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+ 178:sc= -0.274 (180deg=-0.331) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -158:sc= -0.0968 (180deg=-0.721) USER MOD Single : A 8 ASN : amide:sc= -1.72! C(o=-1.7!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.298 15.044 -1.691 1.00 0.67 N ATOM 2 CA LYS A 1 -0.200 15.024 -0.286 1.00 0.47 C ATOM 3 C LYS A 1 -1.655 14.550 -0.266 1.00 0.39 C ATOM 4 O LYS A 1 -2.372 14.758 0.692 1.00 0.49 O ATOM 5 CB LYS A 1 -0.115 16.433 0.306 1.00 0.51 C ATOM 6 CG LYS A 1 1.352 16.857 0.409 1.00 0.67 C ATOM 7 CD LYS A 1 1.464 18.101 1.292 1.00 1.46 C ATOM 8 CE LYS A 1 2.867 18.697 1.161 1.00 1.94 C ATOM 9 NZ LYS A 1 3.044 19.778 2.171 1.00 2.80 N ATOM 0 H1 LYS A 1 1.276 15.398 -1.708 1.00 0.67 H new ATOM 0 H2 LYS A 1 0.272 14.081 -2.082 1.00 0.67 H new ATOM 0 H3 LYS A 1 -0.306 15.667 -2.265 1.00 0.67 H new ATOM 0 HA LYS A 1 0.412 14.343 0.306 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.664 17.136 -0.321 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -0.580 16.453 1.291 1.00 0.51 H new ATOM 0 HG2 LYS A 1 1.947 16.046 0.828 1.00 0.67 H new ATOM 0 HG3 LYS A 1 1.752 17.066 -0.583 1.00 0.67 H new ATOM 0 HD2 LYS A 1 0.716 18.837 0.998 1.00 1.46 H new ATOM 0 HD3 LYS A 1 1.264 17.841 2.331 1.00 1.46 H new ATOM 0 HE2 LYS A 1 3.618 17.921 1.308 1.00 1.94 H new ATOM 0 HE3 LYS A 1 3.012 19.096 0.157 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 3.998 20.183 2.082 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 2.335 20.522 2.011 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 2.923 19.384 3.126 1.00 2.80 H new ATOM 25 N VAL A 2 -2.096 13.915 -1.317 1.00 0.27 N ATOM 26 CA VAL A 2 -3.504 13.429 -1.357 1.00 0.27 C ATOM 27 C VAL A 2 -3.638 12.204 -0.444 1.00 0.25 C ATOM 28 O VAL A 2 -4.190 11.190 -0.813 1.00 0.33 O ATOM 29 CB VAL A 2 -3.874 13.078 -2.809 1.00 0.39 C ATOM 30 CG1 VAL A 2 -3.030 11.890 -3.304 1.00 1.27 C ATOM 31 CG2 VAL A 2 -5.373 12.735 -2.907 1.00 1.44 C ATOM 0 H VAL A 2 -1.543 13.712 -2.149 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.185 14.202 -1.002 1.00 0.27 H new ATOM 0 HB VAL A 2 -3.666 13.943 -3.439 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -3.303 11.653 -4.332 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -1.973 12.151 -3.260 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.216 11.023 -2.671 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -5.623 12.488 -3.939 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -5.594 11.881 -2.266 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -5.964 13.592 -2.585 1.00 1.44 H new ATOM 41 N GLY A 3 -3.128 12.309 0.757 1.00 0.21 N ATOM 42 CA GLY A 3 -3.201 11.175 1.732 1.00 0.27 C ATOM 43 C GLY A 3 -4.553 10.493 1.658 1.00 0.28 C ATOM 44 O GLY A 3 -4.674 9.299 1.804 1.00 0.37 O ATOM 0 H GLY A 3 -2.658 13.143 1.109 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.412 10.454 1.519 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.030 11.546 2.743 1.00 0.27 H new ATOM 48 N PHE A 4 -5.545 11.274 1.419 1.00 0.22 N ATOM 49 CA PHE A 4 -6.941 10.806 1.300 1.00 0.30 C ATOM 50 C PHE A 4 -7.052 9.379 0.846 1.00 0.28 C ATOM 51 O PHE A 4 -7.542 8.478 1.500 1.00 0.35 O ATOM 52 CB PHE A 4 -7.561 11.609 0.149 