USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 hydrogens (3 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 26 GLN : amide:sc= 0.222 K(o=1.3,f=-2.6) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 154:sc= 1.06 (180deg=0.797) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0124 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.672 USER MOD Single : A 8 GLN : amide:sc= -0.543 K(o=-0.54,f=-1.9) USER MOD Single : A 12 MET CE :methyl 169:sc= -0.0116 (180deg=-0.35) USER MOD Single : A 13 THR OG1 : rot 140:sc= 0.389 USER MOD Single : A 18 SER OG : rot 180:sc= 0.665 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.7) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.0023) USER MOD Single : A 30 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0236) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 0.761 (180deg=0.492) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.295 5.942 -1.725 1.00 0.00 C HETATM 2 O ACE A 0 6.911 6.640 -2.662 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.486 6.377 -0.878 1.00 0.00 C HETATM 0 H1 ACE A 0 8.172 6.492 0.159 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.270 5.622 -0.938 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.868 7.328 -1.249 1.00 0.00 H new ATOM 7 N LEU A 1 6.715 4.785 -1.388 1.00 0.00 N ATOM 8 CA LEU A 1 5.566 4.232 -2.091 1.00 0.00 C ATOM 9 C LEU A 1 4.338 5.116 -1.865 1.00 0.00 C ATOM 10 O LEU A 1 3.947 5.349 -0.722 1.00 0.00 O ATOM 11 CB LEU A 1 5.314 2.796 -1.605 1.00 0.00 C ATOM 12 CG LEU A 1 4.037 2.169 -2.191 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.056 2.117 -3.721 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.854 0.747 -1.667 1.00 0.00 C ATOM 0 H LEU A 1 7.037 4.206 -0.612 1.00 0.00 H new ATOM 0 HA LEU A 1 5.767 4.206 -3.162 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.170 2.175 -1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.244 2.795 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 1 3.211 2.807 -1.876 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.132 1.666 -4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.145 3.128 -4.118 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.905 1.520 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.946 0.317 -2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.712 0.140 -1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.773 0.767 -0.580 1.00 0.00 H new ATOM 26 N SER A 2 3.716 5.580 -2.955 1.00 0.00 N ATOM 27 CA SER A 2 2.460 6.307 -2.899 1.00 0.00 C ATOM 28 C SER A 2 1.322 5.354 -2.532 1.00 0.00 C ATOM 29 O SER A 2 1.309 4.200 -2.960 1.00 0.00 O ATOM 30 CB SER A 2 2.192 6.991 -4.245 1.00 0.00 C ATOM 31 OG SER A 2 2.046 6.034 -5.275 1.00 0.00 O ATOM 0 H SER A 2 4.078 5.457 -3.901 1.00 0.00 H new ATOM 0 HA SER A 2 2.522 7.077 -2.130 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.289 7.598 -4.176 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.013 7.667 -4.484 1.00 0.00 H new ATOM 0 HG SER A 2 1.874 6.491 -6.125 1.00 0.00 H new ATOM 37 N ILE A 3 0.354 5.849 -1.750 1.00 0.00 N ATOM 38 CA ILE A 3 -0.822 5.107 -1.330 1.00 0.00 C ATOM 39 C ILE A 3 -1.572 4.548 -2.549 1.00 0.00 C ATOM 40 O ILE A 3 -2.157 3.469 -2.473 1.00 0.00 O ATOM 41 CB ILE A 3 -1.691 6.026 -0.433 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.577 5.494 1.003 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.166 6.103 -0.864 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.381 6.284 2.038 1.00 0.00 C ATOM 0 H ILE A 3 0.376 6.802 -1.387 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.541 4.237 -0.737 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.319 7.047 -0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.908 4.456 1.020 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.527 5.498 1.296 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.708 6.764 -0.188 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.228 6.492 -1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.608 5.107 -0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.242 5.839 3.023 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.036 7.318 2.055 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.438 6.259 1.774 1.00 0.00 H new ATOM 56 N GLU A 4 -1.549 5.272 -3.674 1.00 0.00 N ATOM 57 CA GLU A 4 -2.237 4.868 -4.886 1.00 0.00 C ATOM 58 C GLU A 4 -1.587 3.627 -5.487 1.00 0.00 C ATOM 59 O GLU A 4 -2.272 