USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 180 hydrogens (5 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 21 HIS : no HD1:sc= -0.469 K(o=-0.97,f=-0.0013) USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.498 K(o=-0.97,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 10 HIS : no HD1:sc= -0.362 X(o=-0.36,f=-0.094) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= 0.125 (180deg=0.0173) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0318 X(o=-0.032,f=-0.036) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -16.172 5.211 0.532 1.00 0.00 C HETATM 2 O ACE A 1 -17.305 5.120 0.999 1.00 0.00 O HETATM 3 CH3 ACE A 1 -15.988 5.455 -0.935 1.00 0.00 C HETATM 0 H1 ACE A 1 -15.444 6.388 -1.083 1.00 0.00 H new HETATM 0 H2 ACE A 1 -15.423 4.632 -1.373 1.00 0.00 H new HETATM 0 H3 ACE A 1 -16.963 5.522 -1.418 1.00 0.00 H new ATOM 7 N PHE A 2 -15.075 5.089 1.325 1.00 0.00 N ATOM 8 CA PHE A 2 -13.692 5.187 0.918 1.00 0.00 C ATOM 9 C PHE A 2 -13.276 3.845 0.376 1.00 0.00 C ATOM 10 O PHE A 2 -12.987 3.721 -0.813 1.00 0.00 O ATOM 11 CB PHE A 2 -12.780 5.608 2.115 1.00 0.00 C ATOM 12 CG PHE A 2 -11.290 5.673 1.824 1.00 0.00 C ATOM 13 CD1 PHE A 2 -10.766 5.990 0.554 1.00 0.00 C ATOM 14 CD2 PHE A 2 -10.389 5.406 2.871 1.00 0.00 C ATOM 15 CE1 PHE A 2 -9.382 6.001 0.334 1.00 0.00 C ATOM 16 CE2 PHE A 2 -9.006 5.426 2.655 1.00 0.00 C ATOM 17 CZ PHE A 2 -8.502 5.714 1.382 1.00 0.00 C ATOM 0 H PHE A 2 -15.164 4.908 2.325 1.00 0.00 H new ATOM 0 HA PHE A 2 -13.584 5.955 0.152 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -13.105 6.587 2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -12.940 4.906 2.933 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -11.438 6.227 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -10.770 5.182 3.856 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.994 6.232 -0.647 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -8.329 5.219 3.470 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.436 5.715 1.209 1.00 0.00 H new ATOM 27 N GLU A 3 -13.233 2.816 1.253 1.00 0.00 N ATOM 28 CA GLU A 3 -12.725 1.515 0.920 1.00 0.00 C ATOM 29 C GLU A 3 -13.867 0.626 0.530 1.00 0.00 C ATOM 30 O GLU A 3 -14.464 -0.062 1.357 1.00 0.00 O ATOM 31 CB GLU A 3 -11.917 0.855 2.061 1.00 0.00 C ATOM 32 CG GLU A 3 -10.640 1.643 2.397 1.00 0.00 C ATOM 33 CD GLU A 3 -9.810 0.875 3.421 1.00 0.00 C ATOM 34 OE1 GLU A 3 -9.300 -0.222 3.066 1.00 0.00 O ATOM 35 OE2 GLU A 3 -9.666 1.378 4.568 1.00 0.00 O ATOM 0 H GLU A 3 -13.560 2.892 2.216 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.031 1.648 0.090 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.542 0.781 2.951 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -11.650 -0.162 1.774 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.055 1.808 1.492 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.901 2.625 2.791 1.00 0.00 H new ATOM 42 N ASP A 4 -14.153 0.621 -0.790 1.00 0.00 N ATOM 43 CA ASP A 4 -14.989 -0.355 -1.456 1.00 0.00 C ATOM 44 C ASP A 4 -14.060 -1.480 -1.820 1.00 0.00 C ATOM 45 O ASP A 4 -14.249 -2.635 -1.440 1.00 0.00 O ATOM 46 CB ASP A 4 -15.693 0.222 -2.719 1.00 0.00 C ATOM 47 CG ASP A 4 -16.667 -0.789 -3.332 1.00 0.00 C ATOM 48 OD1 ASP A 4 -17.637 -1.177 -2.628 1.00 