USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 hydrogens (13 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 GLY N :NH3+ -134:sc= 0.0668 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -0.777 K(o=-0.78,f=-1.3) USER MOD Single : A 20 HIS : no HE2:sc= -0.868 X(o=-0.87,f=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.156 -17.254 1.884 1.00 12.03 N ATOM 2 CA GLY A 1 -3.570 -17.154 1.574 1.00 4.35 C ATOM 3 C GLY A 1 -3.898 -15.925 0.749 1.00 43.21 C ATOM 4 O GLY A 1 -2.999 -15.221 0.286 1.00 62.23 O ATOM 0 H1 GLY A 1 -1.830 -18.226 1.707 1.00 12.03 H new ATOM 0 H2 GLY A 1 -1.621 -16.595 1.283 1.00 12.03 H new ATOM 0 H3 GLY A 1 -2.002 -17.014 2.884 1.00 12.03 H new ATOM 0 HA2 GLY A 1 -3.884 -18.046 1.032 1.00 4.35 H new ATOM 0 HA3 GLY A 1 -4.141 -17.128 2.502 1.00 4.35 H new ATOM 10 N LEU A 2 -5.187 -15.665 0.562 1.00 61.44 N ATOM 11 CA LEU A 2 -5.631 -14.514 -0.215 1.00 14.34 C ATOM 12 C LEU A 2 -5.018 -13.225 0.323 1.00 40.20 C ATOM 13 O LEU A 2 -4.204 -12.587 -0.345 1.00 3.30 O ATOM 14 CB LEU A 2 -7.158 -14.415 -0.190 1.00 42.03 C ATOM 15 CG LEU A 2 -7.779 -13.389 -1.138 1.00 43.31 C ATOM 16 CD1 LEU A 2 -8.350 -14.076 -2.369 1.00 70.51 C ATOM 17 CD2 LEU A 2 -8.858 -12.588 -0.424 1.00 54.31 C ATOM 0 H LEU A 2 -5.944 -16.236 0.938 1.00 61.44 H new ATOM 0 HA LEU A 2 -5.299 -14.651 -1.244 1.00 14.34 H new ATOM 0 HB2 LEU A 2 -7.570 -15.396 -0.428 1.00 42.03 H new ATOM 0 HB3 LEU A 2 -7.470 -14.176 0.827 1.00 42.03 H new ATOM 0 HG LEU A 2 -6.997 -12.701 -1.461 1.00 43.31 H new ATOM 0 HD11 LEU A 2 -8.788 -13.330 -3.032 1.00 70.51 H new ATOM 0 HD12 LEU A 2 -7.554 -14.604 -2.893 1.00 70.51 H new ATOM 0 HD13 LEU A 2 -9.118 -14.787 -2.065 1.00 70.51 H new ATOM 0 HD21 LEU A 2 -9.289 -11.863 -1.114 1.00 54.31 H new ATOM 0 HD22 LEU A 2 -9.639 -13.262 -0.072 1.00 54.31 H new ATOM 0 HD23 LEU A 2 -8.420 -12.065 0.426 1.00 54.31 H new ATOM 29 N PHE A 3 -5.412 -12.848 1.535 1.00 33.13 N ATOM 30 CA PHE A 3 -4.901 -11.636 2.163 1.00 30.33 C ATOM 31 C PHE A 3 -3.387 -11.712 2.340 1.00 70.15 C ATOM 32 O PHE A 3 -2.699 -10.692 2.338 1.00 65.45 O ATOM 33 CB PHE A 3 -5.573 -11.416 3.520 1.00 53.14 C ATOM 34 CG PHE A 3 -6.251 -10.082 3.644 1.00 23.54 C ATOM 35 CD1 PHE A 3 -7.550 -9.906 3.196 1.00 62.10 C ATOM 36 CD2 PHE A 3 -5.590 -9.005 4.210 1.00 4.53 C ATOM 37 CE1 PHE A 3 -8.176 -8.678 3.308 1.00 21.12 C ATOM 38 CE2 PHE A 3 -6.210 -7.774 4.325 1.00 64.41 C ATOM 39 CZ PHE A 3 -7.505 -7.612 3.875 1.00 23.33 C ATOM 0 H PHE A 3 -6.084 -13.365 2.102 1.00 33.13 H new ATOM 0 HA PHE A 3 -5.132 -10.794 1.510 1.00 30.33 H new ATOM 0 HB2 PHE A 3 -6.307 -12.204 3.685 1.00 53.14 H new ATOM 0 HB3 PHE A 3 -4.824 -11.508 4.307 1.00 53.14 H new ATOM 0 HD1 PHE A 3 -8.080 -10.737 2.754 1.00 62.10 H new ATOM 0 HD2 PHE A 3 -4.578 -9.128 4.566 1.00 4.53 H new ATOM 0 HE1 PHE A 3 -9.188 -8.553 2.953 1.00 21.12 H new ATOM 0 HE2 PHE A 3 -5.682 -6.941 4.766 1.00 64.41 H new ATOM 0 HZ PHE A 3 -7.993 -6.653 3.966 1.00 23.33 H new ATOM 49 N GLY A 4 -2.875 -12.930 2.491 1.00 51.02 N ATOM 50 CA GLY A 4 -1.447 -13.118 2.667 1.00 12.03 C ATOM 51 C GLY A 4 -0.634 -12.414 1.599 1.00 45.02 C ATOM 52 O GLY A 4 0.507 -12.017 1.837 1.00 33.24 O ATOM 0 H GLY A 4 -3.424 -13.790 2.495 1.00 51.02 H new ATOM 0 HA2 GLY A 4 -1.153 -12.745 3.648 1.00 12.03 H new ATOM 0 HA3 GLY A 4 -1.219 -14.184 2.649 1.00 12.03 H new ATOM 56 N VAL A 5 -1.220 -12.261 0.416 1.00 1.33 N ATOM 57 CA VAL A 5 -0.543 -11.601 -0.693 1.00 4.21 C ATOM 58 C VAL A 5 -0.951 -10.135 -0.793 1.00 63.23 C ATOM 59 O VAL A 5 -0.204 -9.306 -1.317 1.00 21.23 O ATOM 60 CB VAL A 5 -0.846 -12.298 -2.032 1.00 75.22 C ATOM 61 CG1 VAL A 5 -0.158 -11.576 -3.180 1.00 21.20 C ATOM 62 CG2 VAL A 5 -0.422 -13.758 -1.980 1.00 64.21 C ATOM 0 H VAL A 5 -2.163 -12.586 0.201 1.00 1.33 H new ATOM 0 HA VAL A 5 0.526 -11.665 -0.492 1.00 4.21 H new ATOM 0 HB VAL A 5 -1.922 -12.261 -2.205 1.00 75.22 H new ATOM 0 HG11 VAL A 5 -0.385 -12.084 -4.117 1.00 21.20 H new ATOM 0 HG12 VAL A 5 -0.515 -10.547 -3.229 1.00 21.20 H new ATOM 0 HG13 VAL A 5 0.920 -11.578 -3.017 1.00 21.20 H new ATOM 0 HG21 VAL A 5 -0.643 -14.235 -2.935 1.00 64.21 H new ATOM 0 HG22 VAL A 5 0.648 -13.819 -1.783 1.00 64.21 H new ATOM 0 HG23 VAL A 5 -0.967 -14.267 -1.185 1.00 64.21 H new ATOM 72 N LEU A 6 -2.137 -9.821 -0.287 1.00 15.23 N ATOM 73 CA LEU A 6 -2.646 -8.454 -0.318 1.00 71.41 C ATOM 74 C LEU A 6 -1.657 -7.491 0.332 1.00 34.44 C ATOM 75 O LEU A 6 -1.636 -6.303 0.016 1.00 5.32 O ATOM 76 CB LEU A 6 -3.997 -8.375 0.394 1.00 31.45 C ATOM 77 CG LEU A 6 -5.233 -8.568 -0.486 1.00 5.12 C ATOM 78 CD1 LEU A 6 -6.480 -8.716 0.371 1.00 1.45 C ATOM 79 CD2 LEU A 6 -5.384 -7.403 -1.454 1.00 71.04 C ATOM 0 H LEU A 6 -2.766 -10.495 0.150 1.00 15.23 H new ATOM 0 HA LEU A 6 -2.776 -8.164 -1.361 1.00 71.41 H new ATOM 0 HB2 LEU A 6 -4.015 -9.129 1.181 1.00 31.45 H new ATOM 0 HB3 LEU A 6 -4.071 -7.403 0.882 1.00 