USER MOD reduce.3.24.130724 H: found=0, std=0, add=152, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 152 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+ -130:sc= -4.06! (180deg=-6.92!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 163:sc= -0.0195 (180deg=-0.374) USER MOD Single : A 8 ASN : amide:sc= 0.317 K(o=0.32,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.720 -12.372 3.261 1.00 0.00 N ATOM 2 CA LYS A 1 -5.951 -12.456 1.987 1.00 0.00 C ATOM 3 C LYS A 1 -5.827 -11.059 1.375 1.00 0.00 C ATOM 4 O LYS A 1 -6.645 -10.196 1.614 1.00 0.00 O ATOM 5 CB LYS A 1 -6.683 -13.381 1.010 1.00 0.00 C ATOM 6 CG LYS A 1 -6.428 -14.840 1.393 1.00 0.00 C ATOM 7 CD LYS A 1 -6.799 -15.060 2.861 1.00 0.00 C ATOM 8 CE LYS A 1 -6.951 -16.557 3.134 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.048 -16.789 4.603 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.199 -12.866 4.014 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.847 -11.374 3.525 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.651 -12.818 3.134 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.956 -12.854 2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.753 -13.172 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.339 -13.197 -0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.016 -15.501 0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.380 -15.091 1.231 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.030 -14.639 3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.729 -14.542 3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.842 -16.939 2.635 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.099 -17.100 2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.151 -17.807 4.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.186 -16.439 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.875 -16.283 4.981 1.00 0.00 H new ATOM 25 N VAL A 2 -4.806 -10.838 0.584 1.00 0.00 N ATOM 26 CA VAL A 2 -4.608 -9.500 -0.056 1.00 0.00 C ATOM 27 C VAL A 2 -5.083 -8.390 0.886 1.00 0.00 C ATOM 28 O VAL A 2 -5.791 -7.484 0.494 1.00 0.00 O ATOM 29 CB VAL A 2 -5.386 -9.443 -1.380 1.00 0.00 C ATOM 30 CG1 VAL A 2 -6.874 -9.717 -1.133 1.00 0.00 C ATOM 31 CG2 VAL A 2 -5.217 -8.058 -2.025 1.00 0.00 C ATOM 0 H VAL A 2 -4.096 -11.533 0.352 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.547 -9.352 -0.259 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.991 -10.206 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.414 -9.674 -2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.993 -10.707 -0.692 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.274 -8.966 -0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.771 -8.024 -2.963 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.600 -7.293 -1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.161 -7.874 -2.220 1.00 0.00 H new ATOM 41 N GLY A 3 -4.695 -8.453 2.130 1.00 0.00 N ATOM 42 CA GLY A 3 -5.118 -7.404 3.100 1.00 0.00 C ATOM 43 C GLY A 3 -4.125 -6.240 3.066 1.00 0.00 C ATOM 44 O GLY A 3 -4.508 -5.087 3.074 1.00 0.00 O ATOM 0 H GLY A 3 -4.102 -9.187 2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.118 -7.049 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.168 -7.823 4.105 1.00 0.00 H new ATOM 48 N PHE A 4 -2.853 -6.534 3.027 1.00 0.00 N ATOM 49 CA PHE A 4 -1.834 -5.446 2.993 1.00 0.00 C ATOM 50 C PHE A 4 -2.251 -4.383 1.973 1.00 0.00 C ATOM 51 O PHE A 4 -2.333 -3.212 2.284 1.00 0.00 O ATOM 52 CB PHE A 4 -0.477 -6.032 2.596 1.00 0.00 C ATOM 53 CG PHE A 4 -0.266 -7.344 3.312 1.00 0.00 C ATOM 54 CD1 PHE A 4 0.311 -7.361 4.587 1.00 0.00 C ATOM 55 CD2 PHE A 4 -0.646 -8.545 2.700 1.00 0.00 C ATOM 56 CE1 PHE A 4 0.507 -8.579 5.251 1.00 0.00 C ATOM 57 CE2 PHE A 4 -0.450 -9.761 3.363 1.00 0.00 C ATOM 58 CZ PHE A 4 0.127 -9.778 4.638 1.00 