USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 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 10 HIS :FLIP no HD1:sc=0.000234 X(o=-0.12,f=0.00035) USER MOD Set 1.2: A 24 HIS :FLIP no HE2:sc=0.000113 X(o=-0.21,f=0.00035) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN :FLIP amide:sc= 0.103 F(o=-0.85,f=0.1) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.17) USER MOD Single : A 23 HIS : no HD1:sc= -0.117 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -15.329 -6.074 5.146 1.00 0.00 C HETATM 2 O ACE A 1 -15.226 -7.291 4.995 1.00 0.00 O HETATM 3 CH3 ACE A 1 -14.208 -5.279 5.733 1.00 0.00 C HETATM 0 H1 ACE A 1 -13.880 -4.528 5.015 1.00 0.00 H new HETATM 0 H2 ACE A 1 -14.549 -4.786 6.643 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.376 -5.943 5.969 1.00 0.00 H new ATOM 7 N PHE A 2 -16.432 -5.377 4.789 1.00 0.00 N ATOM 8 CA PHE A 2 -17.594 -5.961 4.156 1.00 0.00 C ATOM 9 C PHE A 2 -17.304 -6.122 2.684 1.00 0.00 C ATOM 10 O PHE A 2 -17.531 -7.186 2.110 1.00 0.00 O ATOM 11 CB PHE A 2 -18.914 -5.162 4.401 1.00 0.00 C ATOM 12 CG PHE A 2 -18.845 -3.698 4.017 1.00 0.00 C ATOM 13 CD1 PHE A 2 -18.268 -2.750 4.882 1.00 0.00 C ATOM 14 CD2 PHE A 2 -19.367 -3.260 2.786 1.00 0.00 C ATOM 15 CE1 PHE A 2 -18.192 -1.401 4.515 1.00 0.00 C ATOM 16 CE2 PHE A 2 -19.290 -1.913 2.415 1.00 0.00 C ATOM 17 CZ PHE A 2 -18.700 -0.982 3.280 1.00 0.00 C ATOM 0 H PHE A 2 -16.522 -4.373 4.945 1.00 0.00 H new ATOM 0 HA PHE A 2 -17.775 -6.933 4.614 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -19.719 -5.634 3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -19.177 -5.235 5.456 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -17.880 -3.066 5.839 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -19.832 -3.971 2.120 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -17.741 -0.684 5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -19.685 -1.591 1.463 1.00 0.00 H new ATOM 0 HZ PHE A 2 -18.637 0.058 2.994 1.00 0.00 H new ATOM 27 N GLU A 3 -16.751 -5.055 2.062 1.00 0.00 N ATOM 28 CA GLU A 3 -16.296 -5.048 0.696 1.00 0.00 C ATOM 29 C GLU A 3 -14.861 -5.489 0.719 1.00 0.00 C ATOM 30 O GLU A 3 -14.502 -6.470 0.068 1.00 0.00 O ATOM 31 CB GLU A 3 -16.411 -3.640 0.061 1.00 0.00 C ATOM 32 CG GLU A 3 -15.969 -3.583 -1.415 1.00 0.00 C ATOM 33 CD GLU A 3 -16.181 -2.191 -2.016 1.00 0.00 C ATOM 34 OE1 GLU A 3 -16.676 -1.281 -1.298 1.00 0.00 O ATOM 35 OE2 GLU A 3 -15.840 -2.023 -3.218 1.00 0.00 O ATOM 0 H GLU A 3 -16.615 -4.159 2.531 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.913 -5.714 0.092 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.445 -3.303 0.134 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.806 -2.941 0.639 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.916 -3.856 -1.490 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.531 -4.318 -1.992 1.00 0.00 H new ATOM 42 N ASP A 4 -14.024 -4.755 1.499 1.00 0.00 N ATOM 43 CA ASP A 4 -12.609 -4.996 1.696 1.00 0.00 C ATOM 44 C ASP A 4 -11.877 -4.742 0.400 1.00 0.00 C ATOM 45 O ASP A 4 -11.285 -5.641 -0.196 1.00 0.00 O ATOM 46 CB ASP A 4 -12.287 -6.390 2.320 1.00 0.00 C ATOM 47 CG ASP A 4 -10.873 -6.496 2.909 1.00 0.00 C ATOM 48 OD1 ASP A 4 -10.128 -5.481 2.908 1.00 0.00 O ATOM 49 OD2 ASP A 4 -10.530 -7.613 3.381 1.00 