USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 LYS NZ :NH3+ 155:sc= 0.77 (180deg=0) USER MOD Set 1.2: A 17 SER OG : rot -53:sc= -0.0122 USER MOD Single : A 1 SER N :NH3+ 175:sc= 0.549 (180deg=0.531) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0014 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.168 X(o=-0.17,f=-0.2) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.84) USER MOD Single : A 14 HIS : no HE2:sc= -0.287 X(o=-0.29,f=-0.46) USER MOD Single : A 16 ASN : amide:sc=-0.00839 X(o=-0.0084,f=0.33) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 143:sc= 0.766 (180deg=0.0836) USER MOD Single : A 27 LYS NZ :NH3+ 179:sc= 0.0835 (180deg=0.0814) USER MOD Single : A 29 GLN : amide:sc= -0.0365 X(o=-0.037,f=0) USER MOD Single : A 32 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-5.1!) USER MOD Single : A 33 ASN : amide:sc= -0.0201 X(o=-0.02,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.154 13.467 16.926 1.00 0.00 N ATOM 2 CA SER A 1 -3.994 12.222 16.890 1.00 0.00 C ATOM 3 C SER A 1 -4.075 11.675 15.449 1.00 0.00 C ATOM 4 O SER A 1 -3.646 10.564 15.188 1.00 0.00 O ATOM 5 CB SER A 1 -5.409 12.519 17.427 1.00 0.00 C ATOM 6 OG SER A 1 -5.950 13.667 16.775 1.00 0.00 O ATOM 0 H1 SER A 1 -3.176 13.873 17.883 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.173 13.232 16.672 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.530 14.160 16.248 1.00 0.00 H new ATOM 0 HA SER A 1 -3.529 11.468 17.525 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.057 11.658 17.262 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.370 12.687 18.503 1.00 0.00 H new ATOM 0 HG SER A 1 -6.849 13.847 17.121 1.00 0.00 H new ATOM 14 N VAL A 2 -4.615 12.453 14.517 1.00 0.00 N ATOM 15 CA VAL A 2 -4.732 11.994 13.080 1.00 0.00 C ATOM 16 C VAL A 2 -3.361 12.013 12.375 1.00 0.00 C ATOM 17 O VAL A 2 -3.141 11.274 11.430 1.00 0.00 O ATOM 18 CB VAL A 2 -5.739 12.890 12.320 1.00 0.00 C ATOM 19 CG1 VAL A 2 -5.898 12.410 10.869 1.00 0.00 C ATOM 20 CG2 VAL A 2 -7.108 12.832 13.009 1.00 0.00 C ATOM 0 H VAL A 2 -4.980 13.389 14.694 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.095 10.966 13.078 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.359 13.912 12.324 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.610 13.052 10.349 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.933 12.454 10.363 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.264 11.383 10.863 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.814 13.464 12.470 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.471 11.804 13.012 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.014 13.186 14.036 1.00 0.00 H new ATOM 30 N SER A 3 -2.449 12.840 12.837 1.00 0.00 N ATOM 31 CA SER A 3 -1.077 12.926 12.215 1.00 0.00 C ATOM 32 C SER A 3 -0.297 11.615 12.385 1.00 0.00 C ATOM 33 O SER A 3 0.530 11.276 11.558 1.00 0.00 O ATOM 34 CB SER A 3 -0.282 14.080 12.841 1.00 0.00 C ATOM 35 OG SER A 3 -0.887 15.318 12.485 1.00 0.00 O ATOM 0 H SER A 3 -2.595 13.468 13.628 1.00 0.00 H new ATOM 0 HA SER A 3 -1.211 13.108 11.149 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.257 13.973 13.925 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.751 14.055 12.495 1.00 0.00 H new ATOM 0 HG SER A 3 -0.382 16.056 12.885 1.00 0.00 H new ATOM 41 N GLU A 4 -0.582 10.878 13.427 1.00 0.00 N ATOM 42 CA GLU A 4 0.095 9.558 13.673 1.00 0.00 C ATOM 43 C GLU A 4 -0.364 8.547 12.602 1.00 0.00 C ATOM 44 O GLU A 4 0.419 7.733 12.142 1.00 0.00 O ATOM 45 CB GLU A 4 -0.273 9.033 15.072 1.00 0.00 C ATOM 46 CG GLU A 4 0.390 9.908 16.152 1.00 0.00 C ATOM 47 CD GLU A 4 -0.614 10.939 16.687 1.00 0.00 C ATOM 48 OE1 GLU A 4 -1.305 10.625 17.639 1.00 0.00 O ATOM 49 OE2 GLU A 4 -0.675 12.027 16.132 1.00 0.00 O ATOM 0 H GLU A 4 -1.269 11.136 14.135 1.00 0.00 H new ATOM 0 HA GLU A 4 1.176 9.688 13.617 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.355 9.041 15.200 1.00 0.00 H new ATOM 0 HB3 GLU A 4 0.053 7.999 15.179 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.749 9.281 16.968 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.259 10.418 15.735 1.00 0.00 H new ATOM 56 N ILE A 5 -1.621 8.628 12.179 1.00 0.00 N ATOM 57 CA ILE A 5 -2.146 7.708 11.110 1.00 0.00 C ATOM 58 C ILE A 5 -1.682 8.238 9.739 1.00 0.00 C ATOM 59 O ILE A 5 -1.269 7.467 8.890 1.00 0.00 O ATOM 60 CB ILE A 5 -3.691 7.651 11.164 1.00 0.00 C ATOM 61 CG1 ILE A 5 -4.154 7.162 12.552 1.00 0.00 C ATOM 62 CG2 ILE A 5 -4.219 6.685 10.093 1.00 0.00 