USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 317 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= -0.288 X(o=-0.38,f=-0.71) USER MOD Set 1.2: A 17 SER OG : rot 180:sc=-0.000706 USER MOD Set 1.3: A 18 MET CE :methyl -163:sc= -0.0936 (180deg=-0.598) USER MOD Set 2.1: A 6 GLN : amide:sc= -0.644 X(o=-0.33,f=-0.13) USER MOD Set 2.2: A 10 ASN : amide:sc= 0.315 X(o=-0.33,f=-0.13) USER MOD Set 3.1: A 9 HIS : no HE2:sc= -0.923 K(o=-0.62,f=-3.5!) USER MOD Set 3.2: A 13 LYS NZ :NH3+ -174:sc= 0.301 (180deg=0.289) 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 -140:sc= 0.0076 USER MOD Single : A 8 MET CE :methyl -124:sc= -0.461 (180deg=-3.73!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.411 (180deg=0.213) USER MOD Single : A 27 LYS NZ :NH3+ -170:sc=-0.00873 (180deg=-0.0839) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0.2) USER MOD Single : A 32 HIS : no HD1:sc= -0.0467 X(o=-0.047,f=-0.12) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.636 -4.985 13.658 1.00 0.00 N ATOM 2 CA SER A 1 15.953 -5.562 13.231 1.00 0.00 C ATOM 3 C SER A 1 15.835 -6.152 11.814 1.00 0.00 C ATOM 4 O SER A 1 14.899 -6.878 11.529 1.00 0.00 O ATOM 5 CB SER A 1 16.384 -6.666 14.208 1.00 0.00 C ATOM 6 OG SER A 1 16.704 -6.082 15.466 1.00 0.00 O ATOM 0 H1 SER A 1 14.725 -4.589 14.616 1.00 0.00 H new ATOM 0 H2 SER A 1 14.356 -4.233 12.997 1.00 0.00 H new ATOM 0 H3 SER A 1 13.913 -5.733 13.658 1.00 0.00 H new ATOM 0 HA SER A 1 16.699 -4.768 13.231 1.00 0.00 H new ATOM 0 HB2 SER A 1 15.583 -7.396 14.326 1.00 0.00 H new ATOM 0 HB3 SER A 1 17.247 -7.201 13.812 1.00 0.00 H new ATOM 0 HG SER A 1 16.978 -6.784 16.092 1.00 0.00 H new ATOM 14 N VAL A 2 16.791 -5.824 10.942 1.00 0.00 N ATOM 15 CA VAL A 2 16.831 -6.316 9.497 1.00 0.00 C ATOM 16 C VAL A 2 15.484 -6.080 8.747 1.00 0.00 C ATOM 17 O VAL A 2 14.578 -5.432 9.254 1.00 0.00 O ATOM 18 CB VAL A 2 17.279 -7.815 9.414 1.00 0.00 C ATOM 19 CG1 VAL A 2 18.540 -8.038 10.259 1.00 0.00 C ATOM 20 CG2 VAL A 2 16.180 -8.778 9.895 1.00 0.00 C ATOM 0 H VAL A 2 17.572 -5.214 11.183 1.00 0.00 H new ATOM 0 HA VAL A 2 17.582 -5.715 8.984 1.00 0.00 H new ATOM 0 HB VAL A 2 17.483 -8.027 8.365 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.842 -9.083 10.193 1.00 0.00 H new ATOM 0 HG12 VAL A 2 19.345 -7.404 9.886 1.00 0.00 H new ATOM 0 HG13 VAL A 2 18.331 -7.785 11.298 1.00 0.00 H new ATOM 0 HG21 VAL A 2 16.537 -9.805 9.819 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.931 -8.557 10.933 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.292 -8.656 9.275 1.00 0.00 H new ATOM 30 N SER A 3 15.369 -6.586 7.528 1.00 0.00 N ATOM 31 CA SER A 3 14.113 -6.403 6.722 1.00 0.00 C ATOM 32 C SER A 3 14.008 -7.521 5.673 1.00 0.00 C ATOM 33 O SER A 3 14.967 -7.820 4.975 1.00 0.00 O ATOM 34 CB SER A 3 14.131 -5.040 6.016 1.00 0.00 C ATOM 35 OG SER A 3 12.807 -4.704 5.603 1.00 0.00 O ATOM 0 H SER A 3 16.100 -7.121 7.059 1.00 0.00 H new ATOM 0 HA SER A 3 13.254 -6.446 7.391 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.520 -4.275 6.688 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.796 -5.074 5.153 1.00 0.00 H new ATOM 0 HG SER A 3 12.837 -4.289 4.716 1.00 0.00 H new ATOM 41 N GLU A 4 12.843 -8.125 5.555 1.00 0.00 N ATOM 42 CA GLU A 4 12.630 -9.225 4.556 1.00 0.00 C ATOM 43 C GLU A 4 11.748 -8.671 3.417 1.00 0.00 C ATOM 44 O GLU A 4 10.697 -9.208 3.097 1.00 0.00 O ATOM 45 CB GLU A 4 11.960 -10.423 5.262 1.00 0.00 C ATOM 46 CG GLU A 4 13.019 -11.265 6.006 1.00 0.00 C ATOM 47 CD GLU A 4 13.571 -10.503 7.227 1.00 0.00 C ATOM 48 OE1 GLU A 4 12.814 -10.272 8.158 1.00 0.00 O ATOM 49 OE2 GLU A 4 14.744 -10.165 7.208 1.00 0.00 O ATOM 0 H GLU A 4 12.022 -7.898 6.116 1.00 0.00 H new ATOM 0 HA GLU A 4 13.574 -9.570 4.135 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.209 -10.066 5.966 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.441 -11.042 4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.578 -12.208 6.330 1.00 0.00 H new ATOM 0 HG3 GLU A 4 13.835 -11.512 5.327 1.00 0.00 H new ATOM 56 N ILE A 5 12.176 -7.549 2.843 1.00 0.00 N ATOM 57 CA ILE A 5 11.414 -6.841 1.739 1.00 0.00 C ATOM 58 C ILE A 5 10.137 -6.188 2.341 1.00 0.00 C ATOM 59 O ILE A 5 9.161 -5.941 1.653 1.00 0.00 O ATOM 60 CB ILE A 5 11.056 -7.817 0.581 1.00 0.00 C ATOM 61 CG1 ILE A 5 12.293 -8.643 0.168 1.00 0.00 C ATOM 62 CG2 ILE A 5 10.568 -7.026 -0.645 1.00 0.00 C ATOM 63 CD1 ILE A 5 11.947 -10.135 0.167 1.00 0.00 C ATOM 0 H ILE A 5 13.046 -7.085 3.104 1.00 0.00 H new ATOM 0 HA ILE A 5 12.047 -6.063 1.311 1.00 0.00 H new ATOM 0 HB ILE A 5 10.270 -8.484 0.934 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.630 -8.338 -0.823 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.115 -8.452 0.857 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.320 -7.718 -1.450 