USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 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 Set 1.1: A 6 HIS : no HD1:sc= -0.414 X(o=-0.41,f=-0.44) USER MOD Set 1.2: A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASP N :NH3+ 173:sc= 1.14 (180deg=0.905) USER MOD Single : A 8 SER OG : rot 15:sc= 0.838 USER MOD Single : A 13 HIS : no HD1:sc= -0.545 X(o=-0.55,f=-0.32) USER MOD Single : A 14 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.0039) USER MOD Single : A 15 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.63! K(o=-1.6!,f=-0.79) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 167:sc= -0.314 (180deg=-0.92) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -16.450 0.602 6.525 1.00 0.00 N ATOM 2 CA ASP A 1 -16.775 0.560 5.110 1.00 0.00 C ATOM 3 C ASP A 1 -17.607 -0.691 4.819 1.00 0.00 C ATOM 4 O ASP A 1 -18.029 -1.388 5.740 1.00 0.00 O ATOM 5 CB ASP A 1 -15.508 0.496 4.255 1.00 0.00 C ATOM 6 CG ASP A 1 -14.289 1.202 4.851 1.00 0.00 C ATOM 7 OD1 ASP A 1 -14.509 2.099 5.693 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.165 0.829 4.451 1.00 0.00 O ATOM 0 H1 ASP A 1 -15.788 1.383 6.706 1.00 0.00 H new ATOM 0 H2 ASP A 1 -17.319 0.750 7.077 1.00 0.00 H new ATOM 0 H3 ASP A 1 -16.010 -0.297 6.807 1.00 0.00 H new ATOM 0 HA ASP A 1 -17.329 1.466 4.864 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.255 -0.551 4.084 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.723 0.935 3.281 1.00 0.00 H new ATOM 12 N ALA A 2 -17.816 -0.937 3.534 1.00 0.00 N ATOM 13 CA ALA A 2 -18.590 -2.092 3.110 1.00 0.00 C ATOM 14 C ALA A 2 -17.693 -3.031 2.301 1.00 0.00 C ATOM 15 O ALA A 2 -16.536 -3.251 2.657 1.00 0.00 O ATOM 16 CB ALA A 2 -19.812 -1.626 2.316 1.00 0.00 C ATOM 0 H ALA A 2 -17.463 -0.357 2.773 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.956 -2.647 3.974 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.392 -2.493 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.431 -0.985 2.944 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.485 -1.067 1.439 1.00 0.00 H new ATOM 22 N GLU A 3 -18.261 -3.561 1.227 1.00 0.00 N ATOM 23 CA GLU A 3 -17.527 -4.471 0.365 1.00 0.00 C ATOM 24 C GLU A 3 -17.387 -3.877 -1.038 1.00 0.00 C ATOM 25 O GLU A 3 -16.643 -4.400 -1.867 1.00 0.00 O ATOM 26 CB GLU A 3 -18.204 -5.842 0.314 1.00 0.00 C ATOM 27 CG GLU A 3 -17.172 -6.967 0.430 1.00 0.00 C ATOM 28 CD GLU A 3 -16.727 -7.153 1.882 1.00 0.00 C ATOM 29 OE1 GLU A 3 -17.583 -6.948 2.770 1.00 0.00 O ATOM 30 OE2 GLU A 3 -15.541 -7.496 2.071 1.00 0.00 O ATOM 0 H GLU A 3 -19.221 -3.377 0.935 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.529 -4.609 0.781 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.929 -5.924 1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.756 -5.945 -0.620 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.598 -7.897 0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.307 -6.738 -0.193 1.00 0.00 H new ATOM 35 N PHE A 4 -18.114 -2.791 -1.262 1.00 0.00 N ATOM 36 CA PHE A 4 -18.079 -2.120 -2.549 1.00 0.00 C ATOM 37 C PHE A 4 -19.219 -1.106 -2.669 1.00 0.00 C ATOM 38 O PHE A 4 -19.006 0.025 -3.106 1.00 0.00 O ATOM 39 CB PHE A 4 -18.257 -3.197 -3.620 1.00 0.00 C ATOM 40 CG PHE A 4 -17.004 -3.448 -4.464 1.00 0.00 C ATOM 41 CD1 PHE A 4 -15.773 -3.193 -3.946 1.00 0.00 C ATOM 42 CD2 PHE A 4 -17.122 -3.925 -5.732 1.00 0.00 C ATOM 43 CE1 PHE A 4 -14.611 -3.426 -4.729 1.00 0.00 C ATOM 44 CE2 PHE A 4 -15.961 -4.157 -6.514 1.00 0.00 C ATOM 45 CZ PHE A 4 -14.729 -3.903 -5.996 1.00 0.00 C ATOM 0 H PHE A 4 -18.730 -2.360 -0.573 1.00 0.00 H new ATOM 0 HA PHE A 4 -17.137 -1.584 -2.664 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -18.551 -4.129 -3.138 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -19.075 -2.908 -4.280 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.679 -2.813 -2.939 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -18.100 -4.127 -6.144 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.633 -3.224 -4.317 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -16.055 -4.535 -7.521 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.845 -4.080 -6.591 1.00 0.00 H new ATOM 54 N ARG A 5 -20.405 -1.548 -2.275 1.00 0.00 N ATOM 55 CA ARG A 5 -21.579 -0.693 -2.334 1.00 0.00 C ATOM 56 C ARG A 5 -21.285 0.658 -1.680 1.00 0.00 C ATOM 57 O ARG A 5 -21.966 1.647 -1.953 1.00 0.00 O ATOM 58 CB ARG A 5 -22.770 -1.345 -1.629 1.00 0.00 C ATOM 59 CG ARG A 5 -23.892 -1.655 -2.623 1.00 0.00 C ATOM 60 CD ARG A 5 -24.648 -0.383 -3.011 1.00 0.00 C ATOM 61 NE ARG A 5 -25.855 -0.732 -3.794 1.00 0.00 N ATOM 62 CZ ARG A 5 -26.997 -1.179 -3.256 1.00 0.00 C ATOM 63 NH1 ARG A 5 -27.096 -1.336 -1.929 1.00 0.00 N ATOM 64 NH2 ARG A 5 -28.040 -1.469 -4.045 1.00 0.00 N ATOM 0 H ARG