USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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+ -140:sc= -0.228 (180deg=-1.36!) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= -0.113 (180deg=-1.04) USER MOD Single : A 6 LYS NZ :NH3+ -157:sc= -0.0581 (180deg=-0.439) USER MOD Single : A 8 ASN :FLIP amide:sc= -0.658 F(o=-5.1!,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.335 16.252 0.512 1.00 0.67 N ATOM 2 CA LYS A 1 -0.384 15.127 -0.467 1.00 0.47 C ATOM 3 C LYS A 1 -1.808 14.569 -0.527 1.00 0.39 C ATOM 4 O LYS A 1 -2.645 14.885 0.296 1.00 0.49 O ATOM 5 CB LYS A 1 0.580 14.020 -0.024 1.00 0.51 C ATOM 6 CG LYS A 1 2.006 14.579 0.104 1.00 0.67 C ATOM 7 CD LYS A 1 2.678 14.642 -1.273 1.00 1.46 C ATOM 8 CE LYS A 1 4.146 15.038 -1.105 1.00 1.94 C ATOM 9 NZ LYS A 1 4.839 14.023 -0.262 1.00 2.80 N ATOM 0 H1 LYS A 1 0.268 17.012 0.138 1.00 0.67 H new ATOM 0 H2 LYS A 1 -1.296 16.618 0.669 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.057 15.911 1.413 1.00 0.67 H new ATOM 0 HA LYS A 1 -0.091 15.489 -1.453 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.256 13.606 0.931 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.565 13.204 -0.746 1.00 0.51 H new ATOM 0 HG2 LYS A 1 1.975 15.574 0.547 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.592 13.950 0.774 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.606 13.674 -1.770 1.00 1.46 H new ATOM 0 HD3 LYS A 1 2.165 15.365 -1.907 1.00 1.46 H new ATOM 0 HE2 LYS A 1 4.629 15.108 -2.080 1.00 1.94 H new ATOM 0 HE3 LYS A 1 4.218 16.022 -0.642 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 5.858 14.039 -0.467 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 4.684 14.242 0.743 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.459 13.078 -0.473 1.00 2.80 H new ATOM 25 N VAL A 2 -2.088 13.739 -1.495 1.00 0.27 N ATOM 26 CA VAL A 2 -3.457 13.162 -1.608 1.00 0.27 C ATOM 27 C VAL A 2 -3.611 12.035 -0.586 1.00 0.25 C ATOM 28 O VAL A 2 -4.109 10.969 -0.889 1.00 0.33 O ATOM 29 CB VAL A 2 -3.659 12.617 -3.027 1.00 0.39 C ATOM 30 CG1 VAL A 2 -5.145 12.343 -3.285 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.151 13.644 -4.039 1.00 1.44 C ATOM 0 H VAL A 2 -1.428 13.436 -2.212 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.205 13.930 -1.411 1.00 0.27 H new ATOM 0 HB VAL A 2 -3.104 11.685 -3.131 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -5.274 11.957 -4.296 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -5.510 11.609 -2.567 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -5.710 13.269 -3.176 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.293 13.260 -5.049 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -3.706 14.575 -3.923 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -2.091 13.830 -3.867 1.00 1.44 H new ATOM 41 N GLY A 3 -3.187 12.277 0.625 1.00 0.21 N ATOM 42 CA GLY A 3 -3.289 11.243 1.703 1.00 0.27 C ATOM 43 C GLY A 3 -4.624 10.531 1.627 1.00 0.28 C ATOM 44 O GLY A 3 -4.734 9.351 1.866 1.00 0.37 O ATOM 0 H GLY A 3 -2.768 13.159 0.920 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.478 10.521 1.601 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.176 11.714 2.679 1.00 0.27 H new ATOM 48 N PHE A 4 -5.615 11.269 1.277 1.00 0.22 N