USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 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+ -129:sc= 0.217 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 9 HIS : no HE2:sc= -0.0808 X(o=-0.081,f=-0.12) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 177:sc=-0.00861 (180deg=-0.0416) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc=-0.00449 X(o=-0.0045,f=-0.0045) USER MOD Single : A 20 HIS : no HD1:sc= -0.726 X(o=-0.73,f=-0.74) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.885 6.157 3.612 1.00 0.00 N ATOM 2 CA PHE A 1 -15.755 5.071 3.082 1.00 0.00 C ATOM 3 C PHE A 1 -16.872 4.727 4.033 1.00 0.00 C ATOM 4 O PHE A 1 -16.973 5.280 5.129 1.00 0.00 O ATOM 5 CB PHE A 1 -14.927 3.816 2.653 1.00 0.00 C ATOM 6 CG PHE A 1 -14.069 3.209 3.746 1.00 0.00 C ATOM 7 CD1 PHE A 1 -14.618 2.330 4.695 1.00 0.00 C ATOM 8 CD2 PHE A 1 -12.690 3.488 3.805 1.00 0.00 C ATOM 9 CE1 PHE A 1 -13.815 1.746 5.681 1.00 0.00 C ATOM 10 CE2 PHE A 1 -11.883 2.902 4.787 1.00 0.00 C ATOM 11 CZ PHE A 1 -12.445 2.028 5.726 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.780 6.900 2.892 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.317 6.562 4.467 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.950 5.769 3.848 1.00 0.00 H new ATOM 0 HA PHE A 1 -16.228 5.454 2.178 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -15.615 3.054 2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.283 4.092 1.818 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.673 2.102 4.663 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -12.250 4.162 3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -14.253 1.077 6.408 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -10.827 3.124 4.821 1.00 0.00 H new ATOM 0 HZ PHE A 1 -11.823 1.573 6.483 1.00 0.00 H new ATOM 23 N GLU A 2 -17.759 3.798 3.604 1.00 0.00 N ATOM 24 CA GLU A 2 -18.914 3.369 4.357 1.00 0.00 C ATOM 25 C GLU A 2 -18.472 2.316 5.336 1.00 0.00 C ATOM 26 O GLU A 2 -18.229 2.617 6.504 1.00 0.00 O ATOM 27 CB GLU A 2 -20.036 2.812 3.447 1.00 0.00 C ATOM 28 CG GLU A 2 -20.626 3.886 2.515 1.00 0.00 C ATOM 29 CD GLU A 2 -21.755 3.282 1.681 1.00 0.00 C ATOM 30 OE1 GLU A 2 -21.469 2.349 0.884 1.00 0.00 O ATOM 31 OE2 GLU A 2 -22.917 3.747 1.829 1.00 0.00 O ATOM 0 H GLU A 2 -17.671 3.329 2.703 1.00 0.00 H new ATOM 0 HA GLU A 2 -19.332 4.232 4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -19.640 1.993 2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -20.831 2.398 4.067 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -21.003 4.723 3.102 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -19.848 4.280 1.861 1.00 0.00 H new ATOM 38 N ASP A 3 -18.338 1.054 4.867 1.00 0.00 N ATOM 39 CA ASP A 3 -17.839 -0.022 5.674 1.00 0.00 C ATOM 40 C ASP A 3 -17.196 -0.985 4.721 1.00 0.00 C ATOM 41 O ASP A 3 -17.851 -1.769 4.036 1.00 0.00 O ATOM 42 CB ASP A 3 -18.865 -0.730 6.607 1.00 0.00 C ATOM 43 CG ASP A 3 -20.157 -1.180 5.910 1.00 0.00 C ATOM 44 OD1 ASP A 3 -20.950 -0.298 5.487 1.00 0.00 O ATOM 45 OD2 ASP A 3 -20.369 -2.418 5.807 1.00 0.00 O ATOM 0 H ASP A 3 -18.580 0.780 3.915 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.140 0.397 6.398 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.387 -1.601 7.056 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -19.124 -0.053 7.421 1.00 0.00 H new ATOM 50 N LEU A 4 -15.856 -0.898 4.671 1.00 0.00 N ATOM 51 CA LEU A 4 -14.987 -1.742 3.893 1.00 0.00 C ATOM 52 C LEU A 4 -14.018 -2.323 4.887 1.00 0.00 C ATOM 53 O LEU A 4 -13.905 -1.777 5.984 1.00 0.00 O ATOM 54 CB LEU A 4 -14.196 -0.946 2.823 1.00 0.00 C ATOM 55 CG LEU A 4 -15.070 -0.210 1.779 1.00 0.00 C ATOM 56 CD1 LEU A 4 -14.186 0.632 0.837 1.00 0.00 C ATOM 57 CD2 LEU A 4 -15.976 -1.164 0.976 1.00 0.00 C ATOM 0 H LEU A 4 -15.342 -0.197 5.205 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.566 -2.493 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.566 -0.214 3.328 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.531 -1.632 2.299 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.735 0.453 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.815 1.144 0.108 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.632 1.369 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.485 -0.020 0.316 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -16.565 -0.590 0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.360 -1.887 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.645 -1.690 1.657 1.00 0.00 H new ATOM 69 N PRO A 5 -13.312 -3.420 4.608 1.00 0.00 N ATOM 70 CA PRO A 5 -12.503 -4.105 5.597 1.00 0.00 C ATOM 71 C PRO A 5 -11.197 -3.386 5.783 1.00 0.00 C ATOM 72 O PRO A 5 -10.924 -2.403 5.096 1.00 0.00 O ATOM 73 CB PRO A 5 -12.270 -5.510 5.006 1.00 0.00 C ATOM 74 CG PRO A 5 -13.322 -5.637 3.902 1.00 0.00 C ATOM 75 CD PRO A 5 -13.389 -4.211 3.385 1.00 0.00 C ATOM 0 HA PRO A 5 -12.983 -4.146 6.575 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.261 -5.611 4.607 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.392 -6.285 5.763 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.020 -6.341 3.127 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.282 -5.980 4.287 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.566 -3.988 2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.313 -4.022 2.838 1.00 0.00 H new ATOM 83 N ASN A 6 -10.390 -3.895 6.728 1.00 0.00 N ATOM 84 CA ASN A 6 -9.137 -3.312 7.139 1.00 0.00 C ATOM 85 C ASN A 6 -8.049 -3.962 6.340 1.00 0.00 C ATOM 86 O ASN A 6 -7.294 -3.285 5.646 1.00 0.00 O ATOM 87 CB ASN A 6 -8.846 -3.528 8.645 1.00 0.00 C ATOM 88 CG ASN A 6 -9.901 -2.775 9.468 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.965 -1.541 9.422 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.741 -3.542 10.227 1.00 0.00 N ATOM 0 H ASN A 6 -10.614 -4.752 7.233 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.187 -2.236 6.970 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.869 -4.591 8.885 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.847 -3.167 8.892 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.465 -3.099 10.792 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.644 -4.557 10.228 1.00 0.00 H new ATOM 97 N PHE A 7 -7.969 -5.314 6.412 1.00 0.00 N ATOM 98 CA PHE A 7 -6.955 -6.109 5.760 1.00 0.00 C ATOM 99 C PHE A 7 -7.310 -6.322 4.303 1.00 0.00 C ATOM 100 O PHE A 7 -6.475 -6.775 3.523 1.00 0.00 O ATOM 101 CB PHE A 7 -6.778 -7.480 6.472 1.00 0.00 C ATOM 102 CG PHE A 7 -5.530 -8.203 6.017 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.258 -7.677 6.304 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.622 -9.387 5.263 1.00 0.00 C ATOM 105 CE1 PHE A 7 -3.102 -8.314 5.838 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.466 -10.024 4.793 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.206 -9.486 5.079 1.00 0.00 C ATOM 0 H PHE A 7 -8.635 -5.874 6.944 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.011 -5.568 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.733 -7.325 7.550 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.650 -8.105 6.276 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.172 -6.773 6.889 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.592 -9.809 5.045 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.130 -7.901 6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.547 -10.930 4.210 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.314 -9.975 4.714 1.00 0.00 H new ATOM 117 N GLY A 8 -8.550 -5.956 3.893 1.00 0.00 N ATOM 118 CA GLY A 8 -9.012 -6.063 2.528 1.00 0.00 C ATOM 119 C GLY A 8 -8.539 -4.911 1.680 1.00 0.00 C ATOM 120 O GLY A 8 -8.892 -4.825 0.505 1.00 0.00 O ATOM 0 H GLY A 8 -9.251 -5.575 4.528 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.657 -7.000 2.098 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.101 -6.099 2.516 1.00 0.00 H new ATOM 124 N HIS A 9 -7.721 -4.007 2.266 1.00 0.00 N ATOM 125 CA HIS A 9 -7.074 -2.911 1.589 1.00 0.00 C ATOM 126 C HIS A 9 -5.607 -3.222 1.511 1.00 0.00 C ATOM 127 O HIS A 9 -4.933 -2.827 0.564 1.00 0.00 O ATOM 128 CB HIS A 9 -7.236 -1.584 2.364 1.00 0.00 C ATOM 129 CG HIS A 9 -8.669 -1.129 2.448 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.144 -0.245 3.393 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.724 -1.397 1.630 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.452 -0.033 3.108 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.848 -0.709 2.047 1.00 0.00 N ATOM 0 H HIS A 9 -7.499 -4.041 3.261 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.527 -2.795 0.605 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.839 -1.706 3.372 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.642 -0.810 1.879 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -8.613 0.170 4.159 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.688 -2.055 0.775 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.096 0.615 3.684 1.00 0.00 H new ATOM 141 N ILE A 10 -5.089 -3.943 2.531 1.00 0.00 N ATOM 142 CA ILE A 10 -3.686 -4.226 2.741 1.00 0.00 C ATOM 143 C ILE A 10 -3.218 -5.306 1.802 1.00 0.00 C ATOM 144 O ILE A 10 -2.080 -5.296 1.335 1.00 0.00 O ATOM 145 CB ILE A 10 -3.415 -4.577 4.191 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.781 -3.315 5.010 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.948 -5.033 4.397 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.318 -3.355 6.459 1.00 0.00 C ATOM 0 H ILE A 10 -5.681 -4.354 3.253 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.112 -3.327 2.517 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.014 -5.425 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.345 -2.442 4.525 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.863 -3.184 4.990 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.787 -5.277 5.447 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.751 -5.914 3.785 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.273 -4.229 4.104 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.614 -2.434 6.961 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.775 -4.207 6.964 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.233 -3.453 6.492 1.00 0.00 H new ATOM 160 N GLN A 11 -4.110 -6.262 1.484 1.00 0.00 N ATOM 161 CA GLN A 11 -3.814 -7.367 0.601 1.00 0.00 C ATOM 162 C GLN A 11 -3.835 -6.940 -0.846 1.00 0.00 C ATOM 163 O GLN A 11 -3.304 -7.640 -1.707 1.00 0.00 O ATOM 164 CB GLN A 11 -4.797 -8.548 0.801 1.00 0.00 C ATOM 165 CG GLN A 11 -6.262 -8.236 0.440 1.00 0.00 C ATOM 166 CD GLN A 11 -7.161 -9.426 0.799 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.652 -10.133 -0.090 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.380 -9.636 2.133 1.00 0.00 N ATOM 0 H GLN A 11 -5.064 -6.274 1.846 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.810 -7.703 0.859 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.460 -9.390 0.196 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.754 -8.866 1.843 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.594 -7.346 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.343 -8.018 -0.625 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.949 -9.021 2.824 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.974 -10.407 2.437 1.00 0.00 H new ATOM 177 N VAL A 12 -4.447 -5.765 -1.139 1.00 0.00 N ATOM 178 CA VAL A 12 -4.615 -5.251 -2.476 1.00 0.00 C ATOM 179 C VAL A 12 -3.441 -4.381 -2.818 1.00 0.00 C ATOM 180 O VAL A 12 -2.923 -4.467 -3.926 1.00 0.00 O ATOM 181 CB VAL A 12 -5.906 -4.457 -2.641 