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+ -125:sc= -0.0406 (180deg=-0.605) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 145:sc= -6.18! (180deg=-9.53!) USER MOD Single : A 8 ASN : amide:sc= -1.34! C(o=-1.3!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.695 -1.002 4.918 1.00 0.67 N ATOM 2 CA LYS A 1 -12.888 -1.077 3.666 1.00 0.47 C ATOM 3 C LYS A 1 -11.491 -1.609 3.991 1.00 0.39 C ATOM 4 O LYS A 1 -11.039 -1.546 5.117 1.00 0.49 O ATOM 5 CB LYS A 1 -12.771 0.319 3.050 1.00 0.51 C ATOM 6 CG LYS A 1 -14.146 0.775 2.556 1.00 0.67 C ATOM 7 CD LYS A 1 -14.090 2.261 2.196 1.00 1.46 C ATOM 8 CE LYS A 1 -15.460 2.716 1.690 1.00 1.94 C ATOM 9 NZ LYS A 1 -15.422 4.175 1.392 1.00 2.80 N ATOM 0 H1 LYS A 1 -14.578 -1.538 4.795 1.00 0.67 H new ATOM 0 H2 LYS A 1 -13.151 -1.407 5.706 1.00 0.67 H new ATOM 0 H3 LYS A 1 -13.920 -0.008 5.127 1.00 0.67 H new ATOM 0 HA LYS A 1 -13.377 -1.747 2.958 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -12.386 1.023 3.788 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -12.062 0.305 2.223 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -14.444 0.190 1.686 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -14.897 0.605 3.328 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -13.800 2.847 3.068 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -13.333 2.432 1.431 1.00 1.46 H new ATOM 0 HE2 LYS A 1 -15.732 2.158 0.794 1.00 1.94 H new ATOM 0 HE3 LYS A 1 -16.224 2.507 2.439 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -16.354 4.483 1.048 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -15.181 4.700 2.257 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 -14.705 4.362 0.663 1.00 2.80 H new ATOM 25 N VAL A 2 -10.801 -2.128 3.013 1.00 0.27 N ATOM 26 CA VAL A 2 -9.434 -2.660 3.260 1.00 0.27 C ATOM 27 C VAL A 2 -8.660 -2.694 1.945 1.00 0.25 C ATOM 28 O VAL A 2 -7.764 -3.493 1.758 1.00 0.33 O ATOM 29 CB VAL A 2 -9.521 -4.074 3.840 1.00 0.39 C ATOM 30 CG1 VAL A 2 -10.013 -4.012 5.290 1.00 1.27 C ATOM 31 CG2 VAL A 2 -10.497 -4.906 3.006 1.00 1.44 C ATOM 0 H VAL A 2 -11.128 -2.206 2.050 1.00 0.27 H new ATOM 0 HA VAL A 2 -8.920 -2.014 3.972 1.00 0.27 H new ATOM 0 HB VAL A 2 -8.533 -4.534 3.816 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -10.073 -5.021 5.697 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -9.317 -3.421 5.885 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -11.000 -3.550 5.320 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -10.560 -5.913 3.418 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -11.483 -4.442 3.029 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -10.144 -4.956 1.976 1.00 1.44 H new ATOM 41 N GLY A 3 -8.996 -1.821 1.041 1.00 0.21 N ATOM 42 CA GLY A 3 -8.284 -1.769 -0.266 1.00 0.27 C ATOM 43 C GLY A 3 -7.961 -0.312 -0.562 1.00 0.28 C ATOM 44 O GLY A 3 -7.851 0.098 -1.701 1.00 0.37 O ATOM 0 H GLY A 3 -9.741 -1.133 1.151 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -7.371 -2.363 -0.227 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -8.905 -2.191 -1.056 1.00 0.27 H new ATOM 48 N PHE A 4 -7.819 0.475 0.469 1.00 0.22 N ATOM 49 CA PHE A 4 -7.511 1.919 