USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl 174:sc= 0 (180deg=-0.0186) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0196 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.16 K(o=-1.2,f=-3) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.850 -3.326 8.260 1.00 0.00 N ATOM 33 CA ASP A 3 4.851 -2.615 7.418 1.00 0.00 C ATOM 34 C ASP A 3 5.770 -3.647 6.765 1.00 0.00 C ATOM 35 O ASP A 3 6.237 -3.469 5.659 1.00 0.00 O ATOM 36 CB ASP A 3 5.675 -1.665 8.287 1.00 0.00 C ATOM 37 CG ASP A 3 4.753 -0.615 8.910 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.655 -0.447 8.406 1.00 0.00 O ATOM 39 OD2 ASP A 3 5.161 0.003 9.879 1.00 0.00 O ATOM 0 HA ASP A 3 4.341 -2.036 6.648 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.189 -2.224 9.069 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.443 -1.179 7.686 1.00 0.00 H new ATOM 44 N GLU A 4 6.028 -4.733 7.444 1.00 0.00 N ATOM 45 CA GLU A 4 6.906 -5.785 6.860 1.00 0.00 C ATOM 46 C GLU A 4 6.172 -6.454 5.699 1.00 0.00 C ATOM 47 O GLU A 4 6.659 -6.505 4.587 1.00 0.00 O ATOM 48 CB GLU A 4 7.230 -6.831 7.927 1.00 0.00 C ATOM 49 CG GLU A 4 8.398 -7.700 7.454 1.00 0.00 C ATOM 50 CD GLU A 4 9.685 -6.875 7.466 1.00 0.00 C ATOM 51 OE1 GLU A 4 9.741 -5.911 8.212 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.595 -7.222 6.731 1.00 0.00 O ATOM 0 H GLU A 4 5.668 -4.936 8.377 1.00 0.00 H new ATOM 0 HA GLU A 4 7.833 -5.336 6.503 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.485 -6.340 8.866 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.355 -7.452 8.119 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.505 -8.569 8.103 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.203 -8.075 6.449 1.00 0.00 H new ATOM 59 N ASP A 5 4.997 -6.963 5.948 1.00 0.00 N ATOM 60 CA ASP A 5 4.224 -7.627 4.862 1.00 0.00 C ATOM 61 C ASP A 5 3.772 -6.573 3.849 1.00 0.00 C ATOM 62 O ASP A 5 3.845 -6.772 2.653 1.00 0.00 O ATOM 63 CB ASP A 5 2.997 -8.319 5.458 1.00 0.00 C ATOM 64 CG ASP A 5 2.451 -9.341 4.460 1.00 0.00 C ATOM 65 OD1 ASP A 5 2.958 -10.451 4.441 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.533 -8.997 3.732 1.00 0.00 O ATOM 0 H ASP A 5 4.538 -6.947 6.859 1.00 0.00 H new ATOM 0 HA ASP A 5 4.852 -8.367 4.366 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.264 -8.814 6.392 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.230 -7.582 5.695 1.00 0.00 H new ATOM 71 N PHE A 6 3.304 -5.451 4.323 1.00 0.00 N ATOM 72 CA PHE A 6 2.854 -4.375 3.395 1.00 0.00 C ATOM 73 C PHE A 6 3.951 -4.083 2.367 1.00 0.00 C ATOM 74 O PHE A 6 3.745 -4.199 1.175 1.00 0.00 O ATOM 75 CB PHE A 6 2.565 -3.105 4.198 1.00 0.00 C ATOM 76 CG PHE A 6 2.174 -1.991 3.257 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.162 -1.192 2.668 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.823 -1.755 2.975 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.800 -0.159 1.795 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.461 -0.722 2.103 1.00 0.00 C ATOM 81 CZ PHE A 6 1.449 0.077 1.514 1.00 0.00 C ATOM 0 H PHE A 6 3.214 -5.233 5.315 1.00 0.00 H new ATOM 0 HA PHE A 6 1.952 -4.700 2.877 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.763 -3.289 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.445 -2.817 4.773 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.204 -1.373 2.887 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.061 -2.370 3.