USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=7 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= 0.902 K(o=2.8,f=-4.6) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -155:sc= 1.93 (180deg=0.485) USER MOD Single : A 2 SER OG : rot 120:sc= 0.548 USER MOD Single : A 7 THR OG1 : rot -84:sc= 0.688 USER MOD Single : A 8 GLN : amide:sc= -0.185 X(o=-0.18,f=-0.0072) USER MOD Single : A 12 MET CE :methyl 157:sc= 0 (180deg=-1.05) USER MOD Single : A 13 THR OG1 : rot 140:sc= 0.199 USER MOD Single : A 18 SER OG : rot -34:sc= 0.72 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.04 K(o=-1,f=-5.9!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0528) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.543 6.604 -4.334 1.00 0.00 C HETATM 2 O ACE A 0 5.525 6.600 -5.024 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.756 7.422 -4.758 1.00 0.00 C HETATM 0 H1 ACE A 0 7.988 8.156 -3.986 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.611 6.760 -4.897 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.539 7.936 -5.694 1.00 0.00 H new ATOM 7 N LEU A 1 6.652 5.918 -3.189 1.00 0.00 N ATOM 8 CA LEU A 1 5.566 5.130 -2.627 1.00 0.00 C ATOM 9 C LEU A 1 4.569 6.074 -1.954 1.00 0.00 C ATOM 10 O LEU A 1 4.664 6.344 -0.758 1.00 0.00 O ATOM 11 CB LEU A 1 6.135 4.067 -1.671 1.00 0.00 C ATOM 12 CG LEU A 1 5.154 2.993 -1.156 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.192 3.482 -0.067 1.00 0.00 C ATOM 14 CD2 LEU A 1 4.356 2.322 -2.280 1.00 0.00 C ATOM 0 H LEU A 1 7.504 5.899 -2.629 1.00 0.00 H new ATOM 0 HA LEU A 1 5.030 4.589 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.957 3.561 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.560 4.580 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 1 5.811 2.253 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.539 2.663 0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.763 3.829 0.794 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.589 4.302 -0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.684 1.577 -1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.773 3.074 -2.812 1.00 0.00 H new ATOM 0 HD23 LEU A 1 5.042 1.837 -2.974 1.00 0.00 H new ATOM 26 N SER A 2 3.610 6.576 -2.737 1.00 0.00 N ATOM 27 CA SER A 2 2.461 7.308 -2.231 1.00 0.00 C ATOM 28 C SER A 2 1.408 6.306 -1.754 1.00 0.00 C ATOM 29 O SER A 2 1.491 5.118 -2.063 1.00 0.00 O ATOM 30 CB SER A 2 1.903 8.206 -3.342 1.00 0.00 C ATOM 31 OG SER A 2 1.447 7.424 -4.428 1.00 0.00 O ATOM 0 H SER A 2 3.616 6.480 -3.752 1.00 0.00 H new ATOM 0 HA SER A 2 2.750 7.940 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.084 8.811 -2.952 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.675 8.896 -3.682 1.00 0.00 H new ATOM 0 HG SER A 2 0.491 7.587 -4.570 1.00 0.00 H new ATOM 37 N ILE A 3 0.394 6.786 -1.025 1.00 0.00 N ATOM 38 CA ILE A 3 -0.745 5.979 -0.621 1.00 0.00 C ATOM 39 C ILE A 3 -1.414 5.391 -1.872 1.00 0.00 C ATOM 40 O ILE A 3 -1.827 4.232 -1.867 1.00 0.00 O ATOM 41 CB ILE A 3 -1.690 6.851 0.245 1.00 0.00 C ATOM 42 CG1 ILE A 3 -1.536 6.366 1.694 1.00 0.00 C ATOM 43 CG2 ILE A 3 -3.167 6.773 -0.184 1.00 0.00 C ATOM 44 CD1 ILE A 3 -2.410 7.106 2.710 1.00 0.00 C ATOM 0 H ILE A 3 0.348 7.752 -0.701 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.444 5.132 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.409 7.897 0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.775 5.303 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.492 6.470 1.989 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.769 7.408 0.466 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.265 7.113 -1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.514 5.743 -0.107 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.236 6.698 3.705 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.157 8.166 2.703 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.460 6.982 2.445 1.00 0.00 H new ATOM 56 N GLU A 4 -1.491 6.180 -2.953 1.00 0.00 N ATOM 57 CA GLU A 4 -2.062 5.743 -4.214 1.00 0.00 C ATOM 58 C GLU A 4 -1.222 4.627 -4.836 1.00 0.00 C ATOM 59 O GLU A 4 -1.761 3.595 -5.227 1.00 0.00 O ATOM 60 CB GLU A 4 -2.224 6.931 -5.172 1.00 0.00 C ATOM 61 CG GLU A 4 -3.312 6.631 -6.212 1.00 0.00 C ATOM 62 CD GLU A 4 -3.269 7.605 -7.387 1.00 0.00 C ATOM 63 OE1 GLU A 4 -3.056 8.797 -7.173 1.00 