USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=7 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= -1.78 F(o=-3.9!,f=-1.8) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0333) 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= -1.38! C(o=-1.4!,f=-4.8!) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.276 F(o=-1.3,f=-0.28) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ASP A 7 -19.701 2.350 -3.751 1.00 0.00 N ATOM 93 CA ASP A 7 -18.374 2.382 -3.160 1.00 0.00 C ATOM 94 C ASP A 7 -17.448 3.221 -4.043 1.00 0.00 C ATOM 95 O ASP A 7 -16.497 3.827 -3.553 1.00 0.00 O ATOM 96 CB ASP A 7 -17.782 0.977 -3.053 1.00 0.00 C ATOM 97 CG ASP A 7 -17.644 0.440 -1.628 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.622 0.593 -0.865 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.560 -0.112 -1.332 1.00 0.00 O ATOM 0 HA ASP A 7 -18.461 2.811 -2.162 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -18.407 0.291 -3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -16.798 0.977 -3.522 1.00 0.00 H new ATOM 103 N SER A 8 -17.758 3.228 -5.331 1.00 0.00 N ATOM 104 CA SER A 8 -16.964 3.980 -6.287 1.00 0.00 C ATOM 105 C SER A 8 -16.583 5.339 -5.697 1.00 0.00 C ATOM 106 O SER A 8 -15.412 5.715 -5.701 1.00 0.00 O ATOM 107 CB SER A 8 -17.722 4.167 -7.604 1.00 0.00 C ATOM 108 OG SER A 8 -17.179 5.229 -8.385 1.00 0.00 O ATOM 0 H SER A 8 -18.548 2.725 -5.735 1.00 0.00 H new ATOM 0 HA SER A 8 -16.056 3.415 -6.497 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.687 3.241 -8.177 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.771 4.372 -7.393 1.00 0.00 H new ATOM 0 HG SER A 8 -17.688 5.316 -9.218 1.00 0.00 H new ATOM 113 N GLY A 9 -17.595 6.039 -5.204 1.00 0.00 N ATOM 114 CA GLY A 9 -17.380 7.347 -4.611 1.00 0.00 C ATOM 115 C GLY A 9 -16.102 7.367 -3.771 1.00 0.00 C ATOM 116 O GLY A 9 -15.497 8.419 -3.578 1.00 0.00 O ATOM 0 H GLY A 9 -18.565 5.724 -5.203 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.314 8.100 -5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.233 7.612 -3.987 1.00 0.00 H new ATOM 120 N TYR A 10 -15.730 6.188 -3.292 1.00 0.00 N ATOM 121 CA TYR A 10 -14.535 6.056 -2.477 1.00 0.00 C ATOM 122 C TYR A 10 -13.359 5.538 -3.307 1.00 0.00 C ATOM 123 O TYR A 10 -12.329 6.205 -3.414 1.00 0.00 O ATOM 124 CB TYR A 10 -14.872 5.026 -1.396 1.00 0.00 C ATOM 125 CG TYR A 10 -13.862 3.882 -1.289 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.736 4.028 -0.504 1.00 0.00 C ATOM 127 CD2 TYR A 10 -14.077 2.705 -1.977 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.784 2.951 -0.403 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.125 1.629 -1.877 1.00 0.00 C ATOM 130 CZ TYR A 10 -12.026 1.805 -1.095 1.00 0.00 C ATOM 131 OH TYR A 10 -11.128 0.789 -0.999 1.00 0.00 O ATOM 0 H TYR A 10 -16.235 5.317 -3.453 1.00 0.00 H new ATOM 0 HA TYR A 10 -14.248 7.021 -2.060 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.935 5.533 -0.433 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.858 4.609 -1.601 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.569 4.949 0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.959 2.591 -2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.899 3.051 0.208 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.280 0.703 -2.411 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.430 0.033 -1.545 1.00 0.00 H new ATOM 140 N GLU A 11 -13.550 4.357 -3.874 1.00 0.00 N ATOM 141 CA GLU A 11 -12.517 3.743 -4.691 1.00 0.00 C ATOM 142 C GLU A 11 -11.903 4.777 -5.636 1.00 0.00 C ATOM 143 O GLU A 11 -10.785 5.237 -5.416 1.00 0.00 O ATOM 144 CB GLU A 11 -13.073 2.549 -5.471 1.00 0.00 C ATOM 145 CG GLU A 11 -12.103 1.367 -5.427 1.00 0.00 C ATOM 146 CD GLU A 11 -11.999 0.692 -6.797 1.00 0.00 