C ATOM 63 CD1 ILE A 5 -4.897 8.285 13.277 1.00 0.00 C ATOM 0 H ILE A 5 -2.303 9.298 12.535 1.00 0.00 H new ATOM 0 HA ILE A 5 -1.763 6.700 11.268 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.082 8.652 10.980 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.805 6.294 12.443 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.294 6.844 13.141 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.308 6.651 10.138 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.907 7.029 9.107 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.817 5.688 10.273 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.221 7.934 14.256 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -4.233 9.140 13.400 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.767 8.583 12.692 1.00 0.00 H new ATOM 75 N GLN A 6 -1.728 9.553 9.533 1.00 0.00 N ATOM 76 CA GLN A 6 -1.268 10.161 8.236 1.00 0.00 C ATOM 77 C GLN A 6 0.234 9.865 8.033 1.00 0.00 C ATOM 78 O GLN A 6 0.649 9.562 6.936 1.00 0.00 O ATOM 79 CB GLN A 6 -1.515 11.684 8.257 1.00 0.00 C ATOM 80 CG GLN A 6 -1.110 12.326 6.914 1.00 0.00 C ATOM 81 CD GLN A 6 -1.944 11.741 5.762 1.00 0.00 C ATOM 82 OE1 GLN A 6 -3.048 12.179 5.514 1.00 0.00 O ATOM 83 NE2 GLN A 6 -1.461 10.759 5.044 1.00 0.00 N ATOM 0 H GLN A 6 -2.068 10.227 10.219 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.831 9.727 7.410 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.568 11.883 8.457 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.945 12.138 9.068 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -1.254 13.405 6.963 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -0.050 12.154 6.727 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.534 10.387 5.248 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.012 10.366 4.281 1.00 0.00 H new ATOM 92 N LEU A 7 1.031 9.923 9.094 1.00 0.00 N ATOM 93 CA LEU A 7 2.501 9.609 8.991 1.00 0.00 C ATOM 94 C LEU A 7 2.665 8.103 8.700 1.00 0.00 C ATOM 95 O LEU A 7 3.412 7.726 7.822 1.00 0.00 O ATOM 96 CB LEU A 7 3.190 9.971 10.321 1.00 0.00 C ATOM 97 CG LEU A 7 4.703 9.697 10.242 1.00 0.00 C ATOM 98 CD1 LEU A 7 5.464 10.816 10.955 1.00 0.00 C ATOM 99 CD2 LEU A 7 5.020 8.357 10.919 1.00 0.00 C ATOM 0 H LEU A 7 0.717 10.177 10.031 1.00 0.00 H new ATOM 0 HA LEU A 7 2.958 10.186 8.187 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.017 11.022 10.551 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.752 9.391 11.133 1.00 0.00 H new ATOM 0 HG LEU A 7 5.007 9.657 9.196 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.535 10.621 10.899 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.243 11.769 10.475 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.157 10.856 12.000 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.091 8.165 10.862 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.713 8.396 11.964 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.481 7.557 10.412 1.00 0.00 H new ATOM 111 N MET A 8 1.957 7.251 9.428 1.00 0.00 N ATOM 112 CA MET A 8 2.040 5.760 9.200 1.00 0.00 C ATOM 113 C MET A 8 1.629 5.412 7.750 1.00 0.00 C ATOM 114 O MET A 8 2.262 4.592 7.106 1.00 0.00 O ATOM 115 CB MET A 8 1.095 5.041 10.178 1.00 0.00 C ATOM 116 CG MET A 8 1.771 4.909 11.543 1.00 0.00 C ATOM 117 SD MET A 8 0.598 4.210 12.734 1.00 0.00 S ATOM 118 CE MET A 8 0.960 2.464 12.421 1.00 0.00 C ATOM 0 H MET A 8 1.321 7.530 10.175 1.00 0.00 H new ATOM 0 HA MET A 8 3.068 5.436 9.366 1.00 0.00 H new ATOM 0 HB2 MET A 8 0.163 5.598 10.275 1.00 0.00 H new ATOM 0 HB3 MET A 8 0.838 4.055 9.792 1.00 0.00 H new ATOM 0 HG2 MET A 8 2.650 4.270 11.465 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.116 5.885 11.886 1.00 0.00 H new ATOM 0 HE1 MET A 8 0.335 1.842 13.062 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.753 2.231 11.377 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.010 2.266 12.636 1.00 0.00 H new ATOM 128 N HIS A 9 0.575 6.033 7.245 1.00 0.00 N ATOM 129 CA HIS A 9 0.093 5.761 5.843 1.00 0.00 C ATOM 130 C HIS A 9 0.801 6.654 4.791 1.00 0.00 C ATOM 131 O HIS A 9 0.616 6.440 3.608 1.00 0.00 O ATOM 132 CB HIS A 9 -1.415 6.028 5.775 1.00 0.00 C ATOM 133 CG HIS A 9 -2.036 5.173 4.695 1.00 0.00 C ATOM 134 ND1 HIS A 9 -2.361 3.841 4.898 1.00 0.00 N ATOM 135 CD2 HIS A 9 -2.375 5.445 3.391 1.00 0.00 C ATOM 136 CE1 HIS A 9 -2.868 3.366 3.744 1.00 0.00 C ATOM 137 NE2 HIS A 9 -2.899 4.303 2.794 1.00 0.00 N ATOM 0 H HIS A 9 0.024 6.724 7.753 1.00 0.00 H new ATOM 0 HA HIS A 9 0.325 4.721 5.611 