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.683 -6.449 -0.377 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.355 -6.349 -0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.824 -10.712 -0.125 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.631 -10.436 1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.139 -10.321 -0.540 1.00 0.00 H new ATOM 75 N GLN A 6 10.167 -5.883 3.631 1.00 0.00 N ATOM 76 CA GLN A 6 9.009 -5.232 4.313 1.00 0.00 C ATOM 77 C GLN A 6 9.049 -3.727 4.003 1.00 0.00 C ATOM 78 O GLN A 6 8.091 -3.177 3.494 1.00 0.00 O ATOM 79 CB GLN A 6 9.133 -5.479 5.826 1.00 0.00 C ATOM 80 CG GLN A 6 7.883 -4.966 6.565 1.00 0.00 C ATOM 81 CD GLN A 6 8.074 -3.497 6.975 1.00 0.00 C ATOM 82 OE1 GLN A 6 7.430 -2.618 6.439 1.00 0.00 O ATOM 83 NE2 GLN A 6 8.935 -3.187 7.909 1.00 0.00 N ATOM 0 H GLN A 6 10.965 -6.066 4.240 1.00 0.00 H new ATOM 0 HA GLN A 6 8.062 -5.643 3.964 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.262 -6.544 6.016 1.00 0.00 H new ATOM 0 HB3 GLN A 6 10.021 -4.976 6.210 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.007 -5.061 5.923 1.00 0.00 H new ATOM 0 HG3 GLN A 6 7.698 -5.577 7.449 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.480 -3.920 8.364 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.062 -2.213 8.183 1.00 0.00 H new ATOM 92 N LEU A 7 10.167 -3.072 4.293 1.00 0.00 N ATOM 93 CA LEU A 7 10.307 -1.604 4.007 1.00 0.00 C ATOM 94 C LEU A 7 10.212 -1.362 2.487 1.00 0.00 C ATOM 95 O LEU A 7 9.519 -0.461 2.058 1.00 0.00 O ATOM 96 CB LEU A 7 11.660 -1.099 4.535 1.00 0.00 C ATOM 97 CG LEU A 7 11.574 0.403 4.842 1.00 0.00 C ATOM 98 CD1 LEU A 7 11.201 0.612 6.314 1.00 0.00 C ATOM 99 CD2 LEU A 7 12.929 1.060 4.561 1.00 0.00 C ATOM 0 H LEU A 7 10.989 -3.502 4.718 1.00 0.00 H new ATOM 0 HA LEU A 7 9.505 -1.060 4.507 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.937 -1.648 5.435 1.00 0.00 H new ATOM 0 HB3 LEU A 7 12.440 -1.284 3.797 1.00 0.00 H new ATOM 0 HG LEU A 7 10.810 0.856 4.210 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.141 1.679 6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.235 0.148 6.514 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.961 0.158 6.950 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.868 2.126 4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.692 0.604 5.191 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.192 0.918 3.513 1.00 0.00 H new ATOM 111 N MET A 8 10.883 -2.183 1.679 1.00 0.00 N ATOM 112 CA MET A 8 10.824 -2.033 0.176 1.00 0.00 C ATOM 113 C MET A 8 9.361 -2.151 -0.300 1.00 0.00 C ATOM 114 O MET A 8 8.895 -1.328 -1.073 1.00 0.00 O ATOM 115 CB MET A 8 11.665 -3.133 -0.493 1.00 0.00 C ATOM 116 CG MET A 8 13.155 -2.789 -0.387 1.00 0.00 C ATOM 117 SD MET A 8 14.130 -4.059 -1.233 1.00 0.00 S ATOM 118 CE MET A 8 14.331 -5.188 0.170 1.00 0.00 C ATOM 0 H MET A 8 11.469 -2.951 2.005 1.00 0.00 H new ATOM 0 HA MET A 8 11.221 -1.056 -0.099 1.00 0.00 H new ATOM 0 HB2 MET A 8 11.470 -4.093 -0.015 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.380 -3.234 -1.540 1.00 0.00 H new ATOM 0 HG2 MET A 8 13.346 -1.812 -0.832 1.00 0.00 H new ATOM 0 HG3 MET A 8 13.451 -2.726 0.660 1.00 0.00 H new ATOM 0 HE1 MET A 8 15.392 -5.370 0.342 1.00 0.00 H new ATOM 0 HE2 MET A 8 13.890 -4.742 1.062 1.00 0.00 H new ATOM 0 HE3 MET A 8 13.832 -6.132 -0.048 1.00 0.00 H new ATOM 128 N HIS A 9 8.635 -3.154 0.183 1.00 0.00 N ATOM 129 CA HIS A 9 7.189 -3.330 -0.200 1.00 0.00 C ATOM 130 C HIS A 9 6.369 -2.119 0.305 1.00 0.00 C ATOM 131 O HIS A 9 5.502 -1.630 -0.395 1.00 0.00 O ATOM 132 CB HIS A 9 6.647 -4.631 0.428 1.00 0.00 C ATOM 133 CG HIS A 9 5.190 -4.819 0.082 1.00 0.00 C ATOM 134 ND1 HIS A 9 4.174 -4.452 0.951 1.00 0.00 N ATOM 135 CD2 HIS A 9 4.566 -5.324 -1.031 1.00 0.00 C ATOM 136 CE1 HIS A 9 3.004 -4.737 0.352 1.00 0.00 C ATOM 137 NE2 HIS A 9 3.186 -5.271 -0.858 1.00 0.00 N ATOM 0 H HIS A 9 8.991 -3.858 0.829 1.00 0.00 H new ATOM 0 HA HIS A 9 7.102 -3.392 -1.285 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.225 -5.483 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.768 -4.597 1.511 1.00 0.00 H new ATOM 0 HD1 HIS A 9 4.292 -4.040 1.877 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.069 -5.705 -1.908 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.036 -4.556 0.795 1.00 0.00 H new ATOM 145 N ASN A 10 6.643 -1.643 1.509 1.00 0.00 N ATOM 146 CA ASN A 10 5.889 -0.471 2.069 1.00 0.00 C ATOM 147 C ASN A 10 6.717 0.827 1.879 1.00 0.00 C ATOM 148 O ASN A 10 6.950 1.575 2.819 1.00 0.00 O ATOM 149 CB ASN A 10 5.599 -0.726 3.563 1.00 0.00 C ATOM 150 CG ASN A 10 4.759 -2.002 3.723 1.00 0.00 C ATOM 151 OD1 ASN A 10 3.607 -2.037 3.339 1.00 0.00 O ATOM 152 ND2 ASN A 10 5.291 -3.064 4.265 1.00 0.00 N ATOM 0 H ASN A 10 7.361 -2.022 2.126 1.00 0.00 H new ATOM 0 HA ASN A 10 4.943 -0.350 