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+ 148:sc= 0.392 (180deg=0.0419) USER MOD Single : A 6 ASN : amide:sc=-0.00328 X(o=-0.0033,f=-0.0033) USER MOD Single : A 9 HIS : no HE2:sc= -0.0308 X(o=-0.031,f=-0.38) USER MOD Single : A 11 GLN : amide:sc= 0.00453 X(o=0.0045,f=0) 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= -0.135 X(o=-0.14,f=-0.00044) USER MOD Single : A 20 HIS : no HD1:sc= 0.303 K(o=0.3,f=-1.7!) USER MOD Single : A 22 HIS : no HD1:sc= -0.3 X(o=-0.3,f=-0.035) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -9.153 0.050 -5.400 1.00 0.00 N ATOM 2 CA PHE A 1 -9.643 -0.274 -4.031 1.00 0.00 C ATOM 3 C PHE A 1 -11.139 -0.179 -4.060 1.00 0.00 C ATOM 4 O PHE A 1 -11.816 -1.186 -4.261 1.00 0.00 O ATOM 5 CB PHE A 1 -9.036 0.663 -2.942 1.00 0.00 C ATOM 6 CG PHE A 1 -7.532 0.526 -2.856 1.00 0.00 C ATOM 7 CD1 PHE A 1 -6.932 -0.429 -2.015 1.00 0.00 C ATOM 8 CD2 PHE A 1 -6.700 1.358 -3.631 1.00 0.00 C ATOM 9 CE1 PHE A 1 -5.539 -0.553 -1.954 1.00 0.00 C ATOM 10 CE2 PHE A 1 -5.307 1.231 -3.575 1.00 0.00 C ATOM 11 CZ PHE A 1 -4.725 0.273 -2.737 1.00 0.00 C ATOM 0 H1 PHE A 1 -8.226 0.516 -5.335 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.062 -0.826 -5.953 1.00 0.00 H new ATOM 0 H3 PHE A 1 -9.829 0.686 -5.869 1.00 0.00 H new ATOM 0 HA PHE A 1 -9.324 -1.280 -3.757 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -9.294 1.698 -3.168 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -9.478 0.429 -1.974 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -7.553 -1.073 -1.410 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.142 2.103 -4.276 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -5.092 -1.288 -1.301 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -4.682 1.872 -4.178 1.00 0.00 H new ATOM 0 HZ PHE A 1 -3.651 0.172 -2.695 1.00 0.00 H new ATOM 23 N GLU A 2 -11.656 1.063 -3.879 1.00 0.00 N ATOM 24 CA GLU A 2 -13.020 1.520 -4.017 1.00 0.00 C ATOM 25 C GLU A 2 -13.735 1.343 -2.715 1.00 0.00 C ATOM 26 O GLU A 2 -14.122 2.317 -2.069 1.00 0.00 O ATOM 27 CB GLU A 2 -13.847 0.929 -5.188 1.00 0.00 C ATOM 28 CG GLU A 2 -13.233 1.223 -6.569 1.00 0.00 C ATOM 29 CD GLU A 2 -14.106 0.606 -7.660 1.00 0.00 C ATOM 30 OE1 GLU A 2 -15.287 1.029 -7.786 1.00 0.00 O ATOM 31 OE2 GLU A 2 -13.604 -0.296 -8.383 1.00 0.00 O ATOM 0 H GLU A 2 -11.045 1.832 -3.605 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.933 2.572 -4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.932 -0.150 -5.057 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.858 1.335 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.151 2.299 -6.720 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.223 0.816 -6.623 1.00 0.00 H new ATOM 38 N ASP A 3 -13.914 0.073 -2.311 1.00 0.00 N ATOM 39 CA ASP A 3 -14.610 -0.289 -1.110 1.00 0.00 C ATOM 40 C ASP A 3 -14.257 -1.725 -0.861 1.00 0.00 C ATOM 41 O ASP A 3 -14.704 -2.635 -1.557 1.00 0.00 O ATOM 42 CB ASP A 3 -16.157 -0.073 -1.101 1.00 0.00 C ATOM 43 CG ASP A 3 -16.896 -0.692 -2.297 1.00 0.00 C ATOM 44 OD1 ASP A 3 -16.716 -0.194 -3.439 1.00 0.00 O ATOM 45 OD2 ASP A 3 -17.666 -1.664 -2.071 1.00 0.00 O ATOM 0 H ASP A 3 -13.564 -0.729 -2.835 1.00 0.00 H new ATOM 0 HA ASP A 3 -14.289 0.387 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.564 -0.494 -0.182 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -16.361 0.997 -1.079 1.00 0.00 H new ATOM 50 N LEU A 4 -13.395 -1.935 0.149 1.00 0.00 N ATOM 51 CA LEU A 4 -12.942 -3.240 0.556 1.00 0.00 C ATOM 52 C LEU A 4 -12.657 -3.156 2.033 1.00 0.00 C ATOM 53 O LEU A 4 -12.635 -2.047 2.571 1.00 0.00 O ATOM 54 CB LEU A 4 -11.730 -3.766 -0.262 1.00 0.00 C ATOM 55 CG LEU A 4 -10.749 -2.694 -0.778 1.00 0.00 C ATOM 56 CD1 LEU A 4 -10.023 -1.918 0.335 1.00 0.00 C ATOM 57 CD2 LEU A 4 -9.746 -3.335 -1.753 1.00 0.00 C ATOM 0 H LEU A 4 -12.997 -1.177 0.704 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.717 -3.979 0.353 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.175 -4.470 0.359 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.109 -4.326 -1.117 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.348 -1.947 -1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.352 -1.184 -0.111 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.756 -1.407 0.960 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.446 -2.612 0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.054 -2.575 -2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.188 -4.117 -1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.284 -3.768 -2.596 1.00 0.00 H new ATOM 69 N PRO A 5 -12.468 -4.266 2.753 1.00 0.00 N ATOM 70 CA PRO A 5 -12.367 -4.255 4.203 1.00 0.00 C ATOM 71 C PRO A 5 -11.038 -3.753 4.676 1.00 0.00 C ATOM 72 O PRO A 5 -10.227 -3.283 3.879 1.00 0.00 O ATOM 73 CB PRO A 5 -12.567 -5.727 4.609 1.00 0.00 C ATOM 74 CG PRO A 5 -13.382 -6.301 3.455 1.00 0.00 C ATOM 75 CD PRO A 5 -12.714 -5.628 2.271 1.00 0.00 C ATOM 0 HA PRO A 5 -13.102 -3.585 4.649 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.615 -6.245 4.726 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -13.096 -5.814 5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -13.316 -7.388 3.403 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -14.440 -6.049 3.531 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.787 -6.130 1.993 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -13.356 -5.633 1.390 1.00 0.00 H new ATOM 83 N ASN A 6 -10.831 -3.881 5.999 1.00 0.00 N ATOM 84 CA ASN A 6 -9.688 -3.409 6.750 1.00 0.00 C ATOM 85 C ASN A 6 -8.423 -4.093 6.306 1.00 0.00 C ATOM 86 O ASN A 6 -7.417 -3.435 6.050 1.00 0.00 O ATOM 87 CB ASN A 6 -9.844 -3.657 8.272 1.00 0.00 C ATOM 88 CG ASN A 6 -11.077 -2.903 8.789 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.117 -1.668 8.752 1.00 0.00 O ATOM 90 ND2 ASN A 6 -12.099 -3.673 9.275 1.00 0.00 N ATOM 0 H ASN A 6 -11.511 -4.350 6.597 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.631 -2.337 6.559 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.948 -4.724 8.469 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.951 -3.321 8.800 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.947 -3.230 9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.013 -4.689 9.282 1.00 0.00 H new ATOM 97 N PHE A 7 -8.467 -5.441 6.185 1.00 0.00 N ATOM 98 CA PHE A 7 -7.359 -6.262 5.748 1.00 0.00 C ATOM 99 C PHE A 7 -7.325 -6.316 4.244 1.00 0.00 C ATOM 100 O PHE A 7 -6.339 -6.761 3.659 1.00 0.00 O ATOM 101 CB PHE A 7 -7.470 -7.714 6.271 1.00 0.00 C ATOM 102 CG PHE A 7 -7.475 -7.701 7.777 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.296 -7.419 8.489 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.662 -7.942 8.495 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.301 -7.376 9.888 1.00 0.00 C ATOM 106 CE2 PHE A 7 -8.669 -7.898 9.894 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.488 -7.616 10.592 1.00 0.00 C ATOM 0 H PHE A 7 -9.305 -5.982 6.399 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.452 -5.809 6.148 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.382 -8.179 5.897 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.635 -8.310 5.904 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.378 -7.234 7.951 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.575 -8.163 7.962 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.390 -7.158 10.425 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.585 -8.082 10.435 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.492 -7.584 11.672 1.00 0.00 H new ATOM 117 N GLY A 8 -8.405 -5.822 3.591 1.00 0.00 N ATOM 118 CA GLY A 8 -8.548 -5.751 2.159 1.00 0.00 C ATOM 119 C GLY A 8 -7.658 -4.700 1.559 1.00 0.00 C ATOM 120 O GLY A 8 -7.325 -4.778 0.379 1.00 0.00 O ATOM 0 H