A 5 -20.578 -2.486 -1.914 1.00 0.00 H new ATOM 0 HA ARG A 5 -21.829 -0.545 -3.384 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -22.449 -2.264 -1.139 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -23.143 -0.682 -0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -23.474 -2.120 -3.516 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -24.584 -2.374 -2.183 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -24.932 0.169 -2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -24.001 0.271 -3.596 1.00 0.00 H new ATOM 0 HE ARG A 5 -25.814 -0.625 -4.808 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -26.302 -1.115 -1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -27.966 -1.676 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -27.964 -1.349 -5.055 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -28.910 -1.810 -3.636 1.00 0.00 H new ATOM 75 N HIS A 6 -20.270 0.660 -0.828 1.00 0.00 N ATOM 76 CA HIS A 6 -19.877 1.872 -0.133 1.00 0.00 C ATOM 77 C HIS A 6 -18.530 2.359 -0.670 1.00 0.00 C ATOM 78 O HIS A 6 -18.407 3.503 -1.104 1.00 0.00 O ATOM 79 CB HIS A 6 -19.868 1.652 1.380 1.00 0.00 C ATOM 80 CG HIS A 6 -20.380 2.829 2.176 1.00 0.00 C ATOM 81 ND1 HIS A 6 -19.931 3.126 3.451 1.00 0.00 N ATOM 82 CD2 HIS A 6 -21.309 3.780 1.864 1.00 0.00 C ATOM 83 CE1 HIS A 6 -20.567 4.207 3.877 1.00 0.00 C ATOM 84 NE2 HIS A 6 -21.419 4.610 2.892 1.00 0.00 N ATOM 0 H HIS A 6 -19.708 -0.161 -0.604 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.609 2.657 -0.323 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.475 0.777 1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -18.850 1.427 1.698 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.860 3.845 0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -20.434 4.685 4.836 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.040 5.418 2.938 1.00 0.00 H new ATOM 92 N ASP A 7 -17.553 1.465 -0.625 1.00 0.00 N ATOM 93 CA ASP A 7 -16.219 1.788 -1.101 1.00 0.00 C ATOM 94 C ASP A 7 -16.326 2.561 -2.418 1.00 0.00 C ATOM 95 O ASP A 7 -15.416 3.304 -2.782 1.00 0.00 O ATOM 96 CB ASP A 7 -15.404 0.520 -1.361 1.00 0.00 C ATOM 97 CG ASP A 7 -15.412 -0.499 -0.221 1.00 0.00 C ATOM 98 OD1 ASP A 7 -16.469 -0.603 0.440 1.00 0.00 O ATOM 99 OD2 ASP A 7 -14.362 -1.151 -0.035 1.00 0.00 O ATOM 0 H ASP A 7 -17.659 0.516 -0.266 1.00 0.00 H new ATOM 0 HA ASP A 7 -15.723 2.384 -0.335 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.786 0.039 -2.261 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.372 0.805 -1.566 1.00 0.00 H new ATOM 103 N SER A 8 -17.447 2.358 -3.096 1.00 0.00 N ATOM 104 CA SER A 8 -17.684 3.025 -4.365 1.00 0.00 C ATOM 105 C SER A 8 -17.948 4.515 -4.131 1.00 0.00 C ATOM 106 O SER A 8 -18.315 5.236 -5.058 1.00 0.00 O ATOM 107 CB SER A 8 -18.860 2.389 -5.110 1.00 0.00 C ATOM 108 OG SER A 8 -19.392 3.257 -6.107 1.00 0.00 O ATOM 0 H SER A 8 -18.200 1.742 -2.790 1.00 0.00 H new ATOM 0 HA SER A 8 -16.793 2.912 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.534 1.459 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.644 2.131 -4.398 1.00 0.00 H new ATOM 0 HG SER A 8 -18.761 3.988 -6.275 1.00 0.00 H new ATOM 113 N GLY A 9 -17.752 4.929 -2.888 1.00 0.00 N ATOM 114 CA GLY A 9 -17.965 6.320 -2.521 1.00 0.00 C ATOM 115 C GLY A 9 -16.633 7.060 -2.388 1.00 0.00 C ATOM 116 O GLY A 9 -16.601 8.215 -1.964 1.00 0.00 O ATOM 0 H GLY A 9 -17.448 4.327 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -18.583 6.808 -3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.510 6.372 -1.579 1.00 0.00 H new ATOM 120 N TYR A 10 -15.567 6.367 -2.755 1.00 0.00 N ATOM 121 CA TYR A 10 -14.235 6.945 -2.680 1.00 0.00 C ATOM 122 C TYR A 10 -13.197 6.015 -3.314 1.00 0.00 C ATOM 123 O TYR A 10 -12.240 6.477 -3.931 1.00 0.00 O ATOM 124 CB TYR A 10 -13.924 7.097 -1.190 1.00 0.00 C ATOM 125 CG TYR A 10 -14.998 6.516 -0.268 1.00 0.00 C ATOM 126 CD1 TYR A 10 -15.456 5.229 -0.467 1.00 0.00 C ATOM 127 CD2 TYR A 10 -15.509 7.278 0.763 1.00 0.00 C ATOM 128 CE1 TYR A 10 -16.466 4.681 0.402 1.00 0.00 C ATOM 129 CE2 TYR A 10 -16.520 6.731 1.631 1.00 0.00 C ATOM 130 CZ TYR A 10 -16.949 5.460 1.407 1.00 0.00 C ATOM 131 OH TYR A 10 -17.903 4.943 2.226 1.00 0.00 O ATOM 0 H TYR A 10 -15.597 5.410 -3.106 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.198 7.895 -3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.973 6.609 -0.976 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -13.797 8.155 -0.962 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.057 4.633 -1.274 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -15.151 8.285 0.919 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.831 3.675 0.259 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.928 7.317 2.441 1.00 0.00 H new ATOM 0 HH TYR A 10 -18.154 5.611 2.898 1.00 0.00 H new ATOM 140 N GLU A 11 -13.423 4.721 -3.136 1.00 0.00 N ATOM 141 CA GLU A 11 -12.520 3.722 -3.683 1.00 0.00 C ATOM 142 C GLU A 11 -11.961 4.191 -5.028 1.00 0.00 C ATOM 143 O GLU A 11 -10.747 4.223 -5.222 1.00 0.00 O ATOM 144 CB GLU A 11 -13.219 2.369 -3.822 1.00 0.00 C ATOM 145 CG GLU A 11 -14.218 2.383 -4.981 1.00 0.00 C ATOM 146 CD GLU A 11 -14.959 1.049 -5.083 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.894 0.855 -4.277 1.00 0.00 O ATOM 148 OE2 GLU A 11 -14.572 0.251 -5.965 1.00 0.00 O ATOM 0 H GLU A 11 -14.218 4.342 -2.621 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.688 3.595 -2.