1.541 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.535 -0.825 4.112 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.068 0.125 3.990 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.740 -3.917 4.364 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.258 -3.041 4.589 1.00 0.00 H new ATOM 159 N LEU A 11 7.151 1.099 0.654 1.00 0.00 N ATOM 160 CA LEU A 11 7.953 2.344 0.365 1.00 0.00 C ATOM 161 C LEU A 11 7.281 3.193 -0.750 1.00 0.00 C ATOM 162 O LEU A 11 7.930 4.021 -1.374 1.00 0.00 O ATOM 163 CB LEU A 11 9.373 1.927 -0.075 1.00 0.00 C ATOM 164 CG LEU A 11 10.424 2.829 0.591 1.00 0.00 C ATOM 165 CD1 LEU A 11 10.712 2.336 2.012 1.00 0.00 C ATOM 166 CD2 LEU A 11 11.718 2.791 -0.227 1.00 0.00 C ATOM 0 H LEU A 11 6.981 0.506 -0.158 1.00 0.00 H new ATOM 0 HA LEU A 11 8.002 2.954 1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.554 0.886 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.460 1.995 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 11 10.042 3.849 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.458 2.981 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.794 2.362 2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.089 1.314 1.973 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.465 3.430 0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.091 1.768 -0.270 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.520 3.148 -1.238 1.00 0.00 H new ATOM 178 N GLY A 12 5.994 2.990 -1.010 1.00 0.00 N ATOM 179 CA GLY A 12 5.278 3.763 -2.083 1.00 0.00 C ATOM 180 C GLY A 12 5.289 2.967 -3.398 1.00 0.00 C ATOM 181 O GLY A 12 4.298 2.924 -4.091 1.00 0.00 O ATOM 0 H GLY A 12 5.411 2.314 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.251 3.961 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.759 4.730 -2.229 1.00 0.00 H new ATOM 185 N LYS A 13 6.409 2.336 -3.738 1.00 0.00 N ATOM 186 CA LYS A 13 6.522 1.530 -5.012 1.00 0.00 C ATOM 187 C LYS A 13 6.312 2.460 -6.235 1.00 0.00 C ATOM 188 O LYS A 13 5.447 2.229 -7.069 1.00 0.00 O ATOM 189 CB LYS A 13 5.491 0.370 -5.019 1.00 0.00 C ATOM 190 CG LYS A 13 5.592 -0.459 -3.724 1.00 0.00 C ATOM 191 CD LYS A 13 4.265 -0.389 -2.946 1.00 0.00 C ATOM 192 CE LYS A 13 3.595 -1.772 -2.922 1.00 0.00 C ATOM 193 NZ LYS A 13 2.857 -1.958 -1.635 1.00 0.00 N ATOM 0 H LYS A 13 7.259 2.349 -3.175 1.00 0.00 H new ATOM 0 HA LYS A 13 7.518 1.091 -5.068 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.483 0.773 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.665 -0.272 -5.882 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.827 -1.496 -3.964 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.406 -0.083 -3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.449 -0.047 -1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.600 0.338 -3.411 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.908 -1.867 -3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.348 -2.552 -3.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.492 -2.930 -1.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.501 -1.786 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.063 -1.288 -1.590 1.00 0.00 H new ATOM 207 N HIS A 14 7.113 3.522 -6.330 1.00 0.00 N ATOM 208 CA HIS A 14 7.018 4.518 -7.474 1.00 0.00 C ATOM 209 C HIS A 14 5.612 5.180 -7.538 1.00 0.00 C ATOM 210 O HIS A 14 5.137 5.536 -8.608 1.00 0.00 O ATOM 211 CB HIS A 14 7.317 3.806 -8.808 1.00 0.00 C ATOM 212 CG HIS A 14 8.689 3.182 -8.771 1.00 0.00 C ATOM 213 ND1 HIS A 14 9.849 3.927 -8.921 1.00 0.00 N ATOM 214 CD2 HIS A 14 9.098 1.885 -8.587 1.00 0.00 C ATOM 215 CE1 HIS A 14 10.889 3.080 -8.824 1.00 0.00 C ATOM 216 NE2 HIS A 14 10.487 1.823 -8.620 1.00 0.00 N ATOM 0 H HIS A 14 7.840 3.741 -5.649 1.00 0.00 H new ATOM 0 HA HIS A 14 7.753 5.303 -7.299 1.00 0.00 H new ATOM 0 HB2 HIS A 14 6.566 3.039 -8.995 1.00 0.00 H new ATOM 0 HB3 HIS A 14 7.256 4.519 -9.630 1.00 0.00 H new ATOM 0 HD2 HIS A 14 8.441 1.041 -8.439 1.00 0.00 H new ATOM 0 HE1 HIS A 14 11.924 3.380 -8.902 1.00 0.00 H new ATOM 0 HE2 HIS A 14 11.073 0.995 -8.512 1.00 0.00 H new ATOM 224 N LEU A 15 4.949 5.349 -6.404 1.00 0.00 N ATOM 225 CA LEU A 15 3.582 5.980 -6.394 1.00 0.00 C ATOM 226 C LEU A 15 3.679 7.503 -6.174 1.00 0.00 C ATOM 227 O LEU A 15 4.572 7.993 -5.499 1.00 0.00 O ATOM 228 CB LEU A 15 2.727 5.360 -5.281 1.00 0.00 C ATOM 229 CG LEU A 15 1.729 4.361 -5.882 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.258 3.381 -4.804 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.519 5.120 -6.431 1.00 0.00 C ATOM 0 H LEU A 15 5.300 5.075 -5.486 1.00 0.00 H new ATOM 0 HA LEU A 15 3.117 5.795 -7.362 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.367 4.856 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.192 6.143 -4.743 1.00 0.00 H new ATOM 0 HG LEU A 15 2.217 3.809 -6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.550 2.675 -5.238 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.115 2.837 -4.