USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 123 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 14 HIS :FLIP no HD1:sc= -2.57 F(o=-5.1!,f=-2.6) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -142:sc= 0.0109 (180deg=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 HE2:sc= -1.62! C(o=-1.6!,f=-4.2!) USER MOD Single : A 15 GLN : amide:sc= -2.39! C(o=-2.4!,f=-3.1!) USER MOD Single : A 26 SER OG : rot -79:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.610 2.220 -3.045 1.00 0.00 N ATOM 93 CA ASP A 7 -18.228 1.861 -2.775 1.00 0.00 C ATOM 94 C ASP A 7 -17.330 2.441 -3.869 1.00 0.00 C ATOM 95 O ASP A 7 -16.137 2.151 -3.916 1.00 0.00 O ATOM 96 CB ASP A 7 -18.045 0.342 -2.769 1.00 0.00 C ATOM 97 CG ASP A 7 -17.896 -0.286 -1.381 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.858 -0.160 -0.594 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.821 -0.879 -1.139 1.00 0.00 O ATOM 0 HA ASP A 7 -17.962 2.261 -1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.900 -0.114 -3.268 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.163 0.095 -3.360 1.00 0.00 H new ATOM 103 N SER A 8 -17.941 3.251 -4.722 1.00 0.00 N ATOM 104 CA SER A 8 -17.212 3.874 -5.815 1.00 0.00 C ATOM 105 C SER A 8 -16.728 5.264 -5.394 1.00 0.00 C ATOM 106 O SER A 8 -15.553 5.591 -5.555 1.00 0.00 O ATOM 107 CB SER A 8 -18.080 3.971 -7.070 1.00 0.00 C ATOM 108 OG SER A 8 -17.431 4.697 -8.112 1.00 0.00 O ATOM 0 H SER A 8 -18.932 3.490 -4.679 1.00 0.00 H new ATOM 0 HA SER A 8 -16.349 3.252 -6.051 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.321 2.968 -7.422 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.023 4.457 -6.822 1.00 0.00 H new ATOM 0 HG SER A 8 -18.016 4.736 -8.897 1.00 0.00 H new ATOM 113 N GLY A 9 -17.659 6.043 -4.863 1.00 0.00 N ATOM 114 CA GLY A 9 -17.342 7.390 -4.419 1.00 0.00 C ATOM 115 C GLY A 9 -16.014 7.419 -3.658 1.00 0.00 C ATOM 116 O GLY A 9 -15.375 8.464 -3.558 1.00 0.00 O ATOM 0 H GLY A 9 -18.632 5.768 -4.730 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.287 8.057 -5.280 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.141 7.763 -3.778 1.00 0.00 H new ATOM 120 N TYR A 10 -15.640 6.257 -3.143 1.00 0.00 N ATOM 121 CA TYR A 10 -14.399 6.136 -2.395 1.00 0.00 C ATOM 122 C TYR A 10 -13.276 5.593 -3.280 1.00 0.00 C ATOM 123 O TYR A 10 -12.278 6.273 -3.510 1.00 0.00 O ATOM 124 CB TYR A 10 -14.679 5.132 -1.275 1.00 0.00 C ATOM 125 CG TYR A 10 -13.637 4.018 -1.162 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.459 4.241 -0.479 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.876 2.790 -1.744 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.478 3.193 -0.374 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.894 1.740 -1.637 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.744 1.995 -0.958 1.00 0.00 C ATOM 131 OH TYR A 10 -10.818 1.003 -0.859 1.00 0.00 O ATOM 0 H TYR A 10 -16.173 5.392 -3.228 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.082 7.108 -2.017 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.729 5.666 -0.326 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.659 4.684 -1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.273 5.202 -0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.798 2.616 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.552 3.355 0.157 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.068 0.773 -2.086 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.144 0.204 -1.323 1.00 0.00 H new ATOM 140 N GLU A 11 -13.477 4.371 -3.753 1.00 0.00 N ATOM 141 CA GLU A 11 -12.492 3.730 -4.608 1.00 0.00 C ATOM 142 C GLU A 11 -11.975 4.717 -5.656 1.00 0.00 C ATOM 143 O GLU A 11 -10.803 5.090 -5.635 1.00 0.00 O ATOM 144 CB GLU A 11 -13.076 2.481 -5.272 1.00 0.00 C ATOM 