USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 16 ASN : amide:sc= -0.0548 K(o=-0.19,f=1.2) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= -0.138 USER MOD Set 2.1: A 8 MET CE :methyl -153:sc= -0.137 (180deg=-1.08) USER MOD Set 2.2: A 9 HIS : no HD1:sc= -0.335 K(o=-0.47,f=-1.5) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.208 USER MOD Single : A 6 GLN : amide:sc= 0.246 X(o=0.25,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0442 X(o=-0.044,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HE2:sc= -0.707 K(o=-0.71,f=-4.1!) USER MOD Single : A 18 MET CE :methyl -161:sc= -0.358 (180deg=-0.617) USER MOD Single : A 26 LYS NZ :NH3+ -123:sc= -0.0736 (180deg=-0.744) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -14.972 1.549 -1.265 1.00 0.00 N ATOM 2 CA SER A 1 -15.552 2.833 -0.748 1.00 0.00 C ATOM 3 C SER A 1 -15.187 3.019 0.741 1.00 0.00 C ATOM 4 O SER A 1 -15.993 2.771 1.630 1.00 0.00 O ATOM 5 CB SER A 1 -17.074 2.710 -0.944 1.00 0.00 C ATOM 6 OG SER A 1 -17.392 2.908 -2.317 1.00 0.00 O ATOM 0 H1 SER A 1 -15.223 1.433 -2.268 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.937 1.572 -1.168 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.353 0.751 -0.718 1.00 0.00 H new ATOM 0 HA SER A 1 -15.161 3.704 -1.274 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.415 1.727 -0.618 1.00 0.00 H new ATOM 0 HB3 SER A 1 -17.591 3.447 -0.330 1.00 0.00 H new ATOM 0 HG SER A 1 -18.361 2.828 -2.443 1.00 0.00 H new ATOM 14 N VAL A 2 -13.964 3.444 1.009 1.00 0.00 N ATOM 15 CA VAL A 2 -13.494 3.652 2.419 1.00 0.00 C ATOM 16 C VAL A 2 -12.765 5.023 2.508 1.00 0.00 C ATOM 17 O VAL A 2 -13.314 6.023 2.072 1.00 0.00 O ATOM 18 CB VAL A 2 -12.570 2.436 2.728 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.406 1.154 2.846 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.500 2.243 1.629 1.00 0.00 C ATOM 0 H VAL A 2 -13.266 3.657 0.296 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.298 3.692 3.154 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.065 2.640 3.672 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.750 0.311 3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.131 1.265 3.652 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.931 0.974 1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.874 1.386 1.877 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.990 2.069 0.671 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.881 3.138 1.563 1.00 0.00 H new ATOM 30 N SER A 3 -11.548 5.087 3.040 1.00 0.00 N ATOM 31 CA SER A 3 -10.804 6.388 3.118 1.00 0.00 C ATOM 32 C SER A 3 -9.496 6.288 2.311 1.00 0.00 C ATOM 33 O SER A 3 -9.107 5.210 1.910 1.00 0.00 O ATOM 34 CB SER A 3 -10.529 6.623 4.617 1.00 0.00 C ATOM 35 OG SER A 3 -9.484 5.767 5.073 1.00 0.00 O ATOM 0 H SER A 3 -11.046 4.286 3.422 1.00 0.00 H new ATOM 0 HA SER A 3 -11.370 7.218 2.696 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.253 7.664 4.783 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.436 6.438 5.193 1.00 0.00 H new ATOM 0 HG SER A 3 -9.320 5.929 6.025 1.00 0.00 H new ATOM 41 N GLU A 4 -8.811 7.397 2.082 1.00 0.00 N ATOM 42 CA GLU A 4 -7.508 7.354 1.305 1.00 0.00 C ATOM 43 C GLU A 4 -6.499 6.388 1.978 1.00 0.00 C ATOM 44 O GLU A 4 -5.757 5.694 1.303 1.00 0.00 O ATOM 45 CB GLU A 4 -6.959 8.795 1.319 1.00 0.00 C ATOM 46 CG GLU A 4 -6.287 9.121 -0.028 1.00 0.00 C ATOM 47 CD GLU A 4 -5.008 8.284 -0.210 1.00 0.00 C ATOM 48 OE1 GLU A 4 -4.044 8.537 0.498 1.00 0.00 O ATOM 49 OE2 GLU A 4 -5.017 7.402 -1.054 1.00 0.00 O ATOM 0 H GLU A 4 -9.093 8.325 2.396 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.666 6.993 0.289 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.769 9.499 1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.240 8.910 2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.980 8.919 -0.845 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.043 10.182 -0.072 1.00 0.00 H new ATOM 56 N ILE A 5 -6.493 6.337 3.301 1.00 0.00 N ATOM 57 CA ILE A 5 -5.559 5.421 4.051 1.00 0.00 C ATOM 58 C ILE A 5 -6.072 3.971 