ATOM 49 CA PHE A 4 -6.996 10.767 1.133 1.00 0.30 C ATOM 50 C PHE A 4 -7.060 9.311 0.773 1.00 0.28 C ATOM 51 O PHE A 4 -7.573 8.449 1.462 1.00 0.35 O ATOM 52 CB PHE A 4 -7.573 11.475 -0.098 1.00 0.34 C ATOM 53 CG PHE A 4 -8.124 12.813 0.278 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.423 12.872 0.767 1.00 0.97 C ATOM 55 CD2 PHE A 4 -7.359 13.971 0.147 1.00 1.38 C ATOM 56 CE1 PHE A 4 -9.978 14.103 1.132 1.00 0.91 C ATOM 57 CE2 PHE A 4 -7.905 15.208 0.510 1.00 1.50 C ATOM 58 CZ PHE A 4 -9.217 15.275 1.005 1.00 0.57 C ATOM 0 H PHE A 4 -5.521 12.264 1.071 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.512 10.935 2.078 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.796 11.594 -0.854 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.358 10.863 -0.542 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.004 11.967 0.865 1.00 0.97 H new ATOM 0 HD2 PHE A 4 -6.350 13.914 -0.233 1.00 1.38 H new ATOM 0 HE1 PHE A 4 -10.988 14.151 1.510 1.00 0.91 H new ATOM 0 HE2 PHE A 4 -7.318 16.109 0.409 1.00 1.50 H new ATOM 0 HZ PHE A 4 -9.640 16.228 1.288 1.00 0.57 H new ATOM 68 N PHE A 5 -6.640 9.131 -0.406 1.00 0.25 N ATOM 69 CA PHE A 5 -6.700 7.904 -1.098 1.00 0.29 C ATOM 70 C PHE A 5 -5.406 7.183 -0.857 1.00 0.32 C ATOM 71 O PHE A 5 -5.327 5.971 -0.834 1.00 0.49 O ATOM 72 CB PHE A 5 -6.874 8.366 -2.537 1.00 0.30 C ATOM 73 CG PHE A 5 -6.420 7.310 -3.491 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.059 7.174 -3.701 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.331 6.484 -4.153 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.578 6.203 -4.585 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.861 5.508 -5.041 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.481 5.367 -5.257 1.00 0.60 C ATOM 0 H PHE A 5 -6.217 9.879 -0.956 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.489 7.212 -0.804 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.921 8.605 -2.723 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.304 9.281 -2.702 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.367 7.819 -3.181 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.391 6.597 -3.981 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.516 6.098 -4.749 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.558 4.866 -5.558 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.115 4.615 -5.940 1.00 0.60 H new ATOM 88 N LYS A 6 -4.397 7.949 -0.636 1.00 0.26 N ATOM 89 CA LYS A 6 -3.086 7.344 -0.341 1.00 0.28 C ATOM 90 C LYS A 6 -3.238 6.678 1.021 1.00 0.26 C ATOM 91 O LYS A 6 -2.412 5.900 1.454 1.00 0.31 O ATOM 92 CB LYS A 6 -1.998 8.440 -0.327 1.00 0.32 C ATOM 93 CG LYS A 6 -1.031 8.250 -1.502 1.00 0.41 C ATOM 94 CD LYS A 6 0.119 9.251 -1.386 1.00 0.42 C ATOM 95 CE LYS A 6 1.218 8.886 -2.386 1.00 1.18 C ATOM 96 NZ LYS A 6 1.905 7.642 -1.936 1.00 1.84 N ATOM 0 H LYS A 6 -4.419 8.969 -0.646 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.782 6.614 -1.092 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.463 9.424 -0.387 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.449 8.404 0.614 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.642 7.232 -1.505 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.557 8.393 -2.446 