0.00 O ATOM 0 H ASP A 4 -14.355 -3.945 2.023 1.00 0.00 H new ATOM 0 HA ASP A 4 -12.249 -4.292 2.446 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.014 -6.603 3.104 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -12.410 -7.157 1.555 1.00 0.00 H new ATOM 54 N LEU A 5 -11.931 -3.470 -0.056 1.00 0.00 N ATOM 55 CA LEU A 5 -11.321 -3.016 -1.279 1.00 0.00 C ATOM 56 C LEU A 5 -9.943 -2.491 -0.952 1.00 0.00 C ATOM 57 O LEU A 5 -9.738 -2.031 0.172 1.00 0.00 O ATOM 58 CB LEU A 5 -12.134 -1.907 -2.013 1.00 0.00 C ATOM 59 CG LEU A 5 -12.328 -0.536 -1.307 1.00 0.00 C ATOM 60 CD1 LEU A 5 -12.932 0.479 -2.299 1.00 0.00 C ATOM 61 CD2 LEU A 5 -13.172 -0.572 -0.016 1.00 0.00 C ATOM 0 H LEU A 5 -12.419 -2.728 0.446 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.283 -3.867 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.649 -1.720 -2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.123 -2.310 -2.230 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.331 -0.233 -0.988 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.067 1.439 -1.801 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.260 0.602 -3.148 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.897 0.114 -2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.247 0.434 0.398 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.170 -0.946 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -12.696 -1.229 0.712 1.00 0.00 H new ATOM 73 N PRO A 6 -8.968 -2.529 -1.861 1.00 0.00 N ATOM 74 CA PRO A 6 -7.683 -1.878 -1.676 1.00 0.00 C ATOM 75 C PRO A 6 -7.792 -0.409 -2.034 1.00 0.00 C ATOM 76 O PRO A 6 -7.254 0.007 -3.058 1.00 0.00 O ATOM 77 CB PRO A 6 -6.760 -2.633 -2.645 1.00 0.00 C ATOM 78 CG PRO A 6 -7.677 -3.065 -3.795 1.00 0.00 C ATOM 79 CD PRO A 6 -9.011 -3.324 -3.092 1.00 0.00 C ATOM 0 HA PRO A 6 -7.316 -1.908 -0.650 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.952 -1.994 -3.001 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.297 -3.494 -2.162 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.765 -2.288 -4.555 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.304 -3.959 -4.295 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.850 -3.027 -3.721 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.138 -4.384 -2.870 1.00 0.00 H new ATOM 87 N ASN A 7 -8.466 0.400 -1.184 1.00 0.00 N ATOM 88 CA ASN A 7 -8.501 1.839 -1.303 1.00 0.00 C ATOM 89 C ASN A 7 -7.270 2.349 -0.620 1.00 0.00 C ATOM 90 O ASN A 7 -6.389 2.947 -1.234 1.00 0.00 O ATOM 91 CB ASN A 7 -9.787 2.453 -0.678 1.00 0.00 C ATOM 92 CG ASN A 7 -9.868 3.969 -0.923 1.00 0.00 C ATOM 93 OD1 ASN A 7 -10.005 4.411 -2.070 1.00 0.00 O ATOM 94 ND2 ASN A 7 -9.775 4.766 0.185 1.00 0.00 N ATOM 0 H ASN A 7 -9.002 0.046 -0.392 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.523 2.131 -2.353 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.666 1.968 -1.103 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.801 2.256 0.394 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.818 5.781 0.089 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.663 4.346 1.108 1.00 0.00 H new ATOM 101 N PHE A 8 -7.198 2.055 0.687 1.00 0.00 N ATOM 102 CA PHE A 8 -6.088 2.360 1.555 1.00 0.00 C ATOM 103 C PHE A 8 -5.034 1.286 1.393 1.00 0.00 C ATOM 104 O PHE A 8 -3.880 