0.00 O ATOM 49 OD2 ASP A 4 -16.449 -1.184 -4.509 1.00 0.00 O ATOM 0 H ASP A 4 -13.787 1.328 -1.428 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.802 -0.680 -0.807 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -16.231 1.132 -2.453 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.943 0.501 -3.459 1.00 0.00 H new ATOM 54 N LEU A 5 -12.988 -1.089 -2.529 1.00 0.00 N ATOM 55 CA LEU A 5 -11.811 -1.877 -2.804 1.00 0.00 C ATOM 56 C LEU A 5 -10.873 -1.615 -1.645 1.00 0.00 C ATOM 57 O LEU A 5 -11.173 -0.726 -0.853 1.00 0.00 O ATOM 58 CB LEU A 5 -11.129 -1.415 -4.118 1.00 0.00 C ATOM 59 CG LEU A 5 -12.018 -1.539 -5.379 1.00 0.00 C ATOM 60 CD1 LEU A 5 -11.318 -0.912 -6.600 1.00 0.00 C ATOM 61 CD2 LEU A 5 -12.437 -2.992 -5.672 1.00 0.00 C ATOM 0 H LEU A 5 -12.933 -0.158 -2.942 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.064 -2.931 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.821 -0.375 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.223 -2.002 -4.268 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.935 -0.986 -5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.959 -1.009 -7.476 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.125 0.143 -6.407 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -10.374 -1.426 -6.782 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.059 -3.018 -6.567 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.548 -3.602 -5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.001 -3.385 -4.827 1.00 0.00 H new ATOM 73 N PRO A 6 -9.749 -2.298 -1.450 1.00 0.00 N ATOM 74 CA PRO A 6 -8.741 -1.888 -0.481 1.00 0.00 C ATOM 75 C PRO A 6 -7.987 -0.692 -1.027 1.00 0.00 C ATOM 76 O PRO A 6 -6.933 -0.872 -1.631 1.00 0.00 O ATOM 77 CB PRO A 6 -7.838 -3.126 -0.333 1.00 0.00 C ATOM 78 CG PRO A 6 -8.014 -3.902 -1.645 1.00 0.00 C ATOM 79 CD PRO A 6 -9.468 -3.615 -2.021 1.00 0.00 C ATOM 0 HA PRO A 6 -9.148 -1.581 0.482 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.797 -2.840 -0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -8.133 -3.730 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.323 -3.557 -2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.835 -4.969 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.604 -3.614 -3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -10.138 -4.373 -1.616 1.00 0.00 H new ATOM 87 N ASN A 7 -8.528 0.535 -0.826 1.00 0.00 N ATOM 88 CA ASN A 7 -8.035 1.756 -1.424 1.00 0.00 C ATOM 89 C ASN A 7 -6.971 2.356 -0.563 1.00 0.00 C ATOM 90 O ASN A 7 -6.079 3.045 -1.053 1.00 0.00 O ATOM 91 CB ASN A 7 -9.156 2.805 -1.630 1.00 0.00 C ATOM 92 CG ASN A 7 -10.144 2.298 -2.688 1.00 0.00 C ATOM 93 OD1 ASN A 7 -11.276 1.916 -2.372 1.00 0.00 O ATOM 94 ND2 ASN A 7 -9.690 2.298 -3.978 1.00 0.00 N ATOM 0 H ASN A 7 -9.339 0.684 -0.225 1.00 0.00 H new ATOM 0 HA ASN A 7 -7.633 1.489 -2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -9.676 2.987 -0.689 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.726 3.756 -1.945 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.295 1.972 -4.732 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.746 2.624 -4.186 1.00 0.00 H new ATOM 101 N PHE A 8 -7.030 2.055 0.750 1.00 0.00 N ATOM 102 CA PHE A 8 -6.015 2.413 1.709 1.00 0.00 C ATOM 103 C PHE