USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=3 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+ -150:sc= -0.32 (180deg=-1.39!) USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0113) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0507 (180deg=-0.631) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.377 15.014 -2.323 1.00 0.67 N ATOM 2 CA LYS A 1 0.244 14.065 -1.182 1.00 0.47 C ATOM 3 C LYS A 1 -1.236 13.880 -0.843 1.00 0.39 C ATOM 4 O LYS A 1 -1.671 14.162 0.257 1.00 0.49 O ATOM 5 CB LYS A 1 0.982 14.628 0.040 1.00 0.51 C ATOM 6 CG LYS A 1 2.473 14.841 -0.292 1.00 0.67 C ATOM 7 CD LYS A 1 3.270 13.540 -0.061 1.00 1.46 C ATOM 8 CE LYS A 1 3.697 13.434 1.409 1.00 1.94 C ATOM 9 NZ LYS A 1 4.904 14.279 1.635 1.00 2.80 N ATOM 0 H1 LYS A 1 1.227 14.778 -2.874 1.00 0.67 H new ATOM 0 H2 LYS A 1 -0.462 14.942 -2.934 1.00 0.67 H new ATOM 0 H3 LYS A 1 0.459 15.985 -1.959 1.00 0.67 H new ATOM 0 HA LYS A 1 0.677 13.103 -1.457 1.00 0.47 H new ATOM 0 HB2 LYS A 1 0.531 15.573 0.344 1.00 0.51 H new ATOM 0 HB3 LYS A 1 0.883 13.942 0.882 1.00 0.51 H new ATOM 0 HG2 LYS A 1 2.579 15.160 -1.329 1.00 0.67 H new ATOM 0 HG3 LYS A 1 2.880 15.639 0.330 1.00 0.67 H new ATOM 0 HD2 LYS A 1 2.660 12.678 -0.333 1.00 1.46 H new ATOM 0 HD3 LYS A 1 4.149 13.525 -0.705 1.00 1.46 H new ATOM 0 HE2 LYS A 1 2.885 13.759 2.060 1.00 1.94 H new ATOM 0 HE3 LYS A 1 3.913 12.396 1.663 1.00 1.94 H new ATOM 0 HZ1 LYS A 1 5.265 14.118 2.597 1.00 2.80 H new ATOM 0 HZ2 LYS A 1 5.638 14.028 0.943 1.00 2.80 H new ATOM 0 HZ3 LYS A 1 4.652 15.282 1.524 1.00 2.80 H new ATOM 25 N VAL A 2 -2.015 13.409 -1.778 1.00 0.27 N ATOM 26 CA VAL A 2 -3.465 13.206 -1.508 1.00 0.27 C ATOM 27 C VAL A 2 -3.640 12.076 -0.491 1.00 0.25 C ATOM 28 O VAL A 2 -4.236 11.059 -0.782 1.00 0.33 O ATOM 29 CB VAL A 2 -4.180 12.836 -2.809 1.00 0.39 C ATOM 30 CG1 VAL A 2 -4.317 14.081 -3.687 1.00 1.27 C ATOM 31 CG2 VAL A 2 -3.366 11.775 -3.553 1.00 1.44 C ATOM 0 H VAL A 2 -1.709 13.156 -2.718 1.00 0.27 H new ATOM 0 HA VAL A 2 -3.892 14.125 -1.108 1.00 0.27 H new ATOM 0 HB VAL A 2 -5.170 12.442 -2.581 1.00 0.39 H new