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.058 -3.962 -4.099 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.089 -5.363 -2.239 1.00 0.00 C ATOM 0 H VAL A 12 -4.837 -5.154 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.675 -6.103 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.886 -3.576 -2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.985 -3.398 -4.197 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.214 -3.321 -4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.082 -4.818 -4.773 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.023 -4.812 -2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.108 -6.243 -2.882 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.973 -5.674 -1.201 1.00 0.00 H new ATOM 193 N LYS A 13 -3.012 -3.526 -1.859 1.00 0.00 N ATOM 194 CA LYS A 13 -2.138 -2.377 -2.043 1.00 0.00 C ATOM 195 C LYS A 13 -0.756 -2.660 -2.512 1.00 0.00 C ATOM 196 O LYS A 13 -0.071 -1.792 -3.053 1.00 0.00 O ATOM 197 CB LYS A 13 -2.074 -1.516 -0.771 1.00 0.00 C ATOM 198 CG LYS A 13 -1.357 -2.124 0.441 1.00 0.00 C ATOM 199 CD LYS A 13 0.098 -1.657 0.511 1.00 0.00 C ATOM 200 CE LYS A 13 0.971 -2.451 1.486 1.00 0.00 C ATOM 201 NZ LYS A 13 0.484 -2.310 2.878 1.00 0.00 N ATOM 0 H LYS A 13 -3.292 -3.640 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.614 -1.838 -2.862 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.581 -0.577 -1.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.094 -1.272 -0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.878 -1.840 1.356 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.391 -3.212 0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.536 -1.722 -0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.116 -0.606 0.799 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.972 -3.504 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.002 -2.103 1.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.063 -2.899 3.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.554 -1.315 3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.508 -2.617 2.932 1.00 0.00 H new ATOM 215 N VAL A 14 -0.353 -3.914 -2.318 1.00 0.00 N ATOM 216 CA VAL A 14 0.894 -4.508 -2.702 1.00 0.00 C ATOM 217 C VAL A 14 1.167 -4.409 -4.173 1.00 0.00 C ATOM 218 O VAL A 14 2.310 -4.355 -4.623 1.00 0.00 O ATOM 219 CB VAL A 14 0.895 -5.984 -2.343 1.00 0.00 C ATOM 220 CG1 VAL A 14 0.731 -6.065 -0.822 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.207 -6.828 -3.033 1.00 0.00 C ATOM 0 H VAL A 14 -0.956 -4.587 -1.845 1.00 0.00 H new ATOM 0 HA VAL A 14 1.666 -3.956 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 14 1.832 -6.412 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.726 -7.110 -0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.559 -5.547 -0.339 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.209 -5.596 -0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.124 -7.867 -2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.188 -6.441 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.086 -6.771 -4.115 1.00 0.00 H new ATOM 231 N PHE A 15 0.050 -4.390 -4.914 1.00 0.00 N ATOM 232 CA PHE A 15 -0.056 -4.373 -6.364 1.00 0.00 C ATOM 233 C PHE A 15 0.668 -3.202 -6.987 1.00 0.00 C ATOM 234 O PHE A 15 1.277 -3.320 -8.049 1.00 0.00 O ATOM 235 CB PHE A 15 -1.523 -4.481 -6.903 1.00 0.00 C ATOM 236 CG PHE A 15 -2.368 -3.217 -7.008 1.00 0.00 C ATOM 237 CD1 PHE A 15 -2.476 -2.277 -5.965 1.00 0.00 C ATOM 238 CD2 PHE A 15 -3.107 -2.987 -8.185 1.00 0.00 C ATOM 239 CE1 PHE A 15 -3.282 -1.140 -6.094 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.915 -1.852 -8.321 1.00 0.00 C ATOM 241 CZ PHE A 15 -4.002 -0.927 -7.274 1.00 0.00 C ATOM 0 H PHE A 15 -0.869 -4.386 -4.472 1.00 0.00 H new ATOM 0 HA PHE A 15 0.449 -5.285 -6.681 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.476 -4.929 -7.896 