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.773 3.932 -3.998 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.191 4.412 -6.858 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.039 5.673 -5.623 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.846 5.817 -7.203 1.00 0.00 H new ATOM 243 N ASN A 16 2.746 8.239 -6.749 1.00 0.00 N ATOM 244 CA ASN A 16 2.718 9.740 -6.623 1.00 0.00 C ATOM 245 C ASN A 16 1.311 10.202 -6.170 1.00 0.00 C ATOM 246 O ASN A 16 0.387 9.412 -6.108 1.00 0.00 O ATOM 247 CB ASN A 16 3.026 10.336 -8.007 1.00 0.00 C ATOM 248 CG ASN A 16 3.503 11.784 -7.889 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.591 12.047 -7.419 1.00 0.00 O ATOM 250 ND2 ASN A 16 2.720 12.746 -8.300 1.00 0.00 N ATOM 0 H ASN A 16 1.988 7.853 -7.312 1.00 0.00 H new ATOM 0 HA ASN A 16 3.452 10.070 -5.888 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.790 9.737 -8.502 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.134 10.294 -8.631 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.023 13.717 -8.226 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.806 12.526 -8.695 1.00 0.00 H new ATOM 257 N SER A 17 1.140 11.490 -5.887 1.00 0.00 N ATOM 258 CA SER A 17 -0.213 12.033 -5.473 1.00 0.00 C ATOM 259 C SER A 17 -1.208 11.818 -6.632 1.00 0.00 C ATOM 260 O SER A 17 -0.811 11.819 -7.786 1.00 0.00 O ATOM 261 CB SER A 17 -0.112 13.532 -5.146 1.00 0.00 C ATOM 262 OG SER A 17 0.468 14.231 -6.247 1.00 0.00 O ATOM 0 H SER A 17 1.883 12.188 -5.926 1.00 0.00 H new ATOM 0 HA SER A 17 -0.557 11.509 -4.581 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.102 13.934 -4.930 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.493 13.678 -4.251 1.00 0.00 H new ATOM 0 HG SER A 17 0.528 15.186 -6.033 1.00 0.00 H new ATOM 268 N MET A 18 -2.477 11.552 -6.318 1.00 0.00 N ATOM 269 CA MET A 18 -3.554 11.233 -7.363 1.00 0.00 C ATOM 270 C MET A 18 -3.484 9.730 -7.711 1.00 0.00 C ATOM 271 O MET A 18 -4.493 9.061 -7.831 1.00 0.00 O ATOM 272 CB MET A 18 -3.451 12.094 -8.645 1.00 0.00 C ATOM 273 CG MET A 18 -3.494 13.588 -8.292 1.00 0.00 C ATOM 274 SD MET A 18 -2.895 14.560 -9.699 1.00 0.00 S ATOM 275 CE MET A 18 -1.181 14.748 -9.143 1.00 0.00 C ATOM 0 H MET A 18 -2.823 11.542 -5.358 1.00 0.00 H new ATOM 0 HA MET A 18 -4.519 11.481 -6.921 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.524 11.865 -9.171 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.270 11.850 -9.321 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.512 13.884 -8.040 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.879 13.783 -7.414 1.00 0.00 H new ATOM 0 HE1 MET A 18 -0.705 15.557 -9.697 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.167 14.980 -8.078 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.638 13.820 -9.319 1.00 0.00 H new ATOM 285 N GLU A 19 -2.292 9.203 -7.787 1.00 0.00 N ATOM 286 CA GLU A 19 -2.064 7.739 -8.009 1.00 0.00 C ATOM 287 C GLU A 19 -2.167 7.057 -6.621 1.00 0.00 C ATOM 288 O GLU A 19 -2.597 5.927 -6.514 1.00 0.00 O ATOM 289 CB GLU A 19 -0.649 7.473 -8.588 1.00 0.00 C ATOM 290 CG GLU A 19 -0.149 8.636 -9.475 1.00 0.00 C ATOM 291 CD GLU A 19 1.038 8.167 -10.327 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.078 7.866 -9.757 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.889 8.122 -11.536 1.00 0.00 O ATOM 0 H GLU A 19 -1.433 9.746 -7.701 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.796 7.353 -8.718 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.053 7.316 -7.769 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.666 6.554 -9.174 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.955 8.986 -10.120 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.150 9.479 -8.851 1.00 0.00 H new ATOM 300 N ARG A 20 -1.759 7.772 -5.561 1.00 0.00 N ATOM 301 CA ARG A 20 -1.784 7.249 -4.148 1.00 0.00 C ATOM 302 C ARG A 20 -3.195 7.259 -3.501 1.00 0.00 C ATOM 303 O ARG A 20 -3.349 6.890 -2.348 1.00 0.00 O ATOM 304 CB ARG A 20 -0.837 8.125 -3.308 1.00 0.00 C ATOM 305 CG ARG A 20 0.621 7.681 -3.498 1.00 0.00 C ATOM 306 CD ARG A 20 0.909 6.424 -2.669 1.00 0.00 C ATOM 307 NE ARG A 20 2.322 6.455 -2.180 1.00 0.00 N ATOM 308 CZ ARG A 20 2.573 6.627 -0.911 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.548 5.600 -0.095 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.853 7.826 -0.461 1.00 0.00 N ATOM 0 H ARG A 20 -1.402 8.724 -5.637 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.470 6.205 -4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.945 9.170 -3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.109 8.058 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.812 7.481 -4.552 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.294 