USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 MET CE :methyl -130:sc= -0.0817 (180deg=-0.628) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 80:sc= 0.271 USER MOD Single : A 23 SER OG : rot 47:sc= 0.494 USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -22.640 -4.192 -3.315 1.00 0.00 N ATOM 2 CA MET A 1 -21.519 -4.817 -4.085 1.00 0.00 C ATOM 3 C MET A 1 -20.367 -3.813 -4.217 1.00 0.00 C ATOM 4 O MET A 1 -20.511 -2.777 -4.841 1.00 0.00 O ATOM 5 CB MET A 1 -22.103 -5.173 -5.460 1.00 0.00 C ATOM 6 CG MET A 1 -21.321 -6.338 -6.076 1.00 0.00 C ATOM 7 SD MET A 1 -19.756 -5.733 -6.761 1.00 0.00 S ATOM 8 CE MET A 1 -20.429 -4.940 -8.243 1.00 0.00 C ATOM 0 H1 MET A 1 -23.421 -4.873 -3.225 1.00 0.00 H new ATOM 0 H2 MET A 1 -22.304 -3.924 -2.368 1.00 0.00 H new ATOM 0 H3 MET A 1 -22.975 -3.344 -3.816 1.00 0.00 H new ATOM 0 HA MET A 1 -21.120 -5.704 -3.592 1.00 0.00 H new ATOM 0 HB2 MET A 1 -23.154 -5.443 -5.359 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.059 -4.306 -6.119 1.00 0.00 H new ATOM 0 HG2 MET A 1 -21.128 -7.098 -5.319 1.00 0.00 H new ATOM 0 HG3 MET A 1 -21.913 -6.811 -6.860 1.00 0.00 H new ATOM 0 HE1 MET A 1 -19.870 -5.271 -9.118 1.00 0.00 H new ATOM 0 HE2 MET A 1 -21.478 -5.214 -8.358 1.00 0.00 H new ATOM 0 HE3 MET A 1 -20.345 -3.858 -8.146 1.00 0.00 H new ATOM 20 N ASP A 2 -19.231 -4.114 -3.627 1.00 0.00 N ATOM 21 CA ASP A 2 -18.058 -3.184 -3.700 1.00 0.00 C ATOM 22 C ASP A 2 -16.777 -3.941 -4.095 1.00 0.00 C ATOM 23 O ASP A 2 -16.162 -3.611 -5.091 1.00 0.00 O ATOM 24 CB ASP A 2 -17.935 -2.587 -2.291 1.00 0.00 C ATOM 25 CG ASP A 2 -19.133 -1.676 -2.002 1.00 0.00 C ATOM 26 OD1 ASP A 2 -19.069 -0.514 -2.366 1.00 0.00 O ATOM 27 OD2 ASP A 2 -20.092 -2.158 -1.422 1.00 0.00 O ATOM 0 H ASP A 2 -19.067 -4.969 -3.096 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.196 -2.412 -4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.888 -3.386 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -17.008 -2.020 -2.207 1.00 0.00 H new ATOM 32 N ARG A 3 -16.383 -4.938 -3.317 1.00 0.00 N ATOM 33 CA ARG A 3 -15.145 -5.750 -3.594 1.00 0.00 C ATOM 34 C ARG A 3 -13.887 -4.867 -3.492 1.00 0.00 C ATOM 35 O ARG A 3 -13.211 -4.883 -2.481 1.00 0.00 O ATOM 36 CB ARG A 3 -15.314 -6.368 -4.996 1.00 0.00 C ATOM 37 CG ARG A 3 -15.396 -7.896 -4.887 1.00 0.00 C ATOM 38 CD ARG A 3 -16.862 -8.343 -4.941 1.00 0.00 C ATOM 39 NE ARG A 3 -16.821 -9.832 -5.070 1.00 0.00 N ATOM 40 CZ ARG A 3 -16.888 -10.394 -6.249 1.00 0.00 C ATOM 41 NH1 ARG A 3 -18.056 -10.653 -6.780 1.00 0.00 N ATOM 42 NH2 ARG A 3 -15.788 -10.696 -6.890 1.00 0.00 N ATOM 0 H ARG A 3 -16.886 -5.227 -2.478 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.017 -6.544 -2.858 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -16.217 -5.979 -5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -14.475 -6.085 -5.631 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.835 -8.358 -5.699 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -14.939 -8.228 -3.955 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -17.398 -8.042 -4.041 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -17.380 -7.890 -5.787 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.740 -10.412 -4.235 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -18.910 -10.417 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.112 -11.091 -7.699 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.881 -10.493 -6.470 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.838 -11.134 -7.810 1.00 0.00 H new ATOM 56 N GLU A 4 -13.572 -4.096 -4.510 1.00 0.00 N ATOM 57 CA GLU A 4 -12.364 -3.209 -4.454 1.00 0.00 C ATOM 58 C GLU A 4 -12.590 -2.103 -3.411 1.00 0.00 C ATOM 59 O GLU A 4 -11.709 -1.791 -2.632 1.00 0.00 O ATOM 60 CB GLU A 4 -12.215 -2.615 -5.861 1.00 0.00 C ATOM 61 CG GLU A 4 -11.681 -3.687 -6.818 1.00 0.00 C ATOM 62 CD GLU A 4 -11.903 -3.253 -8.270 1.00 0.00 C ATOM 63 OE1 GLU A 4 -13.023 -3.375 -8.742 1.00 0.00 O ATOM 64 OE2 GLU A 4 -10.950 -2.807 -8.889 1.00 0.00 O ATOM 0 H GLU A 4 -14.102 -4.044 -5.380 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.464 -3.751 -4.164 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.177 -2.245 -6.214 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -11.535 -1.763 -5.837 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.619 -3.850 -6.637 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -12.185 -4.635 -6.632 1.00 0.00 H new ATOM 71 N MET A 5 -13.770 -1.522 -3.393 1.00 0.00 N ATOM 72 CA MET A 5 -14.083 -0.440 -2.402 1.00 0.00 C ATOM 73 C MET A 5 -14.214 -1.019 -0.981 1.00 0.00 C ATOM 74 O MET A 5 -14.026 -0.309 -0.010 1.00 0.00 O ATOM 75 CB MET A 5 -15.418 0.167 -2.857 1.00 0.00 C ATOM 76 CG MET A 5 -15.170 1.296 -3.864 1.00 0.00 C ATOM 77 SD MET A 5 -15.225 0.634 -5.550 1.00 0.00 S ATOM 78 CE MET A 5 -17.003 0.831 -5.822 1.00 0.00 C ATOM 0 H MET A 5 -14.534 -1.754 -4.027 1.00 0.00 H new ATOM 0 HA MET A 5 -13.290 0.307 -2.366 1.00 0.00 H new ATOM 0 HB2 MET A 5 -16.041 -0.604 -3.310 1.00 0.00 H new ATOM 0 HB3 MET A 5 -15.964 0.552 -1.995 1.00 0.00 H new ATOM 0 HG2 MET A 5 -15.923 2.075 -3.744 1.00 0.00 H new ATOM 0 HG3 MET A 5 -14.201 1.758 -3.676 1.00 0.00 H new ATOM 0 HE1 MET A 5 -17.260 0.477 -6.821 1.00 0.00 H new ATOM 0 HE2 MET A 5 -17.551 0.251 -5.080 1.00 0.00 H new ATOM 0 HE3 MET A 5 -17.271 1.884 -5.730 1.00 0.00 H new ATOM 88 N ALA A 6 -14.530 -2.290 -0.853 1.00 0.00 N ATOM 89 CA ALA A 6 -14.674 -2.916 0.503 1.00 0.00 C ATOM 90 C ALA A 6 -13.354 -3.549 0.986 1.00 0.00 C ATOM 91 O ALA A 6 -13.201 -3.806 2.166 1.00 0.00 O ATOM 92 CB ALA A 6 -15.754 -3.988 0.335 1.00 0.00 C ATOM 0 H ALA A 6 -14.695 -2.923 -1.635 1.00 0.00 H new ATOM 0 HA ALA A 6 -14.939 -2.172 1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -15.917 -4.493 1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -16.683 -3.521 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -15.432 -4.715 -0.410 1.00 0.00 H new ATOM 98 N ALA A 