USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 150 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -104:sc= -1.75 (180deg=-6.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.696 F(o=-1.4,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.603 16.703 -0.950 1.00 0.67 N ATOM 2 CA LYS A 1 -0.551 15.373 -0.280 1.00 0.47 C ATOM 3 C LYS A 1 -1.928 14.704 -0.386 1.00 0.39 C ATOM 4 O LYS A 1 -2.789 14.894 0.450 1.00 0.49 O ATOM 5 CB LYS A 1 -0.161 15.569 1.200 1.00 0.51 C ATOM 6 CG LYS A 1 0.610 14.347 1.714 1.00 0.67 C ATOM 7 CD LYS A 1 -0.234 13.084 1.523 1.00 1.46 C ATOM 8 CE LYS A 1 0.397 11.924 2.300 1.00 1.94 C ATOM 9 NZ LYS A 1 -0.142 10.632 1.789 1.00 2.80 N ATOM 0 H1 LYS A 1 0.327 17.163 -0.882 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.855 16.578 -1.951 1.00 0.67 H new ATOM 0 H3 LYS A 1 -1.318 17.298 -0.485 1.00 0.67 H new ATOM 0 HA LYS A 1 0.191 14.736 -0.761 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.451 16.465 1.306 1.00 0.51 H new ATOM 0 HB3 LYS A 1 -1.057 15.722 1.802 1.00 0.51 H new ATOM 0 HG2 LYS A 1 1.554 14.249 1.178 1.00 0.67 H new ATOM 0 HG3 LYS A 1 0.854 14.476 2.768 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -1.252 13.258 1.872 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -0.298 12.834 0.464 1.00 1.46 H new ATOM 0 HE2 LYS A 1 1.481 11.946 2.191 1.00 1.94 H new ATOM 0 HE3 LYS A 1 0.181 12.025 3.364 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 -0.839 10.256 2.463 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 -0.599 10.787 0.868 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 0.636 9.950 1.679 1.00 2.80 H new ATOM 25 N VAL A 2 -2.146 13.932 -1.417 1.00 0.27 N ATOM 26 CA VAL A 2 -3.468 13.262 -1.582 1.00 0.27 C ATOM 27 C VAL A 2 -3.597 12.121 -0.573 1.00 0.25 C ATOM 28 O VAL A 2 -4.010 11.029 -0.905 1.00 0.33 O ATOM 29 CB VAL A 2 -3.582 12.713 -3.009 1.00 0.39 C ATOM 30 CG1 VAL A 2 -5.042 12.378 -3.333 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.075 13.765 -3.998 1.00 1.44 C ATOM 0 H VAL A 2 -1.466 13.737 -2.152 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.267 13.982 -1.406 1.00 0.27 H new ATOM 0 HB VAL A 2 -2.982 11.806 -3.089 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -5.109 11.989 -4.349 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.407 11.627 -2.632 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.649 13.279 -3.248 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.155 13.378 -5.014 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.676 14.670 -3.906 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.033 13.998 -3.779 1.00 1.44 H new ATOM 41 N GLY A 3 -3.252 12.376 0.658 1.00 0.21 N ATOM 42 CA GLY A 3 -3.349 11.322 1.715 1.00 0.27 C ATOM 43 C GLY A 3 -4.663 10.579 1.591 1.00 0.28 C ATOM 44 O GLY A 3 -4.752 9.393 1.799 1.00 0.37 O ATOM 0 H GLY A 3 -2.903 13.278 0.983 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.517 10.624 1.621 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.272 11.778 2.702 1.00 0.27 H new ATOM 48 N PHE A 4 -5.663 11.302 1.233 1.00 0.22 N ATOM 49 CA PHE A 4 -7.028 