USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 270 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 ASP N :NH3+ -160:sc= 0.949 (180deg=0.325) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.503 X(o=-0.5,f=-0.31) USER MOD Single : A 14 HIS : no HD1:sc= -0.0444 X(o=-0.044,f=0) USER MOD Single : A 15 GLN : amide:sc= -6.8! C(o=-6.8!,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -72:sc= -1.89! USER MOD Single : A 27 ASN : amide:sc= -2 K(o=-2,f=-4.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.735 -4.423 -0.898 1.00 0.00 N ATOM 2 CA ASP A 1 -10.581 -4.114 -1.724 1.00 0.00 C ATOM 3 C ASP A 1 -11.055 -3.661 -3.106 1.00 0.00 C ATOM 4 O ASP A 1 -10.336 -2.957 -3.815 1.00 0.00 O ATOM 5 CB ASP A 1 -9.692 -5.346 -1.911 1.00 0.00 C ATOM 6 CG ASP A 1 -8.239 -5.166 -1.467 1.00 0.00 C ATOM 7 OD1 ASP A 1 -8.018 -5.156 -0.237 1.00 0.00 O ATOM 8 OD2 ASP A 1 -7.380 -5.047 -2.367 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.460 -4.400 0.105 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.482 -3.720 -1.069 1.00 0.00 H new ATOM 0 H3 ASP A 1 -12.090 -5.371 -1.138 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.011 -3.329 -1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.126 -6.177 -1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -9.703 -5.627 -2.964 1.00 0.00 H new ATOM 12 N ALA A 2 -12.265 -4.082 -3.450 1.00 0.00 N ATOM 13 CA ALA A 2 -12.844 -3.728 -4.733 1.00 0.00 C ATOM 14 C ALA A 2 -14.048 -4.630 -5.011 1.00 0.00 C ATOM 15 O ALA A 2 -13.892 -5.742 -5.513 1.00 0.00 O ATOM 16 CB ALA A 2 -11.774 -3.831 -5.822 1.00 0.00 C ATOM 0 H ALA A 2 -12.859 -4.665 -2.861 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.200 -2.698 -4.722 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.209 -3.565 -6.786 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -10.955 -3.149 -5.593 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.395 -4.852 -5.864 1.00 0.00 H new ATOM 22 N GLU A 3 -15.221 -4.118 -4.672 1.00 0.00 N ATOM 23 CA GLU A 3 -16.452 -4.864 -4.879 1.00 0.00 C ATOM 24 C GLU A 3 -17.508 -3.974 -5.538 1.00 0.00 C ATOM 25 O GLU A 3 -18.656 -4.383 -5.698 1.00 0.00 O ATOM 26 CB GLU A 3 -16.969 -5.443 -3.562 1.00 0.00 C ATOM 27 CG GLU A 3 -16.974 -6.974 -3.601 1.00 0.00 C ATOM 28 CD GLU A 3 -15.835 -7.548 -2.755 1.00 0.00 C ATOM 29 OE1 GLU A 3 -14.706 -7.029 -2.897 1.00 0.00 O ATOM 30 OE2 GLU A 3 -16.119 -8.491 -1.986 1.00 0.00 O ATOM 0 H GLU A 3 -15.346 -3.196 -4.255 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.240 -5.699 -5.547 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -16.343 -5.099 -2.739 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.978 -5.077 -3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.929 -7.348 -3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.874 -7.315 -4.631 1.00 0.00 H new ATOM 35 N PHE A 4 -17.080 -2.773 -5.902 1.00 0.00 N ATOM 36 CA PHE A 4 -17.975 -1.823 -6.540 1.00 0.00 C ATOM 37 C PHE A 4 -19.068 -1.364 -5.572 1.00 0.00 C ATOM 38 O PHE A 4 -19.651 -0.296 -5.751 1.00 0.00 O ATOM 39 CB PHE A 4 -18.626 -2.544 -7.722 1.00 0.00 C ATOM 40 CG PHE A 4 -18.025 -2.179 -9.081 1.00 0.00 C ATOM 41 CD1 PHE A 4 -16.699 -2.369 -9.311 1.00 0.00 C ATOM 42 CD2 PHE A 4 -18.818 -1.666 -10.059 1.00 0.00 C ATOM 43 CE1 PHE A 4 -16.141 -2.031 -10.571 1.00 0.00 C ATOM 44 CE2 PHE A 4 -18.261 -1.329 -11.321 1.00 0.00 C ATOM 45 CZ PHE A 4 -16.934 -1.518 -11.551 1.00 0.00 C ATOM 0 H PHE A 4 -16.126 -2.437 -5.767 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.417 -0.943 -6.859 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.535 -3.620 -7.573 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -19.691 -2.313 -7.733 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -16.070 -2.778 -8.534 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -19.872 -1.515 -9.876 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.087 -2.181 -10.752 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -18.891 -0.923 -12.098 1.00 0.00 H new ATOM 0 HZ PHE A 4 -16.510 -1.261 -12.510 1.00 0.00 H new ATOM 54 N ARG A 5 -19.312 -2.195 -4.569 1.00 0.00 N ATOM 55 CA ARG A 5 -20.324 -1.887 -3.574 1.00 0.00 C ATOM 56 C ARG A 5 -19.669 -1.556 -2.233 1.00 0.00 C ATOM 57 O ARG A 5 -20.311 -1.005 -1.341 1.00 0.00 O ATOM 58 CB ARG A 5 -21.287 -3.063 -3.386 1.00 0.00 C ATOM 59 CG ARG A 5 -21.640 -3.251 -1.910 1.00 0.00 C ATOM 60 CD ARG A 5 -22.663 -4.375 -1.730 1.00 0.00 C ATOM 61 NE ARG A 5 -22.807 -4.703 -0.293 1.00 0.00 N ATOM 62 CZ ARG A 5 -23.601 -4.034 0.553 1.00 0.00 C ATOM 63 NH1 ARG A 5 -24.326 -2.996 0.113 1.00 0.00 N ATOM 64 NH2 ARG A 5 -23.669 -4.401 1.840 1.00 0.00 N ATOM 0 H ARG A 5 -18.827 -3.080 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 5 -20.886 -1.023 