USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 156 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 LYS N :NH3+ -150:sc= -1.21 (180deg=-1.94) USER MOD Single : A 1 LYS NZ :NH3+ 158:sc= -0.0286 (180deg=-0.364) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.8! C(o=-1.8!,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.887 -0.247 4.497 1.00 0.67 N ATOM 2 CA LYS A 1 -13.197 -0.938 3.372 1.00 0.47 C ATOM 3 C LYS A 1 -11.868 -1.515 3.865 1.00 0.39 C ATOM 4 O LYS A 1 -11.571 -1.492 5.043 1.00 0.49 O ATOM 5 CB LYS A 1 -12.933 0.061 2.244 1.00 0.51 C ATOM 6 CG LYS A 1 -14.167 0.943 2.041 1.00 0.67 C ATOM 7 CD LYS A 1 -15.394 0.060 1.801 1.00 1.46 C ATOM 8 CE LYS A 1 -16.532 0.908 1.231 1.00 1.94 C ATOM 9 NZ LYS A 1 -16.229 1.260 -0.186 1.00 2.80 N ATOM 0 H1 LYS A 1 -14.916 -0.305 4.361 1.00 0.67 H new ATOM 0 H2 LYS A 1 -13.631 -0.705 5.395 1.00 0.67 H new ATOM 0 H3 LYS A 1 -13.596 0.751 4.522 1.00 0.67 H new ATOM 0 HA LYS A 1 -13.828 -1.746 3.001 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -12.068 0.678 2.486 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -12.697 -0.470 1.322 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -14.325 1.572 2.917 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -14.014 1.610 1.192 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -15.146 -0.745 1.110 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -15.707 -0.407 2.735 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -17.472 0.359 1.287 1.00 1.94 H new ATOM 0 HE3 LYS A 1 -16.656 1.815 1.823 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -17.112 1.496 -0.682 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -15.589 2.079 -0.211 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -15.774 0.451 -0.655 1.00 2.80 H new ATOM 25 N VAL A 2 -11.065 -2.028 2.974 1.00 0.27 N ATOM 26 CA VAL A 2 -9.758 -2.601 3.391 1.00 0.27 C ATOM 27 C VAL A 2 -8.837 -2.690 2.174 1.00 0.25 C ATOM 28 O VAL A 2 -7.899 -3.461 2.142 1.00 0.33 O ATOM 29 CB VAL A 2 -9.979 -3.996 3.992 1.00 0.39 C ATOM 30 CG1 VAL A 2 -10.290 -4.996 2.875 1.00 1.27 C ATOM 31 CG2 VAL A 2 -8.720 -4.445 4.744 1.00 1.44 C ATOM 0 H VAL A 2 -11.260 -2.074 1.974 1.00 0.27 H new ATOM 0 HA VAL A 2 -9.296 -1.962 4.144 1.00 0.27 H new ATOM 0 HB VAL A 2 -10.818 -3.955 4.687 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -10.446 -5.985 3.305 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -11.191 -4.683 2.347 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -9.454 -5.032 2.176 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -8.883 -5.436 5.168 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -7.877 -4.480 4.054 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -8.503 -3.739 5.545 1.00 1.44 H new ATOM 41 N GLY A 3 -9.094 -1.889 1.180 1.00 0.21 N ATOM 42 CA GLY A 3 -8.239 -1.893 -0.038 1.00 0.27 C ATOM 43 C GLY A 3 -7.872 -0.450 -0.354 1.00 0.28 C ATOM 44 O GLY A 3 -7.683 -0.073 -1.493 1.00 0.37 O ATOM 0 H GLY A 3 -9.868 -1.225 1.159 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -7.341 -2.488 0.128 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -8.770 -2.344 -0.876 1.00 0.27 H new ATOM 48 N PHE A 4 -7.785 0.365 0.664 1.00 0.22 N ATOM 49 CA PHE A 4 -7.444 