0.00 O ATOM 64 OE2 GLU A 4 -3.468 7.068 -8.626 1.00 0.00 O ATOM 0 H GLU A 4 -1.154 7.143 -2.967 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.054 5.334 -4.022 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.486 7.827 -4.610 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.278 7.134 -5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.189 5.613 -6.581 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.291 6.681 -5.736 1.00 0.00 H new ATOM 72 N ASP A 5 0.098 4.824 -4.925 1.00 0.00 N ATOM 73 CA ASP A 5 1.004 3.821 -5.464 1.00 0.00 C ATOM 74 C ASP A 5 0.894 2.513 -4.677 1.00 0.00 C ATOM 75 O ASP A 5 0.829 1.445 -5.279 1.00 0.00 O ATOM 76 CB ASP A 5 2.439 4.358 -5.469 1.00 0.00 C ATOM 77 CG ASP A 5 3.410 3.381 -6.127 1.00 0.00 C ATOM 78 OD1 ASP A 5 4.264 2.823 -5.442 1.00 0.00 O ATOM 79 OD2 ASP A 5 3.253 3.193 -7.469 1.00 0.00 O ATOM 0 H ASP A 5 0.561 5.682 -4.625 1.00 0.00 H new ATOM 0 HA ASP A 5 0.721 3.605 -6.494 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.468 5.311 -5.998 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.758 4.552 -4.445 1.00 0.00 H new ATOM 85 N PHE A 6 0.836 2.608 -3.344 1.00 0.00 N ATOM 86 CA PHE A 6 0.672 1.462 -2.467 1.00 0.00 C ATOM 87 C PHE A 6 -0.598 0.681 -2.811 1.00 0.00 C ATOM 88 O PHE A 6 -0.516 -0.498 -3.144 1.00 0.00 O ATOM 89 CB PHE A 6 0.669 1.903 -0.997 1.00 0.00 C ATOM 90 CG PHE A 6 0.443 0.736 -0.059 1.00 0.00 C ATOM 91 CD1 PHE A 6 1.510 -0.116 0.287 1.00 0.00 C ATOM 92 CD2 PHE A 6 -0.814 0.556 0.541 1.00 0.00 C ATOM 93 CE1 PHE A 6 1.377 -1.001 1.369 1.00 0.00 C ATOM 94 CE2 PHE A 6 -0.946 -0.326 1.625 1.00 0.00 C ATOM 95 CZ PHE A 6 0.165 -1.059 2.076 1.00 0.00 C ATOM 0 H PHE A 6 0.903 3.496 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 6 1.520 0.794 -2.619 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.619 2.381 -0.759 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.111 2.649 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.429 -0.089 -0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.674 1.093 0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.203 -1.634 1.656 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.903 -0.441 2.113 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.087 -1.666 2.966 1.00 0.00 H new ATOM 105 N THR A 7 -1.766 1.329 -2.726 1.00 0.00 N ATOM 106 CA THR A 7 -3.057 0.700 -2.932 1.00 0.00 C ATOM 107 C THR A 7 -3.147 0.054 -4.315 1.00 0.00 C ATOM 108 O THR A 7 -3.605 -1.079 -4.429 1.00 0.00 O ATOM 109 CB THR A 7 -4.157 1.749 -2.745 1.00 0.00 C ATOM 110 OG1 THR A 7 -3.871 2.939 -3.444 1.00 0.00 O ATOM 111 CG2 THR A 7 -4.402 2.070 -1.269 1.00 0.00 C ATOM 0 H THR A 7 -1.831 2.323 -2.508 1.00 0.00 H new ATOM 0 HA THR A 7 -3.186 -0.097 -2.199 1.00 0.00 H new ATOM 0 HB THR A 7 -5.065 1.309 -3.158 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.288 3.507 -2.898 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.190 2.818 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.705 1.164 -0.745 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.485 2.457 -0.824 1.00 0.00 H new ATOM 119 N GLN A 8 -2.703 0.764 -5.356 1.00 0.00 N ATOM 120 CA GLN A 8 -2.679 0.250 -6.720 1.00 0.00 C ATOM 121 C GLN A 8 -1.778 -0.984 -6.839 1.00 0.00 C ATOM 122 O GLN A 8 -2.152 -1.954 -7.495 1.00 0.00 O ATOM 123 CB GLN A 8 -2.218 1.353 -7.680 1.00 0.00 C ATOM 124 CG GLN A 8 -3.270 2.467 -7.804 1.00 0.00 C ATOM 125 CD GLN A 8 -2.758 3.661 -8.608 1.00 0.00 C ATOM 126 OE1 GLN A 8 -3.391 4.088 -9.569 1.00 0.00 O ATOM 127 NE2 GLN A 8 -1.618 4.227 -8.204 1.00 0.00 N ATOM 0 H GLN A 8 -2.349 1.717 -5.271 1.00 0.00 H new ATOM 0 HA GLN A 8 -3.689 -0.059 -6.989 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.278 1.776 -7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.023 0.924 -8.663 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.165 2.067 -8.281 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -3.562 2.801 -6.808 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.116 3.847 -7.401 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.249 5.039 -8.698 1.00 0.00 H new ATOM 136 N ALA A 9 -0.595 -0.949 -6.214 1.00 0.00 N ATOM 137 CA ALA A 9 0.398 -2.009 -6.318 1.00 0.00 C ATOM 138 C ALA A 9 -0.024 -3.273 -5.565 1.00 0.00 C ATOM 139 O ALA A 9 0.280 -4.377 -6.012 1.00 0.00 O ATOM 140 CB ALA A 9 1.744 -1.502 -5.796 1.00 0.00 C ATOM 0 H ALA A 9 -0.304 -0.174 -5.618 1.00 0.00 H new ATOM 0 HA ALA A 9 0.489 -2.280 -7.370 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.487 -2.296 -5.874 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.065 -0.645 -6.389 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.641 -1.203 -4.753 1.00 0.00 H new ATOM 146 N PHE A 10 -0.698 -3.112 -4.419 1.00 0.00 N ATOM 147 CA PHE A 10 -1.013 -4.206 -3.506 1.00 0.00 C ATOM 148 C PHE A 10 -2.429 -4.740 -3.696 1.00 0.00 C ATOM 149 O PHE A 10 -2.647 -5.947 -3.614 1.00 0.00 O ATOM 150 CB PHE A 10 -0.837 -3.746 -2.049 1.00 0.00 C ATOM 151 CG PHE A 10 0.278 -4.470 -1.335 1.00 0.00 C ATOM 152 CD1 PHE A 10 0.054 -5.752 -0.803 1.00 0.00 C ATOM 153 CD2 PHE A 10 1.543 -3.872 -1.225 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.099 -6.438 -0.163 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.575 -4.546 -0.557 1.00 0.00 C ATOM 156 CZ PHE A 10 2.366 -5.839 -0.057 1.00 0.00 C ATOM 0 H PHE A 10 -1.042 -2.206 -4.101 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.320 -5.016 -3.734 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -0.636 -2.675 -2.033 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.770 -3.903 -1.508 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.921 -6.209 -0.886 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.721 -2.897 -1.653 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.930 -7.423 0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.534 -4.067 -0.427 1.00 0.00 H new ATOM 0 HZ PHE A 10 3.179 -6.375 0.410 1.00 0.00 H new ATOM 166 N GLY A 11 -3.392 -3.835 -3.882 1.00 0.00 N ATOM 167 CA GLY A 11 -4.807 -4.169 -3.843 1.00 0.00 C ATOM 168 C GLY A 11 -5.275 -4.344 -2.393 1.00 0.00 C ATOM 169 O GLY A 11 -6.218 -5.093 -2.142 1.00 0.00 O ATOM 0 H GLY A 11 -3.206 -2.849 -4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.386 -3.382 -4.326 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.986 -5.087 -4.403 1.00 0.00 H new ATOM 173 N MET A 12 -4.603 -3.672 -1.446 1.00 0.00 N ATOM 174 CA MET A 12 -4.907 -3.685 -0.020 1.00 0.00 C ATOM 175 C MET A 12 -4.843 -2.257 0.509 1.00 0.00 C ATOM 176 O MET A 12 -4.282 -1.362 -0.122 1.00 0.00 O ATOM 177 CB MET A 12 -3.926 -4.611 0.717 1.00 0.00 C ATOM 178 CG MET A 12 -4.156 -4.773 2.224 1.00 0.00 C ATOM 179 SD MET A 12 -3.386 -6.212 3.032 1.00 0.00 S ATOM 180 CE MET A 12 -1.810 -6.391 2.150 1.00 0.00 C ATOM 0 H MET A 12 -3.801 -3.083 -1.669 1.00 0.00 H new ATOM 0 HA MET A 12 -5.911 -4.073 0.151 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.972 -5.597 0.255 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.915 -4.233 0.563 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.793 -3.873 2.720 1.00 0.00 H new ATOM 0 HG3 MET A 12 -5.231 -4.822 2.399 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.100 -6.929 2.779 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.971 -6.947 1.226 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.411 -5.404 1.915 1.00 0.00 H new ATOM 190 N THR A 13 -5.441 -2.071 1.683 1.00 0.00 N ATOM 191 CA THR A 13 -5.561 -0.800 2.383 1.00 0.00 C ATOM 192 C THR A 13 -4.371 -0.555 3.310 1.00 0.00 C ATOM 193 O THR A 13 -3.907 -1.490 3.962 1.00 0.00 O ATOM 194 CB THR A 13 -6.909 -0.690 3.135 1.00 0.00 C ATOM 195 OG1 THR A 13 -6.753 -0.142 4.417 1.00 0.00 O ATOM 196 CG2 THR A 13 -7.644 -2.020 3.346 1.00 0.00 C ATOM 0 H THR A 13 -5.875 -2.840 2.194 1.00 0.00 H new ATOM 0 HA THR A 13 -5.549 -0.011 1.631 1.00 0.00 H new ATOM 0 HB THR A 13 -7.496 -0.051 2.475 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.493 0.474 4.602 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.576 -1.840 3.881 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.862 -2.472 2.379 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.016 -2.694 3.928 1.00 0.00 H new ATOM 204 N PRO A 14 -3.900 0.703 3.416 1.00 0.00 N ATOM 205 CA PRO A 14 -2.945 1.113 4.430 1.00 0.00 C ATOM 206 C PRO A 14 -3.418 0.738 5.836 1.00 0.00 C ATOM 207 O PRO A 14 -2.585 0.484 6.701 1.00 0.00 O ATOM 208 CB PRO A 14 -2.822 2.635 4.305 1.00 0.00 C ATOM 209 CG PRO A 14 -3.191 2.902 2.851 1.00 0.00 C ATOM 210 CD PRO A 14 -4.245 1.834 2.569 1.00 0.00 C ATOM 0 HA PRO A 14 -1.989 0.611 4.280 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.494 3.150 4.991 