USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 357 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -172:sc= 0 (180deg=-0.0392) USER MOD Single : A 3 SER OG : rot 24:sc= -0.0216 USER MOD Single : A 4 ASN : amide:sc= -4.09 K(o=-4.1,f=-9.3!) USER MOD Single : A 6 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.968) USER MOD Single : A 11 ASN : amide:sc= -3.9! C(o=-3.9!,f=-4.3!) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc=-0.00322 (180deg=-0.185) USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0932) USER MOD Single : A 23 THR OG1 : rot 78:sc= 0.203 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN :FLIP amide:sc= -1.31 F(o=-1.9,f=-1.3) USER MOD Single : A 31 GLN : amide:sc= -0.232 K(o=-0.23,f=-1.2) USER MOD Single : A 32 LYS NZ :NH3+ -173:sc= 0.522 (180deg=0.486) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 39 LYS NZ :NH3+ -154:sc= -0.0691 (180deg=-0.533) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.222 -7.400 -15.125 1.00 0.00 N ATOM 2 CA MET A 1 6.367 -7.365 -14.171 1.00 0.00 C ATOM 3 C MET A 1 5.961 -8.057 -12.874 1.00 0.00 C ATOM 4 O MET A 1 6.407 -9.169 -12.587 1.00 0.00 O ATOM 5 CB MET A 1 6.754 -5.907 -13.894 1.00 0.00 C ATOM 6 CG MET A 1 7.537 -5.349 -15.086 1.00 0.00 C ATOM 7 SD MET A 1 8.008 -3.633 -14.752 1.00 0.00 S ATOM 8 CE MET A 1 9.015 -3.378 -16.236 1.00 0.00 C ATOM 0 H1 MET A 1 5.534 -7.053 -16.054 1.00 0.00 H new ATOM 0 H2 MET A 1 4.877 -8.377 -15.218 1.00 0.00 H new ATOM 0 H3 MET A 1 4.455 -6.795 -14.769 1.00 0.00 H new ATOM 0 HA MET A 1 7.224 -7.884 -14.600 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.859 -5.309 -13.721 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.358 -5.846 -12.988 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.427 -5.953 -15.265 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.930 -5.401 -15.990 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.414 -2.364 -16.235 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.839 -4.092 -16.244 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.399 -3.525 -17.123 1.00 0.00 H new ATOM 20 N ILE A 2 5.110 -7.392 -12.095 1.00 0.00 N ATOM 21 CA ILE A 2 4.645 -7.946 -10.827 1.00 0.00 C ATOM 22 C ILE A 2 3.179 -8.359 -10.931 1.00 0.00 C ATOM 23 O ILE A 2 2.862 -9.549 -10.926 1.00 0.00 O ATOM 24 CB ILE A 2 4.816 -6.907 -9.712 1.00 0.00 C ATOM 25 CG1 ILE A 2 6.310 -6.673 -9.460 1.00 0.00 C ATOM 26 CG2 ILE A 2 4.155 -7.411 -8.425 1.00 0.00 C ATOM 27 CD1 ILE A 2 6.492 -5.446 -8.563 1.00 0.00 C ATOM 0 H ILE A 2 4.730 -6.472 -12.319 1.00 0.00 H new ATOM 0 HA ILE A 2 5.240 -8.828 -10.592 1.00 0.00 H new ATOM 0 HB ILE A 2 4.344 -5.973 -10.016 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.751 -7.550 -8.987 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.830 -6.525 -10.406 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.280 -6.668 -7.637 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.092 -7.576 -8.602 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.622 -8.347 -8.119 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.554 -5.280 -8.384 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.066 -4.571 -9.053 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.986 -5.612 -7.612 1.00 0.00 H new ATOM 39 N SER A 3 2.294 -7.365 -11.019 1.00 0.00 N ATOM 40 CA SER A 3 0.856 -7.619 -11.119 1.00 0.00 C ATOM 41 C SER A 3 0.422 -8.692 -10.115 1.00 0.00 C ATOM 42 O SER A 3 0.489 -8.475 -8.906 1.00 0.00 O ATOM 43 CB SER A 3 0.490 -8.040 -12.547 1.00 0.00 C ATOM 44 OG SER A 3 1.312 -9.129 -12.951 1.00 0.00 O ATOM 0 H SER A 3 2.548 -6.377 -11.023 1.00 0.00 H new ATOM 0 HA SER A 3 0.326 -6.697 -10.880 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.560 -8.328 -12.594 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.621 -7.200 -13.229 1.00 0.00 H new ATOM 0 HG SER A 3 1.636 -9.606 -12.159 1.00 0.00 H new ATOM 50 N ASN A 4 -0.016 -9.845 -10.629 1.00 0.00 N ATOM 51 CA ASN A 4 -0.459 -10.961 -9.787 1.00 0.00 C ATOM 52 C ASN A 4 -1.335 -10.490 -8.620 1.00 0.00 C ATOM 53 O ASN A 4 -1.917 -9.405 -8.662 1.00 0.00 O ATOM 54 CB ASN A 4 0.757 -11.744 -9.261 1.00 0.00 C ATOM 55 CG ASN A 4 1.433 -10.999 -8.112 1.00 0.00 C ATOM 56 OD1 ASN A 4 1.085 -11.201 -6.949 1.00 0.00 O ATOM 57 ND2 ASN A 4 2.388 -10.150 -8.369 1.00 0.00 N ATOM 0 H ASN A 4 -0.074 -10.031 -11.630 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.070 -11.617 -10.407 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.440 -12.731 -8.923 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.472 -11.899 -10.069 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.847 -9.653 -7.606 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.676 -9.983 -9.333 1.00 0.00 H new ATOM 64 N ALA A 5 -1.432 -11.330 -7.589 1.00 0.00 N ATOM 65 CA ALA A 5 -2.244 -11.019 -6.412 1.00 0.00 C ATOM 66 C ALA A 5 -1.722 -9.784 -5.679 1.00 0.00 C ATOM 67 O ALA A 5 -2.344 -9.315 -4.724 1.00 0.00 O ATOM 68 CB ALA A 5 -2.249 -12.214 -5.455 1.00 0.00 C ATOM 0 H ALA A 5 -0.958 -12.232 -7.545 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.258 -10.809 -6.753 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.855 -11.977 -4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.667 -13.084 -5.961 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.228 -12.433 -5.141 1.00 0.00 H new ATOM 74 N LYS A 6 -0.582 -9.260 -6.123 1.00 0.00 N ATOM 75 CA LYS A 6 0.001 -8.082 -5.489 1.00 0.00 C ATOM 76 C LYS A 6 -0.905 -6.873 -5.690 1.00 0.00 C ATOM 77 O LYS A 6 -1.070 -6.054 -4.784 1.00 0.00 O ATOM 78 CB LYS A 6 1.383 -7.795 -6.083 1.00 0.00 C ATOM 79 CG LYS A 6 2.177 -6.890 -5.133 1.00 0.00 C ATOM 80 CD LYS A 6 2.923 -7.746 -4.106 1.00 0.00 C ATOM 81 CE LYS A 6 3.898 -6.867 -3.319 1.00 0.00 C ATOM 82 NZ LYS A 6 4.421 -7.627 -2.149 1.00 0.00 N ATOM 0 H LYS A 6 -0.049 -9.628 -6.911 1.00 0.00 H new ATOM 0 HA LYS A 6 0.103 -8.276 -4.421 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.921 -8.729 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.279 -7.315 -7.056 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.885 -6.285 -5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.503 -6.200 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.213 -8.218 -3.427 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.464 -8.547 -4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.722 -6.555 -3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.396 -5.960 -2.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.230 -7.095 -1.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.952 -8.554 -2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.447 -7.763 -2.254 1.00 0.00 H new ATOM 96 N ILE A 7 -1.499 -6.770 -6.877 1.00 0.00 N ATOM 97 CA ILE A 7 -2.400 -5.658 -7.173 1.00 0.00 C ATOM 98 C ILE A 7 -3.532 -5.622 -6.151 1.00 0.00 C ATOM 99 O ILE A 7 -3.764 -4.601 -5.497 1.00 0.00 O ATOM 100 CB ILE A 7 -2.981 -5.803 -8.586 1.00 0.00 C ATOM 101 CG1 ILE A 7 -1.843 -5.965 -9.604 1.00 0.00 C ATOM 102 CG2 ILE A 7 -3.802 -4.556 -8.936 1.00 0.00 C ATOM 103 CD1 ILE A 7 -0.777 -4.886 -9.381 1.00 0.00 C ATOM 0 H ILE A 7 -1.375 -7.434 -7.641 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.836 -4.727 -7.119 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.623 -6.684 -8.618 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.396 -6.954 -9.506 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.238 -5.892 -10.617 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.214 -4.661 -9.940 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.616 -4.444 -8.220 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -3.161 -3.675 -8.897 1.00 0.00 H new ATOM 0 HD11 ILE A 7 0.025 -5.011 -10.109 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.226 -3.900 -9.502 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -0.371 -4.979 -8.374 1.00 0.00 H new ATOM 115 N ALA A 8 -4.226 -6.750 -6.014 1.00 0.00 N ATOM 116 CA ALA A 8 -5.327 -6.853 -5.065 1.00 0.00 C ATOM 117 C ALA A 8 -4.835 -6.587 -3.647 1.00 0.00 C ATOM 118 O ALA A 8 -5.540 -5.987 -2.839 1.00 0.00 O ATOM 119 CB ALA A 8 -5.954 -8.247 -5.140 1.00 0.00 C ATOM 0 H ALA A 8 -4.045 -7.601 -6.547 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.077 -6.106 -5.