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 17 HIS : no HD1:sc= -0.938 K(o=-2.3,f=-0.8) USER MOD Set 1.2: A 20 HIS : no HE2:sc= -0.668 K(o=-2.3,f=-1.2) USER MOD Set 1.3: A 22 HIS : no HD1:sc= -0.702 K(o=-2.3,f=-0.8) USER MOD Single : A 1 PHE N :NH3+ 147:sc= 0.0534 (180deg=-0.0139) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 9 HIS : no HE2:sc= -0.0757 X(o=-0.076,f=-0.096) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00352) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 K(o=0,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -17.614 3.663 5.457 1.00 0.00 N ATOM 2 CA PHE A 1 -18.584 3.628 4.330 1.00 0.00 C ATOM 3 C PHE A 1 -18.987 2.210 4.098 1.00 0.00 C ATOM 4 O PHE A 1 -18.217 1.422 3.550 1.00 0.00 O ATOM 5 CB PHE A 1 -17.963 4.146 3.013 1.00 0.00 C ATOM 6 CG PHE A 1 -17.690 5.627 3.077 1.00 0.00 C ATOM 7 CD1 PHE A 1 -18.744 6.549 2.942 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.385 6.109 3.280 1.00 0.00 C ATOM 9 CE1 PHE A 1 -18.497 7.926 3.006 1.00 0.00 C ATOM 10 CE2 PHE A 1 -16.137 7.486 3.346 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.193 8.395 3.208 1.00 0.00 C ATOM 0 H1 PHE A 1 -16.929 4.430 5.302 1.00 0.00 H new ATOM 0 H2 PHE A 1 -18.123 3.829 6.348 1.00 0.00 H new ATOM 0 H3 PHE A 1 -17.110 2.755 5.510 1.00 0.00 H new ATOM 0 HA PHE A 1 -19.427 4.264 4.599 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -17.034 3.612 2.813 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -18.638 3.935 2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -19.752 6.192 2.788 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.567 5.412 3.386 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -19.312 8.626 2.900 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -15.131 7.847 3.503 1.00 0.00 H new ATOM 0 HZ PHE A 1 -17.002 9.457 3.257 1.00 0.00 H new ATOM 23 N GLU A 2 -20.213 1.856 4.556 1.00 0.00 N ATOM 24 CA GLU A 2 -20.770 0.521 4.587 1.00 0.00 C ATOM 25 C GLU A 2 -19.996 -0.454 5.453 1.00 0.00 C ATOM 26 O GLU A 2 -20.274 -1.653 5.468 1.00 0.00 O ATOM 27 CB GLU A 2 -20.971 -0.047 3.169 1.00 0.00 C ATOM 28 CG GLU A 2 -22.348 -0.710 3.022 1.00 0.00 C ATOM 29 CD GLU A 2 -22.589 -1.227 1.604 1.00 0.00 C ATOM 30 OE1 GLU A 2 -21.677 -1.104 0.743 1.00 0.00 O ATOM 31 OE2 GLU A 2 -23.706 -1.760 1.364 1.00 0.00 O ATOM 0 H GLU A 2 -20.860 2.549 4.931 1.00 0.00 H new ATOM 0 HA GLU A 2 -21.746 0.634 5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -20.871 0.754 2.437 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -20.190 -0.776 2.953 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.429 -1.537 3.727 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.125 0.008 3.282 1.00 0.00 H new ATOM 38 N ASP A 3 -18.988 0.090 6.168 1.00 0.00 N ATOM 39 CA ASP A 3 -17.912 -0.559 6.867 1.00 0.00 C ATOM 40 C ASP A 3 -16.947 -1.127 5.868 1.00 0.00 C ATOM 41 O ASP A 3 -17.160 -2.199 5.303 1.00 0.00 O ATOM 42 CB ASP A 3 -18.277 -1.621 7.926 1.00 0.00 C ATOM 43 CG ASP A 3 -19.209 -1.019 8.978 1.00 0.00 C ATOM 44 OD1 ASP A 3 -18.778 -0.057 9.669 1.00 0.00 O ATOM 45 OD2 ASP A 3 -20.361 -1.513 9.102 1.00 0.00 O ATOM 0 H ASP A 3 -18.922 1.103 6.266 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.471 0.236 7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.760 -2.472 7.446 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.371 -1.995 8.403 1.00 0.00 H new ATOM 50 N LEU A 4 -15.846 -0.379 5.639 1.00 0.00 N ATOM 51 CA LEU A 4 -14.776 -0.755 4.746 1.00 0.00 C ATOM 52 C LEU A 4 -13.842 -1.688 5.480 1.00 0.00 C ATOM 53 O LEU A 4 -13.840 -1.675 6.712 1.00 0.00 O ATOM 54 CB LEU A 4 -13.953 0.470 4.266 1.00 0.00 C ATOM 55 CG LEU A 4 -14.749 1.493 3.423 1.00 0.00 C ATOM 56 CD1 LEU A 4 -13.897 2.747 3.143 1.00 0.00 C ATOM 57 CD2 LEU A 4 -15.280 0.890 2.107 1.00 0.00 C ATOM 0 H LEU A 4 -15.692 0.522 6.091 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.223 -1.230 3.873 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -13.543 0.979 5.138 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.107 0.114 3.677 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.619 1.781 4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.475 3.454 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.614 3.213 4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.999 2.462 2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.831 1.651 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.443 0.539 1.504 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.942 0.054 2.331 1.00 0.00 H new ATOM 69 N PRO A 5 -13.048 -2.523 4.806 1.00 0.00 N ATOM 70 CA PRO A 5 -12.243 -3.542 5.456 1.00 0.00 C ATOM 71 C PRO A 5 -11.005 -2.952 6.067 1.00 0.00 C ATOM 72 O PRO A 5 -10.802 -1.741 6.021 1.00 0.00 O ATOM 73 CB PRO A 5 -11.858 -4.509 4.318 1.00 0.00 C ATOM 74 CG PRO A 5 -12.886 -4.227 3.224 1.00 0.00 C ATOM 75 CD PRO A 5 -13.047 -2.724 3.358 1.00 0.00 C ATOM 0 HA PRO A 5 -12.785 -4.029 6.267 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.842 -4.327 3.967 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.900 -5.548 4.646 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.527 -4.517 2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.823 -4.759 3.391 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.231 -2.186 2.876 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.973 -2.375 2.901 1.00 0.00 H new ATOM 83 N ASN A 6 -10.172 -3.843 6.629 1.00 0.00 N ATOM 84 CA ASN A 6 -8.908 -3.514 7.236 1.00 0.00 C ATOM 85 C ASN A 6 -7.854 -4.069 6.327 1.00 0.00 C ATOM 86 O ASN A 6 -7.117 -3.320 5.689 1.00 0.00 O ATOM 87 CB ASN A 6 -8.739 -4.128 8.650 1.00 0.00 C ATOM 88 CG ASN A 6 -9.753 -3.479 9.601 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.676 -2.275 9.870 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.721 -4.302 10.109 1.00 0.00 N ATOM 0 H ASN A 6 -10.383 -4.840 6.665 1.00 0.00 H new ATOM 0 HA ASN A 6 -8.837 -2.434 7.362 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.894 -5.206 8.613 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.724 -3.964 9.013 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.427 -3.928 10.744 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.737 -5.289 9.853 1.00 0.00 H new ATOM 97 N PHE A 7 -7.779 -5.418 6.247 1.00 0.00 N ATOM 98 CA PHE A 7 -6.767 -6.143 5.514 1.00 0.00 C ATOM 99 C PHE A 7 -7.197 -6.366 4.087 1.00 0.00 C ATOM 100 O PHE A 7 -6.458 -6.963 3.307 1.00 0.00 O ATOM 101 CB PHE A 7 -6.475 -7.529 6.142 1.00 0.00 C ATOM 102 CG PHE A 7 -5.927 -7.342 7.531 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.587 -6.962 7.714 1.00 0.00 C ATOM 104 CD2 PHE A 7 -6.745 -7.519 8.662 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.074 -6.754 9.001 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.235 -7.311 9.950 1.00 0.00 C ATOM 107 CZ PHE A 7 -4.899 -6.929 10.119 1.00 0.00 C ATOM 0 H PHE A 7 -8.450 -6.031 6.711 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.865 -5.532 5.553 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.387 -8.125 6.176 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.760 -8.076 5.527 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.946 -6.829 6.855 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.775 -7.818 8.536 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.043 -6.459 9.131 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.872 -7.445 10.812 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.504 -6.769 11.112 1.00 0.00 H new ATOM 117 N GLY A 8 -8.395 -5.857 3.707 1.00 0.00 N ATOM 118 CA GLY A 8 -8.909 -5.931 2.361 1.00 0.00 C ATOM 119 C GLY A 8 -8.363 -4.811 1.520 1.00 0.00 C ATOM 120 O GLY A 8 -8.526 -4.819 0.302 1.00 0.00 O ATOM 0 H GLY A 8 -9.023 -5.381 4.354 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.641 -6.890 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.998 -5.881 2.379 1.00 0.00 H new ATOM 124 N HIS A 9 -7.692 -3.823 2.160 1.00 0.00 N ATOM 125 CA HIS A 9 -6.999 -2.750 1.490 1.00 0.00 C ATOM 126 C HIS A 9 -5.552 -3.127 1.346 1.00 0.00 C ATOM 127 O HIS A 9 -4.888 -2.722 0.395 1.00 0.00 O ATOM 128 CB HIS A 9 -7.047 -1.428 2.290 1.00 0.00 C ATOM 129 CG HIS A 9 -8.441 -0.912 2.504 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.355 -0.686 1.497 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.056 -0.529 3.655 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.469 -0.182 2.086 1.00 0.00 C ATOM 133 NE2 HIS A 9 -10.332 -0.066 3.393 1.00 0.00 N ATOM 0 H HIS A 9 -7.630 -3.769 3.177 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.489 -2.598 0.528 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.571 -1.580 3.259 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.464 -0.672 1.764 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -9.220 -0.863 0.502 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.610 -0.580 4.637 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.364 0.092 1.547 1.00 0.00 H new ATOM 141 N ILE A 10 -5.037 -3.914 2.319 1.00 0.00 N ATOM 142 CA ILE A 10 -3.641 -4.259 2.469 1.00 0.00 C ATOM 143 C ILE A 10 -3.240 -5.296 1.455 1.00 0.00 C ATOM 144 O ILE A 10 -2.119 -5.295 0.951 1.00 0.00 O ATOM 145 CB ILE A 10 -3.330 -4.687 3.890 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.620 -3.450 4.779 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.874 -5.200 4.011 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.081 -3.554 6.199 1.00 0.00 C ATOM 0 H ILE A 10 -5.623 -4.333 3.041 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.041 -3.370 2.275 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.945 -5.528 4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.190 -2.568 4.304 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.698 -3.295 4.823 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.678 -5.500 5.040 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.734 -6.056 3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.184 -4.406 3.727 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.329 -2.646 6.750 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.530 -4.414 6.696 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.998 -3.676 6.169 1.00 0.00 H new ATOM 160 N GLN A 11 -4.173 -6.199 1.103 1.00 0.00 N ATOM 161 CA GLN A 11 -3.940 -7.254 0.144 1.00 0.00 C ATOM 162 C GLN A 11 -3.899 -6.735 -1.277 1.00 0.00 C ATOM 163 O GLN A 11 -3.470 -7.450 -2.178 1.00 0.00 O ATOM 164 CB GLN A 11 -5.006 -8.373 0.244 1.00 0.00 C ATOM 165 CG GLN A 11 -6.440 -7.916 -0.077 1.00 0.00 C ATOM 166 CD GLN A 11 -7.418 -9.062 0.213 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.608 -9.444 1.374 1.00 0.00 O ATOM 168 NE2 GLN A 11 -8.045 -9.611 -0.872 1.00 0.00 N ATOM 0 H GLN A 11 -5.116 -6.203 1.491 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.964 -7.670 0.394 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.734 -9.179 -0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.987 -8.787 1.252 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.698 -7.043 0.523 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.513 -7.617 -1.123 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.850 -9.255 -1.808 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.708 -10.376 -0.745 1.00 0.00 H new ATOM 177 N VAL A 12 -4.342 -5.472 -1.501 1.00 0.00 N ATOM 178 CA VAL A 12 -4.435 -4.850 -2.802 1.00 0.00 C ATOM 179 C VAL A 12 -3.231 -3.964 -3.009 1.00 0.00 C ATOM 180 O VAL A 12 -2.756 -3.803 -4.130 1.00 0.00 O ATOM 181 CB VAL A 12 -5.714 -4.024 -2.936 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.831 -3.391 -4.341 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.922 -4.940 -2.654 1.00 0.00 C ATOM 0 H VAL A 12 -4.648 -4.859 -0.745 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.463 -5.633 -3.560 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.689 -3.206 -2.216 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.751 -2.810 -4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.977 -2.737 -4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.847 -4.178 -5.095 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.844 -4.365 -2.746 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.933 -5.760 -3.372 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.845 -5.343 -1.644 1.00 0.00 H new ATOM 193 N LYS A 13 -2.721 -3.351 -1.919 1.00 0.00 N ATOM 194 CA LYS A 13 -1.788 -2.245 -1.976 1.00 0.00 C ATOM 195 C LYS A 13 -0.383 -2.618 -2.232 1.00 0.00 C ATOM 196 O LYS A 13 0.432 -1.809 -2.673 1.00 0.00 O ATOM 197 CB LYS A 13 -1.880 -1.355 -0.729 1.00 0.00 C ATOM 198 CG LYS A 13 -1.346 -1.923 0.591 1.00 0.00 C ATOM 199 CD LYS A 13 0.108 -1.514 0.829 1.00 0.00 C ATOM 200 CE LYS A 13 0.751 -2.159 2.060 1.00 0.00 C ATOM 201 NZ LYS A 13 0.040 -1.781 3.303 1.00 0.00 N ATOM 0 H LYS A 13 -2.961 -3.628 -0.967 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.108 -1.681 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.344 -0.429 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.927 -1.091 -0.582 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.964 -1.570 1.417 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.422 -3.010 0.578 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.695 -1.775 -0.052 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.156 -0.430 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.743 -3.243 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.795 -1.853 2.