USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.00109) USER MOD Single : A 12 HIS : no HD1:sc= -0.792 X(o=-0.79,f=-1.1) USER MOD Single : A 20 HIS : no HE2:sc= -0.834 X(o=-0.83,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.482 -17.182 2.588 1.00 53.22 N ATOM 2 CA GLY A 1 -3.578 -17.522 1.180 1.00 44.11 C ATOM 3 C GLY A 1 -3.840 -16.310 0.309 1.00 63.42 C ATOM 4 O GLY A 1 -2.959 -15.865 -0.430 1.00 32.30 O ATOM 0 H1 GLY A 1 -3.302 -18.044 3.142 1.00 53.22 H new ATOM 0 H2 GLY A 1 -2.701 -16.510 2.730 1.00 53.22 H new ATOM 0 H3 GLY A 1 -4.374 -16.748 2.902 1.00 53.22 H new ATOM 0 HA2 GLY A 1 -2.653 -18.002 0.861 1.00 44.11 H new ATOM 0 HA3 GLY A 1 -4.379 -18.248 1.038 1.00 44.11 H new ATOM 10 N LEU A 2 -5.052 -15.774 0.391 1.00 70.12 N ATOM 11 CA LEU A 2 -5.429 -14.607 -0.399 1.00 23.13 C ATOM 12 C LEU A 2 -4.848 -13.332 0.203 1.00 33.12 C ATOM 13 O LEU A 2 -4.034 -12.652 -0.422 1.00 15.10 O ATOM 14 CB LEU A 2 -6.952 -14.495 -0.487 1.00 2.01 C ATOM 15 CG LEU A 2 -7.504 -13.817 -1.741 1.00 10.04 C ATOM 16 CD1 LEU A 2 -7.952 -14.857 -2.757 1.00 14.33 C ATOM 17 CD2 LEU A 2 -8.654 -12.888 -1.382 1.00 74.32 C ATOM 0 H LEU A 2 -5.792 -16.129 0.997 1.00 70.12 H new ATOM 0 HA LEU A 2 -5.022 -14.732 -1.403 1.00 23.13 H new ATOM 0 HB2 LEU A 2 -7.374 -15.498 -0.425 1.00 2.01 H new ATOM 0 HB3 LEU A 2 -7.307 -13.945 0.385 1.00 2.01 H new ATOM 0 HG LEU A 2 -6.709 -13.221 -2.189 1.00 10.04 H new ATOM 0 HD11 LEU A 2 -8.342 -14.356 -3.643 1.00 14.33 H new ATOM 0 HD12 LEU A 2 -7.103 -15.481 -3.037 1.00 14.33 H new ATOM 0 HD13 LEU A 2 -8.732 -15.480 -2.320 1.00 14.33 H new ATOM 0 HD21 LEU A 2 -9.035 -12.414 -2.287 1.00 74.32 H new ATOM 0 HD22 LEU A 2 -9.451 -13.462 -0.910 1.00 74.32 H new ATOM 0 HD23 LEU A 2 -8.301 -12.122 -0.692 1.00 74.32 H new ATOM 29 N PHE A 3 -5.270 -13.014 1.423 1.00 3.43 N ATOM 30 CA PHE A 3 -4.791 -11.822 2.111 1.00 42.53 C ATOM 31 C PHE A 3 -3.276 -11.868 2.290 1.00 60.33 C ATOM 32 O PHE A 3 -2.615 -10.833 2.348 1.00 43.35 O ATOM 33 CB PHE A 3 -5.472 -11.685 3.474 1.00 0.22 C ATOM 34 CG PHE A 3 -6.261 -10.416 3.626 1.00 63.33 C ATOM 35 CD1 PHE A 3 -7.597 -10.368 3.262 1.00 63.12 C ATOM 36 CD2 PHE A 3 -5.667 -9.272 4.133 1.00 53.24 C ATOM 37 CE1 PHE A 3 -8.325 -9.201 3.399 1.00 32.41 C ATOM 38 CE2 PHE A 3 -6.391 -8.102 4.273 1.00 22.10 C ATOM 39 CZ PHE A 3 -7.722 -8.068 3.906 1.00 53.21 C ATOM 0 H PHE A 3 -5.943 -13.566 1.955 1.00 3.43 H new ATOM 0 