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.562 0.455 1.339 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.581 -0.541 1.884 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.169 0.875 0.843 1.00 0.00 H new ATOM 91 N ARG A 7 5.112 -3.699 2.820 1.00 0.00 N ATOM 92 CA ARG A 7 6.216 -3.376 1.872 1.00 0.00 C ATOM 93 C ARG A 7 6.384 -4.512 0.857 1.00 0.00 C ATOM 94 O ARG A 7 6.687 -4.284 -0.297 1.00 0.00 O ATOM 95 CB ARG A 7 7.518 -3.195 2.657 1.00 0.00 C ATOM 96 CG ARG A 7 8.640 -2.786 1.703 1.00 0.00 C ATOM 97 CD ARG A 7 9.899 -2.457 2.505 1.00 0.00 C ATOM 98 NE ARG A 7 10.461 -3.712 3.079 1.00 0.00 N ATOM 99 CZ ARG A 7 11.675 -3.728 3.557 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.399 -2.643 3.539 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.165 -4.831 4.053 1.00 0.00 N ATOM 0 H ARG A 7 5.345 -3.595 3.808 1.00 0.00 H new ATOM 0 HA ARG A 7 5.976 -2.456 1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.387 -2.435 3.427 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.780 -4.123 3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.845 -3.593 0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.334 -1.920 1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.637 -1.975 1.864 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.662 -1.753 3.303 1.00 0.00 H new ATOM 0 HE ARG A 7 9.895 -4.561 3.098 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.016 -1.781 3.151 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.348 -2.657 3.913 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.599 -5.680 4.067 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.114 -4.845 4.427 1.00 0.00 H new ATOM 115 N ALA A 8 6.200 -5.731 1.280 1.00 0.00 N ATOM 116 CA ALA A 8 6.346 -6.880 0.340 1.00 0.00 C ATOM 117 C ALA A 8 5.202 -6.880 -0.680 1.00 0.00 C ATOM 118 O ALA A 8 5.349 -7.358 -1.787 1.00 0.00 O ATOM 119 CB ALA A 8 6.305 -8.187 1.135 1.00 0.00 C ATOM 0 H ALA A 8 5.954 -5.983 2.237 1.00 0.00 H new ATOM 0 HA ALA A 8 7.295 -6.789 -0.188 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.411 -9.031 0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.121 -8.199 1.858 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.353 -8.263 1.661 1.00 0.00 H new ATOM 125 N VAL A 9 4.057 -6.376 -0.310 1.00 0.00 N ATOM 126 CA VAL A 9 2.902 -6.378 -1.256 1.00 0.00 C ATOM 127 C VAL A 9 3.095 -5.343 -2.371 1.00 0.00 C ATOM 128 O VAL A 9 2.922 -5.643 -3.535 1.00 0.00 O ATOM 129 CB VAL A 9 1.618 -6.055 -0.491 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.456 -5.930 -1.479 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.319 -7.179 0.504 1.00 0.00 C ATOM 0 H VAL A 9 3.870 -5.963 0.604 1.00 0.00 H new ATOM 0 HA VAL A 9 2.835 -7.367 -1.709 1.00 0.00 H new ATOM 0 HB VAL A 9 1.743 -5.116 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.460 -5.700 -0.936 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.667 -5.131 -2.190 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.333 -6.870 -2.016 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.404 -6.948 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.194 -8.118 -0.035 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.147 -7.272 1.207 1.00 0.00 H new ATOM 161 N GLY A 11 5.940 -3.356 -2.545 1.00 0.00 N ATOM 162 CA GLY A 11 7.396 -3.147 -2.773 1.00 0.00 C ATOM 163 C GLY A 11 7.801 -1.751 -2.294 1.00 0.00 C ATOM 164 O GLY A 11 8.838 -1.237 -2.662 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.969 -3.905 -2.239 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.627 -3.259 -3.832 1.00 0.00 H new ATOM 168 N MET A 12 6.994 -1.136 -1.475 1.00 0.00 N ATOM 169 CA MET A 12 7.337 0.225 -0.976 1.00 0.00 C ATOM 170 C MET A 12 6.721 0.430 0.409 1.00 0.00 C ATOM 171 O MET A 12 5.749 -0.204 0.766 1.00 0.00 O ATOM 172 CB MET A 12 6.789 1.280 -1.942 1.00 0.00 C ATOM 173 CG MET A 12 5.374 0.889 -2.373 1.00 0.00 C ATOM 174 SD MET A 12 4.720 2.143 -3.504 1.00 0.00 S ATOM 175 CE MET A 12 5.457 1.488 -5.020 1.00 0.00 C ATOM 0 H MET A 12 6.113 -1.516 -1.130 1.00 0.00 H new ATOM 0 HA MET A 12 8.420 0.324 -0.910 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.777 2.258 -1.461 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.437 