C ATOM 147 OE1 GLU A 11 -12.988 0.790 -7.555 1.00 0.00 O ATOM 148 OE2 GLU A 11 -10.932 0.094 -7.055 1.00 0.00 O ATOM 0 H GLU A 11 -14.405 3.808 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.732 3.371 -4.032 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.034 2.251 -5.051 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.253 2.838 -6.506 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.118 1.712 -5.112 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -12.440 0.643 -4.685 1.00 0.00 H new ATOM 153 N VAL A 12 -12.664 5.114 -6.668 1.00 0.00 N ATOM 154 CA VAL A 12 -12.209 6.086 -7.647 1.00 0.00 C ATOM 155 C VAL A 12 -11.598 7.287 -6.922 1.00 0.00 C ATOM 156 O VAL A 12 -10.709 7.951 -7.454 1.00 0.00 O ATOM 157 CB VAL A 12 -13.362 6.472 -8.575 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.540 7.040 -7.781 1.00 0.00 C ATOM 159 CG2 VAL A 12 -12.896 7.460 -9.646 1.00 0.00 C ATOM 0 H VAL A 12 -13.592 4.731 -6.847 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.431 5.657 -8.278 1.00 0.00 H new ATOM 0 HB VAL A 12 -13.703 5.567 -9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.346 7.306 -8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -14.897 6.291 -7.074 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.218 7.928 -7.237 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -13.735 7.718 -10.293 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.515 8.362 -9.168 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.105 7.004 -10.242 1.00 0.00 H new ATOM 169 N HIS A 13 -12.098 7.528 -5.719 1.00 0.00 N ATOM 170 CA HIS A 13 -11.612 8.637 -4.916 1.00 0.00 C ATOM 171 C HIS A 13 -10.219 8.309 -4.377 1.00 0.00 C ATOM 172 O HIS A 13 -9.225 8.877 -4.828 1.00 0.00 O ATOM 173 CB HIS A 13 -12.610 8.983 -3.807 1.00 0.00 C ATOM 174 CG HIS A 13 -13.268 10.332 -3.974 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.471 10.658 -3.372 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.878 11.433 -4.678 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.782 11.901 -3.707 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.794 12.380 -4.516 1.00 0.00 N ATOM 0 H HIS A 13 -12.834 6.974 -5.281 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.523 9.528 -5.537 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.382 8.215 -3.774 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -12.094 8.958 -2.847 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -15.024 10.045 -2.773 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.977 11.520 -5.267 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.664 12.441 -3.394 1.00 0.00 H new ATOM 186 N HIS A 14 -10.189 7.394 -3.420 1.00 0.00 N ATOM 187 CA HIS A 14 -8.934 6.982 -2.816 1.00 0.00 C ATOM 188 C HIS A 14 -7.794 7.176 -3.818 1.00 0.00 C ATOM 189 O HIS A 14 -6.813 7.857 -3.524 1.00 0.00 O ATOM 190 CB HIS A 14 -9.026 5.547 -2.293 1.00 0.00 C ATOM 191 CG HIS A 14 -7.941 5.181 -1.308 1.00 0.00 C ATOM 192 ND1 HIS A 14 -6.786 5.825 -0.975 1.00 0.00 N flip ATOM 193 CD2 HIS A 14 -7.981 4.028 -0.543 1.00 0.00 C flip ATOM 194 CE1 HIS A 14 -6.155 5.107 -0.054 1.00 0.00 C flip ATOM 195 NE2 HIS A 14 -6.894 3.992 0.213 1.00 0.00 N flip ATOM 0 H HIS A 14 -11.015 6.926 -3.047 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.721 7.609 -1.950 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.997 5.406 -1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -8.982 4.860 -3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -8.765 3.285 -0.560 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.213 5.363 0.407 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.652 3.258 0.879 1.00 0.00 H new ATOM 203 N GLN A 15 -7.961 6.564 -4.980 1.00 0.00 N ATOM 204 CA GLN A 15 -6.959 6.660 -6.028 1.00 0.00 C ATOM 205 C GLN A 15 -6.572 8.122 -6.260 1.00 0.00 C ATOM 206 O GLN A 15 -5.623 8.409 -6.988 1.00 0.00 O ATOM 207 CB GLN A 15 -7.453 6.011 -7.322 1.00 0.00 C ATOM 208 CG GLN A 15 -6.526 4.873 -7.754 1.00 0.00 C ATOM 209 CD GLN A 15 -7.259 3.531 -7.733 1.00 0.00 C ATOM 210 OE1 GLN A 15 -8.178 3.431 -6.777 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -7.007 2.644 -8.532 1.00 0.00 N flip ATOM 0 H GLN A 15 -8.776 5.999 -5.220 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.071 6.116 -5.705 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.463 5.627 -7.178 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.507 6.761 -8.111 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.147 5.069 -8.757 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.663 4.830 -7.090 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.289 2.786 -9.242 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.515 1.760 -8.490 1.00 0.00 H new ATOM 218 N LYS A 16 -7.329 9.009 -5.628 1.00 0.00 N ATOM 219 CA LYS A 16 -7.077 10.433 -5.757 1.00 0.00 C ATOM 220 C LYS A 16 -5.597 10.659 -6.071 1.00 0.00 C ATOM 221 O LYS A 16 -5.252 11.552 -6.845 1.00 0.00 O ATOM 222 CB LYS A 16 -7.562 11.178 -4.512 1.00 0.00 C ATOM 223 CG LYS A 16 -6.382 11.699 -3.690 1.00 0.00 C ATOM 224 CD LYS A 16 -6.338 11.036 -2.312 1.00 0.00 C ATOM 225 CE LYS A 16 -5.305 9.907 -2.280 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.447 9.110 -1.041 1.00 0.00 N ATOM 0 H LYS A 16 -8.116 8.768 -5.026 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.646 10.846 -6.590 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.200 12.011 -4.808 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.171 10.513 -3.900 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.450 11.504 -4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.463 12.780 -3.575 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.093 11.780 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.323 10.640 -2.063 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.434 9.263 -3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.300 10.324 -2.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.696 8.391 -1.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.369 9.736 -0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.376 8.642 -1.034 1.00 0.00 H new ATOM 236 N LEU A 17 -4.761 9.836 -5.454 1.00 0.00 N ATOM 237 CA LEU A 17 -3.326 9.936 -5.658 1.00 0.00 C ATOM 238 C LEU A 17 -2.693 8.554 -5.482 1.00 0.00 C ATOM 239 O LEU A 17 -1.679 8.247 -6.106 1.00 0.00 O ATOM 240 CB LEU A 17 -2.727 11.007 -4.744 1.00 0.00 C ATOM 241 CG LEU A 17 -2.510 12.384 -5.377 1.00 0.00 C ATOM 242 CD1 LEU A 17 -3.121 13.489 -4.512 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.027 12.629 -5.657 1.00 0.00 C ATOM 0 H LEU A 17 -5.050 9.097 -4.813 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.108 10.261 -6.676 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.380 11.125 -3.879 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.769 10.645 -4.372 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.027 12.405 -6.336 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.952 14.456 -4.985 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.192 13.318 -4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.654 13.480 -3.527 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.899 13.614 -6.107 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.468 12.581 -4.723 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.655 11.867 -6.342 1.00 0.00 H new ATOM 254 N VAL A 18 -3.319 7.757 -4.628 1.00 0.00 N ATOM 255 CA VAL A 18 -2.830 6.415 -4.360 1.00 0.00 C ATOM 256 C VAL A 18 -2.093 5.891 -5.596 1.00 0.00 C ATOM 257 O