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.877 5.807 6.737 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -1.598 7.082 5.568 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.253 6.401 2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.208 2.350 3.604 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.235 4.203 1.836 1.00 0.00 H new ATOM 145 N ASN A 10 1.577 7.655 5.197 1.00 0.00 N ATOM 146 CA ASN A 10 2.270 8.567 4.204 1.00 0.00 C ATOM 147 C ASN A 10 3.094 7.745 3.182 1.00 0.00 C ATOM 148 O ASN A 10 3.045 8.021 1.997 1.00 0.00 O ATOM 149 CB ASN A 10 3.133 9.621 4.959 1.00 0.00 C ATOM 150 CG ASN A 10 4.620 9.231 5.072 1.00 0.00 C ATOM 151 OD1 ASN A 10 4.968 8.267 5.717 1.00 0.00 O ATOM 152 ND2 ASN A 10 5.521 9.956 4.473 1.00 0.00 N ATOM 0 H ASN A 10 1.759 7.878 6.176 1.00 0.00 H new ATOM 0 HA ASN A 10 1.519 9.111 3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.055 10.579 4.444 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.726 9.763 5.960 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.508 9.709 4.550 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.240 10.770 3.927 1.00 0.00 H new ATOM 159 N LEU A 11 3.807 6.719 3.634 1.00 0.00 N ATOM 160 CA LEU A 11 4.602 5.841 2.692 1.00 0.00 C ATOM 161 C LEU A 11 3.622 5.096 1.768 1.00 0.00 C ATOM 162 O LEU A 11 3.846 5.004 0.574 1.00 0.00 O ATOM 163 CB LEU A 11 5.453 4.820 3.475 1.00 0.00 C ATOM 164 CG LEU A 11 6.323 5.519 4.537 1.00 0.00 C ATOM 165 CD1 LEU A 11 7.239 4.489 5.199 1.00 0.00 C ATOM 166 CD2 LEU A 11 7.185 6.619 3.892 1.00 0.00 C ATOM 0 H LEU A 11 3.870 6.454 4.617 1.00 0.00 H new ATOM 0 HA LEU A 11 5.276 6.466 2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.800 4.092 3.957 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.091 4.268 2.784 1.00 0.00 H new ATOM 0 HG LEU A 11 5.669 5.973 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.856 4.981 5.951 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.634 3.717 5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.881 4.034 4.444 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.792 7.101 4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.836 6.176 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.538 7.360 3.422 1.00 0.00 H new ATOM 178 N GLY A 12 2.513 4.607 2.317 1.00 0.00 N ATOM 179 CA GLY A 12 1.463 3.919 1.492 1.00 0.00 C ATOM 180 C GLY A 12 0.891 4.916 0.458 1.00 0.00 C ATOM 181 O GLY A 12 0.613 4.552 -0.673 1.00 0.00 O ATOM 0 H GLY A 12 2.298 4.661 3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.892 3.056 0.983 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.665 3.546 2.135 1.00 0.00 H new ATOM 185 N LYS A 13 0.771 6.182 0.837 1.00 0.00 N ATOM 186 CA LYS A 13 0.286 7.248 -0.100 1.00 0.00 C ATOM 187 C LYS A 13 1.528 7.947 -0.733 1.00 0.00 C ATOM 188 O LYS A 13 1.555 9.156 -0.911 1.00 0.00 O ATOM 189 CB LYS A 13 -0.562 8.256 0.706 1.00 0.00 C ATOM 190 CG LYS A 13 -1.739 8.762 -0.142 1.00 0.00 C ATOM 191 CD LYS A 13 -1.543 10.247 -0.495 1.00 0.00 C ATOM 192 CE LYS A 13 -1.067 10.387 -1.949 1.00 0.00 C ATOM 193 NZ LYS A 13 -2.242 10.484 -2.866 1.00 0.00 N ATOM 0 H LYS A 13 0.995 6.517 1.774 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.328 6.828 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.936 7.783 1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.058 9.096 1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.819 8.172 -1.055 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.673 8.631 0.405 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.479 10.788 -0.357 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.813 10.696 0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.442 11.274 -2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.452 9.530 -2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.964 10.984 -3.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.574 9.528 -3.