USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 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+ 174:sc= 0.0245 (180deg=0.0098) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.273 X(o=-0.27,f=-0.07) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000243) USER MOD Single : A 16 ASN : amide:sc=-0.00179 X(o=-0.0018,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0112 X(o=-0.011,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0201 K(o=-0.02,f=-0.59) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.559 -4.003 -3.871 1.00 0.00 N ATOM 2 CA PHE A 1 -14.614 -4.937 -4.351 1.00 0.00 C ATOM 3 C PHE A 1 -15.934 -4.238 -4.184 1.00 0.00 C ATOM 4 O PHE A 1 -16.158 -3.181 -4.772 1.00 0.00 O ATOM 5 CB PHE A 1 -14.579 -6.296 -3.579 1.00 0.00 C ATOM 6 CG PHE A 1 -13.273 -7.055 -3.702 1.00 0.00 C ATOM 7 CD1 PHE A 1 -12.495 -7.052 -4.878 1.00 0.00 C ATOM 8 CD2 PHE A 1 -12.821 -7.809 -2.603 1.00 0.00 C ATOM 9 CE1 PHE A 1 -11.284 -7.754 -4.935 1.00 0.00 C ATOM 10 CE2 PHE A 1 -11.612 -8.511 -2.659 1.00 0.00 C ATOM 11 CZ PHE A 1 -10.839 -8.480 -3.824 1.00 0.00 C ATOM 0 H1 PHE A 1 -12.639 -4.487 -3.875 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.517 -3.175 -4.498 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.783 -3.694 -2.904 1.00 0.00 H new ATOM 0 HA PHE A 1 -14.448 -5.189 -5.398 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.776 -6.105 -2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.388 -6.928 -3.945 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -12.836 -6.503 -5.743 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -13.416 -7.846 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -10.692 -7.735 -5.838 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -11.276 -9.077 -1.803 1.00 0.00 H new ATOM 0 HZ PHE A 1 -9.902 -9.015 -3.866 1.00 0.00 H new ATOM 23 N GLU A 2 -16.838 -4.809 -3.353 1.00 0.00 N ATOM 24 CA GLU A 2 -18.082 -4.193 -2.964 1.00 0.00 C ATOM 25 C GLU A 2 -17.772 -3.386 -1.736 1.00 0.00 C ATOM 26 O GLU A 2 -17.869 -2.161 -1.743 1.00 0.00 O ATOM 27 CB GLU A 2 -19.182 -5.232 -2.637 1.00 0.00 C ATOM 28 CG GLU A 2 -19.590 -6.063 -3.866 1.00 0.00 C ATOM 29 CD GLU A 2 -20.700 -7.040 -3.482 1.00 0.00 C ATOM 30 OE1 GLU A 2 -20.438 -7.926 -2.626 1.00 0.00 O ATOM 31 OE2 GLU A 2 -21.822 -6.916 -4.042 1.00 0.00 O ATOM 0 H GLU A 2 -16.699 -5.730 -2.938 1.00 0.00 H new ATOM 0 HA GLU A 2 -18.469 -3.587 -3.783 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -18.825 -5.900 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -20.058 -4.717 -2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.932 -5.405 -4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -18.728 -6.609 -4.250 1.00 0.00 H new ATOM 38 N ASP A 3 -17.351 -4.086 -0.660 1.00 0.00 N ATOM 39 CA ASP A 3 -16.863 -3.480 0.542 1.00 0.00 C ATOM 40 C ASP A 3 -15.978 -4.532 1.140 1.00 0.00 C ATOM 41 O ASP A 3 -16.438 -5.536 1.684 1.00 0.00 O ATOM 42 CB ASP A 3 -17.933 -2.970 1.555 1.00 0.00 C ATOM 43 CG ASP A 3 -19.027 -3.990 1.899 1.00 0.00 C ATOM 44 OD1 ASP A 3 -19.850 -4.315 1.002 1.00 0.00 O ATOM 45 OD2 ASP A 3 -19.059 -4.445 3.073 1.00 0.00 O ATOM 0 H ASP A 3 -17.351 -5.106 -0.628 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.353 -2.548 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.430 -2.673 2.475 