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.776 -8.315 -4.427 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.332 -8.422 -6.147 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.202 -8.998 -4.899 1.00 0.00 H new ATOM 125 N ARG A 9 -3.616 -7.039 -3.355 1.00 0.00 N ATOM 126 CA ARG A 9 -3.029 -6.847 -2.033 1.00 0.00 C ATOM 127 C ARG A 9 -2.938 -5.360 -1.701 1.00 0.00 C ATOM 128 O ARG A 9 -3.374 -4.926 -0.635 1.00 0.00 O ATOM 129 CB ARG A 9 -1.628 -7.469 -1.996 1.00 0.00 C ATOM 130 CG ARG A 9 -1.155 -7.605 -0.547 1.00 0.00 C ATOM 131 CD ARG A 9 0.283 -8.128 -0.530 1.00 0.00 C ATOM 132 NE ARG A 9 0.709 -8.398 0.838 1.00 0.00 N ATOM 133 CZ ARG A 9 1.912 -8.901 1.104 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.745 -9.164 0.132 1.00 0.00 N ATOM 135 NH2 ARG A 9 2.259 -9.133 2.339 1.00 0.00 N ATOM 0 H ARG A 9 -3.019 -7.539 -4.014 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.665 -7.334 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.643 -8.448 -2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.930 -6.848 -2.558 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.209 -6.640 -0.043 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.808 -8.286 -0.002 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.353 -9.038 -1.126 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.949 -7.396 -0.987 1.00 0.00 H new ATOM 0 HE ARG A 9 0.071 -8.197 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.474 -8.984 -0.835 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.666 -9.549 0.340 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.609 -8.929 3.098 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.180 -9.519 2.546 1.00 0.00 H new ATOM 149 N ILE A 10 -2.365 -4.591 -2.623 1.00 0.00 N ATOM 150 CA ILE A 10 -2.214 -3.152 -2.431 1.00 0.00 C ATOM 151 C ILE A 10 -3.552 -2.507 -2.067 1.00 0.00 C ATOM 152 O ILE A 10 -3.686 -1.897 -1.004 1.00 0.00 O ATOM 153 CB ILE A 10 -1.660 -2.512 -3.712 1.00 0.00 C ATOM 154 CG1 ILE A 10 -0.192 -2.925 -3.895 1.00 0.00 C ATOM 155 CG2 ILE A 10 -1.748 -0.984 -3.611 1.00 0.00 C ATOM 156 CD1 ILE A 10 0.154 -2.954 -5.386 1.00 0.00 C ATOM 0 H ILE A 10 -1.998 -4.940 -3.509 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.517 -2.986 -1.610 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.247 -2.851 -4.565 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.461 -2.224 -3.374 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.023 -3.907 -3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.353 -0.536 -4.523 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.789 -0.687 -3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.164 -0.642 -2.756 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.196 -3.247 -5.512 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.489 -3.672 -5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.002 -1.963 -5.814 1.00 0.00 H new ATOM 168 N ASN A 11 -4.535 -2.639 -2.957 1.00 0.00 N ATOM 169 CA ASN A 11 -5.855 -2.056 -2.721 1.00 0.00 C ATOM 170 C ASN A 11 -6.507 -2.657 -1.473 1.00 0.00 C ATOM 171 O ASN A 11 -7.169 -1.951 -0.711 1.00 0.00 O ATOM 172 CB ASN A 11 -6.751 -2.268 -3.955 1.00 0.00 C ATOM 173 CG ASN A 11 -7.657 -3.486 -3.785 1.00 0.00 C ATOM 174 OD1 ASN A 11 -8.544 -3.493 -2.930 1.00 0.00 O ATOM 175 ND2 ASN A 11 -7.496 -4.515 -4.565 1.00 0.00 N ATOM 0 H ASN A 11 -4.444 -3.140 -3.841 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.734 -0.986 -2.551 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.361 -1.380 -4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.128 -2.397 -4.840 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.104 -5.328 -4.469 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.761 -4.509 -5.273 1.00 0.00 H new ATOM 182 N GLU A 12 -6.322 -3.960 -1.279 1.00 0.00 N ATOM 183 CA GLU A 12 -6.905 -4.648 -0.130 1.00 0.00 C ATOM 184 C GLU A 12 -6.406 -4.044 1.180 1.00 0.00 C ATOM 185 O GLU A 12 -7.203 -3.647 2.029 1.00 0.00 O ATOM 186 CB GLU A 12 -6.551 -6.139 -0.177 1.00 0.00 C ATOM 187 CG GLU A 12 -7.119 -6.844 1.059 1.00 0.00 C ATOM 188 CD GLU A 12 -7.038 -8.358 0.884 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.931 -8.869 0.806 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.083 -8.986 0.830 1.00 0.00 O ATOM 0 H GLU A 12 -5.776 -4.558 -1.899 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.987 -4.528 -0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.956 -6.590 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.469 -6.265 -0.214 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.563 -6.543 1.947 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.155 -6.543 1.215 1.00 0.00 H new ATOM 197 N LEU A 13 -5.087 -3.982 1.338 1.00 0.00 N ATOM 198 CA LEU A 13 -4.491 -3.432 2.554 1.00 0.00 C ATOM 199 C LEU A 13 -4.996 -2.015 2.806 1.00 0.00 C ATOM 200 O LEU A 13 -5.367 -1.668 3.928 1.00 0.00 O ATOM 201 CB LEU A 13 -2.964 -3.420 2.426 1.00 0.00 C ATOM 202 CG LEU A 13 -2.321 -3.660 3.798 1.00 0.00 C ATOM 203 CD1 LEU A 13 -0.820 -3.904 3.623 1.00 0.00 C ATOM 204 CD2 LEU A 13 -2.536 -2.434 4.694 1.00 0.00 C ATOM 0 H LEU A 13 -4.412 -4.304 0.644 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.780 -4.061 3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.643 -4.191 1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.632 -2.464 2.022 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.782 -4.532 4.263 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.363 -4.075 4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.665 -4.779 2.991 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.362 -3.033 3.155 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.077 -2.610 5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.079 -1.560 4.230 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.604 -2.260 4.822 1.00 0.00 H new ATOM 216 N ALA A 14 -5.009 -1.201 1.754 1.00 0.00 N ATOM 217 CA ALA A 14 -5.471 0.177 1.870 1.00 0.00 C ATOM 218 C ALA A 14 -6.885 0.227 2.446 1.00 0.00 C ATOM 219 O ALA A 14 -7.124 0.876 3.463 1.00 0.00 O ATOM 220 CB ALA A 14 -5.450 0.851 0.497 1.00 0.00 C ATOM 0 H ALA A 14 -4.707 -1.470 0.818 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.801 0.708 2.546 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.796 1.880 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.433 0.845 0.104 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.105 0.309 -0.185 1.00 0.00 H new ATOM 226 N ALA A 15 -7.815 -0.461 1.784 1.00 0.00 N ATOM 227 CA ALA A 15 -9.209 -0.490 2.226 1.00 0.00 C ATOM 228 C ALA A 15 -9.343 -1.112 3.614 1.00 0.00 C ATOM 229 O ALA A 15 -10.177 -0.688 4.416 1.00 0.00 O ATOM 230 CB ALA A 15 -10.052 -1.290 1.230 1.00 0.00 C ATOM 0 H ALA A 15 -7.629 -1.005 0.941 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.565 0.539 2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.089 -1.309 1.564 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -9.995 -0.822 0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.672 -2.310 1.169 1.00 0.00 H new ATOM 236 N LYS A 16 -8.518 -2.116 3.895 1.00 0.00 N ATOM 237 CA LYS A 16 -8.555 -2.785 5.191 1.00 0.00 C ATOM 238 C LYS A 16 -8.246 -1.785 6.297 1.00 0.00 C ATOM 239 O LYS A 16 -9.098 -1.483 7.136 1.00 0.00 O ATOM 240 CB LYS A 16 -7.537 -3.930 5.226 1.00 0.00 C ATOM 241 CG LYS A 16 -8.021 -5.079 4.334 1.00 0.00 C ATOM 242 CD LYS A 16 -8.788 -6.101 5.179 1.00 0.00 C ATOM 243 CE LYS A 16 -9.264 -7.251 4.288 1.00 0.00 C ATOM 244 NZ LYS A 16 -10.361 -6.772 3.399 1.00 0.00 N ATOM 0 H LYS A 16 -7.820 -2.482 3.248 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.552 -3.196 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.565 -3.576 4.884 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.406 -4.282 6.249 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.663 -4.692 3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.171 -5.559 3.849 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.148 -6.484 5.974 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.641 -5.623 5.660 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.435 -7.628 3.689 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.616 -8.080 4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.842 -7.588 2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.045 -6.221 3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.963 -6.171 2.649 1.00 0.00 H new ATOM 258 N ALA A 17 -7.021 -1.267 6.279 1.00 0.00 N ATOM 259 CA ALA A 17 -6.596 -0.289 7.270 1.00 0.00 C ATOM 260 C ALA A 17 -7.501 0.940 7.228 1.00 0.00 C ATOM 261 O ALA A 17 -7.575 1.698 8.195 1.00 0.00 O ATOM 262 CB ALA A 17 -5.147 0.124 7.005 1.00 0.00 C ATOM 0 H ALA A 17 -6.309 -1.509 5.590 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.666 -0.741 8.259 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.835 0.856 7.750 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.502 -0.753 7.065 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.070 0.563 6.010 1.00 0.00 H new ATOM 268 N LYS A 18 -8.192 1.129 6.102 1.00 0.00 N ATOM 269 CA LYS A 18 -9.093 2.272 5.959 1.00 0.00 C ATOM 270 C LYS A 18 -10.241 2.162 6.958 1.00 0.00 C ATOM 271 O LYS A 18 -10.361 2.980 7.870 1.00 0.00 O ATOM 272 CB LYS A 18 -9.653 2.337 4.533 1.00 0.00 C ATOM 273 CG LYS A 18 -10.296 3.705 4.295 1.00 0.00 C ATOM 274 CD LYS A 18 -11.167 3.646 3.036 1.00 0.00 C ATOM 275 CE LYS A 18 -11.666 5.052 2.693 1.00 0.00 C ATOM 276 NZ LYS A 18 -10.563 5.832 2.061 1.00 0.00 N ATOM 0 H LYS A 18 -8.146 0.516 5.288 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.530 3.184 6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.855 2.169 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.389 1.547 4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.901 3.989 5.156 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.525 4.467 4.182 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.594 3.239 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.013 2.978 3.197 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.518 4.992 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.012 5.557 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.951 6.696 1.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.861 6.090 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.107 5.255 1.326 1.00 0.00 H new ATOM 290 N ALA A 19 -11.076 1.141 6.780 1.00 0.00 N ATOM 291 CA ALA A 19 -12.210 0.925 7.674 1.00 0.00 C ATOM 292 C ALA A 19 -11.734 0.389 9.024 1.00 0.00 C ATOM 293 O ALA A 19 -12.535 0.194 9.939 1.00 0.00 O ATOM 294 CB ALA A 19 -13.186 -0.072 7.044 1.00 0.00 C ATOM 0 H ALA A 19 -10.990 0.455 6.030 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.713 1.879 7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.030 -0.229 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.547 0.323 6.094 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.677 -1.021 6.873 1.00 0.00 H new ATOM 300 N GLY A 20 -10.427 0.156 9.138 1.00 0.00 N ATOM 301 CA GLY A 20 -9.853 -0.355 10.379 1.00 0.00 C ATOM 302 C GLY A 20 -9.352 0.785 11.259 1.00 0.00 C ATOM 303 O GLY A 20 -9.990 1.136 12.253 1.00 0.00 O ATOM 0 H GLY A 20 -9.751 0.312 8.391 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -10.602 -0.934 10.919 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.030 -1.032 10.151 1.00 0.00 H new ATOM 307 N