7 -12.412 -3.806 0.101 1.00 0.00 N ATOM 99 CA ALA A 7 -11.115 -4.427 0.520 1.00 0.00 C ATOM 100 C ALA A 7 -9.944 -3.442 0.364 1.00 0.00 C ATOM 101 O ALA A 7 -9.115 -3.339 1.249 1.00 0.00 O ATOM 102 CB ALA A 7 -10.932 -5.641 -0.395 1.00 0.00 C ATOM 0 H ALA A 7 -12.490 -3.610 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.131 -4.709 1.573 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -10.000 -6.147 -0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -11.766 -6.329 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -10.900 -5.312 -1.434 1.00 0.00 H new ATOM 108 N SER A 8 -9.864 -2.723 -0.736 1.00 0.00 N ATOM 109 CA SER A 8 -8.736 -1.751 -0.932 1.00 0.00 C ATOM 110 C SER A 8 -8.977 -0.471 -0.113 1.00 0.00 C ATOM 111 O SER A 8 -9.463 0.528 -0.620 1.00 0.00 O ATOM 112 CB SER A 8 -8.695 -1.453 -2.437 1.00 0.00 C ATOM 113 OG SER A 8 -7.394 -0.998 -2.787 1.00 0.00 O ATOM 0 H SER A 8 -10.532 -2.768 -1.506 1.00 0.00 H new ATOM 0 HA SER A 8 -7.786 -2.160 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.945 -2.349 -3.005 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.438 -0.697 -2.691 1.00 0.00 H new ATOM 0 HG SER A 8 -7.362 -0.808 -3.748 1.00 0.00 H new ATOM 119 N ALA A 9 -8.634 -0.507 1.155 1.00 0.00 N ATOM 120 CA ALA A 9 -8.823 0.684 2.043 1.00 0.00 C ATOM 121 C ALA A 9 -7.707 0.741 3.099 1.00 0.00 C ATOM 122 O ALA A 9 -6.912 1.661 3.103 1.00 0.00 O ATOM 123 CB ALA A 9 -10.194 0.495 2.702 1.00 0.00 C ATOM 0 H ALA A 9 -8.227 -1.321 1.616 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.778 1.620 1.487 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.397 1.334 3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.964 0.448 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -10.197 -0.432 3.276 1.00 0.00 H new ATOM 129 N GLY A 10 -7.646 -0.228 3.987 1.00 0.00 N ATOM 130 CA GLY A 10 -6.587 -0.234 5.046 1.00 0.00 C ATOM 131 C GLY A 10 -5.527 -1.298 4.735 1.00 0.00 C ATOM 132 O GLY A 10 -4.341 -1.021 4.777 1.00 0.00 O ATOM 0 H GLY A 10 -8.290 -1.019 4.021 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.119 0.748 5.107 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.037 -0.433 6.019 1.00 0.00 H new ATOM 136 N GLY A 11 -5.949 -2.508 4.429 1.00 0.00 N ATOM 137 CA GLY A 11 -4.990 -3.616 4.112 1.00 0.00 C ATOM 138 C GLY A 11 -4.066 -3.222 2.951 1.00 0.00 C ATOM 139 O GLY A 11 -2.866 -3.395 3.035 1.00 0.00 O ATOM 0 H GLY A 11 -6.932 -2.775 4.386 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.394 -3.850 4.994 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.543 -4.519 3.852 1.00 0.00 H new ATOM 143 N ALA A 12 -4.620 -2.696 1.879 1.00 0.00 N ATOM 144 CA ALA A 12 -3.781 -2.280 0.703 1.00 0.00 C ATOM 145 C ALA A 12 -2.752 -1.222 1.128 1.00 0.00 C ATOM 146 O ALA A 12 -1.593 -1.303 0.761 1.00 0.00 O ATOM 147 CB ALA A 12 -4.758 -1.702 -0.326 1.00 0.00 C ATOM 0 H ALA A 12 -5.621 -2.536 1.768 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.222 -3.120 