USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 15 GLN : amide:sc= -0.165 K(o=-0.16,f=-2.3!) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.44) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -38:sc= 0.812 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc=0.000439 USER MOD Single : A 40 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0379) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0451 USER MOD Single : A 47 SER OG : rot 69:sc= -0.683 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 59:sc= 0.00888 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.834 17.468 -1.354 1.00 0.00 N ATOM 2 CA ALA A 1 -2.161 16.904 -1.734 1.00 0.00 C ATOM 3 C ALA A 1 -2.250 16.788 -3.257 1.00 0.00 C ATOM 4 O ALA A 1 -2.938 17.549 -3.908 1.00 0.00 O ATOM 5 CB ALA A 1 -3.269 17.828 -1.229 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.774 17.547 -0.319 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.079 16.841 -1.698 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.722 18.410 -1.780 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.277 15.917 -1.287 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.240 17.417 -1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.207 17.912 -0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.152 18.815 -1.676 1.00 0.00 H new ATOM 13 N GLU A 2 -1.559 15.841 -3.831 1.00 0.00 N ATOM 14 CA GLU A 2 -1.605 15.681 -5.312 1.00 0.00 C ATOM 15 C GLU A 2 -2.606 14.583 -5.679 1.00 0.00 C ATOM 16 O GLU A 2 -2.233 13.477 -6.015 1.00 0.00 O ATOM 17 CB GLU A 2 -0.216 15.298 -5.827 1.00 0.00 C ATOM 18 CG GLU A 2 -0.030 15.842 -7.244 1.00 0.00 C ATOM 19 CD GLU A 2 1.461 15.878 -7.586 1.00 0.00 C ATOM 20 OE1 GLU A 2 1.979 14.855 -8.001 1.00 0.00 O ATOM 21 OE2 GLU A 2 2.059 16.929 -7.427 1.00 0.00 O ATOM 0 H GLU A 2 -0.966 15.173 -3.339 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.916 16.621 -5.768 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.552 15.701 -5.167 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.101 14.214 -5.824 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.563 15.214 -7.959 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.455 16.843 -7.319 1.00 0.00 H new ATOM 28 N GLY A 3 -3.875 14.880 -5.618 1.00 0.00 N ATOM 29 CA GLY A 3 -4.899 13.853 -5.965 1.00 0.00 C ATOM 30 C GLY A 3 -5.398 13.177 -4.688 1.00 0.00 C ATOM 31 O GLY A 3 -4.943 12.113 -4.319 1.00 0.00 O ATOM 0 H GLY A 3 -4.247 15.789 -5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -5.732 14.318 -6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.471 13.111 -6.638 1.00 0.00 H new ATOM 35 N ASP A 4 -6.330 13.786 -4.010 1.00 0.00 N ATOM 36 CA ASP A 4 -6.856 13.177 -2.757 1.00 0.00 C ATOM 37 C ASP A 4 -8.184 13.838 -2.386 1.00 0.00 C ATOM 38 O ASP A 4 -8.409 14.999 -2.663 1.00 0.00 O ATOM 39 CB ASP A 4 -5.847 13.390 -1.627 1.00 0.00 C ATOM 40 CG ASP A 4 -6.076 12.344 -0.534 1.00 0.00 C ATOM 41 OD1 ASP A 4 -7.214 12.182 -0.126 1.00 0.00 O ATOM 42 OD2 ASP A 4 -5.109 11.723 -0.124 1.00 0.00 O ATOM 0 H ASP A 4 -6.750 14.679 -4.269 1.00 0.00 H new ATOM 0 HA ASP A 4 -7.013 12.109 -2.909 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.831 13.311 -2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.954 14.393 -1.214 1.00 0.00 H new ATOM 47 N ASP A 5 -9.066 13.107 -1.762 1.00 0.00 N ATOM 48 CA ASP A 5 -10.379 13.693 -1.374 1.00 0.00 C ATOM 49 C ASP A 5 -10.661 13.386 0.103 1.00 0.00 C ATOM 50 O ASP A 5 -10.098 12.464 0.660 1.00 0.00 O ATOM 51 CB ASP A 5 -11.484 13.084 -2.242 1.00 0.00 C ATOM 52 CG ASP A 5 -11.679 13.939 -3.496 1.00 0.00 C ATOM 53 OD1 ASP A 5 -10.912 13.768 -4.430 1.00 0.00 O ATOM 54 OD2 ASP A 5 -12.590 14.749 -3.501 1.00 0.00 O ATOM 0 H ASP A 5 -8.934 12.129 -1.504 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.353 14.773 -1.521 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.220 12.064 -2.522 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.415 13.029 -1.678 1.00 0.00 H new ATOM 59 N PRO A 6 -11.529 14.177 0.693 1.00 0.00 N ATOM 60 CA PRO A 6 -11.912 14.021 2.099 1.00 0.00 C ATOM 61 C PRO A 6 -12.959 12.905 2.259 1.00 0.00 C ATOM 62 O PRO A 6 -13.905 13.036 3.011 1.00 0.00 O ATOM 63 CB PRO A 6 -12.514 15.379 2.465 1.00 0.00 C ATOM 64 CG PRO A 6 -12.965 16.028 1.121 1.00 0.00 C ATOM 65 CD PRO A 6 -12.190 15.294 0.002 1.00 0.00 C ATOM 0 HA PRO A 6 -11.072 13.743 2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.359 15.261 3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -11.782 16.006 2.974 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.041 15.924 0.981 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -12.744 17.095 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -12.861 14.938 -0.779 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -11.464 15.951 -0.477 1.00 0.00 H new ATOM 73 N ALA A 7 -12.798 11.814 1.561 1.00 0.00 N ATOM 74 CA ALA A 7 -13.781 10.701 1.679 1.00 0.00 C ATOM 75 C ALA A 7 -13.089 9.380 1.343 1.00 0.00 C ATOM 76 O ALA A 7 -12.874 8.544 2.199 1.00 0.00 O ATOM 77 CB ALA A 7 -14.937 10.935 0.704 1.00 0.00 C ATOM 0 H ALA A 7 -12.028 11.646 0.914 1.00 0.00 H new ATOM 0 HA ALA A 7 -14.169 10.662 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.656 10.121 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -15.428 11.879 0.941 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -14.552 10.972 -0.315 1.00 0.00 H new ATOM 83 N LYS A 8 -12.736 9.187 0.104 1.00 0.00 N ATOM 84 CA LYS A 8 -12.054 7.925 -0.290 1.00 0.00 C ATOM 85 C LYS A 8 -10.889 7.655 0.666 1.00 0.00 C ATOM 86 O LYS A 8 -10.449 6.534 0.824 1.00 0.00 O ATOM 87 CB LYS A 8 -11.519 8.065 -1.714 1.00 0.00 C ATOM 88 CG LYS A 8 -10.830 9.422 -1.866 1.00 0.00 C ATOM 89 CD LYS A 8 -9.485 9.237 -2.567 1.00 0.00 C ATOM 90 CE LYS A 8 -8.384 9.050 -1.522 1.00 0.00 C ATOM 91 NZ LYS A 8 -7.054 9.252 -2.162 1.00 0.00 N ATOM 0 H LYS A 8 -12.891 9.851 -0.655 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.762 7.097 -0.243 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.815 7.261 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -12.335 7.977 -2.