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -22.196 -2.889 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -20.833 -3.975 -3.774 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -20.738 -3.481 -1.343 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -22.041 -2.321 -1.507 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -23.626 -4.071 -2.140 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -22.346 -5.259 -2.283 1.00 0.00 H new ATOM 0 HE ARG A 5 -22.268 -5.487 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -24.273 -2.716 -0.866 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -24.931 -2.487 0.757 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -23.116 -5.190 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -24.274 -3.892 2.484 1.00 0.00 H new ATOM 75 N HIS A 6 -18.395 -1.906 -2.132 1.00 0.00 N ATOM 76 CA HIS A 6 -17.642 -1.653 -0.916 1.00 0.00 C ATOM 77 C HIS A 6 -16.585 -0.579 -1.178 1.00 0.00 C ATOM 78 O HIS A 6 -16.307 0.249 -0.313 1.00 0.00 O ATOM 79 CB HIS A 6 -17.045 -2.951 -0.365 1.00 0.00 C ATOM 80 CG HIS A 6 -17.285 -3.159 1.111 1.00 0.00 C ATOM 81 ND1 HIS A 6 -18.416 -3.787 1.605 1.00 0.00 N ATOM 82 CD2 HIS A 6 -16.530 -2.820 2.193 1.00 0.00 C ATOM 83 CE1 HIS A 6 -18.333 -3.816 2.927 1.00 0.00 C ATOM 84 NE2 HIS A 6 -17.165 -3.216 3.290 1.00 0.00 N ATOM 0 H HIS A 6 -17.865 -2.363 -2.874 1.00 0.00 H new ATOM 0 HA HIS A 6 -18.311 -1.273 -0.144 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -17.466 -3.794 -0.913 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -15.971 -2.953 -0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -15.576 -2.315 2.164 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -19.064 -4.241 3.599 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -16.833 -3.092 4.246 1.00 0.00 H new ATOM 92 N ASP A 7 -16.024 -0.629 -2.378 1.00 0.00 N ATOM 93 CA ASP A 7 -15.003 0.331 -2.766 1.00 0.00 C ATOM 94 C ASP A 7 -15.273 0.805 -4.196 1.00 0.00 C ATOM 95 O ASP A 7 -14.735 0.247 -5.151 1.00 0.00 O ATOM 96 CB ASP A 7 -13.611 -0.304 -2.733 1.00 0.00 C ATOM 97 CG ASP A 7 -13.590 -1.800 -2.417 1.00 0.00 C ATOM 98 OD1 ASP A 7 -14.497 -2.499 -2.916 1.00 0.00 O ATOM 99 OD2 ASP A 7 -12.666 -2.211 -1.681 1.00 0.00 O ATOM 0 H ASP A 7 -16.256 -1.318 -3.093 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.037 1.164 -2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.133 -0.146 -3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -13.008 0.217 -1.990 1.00 0.00 H new ATOM 103 N SER A 8 -16.106 1.830 -4.299 1.00 0.00 N ATOM 104 CA SER A 8 -16.454 2.385 -5.595 1.00 0.00 C ATOM 105 C SER A 8 -16.735 3.883 -5.463 1.00 0.00 C ATOM 106 O SER A 8 -16.196 4.688 -6.220 1.00 0.00 O ATOM 107 CB SER A 8 -17.666 1.668 -6.194 1.00 0.00 C ATOM 108 OG SER A 8 -17.611 1.624 -7.618 1.00 0.00 O ATOM 0 H SER A 8 -16.550 2.291 -3.505 1.00 0.00 H new ATOM 0 HA SER A 8 -15.610 2.238 -6.269 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.717 0.652 -5.802 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.578 2.176 -5.882 1.00 0.00 H new ATOM 0 HG SER A 8 -18.401 1.157 -7.962 1.00 0.00 H new ATOM 113 N GLY A 9 -17.581 4.212 -4.497 1.00 0.00 N ATOM 114 CA GLY A 9 -17.941 5.599 -4.257 1.00 0.00 C ATOM 115 C GLY A 9 -16.863 6.310 -3.436 1.00 0.00 C ATOM 116 O GLY A 9 -17.155 7.264 -2.716 1.00 0.00 O ATOM 0 H GLY A 9 -18.027 3.541 -3.871 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.077 6.113 -5.208 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.894 5.645 -3.730 1.00 0.00 H new ATOM 120 N TYR A 10 -15.641 5.819 -3.572 1.00 0.00 N ATOM 121 CA TYR A 10 -14.518 6.396 -2.851 1.00 0.00 C ATOM 122 C TYR A 10 -13.203 5.729 -3.259 1.00 0.00 C ATOM 123 O TYR A 10 -12.148 6.363 -3.236 1.00 0.00 O ATOM 124 CB TYR A 10 -14.780 6.116 -1.369 1.00 0.00 C ATOM 125 CG TYR A 10 -15.921 5.129 -1.115 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.832 3.836 -1.587 1.00 0.00 C ATOM 127 CD2 TYR A 10 -17.038 5.533 -0.413 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.907 2.907 -1.346 1.00 0.00 C ATOM 129 CE2 TYR A 10 -18.112 4.605 -0.173 1.00 0.00 C ATOM 130 CZ TYR A 10 -17.993 3.337 -0.652 1.00 0.00 C ATOM 131 OH TYR A 10 -19.007 2.460 -0.425 1.00 0.00 O ATOM 0 H TYR A 10 -15.403 5.028 -4.170 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.430 7.461 -3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -13.868 5.726 -0.917 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.008 7.056 -0.867 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -14.958 3.520 -2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -17.107 6.546 -0.044 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.851 1.891 -1.709 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -18.992 4.908 0.375 1.00 0.00 H new ATOM 0 HH TYR A 10 -19.717 2.905 