USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 177 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-4.9e-05) USER MOD Single : A 9 HIS : no HD1:sc= -0.024 X(o=-0.024,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0.012) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.129 X(o=-0.13,f=-0.00049) USER MOD Single : A 20 HIS : no HD1:sc= -0.0411 X(o=-0.041,f=-0.027) USER MOD Single : A 22 HIS : no HD1:sc= -0.0468 X(o=-0.047,f=-0.11) USER MOD Single : A 23 HIS : no HD1:sc= -0.238 X(o=-0.24,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.086 0.128 -5.708 1.00 0.00 N ATOM 2 CA PHE A 1 -14.385 -0.556 -5.497 1.00 0.00 C ATOM 3 C PHE A 1 -15.339 0.443 -4.888 1.00 0.00 C ATOM 4 O PHE A 1 -15.577 1.503 -5.467 1.00 0.00 O ATOM 5 CB PHE A 1 -14.154 -1.838 -4.634 1.00 0.00 C ATOM 6 CG PHE A 1 -15.362 -2.747 -4.552 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.979 -3.241 -5.715 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.895 -3.103 -3.298 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.112 -4.060 -5.628 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.028 -3.921 -3.209 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.637 -4.399 -4.375 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.407 -0.538 -6.128 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.219 0.936 -6.349 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.720 0.466 -4.795 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.833 -0.902 -6.428 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.317 -2.399 -5.050 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.867 -1.539 -3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.576 -2.987 -6.684 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.425 -2.741 -2.395 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.581 -4.430 -6.528 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.431 -4.183 -2.242 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.512 -5.029 -4.308 1.00 0.00 H new ATOM 23 N GLU A 2 -15.917 0.117 -3.712 1.00 0.00 N ATOM 24 CA GLU A 2 -16.887 0.919 -3.019 1.00 0.00 C ATOM 25 C GLU A 2 -16.314 1.125 -1.650 1.00 0.00 C ATOM 26 O GLU A 2 -15.885 2.226 -1.310 1.00 0.00 O ATOM 27 CB GLU A 2 -18.268 0.222 -2.908 1.00 0.00 C ATOM 28 CG GLU A 2 -18.958 -0.032 -4.264 1.00 0.00 C ATOM 29 CD GLU A 2 -19.236 1.288 -4.983 1.00 0.00 C ATOM 30 OE1 GLU A 2 -19.988 2.126 -4.416 1.00 0.00 O ATOM 31 OE2 GLU A 2 -18.706 1.473 -6.112 1.00 0.00 O ATOM 0 H GLU A 2 -15.697 -0.749 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 2 -17.066 1.850 -3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -18.142 -0.730 -2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -18.923 0.835 -2.289 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -18.326 -0.665 -4.887 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.893 -0.571 -4.107 1.00 0.00 H new ATOM 38 N ASP A 3 -16.286 0.042 -0.839 1.00 0.00 N ATOM 39 CA ASP A 3 -15.773 0.043 0.497 1.00 0.00 C ATOM 40 C ASP A 3 -15.263 -1.350 0.664 1.00 0.00 C ATOM 41 O ASP A 3 -16.026 -2.306 0.804 1.00 0.00 O ATOM 42 CB ASP A 3 -16.814 0.295 1.615 1.00 0.00 C ATOM 43 CG ASP A 3 -17.334 1.732 1.553 1.00 0.00 C ATOM 44 OD1 ASP A 3 -16.518 2.666 1.780 1.00 0.00 O ATOM 45 OD2 ASP A 3 -18.550 1.914 1.280 1.00 0.00 O ATOM 0 H ASP A 3 -16.637 -0.870 -1.131 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.050 0.852 0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.645 -0.403 1.510 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.362 0.108 2.589 1.00 0.00 H new ATOM 50 N LEU A 4 -13.926 -1.470 0.640 1.00 0.00 N ATOM 51 CA LEU A 4 -13.199 -2.697 0.860 1.00 0.00 C ATOM 52 C LEU A 4 -12.912 -2.801 2.336 1.00 0.00 C ATOM 53 O LEU A 4 -12.979 -1.787 3.031 1.00 0.00 O ATOM 54 CB LEU A 4 -11.849 -2.715 0.097 1.00 0.00 C ATOM 55 CG LEU A 4 -11.985 -2.761 -1.441 1.00 0.00 C ATOM 56 CD1 LEU A 4 -10.626 -2.510 -2.122 1.00 0.00 C ATOM 57 CD2 LEU A 4 -12.609 -4.083 -1.933 1.00 0.00 C ATOM 0 H LEU A 4 -13.313 -0.675 0.459 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.802 -3.530 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.278 -1.828 0.373 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.272 -3.580 0.424 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.667 -1.959 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.749 -2.548 -3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.250 -1.528 -1.833 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.916 -3.276 -1.811 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.684 -4.068 -3.020 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.981 -4.919 -1.624 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.604 -4.198 -1.502 1.00 0.00 H new ATOM 69 N PRO A 5 -12.604 -3.982 2.876 1.00 0.00 N ATOM 70 CA PRO A 5 -12.378 -4.171 4.295 1.00 0.00 C ATOM 71 C PRO A 5 -11.019 -3.668 4.682 1.00 0.00 C ATOM 72 O PRO A 5 -10.270 -3.187 3.834 1.00 0.00 O ATOM 73 CB PRO A 5 -12.471 -5.696 4.502 1.00 0.00 C ATOM 74 CG PRO A 5 -13.235 -6.185 3.272 1.00 0.00 C ATOM 75 CD PRO A 5 -12.676 -5.274 2.198 1.00 0.00 C ATOM 0 HA PRO A 5 -13.097 -3.626 4.907 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.483 -6.152 4.567 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.997 -5.943 5.424 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.044 -7.237 3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.313 -6.074 3.386 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.696 -5.606 1.855 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.324 -5.236 1.322 1.00 0.00 H new ATOM 83 N ASN A 6 -10.706 -3.801 5.982 1.00 0.00 N ATOM 84 CA ASN A 6 -9.521 -3.276 6.621 1.00 0.00 C ATOM 85 C ASN A 6 -8.308 -4.040 6.176 1.00 0.00 C ATOM 86 O ASN A 6 -7.305 -3.444 5.792 1.00 0.00 O ATOM 87 CB ASN A 6 -9.593 -3.358 8.165 1.00 0.00 C ATOM 88 CG ASN A 6 -10.777 -2.518 8.664 1.00 0.00 C ATOM 89 OD1 ASN A 6 -10.789 -1.293 8.495 1.00 0.00 O ATOM 90 ND2 ASN A 6 -11.787 -3.201 9.285 1.00 0.00 N ATOM 0 H ASN A 6 -11.310 -4.303 6.633 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.455 -2.228 6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.710 -4.395 8.480 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.664 -2.994 8.604 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.602 -2.698 9.636 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -11.725 -4.213 9.397 1.00 0.00 H new ATOM 97 N PHE A 7 -8.401 -5.389 6.196 1.00 0.00 N ATOM 98 CA PHE A 7 -7.349 -6.291 5.780 1.00 0.00 C ATOM 99 C PHE A 7 -7.329 -6.396 4.280 1.00 0.00 C ATOM 100 O PHE A 7 -6.320 -6.799 3.702 1.00 0.00 O ATOM 101 CB PHE A 7 -7.547 -7.717 6.347 1.00 0.00 C ATOM 102 CG PHE A 7 -7.544 -7.663 7.850 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.337 -7.483 8.550 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.744 -7.764 8.577 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.329 -7.406 9.948 1.00 0.00 C ATOM 106 CE2 PHE A 7 -8.738 -7.685 9.976 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.530 -7.506 10.660 1.00 0.00 C ATOM 0 H PHE A 7 -9.240 -5.875 6.514 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.414 -5.882 6.162 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.488 -8.135 5.989 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.752 -8.374 5.994 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.408 -7.404 8.004 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.678 -7.904 8.053 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.397 -7.270 10.476 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.664 -7.762 10.526 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.525 -7.445 11.738 1.00 0.00 H new ATOM 117 N GLY A 8 -8.444 -5.993 3.620 1.00 0.00 N ATOM 118 CA GLY A 8 -8.577 -5.971 2.185 1.00 0.00 C ATOM 119 C GLY A 