GLY A 8 -9.217 -5.455 4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.310 -6.721 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.586 -5.534 1.908 1.00 0.00 H new ATOM 124 N HIS A 9 -7.242 -3.688 2.359 1.00 0.00 N ATOM 125 CA HIS A 9 -6.387 -2.614 1.909 1.00 0.00 C ATOM 126 C HIS A 9 -4.988 -3.103 1.666 1.00 0.00 C ATOM 127 O HIS A 9 -4.354 -2.711 0.693 1.00 0.00 O ATOM 128 CB HIS A 9 -6.295 -1.450 2.922 1.00 0.00 C ATOM 129 CG HIS A 9 -7.617 -0.786 3.183 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.351 -0.928 4.340 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.339 0.049 2.389 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.474 -0.182 4.186 1.00 0.00 C ATOM 133 NE2 HIS A 9 -9.511 0.430 3.018 1.00 0.00 N ATOM 0 H HIS A 9 -7.505 -3.613 3.342 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.844 -2.252 0.988 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.893 -1.827 3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.590 -0.707 2.549 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -8.099 -1.486 5.155 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.039 0.371 1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.249 -0.099 4.934 1.00 0.00 H new ATOM 141 N ILE A 10 -4.488 -3.977 2.562 1.00 0.00 N ATOM 142 CA ILE A 10 -3.107 -4.405 2.620 1.00 0.00 C ATOM 143 C ILE A 10 -2.814 -5.398 1.524 1.00 0.00 C ATOM 144 O ILE A 10 -1.734 -5.394 0.934 1.00 0.00 O ATOM 145 CB ILE A 10 -2.739 -4.976 3.993 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.886 -3.889 5.089 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.291 -5.523 3.996 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.237 -3.890 5.809 1.00 0.00 C ATOM 0 H ILE A 10 -5.067 -4.409 3.282 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.484 -3.524 2.465 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.423 -5.797 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.096 -4.026 5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.732 -2.910 4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.055 -5.922 4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.200 -6.315 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.597 -4.717 3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.251 -3.098 6.558 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.035 -3.720 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.389 -4.853 6.297 1.00 0.00 H new ATOM 160 N GLN A 11 -3.792 -6.270 1.210 1.00 0.00 N ATOM 161 CA GLN A 11 -3.622 -7.322 0.233 1.00 0.00 C ATOM 162 C GLN A 11 -3.795 -6.824 -1.186 1.00 0.00 C ATOM 163 O GLN A 11 -3.599 -7.591 -2.125 1.00 0.00 O ATOM 164 CB GLN A 11 -4.585 -8.507 0.486 1.00 0.00 C ATOM 165 CG GLN A 11 -6.076 -8.155 0.348 1.00 0.00 C ATOM 166 CD GLN A 11 -6.942 -9.350 0.764 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.481 -10.063 -0.090 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.073 -9.558 2.111 1.00 0.00 N ATOM 0 H GLN A 11 -4.718 -6.250 1.637 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.596 -7.672 0.351 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.347 -9.308 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.407 -8.896 1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.312 -7.291 0.969 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.298 -7.877 -0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.605 -8.937 2.771 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.639 -10.334 2.455 1.00 0.00 H new ATOM 177 N VAL A 12 -4.154 -5.527 -1.370 1.00 0.00 N ATOM 178 CA VAL A 12 -4.361 -4.911 -2.663 1.00 0.00 C ATOM 179 C VAL A 12 -3.271 -3.890 -2.887 1.00 0.00 C ATOM 180 O VAL A 12 -2.918 -3.599 -4.027 1.00 0.00 O ATOM 181 CB VAL A 12 -5.755 -4.295 -2.777 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.940 -3.473 -4.072 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.775 -5.453 -2.739 1.00 0.00 C ATOM 0 H VAL A 12 -4.305 -4.885 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.306 -5.671 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.902 -3.600 -1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.948 -3.059 -4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.214 -2.661 -4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.789 -4.118 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.785 -5.051 -2.818 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.588 -6.130 -3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.674 -5.997 -1.800 1.00 0.00 H new ATOM 193 N LYS A 13 -2.690 -3.328 -1.802 1.00 0.00 N ATOM 194 CA LYS A 13 -1.730 -2.242 -1.885 1.00 0.00 C ATOM 195 C LYS A 13 -0.371 -2.666 -2.254 1.00 0.00 C ATOM 196 O LYS A 13 0.435 -1.881 -2.742 1.00 0.00 O ATOM 197 CB LYS A 13 -1.665 -1.384 -0.611 1.00 0.00 C ATOM 198 CG LYS A 13 -0.997 -1.999 0.627 1.00 0.00 C ATOM 199 CD LYS A 13 0.482 -1.615 0.729 1.00 0.00 C ATOM 200 CE LYS A 13 1.263 -2.399 1.789 1.00 0.00 C ATOM 201 NZ LYS A 13 0.724 -2.149 3.145 1.00 0.00 N ATOM 0 H LYS A 13 -2.886 -3.628 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.121 -1.630 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.138 -0.461 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.684 -1.107 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.521 -1.668 1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.088 -3.084 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.954 -1.769 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.555 -0.551 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.214 -3.465 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.315 -2.114 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.272 -2.693 3.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.793 -1.135 3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.273 -2.444 3.182 1.00 0.00 H new ATOM 215 N VAL A 14 -0.111 -3.952 -2.040 1.00 0.00 N ATOM 216 CA VAL A 14 1.093 -4.623 -2.430 1.00 0.00 C ATOM 217 C VAL A 14 1.225 -4.646 -3.927 1.00 0.00 C ATOM 218 O VAL A 14 2.307 -4.511 -4.497 1.00 0.00 O ATOM 219 CB VAL A 14 1.059 -6.037 -1.876 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.142 -6.897 -2.341 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.399 -6.731 -2.150 1.00 0.00 C ATOM 0 H VAL A 14 -0.772 -4.569 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 14 1.956 -4.091 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 14 0.905 -5.939 -0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.076 -7.888 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.072 -6.420 -2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.125 -6.989 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.372 -7.745 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.576 -6.768 -3.225 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.203 -6.174 -1.669 1.00 0.00 H new ATOM 231 N PHE A 15 0.050 -4.784 -4.551 1.00 0.00 N ATOM 232 CA PHE A 15 -0.148 -4.895 -5.983 1.00 0.00 C ATOM 233 C PHE A 15 -0.163 -3.527 -6.606 1.00 0.00 C ATOM 234 O PHE A 15 0.164 -3.381 -7.783 1.00 0.00 O ATOM 235 CB PHE A 15 -1.459 -5.613 -6.398 1.00 0.00 C ATOM 236 CG PHE A 15 -1.399 -7.079 -6.065 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.470 -7.918 -6.706 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.290 -7.643 -5.137 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.411 -9.284 -6.403 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.237 -9.010 -4.833 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.293 -9.830 -5.463 1.00 0.00 C ATOM 0 H PHE A 15 -0.829 -4.822 -4.035 1.00 0.00 H new ATOM 0 HA PHE A 15 0.685 -5.502 -6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.306 -5.155 -5.888 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.625 -5.486 -7.468 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.205 -7.504 -7.440 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.024 -7.016 -4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.314 -9.916 -6.894 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.924 -9.431 -4.113 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.245 -10.882 -5.224 1.00 0.00 H new ATOM 251 N ASN A 16 -0.514 -2.484 -5.813 1.00 0.00 N ATOM 252 CA ASN A 16 -0.468 -1.101 -6.224 1.00 0.00 C ATOM 253 C ASN A 16 0.984 -0.690 -6.299 1.00 0.00 C ATOM 254 O ASN A 16 1.406 -0.051 -7.261 1.00 0.00 O ATOM 255 CB ASN A 16 -1.244 -0.187 -5.233 1.00 0.00 C ATOM 256 CG ASN A 16 -1.402 1.247 -5.762 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.810 2.186 -5.216 1.00 0.00 O ATOM 258 ND2 ASN A 16 -2.224 1.401 -6.843 1.00 0.00 N ATOM 0 H ASN A 16 -0.840 -2.607 -4.855 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.948 -0.991 -7.197 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.230 -0.613 -5.045 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.720 -0.164 -4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.375 2.328 -7.241 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.686 0.589 -7.252 1.00 0.00 H new ATOM 265 N HIS A 17 1.784 -1.099 -5.281 1.00 0.00 N ATOM 266 CA HIS A 17 3.185 -0.890 -5.167 1.00 0.00 C ATOM 267 C HIS A 17 3.932 -1.869 -6.043 1.00 0.00 C ATOM 268 O HIS A 17 3.340 -2.585 -6.851 1.00 0.00 O ATOM 269 CB HIS A 17 3.681 -1.029 -3.707 1.00 0.00 C ATOM 270 CG HIS A 17 2.973 -0.126 -2.732 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.126 -0.223 -1.365 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.122 0.921 -2.933 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.363 0.754 -0.814 1.00 0.00 C ATOM 274 NE2 HIS A 17 1.734 1.472 -1.724 1.00 0.00 N ATOM 0 H HIS A 17 1.408 -1.614 -4.485 1.00 0.00 H new ATOM 0 HA HIS A 17 3.383 0.131 -5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.553 -2.063 -3.387 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.749 -0.815 -3.675 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.796 1.271 -3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.280 0.924 0.249 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.102 2.258 -1.571 1.00 0.00 H new ATOM 282 N GLY A 18 5.273 -1.921 -5.880 1.00 0.00 N ATOM 283 CA GLY A 18 6.124 -2.864 -6.557 1.00 0.00 C ATOM 284 C GLY A 18 6.945 -3.518 -5.496 1.00 0.00 C ATOM 285 O GLY A 18 8.169 -3.586 -5.600 1.00 0.00 O ATOM 0 H GLY A 18 5.780 -1.290 -5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.533 -3.600 -7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.759 -2.362 -7.287 1.00 0.00 H new ATOM 289 N GLU A 19 6.264 -4.019 -4.437 1.00 0.00 N ATOM 290 CA GLU A 19 6.886 -4.683 -3.320 1.00 0.00 C ATOM 291 C GLU A 19 6.562 -6.138 -3.459 1.00 0.00 C ATOM 292 O GLU A 19 5.782 -6.701 -2.693 1.00 0.00 O ATOM 293 CB GLU A 19 6.385 -4.154 -1.953 1.00 0.00 C ATOM 294 CG GLU A 19 6.736 -2.674 -1.703 1.00 0.00 C ATOM 295 CD GLU A 19 8.252 -2.477 -1.720 1.00 0.00 C ATOM 296 OE1 GLU A 19 8.939 -3.073 -0.847 1.00 0.00 O ATOM 297 OE2 GLU A 19 8.744 -1.729 -2.608 1.00 0.00 O ATOM 0 H GLU A 19 5.249 -3.960 -4.356 1.00 0.00 H new ATOM 0 HA GLU A 19 7.960 -4.496 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.303 -4.277 -1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 19 6.816 -4.761 -1.157 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.273 -2.050 -2.467 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.332 -2.355 -0.742 1.00 0.00 H new ATOM 304 N HIS A 20 7.180 -6.771 -4.480 1.00 0.00 N ATOM 305 CA HIS A 20 7.017 -8.165 -4.789 1.00 0.00 C ATOM 306 C HIS A 20 8.406 -8.720 -4.689 1.00 0.00 C ATOM 307 O HIS A 20 8.946 -8.830 -3.588 1.00 0.00 O ATOM 308 CB HIS A 20 6.400 -8.391 -6.190 1.00 0.00 C ATOM 309 CG HIS A 20 5.018 -7.808 -6.288 1.00 