0.084 1.00 0.00 H new ATOM 140 N GLU A 11 -13.308 4.460 -3.624 1.00 0.00 N ATOM 141 CA GLU A 11 -12.141 3.700 -4.037 1.00 0.00 C ATOM 142 C GLU A 11 -11.435 4.403 -5.197 1.00 0.00 C ATOM 143 O GLU A 11 -10.384 5.014 -5.012 1.00 0.00 O ATOM 144 CB GLU A 11 -12.524 2.268 -4.413 1.00 0.00 C ATOM 145 CG GLU A 11 -11.282 1.384 -4.542 1.00 0.00 C ATOM 146 CD GLU A 11 -11.377 0.481 -5.773 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.522 0.213 -6.194 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.300 0.080 -6.265 1.00 0.00 O ATOM 0 H GLU A 11 -14.184 3.939 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.450 3.646 -3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.191 1.856 -3.656 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.073 2.270 -5.355 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.392 2.009 -4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.171 0.773 -3.646 1.00 0.00 H new ATOM 153 N VAL A 12 -12.040 4.291 -6.372 1.00 0.00 N ATOM 154 CA VAL A 12 -11.482 4.907 -7.562 1.00 0.00 C ATOM 155 C VAL A 12 -11.144 6.369 -7.266 1.00 0.00 C ATOM 156 O VAL A 12 -10.296 6.961 -7.929 1.00 0.00 O ATOM 157 CB VAL A 12 -12.449 4.744 -8.737 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.705 5.594 -8.536 1.00 0.00 C ATOM 159 CG2 VAL A 12 -11.763 5.083 -10.062 1.00 0.00 C ATOM 0 H VAL A 12 -12.911 3.782 -6.524 1.00 0.00 H new ATOM 0 HA VAL A 12 -10.554 4.411 -7.848 1.00 0.00 H new ATOM 0 HB VAL A 12 -12.756 3.699 -8.776 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.375 5.460 -9.385 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.211 5.284 -7.622 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.425 6.644 -8.458 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.472 4.959 -10.881 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.414 6.115 -10.037 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.914 4.416 -10.213 1.00 0.00 H new ATOM 169 N HIS A 13 -11.827 6.909 -6.266 1.00 0.00 N ATOM 170 CA HIS A 13 -11.608 8.290 -5.872 1.00 0.00 C ATOM 171 C HIS A 13 -10.331 8.391 -5.035 1.00 0.00 C ATOM 172 O HIS A 13 -9.316 8.900 -5.507 1.00 0.00 O ATOM 173 CB HIS A 13 -12.835 8.848 -5.148 1.00 0.00 C ATOM 174 CG HIS A 13 -13.680 9.772 -5.994 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.981 10.109 -5.665 1.00 0.00 N ATOM 176 CD2 HIS A 13 -13.395 10.423 -7.158 1.00 0.00 C ATOM 177 CE1 HIS A 13 -15.449 10.928 -6.596 1.00 0.00 C ATOM 178 NE2 HIS A 13 -14.465 11.121 -7.521 1.00 0.00 N ATOM 0 H HIS A 13 -12.531 6.415 -5.718 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.468 8.906 -6.760 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.453 8.017 -4.808 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.506 9.385 -4.259 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.458 10.378 -7.694 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -16.436 11.366 -6.618 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.539 11.705 -8.354 1.00 0.00 H new ATOM 186 N HIS A 14 -10.423 7.897 -3.810 1.00 0.00 N ATOM 187 CA HIS A 14 -9.289 7.925 -2.903 1.00 0.00 C ATOM 188 C HIS A 14 -7.990 7.819 -3.704 1.00 0.00 C ATOM 189 O HIS A 14 -7.081 8.629 -3.532 1.00 0.00 O ATOM 190 CB HIS A 14 -9.418 6.837 -1.837 1.00 0.00 C ATOM 191 CG HIS A 14 -8.730 7.167 -0.534 1.00 0.00 C ATOM 192 ND1 HIS A 14 -9.056 6.556 0.663 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.730 8.052 -0.254 1.00 0.00 C ATOM 194 CE1 HIS A 14 -8.282 7.057 1.614 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.461 7.985 1.043 1.00 0.00 N ATOM 0 H HIS A 14 -11.267 7.474 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.270 8.875 -2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.475 6.658 -1.642 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.004 5.908 -2.229 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.240 8.698 -0.968 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.298 6.780 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.756 8.536 1.533 1.00 0.00 H new ATOM 203 N GLN A 15 -7.944 6.812 -4.566 1.00 0.00 N ATOM 204 CA GLN A 15 -6.772 6.589 -5.395 1.00 0.00 C ATOM 205 C GLN A 15 -6.351 7.890 -6.079 1.00 0.00 C ATOM 206 O GLN A 15 -5.206 8.027 -6.510 1.00 0.00 O ATOM 207 CB GLN A 15 -7.030 5.487 -6.424 1.00 0.00 C ATOM 208 CG GLN A 15 -7.962 5.979 -7.532 1.00 0.00 C ATOM 209 CD GLN A 15 -7.280 5.892 -8.900 1.00 0.00 C ATOM 210 OE1 GLN A 15 -7.684 5.148 -9.778 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.226 6.694 -9.031 1.00 0.00 N ATOM 0 H GLN A 15 -8.700 6.142 -4.707 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.955 6.258 -4.754 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.085 5.161 -6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.471 4.620 -5.931 