31.45 H new ATOM 0 HG LEU A 6 -5.105 -9.482 -1.065 1.00 5.12 H new ATOM 0 HD11 LEU A 6 -7.349 -8.852 -0.272 1.00 1.45 H new ATOM 0 HD12 LEU A 6 -6.372 -9.582 1.024 1.00 1.45 H new ATOM 0 HD13 LEU A 6 -6.614 -7.820 0.977 1.00 1.45 H new ATOM 0 HD21 LEU A 6 -6.268 -7.556 -2.073 1.00 71.04 H new ATOM 0 HD22 LEU A 6 -5.490 -6.475 -0.892 1.00 71.04 H new ATOM 0 HD23 LEU A 6 -4.502 -7.343 -2.091 1.00 71.04 H new ATOM 91 N ALA A 7 -0.841 -8.014 1.240 1.00 42.22 N ATOM 92 CA ALA A 7 0.153 -7.202 1.932 1.00 14.22 C ATOM 93 C ALA A 7 1.150 -6.599 0.948 1.00 0.42 C ATOM 94 O ALA A 7 1.726 -5.541 1.202 1.00 12.25 O ATOM 95 CB ALA A 7 0.879 -8.033 2.979 1.00 32.14 C ATOM 0 H ALA A 7 -0.848 -8.996 1.514 1.00 42.22 H new ATOM 0 HA ALA A 7 -0.366 -6.384 2.431 1.00 14.22 H new ATOM 0 HB1 ALA A 7 1.618 -7.413 3.487 1.00 32.14 H new ATOM 0 HB2 ALA A 7 0.160 -8.411 3.706 1.00 32.14 H new ATOM 0 HB3 ALA A 7 1.380 -8.871 2.495 1.00 32.14 H new ATOM 101 N LYS A 8 1.350 -7.278 -0.176 1.00 64.41 N ATOM 102 CA LYS A 8 2.277 -6.810 -1.198 1.00 54.54 C ATOM 103 C LYS A 8 1.848 -5.451 -1.742 1.00 22.44 C ATOM 104 O LYS A 8 2.646 -4.731 -2.342 1.00 51.42 O ATOM 105 CB LYS A 8 2.362 -7.824 -2.342 1.00 71.43 C ATOM 106 CG LYS A 8 3.769 -8.017 -2.881 1.00 75.43 C ATOM 107 CD LYS A 8 3.754 -8.412 -4.349 1.00 23.34 C ATOM 108 CE LYS A 8 5.159 -8.675 -4.868 1.00 53.31 C ATOM 109 NZ LYS A 8 5.849 -7.416 -5.264 1.00 71.12 N ATOM 0 H LYS A 8 0.882 -8.155 -0.402 1.00 64.41 H new ATOM 0 HA LYS A 8 3.260 -6.704 -0.739 1.00 54.54 H new ATOM 0 HB2 LYS A 8 1.980 -8.784 -1.994 1.00 71.43 H new ATOM 0 HB3 LYS A 8 1.712 -7.498 -3.154 1.00 71.43 H new ATOM 0 HG2 LYS A 8 4.337 -7.095 -2.757 1.00 75.43 H new ATOM 0 HG3 LYS A 8 4.279 -8.786 -2.301 1.00 75.43 H new ATOM 0 HD2 LYS A 8 3.143 -9.305 -4.481 1.00 23.34 H new ATOM 0 HD3 LYS A 8 3.290 -7.619 -4.936 1.00 23.34 H new ATOM 0 HE2 LYS A 8 5.741 -9.182 -4.098 1.00 53.31 H new ATOM 0 HE3 LYS A 8 5.110 -9.347 -5.725 1.00 53.31 H new ATOM 0 HZ1 LYS A 8 6.804 -7.638 -5.612 1.00 71.12 H new ATOM 0 HZ2 LYS A 8 5.307 -6.945 -6.016 1.00 71.12 H new ATOM 0 HZ3 LYS A 8 5.919 -6.785 -4.440 1.00 71.12 H new ATOM 123 N VAL A 9 0.583 -5.105 -1.525 1.00 31.12 N ATOM 124 CA VAL A 9 0.048 -3.831 -1.990 1.00 50.33 C ATOM 125 C VAL A 9 -0.789 -3.159 -0.908 1.00 14.10 C ATOM 126 O VAL A 9 -1.908 -2.713 -1.162 1.00 65.02 O ATOM 127 CB VAL A 9 -0.814 -4.012 -3.253 1.00 53.45 C ATOM 128 CG1 VAL A 9 -1.040 -2.674 -3.942 1.00 72.21 C ATOM 129 CG2 VAL A 9 -0.165 -5.007 -4.204 1.00 34.30 C ATOM 0 H VAL A 9 -0.091 -5.690 -1.030 1.00 31.12 H new ATOM 0 HA VAL A 9 0.902 -3.198 -2.230 1.00 50.33 H new ATOM 0 HB VAL A 9 -1.784 -4.409 -2.955 1.00 53.45 H new ATOM 0 HG11 VAL A 9 -1.651 -2.822 -4.832 1.00 72.21 H new ATOM 0 HG12 VAL A 9 -1.551 -1.995 -3.260 1.00 72.21 H new ATOM 0 HG13 VAL A 9 -0.080 -2.245 -4.228 1.00 72.21 H new ATOM 0 HG21 VAL A 9 -0.788 -5.122 -5.091 1.00 34.30 H new ATOM 0 HG22 VAL A 9 0.819 -4.641 -4.497 1.00 34.30 H new ATOM 0 HG23 VAL A 9 -0.060 -5.971 -3.706 1.00 34.30 H new ATOM 139 N ALA A 10 -0.239 -3.089 0.300 1.00 12.13 N ATOM 140 CA ALA A 10 -0.935 -2.468 1.421 1.00 74.03 C ATOM 141 C ALA A 10 0.046 -2.051 2.511 1.00 32.34 C ATOM 142 O ALA A 10 0.426 -2.894 3.300 1.00 63.33 O ATOM 143 CB ALA A 10 -1.981 -3.418 1.984 1.00 54.15 C ATOM 0 H ALA A 10 0.686 -3.454 0.527 1.00 12.13 H new ATOM 0 HA ALA A 10 -1.435 -1.571 1.056 1.00 74.03 H new ATOM 0 HB1 ALA A 10 -2.493 -2.942 2.820 1.00 54.15 H new ATOM 0 HB2 ALA A 10 -2.705 -3.663 1.207 1.00 54.15 H new ATOM 0 HB3 ALA A 10 -1.495 -4.331 2.329 1.00 54.15 H new HETATM 149 N I4G A 11 0.474 -0.568 2.513 1.00 11.05 N HETATM 150 CB I4G A 11 -0.026 0.403 1.528 1.00 71.13 C HETATM 151 CG I4G A 11 -1.225 1.215 2.081 1.00 51.44 C HETATM 152 CD1 I4G A 11 -2.010 1.910 0.942 1.00 64.34 C HETATM 153 CD2 I4G A 11 -2.167 0.285 2.869 1.00 34.22 C HETATM 154 CA I4G A 11 1.507 -0.029 3.415 1.00 23.13 C HETATM 155 C I4G A 11 2.646 0.678 2.723 1.00 41.21 C HETATM 156 O I4G A 11 3.177 1.684 3.196 1.00 44.34 O ATOM 168 N HIS A 12 3.005 0.151 1.557 1.00 73.34 N ATOM 169 CA HIS A 12 4.067 0.736 0.747 1.00 1.00 C ATOM 170 C HIS A 12 3.487 1.517 -0.428 1.00 5.22 C ATOM 171 O HIS A 12 4.144 2.395 -0.988 1.00 2.13 O ATOM 172 CB HIS A 12 5.008 -0.355 0.235 1.00 12.21 C ATOM 173 CG HIS A 12 4.526 -1.022 -1.016 1.00 31.13 C ATOM 174 ND1 HIS A 12 5.300 -1.144 -2.151 1.00 23.01 N ATOM 175 CD2 HIS A 12 3.340 -1.608 -1.307 1.00 45.21 C ATOM 176 CE1 HIS A 12 4.611 -1.773 -3.086 1.00 61.20 C ATOM 177 NE2 HIS A 12 3.419 -2.066 -2.599 1.00 34.24 N ATOM 0 H HIS A 12 2.576 -0.681 1.152 1.00 73.34 H new ATOM 0 HA HIS A 12 4.631 1.425 1.376 1.00 1.00 H new ATOM 0 HB2 HIS A 12 5.990 0.081 0.050 1.00 12.21 H new ATOM 0 HB3 HIS A 12 5.135 -1.108 1.013 1.00 12.21 H new ATOM 0 HD1 HIS A 12 6.256 -0.802 -2.253 1.00 23.01 H new ATOM 0 HD2 HIS A 12 2.491 -1.698 -0.646 1.00 45.21 H new ATOM 0 HE1 HIS A 12 4.963 -2.008 -4.080 1.00 61.20 H new ATOM 185 N VAL A 13 2.252 1.191 -0.797 1.00 30.53 N ATOM 186 CA VAL A 13 1.584 1.862 -1.905 1.00 14.43 C ATOM 187 C VAL A 13 1.548 3.371 -1.693 1.00 51.14 C ATOM 188 O VAL A 13 1.888 4.143 -2.591 1.00 41.00 O ATOM 189 CB VAL A 13 0.143 1.346 -2.086 1.00 23.34 C ATOM 190 CG1 VAL A 13 -0.584 2.155 -3.150 1.00 40.04 C ATOM 191 CG2 VAL A 13 0.148 -0.133 -2.438 1.00 33.15 C ATOM 0 H VAL A 13 1.694 0.466 -0.345 1.00 30.53 H new ATOM 0 HA VAL A 13 2.159 1.638 -2.804 1.00 14.43 H new ATOM 0 HB VAL A 13 -0.391 1.469 -1.144 1.00 23.34 H new ATOM 0 HG11 VAL A 13 -1.600 1.776 -3.264 1.00 40.04 H new ATOM 0 HG12 VAL A 13 -0.619 3.202 -2.850 1.00 40.04 H new ATOM 0 HG13 VAL A 13 -0.055 2.067 -4.099 1.00 40.04 H new ATOM 0 HG21 VAL A 13 -0.877 -0.481 -2.562 1.00 33.15 H new ATOM 0 HG22 VAL A 13 0.697 -0.284 -3.367 1.00 33.15 H new ATOM 0 HG23 VAL A 13 0.628 -0.696 -1.637 1.00 33.15 H new ATOM 201 N VAL A 14 1.136 3.787 -0.501 1.00 22.04 N ATOM 202 CA VAL A 14 1.058 5.205 -0.169 1.00 75.22 C ATOM 203 C VAL A 14 2.367 5.916 -0.490 1.00 4.23 C ATOM 204 O VAL A 14 2.375 6.959 -1.143 1.00 62.11 O ATOM 205 CB VAL A 14 0.722 5.415 1.319 1.00 5.43 C ATOM 206 CG1 VAL A 14 0.710 6.898 1.659 1.00 13.43 C ATOM 207 CG2 VAL A 14 -0.612 4.771 1.661 1.00 14.34 C ATOM 0 H VAL A 14 0.850 3.162 0.253 1.00 22.04 H new ATOM 0 HA VAL A 14 0.259 5.630 -0.777 1.00 75.22 H new ATOM 0 HB VAL A 14 1.495 4.935 1.919 1.00 5.43 H new ATOM 0 HG11 VAL A 14 0.471 7.027 2.715 1.00 13.43 H new ATOM 0 HG12 VAL A 14 1.691 7.326 1.454 1.00 13.43 H new ATOM 0 HG13 VAL A 14 -0.041 7.404 1.052 1.00 13.43 H new ATOM 0 HG21 VAL A 14 -0.833 4.930 2.717 1.00 14.34 H new ATOM 0 HG22 VAL A 14 -1.399 5.220 1.054 1.00 14.34 H new ATOM 0 HG23 VAL A 14 -0.562 3.701 1.458 1.00 14.34 H new ATOM 217 N GLY A 15 3.474 5.345 -0.026 1.00 23.10 N ATOM 218 CA GLY A 15 4.775 5.938 -0.273 1.00 51.53 C ATOM 219 C GLY A 15 5.047 6.144 -1.751 1.00 23.52 C ATOM 220 O GLY A 15 5.862 6.986 -2.127 1.00 14.40 O ATOM 0 H GLY A 15 3.493 4.482 0.517 1.00 23.10 H new ATOM 0 HA2 GLY A 15 4.838 6.897 0.242 1.00 51.53 H new ATOM 0 HA3 GLY A 15 5.549 5.298 0.150 1.00 51.53 H new ATOM 224 N ALA A 16 4.365 5.372 -2.590 1.00 34.24 N ATOM 225 CA ALA A 16 4.536 5.473 -4.034 1.00 25.54 C ATOM 226 C ALA A 16 3.554 6.474 -4.634 1.00 20.33 C ATOM 227 O ALA A 16 3.952 7.404 -5.335 1.00 25.00 O ATOM 228 CB