HA PHE A 3 -5.041 -10.956 1.499 1.00 42.53 H new ATOM 0 HB2 PHE A 3 -6.135 -12.536 3.627 1.00 0.22 H new ATOM 0 HB3 PHE A 3 -4.714 -11.728 4.256 1.00 0.22 H new ATOM 0 HD1 PHE A 3 -8.075 -11.252 2.867 1.00 63.12 H new ATOM 0 HD2 PHE A 3 -4.627 -9.294 4.422 1.00 53.24 H new ATOM 0 HE1 PHE A 3 -9.365 -9.176 3.109 1.00 32.41 H new ATOM 0 HE2 PHE A 3 -5.916 -7.216 4.669 1.00 22.10 H new ATOM 0 HZ PHE A 3 -8.290 -7.156 4.016 1.00 53.21 H new ATOM 49 N GLY A 4 -2.733 -13.079 2.376 1.00 10.44 N ATOM 50 CA GLY A 4 -1.301 -13.239 2.548 1.00 3.03 C ATOM 51 C GLY A 4 -0.503 -12.454 1.526 1.00 31.30 C ATOM 52 O GLY A 4 0.616 -12.019 1.802 1.00 74.24 O ATOM 0 H GLY A 4 -3.259 -13.952 2.330 1.00 10.44 H new ATOM 0 HA2 GLY A 4 -1.020 -12.915 3.550 1.00 3.03 H new ATOM 0 HA3 GLY A 4 -1.045 -14.296 2.471 1.00 3.03 H new ATOM 56 N VAL A 5 -1.078 -12.273 0.341 1.00 11.30 N ATOM 57 CA VAL A 5 -0.412 -11.535 -0.726 1.00 31.43 C ATOM 58 C VAL A 5 -0.883 -10.086 -0.769 1.00 44.15 C ATOM 59 O VAL A 5 -0.176 -9.206 -1.260 1.00 3.41 O ATOM 60 CB VAL A 5 -0.664 -12.187 -2.099 1.00 52.32 C ATOM 61 CG1 VAL A 5 0.008 -11.383 -3.203 1.00 20.45 C ATOM 62 CG2 VAL A 5 -0.175 -13.627 -2.104 1.00 35.21 C ATOM 0 H VAL A 5 -2.003 -12.627 0.096 1.00 11.30 H new ATOM 0 HA VAL A 5 0.656 -11.560 -0.510 1.00 31.43 H new ATOM 0 HB VAL A 5 -1.738 -12.192 -2.287 1.00 52.32 H new ATOM 0 HG11 VAL A 5 -0.181 -11.858 -4.166 1.00 20.45 H new ATOM 0 HG12 VAL A 5 -0.396 -10.371 -3.213 1.00 20.45 H new ATOM 0 HG13 VAL A 5 1.082 -11.344 -3.022 1.00 20.45 H new ATOM 0 HG21 VAL A 5 -0.361 -14.071 -3.082 1.00 35.21 H new ATOM 0 HG22 VAL A 5 0.894 -13.649 -1.893 1.00 35.21 H new ATOM 0 HG23 VAL A 5 -0.707 -14.195 -1.340 1.00 35.21 H new ATOM 72 N LEU A 6 -2.082 -9.844 -0.251 1.00 71.40 N ATOM 73 CA LEU A 6 -2.649 -8.499 -0.230 1.00 34.34 C ATOM 74 C LEU A 6 -1.687 -7.514 0.426 1.00 53.21 C ATOM 75 O LEU A 6 -1.707 -6.321 0.128 1.00 50.32 O ATOM 76 CB LEU A 6 -3.984 -8.500 0.517 1.00 42.14 C ATOM 77 CG LEU A 6 -5.228 -8.772 -0.331 1.00 25.34 C ATOM 78 CD1 LEU A 6 -6.456 -8.914 0.553 1.00 24.31 C ATOM 79 CD2 LEU A 6 -5.429 -7.665 -1.354 1.00 43.25 C ATOM 0 H LEU A 6 -2.680 -10.561 0.160 1.00 71.40 H new ATOM 0 HA LEU A 6 -2.816 -8.184 -1.260 1.00 34.34 H new ATOM 0 HB2 LEU A 6 -3.935 -9.251 1.306 1.00 42.14 H new ATOM 0 HB3 LEU A 6 -4.105 -7.533 1.004 1.00 42.14 H new ATOM 0 HG LEU A 6 -5.081 -9.710 -0.866 1.00 25.34 H new ATOM 