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.243 10.261 -1.580 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.519 9.245 -0.372 1.00 0.42 H new ATOM 0 HE2 LYS A 6 0.789 8.739 -3.377 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.936 9.702 -2.467 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 2.856 7.600 -2.354 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.982 7.644 -0.899 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 1.356 6.813 -2.241 1.00 1.84 H new ATOM 110 N ARG A 7 -4.327 6.979 1.686 1.00 0.23 N ATOM 111 CA ARG A 7 -4.604 6.380 3.008 1.00 0.22 C ATOM 112 C ARG A 7 -5.542 5.194 2.805 1.00 0.17 C ATOM 113 O ARG A 7 -5.659 4.319 3.641 1.00 0.15 O ATOM 114 CB ARG A 7 -5.286 7.434 3.879 1.00 0.25 C ATOM 115 CG ARG A 7 -4.235 8.345 4.522 1.00 0.75 C ATOM 116 CD ARG A 7 -4.921 9.573 5.127 1.00 0.27 C ATOM 117 NE ARG A 7 -3.988 10.246 6.074 1.00 0.84 N ATOM 118 CZ ARG A 7 -4.234 11.462 6.478 1.00 1.47 C ATOM 119 NH1 ARG A 7 -5.296 12.090 6.052 1.00 1.42 N ATOM 120 NH2 ARG A 7 -3.418 12.052 7.309 1.00 2.18 N ATOM 0 H ARG A 7 -5.042 7.627 1.354 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.685 6.046 3.489 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.973 8.027 3.275 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.880 6.948 4.653 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.692 7.801 5.295 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.503 8.655 3.776 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -5.216 10.264 4.337 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -5.832 9.275 5.647 1.00 0.27 H new ATOM 0 HE ARG A 7 -3.157 9.756 6.406 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -5.934 11.630 5.403 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -5.488 13.041 6.368 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.588 11.562 7.643 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -3.611 13.003 7.625 1.00 2.18 H new ATOM 134 N ASN A 8 -6.210 5.172 1.690 1.00 0.18 N ATOM 135 CA ASN A 8 -7.159 4.056 1.385 1.00 0.17 C ATOM 136 C ASN A 8 -6.499 3.077 0.413 1.00 0.15 C ATOM 137 O ASN A 8 -7.118 2.144 -0.058 1.00 0.15 O ATOM 138 CB ASN A 8 -8.424 4.631 0.742 1.00 0.20 C ATOM 139 CG ASN A 8 -8.997 5.732 1.636 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.432 5.981 2.787 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -9.969 6.371 1.286 1.00 0.53 N flip ATOM 0 H ASN A 8 -6.142 5.886 0.964 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.418 3.535 2.307 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.193 5.033 -0.244 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -9.163 3.842 0.600 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.410 6.177 0.387 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.344 7.102 1.891 1.00 0.53 H new ATOM 148 N ARG A 9 -5.243 3.283 0.110 1.00 0.16 N ATOM 149 CA ARG A 9 -4.534 2.369 -0.832 1.00 0.17 C ATOM 150 C ARG A 9 -4.856 0.900 -0.470 1.00 0.16 C ATOM 151 O ARG A 9 -4.378 0.428 0.542 1.00 0.20 O ATOM 152 CB ARG A 9 -3.024 2.587 -0.691 1.00 0.22 C ATOM 153 CG ARG A 9 -2.271 1.556 -1.540 1.00 0.31 C ATOM 154 CD ARG A 9 -0.811 1.990 -1.693 1.00 0.88 C ATOM 155 NE ARG A 9 -0.315 2.531 -0.397 1.00 1.07 N ATOM 156 CZ ARG A 9 0.966 2.680 -0.200 