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+ 138:sc= 0.116 (180deg=0.000266) USER MOD Single : A 6 ASN : amide:sc= -0.155 X(o=-0.16,f=0.34) USER MOD Single : A 9 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.029) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 166:sc=-0.00698 (180deg=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.257 X(o=-0.26,f=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.00048) USER MOD Single : A 23 HIS : no HD1:sc=-0.00425 X(o=-0.0042,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -22.796 0.236 3.492 1.00 0.00 N ATOM 2 CA PHE A 1 -21.883 -0.843 3.964 1.00 0.00 C ATOM 3 C PHE A 1 -22.336 -1.390 5.284 1.00 0.00 C ATOM 4 O PHE A 1 -23.159 -0.795 5.982 1.00 0.00 O ATOM 5 CB PHE A 1 -20.424 -0.332 4.130 1.00 0.00 C ATOM 6 CG PHE A 1 -19.796 0.000 2.802 1.00 0.00 C ATOM 7 CD1 PHE A 1 -19.316 -1.028 1.971 1.00 0.00 C ATOM 8 CD2 PHE A 1 -19.664 1.334 2.379 1.00 0.00 C ATOM 9 CE1 PHE A 1 -18.714 -0.728 0.743 1.00 0.00 C ATOM 10 CE2 PHE A 1 -19.063 1.637 1.151 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.586 0.605 0.333 1.00 0.00 C ATOM 0 H1 PHE A 1 -22.235 1.016 3.094 1.00 0.00 H new ATOM 0 H2 PHE A 1 -23.431 -0.142 2.760 1.00 0.00 H new ATOM 0 H3 PHE A 1 -23.360 0.588 4.292 1.00 0.00 H new ATOM 0 HA PHE A 1 -21.910 -1.623 3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -20.418 0.553 4.767 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -19.827 -1.092 4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -19.413 -2.058 2.283 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -20.030 2.133 3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -18.348 -1.525 0.112 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.967 2.665 0.835 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.120 0.837 -0.613 1.00 0.00 H new ATOM 23 N GLU A 2 -21.783 -2.568 5.647 1.00 0.00 N ATOM 24 CA GLU A 2 -22.038 -3.235 6.898 1.00 0.00 C ATOM 25 C GLU A 2 -20.838 -2.996 7.766 1.00 0.00 C ATOM 26 O GLU A 2 -20.960 -2.485 8.879 1.00 0.00 O ATOM 27 CB GLU A 2 -22.239 -4.762 6.726 1.00 0.00 C ATOM 28 CG GLU A 2 -23.440 -5.136 5.836 1.00 0.00 C ATOM 29 CD GLU A 2 -24.740 -4.600 6.437 1.00 0.00 C ATOM 30 OE1 GLU A 2 -25.093 -5.032 7.566 1.00 0.00 O ATOM 31 OE2 GLU A 2 -25.397 -3.753 5.773 1.00 0.00 O ATOM 0 H GLU A 2 -21.133 -3.077 5.047 1.00 0.00 H new ATOM 0 HA GLU A 2 -22.957 -2.841 7.333 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -21.334 -5.192 6.298 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -22.372 -5.214 7.709 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.300 -4.727 4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.500 -6.219 5.732 1.00 0.00 H new ATOM 38 N ASP A 3 -19.645 -3.365 7.252 1.00 0.00 N ATOM 39 CA ASP A 3 -18.400 -3.258 7.951 1.00 0.00 C ATOM 40 C ASP A 3 -17.356 -3.433 6.887 1.00 0.00 C ATOM 41 O ASP A 3 -17.189 -4.506 6.310 1.00 0.00 O ATOM 42 CB ASP A 3 -18.175 -4.229 9.159 1.00 0.00 C ATOM 43 CG ASP A 3 -18.465 -5.726 8.936 1.00 0.00 C ATOM 44 OD1 ASP A 3 -18.971 -6.126 7.856 1.00 0.00 O ATOM 45 OD2 ASP A 3 -18.175 -6.499 9.890 1.00 0.00 O ATOM 0 H ASP A 3 -19.547 -3.752 6.314 1.00 0.00 H new ATOM 0 HA ASP A 3 -18.364 -2.293 8.457 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.138 -4.132 9.479 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -18.797 -3.886 9.986 1.00 0.00 H new ATOM 50 N LEU A 4 -16.640 -2.330 6.590 1.00 0.00 N ATOM 51 CA LEU A 4 -15.604 -2.273 5.585 1.00 0.00 C ATOM 52 C LEU A 4 -14.354 -2.923 6.133 1.00 0.00 C ATOM 53 O LEU A 4 -14.198 -2.965 7.354 1.00 0.00 O ATOM 54 CB LEU A 4 -15.230 -0.828 5.148 1.00 0.00 C ATOM 55 CG LEU A 4 -16.379 -0.008 4.511 1.00 0.00 C ATOM 56 CD1 LEU A 4 -17.265 0.706 5.552 1.00 0.00 C ATOM 57 CD2 LEU A 4 -15.823 1.012 3.497 1.00 0.00 C ATOM 0 H LEU A 4 -16.784 -1.439 7.066 1.00 0.00 H new ATOM 0 HA LEU A 4 -15.998 -2.790 4.710 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.860 -0.287 6.019 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -14.408 -0.884 4.435 1.00 0.00 H new ATOM 0 HG LEU A 4 -17.016 -0.726 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -18.050 1.263 5.041 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -17.716 -0.033 6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.655 1.394 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -16.647 1.578 3.061 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -15.142 1.695 4.004 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.287 0.485 2.708 1.00 0.00 H new ATOM 69 N PRO A 5 -13.444 -3.456 5.314 1.00 0.00 N ATOM 70 CA PRO A 5 -12.309 -4.223 5.792 1.00 0.00 C ATOM 71 C PRO A 5 -11.228 -3.326 6.319 1.00 0.00 C ATOM 72 O PRO A 5 -11.384 -2.106 6.356 1.00 0.00 O ATOM 73 CB PRO A 5 -11.807 -4.984 4.548 1.00 0.00 C ATOM 74 CG PRO A 5 -13.004 -4.973 3.599 1.00 0.00 C ATOM 75 CD PRO A 5 -13.572 -3.589 3.864 1.00 0.00 C ATOM 0 HA PRO A 5 -12.585 -4.885 6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.941 -4.494 4.103 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -11.505 -6.001 4.797 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -12.707 -5.104 2.559 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.719 -5.763 3.828 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -13.014 -2.815 3.336 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.610 -3.510 3.541 1.00 0.00 H new ATOM 83 N ASN A 6 -10.115 -3.961 6.713 1.00 0.00 N ATOM 84 CA ASN A 6 -8.919 -3.323 7.183 1.00 0.00 C ATOM 85 C ASN A 6 -7.820 -3.933 6.364 1.00 0.00 C ATOM 86 O ASN A 6 -7.116 -3.237 5.634 1.00 0.00 O ATOM 87 CB ASN A 6 -8.685 -3.579 8.698 1.00 0.00 C ATOM 88 CG ASN A 6 -7.468 -2.802 9.222 1.00 0.00 C ATOM 89 OD1 ASN A 6 -6.510 -3.388 9.737 1.00 0.00 O ATOM 90 ND2 ASN A 6 -7.533 -1.446 9.066 1.00 0.00 N ATOM 0 H ASN A 6 -10.041 -4.978 6.705 1.00 0.00 H new ATOM 0 HA ASN A 6 -8.972 -2.240 7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.573 -3.286 9.258 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.538 -4.645 8.869 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.762 -0.859 9.383 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.353 -1.021 8.632 1.00 0.00 H new ATOM 97 N PHE A 7 -7.672 -5.274 6.472 1.00 0.00 N ATOM 98 CA PHE A 7 -6.614 -6.040 5.856 1.00 0.00 C ATOM 99 C PHE A 7 -6.986 -6.437 4.450 1.00 0.00 C ATOM 100 O PHE A 7 -6.186 -7.059 3.755 1.00 0.00 O ATOM 101 CB PHE A 7 -6.303 -7.338 6.640 1.00 0.00 C ATOM 102 CG PHE A 7 -5.831 -6.991 8.026 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.528 -6.503 8.228 1.00 