USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 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+ 152:sc= 0.0189 (180deg=-0.562) USER MOD Single : A 1 LYS NZ :NH3+ -132:sc= -2.85! (180deg=-5.37!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN :FLIP amide:sc= -1.6 F(o=-4.2!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.532 16.892 -2.529 1.00 0.67 N ATOM 2 CA LYS A 1 -0.578 15.541 -1.899 1.00 0.47 C ATOM 3 C LYS A 1 -1.982 14.955 -2.054 1.00 0.39 C ATOM 4 O LYS A 1 -2.864 15.574 -2.617 1.00 0.49 O ATOM 5 CB LYS A 1 -0.235 15.661 -0.413 1.00 0.51 C ATOM 6 CG LYS A 1 -1.061 16.788 0.213 1.00 0.67 C ATOM 7 CD LYS A 1 -1.016 16.672 1.740 1.00 1.46 C ATOM 8 CE LYS A 1 0.435 16.748 2.226 1.00 1.94 C ATOM 9 NZ LYS A 1 1.091 15.423 2.042 1.00 2.80 N ATOM 0 H1 LYS A 1 0.188 17.472 -2.054 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.291 16.797 -3.536 1.00 0.67 H new ATOM 0 H3 LYS A 1 -1.461 17.350 -2.437 1.00 0.67 H new ATOM 0 HA LYS A 1 0.144 14.886 -2.387 1.00 0.47 H new ATOM 0 HB2 LYS A 1 -0.441 14.719 0.096 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.829 15.864 -0.290 1.00 0.51 H new ATOM 0 HG2 LYS A 1 -0.670 17.756 -0.100 1.00 0.67 H new ATOM 0 HG3 LYS A 1 -2.092 16.733 -0.136 1.00 0.67 H new ATOM 0 HD2 LYS A 1 -1.602 17.472 2.192 1.00 1.46 H new ATOM 0 HD3 LYS A 1 -1.466 15.730 2.055 1.00 1.46 H new ATOM 0 HE2 LYS A 1 0.976 17.514 1.670 1.00 1.94 H new ATOM 0 HE3 LYS A 1 0.463 17.037 3.277 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 1.587 15.157 2.916 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 0.370 14.706 1.821 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 1.774 15.479 1.260 1.00 2.80 H new ATOM 25 N VAL A 2 -2.198 13.766 -1.560 1.00 0.27 N ATOM 26 CA VAL A 2 -3.546 13.144 -1.679 1.00 0.27 C ATOM 27 C VAL A 2 -3.676 12.022 -0.644 1.00 0.25 C ATOM 28 O VAL A 2 -4.111 10.928 -0.936 1.00 0.33 O ATOM 29 CB VAL A 2 -3.726 12.599 -3.108 1.00 0.39 C ATOM 30 CG1 VAL A 2 -2.739 11.447 -3.367 1.00 1.27 C ATOM 31 CG2 VAL A 2 -5.171 12.109 -3.313 1.00 1.44 C ATOM 0 H VAL A 2 -1.499 13.199 -1.080 1.00 0.27 H new ATOM 0 HA VAL A 2 -4.324 13.883 -1.488 1.00 0.27 H new ATOM 0 HB VAL A 2 -3.522 13.403 -3.815 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -2.877 11.071 -4.381 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -1.718 11.810 -3.250 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -2.922 10.643 -2.654 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -5.285 11.726 -4.327 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -5.391 11.315 -2.599 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -5.862 12.938 -3.158 1.00 1.44 H new ATOM 41 N GLY A 3 -3.301 12.303 0.576 1.00 0.21 N ATOM 42 CA GLY A 3 -3.390 11.281 1.666 1.00 0.27 C ATOM 43 C GLY A 3 -4.695 10.515 1.566 1.00 0.28 C ATOM 44 O GLY A 3 -4.774 9.347 1.863 1.00 0.37 O ATOM 0 H GLY A 3 -2.932 13.208 0.869 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.549 10.591 1.596 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.321 11.769 2.638 1.00 0.27 H new ATOM 48 N PHE A 4 -5.692 11.198 1.134 1.00 0.22 N ATOM 49 CA PHE A 4 -7.048 10.639 0.956 1.00 0.30 C ATOM 50 C PHE A 4 -7.048 9.163 0.682 