2.639 -5.753 1.00 0.00 O ATOM 60 CB GLU A 4 -2.247 6.028 -5.890 1.00 0.00 C ATOM 61 CG GLU A 4 -3.357 7.027 -5.551 1.00 0.00 C ATOM 62 CD GLU A 4 -3.356 8.204 -6.521 1.00 0.00 C ATOM 63 OE1 GLU A 4 -2.932 9.295 -6.145 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.838 7.949 -7.769 1.00 0.00 O ATOM 0 H GLU A 4 -1.048 6.156 -3.760 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.268 4.614 -4.640 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.281 6.533 -5.880 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.394 5.642 -6.899 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.324 6.525 -5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.223 7.392 -4.533 1.00 0.00 H new ATOM 72 N ASP A 5 -0.267 3.671 -5.686 1.00 0.00 N ATOM 73 CA ASP A 5 0.479 2.537 -6.205 1.00 0.00 C ATOM 74 C ASP A 5 0.355 1.337 -5.261 1.00 0.00 C ATOM 75 O ASP A 5 0.209 0.208 -5.725 1.00 0.00 O ATOM 76 CB ASP A 5 1.931 2.957 -6.433 1.00 0.00 C ATOM 77 CG ASP A 5 2.789 1.852 -7.050 1.00 0.00 C ATOM 78 OD1 ASP A 5 2.260 0.960 -7.710 1.00 0.00 O ATOM 79 OD2 ASP A 5 4.130 1.945 -6.824 1.00 0.00 O ATOM 0 H ASP A 5 0.306 4.492 -5.491 1.00 0.00 H new ATOM 0 HA ASP A 5 0.066 2.221 -7.163 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.952 3.830 -7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.369 3.259 -5.481 1.00 0.00 H new ATOM 85 N PHE A 6 0.364 1.587 -3.944 1.00 0.00 N ATOM 86 CA PHE A 6 0.113 0.556 -2.945 1.00 0.00 C ATOM 87 C PHE A 6 -1.216 -0.156 -3.210 1.00 0.00 C ATOM 88 O PHE A 6 -1.222 -1.358 -3.471 1.00 0.00 O ATOM 89 CB PHE A 6 0.160 1.120 -1.515 1.00 0.00 C ATOM 90 CG PHE A 6 -0.166 0.063 -0.477 1.00 0.00 C ATOM 91 CD1 PHE A 6 0.800 -0.887 -0.107 1.00 0.00 C ATOM 92 CD2 PHE A 6 -1.466 -0.027 0.056 1.00 0.00 C ATOM 93 CE1 PHE A 6 0.416 -2.020 0.624 1.00 0.00 C ATOM 94 CE2 PHE A 6 -1.851 -1.168 0.781 1.00 0.00 C ATOM 95 CZ PHE A 6 -0.919 -2.189 1.021 1.00 0.00 C ATOM 0 H PHE A 6 0.546 2.510 -3.549 1.00 0.00 H new ATOM 0 HA PHE A 6 0.915 -0.178 -3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.152 1.528 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.547 1.945 -1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.834 -0.745 -0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.167 0.781 -0.092 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.152 -2.767 0.883 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.861 -1.259 1.152 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.228 -3.101 1.509 1.00 0.00 H new ATOM 105 N THR A 7 -2.333 0.575 -3.126 1.00 0.00 N ATOM 106 CA THR A 7 -3.670 0.024 -3.203 1.00 0.00 C ATOM 107 C THR A 7 -3.884 -0.757 -4.498 1.00 0.00 C ATOM 108 O THR A 7 -4.361 -1.889 -4.446 1.00 0.00 O ATOM 109 CB THR A 7 -4.694 1.155 -3.055 1.00 0.00 C ATOM 110 OG1 THR A 7 -4.377 2.261 -3.874 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.841 1.619 -1.605 1.00 0.00 C ATOM 0 H THR A 7 -2.321 1.587 -3.000 1.00 0.00 H new ATOM 0 HA THR A 7 -3.805 -0.686 -2.387 1.00 0.00 H new ATOM 0 HB THR A 7 -5.647 0.738 -3.380 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.724 2.831 -3.416 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.577 2.421 -1.552 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.170 0.783 -0.987 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.881 1.984 -1.241 1.00 0.00 H new ATOM 119 N GLN A 8 -3.531 -0.174 -5.652 1.00 0.00 N ATOM 120 CA GLN A 8 -3.748 -0.828 -6.937 1.00 0.00 C ATOM 121 C GLN A 8 -2.887 -2.088 -7.081 1.00 0.00 C ATOM 122 O GLN A 8 -3.349 -3.074 -7.653 1.00 0.00 O ATOM 123 CB GLN A 8 -3.552 0.172 -8.090 1.00 0.00 C ATOM 124 CG GLN A 8 -2.098 0.596 -8.347 1.00 0.00 C ATOM 125 CD GLN A 8 -1.284 -0.410 -9.163 1.00 0.00 C ATOM 126 OE1 GLN A 8 -1.830 -1.164 -9.964 1.00 0.00 O ATOM 127 NE2 GLN A 8 0.035 -0.429 -8.963 1.00 0.00 N ATOM 0 H GLN A 8 -3.096 0.746 -5.716 1.00 0.00 H new ATOM 0 HA GLN A 8 -4.782 -1.169 -6.984 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.952 -0.268 -9.003 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.142 1.064 -7.881 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.098 1.554 -8.868 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.603 0.754 -7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.458 0.210 -8.290 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.620 -1.083 -9.483 1.00 0.00 H new ATOM 136 N ALA A 9 -1.653 -2.076 -6.556 1.00 0.00 N ATOM 137 CA