8.484 -3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.223 6.369 -1.824 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.743 5.532 -3.273 1.00 0.00 H new ATOM 0 HE ARG A 20 3.091 6.341 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.333 4.669 -0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.744 5.732 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.874 8.619 -1.102 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.050 7.966 0.530 1.00 0.00 H new ATOM 324 N VAL A 21 -4.210 7.637 -4.225 1.00 0.00 N ATOM 325 CA VAL A 21 -5.618 7.630 -3.674 1.00 0.00 C ATOM 326 C VAL A 21 -6.320 6.367 -4.202 1.00 0.00 C ATOM 327 O VAL A 21 -6.916 5.619 -3.443 1.00 0.00 O ATOM 328 CB VAL A 21 -6.361 8.947 -4.049 1.00 0.00 C ATOM 329 CG1 VAL A 21 -6.107 9.318 -5.507 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.874 8.814 -3.814 1.00 0.00 C ATOM 0 H VAL A 21 -4.135 7.957 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.616 7.597 -2.585 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.971 9.735 -3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.636 10.241 -5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.038 9.461 -5.665 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.465 8.517 -6.154 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.368 9.748 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.268 8.004 -4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.061 8.595 -2.763 1.00 0.00 H new ATOM 340 N GLU A 22 -6.151 6.089 -5.474 1.00 0.00 N ATOM 341 CA GLU A 22 -6.686 4.823 -6.080 1.00 0.00 C ATOM 342 C GLU A 22 -5.812 3.671 -5.527 1.00 0.00 C ATOM 343 O GLU A 22 -6.307 2.598 -5.231 1.00 0.00 O ATOM 344 CB GLU A 22 -6.598 4.890 -7.618 1.00 0.00 C ATOM 345 CG GLU A 22 -7.259 3.652 -8.259 1.00 0.00 C ATOM 346 CD GLU A 22 -8.726 3.521 -7.811 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.536 4.320 -8.248 1.00 0.00 O ATOM 348 OE2 GLU A 22 -9.010 2.621 -7.035 1.00 0.00 O ATOM 0 H GLU A 22 -5.657 6.695 -6.129 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.735 4.670 -5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.088 5.796 -7.976 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.554 4.950 -7.925 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.212 3.730 -9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.707 2.754 -7.980 1.00 0.00 H new ATOM 355 N TRP A 23 -4.518 3.943 -5.319 1.00 0.00 N ATOM 356 CA TRP A 23 -3.562 2.960 -4.699 1.00 0.00 C ATOM 357 C TRP A 23 -4.158 2.529 -3.365 1.00 0.00 C ATOM 358 O TRP A 23 -4.411 1.377 -3.159 1.00 0.00 O ATOM 359 CB TRP A 23 -2.185 3.706 -4.485 1.00 0.00 C ATOM 360 CG TRP A 23 -1.602 3.544 -3.077 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.421 4.508 -2.142 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.156 2.336 -2.467 1.00 0.00 C ATOM 363 NE1 TRP A 23 -0.875 3.926 -1.003 1.00 0.00 N ATOM 364 CE2 TRP A 23 -0.680 2.582 -1.173 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.129 1.077 -2.953 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.168 1.553 -0.381 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.625 0.017 -2.191 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.133 0.257 -0.897 1.00 0.00 C ATOM 0 H TRP A 23 -4.088 4.834 -5.565 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.400 2.082 -5.324 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.464 3.332 -5.211 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.323 4.768 -4.691 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.661 5.554 -2.261 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.649 4.436 -0.149 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.503 0.884 -3.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.195 1.757 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.614 -0.984 -2.597 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.268 -0.554 -0.307 1.00 0.00 H new ATOM 379 N LEU A 24 -4.342 3.481 -2.478 1.00 0.00 N ATOM 380 CA LEU A 24 -4.882 3.214 -1.113 1.00 0.00 C ATOM 381 C LEU A 24 -6.299 2.557 -1.199 1.00 0.00 C ATOM 382 O LEU A 24 -6.691 1.834 -0.302 1.00 0.00 O ATOM 383 CB LEU A 24 -4.875 4.564 -0.320 1.00 0.00 C ATOM 384 CG LEU A 24 -6.271 4.988 0.198 1.00 0.00 C ATOM 385 CD1 LEU A 24 -6.500 4.436 1.609 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.347 6.518 0.238 1.00 0.00 C ATOM 0 H LEU A 24 -4.131 4.463 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.259 2.497 -0.578 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.195 4.474 0.527 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.481 5.351 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.036 4.591 -0.469 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.485 4.740 1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.442 