0 HD11 LEU A 6 -7.331 -9.107 -0.068 1.00 24.31 H new ATOM 0 HD12 LEU A 6 -6.312 -9.744 1.245 1.00 24.31 H new ATOM 0 HD13 LEU A 6 -6.607 -7.993 1.117 1.00 24.31 H new ATOM 0 HD21 LEU A 6 -6.318 -7.876 -1.948 1.00 43.25 H new ATOM 0 HD22 LEU A 6 -5.553 -6.712 -0.839 1.00 43.25 H new ATOM 0 HD23 LEU A 6 -4.559 -7.613 -2.009 1.00 43.25 H new ATOM 91 N ALA A 7 -0.845 -8.023 1.319 1.00 14.34 N ATOM 92 CA ALA A 7 0.128 -7.188 2.014 1.00 34.21 C ATOM 93 C ALA A 7 1.072 -6.510 1.028 1.00 3.24 C ATOM 94 O ALA A 7 1.610 -5.437 1.304 1.00 13.12 O ATOM 95 CB ALA A 7 0.914 -8.018 3.018 1.00 22.22 C ATOM 0 H ALA A 7 -0.817 -9.009 1.578 1.00 14.34 H new ATOM 0 HA ALA A 7 -0.414 -6.409 2.550 1.00 34.21 H new ATOM 0 HB1 ALA A 7 1.637 -7.382 3.529 1.00 22.22 H new ATOM 0 HB2 ALA A 7 0.230 -8.450 3.748 1.00 22.22 H new ATOM 0 HB3 ALA A 7 1.440 -8.818 2.497 1.00 22.22 H new ATOM 101 N LYS A 8 1.273 -7.143 -0.122 1.00 23.03 N ATOM 102 CA LYS A 8 2.153 -6.602 -1.151 1.00 4.53 C ATOM 103 C LYS A 8 1.656 -5.242 -1.632 1.00 64.23 C ATOM 104 O LYS A 8 2.408 -4.468 -2.224 1.00 25.21 O ATOM 105 CB LYS A 8 2.247 -7.570 -2.333 1.00 10.24 C ATOM 106 CG LYS A 8 3.646 -7.687 -2.912 1.00 44.41 C ATOM 107 CD LYS A 8 3.611 -7.867 -4.421 1.00 2.41 C ATOM 108 CE LYS A 8 3.555 -6.528 -5.141 1.00 22.21 C ATOM 109 NZ LYS A 8 2.231 -6.298 -5.782 1.00 3.45 N ATOM 0 H LYS A 8 0.838 -8.033 -0.365 1.00 23.03 H new ATOM 0 HA LYS A 8 3.144 -6.474 -0.715 1.00 4.53 H new ATOM 0 HB2 LYS A 8 1.912 -8.556 -2.012 1.00 10.24 H new ATOM 0 HB3 LYS A 8 1.565 -7.241 -3.117 1.00 10.24 H new ATOM 0 HG2 LYS A 8 4.219 -6.794 -2.664 1.00 44.41 H new ATOM 0 HG3 LYS A 8 4.160 -8.533 -2.455 1.00 44.41 H new ATOM 0 HD2 LYS A 8 4.495 -8.418 -4.743 1.00 2.41 H new ATOM 0 HD3 LYS A 8 2.743 -8.466 -4.697 1.00 2.41 H new ATOM 0 HE2 LYS A 8 3.760 -5.726 -4.432 1.00 22.21 H new ATOM 0 HE3 LYS A 8 4.337 -6.490 -5.899 1.00 22.21 H new ATOM 0 HZ1 LYS A 8 2.038 -5.277 -5.823 1.00 3.45 H new ATOM 0 HZ2 LYS A 8 2.240 -6.687 -6.746 1.00 3.45 H new ATOM 0 HZ3 LYS A 8 1.489 -6.769 -5.225 1.00 3.45 H new ATOM 123 N VAL A 9 0.384 -4.957 -1.373 1.00 12.12 N ATOM 124 CA VAL A 9 -0.213 -3.690 -1.777 1.00 61.02 C ATOM 125 C VAL A 9 -0.911 -3.011 -0.604 1.00 30.42 C ATOM 126 O VAL A 9 -2.034 -2.525 -0.733 1.00 65.41 O ATOM 127 CB VAL A 9 -1.228 -3.887 -2.920 1.00 11.33 C ATOM 128 CG1 VAL A 9 -1.536 -2.559 -3.595 1.00 30.31 C ATOM 129 CG2 VAL A 9 -0.705 -4.899 -3.928 1.00 33.01 C ATOM 0 H VAL A 9 -0.253 -5.587 -0.885 1.00 12.12 H new ATOM 0 HA VAL A 9 0.601 -3.055 -2.128 1.00 61.02 H new ATOM 0 HB VAL A 9 -2.155 -4.276 -2.497 1.00 11.33 H new ATOM 0 HG11 VAL A 9 -2.254 -2.718 -4.399 1.00 30.31 H new ATOM 0 HG12 VAL A 9 -1.956 -1.868 -2.864 1.00 30.31 H new ATOM 0 HG13 VAL A 9 -0.618 -2.138 -4.006 1.00 30.31 H new ATOM 0 HG21 VAL A 9 -1.434 -5.026 -4.728 1.00 33.01 H new ATOM 0 HG22 VAL A 9 0.236 -4.542 -4.348 1.00 33.01 H new ATOM 0 HG23 VAL A 9 -0.541 -5.855 -3.432 1.00 33.01 H new ATOM 139 N ALA A 10 -0.237 -2.981 0.541 1.00 64.41 N ATOM 140 CA ALA A 10 -0.791 -2.360 1.738 1.00 24.42 C ATOM 141 C ALA A 10 0.315 -1.948 2.704 1.00 21.22 C ATOM 142 O ALA A 10 0.770 -2.790 3.453 1.00 25.44 O ATOM 143 CB ALA A 10 -1.766 -3.307 2.421 1.00 72.13 C ATOM 0 H ALA A 10 0.694 -3.380 0.665 1.00 64.41 H new ATOM 0 HA ALA A 10 -1.327 -1.460 1.436 1.00 24.42 H new ATOM 0 HB1 ALA A 10 -2.172 -2.830 3.313 1.00 72.13 H new ATOM 0 HB2 ALA A 10 -2.579 -3.548 1.736 1.00 72.13 H new ATOM 0 HB3 ALA A 10 -1.246 -4.223 2.703 1.00 72.13 H new HETATM 149 N I4G A 11 0.762 -0.472 2.641 1.00 73.42 N HETATM 150 CB I4G A 11 0.167 0.497 1.710 1.00 52.02 C HETATM 151 CG I4G A 11 -0.997 1.282 2.365 1.00 51.01 C HETATM 152 CD1 I4G A 11 -1.778 0.402 3.371 1.00 4.35 C HETATM 153 CD2 I4G A 11 -0.447 2.528 3.085 1.00 42.40 C HETATM 154 CA I4G A 11 1.900 0.058 3.413 1.00 62.41 C HETATM 155 C I4G A 11 2.944 0.775 2.592 1.00 22.42 C HETATM 156 O I4G A 11 3.513 1.789 2.996 1.00 2.40 O ATOM 168 N HIS A 12 3.173 0.245 1.394 1.00 4.13 N ATOM 169 CA HIS A 12 4.128 0.838 0.465 1.00 5.42 C ATOM 170 C HIS A 12 3.407 1.606 -0.638 1.00 65.43 C ATOM 171 O HIS A 12 3.990 2.475 -1.288 1.00 13.35 O ATOM 172 CB HIS A 12 5.018 -0.245 -0.147 1.00 13.34 C ATOM 173 CG HIS A 12 4.434 -0.876 -1.372 1.00 31.42 C ATOM 174 ND1 HIS A 12 5.106 -0.952 -2.574 1.00 45.30 N ATOM 175 CD2 HIS A 12 3.234 -1.468 -1.577 1.00 74.43 C ATOM 176 CE1 HIS A 12 4.345 -1.559 -3.465 1.00 74.12 C ATOM 177 NE2 HIS A 12 3.202 -1.884 -2.886 1.00 52.24 N ATOM 0 H HIS A 12 2.710 -0.594 1.044 1.00 4.13 H new ATOM 0 HA HIS A 12 4.752 1.537 1.021 1.00 5.42 H new ATOM 0 HB2 HIS A 12 5.985 0.190 -0.398 1.00 13.34 H new ATOM 0 HB3 HIS A 12 5.200 -1.019 0.599 1.00 13.34 H new ATOM 0 HD2 HIS A 12 2.448 -1.591 -0.847 1.00 74.43 H new ATOM 0 HE1 HIS A 12 4.611 -1.757 -4.493 1.00 74.12 H new ATOM 0 HE2 HIS A 12 2.424 -2.365 -3.337 1.00 52.24 H new ATOM 185 N VAL A 13 2.136 1.277 -0.848 1.00 20.02 N ATOM 186 CA VAL A 13 1.336 1.935 -1.874 1.00 13.04 C ATOM 187 C VAL A 13 1.339 3.448 -1.687 1.00 64.10 C ATOM 188 O VAL A 13 1.839 4.188 -2.535 1.00 10.33 O ATOM 189 CB VAL A 13 -0.120 1.431 -1.859 1.00 20.24 C ATOM 190 CG1 VAL A 13 -0.969 2.222 -2.841 1.00 63.34 C ATOM 191 CG2 VAL A 13 -0.171 -0.057 -2.174 1.00 20.21 C ATOM 0 H VAL A 13 1.639 0.559 -0.321 1.00 20.02 H new ATOM 0 HA VAL A 13 1.789 1.689 -2.834 1.00 13.04 H new ATOM 0 HB VAL A 13 -0.529 1.582 -0.860 1.00 20.24 H new ATOM 0 HG11 VAL A 13 -1.994 1.852 -2.816 1.00 63.34 H new ATOM 0 HG12 VAL A 13 -0.957 3.276 -2.565 1.00 63.34 H new ATOM 0 HG13 VAL A 13 -0.565 2.106 -3.847 1.00 63.34 H new ATOM 0 HG21 VAL A 13 -1.207 -0.397 -2.159 1.00 20.21 H new ATOM 0 HG22 VAL A 13 0.255 -0.235 -3.161 1.00 20.21 H new ATOM 0 HG23 VAL A 13 0.402 -0.607 -1.427 1.00 20.21 H new ATOM 201 N VAL A 14 0.779 3.902 -0.570 1.00 72.23 N ATOM 202 CA VAL A 14 0.719 5.328 -0.271 1.00 73.34 C ATOM 203 C VAL A 14 2.098 5.969 -0.367 1.00 10.24 C ATOM 204 O VAL A 14 2.227 7.142 -0.712 1.00 73.04 O ATOM 205 CB VAL A 14 0.143 5.583 1.134 1.00 35.24 C ATOM 206 CG1 VAL A 14 0.190 7.065 1.471 1.00 12.33 C ATOM 207 CG2 VAL A 14 -1.280 5.051 1.232 1.00 1.10 C ATOM 0 H VAL A 14 0.361 3.303 0.142 1.00 72.23 H new ATOM 0 HA VAL A 14 0.060 5.779 -1.013 1.00 73.34 H new ATOM 0 HB VAL A 14 0.757 5.050 1.860 1.00 35.24 H new ATOM 0 HG11 VAL A 14 -0.221 7.225 2.468 1.00 12.33 H new ATOM 0 HG12 VAL A 14 1.223 7.411 1.445 1.00 12.33 H new ATOM 0 HG13 VAL A 14 -0.398 7.623 0.742 1.00 12.33 H new ATOM 0 HG21 VAL A 14 -1.671 5.240 2.232 1.00 1.10 H new ATOM 0 HG22 VAL A 14 -1.908 5.553 0.496 1.00 1.10 H new ATOM 0 HG23 VAL A 14 -1.282 3.978 1.039 1.00 1.10 H new ATOM 217 N GLY A 15 3.130 5.188 -0.058 1.00 73.44 N ATOM 218 CA GLY A 15 4.488 5.696 -0.115 1.00 62.23 C ATOM 219 C GLY A 15 4.939 5.987 -1.533 1.00 23.52 C ATOM 220 O GLY A 15 5.809 6.828 -1.755 1.00 21.41 O ATOM 0 H GLY A 15 3.049 4.213 0.231 1.00 73.44 H new ATOM 0 HA2 GLY A 15 4.557 6.607 0.479 1.00 62.23 H new ATOM 0 HA3 GLY A 15 5.164 4.969 0.336 1.00 62.23 H new ATOM 224 N ALA A 16 4.346 5.287 -2.496 1.00 54.10 N ATOM 225 CA ALA A 16 4.691 5.475 -3.900 1.00 22.33 C ATOM 226 C ALA A 16 3.740 6.457 -4.573 1.00 1.32 C ATOM 227 O ALA A 16 4.172 7.383 -5.260 1.00 43.10 O ATOM 228 CB ALA A 16 4.678 4.140 -4.629 1.00 