ATOM 0 HG11 VAL A 2 -4.826 13.818 -4.614 1.00 1.27 H new ATOM 0 HG12 VAL A 2 -4.895 14.838 -3.157 1.00 1.27 H new ATOM 0 HG13 VAL A 2 -3.327 14.475 -3.916 1.00 1.27 H new ATOM 0 HG21 VAL A 2 -3.874 11.510 -4.480 1.00 1.44 H new ATOM 0 HG22 VAL A 2 -2.376 12.170 -3.782 1.00 1.44 H new ATOM 0 HG23 VAL A 2 -3.267 10.888 -2.928 1.00 1.44 H new ATOM 41 N GLY A 3 -3.120 12.257 0.700 1.00 0.21 N ATOM 42 CA GLY A 3 -3.234 11.210 1.768 1.00 0.27 C ATOM 43 C GLY A 3 -4.590 10.532 1.711 1.00 0.28 C ATOM 44 O GLY A 3 -4.724 9.351 1.923 1.00 0.37 O ATOM 0 H GLY A 3 -2.614 13.097 0.982 1.00 0.21 H new ATOM 0 HA2 GLY A 3 -2.445 10.468 1.643 1.00 0.27 H new ATOM 0 HA3 GLY A 3 -3.090 11.666 2.748 1.00 0.27 H new ATOM 48 N PHE A 4 -5.571 11.304 1.404 1.00 0.22 N ATOM 49 CA PHE A 4 -6.965 10.836 1.282 1.00 0.30 C ATOM 50 C PHE A 4 -7.068 9.398 0.860 1.00 0.28 C ATOM 51 O PHE A 4 -7.563 8.509 1.529 1.00 0.35 O ATOM 52 CB PHE A 4 -7.568 11.611 0.104 1.00 0.34 C ATOM 53 CG PHE A 4 -8.088 12.937 0.561 1.00 0.33 C ATOM 54 CD1 PHE A 4 -9.372 12.991 1.085 1.00 1.38 C ATOM 55 CD2 PHE A 4 -7.306 14.088 0.466 1.00 0.97 C ATOM 56 CE1 PHE A 4 -9.897 14.212 1.526 1.00 1.50 C ATOM 57 CE2 PHE A 4 -7.822 15.314 0.904 1.00 0.91 C ATOM 58 CZ PHE A 4 -9.120 15.376 1.435 1.00 0.57 C ATOM 0 H PHE A 4 -5.458 12.301 1.221 1.00 0.22 H new ATOM 0 HA PHE A 4 -7.449 10.971 2.250 1.00 0.30 H new ATOM 0 HB2 PHE A 4 -6.813 11.756 -0.668 1.00 0.34 H new ATOM 0 HB3 PHE A 4 -8.375 11.032 -0.345 1.00 0.34 H new ATOM 0 HD1 PHE A 4 -9.966 12.092 1.153 1.00 1.38 H new ATOM 0 HD2 PHE A 4 -6.308 14.034 0.057 1.00 0.97 H new ATOM 0 HE1 PHE A 4 -10.896 14.257 1.934 1.00 1.50 H new ATOM 0 HE2 PHE A 4 -7.223 16.210 0.833 1.00 0.91 H new ATOM 0 HZ PHE A 4 -9.520 16.320 1.774 1.00 0.57 H new ATOM 68 N PHE A 5 -6.696 9.268 -0.342 1.00 0.25 N ATOM 69 CA PHE A 5 -6.797 8.075 -1.085 1.00 0.29 C ATOM 70 C PHE A 5 -5.508 7.328 -0.916 1.00 0.32 C ATOM 71 O PHE A 5 -5.444 6.115 -0.951 1.00 0.49 O ATOM 72 CB PHE A 5 -7.006 8.607 -2.494 1.00 0.30 C ATOM 73 CG PHE A 5 -6.607 7.584 -3.509 1.00 0.35 C ATOM 74 CD1 PHE A 5 -5.256 7.431 -3.769 1.00 0.71 C ATOM 75 CD2 PHE A 5 -7.555 6.808 -4.176 1.00 0.86 C ATOM 76 CE1 PHE A 5 -4.824 6.491 -4.710 1.00 0.75 C ATOM 77 CE2 PHE A 5 -7.135 5.863 -5.121 1.00 0.95 C ATOM 78 CZ PHE A 5 -5.766 5.703 -5.388 1.00 0.60 C ATOM 0 H PHE A 5 -6.286 10.036 -0.874 1.00 0.25 H new ATOM 0 HA PHE A 5 -7.587 7.380 -0.800 1.00 0.29 H new ATOM 0 HB2 PHE A 5 -8.053 8.877 -2.635 1.00 0.30 H new ATOM 0 HB3 PHE A 5 -6.420 9.515 -2.636 1.00 0.30 H new ATOM 0 HD1 PHE A 5 -4.534 8.039 -3.244 1.00 0.71 H new ATOM 0 HD2 PHE A 5 -8.607 6.935 -3.965 1.00 0.86 H new ATOM 0 HE1 PHE A 5 -3.770 6.372 -4.914 1.00 0.75 H new ATOM 0 HE2 PHE A 5 -7.863 5.259 -5.643 1.00 0.95 H new ATOM 0 HZ PHE A 5 -5.438 4.974 -6.115 1.00 0.60 H new ATOM 88 N LYS A 6 -4.482 8.070 -0.686 1.00 0.26 N ATOM 89 CA LYS A 6 -3.173 7.440 -0.455 1.00 0.28 C ATOM 90 C LYS A 6 -3.299 6.711 0.877 1.00 0.26 C ATOM 91 O LYS A 6 -2.472 5.904 1.251 1.00 0.31 O ATOM 92 CB LYS A 6 -2.074 8.528 -0.417 1.00 0.32 C ATOM 93 CG LYS A 6 -1.139 8.400 -1.629 1.00 0.41 C ATOM 94 CD LYS A 6 -0.148 7.257 -1.400 1.00 0.42 C ATOM 95 CE LYS A 6 0.846 7.204 -2.563 1.00 1.18 C ATOM 96 NZ LYS A 6 0.103 7.044 -3.845 1.00 1.84 N ATOM 0 H LYS A 6 -4.492 9.089 -0.648 1.00 0.26 H new ATOM 0 HA LYS A 6 -2.894 6.744 -1.246 1.00 0.28 H new ATOM 0 HB2 LYS A 6 -2.534 9.516 -0.409 1.00 0.32 H new ATOM 0 HB3 LYS A 6 -1.498 8.438 0.504 1.00 0.32 H new ATOM 0 HG2 LYS A 6 -1.721 8.213 -2.531 1.00 0.41 H new ATOM 0 HG3 LYS A 6 -0.601 9.335 -1.785 1.00 0.41 H new ATOM 0 HD2 LYS A 6 0.383 7.405 -0.460 1.00 0.42 H new ATOM 0 HD3 LYS A 6 -0.681 6.310 -1.319 1.00 0.42 H new ATOM 0 HE2 LYS A 6 1.442 8.116 -2.587 1.00 1.18 H new ATOM 0 HE3 LYS A 6 1.539 6.374 -2.426 1.00 1.18 H new ATOM 0 HZ1 LYS A 6 0.749 6.690 -4.579 1.00 1.84 H new ATOM 0 HZ2 LYS A 6 -0.675 6.366 -3.713 1.00 1.84 H new ATOM 0 HZ3 LYS A 6 -0.285 7.963 -4.139 1.00 1.84 H new ATOM 110 N ARG A 7 -4.371 6.985 1.580 1.00 0.23 N ATOM 111 CA ARG A 7 -4.623 6.317 2.876 1.00 0.22 C ATOM 112 C ARG A 7 -5.532 5.121 2.614 1.00 0.17 C ATOM 113 O ARG A 7 -5.577 4.170 3.370 1.00 0.15 O ATOM 114 CB ARG A 7 -5.324 7.308 3.810 1.00 0.25 C ATOM 115 CG ARG A 7 -4.282 8.147 4.569 1.00 0.75 C ATOM 116 CD ARG A 7 -4.977 9.243 5.413 1.00 0.27 C ATOM 117 NE ARG A 7 -4.278 10.557 5.230 1.00 0.84 N ATOM 118 CZ ARG A 7 -2.973 10.648 5.296 1.00 1.47 C ATOM 119 NH1 ARG A 7 -2.252 9.610 5.617 1.00 1.42 N ATOM 120 NH2 ARG A 7 -2.392 11.793 5.065 1.00 2.18 N ATOM 0 H ARG A 7 -5.087 7.655 1.299 1.00 0.23 H new ATOM 0 HA ARG A 7 -3.692 5.986 3.337 1.00 0.22 H new ATOM 0 HB2 ARG A 7 -5.979 7.962 3.234 1.00 0.25 H new ATOM 0 HB3 ARG A 7 -5.954 6.769 4.518 1.00 0.25 H new ATOM 0 HG2 ARG A 7 -3.690 7.502 5.218 1.00 0.75 H new ATOM 0 HG3 ARG A 7 -3.592 8.607 3.862 1.00 0.75 H new ATOM 0 HD2 ARG A 7 -6.022 9.334 5.116 1.00 0.27 H new ATOM 0 HD3 ARG A 7 -4.969 8.962 6.466 1.00 0.27 H new ATOM 0 HE ARG A 7 -4.829 11.396 5.051 1.00 0.84 H new ATOM 0 HH11 ARG A 7 -2.704 8.718 5.819 1.00 1.42 H new ATOM 0 HH12 ARG A 7 -1.236 9.690 5.666 1.00 1.42 H new ATOM 0 HH21 ARG A 7 -2.954 12.613 4.834 1.00 2.18 H new ATOM 0 HH22 ARG A 7 -1.376 11.869 5.115 1.00 2.18 H new ATOM 134 N ASN A 8 -6.252 5.174 1.535 1.00 0.18 N ATOM 135 CA ASN A 8 -7.172 4.054 1.178 1.00 0.17 C ATOM 136 C ASN A 8 -6.416 3.038 0.321 1.00 0.15 C ATOM 137 O ASN A 8 -7.004 2.185 -0.315 1.00 0.15 O ATOM 138 CB ASN A 8 -8.361 4.605 0.386 1.00 0.20 C ATOM 139 CG ASN A 8 -9.173 5.548 1.275 1.00 0.21 C ATOM 140 OD1 ASN A 8 -9.020 5.548 2.481 1.00 0.48 O ATOM 141 ND2 ASN A 8 -10.038 6.358 0.728 1.00 0.53 N ATOM 0 H ASN A 8 -6.246 5.951 0.875 1.00 0.18 H new ATOM 0 HA ASN A 8 -7.534 3.571 2.086 1.00 0.17 H new ATOM 0 HB2 ASN A 8 -8.008 5.136 -0.498 1.00 0.20 H new ATOM 0 HB3 ASN A 8 -8.990 3.786 0.037 1.00 0.20 H new ATOM 0 HD21 ASN A 8 -10.585 6.990 1.312 1.00 0.53 H new ATOM 0 HD22 ASN A 8 -10.167 6.359 -0.284 1.00 0.53 H new ATOM 148 N ARG A 9 -5.114 3.125 0.298 1.00 0.16 N ATOM 149 CA ARG A 9 -4.313 2.170 -0.517 1.00 0.17 C ATOM 150 C ARG A 9 -4.710 0.721 -0.141 1.00 0.16 C ATOM 151 O ARG A 9 -4.533 0.346 1.000 1.00 0.20 O ATOM 152 CB ARG A 9 -2.826 2.374 -0.198 1.00 0.22 C ATOM 153 CG ARG A 9 -1.953 1.561 -1.177 1.00 0.31 C ATOM 154 