0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.207 -1.379 -1.210 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.483 -2.466 -0.609 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.280 -0.849 0.107 1.00 0.00 H new ATOM 153 N VAL A 13 -3.167 -0.242 1.905 1.00 0.00 N ATOM 154 CA VAL A 13 -2.218 0.824 2.375 1.00 0.00 C ATOM 155 C VAL A 13 -1.106 0.168 3.212 1.00 0.00 C ATOM 156 O VAL A 13 0.049 0.540 3.111 1.00 0.00 O ATOM 157 CB VAL A 13 -3.058 1.801 3.217 1.00 0.00 C ATOM 158 CG1 VAL A 13 -2.159 2.869 3.854 1.00 0.00 C ATOM 159 CG2 VAL A 13 -4.086 2.502 2.321 1.00 0.00 C ATOM 0 H VAL A 13 -4.126 -0.136 2.234 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.737 1.354 1.552 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.562 1.234 4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.769 3.552 4.446 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.423 2.388 4.498 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.646 3.427 3.071 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.679 3.193 2.920 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -3.568 3.054 1.536 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.742 1.758 1.869 1.00 0.00 H new ATOM 169 N PHE A 14 -1.452 -0.809 4.025 1.00 0.00 N ATOM 170 CA PHE A 14 -0.435 -1.513 4.870 1.00 0.00 C ATOM 171 C PHE A 14 0.566 -2.258 3.971 1.00 0.00 C ATOM 172 O PHE A 14 1.757 -2.230 4.218 1.00 0.00 O ATOM 173 CB PHE A 14 -1.233 -2.498 5.733 1.00 0.00 C ATOM 174 CG PHE A 14 -0.437 -2.866 6.962 1.00 0.00 C ATOM 175 CD1 PHE A 14 -0.477 -2.045 8.095 1.00 0.00 C ATOM 176 CD2 PHE A 14 0.341 -4.030 6.968 1.00 0.00 C ATOM 177 CE1 PHE A 14 0.261 -2.388 9.234 1.00 0.00 C ATOM 178 CE2 PHE A 14 1.080 -4.373 8.107 1.00 0.00 C ATOM 179 CZ PHE A 14 1.040 -3.551 9.240 1.00 0.00 C ATOM 0 H PHE A 14 -2.407 -1.149 4.138 1.00 0.00 H new ATOM 0 HA PHE A 14 0.141 -0.823 5.486 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.184 -2.052 6.025 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.465 -3.394 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.077 -1.147 8.090 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.371 -4.664 6.094 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.229 -1.755 10.109 1.00 0.00 H new ATOM 0 HE2 PHE A 14 1.680 -5.271 8.112 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.610 -3.814 10.119 1.00 0.00 H new ATOM 189 N VAL A 15 0.085 -2.911 2.929 1.00 0.00 N ATOM 190 CA VAL A 15 0.992 -3.656 1.990 1.00 0.00 C ATOM 191 C VAL A 15 2.003 -2.673 1.372 1.00 0.00 C ATOM 192 O VAL A 15 3.167 -2.995 1.218 1.00 0.00 O ATOM 193 CB VAL A 15 0.066 -4.271 0.922 1.00 0.00 C ATOM 194 CG1 VAL A 15 0.886 -4.939 -0.189 1.00 0.00 C ATOM 195 CG2 VAL A 15 -0.835 -5.329 1.569 1.00 0.00 C ATOM 0 H VAL A 15 -0.905 -2.958 2.690 1.00 0.00 H new ATOM 0 HA VAL A 15 1.571 -4.434 2.487 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.537 -3.471 0.492 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.212 -5.366 -0.932 