1.362 -2.815 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.387 -0.085 -2.861 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.728 0.799 -1.500 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.093 2.056 -5.876 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.542 1.573 -4.963 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.180 0.440 -5.136 1.00 0.00 H new ATOM 185 N THR A 13 7.282 1.310 1.193 1.00 0.00 N ATOM 186 CA THR A 13 6.736 1.548 2.560 1.00 0.00 C ATOM 187 C THR A 13 5.424 2.327 2.459 1.00 0.00 C ATOM 188 O THR A 13 5.163 3.000 1.482 1.00 0.00 O ATOM 189 CB THR A 13 7.743 2.361 3.375 1.00 0.00 C ATOM 190 OG1 THR A 13 8.254 3.417 2.573 1.00 0.00 O ATOM 191 CG2 THR A 13 8.892 1.456 3.825 1.00 0.00 C ATOM 0 H THR A 13 8.095 1.875 0.946 1.00 0.00 H new ATOM 0 HA THR A 13 6.555 0.591 3.049 1.00 0.00 H new ATOM 0 HB THR A 13 7.249 2.776 4.253 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.898 3.941 3.093 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.608 2.038 4.405 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.498 0.647 4.440 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.389 1.037 2.950 1.00 0.00 H new ATOM 199 N ARG A 14 4.595 2.245 3.465 1.00 0.00 N ATOM 200 CA ARG A 14 3.304 2.989 3.429 1.00 0.00 C ATOM 201 C ARG A 14 3.577 4.473 3.166 1.00 0.00 C ATOM 202 O ARG A 14 2.760 5.171 2.599 1.00 0.00 O ATOM 203 CB ARG A 14 2.583 2.833 4.770 1.00 0.00 C ATOM 204 CG ARG A 14 2.154 1.375 4.959 1.00 0.00 C ATOM 205 CD ARG A 14 1.356 1.245 6.262 1.00 0.00 C ATOM 206 NE ARG A 14 0.981 -0.184 6.460 1.00 0.00 N ATOM 207 CZ ARG A 14 0.146 -0.768 5.641 1.00 0.00 C ATOM 208 NH1 ARG A 14 -0.391 -0.096 4.659 1.00 0.00 N ATOM 209 NH2 ARG A 14 -0.149 -2.030 5.802 1.00 0.00 N ATOM 0 H ARG A 14 4.756 1.695 4.309 1.00 0.00 H new ATOM 0 HA ARG A 14 2.677 2.587 2.633 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.240 3.137 5.585 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.711 3.486 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.547 1.050 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.030 0.727 4.990 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.950 1.599 7.105 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.462 1.867 6.220 1.00 0.00 H new ATOM 0 HE ARG A 14 1.378 -0.709 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.160 0.889 4.528 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -1.042 -0.556 4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.272 -2.559 6.566 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.800 -2.487 5.164 1.00 0.00 H new ATOM 223 N SER A 15 4.720 4.962 3.567 1.00 0.00 N ATOM 224 CA SER A 15 5.023 6.406 3.350 1.00 0.00 C ATOM 225 C SER A 15 5.044 6.689 1.848 1.00 0.00 C ATOM 226 O SER A 15 4.449 7.637 1.375 1.00 0.00 O ATOM 227 CB SER A 15 6.386 6.747 3.955 1.00 0.00 C ATOM 228 OG SER A 15 6.409 6.342 5.317 1.00 0.00 O ATOM 0 H SER A 15 5.453 4.427 4.033 1.00 0.00 H new ATOM 0 HA SER A 15 4.259 7.016 3.831 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.179 6.245 3.401 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.573 7.818 3.879 1.00 0.00 H new ATOM 0 HG SER A 15 7.282 6.557 5.708 1.00 0.00 H new ATOM 234 N ALA A 16 5.717 5.866 1.093 1.00 0.00 N ATOM 235 CA ALA A 16 5.779 6.085 -0.378 1.00 0.00 C ATOM 236 C ALA A 16 4.431 5.710 -0.995 1.00 0.00 C ATOM 237 O ALA A 16 3.901 6.416 -1.830 1.00 0.00 O ATOM 238 CB ALA A 16 6.877 5.206 -0.977 1.00 0.00 C ATOM 0 H ALA A 16 6.227 5.050 1.432 1.00 0.00 H new ATOM 0 HA ALA A 16 6.001 7.132 -0.587 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.923 5.365 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.836 5.467 -0.530 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.655 4.158 -0.775 1.00 0.00 H new ATOM 244 N PHE A 17 3.869 