145 CG GLU A 11 -12.043 1.351 -5.319 1.00 0.00 C ATOM 146 CD GLU A 11 -12.671 0.059 -5.846 1.00 0.00 C ATOM 147 OE1 GLU A 11 -13.794 -0.252 -5.397 1.00 0.00 O ATOM 148 OE2 GLU A 11 -12.010 -0.591 -6.685 1.00 0.00 O ATOM 0 H GLU A 11 -14.306 3.809 -3.561 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.651 3.415 -3.990 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -13.957 2.151 -4.722 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.403 2.722 -6.283 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.209 1.642 -5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.637 1.182 -4.322 1.00 0.00 H new ATOM 153 N VAL A 12 -12.873 5.111 -6.546 1.00 0.00 N ATOM 154 CA VAL A 12 -12.521 6.048 -7.600 1.00 0.00 C ATOM 155 C VAL A 12 -11.866 7.284 -6.979 1.00 0.00 C ATOM 156 O VAL A 12 -11.156 8.023 -7.660 1.00 0.00 O ATOM 157 CB VAL A 12 -13.757 6.382 -8.437 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.828 7.063 -7.585 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.384 7.247 -9.644 1.00 0.00 C ATOM 0 H VAL A 12 -13.844 4.799 -6.559 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.795 5.603 -8.281 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.172 5.446 -8.811 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.696 7.290 -8.204 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.125 6.398 -6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.428 7.987 -7.168 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.280 7.470 -10.223 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.933 8.178 -9.299 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.672 6.710 -10.271 1.00 0.00 H new ATOM 169 N HIS A 13 -12.130 7.472 -5.694 1.00 0.00 N ATOM 170 CA HIS A 13 -11.576 8.606 -4.974 1.00 0.00 C ATOM 171 C HIS A 13 -10.175 8.258 -4.468 1.00 0.00 C ATOM 172 O HIS A 13 -9.179 8.755 -4.993 1.00 0.00 O ATOM 173 CB HIS A 13 -12.518 9.051 -3.854 1.00 0.00 C ATOM 174 CG HIS A 13 -13.195 10.376 -4.111 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.369 10.753 -3.483 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.850 11.410 -4.933 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.707 11.959 -3.915 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.763 12.364 -4.815 1.00 0.00 N ATOM 0 H HIS A 13 -12.720 6.858 -5.133 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.480 9.457 -5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.281 8.286 -3.710 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.954 9.117 -2.924 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.887 10.197 -2.803 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.980 11.445 -5.572 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.576 12.523 -3.609 1.00 0.00 H new ATOM 186 N HIS A 14 -10.143 7.406 -3.454 1.00 0.00 N ATOM 187 CA HIS A 14 -8.880 6.984 -2.870 1.00 0.00 C ATOM 188 C HIS A 14 -7.754 7.182 -3.887 1.00 0.00 C ATOM 189 O HIS A 14 -6.808 7.927 -3.634 1.00 0.00 O ATOM 190 CB HIS A 14 -8.972 5.546 -2.358 1.00 0.00 C ATOM 191 CG HIS A 14 -7.858 5.159 -1.414 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.724 5.825 -1.052 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.843 3.958 -0.725 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.054 5.072 -0.188 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.745 3.914 0.015 1.00 0.00 N flip ATOM 0 H HIS A 14 -10.971 6.996 -3.022 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.651 7.602 -2.002 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.927 5.412 -1.851 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.965 4.866 -3.210 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.598 3.188 -0.781 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.115 5.334 