1.00 0.34 C ATOM 53 CG PHE A 4 -8.065 12.927 0.646 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.332 12.970 1.212 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.288 14.079 0.546 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.843 14.181 1.690 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.791 15.297 1.023 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.072 15.348 1.596 1.00 0.57 C ATOM 0 H PHE A 4 -5.441 12.281 1.293 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.411 10.917 2.277 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.819 11.768 -0.633 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.379 11.044 -0.298 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.923 12.069 1.283 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.304 14.034 0.104 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.829 14.217 2.130 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.195 16.194 0.950 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.463 16.285 1.964 1.00 0.57 H new ATOM 68 N PHE A 5 -6.695 9.275 -0.363 1.00 0.25 N ATOM 69 CA PHE A 5 -6.811 8.099 -1.130 1.00 0.29 C ATOM 70 C PHE A 5 -5.515 7.351 -1.007 1.00 0.32 C ATOM 71 O PHE A 5 -5.449 6.138 -1.058 1.00 0.49 O ATOM 72 CB PHE A 5 -7.053 8.660 -2.523 1.00 0.30 C ATOM 73 CG PHE A 5 -6.665 7.667 -3.569 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.317 7.533 -3.859 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.618 6.897 -4.237 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.896 6.619 -4.830 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.208 5.979 -5.213 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.844 5.839 -5.510 1.00 0.60 C ATOM 0 H PHE A 5 -6.288 10.052 -0.883 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.594 7.397 -0.842 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.105 8.923 -2.637 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.479 9.577 -2.655 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.590 8.135 -3.334 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.666 7.008 -4.003 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.845 6.514 -5.056 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.940 5.381 -5.735 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.524 5.132 -6.261 1.00 0.60 H new ATOM 88 N LYS A 6 -4.486 8.095 -0.801 1.00 0.26 N ATOM 89 CA LYS A 6 -3.168 7.469 -0.620 1.00 0.28 C ATOM 90 C LYS A 6 -3.250 6.701 0.694 1.00 0.26 C ATOM 91 O LYS A 6 -2.408 5.889 1.020 1.00 0.31 O ATOM 92 CB LYS A 6 -2.079 8.563 -0.580 1.00 0.32 C ATOM 93 CG LYS A 6 -1.166 8.456 -1.809 1.00 0.41 C ATOM 94 CD LYS A 6 0.002 9.433 -1.667 1.00 0.42 C ATOM 95 CE LYS A 6 0.808 9.458 -2.967 1.00 1.18 C ATOM 96 NZ LYS A 6 1.100 8.062 -3.397 1.00 1.84 N ATOM 0 H LYS A 6 -4.499 9.114 -0.750 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.906 6.796 -1.437 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.545 9.548 -0.550 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.487 8.463 0.330 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.791 7.437 -1.909 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.731 8.678 -2.715 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.371 