3.348 1.588 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.736 4.827 2.281 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.328 6.824 0.602 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.576 6.903 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.192 6.916 -0.765 1.00 0.00 H new ATOM 398 N ARG A 25 -7.038 2.742 -2.297 1.00 0.00 N ATOM 399 CA ARG A 25 -8.365 2.029 -2.456 1.00 0.00 C ATOM 400 C ARG A 25 -8.096 0.487 -2.394 1.00 0.00 C ATOM 401 O ARG A 25 -8.975 -0.293 -2.097 1.00 0.00 O ATOM 402 CB ARG A 25 -8.985 2.389 -3.820 1.00 0.00 C ATOM 403 CG ARG A 25 -10.496 2.611 -3.677 1.00 0.00 C ATOM 404 CD ARG A 25 -10.815 4.108 -3.775 1.00 0.00 C ATOM 405 NE ARG A 25 -10.818 4.531 -5.212 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.912 4.445 -5.925 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.830 5.378 -5.831 1.00 0.00 N ATOM 408 NH2 ARG A 25 -12.082 3.427 -6.733 1.00 0.00 N ATOM 0 H ARG A 25 -6.778 3.348 -3.075 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.054 2.328 -1.666 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.514 3.289 -4.215 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.794 1.590 -4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.028 2.065 -4.456 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.841 2.219 -2.720 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.786 4.313 -3.324 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.076 4.684 -3.218 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.962 4.888 -5.637 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.690 6.169 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.683 5.312 -6.386 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.363 2.707 -6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.933 3.355 -7.291 1.00 0.00 H new ATOM 422 N LYS A 26 -6.854 0.090 -2.673 1.00 0.00 N ATOM 423 CA LYS A 26 -6.383 -1.323 -2.650 1.00 0.00 C ATOM 424 C LYS A 26 -5.312 -1.483 -1.540 1.00 0.00 C ATOM 425 O LYS A 26 -5.367 -2.411 -0.756 1.00 0.00 O ATOM 426 CB LYS A 26 -5.727 -1.580 -4.027 1.00 0.00 C ATOM 427 CG LYS A 26 -6.604 -2.525 -4.858 1.00 0.00 C ATOM 428 CD LYS A 26 -7.660 -1.713 -5.628 1.00 0.00 C ATOM 429 CE LYS A 26 -7.043 -1.126 -6.908 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.017 0.366 -6.824 1.00 0.00 N ATOM 0 H LYS A 26 -6.118 0.748 -2.929 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.200 -2.018 -2.456 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.592 -0.637 -4.556 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.737 -2.015 -3.892 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.986 -3.090 -5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.093 -3.249 -4.207 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.507 -2.351 -5.882 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.043 -0.910 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.031 -1.509 -7.043 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.621 -1.440 -7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.332 0.740 -7.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.963 0.742 -7.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.739 0.655 -5.864 1.00 0.00 H new ATOM 444 N LYS A 27 -4.300 -0.607 -1.540 1.00 0.00 N ATOM 445 CA LYS A 27 -3.125 -0.679 -0.592 1.00 0.00 C ATOM 446 C LYS A 27 -2.491 -2.077 -0.713 1.00 0.00 C ATOM 447 O LYS A 27 -1.966 -2.619 0.230 1.00 0.00 O ATOM 448 CB LYS A 27 -3.480 -0.358 0.859 1.00 0.00 C ATOM 449 CG LYS A 27 -4.465 0.774 0.961 1.00 0.00 C ATOM 450 CD LYS A 27 -3.888 1.945 1.790 1.00 0.00 C ATOM 451 CE LYS A 27 -3.331 1.474 3.154 1.00 0.00 C ATOM 452 NZ LYS A 27 -4.361 0.690 3.913 1.00 0.00 N ATOM 0 H LYS A 27 -4.250 0.180 -2.187 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.414 0.094 -0.882 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.897 -1.245 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.573 -0.100 1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.724 1.125 -0.038 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.386 0.418 1.422 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.094 2.433 1.224 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.666 2.690 1.955 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.444 0.860 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.020 2.338 3.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.029 0.531 4.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.255 1.221 3.