ALA A 9 -0.749 -3.213 -6.674 1.00 0.00 C ATOM 138 C ALA A 9 -1.185 -4.380 -5.789 1.00 0.00 C ATOM 139 O ALA A 9 -1.043 -5.535 -6.190 1.00 0.00 O ATOM 140 CB ALA A 9 0.675 -2.799 -6.284 1.00 0.00 C ATOM 0 H ALA A 9 -1.263 -1.284 -6.045 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.775 -3.539 -7.714 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.341 -3.657 -6.376 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.016 -2.002 -6.945 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.681 -2.444 -5.254 1.00 0.00 H new ATOM 146 N PHE A 10 -1.693 -4.086 -4.585 1.00 0.00 N ATOM 147 CA PHE A 10 -1.933 -5.101 -3.568 1.00 0.00 C ATOM 148 C PHE A 10 -3.375 -5.603 -3.633 1.00 0.00 C ATOM 149 O PHE A 10 -3.620 -6.788 -3.419 1.00 0.00 O ATOM 150 CB PHE A 10 -1.650 -4.506 -2.181 1.00 0.00 C ATOM 151 CG PHE A 10 -0.331 -4.973 -1.609 1.00 0.00 C ATOM 152 CD1 PHE A 10 -0.197 -6.256 -1.048 1.00 0.00 C ATOM 153 CD2 PHE A 10 0.785 -4.122 -1.691 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.066 -6.705 -0.623 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.033 -4.554 -1.220 1.00 0.00 C ATOM 156 CZ PHE A 10 2.184 -5.861 -0.735 1.00 0.00 C ATOM 0 H PHE A 10 -1.946 -3.141 -4.296 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.269 -5.946 -3.750 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.648 -3.418 -2.249 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.455 -4.781 -1.500 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.062 -6.894 -0.944 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.681 -3.135 -2.117 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.177 -7.697 -0.211 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.877 -3.881 -1.231 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.161 -6.220 -0.447 1.00 0.00 H new ATOM 166 N GLY A 11 -4.326 -4.695 -3.878 1.00 0.00 N ATOM 167 CA GLY A 11 -5.747 -4.980 -3.756 1.00 0.00 C ATOM 168 C GLY A 11 -6.181 -4.969 -2.288 1.00 0.00 C ATOM 169 O GLY A 11 -7.114 -5.680 -1.922 1.00 0.00 O ATOM 0 H GLY A 11 -4.123 -3.738 -4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.320 -4.240 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.966 -5.952 -4.197 1.00 0.00 H new ATOM 173 N MET A 12 -5.479 -4.195 -1.446 1.00 0.00 N ATOM 174 CA MET A 12 -5.687 -4.121 -0.006 1.00 0.00 C ATOM 175 C MET A 12 -5.574 -2.668 0.447 1.00 0.00 C ATOM 176 O MET A 12 -5.083 -1.805 -0.281 1.00 0.00 O ATOM 177 CB MET A 12 -4.656 -5.021 0.690 1.00 0.00 C ATOM 178 CG MET A 12 -4.734 -5.111 2.216 1.00 0.00 C ATOM 179 SD MET A 12 -3.808 -6.474 2.988 1.00 0.00 S ATOM 180 CE MET A 12 -2.382 -6.647 1.880 1.00 0.00 C ATOM 0 H MET A 12 -4.727 -3.586 -1.768 1.00 0.00 H new ATOM 0 HA MET A 12 -6.683 -4.474 0.261 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.756 -6.028 0.285 1.00 0.00 H new ATOM 0 HB3 MET A 12 -3.661 -4.667 0.421 1.00 0.00 H new ATOM 0 HG2 MET A 12 -4.373 -4.171 2.634 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.782 -5.204 2.501 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.643 -7.305 2.338 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.708 -7.073 0.931 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.937 -5.668 1.704 1.00 0.00 H new ATOM 190 N THR A 13 -6.043 -2.426 1.670 1.00 0.00 N ATOM 191 CA THR A 13 -6.046 -1.133 2.342 1.00 0.00 C ATOM 192 C THR A 13 -4.770 -0.917 3.158 1.00 0.00 C ATOM 193 O THR A 13 -4.291 -1.855 3.795 1.00 0.00 O ATOM 194 CB THR A 13 -7.318 -0.939 3.202 1.00 0.00 C ATOM 195 OG1 THR A 13 -7.022 -0.399 4.465 1.00 0.00 O ATOM 196 CG2 THR A 13 -8.111 -2.221 3.487 1.00 0.00 C ATOM 0 H THR A 13 -6.450 -3.164 2.245 1.00 0.00 H new ATOM 0 HA THR A 13 -6.064 -0.367 1.567 1.00 0.00 H new ATOM 0 HB THR A 13 -7.918 -0.268 2.587 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.704 0.262 4.706 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.983 -1.982 4.096 1.00 0.00 H new ATOM 0 HG22 THR A 13 -8.436 -2.665 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.478 -2.929 4.022 1.00 0.00 H new ATOM 204 N PRO A 14 -4.240 0.320 3.187 1.00 0.00 N ATOM 205 CA PRO A 14 -3.180 0.716 4.098 1.00 0.00 C ATOM 206 C PRO A 14 -3.524 0.390 5.553 1.00 0.00 C ATOM 207 O PRO A 14 -2.614 0.152 6.343 1.00 0.00 O ATOM 208 CB PRO A 14 -3.014 2.228 3.923 1.00 0.00 C ATOM 209 CG PRO A 14 -3.491 2.469 2.496 1.00 0.00 C ATOM 210 CD PRO A 14 -4.610 1.443 2.338 1.00 0.00 C ATOM 0 HA PRO A 14 -2.263 0.172 