10.431 -1.439 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.641 9.134 -0.836 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.249 9.980 -3.744 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.738 10.007 -2.820 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 1.925 8.059 -4.030 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.303 7.477 -2.562 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 0.276 7.674 -3.900 1.00 1.84 H new ATOM 110 N ARG A 7 -4.299 6.951 1.439 1.00 0.23 N ATOM 111 CA ARG A 7 -4.508 6.251 2.725 1.00 0.22 C ATOM 112 C ARG A 7 -5.473 5.095 2.483 1.00 0.17 C ATOM 113 O ARG A 7 -5.557 4.158 3.252 1.00 0.15 O ATOM 114 CB ARG A 7 -5.119 7.238 3.720 1.00 0.25 C ATOM 115 CG ARG A 7 -4.009 8.061 4.393 1.00 0.75 C ATOM 116 CD ARG A 7 -4.617 9.153 5.302 1.00 0.27 C ATOM 117 NE ARG A 7 -3.879 10.444 5.112 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.571 10.486 5.111 1.00 1.47 C ATOM 119 NH1 ARG A 7 -1.874 9.421 5.394 1.00 1.42 N ATOM 120 NH2 ARG A 7 -1.960 11.611 4.860 1.00 2.18 N ATOM 0 H ARG A 7 -5.027 7.624 1.198 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.568 5.870 3.123 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.814 7.902 3.206 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.692 6.699 4.475 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.369 7.405 4.982 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.379 8.522 3.633 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.672 9.289 5.066 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.561 8.842 6.345 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.407 11.307 4.981 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.348 8.546 5.618 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -0.855 9.463 5.391 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.502 12.453 4.666 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -0.941 11.648 4.858 1.00 2.18 H new ATOM 134 N ASN A 8 -6.198 5.166 1.408 1.00 0.18 N ATOM 135 CA ASN A 8 -7.170 4.085 1.080 1.00 0.17 C ATOM 136 C ASN A 8 -6.435 2.932 0.395 1.00 0.15 C ATOM 137 O ASN A 8 -7.037 1.974 -0.048 1.00 0.15 O ATOM 138 CB ASN A 8 -8.246 4.634 0.140 1.00 0.20 C ATOM 139 CG ASN A 8 -9.419 3.655 0.080 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.289 2.508 0.461 1.00 0.48 O ATOM 141 ND2 ASN A 8 -10.569 4.061 -0.384 1.00 0.53 N ATOM 0 H ASN A 8 -6.161 5.931 0.735 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.638 3.726 1.997 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.589 5.607 0.491 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -7.831 4.783 -0.857 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -11.358 3.416 -0.427 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.679 5.023 -0.704 1.00 0.53 H new ATOM 148 N ARG A 9 -5.135 3.016 0.303 1.00 0.16 N ATOM 149 CA ARG A 9 -4.357 1.927 -0.354 1.00 0.17 C ATOM 150 C ARG A 9 -4.834 0.560 0.203 1.00 0.16 C ATOM 151 O ARG A 9 -4.834 0.385 1.405 1.00 0.20 O ATOM 152 CB ARG A 9 -2.868 2.120 -0.028 1.00 0.22 C ATOM 153 CG ARG A 9 -2.005 1.140 -0.846 1.00 0.31 C ATOM 154 CD ARG A 9 -1.685 1.730 -2.227 1.00 0.88 C ATOM 155 NE ARG A 9 -1.337 0.628 -3.167 1.00 1.07 N ATOM 156 CZ ARG A 9 -1.315 0.849 -4.454 