A 8 -4.910 1.383 1.630 1.00 0.00 C ATOM 104 O PHE A 8 -3.768 1.660 1.992 1.00 0.00 O ATOM 105 CB PHE A 8 -6.586 2.464 3.150 1.00 0.00 C ATOM 106 CG PHE A 8 -5.644 3.162 4.099 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.366 4.532 3.946 1.00 0.00 C ATOM 108 CD2 PHE A 8 -5.019 2.453 5.139 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.479 5.180 4.814 1.00 0.00 C ATOM 110 CE2 PHE A 8 -4.130 3.099 6.008 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.861 4.465 5.845 1.00 0.00 C ATOM 0 H PHE A 8 -7.811 1.544 1.163 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.636 3.408 1.474 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.545 2.982 3.143 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.773 1.450 3.503 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.841 5.089 3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.226 1.401 5.269 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.272 6.232 4.687 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.652 2.545 6.803 1.00 0.00 H new ATOM 0 HZ PHE A 8 -3.177 4.965 6.515 1.00 0.00 H new ATOM 121 N GLY A 9 -5.240 0.173 1.115 1.00 0.00 N ATOM 122 CA GLY A 9 -4.307 -0.906 0.906 1.00 0.00 C ATOM 123 C GLY A 9 -3.572 -0.745 -0.396 1.00 0.00 C ATOM 124 O GLY A 9 -2.563 -1.411 -0.612 1.00 0.00 O ATOM 0 H GLY A 9 -6.192 -0.062 0.834 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.592 -0.937 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.840 -1.857 0.911 1.00 0.00 H new ATOM 128 N HIS A 10 -4.056 0.156 -1.288 1.00 0.00 N ATOM 129 CA HIS A 10 -3.392 0.511 -2.523 1.00 0.00 C ATOM 130 C HIS A 10 -2.449 1.649 -2.242 1.00 0.00 C ATOM 131 O HIS A 10 -1.434 1.799 -2.916 1.00 0.00 O ATOM 132 CB HIS A 10 -4.362 0.973 -3.642 1.00 0.00 C ATOM 133 CG HIS A 10 -5.341 -0.080 -4.089 1.00 0.00 C ATOM 134 ND1 HIS A 10 -5.052 -1.421 -4.224 1.00 0.00 N ATOM 135 CD2 HIS A 10 -6.636 0.059 -4.487 1.00 0.00 C ATOM 136 CE1 HIS A 10 -6.180 -2.022 -4.681 1.00 0.00 C ATOM 137 NE2 HIS A 10 -7.168 -1.164 -4.855 1.00 0.00 N ATOM 0 H HIS A 10 -4.935 0.653 -1.147 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.884 -0.386 -2.877 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.917 1.842 -3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.777 1.297 -4.503 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.174 0.995 -4.512 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.260 -3.081 -4.879 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -8.113 -1.359 -5.187 1.00 0.00 H new ATOM 145 N ILE A 11 -2.767 2.464 -1.205 1.00 0.00 N ATOM 146 CA ILE A 11 -1.966 3.572 -0.733 1.00 0.00 C ATOM 147 C ILE A 11 -0.797 3.029 0.060 1.00 0.00 C ATOM 148 O ILE A 11 0.249 3.667 0.149 1.00 0.00 O ATOM 149 CB ILE A 11 -2.836 4.575 0.043 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.066 5.859 -0.796 1.00 0.00 C ATOM 151 CG2 ILE A 11 -2.310 4.928 1.456 1.00 0.00 C ATOM 152 CD1 ILE A 11 -3.841 5.639 -2.100 1.00 0.00 C ATOM 0 H ILE A 11 -3.626 2.345 -0.668 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.553 4.135 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.786 4.068 0.210 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.605 6.584 -0.186 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.098 6.300 -1.034 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.986 5.641 1.928 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.257 4.023 2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.317 5.369 1.375 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.955 6.590 -2.621 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.295 4.941 -2.734 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.825 5.229 -1.874 1.00 0.00 H new ATOM 164 N GLN A 12 -0.945 1.801 0.612 1.00 0.00 N ATOM 165 CA GLN A 12 0.055 1.107 1.388 1.00 0.00 C ATOM 166 C GLN A 12 1.176 0.604 0.504 1.00 0.00 C ATOM 167 O GLN A 12 2.289 0.380 0.975 1.00 0.00 O ATOM 168 CB GLN A 12 -0.591 -0.084 2.138 1.00 0.00 C ATOM 169 CG GLN A 12 0.311 -0.766 3.182 1.00 0.00 C ATOM 170 CD GLN A 12 -0.472 -1.870 3.905 1.00 0.00 C ATOM 171 OE1 GLN A 12 -1.650 -2.116 3.622 1.00 0.00 O ATOM 172 NE2 GLN A 12 0.221 -2.548 4.870 1.00 0.00 N ATOM 0 H GLN A 12 -1.806 1.264 0.512 1.00 0.00 H new ATOM 0 HA GLN A 12 0.473 1.809 2.109 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.495 0.268 2.636 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.900 -0.830 1.406 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.189 -1.190 2.695 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.669 -0.030 3.902 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.192 -2.306 5.065 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.234 -3.296 5.394 1.00 0.00 H new ATOM 181 N VAL A 13 0.908 0.446 -0.817 1.00 0.00 N ATOM 182 CA VAL A 13 1.865 -0.015 -1.803 1.00 0.00 C ATOM 183 C VAL A 13 2.876 1.066 -2.089 1.00 0.00 C ATOM 184 O VAL A 13 4.041 0.786 -2.358 1.00 0.00 O ATOM 185 CB VAL A 13 1.191 -0.464 -3.100 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.221 -0.994 -4.121 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.153 -1.553 -2.763 1.00 0.00 C ATOM 0 H VAL A 13 -0.009 0.646 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 13 2.370 -0.885 -1.383 1.00 0.00 H new ATOM 0 HB VAL A 13 0.698 0.393 -3.560 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.706 -1.304 -5.030 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.935 -0.206 -4.359 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.750 -1.847 -3.695 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.337 -1.884 -3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.653 -2.399 -2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.592 -1.146 -2.079 1.00 0.00 H new ATOM 197 N LYS A 14 2.444 2.338 -1.988 1.00 0.00 N ATOM 198 CA LYS A 14 3.268 3.507 -2.220 1.00 0.00 C ATOM 199 C LYS A 14 4.235 3.694 -1.074 1.00 0.00 C ATOM 200 O LYS A 14 5.349 4.169 -1.281 1.00 0.00 O ATOM 201 CB LYS A 14 2.453 4.818 -2.378 1.00 0.00 C ATOM 202 CG LYS A 14 1.861 5.091 -3.777 1.00 0.00 C ATOM 203 CD LYS A 14 0.770 4.124 -4.268 1.00 0.00 C ATOM 204 CE LYS A 14 1.290 3.028 -5.211 1.00 0.00 C ATOM 205 NZ LYS A 14 0.181 2.166 -5.682 1.00 0.00 N ATOM 0 H LYS A 14 1.484 2.571 -1.735 1.00 0.00 H new ATOM 0 HA LYS A 14 3.790 3.321 -3.159 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.635 4.801 -1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.097 5.656 -2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.448 6.100 -3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.677 5.078 -4.500 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.299 3.654 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.004 4.695 -4.781 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.789 3.485 -6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.034 2.421 -4.