8 -8.125 -4.657 1.617 1.00 0.00 C ATOM 120 O GLY A 8 -8.606 -4.239 0.566 1.00 0.00 O ATOM 0 H GLY A 8 -9.282 -5.671 4.105 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.989 -6.779 1.750 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.617 -6.150 1.911 1.00 0.00 H new ATOM 124 N HIS A 9 -7.171 -3.982 2.302 1.00 0.00 N ATOM 125 CA HIS A 9 -6.493 -2.805 1.819 1.00 0.00 C ATOM 126 C HIS A 9 -5.041 -3.143 1.643 1.00 0.00 C ATOM 127 O HIS A 9 -4.385 -2.602 0.758 1.00 0.00 O ATOM 128 CB HIS A 9 -6.591 -1.615 2.801 1.00 0.00 C ATOM 129 CG HIS A 9 -7.987 -1.072 2.926 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.492 -0.496 4.073 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.961 -0.934 1.984 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.739 -0.053 3.770 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.066 -0.294 2.515 1.00 0.00 N ATOM 0 H HIS A 9 -6.859 -4.268 3.230 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.968 -2.507 0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.241 -1.932 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.926 -0.819 2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.881 -1.277 0.963 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.390 0.441 4.477 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.939 -0.060 2.042 1.00 0.00 H new ATOM 141 N ILE A 10 -4.506 -4.047 2.497 1.00 0.00 N ATOM 142 CA ILE A 10 -3.101 -4.390 2.577 1.00 0.00 C ATOM 143 C ILE A 10 -2.772 -5.369 1.481 1.00 0.00 C ATOM 144 O ILE A 10 -1.712 -5.299 0.859 1.00 0.00 O ATOM 145 CB ILE A 10 -2.714 -4.965 3.946 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.785 -3.875 5.045 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.283 -5.557 3.921 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.159 -3.669 5.683 1.00 0.00 C ATOM 0 H ILE A 10 -5.077 -4.565 3.165 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.522 -3.476 2.450 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.427 -5.758 4.173 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.074 -4.130 5.831 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.459 -2.928 4.614 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.037 -5.957 4.905 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.233 -6.356 3.182 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.570 -4.775 3.659 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.096 -2.885 6.438 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.876 -3.378 4.916 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.486 -4.598 6.151 1.00 0.00 H new ATOM 160 N GLN A 11 -3.706 -6.297 1.203 1.00 0.00 N ATOM 161 CA GLN A 11 -3.553 -7.297 0.169 1.00 0.00 C ATOM 162 C GLN A 11 -3.934 -6.749 -1.189 1.00 0.00 C ATOM 163 O GLN A 11 -4.062 -7.508 -2.147 1.00 0.00 O ATOM 164 CB GLN A 11 -4.393 -8.564 0.464 1.00 0.00 C ATOM 165 CG GLN A 11 -5.910 -8.311 0.512 1.00 0.00 C ATOM 166 CD GLN A 11 -6.646 -9.565 1.000 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.187 -9.582 2.112 1.00 0.00 O ATOM 168 NE2 GLN A 11 -6.663 -10.625 0.136 1.00 0.00 N ATOM 0 H GLN A 11 -4.592 -6.361 1.704 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.498 -7.573 0.160 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.184 -9.312 -0.300 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.075 -8.985 1.418 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.125 -7.474 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.270 -8.032 -0.478 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.199 -10.553 -0.769 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.140 -11.488 0.397 1.00 0.00 H new ATOM 177 N VAL A 12 -4.115 -5.409 -1.297 1.00 0.00 N ATOM 178 CA VAL A 12 -4.447 -4.709 -2.514 1.00 0.00 C ATOM 179 C VAL A 12 -3.321 -3.753 -2.815 1.00 0.00 C ATOM 180 O VAL A 12 -3.011 -3.494 -3.976 1.00 0.00 O ATOM 181 CB VAL A 12 -5.771 -3.958 -2.395 