USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=4 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 Set 1.1: A 13 LYS NZ :NH3+ -108:sc= 0.414 (180deg=0) USER MOD Set 1.2: A 17 HIS : no HE2:sc= 0.162 K(o=0.58,f=-2.3) USER MOD Single : A 1 PHE N :NH3+ -168:sc=-0.00652 (180deg=-0.136) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.145 X(o=-0.15,f=0) USER MOD Single : A 11 GLN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 22 HIS : no HD1:sc= -0.314 X(o=-0.31,f=-0.1) USER MOD Single : A 23 HIS : no HD1:sc= -0.0113 X(o=-0.011,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -17.619 3.386 0.244 1.00 0.00 N ATOM 2 CA PHE A 1 -16.736 2.297 0.741 1.00 0.00 C ATOM 3 C PHE A 1 -16.865 1.076 -0.120 1.00 0.00 C ATOM 4 O PHE A 1 -15.862 0.458 -0.475 1.00 0.00 O ATOM 5 CB PHE A 1 -17.090 1.957 2.222 1.00 0.00 C ATOM 6 CG PHE A 1 -15.996 1.219 2.958 1.00 0.00 C ATOM 7 CD1 PHE A 1 -14.655 1.652 2.927 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.327 0.113 3.759 1.00 0.00 C ATOM 9 CE1 PHE A 1 -13.671 0.980 3.663 1.00 0.00 C ATOM 10 CE2 PHE A 1 -15.345 -0.561 4.493 1.00 0.00 C ATOM 11 CZ PHE A 1 -14.015 -0.131 4.441 1.00 0.00 C ATOM 0 H1 PHE A 1 -17.371 4.278 0.718 1.00 0.00 H new ATOM 0 H2 PHE A 1 -17.493 3.493 -0.783 1.00 0.00 H new ATOM 0 H3 PHE A 1 -18.611 3.149 0.448 1.00 0.00 H new ATOM 0 HA PHE A 1 -15.702 2.639 0.694 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -17.312 2.882 2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -17.997 1.353 2.239 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.384 2.510 2.330 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -17.353 -0.221 3.809 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -12.646 1.319 3.630 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -15.614 -1.413 5.100 1.00 0.00 H new ATOM 0 HZ PHE A 1 -13.255 -0.656 5.001 1.00 0.00 H new ATOM 23 N GLU A 2 -18.129 0.713 -0.453 1.00 0.00 N ATOM 24 CA GLU A 2 -18.545 -0.443 -1.206 1.00 0.00 C ATOM 25 C GLU A 2 -18.506 -1.720 -0.405 1.00 0.00 C ATOM 26 O GLU A 2 -18.930 -2.769 -0.887 1.00 0.00 O ATOM 27 CB GLU A 2 -17.854 -0.592 -2.579 1.00 0.00 C ATOM 28 CG GLU A 2 -18.891 -0.820 -3.685 1.00 0.00 C ATOM 29 CD GLU A 2 -18.209 -0.883 -5.048 1.00 0.00 C ATOM 30 OE1 GLU A 2 -17.395 -1.821 -5.260 1.00 0.00 O ATOM 31 OE2 GLU A 2 -18.493 0.004 -5.897 1.00 0.00 O ATOM 0 H GLU A 2 -18.927 1.281 -0.169 1.00 0.00 H new ATOM 0 HA GLU A 2 -19.593 -0.249 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -17.272 0.303 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -17.155 -1.428 -2.551 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -19.433 -1.747 -3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.625 -0.015 -3.675 1.00 0.00 H new ATOM 38 N ASP A 3 -18.010 -1.623 0.850 1.00 0.00 N ATOM 39 CA ASP A 3 -17.889 -2.671 1.833 1.00 0.00 C ATOM 40 C ASP A 3 -16.802 -3.629 1.460 1.00 0.00 C ATOM 41 O ASP A 3 -16.981 -4.524 0.634 1.00 0.00 O ATOM 42 CB ASP A 3 -19.179 -3.436 2.212 1.00 0.00 C ATOM 43 CG ASP A 3 -20.252 -2.450 2.676 1.00 0.00 C ATOM 44 OD1 ASP A 3 -20.012 -1.751 3.696 1.00 0.00 O ATOM 45 OD2 ASP A 3 -21.322 -2.382 2.013 1.00 0.00 O ATOM 0 H ASP A 3 -17.663 -0.733 1.208 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.635 -2.129 2.744 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -19.541 -4.004 1.355 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -18.967 -4.155 3.003 1.00 0.00 H new ATOM 50 N LEU A 4 -15.632 -3.433 2.095 1.00 0.00 N ATOM 51 CA LEU A 4 -14.490 -4.297 1.930 1.00 0.00 C ATOM 52 C LEU A 4 -13.781 -4.351 3.259 1.00 0.00 C ATOM 53 O LEU A 4 -14.006 -3.460 4.077 1.00 0.00 O ATOM 54 CB LEU A 4 -13.556 -3.923 0.746 1.00 0.00 C ATOM 55 CG LEU A 4 -12.651 -2.694 0.957 1.00 0.00 C ATOM 56 CD1 LEU A 4 -11.464 -2.714 -0.024 1.00 0.00 C ATOM 57 CD2 LEU A 4 -13.395 -1.347 0.883 1.00 0.00 C ATOM 0 H LEU A 4 -15.470 -2.659 2.739 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.835 -5.290 1.641 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.922 -4.782 0.525 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.173 -3.747 -0.135 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.279 -2.773 1.978 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.839 -1.837 0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.874 -3.616 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.838 -2.703 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.689 -0.532 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.858 -1.240 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.166 -1.314 1.653 1.00 0.00 H new ATOM 69 N PRO A 5 -12.948 -5.349 3.563 1.00 0.00 N ATOM 70 CA PRO A 5 -12.382 -5.516 4.888 1.00 0.00 C ATOM 71 C PRO A 5 -11.237 -4.573 5.112 1.00 0.00 C ATOM 72 O PRO A 5 -10.889 -3.788 4.230 1.00 0.00 O ATOM 73 CB PRO A 5 -11.882 -6.975 4.917 1.00 0.00 C ATOM 74 CG PRO A 5 -12.669 -7.656 3.800 1.00 0.00 C ATOM 75 CD PRO A 5 -12.720 -6.548 2.762 1.00 0.00 C ATOM 0 HA PRO A 5 -13.112 -5.304 5.669 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.808 -7.033 4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.072 -7.443 5.883 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.166 -8.548 3.426 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.663 -7.963 4.124 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.790 -6.483 2.196 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.521 -6.709 2.041 1.00 0.00 H new ATOM 83 N ASN A 6 -10.637 -4.691 6.309 1.00 0.00 N ATOM 84 CA ASN A 6 -9.533 -3.891 6.781 1.00 0.00 C ATOM 85 C ASN A 6 -8.270 -4.394 6.133 1.00 0.00 C ATOM 86 O ASN A 6 -7.430 -3.604 5.706 1.00 0.00 O ATOM 87 CB ASN A 6 -9.404 -3.960 8.328 1.00 0.00 C ATOM 88 CG ASN A 6 -8.353 -2.975 8.868 1.00 0.00 C ATOM 89 OD1 ASN A 6 -7.318 -3.393 9.402 1.00 0.00 O ATOM 90 ND2 ASN A 6 -8.640 -1.647 8.717 1.00 0.00 N ATOM 0 H ASN A 6 -10.936 -5.385 6.994 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.708 -2.849 6.515 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -10.371 -3.742 8.782 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.135 -4.974 8.624 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.984 -0.942 9.053 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.510 -1.361 8.268 1.00 0.00 H new ATOM 97 N PHE A 7 -8.138 -5.739 6.024 1.00 0.00 N ATOM 98 CA PHE A 7 -7.020 -6.404 5.398 1.00 0.00 C ATOM 99 C PHE A 7 -7.162 -6.342 3.891 1.00 0.00 C ATOM 100 O PHE A 7 -6.198 -6.580 3.168 1.00 0.00 O ATOM 101 CB PHE A 7 -6.913 -7.884 5.866 1.00 0.00 C ATOM 102 CG PHE A 7 -5.624 -8.536 5.419 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.382 -8.038 5.850 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.646 -9.626 4.530 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.187 -8.602 5.387 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.452 -10.193 4.067 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.223 -9.679 4.493 1.00 0.00 C ATOM 0 H PHE A 7 -8.837 -6.388 6.386 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.106 -5.890 5.696 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.980 -7.925 6.953 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.758 -8.449 5.473 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.349 -7.212 6.545 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.592 -10.029 4.201 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.238 -8.207 5.719 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.480 -11.027 3.381 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.302 -10.113 4.132 1.00 0.00 H new ATOM 117 N GLY A 8 -8.367 -5.976 3.385 1.00 0.00 N ATOM 118 CA GLY A 8 -8.637 -5.809 1.977 1.00 0.00 C ATOM 119 C GLY A 8 -8.142 -4.489 1.454 1.00 0.00 C ATOM 120 O GLY A 8 -8.292 -4.198 0.271 1.00 0.00 O ATOM 0 H GLY A 8 -9.178 -5.791 3.975 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.165 -6.618 1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.710 -5.887 1.803 1.00 0.00 H new ATOM 124 N HIS A 9 -7.525 -3.660 2.329 1.00 0.00 N ATOM 125 CA HIS A 9 -6.861 -2.437 1.953 1.00 0.00 C ATOM 126 C HIS A 9 -5.395 -2.737 1.817 1.00 0.00 C ATOM 127 O HIS A 9 -4.709 -2.185 0.958 1.00 0.00 O ATOM 128 CB HIS A 9 -7.013 -1.329 3.022 1.00 0.00 C ATOM 129 CG HIS A 9 -8.441 -1.051 3.402 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.472 -0.858 2.507 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.995 -0.915 4.637 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.588 -0.625 3.242 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.348 -0.649 4.539 1.00 0.00 N ATOM 0 H HIS A 9 -7.487 -3.847 3.331 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.310 -2.080 1.026 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.458 -1.618 3.914 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.560 -0.411 2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.452 -1.003 5.567 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.562 -0.441 2.814 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -11.012 -0.504 5.299 1.00 0.00 H new ATOM 141 N ILE A 10 -4.898 -3.632 2.702 1.00 0.00 N ATOM 142 CA ILE A 10 -3.503 -3.932 2.914 1.00 0.00 C ATOM 143 C ILE A 10 -2.952 -4.749 1.782 1.00 0.00 C ATOM 144 O ILE A 10 -1.893 -4.440 1.243 1.00 0.00 O ATOM 145 CB ILE A 10 -3.270 -4.613 4.251 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.853 -3.671 5.334 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.761 -4.910 4.447 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.387 -3.975 6.751 1.00 0.00 C ATOM 0 H ILE A 10 -5.508 -4.181 3.308 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.964 -2.985 2.939 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.767 -5.581 4.313 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.582 -2.644 5.088 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.941 -3.730 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.608 -5.398 5.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.412 -5.565 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.200 -3.976 4.