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.600 2.035 -4.916 1.00 2.25 N ATOM 158 NH2 ARG A 9 -1.008 -0.117 -5.276 1.00 2.08 N ATOM 0 H ARG A 9 -4.577 3.794 0.655 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.506 1.954 -1.433 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.572 3.146 -0.248 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.699 1.961 1.037 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -1.079 0.928 -0.311 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.531 0.192 -0.962 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.542 2.287 -2.604 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.856 2.433 -2.151 1.00 0.88 H new ATOM 0 HE ARG A 9 -1.116 -0.300 -2.805 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.840 2.789 -4.272 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.583 2.208 -5.921 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -0.785 -1.044 -4.913 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.991 0.055 -6.281 1.00 2.08 H new ATOM 172 N PRO A 10 -5.236 -0.377 -0.650 1.00 0.16 N ATOM 173 CA PRO A 10 -5.707 -1.690 -0.157 1.00 0.17 C ATOM 174 C PRO A 10 -4.611 -2.385 0.673 1.00 0.17 C ATOM 175 O PRO A 10 -3.448 -2.081 0.507 1.00 0.20 O ATOM 176 CB PRO A 10 -6.047 -2.503 -1.431 1.00 0.21 C ATOM 177 CG PRO A 10 -5.750 -1.595 -2.659 1.00 0.24 C ATOM 178 CD PRO A 10 -5.262 -0.230 -2.126 1.00 0.23 C ATOM 0 HA PRO A 10 -6.571 -1.596 0.501 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -5.450 -3.414 -1.475 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.094 -2.807 -1.424 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -4.992 -2.050 -3.297 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -6.645 -1.470 -3.268 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.274 0.014 -2.515 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.932 0.574 -2.430 1.00 0.23 H new ATOM 186 N PRO A 11 -5.023 -3.314 1.523 1.00 0.16 N ATOM 187 CA PRO A 11 -4.095 -4.103 2.364 1.00 0.21 C ATOM 188 C PRO A 11 -2.895 -4.646 1.574 1.00 0.22 C ATOM 189 O PRO A 11 -2.436 -4.088 0.601 1.00 0.26 O ATOM 190 CB PRO A 11 -4.971 -5.264 2.868 1.00 0.25 C ATOM 191 CG PRO A 11 -6.445 -4.835 2.721 1.00 0.20 C ATOM 192 CD PRO A 11 -6.459 -3.655 1.738 1.00 0.15 C ATOM 0 HA PRO A 11 -3.658 -3.498 3.159 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -4.776 -6.168 2.292 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -4.741 -5.493 3.908 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -7.053 -5.659 2.347 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -6.862 -4.542 3.685 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.944 -3.928 0.801 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -7.009 -2.807 2.147 1.00 0.15 H new ATOM 200 N LEU A 12 -2.371 -5.729 2.051 1.00 0.21 N ATOM 201 CA LEU A 12 -1.167 -6.348 1.429 1.00 0.25 C ATOM 202 C LEU A 12 -0.019 -5.399 1.658 1.00 0.25 C ATOM 203 O LEU A 12 1.107 -5.583 1.239 1.00 0.35 O ATOM 204 CB LEU A 12 -1.384 -6.623 -0.066 1.00 0.27 C ATOM 205 CG LEU A 12 -0.378 -7.682 -0.562 1.00 0.36 C ATOM 206 CD1 LEU A 12 -0.895 -9.093 -0.254 1.00 0.45 C ATOM 207 CD2 LEU A 12 -0.191 -7.543 -2.077 1.00 0.55 C ATOM 0 H LEU A 12 -2.731 -6.227 2.865 1.00 0.21 