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.527 -4.197 -0.665 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.502 -5.730 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.489 -5.762 0.812 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.218 -6.113 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.440 -4.865 2.348 1.00 0.00 H new ATOM 205 N GLY A 16 1.561 -1.477 1.035 1.00 0.00 N ATOM 206 CA GLY A 16 2.480 -0.456 0.443 1.00 0.00 C ATOM 207 C GLY A 16 3.540 -0.078 1.484 1.00 0.00 C ATOM 208 O GLY A 16 4.707 0.040 1.165 1.00 0.00 O ATOM 0 H GLY A 16 0.595 -1.168 1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.957 -0.853 -0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.917 0.427 0.140 1.00 0.00 H new ATOM 212 N LEU A 17 3.134 0.099 2.726 1.00 0.00 N ATOM 213 CA LEU A 17 4.107 0.458 3.812 1.00 0.00 C ATOM 214 C LEU A 17 5.024 -0.740 4.100 1.00 0.00 C ATOM 215 O LEU A 17 6.217 -0.573 4.274 1.00 0.00 O ATOM 216 CB LEU A 17 3.258 0.809 5.043 1.00 0.00 C ATOM 217 CG LEU A 17 3.153 2.332 5.181 1.00 0.00 C ATOM 218 CD1 LEU A 17 2.018 2.858 4.299 1.00 0.00 C ATOM 219 CD2 LEU A 17 2.870 2.694 6.643 1.00 0.00 C ATOM 0 H LEU A 17 2.165 0.009 3.033 1.00 0.00 H new ATOM 0 HA LEU A 17 4.746 1.295 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.263 0.373 4.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.707 0.383 5.940 1.00 0.00 H new ATOM 0 HG LEU A 17 4.093 2.785 4.866 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.949 3.941 4.402 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.219 2.605 3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.077 2.404 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.795 3.777 6.742 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.932 2.235 6.956 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.681 2.327 7.272 1.00 0.00 H new ATOM 231 N VAL A 18 4.478 -1.940 4.140 1.00 0.00 N ATOM 232 CA VAL A 18 5.314 -3.160 4.402 1.00 0.00 C ATOM 233 C VAL A 18 6.368 -3.271 3.289 1.00 0.00 C ATOM 234 O VAL A 18 7.532 -3.503 3.556 1.00 0.00 O ATOM 235 CB VAL A 18 4.340 -4.354 4.381 1.00 0.00 C ATOM 236 CG1 VAL A 18 5.112 -5.679 4.314 1.00 0.00 C ATOM 237 CG2 VAL A 18 3.489 -4.349 5.656 1.00 0.00 C ATOM 0 H VAL A 18 3.484 -2.125 4.001 1.00 0.00 H new ATOM 0 HA VAL A 18 5.840 -3.124 5.356 1.00 0.00 H new ATOM 0 HB VAL A 18 3.704 -4.261 3.501 1.00 0.00 H new ATOM 0 HG11 VAL A 18 4.407 -6.510 4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.718 -5.702 3.408 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.760 -5.767 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.801 -5.195 5.638 1.00 0.00 H new ATOM 0 HG22 VAL A 18 4.139 -4.428 6.527 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.921 -3.420 5.711 1.00 0.00 H new ATOM 247 N LEU A 19 5.957 -3.089 2.052 1.00 0.00 N ATOM 248 CA LEU A 19 6.917 -3.161 0.903 1.00 0.00 C ATOM 249 C LEU A 19 7.937 -2.017 1.018 1.00 0.00 C ATOM 250 O LEU A 19 9.107 -2.200 0.736 