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.477 1.588 -3.987 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.737 2.126 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.935 3.191 -4.838 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.694 2.584 -5.915 1.00 0.00 H new ATOM 153 N VAL A 12 -12.873 4.544 -5.921 1.00 0.00 N ATOM 154 CA VAL A 12 -12.486 5.009 -7.242 1.00 0.00 C ATOM 155 C VAL A 12 -11.770 6.355 -7.115 1.00 0.00 C ATOM 156 O VAL A 12 -10.801 6.617 -7.825 1.00 0.00 O ATOM 157 CB VAL A 12 -13.711 5.068 -8.156 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.604 6.259 -7.798 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.296 5.116 -9.628 1.00 0.00 C ATOM 0 H VAL A 12 -13.879 4.517 -5.756 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.787 4.311 -7.702 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.289 4.157 -8.002 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.468 6.279 -8.462 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.942 6.163 -6.766 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.039 7.184 -7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.186 5.157 -10.256 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.685 6.001 -9.805 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.720 4.223 -9.873 1.00 0.00 H new ATOM 169 N HIS A 13 -12.273 7.174 -6.201 1.00 0.00 N ATOM 170 CA HIS A 13 -11.695 8.486 -5.972 1.00 0.00 C ATOM 171 C HIS A 13 -10.356 8.335 -5.247 1.00 0.00 C ATOM 172 O HIS A 13 -9.311 8.707 -5.779 1.00 0.00 O ATOM 173 CB HIS A 13 -12.676 9.389 -5.223 1.00 0.00 C ATOM 174 CG HIS A 13 -13.270 10.487 -6.073 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.382 11.216 -5.684 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.899 10.972 -7.292 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.657 12.096 -6.636 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.736 11.943 -7.631 1.00 0.00 N ATOM 0 H HIS A 13 -13.075 6.953 -5.611 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.500 8.974 -6.927 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.484 8.777 -4.821 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.164 9.839 -4.372 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -12.064 10.624 -7.882 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.468 12.809 -6.626 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.698 12.486 -8.494 1.00 0.00 H new ATOM 186 N HIS A 14 -10.430 7.789 -4.042 1.00 0.00 N ATOM 187 CA HIS A 14 -9.236 7.585 -3.238 1.00 0.00 C ATOM 188 C HIS A 14 -8.014 7.478 -4.152 1.00 0.00 C ATOM 189 O HIS A 14 -7.053 8.232 -4.003 1.00 0.00 O ATOM 190 CB HIS A 14 -9.400 6.370 -2.323 1.00 0.00 C ATOM 191 CG HIS A 14 -8.572 6.436 -1.062 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.693 5.516 -0.035 1.00 0.00 N ATOM 193 CD2 HIS A 14 -7.610 7.322 -0.671 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.839 5.842 0.923 1.00 0.00 C ATOM 195 NE2 HIS A 14 -7.169 6.962 0.527 1.00 0.00 N ATOM 0 H HIS A 14 -11.298 7.482 -3.603 1.00 0.00 H new ATOM 0 HA HIS A 14 -9.082 8.443 -2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.451 6.272 -2.051 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.129 5.471 -2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.266 8.172 -1.241 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.698 5.314 1.854 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.448 7.444 1.064 1.00 0.00 H new ATOM 203 N GLN A 15 -8.089 6.534 -5.080 1.00 0.00 N ATOM 204 CA GLN A 15 -7.001 6.317 -6.018 1.00 0.00 C ATOM 205 C GLN A 15 -6.511 7.654 -6.579 1.00 0.00 C ATOM 206 O GLN A 15 -5.412 7.737 -7.125 1.00 0.00 O ATOM 207 CB GLN A 15 -7.426 5.372 -7.142 1.00 0.00 C ATOM 208 CG GLN A 15 -6.246 5.046 -8.060 1.00 0.00 C ATOM 209 CD GLN A 15 -5.558 3.749 -7.628 1.00 0.00 C ATOM 210 OE1 GLN A 15 -4.383 3.719 -7.300 1.00 0.00 O ATOM 211 NE2 GLN A 15 -6.353 2.683 -7.645 1.00 0.00 N ATOM 0 H GLN A 15 -8.887 5.911 -5.202 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.176 5.844 -5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.825 