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.058 -5.182 -6.262 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.927 -2.436 -5.049 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.049 -3.698 -8.996 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.348 -0.429 -5.284 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.471 -1.690 -9.233 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.624 -0.050 -7.377 1.00 0.00 H new ATOM 251 N ASN A 16 0.609 -2.049 -6.287 1.00 0.00 N ATOM 252 CA ASN A 16 1.216 -0.795 -6.650 1.00 0.00 C ATOM 253 C ASN A 16 2.712 -0.917 -6.514 1.00 0.00 C ATOM 254 O ASN A 16 3.448 -0.635 -7.459 1.00 0.00 O ATOM 255 CB ASN A 16 0.687 0.349 -5.738 1.00 0.00 C ATOM 256 CG ASN A 16 1.192 1.729 -6.190 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.837 2.202 -7.275 1.00 0.00 O ATOM 258 ND2 ASN A 16 2.040 2.372 -5.330 1.00 0.00 N ATOM 0 H ASN A 16 0.101 -1.988 -5.405 1.00 0.00 H new ATOM 0 HA ASN A 16 0.959 -0.554 -7.682 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.403 0.342 -5.744 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.001 0.167 -4.710 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.413 3.290 -5.572 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.299 1.933 -4.446 1.00 0.00 H new ATOM 265 N HIS A 17 3.184 -1.346 -5.318 1.00 0.00 N ATOM 266 CA HIS A 17 4.563 -1.405 -4.951 1.00 0.00 C ATOM 267 C HIS A 17 5.340 -2.411 -5.755 1.00 0.00 C ATOM 268 O HIS A 17 4.802 -3.412 -6.224 1.00 0.00 O ATOM 269 CB HIS A 17 4.769 -1.691 -3.450 1.00 0.00 C ATOM 270 CG HIS A 17 4.012 -0.715 -2.596 1.00 0.00 C ATOM 271 ND1 HIS A 17 4.220 0.649 -2.599 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.983 -0.930 -1.735 1.00 0.00 C ATOM 273 CE1 HIS A 17 3.312 1.183 -1.744 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.539 0.265 -1.197 1.00 0.00 N ATOM 0 H HIS A 17 2.564 -1.667 -4.574 1.00 0.00 H new ATOM 0 HA HIS A 17 4.949 -0.410 -5.174 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.441 -2.705 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.831 -1.638 -3.211 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.569 -1.900 -1.503 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.231 2.240 -1.535 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.783 0.405 -0.527 1.00 0.00 H new ATOM 282 N GLY A 18 6.643 -2.125 -5.942 1.00 0.00 N ATOM 283 CA GLY A 18 7.507 -2.922 -6.768 1.00 0.00 C ATOM 284 C GLY A 18 8.631 -2.021 -7.155 1.00 0.00 C ATOM 285 O GLY A 18 9.799 -2.375 -7.001 1.00 0.00 O ATOM 0 H GLY A 18 7.108 -1.325 -5.512 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.872 -3.795 -6.227 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.979 -3.291 -7.647 1.00 0.00 H new ATOM 289 N GLU A 19 8.270 -0.817 -7.669 1.00 0.00 N ATOM 290 CA GLU A 19 9.160 0.245 -8.083 1.00 0.00 C ATOM 291 C GLU A 19 9.971 -0.191 -9.273 1.00 0.00 C ATOM 292 O GLU A 19 11.175 -0.426 -9.173 1.00 0.00 O ATOM 293 CB GLU A 19 10.067 0.853 -6.977 1.00 0.00 C ATOM 294 CG GLU A 19 9.322 1.669 -5.897 1.00 0.00 C ATOM 295 CD GLU A 19 8.490 0.785 -4.967 1.00 0.00 C ATOM 296 OE1 GLU A 19 9.086 -0.102 -4.299 1.00 0.00 O ATOM 297 OE2 GLU A 19 7.248 0.989 -4.908 1.00 0.00 O ATOM 0 H GLU A 19 7.290 -0.569 -7.804 1.00 0.00 H new ATOM 0 HA GLU A 19 8.500 1.069 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.611 0.044 -6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.809 1.496 -7.450 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.046 2.232 -5.307 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.670 2.397 -6.381 1.00 0.00 H new ATOM 304 N HIS A 20 9.289 -0.307 -10.435 1.00 0.00 N ATOM 305 CA HIS A 20 9.886 -0.678 -11.692 1.00 0.00 C ATOM 306 C HIS A 20 10.014 0.586 -12.500 1.00 0.00 C ATOM 307 O HIS A 20 9.482 1.631 -12.128 1.00 0.00 O ATOM 308 CB HIS A 20 9.018 -1.716 -12.451 1.00 0.00 