1.00 1.73 C ATOM 157 NH1 ARG A 9 1.814 2.354 -1.138 1.00 2.25 N ATOM 158 NH2 ARG A 9 1.401 3.155 0.936 1.00 2.08 N ATOM 0 H ARG A 9 -4.677 4.048 0.477 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.856 2.577 -1.852 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.761 3.596 -1.009 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.730 2.496 0.355 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -2.322 0.574 -1.069 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.739 1.464 -2.520 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.199 1.143 -2.004 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -0.725 2.748 -2.472 1.00 0.88 H new ATOM 0 HE ARG A 9 -0.977 2.785 0.336 1.00 1.07 H new ATOM 0 HH11 ARG A 9 1.475 1.983 -2.025 1.00 2.25 H new ATOM 0 HH12 ARG A 9 2.815 2.471 -0.983 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.739 3.409 1.669 1.00 2.08 H new ATOM 0 HH22 ARG A 9 2.403 3.271 1.090 1.00 2.08 H new ATOM 172 N PRO A 10 -5.641 0.197 -1.278 1.00 0.16 N ATOM 173 CA PRO A 10 -5.971 -1.211 -0.970 1.00 0.17 C ATOM 174 C PRO A 10 -4.666 -2.021 -0.847 1.00 0.17 C ATOM 175 O PRO A 10 -3.966 -2.152 -1.829 1.00 0.20 O ATOM 176 CB PRO A 10 -6.820 -1.692 -2.174 1.00 0.21 C ATOM 177 CG PRO A 10 -7.107 -0.452 -3.067 1.00 0.24 C ATOM 178 CD PRO A 10 -6.245 0.712 -2.531 1.00 0.23 C ATOM 0 HA PRO A 10 -6.512 -1.331 -0.032 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -6.286 -2.456 -2.739 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.752 -2.142 -1.831 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -6.862 -0.664 -4.108 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -8.165 -0.192 -3.035 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -5.478 0.999 -3.250 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.851 1.598 -2.342 1.00 0.23 H new ATOM 186 N PRO A 11 -4.358 -2.538 0.339 1.00 0.16 N ATOM 187 CA PRO A 11 -3.127 -3.338 0.541 1.00 0.21 C ATOM 188 C PRO A 11 -3.047 -4.536 -0.409 1.00 0.22 C ATOM 189 O PRO A 11 -2.561 -5.589 -0.048 1.00 0.26 O ATOM 190 CB PRO A 11 -3.205 -3.802 2.009 1.00 0.25 C ATOM 191 CG PRO A 11 -4.322 -2.985 2.697 1.00 0.20 C ATOM 192 CD PRO A 11 -5.168 -2.360 1.577 1.00 0.15 C ATOM 0 HA PRO A 11 -2.233 -2.752 0.330 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -3.422 -4.869 2.063 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.251 -3.645 2.512 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -4.934 -3.625 3.332 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -3.897 -2.212 3.338 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.136 -2.854 1.490 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.365 -1.306 1.772 1.00 0.15 H new ATOM 200 N LEU A 12 -3.458 -4.372 -1.627 1.00 0.21 N ATOM 201 CA LEU A 12 -3.343 -5.473 -2.609 1.00 0.25 C ATOM 202 C LEU A 12 -1.957 -5.366 -3.190 1.00 0.25 C ATOM 203 O LEU A 12 -1.542 -6.079 -4.081 1.00 0.35 O ATOM 204 CB LEU A 12 -4.420 -5.362 -3.699 1.00 0.27 C ATOM 205 CG LEU A 12 -5.733 -6.012 -3.218 1.00 0.36 C ATOM 206 CD1 LEU A 12 -6.913 -5.435 -4.004 1.00 0.45 C ATOM 207 CD2 LEU A 12 -5.685 -7.531 -3.440 1.00 0.55 C ATOM 0 H LEU A 12 -3.873 -3.513 -1.988 1.00 0.21 H new ATOM 0 HA LEU A 12 -3.497 -6.443 -2.137 