ALA A 16 4.366 4.108 -4.684 1.00 23.24 C ATOM 0 H ALA A 16 3.688 4.669 -2.294 1.00 34.24 H new ATOM 0 HA ALA A 16 5.546 5.832 -4.231 1.00 25.54 H new ATOM 0 HB1 ALA A 16 4.497 4.200 -5.762 1.00 23.24 H new ATOM 0 HB2 ALA A 16 5.111 3.420 -4.285 1.00 23.24 H new ATOM 0 HB3 ALA A 16 3.368 3.725 -4.471 1.00 23.24 H new ATOM 234 N ILE A 17 2.270 6.276 -4.355 1.00 72.24 N ATOM 235 CA ILE A 17 1.233 7.160 -4.868 1.00 34.14 C ATOM 236 C ILE A 17 1.498 8.608 -4.469 1.00 4.10 C ATOM 237 O ILE A 17 1.223 9.533 -5.232 1.00 61.20 O ATOM 238 CB ILE A 17 -0.162 6.748 -4.360 1.00 65.53 C ATOM 239 CG1 ILE A 17 -0.483 5.316 -4.794 1.00 53.50 C ATOM 240 CG2 ILE A 17 -1.220 7.713 -4.871 1.00 10.10 C ATOM 241 CD1 ILE A 17 -1.845 4.838 -4.339 1.00 41.23 C ATOM 0 H ILE A 17 1.924 5.511 -3.776 1.00 72.24 H new ATOM 0 HA ILE A 17 1.255 7.074 -5.954 1.00 34.14 H new ATOM 0 HB ILE A 17 -0.162 6.787 -3.271 1.00 65.53 H new ATOM 0 HG12 ILE A 17 -0.429 5.254 -5.881 1.00 53.50 H new ATOM 0 HG13 ILE A 17 0.280 4.645 -4.398 1.00 53.50 H new ATOM 0 HG21 ILE A 17 -2.199 7.407 -4.503 1.00 10.10 H new ATOM 0 HG22 ILE A 17 -0.997 8.719 -4.516 1.00 10.10 H new ATOM 0 HG23 ILE A 17 -1.223 7.705 -5.961 1.00 10.10 H new ATOM 0 HD11 ILE A 17 -2.005 3.816 -4.682 1.00 41.23 H new ATOM 0 HD12 ILE A 17 -1.896 4.868 -3.251 1.00 41.23 H new ATOM 0 HD13 ILE A 17 -2.616 5.486 -4.756 1.00 41.23 H new ATOM 253 N ALA A 18 2.036 8.796 -3.269 1.00 63.30 N ATOM 254 CA ALA A 18 2.343 10.131 -2.769 1.00 42.32 C ATOM 255 C ALA A 18 3.569 10.709 -3.469 1.00 24.14 C ATOM 256 O ALA A 18 3.836 11.908 -3.381 1.00 33.10 O ATOM 257 CB ALA A 18 2.560 10.094 -1.264 1.00 43.25 C ATOM 0 H ALA A 18 2.269 8.041 -2.624 1.00 63.30 H new ATOM 0 HA ALA A 18 1.493 10.779 -2.986 1.00 42.32 H new ATOM 0 HB1 ALA A 18 2.788 11.097 -0.905 1.00 43.25 H new ATOM 0 HB2 ALA A 18 1.656 9.730 -0.775 1.00 43.25 H new ATOM 0 HB3 ALA A 18 3.391 9.428 -1.032 1.00 43.25 H new ATOM 263 N GLU A 19 4.311 9.851 -4.161 1.00 34.01 N ATOM 264 CA GLU A 19 5.509 10.278 -4.873 1.00 3.40 C ATOM 265 C GLU A 19 5.144 11.085 -6.116 1.00 72.31 C ATOM 266 O GLU A 19 5.675 12.173 -6.342 1.00 50.43 O ATOM 267 CB GLU A 19 6.355 9.067 -5.268 1.00 74.35 C ATOM 268 CG GLU A 19 7.839 9.371 -5.386 1.00 74.12 C ATOM 269 CD GLU A 19 8.436 9.874 -4.086 1.00 32.23 C ATOM 270 OE1 GLU A 19 8.496 9.087 -3.118 1.00 42.04 O ATOM 271 OE2 GLU A 19 8.842 11.053 -4.036 1.00 0.11 O ATOM 0 H GLU A 19 4.103 8.856 -4.244 1.00 34.01 H new ATOM 0 HA GLU A 19 6.090 10.914 -4.205 1.00 3.40 H new ATOM 0 HB2 GLU A 19 6.212 8.279 -4.529 1.00 74.35 H new ATOM 0 HB3 GLU A 19 5.996 8.679 -6.221 1.00 74.35 H new ATOM 0 HG2 GLU A 19 8.367 8.470 -5.699 1.00 74.12 H new ATOM 0 HG3 GLU A 19 7.992 10.118 -6.165 1.00 74.12 H new ATOM 278 N HIS A 20 4.235 10.542 -6.921 1.00 25.22 N ATOM 279 CA HIS A 20 3.799 11.211 -8.141 1.00 32.14 C ATOM 280 C HIS A 20 2.804 12.323 -7.825 1.00 51.32 C ATOM 281 O HIS A 20 2.645 13.267 -8.601 1.00 61.25 O ATOM 282 CB HIS A 20 3.166 10.203 -9.101 1.00 42.14 C ATOM 283 CG HIS A 20 1.707 9.973 -8.854 1.00 22.45 C ATOM 284 ND1 HIS A 20 0.715 10.729 -9.441 1.00 42.12 N ATOM 285 CD2 HIS A 20 1.074 9.064 -8.075 1.00 74.13 C ATOM 286 CE1 HIS A 20 -0.465 10.296 -9.035 1.00 50.43 C ATOM 287 NE2 HIS A 20 -0.275 9.285 -8.206 1.00 22.23 N ATOM 0 H HIS A 20 3.787 9.642 -6.750 1.00 25.22 H new ATOM 0 HA HIS A 20 4.674 11.655 -8.616 1.00 32.14 H new ATOM 0 HB2 HIS A 20 3.302 10.554 -10.124 1.00 42.14 H new ATOM 0 HB3 HIS A 20 3.694 9.253 -9.017 1.00 42.14 H new ATOM 0 HD1 HIS A 20 0.868 11.502 -10.088 1.00 42.12 H new ATOM 0 HD2 HIS A 20 1.543 8.306 -7.464 1.00 74.13 H new ATOM 0 HE1 HIS A 20 -1.422 10.700 -9.330 1.00 50.43 H new ATOM 295 N PHE A 21 2.135 12.206 -6.683 1.00 32.23 N ATOM 296 CA PHE A 21 1.154 13.201 -6.266 1.00 42.11 C ATOM 297 C PHE A 21 1.751 14.153 -5.233 1.00 1.31 C ATOM 298 O PHE A 21 1.057 14.764 -4.457 1.00 64.23 O ATOM 299 CB PHE A 21 -0.085 12.515 -5.688 1.00 2.04 C ATOM 300 CG PHE A 21 -1.377 13.147 -6.123 1.00 34.31 C ATOM 301 CD1 PHE A 21 -1.682 13.277 -7.469 1.00 63.33 C ATOM 302 CD2 PHE A 21 -2.288 13.608 -5.187 1.00 12.01 C ATOM 303 CE1 PHE A 21 -2.869 13.857 -7.872 1.00 5.15 C ATOM 304 CE2 PHE A 21 -3.478 14.189 -5.584 1.00 21.34 C ATOM 305 CZ PHE A 21 -3.769 14.313 -6.928 1.00 10.32 C ATOM 0 H PHE A 21 2.254 11.432 -6.030 1.00 32.23 H new ATOM 0 HA PHE A 21 0.864 13.780 -7.143 1.00 42.11 H new ATOM 0 HB2 PHE A 21 -0.083 11.467 -5.987 1.00 2.04 H new ATOM 0 HB3 PHE A 21 -0.028 12.536 -4.600 1.00 2.04 H new ATOM 0 HD1 PHE A 21 -0.983 12.921 -8.211 1.00 63.33 H new ATOM 0 HD2 PHE A 21 -2.066 13.512 -4.134 1.00 12.01 H new ATOM 0 HE1 PHE A 21 -3.093 13.954 -8.924 1.00 5.15 H new ATOM 0 HE2 PHE A 21 -4.179 14.545 -4.844 1.00 21.34 H new ATOM 0 HZ PHE A 21 -4.698 14.766 -7.241 1.00 10.32 H new HETATM 315 N NH2 A 22 3.262 14.287 -5.241 1.00 70.21 N TER 318 NH2 A 22