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.843 -3.268 7.444 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.681 -4.989 7.021 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.302 -3.886 6.804 1.00 0.00 H new ATOM 160 N GLN A 11 -3.680 -5.821 1.411 1.00 0.00 N ATOM 161 CA GLN A 11 -3.230 -6.828 0.476 1.00 0.00 C ATOM 162 C GLN A 11 -3.286 -6.351 -0.953 1.00 0.00 C ATOM 163 O GLN A 11 -2.565 -6.869 -1.803 1.00 0.00 O ATOM 164 CB GLN A 11 -4.031 -8.149 0.608 1.00 0.00 C ATOM 165 CG GLN A 11 -5.512 -8.061 0.192 1.00 0.00 C ATOM 166 CD GLN A 11 -6.216 -9.378 0.542 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.271 -9.290 1.408 1.00 0.00 O flip ATOM 168 NE2 GLN A 11 -5.829 -10.445 0.050 1.00 0.00 N flip ATOM 0 H GLN A 11 -4.617 -5.999 1.771 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.189 -7.022 0.736 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.544 -8.913 0.001 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.980 -8.484 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.996 -7.229 0.703 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.590 -7.867 -0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.036 -10.453 -0.591 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.303 -11.317 0.286 1.00 0.00 H new ATOM 177 N VAL A 12 -4.138 -5.340 -1.242 1.00 0.00 N ATOM 178 CA VAL A 12 -4.386 -4.814 -2.567 1.00 0.00 C ATOM 179 C VAL A 12 -3.291 -3.846 -2.942 1.00 0.00 C ATOM 180 O VAL A 12 -2.998 -3.635 -4.118 1.00 0.00 O ATOM 181 CB VAL A 12 -5.757 -4.142 -2.628 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.014 -3.454 -3.987 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.824 -5.224 -2.357 1.00 0.00 C ATOM 0 H VAL A 12 -4.681 -4.865 -0.521 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.386 -5.635 -3.284 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.802 -3.354 -1.876 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.001 -2.992 -3.980 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.256 -2.689 -4.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.966 -4.195 -4.785 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.816 -4.774 -2.394 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.751 -6.005 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.659 -5.659 -1.371 1.00 0.00 H new ATOM 193 N LYS A 13 -2.647 -3.240 -1.929 1.00 0.00 N ATOM 194 CA LYS A 13 -1.706 -2.172 -2.055 1.00 0.00 C ATOM 195 C LYS A 13 -0.324 -2.688 -2.340 1.00 0.00 C ATOM 196 O LYS A 13 0.526 -1.998 -2.897 1.00 0.00 O ATOM 197 CB LYS A 13 -1.771 -1.459 -0.693 1.00 0.00 C ATOM 198 CG LYS A 13 -0.644 -0.493 -0.360 1.00 0.00 C ATOM 199 CD LYS A 13 -0.560 0.690 -1.332 1.00 0.00 C ATOM 200 CE LYS A 13 0.167 1.925 -0.780 1.00 0.00 C ATOM 201 NZ LYS A 13 1.569 1.622 -0.421 1.00 0.00 N ATOM 0 H LYS A 13 -2.794 -3.515 -0.958 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.938 -1.506 -2.886 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.712 -0.911 -0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.804 -2.221 0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.785 -0.115 0.652 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.303 -1.032 -0.370 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.052 0.362 -2.239 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.571 0.979 -1.619 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.146 2.722 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.361 2.295 0.