H new ATOM 0 HA LEU A 12 -0.957 -7.317 1.881 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -2.403 -6.971 -0.236 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -1.263 -5.701 -0.635 1.00 0.27 H new ATOM 0 HG LEU A 12 0.572 -7.526 -0.051 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -0.175 -9.830 -0.610 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -1.028 -9.205 0.822 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -1.850 -9.248 -0.755 1.00 0.45 H new ATOM 0 HD21 LEU A 12 0.520 -8.292 -2.426 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -1.148 -7.691 -2.577 1.00 0.55 H new ATOM 0 HD23 LEU A 12 0.188 -6.547 -2.307 1.00 0.55 H new ATOM 219 N GLU A 13 -0.344 -4.434 2.419 1.00 0.25 N ATOM 220 CA GLU A 13 0.579 -3.412 2.892 1.00 0.28 C ATOM 221 C GLU A 13 0.503 -3.607 4.395 1.00 0.26 C ATOM 222 O GLU A 13 1.411 -3.320 5.150 1.00 0.25 O ATOM 223 CB GLU A 13 0.035 -2.050 2.489 1.00 0.33 C ATOM 224 CG GLU A 13 0.560 -1.664 1.102 1.00 0.52 C ATOM 225 CD GLU A 13 2.062 -1.374 1.167 1.00 0.68 C ATOM 226 OE1 GLU A 13 2.834 -2.306 1.015 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.415 -0.222 1.357 1.00 1.33 O ATOM 0 H GLU A 13 -1.296 -4.302 2.761 1.00 0.25 H new ATOM 0 HA GLU A 13 1.595 -3.475 2.501 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -1.055 -2.073 2.481 1.00 0.33 H new ATOM 0 HB3 GLU A 13 0.333 -1.299 3.221 1.00 0.33 H new ATOM 0 HG2 GLU A 13 0.368 -2.471 0.395 1.00 0.52 H new ATOM 0 HG3 GLU A 13 0.028 -0.786 0.735 1.00 0.52 H new ATOM 234 N GLU A 14 -0.609 -4.191 4.784 1.00 0.31 N ATOM 235 CA GLU A 14 -0.884 -4.560 6.172 1.00 0.36 C ATOM 236 C GLU A 14 -0.214 -3.602 7.167 1.00 0.31 C ATOM 237 O GLU A 14 0.131 -3.971 8.270 1.00 0.30 O ATOM 238 CB GLU A 14 -0.436 -6.032 6.307 1.00 0.47 C ATOM 239 CG GLU A 14 0.970 -6.155 6.926 1.00 1.42 C ATOM 240 CD GLU A 14 1.604 -7.488 6.514 1.00 2.33 C ATOM 241 OE1 GLU A 14 0.865 -8.443 6.337 1.00 2.94 O ATOM 242 OE2 GLU A 14 2.816 -7.530 6.381 1.00 2.99 O ATOM 0 H GLU A 14 -1.365 -4.430 4.142 1.00 0.31 H new ATOM 0 HA GLU A 14 -1.942 -4.471 6.419 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -1.152 -6.573 6.925 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.442 -6.504 5.324 1.00 0.47 H new ATOM 0 HG2 GLU A 14 1.596 -5.326 6.596 1.00 1.42 H new ATOM 0 HG3 GLU A 14 0.906 -6.093 8.012 1.00 1.42 H new ATOM 249 N ASP A 15 -0.073 -2.355 6.800 1.00 0.36 N ATOM 250 CA ASP A 15 0.526 -1.375 7.747 1.00 0.46 C ATOM 251 C ASP A 15 0.178 0.027 7.337 1.00 0.57 C ATOM 252 O ASP A 15 0.965 0.947 7.463 1.00 0.88 O ATOM 253 CB ASP A 15 2.037 -1.521 7.799 1.00 0.54 C ATOM 254 CG ASP A 15 2.546 -1.491 9.250 1.00 0.81 C ATOM 255 OD1 ASP A 15 2.297 -2.448 9.964 1.00 1.65 O ATOM 256 OD2 ASP A 15 3.174 -0.511 9.615 1.00 1.16 O ATOM 0 H ASP A 15 -0.345 -1.977 5.892 1.00 0.36 H new ATOM 0 HA ASP A 15 0.118 -1.578 8.737 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.331 -2.458 7.326 1.00 0.54 H new ATOM 0 HB3 ASP A 15 2.503 -0.717 7.230 1.00 0.54 H new ATOM 261 N ASP A 16 -0.969 0.209 6.832 1.00 0.46 N ATOM 262 CA ASP A 16 -1.322 1.558 6.393 1.00 0.60 C ATOM 263 C ASP A 16 -0.269 1.995 5.398 1.00 0.77 C ATOM 264 O ASP A 16 0.274 3.073 5.481 1.00 0.82 O ATOM 265 CB ASP A 16 -1.385 2.521 