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.514 -0.226 3.445 1.00 0.00 H new ATOM 466 N LEU A 28 -2.596 -2.675 -1.894 1.00 0.00 N ATOM 467 CA LEU A 28 -2.109 -4.068 -2.134 1.00 0.00 C ATOM 468 C LEU A 28 -2.813 -4.984 -1.121 1.00 0.00 C ATOM 469 O LEU A 28 -2.201 -5.672 -0.322 1.00 0.00 O ATOM 470 CB LEU A 28 -0.568 -4.155 -2.065 1.00 0.00 C ATOM 471 CG LEU A 28 0.001 -4.280 -3.488 1.00 0.00 C ATOM 472 CD1 LEU A 28 0.237 -2.887 -4.079 1.00 0.00 C ATOM 473 CD2 LEU A 28 1.326 -5.050 -3.454 1.00 0.00 C ATOM 0 H LEU A 28 -3.012 -2.233 -2.714 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.358 -4.394 -3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.164 -3.268 -1.577 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.268 -5.014 -1.465 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.715 -4.819 -4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.640 -2.983 -5.087 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.707 -2.343 -4.116 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.946 -2.342 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.724 -5.135 -4.465 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.041 -4.517 -2.827 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.157 -6.046 -3.046 1.00 0.00 H new ATOM 485 N GLN A 29 -4.138 -4.906 -1.151 1.00 0.00 N ATOM 486 CA GLN A 29 -5.044 -5.646 -0.221 1.00 0.00 C ATOM 487 C GLN A 29 -4.803 -5.258 1.268 1.00 0.00 C ATOM 488 O GLN A 29 -5.368 -5.862 2.167 1.00 0.00 O ATOM 489 CB GLN A 29 -4.997 -7.157 -0.510 1.00 0.00 C ATOM 490 CG GLN A 29 -3.956 -7.907 0.350 1.00 0.00 C ATOM 491 CD GLN A 29 -4.644 -9.036 1.128 1.00 0.00 C ATOM 492 OE1 GLN A 29 -5.077 -8.841 2.245 1.00 0.00 O ATOM 493 NE2 GLN A 29 -4.767 -10.217 0.584 1.00 0.00 N ATOM 0 H GLN A 29 -4.640 -4.325 -1.823 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.072 -5.338 -0.411 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -5.983 -7.586 -0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.768 -7.312 -1.564 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -3.172 -8.317 -0.286 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.476 -7.215 1.042 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.405 -10.386 -0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.225 -10.970 1.098 1.00 0.00 H new ATOM 502 N ASP A 30 -4.078 -4.162 1.514 1.00 0.00 N ATOM 503 CA ASP A 30 -3.911 -3.629 2.906 1.00 0.00 C ATOM 504 C ASP A 30 -5.206 -2.888 3.266 1.00 0.00 C ATOM 505 O ASP A 30 -5.526 -2.710 4.426 1.00 0.00 O ATOM 506 CB ASP A 30 -2.725 -2.644 2.999 1.00 0.00 C ATOM 507 CG ASP A 30 -2.138 -2.663 4.411 1.00 0.00 C ATOM 508 OD1 ASP A 30 -1.301 -3.509 4.675 1.00 0.00 O ATOM 509 OD2 ASP A 30 -2.535 -1.821 5.202 1.00 0.00 O ATOM 0 H ASP A 30 -3.598 -3.622 0.794 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.709 -4.454 3.589 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.958 -2.916 2.274 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -3.058 -1.637 2.748 1.00 0.00 H new ATOM 514 N VAL A 31 -5.962 -2.484 2.252 1.00 0.00 N ATOM 515 CA VAL A 31 -7.272 -1.783 2.476 1.00 0.00 C ATOM 516 C VAL A 31 -8.362 -2.754 3.028 1.00 0.00 C ATOM 517 O VAL A 31 -9.440 -2.323 3.407 1.00 0.00 O ATOM 518 CB VAL A 31 -7.704 -1.159 1.134 1.00 0.00 C ATOM 519 CG1 VAL A 31 -8.411 -2.197 0.247 1.00 0.00 C ATOM 520 CG2 VAL A 31 -8.637 0.032 1.385 1.00 0.00 C ATOM 0 H VAL A 31 -5.717 -2.616 1.271 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.151 -1.007 3.232 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.809 -0.815 0.615 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -8.706 -1.732 -0.694 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.732 -3.026 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -9.297 -2.571 0.760 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -8.937 0.466 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -9.522 -0.306 1.924 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -8.116 0.784 1.978 1.00 0.00 H new ATOM 530 N HIS A 32 -8.075 -4.050 3.062 1.00 0.00 N ATOM 531 CA HIS A 32 -9.043 -5.104 3.572 1.00 0.00 C ATOM 532 C HIS A 32 -10.290 -5.199 2.655 1.00 0.00 C ATOM 533 O HIS A 32 -11.359 -5.589 3.101 1.00 0.00 O ATOM 534 CB HIS A 32 -9.485 -4.794 5.027 1.00 0.00 C ATOM 535 CG HIS A 32 -8.296 -4.437 5.884 1.00 0.00 C ATOM 536 ND1 HIS A 32 -7.406 -5.389 6.354 1.00 0.00 N ATOM 537 CD2 HIS A 32 -7.841 -3.232 6.355 1.00 0.00 C ATOM 538 CE1 HIS A 32 -6.468 -4.746 7.075 1.00 0.00 C ATOM 539 NE2 HIS A 32 -6.687 -3.428 7.108 1.00 0.00 N ATOM 0 H HIS A 32 -7.183 -4.432 2.748 1.00 0.00 H new ATOM 0 HA HIS A 32 -8.523 -6.062 3.560 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -10.199 -3.971 5.027 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -9.996 -5.659 5.449 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -8.308 -2.276 6.170 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -5.640 -5.235 7.566 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.129 -2.719 7.583 1.00 0.00 H new ATOM 547 N ASN A 33 -10.152 -4.850 1.372 1.00 0.00 N ATOM 548 CA ASN A 33 -11.301 -4.899 0.388 1.00 0.00 C ATOM 549 