1.00 0.28 C ATOM 51 O PHE A 4 -7.560 8.324 1.399 1.00 0.35 O ATOM 52 CB PHE A 4 -7.593 11.254 -0.340 1.00 0.34 C ATOM 53 CG PHE A 4 -8.205 12.591 -0.065 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.529 12.631 0.351 1.00 1.38 C ATOM 55 CD2 PHE A 4 -7.470 13.764 -0.220 1.00 0.97 C ATOM 56 CE1 PHE A 4 -10.141 13.860 0.619 1.00 1.50 C ATOM 57 CE2 PHE A 4 -8.074 15.000 0.045 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.411 15.049 0.467 1.00 0.57 C ATOM 0 H PHE A 4 -5.622 12.183 0.880 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.613 10.844 1.866 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.788 11.358 -1.067 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.337 10.590 -0.781 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -10.086 11.713 0.468 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -6.440 13.721 -0.543 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -11.171 13.894 0.942 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -7.511 15.914 -0.075 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.878 16.000 0.675 1.00 0.57 H new ATOM 68 N PHE A 5 -6.571 8.930 -0.466 1.00 0.25 N ATOM 69 CA PHE A 5 -6.559 7.663 -1.083 1.00 0.29 C ATOM 70 C PHE A 5 -5.248 7.012 -0.753 1.00 0.32 C ATOM 71 O PHE A 5 -5.121 5.808 -0.644 1.00 0.49 O ATOM 72 CB PHE A 5 -6.694 8.033 -2.553 1.00 0.30 C ATOM 73 CG PHE A 5 -6.165 6.939 -3.423 1.00 0.35 C ATOM 74 CD1 PHE A 5 -4.793 6.849 -3.575 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.017 6.040 -4.066 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.241 5.846 -4.380 1.00 0.75 C ATOM 77 CE2 PHE A 5 -6.476 5.033 -4.874 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.085 4.935 -5.032 1.00 0.60 C ATOM 0 H PHE A 5 -6.150 9.659 -1.042 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.332 6.958 -0.776 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -7.741 8.220 -2.792 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.152 8.957 -2.752 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.147 7.553 -3.072 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.087 6.121 -3.941 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.170 5.774 -4.499 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.128 4.333 -5.375 1.00 0.95 H new ATOM 0 HZ PHE A 5 -4.665 4.159 -5.655 1.00 0.60 H new ATOM 88 N LYS A 6 -4.277 7.833 -0.555 1.00 0.26 N ATOM 89 CA LYS A 6 -2.951 7.311 -0.181 1.00 0.28 C ATOM 90 C LYS A 6 -3.119 6.720 1.215 1.00 0.26 C ATOM 91 O LYS A 6 -2.270 6.016 1.723 1.00 0.31 O ATOM 92 CB LYS A 6 -1.922 8.463 -0.198 1.00 0.32 C ATOM 93 CG LYS A 6 -0.898 8.249 -1.322 1.00 0.41 C ATOM 94 CD LYS A 6 0.209 9.298 -1.211 1.00 0.42 C ATOM 95 CE LYS A 6 1.305 9.000 -2.237 1.00 1.18 C ATOM 96 NZ LYS A 6 2.353 10.056 -2.164 1.00 1.84 N ATOM 0 H LYS A 6 -4.342 8.848 -0.636 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.585 6.553 -0.873 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.434 9.415 -0.340 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.411 8.517 0.763 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -0.473 7.248 -1.255 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -1.387 8.323 -2.293 1.00 0.41 H new