1.481 1.767 1.00 0.00 O ATOM 105 CB PHE A 8 -6.543 2.447 3.039 1.00 0.00 C ATOM 106 CG PHE A 8 -5.461 3.012 3.929 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.040 4.346 3.781 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.837 2.207 4.899 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.013 4.862 4.579 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.808 2.721 5.698 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.395 4.049 5.538 1.00 0.00 C ATOM 0 H PHE A 8 -7.955 1.576 1.174 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.677 3.331 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.434 3.072 3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.821 1.454 3.392 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.514 4.978 3.044 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.154 1.183 5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.697 5.887 4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.333 2.093 6.437 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.601 4.446 6.153 1.00 0.00 H new ATOM 121 N GLY A 9 -5.414 0.129 0.795 1.00 0.00 N ATOM 122 CA GLY A 9 -4.523 -0.971 0.525 1.00 0.00 C ATOM 123 C GLY A 9 -3.707 -0.732 -0.715 1.00 0.00 C ATOM 124 O GLY A 9 -2.741 -1.453 -0.956 1.00 0.00 O ATOM 0 H GLY A 9 -6.372 -0.045 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.858 -1.118 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.101 -1.888 0.410 1.00 0.00 H new ATOM 128 N HIS A 10 -4.071 0.295 -1.524 1.00 0.00 N ATOM 129 CA HIS A 10 -3.319 0.729 -2.680 1.00 0.00 C ATOM 130 C HIS A 10 -2.312 1.759 -2.243 1.00 0.00 C ATOM 131 O HIS A 10 -1.223 1.846 -2.807 1.00 0.00 O ATOM 132 CB HIS A 10 -4.235 1.359 -3.759 1.00 0.00 C ATOM 133 CG HIS A 10 -3.511 1.862 -4.980 1.00 0.00 C ATOM 134 ND1 HIS A 10 -3.456 3.118 -5.501 1.00 0.00 N flip ATOM 135 CD2 HIS A 10 -2.723 1.081 -5.799 1.00 0.00 C flip ATOM 136 CE1 HIS A 10 -2.653 3.143 -6.628 1.00 0.00 C flip ATOM 137 NE2 HIS A 10 -2.237 1.899 -6.767 1.00 0.00 N flip ATOM 0 H HIS A 10 -4.918 0.842 -1.369 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.831 -0.144 -3.114 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.972 0.618 -4.069 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.785 2.187 -3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.530 0.024 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.419 3.992 -7.254 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.620 1.587 -7.517 1.00 0.00 H new ATOM 145 N ILE A 11 -2.659 2.553 -1.199 1.00 0.00 N ATOM 146 CA ILE A 11 -1.820 3.577 -0.610 1.00 0.00 C ATOM 147 C ILE A 11 -0.734 2.904 0.205 1.00 0.00 C ATOM 148 O ILE A 11 0.358 3.446 0.356 1.00 0.00 O ATOM 149 CB ILE A 11 -2.658 4.586 0.194 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.099 5.773 -0.704 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.933 5.136 1.448 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.027 5.423 -1.871 1.00 0.00 C ATOM 0 H ILE A 11 -3.568 2.479 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.335 4.166 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.529 4.031 0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.599 6.511 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.205 6.250 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.584 