3.871 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.610 2.785 4.646 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.978 2.537 4.059 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.853 3.488 2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.693 2.312 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.570 1.862 2.640 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.711 1.131 1.298 1.00 0.00 H new ATOM 218 N ALA A 15 -4.818 0.379 5.917 1.00 0.00 N ATOM 219 CA ALA A 15 -5.226 0.076 7.285 1.00 0.00 C ATOM 220 C ALA A 15 -4.988 -1.403 7.593 1.00 0.00 C ATOM 221 O ALA A 15 -4.368 -1.730 8.605 1.00 0.00 O ATOM 222 CB ALA A 15 -6.687 0.471 7.523 1.00 0.00 C ATOM 0 H ALA A 15 -5.590 0.576 5.281 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.616 0.666 7.968 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -6.965 0.234 8.550 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.807 1.541 7.352 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.329 -0.081 6.837 1.00 0.00 H new ATOM 228 N ALA A 16 -5.449 -2.293 6.701 1.00 0.00 N ATOM 229 CA ALA A 16 -5.195 -3.726 6.805 1.00 0.00 C ATOM 230 C ALA A 16 -3.696 -4.010 6.843 1.00 0.00 C ATOM 231 O ALA A 16 -3.241 -4.840 7.626 1.00 0.00 O ATOM 232 CB ALA A 16 -5.841 -4.467 5.631 1.00 0.00 C ATOM 0 H ALA A 16 -6.008 -2.032 5.889 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.637 -4.083 7.735 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.643 -5.535 5.722 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.917 -4.295 5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.423 -4.099 4.694 1.00 0.00 H new ATOM 238 N PHE A 17 -2.934 -3.305 6.002 1.00 0.00 N ATOM 239 CA PHE A 17 -1.487 -3.415 5.963 1.00 0.00 C ATOM 240 C PHE A 17 -0.892 -3.028 7.319 1.00 0.00 C ATOM 241 O PHE A 17 -0.104 -3.781 7.885 1.00 0.00 O ATOM 242 CB PHE A 17 -0.941 -2.544 4.816 1.00 0.00 C ATOM 243 CG PHE A 17 0.231 -3.145 4.069 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.077 -4.397 3.449 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.450 -2.451 3.946 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.108 -4.929 2.664 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.518 -3.032 3.238 1.00 0.00 C ATOM 248 CZ PHE A 17 2.348 -4.276 2.605 1.00 0.00 C ATOM 0 H PHE A 17 -3.313 -2.640 5.328 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.194 -4.447 5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.747 -2.353 4.107 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.639 -1.579 5.223 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.841 -4.952 3.578 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.565 -1.475 4.394 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.949 -5.840 2.106 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.469 -2.522 3.181 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.172 -4.729 2.073 1.00 0.00 H new ATOM 258 N SER A 18 -1.306 -1.869 7.846 1.00 0.00 N ATOM 259 CA SER A 18 -0.788 -1.281 9.074 1.00 0.00 C ATOM 260 C SER A 18 -1.055 -2.171 10.287 1.00 0.00 C ATOM 261 O SER A 18 -0.261 -2.168 11.226 1.00 0.00 O ATOM 262 CB SER A 18 -1.359 0.126 9.277 1.00 0.00 C ATOM 263 OG SER A 18 -0.740 0.738 10.391 1.00 0.00 O ATOM 0 H SER A 18 -2.034 -1.302 7.411 1.00 0.00 H new ATOM 0 HA SER A 18 0.294 -1.200 8.974 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.195 0.727 8.383 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.437 0.072 9.432 1.00 0.00 H new ATOM 0 HG SER A 18 -1.107 1.638 10.516 1.00 0.00 H new ATOM 269 N ALA A 19 -2.164 -2.922 10.266 1.00 0.00 N ATOM 270 CA ALA A 19 -2.532 -3.847 11.327 1.00 0.00 C ATOM 271 C ALA A 19 -1.458 -4.914 11.566 1.00 0.00 C ATOM 272 O ALA A 19 -1.296 -5.359 12.702 1.00 0.00 O ATOM 273 CB ALA A 19 -3.880 -4.495 11.004 1.00 0.00 C ATOM 0 H ALA A 19 -2.835 -2.898 9.498 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.618 -3.277 12.252 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.151 -5.187 11.801 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.644 -3.722 10.918 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.806 -5.038 10.062 1.00 0.00 H new ATOM 279 N LEU A 20 -0.723 -5.327 10.522 1.00 0.00 N ATOM 280 CA LEU A 20 0.345 -6.312 10.684 1.00 0.00 C ATOM 281 C LEU A 20 1.562 -5.649 11.338 1.00 0.00 C ATOM 282 O LEU A 20 1.733 -4.438 11.196 1.00 0.00 O ATOM 283 CB LEU A 20 0.805 -6.894 9.334 1.00 0.00 C ATOM 284 CG