CD ARG A 9 -1.708 2.364 -2.461 1.00 0.88 C ATOM 155 NE ARG A 9 -0.780 1.611 -3.348 1.00 1.07 N ATOM 156 CZ ARG A 9 -0.662 1.945 -4.604 1.00 1.73 C ATOM 157 NH1 ARG A 9 -1.357 2.942 -5.081 1.00 2.25 N ATOM 158 NH2 ARG A 9 0.149 1.284 -5.383 1.00 2.08 N ATOM 0 H ARG A 9 -4.570 3.819 0.810 1.00 0.16 H new ATOM 0 HA ARG A 9 -4.499 2.341 -1.577 1.00 0.17 H new ATOM 0 HB2 ARG A 9 -2.574 3.432 -0.268 1.00 0.22 H new ATOM 0 HB3 ARG A 9 -2.621 2.064 0.827 1.00 0.22 H new ATOM 0 HG2 ARG A 9 -1.001 1.313 -0.707 1.00 0.31 H new ATOM 0 HG3 ARG A 9 -2.445 0.618 -1.417 1.00 0.31 H new ATOM 0 HD2 ARG A 9 -2.652 2.545 -2.975 1.00 0.88 H new ATOM 0 HD3 ARG A 9 -1.285 3.339 -2.218 1.00 0.88 H new ATOM 0 HE ARG A 9 -0.236 0.833 -2.974 1.00 1.07 H new ATOM 0 HH11 ARG A 9 -1.991 3.459 -4.472 1.00 2.25 H new ATOM 0 HH12 ARG A 9 -1.266 3.204 -6.063 1.00 2.25 H new ATOM 0 HH21 ARG A 9 0.692 0.505 -5.011 1.00 2.08 H new ATOM 0 HH22 ARG A 9 0.240 1.546 -6.365 1.00 2.08 H new ATOM 172 N PRO A 10 -5.224 -0.072 -1.075 1.00 0.16 N ATOM 173 CA PRO A 10 -5.604 -1.462 -0.751 1.00 0.17 C ATOM 174 C PRO A 10 -4.357 -2.222 -0.242 1.00 0.17 C ATOM 175 O PRO A 10 -3.433 -2.399 -1.003 1.00 0.20 O ATOM 176 CB PRO A 10 -6.115 -2.061 -2.088 1.00 0.21 C ATOM 177 CG PRO A 10 -6.067 -0.932 -3.156 1.00 0.24 C ATOM 178 CD PRO A 10 -5.464 0.322 -2.485 1.00 0.23 C ATOM 0 HA PRO A 10 -6.364 -1.528 0.027 1.00 0.17 H new ATOM 0 HB2 PRO A 10 -5.494 -2.903 -2.393 1.00 0.21 H new ATOM 0 HB3 PRO A 10 -7.131 -2.439 -1.975 1.00 0.21 H new ATOM 0 HG2 PRO A 10 -5.462 -1.238 -4.009 1.00 0.24 H new ATOM 0 HG3 PRO A 10 -7.067 -0.720 -3.534 1.00 0.24 H new ATOM 0 HD2 PRO A 10 -4.537 0.623 -2.973 1.00 0.23 H new ATOM 0 HD3 PRO A 10 -6.147 1.169 -2.547 1.00 0.23 H new ATOM 186 N PRO A 11 -4.347 -2.648 1.014 1.00 0.16 N ATOM 187 CA PRO A 11 -3.188 -3.383 1.567 1.00 0.21 C ATOM 188 C PRO A 11 -2.769 -4.554 0.661 1.00 0.22 C ATOM 189 O PRO A 11 -3.110 -4.627 -0.501 1.00 0.26 O ATOM 190 CB PRO A 11 -3.681 -3.887 2.937 1.00 0.25 C ATOM 191 CG PRO A 11 -4.936 -3.061 3.301 1.00 0.20 C ATOM 192 CD PRO A 11 -5.452 -2.444 1.989 1.00 