VAL A 18 -0.864 5.809 -5.601 1.00 0.00 O ATOM 258 CB VAL A 18 -3.988 5.512 -3.929 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.540 4.528 -2.846 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.182 6.342 -3.455 1.00 0.00 C ATOM 0 H VAL A 18 -4.161 8.015 -4.113 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.118 6.425 -3.534 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.305 4.934 -4.797 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.381 3.898 -2.557 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.734 3.904 -3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.185 5.081 -1.976 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.991 5.677 -3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.884 6.957 -2.606 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.523 6.985 -4.266 1.00 0.00 H new ATOM 270 N PHE A 19 -2.872 5.550 -6.612 1.00 0.00 N ATOM 271 CA PHE A 19 -2.307 5.038 -7.848 1.00 0.00 C ATOM 272 C PHE A 19 -1.113 5.882 -8.298 1.00 0.00 C ATOM 273 O PHE A 19 -0.244 5.399 -9.022 1.00 0.00 O ATOM 274 CB PHE A 19 -3.406 5.122 -8.910 1.00 0.00 C ATOM 275 CG PHE A 19 -3.691 6.545 -9.399 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.812 7.560 -8.501 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.824 6.792 -10.729 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.076 8.879 -8.955 1.00 0.00 C ATOM 279 CE2 PHE A 19 -4.088 8.112 -11.182 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.209 9.128 -10.285 1.00 0.00 C ATOM 0 H PHE A 19 -3.890 5.618 -6.604 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.959 4.015 -7.702 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.121 4.506 -9.763 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.324 4.698 -8.503 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.707 7.363 -7.444 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.729 5.985 -11.441 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.171 9.686 -8.243 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.193 8.309 -12.239 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.411 10.132 -10.629 1.00 0.00 H new ATOM 289 N PHE A 20 -1.109 7.128 -7.850 1.00 0.00 N ATOM 290 CA PHE A 20 -0.036 8.045 -8.198 1.00 0.00 C ATOM 291 C PHE A 20 1.118 7.940 -7.199 1.00 0.00 C ATOM 292 O PHE A 20 2.199 7.463 -7.542 1.00 0.00 O ATOM 293 CB PHE A 20 -0.619 9.459 -8.141 1.00 0.00 C ATOM 294 CG PHE A 20 0.080 10.457 -9.065 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.332 10.195 -9.529 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.551 11.607 -9.425 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.980 11.121 -10.388 1.00 0.00 C ATOM 298 CE2 PHE A 20 0.098 12.535 -10.283 1.00 0.00 C ATOM 299 CZ PHE A 20 1.349 12.272 -10.746 1.00 0.00 C ATOM 0 H PHE A 20 -1.831 7.525 -7.249 1.00 0.00 H new ATOM 0 HA PHE A 20 0.352 7.806 -9.188 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.676 9.416 -8.403 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.559 9.825 -7.116 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.833 9.282 -9.244 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -1.545 11.815 -9.059 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.973 10.912 -10.757 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.402 13.449 -10.567 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.842 12.977 -11.398 1.00 0.00 H new ATOM 308 N ALA A 21 0.850 8.395 -5.984 1.00 0.00 N ATOM 309 CA ALA A 21 1.854 8.359 -4.934 1.00 0.00 C ATOM 310 C ALA A 21 2.278 6.910 -4.689 1.00 0.00 C ATOM 311 O ALA A 21 3.465 6.623 -4.543 1.00 0.00 O ATOM 312 CB ALA A 21 1.297 9.025 -3.672 1.00 0.00 C ATOM 0 H ALA A 21 -0.047 8.790 -5.703 1.00 0.00 H new ATOM 0 HA ALA A 21 2.742 8.916 -5.233 