4.451 -6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.228 5.829 -7.722 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.596 4.952 -9.088 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.528 5.866 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.328 2.778 -7.930 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.988 1.770 -7.373 1.00 0.00 H new ATOM 218 N LYS A 16 -7.351 8.667 -6.427 1.00 0.00 N ATOM 219 CA LYS A 16 -7.019 9.995 -6.911 1.00 0.00 C ATOM 220 C LYS A 16 -5.529 10.259 -6.682 1.00 0.00 C ATOM 221 O LYS A 16 -4.807 10.611 -7.614 1.00 0.00 O ATOM 222 CB LYS A 16 -7.934 11.044 -6.275 1.00 0.00 C ATOM 223 CG LYS A 16 -7.752 12.408 -6.943 1.00 0.00 C ATOM 224 CD LYS A 16 -7.386 12.251 -8.420 1.00 0.00 C ATOM 225 CE LYS A 16 -8.558 11.674 -9.216 1.00 0.00 C ATOM 226 NZ LYS A 16 -8.691 12.369 -10.517 1.00 0.00 N ATOM 0 H LYS A 16 -8.262 8.594 -5.975 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.195 10.063 -7.985 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.973 10.727 -6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.716 11.125 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.671 12.987 -6.852 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.971 12.967 -6.429 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.102 13.219 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.519 11.597 -8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.404 10.608 -9.380 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.480 11.779 -8.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.491 11.966 -11.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.859 13.382 -10.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.816 12.247 -11.067 1.00 0.00 H new ATOM 236 N LEU A 17 -5.114 10.078 -5.438 1.00 0.00 N ATOM 237 CA LEU A 17 -3.723 10.292 -5.075 1.00 0.00 C ATOM 238 C LEU A 17 -3.028 8.939 -4.919 1.00 0.00 C ATOM 239 O LEU A 17 -2.010 8.682 -5.560 1.00 0.00 O ATOM 240 CB LEU A 17 -3.624 11.180 -3.833 1.00 0.00 C ATOM 241 CG LEU A 17 -2.363 12.039 -3.722 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.585 13.220 -2.776 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.157 11.193 -3.309 1.00 0.00 C ATOM 0 H LEU A 17 -5.716 9.786 -4.668 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.201 10.830 -5.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.492 11.839 -3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.685 10.544 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.144 12.452 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.673 13.814 -2.715 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.398 13.841 -3.153 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.842 12.848 -1.784 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.274 11.828 -3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.351 10.731 -2.341 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.985 10.416 -4.054 1.00 0.00 H new ATOM 254 N VAL A 18 -3.605 8.108 -4.063 1.00 0.00 N ATOM 255 CA VAL A 18 -3.052 6.785 -3.815 1.00 0.00 C ATOM 256 C VAL A 18 -2.210 6.356 -5.017 1.00 0.00 C ATOM 257 O VAL A 18 -1.103 5.845 -4.853 1.00 0.00 O ATOM 258 CB VAL A 18 -4.178 5.801 -3.491 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.907 5.074 -2.172 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.533 6.509 -3.459 1.00 0.00 C ATOM 0 H VAL A 18 -4.449 8.324 -3.533 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.393 6.802 -2.947 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.210 5.055 -4.285 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.722 4.381 -1.965 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.970 4.521 -2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.835 5.802 -1.364 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.316 5.787 -3.227 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.519 7.287 -2.696 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.732 6.959 -4.432 1.00 0.00 H new ATOM 270 N PHE A 19 -2.765 6.579 -6.199 1.00 0.00 N ATOM 271 CA PHE A 19 -2.078 6.222 -7.428 1.00 0.00 C ATOM 272 C PHE A 19 -0.670 6.817 -7.464 1.00 0.00 C ATOM 273 O PHE A 19 0.315 6.088 -7.566 1.00 0.00 O ATOM 274 CB PHE A 19 -2.895 6.804 -8.583 1.00 0.00 C ATOM 275 CG PHE A 19 -2.778 6.015 -9.889 1.00 0.00 C ATOM 276 CD1 PHE A 19 -1.602 6.000 -10.572 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.850 5.329 -10.368 1.00 0.00 C ATOM 278 CE1 PHE A 19 -1.493 5.269 -11.784 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.741 4.597 -11.580 1.00 0.00 C ATOM 280 CZ PHE A 19 -2.565 4.582 -12.262 1.00 0.00 C ATOM 0 H PHE A 19 -3.683 7.003 -6.332 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.986 5.138 -7.500 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.944 