1.797 0.456 1.00 0.30 C ATOM 50 C PHE A 4 -6.367 2.198 1.461 1.00 0.28 C ATOM 51 O PHE A 4 -6.267 3.339 1.867 1.00 0.35 O ATOM 52 CB PHE A 4 -8.699 2.643 0.678 1.00 0.34 C ATOM 53 CG PHE A 4 -9.081 2.612 2.140 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.592 1.438 2.705 1.00 1.38 C ATOM 55 CD2 PHE A 4 -8.922 3.758 2.930 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.946 1.410 4.060 1.00 1.50 C ATOM 57 CE2 PHE A 4 -9.276 3.730 4.285 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.787 2.556 4.850 1.00 0.57 C ATOM 0 H PHE A 4 -7.937 0.095 1.636 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.074 1.955 -0.557 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.518 3.670 0.361 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.519 2.262 0.070 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.713 0.554 2.097 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -8.526 4.663 2.494 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -10.342 0.505 4.496 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -9.155 4.614 4.893 1.00 0.91 H new ATOM 0 HZ PHE A 4 -10.059 2.533 5.895 1.00 0.57 H new ATOM 68 N PHE A 5 -5.558 1.258 1.859 1.00 0.25 N ATOM 69 CA PHE A 5 -4.475 1.548 2.831 1.00 0.29 C ATOM 70 C PHE A 5 -3.261 0.760 2.395 1.00 0.32 C ATOM 71 O PHE A 5 -2.138 1.213 2.450 1.00 0.49 O ATOM 72 CB PHE A 5 -4.919 1.111 4.228 1.00 0.30 C ATOM 73 CG PHE A 5 -4.614 -0.352 4.450 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.309 -0.756 4.753 1.00 0.71 C ATOM 75 CD2 PHE A 5 -5.639 -1.298 4.367 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.030 -2.111 4.971 1.00 0.75 C ATOM 77 CE2 PHE A 5 -5.363 -2.652 4.589 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.058 -3.059 4.892 1.00 0.60 C ATOM 0 H PHE A 5 -5.604 0.288 1.546 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.244 2.613 2.863 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.411 1.712 4.982 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -5.988 1.287 4.347 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.518 -0.024 4.819 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -6.645 -0.984 4.131 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.022 -2.425 5.200 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.156 -3.382 4.527 1.00 0.95 H new ATOM 0 HZ PHE A 5 -3.844 -4.103 5.065 1.00 0.60 H new ATOM 88 N LYS A 6 -3.511 -0.421 1.943 1.00 0.26 N ATOM 89 CA LYS A 6 -2.440 -1.298 1.461 1.00 0.28 C ATOM 90 C LYS A 6 -2.058 -0.838 0.055 1.00 0.26 C ATOM 91 O LYS A 6 -1.499 -1.576 -0.731 1.00 0.31 O ATOM 92 CB LYS A 6 -3.013 -2.707 1.424 1.00 0.32 C ATOM 93 CG LYS A 6 -1.981 -3.690 0.866 1.00 0.41 C ATOM 94 CD LYS A 6 -2.341 -5.119 1.289 1.00 0.42 C ATOM 95 CE LYS A 6 -2.171 -5.289 2.805 1.00 1.18 C ATOM 96 NZ LYS A 6 -1.370 -6.516 3.078 1.00 1.84 N ATOM 0 H LYS A 6 -4.446 -0.825 1.887 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.555 -1.270 2.097 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.309 -3.012 2.428 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -3.912 -2.725 0.807 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.950 -3.620 -0.221 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.986 -3.433 1.231 