61.42 C ATOM 0 H ALA A 16 3.625 4.585 -2.329 1.00 54.10 H new ATOM 0 HA ALA A 16 5.696 5.894 -3.949 1.00 22.33 H new ATOM 0 HB1 ALA A 16 4.937 4.295 -5.676 1.00 61.42 H new ATOM 0 HB2 ALA A 16 5.404 3.468 -4.171 1.00 61.42 H new ATOM 0 HB3 ALA A 16 3.683 3.699 -4.563 1.00 61.42 H new ATOM 234 N ILE A 17 2.443 6.249 -4.372 1.00 42.32 N ATOM 235 CA ILE A 17 1.431 7.118 -4.960 1.00 30.13 C ATOM 236 C ILE A 17 1.659 8.574 -4.566 1.00 73.53 C ATOM 237 O ILE A 17 1.426 9.485 -5.359 1.00 11.10 O ATOM 238 CB ILE A 17 0.012 6.698 -4.533 1.00 14.30 C ATOM 239 CG1 ILE A 17 -0.276 5.264 -4.979 1.00 50.11 C ATOM 240 CG2 ILE A 17 -1.020 7.655 -5.111 1.00 11.54 C ATOM 241 CD1 ILE A 17 -1.663 4.783 -4.612 1.00 24.24 C ATOM 0 H ILE A 17 2.068 5.487 -3.807 1.00 42.32 H new ATOM 0 HA ILE A 17 1.520 7.019 -6.042 1.00 30.13 H new ATOM 0 HB ILE A 17 -0.051 6.739 -3.446 1.00 14.30 H new ATOM 0 HG12 ILE A 17 -0.151 5.196 -6.060 1.00 50.11 H new ATOM 0 HG13 ILE A 17 0.461 4.598 -4.531 1.00 50.11 H new ATOM 0 HG21 ILE A 17 -2.018 7.345 -4.800 1.00 11.54 H new ATOM 0 HG22 ILE A 17 -0.824 8.664 -4.748 1.00 11.54 H new ATOM 0 HG23 ILE A 17 -0.958 7.643 -6.199 1.00 11.54 H new ATOM 0 HD11 ILE A 17 -1.797 3.759 -4.960 1.00 24.24 H new ATOM 0 HD12 ILE A 17 -1.786 4.818 -3.529 1.00 24.24 H new ATOM 0 HD13 ILE A 17 -2.407 5.426 -5.082 1.00 24.24 H new ATOM 253 N ALA A 18 2.118 8.783 -3.337 1.00 44.21 N ATOM 254 CA ALA A 18 2.382 10.127 -2.839 1.00 72.01 C ATOM 255 C ALA A 18 3.602 10.736 -3.521 1.00 21.12 C ATOM 256 O ALA A 18 3.823 11.944 -3.454 1.00 71.12 O ATOM 257 CB ALA A 18 2.576 10.102 -1.330 1.00 11.34 C ATOM 0 H ALA A 18 2.315 8.039 -2.668 1.00 44.21 H new ATOM 0 HA ALA A 18 1.519 10.750 -3.073 1.00 72.01 H new ATOM 0 HB1 ALA A 18 2.772 11.112 -0.972 1.00 11.34 H new ATOM 0 HB2 ALA A 18 1.674 9.717 -0.854 1.00 11.34 H new ATOM 0 HB3 ALA A 18 3.420 9.459 -1.082 1.00 11.34 H new ATOM 263 N GLU A 19 4.392 9.890 -4.176 1.00 33.22 N ATOM 264 CA GLU A 19 5.591 10.346 -4.869 1.00 52.25 C ATOM 265 C GLU A 19 5.227 11.144 -6.118 1.00 71.31 C ATOM 266 O GLU A 19 5.701 12.263 -6.314 1.00 3.22 O ATOM 267 CB GLU A 19 6.471 9.154 -5.250 1.00 41.31 C ATOM 268 CG GLU A 19 7.944 9.503 -5.381 1.00 42.41 C ATOM 269 CD GLU A 19 8.853 8.334 -5.055 1.00 73.52 C ATOM 270 OE1 GLU A 19 8.433 7.178 -5.273 1.00 61.22 O ATOM 271 OE2 GLU A 19 9.983 8.575 -4.583 1.00 61.23 O ATOM 0 H GLU A 19 4.223 8.886 -4.241 1.00 33.22 