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.461 10.100 -2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.682 9.878 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.524 8.371 -3.228 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.266 10.104 -3.190 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.518 9.759 -0.705 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.444 8.051 -1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.380 9.610 -1.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.710 8.347 -2.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.142 9.940 -2.937 1.00 0.00 H new ATOM 105 N ALA A 9 -10.385 8.677 1.304 1.00 0.00 N ATOM 106 CA ALA A 9 -9.249 8.480 2.247 1.00 0.00 C ATOM 107 C ALA A 9 -9.629 7.433 3.294 1.00 0.00 C ATOM 108 O ALA A 9 -9.252 6.280 3.199 1.00 0.00 O ATOM 109 CB ALA A 9 -8.930 9.804 2.945 1.00 0.00 C ATOM 0 H ALA A 9 -10.711 9.639 1.212 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.374 8.139 1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.099 9.660 3.635 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.658 10.552 2.200 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.806 10.144 3.498 1.00 0.00 H new ATOM 115 N ALA A 10 -10.370 7.822 4.294 1.00 0.00 N ATOM 116 CA ALA A 10 -10.766 6.846 5.345 1.00 0.00 C ATOM 117 C ALA A 10 -11.438 5.639 4.697 1.00 0.00 C ATOM 118 O ALA A 10 -11.441 4.563 5.236 1.00 0.00 O ATOM 119 CB ALA A 10 -11.739 7.504 6.322 1.00 0.00 C ATOM 0 H ALA A 10 -10.717 8.772 4.428 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.876 6.522 5.884 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.026 6.785 7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.259 8.363 6.791 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.628 7.834 5.784 1.00 0.00 H new ATOM 125 N PHE A 11 -12.010 5.800 3.546 1.00 0.00 N ATOM 126 CA PHE A 11 -12.668 4.637 2.902 1.00 0.00 C ATOM 127 C PHE A 11 -11.682 3.469 2.855 1.00 0.00 C ATOM 128 O PHE A 11 -11.972 2.379 3.313 1.00 0.00 O ATOM 129 CB PHE A 11 -13.110 5.006 1.489 1.00 0.00 C ATOM 130 CG PHE A 11 -14.604 4.835 1.393 1.00 0.00 C ATOM 131 CD1 PHE A 11 -15.201 3.666 1.876 1.00 0.00 C ATOM 132 CD2 PHE A 11 -15.393 5.845 0.834 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.587 3.504 1.800 1.00 0.00 C ATOM 134 CE2 PHE A 11 -16.781 5.684 0.756 1.00 0.00 C ATOM 135 CZ PHE A 11 -17.379 4.513 1.240 1.00 0.00 C ATOM 0 H PHE A 11 -12.052 6.676 3.025 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.548 4.348 3.478 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -12.832 6.035 1.262 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -12.609 4.372 0.758 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.590 2.887 2.308 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.932 6.748 0.463 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -17.047 2.601 2.173 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -17.391 6.463 0.323 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.450 4.389 1.181 1.00 0.00 H new ATOM 145 N ASP A 12 -10.515 3.688 2.316 1.00 0.00 N ATOM 146 CA ASP A 12 -9.510 2.592 2.250 1.00 0.00 C ATOM 147 C ASP A 12 -8.996 2.290 3.662 1.00 0.00 C ATOM 148 O ASP A 12 -8.694 1.161 3.994 1.00 0.00 O ATOM 149 CB ASP A 12 -8.342 3.027 1.363 1.00 0.00 C ATOM 150 CG ASP A 12 -7.600 1.791 0.853 1.00 0.00 C ATOM 151 OD1 ASP A 12 -8.234 0.758 0.718 1.00 0.00 O ATOM 152 OD2 ASP A 12 -6.410 1.898 0.606 1.00 0.00 O ATOM 0 H ASP A 12 -10.214 4.578 1.919 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.970 1.697 1.831 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.710 3.616 0.523 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.662 3.666 1.927 1.00 0.00 H new ATOM 157 N SER A 13 -8.896 3.292 4.496 1.00 0.00 N ATOM 158 CA SER A 13 -8.404 3.060 5.886 1.00 0.00 C ATOM 159 C SER A 13 -9.454 2.266 6.673 1.00 0.00 C ATOM 160 O SER A 13 -9.309 1.079 6.889 1.00 0.00 O ATOM 161 CB SER A 13 -8.155 4.405 6.569 1.00 0.00 C ATOM 162 OG SER A 13 -7.313 5.202 5.743 1.00 0.00 O ATOM 0 H SER A 13 -9.133 4.259 4.275 1.00 0.00 H new ATOM 0 HA SER A 13 -7.473 2.494 5.855 1.00 0.00 H new ATOM 0 HB2 SER A 13 -9.101 4.917 6.746 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.689 4.251 7.542 1.00 0.00 H new ATOM 0 HG SER A 13 -7.152 6.066 6.177 1.00 0.00 H new ATOM 168 N LEU A 14 -10.510 2.913 7.101 1.00 0.00 N ATOM 169 CA LEU A 14 -11.570 2.199 7.866 1.00 0.00 C ATOM 170 C LEU A 14 -11.819 0.826 7.236 1.00 0.00 C ATOM 171 O LEU A 14 -12.135 -0.129 7.915 1.00 0.00 O ATOM 172 CB LEU A 14 -12.865 3.018 7.823 1.00 0.00 C ATOM 173 CG LEU A 14 -13.442 2.974 6.412 1.00 0.00 C ATOM 174 CD1 LEU A 14 -14.349 1.749 6.268 1.00 0.00 C ATOM 175 CD2 LEU A 14 -14.256 4.245 6.155 1.00 0.00 C ATOM 0 H LEU A 14 -10.681 3.907 6.951 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.249 2.072 8.900 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.586 2.618 8.536 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.667 4.049 8.115 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.629 