4.605 -0.585 1.00 0.00 N ATOM 245 CA PHE A 17 2.553 4.186 -1.145 1.00 0.00 C ATOM 246 C PHE A 17 1.518 5.278 -0.868 1.00 0.00 C ATOM 247 O PHE A 17 0.674 5.570 -1.691 1.00 0.00 O ATOM 248 CB PHE A 17 2.109 2.878 -0.484 1.00 0.00 C ATOM 249 CG PHE A 17 0.947 2.295 -1.253 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.157 1.730 -2.516 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.340 2.318 -0.702 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.080 1.189 -3.230 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.417 1.778 -1.416 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.207 1.213 -2.678 1.00 0.00 C ATOM 0 H PHE A 17 4.264 3.975 0.113 1.00 0.00 H new ATOM 0 HA PHE A 17 2.644 4.033 -2.220 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.937 2.169 -0.463 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.819 3.061 0.551 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.150 1.711 -2.940 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.502 2.752 0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.242 0.754 -4.205 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.410 1.798 -0.992 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.038 0.795 -3.227 1.00 0.00 H new ATOM 264 N ALA A 18 1.580 5.886 0.285 1.00 0.00 N ATOM 265 CA ALA A 18 0.605 6.964 0.610 1.00 0.00 C ATOM 266 C ALA A 18 0.716 8.076 -0.436 1.00 0.00 C ATOM 267 O ALA A 18 -0.145 8.926 -0.548 1.00 0.00 O ATOM 268 CB ALA A 18 0.920 7.535 1.994 1.00 0.00 C ATOM 0 H ALA A 18 2.263 5.683 1.015 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.406 6.557 0.607 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.207 8.324 2.233 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.848 6.743 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.930 7.945 1.997 1.00 0.00 H new ATOM 274 N ASN A 19 1.775 8.080 -1.197 1.00 0.00 N ATOM 275 CA ASN A 19 1.954 9.137 -2.234 1.00 0.00 C ATOM 276 C ASN A 19 0.823 9.060 -3.268 1.00 0.00 C ATOM 277 O ASN A 19 0.398 10.062 -3.807 1.00 0.00 O ATOM 278 CB ASN A 19 3.297 8.928 -2.938 1.00 0.00 C ATOM 279 CG ASN A 19 3.579 10.115 -3.861 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.485 9.997 -5.067 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.923 11.261 -3.343 1.00 0.00 N ATOM 0 H ASN A 19 2.528 7.394 -1.146 1.00 0.00 H new ATOM 0 HA ASN A 19 1.932 10.116 -1.755 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.094 8.829 -2.201 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.278 8.003 -3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.113 12.058 -3.950 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.002 11.360 -2.331 1.00 0.00 H new ATOM 288 N LEU A 20 0.342 7.880 -3.557 1.00 0.00 N ATOM 289 CA LEU A 20 -0.757 7.740 -4.562 1.00 0.00 C ATOM 290 C LEU A 20 -2.035 8.406 -4.037 1.00 0.00 C ATOM 291 O LEU A 20 -2.248 8.491 -2.847 1.00 0.00 O ATOM 292 CB LEU A 20 -1.035 6.254 -4.800 1.00 0.00 C ATOM 293 CG LEU A 20 0.264 5.540 -5.180 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.006 4.042 -5.321 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.779 6.091 -6.512 1.00 0.00 C ATOM 0 H LEU A 20 0.662 7.005 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.453 8.220 -5.492 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.458 5.805 -3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.772 6.135 -5.594 1.00 0.00 H new ATOM 0 HG LEU A 20 1.012 5.707 -4.405 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.917 3.530 -5.592 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.375 3.648 -4.374 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.753 3.878 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.704 5.582 -6.783 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.032 5.923 -7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.968 