ATOM 0 HD2 LYS A 6 -0.201 10.293 -1.381 1.00 0.42 H new ATOM 0 HD3 LYS A 6 0.628 9.294 -0.205 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.745 8.022 -2.042 1.00 1.18 H new ATOM 0 HE3 LYS A 6 0.879 8.964 -3.240 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 3.098 9.854 -2.861 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 1.927 10.982 -2.370 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 2.766 10.070 -1.210 1.00 1.84 H new ATOM 110 N ARG A 7 -4.244 7.004 1.824 1.00 0.23 N ATOM 111 CA ARG A 7 -4.537 6.475 3.172 1.00 0.22 C ATOM 112 C ARG A 7 -5.437 5.252 3.022 1.00 0.17 C ATOM 113 O ARG A 7 -5.567 4.443 3.919 1.00 0.15 O ATOM 114 CB ARG A 7 -5.271 7.560 3.960 1.00 0.25 C ATOM 115 CG ARG A 7 -4.271 8.589 4.519 1.00 0.75 C ATOM 116 CD ARG A 7 -3.719 8.115 5.870 1.00 0.27 C ATOM 117 NE ARG A 7 -2.454 8.843 6.172 1.00 0.84 N ATOM 118 CZ ARG A 7 -1.966 8.830 7.383 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.585 8.176 8.328 1.00 1.42 N ATOM 120 NH2 ARG A 7 -0.860 9.468 7.649 1.00 2.18 N ATOM 0 H ARG A 7 -4.978 7.591 1.428 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.621 6.195 3.692 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.994 8.060 3.316 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.832 7.108 4.778 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.452 8.731 3.814 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -4.761 9.555 4.637 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -4.451 8.294 6.657 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -3.536 7.041 5.844 1.00 0.27 H new ATOM 0 HE ARG A 7 -1.969 9.352 5.432 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -3.449 7.676 8.120 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -2.204 8.165 9.274 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -0.375 9.978 6.911 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -0.480 9.457 8.595 1.00 2.18 H new ATOM 134 N ASN A 8 -6.059 5.130 1.884 1.00 0.18 N ATOM 135 CA ASN A 8 -6.974 3.973 1.619 1.00 0.17 C ATOM 136 C ASN A 8 -6.462 3.179 0.415 1.00 0.15 C ATOM 137 O ASN A 8 -7.191 2.429 -0.202 1.00 0.15 O ATOM 138 CB ASN A 8 -8.378 4.500 1.313 1.00 0.20 C ATOM 139 CG ASN A 8 -9.332 3.324 1.095 1.00 0.21 C ATOM 140 OD1 ASN A 8 -8.954 2.121 1.432 1.00 0.48 O flip ATOM 141 ND2 ASN A 8 -10.433 3.501 0.614 1.00 0.53 N flip ATOM 0 H ASN A 8 -5.974 5.790 1.111 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.004 3.326 2.496 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.732 5.120 2.136 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.355 5.132 0.425 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.729 4.441 0.350 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -11.061 2.710 0.474 1.00 0.53 H new ATOM 148 N ARG A 9 -5.212 3.337 0.074 1.00 0.16 N ATOM 149 CA ARG A 9 -4.652 2.602 -1.079 1.00 0.17 C ATOM 150 C ARG A 9 -5.021 1.104 -0.958 1.00 0.16 C ATOM 151 O ARG A 9 -5.165 0.615 0.143 1.00 0.20 O ATOM 152 CB ARG A 9 -3.123 2.796 -1.046 1.00 0.22 C ATOM 153 CG ARG A 9 -2.446 1.734 -0.152 1.00 0.31 C ATOM 154 CD ARG A 9 -1.083 2.239 0.326 1.00 0.88 C ATOM 155 NE ARG A 9 -0.387 1.147 1.084 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.938 