6.845 -8.288 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.574 7.830 -8.761 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.750 6.545 -10.192 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.784 5.341 -9.827 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.559 5.258 -12.326 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.592 4.052 -11.960 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.482 4.025 -13.183 1.00 0.00 H new ATOM 289 N PHE A 20 -0.619 8.139 -7.375 1.00 0.00 N ATOM 290 CA PHE A 20 0.653 8.841 -7.395 1.00 0.00 C ATOM 291 C PHE A 20 1.674 8.153 -6.487 1.00 0.00 C ATOM 292 O PHE A 20 2.787 7.852 -6.915 1.00 0.00 O ATOM 293 CB PHE A 20 0.391 10.254 -6.869 1.00 0.00 C ATOM 294 CG PHE A 20 1.350 11.310 -7.420 1.00 0.00 C ATOM 295 CD1 PHE A 20 2.649 10.986 -7.667 1.00 0.00 C ATOM 296 CD2 PHE A 20 0.906 12.573 -7.663 1.00 0.00 C ATOM 297 CE1 PHE A 20 3.539 11.968 -8.180 1.00 0.00 C ATOM 298 CE2 PHE A 20 1.797 13.553 -8.174 1.00 0.00 C ATOM 299 CZ PHE A 20 3.094 13.230 -8.422 1.00 0.00 C ATOM 0 H PHE A 20 -1.438 8.741 -7.289 1.00 0.00 H new ATOM 0 HA PHE A 20 1.057 8.851 -8.407 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.631 10.540 -7.119 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.463 10.245 -5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 20 3.003 9.984 -7.473 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.125 12.830 -7.467 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.569 11.712 -8.378 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.444 14.556 -8.366 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.771 13.976 -8.811 1.00 0.00 H new ATOM 308 N ALA A 21 1.258 7.924 -5.250 1.00 0.00 N ATOM 309 CA ALA A 21 2.124 7.277 -4.278 1.00 0.00 C ATOM 310 C ALA A 21 2.270 5.797 -4.638 1.00 0.00 C ATOM 311 O ALA A 21 3.320 5.199 -4.407 1.00 0.00 O ATOM 312 CB ALA A 21 1.555 7.482 -2.872 1.00 0.00 C ATOM 0 H ALA A 21 0.334 8.174 -4.899 1.00 0.00 H new ATOM 0 HA ALA A 21 3.120 7.720 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.204 6.997 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.498 8.549 -2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.557 7.047 -2.816 1.00 0.00 H new ATOM 318 N GLU A 22 1.202 5.248 -5.197 1.00 0.00 N ATOM 319 CA GLU A 22 1.199 3.849 -5.591 1.00 0.00 C ATOM 320 C GLU A 22 2.283 3.591 -6.638 1.00 0.00 C ATOM 321 O GLU A 22 2.822 2.488 -6.720 1.00 0.00 O ATOM 322 CB GLU A 22 -0.177 3.430 -6.110 1.00 0.00 C ATOM 323 CG GLU A 22 -0.761 2.296 -5.266 1.00 0.00 C ATOM 324 CD GLU A 22 0.065 1.017 -5.420 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.307 1.145 -5.474 1.00 0.00 O ATOM 326 OE2 GLU A 22 -0.564 -0.061 -5.479 1.00 0.00 O ATOM 0 H GLU A 22 0.332 5.746 -5.387 1.00 0.00 H new ATOM 0 HA GLU A 22 1.419 3.243 -4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.852 4.286 -6.092 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.095 3.110 -7.149 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.785 2.593 -4.218 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.791 2.107 -5.568 1.00 0.00 H new ATOM 331 N ASP A 23 2.570 4.625 -7.415 1.00 0.00 N ATOM 332 CA ASP A 23 3.580 4.523 -8.454 1.00 0.00 C ATOM 333 C ASP A 23 4.967 4.687 -7.830 1.00 0.00 C ATOM 334 O ASP A 23 5.881 3.920 -8.127 1.00 0.00 O ATOM 335 CB ASP A 23 3.401 5.621 -9.506 1.00 0.00 C ATOM 336 CG ASP A 23 3.554 5.158 -10.956 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.683 4.376 -11.396 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.537 5.596 -11.592 1.00 0.00 O ATOM 0 H ASP A 23 2.120 5.538 -7.346 1.00 0.00 H new ATOM 0 HA ASP A 23 3.477 3.548 -8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.412 6.063 -9.384 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.128 6.410 -9.314 1.00 0.00 H new ATOM 342 N VAL A 24 5.080 5.694 -6.974 1.00 0.00 N ATOM 343 CA VAL A 24 6.340 5.969 -6.305 1.00 0.00 C ATOM 344 C VAL A 24 6.368 5.237 -4.962 1.00 0.00 C ATOM 345 O VAL A 24 7.024 4.205 -4.827 1.00 0.00 O ATOM 346 CB VAL A 24 6.540 7.480 -6.168 1.00 0.00 C ATOM 347 CG1 VAL A 24 7.629 7.977 -7.121 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.227 8.230 -6.397 1.00 0.00 C ATOM 0 H VAL A 24 4.320 6.328 -6.729 1.00 0.00 H new ATOM 0 HA VAL A 24 7.177 5.597 -6.896 1.00 0.00 H new ATOM 0 HB VAL A 24 6.868 7.684 -5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 24 7.751 9.054 -7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.570 7.478 -6.890 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.342 7.754 -8.149 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.397 9.302 -6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.856 8.016 -7.399 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.490 