7.160 -6.415 1.00 0.00 H new ATOM 307 N PRO A 21 -2.884 8.870 -4.921 1.00 0.00 N ATOM 308 CA PRO A 21 -4.164 9.531 -4.532 1.00 0.00 C ATOM 309 C PRO A 21 -4.879 8.784 -3.400 1.00 0.00 C ATOM 310 O PRO A 21 -4.991 7.575 -3.412 1.00 0.00 O ATOM 311 CB PRO A 21 -4.981 9.499 -5.823 1.00 0.00 C ATOM 312 CG PRO A 21 -3.962 9.614 -6.905 1.00 0.00 C ATOM 313 CD PRO A 21 -2.739 8.832 -6.411 1.00 0.00 C ATOM 0 HA PRO A 21 -4.012 10.538 -4.143 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.552 8.574 -5.910 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.697 10.320 -5.861 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.338 9.202 -7.842 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.709 10.657 -7.095 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.736 7.810 -6.789 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.807 9.295 -6.736 1.00 0.00 H new ATOM 321 N LEU A 22 -5.345 9.503 -2.419 1.00 0.00 N ATOM 322 CA LEU A 22 -6.028 8.859 -1.257 1.00 0.00 C ATOM 323 C LEU A 22 -7.115 7.888 -1.734 1.00 0.00 C ATOM 324 O LEU A 22 -7.238 6.789 -1.230 1.00 0.00 O ATOM 325 CB LEU A 22 -6.666 9.947 -0.390 1.00 0.00 C ATOM 326 CG LEU A 22 -7.290 9.315 0.855 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.190 8.701 1.724 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.027 10.393 1.654 1.00 0.00 C ATOM 0 H LEU A 22 -5.283 10.520 -2.369 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.292 8.298 -0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.914 10.681 -0.099 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.428 10.479 -0.960 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.992 8.536 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.636 8.251 2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.662 7.936 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.488 9.478 2.025 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.473 9.946 2.542 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.323 11.169 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.810 10.832 1.036 1.00 0.00 H new ATOM 340 N TRP A 23 -7.917 8.286 -2.683 1.00 0.00 N ATOM 341 CA TRP A 23 -9.002 7.383 -3.170 1.00 0.00 C ATOM 342 C TRP A 23 -8.408 6.197 -3.940 1.00 0.00 C ATOM 343 O TRP A 23 -8.868 5.079 -3.820 1.00 0.00 O ATOM 344 CB TRP A 23 -9.937 8.171 -4.090 1.00 0.00 C ATOM 345 CG TRP A 23 -9.222 8.509 -5.359 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.605 9.687 -5.613 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.039 7.687 -6.547 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.055 9.640 -6.881 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.296 8.427 -7.497 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.441 6.384 -6.888 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -7.963 7.892 -8.742 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.108 5.842 -8.141 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.371 6.595 -9.066 1.00 0.00 C ATOM 0 H TRP A 23 -7.869 9.195 -3.143 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.557 7.001 -2.313 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.829 7.584 -4.308 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.269 9.083 -3.594 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.551 10.527 -4.936 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.535 10.406 -7.309 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.009 5.796 -6.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.394 8.476 -9.