0.15 C ATOM 0 HA PRO A 11 -2.302 -2.753 1.645 1.00 0.21 H new ATOM 0 HB2 PRO A 11 -3.919 -4.950 2.894 1.00 0.25 H new ATOM 0 HB3 PRO A 11 -2.906 -3.764 3.694 1.00 0.25 H new ATOM 0 HG2 PRO A 11 -5.697 -3.694 3.757 1.00 0.20 H new ATOM 0 HG3 PRO A 11 -4.692 -2.284 4.025 1.00 0.20 H new ATOM 0 HD2 PRO A 11 -6.368 -2.931 1.656 1.00 0.15 H new ATOM 0 HD3 PRO A 11 -5.680 -1.385 2.112 1.00 0.15 H new ATOM 200 N LEU A 12 -1.984 -5.437 1.210 1.00 0.21 N ATOM 201 CA LEU A 12 -1.436 -6.603 0.447 1.00 0.25 C ATOM 202 C LEU A 12 -0.165 -6.124 -0.203 1.00 0.25 C ATOM 203 O LEU A 12 0.737 -6.853 -0.562 1.00 0.35 O ATOM 204 CB LEU A 12 -2.443 -7.144 -0.585 1.00 0.27 C ATOM 205 CG LEU A 12 -2.185 -8.642 -0.845 1.00 0.36 C ATOM 206 CD1 LEU A 12 -2.860 -9.492 0.238 1.00 0.45 C ATOM 207 CD2 LEU A 12 -2.758 -9.033 -2.212 1.00 0.55 C ATOM 0 H LEU A 12 -1.688 -5.401 2.186 1.00 0.21 H new ATOM 0 HA LEU A 12 -1.238 -7.442 1.114 1.00 0.25 H new ATOM 0 HB2 LEU A 12 -3.460 -7.000 -0.221 1.00 0.27 H new ATOM 0 HB3 LEU A 12 -2.356 -6.585 -1.517 1.00 0.27 H new ATOM 0 HG LEU A 12 -1.110 -8.819 -0.827 1.00 0.36 H new ATOM 0 HD11 LEU A 12 -2.670 -10.547 0.043 1.00 0.45 H new ATOM 0 HD12 LEU A 12 -2.456 -9.225 1.214 1.00 0.45 H new ATOM 0 HD13 LEU A 12 -3.934 -9.308 0.228 1.00 0.45 H new ATOM 0 HD21 LEU A 12 -2.575 -10.092 -2.394 1.00 0.55 H new ATOM 0 HD22 LEU A 12 -3.831 -8.843 -2.224 1.00 0.55 H new ATOM 0 HD23 LEU A 12 -2.276 -8.442 -2.991 1.00 0.55 H new ATOM 219 N GLU A 13 -0.103 -4.865 -0.206 1.00 0.25 N ATOM 220 CA GLU A 13 1.050 -4.088 -0.646 1.00 0.28 C ATOM 221 C GLU A 13 1.539 -3.489 0.672 1.00 0.26 C ATOM 222 O GLU A 13 2.578 -2.873 0.768 1.00 0.25 O ATOM 223 CB GLU A 13 0.586 -2.999 -1.621 1.00 0.33 C ATOM 224 CG GLU A 13 -0.913 -2.748 -1.468 1.00 0.52 C ATOM 225 CD GLU A 13 -1.313 -1.532 -2.305 1.00 0.68 C ATOM 226 OE1 GLU A 13 -0.583 -0.556 -2.281 1.00 1.29 O ATOM 227 OE2 GLU A 13 -2.344 -1.598 -2.954 1.00 1.33 O ATOM 0 H GLU A 13 -0.878 -4.281 0.108 1.00 0.25 H new ATOM 0 HA GLU A 13 1.819 -4.654 -1.172 1.00 0.28 H new ATOM 0 HB2 GLU A 13 1.136 -2.077 -1.434 1.00 0.33 H new ATOM 