0.280 1.00 0.30 C ATOM 50 C PHE A 4 -6.444 2.330 1.294 1.00 0.28 C ATOM 51 O PHE A 4 -6.262 3.494 1.590 1.00 0.35 O ATOM 52 CB PHE A 4 -8.792 2.733 0.502 1.00 0.34 C ATOM 53 CG PHE A 4 -9.047 2.899 1.982 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.583 1.842 2.724 1.00 0.97 C ATOM 55 CD2 PHE A 4 -8.744 4.113 2.611 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.820 1.997 4.096 1.00 0.91 C ATOM 57 CE2 PHE A 4 -8.978 4.269 3.983 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.517 3.211 4.725 1.00 0.57 C ATOM 0 H PHE A 4 -7.904 0.177 1.441 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.140 2.103 -0.728 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -8.699 3.710 0.029 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -9.638 2.231 0.033 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.815 0.905 2.239 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -8.330 4.929 2.038 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.236 1.181 4.668 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -8.743 5.205 4.468 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.699 3.331 5.783 1.00 0.57 H new ATOM 68 N PHE A 5 -5.733 1.371 1.817 1.00 0.25 N ATOM 69 CA PHE A 5 -4.664 1.665 2.805 1.00 0.29 C ATOM 70 C PHE A 5 -3.478 0.799 2.441 1.00 0.32 C ATOM 71 O PHE A 5 -2.336 1.195 2.514 1.00 0.49 O ATOM 72 CB PHE A 5 -5.164 1.318 4.210 1.00 0.30 C ATOM 73 CG PHE A 5 -5.015 -0.162 4.477 1.00 0.35 C ATOM 74 CD1 PHE A 5 -3.761 -0.692 4.789 1.00 0.71 C ATOM 75 CD2 PHE A 5 -6.136 -0.997 4.422 1.00 0.86 C ATOM 76 CE1 PHE A 5 -3.624 -2.061 5.044 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.002 -2.366 4.679 1.00 0.95 C ATOM 78 CZ PHE A 5 -4.745 -2.899 4.991 1.00 0.60 C ATOM 0 H PHE A 5 -5.851 0.382 1.597 1.00 0.25 H new ATOM 0 HA PHE A 5 -4.386 2.719 2.793 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -4.602 1.885 4.952 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.210 1.608 4.312 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -2.897 -0.045 4.833 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -7.105 -0.585 4.181 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -2.654 -2.472 5.282 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -6.867 -3.011 4.637 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.640 -3.955 5.191 1.00 0.60 H new ATOM 88 N LYS A 6 -3.778 -0.382 2.020 1.00 0.26 N ATOM 89 CA LYS A 6 -2.748 -1.340 1.599 1.00 0.28 C ATOM 90 C LYS A 6 -2.317 -0.945 0.187 1.00 0.26 C ATOM 91 O LYS A 6 -1.869 -1.755 -0.598 1.00 0.31 O ATOM 92 CB LYS A 6 -3.421 -2.708 1.605 1.00 0.32 C ATOM 93 CG LYS A 6 -2.445 -3.841 1.267 1.00 0.41 C ATOM 94 CD LYS A 6 -1.245 -3.835 2.221 1.00 0.42 C ATOM 95 CE LYS A 6 -0.030 -3.267 1.491 1.00 1.18 C ATOM 96 NZ LYS A 6 1.037 -2.934 2.474 1.00 1.84 N ATOM 0 H LYS A 6 -4.733 -0.734 1.949 1.00 0.26 H new ATOM 0 HA LYS A 6 -1.870 -1.354 2.245 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -3.859 -2.890 2.586 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -4.240 -2.710 0.885 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -2.959 -4.800 1.330 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -2.098 -3.732 0.239 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -1.469 -3.235 3.103 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -1.036 -4.847 2.569 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.343 -3.992 0.767 1.00 1.18 H new ATOM 0 HE3 LYS A 6 -0.314 -2.375 0.932 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 1.969 -3.122 2.052 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 0.970 -1.929 2.732 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.919 -3.518 3.326 1.00 1.84 H new ATOM 110 N ARG A 7 -2.498 0.309 -0.152 1.00 0.23 N ATOM 111 CA ARG A 7 -2.150 0.775 -1.525 1.00 0.22 C ATOM 112 C ARG A 7 -1.413 2.106 -1.489 1.00 0.17 C ATOM 113 O ARG A 7 -0.304 2.232 -1.955 1.00 0.15 O ATOM 114 CB ARG A 7 -3.439 0.985 -2.318 1.00 0.25 C ATOM 115 CG ARG A 7 -4.419 -0.155 -2.055 1.00 0.75 C ATOM 116 CD ARG A 7 -3.993 -1.355 -2.882 1.00 0.27 C ATOM 117 NE ARG A 7 -4.110 -0.987 -4.317 1.00 0.84 N ATOM 118 CZ ARG A 7 -3.594 -1.755 -5.238 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.988 -2.860 -4.902 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.686 -1.417 -6.495 1.00 2.18 N ATOM 0 H ARG A 7 -2.873 1.029 0.466 1.00 0.23 H new ATOM 0 HA ARG A 7 -1.511 0.021 -1.984 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -3.894 1.935 -2.039 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -3.213 1.040 -3.383 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -4.429 -0.409 -0.995 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -5.432 0.147 -2.320 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -2.968 -1.638 -2.643 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.622 -2.216 -2.657 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.596 -0.131 -4.584 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.917 -3.124 -3.919 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.585 -3.460 -5.622 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -4.161 -0.553 -6.757 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.283 -2.017 -7.215 1.00 2.18 H new ATOM 134 N ASN A 8 -2.068 3.114 -1.012 1.00 0.18 N ATOM 135 CA ASN A 8 -1.481 4.478 -1.010 1.00 0.17 C ATOM 136 C ASN A 8 -0.452 4.697 0.104 1.00 0.15 C ATOM 137 O ASN A 8 0.510 5.421 -0.062 1.00 0.15 O ATOM 138 CB ASN A 8 -2.617 5.467 -0.800 1.00 0.20 C ATOM 139 CG ASN A 8 -3.508 4.971 0.336 1.00 0.21 C ATOM 140 OD1 ASN A 8 -3.085 4.906 1.474 1.00 0.48 O ATOM 141 ND2 ASN A 8 -4.733 4.615 0.077 1.00 0.53 N ATOM 0 H ASN A 8 -3.005 3.053 -0.614 1.00 0.18 H new ATOM 0 HA ASN A 8 -0.964 4.616 -1.959 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -2.218 6.453 -0.562 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -3.199 5.571 -1.716 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -5.337 4.282 0.828 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -5.089 4.669 -0.877 1.00 0.53 H new ATOM 148 N ARG A 9 -0.675 4.136 1.246 1.00 0.16 N ATOM 149 CA ARG A 9 0.250 4.372 2.392 1.00 0.17 C ATOM 150 C ARG A 9 1.575 3.583 2.253 1.00 0.16 C ATOM 151 O ARG A 9 2.639 4.164 2.339 1.00 0.20 O ATOM 152 CB ARG A 9 -0.485 3.975 3.681 1.00 0.22 C ATOM 153 CG ARG A 9 -0.844 5.225 4.490 1.00 0.31 C ATOM 154 CD ARG A 9 -1.382 4.818 5.865 1.00 0.88 C ATOM 155 NE ARG A 9 -2.072 3.504 5.767 1.00 1.07 N ATOM 156 CZ ARG A 9 -2.330 2.822 6.851 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.979 3.294 8.015 1.00 2.25 N ATOM 158 NH2 ARG A 9 -2.938 1.671 6.770 1.00 2.08 N ATOM 0 H ARG A 9 -1.462 3.518 1.445 1.00 0.16 H new ATOM 0 HA ARG A 9 0.526 5.426 2.414 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -1.390 3.419 3.436 1.00 0.22 H new ATOM 0 HB3 ARG A 9 0.143 3.314 4.278 1.00 0.22 H new ATOM 0 HG2 ARG A 9 0.035 5.858 4.607 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -1.591 5.812 3.956 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.564 4.757 6.582 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -2.073 5.576 6.234 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.343 3.136 4.855 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.504 4.194 8.078 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -2.180 2.763 8.862 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -3.213 1.302 5.860 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -3.139 1.140 7.617 1.00 2.08 H new ATOM 172 N PRO A 10 1.476 2.295 2.059 1.00 0.16 N ATOM 173 CA PRO A 10 2.654 1.414 1.927 1.00 0.17 C ATOM 174 C PRO A 10 3.728 2.013 0.997 1.00 0.17 C ATOM 175 O PRO A 10 4.860 2.155 1.412 1.00 0.20 O ATOM 176 CB PRO A 10 2.088 0.085 1.398 1.00 0.21 C ATOM 177 CG PRO A 10 0.541 0.210 1.419 1.00 0.24 C ATOM 178 CD PRO A 10 0.193 1.611 1.954 1.00 0.23 C ATOM 0 HA PRO A 10 3.173 1.280 2.876 1.00 0.17 H new ATOM 0 HB2 PRO A 10 2.445 -0.111 0.387 1.00 0.21 H new ATOM 0 HB3 PRO A 10 2.416 -0.748 2.019 1.00 0.21 H new ATOM 0 HG2 PRO A 10 0.132 0.070 0.418 1.00 0.24 H new ATOM 0 HG3 PRO A 10 0.103 -0.561 2.053 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -0.482 2.137 1.279 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -0.305 1.553 2.922 1.00 0.23 H new ATOM 186 N PRO A 11 3.371 2.366 -0.220 1.00 0.16 N ATOM 187 CA PRO A 11 4.349 2.958 -1.150 1.00 0.21 C ATOM 188 C PRO A 11 4.885 4.241 -0.540 1.00 0.22 C ATOM 189 O PRO A 11 6.014 4.328 -0.098 1.00 0.26 O ATOM 190 CB PRO A 11 3.547 3.278 -2.417 1.00 0.25 C ATOM 191 CG PRO A 11 2.073 2.898 -2.150 1.00 0.20 C ATOM 192 CD PRO A 11 2.008 2.222 -0.769 1.00 0.15 C ATOM 0 HA PRO A 11 5.192 2.299 -1.359 1.00 0.21 H new ATOM 0 HB2 PRO A 11 3.630 4.336 -2.665 1.00 0.25 H new ATOM 0 HB3 PRO A 11 3.938 2.720 -3.268 1.00 0.25 H new ATOM 0 HG2 PRO A 11 1.439 3.785 -2.172 1.00 0.20 H new ATOM 0 HG3 PRO A 11 1.705 2.224 -2.924 1.00 0.20 H new ATOM 0 HD2 PRO A 11 1.269 2.702 -0.127 1.00 0.15 H new ATOM 0 HD3 PRO A 11 1.723 1.173 -0.854 1.00 0.15 H new ATOM 200 N LEU A 12 4.049 5.226 -0.518 1.00 0.21 N ATOM 201 CA LEU A 12 4.411 6.541 0.056 1.00 0.25 C ATOM 202 C LEU A 12 5.316 6.349 1.280 1.00 0.25 C ATOM 203 O LEU A 12 6.526 6.374 1.174 1.00 0.35 O ATOM 204 CB LEU A 12 3.104 7.235 0.442 1.00 0.27 C ATOM 205 CG LEU A 12 3.299 8.755 0.472 1.00 0.36 C ATOM 206 CD1 LEU A 12 2.019 9.421 0.978 1.00 0.45 C ATOM 207 CD2 LEU A 12 4.459 9.110 1.408 1.00 0.55 C ATOM 0 H LEU A 12 3.099 5.174 -0.885 1.00 0.21 H new ATOM 0 HA LEU A 12 