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.102 -3.195 -3.696 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.879 -4.983 -2.069 1.00 0.00 C ATOM 0 H VAL A 12 -4.025 -4.784 -0.496 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.570 -5.428 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.698 -3.216 -1.600 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.050 -2.671 -3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.312 -2.474 -3.906 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.177 -3.901 -4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.836 -4.468 -1.979 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.938 -5.722 -2.868 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.647 -5.483 -1.129 1.00 0.00 H new ATOM 193 N LYS A 13 -2.677 -3.197 -1.762 1.00 0.00 N ATOM 194 CA LYS A 13 -1.712 -2.123 -1.875 1.00 0.00 C ATOM 195 C LYS A 13 -0.365 -2.578 -2.261 1.00 0.00 C ATOM 196 O LYS A 13 0.446 -1.822 -2.790 1.00 0.00 O ATOM 197 CB LYS A 13 -1.629 -1.268 -0.594 1.00 0.00 C ATOM 198 CG LYS A 13 -0.973 -1.901 0.640 1.00 0.00 C ATOM 199 CD LYS A 13 0.521 -1.578 0.726 1.00 0.00 C ATOM 200 CE LYS A 13 1.273 -2.412 1.767 1.00 0.00 C ATOM 201 NZ LYS A 13 2.719 -2.091 1.753 1.00 0.00 N ATOM 0 H LYS A 13 -2.830 -3.501 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.091 -1.501 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.083 -0.355 -0.834 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.642 -0.972 -0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.473 -1.543 1.540 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.109 -2.982 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.975 -1.739 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.642 -0.521 0.964 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.863 -2.220 2.759 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.129 -3.473 1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.210 -2.668 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.111 -2.297 0.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.853 -1.083 1.971 1.00 0.00 H new ATOM 215 N VAL A 14 -0.123 -3.860 -2.008 1.00 0.00 N ATOM 216 CA VAL A 14 1.067 -4.565 -2.374 1.00 0.00 C ATOM 217 C VAL A 14 1.184 -4.672 -3.867 1.00 0.00 C ATOM 218 O VAL A 14 2.265 -4.619 -4.453 1.00 0.00 O ATOM 219 CB VAL A 14 0.997 -5.945 -1.741 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.226 -6.798 -2.162 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.314 -6.687 -1.981 1.00 0.00 C ATOM 0 H VAL A 14 -0.794 -4.451 -1.517 1.00 0.00 H new ATOM 0 HA VAL A 14 1.948 -4.029 -2.019 1.00 0.00 H new ATOM 0 HB VAL A 14 0.849 -5.784 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.187 -7.764 -1.658 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.144 -6.280 -1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.209 -6.951 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.262 -7.676 -1.526 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.484 -6.789 -3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.135 -6.125 -1.535 1.00 0.00 H new ATOM 231 N PHE A 15 -0.003 -4.787 -4.473 1.00 0.00 N ATOM 232 CA PHE A 15 -0.214 -4.937 -5.900 1.00 0.00 C ATOM 233 C PHE A 15 -0.152 -3.597 -6.573 1.00 0.00 C ATOM 234 O PHE A 15 0.179 -3.515 -7.756 1.00 0.00 O ATOM 235 CB PHE A 15 -1.563 -5.594 -6.287 1.00 0.00 C ATOM 236 CG PHE A 15 -1.544 -7.059 -5.950 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.744 -7.946 -6.691 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.336 -7.567 -4.909 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.729 -9.313 -6.390 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.315 -8.933 -4.597 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.508 -9.806 -5.338 1.00 0.00 C ATOM 0 H PHE A 15 -0.878 -4.776 -3.949 1.00 0.00 H new ATOM 0 HA PHE A 15 0.582 -5.603 -6.233 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.380 -5.103 -5.758 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.748 -5.461 -7.353 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.135 -7.569 -7.500 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.968 -6.899 -4.