3.974 1.00 0.00 C ATOM 59 O ILE A 5 -5.352 3.084 3.561 1.00 0.00 O ATOM 60 CB ILE A 5 -5.576 5.927 5.514 1.00 0.00 C ATOM 61 CG1 ILE A 5 -5.005 7.359 5.591 1.00 0.00 C ATOM 62 CG2 ILE A 5 -4.732 5.001 6.405 1.00 0.00 C ATOM 63 CD1 ILE A 5 -6.084 8.322 6.098 1.00 0.00 C ATOM 0 H ILE A 5 -7.103 6.898 3.896 1.00 0.00 H new ATOM 0 HA ILE A 5 -4.551 5.429 3.635 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.608 5.929 5.864 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.143 7.381 6.257 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.656 7.674 4.608 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -4.751 5.367 7.432 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.142 3.991 6.372 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.704 4.987 6.044 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.675 9.331 6.150 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.933 8.309 5.415 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.412 8.011 7.090 1.00 0.00 H new ATOM 75 N GLN A 6 -7.312 3.740 4.374 1.00 0.00 N ATOM 76 CA GLN A 6 -7.908 2.362 4.344 1.00 0.00 C ATOM 77 C GLN A 6 -7.929 1.797 2.901 1.00 0.00 C ATOM 78 O GLN A 6 -7.676 0.622 2.705 1.00 0.00 O ATOM 79 CB GLN A 6 -9.321 2.562 4.927 1.00 0.00 C ATOM 80 CG GLN A 6 -10.199 1.333 4.711 1.00 0.00 C ATOM 81 CD GLN A 6 -9.761 0.189 5.640 1.00 0.00 C ATOM 82 OE1 GLN A 6 -10.280 0.049 6.730 1.00 0.00 O ATOM 83 NE2 GLN A 6 -8.823 -0.642 5.258 1.00 0.00 N ATOM 0 H GLN A 6 -7.941 4.463 4.724 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.337 1.630 4.915 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -9.248 2.774 5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.788 3.429 4.461 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.242 1.586 4.902 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.134 1.011 3.672 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -8.383 -0.530 4.344 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -8.532 -1.401 5.874 1.00 0.00 H new ATOM 92 N LEU A 7 -8.202 2.628 1.903 1.00 0.00 N ATOM 93 CA LEU A 7 -8.212 2.152 0.470 1.00 0.00 C ATOM 94 C LEU A 7 -6.811 1.655 0.060 1.00 0.00 C ATOM 95 O LEU A 7 -6.699 0.662 -0.641 1.00 0.00 O ATOM 96 CB LEU A 7 -8.630 3.366 -0.377 1.00 0.00 C ATOM 97 CG LEU A 7 -8.991 2.917 -1.802 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.309 3.572 -2.229 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.875 3.333 -2.770 1.00 0.00 C ATOM 0 H LEU A 7 -8.418 3.617 2.024 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.899 1.317 0.329 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.484 3.864 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.818 4.092 -0.411 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.103 1.833 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.563 3.253 -3.240 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.102 3.274 -1.544 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.200 4.656 -2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.132 3.014 -3.780 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.761 4.417 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.938 2.864 -2.469 1.00 0.00 H new ATOM 111 N MET A 8 -5.745 2.316 0.518 1.00 0.00 N ATOM 112 CA MET A 8 -4.354 1.847 0.180 1.00 0.00 C ATOM 113 C MET A 8 -4.090 0.483 0.872 1.00 0.00 C ATOM 114 O MET A 8 -3.408 -0.358 0.324 1.00 0.00 O ATOM 115 CB MET A 8 -3.389 2.980 0.643 1.00 0.00 C ATOM 116 CG MET A 8 -2.706 2.656 1.982 1.00 0.00 C ATOM 117 SD MET A 8 -1.812 4.111 2.579 1.00 0.00 S ATOM 118 CE MET A 8 -0.413 3.230 3.316 1.00 0.00 C ATOM 0 H MET A 8 -5.788 3.150 1.104 1.00 0.00 H new ATOM 0 HA MET A 8 -4.206 1.671 -0.886 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.628 3.140 -0.121 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.946 3.912 0.738 1.00 0.00 H new ATOM 0 HG2 MET A 8 -3.451 2.349 2.716 1.00 0.00 H new ATOM 0 HG3 MET A 8 -2.018 1.820 1.857 1.00 0.00 H new ATOM 0 HE1 MET A 8 0.006 3.826 4.127 1.00 0.00 H new ATOM 0 HE2 MET A 8 -0.752 2.271 3.708 