0.00 C ATOM 104 CD2 PHE A 7 -6.684 -7.132 9.135 1.00 0.00 C ATOM 105 CE1 PHE A 7 -4.087 -6.157 9.510 1.00 0.00 C ATOM 106 CE2 PHE A 7 -6.245 -6.788 10.419 1.00 0.00 C ATOM 107 CZ PHE A 7 -4.946 -6.300 10.607 1.00 0.00 C ATOM 0 H PHE A 7 -8.317 -5.851 7.012 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.735 -5.395 5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.194 -7.964 6.695 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.539 -7.915 6.119 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.861 -6.394 7.386 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.686 -7.509 8.995 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.085 -5.780 9.654 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -6.908 -6.899 11.264 1.00 0.00 H new ATOM 0 HZ PHE A 7 -4.607 -6.034 11.597 1.00 0.00 H new ATOM 117 N GLY A 8 -8.205 -6.061 3.992 1.00 0.00 N ATOM 118 CA GLY A 8 -8.673 -6.306 2.649 1.00 0.00 C ATOM 119 C GLY A 8 -8.116 -5.267 1.720 1.00 0.00 C ATOM 120 O GLY A 8 -7.889 -5.542 0.544 1.00 0.00 O ATOM 0 H GLY A 8 -8.886 -5.572 4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.367 -7.300 2.323 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.762 -6.283 2.624 1.00 0.00 H new ATOM 124 N HIS A 9 -7.870 -4.043 2.247 1.00 0.00 N ATOM 125 CA HIS A 9 -7.279 -2.942 1.523 1.00 0.00 C ATOM 126 C HIS A 9 -5.796 -3.144 1.383 1.00 0.00 C ATOM 127 O HIS A 9 -5.193 -2.715 0.402 1.00 0.00 O ATOM 128 CB HIS A 9 -7.499 -1.595 2.245 1.00 0.00 C ATOM 129 CG HIS A 9 -8.955 -1.308 2.473 1.00 0.00 C ATOM 130 ND1 HIS A 9 -9.624 -1.517 3.660 1.00 0.00 N ATOM 131 CD2 HIS A 9 -9.888 -0.849 1.598 1.00 0.00 C ATOM 132 CE1 HIS A 9 -10.917 -1.166 3.444 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.126 -0.756 2.208 1.00 0.00 N ATOM 0 H HIS A 9 -8.091 -3.810 3.215 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.764 -2.915 0.547 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.978 -1.608 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.060 -0.791 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -9.690 -0.592 0.568 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.688 -1.217 4.199 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.004 -0.441 1.795 1.00 0.00 H new ATOM 141 N ILE A 10 -5.190 -3.829 2.381 1.00 0.00 N ATOM 142 CA ILE A 10 -3.780 -4.135 2.468 1.00 0.00 C ATOM 143 C ILE A 10 -3.435 -5.220 1.477 1.00 0.00 C ATOM 144 O ILE A 10 -2.337 -5.266 0.922 1.00 0.00 O ATOM 145 CB ILE A 10 -3.400 -4.509 3.887 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.628 -3.234 4.738 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.948 -5.043 3.957 1.00 0.00 C ATOM 148 CD1 ILE A 10 -3.049 -3.308 6.143 1.00 0.00 C ATOM 0 H ILE A 10 -5.715 -4.192 3.177 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.198 -3.250 2.211 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.009 -5.327 4.273 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.187 -2.382 4.220 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.699 -3.045 4.808 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.705 -5.303 4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.855 -5.928 3.328 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.260 -4.274 3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.253 -2.376 6.670 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.507 -4.137 6.682 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.972 -3.464 6.085 1.00 0.00 H new ATOM 160 N GLN A 11 -4.410 -6.111 1.214 1.00 0.00 N ATOM 161 CA GLN A 11 -4.297 -7.230 0.320 1.00 0.00 C ATOM 162 C GLN A 11 -4.230 -6.777 -1.118 1.00 0.00 C ATOM 163 O GLN A 11 -3.622 -7.447 -1.951 1.00 0.00 O ATOM 164 CB GLN A 11 -5.468 -8.221 0.581 1.00 0.00 C ATOM 165 CG GLN A 11 -6.225 -8.769 -0.642 1.00 0.00 C ATOM 166 CD GLN A 11 -7.363 -9.683 -0.176 1.00 0.00 C ATOM 167 OE1 GLN A 11 -8.533 -9.280 -0.177 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.001 -10.938 0.232 1.00 0.00 N ATOM 0 H GLN A 11 -5.330 -6.049 1.649 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.362 -7.756 0.514 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.072 -9.070 1.139 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -6.191 -7.724 1.228 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.626 -7.945 -1.233 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.542 -9.322 -1.287 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.020 -11.218 0.212 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.712 -11.594 0.556 1.00 0.00 H new ATOM 177 N VAL A 12 -4.833 -5.606 -1.432 1.00 0.00 N ATOM 178 CA VAL A 12 -4.840 -5.051 -2.764 1.00 0.00 C ATOM 179 C VAL A 12 -3.589 -4.247 -2.979 1.00 0.00 C ATOM 180 O VAL A 12 -2.968 -4.370 -4.028 1.00 0.00 O ATOM 181 CB VAL A 12 -6.065 -4.191 -3.054 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.983 -3.576 -4.472 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.320 -5.080 -2.921 1.00 0.00 C ATOM 0 H VAL A 12 -5.326 -5.032 -0.748 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.880 -5.891 -3.457 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.113 -3.366 -2.343 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.868 -2.967 -4.656 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.092 -2.953 -4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.932 -4.374 -5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.210 -4.485 -3.124 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.261 -5.901 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.376 -5.482 -1.909 1.00 0.00 H new ATOM 193 N LYS A 13 -3.208 -3.408 -1.989 1.00 0.00 N ATOM 194 CA LYS A 13 -2.301 -2.275 -2.139 1.00 0.00 C ATOM 195 C LYS A 13 -0.893 -2.603 -2.468 1.00 0.00 C ATOM 196 O LYS A 13 -0.148 -1.783 -3.005 1.00 0.00 O ATOM 197 CB LYS A 13 -2.334 -1.337 -0.920 1.00 0.00 C ATOM 198 CG LYS A 13 -1.729 -1.868 0.384 1.00 0.00 C ATOM 199 CD LYS A 13 -0.259 -1.471 0.534 1.00 0.00 C ATOM 200 CE LYS A 13 0.475 -2.203 1.664 1.00 0.00 C ATOM 201 NZ LYS A 13 0.574 -3.655 1.386 1.00 0.00 N ATOM 0 H LYS A 13 -3.543 -3.516 -1.032 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.701 -1.769 -3.017 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.812 -0.418 -1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.373 -1.069 -0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.297 -1.483 1.231 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.816 -2.954 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.257 -1.666 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.200 -0.397 0.713 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.474 -1.784 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.052 -2.045 2.