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -18.404 -2.076 1.146 1.00 0.00 H new ATOM 50 N LEU A 4 -14.656 -4.315 1.001 1.00 0.00 N ATOM 51 CA LEU A 4 -13.624 -5.209 1.472 1.00 0.00 C ATOM 52 C LEU A 4 -13.181 -4.746 2.839 1.00 0.00 C ATOM 53 O LEU A 4 -13.463 -3.603 3.199 1.00 0.00 O ATOM 54 CB LEU A 4 -12.431 -5.373 0.487 1.00 0.00 C ATOM 55 CG LEU A 4 -12.032 -4.119 -0.320 1.00 0.00 C ATOM 56 CD1 LEU A 4 -11.427 -2.987 0.531 1.00 0.00 C ATOM 57 CD2 LEU A 4 -11.081 -4.495 -1.474 1.00 0.00 C ATOM 0 H LEU A 4 -14.284 -3.484 0.542 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.047 -6.212 1.538 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.562 -5.705 1.055 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.675 -6.169 -0.216 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.962 -3.721 -0.725 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.174 -2.144 -0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.152 -2.668 1.280 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -10.526 -3.347 1.028 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.812 -3.597 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.180 -4.954 -1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.578 -5.200 -2.141 1.00 0.00 H new ATOM 69 N PRO A 5 -12.525 -5.574 3.655 1.00 0.00 N ATOM 70 CA PRO A 5 -12.236 -5.237 5.040 1.00 0.00 C ATOM 71 C PRO A 5 -11.084 -4.286 5.169 1.00 0.00 C ATOM 72 O PRO A 5 -10.574 -3.770 4.175 1.00 0.00 O ATOM 73 CB PRO A 5 -11.888 -6.587 5.696 1.00 0.00 C ATOM 74 CG PRO A 5 -12.605 -7.606 4.814 1.00 0.00 C ATOM 75 CD PRO A 5 -12.365 -7.016 3.438 1.00 0.00 C ATOM 0 HA PRO A 5 -13.082 -4.733 5.508 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.812 -6.759 5.715 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.236 -6.634 6.728 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.184 -8.606 4.913 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.666 -7.682 5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.370 -7.258 3.065 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.080 -7.395 2.708 1.00 0.00 H new ATOM 83 N ASN A 6 -10.663 -4.100 6.432 1.00 0.00 N ATOM 84 CA ASN A 6 -9.552 -3.275 6.850 1.00 0.00 C ATOM 85 C ASN A 6 -8.258 -3.916 6.429 1.00 0.00 C ATOM 86 O ASN A 6 -7.329 -3.233 6.006 1.00 0.00 O ATOM 87 CB ASN A 6 -9.504 -3.082 8.386 1.00 0.00 C ATOM 88 CG ASN A 6 -10.785 -2.390 8.870 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.597 -2.996 9.580 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.955 -1.092 8.472 1.00 0.00 N ATOM 0 H ASN A 6 -11.125 -4.553 7.221 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.689 -2.302 6.378 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.395 -4.048 8.879 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.634 -2.485 8.658 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.785 -0.574 8.761 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.252 -0.642 7.886 1.00 0.00 H new ATOM 97 N PHE A 7 -8.199 -5.266 6.518 1.00 0.00 N ATOM 98 CA PHE A 7 -7.074 -6.078 6.114 1.00 0.00 C ATOM 99 C PHE A 7 -7.126 -6.324 4.630 1.00 0.00 C ATOM 100 O PHE A 7 -6.143 -6.764 4.034 1.00 0.00 O ATOM 101 CB PHE A 7 -7.070 -7.454 6.822 1.00 0.00 C ATOM 102 CG PHE A 7 -7.017 -7.251 8.313 1.00 0.00 C ATOM 103 CD1 PHE A 7 -5.826 -6.826 8.930 