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.874 5.382 -7.537 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.257 7.009 -7.333 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.941 7.292 -8.256 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.703 6.710 -9.907 1.00 0.00 H new ATOM 218 N LYS A 16 -7.298 8.813 -6.160 1.00 0.00 N ATOM 219 CA LYS A 16 -7.038 10.099 -6.784 1.00 0.00 C ATOM 220 C LYS A 16 -5.539 10.401 -6.718 1.00 0.00 C ATOM 221 O LYS A 16 -4.917 10.692 -7.738 1.00 0.00 O ATOM 222 CB LYS A 16 -7.913 11.186 -6.155 1.00 0.00 C ATOM 223 CG LYS A 16 -7.787 12.504 -6.924 1.00 0.00 C ATOM 224 CD LYS A 16 -8.452 12.403 -8.297 1.00 0.00 C ATOM 225 CE LYS A 16 -9.927 12.802 -8.224 1.00 0.00 C ATOM 226 NZ LYS A 16 -10.365 13.407 -9.501 1.00 0.00 N ATOM 0 H LYS A 16 -8.247 8.696 -5.804 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.311 10.072 -7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.954 10.862 -6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.621 11.337 -5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.248 13.309 -6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.734 12.760 -7.044 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.932 13.048 -9.005 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.366 11.383 -8.672 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.536 11.926 -8.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.078 13.510 -7.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.368 13.672 -9.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.796 14.255 -9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.239 12.720 -10.272 1.00 0.00 H new ATOM 236 N LEU A 17 -5.005 10.321 -5.509 1.00 0.00 N ATOM 237 CA LEU A 17 -3.592 10.582 -5.298 1.00 0.00 C ATOM 238 C LEU A 17 -2.885 9.275 -4.928 1.00 0.00 C ATOM 239 O LEU A 17 -1.917 8.883 -5.577 1.00 0.00 O ATOM 240 CB LEU A 17 -3.400 11.696 -4.268 1.00 0.00 C ATOM 241 CG LEU A 17 -2.263 12.680 -4.547 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.641 14.095 -4.103 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.958 12.207 -3.904 1.00 0.00 C ATOM 0 H LEU A 17 -5.525 10.079 -4.666 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.132 10.946 -6.217 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.331 12.259 -4.193 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.226 11.237 -3.295 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.097 12.714 -5.624 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.815 14.775 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.527 14.422 -4.646 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.850 14.097 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.166 12.925 -4.118 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.092 12.126 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.684 11.233 -4.310 1.00 0.00 H new ATOM 254 N VAL A 18 -3.399 8.637 -3.886 1.00 0.00 N ATOM 255 CA VAL A 18 -2.829 7.382 -3.423 1.00 0.00 C ATOM 256 C VAL A 18 -2.147 6.673 -4.593 1.00 0.00 C ATOM 257 O VAL A 18 -1.025 6.188 -4.460 1.00 0.00 O ATOM 258 CB VAL A 18 -3.914 6.532 -2.757 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.529 6.180 -1.318 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.271 7.235 -2.806 1.00 0.00 C ATOM 0 H VAL A 18 -4.203 8.965 -3.350 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.066 7.564 -2.667 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.000 5.601 -3.318 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.317 5.576 -0.868 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.596 5.617 -1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.400 7.096 -0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.023 6.609 -2.326 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.206 8.189 -2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.553 7.409 -3.844 1.00 0.00 H new ATOM 270 N PHE A 19 -2.853 6.635 -5.714 1.00 0.00 N ATOM 271 CA PHE A 19 -2.329 5.993 -6.908 1.00 0.00 C ATOM 272 C PHE A 19 -0.963 6.569 -7.284 1.00 0.00 C ATOM 273 O PHE A 19 0.025 5.839 -7.353 1.00 0.00 O ATOM 274 CB PHE A 19 -3.318 6.277 -8.039 1.00 0.00 C ATOM 275 CG PHE A 19 -3.450 5.137 -9.050 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.411 4.837 -9.877 1.00 0.00 C ATOM 277 CD2 PHE A 19 -4.605 4.423 -9.126 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.533 3.781 -10.817 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.726 3.364 -10.064 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.687 3.066 -10.890 1.00 0.00 C ATOM 0 H PHE A 19 -3.784 7.039 -5.821 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.207 4.924 -6.733 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.298 6.482 -7.608 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.005 