10.773 1.041 1.00 0.30 C ATOM 50 C PHE A 4 -7.059 9.315 0.679 1.00 0.28 C ATOM 51 O PHE A 4 -7.584 8.446 1.348 1.00 0.35 O ATOM 52 CB PHE A 4 -7.574 11.471 -0.208 1.00 0.34 C ATOM 53 CG PHE A 4 -8.154 12.804 0.147 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.481 12.854 0.554 1.00 1.38 C ATOM 55 CD2 PHE A 4 -7.385 13.965 0.074 1.00 0.97 C ATOM 56 CE1 PHE A 4 -10.062 14.080 0.896 1.00 1.50 C ATOM 57 CE2 PHE A 4 -7.958 15.197 0.414 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.299 15.256 0.826 1.00 0.57 C ATOM 0 H PHE A 4 -5.587 12.303 1.054 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.577 10.930 1.970 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.775 11.598 -0.939 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.337 10.849 -0.675 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.064 11.947 0.606 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -6.354 13.914 -0.243 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -11.094 14.121 1.213 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -7.369 16.101 0.359 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.743 16.205 1.089 1.00 0.57 H new ATOM 68 N PHE A 5 -6.596 9.143 -0.487 1.00 0.25 N ATOM 69 CA PHE A 5 -6.615 7.916 -1.182 1.00 0.29 C ATOM 70 C PHE A 5 -5.324 7.205 -0.894 1.00 0.32 C ATOM 71 O PHE A 5 -5.236 5.994 -0.870 1.00 0.49 O ATOM 72 CB PHE A 5 -6.738 8.382 -2.625 1.00 0.30 C ATOM 73 CG PHE A 5 -6.225 7.340 -3.568 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.853 7.232 -3.719 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.091 6.507 -4.276 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.318 6.276 -4.591 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.566 5.549 -5.152 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.177 5.433 -5.310 1.00 0.60 C ATOM 0 H PHE A 5 -6.165 9.897 -1.021 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.406 7.214 -0.918 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.781 8.602 -2.853 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.180 9.308 -2.761 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.196 7.885 -3.164 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.160 6.600 -4.149 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.248 6.188 -4.709 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.229 4.901 -5.705 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.770 4.695 -5.985 1.00 0.60 H new ATOM 88 N LYS A 6 -4.330 7.978 -0.636 1.00 0.26 N ATOM 89 CA LYS A 6 -3.026 7.382 -0.296 1.00 0.28 C ATOM 90 C LYS A 6 -3.215 6.728 1.068 1.00 0.26 C ATOM 91 O LYS A 6 -2.398 5.959 1.533 1.00 0.31 O ATOM 92 CB LYS A 6 -1.942 8.483 -0.257 1.00 0.32 C ATOM 93 CG LYS A 6 -0.938 8.285 -1.399 1.00 0.41 C ATOM 94 CD LYS A 6 0.193 9.308 -1.270 1.00 0.42 C ATOM 95 CE LYS A 6 1.338 8.927 -2.210 1.00 1.18 C ATOM 96 NZ LYS A 6 2.399 9.971 -2.150 1.00 1.84 N ATOM 0 H LYS A 6 -4.360 8.998 -0.645 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.698 6.648 -1.032 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.408 9.465 -0.340 