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.568 1.275 -6.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.460 1.960 -4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.345 2.656 -6.434 1.00 0.00 H new ATOM 219 N VAL A 15 3.830 3.296 0.157 1.00 0.00 N ATOM 220 CA VAL A 15 4.636 3.371 1.359 1.00 0.00 C ATOM 221 C VAL A 15 5.676 2.272 1.324 1.00 0.00 C ATOM 222 O VAL A 15 6.807 2.460 1.774 1.00 0.00 O ATOM 223 CB VAL A 15 3.780 3.251 2.619 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.645 3.319 3.897 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.735 4.387 2.614 1.00 0.00 C ATOM 0 H VAL A 15 2.903 2.905 0.325 1.00 0.00 H new ATOM 0 HA VAL A 15 5.124 4.345 1.391 1.00 0.00 H new ATOM 0 HB VAL A 15 3.280 2.282 2.620 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.005 3.231 4.775 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.368 2.503 3.891 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.174 4.272 3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.115 4.315 3.508 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.245 5.350 2.602 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.106 4.299 1.728 1.00 0.00 H new ATOM 235 N PHE A 16 5.312 1.102 0.747 1.00 0.00 N ATOM 236 CA PHE A 16 6.159 -0.063 0.626 1.00 0.00 C ATOM 237 C PHE A 16 7.271 0.194 -0.369 1.00 0.00 C ATOM 238 O PHE A 16 8.380 -0.303 -0.197 1.00 0.00 O ATOM 239 CB PHE A 16 5.331 -1.304 0.183 1.00 0.00 C ATOM 240 CG PHE A 16 6.127 -2.586 0.252 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.325 -3.241 1.480 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.697 -3.134 -0.912 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.078 -4.421 1.543 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.457 -4.309 -0.848 1.00 0.00 C ATOM 245 CZ PHE A 16 7.647 -4.953 0.381 1.00 0.00 C ATOM 0 H PHE A 16 4.385 0.960 0.346 1.00 0.00 H new ATOM 0 HA PHE A 16 6.596 -0.266 1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.449 -1.393 0.817 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.976 -1.155 -0.837 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.894 -2.832 2.382 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.547 -2.644 -1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.219 -4.921 2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.896 -4.718 -1.746 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.232 -5.859 0.432 1.00 0.00 H new ATOM 255 N ASN A 17 6.987 0.993 -1.427 1.00 0.00 N ATOM 256 CA ASN A 17 7.922 1.318 -2.482 1.00 0.00 C ATOM 257 C ASN A 17 8.846 2.426 -2.041 1.00 0.00 C ATOM 258 O ASN A 17 9.971 2.522 -2.527 1.00 0.00 O ATOM 259 CB ASN A 17 7.212 1.813 -3.769 1.00 0.00 C ATOM 260 CG ASN A 17 6.379 0.689 -4.405 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.563 -0.499 -4.114 1.00 0.00 O ATOM 262 ND2 ASN A 17 5.438 1.097 -5.310 1.00 0.00 N ATOM 0 H ASN A 17 6.074 1.429 -1.554 1.00 0.00 H new ATOM 0 HA ASN A 17 8.467 0.398 -2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.567 2.658 -3.530 1.00 0.00 H new ATOM 0 HB3 ASN A 17 7.954 2.170 -4.484 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.849 0.409 -5.779 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.325 2.090 -5.516 1.00 0.00 H new ATOM 269 N HIS A 18 8.382 3.288 -1.102 1.00 0.00 N ATOM 270 CA HIS A 18 9.108 4.439 -0.615 1.00 0.00 C ATOM 271 C HIS A 18 10.283 4.008 0.223 1.00 0.00 C ATOM 272 O HIS A 18 11.393 4.509 0.047 1.00 0.00 O ATOM 273 CB HIS A 18 8.212 5.378 0.223 1.00 0.00 C ATOM 274 CG HIS A 18 8.897 6.659 0.606 1.00 0.00 C ATOM 275 ND1 HIS A 18 9.032 7.755 -0.219 1.00 0.00 N ATOM 276 CD2 HIS A 18 9.565 6.971 1.748 1.00 0.00 C ATOM 277 CE1 HIS A 18 9.762 8.671 0.467 1.00 0.00 C ATOM 278 NE2 HIS A 18 10.108 8.240 1.665 1.00 0.00 N ATOM 0 H HIS A 18 7.467 3.180 -0.665 1.00 0.00 H new ATOM 0 HA HIS A 18 9.456 4.985 -1.492 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.310 5.610 -0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.896 4.858 1.127 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.659 6.318 2.603 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.029 9.642 0.077 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.654 8.733 2.372 1.00 0.00 H new ATOM 286 N GLY A 19 10.057 3.041 1.142 1.00 0.00 N ATOM 287 CA GLY A 19 11.092 2.489 1.982 1.00 0.00 C ATOM 288 C GLY A 19 11.885 1.476 1.210 1.00 0.00 C ATOM 289 O GLY A 19 13.105 1.403 1.352 1.00 0.00 O ATOM 0 H GLY A 19 9.137 2.633 1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.748 3.284 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.649 2.024 2.863 1.00 0.00 H new ATOM 293 N GLU A 20 11.177 0.673 0.376 1.00 0.00 N ATOM 294 CA GLU A 20 11.707 -0.358 -0.487 1.00 0.00 C ATOM 295 C GLU A 20 12.228 -1.489 0.354 1.00 0.00 C ATOM 296 O GLU A 20 13.433 -1.722 0.455 1.00 0.00 O ATOM 297 CB GLU A 20 12.722 0.137 -1.548 1.00 0.00 C ATOM 298 CG GLU A 20 12.982 -0.883 -2.673 1.00 0.00 C ATOM 299 CD GLU A 20 13.945 -0.285 -3.696 1.00 0.00 C ATOM 300 OE1 GLU A 20 13.574 0.737 -4.333 1.00 0.00 O ATOM 301 OE2 GLU A 20 15.064 -0.843 -3.856 1.00 0.00 O ATOM 0 H GLU A 20 10.163 0.750 0.300 1.00 0.00 H new ATOM 0 HA GLU A 20 10.882 -0.722 -1.100 1.00 0.00 H new ATOM 0 HB2 GLU A 20 12.353 1.064 -1.987 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.666 0.371 -1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.401 -1.799 -2.257 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.043 -1.153 -3.157 1.00 0.00 H new ATOM 308 N HIS A 21 11.285 -2.196 1.015 1.00 0.00 N ATOM 309 CA HIS A 21 11.589 -3.199 1.997 1.00 0.00 C ATOM 310 C HIS A 21 11.803 -4.525 1.331 1.00 0.00 C ATOM 311 O HIS A 21 11.200 -4.823 0.301 1.00 0.00 O ATOM 312 CB HIS A 21 10.469 -3.366 3.041 1.00 0.00 C ATOM 313 CG HIS A 21 10.086 -2.049 3.646 1.00 0.00 C ATOM 314 ND1 HIS A 21 10.780 -1.395 4.641 1.00 0.00 N ATOM 315 CD2 HIS A 21 9.072 -1.218 3.294 1.00 0.00 C ATOM 316 CE1 HIS A 21 10.144 -0.214 4.846 1.00 0.00 C ATOM 317 NE2 HIS A 21 9.102 -0.062 4.050 1.00 0.00 N ATOM 0 H HIS A 21 10.285 -2.066 0.862 1.00 0.00 H new ATOM 0 HA HIS A 21 12.492 -2.865 2.508 1.00 0.00 H new ATOM 0 HB2 HIS A 21 9.596 -3.820 2.572 1.00 0.00 H new ATOM 0 HB3 HIS A 21 10.799 -4.047 3.826 1.00 0.00 H new ATOM 