5.841 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.687 4.311 2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.017 5.643 1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.269 6.328 -2.428 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.529 4.713 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.944 4.978 -1.486 1.00 0.00 H new ATOM 164 N GLN A 12 -1.000 1.673 0.700 1.00 0.00 N ATOM 165 CA GLN A 12 -0.080 0.864 1.468 1.00 0.00 C ATOM 166 C GLN A 12 1.098 0.422 0.628 1.00 0.00 C ATOM 167 O GLN A 12 2.206 0.266 1.138 1.00 0.00 O ATOM 168 CB GLN A 12 -0.808 -0.382 2.026 1.00 0.00 C ATOM 169 CG GLN A 12 0.007 -1.205 3.040 1.00 0.00 C ATOM 170 CD GLN A 12 -0.835 -2.383 3.547 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.540 -3.544 3.240 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.901 -2.064 4.343 1.00 0.00 N ATOM 0 H GLN A 12 -1.901 1.216 0.559 1.00 0.00 H new ATOM 0 HA GLN A 12 0.292 1.474 2.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.735 -0.061 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.084 -1.028 1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.921 -1.573 2.573 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.308 -0.574 3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.098 -1.088 4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.499 -2.802 4.715 1.00 0.00 H new ATOM 181 N VAL A 13 0.878 0.246 -0.700 1.00 0.00 N ATOM 182 CA VAL A 13 1.881 -0.178 -1.656 1.00 0.00 C ATOM 183 C VAL A 13 2.869 0.931 -1.906 1.00 0.00 C ATOM 184 O VAL A 13 4.047 0.682 -2.146 1.00 0.00 O ATOM 185 CB VAL A 13 1.273 -0.632 -2.983 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.358 -1.213 -3.917 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.186 -1.687 -2.701 1.00 0.00 C ATOM 0 H VAL A 13 -0.035 0.405 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 13 2.390 -1.036 -1.217 1.00 0.00 H new ATOM 0 HB VAL A 13 0.829 0.227 -3.486 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.900 -1.529 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.110 -0.451 -4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.830 -2.070 -3.437 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.254 -2.017 -3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.631 -2.540 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.590 -1.251 -2.071 1.00 0.00 H new ATOM 197 N LYS A 14 2.396 2.189 -1.823 1.00 0.00 N ATOM 198 CA LYS A 14 3.163 3.387 -2.090 1.00 0.00 C ATOM 199 C LYS A 14 4.133 3.674 -0.972 1.00 0.00 C ATOM 200 O LYS A 14 5.233 4.169 -1.213 1.00 0.00 O ATOM 201 CB LYS A 14 2.264 4.632 -2.265 1.00 0.00 C ATOM 202 CG LYS A 14 1.208 4.461 -3.367 1.00 0.00 C ATOM 203 CD LYS A 14 0.272 5.672 -3.497 1.00 0.00 C ATOM 204 CE LYS A 14 -0.871 5.423 -4.488 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.778 6.589 -4.564 1.00 0.00 N ATOM 0 H LYS A 14 1.432 2.389 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 14 3.699 3.195 -3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.764 4.848 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.889 5.494 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.710 4.293 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.614 3.571 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.145 