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.161 -7.449 9.107 1.00 0.00 C ATOM 105 CE1 PHE A 7 -5.780 -6.605 10.312 1.00 0.00 C ATOM 106 CE2 PHE A 7 -8.118 -7.226 10.488 1.00 0.00 C ATOM 107 CZ PHE A 7 -6.927 -6.805 11.092 1.00 0.00 C ATOM 0 H PHE A 7 -8.971 -5.819 6.889 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.172 -5.532 6.391 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.964 -8.016 6.552 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.213 -8.042 6.493 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.940 -6.669 8.333 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.081 -7.776 8.647 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.861 -6.280 10.777 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.003 -7.379 11.088 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.892 -6.635 12.158 1.00 0.00 H new ATOM 117 N GLY A 8 -8.282 -6.008 3.996 1.00 0.00 N ATOM 118 CA GLY A 8 -8.494 -6.150 2.580 1.00 0.00 C ATOM 119 C GLY A 8 -8.045 -4.933 1.822 1.00 0.00 C ATOM 120 O GLY A 8 -8.281 -4.837 0.621 1.00 0.00 O ATOM 0 H GLY A 8 -9.096 -5.641 4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.952 -7.024 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.552 -6.328 2.387 1.00 0.00 H new ATOM 124 N HIS A 9 -7.366 -3.979 2.501 1.00 0.00 N ATOM 125 CA HIS A 9 -6.766 -2.826 1.876 1.00 0.00 C ATOM 126 C HIS A 9 -5.336 -3.155 1.552 1.00 0.00 C ATOM 127 O HIS A 9 -4.790 -2.674 0.563 1.00 0.00 O ATOM 128 CB HIS A 9 -6.780 -1.577 2.788 1.00 0.00 C ATOM 129 CG HIS A 9 -8.165 -1.149 3.187 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.226 -1.032 2.314 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.648 -0.775 4.403 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.290 -0.608 3.043 1.00 0.00 C ATOM 133 NE2 HIS A 9 -9.987 -0.437 4.316 1.00 0.00 N ATOM 0 H HIS A 9 -7.230 -4.009 3.511 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.348 -2.593 0.984 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.198 -1.785 3.686 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.287 -0.753 2.272 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.066 -0.746 5.312 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.272 -0.431 2.629 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -10.602 -0.125 5.068 1.00 0.00 H new ATOM 141 N ILE A 10 -4.710 -4.002 2.403 1.00 0.00 N ATOM 142 CA ILE A 10 -3.312 -4.368 2.354 1.00 0.00 C ATOM 143 C ILE A 10 -3.084 -5.367 1.249 1.00 0.00 C ATOM 144 O ILE A 10 -2.038 -5.366 0.601 1.00 0.00 O ATOM 145 CB ILE A 10 -2.815 -4.895 3.702 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.844 -3.754 4.749 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.378 -5.463 3.595 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.105 -3.708 5.613 1.00 0.00 C ATOM 0 H ILE A 10 -5.205 -4.458 3.169 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.729 -3.472 2.138 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.477 -5.704 4.012 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.977 -3.857 5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.741 -2.801 4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.058 -5.828 4.571 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.364 -6.284 2.878 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.700 -4.677 