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.351 3.062 2.557 1.00 0.00 H new ATOM 128 N HIS A 9 -4.661 0.260 2.055 1.00 0.00 N ATOM 129 CA HIS A 9 -4.483 -1.056 2.772 1.00 0.00 C ATOM 130 C HIS A 9 -5.261 -2.158 2.025 1.00 0.00 C ATOM 131 O HIS A 9 -4.760 -3.257 1.856 1.00 0.00 O ATOM 132 CB HIS A 9 -5.056 -0.869 4.194 1.00 0.00 C ATOM 133 CG HIS A 9 -4.271 0.173 4.962 1.00 0.00 C ATOM 134 ND1 HIS A 9 -2.886 0.270 4.897 1.00 0.00 N ATOM 135 CD2 HIS A 9 -4.673 1.174 5.810 1.00 0.00 C ATOM 136 CE1 HIS A 9 -2.515 1.296 5.683 1.00 0.00 C ATOM 137 NE2 HIS A 9 -3.565 1.881 6.263 1.00 0.00 N ATOM 0 H HIS A 9 -5.241 0.938 2.548 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.434 -1.350 2.813 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.102 -0.569 4.132 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.028 -1.818 4.729 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.697 1.382 6.084 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.491 1.609 5.827 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.556 2.676 6.902 1.00 0.00 H new ATOM 145 N ASN A 10 -6.473 -1.853 1.559 1.00 0.00 N ATOM 146 CA ASN A 10 -7.297 -2.862 0.791 1.00 0.00 C ATOM 147 C ASN A 10 -6.578 -3.251 -0.516 1.00 0.00 C ATOM 148 O ASN A 10 -6.484 -4.421 -0.846 1.00 0.00 O ATOM 149 CB ASN A 10 -8.635 -2.169 0.472 1.00 0.00 C ATOM 150 CG ASN A 10 -9.590 -2.288 1.667 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.015 -3.373 2.016 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.954 -1.213 2.311 1.00 0.00 N ATOM 0 H ASN A 10 -6.921 -0.945 1.682 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.447 -3.774 1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.462 -1.118 0.238 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -9.087 -2.622 -0.411 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.592 -1.285 3.103 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.600 -0.301 2.022 1.00 0.00 H new ATOM 159 N LEU A 11 -6.055 -2.271 -1.243 1.00 0.00 N ATOM 160 CA LEU A 11 -5.316 -2.557 -2.522 1.00 0.00 C ATOM 161 C LEU A 11 -3.789 -2.422 -2.303 1.00 0.00 C ATOM 162 O LEU A 11 -3.065 -1.949 -3.169 1.00 0.00 O ATOM 163 CB LEU A 11 -5.835 -1.501 -3.508 1.00 0.00 C ATOM 164 CG LEU A 11 -5.639 -1.980 -4.956 1.00 0.00 C ATOM 165 CD1 LEU A 11 -6.690 -3.043 -5.304 1.00 0.00 C ATOM 166 CD2 LEU A 11 -5.785 -0.788 -5.908 1.00 0.00 C ATOM 0 H LEU A 11 -6.113 -1.283 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.481 -3.570 -2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.891 -1.308 -3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.307 -0.560 -3.355 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.645 -2.415 -5.059 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.544 -3.377 -6.331 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.586 -3.892 -4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.688 -2.616 -5.200 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.647 -1.124 -6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.779 -0.355 -5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.033 -0.036 -5.668 1.00 0.00 H new ATOM 178 N GLY A 12 -3.303 -2.841 -1.148 1.00 0.00 N ATOM 179 CA GLY A 12 -1.839 -2.756 -0.842 1.00 0.00 C ATOM 180 C GLY A 12 -1.347 -4.073 -0.213 1.00 0.00 C ATOM 181 O GLY A 12 -0.529 -4.045 0.688 1.00 0.00 O ATOM 0 H GLY A 12 -3.870 -3.242 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.281 -2.551 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.651 -1.927 -0.160 1.00 0.00 H new ATOM 185 N LYS A 13 -1.849 -5.221 -0.667 1.00 0.00 N ATOM 186 CA LYS A 13 -1.413 -6.549 -0.069 1.00 0.00 C ATOM 187 C LYS A 13 -1.544 -7.757 -1.035 1.00 0.00 C ATOM 188 O LYS A 13 -1.510 -8.901 -0.606 1.00 0.00 O ATOM 189 CB LYS A 13 -2.295 -6.781 1.169 1.00 0.00 C ATOM 190 CG LYS A 13 -3.761 -6.288 0.994 1.00 0.00 C ATOM 191 CD LYS A 13 -4.482 -7.041 -0.141 1.00 0.00 C ATOM 192 CE LYS A 13 -4.731 -8.507 0.258 1.00 0.00 C ATOM 193 NZ LYS A 13 -4.814 -9.268 -1.027 1.00 0.00 N ATOM 0 H LYS A 13 -2.535 -5.294 -1.418 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.351 -6.487 0.168 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.305 -7.846 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.849 -6.271 2.023 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.306 -6.428 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.763 -5.219 0.781 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.430 -6.553 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.882 -7.002 -1.050 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.923 -8.885 0.885 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.653 -8.605 0.