0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.466 3.149 0.629 1.00 0.00 H new ATOM 203 N GLN A 15 -7.893 6.501 -5.015 1.00 0.00 N ATOM 204 CA GLN A 15 -6.898 6.591 -6.071 1.00 0.00 C ATOM 205 C GLN A 15 -6.543 8.055 -6.341 1.00 0.00 C ATOM 206 O GLN A 15 -5.601 8.342 -7.077 1.00 0.00 O ATOM 207 CB GLN A 15 -7.388 5.901 -7.345 1.00 0.00 C ATOM 208 CG GLN A 15 -6.210 5.391 -8.179 1.00 0.00 C ATOM 209 CD GLN A 15 -6.145 3.863 -8.160 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.230 3.262 -7.622 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.164 3.270 -8.774 1.00 0.00 N ATOM 0 H GLN A 15 -8.679 5.885 -5.221 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.997 6.074 -5.741 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.041 5.068 -7.084 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.982 6.599 -7.936 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.309 5.741 -9.206 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.279 5.803 -7.790 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.898 3.833 -9.204 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.212 2.252 -8.815 1.00 0.00 H new ATOM 218 N LYS A 16 -7.318 8.940 -5.732 1.00 0.00 N ATOM 219 CA LYS A 16 -7.097 10.367 -5.898 1.00 0.00 C ATOM 220 C LYS A 16 -5.613 10.620 -6.172 1.00 0.00 C ATOM 221 O LYS A 16 -5.264 11.504 -6.952 1.00 0.00 O ATOM 222 CB LYS A 16 -7.641 11.137 -4.693 1.00 0.00 C ATOM 223 CG LYS A 16 -6.503 11.779 -3.894 1.00 0.00 C ATOM 224 CD LYS A 16 -6.455 11.225 -2.469 1.00 0.00 C ATOM 225 CE LYS A 16 -5.414 10.110 -2.349 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.676 9.284 -1.150 1.00 0.00 N ATOM 0 H LYS A 16 -8.099 8.697 -5.123 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.649 10.741 -6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.333 11.908 -5.032 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.206 10.462 -4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.552 11.592 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.640 12.860 -3.864 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.216 12.027 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.437 10.842 -2.191 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.438 9.484 -3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.415 10.542 -2.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.773 9.015 -0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.244 9.829 -0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.196 8.427 -1.426 1.00 0.00 H new ATOM 236 N LEU A 17 -4.779 9.829 -5.513 1.00 0.00 N ATOM 237 CA LEU A 17 -3.340 9.957 -5.674 1.00 0.00 C ATOM 238 C LEU A 17 -2.685 8.590 -5.471 1.00 0.00 C ATOM 239 O LEU A 17 -1.583 8.346 -5.959 1.00 0.00 O ATOM 240 CB LEU A 17 -2.792 11.046 -4.750 1.00 0.00 C ATOM 241 CG LEU A 17 -2.577 12.420 -5.387 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.817 13.539 -4.371 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.192 12.518 -6.030 1.00 0.00 C ATOM 0 H LEU A 17 -5.072 9.097 -4.866 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.097 10.280 -6.686 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.477 11.160 -3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.841 10.704 -4.342 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.310 12.544 -6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.658 14.505 -4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.841 13.482 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.124 13.428 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.066 13.505 -6.475 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.426 12.363 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.095 11.756 -6.804 1.00 0.00 H new ATOM 254 N VAL A 18 -3.391 7.732 -4.748 