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.008 11.007 -2.395 1.00 0.00 H new ATOM 207 N HIS A 14 2.561 7.177 -1.060 1.00 0.00 N ATOM 208 CA HIS A 14 3.816 7.741 -1.661 1.00 0.00 C ATOM 209 C HIS A 14 4.252 6.869 -2.850 1.00 0.00 C ATOM 210 O HIS A 14 4.427 7.367 -3.948 1.00 0.00 O ATOM 211 CB HIS A 14 4.941 7.731 -0.601 1.00 0.00 C ATOM 212 CG HIS A 14 5.232 9.117 -0.081 1.00 0.00 C ATOM 213 ND1 HIS A 14 5.234 10.248 -0.887 1.00 0.00 N ATOM 214 CD2 HIS A 14 5.547 9.559 1.180 1.00 0.00 C ATOM 215 CE1 HIS A 14 5.538 11.301 -0.106 1.00 0.00 C ATOM 216 NE2 HIS A 14 5.738 10.936 1.163 1.00 0.00 N ATOM 0 H HIS A 14 2.577 6.166 -0.929 1.00 0.00 H new ATOM 0 HA HIS A 14 3.627 8.761 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 14 4.654 7.084 0.228 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.847 7.308 -1.036 1.00 0.00 H new ATOM 0 HD1 HIS A 14 5.040 10.276 -1.888 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.633 8.931 2.054 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.611 12.318 -0.462 1.00 0.00 H new ATOM 224 N LEU A 15 4.436 5.571 -2.616 1.00 0.00 N ATOM 225 CA LEU A 15 4.873 4.618 -3.713 1.00 0.00 C ATOM 226 C LEU A 15 3.874 4.692 -4.885 1.00 0.00 C ATOM 227 O LEU A 15 4.238 5.074 -5.985 1.00 0.00 O ATOM 228 CB LEU A 15 4.995 3.120 -3.247 1.00 0.00 C ATOM 229 CG LEU A 15 4.638 2.878 -1.759 1.00 0.00 C ATOM 230 CD1 LEU A 15 3.116 2.874 -1.562 1.00 0.00 C ATOM 231 CD2 LEU A 15 5.192 1.520 -1.320 1.00 0.00 C ATOM 0 H LEU A 15 4.300 5.132 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 15 5.870 4.939 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.343 2.505 -3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.016 2.780 -3.422 1.00 0.00 H new ATOM 0 HG LEU A 15 5.074 3.679 -1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.886 2.703 -0.511 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.707 3.836 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.673 2.081 -2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.943 1.346 -0.273 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.753 0.733 -1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.275 1.513 -1.441 1.00 0.00 H new ATOM 243 N ASN A 16 2.627 4.322 -4.650 1.00 0.00 N ATOM 244 CA ASN A 16 1.586 4.354 -5.739 1.00 0.00 C ATOM 245 C ASN A 16 0.220 4.914 -5.251 1.00 0.00 C ATOM 246 O ASN A 16 -0.622 5.223 -6.078 1.00 0.00 O ATOM 247 CB ASN A 16 1.374 2.928 -6.265 1.00 0.00 C ATOM 248 CG ASN A 16 2.598 2.476 -7.075 1.00 0.00 C ATOM 249 OD1 ASN A 16 3.483 1.837 -6.547 1.00 0.00 O ATOM 250 ND2 ASN A 16 2.691 2.786 -8.341 1.00 0.00 N ATOM 0 H ASN A 16 2.286 3.998 -3.745 1.00 0.00 H new ATOM 0 HA ASN A 16 1.953 5.019 -6.521 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.208 2.246 -5.431 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.481 2.892 -6.890 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.505 2.491 -8.880 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.950 3.323 -8.790 1.00 0.00 H new ATOM 257 N SER A 17 -0.023 5.036 -3.934 1.00 0.00 N ATOM 258 CA SER A 17 -1.348 5.556 -3.408 1.00 0.00 C ATOM 259 C SER A 17 -2.533 4.722 -3.979 1.00 0.00 C ATOM 260 O SER A 17 -3.602 5.242 -4.268 1.00 0.00 O ATOM 261 CB SER A 17 -1.499 7.033 -3.794 1.00 0.00 C ATOM 262 OG SER A 17 -2.586 7.612 -3.079 1.00 0.00 O ATOM 0 H SER A 17 0.651 4.793 -3.208 1.00 0.00 H new ATOM 0 HA SER A 17 -1.364 5.461 -2.322 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.578 7.572 -3.572 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.670 7.122 -4.867 1.00 0.00 H new ATOM 0 HG SER A 17 -3.391 7.069 -3.211 1.00 0.00 H new ATOM 268 N MET A 18 -2.333 3.430 -4.118 1.00 0.00 N ATOM 269 CA MET A 18 -3.404 2.503 -4.638 1.00 0.00 C ATOM 270 C MET A 18 -3.064 1.071 -4.185 1.00 0.00 C ATOM 271 O MET A 18 -3.900 0.403 -3.629 1.00 0.00 O ATOM 272 CB MET A 18 -3.491 2.576 -6.171 1.00 0.00 C ATOM 273 CG MET A 18 -4.858 3.133 -6.584 1.00 0.00 C ATOM 274 SD MET A 18 -5.146 2.796 -8.340 1.00 0.00 S ATOM 275 CE MET A 18 -5.210 4.516 -8.902 1.00 0.00 C ATOM 0 H MET A 18 -1.454 2.966 -3.889 1.00 0.00 H new ATOM 0 HA MET A 18 -4.374 2.801 -4.240 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.696 3.212 -6.560 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.346 1.585 -6.601 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.644 2.678 -5.982 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.896 4.206 -6.398 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.383 4.541 -9.978 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.021 5.035 -8.392 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.264 5.008 -8.675 1.00 0.00 H new ATOM 285 N GLU A 19 -1.818 0.624 -4.358 1.00 0.00 N ATOM 286 CA GLU A 19 -1.389 -0.749 -3.853 1.00 0.00 C ATOM 287 C GLU A 19 -1.786 -0.895 -2.353 1.00 0.00 C ATOM 288 O GLU A 19 -2.127 -1.968 -1.887 1.00 0.00 O ATOM 289 CB GLU A 19 0.147 -0.910 -3.990 1.00 0.00 C ATOM 290 CG GLU A 19 0.890 0.328 -3.445 1.00 0.00 C ATOM 291 CD GLU A 19 2.350 -0.021 -3.149 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.606 -0.547 -2.078 1.00 0.00 O ATOM 293 OE2 GLU A 19 3.185 0.257 -3.991 1.00 0.00 O ATOM 0 H GLU A 19 -1.082 1.152 -4.827 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.886 -1.517 -4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.472 -1.799 -3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.407 -1.061 -5.038 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.842 1.139 -4.172 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.402 0.684 -2.538 1.00 0.00 H new ATOM 300 N ARG A 20 -1.752 0.211 -1.630 1.00 0.00 N ATOM 301 CA ARG A 20 -2.128 0.264 -0.175 1.00 0.00 C ATOM 302 C ARG A 20 -3.633 0.530 -0.024 1.00 0.00 C ATOM 303 O ARG A 20 -4.255 0.066 0.911 1.00 0.00 O ATOM 304 CB ARG A 20 -1.357 1.429 0.474 1.00 0.00 C ATOM 305 CG ARG A 20 0.139 1.319 0.151 1.00 0.00 C ATOM 306 CD ARG A 20 0.890 0.622 1.289 1.00 0.00 C ATOM 307 NE ARG A 20 1.628 -0.554 0.736 1.00 0.00 N ATOM 308 CZ ARG A 20 1.416 -1.751 1.215 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.457 -2.496 0.715 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.170 -2.202 2.190 1.00 0.00 N ATOM 0 H ARG A 20 -1.466 1.114 -2.010 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.884 -0.686 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.746 2.380 0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.505 1.416 1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.276 0.762 -0.776 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.555 2.313 -0.010 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.586 1.315 1.761 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.190 0.299 2.060 1.00 0.00 H new ATOM 0 HE ARG A 20 2.301 -0.422 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.121 -2.140 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.290 -3.431 1.088 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.916 -1.619 2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.010 -3.136 2.569 1.00 0.00 H new ATOM 324 N VAL A 21 -4.199 1.281 -0.942 1.00 0.00 N ATOM 325 CA VAL A 21 -5.664 1.631 -0.901 1.00 0.00 C ATOM 326 C VAL A 21 -6.504 0.433 -1.267 1.00 0.00 C ATOM 327 O VAL A 21 -7.570 0.301 -0.743 1.00 0.00 O ATOM 328 CB VAL A 21 -5.996 2.810 -1.857 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.823 3.734 -1.915 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.373 2.357 -3.280 1.00 0.00 C ATOM 0 H VAL A 21 -3.697 1.676 -1.737 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.896 1.939 0.118 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.873 3.316 -1.453 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.047 4.565 -2.584 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.613 4.118 -0.917 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.952 3.194 -2.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.592 3.231 -3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.542 1.805 -3.718 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.252 1.714 -3.236 1.00 0.00 H new ATOM 340 N GLU A 22 -6.052 -0.423 -2.173 1.00 0.00 N ATOM 341 CA GLU A 22 -6.881 -1.605 -2.568 1.00 0.00 C ATOM 342 C GLU A 22 -7.368 -2.336 -1.287 1.00 0.00 C ATOM 343 O GLU A 22 -8.490 -2.794 -1.212 1.00 0.00 O ATOM 344 CB GLU A 22 -6.091 -2.605 -3.449 1.00 0.00 C ATOM 345 CG GLU A 22 -5.565 -1.974 -4.763 1.00 0.00 C ATOM 346 CD GLU A 22 -6.564 -0.976 -5.378 1.00 0.00 C ATOM 347 OE1 GLU A 22 -7.678 -1.378 -5.683 1.00 0.00 O ATOM 348 OE2 GLU A 22 -6.190 0.170 -5.543 1.00 0.00 O ATOM 0 H GLU A 22 -5.152 -0.347 -2.647 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.725 -1.238 -3.153 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.249 -2.996 -2.878 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.733 -3.452 -3.691 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -4.622 -1.464 -4.566 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.355 -2.764 -5.484 1.00 0.00 H new ATOM 355 N TRP A 23 -6.513 -2.374 -0.268 1.00 0.00 N ATOM 356 CA TRP A 23 -6.845 -2.983 1.066 1.00 0.00 C ATOM 357 C TRP A 23 -8.054 -2.255 1.682 1.00 0.00 C ATOM 358 O TRP A 23 -9.067 -2.853 1.982 1.00 0.00 O ATOM 359 CB TRP A 23 -5.608 -2.757 1.973 1.00 0.00 C ATOM 360 CG TRP A 23 -5.716 -3.464 3.290 1.00 0.00 C ATOM 361 CD1 TRP A 23 -4.916 -4.462 3.610 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.576 -3.246 4.456 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.230 -4.939 4.865 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.249 -4.215 5.435 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.597 -2.339 4.757 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.912 -4.279 6.659 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.263 -2.393 5.989 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.924 -3.363 6.938 1.00 0.00 C ATOM 0 H TRP A 23 -5.569 -1.992 -0.319 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.086 -4.041 0.965 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.714 -3.102 1.453 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.482 -1.689 2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.129 -4.850 2.980 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.765 -5.729 5.313 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.875 -1.589 4.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.644 -5.032 7.385 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.044 -1.680 6.207 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.445 -3.402 7.883 1.00 0.00 H new ATOM 379 N LEU A 24 -7.900 -0.966 1.881 1.00 0.00 N ATOM 380 CA LEU A 24 -8.962 -0.094 2.511 1.00 0.00 C ATOM 381 C LEU A 24 -10.144 0.054 1.545 1.00 0.00 C ATOM 382 O LEU A 24 -11.274 -0.234 1.897 1.00 0.00 O ATOM 383 CB LEU A 24 -8.362 1.306 2.812 1.00 0.00 C ATOM 384 CG LEU A 24 -7.260 1.297 3.910 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.762 0.621 5.185 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.986 0.583 3.414 1.00 0.00 C ATOM 0 H LEU A 24 -7.053 -0.459 1.625 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.308 -0.552 3.438 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.942 1.716 1.893 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.164 1.975 3.122 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.016 2.336 4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.972 0.628 5.936 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.629 1.160 5.565 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.043 -0.409 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.233 0.592 4.202 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.225 -0.448 3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.598 1.099 2.536 1.00 0.00 H new ATOM 398 N ARG A 25 -9.863 0.483 0.329 1.00 0.00 N ATOM 399 CA ARG A 25 -10.915 0.648 -0.746 1.00 0.00 C ATOM 400 C ARG A 25 -11.764 -0.645 -0.890 1.00 0.00 C ATOM 401 O ARG A 25 -12.948 -0.566 -1.163 1.00 0.00 O ATOM 402 CB ARG A 25 -10.203 0.986 -2.077 1.00 0.00 C ATOM 403 CG ARG A 25 -11.157 0.866 -3.278 1.00 0.00 C ATOM 404 CD ARG A 25 -10.657 1.736 -4.439 1.00 0.00 C ATOM 405 NE ARG A 25 -9.308 1.277 -4.909 1.00 0.00 N ATOM 406 CZ ARG A 25 -8.771 1.810 -5.980 1.00 0.00 C ATOM 407 NH1 ARG A 25 -8.257 3.015 -5.923 1.00 0.00 N ATOM 408 NH2 ARG A 25 -8.743 1.131 -7.099 1.00 0.00 N ATOM 0 H ARG A 25 -8.922 0.733 0.027 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.595 1.455 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.804 1.999 -2.029 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.355 0.315 -2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.224 -0.174 -3.596 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.161 1.176 -2.987 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.368 1.693 -5.264 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.601 2.777 -4.121 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.809 0.551 -4.396 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.275 3.536 -5.046 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.839 3.431 -6.755 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.138 0.191 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.326 1.542 -7.934 1.00 0.00 H new ATOM 422 N LYS A 26 -11.187 -1.818 -0.684 1.00 0.00 N ATOM 423 CA LYS A 26 -11.995 -3.078 -0.770 1.00 0.00 C ATOM 424 C LYS A 26 -12.629 -3.351 0.611 1.00 0.00 C ATOM 425 O LYS A 26 -13.759 -3.779 0.682 1.00 0.00 O ATOM 426 CB LYS A 26 -11.104 -4.260 -1.180 1.00 0.00 C ATOM 427 CG LYS A 26 -11.976 -5.423 -1.677 1.00 0.00 C ATOM 428 CD LYS A 26 -11.237 -6.753 -1.470 1.00 0.00 C ATOM 429 CE LYS A 26 -11.711 -7.421 -0.171 1.00 0.00 C ATOM 430 NZ LYS A 26 -12.858 -8.337 -0.455 1.00 0.00 N ATOM 0 H LYS A 26 -10.200 -1.950 -0.462 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.774 -2.961 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.413 -3.951 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.500 -4.583 -0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.923 -5.435 -1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.211 -5.288 -2.733 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.419 -7.415 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.162 -6.578 -1.427 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.891 -7.980 0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.012 -6.661 0.