5.912 -2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.847 6.539 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.460 5.214 -5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.434 4.541 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.541 6.391 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.187 6.772 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.244 7.424 -4.878 1.00 0.00 H new ATOM 219 N VAL A 15 3.738 3.346 0.284 1.00 0.00 N ATOM 220 CA VAL A 15 4.536 3.526 1.480 1.00 0.00 C ATOM 221 C VAL A 15 5.629 2.483 1.495 1.00 0.00 C ATOM 222 O VAL A 15 6.761 2.764 1.890 1.00 0.00 O ATOM 223 CB VAL A 15 3.685 3.429 2.745 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.551 3.510 4.022 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.652 4.575 2.726 1.00 0.00 C ATOM 0 H VAL A 15 2.823 2.938 0.477 1.00 0.00 H new ATOM 0 HA VAL A 15 4.973 4.524 1.466 1.00 0.00 H new ATOM 0 HB VAL A 15 3.181 2.463 2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.911 3.438 4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.269 2.690 4.027 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.085 4.460 4.040 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.034 4.523 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.172 5.533 2.699 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.020 4.480 1.843 1.00 0.00 H new ATOM 235 N PHE A 16 5.312 1.254 1.020 1.00 0.00 N ATOM 236 CA PHE A 16 6.237 0.148 0.929 1.00 0.00 C ATOM 237 C PHE A 16 7.279 0.430 -0.130 1.00 0.00 C ATOM 238 O PHE A 16 8.449 0.109 0.055 1.00 0.00 O ATOM 239 CB PHE A 16 5.498 -1.179 0.592 1.00 0.00 C ATOM 240 CG PHE A 16 6.417 -2.375 0.686 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.803 -2.876 1.940 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.926 -2.980 -0.478 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.682 -3.964 2.031 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.807 -4.065 -0.387 1.00 0.00 C ATOM 245 CZ PHE A 16 8.185 -4.557 0.867 1.00 0.00 C ATOM 0 H PHE A 16 4.377 1.021 0.687 1.00 0.00 H new ATOM 0 HA PHE A 16 6.721 0.035 1.899 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.659 -1.311 1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.083 -1.118 -0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.420 -2.420 2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.635 -2.605 -1.448 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.971 -4.345 2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.195 -4.522 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.864 -5.394 0.937 1.00 0.00 H new ATOM 255 N ASN A 17 6.865 1.056 -1.258 1.00 0.00 N ATOM 256 CA ASN A 17 7.697 1.323 -2.408 1.00 0.00 C ATOM 257 C ASN A 17 8.670 2.445 -2.126 1.00 0.00 C ATOM 258 O ASN A 17 9.701 2.551 -2.782 1.00 0.00 O ATOM 259 CB ASN A 17 6.833 1.696 -3.644 1.00 0.00 C ATOM 260 CG ASN A 17 7.626 1.591 -4.955 1.00 0.00 C ATOM 261 OD1 ASN A 17 7.826 0.322 -5.422 1.00 0.00 O flip ATOM 262 ND2 ASN A 17 8.040 2.601 -5.533 1.00 0.00 N flip ATOM 0 H ASN A 17 5.909 1.391 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 17 8.255 0.412 -2.622 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.966 1.038 -3.692 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.456 