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.423 8.457 0.701 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.533 7.274 -1.369 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.438 8.400 -2.361 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.175 10.305 -1.514 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.550 9.343 -0.241 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.749 7.959 -1.925 1.00 1.18 H new ATOM 0 HE3 LYS A 6 0.967 8.828 -3.230 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 3.177 9.712 -2.789 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 2.002 10.887 -2.442 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 2.760 10.044 -1.177 1.00 1.84 H new ATOM 110 N ARG A 7 -4.324 7.030 1.696 1.00 0.23 N ATOM 111 CA ARG A 7 -4.637 6.443 3.015 1.00 0.22 C ATOM 112 C ARG A 7 -5.570 5.256 2.799 1.00 0.17 C ATOM 113 O ARG A 7 -5.733 4.408 3.653 1.00 0.15 O ATOM 114 CB ARG A 7 -5.340 7.507 3.857 1.00 0.25 C ATOM 115 CG ARG A 7 -4.305 8.433 4.522 1.00 0.75 C ATOM 116 CD ARG A 7 -3.509 7.680 5.610 1.00 0.27 C ATOM 117 NE ARG A 7 -2.235 7.170 5.031 1.00 0.84 N ATOM 118 CZ ARG A 7 -1.270 6.784 5.819 1.00 1.47 C ATOM 119 NH1 ARG A 7 -1.417 6.855 7.114 1.00 1.42 N ATOM 120 NH2 ARG A 7 -0.155 6.330 5.313 1.00 2.18 N ATOM 0 H ARG A 7 -5.031 7.671 1.336 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.732 6.111 3.524 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -6.011 8.093 3.229 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.954 7.029 4.620 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.620 8.820 3.768 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.811 9.291 4.964 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -3.299 8.345 6.448 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.100 6.852 6.001 1.00 0.27 H new ATOM 0 HE ARG A 7 -2.117 7.123 4.019 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.287 7.212 7.510 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -0.662 6.553 7.730 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -0.038 6.277 4.301 1.00 2.18 H new ATOM 0 HH22 ARG A 7 0.599 6.028 5.930 1.00 2.18 H new ATOM 134 N ASN A 8 -6.181 5.201 1.653 1.00 0.18 N ATOM 135 CA ASN A 8 -7.115 4.075 1.350 1.00 0.17 C ATOM 136 C ASN A 8 -6.326 2.900 0.781 1.00 0.15 C ATOM 137 O ASN A 8 -6.783 1.775 0.784 1.00 0.15 O ATOM 138 CB ASN A 8 -8.158 4.534 0.329 1.00 0.20 C ATOM 139 CG ASN A 8 -8.938 5.723 0.896 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.010 5.883 2.188 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -9.488 6.512 0.154 1.00 0.53 N flip ATOM 0 H ASN A 8 -6.076 5.888 0.907 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.619 3.765 2.266 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -7.670 4.817 -0.604 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.840 3.716 0.096 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -9.431 6.386 -0.857 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.007 7.300 0.542 1.00 0.53 H new ATOM 148 N ARG A 9 -5.139 3.169 0.313 1.00 0.16 N ATOM 149 CA ARG A 9 -4.259 2.104 -0.259 1.00 0.17 C ATOM 150 C ARG A 9 -5.098 1.032 -0.983 1.00 0.16 C ATOM 151 O ARG A 9 -5.203 -0.083 -0.514 1.00 0.20 O ATOM 152 CB ARG A 9 -3.476 1.473 0.888 1.00 0.22 C ATOM 153 CG ARG A 9 -2.481 0.436 0.349 1.00 0.31 C ATOM 154 CD ARG A 9 -1.408 0.162 1.406 1.00 0.88 C ATOM 155 NE ARG A 9 -2.030 0.177 2.760 1.00 1.07 N ATOM 156 CZ ARG A 9 -1.382 -0.317 3.780 1.00 1.73 C ATOM 157 NH1 ARG A 9 -0.189 -0.818 3.616 1.00 2.25 N ATOM 158 NH2 ARG A 9 -1.927 -0.307 4.966 1.00 2.08 N ATOM 0 H ARG A 9 -4.730 4.103 0.302 1.00 0.16 H new ATOM 0 HA ARG A 9 -3.578 2.540 -0.990 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.942 2.246 1.441 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -4.163 0.998 1.588 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.002 -0.487 0.097 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.019 0.802 -0.568 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.938 -0.804 1.221 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.623 0.916 1.346 1.00 0.88 H new ATOM 0 HE ARG A 9 -2.961 0.573 2.890 1.00 1.07 H new ATOM 0 HH11 ARG A 9 0.239 -0.824 2.690 1.00 2.25 H new ATOM 0 HH12 ARG A 9 0.316 -1.204 4.414 1.00 2.25 H new ATOM 0 HH21 ARG A 9 -2.859 0.087 5.096 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -1.421 -0.693 5.763 1.00 2.08 H new ATOM 172 N PRO A 10 -5.688 1.402 -2.100 1.00 0.16 N ATOM 173 CA PRO A 10 -6.529 0.470 -2.876 1.00 0.17 C ATOM 174 C PRO A 10 -5.666 -0.657 -3.471 1.00 0.17 C ATOM 175 O PRO A 10 -4.487 -0.463 -3.680 1.00 0.20 O ATOM 176 CB PRO A 10 -7.157 1.342 -3.993 1.00 0.21 C ATOM 177 CG PRO A 10 -6.539 2.767 -3.878 1.00 0.24 C ATOM 178 CD PRO A 10 -5.575 2.762 -2.672 1.00 0.23 C ATOM 0 HA PRO A 10 -7.291 -0.015 -2.265 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -6.953 0.914 -4.974 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -8.241 1.384 -3.883 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.007 3.028 -4.793 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -7.321 3.514 -3.740 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.552 2.976 -2.983 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.852 3.522 -1.942 1.00 0.23 H new ATOM 186 N PRO A 11 -6.289 -1.792 -3.750 1.00 0.16 N ATOM 187 CA PRO A 11 -5.600 -2.946 -4.368 1.00 0.21 C ATOM 188 C PRO A 11 -4.747 -2.530 -5.574 1.00 0.22 C ATOM 189 O PRO A 11 -4.287 -1.416 -5.702 1.00 0.26 O ATOM 190 CB PRO A 11 -6.758 -3.855 -4.817 1.00 0.25 C ATOM 191 CG PRO A 11 -8.017 -3.437 -4.028 1.00 0.20 C ATOM 192 CD PRO A 11 -7.730 -2.038 -3.460 1.00 0.15 C ATOM 0 HA PRO A 11 -4.907 -3.428 -3.678 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -6.928 -3.756 -5.889 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -6.518 -4.901 -4.628 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -8.893 -3.421 -4.676 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -8.226 -4.146 -3.227 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -8.361 -1.284 -3.930 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -7.929 -1.998 -2.389 1.00 0.15 H new ATOM 200 N LEU A 12 -4.506 -3.466 -6.433 1.00 0.21 N ATOM 201 CA LEU A 12 -3.643 -3.212 -7.617 