VAL A 21 -8.208 1.359 10.888 1.00 0.00 N ATOM 308 CA VAL A 21 -7.626 2.461 11.652 1.00 0.00 C ATOM 309 C VAL A 21 -6.789 3.362 10.748 1.00 0.00 C ATOM 310 O VAL A 21 -7.101 4.539 10.569 1.00 0.00 O ATOM 311 CB VAL A 21 -6.742 1.912 12.783 1.00 0.00 C ATOM 312 CG1 VAL A 21 -6.002 3.067 13.468 1.00 0.00 C ATOM 313 CG2 VAL A 21 -7.611 1.186 13.814 1.00 0.00 C ATOM 0 H VAL A 21 -7.669 1.081 10.068 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.441 3.046 12.078 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.018 1.214 12.362 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.376 2.674 14.269 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.377 3.582 12.739 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.726 3.767 13.884 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.980 0.799 14.614 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.339 1.882 14.231 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.134 0.360 13.332 1.00 0.00 H new ATOM 323 N ILE A 22 -5.718 2.794 10.198 1.00 0.00 N ATOM 324 CA ILE A 22 -4.809 3.535 9.321 1.00 0.00 C ATOM 325 C ILE A 22 -4.033 4.580 10.122 1.00 0.00 C ATOM 326 O ILE A 22 -4.549 5.152 11.083 1.00 0.00 O ATOM 327 CB ILE A 22 -5.586 4.200 8.164 1.00 0.00 C ATOM 328 CG1 ILE A 22 -4.957 3.774 6.832 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.536 5.732 8.283 1.00 0.00 C ATOM 330 CD1 ILE A 22 -5.696 4.440 5.667 1.00 0.00 C ATOM 0 H ILE A 22 -5.456 1.819 10.344 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.097 2.832 8.889 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.628 3.883 8.210 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.903 4.053 6.812 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.002 2.690 6.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.090 6.179 7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.984 6.038 9.228 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.499 6.066 8.247 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.243 4.132 4.725 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.744 4.139 5.681 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.628 5.523 5.765 1.00 0.00 H new ATOM 342 N THR A 23 -2.789 4.820 9.718 1.00 0.00 N ATOM 343 CA THR A 23 -1.941 5.795 10.399 1.00 0.00 C ATOM 344 C THR A 23 -0.660 6.027 9.607 1.00 0.00 C ATOM 345 O THR A 23 -0.367 5.301 8.655 1.00 0.00 O ATOM 346 CB THR A 23 -1.584 5.307 11.813 1.00 0.00 C ATOM 347 OG1 THR A 23 -2.045 3.974 11.994 1.00 0.00 O ATOM 348 CG2 THR A 23 -2.234 6.220 12.856 1.00 0.00 C ATOM 0 H THR A 23 -2.346 4.355 8.925 1.00 0.00 H new ATOM 0 HA THR A 23 -2.494 6.731 10.474 1.00 0.00 H new ATOM 0 HB THR A 23 -0.501 5.333 11.935 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.430 3.352 11.552 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.978 5.870 13.856 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.871 7.239 12.724 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.317 6.202 12.731 1.00 0.00 H new ATOM 356 N GLU A 24 0.100 7.041 10.010 1.00 0.00 N ATOM 357 CA GLU A 24 1.356 7.369 9.339 1.00 0.00 C ATOM 358 C GLU A 24 2.207 6.115 9.163 1.00 0.00 C ATOM 359 O GLU A 24 2.891 5.954 8.153 1.00 0.00 O ATOM 360 CB GLU A 24 2.136 8.403 10.157 1.00 0.00 C ATOM 361 CG GLU A 24 1.303 9.681 10.317 1.00 0.00 C ATOM 362 CD GLU A 24 0.272 9.508 11.431 1.00 0.00 C ATOM 363 OE1 GLU A 24 0.671 9.192 12.541 1.00 0.00 O ATOM 364 OE2 GLU A 24 -0.903 9.691 11.158 1.00 0.00 O ATOM 0 H GLU A 24 -0.130 7.649 10.796 1.00 0.00 H new ATOM 0 HA GLU A 24 1.124 7.784 8.358 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.381 7.994 11.137 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.080 8.633 9.663 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.957 10.523 10.545 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.799 9.914 9.379 1.00 0.00 H new ATOM 371 N GLU A 25 2.155 5.233 10.158 1.00 0.00 N ATOM 