2.910 5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.761 1.718 5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.770 0.844 6.451 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.163 1.812 6.991 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.669 4.215 5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -15.069 4.309 6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.610 5.117 6.257 1.00 0.00 H new ATOM 187 N GLN A 15 -11.675 0.719 5.939 1.00 0.00 N ATOM 188 CA GLN A 15 -11.903 -0.594 5.273 1.00 0.00 C ATOM 189 C GLN A 15 -10.870 -1.604 5.772 1.00 0.00 C ATOM 190 O GLN A 15 -11.208 -2.693 6.192 1.00 0.00 O ATOM 191 CB GLN A 15 -11.765 -0.431 3.759 1.00 0.00 C ATOM 192 CG GLN A 15 -13.151 -0.256 3.136 1.00 0.00 C ATOM 193 CD GLN A 15 -13.803 -1.628 2.940 1.00 0.00 C ATOM 194 OE1 GLN A 15 -13.248 -2.489 2.287 1.00 0.00 O ATOM 195 NE2 GLN A 15 -14.967 -1.869 3.484 1.00 0.00 N ATOM 0 H GLN A 15 -11.410 1.483 5.317 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.905 -0.951 5.509 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.140 0.433 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -11.270 -1.304 3.332 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -13.774 0.365 3.779 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -13.068 0.259 2.179 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -15.433 -1.146 4.032 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -15.409 -2.780 3.360 1.00 0.00 H new ATOM 204 N ALA A 16 -9.612 -1.255 5.731 1.00 0.00 N ATOM 205 CA ALA A 16 -8.568 -2.203 6.206 1.00 0.00 C ATOM 206 C ALA A 16 -8.562 -2.249 7.730 1.00 0.00 C ATOM 207 O ALA A 16 -7.803 -2.977 8.339 1.00 0.00 O ATOM 208 CB ALA A 16 -7.196 -1.758 5.697 1.00 0.00 C ATOM 0 H ALA A 16 -9.265 -0.358 5.390 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.789 -3.198 5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.434 -2.455 6.047 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.200 -1.742 4.607 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.975 -0.759 6.074 1.00 0.00 H new ATOM 214 N SER A 17 -9.403 -1.483 8.342 1.00 0.00 N ATOM 215 CA SER A 17 -9.475 -1.473 9.834 1.00 0.00 C ATOM 216 C SER A 17 -10.354 -2.636 10.316 1.00 0.00 C ATOM 217 O SER A 17 -11.195 -2.464 11.175 1.00 0.00 O ATOM 218 CB SER A 17 -10.082 -0.152 10.305 1.00 0.00 C ATOM 219 OG SER A 17 -9.065 0.650 10.894 1.00 0.00 O ATOM 0 H SER A 17 -10.055 -0.852 7.876 1.00 0.00 H new ATOM 0 HA SER A 17 -8.471 -1.582 10.244 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.534 0.374 9.464 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.876 -0.341 11.027 1.00 0.00 H new ATOM 0 HG SER A 17 -9.451 1.499 11.195 1.00 0.00 H new ATOM 225 N ALA A 18 -10.171 -3.815 9.768 1.00 0.00 N ATOM 226 CA ALA A 18 -11.017 -4.993 10.202 1.00 0.00 C ATOM 227 C ALA A 18 -12.451 -4.551 10.476 1.00 0.00 C ATOM 228 O ALA A 18 -13.114 -5.079 11.347 1.00 0.00 O ATOM 229 CB ALA A 18 -10.438 -5.610 11.454 1.00 0.00 C ATOM 0 H ALA A 18 -9.481 -4.020 9.045 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.019 -5.728 9.398 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.052 -6.457 11.760 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.422 -5.952 11.255 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.421 -4.867 12.251 1.00 0.00 H new ATOM 235 N THR A 19 -12.947 -3.607 9.732 1.00 0.00 N ATOM 236 CA THR A 19 -14.350 -3.161 9.948 1.00 0.00 C ATOM 237 C THR A 19 -15.279 -4.049 9.116 1.00 0.00 C ATOM 238 O THR A 19 -16.430 -3.731 8.894 1.00 0.00 O ATOM 239 CB THR A 19 -14.504 -1.702 9.508 1.00 0.00 C ATOM 240 OG1 THR A 19 -15.824 -1.258 9.799 1.00 0.00 O ATOM 241 CG2 THR A 19 -14.246 -1.588 8.006 1.00 0.00 C ATOM 0 H THR A 19 -12.445 -3.125 8.986 1.00 0.00 H new ATOM 0 HA THR A 19 -14.605 -3.240 11.005 1.00 0.00 H new ATOM 0 HB THR A 19 -13.784 -1.084 10.045 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.459 -1.984 9.625 1.00 0.00 H new ATOM 0 HG21 THR A 19 -14.356 -0.549 7.696 1.00 0.00 H new ATOM 0 HG22 THR A 19 -13.234 -1.928 7.784 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.963 -2.206 7.466 1.00 0.00 H new ATOM 249 N GLU A 20 -14.775 -5.164 8.650 1.00 0.00 N ATOM 250 CA GLU A 20 -15.603 -6.081 7.826 1.00 0.00 C ATOM 251 C GLU A 20 -14.792 -7.309 7.497 1.00 0.00 C ATOM 252 O GLU A 20 -15.089 -8.414 7.903 1.00 0.00 O ATOM 253 CB GLU A 20 -15.998 -5.373 6.533 1.00 0.00 C ATOM 254 CG GLU A 20 -17.201 -6.077 5.911 1.00 0.00 C ATOM 255 CD GLU A 20 -18.429 -5.871 6.800 1.00 0.00 C ATOM 256 OE1 GLU A 20 -18.790 -4.727 7.022 1.00 0.00 O ATOM 257 OE2 GLU A 20 -18.985 -6.860 7.245 1.00 0.00 O ATOM 0 H GLU A 20 -13.817 -5.476 8.809 1.00 0.00 H new ATOM 0 HA GLU A 20 -16.501 -6.368 8.374 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -16.240 -4.330 6.737 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -15.161 -5.376 5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -17.391 -5.682 4.913 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -16.995 -7.141 5.799 1.00 0.00 H new ATOM 264 N TYR A 21 -13.778 -7.103 6.776 1.00 0.00 N ATOM 265 CA TYR A 21 -12.877 -8.189 6.372 1.00 0.00 C ATOM 266 C TYR A 21 -11.447 -7.704 6.562 1.00 0.00 C ATOM 267 O TYR A 21 -10.511 -8.325 6.116 1.00 0.00 O ATOM 268 CB TYR A 21 -13.077 -8.510 4.894 1.00 0.00 C ATOM 269 CG TYR A 21 -14.061 -7.560 4.256 1.00 0.00 C ATOM 270 CD1 TYR A 21 -13.643 -6.277 3.890 1.00 0.00 C ATOM 271 CD2 TYR A 21 -15.378 -7.961 4.023 1.00 0.00 C ATOM 272 CE1 TYR A 21 -14.541 -5.393 3.292 1.00 0.00 C ATOM 273 CE2 TYR A 21 -16.280 -7.077 3.423 1.00 0.00 C ATOM 274 CZ TYR A 21 -15.862 -5.791 3.056 1.00 0.00 C ATOM 275 OH TYR A 21 -16.750 -4.919 2.464 1.00 0.00 O ATOM 0 H TYR A 21 -13.510 -6.184 6.424 1.00 0.00 H new ATOM 0 HA TYR A 21 -13.081 -9.078 6.968 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.121 -8.450 4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -13.435 -9.534 4.787 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -12.623 -5.970 4.071 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -15.699 -8.952 4.306 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -14.217 -4.402 3.011 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -17.299 -7.386 3.242 1.00 0.00 H new ATOM 0 HH TYR A 21 -17.623 -5.354 2.372 1.00 0.00 H new ATOM 285 N ILE A 22 -11.284 -6.574 7.207 1.00 0.00 N ATOM 286 CA ILE A 22 -9.937 -6.003 7.421 1.00 0.00 C ATOM 287 C ILE A 22 -9.428 -5.405 6.126 1.00 0.00 C ATOM 288 O ILE A 22 -8.265 -5.183 5.976 1.00 0.00 O ATOM 289 CB ILE A 22 -8.960 -7.081 7.985 1.00 0.00 C ATOM 290 CG1 ILE A 22 -8.140 -7.756 6.833 1.00 0.00 C ATOM 291 CG2 ILE A 22 -9.765 -8.134 8.767 1.00 0.00 C ATOM 292 CD1 ILE A 22 -8.055 -9.281 7.036 1.00 0.00 C ATOM 0 H ILE A 22 -12.047 -6.021 7.597 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.997 -5.208 8.165 1.00 0.00 H new ATOM 0 HB ILE A 22 -8.248 -6.598 8.655 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.608 -7.539 5.873 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -7.136 -7.333 6.801 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.087 -8.890 9.163 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -10.292 -7.652 9.590 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.487 -8.607 8.102 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.481 -9.725 6.223 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.564 -9.495 7.986 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.060 -9.704 7.043 1.00 0.00 H new ATOM 304 N GLY A 23 -10.308 -5.129 5.179 1.00 0.00 N ATOM 305 CA GLY A 23 -9.841 -4.537 3.882 1.00 0.00 C ATOM 306 C GLY A 23 -8.602 -5.298 3.450 1.00 0.00 C ATOM 307 O GLY A 23 -7.714 -4.772 2.810 1.00 0.00 O ATOM 0 H GLY A 23 -11.313 -5.287 5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.621 -4.613 3.124 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -9.616 -3.477 4.004 1.00 0.00 H new ATOM 311 N TYR A 24 -8.549 -6.540 3.834 1.00 0.00 N ATOM 312 CA TYR A 24 -7.393 -7.409 3.520 1.00 0.00 C ATOM 313 C TYR A 24 -6.099 -6.605 3.472 1.00 0.00 C ATOM 314 O TYR A 24 -5.227 -6.848 2.662 1.00 0.00 O ATOM 315 CB TYR A 24 -7.617 -8.144 2.215 1.00 0.00 C ATOM 316 CG TYR A 24 -7.356 -9.591 2.484 1.00 0.00 C ATOM 317 CD1 TYR A 24 -8.303 -10.353 3.178 1.00 0.00 C ATOM 318 CD2 TYR A 24 -6.151 -10.160 2.087 1.00 0.00 C ATOM 319 CE1 TYR A 24 -8.038 -11.691 3.469 1.00 0.00 C ATOM 320 CE2 TYR A 24 -5.884 -11.498 2.371 1.00 0.00 C ATOM 321 CZ TYR A 24 -6.827 -12.268 3.065 1.00 0.00 C ATOM 322 OH TYR A 24 -6.562 -13.590 3.353 1.00 0.00 O ATOM 0 H TYR A 24 -9.285 -7.000 4.370 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.299 -8.146 4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.636 -7.995 1.857 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.949 -7.768 1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.236 -9.906 3.487 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.421 -9.565 1.558 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -8.766 -12.282 4.005 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.951 -11.941 2.056 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.680 -13.831 3.001 1.00 0.00 H new ATOM 332 N ALA A 25 -5.962 -5.676 4.364 1.00 0.00 N ATOM 333 CA ALA A 25 -4.728 -4.868 4.433 1.00 0.00 C ATOM 334 C ALA A 25 -4.146 -5.020 5.843 1.00 0.00 C ATOM 335 O ALA A 25 -3.108 -4.489 6.164 1.00 0.00 O ATOM 336 CB ALA A 25 -5.055 -3.398 4.159 1.00 0.00 C ATOM 0 H ALA A 25 -6.668 -5.439 5.061 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.008 -5.205 3.687 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.141 -2.806 4.211 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.493 -3.302 3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.764 -3.038 4.905 1.00 0.00 H new ATOM 342 N TRP A 26 -4.829 -5.744 6.695 1.00 0.00 N ATOM 343 CA TRP A 26 -4.342 -5.934 8.075 1.00 0.00 C ATOM 344 C TRP A 26 -3.032 -6.728 8.076 1.00 0.00 C ATOM 345 O TRP A 26 -2.221 -6.604 8.972 1.00 0.00 O ATOM 346 CB TRP A 26 -5.423 -6.692 8.871 1.00 0.00 C ATOM 347 CG TRP A 26 -5.195 -8.190 8.810 1.00 0.00 C ATOM 348 CD1 TRP A 26 -4.934 -8.962 9.884 1.00 0.00 C ATOM 349 CD2 TRP A 26 -5.194 -9.098 7.649 1.00 0.00 C ATOM 350 NE1 TRP A 26 -4.797 -10.271 9.479 1.00 0.00 N ATOM 351 CE2 TRP A 26 -4.943 -10.409 8.115 1.00 0.00 C ATOM 352 CE3 TRP A 26 -5.391 -8.922 6.254 1.00 0.00 C ATOM 353 CZ2 TRP A 26 -4.887 -11.499 7.250 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -5.331 -10.025 5.384 1.00 0.00 C ATOM 355 CH2 TRP A 26 -5.082 -11.309 5.884 1.00 0.00 C ATOM 0 H TRP A 26 -5.710 -6.211 6.481 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.148 -4.965 8.535 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -5.413 -6.361 9.910 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -6.408 -6.454 8.470 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.846 -8.610 10.901 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.610 -11.047 10.114 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -5.588 -7.936 5.859 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.693 -12.488 7.