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.050 8.998 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.038 10.061 -3.891 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.406 8.490 -3.341 1.00 0.00 H new ATOM 318 N GLU A 22 1.285 6.034 -4.652 1.00 0.00 N ATOM 319 CA GLU A 22 1.540 4.622 -4.427 1.00 0.00 C ATOM 320 C GLU A 22 2.554 4.097 -5.446 1.00 0.00 C ATOM 321 O GLU A 22 3.320 3.182 -5.150 1.00 0.00 O ATOM 322 CB GLU A 22 0.242 3.813 -4.482 1.00 0.00 C ATOM 323 CG GLU A 22 0.393 2.483 -3.744 1.00 0.00 C ATOM 324 CD GLU A 22 1.084 2.678 -2.393 1.00 0.00 C ATOM 325 OE1 GLU A 22 0.769 3.696 -1.738 1.00 0.00 O ATOM 326 OE2 GLU A 22 1.910 1.808 -2.044 1.00 0.00 O ATOM 0 H GLU A 22 0.302 6.275 -4.774 1.00 0.00 H new ATOM 0 HA GLU A 22 1.961 4.505 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.569 4.390 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.031 3.627 -5.521 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.589 2.034 -3.592 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.970 1.788 -4.354 1.00 0.00 H new ATOM 331 N ASP A 23 2.528 4.702 -6.626 1.00 0.00 N ATOM 332 CA ASP A 23 3.434 4.306 -7.689 1.00 0.00 C ATOM 333 C ASP A 23 4.803 4.950 -7.452 1.00 0.00 C ATOM 334 O ASP A 23 5.830 4.279 -7.535 1.00 0.00 O ATOM 335 CB ASP A 23 2.922 4.776 -9.053 1.00 0.00 C ATOM 336 CG ASP A 23 3.241 3.840 -10.220 1.00 0.00 C ATOM 337 OD1 ASP A 23 4.228 3.084 -10.088 1.00 0.00 O ATOM 338 OD2 ASP A 23 2.492 3.902 -11.218 1.00 0.00 O ATOM 0 H ASP A 23 1.893 5.463 -6.868 1.00 0.00 H new ATOM 0 HA ASP A 23 3.504 3.218 -7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.841 4.904 -8.994 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.348 5.756 -9.266 1.00 0.00 H new ATOM 342 N VAL A 24 4.771 6.242 -7.162 1.00 0.00 N ATOM 343 CA VAL A 24 5.995 6.983 -6.912 1.00 0.00 C ATOM 344 C VAL A 24 6.307 6.954 -5.415 1.00 0.00 C ATOM 345 O VAL A 24 7.176 6.204 -4.972 1.00 0.00 O ATOM 346 CB VAL A 24 5.871 8.402 -7.470 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.747 8.583 -8.711 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.411 8.745 -7.774 1.00 0.00 C ATOM 0 H VAL A 24 3.916 6.795 -7.095 1.00 0.00 H new ATOM 0 HA VAL A 24 6.835 6.518 -7.428 1.00 0.00 H new ATOM 0 HB VAL A 24 6.226 9.094 -6.707 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.640 9.600 -9.087 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.790 8.401 -8.450 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.437 7.877 -9.481 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.350 9.759 -8.169 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.018 8.044 -8.511 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.823 8.677 -6.859 1.00 0.00 H new ATOM 358 N GLY A 25 5.581 7.781 -4.676 1.00 0.00 N ATOM 359 CA GLY A 25 5.770 7.860 -3.237 1.00 0.00 C ATOM 360 C GLY A 25 6.097 6.485 -2.650 1.00 0.00 C ATOM 361 O GLY A 25 6.814 6.384 -1.658 1.00 0.00 O ATOM 0 H GLY A 25 4.861 8.402 -5.047 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.577 8.557 -3.010 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.868 8.254 -2.769 1.00 0.00 H new ATOM 365 N SER A 26 5.553 5.459 -3.291 1.00 0.00 N ATOM 366 CA SER A 26 5.778 4.096 -2.845 1.00 0.00 C ATOM 367 C SER A 26 6.223 3.226 -4.023 1.00 0.00 C ATOM 368 O SER A 26 5.584 2.222 -4.334 1.00 0.00 O ATOM 369 CB SER A 26 4.520 3.511 -2.201 1.00 0.00 C ATOM 370 OG SER A 26 4.587 3.537 -0.778 1.00 0.00 O ATOM 0 H SER A 26 4.958 5.546 -4.115 1.00 0.00 H new ATOM 0 HA SER A 26 6.566 4.110 -2.092 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.648 4.074 -2.533 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.384 2.484 -2.539 1.00 0.00 H new ATOM 0 HG SER A 26 3.765 3.157 -0.405 1.00 0.00 H new