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.267 -4.085 2.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.355 -4.100 1.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.879 -3.800 0.402 1.00 0.00 H new ATOM 215 N VAL A 14 -0.532 -3.846 -2.154 1.00 0.00 N ATOM 216 CA VAL A 14 0.729 -4.486 -2.395 1.00 0.00 C ATOM 217 C VAL A 14 1.139 -4.458 -3.843 1.00 0.00 C ATOM 218 O VAL A 14 2.316 -4.414 -4.195 1.00 0.00 O ATOM 219 CB VAL A 14 0.599 -5.923 -1.924 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.465 -6.755 -2.680 1.00 0.00 C ATOM 221 CG2 VAL A 14 1.974 -6.600 -1.942 1.00 0.00 C ATOM 0 H VAL A 14 -1.184 -4.474 -1.683 1.00 0.00 H new ATOM 0 HA VAL A 14 1.505 -3.946 -1.853 1.00 0.00 H new ATOM 0 HB VAL A 14 0.226 -5.882 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.489 -7.768 -2.277 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.444 -6.292 -2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.213 -6.792 -3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.876 -7.631 -1.603 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.372 -6.588 -2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.653 -6.063 -1.279 1.00 0.00 H new ATOM 231 N PHE A 15 0.099 -4.472 -4.689 1.00 0.00 N ATOM 232 CA PHE A 15 0.130 -4.521 -6.142 1.00 0.00 C ATOM 233 C PHE A 15 0.911 -3.384 -6.753 1.00 0.00 C ATOM 234 O PHE A 15 1.615 -3.554 -7.747 1.00 0.00 O ATOM 235 CB PHE A 15 -1.285 -4.655 -6.803 1.00 0.00 C ATOM 236 CG PHE A 15 -2.094 -3.395 -7.093 1.00 0.00 C ATOM 237 CD1 PHE A 15 -2.292 -2.371 -6.146 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.706 -3.256 -8.355 1.00 0.00 C ATOM 239 CE1 PHE A 15 -3.061 -1.243 -6.449 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.478 -2.130 -8.663 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.656 -1.122 -7.709 1.00 0.00 C ATOM 0 H PHE A 15 -0.858 -4.447 -4.338 1.00 0.00 H new ATOM 0 HA PHE A 15 0.664 -5.444 -6.369 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.157 -5.187 -7.746 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.890 -5.292 -6.157 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.842 -2.459 -5.168 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.577 -4.031 -9.096 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.195 -0.466 -5.711 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.936 -2.039 -9.637 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.251 -0.252 -7.945 1.00 0.00 H new ATOM 251 N ASN A 16 0.786 -2.196 -6.127 1.00 0.00 N ATOM 252 CA ASN A 16 1.391 -0.957 -6.536 1.00 0.00 C ATOM 253 C ASN A 16 2.851 -0.999 -6.179 1.00 0.00 C ATOM 254 O ASN A 16 3.702 -0.669 -7.002 1.00 0.00 O ATOM 255 CB ASN A 16 0.704 0.245 -5.832 1.00 0.00 C ATOM 256 CG ASN A 16 1.188 1.587 -6.405 1.00 0.00 C ATOM 257 OD1 ASN A 16 0.916 1.905 -7.569 1.00 0.00 O ATOM 258 ND2 ASN A 16 1.921 2.376 -5.563 1.00 0.00 N ATOM 0 H ASN A 16 0.226 -2.093 -5.280 1.00 0.00 H new ATOM 0 HA ASN A 16 1.272 -0.830 -7.612 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.377 0.167 -5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.912 0.209 -4.763 