0.00 C ATOM 0 H PHE A 4 -2.476 -7.482 3.017 1.00 0.00 H new ATOM 0 HA PHE A 4 -1.758 -4.989 3.980 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -0.436 -6.184 1.517 1.00 0.00 H new ATOM 0 HB3 PHE A 4 0.321 -5.334 2.850 1.00 0.00 H new ATOM 0 HD1 PHE A 4 0.605 -6.435 5.059 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.091 -8.532 1.716 1.00 0.00 H new ATOM 0 HE1 PHE A 4 0.951 -8.592 6.235 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -0.744 -10.687 2.891 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.279 -10.717 5.149 1.00 0.00 H new ATOM 68 N PHE A 5 -2.512 -4.784 0.758 1.00 0.00 N ATOM 69 CA PHE A 5 -2.921 -3.801 -0.284 1.00 0.00 C ATOM 70 C PHE A 5 -3.966 -2.844 0.293 1.00 0.00 C ATOM 71 O PHE A 5 -3.890 -1.644 0.119 1.00 0.00 O ATOM 72 CB PHE A 5 -3.520 -4.548 -1.478 1.00 0.00 C ATOM 73 CG PHE A 5 -2.411 -5.152 -2.308 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.831 -6.366 -1.921 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.964 -4.498 -3.462 1.00 0.00 C ATOM 76 CE1 PHE A 5 -0.803 -6.926 -2.688 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.936 -5.059 -4.230 1.00 0.00 C ATOM 78 CZ PHE A 5 -0.356 -6.272 -3.844 1.00 0.00 C ATOM 0 H PHE A 5 -2.459 -5.752 0.442 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.049 -3.232 -0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.194 -5.330 -1.129 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.113 -3.865 -2.087 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.177 -6.870 -1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.412 -3.561 -3.760 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.354 -7.862 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.591 -4.555 -5.121 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.436 -6.705 -4.437 1.00 0.00 H new ATOM 88 N LYS A 6 -4.944 -3.367 0.975 1.00 0.00 N ATOM 89 CA LYS A 6 -5.997 -2.492 1.562 1.00 0.00 C ATOM 90 C LYS A 6 -5.412 -1.703 2.736 1.00 0.00 C ATOM 91 O LYS A 6 -5.585 -0.504 2.834 1.00 0.00 O ATOM 92 CB LYS A 6 -7.161 -3.352 2.057 1.00 0.00 C ATOM 93 CG LYS A 6 -8.333 -2.451 2.451 1.00 0.00 C ATOM 94 CD LYS A 6 -9.454 -3.302 3.052 1.00 0.00 C ATOM 95 CE LYS A 6 -10.474 -2.391 3.734 1.00 0.00 C ATOM 96 NZ LYS A 6 -10.994 -1.400 2.749 1.00 0.00 N ATOM 0 H LYS A 6 -5.061 -4.365 1.152 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.355 -1.799 0.801 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.470 -4.048 1.277 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.846 -3.951 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.004 -1.703 3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.700 -1.912 1.578 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.939 -3.888 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.042 -4.009 3.773 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.295 -2.984 4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.011 -1.875 4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.873 -0.979 3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.286 -0.652 2.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.186 -1.877 1.845 1.00 0.00 H new ATOM 110 N ARG A 7 -4.721 -2.361 3.626 1.00 0.00 N ATOM 111 CA ARG A 7 -4.129 -1.641 4.788 1.00 0.00 C ATOM 112 C ARG A 7 -3.397 -0.396 4.291 1.00 0.00 C ATOM 113 O ARG A 7 -3.243 0.577 5.004 1.00 0.00 O ATOM 114 CB ARG A 7 -3.143 -2.558 5.515 1.00 0.00 C ATOM 115 CG ARG A 7 -3.897 -3.751 6.107 1.00 0.00 C ATOM 116 CD ARG A 7 -2.977 -4.513 7.062 1.00 0.00 C ATOM 117 NE ARG A 7 -3.702 -5.694 7.610 1.00 0.00 N ATOM 118 CZ ARG A 7 -3.037 -6.649 8.203 1.00 0.00 C ATOM 119 NH1 ARG A 7 -1.741 -6.569 8.314 1.00 0.00 N ATOM 120 NH2 ARG A 7 -3.673 -7.682 8.686 1.00 0.00 N ATOM 0 H ARG A 7 -4.541 -3.365 3.599 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.922 -1.349 5.476 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.376 -2.906 4.823 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.633 -2.008 6.306 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.785 -3.407 6.638 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.238 -4.411 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.077 -4.836 6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -2.656 -3.860 7.874 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.716 -5.756 7.522 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.246 -5.760 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.222 -7.315 8.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.688 -7.742 8.600 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.155 -8.429 9.149 1.00 0.00 H new ATOM 134 N ASN A 8 -2.947 -0.419 3.070 1.00 0.00 N ATOM 135 CA ASN A 8 -2.229 0.749 2.512 1.00 0.00 C ATOM 136 C ASN A 8 -3.243 1.811 2.090 1.00 0.00 C ATOM 137 O ASN A 8 -3.260 2.913 2.601 1.00 0.00 O ATOM 138 CB ASN A 8 -1.417 0.301 1.296 1.00 0.00 C ATOM 139 CG ASN A 8 -0.137 -0.397 1.763 1.00 0.00 C ATOM 140 OD1 ASN A 8 0.787 0.245 2.217 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.046 -1.696 1.667 1.00 0.00 N ATOM 0 H ASN A 8 -3.049 -1.207 2.431 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.560 1.168 3.264 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.009 -0.376 0.680 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.168 1.161 0.675 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.802 -2.172 1.974 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.823 -2.235 1.285 1.00 0.00 H new ATOM 148 N ARG A 9 -4.090 1.481 1.160 1.00 0.00 N ATOM 149 CA ARG A 9 -5.112 2.451 0.694 1.00 0.00 C ATOM 150 C ARG A 9 -5.973 2.888 1.878 1.00 0.00 C ATOM 151 O ARG A 9 -6.788 3.783 1.773 1.00 0.00 O ATOM 152 CB ARG A 9 -5.990 1.784 -0.362 1.00 0.00 C ATOM 153 CG ARG A 9 -6.738 2.854 -1.175 1.00 0.00 C ATOM 154 CD ARG A 9 -5.878 3.331 -2.359 1.00 0.00 C ATOM 155 NE ARG A 9 -6.554 3.006 -3.655 1.00 0.00 N ATOM 156 CZ ARG A 9 -7.065 1.821 -3.884 1.00 0.00 C ATOM 157 NH1 ARG A 9 -6.952 0.869 -3.001 1.00 0.00 N ATOM 158 NH2 ARG A 9 -7.680 1.589 -5.011 1.00 0.00 N ATOM 0 H ARG A 9 -4.118 0.572 0.699 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.623 3.325 0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.376 1.174 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.704 1.114 0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.680 2.447 -1.543 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.985 3.700 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -5.712 4.406 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -4.899 2.854 -2.322 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.618 3.724 -4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.463 1.043 -2.123 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.353 -0.050 -3.188 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.761 2.328 -5.709 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.079 0.668 -5.194 1.00 0.00 H new ATOM 172 N ALA A 10 -5.798 2.261 3.007 1.00 0.00 N ATOM 173 CA ALA A 10 -6.607 2.635 4.197 1.00 0.00 C ATOM 174 C ALA A 10 -6.500 4.141 4.426 1.00 0.00 C ATOM 175 O ALA A 10 -7.455 4.792 4.802 1.00 0.00 O ATOM 176 CB ALA A 10 -6.087 1.889 5.428 1.00 0.00 C ATOM 0 H ALA A 10 -5.129 1.506 3.156 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.650 2.365 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.682 2.165 6.299 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.164 0.815 5.262 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.044 2.155 5.601 1.00 0.00 H new ATOM 182 N ALA A 11 -5.346 4.696 4.186 1.00 0.00 N ATOM 183 CA ALA A 11 -5.158 6.163 4.366 1.00 0.00 C ATOM 184 C ALA A 11 -4.681 6.742 3.039 1.00 0.00 