1.00 0.00 O ATOM 251 CB LEU A 19 6.061 -3.007 -0.361 1.00 0.00 C ATOM 252 CG LEU A 19 6.852 -3.460 -1.593 1.00 0.00 C ATOM 253 CD1 LEU A 19 6.691 -4.970 -1.787 1.00 0.00 C ATOM 254 CD2 LEU A 19 6.323 -2.731 -2.832 1.00 0.00 C ATOM 0 H LEU A 19 4.991 -2.893 1.790 1.00 0.00 H new ATOM 0 HA LEU A 19 7.477 -4.096 0.885 1.00 0.00 H new ATOM 0 HB2 LEU A 19 5.150 -3.598 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 19 5.755 -1.967 -0.478 1.00 0.00 H new ATOM 0 HG LEU A 19 7.907 -3.226 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.255 -5.286 -2.664 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.066 -5.492 -0.907 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.637 -5.208 -1.929 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.884 -3.051 -3.710 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.268 -2.967 -2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.440 -1.656 -2.699 1.00 0.00 H new ATOM 266 N LEU A 20 7.500 -0.847 1.440 1.00 0.00 N ATOM 267 CA LEU A 20 8.434 0.318 1.591 1.00 0.00 C ATOM 268 C LEU A 20 9.528 -0.015 2.617 1.00 0.00 C ATOM 269 O LEU A 20 10.689 0.282 2.404 1.00 0.00 O ATOM 270 CB LEU A 20 7.569 1.495 2.078 1.00 0.00 C ATOM 271 CG LEU A 20 7.838 2.753 1.238 1.00 0.00 C ATOM 272 CD1 LEU A 20 9.334 3.082 1.229 1.00 0.00 C ATOM 273 CD2 LEU A 20 7.352 2.527 -0.199 1.00 0.00 C ATOM 0 H LEU A 20 6.530 -0.651 1.687 1.00 0.00 H new ATOM 0 HA LEU A 20 8.935 0.560 0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.514 1.228 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.783 1.700 3.127 1.00 0.00 H new ATOM 0 HG LEU A 20 7.298 3.590 1.679 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.506 3.976 0.629 1.00 0.00 H new ATOM 0 HD12 LEU A 20 9.674 3.259 2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.888 2.246 0.802 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.544 3.421 -0.793 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.884 1.681 -0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 20 6.282 2.318 -0.193 1.00 0.00 H new ATOM 285 N THR A 21 9.165 -0.637 3.719 1.00 0.00 N ATOM 286 CA THR A 21 10.178 -1.007 4.763 1.00 0.00 C ATOM 287 C THR A 21 11.159 -2.042 4.186 1.00 0.00 C ATOM 288 O THR A 21 12.339 -2.017 4.488 1.00 0.00 O ATOM 289 CB THR A 21 9.377 -1.601 5.931 1.00 0.00 C ATOM 290 OG1 THR A 21 8.443 -0.637 6.401 1.00 0.00 O ATOM 291 CG2 THR A 21 10.319 -1.983 7.077 1.00 0.00 C ATOM 0 H THR A 21 8.206 -0.905 3.940 1.00 0.00 H new ATOM 0 HA THR A 21 10.767 -0.150 5.090 1.00 0.00 H new ATOM 0 HB THR A 21 8.853 -2.491 5.584 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.663 -0.620 5.807 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.740 -2.403 7.899 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.039 -2.722 6.725 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.850 -1.096 7.423 1.00 0.00 H new ATOM 299 N LEU A 22 10.676 -2.944 3.356 1.00 0.00 N ATOM 300 CA LEU A 22 11.566 -3.983 2.744 1.00 0.00 C ATOM 