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.422 4.840 -8.393 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.119 6.173 -10.028 1.00 0.00 H new ATOM 364 N ARG A 24 -7.403 6.432 -4.737 1.00 0.00 N ATOM 365 CA ARG A 24 -6.799 5.317 -5.527 1.00 0.00 C ATOM 366 C ARG A 24 -6.223 4.245 -4.596 1.00 0.00 C ATOM 367 O ARG A 24 -6.383 3.063 -4.830 1.00 0.00 O ATOM 368 CB ARG A 24 -5.676 5.866 -6.406 1.00 0.00 C ATOM 369 CG ARG A 24 -5.114 4.738 -7.274 1.00 0.00 C ATOM 370 CD ARG A 24 -4.049 5.298 -8.217 1.00 0.00 C ATOM 371 NE ARG A 24 -2.720 4.727 -7.863 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.739 4.784 -8.722 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.935 5.309 -9.901 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.566 4.307 -8.405 1.00 0.00 N ATOM 0 H ARG A 24 -6.973 7.346 -4.877 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.577 4.870 -6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.053 6.672 -7.036 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.887 6.290 -5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.683 3.961 -6.643 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.916 4.274 -7.849 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.298 5.053 -9.250 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.020 6.385 -8.145 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.577 4.292 -6.951 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.854 5.674 -10.150 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.169 5.354 -10.573 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.416 3.890 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.201 4.351 -9.076 1.00 0.00 H new ATOM 388 N GLN A 25 -5.541 4.638 -3.555 1.00 0.00 N ATOM 389 CA GLN A 25 -4.957 3.624 -2.629 1.00 0.00 C ATOM 390 C GLN A 25 -6.033 2.618 -2.211 1.00 0.00 C ATOM 391 O GLN A 25 -5.793 1.427 -2.166 1.00 0.00 O ATOM 392 CB GLN A 25 -4.384 4.320 -1.395 1.00 0.00 C ATOM 393 CG GLN A 25 -3.228 5.235 -1.817 1.00 0.00 C ATOM 394 CD GLN A 25 -2.752 6.041 -0.606 1.00 0.00 C ATOM 395 OE1 GLN A 25 -2.871 5.599 0.519 1.00 0.00 O ATOM 396 NE2 GLN A 25 -2.217 7.215 -0.795 1.00 0.00 N ATOM 0 H GLN A 25 -5.363 5.611 -3.306 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.156 3.091 -3.141 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -5.161 4.902 -0.899 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.033 3.579 -0.677 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.407 4.641 -2.218 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.553 5.908 -2.611 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.118 7.584 -1.741 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.897 7.764 0.003 1.00 0.00 H new ATOM 405 N GLN A 26 -7.222 3.075 -1.917 1.00 0.00 N ATOM 406 CA GLN A 26 -8.302 2.117 -1.539 1.00 0.00 C ATOM 407 C GLN A 26 -8.606 1.227 -2.744 1.00 0.00 C ATOM 408 O GLN A 26 -8.878 0.050 -2.614 1.00 0.00 O ATOM 409 CB GLN A 26 -9.566 2.883 -1.141 1.00 0.00 C ATOM 410 CG GLN A 26 -9.296 3.706 0.119 1.00 0.00 C ATOM 411 CD GLN A 26 -10.546 4.510 0.487 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.415 4.715 -0.338 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.674 4.977 1.699 1.00 0.00 N ATOM 0 H GLN A 26 -7.490 4.059 -1.922 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.976 1.511 -0.693 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.877 3.538 -1.955 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.384 2.185 -0.963 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.019 3.048 0.943 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.455 4.379 -0.048 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.945 4.805 2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.503 5.514 1.954 1.00 0.00 H new ATOM 422 N ASN A 27 -8.551 1.788 -3.920 1.00 0.00 N ATOM 423 CA ASN A 27 -8.819 0.989 -5.149 1.00 0.00 C ATOM 424 C ASN A 27 -7.762 -0.112 -5.283 1.00 0.00 C ATOM 425 O ASN A 27 -8.080 -1.272 -5.459 1.00 0.00 O ATOM 426 CB ASN A 27 -8.752 1.911 -6.371 1.00 0.00 C ATOM 427 CG ASN A 27 -9.312 1.187 -7.597 