0 HD2 HIS A 21 8.342 -1.431 2.528 1.00 0.00 H new ATOM 0 HE1 HIS A 21 10.455 0.518 5.577 1.00 0.00 H new ATOM 0 HE2 HIS A 21 8.462 0.731 4.003 1.00 0.00 H new ATOM 325 N ILE A 22 12.683 -5.350 1.941 1.00 0.00 N ATOM 326 CA ILE A 22 12.917 -6.721 1.557 1.00 0.00 C ATOM 327 C ILE A 22 12.178 -7.515 2.587 1.00 0.00 C ATOM 328 O ILE A 22 11.284 -8.304 2.286 1.00 0.00 O ATOM 329 CB ILE A 22 14.399 -7.090 1.524 1.00 0.00 C ATOM 330 CG1 ILE A 22 15.200 -6.146 0.584 1.00 0.00 C ATOM 331 CG2 ILE A 22 14.564 -8.576 1.130 1.00 0.00 C ATOM 332 CD1 ILE A 22 14.752 -6.148 -0.883 1.00 0.00 C ATOM 0 H ILE A 22 13.255 -5.053 2.732 1.00 0.00 H new ATOM 0 HA ILE A 22 12.575 -6.915 0.540 1.00 0.00 H new ATOM 0 HB ILE A 22 14.814 -6.956 2.523 1.00 0.00 H new ATOM 0 HG12 ILE A 22 15.125 -5.129 0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 22 16.253 -6.426 0.626 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.623 -8.831 1.109 1.00 0.00 H new ATOM 0 HG22 ILE A 22 14.054 -9.205 1.860 1.00 0.00 H new ATOM 0 HG23 ILE A 22 14.131 -8.741 0.143 1.00 0.00 H new ATOM 0 HD11 ILE A 22 15.373 -5.458 -1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.854 -7.153 -1.293 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.710 -5.835 -0.946 1.00 0.00 H new ATOM 344 N HIS A 23 12.552 -7.254 3.848 1.00 0.00 N ATOM 345 CA HIS A 23 11.915 -7.748 5.027 1.00 0.00 C ATOM 346 C HIS A 23 11.918 -6.593 5.986 1.00 0.00 C ATOM 347 O HIS A 23 12.801 -5.736 5.935 1.00 0.00 O ATOM 348 CB HIS A 23 12.644 -8.963 5.649 1.00 0.00 C ATOM 349 CG HIS A 23 11.943 -9.556 6.847 1.00 0.00 C ATOM 350 ND1 HIS A 23 10.688 -10.125 6.782 1.00 0.00 N ATOM 351 CD2 HIS A 23 12.323 -9.650 8.152 1.00 0.00 C ATOM 352 CE1 HIS A 23 10.376 -10.533 8.038 1.00 0.00 C ATOM 353 NE2 HIS A 23 11.336 -10.266 8.902 1.00 0.00 N ATOM 0 H HIS A 23 13.353 -6.658 4.059 1.00 0.00 H new ATOM 0 HA HIS A 23 10.913 -8.108 4.792 1.00 0.00 H new ATOM 0 HB2 HIS A 23 12.755 -9.735 4.888 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.648 -8.659 5.943 1.00 0.00 H new ATOM 0 HD2 HIS A 23 13.263 -9.294 8.546 1.00 0.00 H new ATOM 0 HE1 HIS A 23 9.448 -11.020 8.300 1.00 0.00 H new ATOM 0 HE2 HIS A 23 11.348 -10.469 9.902 1.00 0.00 H new ATOM 361 N HIS A 24 10.904 -6.541 6.878 1.00 0.00 N ATOM 362 CA HIS A 24 10.757 -5.487 7.853 1.00 0.00 C ATOM 363 C HIS A 24 11.553 -5.858 9.119 1.00 0.00 C ATOM 364 O HIS A 24 12.506 -5.156 9.479 1.00 0.00 O ATOM 365 CB HIS A 24 9.281 -5.226 8.229 1.00 0.00 C ATOM 366 CG HIS A 24 8.465 -4.760 7.056 1.00 0.00 C ATOM 367 ND1 HIS A 24 8.625 -3.539 6.435 1.00 0.00 N ATOM 368 CD2 HIS A 24 7.475 -5.395 6.371 1.00 0.00 C ATOM 369 CE1 HIS A 24 7.728 -3.497 5.417 1.00 0.00 C ATOM 370 NE2 HIS A 24 7.010 -4.601 5.338 1.00 0.00 N ATOM 0 H HIS A 24 10.168 -7.246 6.925 1.00 0.00 H new ATOM 0 HA HIS A 24 11.142 -4.570 7.408 1.00 0.00 H new ATOM 0 HB2 HIS A 24 8.844 -6.140 8.632 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.237 -4.477 9.019 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.104 -6.382 6.602 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.615 -2.656 4.748 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.276 -4.820 4.665 1.00 0.00 H new HETATM 378 N NH2 A 25 11.152 -6.978 9.795 1.00 0.00 N TER 381 NH2 A 25