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -5.478 -9.881 4.324 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -5.041 -12.152 5.210 1.00 0.00 H new ATOM 366 N ALA A 27 -2.826 -7.550 7.095 1.00 0.00 N ATOM 367 CA ALA A 27 -1.586 -8.353 7.061 1.00 0.00 C ATOM 368 C ALA A 27 -0.973 -8.293 5.665 1.00 0.00 C ATOM 369 O ALA A 27 0.116 -7.795 5.474 1.00 0.00 O ATOM 370 CB ALA A 27 -1.913 -9.806 7.412 1.00 0.00 C ATOM 0 H ALA A 27 -3.465 -7.700 6.314 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.875 -7.953 7.784 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.000 -10.401 7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.348 -9.850 8.410 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.624 -10.204 6.688 1.00 0.00 H new ATOM 376 N MET A 28 -1.660 -8.811 4.690 1.00 0.00 N ATOM 377 CA MET A 28 -1.130 -8.801 3.319 1.00 0.00 C ATOM 378 C MET A 28 -0.588 -7.406 2.967 1.00 0.00 C ATOM 379 O MET A 28 0.227 -7.258 2.079 1.00 0.00 O ATOM 380 CB MET A 28 -2.245 -9.178 2.340 1.00 0.00 C ATOM 381 CG MET A 28 -1.926 -10.529 1.696 1.00 0.00 C ATOM 382 SD MET A 28 -1.649 -10.301 -0.079 1.00 0.00 S ATOM 383 CE MET A 28 -0.956 -11.939 -0.414 1.00 0.00 C ATOM 0 H MET A 28 -2.577 -9.245 4.794 1.00 0.00 H new ATOM 0 HA MET A 28 -0.317 -9.523 3.248 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.200 -9.229 2.863 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.343 -8.411 1.572 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.041 -10.965 2.160 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.748 -11.225 1.860 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.708 -12.020 -1.472 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.054 -12.081 0.182 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.688 -12.704 -0.153 1.00 0.00 H new ATOM 393 N VAL A 29 -1.042 -6.379 3.645 1.00 0.00 N ATOM 394 CA VAL A 29 -0.553 -5.002 3.324 1.00 0.00 C ATOM 395 C VAL A 29 0.942 -4.875 3.674 1.00 0.00 C ATOM 396 O VAL A 29 1.721 -4.327 2.920 1.00 0.00 O ATOM 397 CB VAL A 29 -1.378 -3.975 4.120 1.00 0.00 C ATOM 398 CG1 VAL A 29 -0.761 -3.754 5.510 1.00 0.00 C ATOM 399 CG2 VAL A 29 -1.402 -2.646 3.360 1.00 0.00 C ATOM 0 H VAL A 29 -1.725 -6.434 4.401 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.673 -4.812 2.257 1.00 0.00 H new ATOM 0 HB VAL A 29 -2.393 -4.354 4.240 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.356 -3.025 6.060 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.747 -4.697 6.056 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.258 -3.383 5.401 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -1.986 -1.916 3.921 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.383 -2.279 3.237 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.854 -2.796 2.380 1.00 0.00 H new ATOM 409 N VAL A 30 1.342 -5.370 4.812 1.00 0.00 N ATOM 410 CA VAL A 30 2.777 -5.271 5.204 1.00 0.00 C ATOM 411 C VAL A 30 3.597 -6.288 4.405 1.00 0.00 C ATOM 412 O VAL A 30 4.656 -5.981 3.893 1.00 0.00 O ATOM 413 CB VAL A 30 2.920 -5.564 6.698 1.00 0.00 C ATOM 414 CG1 VAL A 30 4.177 -4.877 7.234 1.00 0.00 C ATOM 415 CG2 VAL A 30 1.693 -5.031 7.442 1.00 0.00 C ATOM 0 H VAL A 30 0.738 -5.839 5.488 1.00 0.00 H new ATOM 0 HA VAL A 30 3.141 -4.265 4.994 1.00 0.00 H new ATOM 0 HB VAL A 30 3.000 -6.640 6.851 1.00 0.00 H new ATOM 0 HG11 VAL A 30 4.280 -5.085 8.299 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.052 -5.254 6.704 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.097 -3.801 7.081 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.794 -5.240 8.507 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.614 -3.955 7.289 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.796 -5.519 7.061 1.00 0.00 H new ATOM 425 N VAL A 31 3.115 -7.496 4.294 1.00 0.00 N ATOM 426 CA VAL A 31 3.867 -8.531 3.529 1.00 0.00 C ATOM 427 C VAL A 31 4.294 -7.951 2.176 1.00 0.00 C ATOM 428 O VAL A 31 5.461 -7.978 1.812 1.00 0.00 O ATOM 429 CB VAL A 31 2.967 -9.755 3.311 1.00 0.00 C ATOM 430 CG1 VAL A 31 3.551 -10.639 2.205 1.00 0.00 C ATOM 431 CG2 VAL A 31 2.885 -10.559 4.612 1.00 0.00 C ATOM 0 H VAL A 31 2.234 -7.811 4.700 1.00 0.00 H new ATOM 0 HA VAL A 31 4.754 -8.831 4.087 1.00 0.00 H new ATOM 0 HB VAL A 31 1.971 -9.423 3.018 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.908 -11.506 2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.613 -10.069 1.278 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.548 -10.972 2.494 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.247 -11.430 4.462 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.884 -10.887 4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.466 -9.934 5.400 1.00 0.00 H new ATOM 441 N ILE A 32 3.367 -7.430 1.423 1.00 0.00 N ATOM 442 CA ILE A 32 3.731 -6.861 0.112 1.00 0.00 C ATOM 443 C ILE A 32 4.698 -5.730 0.299 1.00 0.00 C ATOM 444 O ILE A 32 5.718 -5.710 -0.300 1.00 0.00 O ATOM 445 CB ILE A 32 2.504 -6.355 -0.586 1.00 0.00 C ATOM 446 CG1 ILE A 32 2.911 -5.624 -1.870 1.00 0.00 C ATOM 447 CG2 ILE A 32 1.736 -5.402 0.326 1.00 0.00 C ATOM 448 CD1 ILE A 32 2.257 -6.302 -3.075 1.00 0.00 C ATOM 0 H ILE A 32 2.377 -7.377 1.664 1.00 0.00 H new ATOM 0 HA ILE A 32 4.195 -7.640 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 32 1.862 -7.200 -0.835 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.606 -4.579 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.996 -5.634 -1.978 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.847 -5.041 -0.191 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.439 -5.927 1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.372 -4.557 0.587 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.547 -5.781 -3.987 