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.812 2.976 4.532 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.587 3.908 2.712 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.329 2.805 2.190 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.245 2.202 2.797 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.242 1.550 1.517 1.00 0.00 H new ATOM 218 N ALA A 15 -4.741 0.697 6.072 1.00 0.00 N ATOM 219 CA ALA A 15 -5.272 0.350 7.386 1.00 0.00 C ATOM 220 C ALA A 15 -4.972 -1.115 7.703 1.00 0.00 C ATOM 221 O ALA A 15 -4.433 -1.416 8.767 1.00 0.00 O ATOM 222 CB ALA A 15 -6.772 0.650 7.477 1.00 0.00 C ATOM 0 H ALA A 15 -5.452 0.900 5.369 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.778 0.970 8.134 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.137 0.381 8.468 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.942 1.713 7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -7.305 0.070 6.724 1.00 0.00 H new ATOM 228 N ALA A 16 -5.279 -2.019 6.761 1.00 0.00 N ATOM 229 CA ALA A 16 -4.931 -3.431 6.881 1.00 0.00 C ATOM 230 C ALA A 16 -3.427 -3.604 7.071 1.00 0.00 C ATOM 231 O ALA A 16 -2.988 -4.367 7.929 1.00 0.00 O ATOM 232 CB ALA A 16 -5.389 -4.200 5.638 1.00 0.00 C ATOM 0 H ALA A 16 -5.774 -1.787 5.900 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.441 -3.832 7.757 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.122 -5.252 5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.470 -4.108 5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.901 -3.788 4.755 1.00 0.00 H new ATOM 238 N PHE A 17 -2.646 -2.887 6.260 1.00 0.00 N ATOM 239 CA PHE A 17 -1.198 -2.984 6.255 1.00 0.00 C ATOM 240 C PHE A 17 -0.609 -2.564 7.601 1.00 0.00 C ATOM 241 O PHE A 17 0.255 -3.254 8.135 1.00 0.00 O ATOM 242 CB PHE A 17 -0.637 -2.139 5.098 1.00 0.00 C ATOM 243 CG PHE A 17 0.524 -2.776 4.368 1.00 0.00 C ATOM 244 CD1 PHE A 17 0.352 -4.050 3.800 1.00 0.00 C ATOM 245 CD2 PHE A 17 1.748 -2.099 4.211 1.00 0.00 C ATOM 246 CE1 PHE A 17 1.378 -4.628 3.041 1.00 0.00 C ATOM 247 CE2 PHE A 17 2.803 -2.715 3.514 1.00 0.00 C ATOM 248 CZ PHE A 17 2.616 -3.979 2.930 1.00 0.00 C ATOM 0 H PHE A 17 -3.012 -2.217 5.583 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.909 -4.024 6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.437 -1.945 4.384 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.319 -1.173 5.490 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.574 -4.585 3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.877 -1.110 4.624 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.216 -5.572 2.542 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.757 -2.216 3.428 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.427 -4.451 2.395 1.00 0.00 H new ATOM 258 N SER A 18 -1.091 -1.440 8.145 1.00 0.00 N ATOM 259 CA SER A 18 -0.539 -0.781 9.321 1.00 0.00 C ATOM 260 C SER A 18 -0.634 -1.661 10.565 1.00 0.00 C ATOM 261 O SER A 18 0.223 -1.566 11.442 1.00 0.00 O ATOM 262 CB SER A 18 -1.217 0.575 9.550 1.00 0.00 C ATOM 263 OG SER A 18 -2.591 0.422 9.830 1.00 0.00 O ATOM 0 H SER A 18 -1.902 -0.954 7.762 1.00 0.00 H new ATOM 0 HA SER A 18 0.521 -0.608 9.133 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.731 1.092 10.377 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.092 1.200 8.666 1.00 0.00 H new ATOM 0 HG SER A 18 -2.944 -0.342 9.328 1.00 0.00 H new ATOM 269 N ALA A 19 -1.667 -2.513 10.626 1.00 0.00 N ATOM 270 CA ALA A 19 -1.905 -3.435 11.725 1.00 0.00 C ATOM 271 C ALA A 19 -0.732 -4.393 11.952 1.00 0.00 C ATOM 272 O ALA A 19 -0.513 -4.818 13.085 1.00 0.00 O ATOM 273 CB ALA A 19 -3.193 -4.219 11.456 1.00 0.00 C ATOM 0 H ALA A 19 -2.372 -2.575 9.891 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.008 -2.848 12.638 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.376 -4.912 12.278 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.030 -3.526 11.373 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.091 -4.778 10.526 1.00 0.00 H new ATOM 279 N LEU A 20 0.020 -4.740 10.897 1.00 0.00 N ATOM 280 CA LEU A 20 1.145 -5.663 11.035 1.00 0.00 C ATOM 281 C LEU A 20 2.326 -4.949 11.704 1.00 0.00 C ATOM 282 O LEU A 20 2.408 -3.724 11.630 1.00 0.00 O ATOM 283 CB LEU A 20 1.617 -6.193 9.668 1.00 0.00 C ATOM 284 CG LEU A 20 0.512 -6.567 8.667 1.00 0.00 C ATOM 285 CD1 LEU A 20 1.174 -6.865 