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -4.593 -4.314 -3.944 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -4.077 -5.850 -4.611 1.00 0.27 H new ATOM 0 HG LEU A 12 -5.856 -5.803 -2.155 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -7.839 -5.897 -3.661 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -6.964 -4.358 -3.845 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -6.777 -5.639 -5.066 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -6.618 -7.979 -3.096 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -5.552 -7.740 -4.502 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -4.851 -7.954 -2.880 1.00 0.55 H new ATOM 219 N GLU A 13 -1.244 -4.493 -2.588 1.00 0.25 N ATOM 220 CA GLU A 13 0.159 -4.244 -2.902 1.00 0.28 C ATOM 221 C GLU A 13 0.894 -4.932 -1.766 1.00 0.26 C ATOM 222 O GLU A 13 2.031 -5.346 -1.871 1.00 0.25 O ATOM 223 CB GLU A 13 0.395 -2.742 -2.858 1.00 0.33 C ATOM 224 CG GLU A 13 0.030 -2.112 -4.207 1.00 0.52 C ATOM 225 CD GLU A 13 1.095 -2.452 -5.250 1.00 0.68 C ATOM 226 OE1 GLU A 13 1.013 -3.525 -5.827 1.00 1.33 O ATOM 227 OE2 GLU A 13 1.974 -1.633 -5.460 1.00 1.29 O ATOM 0 H GLU A 13 -1.605 -3.902 -1.839 1.00 0.25 H new ATOM 0 HA GLU A 13 0.477 -4.603 -3.881 1.00 0.28 H new ATOM 0 HB2 GLU A 13 -0.204 -2.295 -2.065 1.00 0.33 H new ATOM 0 HB3 GLU A 13 1.439 -2.537 -2.623 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -0.943 -2.477 -4.537 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -0.055 -1.030 -4.101 1.00 0.52 H new ATOM 234 N GLU A 14 0.166 -5.093 -0.684 1.00 0.31 N ATOM 235 CA GLU A 14 0.652 -5.785 0.511 1.00 0.36 C ATOM 236 C GLU A 14 2.160 -5.573 0.720 1.00 0.31 C ATOM 237 O GLU A 14 2.838 -6.387 1.311 1.00 0.30 O ATOM 238 CB GLU A 14 0.237 -7.262 0.343 1.00 0.47 C ATOM 239 CG GLU A 14 1.398 -8.140 -0.164 1.00 1.42 C ATOM 240 CD GLU A 14 0.839 -9.397 -0.841 1.00 2.33 C ATOM 241 OE1 GLU A 14 0.559 -9.333 -2.026 1.00 2.99 O ATOM 242 OE2 GLU A 14 0.701 -10.400 -0.160 1.00 2.94 O ATOM 0 H GLU A 14 -0.790 -4.748 -0.598 1.00 0.31 H new ATOM 0 HA GLU A 14 0.212 -5.384 1.424 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -0.118 -7.649 1.298 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -0.597 -7.326 -0.356 1.00 0.47 H new ATOM 0 HG2 GLU A 14 2.011 -7.578 -0.869 1.00 1.42 H new ATOM 0 HG3 GLU A 14 2.045 -8.420 0.668 1.00 1.42 H new ATOM 249 N ASP A 15 2.682 -4.456 0.282 1.00 0.36 N ATOM 250 CA ASP A 15 4.130 -4.185 0.504 1.00 0.46 C ATOM 251 C ASP A 15 4.413 -2.712 0.393 1.00 0.57 C ATOM 252 O ASP A 15 5.431 -2.291 -0.126 1.00 0.88 O ATOM 253 CB ASP A 15 4.986 -4.937 -0.502 1.00 0.54 C ATOM 254 CG ASP A 15 6.167 -5.635 0.190 1.00 0.81 C ATOM 255 OD1 ASP A 15 5.929 -6.606 0.889 1.00 1.65 O ATOM 256 OD2 ASP A 15 7.286 -5.185 0.006 1.00 1.16 O ATOM 0 H ASP A 15 2.171 -3.727 -0.216 1.00 0.36 H new ATOM 0 HA ASP A 15 4.380 -4.528 1.508 1.00 0.46 H new ATOM 0 HB2 ASP A 15 4.377 -5.676 -1.022 1.00 0.54 H new ATOM 0 HB3 ASP A 15 5.360 -4.244 -1.256 1.00 0.54 H new ATOM 261 N ASP A 16 3.535 -1.920 0.848 1.00 0.46 N ATOM 262 CA ASP A 16 3.773 -0.484 0.725 1.00 0.60 C ATOM 263 C ASP A 16 3.997 -0.190 -0.744 1.00 0.77 C ATOM 264 O ASP A 16 4.947 0.460 -1.129 1.00 0.82 O ATOM 265 CB ASP A 16 4.987 -0.058 1.559 1.00 0.62 C ATOM 266 CG ASP