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.983 -10.274 -0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.596 -8.895 -1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.921 -9.165 -1.550 1.00 0.00 H new ATOM 207 N HIS A 14 -1.665 -7.513 -2.311 1.00 0.00 N ATOM 208 CA HIS A 14 -1.772 -8.631 -3.335 1.00 0.00 C ATOM 209 C HIS A 14 -0.434 -8.790 -4.082 1.00 0.00 C ATOM 210 O HIS A 14 -0.006 -9.893 -4.366 1.00 0.00 O ATOM 211 CB HIS A 14 -2.941 -8.280 -4.311 1.00 0.00 C ATOM 212 CG HIS A 14 -2.979 -6.800 -4.648 1.00 0.00 C ATOM 213 ND1 HIS A 14 -2.185 -6.240 -5.636 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.660 -5.752 -4.077 1.00 0.00 C ATOM 215 CE1 HIS A 14 -2.400 -4.913 -5.622 1.00 0.00 C ATOM 216 NE2 HIS A 14 -3.293 -4.563 -4.694 1.00 0.00 N ATOM 0 H HIS A 14 -1.696 -6.574 -2.709 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.984 -9.584 -2.851 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.832 -8.858 -5.229 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.889 -8.573 -3.860 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.553 -6.742 -6.260 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.373 -5.840 -3.270 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.909 -4.214 -6.283 1.00 0.00 H new ATOM 224 N LEU A 15 0.191 -7.665 -4.364 1.00 0.00 N ATOM 225 CA LEU A 15 1.531 -7.534 -5.074 1.00 0.00 C ATOM 226 C LEU A 15 2.374 -8.836 -5.092 1.00 0.00 C ATOM 227 O LEU A 15 2.535 -9.439 -6.141 1.00 0.00 O ATOM 228 CB LEU A 15 2.310 -6.424 -4.300 1.00 0.00 C ATOM 229 CG LEU A 15 1.427 -5.191 -4.006 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.771 -5.325 -2.622 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.283 -3.925 -4.035 1.00 0.00 C ATOM 0 H LEU A 15 -0.202 -6.758 -4.112 1.00 0.00 H new ATOM 0 HA LEU A 15 1.352 -7.297 -6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.685 -6.832 -3.362 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.178 -6.117 -4.884 1.00 0.00 H new ATOM 0 HG LEU A 15 0.650 -5.128 -4.768 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.151 -4.450 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.151 -6.221 -2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.545 -5.399 -1.858 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.657 -3.057 -3.827 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.065 -3.997 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.738 -3.816 -5.019 1.00 0.00 H new ATOM 243 N ASN A 16 2.924 -9.257 -3.951 1.00 0.00 N ATOM 244 CA ASN A 16 3.777 -10.500 -3.909 1.00 0.00 C ATOM 245 C ASN A 16 3.974 -10.987 -2.450 1.00 0.00 C ATOM 246 O ASN A 16 3.425 -12.001 -2.058 1.00 0.00 O ATOM 247 CB ASN A 16 5.106 -10.070 -4.566 1.00 0.00 C ATOM 248 CG ASN A 16 6.078 -11.249 -4.618 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.906 -12.164 -5.400 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.098 -11.263 -3.813 1.00 0.00 N ATOM 0 H ASN A 16 2.813 -8.787 -3.053 1.00 0.00 H new ATOM 0 HA ASN A 16 3.325 -11.344 -4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.918 -9.700 -5.574 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.549 -9.249 -4.002 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.756 -12.042 -3.837 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.241 -10.495 -3.158 1.00 0.00 H new ATOM 257 N SER A 17 4.746 -10.258 -1.663 1.00 0.00 N ATOM 258 CA SER A 17 5.012 -10.618 -0.215 1.00 0.00 C ATOM 259 C SER A 17 5.745 -9.436 0.447 1.00 0.00 C ATOM 260 O SER A 17 5.290 -8.894 1.440 1.00 0.00 O ATOM 261 CB SER A 17 5.881 -11.898 -0.212 1.00 0.00 C ATOM 262 OG SER A 17 7.074 -11.698 -0.966 1.00 0.00 O ATOM 0 H SER A 17 5.216 -9.406 -1.970 1.00 0.00 H new ATOM 0 HA SER A 17 4.095 -10.807 0.342 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.134 -12.170 0.813 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.315 -12.729 -0.632 1.00 0.00 H new ATOM 0 HG SER A 17 7.611 -12.517 -0.951 1.00 0.00 H new ATOM 268 N MET A 18 6.844 -9.008 -0.152 1.00 0.00 N ATOM 269 CA MET A 18 7.605 -7.821 0.354 1.00 0.00 C ATOM 270 C MET A 18 7.211 -6.564 -0.460 1.00 0.00 C ATOM 271 O MET A 18 7.443 -5.453 -0.013 1.00 0.00 O ATOM 272 CB MET A 18 9.092 -8.156 0.148 1.00 0.00 C ATOM 273 CG MET A 18 9.558 -9.162 1.211 1.00 0.00 C ATOM 274 SD MET A 18 9.696 -8.334 2.819 1.00 0.00 S ATOM 275 CE MET A 18 8.261 -9.108 3.608 1.00 0.00 C ATOM 0 H MET A 18 7.246 -9.443 -0.982 1.00 0.00 H new ATOM 0 HA MET A 18 7.390 -7.612 1.402 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.245 -8.571 -0.848 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.690 -7.247 0.210 1.00 0.00 H new ATOM 0 HG2 MET A 18 8.851 -9.989 1.277 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.521 -9.587 0.926 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.954 -8.513 4.468 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.439 -9.164 2.894 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.525 -10.113 3.937 1.00 0.00 H new ATOM 285 N GLU A 19 6.599 -6.731 -1.643 1.00 0.00 N ATOM 286 CA GLU A 19 6.174 -5.548 -2.476 1.00 0.00 C ATOM 287 C GLU A 19 5.100 -4.726 -1.741 1.00 0.00 C ATOM 288 O GLU A 19 5.109 -3.519 -1.812 1.00 0.00 O ATOM 289 CB GLU A 19 5.627 -6.124 -3.794 1.00 0.00 C ATOM 290 CG GLU A 19 6.765 -6.770 -4.614 1.00 0.00 C ATOM 291 CD GLU A 19 7.936 -5.783 -4.802 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.771 -4.819 -5.534 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.975 -6.009 -4.202 1.00 0.00 O ATOM 0 H GLU A 19 6.383 -7.639 -2.053 1.00 0.00 H new ATOM 0 HA GLU A 19 7.008 -4.872 -2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.857 -6.866 -3.582 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.155 -5.332 -4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.119 -7.668 -4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.386 -7.081 -5.588 1.00 0.00 H new ATOM 300 N ARG A 20 4.207 -5.372 -1.007 1.00 0.00 N ATOM 301 CA ARG A 20 3.156 -4.610 -0.217 1.00 0.00 C ATOM 302 C ARG A 20 3.821 -3.827 0.931 1.00 0.00 C ATOM 303 O ARG A 20 3.374 -2.745 1.269 1.00 0.00 O ATOM 304 CB ARG A 20 2.113 -5.612 0.361 1.00 0.00 C ATOM 305 CG ARG A 20 2.747 -6.917 0.873 1.00 0.00 C ATOM 306 CD ARG A 20 2.586 -8.003 -0.201 1.00 0.00 C ATOM 307 NE ARG A 20 1.435 -8.850 0.234 1.00 0.00 N ATOM 308 CZ ARG A 20 1.376 -10.109 -0.124 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.010 -10.422 -1.346 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.685 -11.051 0.738 1.00 0.00 N ATOM 0 H ARG A 20 4.158 -6.387 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 20 2.653 -3.904 -0.878 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.572 -5.133 1.177 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.380 -5.850 -0.410 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.802 -6.761 1.096 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.268 -7.230 1.801 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.396 -7.559 -1.178 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.495 -8.598 -0.293 1.00 0.00 H new ATOM 0 HE ARG A 20 0.695 -8.448 0.810 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.773 -9.686 -2.012 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.963 -11.401 -1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.971 -10.802 1.685 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.639 -12.031 0.460 1.00 0.00 H new ATOM 324 N VAL A 21 4.894 -4.360 1.515 1.00 0.00 N ATOM 325 CA VAL A 21 5.611 -3.639 2.633 1.00 0.00 C ATOM 326 C VAL A 21 6.160 -2.296 2.109 