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.273 3.277 -5.886 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.116 2.064 -4.612 1.00 0.00 H new ATOM 265 N HIS A 17 3.158 -1.417 -4.927 1.00 0.00 N ATOM 266 CA HIS A 17 4.464 -1.443 -4.340 1.00 0.00 C ATOM 267 C HIS A 17 5.435 -2.309 -5.093 1.00 0.00 C ATOM 268 O HIS A 17 6.579 -1.921 -5.319 1.00 0.00 O ATOM 269 CB HIS A 17 4.436 -1.889 -2.860 1.00 0.00 C ATOM 270 CG HIS A 17 3.619 -0.977 -1.982 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.408 -1.205 -0.639 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.999 0.206 -2.255 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.680 -0.160 -0.174 1.00 0.00 C ATOM 274 NE2 HIS A 17 2.404 0.719 -1.117 1.00 0.00 N ATOM 0 H HIS A 17 2.441 -1.758 -4.287 1.00 0.00 H new ATOM 0 HA HIS A 17 4.810 -0.411 -4.397 1.00 0.00 H new ATOM 0 HB2 HIS A 17 4.032 -2.900 -2.799 1.00 0.00 H new ATOM 0 HB3 HIS A 17 5.457 -1.930 -2.480 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.976 0.678 -3.226 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.362 -0.059 0.853 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.871 1.584 -1.027 1.00 0.00 H new ATOM 282 N GLY A 18 4.975 -3.502 -5.510 1.00 0.00 N ATOM 283 CA GLY A 18 5.806 -4.410 -6.246 1.00 0.00 C ATOM 284 C GLY A 18 4.950 -5.501 -6.798 1.00 0.00 C ATOM 285 O GLY A 18 4.155 -5.272 -7.707 1.00 0.00 O ATOM 0 H GLY A 18 4.028 -3.840 -5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 18 6.317 -3.885 -7.053 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.578 -4.826 -5.598 1.00 0.00 H new ATOM 289 N GLU A 19 5.153 -6.730 -6.261 1.00 0.00 N ATOM 290 CA GLU A 19 4.682 -7.996 -6.784 1.00 0.00 C ATOM 291 C GLU A 19 5.373 -8.280 -8.089 1.00 0.00 C ATOM 292 O GLU A 19 4.841 -7.984 -9.158 1.00 0.00 O ATOM 293 CB GLU A 19 3.150 -8.187 -6.923 1.00 0.00 C ATOM 294 CG GLU A 19 2.397 -8.027 -5.593 1.00 0.00 C ATOM 295 CD GLU A 19 0.955 -8.506 -5.755 1.00 0.00 C ATOM 296 OE1 GLU A 19 0.237 -7.953 -6.631 1.00 0.00 O ATOM 297 OE2 GLU A 19 0.552 -9.433 -5.003 1.00 0.00 O ATOM 0 H GLU A 19 5.685 -6.849 -5.399 1.00 0.00 H new ATOM 0 HA GLU A 19 4.945 -8.721 -6.014 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.764 -7.464 -7.641 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.949 -9.178 -7.330 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.895 -8.600 -4.811 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.410 -6.983 -5.280 1.00 0.00 H new ATOM 304 N HIS A 20 6.606 -8.840 -7.989 1.00 0.00 N ATOM 305 CA HIS A 20 7.526 -9.080 -9.078 1.00 0.00 C ATOM 306 C HIS A 20 8.057 -7.754 -9.556 1.00 0.00 C ATOM 307 O HIS A 20 8.802 -7.089 -8.835 1.00 0.00 O ATOM 308 CB HIS A 20 6.998 -9.971 -10.238 1.00 0.00 C ATOM 309 CG HIS A 20 6.588 -11.348 -9.787 1.00 0.00 C ATOM 310 ND1 HIS A 20 5.410 -11.643 -9.133 1.00 0.00 N ATOM 311 CD2 HIS A 20 7.252 -12.531 -9.902 1.00 0.00 C ATOM 312 CE1 HIS A 20 5.421 -12.977 -8.888 1.00 0.00 C ATOM 313 NE2 HIS A 20 6.518 -13.558 -9.336 1.00 0.00 N ATOM 0 H HIS A 20 6.983 -9.144 -7.091 1.00 0.00 H new ATOM 0 HA HIS A 20 8.333 -9.693 -8.677 1.00 0.00 H new ATOM 0 HB2 HIS A 20 6.145 -9.480 -10.706 1.00 0.00 H new ATOM 0 HB3 HIS A 20 7.772 -10.060 -11.000 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.218 -12.651 -10.370 