2.712 -3.529 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.861 3.524 -5.138 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.561 2.512 -6.405 1.00 0.00 H new ATOM 269 N HIS A 18 8.369 3.307 -1.127 1.00 0.00 N ATOM 270 CA HIS A 18 9.192 4.436 -0.768 1.00 0.00 C ATOM 271 C HIS A 18 10.474 3.971 -0.117 1.00 0.00 C ATOM 272 O HIS A 18 11.556 4.434 -0.471 1.00 0.00 O ATOM 273 CB HIS A 18 8.442 5.397 0.188 1.00 0.00 C ATOM 274 CG HIS A 18 9.154 6.698 0.460 1.00 0.00 C ATOM 275 ND1 HIS A 18 10.169 6.865 1.379 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.976 7.919 -0.117 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.550 8.166 1.311 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.855 8.844 0.419 1.00 0.00 N ATOM 0 H HIS A 18 7.531 3.218 -0.553 1.00 0.00 H new ATOM 0 HA HIS A 18 9.429 4.975 -1.685 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.462 5.617 -0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.273 4.886 1.136 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.250 8.135 -0.886 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.333 8.596 1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.945 9.831 0.178 1.00 0.00 H new ATOM 286 N GLY A 19 10.368 3.032 0.851 1.00 0.00 N ATOM 287 CA GLY A 19 11.499 2.556 1.612 1.00 0.00 C ATOM 288 C GLY A 19 12.137 1.337 1.005 1.00 0.00 C ATOM 289 O GLY A 19 13.251 0.979 1.383 1.00 0.00 O ATOM 0 H GLY A 19 9.484 2.595 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.242 3.350 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.177 2.325 2.627 1.00 0.00 H new ATOM 293 N GLU A 20 11.435 0.649 0.076 1.00 0.00 N ATOM 294 CA GLU A 20 11.819 -0.640 -0.431 1.00 0.00 C ATOM 295 C GLU A 20 11.216 -0.680 -1.798 1.00 0.00 C ATOM 296 O GLU A 20 10.220 -1.360 -2.039 1.00 0.00 O ATOM 297 CB GLU A 20 11.273 -1.855 0.375 1.00 0.00 C ATOM 298 CG GLU A 20 11.880 -2.002 1.783 1.00 0.00 C ATOM 299 CD GLU A 20 11.301 -3.234 2.472 1.00 0.00 C ATOM 300 OE1 GLU A 20 11.522 -4.363 1.956 1.00 0.00 O ATOM 301 OE2 GLU A 20 10.630 -3.066 3.526 1.00 0.00 O ATOM 0 H GLU A 20 10.571 1.003 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 20 12.904 -0.735 -0.384 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.191 -1.760 0.466 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.466 -2.767 -0.189 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.964 -2.089 1.714 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.669 -1.111 2.374 1.00 0.00 H new ATOM 308 N HIS A 21 11.831 0.079 -2.730 1.00 0.00 N ATOM 309 CA HIS A 21 11.442 0.167 -4.122 1.00 0.00 C ATOM 310 C HIS A 21 11.544 -1.167 -4.815 1.00 0.00 C ATOM 311 O HIS A 21 12.606 -1.786 -4.847 1.00 0.00 O ATOM 312 CB HIS A 21 12.294 1.167 -4.946 1.00 0.00 C ATOM 313 CG HIS A 21 12.202 2.594 -4.476 1.00 0.00 C ATOM 314 ND1 HIS A 21 12.849 3.103 -3.370 1.00 0.00 N ATOM 315 CD2 HIS A 21 11.507 3.635 -5.011 1.00 0.00 C ATOM 316 CE1 HIS A 21 12.516 4.417 -3.295 1.00 0.00 C ATOM 317 NE2 HIS A 21 11.703 4.785 -4.267 1.00 0.00 N ATOM 0 H HIS A 21 12.639 0.661 -2.509 1.00 0.00 H new ATOM 0 HA HIS A 21 10.411 0.518 -4.087 1.00 0.00 H new ATOM 0 HB2 HIS A 21 13.337 0.852 -4.912 1.00 0.00 H new ATOM 0 HB3 HIS A 21 11.981 1.119 -5.989 1.00 0.00 H new ATOM 0 HD2 HIS A 21 10.888 3.572 -5.894 