301 C LEU A 22 12.507 -3.327 1.724 1.00 0.00 C ATOM 302 O LEU A 22 13.703 -3.545 1.753 1.00 0.00 O ATOM 303 CB LEU A 22 10.630 -4.987 2.048 1.00 0.00 C ATOM 304 CG LEU A 22 10.426 -6.244 2.908 1.00 0.00 C ATOM 305 CD1 LEU A 22 11.769 -6.925 3.184 1.00 0.00 C ATOM 306 CD2 LEU A 22 9.761 -5.870 4.238 1.00 0.00 C ATOM 0 H LEU A 22 9.697 -3.002 3.077 1.00 0.00 H new ATOM 0 HA LEU A 22 12.187 -4.477 3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.667 -4.516 1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 22 11.048 -5.268 1.081 1.00 0.00 H new ATOM 0 HG LEU A 22 9.782 -6.934 2.363 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.608 -7.814 3.794 1.00 0.00 H new ATOM 0 HD12 LEU A 22 12.232 -7.212 2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.425 -6.235 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.621 -6.768 4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.396 -5.167 4.777 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.793 -5.409 4.044 1.00 0.00 H new ATOM 318 N SER A 23 11.969 -2.523 0.833 1.00 0.00 N ATOM 319 CA SER A 23 12.816 -1.839 -0.193 1.00 0.00 C ATOM 320 C SER A 23 12.475 -0.338 -0.229 1.00 0.00 C ATOM 321 O SER A 23 11.610 0.084 -0.978 1.00 0.00 O ATOM 322 CB SER A 23 12.501 -2.535 -1.529 1.00 0.00 C ATOM 323 OG SER A 23 11.098 -2.514 -1.784 1.00 0.00 O ATOM 0 H SER A 23 10.973 -2.312 0.775 1.00 0.00 H new ATOM 0 HA SER A 23 13.881 -1.909 0.028 1.00 0.00 H new ATOM 0 HB2 SER A 23 13.032 -2.036 -2.340 1.00 0.00 H new ATOM 0 HB3 SER A 23 12.856 -3.565 -1.502 1.00 0.00 H new ATOM 0 HG SER A 23 10.749 -1.614 -1.618 1.00 0.00 H new ATOM 329 N PRO A 24 13.165 0.430 0.591 1.00 0.00 N ATOM 330 CA PRO A 24 12.924 1.901 0.650 1.00 0.00 C ATOM 331 C PRO A 24 13.399 2.587 -0.639 1.00 0.00 C ATOM 332 O PRO A 24 14.394 2.201 -1.227 1.00 0.00 O ATOM 333 CB PRO A 24 13.742 2.353 1.859 1.00 0.00 C ATOM 334 CG PRO A 24 14.812 1.323 2.001 1.00 0.00 C ATOM 335 CD PRO A 24 14.222 0.022 1.531 1.00 0.00 C ATOM 0 HA PRO A 24 11.868 2.156 0.742 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.166 3.345 1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.125 2.409 2.756 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.687 1.589 1.407 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.141 1.247 3.037 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.970 -0.603 1.044 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.816 -0.556 2.362 1.00 0.00 H new ATOM 343 N HIS A 25 12.689 3.600 -1.072 1.00 0.00 N ATOM 344 CA HIS A 25 13.073 4.332 -2.319 1.00 0.00 C ATOM 345 C HIS A 25 13.505 5.766 -1.972 1.00 0.00 C ATOM 346 O HIS A 25 13.005 6.732 -2.522 1.00 0.00 O ATOM 347 CB HIS A 25 11.813 4.311 -3.195 1.00 0.00 C ATOM 348 CG HIS A 25 11.772 3.029 -3.982 1.00 0.00 C ATOM 349 ND1 HIS A 25 12.532 2.839 -5.124 1.00 0.00 N ATOM 350 CD2 HIS A 25 11.067 1.863 -3.801 1.00 0.00 C ATOM 351 CE1 HIS A 25 12.270 1.602 -5.584 1.00 0.00 C ATOM 352 NE2 HIS A 25 11.385 0.964 -4.815 