A 16 4.944 1.454 1.795 1.00 0.84 C ATOM 267 OD1 ASP A 16 3.957 1.920 2.342 1.00 1.51 O ATOM 268 OD2 ASP A 16 5.897 2.119 1.426 1.00 1.29 O ATOM 0 H ASP A 16 2.662 -2.193 1.300 1.00 0.46 H new ATOM 0 HA ASP A 16 2.918 0.078 1.101 1.00 0.60 H new ATOM 0 HB2 ASP A 16 4.988 -0.585 2.513 1.00 0.62 H new ATOM 0 HB3 ASP A 16 5.908 -0.330 1.044 1.00 0.62 H new ATOM 273 N GLU A 17 3.105 -0.713 -1.546 1.00 0.96 N ATOM 274 CA GLU A 17 3.158 -0.554 -3.021 1.00 1.28 C ATOM 275 C GLU A 17 3.876 -1.753 -3.661 1.00 1.40 C ATOM 276 O GLU A 17 4.273 -1.657 -4.802 1.00 1.56 O ATOM 277 CB GLU A 17 3.866 0.761 -3.422 1.00 1.58 C ATOM 278 CG GLU A 17 3.385 1.219 -4.807 1.00 2.01 C ATOM 279 CD GLU A 17 1.978 1.808 -4.691 1.00 2.65 C ATOM 280 OE1 GLU A 17 1.857 2.902 -4.165 1.00 3.00 O ATOM 281 OE2 GLU A 17 1.046 1.155 -5.130 1.00 3.37 O ATOM 0 H GLU A 17 2.312 -1.265 -1.219 1.00 0.96 H new ATOM 0 HA GLU A 17 2.132 -0.512 -3.388 1.00 1.28 H new ATOM 0 HB2 GLU A 17 3.659 1.535 -2.683 1.00 1.58 H new ATOM 0 HB3 GLU A 17 4.946 0.613 -3.434 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.070 1.963 -5.213 1.00 2.01 H new ATOM 0 HG3 GLU A 17 3.382 0.377 -5.499 1.00 2.01 H new ATOM 288 N GLU A 18 4.073 -2.887 -2.967 1.00 1.72 N ATOM 289 CA GLU A 18 4.783 -4.031 -3.648 1.00 2.04 C ATOM 290 C GLU A 18 6.288 -3.769 -3.578 1.00 2.18 C ATOM 291 O GLU A 18 7.069 -4.356 -4.302 1.00 2.34 O ATOM 292 CB GLU A 18 4.325 -4.167 -5.121 1.00 2.61 C ATOM 293 CG GLU A 18 4.335 -5.642 -5.548 1.00 3.01 C ATOM 294 CD GLU A 18 4.068 -5.740 -7.051 1.00 3.74 C ATOM 295 OE1 GLU A 18 4.997 -5.527 -7.813 1.00 4.16 O ATOM 296 OE2 GLU A 18 2.940 -6.028 -7.414 1.00 4.30 O ATOM 0 H GLU A 18 3.782 -3.052 -2.003 1.00 1.72 H new ATOM 0 HA GLU A 18 4.541 -4.966 -3.143 1.00 2.04 H new ATOM 0 HB2 GLU A 18 3.323 -3.755 -5.237 1.00 2.61 H new ATOM 0 HB3 GLU A 18 4.984 -3.589 -5.769 1.00 2.61 H new ATOM 0 HG2 GLU A 18 5.297 -6.094 -5.309 1.00 3.01 H new ATOM 0 HG3 GLU A 18 3.576 -6.197 -4.996 1.00 3.01 H new ATOM 303 N GLY A 19 6.696 -2.885 -2.705 1.00 2.51 N ATOM 304 CA GLY A 19 8.149 -2.576 -2.579 1.00 3.05 C ATOM 305 C GLY A 19 8.703 -2.148 -3.940 1.00 3.68 C ATOM 306 O GLY A 19 9.743 -2.607 -4.370 1.00 4.25 O ATOM 0 H GLY A 19 6.085 -2.365 -2.075 1.00 2.51 H new ATOM 0 HA2 GLY A 19 8.300 -1.782 -1.848 1.00 3.05 H new ATOM 0 HA3 GLY A 19 8.687 -3.451 -2.215 1.00 3.05 H new ATOM 310 N GLU A 20 8.015 -1.272 -4.620 1.00 3.78 N ATOM 311 CA GLU A 20 8.503 -0.815 -5.953 1.00 4.49 C ATOM 312 C GLU A 20 7.658 0.369 -6.426 1.00 5.04 C ATOM 313 O GLU A 20 8.239 1.354 -6.849 1.00 5.55 O ATOM 314 CB GLU A 20 8.385 -1.961 -6.960 1.00 4.64 C ATOM 315 CG GLU A 20 9.185 -1.619 -8.219 1.00 5.45 C ATOM 316 CD GLU A 20 10.682 -1.712 -7.914 1.00 5.91 C ATOM 317 OE1 GLU A 20 11.044 -2.506 -7.060 1.00 6.11 O ATOM 318 OE2 GLU A 20 11.439 -0.988 -8.538 1.00 6.35 O ATOM 319 OXT GLU A 20 6.444 0.270 -6.358 1.00 5.21 O ATOM 0 H GLU A 20 7.138 -0.853 -4.311 1.00 3.78 H new ATOM 0 HA GLU A 20 9.546 -0.508 -5.873 1.00 4.49 H new ATOM 0 HB2 GLU A 20 8.758 -2.886 -6.520 1.00 4.64 H new ATOM 0 HB3 GLU A 20 7.339 -2.128 -7.215 1.00 4.64 H new ATOM 0 HG2 GLU A 20 8.924 -2.304 -9.026 1.00 5.45 H new ATOM 0 HG3 GLU A 20 8.934 -0.615 -8.560 1.00 5.45 H new TER 326 GLU A 20