7.180 -8.563 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.493 5.403 -9.818 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.431 4.662 -8.472 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.709 3.545 -11.474 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.642 2.795 -10.122 1.00 0.00 H new ATOM 0 HZ PHE A 19 -3.779 2.261 -11.604 1.00 0.00 H new ATOM 289 N PHE A 20 -0.951 7.873 -7.519 1.00 0.00 N ATOM 290 CA PHE A 20 0.279 8.556 -7.886 1.00 0.00 C ATOM 291 C PHE A 20 1.446 8.095 -7.010 1.00 0.00 C ATOM 292 O PHE A 20 2.558 7.910 -7.498 1.00 0.00 O ATOM 293 CB PHE A 20 0.045 10.050 -7.662 1.00 0.00 C ATOM 294 CG PHE A 20 0.695 10.947 -8.716 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.878 10.587 -9.281 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.088 12.106 -9.089 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.481 11.420 -10.261 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.692 12.939 -10.070 1.00 0.00 C ATOM 299 CZ PHE A 20 1.875 12.578 -10.634 1.00 0.00 C ATOM 0 H PHE A 20 -1.773 8.475 -7.463 1.00 0.00 H new ATOM 0 HA PHE A 20 0.531 8.336 -8.923 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.028 10.241 -7.649 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.429 10.324 -6.680 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.360 9.667 -8.985 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.852 12.393 -8.640 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.421 11.133 -10.710 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.211 13.859 -10.367 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.334 13.212 -11.379 1.00 0.00 H new ATOM 308 N ALA A 21 1.150 7.924 -5.730 1.00 0.00 N ATOM 309 CA ALA A 21 2.160 7.489 -4.780 1.00 0.00 C ATOM 310 C ALA A 21 2.234 5.961 -4.783 1.00 0.00 C ATOM 311 O ALA A 21 3.286 5.386 -4.510 1.00 0.00 O ATOM 312 CB ALA A 21 1.836 8.054 -3.395 1.00 0.00 C ATOM 0 H ALA A 21 0.225 8.079 -5.328 1.00 0.00 H new ATOM 0 HA ALA A 21 3.142 7.867 -5.065 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.594 7.728 -2.683 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.825 9.143 -3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.858 7.694 -3.075 1.00 0.00 H new ATOM 318 N GLU A 22 1.101 5.347 -5.095 1.00 0.00 N ATOM 319 CA GLU A 22 1.022 3.897 -5.137 1.00 0.00 C ATOM 320 C GLU A 22 1.663 3.368 -6.423 1.00 0.00 C ATOM 321 O GLU A 22 1.868 2.165 -6.569 1.00 0.00 O ATOM 322 CB GLU A 22 -0.426 3.422 -5.010 1.00 0.00 C ATOM 323 CG GLU A 22 -0.649 2.694 -3.684 1.00 0.00 C ATOM 324 CD GLU A 22 -0.517 3.658 -2.501 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.309 4.588 -2.618 1.00 0.00 O ATOM 326 OE2 GLU A 22 -1.244 3.440 -1.509 1.00 0.00 O ATOM 0 H GLU A 22 0.230 5.828 -5.321 1.00 0.00 H new ATOM 0 HA GLU A 22 1.575 3.498 -4.287 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.100 4.276 -5.078 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.669 2.757 -5.839 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.639 2.238 -3.677 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.075 1.886 -3.582 1.00 0.00 H new ATOM 331 N ASP A 23 1.960 4.295 -7.323 1.00 0.00 N ATOM 332 CA ASP A 23 2.573 3.937 -8.591 1.00 0.00 C ATOM 333 C ASP A 23 4.069 4.249 -8.535 1.00 0.00 C ATOM 334 O ASP A 23 4.893 3.429 -8.938 1.00 0.00 O ATOM 335 CB ASP A 23 1.964 4.741 -9.742 1.00 0.00 C ATOM 336 CG ASP A 23 1.733 3.951 -11.031 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.561 3.056 -11.305 1.00 0.00 O ATOM 338 OD2 ASP A 23 0.733 4.260 -11.715 1.00 0.00 O ATOM 0 H ASP A 23 1.787 5.293 -7.199 1.00 0.00 H new ATOM 0 HA ASP A 23 2.400 2.874 -8.762 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.011 5.155 -9.412 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.619 5.584 -9.963 1.00 0.00 H new ATOM 342 N VAL A 24 4.375 5.435 -8.034 1.00 0.00 N ATOM 343 CA VAL A 24 5.760 5.866 -7.921 1.00 0.00 C ATOM 344 C VAL A 24 6.533 4.859 -7.067 1.00 0.00 C ATOM 345 O VAL A 24 6.683 5.050 -5.862 1.00 0.00 O ATOM 346 CB VAL A 24 5.821 7.292 -7.368 1.00 0.00 C ATOM 347 CG1 VAL A 24 5.289 7.347 -5.934 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.243 7.850 -7.448 1.00 0.00 C ATOM 0 H VAL A 24 3.689 6.112 -7.701 1.00 0.00 H new ATOM 0 HA VAL A 24 6.234 5.893 -8.902 1.00 0.00 H new ATOM 0 HB VAL A 24 5.180 7.920 -7.987 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.343 8.371 -5.565 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.253 7.010 -5.917 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.892 6.699 -5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 24 7.259 8.864 -7.049 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.914 7.220 -6.865 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.570 7.864 -8.488 1.00 0.00 H new ATOM 358 N GLY A 25 7.004 3.811 -7.726 1.00 0.00 N ATOM 359 CA GLY A 25 7.759 2.775 -7.042 1.00 0.00 C ATOM 360 C GLY A 25 7.267 2.596 -5.604 1.00 0.00 C ATOM 361 O GLY A 25 8.052 2.293 -4.708 1.00 0.00 O ATOM 0 H GLY A 25 6.878 3.657 -8.726 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.663 1.833 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.818 3.034 -7.038 1.00 0.00 H new ATOM 365 N SER A 26 5.967 2.790 -5.429 1.00 0.00 N ATOM 366 CA SER A 26 5.361 2.654 -4.116 1.00 0.00 C ATOM 367 C SER A 26 6.028 3.613 -3.130 1.00 0.00 C ATOM 368 O SER A 26 6.567 3.184 -2.109 1.00 0.00 O ATOM 369 CB SER A 26 5.463 1.215 -3.609 1.00 0.00 C ATOM 370 OG SER A 26 5.391 1.143 -2.188 1.00 0.00 O ATOM 0 H SER A 26 5.318 3.040 -6.175 1.00 0.00 H new ATOM 0 HA SER A 26 4.304 2.907 -4.199 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.660 0.620 -4.043 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.402 0.777 -3.947 1.00 0.00 H new ATOM 0 HG SER A 26 6.223 1.486 -1.800 1.00 0.00 H new ATOM 375 N ASN A 27 5.973 4.893 -3.466 1.00 0.00 N ATOM 376 CA ASN A 27 6.566 5.916 -2.623 1.00 0.00 C ATOM 377 C ASN A 27 6.376 5.532 -1.153 1.00 0.00 C ATOM 378 O ASN A 27 7.302 5.033 -0.514 1.00 0.00 O ATOM 379 CB ASN A 27 5.895 7.273 -2.848 1.00 0.00 C ATOM 380 CG ASN A 27 6.895 8.296 -3.393 1.00 0.00 C ATOM 381 OD1 ASN A 27 8.064 8.013 -3.592 1.00 0.00 O ATOM 382 ND2 ASN A 27 6.370 9.495 -3.622 1.00 0.00 N ATOM 0 H ASN A 27 5.526 5.245 -4.312 1.00 0.00 H new ATOM 0 HA ASN A 27 7.624 5.991 -2.876 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.066 7.161 -3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.474 7.635 -1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.955 10.247 -3.987 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.382 9.664 -3.433 1.00 0.00 H new ATOM 388 N LYS A 28 5.172 5.782 -0.661 1.00 0.00 N ATOM 389 CA LYS A 28 4.849 5.468 0.721 1.00 0.00 C ATOM 390 C LYS A 28 3.430 4.902 0.793 1.00 0.00 C ATOM 391 O LYS A 28 3.191 3.899 1.465 1.00 0.00 O ATOM 392 CB LYS A 28 5.068 6.692 1.613 1.00 0.00 C ATOM 393 CG LYS A 28 6.553 6.883 1.928 1.00 0.00 C ATOM 394 CD LYS A 28 6.857 6.505 3.381 1.00 0.00 C ATOM 395 CE LYS A 28 6.528 7.661 4.326 1.00 0.00 C ATOM 396 NZ LYS A 28 6.836 7.289 5.725 1.00 0.00 N ATOM 0 H LYS A 28 4.408 6.198 -1.194 1.00 0.00 H new ATOM 0 HA LYS A 28 5.519 4.698 1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.681 7.582 1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.508 6.575 2.541 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.153 6.270 1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.836 7.921 1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.278 5.625 3.661 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.909 6.238 3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.101 8.544 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.474 7.923 4.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.607 8.085 6.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.271 6.459 5.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.847 7.061 5.809 1.00 0.00 H new ATOM 406 N GLY A 29 2.525 5.567 0.091 1.00 0.00 N ATOM 407 CA GLY A 29 1.135 5.143 0.066 1.00 0.00 C ATOM 408 C GLY A 29 1.028 3.632 -0.150 1.00 0.00 C ATOM 409 O GLY A 29 0.316 2.946 0.580 1.00 0.00 O ATOM 0 H GLY A 29 2.727 6.398 -0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.651 5.415 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.605 5.666 -0.730 1.00 0.00 H new ATOM 413 N ALA A 30 1.747 3.157 -1.158 1.00 0.00 N ATOM 414 CA ALA A 30 1.741 1.740 -1.480 1.00 0.00 C ATOM 415 C ALA A 30 2.205 0.943 -0.259 1.00 0.00 C ATOM 416 O ALA A 30 2.106 -0.283 -0.241 1.00 0.00 O ATOM 417 CB ALA A 30 2.622 1.493 -2.707 1.00 0.00 C ATOM 0 H ALA A 30 2.337 3.729 -1.762 1.00 0.00 H new ATOM 0 HA ALA A 30 0.734 1.406 -1.729 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.618 0.430 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.234 2.060 -3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.642 1.813 -2.493 1.00 0.00 H new ATOM 423 N ILE A 31 2.702 1.671 0.731 1.00 0.00 N ATOM 424 CA ILE A 31 3.180 1.047 1.952 1.00 0.00 C ATOM 425 C ILE A 31 2.170 1.292 3.075 1.00 0.00 C ATOM 426 O ILE A 31 2.430 0.962 4.231 1.00 0.00 O ATOM 427 CB ILE A 31 4.595 1.529 2.282 1.00 0.00 C ATOM 428 CG1 ILE A 31 5.502 1.447 1.052 1.00 0.00 C ATOM 429 CG2 ILE A 31 5.172 0.761 3.472 1.00 0.00 C ATOM 430 CD1 ILE A 31 6.615 2.493 1.121 1.00 0.00 C ATOM 0 H ILE A 31 2.784 2.688 0.712 1.00 0.00 H new ATOM 0 HA ILE A 31 3.257 -0.032 1.822 1.00 0.00 H new ATOM 0 HB ILE A 31 4.540 2.578 2.573 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.938 0.451 0.983 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.911 