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.116 -9.987 -6.970 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.920 -9.312 -3.787 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.487 -10.859 -5.097 1.00 0.00 H new ATOM 251 N ASN A 16 -0.441 -2.509 -5.820 1.00 0.00 N ATOM 252 CA ASN A 16 -0.338 -1.149 -6.294 1.00 0.00 C ATOM 253 C ASN A 16 1.128 -0.806 -6.424 1.00 0.00 C ATOM 254 O ASN A 16 1.550 -0.272 -7.448 1.00 0.00 O ATOM 255 CB ASN A 16 -1.054 -0.150 -5.342 1.00 0.00 C ATOM 256 CG ASN A 16 -1.115 1.271 -5.926 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.474 2.190 -5.403 1.00 0.00 O ATOM 258 ND2 ASN A 16 -1.907 1.435 -7.028 1.00 0.00 N ATOM 0 H ASN A 16 -0.756 -2.576 -4.852 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.834 -1.067 -7.261 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.066 -0.503 -5.144 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.532 -0.125 -4.386 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.992 2.354 -7.463 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.413 0.639 -7.416 1.00 0.00 H new ATOM 265 N HIS A 17 1.939 -1.135 -5.385 1.00 0.00 N ATOM 266 CA HIS A 17 3.340 -0.886 -5.340 1.00 0.00 C ATOM 267 C HIS A 17 4.106 -1.794 -6.260 1.00 0.00 C ATOM 268 O HIS A 17 3.621 -2.848 -6.670 1.00 0.00 O ATOM 269 CB HIS A 17 3.948 -1.031 -3.928 1.00 0.00 C ATOM 270 CG HIS A 17 3.329 -0.117 -2.911 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.102 1.230 -3.100 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.935 -0.383 -1.638 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.579 1.703 -1.941 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.460 0.762 -1.025 1.00 0.00 N ATOM 0 H HIS A 17 1.590 -1.595 -4.544 1.00 0.00 H new ATOM 0 HA HIS A 17 3.436 0.151 -5.661 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.832 -2.063 -3.596 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.018 -0.831 -3.980 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.986 -1.355 -1.170 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.293 2.733 -1.786 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.098 0.857 -0.076 1.00 0.00 H new ATOM 282 N GLY A 18 5.348 -1.373 -6.584 1.00 0.00 N ATOM 283 CA GLY A 18 6.289 -2.139 -7.362 1.00 0.00 C ATOM 284 C GLY A 18 7.510 -2.383 -6.527 1.00 0.00 C ATOM 285 O GLY A 18 8.374 -3.168 -6.916 1.00 0.00 O ATOM 0 H GLY A 18 5.713 -0.466 -6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.845 -3.086 -7.669 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.554 -1.601 -8.272 1.00 0.00 H new ATOM 289 N GLU A 19 7.605 -1.713 -5.348 1.00 0.00 N ATOM 290 CA GLU A 19 8.712 -1.829 -4.426 1.00 0.00 C ATOM 291 C GLU A 19 8.286 -2.673 -3.262 1.00 0.00 C ATOM 292 O GLU A 19 8.574 -2.395 -2.099 1.00 0.00 O ATOM 293 CB GLU A 19 9.218 -0.442 -3.951 1.00 0.00 C ATOM 294 CG GLU A 19 8.113 0.482 -3.399 1.00 0.00 C ATOM 295 CD GLU A 19 8.727 1.812 -2.964 1.00 0.00 C ATOM 296 OE1 GLU A 19 9.562 1.800 -2.022 1.00 0.00 O ATOM 297 OE2 GLU A 19 8.365 2.859 -3.567 1.00 0.00 O ATOM 0 H GLU A 19 6.884 -1.067 -5.026 1.00 0.00 H new ATOM 0 HA GLU A 19 9.548 -2.304 -4.939 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.972 -0.589 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.710 0.058 -4.786 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.353 0.653 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.615 0.006 -2.554 1.00 0.00 H new ATOM 304 N HIS A 20 7.608 -3.775 -3.613 1.00 0.00 N ATOM 305 CA HIS A 20 7.122 -4.777 -2.708 1.00 0.00 C ATOM 306 C HIS A 20 6.868 -5.962 -3.583 1.00 0.00 C ATOM 307 O HIS A 20 6.441 -5.819 -4.728 1.00 0.00 O ATOM 308 