7.318 1.00 0.00 C ATOM 286 CD2 LEU A 20 -0.293 -7.780 9.144 1.00 0.00 C ATOM 0 H LEU A 20 -0.132 -4.396 9.949 1.00 0.00 H new ATOM 0 HA LEU A 20 0.803 -6.501 11.642 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.254 -5.437 9.209 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.238 -7.073 9.837 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.188 -5.736 8.575 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.409 -7.134 6.589 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.710 -5.981 6.973 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.874 -7.693 7.431 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.065 -8.015 8.411 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.372 -8.636 9.258 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.760 -7.553 10.103 1.00 0.00 H new ATOM 298 N PRO A 21 3.273 -5.675 12.324 1.00 0.00 N ATOM 299 CA PRO A 21 4.529 -5.089 12.761 1.00 0.00 C ATOM 300 C PRO A 21 5.250 -4.465 11.566 1.00 0.00 C ATOM 301 O PRO A 21 5.256 -5.031 10.472 1.00 0.00 O ATOM 302 CB PRO A 21 5.357 -6.223 13.371 1.00 0.00 C ATOM 303 CG PRO A 21 4.663 -7.501 12.897 1.00 0.00 C ATOM 304 CD PRO A 21 3.209 -7.074 12.702 1.00 0.00 C ATOM 0 HA PRO A 21 4.370 -4.299 13.495 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.393 -6.185 13.033 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.375 -6.161 14.459 1.00 0.00 H new ATOM 0 HG2 PRO A 21 5.099 -7.873 11.970 1.00 0.00 H new ATOM 0 HG3 PRO A 21 4.750 -8.300 13.633 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.724 -7.669 11.929 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.632 -7.209 13.617 1.00 0.00 H new ATOM 312 N ARG A 22 5.834 -3.285 11.793 1.00 0.00 N ATOM 313 CA ARG A 22 6.424 -2.440 10.767 1.00 0.00 C ATOM 314 C ARG A 22 7.471 -3.185 9.932 1.00 0.00 C ATOM 315 O ARG A 22 7.560 -2.960 8.726 1.00 0.00 O ATOM 316 CB ARG A 22 7.045 -1.206 11.440 1.00 0.00 C ATOM 317 CG ARG A 22 7.371 -0.091 10.435 1.00 0.00 C ATOM 318 CD ARG A 22 6.370 1.073 10.477 1.00 0.00 C ATOM 319 NE ARG A 22 4.976 0.657 10.238 1.00 0.00 N ATOM 320 CZ ARG A 22 3.973 0.685 11.137 1.00 0.00 C ATOM 321 NH1 ARG A 22 4.201 0.890 12.443 1.00 0.00 N ATOM 322 NH2 ARG A 22 2.714 0.511 10.718 1.00 0.00 N ATOM 0 H ARG A 22 5.908 -2.884 12.728 1.00 0.00 H new ATOM 0 HA ARG A 22 5.638 -2.135 10.076 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.357 -0.822 12.194 1.00 0.00 H new ATOM 0 HB3 ARG A 22 7.957 -1.500 11.960 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.371 0.291 10.638 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.388 -0.511 9.429 1.00 0.00 H new ATOM 0 HD2 ARG A 22 6.434 1.562 11.449 1.00 0.00 H new ATOM 0 HD3 ARG A 22 6.654 1.813 9.729 1.00 0.00 H new ATOM 0 HE ARG A 22 4.750 0.316 9.304 1.00 0.00 H new ATOM 0 HH11 ARG A 22 5.154 1.030 12.779 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.421 0.906 13.100 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.522 0.359 9.728 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.946 0.530 11.389 1.00 0.00 H new ATOM 336 N TRP A 23 8.258 -4.069 10.558 1.00 0.00 N ATOM 337 CA TRP A 23 9.281 -4.818 9.839 1.00 0.00 C ATOM 338 C TRP A 23 8.642 -5.686 8.754 1.00 0.00 C ATOM 339 O TRP A 23 9.108 -5.704 7.616 1.00 0.00 O ATOM 340 CB TRP A 23 10.145 -5.632 10.814 1.00 0.00 C ATOM 341 CG TRP A 23 9.579 -6.954 11.250 1.00 0.00 C ATOM 342 CD1 TRP A 23 8.926 -7.178 12.409 1.00 0.00 C ATOM 343 CD2 TRP A 23 9.565 -8.229 10.534 1.00 0.00 C ATOM 344 NE1 TRP A 23 8.457 -8.475 12.445 1.00 0.00 N ATOM 345 CE2 TRP A 23 8.807 -9.163 11.300 1.00 0.00 C ATOM 346 CE3 TRP A 23 10.064 -8.676 9.290 1.00 0.00 C ATOM 347 CZ2 TRP A 23 8.547 -10.467 10.851 1.00 0.00 C ATOM 348 CZ3 TRP A 23 9.811 -9.983 8.832 1.00 0.00 C ATOM 349 CH2 TRP A 23 9.050 -10.876 9.606 1.00 0.00 C ATOM 0 H TRP A 23 8.202 -4.278 11.555 1.00 0.00 H new ATOM 0 HA TRP A 23 9.949 -4.118 9.337 1.00 0.00 H new ATOM 0 HB2 TRP A 23 11.114 -5.810 10.348 1.00 0.00 H new ATOM 0 HB3 TRP A 23 10.325 -5.026 11.702 1.00 0.00 H new ATOM 0 HD1 TRP A 23 8.790 -6.449 13.194 1.00 0.00 H new ATOM 0 HE1 TRP A 23 7.922 -8.874 13.216 1.00 0.00 H new ATOM 0 HE3 TRP A 23 10.649 -8.004 8.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 7.967 -11.148 11.