7.585 1.00 0.62 C ATOM 266 CG ASP A 16 -2.186 3.766 7.195 1.00 0.84 C ATOM 267 OD1 ASP A 16 -2.547 3.875 6.035 1.00 1.51 O ATOM 268 OD2 ASP A 16 -2.422 4.590 8.064 1.00 1.29 O ATOM 0 H ASP A 16 -1.683 -0.507 6.700 1.00 0.46 H new ATOM 0 HA ASP A 16 -2.309 1.565 5.931 1.00 0.60 H new ATOM 0 HB2 ASP A 16 -1.850 2.029 8.439 1.00 0.62 H new ATOM 0 HB3 ASP A 16 -0.378 2.805 7.890 1.00 0.62 H new ATOM 273 N GLU A 17 0.004 1.110 4.475 1.00 0.96 N ATOM 274 CA GLU A 17 1.014 1.328 3.408 1.00 1.28 C ATOM 275 C GLU A 17 2.353 0.695 3.799 1.00 1.40 C ATOM 276 O GLU A 17 3.351 1.029 3.198 1.00 1.56 O ATOM 277 CB GLU A 17 1.239 2.823 3.095 1.00 1.58 C ATOM 278 CG GLU A 17 -0.117 3.568 2.909 1.00 2.01 C ATOM 279 CD GLU A 17 -0.220 4.148 1.491 1.00 2.65 C ATOM 280 OE1 GLU A 17 -0.388 3.372 0.564 1.00 3.00 O ATOM 281 OE2 GLU A 17 -0.127 5.357 1.358 1.00 3.37 O ATOM 0 H GLU A 17 -0.458 0.202 4.420 1.00 0.96 H new ATOM 0 HA GLU A 17 0.618 0.853 2.510 1.00 1.28 H new ATOM 0 HB2 GLU A 17 1.804 3.286 3.904 1.00 1.58 H new ATOM 0 HB3 GLU A 17 1.839 2.922 2.190 1.00 1.58 H new ATOM 0 HG2 GLU A 17 -0.944 2.881 3.089 1.00 2.01 H new ATOM 0 HG3 GLU A 17 -0.203 4.369 3.643 1.00 2.01 H new ATOM 288 N GLU A 18 2.426 -0.203 4.792 1.00 1.72 N ATOM 289 CA GLU A 18 3.775 -0.787 5.126 1.00 2.04 C ATOM 290 C GLU A 18 4.518 0.223 6.001 1.00 2.18 C ATOM 291 O GLU A 18 5.718 0.151 6.176 1.00 2.34 O ATOM 292 CB GLU A 18 4.580 -1.089 3.839 1.00 2.61 C ATOM 293 CG GLU A 18 5.450 -2.338 4.034 1.00 3.01 C ATOM 294 CD GLU A 18 4.557 -3.580 4.085 1.00 3.74 C ATOM 295 OE1 GLU A 18 4.188 -4.063 3.028 1.00 4.16 O ATOM 296 OE2 GLU A 18 4.258 -4.025 5.181 1.00 4.30 O ATOM 0 H GLU A 18 1.642 -0.535 5.354 1.00 1.72 H new ATOM 0 HA GLU A 18 3.652 -1.730 5.658 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.898 -1.240 3.003 1.00 2.61 H new ATOM 0 HB3 GLU A 18 5.209 -0.235 3.587 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.167 -2.426 3.218 1.00 3.01 H new ATOM 0 HG3 GLU A 18 6.026 -2.253 4.956 1.00 3.01 H new ATOM 303 N GLY A 19 3.800 1.169 6.552 1.00 2.51 N ATOM 304 CA GLY A 19 4.452 2.192 7.419 1.00 3.05 C ATOM 305 C GLY A 19 5.129 3.248 6.546 1.00 3.68 C ATOM 306 O GLY A 19 5.050 3.211 5.335 1.00 4.25 O ATOM 0 H GLY A 19 2.792 1.276 6.438 1.00 2.51 H new ATOM 0 HA2 GLY A 19 3.710 2.661 8.066 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.187 1.717 8.069 1.00 3.05 H new ATOM 310 N GLU A 20 5.797 4.192 7.153 1.00 3.78 N ATOM 311 CA GLU A 20 6.480 5.252 6.359 1.00 4.49 C ATOM 312 C GLU A 20 7.304 4.605 5.243 1.00 5.04 C ATOM 313 O GLU A 20 7.121 4.990 4.100 1.00 5.55 O ATOM 314 CB GLU A 20 7.405 6.057 7.274 1.00 4.64 C ATOM 315 CG GLU A 20 6.664 6.415 8.564 1.00 5.45 C ATOM 316 CD GLU A 20 7.454 7.478 9.329 1.00 5.91 C ATOM 317 OE1 GLU A 20 8.644 7.595 9.084 1.00 6.11 O ATOM 318 OE2 GLU A 20 6.857 8.157 10.148 1.00 6.35 O ATOM 319 OXT GLU A 20 8.103 3.737 5.551 1.00 5.21 O ATOM 0 H GLU A 20 5.899 4.274 8.165 1.00 3.78 H new ATOM 0 HA GLU A 20 5.734 5.915 5.921 1.00 4.49 H new ATOM 0 HB2 GLU A 20 8.299 5.478 7.505 1.00 4.64 H new ATOM 0 HB3 GLU A 20 7.735 6.964 6.768 1.00 4.64 H new ATOM 0 HG2 GLU A 20 5.666 6.786 8.331 1.00 5.45 H new ATOM 0 HG3 GLU A 20 6.538 5.526 9.182 1.00 5.45 H new TER 326 GLU A 20