C ATOM 185 O ALA A 11 -3.989 7.737 2.993 1.00 0.00 O ATOM 186 CB ALA A 11 -4.106 6.416 5.450 1.00 0.00 C ATOM 0 H ALA A 11 -4.517 4.192 3.870 1.00 0.00 H new ATOM 0 HA ALA A 11 -6.093 6.634 4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.969 7.489 5.581 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.439 5.975 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.160 5.963 5.152 1.00 0.00 H new ATOM 192 N LEU A 12 -5.036 6.091 1.962 1.00 0.00 N ATOM 193 CA LEU A 12 -4.612 6.538 0.610 1.00 0.00 C ATOM 194 C LEU A 12 -3.184 6.065 0.396 1.00 0.00 C ATOM 195 O LEU A 12 -2.351 6.773 -0.135 1.00 0.00 O ATOM 196 CB LEU A 12 -4.683 8.063 0.487 1.00 0.00 C ATOM 197 CG LEU A 12 -6.042 8.582 0.981 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.286 9.966 0.389 1.00 0.00 C ATOM 199 CD2 LEU A 12 -7.171 7.648 0.527 1.00 0.00 C ATOM 0 H LEU A 12 -5.614 5.251 1.967 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.278 6.118 -0.144 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.881 8.518 1.068 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -4.531 8.357 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.030 8.624 2.070 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.249 10.344 0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.494 10.643 0.709 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.290 9.901 -0.699 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.126 8.031 0.886 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.186 7.598 -0.562 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.004 6.651 0.934 1.00 0.00 H new ATOM 211 N GLU A 13 -2.891 4.869 0.833 1.00 0.00 N ATOM 212 CA GLU A 13 -1.511 4.345 0.684 1.00 0.00 C ATOM 213 C GLU A 13 -0.554 5.365 1.284 1.00 0.00 C ATOM 214 O GLU A 13 0.616 5.417 0.967 1.00 0.00 O ATOM 215 CB GLU A 13 -1.209 4.118 -0.792 1.00 0.00 C ATOM 216 CG GLU A 13 0.278 3.789 -0.989 1.00 0.00 C ATOM 217 CD GLU A 13 0.443 2.832 -2.172 1.00 0.00 C ATOM 218 OE1 GLU A 13 -0.427 2.825 -3.029 1.00 0.00 O ATOM 219 OE2 GLU A 13 1.435 2.123 -2.201 1.00 0.00 O ATOM 0 H GLU A 13 -3.550 4.236 1.286 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.399 3.392 1.201 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.822 3.302 -1.174 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.470 5.008 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.842 4.704 -1.168 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.683 3.337 -0.084 1.00 0.00 H new ATOM 226 N GLU A 14 -1.064 6.179 2.162 1.00 0.00 N ATOM 227 CA GLU A 14 -0.214 7.215 2.811 1.00 0.00 C ATOM 228 C GLU A 14 1.107 6.586 3.264 1.00 0.00 C ATOM 229 O GLU A 14 2.095 7.267 3.457 1.00 0.00 O ATOM 230 CB GLU A 14 -0.959 7.791 4.019 1.00 0.00 C ATOM 231 CG GLU A 14 -1.106 9.308 3.868 1.00 0.00 C ATOM 232 CD GLU A 14 0.276 9.961 3.898 1.00 0.00 C ATOM 233 OE1 GLU A 14 0.900 9.933 4.946 1.00 0.00 O ATOM 234 OE2 GLU A 14 0.687 10.478 2.871 1.00 0.00 O ATOM 0 H GLU A 14 -2.039 6.172 2.461 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.001 8.014 2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.942 7.329 4.105 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.417 7.559 4.936 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -1.611 9.543 2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.725 9.706 4.672 1.00 0.00 H new ATOM 241 N ASP A 15 1.131 5.294 3.439 1.00 0.00 N ATOM 242 CA ASP A 15 2.385 4.622 3.880 1.00 0.00 C ATOM 243 C ASP A 15 3.443 4.741 2.783 1.00 0.00 C ATOM 244 O ASP A 15 3.929 3.754 2.266 1.00 0.00 O ATOM 245 CB ASP A 15 2.102 3.143 4.157 1.00 0.00 C ATOM 246 CG ASP A 15 3.363 2.474 4.705 1.00 0.00 C ATOM 247 OD1 ASP A 15 4.017 3.079 5.538 1.00 0.00 O ATOM 248 OD2 ASP A 15 3.654 1.368 4.281 1.00 0.00 O ATOM 0 H ASP A 15 0.334 4.673 3.295 1.00 0.00 H new ATOM 0 HA ASP A 15 