4.963 7.148 -0.662 1.00 0.25 H new ATOM 0 HB2 LEU A 12 2.322 6.976 -0.272 1.00 0.27 H new ATOM 0 HB3 LEU A 12 2.773 6.884 1.419 1.00 0.27 H new ATOM 0 HG LEU A 12 3.525 9.109 -0.534 1.00 0.36 H new ATOM 0 HD11 LEU A 12 2.156 10.502 1.000 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.192 9.173 0.312 1.00 0.45 H new ATOM 0 HD13 LEU A 12 1.795 9.063 1.983 1.00 0.45 H new ATOM 0 HD21 LEU A 12 4.594 10.191 1.426 1.00 0.55 H new ATOM 0 HD22 LEU A 12 4.236 8.755 2.414 1.00 0.55 H new ATOM 0 HD23 LEU A 12 5.373 8.636 1.050 1.00 0.55 H new ATOM 219 N GLU A 13 4.747 6.159 2.440 1.00 0.25 N ATOM 220 CA GLU A 13 5.572 5.969 3.662 1.00 0.28 C ATOM 221 C GLU A 13 5.650 4.480 4.001 1.00 0.26 C ATOM 222 O GLU A 13 4.819 3.699 3.581 1.00 0.25 O ATOM 223 CB GLU A 13 4.914 6.727 4.814 1.00 0.33 C ATOM 224 CG GLU A 13 3.725 5.931 5.372 1.00 0.52 C ATOM 225 CD GLU A 13 4.177 5.094 6.570 1.00 0.68 C ATOM 226 OE1 GLU A 13 5.366 4.845 6.681 1.00 1.33 O ATOM 227 OE2 GLU A 13 3.327 4.720 7.361 1.00 1.29 O ATOM 0 H GLU A 13 3.739 6.127 2.592 1.00 0.25 H new ATOM 0 HA GLU A 13 6.581 6.347 3.496 1.00 0.28 H new ATOM 0 HB2 GLU A 13 5.644 6.904 5.604 1.00 0.33 H new ATOM 0 HB3 GLU A 13 4.575 7.704 4.468 1.00 0.33 H new ATOM 0 HG2 GLU A 13 2.929 6.612 5.672 1.00 0.52 H new ATOM 0 HG3 GLU A 13 3.315 5.283 4.598 1.00 0.52 H new ATOM 234 N GLU A 14 6.623 4.078 4.771 1.00 0.31 N ATOM 235 CA GLU A 14 6.711 2.643 5.136 1.00 0.36 C ATOM 236 C GLU A 14 5.553 2.332 6.083 1.00 0.31 C ATOM 237 O GLU A 14 5.728 2.193 7.276 1.00 0.30 O ATOM 238 CB GLU A 14 8.049 2.381 5.835 1.00 0.47 C ATOM 239 CG GLU A 14 9.079 1.881 4.817 1.00 1.42 C ATOM 240 CD GLU A 14 8.715 0.461 4.378 1.00 2.33 C ATOM 241 OE1 GLU A 14 7.731 -0.058 4.878 1.00 2.99 O ATOM 242 OE2 GLU A 14 9.428 -0.082 3.549 1.00 2.94 O ATOM 0 H GLU A 14 7.352 4.677 5.158 1.00 0.31 H new ATOM 0 HA GLU A 14 6.651 2.010 4.250 1.00 0.36 H new ATOM 0 HB2 GLU A 14 8.407 3.295 6.309 1.00 0.47 H new ATOM 0 HB3 GLU A 14 7.918 1.642 6.626 1.00 0.47 H new ATOM 0 HG2 GLU A 14 9.104 2.545 3.953 1.00 1.42 H new ATOM 0 HG3 GLU A 14 10.076 1.893 5.257 1.00 1.42 H new ATOM 249 N ASP A 15 4.365 2.245 5.552 1.00 0.36 N ATOM 250 CA ASP A 15 3.175 1.971 6.406 1.00 0.46 C ATOM 251 C ASP A 15 2.922 0.467 6.520 1.00 0.57 C ATOM 252 O ASP A 15 3.574 -0.236 7.267 1.00 0.88 O ATOM 253 CB ASP A 15 1.954 2.616 5.759 1.00 0.54 C ATOM 254 CG ASP A 15 0.721 2.375 6.631 1.00 0.81 C ATOM 255 OD1 ASP A 15 0.624 3.006 7.672 1.00 1.65 O ATOM 256 OD2 ASP A 15 -0.105 1.565 6.245 1.00 1.16 O ATOM 0 H ASP A 15 4.166 2.353 4.557 1.00 0.36 H new ATOM 0 HA ASP A 15 3.356 2.377 7.401 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.119 3.686 5.634 1.00 0.54 H new ATOM 0 HB3 ASP A 15 1.795 2.200 4.764 1.00 0.54 H new ATOM 261 N ASP A 16 1.956 -0.020 5.791 1.00 0.46 N ATOM 262 CA ASP A 16 1.611 -1.461 5.844 1.00 0.60 C ATOM 263 C ASP A 16 2.665 -2.293 5.126 1.00 0.77 C ATOM 264 O ASP A 16 3.497 -1.787 4.400 1.00 0.82 O ATOM 265 CB ASP A 16 0.255 -1.689 5.187 1.00 0.62 C ATOM 266 CG ASP A 16 -0.149 -3.154 5.359 1.00 0.84 C ATOM 267 OD1 ASP A 16 0.224 -3.955 4.517 1.00 1.29 O ATOM 268 OD2 ASP A 16 -0.823 -3.451 