C ATOM 309 CG HIS A 20 9.647 -2.288 -13.695 1.00 0.00 C ATOM 310 ND1 HIS A 20 10.849 -2.964 -13.718 1.00 0.00 N ATOM 311 CD2 HIS A 20 9.212 -2.262 -14.985 1.00 0.00 C ATOM 312 CE1 HIS A 20 11.078 -3.309 -15.010 1.00 0.00 C ATOM 313 NE2 HIS A 20 10.114 -2.905 -15.815 1.00 0.00 N ATOM 0 H HIS A 20 8.286 -0.136 -10.502 1.00 0.00 H new ATOM 0 HA HIS A 20 10.856 -1.145 -11.525 1.00 0.00 H new ATOM 0 HB2 HIS A 20 8.783 -2.535 -11.772 1.00 0.00 H new ATOM 0 HB3 HIS A 20 8.073 -1.246 -12.724 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.291 -1.804 -15.315 1.00 0.00 H new ATOM 0 HE1 HIS A 20 11.950 -3.853 -15.342 1.00 0.00 H new ATOM 0 HE2 HIS A 20 10.048 -3.037 -16.824 1.00 0.00 H new ATOM 321 N ILE A 21 10.746 0.511 -13.636 1.00 0.00 N ATOM 322 CA ILE A 21 10.981 1.615 -14.525 1.00 0.00 C ATOM 323 C ILE A 21 9.808 1.761 -15.457 1.00 0.00 C ATOM 324 O ILE A 21 9.009 0.843 -15.634 1.00 0.00 O ATOM 325 CB ILE A 21 12.256 1.433 -15.340 1.00 0.00 C ATOM 326 CG1 ILE A 21 12.326 0.039 -16.020 1.00 0.00 C ATOM 327 CG2 ILE A 21 13.449 1.708 -14.400 1.00 0.00 C ATOM 328 CD1 ILE A 21 13.522 -0.133 -16.962 1.00 0.00 C ATOM 0 H ILE A 21 11.191 -0.353 -13.946 1.00 0.00 H new ATOM 0 HA ILE A 21 11.102 2.512 -13.918 1.00 0.00 H new ATOM 0 HB ILE A 21 12.278 2.139 -16.170 1.00 0.00 H new ATOM 0 HG12 ILE A 21 12.371 -0.729 -15.248 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.407 -0.127 -16.582 1.00 0.00 H new ATOM 0 HG21 ILE A 21 14.382 1.587 -14.951 1.00 0.00 H new ATOM 0 HG22 ILE A 21 13.383 2.726 -14.017 1.00 0.00 H new ATOM 0 HG23 ILE A 21 13.425 1.005 -13.567 1.00 0.00 H new ATOM 0 HD11 ILE A 21 13.501 -1.132 -17.398 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.469 0.611 -17.757 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.448 -0.001 -16.402 1.00 0.00 H new ATOM 340 N HIS A 22 9.700 2.960 -16.070 1.00 0.00 N ATOM 341 CA HIS A 22 8.714 3.272 -17.071 1.00 0.00 C ATOM 342 C HIS A 22 9.378 3.044 -18.393 1.00 0.00 C ATOM 343 O HIS A 22 8.952 2.206 -19.187 1.00 0.00 O ATOM 344 CB HIS A 22 8.220 4.737 -16.971 1.00 0.00 C ATOM 345 CG HIS A 22 7.235 5.122 -18.044 1.00 0.00 C ATOM 346 ND1 HIS A 22 5.977 4.574 -18.178 1.00 0.00 N ATOM 347 CD2 HIS A 22 7.372 5.996 -19.077 1.00 0.00 C ATOM 348 CE1 HIS A 22 5.420 5.144 -19.278 1.00 0.00 C ATOM 349 NE2 HIS A 22 6.228 6.011 -19.855 1.00 0.00 N ATOM 0 H HIS A 22 10.321 3.742 -15.862 1.00 0.00 H new ATOM 0 HA HIS A 22 7.833 2.645 -16.937 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.758 4.889 -15.996 1.00 0.00 H new ATOM 0 HB3 HIS A 22 9.080 5.405 -17.024 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.251 6.595 -19.264 1.00 0.00 H new ATOM 0 HE1 HIS A 22 4.428 4.913 -19.639 1.00 0.00 H new ATOM 0 HE2 HIS A 22 6.049 6.569 -20.690 1.00 0.00 H new ATOM 357 N HIS A 23 10.462 3.808 -18.627 1.00 0.00 N ATOM 358 CA HIS A 23 11.252 3.754 -19.829 1.00 0.00 C ATOM 359 C HIS A 23 12.446 2.833 -19.550 1.00 0.00 C ATOM 360 O HIS A 23 13.261 3.170 -18.649 1.00 0.00 O ATOM 361 CB HIS A 23 11.771 5.149 -20.250 1.00 0.00 C ATOM 362 CG HIS A 23 12.580 5.134 -21.518 1.00 0.00 C ATOM 363 ND1 HIS A 23 12.077 4.793 -22.756 1.00 0.00 N ATOM 364 CD2 HIS A 23 13.899 5.401 -21.717 1.00 0.00 C ATOM 365 CE1 HIS A 23 13.109 4.872 -23.633 1.00 0.00 C ATOM 366 NE2 HIS A 23 14.234 5.238 -23.050 1.00 0.00 N ATOM 367 OXT HIS A 23 12.556 1.782 -20.236 1.00 0.00 O ATOM 0 H HIS A 23 10.805 4.493 -17.954 1.00 0.00 H new ATOM 0 HA HIS A 23 10.632 3.383 -20.645 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.921 5.820 -20.379 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.381 5.559 -19.445 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.589 5.699 -20.942 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.020 4.659 -24.688 1.00 0.00 H new ATOM 0 HE2 HIS A 23 15.147 5.371 -23.485 1.00 0.00 H new TER 375 HIS A 23