7.907 -5.661 1.00 0.00 H new ATOM 358 N GLY A 25 5.650 5.802 -4.002 1.00 0.00 N ATOM 359 CA GLY A 25 5.586 5.216 -2.673 1.00 0.00 C ATOM 360 C GLY A 25 5.570 3.688 -2.748 1.00 0.00 C ATOM 361 O GLY A 25 6.054 3.012 -1.840 1.00 0.00 O ATOM 0 H GLY A 25 5.108 6.658 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.442 5.546 -2.085 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.691 5.568 -2.159 1.00 0.00 H new ATOM 365 N SER A 26 5.010 3.186 -3.839 1.00 0.00 N ATOM 366 CA SER A 26 4.925 1.750 -4.045 1.00 0.00 C ATOM 367 C SER A 26 5.405 1.394 -5.452 1.00 0.00 C ATOM 368 O SER A 26 4.638 0.876 -6.262 1.00 0.00 O ATOM 369 CB SER A 26 3.496 1.247 -3.829 1.00 0.00 C ATOM 370 OG SER A 26 3.338 0.621 -2.558 1.00 0.00 O ATOM 0 H SER A 26 4.610 3.749 -4.590 1.00 0.00 H new ATOM 0 HA SER A 26 5.569 1.261 -3.314 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.801 2.083 -3.911 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.238 0.539 -4.617 1.00 0.00 H new ATOM 0 HG SER A 26 2.413 0.315 -2.457 1.00 0.00 H new ATOM 375 N ASN A 27 6.675 1.682 -5.700 1.00 0.00 N ATOM 376 CA ASN A 27 7.267 1.399 -6.997 1.00 0.00 C ATOM 377 C ASN A 27 7.304 -0.114 -7.216 1.00 0.00 C ATOM 378 O ASN A 27 6.386 -0.684 -7.803 1.00 0.00 O ATOM 379 CB ASN A 27 8.703 1.923 -7.072 1.00 0.00 C ATOM 380 CG ASN A 27 8.767 3.235 -7.855 1.00 0.00 C ATOM 381 OD1 ASN A 27 8.550 3.285 -9.054 1.00 0.00 O ATOM 382 ND2 ASN A 27 9.076 4.295 -7.112 1.00 0.00 N ATOM 0 H ASN A 27 7.310 2.108 -5.025 1.00 0.00 H new ATOM 0 HA ASN A 27 6.663 1.891 -7.759 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.091 2.077 -6.065 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.341 1.179 -7.549 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.143 5.217 -7.542 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.246 4.185 -6.112 1.00 0.00 H new ATOM 388 N LYS A 28 8.376 -0.724 -6.730 1.00 0.00 N ATOM 389 CA LYS A 28 8.546 -2.161 -6.865 1.00 0.00 C ATOM 390 C LYS A 28 9.096 -2.731 -5.556 1.00 0.00 C ATOM 391 O LYS A 28 8.584 -3.723 -5.042 1.00 0.00 O ATOM 392 CB LYS A 28 9.404 -2.488 -8.088 1.00 0.00 C ATOM 393 CG LYS A 28 8.591 -2.369 -9.378 1.00 0.00 C ATOM 394 CD LYS A 28 8.265 -3.750 -9.949 1.00 0.00 C ATOM 395 CE LYS A 28 9.048 -4.008 -11.239 1.00 0.00 C ATOM 396 NZ LYS A 28 10.306 -4.733 -10.945 1.00 0.00 N ATOM 0 H LYS A 28 9.135 -0.249 -6.242 1.00 0.00 H new ATOM 0 HA LYS A 28 7.584 -2.643 -7.043 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.258 -1.811 -8.129 1.00 0.00 H new ATOM 0 HB3 LYS A 28 9.802 -3.499 -7.997 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.667 -1.825 -9.181 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.151 -1.790 -10.113 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.505 -4.518 -9.214 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.196 -3.822 -10.148 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.439 -4.590 -11.931 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.273 -3.061 -11.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.825 -4.900 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.892 -4.164 -10.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.085 -5.645 -10.496 1.00 0.00 H new ATOM 406 N GLY A 29 10.134 -2.078 -5.055 1.00 0.00 N ATOM 407 CA GLY A 29 10.762 -2.507 -3.816 1.00 0.00 C ATOM 408 C GLY A 29 9.714 -2.747 -2.726 1.00 0.00 C ATOM 409 O GLY A 29 9.655 -3.829 -2.146 1.00 0.00 O ATOM 0 H GLY A 29 10.556 -1.255 -5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.329 -3.422 -3.989 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.472 -1.750 -3.483 1.00 0.00 H new ATOM 413 N ALA A 30 8.915 -1.719 -2.482 1.00 0.00 N ATOM 414 CA ALA A 30 7.873 -1.806 -1.473 1.00 0.00 C ATOM 415 C ALA A 30 6.887 -2.910 -1.856 1.00 0.00 C ATOM 416 O ALA A 30 6.008 -3.264 -1.071 1.00 0.00 O ATOM 417 CB ALA A 30 7.193 -0.443 -1.323 1.00 0.00 C ATOM 0 H ALA A 30 8.968 -0.822 -2.965 1.00 0.00 H new ATOM 0 HA ALA A 30 8.299 -2.067 -0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.411 -0.508 -0.566 1.00 0.00 H new ATOM 0 HB2 ALA A 30 7.931 0.300 -1.020 1.00 0.00 H new ATOM 0 HB3 ALA A 30 6.752 -0.149 -2.276 1.00 0.00 H new ATOM 423 N ILE A 31 7.066 -3.425 -3.064 1.00 0.00 N ATOM 424 CA ILE A 31 6.202 -4.483 -3.562 1.00 0.00 C ATOM 425 C ILE A 31 7.041 -5.731 -3.843 1.00 0.00 C ATOM 426 O ILE A 31 6.536 -6.714 -4.382 1.00 0.00 O ATOM 427 CB ILE A 31 5.400 -3.995 -4.770 1.00 0.00 C ATOM 428 CG1 ILE A 31 4.625 -2.720 -4.436 1.00 0.00 C ATOM 429 CG2 ILE A 31 4.483 -5.100 -5.301 1.00 0.00 C ATOM 430 CD1 ILE A 31 5.450 -1.474 -4.770 1.00 0.00 C ATOM 0 H ILE A 31 7.796 -3.130 -3.712 1.00 0.00 H new ATOM 0 HA ILE A 31 5.464 -4.759 -2.809 1.00 0.00 H new ATOM 0 HB ILE A 31 6.101 -3.746 -5.567 