1.00 0.00 C ATOM 327 O VAL A 21 5.901 -1.261 2.697 1.00 0.00 O ATOM 328 CB VAL A 21 6.767 -4.565 3.095 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.581 -3.878 4.204 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.203 -5.887 3.641 1.00 0.00 C ATOM 0 H VAL A 21 5.298 -5.262 1.261 1.00 0.00 H new ATOM 0 HA VAL A 21 4.943 -3.422 3.467 1.00 0.00 H new ATOM 0 HB VAL A 21 7.409 -4.767 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.390 -4.536 4.522 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.999 -2.946 3.824 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.932 -3.665 5.053 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.024 -6.528 3.962 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.550 -5.681 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.634 -6.390 2.859 1.00 0.00 H new ATOM 340 N GLU A 22 6.896 -2.312 1.002 1.00 0.00 N ATOM 341 CA GLU A 22 7.449 -1.031 0.428 1.00 0.00 C ATOM 342 C GLU A 22 6.328 -0.180 -0.219 1.00 0.00 C ATOM 343 O GLU A 22 6.360 1.027 -0.145 1.00 0.00 O ATOM 344 CB GLU A 22 8.541 -1.430 -0.599 1.00 0.00 C ATOM 345 CG GLU A 22 7.930 -2.132 -1.828 1.00 0.00 C ATOM 346 CD GLU A 22 8.941 -3.097 -2.464 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.272 -4.089 -1.832 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.351 -2.839 -3.583 1.00 0.00 O ATOM 0 H GLU A 22 7.133 -3.155 0.478 1.00 0.00 H new ATOM 0 HA GLU A 22 7.881 -0.408 1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.084 -0.540 -0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.265 -2.091 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.035 -2.679 -1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.621 -1.387 -2.561 1.00 0.00 H new ATOM 355 N TRP A 23 5.338 -0.797 -0.835 1.00 0.00 N ATOM 356 CA TRP A 23 4.224 -0.041 -1.472 1.00 0.00 C ATOM 357 C TRP A 23 3.356 0.690 -0.433 1.00 0.00 C ATOM 358 O TRP A 23 2.812 1.734 -0.736 1.00 0.00 O ATOM 359 CB TRP A 23 3.464 -1.145 -2.207 1.00 0.00 C ATOM 360 CG TRP A 23 2.410 -0.595 -3.066 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.512 -0.431 -4.382 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.101 -0.167 -2.681 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.312 0.082 -4.856 1.00 0.00 N ATOM 364 CE2 TRP A 23 0.403 0.260 -3.824 1.00 0.00 C ATOM 365 CE3 TRP A 23 0.475 -0.118 -1.445 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.909 0.728 -3.736 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.838 0.352 -1.339 1.00 0.00 C ATOM 368 CH2 TRP A 23 -1.534 0.774 -2.485 1.00 0.00 C ATOM 0 H TRP A 23 5.263 -1.811 -0.919 1.00 0.00 H new ATOM 0 HA TRP A 23 4.557 0.760 -2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.160 -1.727 -2.811 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.023 -1.829 -1.482 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.382 -0.658 -4.981 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.124 0.299 -5.835 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.003 -0.444 -0.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.435 1.051 -4.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.319 0.391 -0.373 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -2.549 1.133 -2.400 1.00 0.00 H new ATOM 379 N LEU A 24 3.244 0.185 0.784 1.00 0.00 N ATOM 380 CA LEU A 24 2.425 0.901 1.826 1.00 0.00 C ATOM 381 C LEU A 24 3.251 2.021 2.529 1.00 0.00 C ATOM 382 O LEU A 24 2.826 2.546 3.547 1.00 0.00 O ATOM 383 CB LEU A 24 1.993 -0.185 2.830 1.00 0.00 C ATOM 384 CG LEU A 24 0.842 -1.027 2.247 1.00 0.00 C ATOM 385 CD1 LEU A 24 0.640 -2.279 3.107 1.00 0.00 C ATOM 386 CD2 LEU A 24 -0.455 -0.207 2.234 1.00 0.00 C ATOM 0 H LEU A 24 3.680 -0.683 1.096 1.00 0.00 H new ATOM 0 HA LEU A 24 1.565 1.402 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.840 -0.829 3.066 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.676 0.279 3.764 1.00 0.00 H new ATOM 0 HG LEU A 24 1.094 -1.316 1.227 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.174 -2.876 2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.556 -2.869 