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -3.370 -5.340 1.005 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.705 -5.831 0.763 1.00 0.42 H new ATOM 0 HE2 LYS A 6 -1.674 -4.415 3.227 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -3.147 -5.364 3.286 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 -1.254 -6.633 4.105 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -1.862 -7.345 2.688 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.435 -6.427 2.632 1.00 1.84 H new ATOM 110 N ARG A 7 -2.398 0.382 -0.275 1.00 0.23 N ATOM 111 CA ARG A 7 -2.109 0.905 -1.640 1.00 0.22 C ATOM 112 C ARG A 7 -1.431 2.266 -1.576 1.00 0.17 C ATOM 113 O ARG A 7 -0.348 2.464 -2.078 1.00 0.15 O ATOM 114 CB ARG A 7 -3.428 1.082 -2.388 1.00 0.25 C ATOM 115 CG ARG A 7 -4.350 -0.103 -2.118 1.00 0.75 C ATOM 116 CD ARG A 7 -3.921 -1.257 -3.005 1.00 0.27 C ATOM 117 NE ARG A 7 -4.118 -0.846 -4.419 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.618 -1.562 -5.389 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.955 -2.654 -5.120 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.779 -1.186 -6.628 1.00 2.18 N ATOM 0 H ARG A 7 -2.866 1.040 0.348 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.451 0.197 -2.143 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.911 2.007 -2.074 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.239 1.169 -3.458 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.298 -0.392 -1.068 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.386 0.168 -2.323 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.876 -1.509 -2.823 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.508 -2.148 -2.782 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.647 -0.000 -4.633 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.828 -2.948 -4.152 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.564 -3.213 -5.878 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.296 -0.332 -6.839 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.388 -1.746 -7.386 1.00 2.18 H new ATOM 134 N ASN A 8 -2.111 3.215 -1.025 1.00 0.18 N ATOM 135 CA ASN A 8 -1.585 4.602 -0.975 1.00 0.17 C ATOM 136 C ASN A 8 -0.509 4.791 0.097 1.00 0.15 C ATOM 137 O ASN A 8 0.409 5.570 -0.066 1.00 0.15 O ATOM 138 CB ASN A 8 -2.750 5.524 -0.647 1.00 0.20 C ATOM 139 CG ASN A 8 -3.593 4.894 0.460 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.132 4.731 1.572 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.816 4.531 0.202 1.00 0.53 N ATOM 0 H ASN A 8 -3.028 3.091 -0.597 1.00 0.18 H new ATOM 0 HA ASN A 8 -1.129 4.826 -1.939 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.380 6.498 -0.329 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.360 5.689 -1.535 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.388 4.109 0.934 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.202 4.668 -0.732 1.00 0.53 H new ATOM 148 N ARG A 9 -0.642 4.140 1.203 1.00 0.16 N ATOM 149 CA ARG A 9 0.336 4.333 2.307 1.00 0.17 C ATOM 150 C ARG A 9 1.681 3.620 2.032 1.00 0.16 C ATOM 151 O ARG A 9 2.718 4.251 2.079 1.00 0.20 O ATOM 152 CB ARG A 9 -0.297 3.810 3.603 1.00 0.22 C ATOM 153 CG ARG A 9 -0.948 4.969 4.368 1.00 0.31 C ATOM 154 CD ARG A 9 -1.293 4.530 5.792 1.00 0.88 C ATOM 155 