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.785 -9.182 0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.752 -7.845 -0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.835 -8.622 -1.455 1.00 0.00 H new ATOM 444 N LYS A 27 -11.906 -3.086 1.701 1.00 0.00 N ATOM 445 CA LYS A 27 -12.447 -3.309 3.093 1.00 0.00 C ATOM 446 C LYS A 27 -13.786 -2.572 3.286 1.00 0.00 C ATOM 447 O LYS A 27 -14.770 -3.192 3.660 1.00 0.00 O ATOM 448 CB LYS A 27 -11.430 -2.814 4.140 1.00 0.00 C ATOM 449 CG LYS A 27 -10.973 -3.989 5.011 1.00 0.00 C ATOM 450 CD LYS A 27 -9.963 -4.857 4.240 1.00 0.00 C ATOM 451 CE LYS A 27 -10.208 -6.341 4.537 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.210 -6.894 3.574 1.00 0.00 N ATOM 0 H LYS A 27 -10.954 -2.721 1.675 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.615 -4.378 3.225 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.572 -2.362 3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.881 -2.041 4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.518 -3.616 5.929 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -11.833 -4.591 5.303 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.056 -4.672 3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -8.946 -4.584 4.524 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.273 -6.895 4.461 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.568 -6.462 5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.359 -7.904 3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.111 -6.384 3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.858 -6.778 2.602 1.00 0.00 H new ATOM 466 N LEU A 28 -13.844 -1.269 3.006 1.00 0.00 N ATOM 467 CA LEU A 28 -15.148 -0.525 3.151 1.00 0.00 C ATOM 468 C LEU A 28 -16.135 -1.018 2.064 1.00 0.00 C ATOM 469 O LEU A 28 -17.328 -1.080 2.302 1.00 0.00 O ATOM 470 CB LEU A 28 -14.906 1.023 3.158 1.00 0.00 C ATOM 471 CG LEU A 28 -15.038 1.748 1.786 1.00 0.00 C ATOM 472 CD1 LEU A 28 -14.129 1.141 0.723 1.00 0.00 C ATOM 473 CD2 LEU A 28 -16.497 1.768 1.300 1.00 0.00 C ATOM 0 H LEU A 28 -13.055 -0.705 2.690 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.611 -0.739 4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.612 1.477 3.854 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.906 1.211 3.550 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.714 2.776 1.946 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -14.257 1.680 -0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.091 1.216 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.389 0.093 0.578 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.554 2.281 0.340 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -16.857 0.745 1.187 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -17.116 2.292 2.029 1.00 0.00 H new ATOM 485 N GLN A 29 -15.629 -1.413 0.898 1.00 0.00 N ATOM 486 CA GLN A 29 -16.498 -1.967 -0.204 1.00 0.00 C ATOM 487 C GLN A 29 -17.280 -3.186 0.302 1.00 0.00 C ATOM 488 O GLN A 29 -18.462 -3.324 0.043 1.00 0.00 O ATOM 489 CB GLN A 29 -15.621 -2.409 -1.395 1.00 0.00 C ATOM 490 CG GLN A 29 -15.786 -1.441 -2.569 1.00 0.00 C ATOM 491 CD GLN A 29 -16.858 -1.954 -3.553 1.00 0.00 C ATOM 492 OE1 GLN A 29 -16.603 -2.042 -4.735 1.00 0.00 O ATOM 493 NE2 GLN A 29 -18.049 -2.297 -3.125 1.00 0.00 N ATOM 0 H GLN A 29 -14.636 -1.371 0.668 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.191 -1.187 -0.519 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -14.575 -2.446 -1.090 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -15.899 -3.417 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.068 -0.456 -2.197 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.834 -1.326 -3.088 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -18.274 -2.227 -2.133 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.750 -2.634 -3.784 1.00 0.00 H new ATOM 502 N ASP A 30 -16.605 -4.048 1.027 1.00 0.00 N ATOM 503 CA ASP A 30 -17.236 -5.300 1.599 1.00 0.00 C ATOM 504 C ASP A 30 -18.414 -4.963 2.527 1.00 0.00 C ATOM 505 O ASP A 30 -19.361 -5.723 2.624 1.00 0.00 O ATOM 506 CB ASP A 30 -16.199 -6.142 2.389 1.00 0.00 C ATOM 507 CG ASP A 30 -14.864 -6.306 1.627 1.00 0.00 C ATOM 508 OD1 ASP A 30 -14.882 -6.451 0.414 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.838 -6.286 2.282 1.00 0.00 O ATOM 0 H ASP A 30 -15.617 -3.939 1.256 1.00 0.00 H new ATOM 0 HA ASP A 30 -17.603 -5.880 0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -16.008 -5.667 3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -16.618 -7.127 2.597 1.00 0.00 H new ATOM 514 N VAL A 31 -18.362 -3.821 3.177 1.00 0.00 N ATOM 515 CA VAL A 31 -19.479 -3.368 4.099 1.00 0.00 C ATOM 516 C VAL A 31 -20.813 -3.292 3.323 1.00 0.00 C ATOM 517 O VAL A 31 -21.872 -3.555 3.868 1.00 0.00 O ATOM 518 CB VAL A 31 -19.142 -1.983 4.711 1.00 0.00 C ATOM 519 CG1 VAL A 31 -20.227 -1.567 5.716 1.00 0.00 C ATOM 520 CG2 VAL A 31 -17.793 -2.040 5.443 1.00 0.00 C ATOM 0 H VAL A 31 -17.582 -3.167 3.112 1.00 0.00 H new ATOM 0 HA VAL A 31 -19.580 -4.094 4.906 1.00 0.00 H new ATOM 0 HB VAL A 31 -19.092 -1.257 3.900 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -19.978 -0.593 6.138 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -21.190 -1.507 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -20.284 -2.305 6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -17.568 -1.062 5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -17.844 -2.780 6.242 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -17.009 -2.319 4.739 1.00 0.00 H new ATOM 530 N HIS A 32 -20.741 -2.955 2.060 1.00 0.00 N ATOM 531 CA HIS A 32 -21.961 -2.866 1.182 1.00 0.00 C ATOM 532 C HIS A 32 -21.751 -3.735 -0.091 1.00 0.00 C ATOM 533 O HIS A 32 -22.138 -3.356 -1.188 1.00 0.00 O ATOM 534 CB HIS A 32 -22.230 -1.384 0.811 1.00 0.00 C ATOM 535 CG HIS A 32 -20.985 -0.724 0.256 1.00 0.00 C ATOM 536 ND1 HIS A 32 -20.720 -0.660 -1.102 1.00 0.00 N ATOM 537 CD2 HIS A 32 -19.931 -0.097 0.873 1.00 0.00 C ATOM 538 CE1 HIS A 32 -19.551 -0.013 -1.256 1.00 0.00 C ATOM 539 NE2 HIS A 32 -19.028 0.351 -0.084 1.00 0.00 N ATOM 0 H HIS A 32 -19.867 -2.731 1.584 1.00 0.00 H new ATOM 0 HA HIS A 32 -22.831 -3.247 1.717 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -23.032 -1.330 0.075 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -22.570 -0.841 1.693 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -21.305 -1.035 -1.849 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -19.820 0.029 1.940 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -19.091 0.188 -2.213 1.00 0.00 H new ATOM 547 N ASN A 33 -21.140 -4.906 0.060 1.00 0.00 N ATOM 548 CA ASN A 33 -20.893 -5.817 -1.113 1.00 0.00 C ATOM 549 C ASN A 33 -20.905 -7.288 -0.647 1.00 0.00 C ATOM 550 O ASN A 33 -21.662 -8.090 -1.168 1.00 0.00 O ATOM 551 CB ASN A 33 -19.530 -5.479 -1.748 1.00 0.00 C ATOM 552 CG ASN A 33 -19.446 -6.053 -3.167 1.00 0.00 C ATOM 553 OD1 ASN A 33 -19.632 -5.338 -4.130 1.00 0.00 O ATOM 554 ND2 ASN A 33 -19.170 -7.320 -3.345 1.00 0.00 N ATOM 0 H ASN A 33 -20.803 -5.264 0.954 1.00 0.00 H new ATOM 0 HA ASN A 33 -21.681 -5.674 -1.853 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -19.393 -4.398 -1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.725 -5.886 -1.136 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -19.112 -7.702 -4.289 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -19.013 -7.926 -2.540 1.00 0.00 H new ATOM 561 N PHE A 34 -20.068 -7.638 0.317 1.00 0.00 N ATOM 562 CA PHE A 34 -20.012 -9.052 0.824 1.00 0.00 C ATOM 563 C PHE A 34 -20.822 -9.173 2.129 1.00 0.00 C ATOM 564 O PHE A 34 -20.554 -8.424 3.061 1.00 0.00 O ATOM 565 CB PHE A 34 -18.548 -9.457 1.077 1.00 0.00 C ATOM 566 CG PHE A 34 -17.785 -9.492 -0.233 1.00 0.00 C ATOM 567 CD1 PHE A 34 -17.835 -10.628 -1.049 1.00 0.00 C ATOM 568 CD2 PHE A 34 -17.029 -8.385 -0.627 1.00 0.00 C ATOM 569 CE1 PHE A 34 -17.127 -10.653 -2.256 1.00 0.00 C ATOM 570 CE2 PHE A 34 -16.321 -8.409 -1.833 1.00 0.00 C ATOM 571 CZ PHE A 34 -16.370 -9.543 -2.648 1.00 0.00 C ATOM 572 OXT PHE A 34 -21.702 -10.016 2.171 1.00 0.00 O ATOM 0 H PHE A 34 -19.419 -6.997 0.774 1.00 0.00 H new ATOM 0 HA PHE A 34 -20.443 -9.717 0.076 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -18.080 -8.750 1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.510 -10.436 1.555 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -18.419 -11.485 -0.747 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -16.991 -7.508 0.002 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -17.165 -11.530 -2.886 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -15.737 -7.552 -2.134 1.00 0.00 H new ATOM 0 HZ PHE A 34 -15.824 -9.563 -3.580 1.00 0.00 H new TER 582 PHE A 34