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.205 -10.302 7.878 1.00 0.00 H new ATOM 0 HH2 TRP A 23 8.853 -11.874 9.244 1.00 0.00 H new ATOM 360 N LYS A 24 7.569 -6.400 9.120 1.00 0.00 N ATOM 361 CA LYS A 24 6.928 -7.374 8.260 1.00 0.00 C ATOM 362 C LYS A 24 6.300 -6.662 7.083 1.00 0.00 C ATOM 363 O LYS A 24 6.647 -6.928 5.940 1.00 0.00 O ATOM 364 CB LYS A 24 5.885 -8.173 9.054 1.00 0.00 C ATOM 365 CG LYS A 24 5.519 -9.463 8.312 1.00 0.00 C ATOM 366 CD LYS A 24 4.650 -10.397 9.162 1.00 0.00 C ATOM 367 CE LYS A 24 3.354 -9.716 9.607 1.00 0.00 C ATOM 368 NZ LYS A 24 2.439 -10.668 10.263 1.00 0.00 N ATOM 0 H LYS A 24 7.125 -6.308 10.034 1.00 0.00 H new ATOM 0 HA LYS A 24 7.668 -8.080 7.883 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.277 -8.414 10.042 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.992 -7.567 9.205 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.988 -9.213 7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.431 -9.984 8.022 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.412 -11.294 8.590 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.212 -10.719 10.039 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.587 -8.902 10.294 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.860 -9.272 8.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.571 -10.173 10.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.198 -11.431 9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 2.902 -11.073 11.102 1.00 0.00 H new ATOM 382 N GLN A 25 5.414 -5.727 7.420 1.00 0.00 N ATOM 383 CA GLN A 25 4.733 -4.774 6.572 1.00 0.00 C ATOM 384 C GLN A 25 5.615 -4.327 5.407 1.00 0.00 C ATOM 385 O GLN A 25 5.254 -4.515 4.248 1.00 0.00 O ATOM 386 CB GLN A 25 4.373 -3.626 7.513 1.00 0.00 C ATOM 387 CG GLN A 25 3.353 -2.615 7.006 1.00 0.00 C ATOM 388 CD GLN A 25 2.986 -1.664 8.142 1.00 0.00 C ATOM 389 OE1 GLN A 25 3.096 -0.446 8.008 1.00 0.00 O ATOM 390 NE2 GLN A 25 2.576 -2.223 9.284 1.00 0.00 N ATOM 0 H GLN A 25 5.133 -5.614 8.394 1.00 0.00 H new ATOM 0 HA GLN A 25 3.848 -5.193 6.093 1.00 0.00 H new ATOM 0 HB2 GLN A 25 3.994 -4.054 8.441 1.00 0.00 H new ATOM 0 HB3 GLN A 25 5.289 -3.089 7.760 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.764 -2.056 6.165 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.463 -3.129 6.643 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.498 -3.237 9.356 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.341 -1.635 10.084 1.00 0.00 H new ATOM 399 N GLN A 26 6.792 -3.769 5.706 1.00 0.00 N ATOM 400 CA GLN A 26 7.684 -3.246 4.690 1.00 0.00 C ATOM 401 C GLN A 26 8.338 -4.386 3.907 1.00 0.00 C ATOM 402 O GLN A 26 8.478 -4.294 2.688 1.00 0.00 O ATOM 403 CB GLN A 26 8.713 -2.351 5.386 1.00 0.00 C ATOM 404 CG GLN A 26 8.664 -0.934 4.820 1.00 0.00 C ATOM 405 CD GLN A 26 9.518 -0.784 3.564 1.00 0.00 C ATOM 406 OE1 GLN A 26 8.988 -0.627 2.467 1.00 0.00 O ATOM 407 NE2 GLN A 26 10.843 -0.825 3.717 1.00 0.00 N ATOM 0 H GLN A 26 7.144 -3.672 6.658 1.00 0.00 H new ATOM 0 HA GLN A 26 7.134 -2.654 3.959 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.516 -2.327 6.458 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.712 -2.766 5.255 1.00 0.00 H new ATOM 0 HG2 GLN A 26 7.631 -0.673 4.588 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.009 -0.230 5.578 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.245 -0.957 4.645 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.453 -0.724 2.906 1.00 0.00 H new ATOM 416 N ASN A 27 8.713 -5.467 4.603 1.00 0.00 N ATOM 417 CA ASN A 27 9.289 -6.649 3.984 1.00 0.00 C ATOM 418 C ASN A 27 8.335 -7.295 2.971 1.00 0.00 C ATOM 419 O ASN A 27 8.817 -7.859 1.995 1.00 0.00 O ATOM 420 CB ASN A 27 9.753 -7.642 5.056 1.00 0.00 C ATOM 421 CG ASN A 27 10.564 -8.782 4.447 1.00 0.00 C ATOM 422 OD1 ASN A 27 11.738 -8.606 4.129 1.00 0.00 O ATOM 423 ND2 ASN A 27 9.947 -9.953 4.281 1.00 0.00 N ATOM 0 H ASN A 27 8.621 -5.538 5.616 1.00 0.00 H new ATOM 0 HA ASN A 27 10.165 -6.336 3.415 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.356 -7.121 5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.886 -8.048 5.577 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.451 -10.742 3.877 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.971 -10.059 4.558 1.00 0.00 H new ATOM 430 N LEU A 28 7.008 -7.202 3.166 1.00 0.00 N ATOM 431 CA LEU A 28 6.029 -7.712 2.207 1.00 0.00 C ATOM 432 C LEU A 28 6.251 -7.062 0.842 1.00 0.00 C ATOM 433 O LEU A 28 6.439 -7.746 -0.158 1.00 0.00 O ATOM 434 CB LEU A 28 4.574 -7.433 2.638 1.00 0.00 C ATOM 435 CG LEU A 28 4.138 -7.863 4.043 1.00 0.00 C ATOM 436 CD1 LEU A 28 2.643 -7.612 4.245 1.00 0.00 C ATOM 437 CD2 LEU A 28 4.427 -9.334 4.291 1.00 0.00 C ATOM 0 H LEU A 28 6.591 -6.772 3.992 1.00 0.00 H new ATOM 0 HA LEU A 28 6.174 -8.791 2.160 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.401 -6.360 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.915 -7.922 1.921 1.00 0.00 H new ATOM 0 HG LEU A 28 4.712 -7.266 4.752 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.354 -7.924 5.249 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.432 -6.550 4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.076 -8.183 3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.105 -9.604 5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.887 -9.939 3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.497 -9.516 4.192 1.00 0.00 H new ATOM 449 N LYS A 29 6.216 -5.730 0.816 1.00 0.00 N ATOM 450 CA LYS A 29 6.335 -4.916 -0.382 1.00 0.00 C ATOM 451 C LYS A 29 7.689 -5.139 -1.058 1.00 0.00 C ATOM 452 O LYS A 29 7.767 -5.214 -2.285 1.00 0.00 O ATOM 453 CB LYS A 29 6.159 -3.458 0.065 1.00 0.00 C ATOM 454 CG LYS A 29 5.853 -2.482 -1.075 1.00 0.00 C ATOM 455 CD LYS A 29 5.383 -1.128 -0.523 1.00 0.00 C ATOM 456 CE LYS A 29 6.314 -0.514 0.533 1.00 0.00 C ATOM 457 NZ LYS A 29 7.666 -0.253 0.009 1.00 0.00 N ATOM 0 H LYS A 29 6.100 -5.173 1.662 1.00 0.00 H new ATOM 0 HA LYS A 29 5.580 -5.184 -1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.352 -3.409 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.068 -3.133 0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.743 -2.341 -1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.084 -2.902 -1.723 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.282 -0.427 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.392 -1.252 -0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.882 0.419 0.896 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.383 -1.187 1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.348 -0.252 0.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.923 -0.995 -0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.682 0.673 -0.465 1.00 0.00 H new ATOM 471 N LYS A 30 8.744 -5.261 -0.244 1.00 0.00 N ATOM 472 CA LYS A 30 10.107 -5.459 -0.683 1.00 0.00 C ATOM 473 C LYS A 30 10.276 -6.823 -1.358 1.00 0.00 C ATOM 474 O LYS A 30 10.755 -6.889 -2.488 1.00 0.00 O ATOM 475 CB LYS A 30 11.014 -5.309 0.544 1.00 0.00 C ATOM 476 CG LYS A 30 12.464 -5.113 0.113 1.00 0.00 C ATOM 477 CD LYS A 30 13.440 -5.204 1.293 1.00 0.00 C ATOM 478 CE LYS A 30 13.185 -4.125 2.353 1.00 0.00 C ATOM 479 NZ LYS A 30 14.208 -4.163 3.412 1.00 0.00 N ATOM 0 H LYS A 30 8.656 -5.222 0.771 1.00 0.00 H new ATOM 0 HA LYS A 30 10.380 -4.717 -1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.688 -4.459 1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.932 -6.194 1.175 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.725 -5.867 -0.630 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.569 -4.141 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.356 -6.188 1.754 1.00 0.00 H new ATOM 0 HD3 LYS A 30 14.461 -5.111 0.923 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.183 -3.142 1.881 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.198 -4.270 2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.009 -3.422 4.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.192 -5.093 3.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.146 -4.001 2.994 1.00 0.00 H new ATOM 493 N GLU A 31 9.891 -7.910 -0.673 1.00 0.00 N ATOM 494 CA GLU A 31 10.056 -9.271 -1.171 1.00 0.00 C ATOM 495 C GLU A 31 9.159 -9.529 -2.384 1.00 0.00 C ATOM 496 O GLU A 31 9.551 -10.252 -3.297 1.00 0.00 O ATOM 497 CB GLU A 31 9.843 -10.293 -0.039 1.00 0.00 C ATOM 498 CG GLU A 31 8.377 -10.566 0.312 1.00 0.00 C ATOM 499 CD GLU A 31 8.250 -11.394 1.588 1.00 0.00 C ATOM 500 OE1 GLU A 31 7.656 -10.929 2.558 1.00 0.00 O ATOM 501 OE2 GLU A 31 8.821 -12.632 1.555 1.00 0.00 O ATOM 0 H GLU A 31 9.454 -7.862 0.248 1.00 0.00 H new ATOM 0 HA GLU A 31 11.082 -9.394 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.315 -11.233 -0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.356 -9.937 0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 31 7.850 -9.620 0.437 1.00 0.00 H new ATOM 0 HG3 GLU A 31 7.896 -11.092 -0.513 1.00 0.00 H new ATOM 509 N LYS A 32 7.974 -8.904 -2.412 1.00 0.00 N ATOM 510 CA LYS A 32 7.082 -8.901 -3.563 1.00 0.00 C ATOM 511 C LYS A 32 7.650 -8.094 -4.740 1.00 0.00 C ATOM 512 O LYS A 32 7.130 -8.204 -5.849 1.00 0.00 O ATOM 513 CB LYS A 32 5.708 -8.367 -3.133 1.00 0.00 C ATOM 514 CG LYS A 32 4.955 -9.433 -2.327 1.00 0.00 C ATOM 515 CD LYS A 32 3.621 -8.876 -1.822 1.00 0.00 C ATOM 516 CE LYS A 32 2.869 -9.896 -0.962 1.00 0.00 C ATOM 517 NZ LYS A 32 2.465 -11.086 -1.734 1.00 0.00 N ATOM 0 H LYS A 32 7.609 -8.379 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 32 6.979 -9.925 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.831 -7.466 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.127 -8.087 -4.012 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.778 -10.311 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.564 -9.758 -1.483 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.801 -7.972 -1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.001 -8.590 -2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.502 -10.203 -0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.984 -9.425 -0.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.873 -11.701 -1.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.924 -10.789 -2.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.312 -11.608 -2.036 1.00 0.00 H new ATOM 531 N GLY A 33 8.707 -7.299 -4.521 1.00 0.00 N ATOM 532 CA GLY A 33 9.374 -6.553 -5.579 1.00 0.00 C ATOM 533 C GLY A 33 8.562 -5.345 -6.047 1.00 0.00 C ATOM 534 O GLY A 33 8.813 -4.832 -7.136 1.00 0.00 O ATOM 0 H GLY A 33 9.119 -7.160 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.348 -6.216 -5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.556 -7.214 -6.426 1.00 0.00 H new ATOM 538 N LEU A 34 7.580 -4.907 -5.250 1.00 0.00 N ATOM 539 CA LEU A 34 6.706 -3.798 -5.597 1.00 0.00 C ATOM 540 C LEU A 34 7.451 -2.480 -5.399 1.00 0.00 C ATOM 541 O LEU A 34 7.470 -1.644 -6.302 1.00 0.00 O ATOM 542 CB LEU A 34 5.431 -3.847 -4.743 1.00 0.00 C ATOM 543 CG LEU A 34 4.616 -5.138 -4.924 1.00 0.00 C ATOM 544 CD1 LEU A 34 3.474 -5.166 -3.902 1.00 0.00 C ATOM 545 CD2 LEU A 34 4.031 -5.279 -6.333 1.00 0.00 C ATOM 0 H LEU A 34 7.374 -5.321 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 34 6.413 -3.876 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.704 -3.744 -3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.803 -2.993 -4.995 1.00 0.00 H new ATOM 0 HG LEU A 34 5.299 -5.973 -4.769 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.895 -6.081 -4.029 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.887 -5.135 -2.894 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.827 -4.303 -4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.466 -6.209 -6.401 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.370 -4.437 -6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.840 -5.292 -7.063 1.00 0.00 H new ATOM 557 N PHE A 35 8.058 -2.296 -4.220 1.00 0.00 N ATOM 558 CA PHE A 35 8.807 -1.095 -3.878 1.00 0.00 C ATOM 559 C PHE A 35 9.696 -1.398 -2.668 1.00 0.00 C ATOM 560 O PHE A 35 9.148 -1.908 -1.666 1.00 0.00 O ATOM 561 CB PHE A 35 7.833 0.064 -3.605 1.00 0.00 C ATOM 562 CG PHE A 35 8.458 1.446 -3.590 1.00 0.00 C ATOM 563 CD1 PHE A 35 9.290 1.849 -2.527 1.00 0.00 C ATOM 564 CD2 PHE A 35 8.199 2.342 -4.646 1.00 0.00 C ATOM 565 CE1 PHE A 35 9.851 3.137 -2.518 1.00 0.00 C ATOM 566 CE2 PHE A 35 8.763 3.629 -4.638 1.00 0.00 C ATOM 567 CZ PHE A 35 9.587 4.028 -3.572 1.00 0.00 C ATOM 568 OXT PHE A 35 10.907 -1.106 -2.757 1.00 0.00 O ATOM 0 H PHE A 35 8.039 -2.989 -3.472 1.00 0.00 H new ATOM 0 HA PHE A 35 9.448 -0.791 -4.706 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.050 0.045 -4.363 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.349 -0.108 -2.644 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.497 1.166 -1.717 1.00 0.00 H new ATOM 0 HD2 PHE A 35 7.564 2.038 -5.465 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.486 3.443 -1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 35 8.563 4.311 -5.451 1.00 0.00 H new ATOM 0 HZ PHE A 35 10.017 5.019 -3.563 1.00 0.00 H new TER 578 PHE A 35