NE ARG A 9 -1.988 3.212 5.764 1.00 1.07 N ATOM 156 CZ ARG A 9 -2.098 2.515 6.861 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.579 2.960 7.973 1.00 2.25 N ATOM 158 NH2 ARG A 9 -2.725 1.370 6.849 1.00 2.08 N ATOM 0 H ARG A 9 -1.390 3.475 1.399 1.00 0.16 H new ATOM 0 HA ARG A 9 0.565 5.395 2.393 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.043 3.049 3.373 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.463 3.334 4.223 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -0.271 5.823 4.396 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.850 5.295 3.851 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.384 4.459 6.390 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.930 5.276 6.267 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.376 2.856 4.890 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.087 3.853 7.985 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.666 2.414 8.830 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -3.130 1.019 5.981 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -2.810 0.826 7.708 1.00 2.08 H new ATOM 172 N PRO A 10 1.635 2.342 1.757 1.00 0.16 N ATOM 173 CA PRO A 10 2.845 1.546 1.480 1.00 0.17 C ATOM 174 C PRO A 10 3.832 2.311 0.577 1.00 0.17 C ATOM 175 O PRO A 10 4.970 2.493 0.961 1.00 0.20 O ATOM 176 CB PRO A 10 2.318 0.255 0.829 1.00 0.21 C ATOM 177 CG PRO A 10 0.768 0.313 0.900 1.00 0.24 C ATOM 178 CD PRO A 10 0.390 1.581 1.688 1.00 0.23 C ATOM 0 HA PRO A 10 3.419 1.329 2.381 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.654 0.179 -0.205 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.696 -0.623 1.352 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.339 0.341 -0.102 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.373 -0.576 1.391 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.394 2.145 1.183 1.00 0.23 H new ATOM 0 HD3 PRO A 10 0.017 1.336 2.682 1.00 0.23 H new ATOM 186 N PRO A 11 3.393 2.765 -0.580 1.00 0.16 N ATOM 187 CA PRO A 11 4.278 3.527 -1.476 1.00 0.21 C ATOM 188 C PRO A 11 4.816 4.726 -0.719 1.00 0.22 C ATOM 189 O PRO A 11 5.965 4.789 -0.330 1.00 0.26 O ATOM 190 CB PRO A 11 3.373 3.990 -2.626 1.00 0.25 C ATOM 191 CG PRO A 11 1.948 3.458 -2.346 1.00 0.20 C ATOM 192 CD PRO A 11 2.020 2.577 -1.087 1.00 0.15 C ATOM 0 HA PRO A 11 5.125 2.945 -1.839 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.368 5.078 -2.695 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.742 3.612 -3.579 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.253 4.284 -2.196 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.580 2.883 -3.196 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.279 2.881 -0.347 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.824 1.531 -1.323 1.00 0.15 H new ATOM 200 N LEU A 12 3.958 5.669 -0.504 1.00 0.21 N ATOM 201 CA LEU A 12 4.330 6.894 0.239 1.00 0.25 C ATOM 202 C LEU A 12 5.218 6.514 1.429 1.00 0.25 C ATOM 203 O LEU A 12 6.425 6.448 1.312 1.00 0.35 O ATOM 204 CB LEU A 12 3.031 7.547 0.713 1.00 0.27 C ATOM 205 CG LEU A 12 3.286 8.996 1.164 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.009 9.818 0.981 1.00 0.45 C ATOM 207 CD2 LEU A 12 3.692 9.024 2.641 1.00 0.55 C ATOM 0 H LEU A 12 2.988 5.643 -0.820 1.00 0.21 H