0.579 2.126 1.00 1.73 C ATOM 157 NH1 ARG A 9 -2.000 1.093 2.681 1.00 2.25 N ATOM 158 NH2 ARG A 9 -0.390 -0.479 2.650 1.00 2.08 N ATOM 0 H ARG A 9 -4.554 3.951 0.554 1.00 0.16 H new ATOM 0 HA ARG A 9 -5.053 2.972 -2.023 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.723 2.732 -2.058 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.888 3.793 -0.673 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -3.081 1.511 0.706 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.323 0.804 -0.708 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -0.478 2.548 -0.526 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.210 3.115 0.962 1.00 0.88 H new ATOM 0 HE ARG A 9 0.537 0.840 0.780 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -2.410 1.947 2.303 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -2.421 0.641 3.493 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.466 -0.862 2.248 1.00 2.08 H new ATOM 0 HH22 ARG A 9 -0.816 -0.925 3.462 1.00 2.08 H new ATOM 172 N PRO A 10 -5.132 0.402 -2.070 1.00 0.16 N ATOM 173 CA PRO A 10 -5.443 -1.037 -2.022 1.00 0.17 C ATOM 174 C PRO A 10 -4.361 -1.740 -1.172 1.00 0.17 C ATOM 175 O PRO A 10 -3.218 -1.736 -1.574 1.00 0.20 O ATOM 176 CB PRO A 10 -5.386 -1.503 -3.501 1.00 0.21 C ATOM 177 CG PRO A 10 -5.044 -0.258 -4.372 1.00 0.24 C ATOM 178 CD PRO A 10 -4.965 0.961 -3.429 1.00 0.23 C ATOM 0 HA PRO A 10 -6.412 -1.263 -1.577 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -4.632 -2.279 -3.629 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -6.341 -1.933 -3.805 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -4.097 -0.402 -4.892 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -5.806 -0.103 -5.135 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.010 1.477 -3.529 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -5.745 1.687 -3.656 1.00 0.23 H new ATOM 186 N PRO A 11 -4.730 -2.308 -0.027 1.00 0.16 N ATOM 187 CA PRO A 11 -3.758 -3.009 0.850 1.00 0.21 C ATOM 188 C PRO A 11 -2.982 -4.098 0.103 1.00 0.22 C ATOM 189 O PRO A 11 -2.749 -5.169 0.626 1.00 0.26 O ATOM 190 CB PRO A 11 -4.625 -3.621 1.968 1.00 0.25 C ATOM 191 CG PRO A 11 -6.012 -2.945 1.900 1.00 0.20 C ATOM 192 CD PRO A 11 -6.118 -2.290 0.513 1.00 0.15 C ATOM 0 HA PRO A 11 -2.996 -2.327 1.228 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -4.717 -4.699 1.836 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -4.166 -3.457 2.943 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -6.807 -3.677 2.044 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -6.118 -2.200 2.689 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.800 -2.842 -0.133 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -6.501 -1.272 0.585 1.00 0.15 H new ATOM 200 N LEU A 12 -2.538 -3.826 -1.086 1.00 0.21 N ATOM 201 CA LEU A 12 -1.736 -4.830 -1.821 1.00 0.25 C ATOM 202 C LEU A 12 -0.348 -4.762 -1.251 1.00 0.25 C ATOM 203 O LEU A 12 0.543 -5.533 -1.548 1.00 0.35 O ATOM 204 CB LEU A 12 -1.741 -4.551 -3.333 1.00 0.27 C ATOM 205 CG LEU A 12 -0.886 -3.289 -3.662 1.00 0.36 C ATOM 206 CD1 LEU A 12 0.511 -3.694 -4.157 1.00 0.45 C ATOM 207 CD2 LEU A 12 -1.573 -2.463 -4.759 1.00 0.55 C ATOM 0 H LEU A 12 -2.697 -2.949 -1.581 1.00 0.21 H new ATOM 0 HA LEU A 12 -2.155 -5.829 -1.702 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -1.346 -5.414 -3.869 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -2.765 -4.403 -3.677 1.00 0.27 H new ATOM 0 HG LEU A 12 -0.791 -2.699 -2.751 1.00 0.36 H new ATOM 0 HD11 LEU A 12 1.091 -2.799 -4.381 1.00 0.45 H new ATOM 0 HD12 LEU A 12 1.018 -4.271 -3.384 1.00 0.45 H new ATOM 0 HD13 LEU A 12 0.416 -4.300 -5.058 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -0.970 -1.583 -4.983 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -1.679 -3.069 -5.659 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -2.558 -2.149 -4.415 1.00 0.55 H new ATOM 219 N GLU A 13 -0.235 -3.860 -0.360 1.00 0.25 N ATOM 220 CA GLU A 13 0.991 -3.643 0.407 1.00 0.28 C ATOM 221 C GLU A 13 0.724 -4.361 1.723 1.00 0.26 C ATOM 222 O GLU A 13 1.613 -4.708 2.474 1.00 0.25 O ATOM 223 CB GLU A 13 1.162 -2.138 0.613 1.00 0.33 C ATOM 224 CG GLU A 13 1.977 -1.548 -0.548 1.00 0.52 C ATOM 225 CD GLU A 13 1.951 -0.021 -0.479 1.00 0.68 C ATOM 226 OE1 GLU A 13 0.941 0.552 -0.849 1.00 1.29 O ATOM 227 OE2 GLU A 13 2.944 0.549 -0.058 1.00 1.33 O ATOM 0 H GLU A 13 -0.991 -3.221 -0.114 1.00 0.25 H new ATOM 0 HA GLU A 13 1.899 -4.010 -0.071 1.00 0.28 H new ATOM 0 HB2 GLU A 13 0.186 -1.655 0.668 1.00 0.33 H new ATOM 0 HB3 GLU A 13 1.667 -1.945 1.560 1.00 0.33 H new ATOM 0 HG2 GLU A 13 3.006 -1.905 -0.500 1.00 0.52 H new ATOM 0 HG3 GLU A 13 1.567 -1.885 -1.500 1.00 0.52 H new ATOM 234 N GLU A 14 -0.546 -4.627 1.935 1.00 0.31 N ATOM 235 CA GLU A 14 -1.040 -5.368 3.105 1.00 0.36 C ATOM 236 C GLU A 14 -0.116 -5.231 4.325 1.00 0.31 C ATOM 237 O GLU A 14 0.027 -6.142 5.115 1.00 0.30 O ATOM 238 CB GLU A 14 -1.238 -6.825 2.634 1.00 0.47 C ATOM 239 CG GLU A 14 -0.036 -7.726 2.990 1.00 1.42 C ATOM 240 CD GLU A 14 0.047 -8.896 2.001 1.00 2.33 C ATOM 241 OE1 GLU A 14 -0.993 -9.313 1.519 1.00 2.94 O ATOM 242 OE2 GLU A 14 1.150 -9.352 1.745 1.00 2.99 O ATOM 0 H GLU A 14 -1.287 -4.336 1.297 1.00 0.31 H new ATOM 0 HA GLU A 14 -1.985 -4.959 3.463 1.00 0.36 H new ATOM 0 HB2 GLU A 14 -2.141 -7.232 3.089 1.00 0.47 H new ATOM 0 HB3 GLU A 14 -1.391 -6.838 1.555 1.00 0.47 H new ATOM 0 HG2 GLU A 14 0.886 -7.146 2.960 1.00 1.42 H new ATOM 0 HG3 GLU A 14 -0.142 -8.104 4.007 1.00 1.42 H new ATOM 249 N ASP A 15 0.477 -4.082 4.517 1.00 0.36 N ATOM 250 CA ASP A 15 1.343 -3.897 5.716 1.00 0.46 C ATOM 251 C ASP A 15 1.476 -2.434 6.041 1.00 0.57 C ATOM 252 O ASP A 15 2.540 -1.947 6.378 1.00 0.88 O ATOM 253 CB ASP A 15 2.725 -4.483 5.486 1.00 0.54 C ATOM 254 CG ASP A 15 3.192 -5.290 6.707 1.00 0.81 C ATOM 255 OD1 ASP A 15 3.283 -4.710 7.776 1.00 1.16 O ATOM 256 OD2 ASP A 15 3.450 -6.472 6.548 1.00 1.65 O ATOM 0 H ASP A 15 0.400 -3.272 3.902 1.00 0.36 H new ATOM 0 HA ASP A 15 0.873 -4.418 6.550 1.00 0.46 H new ATOM 0 HB2 ASP A 15 2.709 -5.125 4.606 1.00 0.54 H new ATOM 0 HB3 ASP A 15 3.435 -3.681 5.283 1.00 0.54 H new ATOM 261 N ASP A 16 0.434 -1.717 5.930 1.00 0.46 N ATOM 262 CA ASP A 16 0.546 -0.286 6.210 1.00 0.60 C ATOM 263 C ASP A 16 1.640 0.262 5.316 1.00 0.77 C ATOM 264 O ASP A 16 2.475 1.043 5.724 1.00 0.82 O ATOM 265 CB ASP A 16 0.849 -0.033 7.700 1.00 0.62 C ATOM 266 CG ASP A 16 -0.459 0.052 8.492 1.00 0.84 C ATOM 267 OD1 ASP A 16 -1.329 0.805 8.084 1.00 1.29 O ATOM 268 OD2 ASP A 16 -0.569 -0.637 9.493 1.00 1.51 O ATOM 0 H ASP A 16 -0.492 -2.049 5.659 1.00 0.46 H new ATOM 0 HA ASP A 16 -0.396 0.221 6.003 1.00 0.60 H new ATOM 0 HB2 ASP A 16 1.471 -0.836 8.095 1.00 0.62 H new ATOM 0 HB3 ASP A 16 1.413 0.893 7.813 1.00 0.62 H new ATOM 273 N GLU A 17 1.602 -0.194 4.090 1.00 0.96 N ATOM 274 CA GLU A 17 2.576 0.205 3.040 1.00 1.28 C ATOM 275 C GLU A 17 3.683 -0.850 2.909 1.00 1.40 C ATOM 276 O GLU A 17 4.734 -0.542 2.392 1.00 1.56 O ATOM 277 CB GLU A 17 3.192 1.590 3.336 1.00 1.58 C ATOM 278 CG GLU A 17 3.688 2.242 2.037 1.00 2.01 C ATOM 279 CD GLU A 17 4.346 3.584 2.362 1.00 2.65 C ATOM 280 OE1 GLU A 17 5.352 3.578 3.051 1.00 3.37 O ATOM 281 OE2 GLU A 17 3.831 4.597 1.916 1.00 3.00 O ATOM 0 H GLU A 17 0.900 -0.858 3.765 1.00 0.96 H new ATOM 0 HA GLU A 17 2.036 0.274 2.096 1.00 1.28 H new ATOM 0 HB2 GLU A 17 2.450 2.231 3.812 1.00 1.58 H new ATOM 0 HB3 GLU A 17 4.020 1.485 4.037 1.00 1.58 H new ATOM 0 HG2 GLU A 17 4.401 1.586 1.537 1.00 2.01 H new ATOM 0 HG3 GLU A 17 2.855 2.390 1.350 1.00 2.01 H new ATOM 288 N GLU A 18 3.493 -2.093 3.367 1.00 1.72 N ATOM 289 CA GLU A 18 4.612 -3.090 3.209 1.00 2.04 C ATOM 290 C GLU A 18 5.638 -2.829 4.311 1.00 2.18 C ATOM 291 O GLU A 18 6.772 -3.261 4.238 1.00 2.34 O ATOM 292 CB GLU A 18 5.271 -2.962 1.813 1.00 2.61 C ATOM 293 CG GLU A 18 5.741 -4.336 1.319 1.00 3.01 C ATOM 294 CD GLU A 18 6.352 -4.197 -0.076 1.00 3.74 C ATOM 295 OE1 GLU A 18 6.092 -3.192 -0.717 1.00 4.30 O ATOM 296 OE2 GLU A 18 7.069 -5.098 -0.480 1.00 4.16 O ATOM 0 H GLU A 18 2.647 -2.437 3.822 1.00 1.72 H new ATOM 0 HA GLU A 18 4.220 -4.103 3.292 1.00 2.04 H new ATOM 0 HB2 GLU A 18 4.560 -2.537 1.105 1.00 2.61 H new ATOM 0 HB3 GLU A 18 6.117 -2.277 1.864 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.476 -4.750 2.009 1.00 3.01 H new ATOM 0 HG3 GLU A 18 4.902 -5.031 1.292 1.00 3.01 H new ATOM 303 N GLY A 19 5.241 -2.118 5.336 1.00 2.51 N ATOM 304 CA GLY A 19 6.188 -1.821 6.448 1.00 3.05 C ATOM 305 C GLY A 19 6.632 -3.130 7.105 1.00 3.68 C ATOM 306 O GLY A 19 7.182 -4.003 6.463 1.00 4.25 O ATOM 0 H GLY A 19 4.304 -1.732 5.449 1.00 2.51 H new ATOM 0 HA2 GLY A 19 7.055 -1.281 6.067 1.00 3.05 H new ATOM 0 HA3 GLY A 19 5.709 -1.176 7.185 1.00 3.05 H new ATOM 310 N GLU A 20 6.398 -3.271 8.380 1.00 3.78 N ATOM 311 CA GLU A 20 6.806 -4.522 9.080 1.00 4.49 C ATOM 312 C GLU A 20 6.205 -5.731 8.360 1.00 5.04 C ATOM 313 O GLU A 20 5.058 -6.047 8.633 1.00 5.55 O ATOM 314 CB GLU A 20 6.301 -4.485 10.524 1.00 4.64 C ATOM 315 CG GLU A 20 6.601 -3.116 11.137 1.00 5.45 C ATOM 316 CD GLU A 20 6.313 -3.153 12.638 1.00 5.91 C ATOM 317 OE1 GLU A 20 6.945 -3.940 13.323 1.00 6.11 O ATOM 318 OE2 GLU A 20 5.463 -2.396 13.078 1.00 6.35 O ATOM 319 OXT GLU A 20 6.900 -6.320 7.550 1.00 5.21 O ATOM 0 H GLU A 20 5.942 -2.574 8.968 1.00 3.78 H new ATOM 0 HA GLU A 20 7.893 -4.602 9.076 1.00 4.49 H new ATOM 0 HB2 GLU A 20 5.229 -4.679 10.550 1.00 4.64 H new ATOM 0 HB3 GLU A 20 6.782 -5.270 11.108 1.00 4.64 H new ATOM 0 HG2 GLU A 20 7.643 -2.849 10.963 1.00 5.45 H new ATOM 0 HG3 GLU A 20 5.991 -2.350 10.658 1.00 5.45 H new TER 326 GLU A 20