 616 C LEU A 39 4.708 8.648 -1.897 1.00 0.00 C ATOM 617 O LEU A 39 4.732 9.840 -1.661 1.00 0.00 O ATOM 618 CB LEU A 39 5.849 6.612 -0.993 1.00 0.00 C ATOM 619 CG LEU A 39 7.178 7.353 -1.236 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.404 8.393 -0.129 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.323 6.337 -1.215 1.00 0.00 C ATOM 0 H LEU A 39 3.495 5.906 -1.025 1.00 0.00 H new ATOM 0 HA LEU A 39 4.841 8.160 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.943 5.955 -0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.614 5.980 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 39 7.143 7.858 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.345 8.914 -0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.585 9.112 -0.133 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.443 7.892 0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.269 6.851 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.350 5.840 -0.245 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.166 5.596 -1.999 1.00 0.00 H new ATOM 633 N ALA A 40 4.675 8.154 -3.112 1.00 0.00 N ATOM 634 CA ALA A 40 4.667 9.070 -4.286 1.00 0.00 C ATOM 635 C ALA A 40 5.634 10.238 -4.088 1.00 0.00 C ATOM 636 O ALA A 40 6.688 10.084 -3.503 1.00 0.00 O ATOM 637 CB ALA A 40 3.246 9.624 -4.447 1.00 0.00 C ATOM 0 H ALA A 40 4.653 7.159 -3.336 1.00 0.00 H new ATOM 0 HA ALA A 40 4.981 8.515 -5.170 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.213 10.299 -5.302 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.550 8.800 -4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.963 10.167 -3.545 1.00 0.00 H new ATOM 643 N GLY A 41 5.256 11.386 -4.588 1.00 0.00 N ATOM 644 CA GLY A 41 6.136 12.578 -4.445 1.00 0.00 C ATOM 645 C GLY A 41 5.314 13.861 -4.588 1.00 0.00 C ATOM 646 O GLY A 41 5.309 14.698 -3.706 1.00 0.00 O ATOM 0 H GLY A 41 4.381 11.547 -5.086 1.00 0.00 H new ATOM 0 HA2 GLY A 41 6.630 12.560 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.920 12.553 -5.202 1.00 0.00 H new ATOM 650 N GLY A 42 4.636 13.987 -5.695 1.00 0.00 N ATOM 651 CA GLY A 42 3.811 15.208 -5.914 1.00 0.00 C ATOM 652 C GLY A 42 4.708 16.432 -6.096 1.00 0.00 C ATOM 653 O GLY A 42 4.946 17.176 -5.167 1.00 0.00 O ATOM 0 H GLY A 42 4.617 13.303 -6.452 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.182 15.076 -6.794 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.144 15.361 -5.065 1.00 0.00 H new ATOM 657 N ALA A 43 5.189 16.615 -7.296 1.00 0.00 N ATOM 658 CA ALA A 43 6.069 17.780 -7.559 1.00 0.00 C ATOM 659 C ALA A 43 5.313 19.086 -7.346 1.00 0.00 C ATOM 660 CB ALA A 43 6.543 17.712 -9.019 1.00 0.00 C ATOM 0 H ALA A 43 5.010 16.011 -8.098 1.00 0.00 H new ATOM 0 HA ALA A 43 6.915 17.750 -6.873 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.192 18.562 -9.231 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.094 16.785 -9.180 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.680 17.740 -9.684 1.00 0.00 H new TER 666 ALA A 43