1.00 0.25 C ATOM 202 C LEU A 12 -2.246 -2.988 -7.084 1.00 0.25 C ATOM 203 O LEU A 12 -1.288 -2.720 -7.780 1.00 0.35 O ATOM 204 CB LEU A 12 -4.163 -2.006 -8.429 1.00 0.27 C ATOM 205 CG LEU A 12 -3.956 -2.222 -9.941 1.00 0.36 C ATOM 206 CD1 LEU A 12 -2.468 -2.440 -10.241 1.00 0.45 C ATOM 207 CD2 LEU A 12 -4.781 -3.433 -10.434 1.00 0.55 C ATOM 0 H LEU A 12 -4.874 -4.415 -6.368 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.651 -4.054 -8.309 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -5.222 -1.854 -8.222 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -3.644 -1.101 -8.114 1.00 0.27 H new ATOM 0 HG LEU A 12 -4.299 -1.332 -10.469 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -2.331 -2.592 -11.312 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -1.901 -1.565 -9.923 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -2.113 -3.318 -9.702 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -4.622 -3.570 -11.504 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -4.464 -4.330 -9.902 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -5.839 -3.254 -10.244 1.00 0.55 H new ATOM 219 N GLU A 13 -2.172 -3.208 -5.832 1.00 0.25 N ATOM 220 CA GLU A 13 -0.938 -3.166 -5.064 1.00 0.28 C ATOM 221 C GLU A 13 -0.825 -4.604 -4.591 1.00 0.26 C ATOM 222 O GLU A 13 0.235 -5.143 -4.338 1.00 0.25 O ATOM 223 CB GLU A 13 -1.136 -2.223 -3.888 1.00 0.33 C ATOM 224 CG GLU A 13 -0.939 -0.767 -4.331 1.00 0.52 C ATOM 225 CD GLU A 13 0.512 -0.525 -4.763 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.323 -1.416 -4.592 1.00 1.29 O ATOM 227 OE2 GLU A 13 0.785 0.556 -5.260 1.00 1.33 O ATOM 0 H GLU A 13 -2.989 -3.434 -5.265 1.00 0.25 H new ATOM 0 HA GLU A 13 -0.058 -2.820 -5.606 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -2.136 -2.352 -3.475 1.00 0.33 H new ATOM 0 HB3 GLU A 13 -0.429 -2.467 -3.095 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -1.613 -0.538 -5.157 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.197 -0.094 -3.513 1.00 0.52 H new ATOM 234 N GLU A 14 -1.981 -5.232 -4.568 1.00 0.31 N ATOM 235 CA GLU A 14 -2.120 -6.649 -4.229 1.00 0.36 C ATOM 236 C GLU A 14 -1.095 -7.102 -3.180 1.00 0.31 C ATOM 237 O GLU A 14 -0.766 -8.267 -3.083 1.00 0.30 O ATOM 238 CB GLU A 14 -2.035 -7.409 -5.569 1.00 0.47 C ATOM 239 CG GLU A 14 -0.635 -8.009 -5.806 1.00 1.42 C ATOM 240 CD GLU A 14 -0.429 -8.260 -7.303 1.00 2.33 C ATOM 241 OE1 GLU A 14 -1.418 -8.434 -7.996 1.00 2.99 O ATOM 242 OE2 GLU A 14 0.714 -8.274 -7.728 1.00 2.94 O ATOM 0 H GLU A 14 -2.867 -4.775 -4.785 1.00 0.31 H new ATOM 0 HA GLU A 14 -3.073 -6.859 -3.743 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -2.778 -8.207 -5.581 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -2.282 -6.731 -6.386 1.00 0.47 H new ATOM 0 HG2 GLU A 14 0.131 -7.329 -5.432 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -0.530 -8.942 -5.253 1.00 1.42 H new ATOM 249 N ASP A 15 -0.633 -6.206 -2.356 1.00 0.36 N ATOM 250 CA ASP A 15 0.314 -6.619 -1.287 1.00 0.46 C ATOM 251 C ASP A 15 0.543 -5.487 -0.328 1.00 0.57 C ATOM 252 O ASP A 15 1.643 -5.251 0.137 1.00 0.88 O ATOM 253 CB