1.599 0.149 1.00 0.00 H new ATOM 0 HG21 ILE A 31 6.178 1.123 3.685 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.538 0.914 4.346 1.00 0.00 H new ATOM 0 HG23 ILE A 31 5.212 -0.302 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 31 7.245 2.413 0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.176 3.490 1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.219 2.323 2.012 1.00 0.00 H new ATOM 441 N ILE A 32 1.039 1.868 2.694 1.00 0.00 N ATOM 442 CA ILE A 32 -0.011 2.161 3.655 1.00 0.00 C ATOM 443 C ILE A 32 -0.240 0.937 4.543 1.00 0.00 C ATOM 444 O ILE A 32 -0.693 1.066 5.680 1.00 0.00 O ATOM 445 CB ILE A 32 -1.274 2.644 2.938 1.00 0.00 C ATOM 446 CG1 ILE A 32 -1.177 4.134 2.603 1.00 0.00 C ATOM 447 CG2 ILE A 32 -2.526 2.321 3.754 1.00 0.00 C ATOM 448 CD1 ILE A 32 -1.862 4.442 1.271 1.00 0.00 C ATOM 0 H ILE A 32 0.827 2.139 1.734 1.00 0.00 H new ATOM 0 HA ILE A 32 0.290 2.979 4.310 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.358 2.105 1.994 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.639 4.720 3.398 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.130 4.432 2.555 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.409 2.675 3.222 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -2.598 1.243 3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.465 2.814 4.724 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.779 5.507 1.057 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.382 3.873 0.475 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.915 4.165 1.331 1.00 0.00 H new ATOM 459 N GLY A 33 0.084 -0.224 3.993 1.00 0.00 N ATOM 460 CA GLY A 33 -0.079 -1.470 4.721 1.00 0.00 C ATOM 461 C GLY A 33 0.434 -1.338 6.156 1.00 0.00 C ATOM 462 O GLY A 33 -0.038 -2.034 7.054 1.00 0.00 O ATOM 0 H GLY A 33 0.459 -0.328 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.131 -1.754 4.732 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.461 -2.267 4.210 1.00 0.00 H new ATOM 466 N LEU A 34 1.394 -0.441 6.327 1.00 0.00 N ATOM 467 CA LEU A 34 1.977 -0.209 7.638 1.00 0.00 C ATOM 468 C LEU A 34 0.860 0.091 8.641 1.00 0.00 C ATOM 469 O LEU A 34 1.056 -0.041 9.849 1.00 0.00 O ATOM 470 CB LEU A 34 3.046 0.882 7.563 1.00 0.00 C ATOM 471 CG LEU A 34 4.478 0.442 7.879 1.00 0.00 C ATOM 472 CD1 LEU A 34 5.190 -0.049 6.617 1.00 0.00 C ATOM 473 CD2 LEU A 34 5.254 1.559 8.578 1.00 0.00 C ATOM 0 H LEU A 34 1.783 0.134 5.580 1.00 0.00 H new ATOM 0 HA LEU A 34 2.492 -1.103 7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.031 1.309 6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 34 2.772 1.680 8.253 1.00 0.00 H new ATOM 0 HG LEU A 34 4.433 -0.399 8.572 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.205 -0.356 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.647 -0.897 6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.225 0.756 5.883 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.268 1.220 8.791 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.293 2.435 7.931 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.755 1.820 9.511 1.00 0.00 H new ATOM 484 N MET A 35 -0.283 0.488 8.105 1.00 0.00 N ATOM 485 CA MET A 35 -1.430 0.809 8.937 1.00 0.00 C ATOM 486 C MET A 35 -2.308 -0.425 9.159 1.00 0.00 C ATOM 487 O MET A 35 -3.355 -0.339 9.799 1.00 0.00 O ATOM 488 CB MET A 35 -2.255 1.910 8.270 1.00 0.00 C ATOM 489 CG MET A 35 -1.715 3.296 8.630 1.00 0.00 C ATOM 490 SD MET A 35 -2.983 4.253 9.444 1.00 0.00 S ATOM 491 CE MET A 35 -2.648 5.863 8.753 1.00 0.00 C ATOM 0 H MET A 35 -0.440 0.595 7.103 1.00 0.00 H new ATOM 0 HA MET A 35 -1.067 1.153 9.905 1.00 0.00 H new ATOM 0 HB2 MET A 35 -2.236 1.778 7.188 1.00 0.00 H new ATOM 0 HB3 MET A 35 -3.296 1.829 8.583 1.00 0.00 H new ATOM 0 HG2 MET A 35 -0.847 3.199 9.282 1.00 0.00 H new ATOM 0 HG3 MET A 35 -1.382 3.811 7.729 1.00 0.00 H new ATOM 0 HE1 MET A 35 -3.355 6.587 9.158 1.00 0.00 H new ATOM 0 HE2 MET A 35 -1.632 6.165 9.009 1.00 0.00 H new ATOM 0 HE3 MET A 35 -2.752 5.822 7.669 1.00 0.00 H new ATOM 499 N VAL A 36 -1.848 -1.543 8.617 1.00 0.00 N ATOM 500 CA VAL A 36 -2.578 -2.793 8.748 1.00 0.00 C ATOM 501 C VAL A 36 -3.109 -2.922 10.177 1.00 0.00 C ATOM 502 O VAL A 36 -4.184 -3.477 10.395 1.00 0.00 O ATOM 503 CB VAL A 36 -1.689 -3.965 8.332 1.00 0.00 C ATOM 504 CG1 VAL A 36 -1.659 -4.120 6.809 1.00 0.00 C ATOM 505 CG2 VAL A 36 -0.274 -3.806 8.893 1.00 0.00 C ATOM 0 H VAL A 36 -0.979 -1.610 8.086 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.439 -2.804 8.080 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.118 -4.875 8.753 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.019 -4.961 6.541 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.669 -4.301 6.442 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.267 -3.208 6.358 