1.00 0.00 C ATOM 428 OD1 ASN A 27 -10.479 0.850 -7.637 1.00 0.00 O ATOM 429 ND2 ASN A 27 -8.526 0.935 -8.608 1.00 0.00 N ATOM 0 H ASN A 27 -8.331 2.770 -4.084 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.808 0.535 -5.084 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.321 2.821 -6.183 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.721 2.212 -6.555 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.891 0.456 -9.431 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.546 1.218 -8.575 1.00 0.00 H new ATOM 436 N LEU A 28 -6.510 0.245 -5.208 1.00 0.00 N ATOM 437 CA LEU A 28 -5.429 -0.777 -5.328 1.00 0.00 C ATOM 438 C LEU A 28 -5.389 -1.657 -4.076 1.00 0.00 C ATOM 439 O LEU A 28 -4.997 -2.806 -4.129 1.00 0.00 O ATOM 440 CB LEU A 28 -4.077 -0.074 -5.472 1.00 0.00 C ATOM 441 CG LEU A 28 -4.119 0.916 -6.637 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.727 1.520 -6.834 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.542 0.186 -7.913 1.00 0.00 C ATOM 0 H LEU A 28 -6.187 1.202 -5.068 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.630 -1.396 -6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.831 0.450 -4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.291 -0.811 -5.639 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.836 1.708 -6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.751 2.227 -7.664 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.423 2.038 -5.924 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.014 0.726 -7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.572 0.892 -8.743 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.825 -0.605 -8.135 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.531 -0.250 -7.772 1.00 0.00 H new ATOM 455 N ARG A 29 -5.765 -1.127 -2.945 1.00 0.00 N ATOM 456 CA ARG A 29 -5.724 -1.941 -1.695 1.00 0.00 C ATOM 457 C ARG A 29 -6.938 -2.873 -1.621 1.00 0.00 C ATOM 458 O ARG A 29 -6.805 -4.045 -1.331 1.00 0.00 O ATOM 459 CB ARG A 29 -5.710 -1.008 -0.483 1.00 0.00 C ATOM 460 CG ARG A 29 -4.316 -0.387 -0.341 1.00 0.00 C ATOM 461 CD ARG A 29 -4.281 0.524 0.887 1.00 0.00 C ATOM 462 NE ARG A 29 -5.288 1.610 0.723 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.642 2.335 1.748 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.117 2.111 2.922 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.525 3.285 1.598 1.00 0.00 N ATOM 0 H ARG A 29 -6.098 -0.170 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.821 -2.551 -1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.459 -0.225 -0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.968 -1.561 0.420 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.566 -1.172 -0.245 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.068 0.183 -1.236 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.494 -0.052 1.788 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.286 0.951 1.009 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.701 1.787 -0.193 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.428 1.368 3.039 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.395 2.679 3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.936 3.459 0.681 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.804 3.853 2.398 1.00 0.00 H new ATOM 479 N ARG A 30 -8.118 -2.378 -1.877 1.00 0.00 N ATOM 480 CA ARG A 30 -9.312 -3.270 -1.826 1.00 0.00 C ATOM 481 C ARG A 30 -9.173 -4.350 -2.902 1.00 0.00 C ATOM 482 O ARG A 30 -9.474 -5.506 -2.678 1.00 0.00 O ATOM 483 CB ARG A 30 -10.584 -2.454 -2.067 1.00 0.00 C ATOM 484 CG ARG A 30 -10.894 -1.616 -0.826 1.00 0.00 C ATOM 485 CD ARG A 30 -12.179 -0.818 -1.052 1.00 0.00 C ATOM 486 NE ARG A 30 -12.017 0.046 -2.255 1.00 0.00 N ATOM 487 CZ ARG A 30 -13.062 0.594 -2.813 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.252 