LEU A 20 -0.276 -7.147 8.274 1.00 0.00 C ATOM 285 CD1 LEU A 20 0.426 -7.531 6.965 1.00 0.00 C ATOM 286 CD2 LEU A 20 -1.238 -8.255 8.714 1.00 0.00 C ATOM 0 H LEU A 20 -0.851 -4.995 9.566 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.055 -7.116 11.302 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.544 -6.215 8.908 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.314 -7.838 9.529 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.872 -6.245 8.135 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.320 -7.717 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.079 -6.717 6.650 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.019 -8.432 7.121 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.992 -8.410 7.942 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.682 -9.179 8.869 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.726 -7.965 9.644 1.00 0.00 H new ATOM 298 N PRO A 21 2.448 -6.408 12.004 1.00 0.00 N ATOM 299 CA PRO A 21 3.733 -5.888 12.440 1.00 0.00 C ATOM 300 C PRO A 21 4.504 -5.309 11.253 1.00 0.00 C ATOM 301 O PRO A 21 4.483 -5.859 10.152 1.00 0.00 O ATOM 302 CB PRO A 21 4.488 -7.051 13.084 1.00 0.00 C ATOM 303 CG PRO A 21 3.705 -8.298 12.679 1.00 0.00 C ATOM 304 CD PRO A 21 2.286 -7.783 12.442 1.00 0.00 C ATOM 0 HA PRO A 21 3.608 -5.077 13.158 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.518 -7.098 12.730 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.528 -6.944 14.168 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.119 -8.755 11.780 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.729 -9.056 13.462 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.772 -8.379 11.688 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.690 -7.838 13.353 1.00 0.00 H new ATOM 312 N ARG A 22 5.163 -4.175 11.506 1.00 0.00 N ATOM 313 CA ARG A 22 5.795 -3.318 10.513 1.00 0.00 C ATOM 314 C ARG A 22 6.778 -4.077 9.634 1.00 0.00 C ATOM 315 O ARG A 22 6.897 -3.810 8.440 1.00 0.00 O ATOM 316 CB ARG A 22 6.569 -2.193 11.197 1.00 0.00 C ATOM 317 CG ARG A 22 5.867 -1.564 12.397 1.00 0.00 C ATOM 318 CD ARG A 22 4.426 -1.093 12.141 1.00 0.00 C ATOM 319 NE ARG A 22 4.321 -0.171 11.002 1.00 0.00 N ATOM 320 CZ ARG A 22 3.163 0.313 10.520 1.00 0.00 C ATOM 321 NH1 ARG A 22 1.988 -0.047 11.058 1.00 0.00 N ATOM 322 NH2 ARG A 22 3.179 1.167 9.488 1.00 0.00 N ATOM 0 H ARG A 22 5.273 -3.817 12.455 1.00 0.00 H new ATOM 0 HA ARG A 22 4.989 -2.925 9.894 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.534 -2.582 11.522 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.771 -1.413 10.463 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.856 -2.288 13.212 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.456 -0.712 12.736 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.792 -1.961 11.959 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.045 -0.602 13.036 1.00 0.00 H new ATOM 0 HE ARG A 22 5.185 0.122 10.546 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.965 -0.697 11.844 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.118 0.329 10.681 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.067 1.447 9.072 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.303 1.537 9.119 1.00 0.00 H new ATOM 336 N TRP A 23 7.521 -4.991 10.256 1.00 0.00 N ATOM 337 CA TRP A 23 8.579 -5.727 9.597 1.00 0.00 C ATOM 338 C TRP A 23 7.972 -6.646 8.533 1.00 0.00 C ATOM 339 O TRP A 23 8.477 -6.728 7.416 1.00 0.00 O ATOM 340 CB TRP A 23 9.385 -6.459 10.675 1.00 0.00 C ATOM 341 CG TRP A 23 8.803 -7.771 11.117 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.070 -7.965 12.233 1.00 0.00 C ATOM 343 CD2 TRP A 23 8.833 -9.064 10.436 1.00 0.00 C ATOM 344 NE1 TRP A 23 7.579 -9.254 12.260 1.00 0.00 N ATOM 345 CE2 TRP A 23 7.997 -9.968 11.156 1.00 0.00 C ATOM 346 CE3 TRP A 23 9.416 -9.543 9.243 1.00 0.00 C ATOM 347 CZ2 TRP A 23 7.735 -11.270 10.703 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.168 -10.851 8.784 1.00 0.00 C ATOM 349 CH2 TRP A 23 8.325 -11.711 9.509 1.00 0.00 C ATOM 0 H TRP A 23 7.399 -5.237 11.238 1.00 0.00 H new ATOM 0 HA TRP A 23 9.269 -5.073 9.064 1.00 0.00 H new ATOM 0 HB2 TRP A 23 10.393 -6.633 10.299 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.477 -5.808 11.544 1.00 0.00 H new ATOM 0 HD1 TRP A 23 7.893 -7.220 12.994 1.00 0.00 H new ATOM 0 HE1 TRP A 23 6.985 -9.630 12.999 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.064 -8.895 8.