1.00 0.00 H new ATOM 0 HE1 HIS A 21 12.876 5.085 -2.527 1.00 0.00 H new ATOM 0 HE2 HIS A 21 11.307 5.710 -4.433 1.00 0.00 H new ATOM 325 N ILE A 22 10.400 -1.624 -5.376 1.00 0.00 N ATOM 326 CA ILE A 22 10.284 -2.850 -6.125 1.00 0.00 C ATOM 327 C ILE A 22 10.093 -2.402 -7.543 1.00 0.00 C ATOM 328 O ILE A 22 11.026 -2.385 -8.343 1.00 0.00 O ATOM 329 CB ILE A 22 9.145 -3.755 -5.643 1.00 0.00 C ATOM 330 CG1 ILE A 22 9.227 -4.032 -4.116 1.00 0.00 C ATOM 331 CG2 ILE A 22 9.142 -5.067 -6.463 1.00 0.00 C ATOM 332 CD1 ILE A 22 10.517 -4.706 -3.632 1.00 0.00 C ATOM 0 H ILE A 22 9.518 -1.117 -5.305 1.00 0.00 H new ATOM 0 HA ILE A 22 11.168 -3.475 -6.000 1.00 0.00 H new ATOM 0 HB ILE A 22 8.200 -3.237 -5.807 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.112 -3.086 -3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.382 -4.660 -3.833 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.331 -5.709 -6.119 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.999 -4.836 -7.519 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.094 -5.581 -6.330 1.00 0.00 H new ATOM 0 HD11 ILE A 22 10.468 -4.852 -2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 22 10.630 -5.672 -4.124 1.00 0.00 H new ATOM 0 HD13 ILE A 22 11.371 -4.073 -3.874 1.00 0.00 H new ATOM 344 N HIS A 23 8.848 -2.009 -7.849 1.00 0.00 N ATOM 345 CA HIS A 23 8.425 -1.508 -9.121 1.00 0.00 C ATOM 346 C HIS A 23 7.227 -0.660 -8.809 1.00 0.00 C ATOM 347 O HIS A 23 7.337 0.560 -8.694 1.00 0.00 O ATOM 348 CB HIS A 23 8.071 -2.635 -10.128 1.00 0.00 C ATOM 349 CG HIS A 23 7.554 -2.150 -11.458 1.00 0.00 C ATOM 350 ND1 HIS A 23 6.903 -2.959 -12.366 1.00 0.00 N ATOM 351 CD2 HIS A 23 7.626 -0.922 -12.044 1.00 0.00 C ATOM 352 CE1 HIS A 23 6.611 -2.184 -13.442 1.00 0.00 C ATOM 353 NE2 HIS A 23 7.029 -0.941 -13.291 1.00 0.00 N ATOM 0 H HIS A 23 8.089 -2.042 -7.169 1.00 0.00 H new ATOM 0 HA HIS A 23 9.223 -0.950 -9.610 1.00 0.00 H new ATOM 0 HB2 HIS A 23 8.959 -3.244 -10.299 1.00 0.00 H new ATOM 0 HB3 HIS A 23 7.321 -3.285 -9.677 1.00 0.00 H new ATOM 0 HD2 HIS A 23 8.086 -0.054 -11.596 1.00 0.00 H new ATOM 0 HE1 HIS A 23 6.096 -2.543 -14.321 1.00 0.00 H new ATOM 0 HE2 HIS A 23 6.933 -0.167 -13.948 1.00 0.00 H new ATOM 361 N HIS A 24 6.046 -1.302 -8.646 1.00 0.00 N ATOM 362 CA HIS A 24 4.812 -0.643 -8.309 1.00 0.00 C ATOM 363 C HIS A 24 4.784 -0.459 -6.777 1.00 0.00 C ATOM 364 O HIS A 24 5.010 -1.417 -6.028 1.00 0.00 O ATOM 365 CB HIS A 24 3.576 -1.477 -8.723 1.00 0.00 C ATOM 366 CG HIS A 24 2.263 -0.851 -8.332 1.00 0.00 C ATOM 367 ND1 HIS A 24 1.289 -1.318 -7.503 1.00 0.00 N flip ATOM 368 CD2 HIS A 24 1.837 0.394 -8.745 1.00 0.00 C flip ATOM 369 CE1 HIS A 24 0.265 -0.396 -7.386 1.00 0.00 C flip ATOM 370 NE2 HIS A 24 0.638 0.614 -8.149 1.00 0.00 N flip ATOM 0 H HIS A 24 5.948 -2.312 -8.752 1.00 0.00 H new ATOM 0 HA HIS A 24 4.768 0.308 -8.841 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.592 -1.621 -9.803 1.00 0.00 H new ATOM 0 HB3 HIS A 24 3.647 -2.465 -8.268 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.312 -2.223 -7.033 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.357 1.064 -9.413 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -0.638 -0.483 -6.801 1.00 0.00 H new HETATM 378 N NH2 A 25 4.499 0.799 -6.325 1.00 0.00 N TER 381 NH2 A 25