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.511 -2.221 4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.055 -0.747 3.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.945 -2.110 3.253 1.00 0.00 H new ATOM 215 N VAL A 14 -0.088 -3.887 -1.970 1.00 0.00 N ATOM 216 CA VAL A 14 1.180 -4.508 -2.215 1.00 0.00 C ATOM 217 C VAL A 14 1.430 -4.645 -3.683 1.00 0.00 C ATOM 218 O VAL A 14 2.555 -4.607 -4.174 1.00 0.00 O ATOM 219 CB VAL A 14 1.211 -5.891 -1.596 1.00 0.00 C ATOM 220 CG1 VAL A 14 1.167 -5.660 -0.086 1.00 0.00 C ATOM 221 CG2 VAL A 14 0.057 -6.829 -2.029 1.00 0.00 C ATOM 0 H VAL A 14 -0.768 -4.528 -1.562 1.00 0.00 H new ATOM 0 HA VAL A 14 1.950 -3.877 -1.771 1.00 0.00 H new ATOM 0 HB VAL A 14 2.108 -6.409 -1.935 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.186 -6.620 0.430 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.031 -5.068 0.217 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.252 -5.127 0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.167 -7.794 -1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.898 -6.384 -1.750 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.089 -6.970 -3.109 1.00 0.00 H new ATOM 231 N PHE A 15 0.302 -4.793 -4.381 1.00 0.00 N ATOM 232 CA PHE A 15 0.219 -4.947 -5.819 1.00 0.00 C ATOM 233 C PHE A 15 0.167 -3.597 -6.479 1.00 0.00 C ATOM 234 O PHE A 15 0.496 -3.471 -7.657 1.00 0.00 O ATOM 235 CB PHE A 15 -1.008 -5.759 -6.305 1.00 0.00 C ATOM 236 CG PHE A 15 -0.949 -7.176 -5.798 1.00 0.00 C ATOM 237 CD1 PHE A 15 0.133 -8.014 -6.125 1.00 0.00 C ATOM 238 CD2 PHE A 15 -1.991 -7.691 -5.010 1.00 0.00 C ATOM 239 CE1 PHE A 15 0.178 -9.334 -5.660 1.00 0.00 C ATOM 240 CE2 PHE A 15 -1.951 -9.013 -4.549 1.00 0.00 C ATOM 241 CZ PHE A 15 -0.864 -9.834 -4.870 1.00 0.00 C ATOM 0 H PHE A 15 -0.614 -4.808 -3.932 1.00 0.00 H new ATOM 0 HA PHE A 15 1.113 -5.505 -6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.925 -5.282 -5.959 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.041 -5.759 -7.395 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.936 -7.636 -6.740 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.831 -7.062 -4.757 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.017 -9.966 -5.911 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.759 -9.399 -3.946 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.829 -10.851 -4.509 1.00 0.00 H new ATOM 251 N ASN A 16 -0.225 -2.545 -5.718 1.00 0.00 N ATOM 252 CA ASN A 16 -0.271 -1.180 -6.184 1.00 0.00 C ATOM 253 C ASN A 16 1.137 -0.631 -6.244 1.00 0.00 C ATOM 254 O ASN A 16 1.438 0.191 -7.109 1.00 0.00 O ATOM 255 CB ASN A 16 -1.157 -0.290 -5.268 1.00 0.00 C ATOM 256 CG ASN A 16 -1.433 1.094 -5.878 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.967 2.114 -5.356 1.00 0.00 O ATOM 258 ND2 ASN A 16 -2.210 1.111 -7.003 1.00 0.00 N ATOM 0 H ASN A 16 -0.519 -2.648 -4.747 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.718 -1.168 -7.178 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.104 -0.796 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.666 -0.166 -4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.432 1.997 -7.456 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.567 0.237 -7.389 1.00 0.00 H new ATOM 265 N HIS A 17 2.038 -1.106 -5.339 1.00 0.00 N ATOM 266 CA HIS A 17 3.426 -0.753 -5.276 1.00 0.00 C ATOM 267 C HIS A 17 4.153 -1.054 -6.560 1.00 0.00 C ATOM 268 O HIS A 17 3.869 -2.049 -7.228 1.00 0.00 O ATOM 269 CB HIS A 17 4.182 -1.467 -4.132 1.00 0.00 C ATOM 270 CG HIS A 17 3.661 -1.115 -2.767 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.873 -1.886 -1.644 1.00 0.00 N ATOM 272 CD2 HIS A 17 3.003 -0.005 -2.332 1.00 0.00 C ATOM 273 CE1 HIS A 17 3.329 -1.213 -0.599 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.792 -0.067 -0.967 1.00 0.00 N ATOM 0 H HIS A 17 1.772 -1.773 -4.615 1.00 0.00 H new ATOM 0 HA HIS A 17 3.422 0.321 -5.091 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.109 -2.545 -4.275 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.240 -1.209 -4.188 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.689 0.811 -2.966 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.335 -1.575 0.418 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.325 0.621 -0.376 1.00 0.00 H new ATOM 282 N GLY A 18 5.102 -0.163 -6.933 1.00 0.00 N ATOM 283 CA GLY A 18 5.803 -0.224 -8.187 1.00 0.00 C ATOM 284 C GLY A 18 7.197 -0.685 -7.920 1.00 0.00 C ATOM 285 O GLY A 18 7.412 -1.786 -7.414 1.00 0.00 O ATOM 0 H GLY A 18 5.388 0.620 -6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.301 -0.909 -8.870 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.812 0.755 -8.666 1.00 0.00 H new ATOM 289 N GLU A 19 8.182 0.167 -8.284 1.00 0.00 N ATOM 290 CA GLU A 19 9.588 -0.146 -8.217 1.00 0.00 C ATOM 291 C GLU A 19 10.162 0.574 -7.032 1.00 0.00 C ATOM 292 O GLU A 19 10.975 1.488 -7.170 1.00 0.00 O ATOM 293 CB GLU A 19 10.349 0.275 -9.497 1.00 0.00 C ATOM 294 CG GLU A 19 9.857 -0.473 -10.749 1.00 0.00 C ATOM 295 CD GLU A 19 10.680 -0.044 -11.964 1.00 0.00 C ATOM 296 OE1 GLU A 19 10.617 1.161 -12.325 1.00 0.00 O ATOM 297 OE2 GLU A 19 11.378 -0.916 -12.548 1.00 0.00 O ATOM 0 H GLU A 19 7.995 1.106 -8.637 1.00 0.00 H new ATOM 0 HA GLU A 19 9.700 -1.226 -8.123 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.231 1.348 -9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.414 0.087 -9.361 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.946 -1.549 -10.600 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.802 -0.261 -10.920 1.00 0.00 H new ATOM 304 N HIS A 20 9.741 0.148 -5.824 1.00 0.00 N ATOM 305 CA HIS A 20 10.285 0.635 -4.586 1.00 0.00 C ATOM 306 C HIS A 20 10.216 -0.514 -3.625 1.00 0.00 C ATOM 307 O HIS A 20 9.632 -1.556 -3.924 1.00 0.00 O ATOM 308 CB HIS A 20 9.541 1.874 -4.023 1.00 0.00 C ATOM 309 CG HIS A 20 8.050 1.715 -3.881 1.00 0.00 C ATOM 310 ND1 HIS A 20 7.423 1.076 -2.832 1.00 0.00 N ATOM 311 CD2 HIS A 20 7.052 2.160 -4.692 1.00 0.00 C ATOM 312 CE1 HIS A 20 6.089 1.172 -3.058 1.00 0.00 C ATOM 313 NE2 HIS A 20 5.816 1.820 -4.174 1.00 0.00 N ATOM 0 H HIS A 20 9.007 -0.550 -5.703 1.00 0.00 H new ATOM 0 HA HIS A 20 11.306 0.981 -4.747 1.00 0.00 H new ATOM 0 HB2 HIS A 20 9.959 2.117 -3.046 1.00 0.00 H new ATOM 0 HB3 HIS A 20 9.739 2.725 -4.675 