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.338 -4.653 8.582 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.166 -2.883 8.515 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.316 -3.769 9.982 1.00 0.00 H new ATOM 515 N GLY A 37 -2.330 -2.398 11.112 1.00 0.00 N ATOM 516 CA GLY A 37 -2.707 -2.448 12.515 1.00 0.00 C ATOM 517 C GLY A 37 -3.648 -1.296 12.870 1.00 0.00 C ATOM 518 O GLY A 37 -4.522 -1.444 13.723 1.00 0.00 O ATOM 0 H GLY A 37 -1.440 -1.937 10.926 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.193 -3.399 12.731 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.814 -2.398 13.138 1.00 0.00 H new ATOM 522 N GLY A 38 -3.436 -0.174 12.198 1.00 0.00 N ATOM 523 CA GLY A 38 -4.256 1.003 12.434 1.00 0.00 C ATOM 524 C GLY A 38 -5.440 1.051 11.465 1.00 0.00 C ATOM 525 O GLY A 38 -6.399 0.296 11.617 1.00 0.00 O ATOM 0 H GLY A 38 -2.710 -0.055 11.492 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.622 0.995 13.461 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.650 1.902 12.318 1.00 0.00 H new ATOM 529 N VAL A 39 -5.333 1.944 10.493 1.00 0.00 N ATOM 530 CA VAL A 39 -6.383 2.099 9.501 1.00 0.00 C ATOM 531 C VAL A 39 -6.724 0.731 8.908 1.00 0.00 C ATOM 532 O VAL A 39 -7.773 0.564 8.287 1.00 0.00 O ATOM 533 CB VAL A 39 -5.957 3.120 8.443 1.00 0.00 C ATOM 534 CG1 VAL A 39 -6.718 2.903 7.134 1.00 0.00 C ATOM 535 CG2 VAL A 39 -6.140 4.550 8.955 1.00 0.00 C ATOM 0 H VAL A 39 -4.535 2.568 10.371 1.00 0.00 H new ATOM 0 HA VAL A 39 -7.290 2.489 9.963 1.00 0.00 H new ATOM 0 HB VAL A 39 -4.896 2.971 8.242 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.397 3.641 6.400 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -6.513 1.902 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -7.788 3.011 7.313 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -5.830 5.255 8.184 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.189 4.718 9.199 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.532 4.698 9.847 1.00 0.00 H new ATOM 545 N VAL A 40 -5.820 -0.213 9.120 1.00 0.00 N ATOM 546 CA VAL A 40 -6.011 -1.561 8.615 1.00 0.00 C ATOM 547 C VAL A 40 -6.179 -1.512 7.094 1.00 0.00 C ATOM 548 O VAL A 40 -6.503 -0.466 6.536 1.00 0.00 O ATOM 549 CB VAL A 40 -7.194 -2.223 9.325 1.00 0.00 C ATOM 550 CG1 VAL A 40 -8.348 -2.472 8.352 1.00 0.00 C ATOM 551 CG2 VAL A 40 -6.765 -3.521 10.011 1.00 0.00 C ATOM 0 H VAL A 40 -4.952 -0.071 9.636 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.136 -2.176 8.827 1.00 0.00 H new ATOM 0 HB VAL A 40 -7.548 -1.538 10.096 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -9.176 -2.943 8.882 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -8.680 -1.523 7.931 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -8.012 -3.127 7.549 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.624 -3.971 10.508 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.373 -4.214 9.266 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.992 -3.305 10.748 1.00 0.00 H new ATOM 561 N ILE A 41 -5.949 -2.658 6.468 1.00 0.00 N ATOM 562 CA ILE A 41 -6.070 -2.758 5.024 1.00 0.00 C ATOM 563 C ILE A 41 -7.470 -2.309 4.602 1.00 0.00 C ATOM 564 O ILE A 41 -8.196 -1.705 5.390 1.00 0.00 O ATOM 565 CB ILE A 41 -5.709 -4.169 4.554 1.00 0.00 C ATOM 566 CG1 ILE A 41 -4.830 -4.122 3.303 1.00 0.00 C ATOM 567 CG2 ILE A 41 -6.967 -5.014 4.338 1.00 0.00 C ATOM 568 CD1 ILE A 41 -4.534 -5.531 2.786 1.00 0.00 C ATOM 0 H ILE A 41 -5.680 -3.524 6.935 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.360 -2.091 4.534 1.00 0.00 H new ATOM 0 HB ILE A 41 -5.127 -4.652 5.339 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -5.329 -3.543 2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -3.895 -3.611 3.531 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -6.682 -6.012 4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -7.520 -5.089 5.274 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -7.595 -4.544 3.582 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -3.907 -5.468 1.896 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.014 -6.100 3.557 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -5.470 -6.031 2.536 1.00 0.00 H new ATOM 579 N ALA A 42 -7.807 -2.619 3.358 1.00 0.00 N ATOM 580 CA ALA A 42 -9.107 -2.254 2.821 1.00 0.00 C ATOM 581 C ALA A 42 -9.363 -0.768 3.084 1.00 0.00 C ATOM 582 O ALA A 42 -9.851 -0.055 2.210 1.00 0.00 O ATOM 583 CB ALA A 42 -10.182 -3.150 3.436 1.00 0.00 C ATOM 0 H ALA A 42 -7.202 -3.119 2.707 1.00 0.00 H new ATOM 0 HA ALA A 42 -9.135 -2.407 1.742 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.157 -2.877 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -9.969 -4.192 3.195 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.187 -3.022 4.518 1.00 0.00 H new TER 589 ALA A 42