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.087 -11.925 11.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.628 -11.195 7.870 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.132 -12.710 9.147 1.00 0.00 H new ATOM 360 N LYS A 24 6.867 -7.315 8.889 1.00 0.00 N ATOM 361 CA LYS A 24 6.183 -8.271 8.039 1.00 0.00 C ATOM 362 C LYS A 24 5.559 -7.543 6.865 1.00 0.00 C ATOM 363 O LYS A 24 5.809 -7.869 5.711 1.00 0.00 O ATOM 364 CB LYS A 24 5.114 -9.009 8.853 1.00 0.00 C ATOM 365 CG LYS A 24 4.690 -10.298 8.140 1.00 0.00 C ATOM 366 CD LYS A 24 3.716 -11.123 8.987 1.00 0.00 C ATOM 367 CE LYS A 24 2.479 -10.304 9.367 1.00 0.00 C ATOM 368 NZ LYS A 24 1.422 -11.150 9.948 1.00 0.00 N ATOM 0 H LYS A 24 6.422 -7.196 9.799 1.00 0.00 H new ATOM 0 HA LYS A 24 6.893 -9.004 7.657 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.502 -9.245 9.844 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.247 -8.364 8.996 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.222 -10.049 7.187 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.573 -10.896 7.915 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.411 -12.011 8.433 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.218 -11.468 9.891 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.760 -9.531 10.082 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.094 -9.796 8.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.601 -10.561 10.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.136 -11.872 9.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.782 -11.615 10.806 1.00 0.00 H new ATOM 382 N GLN A 25 4.765 -6.533 7.210 1.00 0.00 N ATOM 383 CA GLN A 25 4.143 -5.561 6.344 1.00 0.00 C ATOM 384 C GLN A 25 5.100 -5.106 5.242 1.00 0.00 C ATOM 385 O GLN A 25 4.772 -5.215 4.063 1.00 0.00 O ATOM 386 CB GLN A 25 3.724 -4.442 7.288 1.00 0.00 C ATOM 387 CG GLN A 25 2.885 -3.317 6.704 1.00 0.00 C ATOM 388 CD GLN A 25 2.579 -2.285 7.788 1.00 0.00 C ATOM 389 OE1 GLN A 25 2.590 -1.086 7.522 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.321 -2.737 9.021 1.00 0.00 N ATOM 0 H GLN A 25 4.526 -6.368 8.188 1.00 0.00 H new ATOM 0 HA GLN A 25 3.286 -5.954 5.797 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.166 -4.887 8.112 1.00 0.00 H new ATOM 0 HB3 GLN A 25 4.627 -4.004 7.714 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.417 -2.844 5.879 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.956 -3.717 6.297 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.320 -3.740 9.207 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.125 -2.079 9.775 1.00 0.00 H new ATOM 399 N GLN A 26 6.297 -4.629 5.606 1.00 0.00 N ATOM 400 CA GLN A 26 7.221 -4.096 4.623 1.00 0.00 C ATOM 401 C GLN A 26 7.858 -5.250 3.841 1.00 0.00 C ATOM 402 O GLN A 26 8.147 -5.092 2.657 1.00 0.00 O ATOM 403 CB GLN A 26 8.297 -3.238 5.313 1.00 0.00 C ATOM 404 CG GLN A 26 8.144 -1.763 4.915 1.00 0.00 C ATOM 405 CD GLN A 26 9.483 -1.046 4.752 1.00 0.00 C ATOM 406 OE1 GLN A 26 9.802 -0.566 3.667 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.265 -0.972 5.830 1.00 0.00 N ATOM 0 H GLN A 26 6.637 -4.605 6.567 1.00 0.00 H new ATOM 0 HA GLN A 26 6.680 -3.458 3.925 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.213 -3.340 6.395 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.289 -3.595 5.035 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.589 -1.701 3.979 1.00 0.00 H new ATOM 0 HG3 GLN A 26 7.552 -1.248 5.672 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.959 -1.385 6.711 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.169 -0.502 5.773 1.00 0.00 H new ATOM 416 N ASN A 27 8.059 -6.411 4.480 1.00 0.00 N ATOM 417 CA ASN A 27 8.515 -7.609 3.792 1.00 0.00 C ATOM 418 C ASN A 27 7.542 -8.009 2.675 1.00 0.00 C ATOM 419 O ASN A 27 7.996 -8.466 1.631 1.00 0.00 O ATOM 420 CB ASN A 27 8.765 -8.758 4.779 1.00 0.00 C ATOM 421 CG ASN A 27 9.379 -9.968 4.084 1.00 0.00 C ATOM 422 OD1 ASN A 27 8.676 -10.915 3.744 1.00 0.00 O ATOM 423 ND2 ASN A 27 10.696 -9.940 3.875 1.00 0.00 N ATOM 0 H ASN A 27 7.909 -6.538 5.481 1.00 0.00 H new ATOM 0 HA ASN A 27 9.471 -7.383 3.320 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.429 -8.418 5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.825 -9.046 5.