0.00 C ATOM 310 ND1 HIS A 20 4.742 -6.498 -6.626 1.00 0.00 N ATOM 311 CD2 HIS A 20 3.815 -8.380 -6.015 1.00 0.00 C ATOM 312 CE1 HIS A 20 3.397 -6.350 -6.546 1.00 0.00 C ATOM 313 NE2 HIS A 20 2.792 -7.462 -6.176 1.00 0.00 N ATOM 0 H HIS A 20 7.819 -6.293 -5.115 1.00 0.00 H new ATOM 0 HA HIS A 20 6.320 -8.658 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 20 7.041 -7.939 -6.947 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.360 -9.459 -6.403 1.00 0.00 H new ATOM 0 HD2 HIS A 20 3.677 -9.408 -5.714 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.880 -5.427 -6.761 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.792 -7.612 -6.039 1.00 0.00 H new ATOM 321 N ILE A 21 9.038 -9.049 -5.842 1.00 0.00 N ATOM 322 CA ILE A 21 10.422 -9.406 -5.926 1.00 0.00 C ATOM 323 C ILE A 21 11.205 -8.132 -6.058 1.00 0.00 C ATOM 324 O ILE A 21 10.648 -7.070 -6.337 1.00 0.00 O ATOM 325 CB ILE A 21 10.715 -10.370 -7.070 1.00 0.00 C ATOM 326 CG1 ILE A 21 10.161 -9.955 -8.462 1.00 0.00 C ATOM 327 CG2 ILE A 21 10.156 -11.744 -6.637 1.00 0.00 C ATOM 328 CD1 ILE A 21 11.004 -8.926 -9.227 1.00 0.00 C ATOM 0 H ILE A 21 8.563 -9.065 -6.745 1.00 0.00 H new ATOM 0 HA ILE A 21 10.714 -9.944 -5.024 1.00 0.00 H new ATOM 0 HB ILE A 21 11.793 -10.382 -7.230 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.065 -10.850 -9.077 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.158 -9.550 -8.329 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.340 -12.476 -7.424 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.650 -12.065 -5.720 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.083 -11.662 -6.461 1.00 0.00 H new ATOM 0 HD11 ILE A 21 10.530 -8.706 -10.184 1.00 0.00 H new ATOM 0 HD12 ILE A 21 11.080 -8.010 -8.641 1.00 0.00 H new ATOM 0 HD13 ILE A 21 12.001 -9.330 -9.401 1.00 0.00 H new ATOM 340 N HIS A 22 12.529 -8.225 -5.826 1.00 0.00 N ATOM 341 CA HIS A 22 13.418 -7.096 -5.908 1.00 0.00 C ATOM 342 C HIS A 22 14.678 -7.587 -6.560 1.00 0.00 C ATOM 343 O HIS A 22 15.766 -7.081 -6.283 1.00 0.00 O ATOM 344 CB HIS A 22 13.721 -6.497 -4.515 1.00 0.00 C ATOM 345 CG HIS A 22 12.469 -5.986 -3.850 1.00 0.00 C ATOM 346 ND1 HIS A 22 11.786 -4.857 -4.251 1.00 0.00 N ATOM 347 CD2 HIS A 22 11.722 -6.533 -2.852 1.00 0.00 C ATOM 348 CE1 HIS A 22 10.674 -4.776 -3.478 1.00 0.00 C ATOM 349 NE2 HIS A 22 10.592 -5.771 -2.616 1.00 0.00 N ATOM 0 H HIS A 22 12.994 -9.098 -5.577 1.00 0.00 H new ATOM 0 HA HIS A 22 12.956 -6.296 -6.487 1.00 0.00 H new ATOM 0 HB2 HIS A 22 14.186 -7.255 -3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 22 14.439 -5.683 -4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 22 11.976 -7.437 -2.318 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.940 -3.988 -3.559 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.858 -5.941 -1.928 1.00 0.00 H new ATOM 357 N HIS A 23 14.529 -8.580 -7.473 1.00 0.00 N ATOM 358 CA HIS A 23 15.579 -9.150 -8.286 1.00 0.00 C ATOM 359 C HIS A 23 16.676 -9.784 -7.412 1.00 0.00 C ATOM 360 O HIS A 23 16.332 -10.706 -6.626 1.00 0.00 O ATOM 361 CB HIS A 23 16.165 -8.173 -9.340 1.00 0.00 C ATOM 362 CG HIS A 23 15.140 -7.672 -10.323 1.00 0.00 C ATOM 363 ND1 HIS A 23 14.179 -6.719 -10.047 1.00 0.00 N ATOM 364 CD2 HIS A 23 14.927 -8.042 -11.616 1.00 0.00 C ATOM 365 CE1 HIS A 23 13.444 -6.565 -11.177 1.00 0.00 C ATOM 366 NE2 HIS A 23 13.860 -7.347 -12.155 1.00 0.00 N ATOM 367 OXT HIS A 23 17.858 -9.360 -7.517 1.00 0.00 O ATOM 0 H HIS A 23 13.622 -9.010 -7.654 1.00 0.00 H new ATOM 0 HA HIS A 23 15.109 -9.941 -8.870 1.00 0.00 H new ATOM 0 HB2 HIS A 23 16.613 -7.322 -8.827 1.00 0.00 H new ATOM 0 HB3 HIS A 23 16.966 -8.674 -9.884 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.512 -8.778 -12.148 1.00 0.00 H new ATOM 0 HE1 HIS A 23 12.613 -5.881 -11.266 1.00 0.00 H new ATOM 0 HE2 HIS A 23 13.479 -7.422 -13.098 1.00 0.00 H new TER 375 HIS A 23