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.624 -13.503 -8.384 1.00 0.00 H new ATOM 0 HE2 HIS A 20 6.769 -14.545 -9.278 1.00 0.00 H new ATOM 321 N ILE A 21 7.661 -7.329 -10.779 1.00 0.00 N ATOM 322 CA ILE A 21 8.005 -6.059 -11.352 1.00 0.00 C ATOM 323 C ILE A 21 6.966 -5.051 -10.926 1.00 0.00 C ATOM 324 O ILE A 21 5.969 -5.391 -10.291 1.00 0.00 O ATOM 325 CB ILE A 21 8.090 -6.136 -12.871 1.00 0.00 C ATOM 326 CG1 ILE A 21 6.819 -6.765 -13.500 1.00 0.00 C ATOM 327 CG2 ILE A 21 9.379 -6.911 -13.223 1.00 0.00 C ATOM 328 CD1 ILE A 21 6.805 -6.719 -15.031 1.00 0.00 C ATOM 0 H ILE A 21 7.076 -7.897 -11.392 1.00 0.00 H new ATOM 0 HA ILE A 21 8.990 -5.757 -10.996 1.00 0.00 H new ATOM 0 HB ILE A 21 8.138 -5.134 -13.297 1.00 0.00 H new ATOM 0 HG12 ILE A 21 6.739 -7.802 -13.175 1.00 0.00 H new ATOM 0 HG13 ILE A 21 5.940 -6.243 -13.121 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.474 -6.986 -14.306 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.243 -6.383 -12.819 1.00 0.00 H new ATOM 0 HG23 ILE A 21 9.331 -7.911 -12.793 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.887 -7.176 -15.400 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.854 -5.682 -15.364 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.664 -7.266 -15.419 1.00 0.00 H new ATOM 340 N HIS A 22 7.205 -3.763 -11.263 1.00 0.00 N ATOM 341 CA HIS A 22 6.350 -2.662 -10.889 1.00 0.00 C ATOM 342 C HIS A 22 5.214 -2.550 -11.864 1.00 0.00 C ATOM 343 O HIS A 22 4.074 -2.293 -11.478 1.00 0.00 O ATOM 344 CB HIS A 22 7.126 -1.321 -10.877 1.00 0.00 C ATOM 345 CG HIS A 22 6.299 -0.144 -10.437 1.00 0.00 C ATOM 346 ND1 HIS A 22 5.807 0.024 -9.160 1.00 0.00 N ATOM 347 CD2 HIS A 22 5.834 0.915 -11.156 1.00 0.00 C ATOM 348 CE1 HIS A 22 5.078 1.168 -9.171 1.00 0.00 C ATOM 349 NE2 HIS A 22 5.064 1.744 -10.358 1.00 0.00 N ATOM 0 H HIS A 22 8.016 -3.477 -11.812 1.00 0.00 H new ATOM 0 HA HIS A 22 5.975 -2.860 -9.885 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.987 -1.416 -10.215 1.00 0.00 H new ATOM 0 HB3 HIS A 22 7.513 -1.127 -11.877 1.00 0.00 H new ATOM 0 HD2 HIS A 22 6.038 1.085 -12.203 1.00 0.00 H new ATOM 0 HE1 HIS A 22 4.567 1.563 -8.306 1.00 0.00 H new ATOM 0 HE2 HIS A 22 4.592 2.607 -10.627 1.00 0.00 H new ATOM 357 N HIS A 23 5.529 -2.739 -13.162 1.00 0.00 N ATOM 358 CA HIS A 23 4.610 -2.565 -14.260 1.00 0.00 C ATOM 359 C HIS A 23 3.611 -3.735 -14.289 1.00 0.00 C ATOM 360 O HIS A 23 2.390 -3.469 -14.123 1.00 0.00 O ATOM 361 CB HIS A 23 5.357 -2.479 -15.615 1.00 0.00 C ATOM 362 CG HIS A 23 4.480 -2.152 -16.797 1.00 0.00 C ATOM 363 ND1 HIS A 23 3.667 -3.058 -17.446 1.00 0.00 N ATOM 364 CD2 HIS A 23 4.301 -0.968 -17.441 1.00 0.00 C ATOM 365 CE1 HIS A 23 3.042 -2.379 -18.441 1.00 0.00 C ATOM 366 NE2 HIS A 23 3.395 -1.108 -18.478 1.00 0.00 N ATOM 367 OXT HIS A 23 4.055 -4.897 -14.482 1.00 0.00 O ATOM 0 H HIS A 23 6.461 -3.025 -13.463 1.00 0.00 H new ATOM 0 HA HIS A 23 4.076 -1.627 -14.110 1.00 0.00 H new ATOM 0 HB2 HIS A 23 6.137 -1.721 -15.537 1.00 0.00 H new ATOM 0 HB3 HIS A 23 5.855 -3.431 -15.801 1.00 0.00 H new ATOM 0 HD2 HIS A 23 4.797 -0.045 -17.179 1.00 0.00 H new ATOM 0 HE1 HIS A 23 2.336 -2.828 -19.124 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.072 -0.389 -19.126 1.00 0.00 H new TER 375 HIS A 23