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.584 -7.340 -3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.173 -6.268 -2.967 1.00 0.00 H new ATOM 460 N VAL A 33 4.399 -4.780 1.139 1.00 0.00 N ATOM 461 CA VAL A 33 5.360 -3.662 1.331 1.00 0.00 C ATOM 462 C VAL A 33 6.750 -4.242 1.483 1.00 0.00 C ATOM 463 O VAL A 33 7.736 -3.605 1.182 1.00 0.00 O ATOM 464 CB VAL A 33 4.986 -2.853 2.573 1.00 0.00 C ATOM 465 CG1 VAL A 33 5.987 -1.714 2.762 1.00 0.00 C ATOM 466 CG2 VAL A 33 3.581 -2.273 2.400 1.00 0.00 C ATOM 0 H VAL A 33 3.544 -4.729 1.693 1.00 0.00 H new ATOM 0 HA VAL A 33 5.330 -2.996 0.469 1.00 0.00 H new ATOM 0 HB VAL A 33 5.006 -3.503 3.448 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.720 -1.138 3.648 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.988 -2.126 2.886 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.968 -1.064 1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.314 -1.696 3.285 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.560 -1.624 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.866 -3.085 2.267 1.00 0.00 H new ATOM 476 N GLY A 34 6.843 -5.468 1.897 1.00 0.00 N ATOM 477 CA GLY A 34 8.178 -6.088 1.993 1.00 0.00 C ATOM 478 C GLY A 34 8.657 -6.276 0.564 1.00 0.00 C ATOM 479 O GLY A 34 9.728 -5.839 0.180 1.00 0.00 O ATOM 0 H GLY A 34 6.059 -6.060 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.864 -5.453 2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.128 -7.043 2.516 1.00 0.00 H new ATOM 483 N ALA A 35 7.842 -6.905 -0.239 1.00 0.00 N ATOM 484 CA ALA A 35 8.200 -7.116 -1.666 1.00 0.00 C ATOM 485 C ALA A 35 8.357 -5.753 -2.382 1.00 0.00 C ATOM 486 O ALA A 35 9.356 -5.506 -3.017 1.00 0.00 O ATOM 487 CB ALA A 35 7.100 -7.929 -2.350 1.00 0.00 C ATOM 0 H ALA A 35 6.936 -7.284 0.038 1.00 0.00 H new ATOM 0 HA ALA A 35 9.145 -7.656 -1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.360 -8.085 -3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.999 -8.894 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 35 6.156 -7.388 -2.288 1.00 0.00 H new ATOM 493 N THR A 36 7.376 -4.863 -2.295 1.00 0.00 N ATOM 494 CA THR A 36 7.509 -3.547 -2.988 1.00 0.00 C ATOM 495 C THR A 36 8.791 -2.848 -2.529 1.00 0.00 C ATOM 496 O THR A 36 9.673 -2.586 -3.311 1.00 0.00 O ATOM 497 CB THR A 36 6.301 -2.669 -2.650 1.00 0.00 C ATOM 498 OG1 THR A 36 5.165 -3.494 -2.430 1.00 0.00 O ATOM 499 CG2 THR A 36 6.023 -1.712 -3.810 1.00 0.00 C ATOM 0 H THR A 36 6.507 -4.999 -1.779 1.00 0.00 H new ATOM 0 HA THR A 36 7.553 -3.710 -4.065 1.00 0.00 H new ATOM 0 HB THR A 36 6.511 -2.092 -1.749 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.391 -2.934 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.163 -1.088 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.895 -1.080 -3.977 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.813 -2.286 -4.713 1.00 0.00 H new ATOM 507 N ILE A 37 8.889 -2.538 -1.267 1.00 0.00 N ATOM 508 CA ILE A 37 10.116 -1.845 -0.749 1.00 0.00 C ATOM 509 C ILE A 37 11.370 -2.637 -1.133 1.00 0.00 C ATOM 510 O ILE A 37 12.468 -2.118 -1.136 1.00 0.00 O ATOM 511 CB ILE A 37 10.037 -1.753 0.769 1.00 0.00 C ATOM 512 CG1 ILE A 37 8.866 -0.852 1.169 1.00 0.00 C ATOM 513 CG2 ILE A 37 11.341 -1.167 1.315 1.00 0.00 C ATOM 514 CD1 ILE A 37 8.672 -0.909 2.685 1.00 0.00 C ATOM 0 H ILE A 37 8.175 -2.732 -0.565 1.00 0.00 H new ATOM 0 HA ILE A 37 10.171 -0.847 -1.185 1.00 0.00 H new ATOM 0 HB ILE A 37 9.885 -2.750 1.183 1.00 0.00 H new ATOM 0 HG12 ILE A 37 9.059 0.174 0.855 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.956 -1.174 0.663 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.284 -1.101 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.175 -1.810 1.034 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.495 -0.171 0.899 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.838 -0.267 2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 37 8.460 -1.935 2.986 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.580 -0.566 3.181 1.00 0.00 H new ATOM 526 N GLY A 38 11.213 -3.884 -1.459 1.00 0.00 N ATOM 527 CA GLY A 38 12.390 -4.715 -1.848 1.00 0.00 C ATOM 528 C GLY A 38 12.807 -4.318 -3.247 1.00 0.00 C ATOM 529 O GLY A 38 13.915 -3.875 -3.478 1.00 0.00 O ATOM 0 H GLY A 38 10.317 -4.371 -1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.212 -4.561 -1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 38 12.136 -5.774 -1.813 1.00 0.00 H new ATOM 533 N ILE A 39 11.916 -4.441 -4.182 1.00 0.00 N ATOM 534 CA ILE A 39 12.235 -4.040 -5.561 1.00 0.00 C ATOM 535 C ILE A 39 12.322 -2.512 -5.603 1.00 0.00 C ATOM 536 O ILE A 39 12.695 -1.928 -6.598 1.00 0.00 O ATOM 537 CB ILE A 39 11.128 -4.532 -6.506 1.00 0.00 C ATOM 538 CG1 ILE A 39 11.640 -4.507 -7.946 1.00 0.00 C ATOM 539 CG2 ILE A 39 9.897 -3.627 -6.387 1.00 0.00 C ATOM 540 CD1 ILE A 39 12.734 -5.563 -8.115 1.00 0.00 C ATOM 0 H ILE A 39 10.974 -4.806 -4.043 1.00 0.00 H new ATOM 0 HA ILE A 39 13.182 -4.476 -5.878 1.00 0.00 H new ATOM 0 HB ILE A 39 10.851 -5.550 -6.232 1.00 0.00 H new ATOM 0 HG12 ILE A 39 10.821 -4.702 -8.638 1.00 0.00 H new ATOM 0 HG13 ILE A 39 12.033 -3.519 -8.187 1.00 0.00 H new ATOM 0 HG21 ILE A 39 9.117 -3.983 -7.060 1.00 0.00 H new ATOM 0 HG22 ILE A 39 9.528 -3.647 -5.362 1.00 0.00 H new ATOM 0 HG23 ILE A 39 10.169 -2.606 -6.654 1.00 0.00 H new ATOM 0 HD11 ILE A 39 13.100 -5.546 -9.142 1.00 0.00 H new ATOM 0 HD12 ILE A 39 13.556 -5.347 -7.433 1.00 0.00 H new ATOM 0 HD13 ILE A 39 12.326 -6.549 -7.891 1.00 0.00 H new ATOM 552 N LYS A 40 11.976 -1.856 -4.515 1.00 0.00 N ATOM 553 CA LYS A 40 12.042 -0.368 -4.499 1.00 0.00 C ATOM 554 C LYS A 40 13.493 0.074 -4.287 1.00 0.00 C ATOM 555 O LYS A 40 14.134 0.587 -5.183 1.00 0.00 O ATOM 556 CB LYS A 40 11.168 0.171 -3.362 1.00 0.00 C ATOM 557 CG LYS A 40 10.528 1.493 -3.791 1.00 0.00 C ATOM 558 CD LYS A 40 11.491 2.644 -3.496 1.00 0.00 C ATOM 559 CE LYS A 40 10.692 3.892 -3.120 1.00 0.00 C ATOM 560 NZ LYS A 40 9.954 4.389 -4.315 1.00 0.00 N ATOM 0 H LYS A 40 11.655 -2.288 -3.649 1.00 0.00 H new ATOM 0 HA LYS A 40 11.679 0.024 -5.449 1.00 0.00 H new ATOM 0 HB2 LYS A 40 10.395 -0.554 -3.109 1.00 0.00 H new ATOM 0 HB3 LYS A 40 11.770 0.321 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 40 10.291 1.466 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.589 1.645 -3.259 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.163 2.371 -2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.112 2.846 -4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.992 3.660 -2.317 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.362 4.666 -2.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.521 5.309 -4.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.615 4.497 -5.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.211 3.709 -4.572 1.00 0.00 H new ATOM 574 N LEU A 41 14.016 -0.124 -3.109 1.00 0.00 N ATOM 575 CA LEU A 41 15.424 0.280 -2.838 1.00 0.00 C ATOM 576 C LEU A 41 16.374 -0.590 -3.665 1.00 0.00 C ATOM 577 O LEU A 41 17.494 -0.212 -3.946 1.00 0.00 O ATOM 578 CB LEU A 41 15.725 0.090 -1.349 1.00 0.00 C ATOM 579 CG LEU A 41 17.017 0.823 -0.986 1.00 0.00 C ATOM 580 CD1 LEU A 41 16.748 2.325 -0.912 1.00 0.00 C ATOM 581 CD2 LEU A 41 17.516 0.329 0.375 1.00 0.00 C ATOM 0 H LEU A 41 13.528 -0.549 -2.321 1.00 0.00 H new ATOM 0 HA LEU A 41 15.563 1.326 -3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 41 14.898 0.472 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 41 15.821 -0.971 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 41 17.773 0.626 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 41 17.669 2.847 -0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 41 16.390 2.679 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 41 15.993 2.522 -0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 41 18.437 0.850 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 41 16.759 0.528 1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 41 17.707 -0.743 0.325 1.00 0.00 H new ATOM 593 N PHE A 42 15.937 -1.756 -4.053 1.00 0.00 N ATOM 594 CA PHE A 42 16.815 -2.654 -4.857 1.00 0.00 C ATOM 595 C PHE A 42 16.803 -2.221 -6.328 1.00 0.00 C ATOM 596 O PHE A 42 17.838 -2.064 -6.946 1.00 0.00 O ATOM 597 CB PHE A 42 16.304 -4.092 -4.747 1.00 0.00 C ATOM 598 CG PHE A 42 17.258 -5.021 -5.458 1.00 0.00 C ATOM 599 CD1 PHE A 42 18.541 -5.236 -4.940 1.00 0.00 C ATOM 600 CD2 PHE A 42 16.860 -5.667 -6.633 1.00 0.00 C ATOM 601 CE1 PHE A 42 19.426 -6.098 -5.599 1.00 0.00 C ATOM 602 CE2 PHE A 42 17.745 -6.529 -7.292 1.00 0.00 C ATOM 603 CZ PHE A 42 19.028 -6.744 -6.775 1.00 0.00 C ATOM 0 H PHE A 42 15.009 -2.127 -3.848 1.00 0.00 H new ATOM 0 HA PHE A 42 17.834 -2.593 -4.476 1.00 0.00 H new ATOM 0 HB2 PHE A 42 16.214 -4.378 -3.699 1.00 0.00 H new ATOM 0 HB3 PHE A 42 15.309 -4.170 -5.185 1.00 0.00 H new ATOM 0 HD1 PHE A 42 18.848 -4.737 -4.033 1.00 0.00 H new ATOM 0 HD2 PHE A 42 15.870 -5.501 -7.032 1.00 0.00 H new ATOM 0 HE1 PHE A 42 20.416 -6.264 -5.200 1.00 0.00 H new ATOM 0 HE2 PHE A 42 17.438 -7.028 -8.199 1.00 0.00 H new ATOM 0 HZ PHE A 42 19.711 -7.408 -7.284 1.00 0.00 H new ATOM 613 N LYS A 43 15.642 -2.037 -6.896 1.00 0.00 N ATOM 614 CA LYS A 43 15.569 -1.628 -8.329 1.00 0.00 C ATOM 615 C LYS A 43 15.978 -0.159 -8.479 1.00 0.00 C ATOM 616 O LYS A 43 16.169 0.330 -9.575 1.00 0.00 O ATOM 617 CB LYS A 43 14.138 -1.814 -8.839 1.00 0.00 C ATOM 618 CG LYS A 43 14.166 -2.137 -10.333 1.00 0.00 C ATOM 619 CD LYS A 43 13.768 -3.599 -10.543 1.00 0.00 C ATOM 620 CE LYS A 43 14.392 -4.118 -11.837 1.00 0.00 C ATOM 621 NZ LYS A 43 14.361 -5.608 -11.840 1.00 0.00 N ATOM 0 H LYS A 43 14.742 -2.152 -6.431 1.00 0.00 H new ATOM 0 HA LYS A 43 16.251 -2.248 -8.912 1.00 0.00 H new ATOM 0 HB2 LYS A 43 13.647 -2.619 -8.291 1.00 0.00 H new ATOM 0 HB3 LYS A 43 13.557 -0.908 -8.663 1.00 0.00 H new ATOM 0 HG2 LYS A 43 13.482 -1.481 -10.871 1.00 0.00 H new ATOM 0 HG3 LYS A 43 15.163 -1.958 -10.737 1.00 0.00 H new ATOM 0 HD2 LYS A 43 14.102 -4.202 -9.699 1.00 0.00 H new ATOM 0 HD3 LYS A 43 12.683 -3.688 -10.589 1.00 0.00 H new ATOM 0 HE2 LYS A 43 13.847 -3.730 -12.697 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.419 -3.765 -11.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 14.786 -5.962 -12.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 14.900 -5.968 -11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 13.376 -5.935 -11.775 1.00 0.00 H new ATOM 635 N LYS A 44 16.120 0.549 -7.391 1.00 0.00 N ATOM 636 CA LYS A 44 16.523 1.980 -7.490 1.00 0.00 C ATOM 637 C LYS A 44 17.962 2.057 -7.992 1.00 0.00 C ATOM 638 O LYS A 44 18.379 3.039 -8.575 1.00 0.00 O ATOM 639 CB LYS A 44 16.427 2.641 -6.113 1.00 0.00 C ATOM 640 CG LYS A 44 16.918 4.088 -6.208 1.00 0.00 C ATOM 641 CD LYS A 44 16.154 4.955 -5.204 1.00 0.00 C ATOM 642 CE LYS A 44 15.574 6.175 -5.922 1.00 0.00 C ATOM 643 NZ LYS A 44 14.547 6.820 -5.055 1.00 0.00 N ATOM 0 H LYS A 44 15.975 0.200 -6.443 1.00 0.00 H new ATOM 0 HA LYS A 44 15.860 2.499 -8.182 1.00 0.00 H new ATOM 0 HB2 LYS A 44 15.397 2.618 -5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.027 2.089 -5.390 1.00 0.00 H new ATOM 0 HG2 LYS A 44 17.988 4.134 -6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 44 16.770 4.468 -7.219 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.354 4.377 -4.743 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.820 5.274 -4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.368 6.885 -6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.128 5.874 -6.