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.394 -1.984 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.263 -0.811 1.820 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.708 0.089 3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.316 0.683 1.621 1.00 0.00 H new ATOM 398 N ARG A 25 4.412 2.404 1.986 1.00 0.00 N ATOM 399 CA ARG A 25 5.247 3.495 2.604 1.00 0.00 C ATOM 400 C ARG A 25 5.788 4.460 1.533 1.00 0.00 C ATOM 401 O ARG A 25 5.601 5.658 1.661 1.00 0.00 O ATOM 402 CB ARG A 25 6.416 2.857 3.390 1.00 0.00 C ATOM 403 CG ARG A 25 6.924 1.547 2.776 1.00 0.00 C ATOM 404 CD ARG A 25 8.315 1.769 2.175 1.00 0.00 C ATOM 405 NE ARG A 25 9.201 0.889 2.978 1.00 0.00 N ATOM 406 CZ ARG A 25 10.070 0.097 2.387 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.999 0.602 1.601 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.000 -1.203 2.575 1.00 0.00 N ATOM 0 H ARG A 25 4.807 1.998 1.138 1.00 0.00 H new ATOM 0 HA ARG A 25 4.620 4.074 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.240 3.569 3.441 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.094 2.668 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.966 0.768 3.538 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.234 1.203 2.005 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.340 1.502 1.118 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.619 2.813 2.248 1.00 0.00 H new ATOM 0 HE ARG A 25 9.136 0.898 3.996 1.00 0.00 H new ATOM 0 HH11 ARG A 25 11.046 1.610 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.671 -0.015 1.144 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.274 -1.593 3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.671 -1.821 2.119 1.00 0.00 H new ATOM 422 N LYS A 26 6.447 3.970 0.475 1.00 0.00 N ATOM 423 CA LYS A 26 6.980 4.932 -0.572 1.00 0.00 C ATOM 424 C LYS A 26 5.877 5.471 -1.515 1.00 0.00 C ATOM 425 O LYS A 26 6.130 6.397 -2.262 1.00 0.00 O ATOM 426 CB LYS A 26 8.183 4.285 -1.331 1.00 0.00 C ATOM 427 CG LYS A 26 7.911 2.874 -1.866 1.00 0.00 C ATOM 428 CD LYS A 26 6.580 2.838 -2.599 1.00 0.00 C ATOM 429 CE LYS A 26 6.535 1.626 -3.541 1.00 0.00 C ATOM 430 NZ LYS A 26 5.299 1.795 -4.366 1.00 0.00 N ATOM 0 H LYS A 26 6.630 2.982 0.301 1.00 0.00 H new ATOM 0 HA LYS A 26 7.352 5.818 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.459 4.930 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.041 4.247 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 26 8.713 2.571 -2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.900 2.161 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.761 2.783 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.443 3.757 -3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.423 1.588 -4.171 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.504 0.694 -2.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.690 0.960 -4.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.785 2.643 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.561 1.900 -5.367 1.00 0.00 H new ATOM 444 N LYS A 27 4.657 4.931 -1.472 1.00 0.00 N ATOM 445 CA LYS A 27 3.552 5.465 -2.338 1.00 0.00 C ATOM 446 C LYS A 27 3.124 6.849 -1.834 1.00 0.00 C ATOM 447 O LYS A 27 3.303 7.843 -2.520 1.00 0.00 O ATOM 448 CB LYS A 27 2.389 4.478 -2.181 1.00 0.00 C ATOM 449 CG LYS A 27 2.236 3.680 -3.458 1.00 0.00 C ATOM 450 CD LYS A 27 0.752 3.445 -3.758 1.00 0.00 C ATOM 451 CE LYS A 27 0.043 4.780 -4.046 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.410 4.445 -4.157 1.00 0.00 N ATOM 0 H LYS A 27 4.393 4.148 -0.874 1.00 0.00 H new ATOM 0 HA LYS A 27 3.863 5.565 -3.378 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.575 3.809 -1.341 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.467 5.016 -1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.703 4.213 -4.287 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.751 2.724 -3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.649 2.779 -4.615 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.278 2.950 -2.911 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.220 5.499 -3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.413 5.230 -4.