1.00 0.00 N ATOM 255 CA VAL A 18 -2.892 6.396 -4.474 1.00 0.00 C ATOM 256 C VAL A 18 -2.061 5.912 -5.663 1.00 0.00 C ATOM 257 O VAL A 18 -0.833 5.857 -5.586 1.00 0.00 O ATOM 258 CB VAL A 18 -4.056 5.461 -4.140 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.594 4.309 -3.246 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.209 6.230 -3.492 1.00 0.00 C ATOM 0 H VAL A 18 -4.305 7.937 -4.344 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.238 6.405 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.422 5.034 -5.074 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.440 3.659 -3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.822 3.736 -3.760 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.190 4.709 -2.316 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.023 5.542 -3.265 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.862 6.698 -2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.565 6.999 -4.178 1.00 0.00 H new ATOM 270 N PHE A 19 -2.761 5.575 -6.737 1.00 0.00 N ATOM 271 CA PHE A 19 -2.101 5.098 -7.940 1.00 0.00 C ATOM 272 C PHE A 19 -0.900 5.977 -8.292 1.00 0.00 C ATOM 273 O PHE A 19 0.011 5.538 -8.993 1.00 0.00 O ATOM 274 CB PHE A 19 -3.127 5.180 -9.073 1.00 0.00 C ATOM 275 CG PHE A 19 -3.435 6.606 -9.531 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.632 7.588 -8.611 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.515 6.893 -10.858 1.00 0.00 C ATOM 278 CE1 PHE A 19 -3.919 8.913 -9.036 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.803 8.217 -11.283 1.00 0.00 C ATOM 280 CZ PHE A 19 -3.998 9.200 -10.363 1.00 0.00 C ATOM 0 H PHE A 19 -3.778 5.623 -6.799 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.740 4.081 -7.789 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.759 4.607 -9.924 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.053 4.706 -8.746 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.570 7.361 -7.557 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.359 6.113 -11.589 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.074 9.693 -8.305 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.867 8.444 -12.337 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.215 10.207 -10.686 1.00 0.00 H new ATOM 289 N PHE A 20 -0.934 7.203 -7.789 1.00 0.00 N ATOM 290 CA PHE A 20 0.140 8.147 -8.042 1.00 0.00 C ATOM 291 C PHE A 20 1.229 8.037 -6.972 1.00 0.00 C ATOM 292 O PHE A 20 2.355 7.646 -7.267 1.00 0.00 O ATOM 293 CB PHE A 20 -0.473 9.548 -7.988 1.00 0.00 C ATOM 294 CG PHE A 20 0.261 10.582 -8.843 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.613 10.519 -8.975 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.438 11.564 -9.471 1.00 0.00 C ATOM 297 CE1 PHE A 20 2.295 11.479 -9.768 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.244 12.524 -10.265 1.00 0.00 C ATOM 299 CZ PHE A 20 1.597 12.461 -10.397 1.00 0.00 C ATOM 0 H PHE A 20 -1.690 7.564 -7.207 1.00 0.00 H new ATOM 0 HA PHE A 20 0.597 7.941 -9.010 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.511 9.492 -8.316 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.483 9.889 -6.953 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.168 9.738 -8.476 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.512 11.614 -9.366 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.369 11.429 -9.871 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.311 13.304 -10.764 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.116 13.191 -11.001 1.00 0.00 H new ATOM 308 N ALA A 21 0.852 8.390 -5.752 1.00 0.00 N ATOM 309 CA ALA A 21 1.781 8.336 -4.636 1.00 0.00 C ATOM 310 C ALA A 21 2.187 6.883 -4.386 1.00 0.00 C ATOM 311 O ALA A 21 3.310 6.611 -3.965 1.00 0.00 O ATOM 312 CB ALA A 21 1.141 8.983 -3.406 1.00 0.00 C