new ATOM 0 HA LEU A 12 4.889 7.589 -0.387 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.297 7.535 -0.092 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.609 6.973 1.538 1.00 0.27 H new ATOM 0 HG LEU A 12 4.090 9.418 0.561 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.188 10.845 1.300 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.719 9.810 -0.070 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.209 9.386 1.582 1.00 0.45 H new ATOM 0 HD21 LEU A 12 3.870 10.054 2.950 1.00 0.55 H new ATOM 0 HD22 LEU A 12 2.893 8.597 3.246 1.00 0.55 H new ATOM 0 HD23 LEU A 12 4.603 8.441 2.779 1.00 0.55 H new ATOM 219 N GLU A 13 4.635 6.252 2.567 1.00 0.25 N ATOM 220 CA GLU A 13 5.444 5.866 3.749 1.00 0.28 C ATOM 221 C GLU A 13 5.450 4.345 3.875 1.00 0.26 C ATOM 222 O GLU A 13 4.582 3.670 3.358 1.00 0.25 O ATOM 223 CB GLU A 13 4.813 6.477 5.001 1.00 0.33 C ATOM 224 CG GLU A 13 3.649 5.607 5.485 1.00 0.52 C ATOM 225 CD GLU A 13 2.756 6.422 6.424 1.00 0.68 C ATOM 226 OE1 GLU A 13 3.293 7.060 7.314 1.00 1.29 O ATOM 227 OE2 GLU A 13 1.551 6.392 6.235 1.00 1.33 O ATOM 0 H GLU A 13 3.628 6.290 2.726 1.00 0.25 H new ATOM 0 HA GLU A 13 6.466 6.227 3.637 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.562 6.566 5.788 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.458 7.484 4.784 1.00 0.33 H new ATOM 0 HG2 GLU A 13 3.069 5.251 4.634 1.00 0.52 H new ATOM 0 HG3 GLU A 13 4.030 4.726 6.002 1.00 0.52 H new ATOM 234 N GLU A 14 6.400 3.795 4.573 1.00 0.31 N ATOM 235 CA GLU A 14 6.421 2.322 4.736 1.00 0.36 C ATOM 236 C GLU A 14 5.432 1.959 5.843 1.00 0.31 C ATOM 237 O GLU A 14 5.812 1.654 6.956 1.00 0.30 O ATOM 238 CB GLU A 14 7.832 1.867 5.126 1.00 0.47 C ATOM 239 CG GLU A 14 8.545 2.989 5.887 1.00 1.42 C ATOM 240 CD GLU A 14 9.762 2.418 6.618 1.00 2.33 C ATOM 241 OE1 GLU A 14 10.677 1.970 5.946 1.00 2.94 O ATOM 242 OE2 GLU A 14 9.758 2.436 7.838 1.00 2.99 O ATOM 0 H GLU A 14 7.157 4.299 5.034 1.00 0.31 H new ATOM 0 HA GLU A 14 6.143 1.829 3.804 1.00 0.36 H new ATOM 0 HB2 GLU A 14 7.778 0.972 5.746 1.00 0.47 H new ATOM 0 HB3 GLU A 14 8.399 1.603 4.233 1.00 0.47 H new ATOM 0 HG2 GLU A 14 8.857 3.771 5.195 1.00 1.42 H new ATOM 0 HG3 GLU A 14 7.862 3.450 6.601 1.00 1.42 H new ATOM 249 N ASP A 15 4.159 2.011 5.548 1.00 0.36 N ATOM 250 CA ASP A 15 3.142 1.692 6.582 1.00 0.46 C ATOM 251 C ASP A 15 2.754 0.212 6.497 1.00 0.57 C ATOM 252 O ASP A 15 3.204 -0.604 7.278 1.00 0.88 O ATOM 253 CB ASP A 15 1.907 2.567 6.337 1.00 0.54 C ATOM 254 CG ASP A 15 1.400 3.135 7.666 1.00 0.81 C ATOM 255 OD1 ASP A 15 0.829 2.376 8.433 1.00 1.16 O ATOM 256 OD2 ASP A 15 1.591 4.317 7.895 1.00 1.65 O ATOM 0 H ASP A 15 3.784 2.261 4.633 1.00 0.36 H new ATOM 0 HA ASP A 15 3.549 1.888 7.574 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.156 3.380 5.655 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.123 1.979 5.860 1.00 0.54 H new ATOM 261 N ASP A 16 1.917 -0.134 5.561 1.00 0.46 N ATOM 262 CA ASP A 16 1.485 -1.548 5.423 1.00 0.60 C ATOM 263 C ASP A 16 2.701 -2.467 5.405 1.00 0.77 C ATOM 264 O ASP A 16 3.820 -2.043 5.195 1.00 0.82 O ATOM 265 CB ASP A 16 0.699 -1.714 4.127 1.00 0.62 C ATOM 266 CG ASP A 16 0.536 -3.204 3.808 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.105 -3.933 4.688 1.00 1.29 O ATOM 268 OD2 ASP A 16 0.846 -3.589 2.694 1.00 1.51 O ATOM 0 H ASP A 16 1.511 0.509 4.881 1.00 0.46 H new ATOM 0 HA ASP A 16 0.853 -1.813 6.271 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.280 -1.243 4.221 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.217 -1.212 3.310 1.00 0.62 H new ATOM 273 N GLU A 17 2.479 -3.728 5.626 1.00 0.96 N ATOM 274 CA GLU A 17 3.604 -4.700 5.626 1.00 1.28 C ATOM 275 C GLU A 17 4.148 -4.845 4.202 1.00 1.40 C ATOM 276 O GLU A 17 3.684 -5.660 3.430 1.00 1.56 O ATOM 277 CB GLU A 17 3.092 -6.056 6.128 1.00 1.58 C ATOM 278 CG GLU A 17 3.345 -6.182 7.632 1.00 2.01 C ATOM 279 CD GLU A 17 2.702 -7.469 8.153 1.00 2.65 C ATOM 280 OE1 GLU A 17 2.493 -8.367 7.355 1.00 3.37 O ATOM 281 OE2 GLU A 17 2.431 -7.534 9.341 1.00 3.00 O ATOM 0 H GLU A 17 1.560 -4.131 5.808 1.00 0.96 H new ATOM 0 HA GLU A 17 4.402 -4.347 6.280 1.00 1.28 H new ATOM 0 HB2 GLU A 17 2.026 -6.152 5.920 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.595 -6.864 5.597 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.417 -6.192 7.831 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.932 -5.319 8.154 1.00 2.01 H new ATOM 288 N GLU A 18 5.129 -4.060 3.849 1.00 1.72 N ATOM 289 CA GLU A 18 5.702 -4.148 2.483 1.00 2.04 C ATOM 290 C GLU A 18 6.052 -5.603 2.167 1.00 2.18 C ATOM 291 O GLU A 18 5.448 -6.229 1.320 1.00 2.34 O ATOM 292 CB GLU A 18 6.969 -3.295 2.421 1.00 2.61 C ATOM 293 CG GLU A 18 6.589 -1.813 2.409 1.00 3.01 C ATOM 294 CD GLU A 18 7.844 -0.962 2.601 1.00 3.74 C ATOM 295 OE1 GLU A 18 8.512 -1.146 3.605 1.00 4.30 O ATOM 296 OE2 GLU A 18 8.117 -0.140 1.742 1.00 4.16 O ATOM 0 H GLU A 18 5.558 -3.359 4.454 1.00 1.72 H new ATOM 0 HA GLU A 18 4.976 -3.787 1.755 1.00 2.04 H new ATOM 0 HB2 GLU A 18 7.607 -3.510 3.278 1.00 2.61 H new ATOM 0 HB3 GLU A 18 7.542 -3.541 1.527 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.105 -1.559 1.466 1.00 3.01 H new ATOM 0 HG3 GLU A 18 5.871 -1.605 3.202 1.00 3.01 H new ATOM 303 N GLY A 19 7.033 -6.139 2.839 1.00 2.51 N ATOM 304 CA GLY A 19 7.439 -7.547 2.581 1.00 3.05 C ATOM 305 C GLY A 19 8.902 -7.698 2.978 1.00 3.68 C ATOM 306 O GLY A 19 9.257 -8.548 3.767 1.00 4.25 O ATOM 0 H GLY A 19 7.573 -5.659 3.559 1.00 2.51 H new ATOM 0 HA2 GLY A 19 6.816 -8.234 3.154 1.00 3.05 H new ATOM 0 HA3 GLY A 19 7.303 -7.796 1.529 1.00 3.05 H new ATOM 310 N GLU A 20 9.747 -6.856 2.445 1.00 3.78 N ATOM 311 CA GLU A 20 11.193 -6.915 2.791 1.00 4.49 C ATOM 312 C GLU A 20 11.739 -8.321 2.511 1.00 5.04 C ATOM 313 O GLU A 20 11.218 -9.267 3.078 1.00 5.21 O ATOM 314 CB GLU A 20 11.361 -6.552 4.276 1.00 4.64 C ATOM 315 CG GLU A 20 12.649 -7.167 4.842 1.00 5.45 C ATOM 316 CD GLU A 20 12.381 -8.606 5.289 1.00 5.91 C ATOM 317 OE1 GLU A 20 11.509 -8.795 6.122 1.00 6.35 O ATOM 318 OE2 GLU A 20 13.053 -9.495 4.791 1.00 6.11 O ATOM 319 OXT GLU A 20 12.672 -8.426 1.733 1.00 5.55 O ATOM 0 H GLU A 20 9.493 -6.125 1.780 1.00 3.78 H new ATOM 0 HA GLU A 20 11.754 -6.206 2.182 1.00 4.49 H new ATOM 0 HB2 GLU A 20 11.389 -5.468 4.390 1.00 4.64 H new ATOM 0 HB3 GLU A 20 10.501 -6.910 4.843 1.00 4.64 H new ATOM 0 HG2 GLU A 20 13.434 -7.151 4.086 1.00 5.45 H new ATOM 0 HG3 GLU A 20 13.006 -6.575 5.685 1.00 5.45 H new TER 326 GLU A 20