3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.035 -2.878 6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.978 -3.571 4.975 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.202 -4.643 6.165 1.00 0.00 H new ATOM 160 N GLN A 11 -4.090 -6.229 0.987 1.00 0.00 N ATOM 161 CA GLN A 11 -4.008 -7.265 -0.021 1.00 0.00 C ATOM 162 C GLN A 11 -4.059 -6.707 -1.426 1.00 0.00 C ATOM 163 O GLN A 11 -3.699 -7.404 -2.371 1.00 0.00 O ATOM 164 CB GLN A 11 -5.117 -8.339 0.130 1.00 0.00 C ATOM 165 CG GLN A 11 -6.532 -7.854 -0.237 1.00 0.00 C ATOM 166 CD GLN A 11 -7.585 -8.918 0.095 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.269 -10.020 0.558 1.00 0.00 O ATOM 168 NE2 GLN A 11 -8.881 -8.556 -0.158 1.00 0.00 N ATOM 0 H GLN A 11 -4.981 -6.211 1.482 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.039 -7.737 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.865 -9.193 -0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -5.124 -8.693 1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.756 -6.935 0.304 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.574 -7.616 -1.300 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.087 -7.633 -0.541 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.640 -9.209 0.036 1.00 0.00 H new ATOM 177 N VAL A 12 -4.506 -5.435 -1.589 1.00 0.00 N ATOM 178 CA VAL A 12 -4.647 -4.784 -2.871 1.00 0.00 C ATOM 179 C VAL A 12 -3.446 -3.907 -3.102 1.00 0.00 C ATOM 180 O VAL A 12 -2.966 -3.781 -4.226 1.00 0.00 O ATOM 181 CB VAL A 12 -5.920 -3.948 -2.969 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.049 -3.326 -4.379 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.132 -4.853 -2.660 1.00 0.00 C ATOM 0 H VAL A 12 -4.777 -4.842 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.717 -5.559 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.882 -3.132 -2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.962 -2.733 -4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.188 -2.686 -4.575 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.088 -4.120 -5.125 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.049 -4.268 -2.726 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.169 -5.670 -3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.034 -5.261 -1.654 1.00 0.00 H new ATOM 193 N LYS A 13 -2.937 -3.266 -2.029 1.00 0.00 N ATOM 194 CA LYS A 13 -1.954 -2.204 -2.114 1.00 0.00 C ATOM 195 C LYS A 13 -0.583 -2.662 -2.388 1.00 0.00 C ATOM 196 O LYS A 13 0.261 -1.896 -2.845 1.00 0.00 O ATOM 197 CB LYS A 13 -1.948 -1.310 -0.864 1.00 0.00 C ATOM 198 CG LYS A 13 -1.304 -1.876 0.410 1.00 0.00 C ATOM 199 CD LYS A 13 0.156 -1.429 0.559 1.00 0.00 C ATOM 200 CE LYS A 13 0.929 -2.177 1.651 1.00 0.00 C ATOM 201 NZ LYS A 13 0.330 -1.948 2.986 1.00 0.00 N ATOM 0 H LYS A 13 -3.212 -3.487 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.278 -1.622 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.435 -0.382 -1.117 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.981 -1.050 -0.632 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.874 -1.551 1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.350 -2.965 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.667 -1.568 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.178 -0.362 0.779 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.934 -3.244 1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.968 -1.848 1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.885 -2.453 3.