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.156 -10.726 3.416 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.243 -9.132 4.174 1.00 0.00 H new ATOM 430 N LEU A 28 6.225 -7.806 2.855 1.00 0.00 N ATOM 431 CA LEU A 28 5.255 -8.067 1.793 1.00 0.00 C ATOM 432 C LEU A 28 5.595 -7.208 0.575 1.00 0.00 C ATOM 433 O LEU A 28 5.809 -7.733 -0.513 1.00 0.00 O ATOM 434 CB LEU A 28 3.798 -7.798 2.219 1.00 0.00 C ATOM 435 CG LEU A 28 3.373 -8.294 3.604 1.00 0.00 C ATOM 436 CD1 LEU A 28 1.868 -8.109 3.805 1.00 0.00 C ATOM 437 CD2 LEU A 28 3.736 -9.756 3.820 1.00 0.00 C ATOM 0 H LEU A 28 5.816 -7.463 3.724 1.00 0.00 H new ATOM 0 HA LEU A 28 5.324 -9.128 1.554 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.627 -6.722 2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.140 -8.254 1.480 1.00 0.00 H new ATOM 0 HG LEU A 28 3.916 -7.696 4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.586 -8.468 4.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.616 -7.052 3.717 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.327 -8.675 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.417 -10.067 4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.236 -10.370 3.070 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.815 -9.880 3.730 1.00 0.00 H new ATOM 449 N LYS A 29 5.657 -5.886 0.780 1.00 0.00 N ATOM 450 CA LYS A 29 5.957 -4.885 -0.235 1.00 0.00 C ATOM 451 C LYS A 29 7.254 -5.220 -0.983 1.00 0.00 C ATOM 452 O LYS A 29 7.315 -5.126 -2.210 1.00 0.00 O ATOM 453 CB LYS A 29 6.046 -3.524 0.470 1.00 0.00 C ATOM 454 CG LYS A 29 6.170 -2.350 -0.503 1.00 0.00 C ATOM 455 CD LYS A 29 6.534 -1.044 0.213 1.00 0.00 C ATOM 456 CE LYS A 29 7.946 -1.100 0.812 1.00 0.00 C ATOM 457 NZ LYS A 29 8.509 0.246 1.006 1.00 0.00 N ATOM 0 H LYS A 29 5.492 -5.474 1.698 1.00 0.00 H new ATOM 0 HA LYS A 29 5.170 -4.864 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.159 -3.383 1.088 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.905 -3.525 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.930 -2.578 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.228 -2.220 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 29 6.469 -0.213 -0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.810 -0.849 1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.915 -1.623 1.768 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.598 -1.676 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.213 0.221 1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.965 0.562 0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.747 0.908 1.258 1.00 0.00 H new ATOM 471 N LYS A 30 8.289 -5.606 -0.230 1.00 0.00 N ATOM 472 CA LYS A 30 9.618 -5.895 -0.716 1.00 0.00 C ATOM 473 C LYS A 30 9.638 -7.168 -1.569 1.00 0.00 C ATOM 474 O LYS A 30 10.073 -7.127 -2.716 1.00 0.00 O ATOM 475 CB LYS A 30 10.514 -5.997 0.522 1.00 0.00 C ATOM 476 CG LYS A 30 11.983 -6.150 0.155 1.00 0.00 C ATOM 477 CD LYS A 30 12.827 -6.116 1.435 1.00 0.00 C ATOM 478 CE LYS A 30 14.310 -6.382 1.165 1.00 0.00 C ATOM 479 NZ LYS A 30 14.910 -5.367 0.281 1.00 0.00 N ATOM 0 H LYS A 30 8.206 -5.727 0.779 1.00 0.00 H new ATOM 0 HA LYS A 30 9.981 -5.109 -1.379 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.385 -5.106 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.201 -6.849 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.142 -7.089 -0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.288 -5.348 -0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.717 -5.143 1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.449 -6.860 2.136 1.00 0.00 H new ATOM 0 HE2 LYS A 30 14.851 -6.402 2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 30 14.423 -7.367 0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 15.926 -5.561 0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.446 -5.399 -0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.782 -4.423 0.699 1.00 0.00 H new ATOM 493 N GLU A 31 9.178 -8.293 -1.008 1.00 0.00 N ATOM 494 CA GLU A 31 9.202 -9.600 -1.661 1.00 0.00 C ATOM 495 C GLU A 31 8.230 -9.670 -2.843 1.00 0.00 C ATOM 496 O GLU A 31 8.490 -10.393 -3.803 1.00 0.00 O ATOM 497 CB GLU A 31 8.910 -10.707 -0.638 1.00 0.00 C ATOM 498 CG GLU A 31 9.962 -10.789 0.479 1.00 0.00 C ATOM 499 CD GLU A 31 11.352 -11.126 -0.049 1.00 0.00 C ATOM 500 OE1 GLU A 31 11.649 -12.299 -0.263 1.00 0.00 O ATOM 501 OE2 GLU A 31 12.192 -10.069 -0.244 1.00 0.00 O ATOM 0 H GLU A 31 8.773 -8.317 -0.072 1.00 0.00 H new ATOM 0 HA GLU A 31 10.202 -9.752 -2.067 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.930 -10.533 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 31 8.861 -11.666 -1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.999 -9.837 1.009 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.659 -11.545 1.203 1.00 0.00 H new ATOM 509 N LYS A 32 7.141 -8.892 -2.802 1.00 0.00 N ATOM 510 CA LYS A 32 6.238 -8.701 -3.931 1.00 0.00 C ATOM 511 C LYS A 32 6.961 -8.036 -5.108 1.00 0.00 C ATOM 512 O LYS A 32 6.540 -8.200 -6.252 1.00 0.00 O ATOM 513 CB LYS A 32 5.052 -7.846 -3.461 1.00 0.00 C ATOM 514 CG LYS A 32 3.974 -7.613 -4.526 1.00 0.00 C ATOM 515 CD LYS A 32 2.848 -6.790 -3.892 1.00 0.00 C ATOM 516 CE LYS A 32 1.810 -6.306 -4.907 1.00 0.00 C ATOM 517 NZ LYS A 32 0.996 -7.409 -5.445 1.00 0.00 N ATOM 0 H LYS A 32 6.863 -8.373 -1.969 1.00 0.00 H new ATOM 0 HA LYS A 32 5.879 -9.668 -4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 32 4.593 -8.327 -2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.428 -6.880 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.394 -7.087 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.590 -8.565 -4.893 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.350 -7.392 -3.132 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.279 -5.928 -3.383 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.157 -5.573 -4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.317 -5.798 -5.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.108 -7.029 -5.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.523 -7.893 -6.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.781 -8.085 -4.684 1.00 0.00 H new ATOM 531 N GLY A 33 8.036 -7.285 -4.835 1.00 0.00 N ATOM 532 CA GLY A 33 8.766 -6.539 -5.844 1.00 0.00 C ATOM 533 C GLY A 33 8.112 -5.185 -6.118 1.00 0.00 C ATOM 534 O GLY A 33 8.388 -4.576 -7.150 1.00 0.00 O ATOM 0 H GLY A 33 8.420 -7.183 -3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.794 -6.388 -5.515 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.809 -7.118 -6.767 1.00 0.00 H new ATOM 538 N LEU A 34 7.235 -4.724 -5.215 1.00 0.00 N ATOM 539 CA LEU A 34 6.539 -3.456 -5.353 1.00 0.00 C ATOM 540 C LEU A 34 7.483 -2.333 -4.931 1.00 0.00 C ATOM 541 O LEU A 34 7.770 -1.431 -5.715 1.00 0.00 O ATOM 542 CB LEU A 34 5.268 -3.487 -4.491 1.00 0.00 C ATOM 543 CG LEU A 34 4.434 -2.203 -4.602 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.928 -2.014 -6.031 1.00 0.00 C ATOM 545 CD2 LEU A 34 3.230 -2.293 -3.667 1.00 0.00 C ATOM 0 H LEU A 34 6.993 -5.232 -4.364 1.00 0.00 H new ATOM 0 HA LEU A 34 6.240 -3.282 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.655 -4.338 -4.788 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.547 -3.643 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 34 5.065 -1.358 -4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.339 -1.099 -6.090 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.777 -1.944 -6.711 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.307 -2.864 -6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.639 -1.381 -3.747 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.616 -3.149 -3.946 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.575 -2.413 -2.640 1.00 0.00 H new ATOM 557 N PHE A 35 7.957 -2.436 -3.685 1.00 0.00 N ATOM 558 CA PHE A 35 8.908 -1.545 -3.024 1.00 0.00 C ATOM 559 C PHE A 35 8.274 -0.206 -2.629 1.00 0.00 C ATOM 560 O PHE A 35 7.186 0.111 -3.157 1.00 0.00 O ATOM 561 CB PHE A 35 10.173 -1.335 -3.867 1.00 0.00 C ATOM 562 CG PHE A 35 10.846 -2.619 -4.317 1.00 0.00 C ATOM 563 CD1 PHE A 35 11.440 -3.472 -3.368 1.00 0.00 C ATOM 564 CD2 PHE A 35 10.881 -2.963 -5.681 1.00 0.00 C ATOM 565 CE1 PHE A 35 12.069 -4.659 -3.780 1.00 0.00 C ATOM 566 CE2 PHE A 35 11.526 -4.141 -6.096 1.00 0.00 C ATOM 567 CZ PHE A 35 12.124 -4.987 -5.145 1.00 0.00 C ATOM 568 OXT PHE A 35 8.882 0.470 -1.770 1.00 0.00 O ATOM 0 H PHE A 35 7.664 -3.197 -3.072 1.00 0.00 H new ATOM 0 HA PHE A 35 9.206 -2.042 -2.101 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.915 -0.746 -4.747 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.887 -0.748 -3.289 1.00 0.00 H new ATOM 0 HD1 PHE A 35 11.412 -3.213 -2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.411 -2.320 -6.411 1.00 0.00 H new ATOM 0 HE1 PHE A 35 12.510 -5.319 -3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.562 -4.396 -7.145 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.625 -5.889 -5.464 1.00 0.00 H new TER 578 PHE A 35