ASP A 15 1.645 -7.052 -1.865 1.00 0.54 C ATOM 254 CG ASP A 15 2.242 -8.210 -1.052 1.00 0.81 C ATOM 255 OD1 ASP A 15 1.503 -9.123 -0.726 1.00 1.65 O ATOM 256 OD2 ASP A 15 3.429 -8.160 -0.772 1.00 1.16 O ATOM 0 H ASP A 15 -0.868 -5.214 -2.376 1.00 0.36 H new ATOM 0 HA ASP A 15 -0.133 -7.464 -0.764 1.00 0.46 H new ATOM 0 HB2 ASP A 15 1.513 -7.360 -2.902 1.00 0.54 H new ATOM 0 HB3 ASP A 15 2.337 -6.209 -1.868 1.00 0.54 H new ATOM 261 N ASP A 16 -0.463 -4.775 -0.035 1.00 0.46 N ATOM 262 CA ASP A 16 -0.285 -3.649 0.875 1.00 0.60 C ATOM 263 C ASP A 16 0.824 -2.770 0.344 1.00 0.77 C ATOM 264 O ASP A 16 1.645 -2.278 1.083 1.00 0.82 O ATOM 265 CB ASP A 16 0.022 -4.143 2.295 1.00 0.62 C ATOM 266 CG ASP A 16 -1.283 -4.507 3.012 1.00 0.84 C ATOM 267 OD1 ASP A 16 -1.887 -3.617 3.588 1.00 1.29 O ATOM 268 OD2 ASP A 16 -1.654 -5.669 2.971 1.00 1.51 O ATOM 0 H ASP A 16 -1.411 -4.918 -0.384 1.00 0.46 H new ATOM 0 HA ASP A 16 -1.206 -3.068 0.931 1.00 0.60 H new ATOM 0 HB2 ASP A 16 0.679 -5.012 2.254 1.00 0.62 H new ATOM 0 HB3 ASP A 16 0.550 -3.370 2.853 1.00 0.62 H new ATOM 273 N GLU A 17 0.793 -2.595 -0.955 1.00 0.96 N ATOM 274 CA GLU A 17 1.770 -1.766 -1.716 1.00 1.28 C ATOM 275 C GLU A 17 2.556 -2.666 -2.660 1.00 1.40 C ATOM 276 O GLU A 17 3.545 -2.226 -3.210 1.00 1.56 O ATOM 277 CB GLU A 17 2.782 -1.015 -0.827 1.00 1.58 C ATOM 278 CG GLU A 17 2.069 0.064 0.026 1.00 2.01 C ATOM 279 CD GLU A 17 2.127 1.425 -0.682 1.00 2.65 C ATOM 280 OE1 GLU A 17 3.129 2.106 -0.533 1.00 3.37 O ATOM 281 OE2 GLU A 17 1.168 1.759 -1.359 1.00 3.00 O ATOM 0 H GLU A 17 0.083 -3.023 -1.549 1.00 0.96 H new ATOM 0 HA GLU A 17 1.183 -1.016 -2.247 1.00 1.28 H new ATOM 0 HB2 GLU A 17 3.294 -1.722 -0.174 1.00 1.58 H new ATOM 0 HB3 GLU A 17 3.544 -0.547 -1.451 1.00 1.58 H new ATOM 0 HG2 GLU A 17 1.031 -0.223 0.194 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.542 0.135 1.005 1.00 2.01 H new ATOM 288 N GLU A 18 2.187 -3.931 -2.846 1.00 1.72 N ATOM 289 CA GLU A 18 3.028 -4.768 -3.754 1.00 2.04 C ATOM 290 C GLU A 18 4.291 -5.089 -2.963 1.00 2.18 C ATOM 291 O GLU A 18 5.290 -5.531 -3.496 1.00 2.34 O ATOM 292 CB GLU A 18 3.374 -4.000 -5.055 1.00 2.61 C ATOM 293 CG GLU A 18 3.431 -4.969 -6.244 1.00 3.01 C ATOM 294 CD GLU A 18 4.525 -6.010 -6.001 1.00 3.74 C ATOM 295 OE1 GLU A 18 5.670 -5.615 -5.855 1.00 4.30 O ATOM 296 OE2 GLU A 18 4.200 -7.185 -5.965 1.00 4.16 O ATOM 0 H GLU A 18 1.379 -4.390 -2.425 1.00 1.72 H new ATOM 0 HA GLU A 18 2.504 -5.673 -4.062 1.00 2.04 H new ATOM 0 HB2 GLU A 18 2.626 -3.229 -5.241 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.333 -3.494 -4.943 1.00 2.61 H new ATOM 0 HG2 GLU A 18 2.467 -5.462 -6.372 1.00 3.01 H new ATOM 0 HG3 GLU A 18 3.633 -4.421 -7.164 1.00 3.01 H new ATOM 303 N GLY A 19 4.236 -4.859 -1.669 1.00 2.51 N ATOM 304 CA GLY A 19 5.421 -5.140 -0.809 1.00 3.05 C ATOM 305 C GLY A 19 5.836 -6.603 -0.970 1.00 3.68 C ATOM 306 O GLY A 19 6.372 -6.998 -1.986 1.00 4.25 O ATOM 0 H GLY A 19 3.422 -4.490 -1.178 1.00 2.51 H new ATOM 0 HA2 GLY A 19 6.247 -4.485 -1.085 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.184 -4.931 0.234 1.00 3.05 H new