CB HIS A 20 5.793 -4.412 -2.000 1.00 0.00 C ATOM 309 CG HIS A 20 5.971 -3.423 -0.881 1.00 0.00 C ATOM 310 ND1 HIS A 20 6.418 -3.764 0.378 1.00 0.00 N ATOM 311 CD2 HIS A 20 5.791 -2.075 -0.855 1.00 0.00 C ATOM 312 CE1 HIS A 20 6.477 -2.614 1.097 1.00 0.00 C ATOM 313 NE2 HIS A 20 6.106 -1.564 0.391 1.00 0.00 N ATOM 0 H HIS A 20 7.383 -3.984 -4.586 1.00 0.00 H new ATOM 0 HA HIS A 20 7.848 -4.926 -1.908 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.099 -4.001 -2.733 1.00 0.00 H new ATOM 0 HB3 HIS A 20 5.338 -5.320 -1.605 1.00 0.00 H new ATOM 0 HD2 HIS A 20 5.449 -1.485 -1.692 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.792 -2.565 2.129 1.00 0.00 H new ATOM 0 HE2 HIS A 20 6.061 -0.592 0.696 1.00 0.00 H new ATOM 321 N ILE A 21 7.131 -7.176 -3.046 1.00 0.00 N ATOM 322 CA ILE A 21 6.908 -8.417 -3.731 1.00 0.00 C ATOM 323 C ILE A 21 5.483 -8.826 -3.497 1.00 0.00 C ATOM 324 O ILE A 21 4.887 -8.512 -2.467 1.00 0.00 O ATOM 325 CB ILE A 21 7.855 -9.520 -3.284 1.00 0.00 C ATOM 326 CG1 ILE A 21 7.941 -9.651 -1.740 1.00 0.00 C ATOM 327 CG2 ILE A 21 9.223 -9.241 -3.942 1.00 0.00 C ATOM 328 CD1 ILE A 21 8.764 -10.856 -1.272 1.00 0.00 C ATOM 0 H ILE A 21 7.510 -7.295 -2.107 1.00 0.00 H new ATOM 0 HA ILE A 21 7.104 -8.265 -4.792 1.00 0.00 H new ATOM 0 HB ILE A 21 7.478 -10.490 -3.608 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.379 -8.741 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.933 -9.730 -1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.933 -10.013 -3.646 1.00 0.00 H new ATOM 0 HG22 ILE A 21 9.113 -9.246 -5.026 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.590 -8.267 -3.619 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.781 -10.884 -0.182 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.314 -11.773 -1.652 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.783 -10.769 -1.648 1.00 0.00 H new ATOM 340 N HIS A 22 4.908 -9.528 -4.495 1.00 0.00 N ATOM 341 CA HIS A 22 3.531 -9.954 -4.497 1.00 0.00 C ATOM 342 C HIS A 22 3.468 -11.329 -3.902 1.00 0.00 C ATOM 343 O HIS A 22 2.536 -11.663 -3.173 1.00 0.00 O ATOM 344 CB HIS A 22 2.951 -9.999 -5.928 1.00 0.00 C ATOM 345 CG HIS A 22 2.940 -8.652 -6.607 1.00 0.00 C ATOM 346 ND1 HIS A 22 2.629 -8.473 -7.938 1.00 0.00 N ATOM 347 CD2 HIS A 22 3.197 -7.405 -6.119 1.00 0.00 C ATOM 348 CE1 HIS A 22 2.719 -7.142 -8.186 1.00 0.00 C ATOM 349 NE2 HIS A 22 3.062 -6.454 -7.114 1.00 0.00 N ATOM 0 H HIS A 22 5.417 -9.811 -5.332 1.00 0.00 H new ATOM 0 HA HIS A 22 2.942 -9.242 -3.919 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.535 -10.697 -6.528 1.00 0.00 H new ATOM 0 HB3 HIS A 22 1.933 -10.387 -5.889 1.00 0.00 H new ATOM 0 HD2 HIS A 22 3.469 -7.190 -5.096 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.531 -6.696 -9.152 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.197 -5.446 -7.036 1.00 0.00 H new ATOM 357 N HIS A 23 4.502 -12.143 -4.203 1.00 0.00 N ATOM 358 CA HIS A 23 4.666 -13.483 -3.701 1.00 0.00 C ATOM 359 C HIS A 23 5.213 -13.469 -2.260 1.00 0.00 C ATOM 360 O HIS A 23 5.585 -12.376 -1.753 1.00 0.00 O ATOM 361 CB HIS A 23 5.628 -14.300 -4.600 1.00 0.00 C ATOM 362 CG HIS A 23 6.952 -13.623 -4.846 1.00 0.00 C ATOM 363 ND1 HIS A 23 7.992 -13.568 -3.940 1.00 0.00 N ATOM 364 CD2 HIS A 23 7.372 -12.916 -5.931 1.00 0.00 C ATOM 365 CE1 HIS A 23 8.979 -12.841 -4.521 1.00 0.00 C ATOM 366 NE2 HIS A 23 8.649 -12.424 -5.729 1.00 0.00 N ATOM 367 OXT HIS A 23 5.267 -14.571 -1.651 1.00 0.00 O ATOM 0 H HIS A 23 5.259 -11.856 -4.824 1.00 0.00 H new ATOM 0 HA HIS A 23 3.683 -13.953 -3.708 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.807 -15.270 -4.137 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.143 -14.488 -5.558 1.00 0.00 H new ATOM 0 HD2 HIS A 23 6.788 -12.761 -6.826 1.00 0.00 H new ATOM 0 HE1 HIS A 23 9.927 -12.628 -4.049 1.00 0.00 H new ATOM 0 HE2 HIS A 23 9.210 -11.864 -6.371 1.00 0.00 H new TER 375 HIS A 23