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.952 5.311 -4.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.551 3.765 -4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.739 4.026 -3.264 1.00 0.00 H new ATOM 466 N LEU A 28 2.563 6.906 -0.633 1.00 0.00 N ATOM 467 CA LEU A 28 2.111 8.215 -0.043 1.00 0.00 C ATOM 468 C LEU A 28 3.307 9.177 0.178 1.00 0.00 C ATOM 469 O LEU A 28 3.156 10.381 0.053 1.00 0.00 O ATOM 470 CB LEU A 28 1.403 7.876 1.295 1.00 0.00 C ATOM 471 CG LEU A 28 2.356 7.160 2.283 1.00 0.00 C ATOM 472 CD1 LEU A 28 2.663 8.078 3.470 1.00 0.00 C ATOM 473 CD2 LEU A 28 1.698 5.872 2.792 1.00 0.00 C ATOM 0 H LEU A 28 2.401 6.094 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 28 1.431 8.732 -0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.028 8.793 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.539 7.241 1.099 1.00 0.00 H new ATOM 0 HG LEU A 28 3.285 6.916 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.334 7.567 4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.138 8.991 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.736 8.330 3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.371 5.370 3.487 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.766 6.116 3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.489 5.213 1.950 1.00 0.00 H new ATOM 485 N GLN A 29 4.489 8.649 0.476 1.00 0.00 N ATOM 486 CA GLN A 29 5.706 9.519 0.677 1.00 0.00 C ATOM 487 C GLN A 29 6.327 9.913 -0.682 1.00 0.00 C ATOM 488 O GLN A 29 7.025 10.910 -0.767 1.00 0.00 O ATOM 489 CB GLN A 29 6.706 8.661 1.468 1.00 0.00 C ATOM 490 CG GLN A 29 6.281 8.573 2.940 1.00 0.00 C ATOM 491 CD GLN A 29 7.212 7.610 3.692 1.00 0.00 C ATOM 492 OE1 GLN A 29 8.393 7.870 3.826 1.00 0.00 O ATOM 493 NE2 GLN A 29 6.731 6.502 4.195 1.00 0.00 N ATOM 0 H GLN A 29 4.658 7.649 0.588 1.00 0.00 H new ATOM 0 HA GLN A 29 5.448 10.441 1.199 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.759 7.661 1.037 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.704 9.093 1.395 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.317 9.561 3.399 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.250 8.226 3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 29 5.742 6.279 4.085 1.00 0.00 H new ATOM 0 HE22 GLN A 29 7.345 5.861 4.697 1.00 0.00 H new ATOM 502 N ASP A 30 6.093 9.117 -1.733 1.00 0.00 N ATOM 503 CA ASP A 30 6.667 9.383 -3.105 1.00 0.00 C ATOM 504 C ASP A 30 8.216 9.402 -3.070 1.00 0.00 C ATOM 505 O ASP A 30 8.857 10.105 -3.837 1.00 0.00 O ATOM 506 CB ASP A 30 6.085 10.739 -3.537 1.00 0.00 C ATOM 507 CG ASP A 30 5.826 10.738 -5.048 1.00 0.00 C ATOM 508 OD1 ASP A 30 4.758 10.300 -5.447 1.00 0.00 O ATOM 509 OD2 ASP A 30 6.700 11.175 -5.781 1.00 0.00 O ATOM 0 H ASP A 30 5.514 8.279 -1.684 1.00 0.00 H new ATOM 0 HA ASP A 30 6.404 8.599 -3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.157 10.934 -3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.777 11.541 -3.278 1.00 0.00 H new ATOM 514 N VAL A 31 8.810 8.619 -2.180 1.00 0.00 N ATOM 515 CA VAL A 31 10.311 8.553 -2.057 1.00 0.00 C ATOM 516 C VAL A 31 10.750 7.229 -1.374 1.00 0.00 C ATOM 517 O VAL A 31 11.772 6.699 -1.775 1.00 0.00 O ATOM 518 CB VAL A 31 10.719 9.807 -1.232 1.00 0.00 C ATOM 519 CG1 VAL A 31 10.180 9.737 0.208 1.00 0.00 C ATOM 520 CG2 VAL A 31 12.249 9.925 -1.195 1.00 0.00 C ATOM 521 OXT VAL A 31 10.059 6.768 -0.471 1.00 0.00 O ATOM 0 H VAL A 31 8.308 8.017 -1.527 1.00 0.00 H new ATOM 0 HA VAL A 31 10.804 8.556 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 31 10.285 10.682 -1.717 1.00 0.00 H new ATOM 0 HG11 VAL A 31 10.485 10.630 0.754 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.092 9.678 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.581 8.853 0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.532 10.804 -0.616 1.00 0.00 H new ATOM 0 HG22 VAL A 31 12.672 9.034 -0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.631 10.021 -2.211 1.00 0.00 H new TER 531 VAL A 31