6.332 1.00 1.51 O ATOM 0 H ASP A 16 1.384 0.532 5.152 1.00 0.46 H new ATOM 0 HA ASP A 16 1.572 -1.768 6.889 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -0.494 -1.038 5.637 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.304 -1.435 4.128 1.00 0.62 H new ATOM 273 N GLU A 17 2.625 -3.573 5.336 1.00 0.96 N ATOM 274 CA GLU A 17 3.609 -4.478 4.689 1.00 1.28 C ATOM 275 C GLU A 17 3.493 -4.361 3.166 1.00 1.40 C ATOM 276 O GLU A 17 2.531 -4.804 2.571 1.00 1.56 O ATOM 277 CB GLU A 17 3.313 -5.917 5.117 1.00 1.58 C ATOM 278 CG GLU A 17 3.949 -6.189 6.483 1.00 2.01 C ATOM 279 CD GLU A 17 3.490 -7.555 6.998 1.00 2.65 C ATOM 280 OE1 GLU A 17 2.325 -7.678 7.336 1.00 3.37 O ATOM 281 OE2 GLU A 17 4.313 -8.456 7.044 1.00 3.00 O ATOM 0 H GLU A 17 1.944 -4.038 5.936 1.00 0.96 H new ATOM 0 HA GLU A 17 4.619 -4.202 4.991 1.00 1.28 H new ATOM 0 HB2 GLU A 17 2.236 -6.078 5.168 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.705 -6.615 4.377 1.00 1.58 H new ATOM 0 HG2 GLU A 17 5.036 -6.166 6.401 1.00 2.01 H new ATOM 0 HG3 GLU A 17 3.666 -5.409 7.189 1.00 2.01 H new ATOM 288 N GLU A 18 4.469 -3.773 2.533 1.00 1.72 N ATOM 289 CA GLU A 18 4.422 -3.628 1.057 1.00 2.04 C ATOM 290 C GLU A 18 4.062 -4.970 0.420 1.00 2.18 C ATOM 291 O GLU A 18 3.039 -5.112 -0.220 1.00 2.34 O ATOM 292 CB GLU A 18 5.799 -3.187 0.558 1.00 2.61 C ATOM 293 CG GLU A 18 6.035 -1.719 0.927 1.00 3.01 C ATOM 294 CD GLU A 18 5.272 -0.817 -0.045 1.00 3.74 C ATOM 295 OE1 GLU A 18 4.468 -1.338 -0.800 1.00 4.16 O ATOM 296 OE2 GLU A 18 5.507 0.379 -0.019 1.00 4.30 O ATOM 0 H GLU A 18 5.300 -3.386 2.979 1.00 1.72 H new ATOM 0 HA GLU A 18 3.671 -2.886 0.785 1.00 2.04 H new ATOM 0 HB2 GLU A 18 6.574 -3.813 1.000 1.00 2.61 H new ATOM 0 HB3 GLU A 18 5.863 -3.316 -0.522 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.704 -1.532 1.949 1.00 3.01 H new ATOM 0 HG3 GLU A 18 7.100 -1.491 0.891 1.00 3.01 H new ATOM 303 N GLY A 19 4.905 -5.952 0.586 1.00 2.51 N ATOM 304 CA GLY A 19 4.633 -7.290 -0.013 1.00 3.05 C ATOM 305 C GLY A 19 5.939 -7.838 -0.583 1.00 3.68 C ATOM 306 O GLY A 19 6.003 -8.946 -1.076 1.00 4.25 O ATOM 0 H GLY A 19 5.775 -5.885 1.114 1.00 2.51 H new ATOM 0 HA2 GLY A 19 4.234 -7.969 0.741 1.00 3.05 H new ATOM 0 HA3 GLY A 19 3.881 -7.208 -0.798 1.00 3.05 H new ATOM 310 N GLU A 20 6.981 -7.055 -0.512 1.00 3.78 N ATOM 311 CA GLU A 20 8.301 -7.496 -1.036 1.00 4.49 C ATOM 312 C GLU A 20 8.548 -8.958 -0.648 1.00 5.04 C ATOM 313 O GLU A 20 8.017 -9.378 0.367 1.00 5.21 O ATOM 314 CB GLU A 20 9.389 -6.601 -0.432 1.00 4.64 C ATOM 315 CG GLU A 20 10.739 -7.323 -0.454 1.00 5.45 C ATOM 316 CD GLU A 20 11.868 -6.305 -0.268 1.00 5.91 C ATOM 317 OE1 GLU A 20 11.562 -5.141 -0.076 1.00 6.11 O ATOM 318 OE2 GLU A 20 13.018 -6.710 -0.320 1.00 6.35 O ATOM 319 OXT GLU A 20 9.262 -9.630 -1.372 1.00 5.55 O ATOM 0 H GLU A 20 6.972 -6.118 -0.108 1.00 3.78 H new ATOM 0 HA GLU A 20 8.319 -7.416 -2.123 1.00 4.49 H new ATOM 0 HB2 GLU A 20 9.457 -5.669 -0.994 1.00 4.64 H new ATOM 0 HB3 GLU A 20 9.126 -6.337 0.592 1.00 4.64 H new ATOM 0 HG2 GLU A 20 10.776 -8.071 0.338 1.00 5.45 H new ATOM 0 HG3 GLU A 20 10.865 -7.852 -1.399 1.00 5.45 H new TER 326 GLU A 20