C ASN A 33 -12.545 -4.144 0.939 1.00 0.00 C ATOM 550 O ASN A 33 -13.674 -4.519 0.659 1.00 0.00 O ATOM 551 CB ASN A 33 -11.651 -6.371 0.083 1.00 0.00 C ATOM 552 CG ASN A 33 -10.469 -7.054 -0.622 1.00 0.00 C ATOM 553 OD1 ASN A 33 -10.361 -7.005 -1.829 1.00 0.00 O ATOM 554 ND2 ASN A 33 -9.571 -7.688 0.085 1.00 0.00 N ATOM 0 H ASN A 33 -9.273 -4.529 0.967 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.996 -4.401 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -11.887 -6.897 1.008 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -12.539 -6.420 -0.547 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.783 -8.140 -0.379 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.659 -7.731 1.100 1.00 0.00 H new ATOM 561 N PHE A 34 -12.332 -3.082 1.726 1.00 0.00 N ATOM 562 CA PHE A 34 -13.466 -2.281 2.326 1.00 0.00 C ATOM 563 C PHE A 34 -14.435 -3.215 3.098 1.00 0.00 C ATOM 564 O PHE A 34 -15.644 -3.178 2.909 1.00 0.00 O ATOM 565 CB PHE A 34 -14.205 -1.507 1.213 1.00 0.00 C ATOM 566 CG PHE A 34 -13.296 -0.432 0.656 1.00 0.00 C ATOM 567 CD1 PHE A 34 -13.080 0.750 1.378 1.00 0.00 C ATOM 568 CD2 PHE A 34 -12.667 -0.620 -0.581 1.00 0.00 C ATOM 569 CE1 PHE A 34 -12.236 1.739 0.864 1.00 0.00 C ATOM 570 CE2 PHE A 34 -11.824 0.371 -1.092 1.00 0.00 C ATOM 571 CZ PHE A 34 -11.609 1.550 -0.370 1.00 0.00 C ATOM 0 H PHE A 34 -11.404 -2.741 1.975 1.00 0.00 H new ATOM 0 HA PHE A 34 -13.061 -1.559 3.036 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.507 -2.190 0.419 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.115 -1.058 1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.566 0.897 2.331 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -12.833 -1.529 -1.139 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -12.069 2.649 1.421 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.338 0.226 -2.046 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.958 2.315 -0.767 1.00 0.00 H new ATOM 581 N VAL A 35 -13.893 -4.060 3.964 1.00 0.00 N ATOM 582 CA VAL A 35 -14.743 -5.018 4.756 1.00 0.00 C ATOM 583 C VAL A 35 -15.459 -4.273 5.908 1.00 0.00 C ATOM 584 O VAL A 35 -14.875 -3.431 6.574 1.00 0.00 O ATOM 585 CB VAL A 35 -13.862 -6.177 5.300 1.00 0.00 C ATOM 586 CG1 VAL A 35 -12.855 -5.672 6.349 1.00 0.00 C ATOM 587 CG2 VAL A 35 -14.753 -7.257 5.932 1.00 0.00 C ATOM 0 H VAL A 35 -12.893 -4.123 4.153 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.508 -5.443 4.106 1.00 0.00 H new ATOM 0 HB VAL A 35 -13.306 -6.596 4.461 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -12.255 -6.508 6.709 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.203 -4.925 5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -13.394 -5.226 7.185 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -14.130 -8.067 6.311 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -15.324 -6.823 6.753 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.439 -7.649 5.181 1.00 0.00 H new ATOM 597 N ALA A 36 -16.724 -4.589 6.132 1.00 0.00 N ATOM 598 CA ALA A 36 -17.510 -3.929 7.226 1.00 0.00 C ATOM 599 C ALA A 36 -18.242 -5.007 8.047 1.00 0.00 C ATOM 600 O ALA A 36 -19.261 -5.537 7.624 1.00 0.00 O ATOM 601 CB ALA A 36 -18.521 -2.952 6.608 1.00 0.00 C ATOM 0 H ALA A 36 -17.244 -5.283 5.595 1.00 0.00 H new ATOM 0 HA ALA A 36 -16.840 -3.375 7.884 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.094 -2.471 7.401 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -17.989 -2.194 6.033 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -19.199 -3.497 5.951 1.00 0.00 H new ATOM 607 N LEU A 37 -17.714 -5.338 9.212 1.00 0.00 N ATOM 608 CA LEU A 37 -18.349 -6.385 10.086 1.00 0.00 C ATOM 609 C LEU A 37 -18.338 -5.921 11.557 1.00 0.00 C ATOM 610 O LEU A 37 -19.398 -5.931 12.161 1.00 0.00 O ATOM 611 CB LEU A 37 -17.570 -7.716 9.943 1.00 0.00 C ATOM 612 CG LEU A 37 -18.523 -8.902 9.669 1.00 0.00 C ATOM 613 CD1 LEU A 37 -19.551 -9.039 10.802 1.00 0.00 C ATOM 614 CD2 LEU A 37 -19.252 -8.700 8.332 1.00 0.00 C ATOM 615 OXT LEU A 37 -17.276 -5.564 12.055 1.00 0.00 O ATOM 0 H LEU A 37 -16.864 -4.923 9.595 1.00 0.00 H new ATOM 0 HA LEU A 37 -19.383 -6.537 9.775 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -16.849 -7.632 9.130 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -17.002 -7.907 10.854 1.00 0.00 H new ATOM 0 HG LEU A 37 -17.929 -9.814 9.619 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -20.214 -9.879 10.593 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -19.032 -9.212 11.745 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -20.138 -8.123 10.874 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -19.920 -9.542 8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -19.832 -7.778 8.370 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -18.522 -8.636 7.525 1.00 0.00 H new TER 627 LEU A 37