1.00 0.00 H new ATOM 0 HD1 HIS A 20 7.875 0.620 -2.040 1.00 0.00 H new ATOM 0 HD2 HIS A 20 7.204 2.703 -5.613 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.336 0.764 -2.399 1.00 0.00 H new ATOM 321 N ILE A 21 10.841 -0.345 -2.436 1.00 0.00 N ATOM 322 CA ILE A 21 10.937 -1.363 -1.429 1.00 0.00 C ATOM 323 C ILE A 21 9.686 -1.370 -0.596 1.00 0.00 C ATOM 324 O ILE A 21 9.011 -0.353 -0.440 1.00 0.00 O ATOM 325 CB ILE A 21 12.152 -1.176 -0.531 1.00 0.00 C ATOM 326 CG1 ILE A 21 12.272 0.267 0.024 1.00 0.00 C ATOM 327 CG2 ILE A 21 13.393 -1.618 -1.338 1.00 0.00 C ATOM 328 CD1 ILE A 21 13.379 0.427 1.071 1.00 0.00 C ATOM 0 H ILE A 21 11.293 0.530 -2.170 1.00 0.00 H new ATOM 0 HA ILE A 21 11.054 -2.319 -1.940 1.00 0.00 H new ATOM 0 HB ILE A 21 12.054 -1.793 0.362 1.00 0.00 H new ATOM 0 HG12 ILE A 21 12.463 0.951 -0.803 1.00 0.00 H new ATOM 0 HG13 ILE A 21 11.319 0.559 0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 21 14.287 -1.498 -0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 21 13.287 -2.664 -1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 21 13.482 -1.004 -2.234 1.00 0.00 H new ATOM 0 HD11 ILE A 21 13.407 1.461 1.416 1.00 0.00 H new ATOM 0 HD12 ILE A 21 13.179 -0.232 1.916 1.00 0.00 H new ATOM 0 HD13 ILE A 21 14.340 0.167 0.627 1.00 0.00 H new ATOM 340 N HIS A 22 9.359 -2.560 -0.052 1.00 0.00 N ATOM 341 CA HIS A 22 8.239 -2.736 0.829 1.00 0.00 C ATOM 342 C HIS A 22 8.609 -3.911 1.683 1.00 0.00 C ATOM 343 O HIS A 22 7.950 -4.951 1.667 1.00 0.00 O ATOM 344 CB HIS A 22 6.909 -2.995 0.075 1.00 0.00 C ATOM 345 CG HIS A 22 5.714 -3.158 0.977 1.00 0.00 C ATOM 346 ND1 HIS A 22 5.330 -2.237 1.927 1.00 0.00 N ATOM 347 CD2 HIS A 22 4.828 -4.186 1.075 1.00 0.00 C ATOM 348 CE1 HIS A 22 4.240 -2.753 2.549 1.00 0.00 C ATOM 349 NE2 HIS A 22 3.898 -3.932 2.067 1.00 0.00 N ATOM 0 H HIS A 22 9.883 -3.418 -0.227 1.00 0.00 H new ATOM 0 HA HIS A 22 8.054 -1.831 1.408 1.00 0.00 H new ATOM 0 HB2 HIS A 22 6.724 -2.167 -0.609 1.00 0.00 H new ATOM 0 HB3 HIS A 22 7.017 -3.893 -0.533 1.00 0.00 H new ATOM 0 HD2 HIS A 22 4.848 -5.076 0.464 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.712 -2.254 3.349 1.00 0.00 H new ATOM 0 HE2 HIS A 22 3.121 -4.524 2.360 1.00 0.00 H new ATOM 357 N HIS A 23 9.708 -3.754 2.455 1.00 0.00 N ATOM 358 CA HIS A 23 10.214 -4.770 3.345 1.00 0.00 C ATOM 359 C HIS A 23 9.685 -4.445 4.747 1.00 0.00 C ATOM 360 O HIS A 23 8.941 -5.294 5.309 1.00 0.00 O ATOM 361 CB HIS A 23 11.759 -4.816 3.395 1.00 0.00 C ATOM 362 CG HIS A 23 12.381 -5.256 2.096 1.00 0.00 C ATOM 363 ND1 HIS A 23 12.448 -4.484 0.955 1.00 0.00 N ATOM 364 CD2 HIS A 23 12.959 -6.444 1.769 1.00 0.00 C ATOM 365 CE1 HIS A 23 13.057 -5.237 0.006 1.00 0.00 C ATOM 366 NE2 HIS A 23 13.386 -6.435 0.454 1.00 0.00 N ATOM 367 OXT HIS A 23 10.016 -3.349 5.272 1.00 0.00 O ATOM 0 H HIS A 23 10.262 -2.897 2.462 1.00 0.00 H new ATOM 0 HA HIS A 23 9.881 -5.743 2.983 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.137 -3.827 3.655 1.00 0.00 H new ATOM 0 HB3 HIS A 23 12.070 -5.496 4.188 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.069 -7.280 2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 23 13.251 -4.896 -1.000 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.851 -7.186 -0.056 1.00 0.00 H new TER 375 HIS A 23