0 HB3 GLU A 13 0.808 -3.301 -2.645 1.00 0.33 H new ATOM 0 HG2 GLU A 13 -1.474 -3.625 -1.790 1.00 0.52 H new ATOM 0 HG3 GLU A 13 -1.159 -2.579 -0.420 1.00 0.52 H new ATOM 234 N GLU A 14 0.724 -3.741 1.685 1.00 0.31 N ATOM 235 CA GLU A 14 0.937 -3.323 3.084 1.00 0.36 C ATOM 236 C GLU A 14 2.038 -2.264 3.239 1.00 0.31 C ATOM 237 O GLU A 14 1.753 -1.149 3.628 1.00 0.30 O ATOM 238 CB GLU A 14 1.174 -4.618 3.901 1.00 0.47 C ATOM 239 CG GLU A 14 2.661 -4.881 4.170 1.00 1.42 C ATOM 240 CD GLU A 14 2.805 -6.193 4.943 1.00 2.33 C ATOM 241 OE1 GLU A 14 2.665 -7.239 4.329 1.00 2.94 O ATOM 242 OE2 GLU A 14 3.053 -6.131 6.136 1.00 2.99 O ATOM 0 H GLU A 14 -0.143 -4.263 1.561 1.00 0.31 H new ATOM 0 HA GLU A 14 0.060 -2.804 3.471 1.00 0.36 H new ATOM 0 HB2 GLU A 14 0.644 -4.546 4.851 1.00 0.47 H new ATOM 0 HB3 GLU A 14 0.750 -5.466 3.363 1.00 0.47 H new ATOM 0 HG2 GLU A 14 3.209 -4.936 3.230 1.00 1.42 H new ATOM 0 HG3 GLU A 14 3.091 -4.059 4.742 1.00 1.42 H new ATOM 249 N ASP A 15 3.276 -2.553 2.946 1.00 0.36 N ATOM 250 CA ASP A 15 4.306 -1.490 3.102 1.00 0.46 C ATOM 251 C ASP A 15 4.284 -0.604 1.892 1.00 0.57 C ATOM 252 O ASP A 15 5.310 -0.285 1.320 1.00 0.88 O ATOM 253 CB ASP A 15 5.697 -2.083 3.229 1.00 0.54 C ATOM 254 CG ASP A 15 6.600 -1.162 4.061 1.00 0.81 C ATOM 255 OD1 ASP A 15 6.756 -0.016 3.678 1.00 1.16 O ATOM 256 OD2 ASP A 15 7.117 -1.623 5.066 1.00 1.65 O ATOM 0 H ASP A 15 3.613 -3.456 2.613 1.00 0.36 H new ATOM 0 HA ASP A 15 4.076 -0.928 4.007 1.00 0.46 H new ATOM 0 HB2 ASP A 15 5.639 -3.065 3.698 1.00 0.54 H new ATOM 0 HB3 ASP A 15 6.129 -2.228 2.239 1.00 0.54 H new ATOM 261 N ASP A 16 3.144 -0.233 1.453 1.00 0.46 N ATOM 262 CA ASP A 16 3.109 0.580 0.239 1.00 0.60 C ATOM 263 C ASP A 16 3.824 -0.216 -0.831 1.00 0.77 C ATOM 264 O ASP A 16 4.773 0.230 -1.444 1.00 0.82 O ATOM 265 CB ASP A 16 3.760 1.961 0.465 1.00 0.62 C ATOM 266 CG ASP A 16 2.695 2.981 0.885 1.00 0.84 C ATOM 267 OD1 ASP A 16 2.319 2.971 2.046 1.00 1.51 O ATOM 268 OD2 ASP A 16 2.274 3.753 0.039 1.00 1.29 O ATOM 0 H ASP A 16 2.241 -0.452 1.874 1.00 0.46 H new ATOM 0 HA ASP A 16 2.083 0.790 -0.063 