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.333 -0.930 3.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.648 -2.300 2.993 1.00 0.00 H new ATOM 215 N VAL A 14 -0.357 -3.947 -2.123 1.00 0.00 N ATOM 216 CA VAL A 14 0.876 -4.646 -2.349 1.00 0.00 C ATOM 217 C VAL A 14 1.235 -4.658 -3.808 1.00 0.00 C ATOM 218 O VAL A 14 2.393 -4.598 -4.213 1.00 0.00 O ATOM 219 CB VAL A 14 0.722 -6.070 -1.839 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.402 -6.888 -2.520 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.073 -6.791 -1.913 1.00 0.00 C ATOM 0 H VAL A 14 -1.078 -4.548 -1.723 1.00 0.00 H new ATOM 0 HA VAL A 14 1.679 -4.137 -1.817 1.00 0.00 H new ATOM 0 HB VAL A 14 0.399 -5.992 -0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.435 -7.889 -2.090 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.360 -6.393 -2.360 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.204 -6.958 -3.590 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.961 -7.812 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.418 -6.812 -2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.801 -6.263 -1.298 1.00 0.00 H new ATOM 231 N PHE A 15 0.161 -4.712 -4.601 1.00 0.00 N ATOM 232 CA PHE A 15 0.167 -4.808 -6.044 1.00 0.00 C ATOM 233 C PHE A 15 0.479 -3.476 -6.668 1.00 0.00 C ATOM 234 O PHE A 15 1.060 -3.424 -7.751 1.00 0.00 O ATOM 235 CB PHE A 15 -1.172 -5.322 -6.632 1.00 0.00 C ATOM 236 CG PHE A 15 -1.403 -6.760 -6.243 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.471 -7.754 -6.595 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.565 -7.140 -5.550 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.684 -9.093 -6.246 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.789 -8.481 -5.212 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.845 -9.457 -5.555 1.00 0.00 C ATOM 0 H PHE A 15 -0.785 -4.688 -4.220 1.00 0.00 H new ATOM 0 HA PHE A 15 0.942 -5.536 -6.283 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.995 -4.705 -6.271 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.158 -5.231 -7.718 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.420 -7.480 -7.141 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.293 -6.391 -5.275 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.046 -9.844 -6.510 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.690 -8.762 -4.687 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.013 -10.490 -5.286 1.00 0.00 H new ATOM 251 N ASN A 16 0.121 -2.368 -5.980 1.00 0.00 N ATOM 252 CA ASN A 16 0.409 -1.023 -6.414 1.00 0.00 C ATOM 253 C ASN A 16 1.843 -0.699 -6.063 1.00 0.00 C ATOM 254 O ASN A 16 2.571 -0.117 -6.867 1.00 0.00 O ATOM 255 CB ASN A 16 -0.551 -0.002 -5.741 1.00 0.00 C ATOM 256 CG ASN A 16 -0.396 1.415 -6.318 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.011 2.341 -5.605 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.729 1.568 -7.635 1.00 0.00 N ATOM 0 H ASN A 16 -0.384 -2.407 -5.095 1.00 0.00 H new ATOM 0 HA ASN A 16 0.262 -0.954 -7.492 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.581 -0.334 -5.872 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.358 0.022 -4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.647 