1.00 0.00 N ATOM 0 H HIS A 25 11.852 3.954 -0.610 1.00 0.00 H new ATOM 0 HA HIS A 25 13.917 3.877 -2.837 1.00 0.00 H new ATOM 0 HB2 HIS A 25 10.922 4.397 -2.572 1.00 0.00 H new ATOM 0 HB3 HIS A 25 11.813 5.166 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 25 10.373 1.673 -2.996 1.00 0.00 H new ATOM 0 HE1 HIS A 25 12.721 1.177 -6.468 1.00 0.00 H new ATOM 0 HE2 HIS A 25 11.020 0.020 -4.943 1.00 0.00 H new ATOM 360 N TYR A 26 14.437 5.901 -1.058 1.00 0.00 N ATOM 361 CA TYR A 26 14.929 7.256 -0.650 1.00 0.00 C ATOM 362 C TYR A 26 16.308 7.528 -1.268 1.00 0.00 C ATOM 363 O TYR A 26 16.948 6.632 -1.791 1.00 0.00 O ATOM 364 CB TYR A 26 15.023 7.215 0.882 1.00 0.00 C ATOM 365 CG TYR A 26 13.641 7.281 1.493 1.00 0.00 C ATOM 366 CD1 TYR A 26 13.049 8.522 1.762 1.00 0.00 C ATOM 367 CD2 TYR A 26 12.951 6.098 1.791 1.00 0.00 C ATOM 368 CE1 TYR A 26 11.771 8.580 2.330 1.00 0.00 C ATOM 369 CE2 TYR A 26 11.673 6.157 2.358 1.00 0.00 C ATOM 370 CZ TYR A 26 11.082 7.397 2.628 1.00 0.00 C ATOM 371 OH TYR A 26 9.822 7.453 3.187 1.00 0.00 O ATOM 0 H TYR A 26 14.882 5.122 -0.573 1.00 0.00 H new ATOM 0 HA TYR A 26 14.264 8.050 -0.990 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.525 6.301 1.198 1.00 0.00 H new ATOM 0 HB3 TYR A 26 15.626 8.050 1.239 1.00 0.00 H new ATOM 0 HD1 TYR A 26 13.579 9.434 1.531 1.00 0.00 H new ATOM 0 HD2 TYR A 26 13.406 5.141 1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.316 9.537 2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.142 5.245 2.588 1.00 0.00 H new ATOM 0 HH TYR A 26 9.486 6.543 3.329 1.00 0.00 H new ATOM 381 N LYS A 27 16.765 8.757 -1.208 1.00 0.00 N ATOM 382 CA LYS A 27 18.102 9.106 -1.784 1.00 0.00 C ATOM 383 C LYS A 27 18.791 10.174 -0.922 1.00 0.00 C ATOM 384 O LYS A 27 19.905 9.923 -0.492 1.00 0.00 O ATOM 385 CB LYS A 27 17.812 9.636 -3.195 1.00 0.00 C ATOM 386 CG LYS A 27 19.071 9.521 -4.065 1.00 0.00 C ATOM 387 CD LYS A 27 19.630 10.915 -4.368 1.00 0.00 C ATOM 388 CE LYS A 27 20.554 11.365 -3.228 1.00 0.00 C ATOM 389 NZ LYS A 27 21.548 12.289 -3.851 1.00 0.00 N ATOM 390 OXT LYS A 27 18.201 11.221 -0.705 1.00 0.00 O ATOM 0 H LYS A 27 16.265 9.537 -0.782 1.00 0.00 H new ATOM 0 HA LYS A 27 18.774 8.249 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.996 9.071 -3.645 1.00 0.00 H new ATOM 0 HB3 LYS A 27 17.489 10.676 -3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 27 19.824 8.922 -3.552 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.834 9.006 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.180 10.899 -5.309 1.00 0.00 H new ATOM 0 HD3 LYS A 27 18.813 11.626 -4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 27 19.990 11.869 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.050 10.511 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.208 12.631 -3.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 22.078 11.782 -4.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.051 13.098 -4.276 1.00 0.00 H new TER 404 LYS A 27