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.689 -2.702 -4.995 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.364 -2.715 -3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.924 -4.728 -6.159 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.084 -5.957 -5.604 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.787 -5.403 -4.519 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.876 -0.581 -4.523 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.374 -1.483 -4.191 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.688 -1.470 -5.834 1.00 0.00 H new ATOM 441 N ILE A 32 8.309 -5.649 -3.466 1.00 0.00 N ATOM 442 CA ILE A 32 9.224 -6.760 -3.671 1.00 0.00 C ATOM 443 C ILE A 32 9.281 -7.099 -5.162 1.00 0.00 C ATOM 444 O ILE A 32 8.256 -7.093 -5.844 1.00 0.00 O ATOM 445 CB ILE A 32 8.835 -7.945 -2.785 1.00 0.00 C ATOM 446 CG1 ILE A 32 8.274 -9.095 -3.622 1.00 0.00 C ATOM 447 CG2 ILE A 32 7.865 -7.511 -1.684 1.00 0.00 C ATOM 448 CD1 ILE A 32 9.400 -9.963 -4.187 1.00 0.00 C ATOM 0 H ILE A 32 8.724 -4.831 -3.020 1.00 0.00 H new ATOM 0 HA ILE A 32 10.234 -6.483 -3.368 1.00 0.00 H new ATOM 0 HB ILE A 32 9.735 -8.314 -2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.612 -9.706 -3.009 1.00 0.00 H new ATOM 0 HG13 ILE A 32 7.673 -8.695 -4.439 1.00 0.00 H new ATOM 0 HG21 ILE A 32 7.604 -8.372 -1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.337 -6.750 -1.062 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.962 -7.101 -2.136 1.00 0.00 H new ATOM 0 HD11 ILE A 32 8.973 -10.773 -4.778 1.00 0.00 H new ATOM 0 HD12 ILE A 32 10.046 -9.354 -4.819 1.00 0.00 H new ATOM 0 HD13 ILE A 32 9.984 -10.381 -3.367 1.00 0.00 H new ATOM 459 N GLY A 33 10.488 -7.390 -5.625 1.00 0.00 N ATOM 460 CA GLY A 33 10.692 -7.730 -7.022 1.00 0.00 C ATOM 461 C GLY A 33 11.994 -8.511 -7.212 1.00 0.00 C ATOM 462 O GLY A 33 11.980 -9.739 -7.287 1.00 0.00 O ATOM 0 H GLY A 33 11.335 -7.397 -5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.852 -8.324 -7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.719 -6.820 -7.621 1.00 0.00 H new ATOM 466 N LEU A 34 13.087 -7.766 -7.284 1.00 0.00 N ATOM 467 CA LEU A 34 14.396 -8.374 -7.463 1.00 0.00 C ATOM 468 C LEU A 34 14.475 -9.656 -6.635 1.00 0.00 C ATOM 469 O LEU A 34 15.176 -10.597 -7.006 1.00 0.00 O ATOM 470 CB LEU A 34 15.502 -7.366 -7.145 1.00 0.00 C ATOM 471 CG LEU A 34 16.387 -6.948 -8.321 1.00 0.00 C ATOM 472 CD1 LEU A 34 17.380 -8.056 -8.680 1.00 0.00 C ATOM 473 CD2 LEU A 34 15.539 -6.526 -9.523 1.00 0.00 C ATOM 0 H LEU A 34 13.094 -6.748 -7.222 1.00 0.00 H new ATOM 0 HA LEU A 34 14.546 -8.658 -8.505 1.00 0.00 H new ATOM 0 HB2 LEU A 34 15.041 -6.471 -6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 34 16.140 -7.789 -6.369 1.00 0.00 H new ATOM 0 HG LEU A 34 16.970 -6.078 -8.018 1.00 0.00 H new ATOM 0 HD11 LEU A 34 17.997 -7.734 -9.519 1.00 0.00 H new ATOM 0 HD12 LEU A 34 18.017 -8.266 -7.821 1.00 0.00 H new ATOM 0 HD13 LEU A 34 16.834 -8.958 -8.957 1.00 0.00 H new ATOM 0 HD21 LEU A 34 16.193 -6.234 -10.345 1.00 0.00 H new ATOM 0 HD22 LEU A 34 14.912 -7.361 -9.837 1.00 0.00 H new ATOM 0 HD23 LEU A 34 14.907 -5.683 -9.244 1.00 0.00 H new ATOM 484 N MET A 35 13.748 -9.654 -5.526 1.00 0.00 N ATOM 485 CA MET A 35 13.728 -10.806 -4.641 1.00 0.00 C ATOM 486 C MET A 35 12.739 -11.863 -5.139 1.00 0.00 C ATOM 487 O MET A 35 13.064 -13.048 -5.189 1.00 0.00 O ATOM 488 CB MET A 35 13.334 -10.361 -3.232 1.00 0.00 C ATOM 489 CG MET A 35 14.469 -10.620 -2.239 1.00 0.00 C ATOM 490 SD MET A 35 14.164 -9.731 -0.720 1.00 0.00 S ATOM 491 CE MET A 35 15.479 -10.388 0.292 1.00 0.00 C ATOM 0 H MET A 35 13.168 -8.872 -5.221 1.00 0.00 H new ATOM 0 HA MET A 35 14.725 -11.247 -4.626 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.086 -9.300 -3.238 1.00 0.00 H new ATOM 0 HB3 MET A 35 12.439 -10.896 -2.915 1.00 0.00 H new ATOM 0 HG2 MET A 35 14.549 -11.688 -2.036 1.00 0.00 H new ATOM 0 HG3 MET A 35 15.420 -10.305 -2.670 1.00 0.00 H new ATOM 0 HE1 MET A 35 15.584 -9.781 1.192 1.00 0.00 H new ATOM 0 HE2 MET A 35 15.244 -11.415 0.572 1.00 0.00 H new ATOM 0 HE3 MET A 35 16.414 -10.369 -0.269 1.00 0.00 H new ATOM 499 N VAL A 36 11.551 -11.395 -5.493 1.00 0.00 N ATOM 500 CA VAL A 36 10.513 -12.284 -5.985 1.00 0.00 C ATOM 501 C VAL A 36 10.042 -13.191 -4.847 1.00 0.00 C ATOM 502 O VAL A 36 8.949 -13.752 -4.906 1.00 0.00 O ATOM 503 CB VAL A 36 11.023 -13.064 -7.199 1.00 0.00 C ATOM 504 CG1 VAL A 36 10.595 -14.531 -7.126 1.00 0.00 C ATOM 505 CG2 VAL A 36 10.552 -12.419 -8.505 1.00 0.00 C ATOM 0 H VAL A 36 11.284 -10.411 -5.449 1.00 0.00 H new ATOM 0 HA VAL A 36 9.649 -11.711 -6.323 1.00 0.00 H new ATOM 0 HB VAL A 36 12.112 -13.031 -7.185 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.970 -15.063 -8.000 