2.483 -8.079 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.059 0.767 -8.174 1.00 0.00 H new ATOM 265 N HIS A 17 2.271 -1.081 -4.835 1.00 0.00 N ATOM 266 CA HIS A 17 3.542 -0.811 -4.242 1.00 0.00 C ATOM 267 C HIS A 17 4.683 -1.401 -5.020 1.00 0.00 C ATOM 268 O HIS A 17 5.648 -0.718 -5.357 1.00 0.00 O ATOM 269 CB HIS A 17 3.595 -1.339 -2.787 1.00 0.00 C ATOM 270 CG HIS A 17 4.791 -0.859 -2.019 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.356 -1.511 -0.944 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.489 0.300 -2.158 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.367 -0.722 -0.499 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.485 0.387 -1.204 1.00 0.00 N ATOM 0 H HIS A 17 1.671 -1.623 -4.213 1.00 0.00 H new ATOM 0 HA HIS A 17 3.655 0.273 -4.249 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.690 -1.031 -2.264 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.598 -2.429 -2.804 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.292 1.049 -2.910 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.003 -0.973 0.337 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.160 1.140 -1.074 1.00 0.00 H new ATOM 282 N GLY A 18 4.568 -2.710 -5.312 1.00 0.00 N ATOM 283 CA GLY A 18 5.606 -3.504 -5.915 1.00 0.00 C ATOM 284 C GLY A 18 5.571 -3.412 -7.410 1.00 0.00 C ATOM 285 O GLY A 18 6.623 -3.468 -8.045 1.00 0.00 O ATOM 0 H GLY A 18 3.718 -3.241 -5.122 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.578 -3.170 -5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.492 -4.545 -5.611 1.00 0.00 H new ATOM 289 N GLU A 19 4.348 -3.298 -7.994 1.00 0.00 N ATOM 290 CA GLU A 19 4.078 -3.354 -9.417 1.00 0.00 C ATOM 291 C GLU A 19 4.388 -4.730 -9.932 1.00 0.00 C ATOM 292 O GLU A 19 5.459 -4.988 -10.483 1.00 0.00 O ATOM 293 CB GLU A 19 4.748 -2.261 -10.293 1.00 0.00 C ATOM 294 CG GLU A 19 4.206 -0.843 -10.034 1.00 0.00 C ATOM 295 CD GLU A 19 2.767 -0.729 -10.539 1.00 0.00 C ATOM 296 OE1 GLU A 19 2.562 -0.877 -11.774 1.00 0.00 O ATOM 297 OE2 GLU A 19 1.854 -0.490 -9.705 1.00 0.00 O ATOM 0 H GLU A 19 3.501 -3.159 -7.443 1.00 0.00 H new ATOM 0 HA GLU A 19 3.016 -3.130 -9.513 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.822 -2.269 -10.110 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.602 -2.510 -11.344 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.244 -0.620 -8.968 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.835 -0.108 -10.536 1.00 0.00 H new ATOM 304 N HIS A 20 3.424 -5.653 -9.726 1.00 0.00 N ATOM 305 CA HIS A 20 3.564 -7.051 -10.034 1.00 0.00 C ATOM 306 C HIS A 20 3.083 -7.237 -11.443 1.00 0.00 C ATOM 307 O HIS A 20 1.974 -6.830 -11.788 1.00 0.00 O ATOM 308 CB HIS A 20 2.731 -7.947 -9.088 1.00 0.00 C ATOM 309 CG HIS A 20 3.207 -7.920 -7.654 1.00 0.00 C ATOM 310 ND1 HIS A 20 3.229 -6.800 -6.849 1.00 0.00 N ATOM 311 CD2 HIS A 20 3.676 -8.936 -6.878 1.00 0.00 C ATOM 312 CE1 HIS A 20 3.704 -7.190 -5.641 1.00 0.00 C ATOM 313 NE2 HIS A 20 3.988 -8.478 -5.610 1.00 0.00 N ATOM 0 H HIS A 20 2.514 -5.418 -9.331 1.00 0.00 H new ATOM 0 HA HIS A 20 4.607 -7.344 -9.911 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.689 -7.628 -9.122 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.762 -8.974 -9.453 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.789 -9.958 -7.207 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.835 -6.524 -4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.356 -9.017 -4.826 1.00 0.00 H new ATOM 321 N ILE A 21 3.949 -7.829 -12.299 1.00 0.00 N ATOM 322 CA ILE A 21 3.764 -7.932 -13.710 1.00 0.00 C ATOM 323 C ILE A 21 2.976 -9.188 -13.972 1.00 0.00 C ATOM 324 O ILE A 21 1.752 -9.144 -14.098 1.00 0.00 O ATOM 325 CB ILE A 21 5.127 -7.913 -14.390 1.00 0.00 C ATOM 326 CG1 ILE A 21 5.984 -6.691 -13.951 1.00 0.00 C ATOM 327 CG2 ILE A 21 4.924 -7.952 -15.910 1.00 0.00 C ATOM 328 CD1 ILE A 21 5.361 -5.314 -14.219 1.00 0.00 C ATOM 0 H ILE A 21 4.820 -8.255 -11.983 1.00 0.00 H new ATOM 0 HA ILE A 21 3.203 -7.093 -14.122 1.00 0.00 H new ATOM 0 HB ILE A 21 5.689 -8.795 -14.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.187 -6.777 -12.883 1.00 0.00 H new ATOM 0 HG13 ILE A 21 6.945 -6.741 -14.463 1.00 0.00 H new ATOM 0 HG21 ILE A 21 5.894 -7.939 -16.407 1.00 0.00 H new ATOM 0 HG22 ILE A 21 4.389 -8.862 -16.182 1.00 0.00 H new ATOM 0 HG23 ILE A 21 4.345 -7.083 -16.222 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.040 -4.534 -13.875 1.00 0.00 H new ATOM 0 HD12 ILE A 21 5.185 -5.196 -15.288 1.00 0.00 H new ATOM 0 HD13 ILE A 21 4.415 -5.232 -13.684 1.00 0.00 H new ATOM 340 N HIS A 22 3.674 -10.341 -14.038 1.00 0.00 N ATOM 341 CA HIS A 22 3.086 -11.641 -14.243 1.00 0.00 C ATOM 342 C HIS A 22 2.800 -12.202 -12.888 1.00 0.00 C ATOM 343 O HIS A 22 1.662 -12.525 -12.551 1.00 0.00 O ATOM 344 CB HIS A 22 4.017 -12.625 -14.996 1.00 0.00 C ATOM 345 CG HIS A 22 4.358 -12.170 -16.388 1.00 0.00 C ATOM 346 ND1 HIS A 22 5.439 -11.375 -16.706 1.00 0.00 N ATOM 347 CD2 HIS A 22 3.713 -12.404 -17.563 1.00 0.00 C ATOM 348 CE1 HIS A 22 5.393 -11.170 -18.046 1.00 0.00 C ATOM 349 NE2 HIS A 22 4.364 -11.774 -18.609 1.00 0.00 N ATOM 0 H HIS A 22 4.689 -10.372 -13.945 1.00 0.00 H new ATOM 0 HA HIS A 22 2.194 -11.523 -14.858 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.938 -12.752 -14.426 1.00 0.00 H new ATOM 0 HB3 HIS A 22 3.537 -13.602 -15.047 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.817 -12.999 -17.665 1.00 0.00 H new ATOM 0 HE1 HIS A 22 6.116 -10.580 -18.590 1.00 0.00 H new ATOM 0 HE2 HIS A 22 4.106 -11.776 -19.596 1.00 0.00 H new ATOM 357 N HIS A 23 3.875 -12.310 -12.085 1.00 0.00 N ATOM 358 CA HIS A 23 3.851 -12.858 -10.756 1.00 0.00 C ATOM 359 C HIS A 23 3.782 -11.689 -9.768 1.00 0.00 C ATOM 360 O HIS A 23 4.719 -10.846 -9.774 1.00 0.00 O ATOM 361 CB HIS A 23 5.108 -13.701 -10.452 1.00 0.00 C ATOM 362 CG HIS A 23 5.249 -14.851 -11.410 1.00 0.00 C ATOM 363 ND1 HIS A 23 4.366 -15.907 -11.487 1.00 0.00 N ATOM 364 CD2 HIS A 23 6.170 -15.066 -12.389 1.00 0.00 C ATOM 365 CE1 HIS A 23 4.797 -16.704 -12.497 1.00 0.00 C ATOM 366 NE2 HIS A 23 5.888 -16.234 -13.074 1.00 0.00 N ATOM 367 OXT HIS A 23 2.787 -11.627 -8.998 1.00 0.00 O ATOM 0 H HIS A 23 4.804 -12.002 -12.372 1.00 0.00 H new ATOM 0 HA HIS A 23 2.987 -13.516 -10.665 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.994 -13.068 -10.510 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.054 -14.081 -9.432 1.00 0.00 H new ATOM 0 HD2 HIS A 23 7.005 -14.415 -12.601 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.304 -17.618 -12.795 1.00 0.00 H new ATOM 0 HE2 HIS A 23 6.407 -16.642 -13.852 1.00 0.00 H new TER 375 HIS A 23