ATOM 0 H ALA A 21 -0.085 8.715 -5.512 1.00 0.00 H new ATOM 0 HA ALA A 21 2.687 8.897 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.838 8.942 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.899 10.023 -3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.229 8.446 -3.145 1.00 0.00 H new ATOM 318 N GLU A 22 1.249 5.985 -4.655 1.00 0.00 N ATOM 319 CA GLU A 22 1.495 4.566 -4.465 1.00 0.00 C ATOM 320 C GLU A 22 2.406 4.032 -5.571 1.00 0.00 C ATOM 321 O GLU A 22 3.031 2.984 -5.414 1.00 0.00 O ATOM 322 CB GLU A 22 0.182 3.784 -4.411 1.00 0.00 C ATOM 323 CG GLU A 22 0.297 2.583 -3.469 1.00 0.00 C ATOM 324 CD GLU A 22 1.724 2.031 -3.456 1.00 0.00 C ATOM 325 OE1 GLU A 22 2.512 2.514 -2.614 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.994 1.140 -4.290 1.00 0.00 O ATOM 0 H GLU A 22 0.318 6.214 -5.003 1.00 0.00 H new ATOM 0 HA GLU A 22 2.000 4.430 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.622 4.439 -4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.083 3.442 -5.411 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.008 2.879 -2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.396 1.802 -3.783 1.00 0.00 H new ATOM 331 N ASP A 23 2.453 4.775 -6.667 1.00 0.00 N ATOM 332 CA ASP A 23 3.276 4.390 -7.801 1.00 0.00 C ATOM 333 C ASP A 23 4.694 4.931 -7.603 1.00 0.00 C ATOM 334 O ASP A 23 5.666 4.189 -7.715 1.00 0.00 O ATOM 335 CB ASP A 23 2.726 4.970 -9.105 1.00 0.00 C ATOM 336 CG ASP A 23 1.891 4.000 -9.943 1.00 0.00 C ATOM 337 OD1 ASP A 23 2.016 2.781 -9.693 1.00 0.00 O ATOM 338 OD2 ASP A 23 1.146 4.498 -10.814 1.00 0.00 O ATOM 0 H ASP A 23 1.933 5.643 -6.794 1.00 0.00 H new ATOM 0 HA ASP A 23 3.275 3.302 -7.863 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.115 5.841 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.562 5.322 -9.710 1.00 0.00 H new ATOM 342 N VAL A 24 4.764 6.221 -7.311 1.00 0.00 N ATOM 343 CA VAL A 24 6.046 6.872 -7.096 1.00 0.00 C ATOM 344 C VAL A 24 6.835 6.094 -6.042 1.00 0.00 C ATOM 345 O VAL A 24 7.922 5.590 -6.321 1.00 0.00 O ATOM 346 CB VAL A 24 5.833 8.340 -6.722 1.00 0.00 C ATOM 347 CG1 VAL A 24 4.858 8.470 -5.548 1.00 0.00 C ATOM 348 CG2 VAL A 24 7.165 9.025 -6.409 1.00 0.00 C ATOM 0 H VAL A 24 3.954 6.834 -7.218 1.00 0.00 H new ATOM 0 HA VAL A 24 6.635 6.868 -8.013 1.00 0.00 H new ATOM 0 HB VAL A 24 5.392 8.845 -7.581 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.724 9.523 -5.302 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.897 8.036 -5.824 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.259 7.943 -4.682 1.00 0.00 H new ATOM 0 HG21 VAL A 24 6.985 10.067 -6.146 1.00 0.00 H new ATOM 0 HG22 VAL A 24 7.647 8.518 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 24 7.813 8.978 -7.284 1.00 0.00 H new ATOM 358 N GLY A 25 6.261 6.023 -4.850 1.00 0.00 N ATOM 359 CA GLY A 25 6.897 5.316 -3.751 1.00 0.00 C ATOM 360 C GLY A 25 7.062 3.831 -4.078 1.00 0.00 C ATOM 361 O GLY A 25 7.891 3.148 -3.478 1.00 0.00 O ATOM 0 H GLY A 25 5.361 6.444 -4.621 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.872 5.757 -3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.299 5.429 -2.847 1.00 0.00 H new ATOM 365 N SER A 26 6.260 3.373 -5.029 1.00 0.00 N ATOM 366 CA SER A 26 6.306 1.981 -5.441 1.00 0.00 C ATOM 367 C SER A 26 7.752 1.564 -5.715 1.00 0.00 C ATOM 368 O SER A 26 8.279 0.668 -5.059 1.00 0.00 O ATOM 369 CB SER A 26 5.442 1.746 -6.682 1.00 0.00 C ATOM 370 OG SER A 26 6.217 1.733 -7.877 1.00 0.00 O ATOM 0 H SER A 26 5.575 3.942 -5.526 1.00 0.00 H new ATOM 0 HA SER A 26 5.906 1.371 -4.631 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.914 0.798 -6.582 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.685 2.527 -6.750 1.00 0.00 H new ATOM 0 HG SER A 26 6.416 2.654 -8.148 1.00 0.00 H new