0.381 -2.322 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.915 1.353 -3.863 1.00 0.00 N ATOM 0 H ARG A 30 -8.307 -1.405 -2.117 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.378 -3.738 -0.844 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.454 -1.806 -2.934 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.419 -3.119 -2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.005 -2.264 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.066 -0.939 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.022 -1.495 -1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.399 -0.206 -0.177 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.088 0.210 -2.643 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.366 -0.214 -1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.068 0.810 -2.759 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.985 1.518 -4.247 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.731 1.782 -4.300 1.00 0.00 H new ATOM 503 N GLU A 31 -8.708 -3.985 -4.066 1.00 0.00 N ATOM 504 CA GLU A 31 -8.526 -4.995 -5.147 1.00 0.00 C ATOM 505 C GLU A 31 -7.494 -6.030 -4.695 1.00 0.00 C ATOM 506 O GLU A 31 -7.402 -7.111 -5.241 1.00 0.00 O ATOM 507 CB GLU A 31 -8.013 -4.301 -6.413 1.00 0.00 C ATOM 508 CG GLU A 31 -8.081 -5.264 -7.598 1.00 0.00 C ATOM 509 CD GLU A 31 -7.487 -4.590 -8.837 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.065 -3.451 -8.722 1.00 0.00 O ATOM 511 OE2 GLU A 31 -7.464 -5.225 -9.879 1.00 0.00 O ATOM 0 H GLU A 31 -8.446 -3.031 -4.315 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.478 -5.482 -5.356 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.611 -3.414 -6.620 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.987 -3.966 -6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.533 -6.178 -7.370 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.115 -5.552 -7.788 1.00 0.00 H new ATOM 518 N ARG A 32 -6.706 -5.694 -3.709 1.00 0.00 N ATOM 519 CA ARG A 32 -5.658 -6.640 -3.232 1.00 0.00 C ATOM 520 C ARG A 32 -6.163 -7.443 -2.028 1.00 0.00 C ATOM 521 O ARG A 32 -5.509 -8.357 -1.568 1.00 0.00 O ATOM 522 CB ARG A 32 -4.413 -5.847 -2.830 1.00 0.00 C ATOM 523 CG ARG A 32 -3.171 -6.716 -3.022 1.00 0.00 C ATOM 524 CD ARG A 32 -2.606 -6.495 -4.427 1.00 0.00 C ATOM 525 NE ARG A 32 -3.481 -7.174 -5.424 1.00 0.00 N ATOM 526 CZ ARG A 32 -3.389 -6.866 -6.689 1.00 0.00 C ATOM 527 NH1 ARG A 32 -2.537 -5.957 -7.080 1.00 0.00 N ATOM 528 NH2 ARG A 32 -4.149 -7.465 -7.563 1.00 0.00 N ATOM 0 H ARG A 32 -6.744 -4.804 -3.213 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.416 -7.335 -4.036 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.334 -4.943 -3.434 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.491 -5.530 -1.790 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.420 -6.466 -2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.424 -7.767 -2.881 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.548 -5.428 -4.644 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.591 -6.889 -4.489 1.00 0.00 H new ATOM 0 HE ARG A 32 -4.151 -7.879 -5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.943 -5.487 -6.397 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.465 -5.717 -8.069 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.816 -8.174 -7.258 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.077 -7.224 -8.552 1.00 0.00 H new ATOM 542 N GLY A 33 -7.317 -7.117 -1.511 1.00 0.00 N ATOM 543 CA GLY A 33 -7.842 -7.874 -0.337 1.00 0.00 C ATOM 544 C GLY A 33 -7.376 -7.211 0.962 1.00 0.00 C ATOM 545 O GLY A 33 -7.723 -7.639 2.046 1.00 0.00 O ATOM 0 H GLY A 33 -7.916 -6.364 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.931 -7.904 -0.370 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.494 -8.906 -0.374 1.00 0.00 H new