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.668 1.611 0.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.832 0.691 -0.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.195 2.350 -0.821 1.00 0.00 H new ATOM 215 N VAL A 14 -0.107 -3.967 -2.016 1.00 0.00 N ATOM 216 CA VAL A 14 1.036 -4.770 -2.392 1.00 0.00 C ATOM 217 C VAL A 14 1.116 -4.861 -3.888 1.00 0.00 C ATOM 218 O VAL A 14 2.186 -4.838 -4.489 1.00 0.00 O ATOM 219 CB VAL A 14 0.882 -6.194 -1.871 1.00 0.00 C ATOM 220 CG1 VAL A 14 2.099 -7.056 -2.245 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.632 -6.135 -0.357 1.00 0.00 C ATOM 0 H VAL A 14 -0.773 -4.491 -1.449 1.00 0.00 H new ATOM 0 HA VAL A 14 1.927 -4.302 -1.972 1.00 0.00 H new ATOM 0 HB VAL A 14 0.026 -6.678 -2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.961 -8.066 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.200 -7.091 -3.330 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.000 -6.622 -1.811 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.519 -7.147 0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.476 -5.649 0.133 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.277 -5.567 -0.160 1.00 0.00 H new ATOM 231 N PHE A 15 -0.075 -4.956 -4.499 1.00 0.00 N ATOM 232 CA PHE A 15 -0.246 -5.139 -5.922 1.00 0.00 C ATOM 233 C PHE A 15 -0.243 -3.805 -6.622 1.00 0.00 C ATOM 234 O PHE A 15 -0.107 -3.746 -7.843 1.00 0.00 O ATOM 235 CB PHE A 15 -1.555 -5.888 -6.264 1.00 0.00 C ATOM 236 CG PHE A 15 -1.490 -7.303 -5.749 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.507 -8.195 -6.216 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.411 -7.755 -4.790 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.436 -9.503 -5.720 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.345 -9.061 -4.293 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.354 -9.936 -4.756 1.00 0.00 C ATOM 0 H PHE A 15 -0.959 -4.905 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 15 0.590 -5.747 -6.267 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.406 -5.370 -5.822 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.710 -5.892 -7.343 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.200 -7.868 -6.964 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.180 -7.086 -4.432 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.327 -10.177 -6.081 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.058 -9.394 -3.553 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.298 -10.943 -4.370 1.00 0.00 H new ATOM 251 N ASN A 16 -0.348 -2.697 -5.849 1.00 0.00 N ATOM 252 CA ASN A 16 -0.222 -1.346 -6.340 1.00 0.00 C ATOM 253 C ASN A 16 1.250 -1.018 -6.477 1.00 0.00 C ATOM 254 O ASN A 16 1.621 -0.222 -7.338 1.00 0.00 O ATOM 255 CB ASN A 16 -0.922 -0.327 -5.399 1.00 0.00 C ATOM 256 CG ASN A 16 -1.019 1.072 -6.030 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.680 1.250 -7.060 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.343 2.070 -5.386 1.00 0.00 N ATOM 0 H ASN A 16 -0.527 -2.743 -4.846 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.714 -1.274 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.923 -0.685 -5.158 