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.152 7.649 -5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.785 6.141 -4.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.986 7.120 -4.161 1.00 0.00 H new ATOM 657 N PHE A 45 18.725 1.023 -7.773 1.00 0.00 N ATOM 658 CA PHE A 45 20.140 1.025 -8.238 1.00 0.00 C ATOM 659 C PHE A 45 20.212 0.398 -9.631 1.00 0.00 C ATOM 660 O PHE A 45 20.850 0.916 -10.524 1.00 0.00 O ATOM 661 CB PHE A 45 20.995 0.208 -7.266 1.00 0.00 C ATOM 662 CG PHE A 45 22.366 0.831 -7.152 1.00 0.00 C ATOM 663 CD1 PHE A 45 23.101 1.127 -8.307 1.00 0.00 C ATOM 664 CD2 PHE A 45 22.904 1.110 -5.889 1.00 0.00 C ATOM 665 CE1 PHE A 45 24.373 1.703 -8.198 1.00 0.00 C ATOM 666 CE2 PHE A 45 24.175 1.686 -5.782 1.00 0.00 C ATOM 667 CZ PHE A 45 24.910 1.982 -6.936 1.00 0.00 C ATOM 0 H PHE A 45 18.429 0.174 -7.291 1.00 0.00 H new ATOM 0 HA PHE A 45 20.513 2.048 -8.277 1.00 0.00 H new ATOM 0 HB2 PHE A 45 20.518 0.173 -6.287 1.00 0.00 H new ATOM 0 HB3 PHE A 45 21.080 -0.821 -7.616 1.00 0.00 H new ATOM 0 HD1 PHE A 45 22.687 0.911 -9.281 1.00 0.00 H new ATOM 0 HD2 PHE A 45 22.338 0.881 -4.998 1.00 0.00 H new ATOM 0 HE1 PHE A 45 24.940 1.932 -9.088 1.00 0.00 H new ATOM 0 HE2 PHE A 45 24.589 1.902 -4.808 1.00 0.00 H new ATOM 0 HZ PHE A 45 25.891 2.426 -6.853 1.00 0.00 H new ATOM 677 N THR A 46 19.561 -0.715 -9.819 1.00 0.00 N ATOM 678 CA THR A 46 19.585 -1.376 -11.124 1.00 0.00 C ATOM 679 C THR A 46 18.842 -0.515 -12.139 1.00 0.00 C ATOM 680 O THR A 46 18.980 -0.683 -13.334 1.00 0.00 O ATOM 681 CB THR A 46 18.905 -2.744 -11.016 1.00 0.00 C ATOM 682 OG1 THR A 46 19.126 -3.279 -9.718 1.00 0.00 O ATOM 683 CG2 THR A 46 19.488 -3.690 -12.066 1.00 0.00 C ATOM 0 H THR A 46 19.009 -1.191 -9.105 1.00 0.00 H new ATOM 0 HA THR A 46 20.617 -1.510 -11.447 1.00 0.00 H new ATOM 0 HB THR A 46 17.834 -2.633 -11.186 1.00 0.00 H new ATOM 0 HG1 THR A 46 18.690 -4.154 -9.646 1.00 0.00 H new ATOM 0 HG21 THR A 46 19.003 -4.663 -11.988 1.00 0.00 H new ATOM 0 HG22 THR A 46 19.318 -3.279 -13.061 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.559 -3.804 -11.899 1.00 0.00 H new ATOM 691 N SER A 47 18.046 0.403 -11.669 1.00 0.00 N ATOM 692 CA SER A 47 17.279 1.276 -12.603 1.00 0.00 C ATOM 693 C SER A 47 17.830 2.705 -12.558 1.00 0.00 C ATOM 694 O SER A 47 18.283 3.236 -13.552 1.00 0.00 O ATOM 695 CB SER A 47 15.808 1.287 -12.192 1.00 0.00 C ATOM 696 OG SER A 47 15.382 -0.045 -11.935 1.00 0.00 O ATOM 0 H SER A 47 17.892 0.588 -10.678 1.00 0.00 H new ATOM 0 HA SER A 47 17.377 0.888 -13.617 1.00 0.00 H new ATOM 0 HB2 SER A 47 15.672 1.903 -11.303 1.00 0.00 H new ATOM 0 HB3 SER A 47 15.201 1.729 -12.982 1.00 0.00 H new ATOM 0 HG SER A 47 15.815 -0.376 -11.121 1.00 0.00 H new ATOM 702 N LYS A 48 17.789 3.334 -11.415 1.00 0.00 N ATOM 703 CA LYS A 48 18.303 4.730 -11.315 1.00 0.00 C ATOM 704 C LYS A 48 19.831 4.717 -11.223 1.00 0.00 C ATOM 705 O LYS A 48 20.473 5.746 -11.285 1.00 0.00 O ATOM 706 CB LYS A 48 17.721 5.398 -10.068 1.00 0.00 C ATOM 707 CG LYS A 48 16.635 6.393 -10.482 1.00 0.00 C ATOM 708 CD LYS A 48 17.289 7.666 -11.024 1.00 0.00 C ATOM 709 CE LYS A 48 16.863 7.880 -12.477 1.00 0.00 C ATOM 710 NZ LYS A 48 15.700 8.811 -12.521 1.00 0.00 N ATOM 0 H LYS A 48 17.422 2.942 -10.547 1.00 0.00 H new ATOM 0 HA LYS A 48 18.003 5.288 -12.202 1.00 0.00 H new ATOM 0 HB2 LYS A 48 17.303 4.645 -9.400 1.00 0.00 H new ATOM 0 HB3 LYS A 48 18.508 5.912 -9.516 1.00 0.00 H new ATOM 0 HG2 LYS A 48 15.992 5.950 -11.242 1.00 0.00 H new ATOM 0 HG3 LYS A 48 16.001 6.632 -9.628 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.997 8.524 -10.418 1.00 0.00 H new ATOM 0 HD3 LYS A 48 18.374 7.585 -10.960 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.692 8.289 -13.054 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.597 6.927 -12.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.410 8.957 -13.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 14.908 8.403 -11.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.970 9.723 -12.101 1.00 0.00 H new ATOM 724 N ALA A 49 20.419 3.562 -11.077 1.00 0.00 N ATOM 725 CA ALA A 49 21.905 3.492 -10.982 1.00 0.00 C ATOM 726 C ALA A 49 22.405 4.569 -10.016 1.00 0.00 C ATOM 727 O ALA A 49 23.373 5.254 -10.281 1.00 0.00 O ATOM 728 CB ALA A 49 22.516 3.724 -12.367 1.00 0.00 C ATOM 0 H ALA A 49 19.936 2.665 -11.019 1.00 0.00 H new ATOM 0 HA ALA A 49 22.201 2.509 -10.615 1.00 0.00 H new ATOM 0 HB1 ALA A 49 23.603 3.673 -12.298 1.00 0.00 H new ATOM 0 HB2 ALA A 49 22.159 2.957 -13.055 1.00 0.00 H new ATOM 0 HB3 ALA A 49 22.221 4.707 -12.735 1.00 0.00 H new ATOM 734 N SER A 50 21.752 4.722 -8.897 1.00 0.00 N ATOM 735 CA SER A 50 22.189 5.753 -7.914 1.00 0.00 C ATOM 736 C SER A 50 22.689 5.063 -6.644 1.00 0.00 C ATOM 737 O SER A 50 21.875 4.813 -5.771 1.00 0.00 O ATOM 738 CB SER A 50 21.010 6.661 -7.569 1.00 0.00 C ATOM 739 OG SER A 50 20.856 7.641 -8.590 1.00 0.00 O ATOM 740 OXT SER A 50 23.877 4.796 -6.567 1.00 0.00 O ATOM 0 H SER A 50 20.935 4.178 -8.621 1.00 0.00 H new ATOM 0 HA SER A 50 22.992 6.350 -8.346 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.098 6.072 -7.474 1.00 0.00 H new ATOM 0 HB3 SER A 50 21.178 7.145 -6.607 1.00 0.00 H new ATOM 0 HG SER A 50 20.702 7.196 -9.450 1.00 0.00 H new TER 746 SER A 50