1.00 0.60 H new ATOM 0 HB2 ASP A 16 4.529 1.888 1.234 1.00 0.62 H new ATOM 0 HB3 ASP A 16 4.253 2.293 -0.448 1.00 0.62 H new ATOM 273 N GLU A 17 3.349 -1.421 -0.994 1.00 0.96 N ATOM 274 CA GLU A 17 3.905 -2.396 -1.962 1.00 1.28 C ATOM 275 C GLU A 17 4.853 -3.345 -1.226 1.00 1.40 C ATOM 276 O GLU A 17 5.566 -4.091 -1.861 1.00 1.56 O ATOM 277 CB GLU A 17 4.645 -1.696 -3.121 1.00 1.58 C ATOM 278 CG GLU A 17 4.723 -2.627 -4.338 1.00 2.01 C ATOM 279 CD GLU A 17 5.334 -1.871 -5.519 1.00 2.65 C ATOM 280 OE1 GLU A 17 4.582 -1.250 -6.251 1.00 3.00 O ATOM 281 OE2 GLU A 17 6.543 -1.926 -5.671 1.00 3.37 O ATOM 0 H GLU A 17 2.556 -1.781 -0.464 1.00 0.96 H new ATOM 0 HA GLU A 17 3.079 -2.957 -2.399 1.00 1.28 H new ATOM 0 HB2 GLU A 17 4.126 -0.776 -3.390 1.00 1.58 H new ATOM 0 HB3 GLU A 17 5.649 -1.415 -2.804 1.00 1.58 H new ATOM 0 HG2 GLU A 17 5.327 -3.503 -4.101 1.00 2.01 H new ATOM 0 HG3 GLU A 17 3.728 -2.987 -4.598 1.00 2.01 H new ATOM 288 N GLU A 18 4.898 -3.342 0.109 1.00 1.72 N ATOM 289 CA GLU A 18 5.845 -4.285 0.776 1.00 2.04 C ATOM 290 C GLU A 18 7.256 -3.733 0.580 1.00 2.18 C ATOM 291 O GLU A 18 8.241 -4.423 0.742 1.00 2.34 O ATOM 292 CB GLU A 18 5.724 -5.700 0.152 1.00 2.61 C ATOM 293 CG GLU A 18 5.940 -6.774 1.228 1.00 3.01 C ATOM 294 CD GLU A 18 4.748 -6.783 2.188 1.00 3.74 C ATOM 295 OE1 GLU A 18 3.628 -6.712 1.709 1.00 4.30 O ATOM 296 OE2 GLU A 18 4.976 -6.861 3.383 1.00 4.16 O ATOM 0 H GLU A 18 4.341 -2.750 0.726 1.00 1.72 H new ATOM 0 HA GLU A 18 5.615 -4.372 1.838 1.00 2.04 H new ATOM 0 HB2 GLU A 18 4.741 -5.822 -0.302 1.00 2.61 H new ATOM 0 HB3 GLU A 18 6.460 -5.819 -0.644 1.00 2.61 H new ATOM 0 HG2 GLU A 18 6.053 -7.753 0.762 1.00 3.01 H new ATOM 0 HG3 GLU A 18 6.861 -6.574 1.776 1.00 3.01 H new ATOM 303 N GLY A 19 7.347 -2.473 0.227 1.00 2.51 N ATOM 304 CA GLY A 19 8.687 -1.853 0.013 1.00 3.05 C ATOM 305 C GLY A 19 9.601 -2.186 1.193 1.00 3.68 C ATOM 306 O GLY A 19 9.272 -1.936 2.335 1.00 4.25 O ATOM 0 H GLY A 19 6.552 -1.851 0.079 1.00 2.51 H new ATOM 0 HA2 GLY A 19 9.125 -2.221 -0.915 1.00 3.05 H new ATOM 0 HA3 GLY A 19 8.587 -0.772 -0.089 1.00 3.05 H new