2.750 5.099 4.789 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.286 3.046 4.873 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.783 2.646 3.241 1.00 0.00 H new ATOM 253 N ASP A 16 3.809 5.941 2.427 1.00 0.00 N ATOM 254 CA ASP A 16 4.833 6.123 1.370 1.00 0.00 C ATOM 255 C ASP A 16 6.196 5.689 1.908 1.00 0.00 C ATOM 256 O ASP A 16 7.213 6.286 1.616 1.00 0.00 O ATOM 257 CB ASP A 16 4.875 7.600 0.962 1.00 0.00 C ATOM 258 CG ASP A 16 4.560 8.475 2.176 1.00 0.00 C ATOM 259 OD1 ASP A 16 5.413 8.583 3.041 1.00 0.00 O ATOM 260 OD2 ASP A 16 3.472 9.025 2.219 1.00 0.00 O ATOM 0 H ASP A 16 3.440 6.804 2.826 1.00 0.00 H new ATOM 0 HA ASP A 16 4.584 5.516 0.500 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.859 7.851 0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.153 7.789 0.167 1.00 0.00 H new ATOM 265 N GLU A 17 6.224 4.646 2.691 1.00 0.00 N ATOM 266 CA GLU A 17 7.518 4.164 3.244 1.00 0.00 C ATOM 267 C GLU A 17 8.547 4.096 2.115 1.00 0.00 C ATOM 268 O GLU A 17 9.668 4.546 2.250 1.00 0.00 O ATOM 269 CB GLU A 17 7.327 2.770 3.852 1.00 0.00 C ATOM 270 CG GLU A 17 8.511 2.439 4.765 1.00 0.00 C ATOM 271 CD GLU A 17 9.771 2.243 3.919 1.00 0.00 C ATOM 272 OE1 GLU A 17 9.772 1.347 3.092 1.00 0.00 O ATOM 273 OE2 GLU A 17 10.714 2.991 4.116 1.00 0.00 O ATOM 0 H GLU A 17 5.405 4.107 2.971 1.00 0.00 H new ATOM 0 HA GLU A 17 7.867 4.847 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.397 2.734 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.246 2.025 3.060 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.665 3.243 5.484 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.301 1.536 5.337 1.00 0.00 H new ATOM 280 N GLU A 18 8.169 3.539 0.995 1.00 0.00 N ATOM 281 CA GLU A 18 9.110 3.444 -0.148 1.00 0.00 C ATOM 282 C GLU A 18 9.068 4.754 -0.942 1.00 0.00 C ATOM 283 O GLU A 18 10.018 5.119 -1.606 1.00 0.00 O ATOM 284 CB GLU A 18 8.698 2.273 -1.053 1.00 0.00 C ATOM 285 CG GLU A 18 7.219 1.943 -0.828 1.00 0.00 C ATOM 286 CD GLU A 18 7.059 1.164 0.479 1.00 0.00 C ATOM 287 OE1 GLU A 18 8.063 0.932 1.133 1.00 0.00 O ATOM 288 OE2 GLU A 18 5.936 0.813 0.802 1.00 0.00 O ATOM 0 H GLU A 18 7.243 3.145 0.827 1.00 0.00 H new ATOM 0 HA GLU A 18 10.122 3.273 0.219 1.00 0.00 H new ATOM 0 HB2 GLU A 18 8.868 2.531 -2.098 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.313 1.399 -0.836 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.633 2.861 -0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.836 1.355 -1.662 1.00 0.00 H new ATOM 295 N GLY A 19 7.973 5.463 -0.877 1.00 0.00 N ATOM 296 CA GLY A 19 7.873 6.747 -1.627 1.00 0.00 C ATOM 297 C GLY A 19 9.012 7.676 -1.207 1.00 0.00 C ATOM 298 O GLY A 19 9.584 8.381 -2.015 1.00 0.00 O ATOM 0 H GLY A 19 7.145 5.209 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.921 6.558 -2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.912 7.221 -1.430 1.00 0.00 H new ATOM 302 N GLU A 20 9.348 7.686 0.055 1.00 0.00 N ATOM 303 CA GLU A 20 10.451 8.570 0.526 1.00 0.00 C ATOM 304 C GLU A 20 11.798 7.948 0.156 1.00 0.00 C ATOM 305 O GLU A 20 11.852 7.250 -0.844 1.00 0.00 O ATOM 306 CB GLU A 20 10.364 8.731 2.045 1.00 0.00 C ATOM 307 CG GLU A 20 10.281 7.351 2.701 1.00 0.00 C ATOM 308 CD GLU A 20 10.341 7.504 4.222 1.00 0.00 C ATOM 309 OE1 GLU A 20 9.730 8.429 4.730 1.00 0.00 O ATOM 310 OE2 GLU A 20 10.996 6.691 4.855 1.00 0.00 O ATOM 311 OXT GLU A 20 12.754 8.177 0.878 1.00 0.00 O ATOM 0 H GLU A 20 8.906 7.120 0.779 1.00 0.00 H new ATOM 0 HA GLU A 20 10.360 9.547 0.051 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.237 9.269 2.415 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.488 9.324 2.309 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.355 6.854 2.411 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.102 6.722 2.355 1.00 0.00 H new TER 318 GLU A 20