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.003 -14.984 -6.223 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.507 -14.592 -7.103 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.929 -12.994 -9.351 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.462 -12.406 -8.532 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.929 -11.398 -8.563 1.00 0.00 H new ATOM 515 N GLY A 37 10.891 -13.305 -3.836 1.00 0.00 N ATOM 516 CA GLY A 37 10.576 -14.134 -2.685 1.00 0.00 C ATOM 517 C GLY A 37 11.553 -15.305 -2.569 1.00 0.00 C ATOM 518 O GLY A 37 11.397 -16.164 -1.702 1.00 0.00 O ATOM 0 H GLY A 37 11.796 -12.837 -3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.615 -13.532 -1.777 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.558 -14.513 -2.773 1.00 0.00 H new ATOM 522 N GLY A 38 12.539 -15.302 -3.453 1.00 0.00 N ATOM 523 CA GLY A 38 13.542 -16.353 -3.461 1.00 0.00 C ATOM 524 C GLY A 38 14.948 -15.771 -3.300 1.00 0.00 C ATOM 525 O GLY A 38 15.922 -16.514 -3.189 1.00 0.00 O ATOM 0 H GLY A 38 12.665 -14.587 -4.170 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.342 -17.058 -2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.481 -16.912 -4.395 1.00 0.00 H new ATOM 529 N VAL A 39 15.009 -14.448 -3.293 1.00 0.00 N ATOM 530 CA VAL A 39 16.279 -13.758 -3.148 1.00 0.00 C ATOM 531 C VAL A 39 17.074 -13.880 -4.449 1.00 0.00 C ATOM 532 O VAL A 39 18.096 -13.220 -4.621 1.00 0.00 O ATOM 533 CB VAL A 39 17.034 -14.302 -1.932 1.00 0.00 C ATOM 534 CG1 VAL A 39 18.547 -14.161 -2.119 1.00 0.00 C ATOM 535 CG2 VAL A 39 16.573 -13.613 -0.647 1.00 0.00 C ATOM 0 H VAL A 39 14.199 -13.835 -3.385 1.00 0.00 H new ATOM 0 HA VAL A 39 16.117 -12.696 -2.966 1.00 0.00 H new ATOM 0 HB VAL A 39 16.805 -15.364 -1.842 1.00 0.00 H new ATOM 0 HG11 VAL A 39 19.060 -14.555 -1.242 1.00 0.00 H new ATOM 0 HG12 VAL A 39 18.858 -14.719 -3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 39 18.801 -13.109 -2.247 1.00 0.00 H new ATOM 0 HG21 VAL A 39 17.125 -14.018 0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 39 16.758 -12.541 -0.722 1.00 0.00 H new ATOM 0 HG23 VAL A 39 15.507 -13.788 -0.503 1.00 0.00 H new ATOM 545 N VAL A 40 16.573 -14.733 -5.332 1.00 0.00 N ATOM 546 CA VAL A 40 17.222 -14.950 -6.613 1.00 0.00 C ATOM 547 C VAL A 40 18.699 -15.277 -6.382 1.00 0.00 C ATOM 548 O VAL A 40 19.170 -15.270 -5.245 1.00 0.00 O ATOM 549 CB VAL A 40 17.013 -13.736 -7.519 1.00 0.00 C ATOM 550 CG1 VAL A 40 18.326 -12.981 -7.737 1.00 0.00 C ATOM 551 CG2 VAL A 40 16.392 -14.150 -8.855 1.00 0.00 C ATOM 0 H VAL A 40 15.726 -15.281 -5.185 1.00 0.00 H new ATOM 0 HA VAL A 40 16.777 -15.802 -7.127 1.00 0.00 H new ATOM 0 HB VAL A 40 16.317 -13.062 -7.019 1.00 0.00 H new ATOM 0 HG11 VAL A 40 18.149 -12.122 -8.385 1.00 0.00 H new ATOM 0 HG12 VAL A 40 18.712 -12.638 -6.777 1.00 0.00 H new ATOM 0 HG13 VAL A 40 19.054 -13.644 -8.205 1.00 0.00 H new ATOM 0 HG21 VAL A 40 16.254 -13.268 -9.481 1.00 0.00 H new ATOM 0 HG22 VAL A 40 17.053 -14.854 -9.361 1.00 0.00 H new ATOM 0 HG23 VAL A 40 15.426 -14.623 -8.676 1.00 0.00 H new ATOM 561 N ILE A 41 19.390 -15.553 -7.477 1.00 0.00 N ATOM 562 CA ILE A 41 20.804 -15.880 -7.409 1.00 0.00 C ATOM 563 C ILE A 41 21.079 -16.667 -6.125 1.00 0.00 C ATOM 564 O ILE A 41 20.232 -17.434 -5.669 1.00 0.00 O ATOM 565 CB ILE A 41 21.654 -14.617 -7.551 1.00 0.00 C ATOM 566 CG1 ILE A 41 23.048 -14.950 -8.088 1.00 0.00 C ATOM 567 CG2 ILE A 41 21.719 -13.849 -6.229 1.00 0.00 C ATOM 568 CD1 ILE A 41 23.136 -16.419 -8.506 1.00 0.00 C ATOM 0 H ILE A 41 18.997 -15.557 -8.418 1.00 0.00 H new ATOM 0 HA ILE A 41 21.088 -16.521 -8.244 1.00 0.00 H new ATOM 0 HB ILE A 41 21.175 -13.964 -8.281 1.00 0.00 H new ATOM 0 HG12 ILE A 41 23.276 -14.311 -8.941 1.00 0.00 H new ATOM 0 HG13 ILE A 41 23.796 -14.740 -7.324 1.00 0.00 H new ATOM 0 HG21 ILE A 41 22.329 -12.955 -6.357 1.00 0.00 H new ATOM 0 HG22 ILE A 41 20.712 -13.561 -5.926 1.00 0.00 H new ATOM 0 HG23 ILE A 41 22.161 -14.483 -5.461 1.00 0.00 H new ATOM 0 HD11 ILE A 41 24.136 -16.630 -8.884 1.00 0.00 H new ATOM 0 HD12 ILE A 41 22.932 -17.055 -7.645 1.00 0.00 H new ATOM 0 HD13 ILE A 41 22.403 -16.619 -9.287 1.00 0.00 H new ATOM 579 N ALA A 42 22.266 -16.447 -5.578 1.00 0.00 N ATOM 580 CA ALA A 42 22.663 -17.124 -4.355 1.00 0.00 C ATOM 581 C ALA A 42 22.584 -18.638 -4.567 1.00 0.00 C ATOM 582 O ALA A 42 23.277 -19.400 -3.895 1.00 0.00 O ATOM 583 CB ALA A 42 21.780 -16.651 -3.199 1.00 0.00 C ATOM 0 H ALA A 42 22.965 -15.810 -5.959 1.00 0.00 H new ATOM 0 HA ALA A 42 23.694 -16.880 -4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.078 -17.159 -2.282 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.894 -15.575 -3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.738 -16.882 -3.419 1.00 0.00 H new TER 589 ALA A 42