H new ATOM 0 HA GLU A 19 6.146 10.996 -4.193 1.00 52.25 H new ATOM 0 HB2 GLU A 19 6.357 8.373 -4.498 1.00 41.31 H new ATOM 0 HB3 GLU A 19 6.119 8.740 -6.195 1.00 41.31 H new ATOM 0 HG2 GLU A 19 8.144 9.841 -6.398 1.00 42.41 H new ATOM 0 HG3 GLU A 19 8.177 10.335 -4.717 1.00 42.41 H new ATOM 278 N HIS A 20 4.381 10.558 -6.961 1.00 44.21 N ATOM 279 CA HIS A 20 3.954 11.213 -8.193 1.00 34.14 C ATOM 280 C HIS A 20 2.909 12.287 -7.901 1.00 62.13 C ATOM 281 O HIS A 20 2.737 13.226 -8.679 1.00 30.11 O ATOM 282 CB HIS A 20 3.386 10.185 -9.171 1.00 51.14 C ATOM 283 CG HIS A 20 1.929 9.906 -8.969 1.00 12.12 C ATOM 284 ND1 HIS A 20 0.931 10.617 -9.601 1.00 23.21 N ATOM 285 CD2 HIS A 20 1.302 8.985 -8.199 1.00 25.33 C ATOM 286 CE1 HIS A 20 -0.246 10.147 -9.228 1.00 42.21 C ATOM 287 NE2 HIS A 20 -0.048 9.156 -8.378 1.00 33.32 N ATOM 0 H HIS A 20 3.978 9.632 -6.814 1.00 44.21 H new ATOM 0 HA HIS A 20 4.824 11.690 -8.644 1.00 34.14 H new ATOM 0 HB2 HIS A 20 3.541 10.541 -10.190 1.00 51.14 H new ATOM 0 HB3 HIS A 20 3.943 9.254 -9.070 1.00 51.14 H new ATOM 0 HD1 HIS A 20 1.078 11.386 -10.255 1.00 23.21 H new ATOM 0 HD2 HIS A 20 1.776 8.252 -7.563 1.00 25.33 H new ATOM 0 HE1 HIS A 20 -1.206 10.511 -9.561 1.00 42.21 H new ATOM 295 N PHE A 21 2.214 12.141 -6.778 1.00 22.32 N ATOM 296 CA PHE A 21 1.186 13.097 -6.386 1.00 1.20 C ATOM 297 C PHE A 21 1.692 14.017 -5.278 1.00 64.43 C ATOM 298 O PHE A 21 0.991 14.338 -4.350 1.00 3.45 O ATOM 299 CB PHE A 21 -0.072 12.362 -5.918 1.00 71.52 C ATOM 300 CG PHE A 21 -1.349 13.009 -6.374 1.00 25.11 C ATOM 301 CD1 PHE A 21 -1.579 14.355 -6.144 1.00 11.23 C ATOM 302 CD2 PHE A 21 -2.318 12.270 -7.034 1.00 11.32 C ATOM 303 CE1 PHE A 21 -2.754 14.953 -6.562 1.00 31.35 C ATOM 304 CE2 PHE A 21 -3.494 12.862 -7.454 1.00 21.40 C ATOM 305 CZ PHE A 21 -3.712 14.205 -7.219 1.00 2.14 C ATOM 0 H PHE A 21 2.344 11.370 -6.123 1.00 22.32 H new ATOM 0 HA PHE A 21 0.941 13.706 -7.256 1.00 1.20 H new ATOM 0 HB2 PHE A 21 -0.042 11.336 -6.286 1.00 71.52 H new ATOM 0 HB3 PHE A 21 -0.069 12.310 -4.829 1.00 71.52 H new ATOM 0 HD1 PHE A 21 -0.832 14.944 -5.632 1.00 11.23 H new ATOM 0 HD2 PHE A 21 -2.152 11.220 -7.222 1.00 11.32 H new ATOM 0 HE1 PHE A 21 -2.922 16.003 -6.375 1.00 31.35 H new ATOM 0 HE2 PHE A 21 -4.242 12.275 -7.966 1.00 21.40 H new ATOM 0 HZ PHE A 21 -4.630 14.670 -7.548 1.00 2.14 H new HETATM 315 N NH2 A 22 3.123 14.500 -5.413 1.00 42.23 N TER 318 NH2 A 22