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.371 -0.263 -4.461 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.368 3.022 -5.752 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.186 1.863 -4.539 1.00 0.00 H new ATOM 265 N HIS A 17 2.128 -1.650 -5.644 1.00 0.00 N ATOM 266 CA HIS A 17 3.556 -1.494 -5.668 1.00 0.00 C ATOM 267 C HIS A 17 4.167 -1.910 -6.985 1.00 0.00 C ATOM 268 O HIS A 17 3.545 -2.603 -7.791 1.00 0.00 O ATOM 269 CB HIS A 17 4.296 -2.297 -4.566 1.00 0.00 C ATOM 270 CG HIS A 17 3.880 -1.982 -3.158 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.166 -2.806 -2.091 1.00 0.00 N ATOM 272 CD2 HIS A 17 3.266 -0.890 -2.628 1.00 0.00 C ATOM 273 CE1 HIS A 17 3.702 -2.184 -0.979 1.00 0.00 C ATOM 274 NE2 HIS A 17 3.151 -1.019 -1.254 1.00 0.00 N ATOM 0 H HIS A 17 1.816 -2.300 -4.922 1.00 0.00 H new ATOM 0 HA HIS A 17 3.689 -0.426 -5.496 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.138 -3.360 -4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.366 -2.113 -4.662 1.00 0.00 H new ATOM 0 HD1 HIS A 17 4.636 -3.710 -2.130 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.917 -0.042 -3.198 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.776 -2.596 0.017 1.00 0.00 H new ATOM 282 N GLY A 18 5.437 -1.495 -7.204 1.00 0.00 N ATOM 283 CA GLY A 18 6.217 -1.836 -8.364 1.00 0.00 C ATOM 284 C GLY A 18 7.141 -2.927 -7.936 1.00 0.00 C ATOM 285 O GLY A 18 8.348 -2.725 -7.806 1.00 0.00 O ATOM 0 H GLY A 18 5.939 -0.898 -6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.576 -2.167 -9.181 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.775 -0.972 -8.726 1.00 0.00 H new ATOM 289 N GLU A 19 6.556 -4.122 -7.701 1.00 0.00 N ATOM 290 CA GLU A 19 7.226 -5.303 -7.216 1.00 0.00 C ATOM 291 C GLU A 19 7.608 -6.160 -8.396 1.00 0.00 C ATOM 292 O GLU A 19 7.181 -7.305 -8.541 1.00 0.00 O ATOM 293 CB GLU A 19 6.344 -6.091 -6.210 1.00 0.00 C ATOM 294 CG GLU A 19 4.882 -6.309 -6.663 1.00 0.00 C ATOM 295 CD GLU A 19 4.104 -7.171 -5.665 1.00 0.00 C ATOM 296 OE1 GLU A 19 4.663 -7.529 -4.596 1.00 0.00 O ATOM 297 OE2 GLU A 19 2.920 -7.482 -5.972 1.00 0.00 O ATOM 0 H GLU A 19 5.560 -4.275 -7.858 1.00 0.00 H new ATOM 0 HA GLU A 19 8.124 -5.007 -6.673 1.00 0.00 H new ATOM 0 HB2 GLU A 19 6.803 -7.063 -6.030 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.339 -5.560 -5.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.387 -5.344 -6.774 1.00 0.00 H new ATOM 0 HG3 GLU A 19 4.872 -6.787 -7.643 1.00 0.00 H new ATOM 304 N HIS A 20 8.471 -5.597 -9.269 1.00 0.00 N ATOM 305 CA HIS A 20 8.960 -6.249 -10.459 1.00 0.00 C ATOM 306 C HIS A 20 10.261 -6.919 -10.119 1.00 0.00 C ATOM 307 O HIS A 20 10.862 -6.650 -9.080 1.00 0.00 O ATOM 308 CB HIS A 20 9.200 -5.266 -11.630 1.00 0.00 C ATOM 309 CG HIS A 20 7.948 -4.553 -12.065 1.00 0.00 C ATOM 310 ND1 HIS A 20 7.396 -3.469 -11.415 1.00 0.00 N ATOM 311 CD2 HIS A 20 7.113 -4.821 -13.107 1.00 0.00 C ATOM 312 CE1 HIS A 20 6.267 -3.140 -12.090 1.00 0.00 C ATOM 313 NE2 HIS A 20 6.055 -3.931 -13.124 1.00 0.00 N ATOM 0 H HIS A 20 8.843 -4.655 -9.145 1.00 0.00 H new ATOM 0 HA HIS A 20 8.203 -6.961 -10.786 1.00 0.00 H new ATOM 0 HB2 HIS A 20 9.946 -4.529 -11.332 1.00 0.00 H new ATOM 0 HB3 HIS A 20 9.613 -5.813 -12.477 1.00 0.00 H new ATOM 0 HD2 HIS A 20 7.257 -5.618 -13.821 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.616 -2.324 -11.813 1.00 0.00 H new ATOM 0 HE2 HIS A 20 5.282 -3.894 -13.789 1.00 0.00 H new ATOM 321 N ILE A 21 10.716 -7.828 -11.012 1.00 0.00 N ATOM 322 CA ILE A 21 11.926 -8.584 -10.856 1.00 0.00 C ATOM 323 C ILE A 21 13.068 -7.804 -11.452 1.00 0.00 C ATOM 324 O ILE A 21 12.876 -6.755 -12.066 1.00 0.00 O ATOM 325 CB ILE A 21 11.822 -9.952 -11.519 1.00 0.00 C ATOM 326 CG1 ILE A 21 11.397 -9.859 -13.009 1.00 0.00 C ATOM 327 CG2 ILE A 21 10.853 -10.807 -10.673 1.00 0.00 C ATOM 328 CD1 ILE A 21 11.484 -11.194 -13.755 1.00 0.00 C ATOM 0 H ILE A 21 10.219 -8.043 -11.876 1.00 0.00 H new ATOM 0 HA ILE A 21 12.099 -8.750 -9.793 1.00 0.00 H new ATOM 0 HB ILE A 21 12.802 -10.428 -11.546 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.374 -9.487 -13.064 1.00 0.00 H new ATOM 0 HG13 ILE A 21 12.029 -9.128 -13.514 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.755 -11.796 -11.121 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.243 -10.904 -9.660 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.876 -10.325 -10.641 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.172 -11.053 -14.790 1.00 0.00 H new ATOM 0 HD12 ILE A 21 12.511 -11.558 -13.732 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.830 -11.922 -13.275 1.00 0.00 H new ATOM 340 N HIS A 22 14.302 -8.325 -11.265 1.00 0.00 N ATOM 341 CA HIS A 22 15.517 -7.757 -11.795 1.00 0.00 C ATOM 342 C HIS A 22 15.715 -8.246 -13.205 1.00 0.00 C ATOM 343 O HIS A 22 16.237 -7.515 -14.046 1.00 0.00 O ATOM 344 CB HIS A 22 16.750 -8.112 -10.925 1.00 0.00 C ATOM 345 CG HIS A 22 16.921 -9.582 -10.642 1.00 0.00 C ATOM 346 ND1 HIS A 22 17.656 -10.453 -11.420 1.00 0.00 N ATOM 347 CD2 HIS A 22 16.394 -10.339 -9.641 1.00 0.00 C ATOM 348 CE1 HIS A 22 17.536 -11.680 -10.854 1.00 0.00 C ATOM 349 NE2 HIS A 22 16.779 -11.660 -9.773 1.00 0.00 N ATOM 0 H HIS A 22 14.461 -9.175 -10.724 1.00 0.00 H new ATOM 0 HA HIS A 22 15.420 -6.671 -11.786 1.00 0.00 H new ATOM 0 HB2 HIS A 22 17.647 -7.746 -11.424 1.00 0.00 H new ATOM 0 HB3 HIS A 22 16.673 -7.580 -9.977 1.00 0.00 H new ATOM 0 HD2 HIS A 22 15.762 -9.960 -8.852 1.00 0.00 H new ATOM 0 HE1 HIS A 22 18.006 -12.571 -11.243 1.00 0.00 H new ATOM 0 HE2 HIS A 22 16.533 -12.445 -9.169 1.00 0.00 H new ATOM 357 N HIS A 23 15.272 -9.497 -13.474 1.00 0.00 N ATOM 358 CA HIS A 23 15.303 -10.153 -14.759 1.00 0.00 C ATOM 359 C HIS A 23 16.751 -10.361 -15.240 1.00 0.00 C ATOM 360 O HIS A 23 17.490 -11.114 -14.550 1.00 0.00 O ATOM 361 CB HIS A 23 14.416 -9.466 -15.832 1.00 0.00 C ATOM 362 CG HIS A 23 14.221 -10.291 -17.075 1.00 0.00 C ATOM 363 ND1 HIS A 23 13.568 -11.505 -17.103 1.00 0.00 N ATOM 364 CD2 HIS A 23 14.626 -10.059 -18.354 1.00 0.00 C ATOM 365 CE1 HIS A 23 13.610 -11.941 -18.387 1.00 0.00 C ATOM 366 NE2 HIS A 23 14.241 -11.098 -19.182 1.00 0.00 N ATOM 367 OXT HIS A 23 17.134 -9.777 -16.288 1.00 0.00 O ATOM 0 H HIS A 23 14.866 -10.088 -12.748 1.00 0.00 H new ATOM 0 HA HIS A 23 14.855 -11.136 -14.613 1.00 0.00 H new ATOM 0 HB2 HIS A 23 13.441 -9.244 -15.397 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.867 -8.512 -16.107 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.172 -9.185 -18.677 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.176 -12.872 -18.720 1.00 0.00 H new ATOM 0 HE2 HIS A 23 14.408 -11.192 -20.184 1.00 0.00 H new TER 375 HIS A 23