372 CA GLU A 25 2.917 3.989 10.117 1.00 0.00 C ATOM 373 C GLU A 25 2.517 3.151 8.905 1.00 0.00 C ATOM 374 O GLU A 25 3.359 2.796 8.079 1.00 0.00 O ATOM 375 CB GLU A 25 2.668 3.192 11.402 1.00 0.00 C ATOM 376 CG GLU A 25 3.577 1.960 11.430 1.00 0.00 C ATOM 377 CD GLU A 25 3.375 1.194 12.735 1.00 0.00 C ATOM 378 OE1 GLU A 25 2.313 0.615 12.901 1.00 0.00 O ATOM 379 OE2 GLU A 25 4.283 1.199 13.549 1.00 0.00 O ATOM 0 H GLU A 25 1.594 5.357 11.001 1.00 0.00 H new ATOM 0 HA GLU A 25 3.977 4.231 10.036 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.861 3.818 12.273 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.623 2.886 11.455 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.354 1.314 10.581 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.619 2.264 11.334 1.00 0.00 H new ATOM 386 N GLU A 26 1.227 2.839 8.808 1.00 0.00 N ATOM 387 CA GLU A 26 0.719 2.042 7.695 1.00 0.00 C ATOM 388 C GLU A 26 0.881 2.794 6.378 1.00 0.00 C ATOM 389 O GLU A 26 1.428 2.261 5.413 1.00 0.00 O ATOM 390 CB GLU A 26 -0.762 1.712 7.918 1.00 0.00 C ATOM 391 CG GLU A 26 -0.893 0.524 8.877 1.00 0.00 C ATOM 392 CD GLU A 26 -0.192 0.830 10.199 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.743 1.594 10.976 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.884 0.298 10.413 1.00 0.00 O ATOM 0 H GLU A 26 0.518 3.124 9.483 1.00 0.00 H new ATOM 0 HA GLU A 26 1.293 1.117 7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.279 2.580 8.327 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.238 1.477 6.966 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.946 0.308 9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.458 -0.367 8.425 1.00 0.00 H new ATOM 401 N LYS A 27 0.399 4.036 6.351 1.00 0.00 N ATOM 402 CA LYS A 27 0.485 4.864 5.155 1.00 0.00 C ATOM 403 C LYS A 27 1.915 4.902 4.623 1.00 0.00 C ATOM 404 O LYS A 27 2.137 4.804 3.415 1.00 0.00 O ATOM 405 CB LYS A 27 0.011 6.282 5.480 1.00 0.00 C ATOM 406 CG LYS A 27 -1.491 6.265 5.784 1.00 0.00 C ATOM 407 CD LYS A 27 -2.056 7.686 5.691 1.00 0.00 C ATOM 408 CE LYS A 27 -2.663 7.911 4.304 1.00 0.00 C ATOM 409 NZ LYS A 27 -3.124 9.323 4.186 1.00 0.00 N ATOM 0 H LYS A 27 -0.054 4.488 7.145 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.154 4.433 4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.561 6.673 6.336 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.215 6.946 4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.006 5.612 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.665 5.859 6.781 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.814 7.837 6.459 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.266 8.414 5.875 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.925 7.693 3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.499 7.230 4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.536 9.476 3.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.842 9.516 4.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.316 9.964 4.318 1.00 0.00 H new ATOM 423 N ALA A 28 2.882 5.033 5.529 1.00 0.00 N ATOM 424 CA ALA A 28 4.287 5.069 5.132 1.00 0.00 C ATOM 425 C ALA A 28 4.664 3.767 4.434 1.00 0.00 C ATOM 426 O ALA A 28 5.320 3.777 3.391 1.00 0.00 O ATOM 427 CB ALA A 28 5.179 5.272 6.360 1.00 0.00 C ATOM 0 H ALA A 28 2.721 5.115 6.533 1.00 0.00 H new ATOM 0 HA ALA A 28 4.435 5.902 4.444 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.224 5.297 6.051 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.922 6.214 6.845 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.027 4.450 7.060 1.00 0.00 H new ATOM 433 N GLU A 29 4.233 2.649 5.013 1.00 0.00 N ATOM 434 CA GLU A 29 4.514 1.339 4.437 1.00 0.00 C ATOM 435 C GLU A 29 3.977 1.264 3.010 1.00 0.00 C ATOM 436 O GLU A 29 4.727 1.008 2.068 1.00 0.00 O ATOM 437 CB GLU A 29 3.870 0.241 5.291 1.00 0.00 C ATOM 438 CG GLU A 29 4.531 -1.110 4.990 1.00 0.00 C ATOM 439 CD GLU A 29 5.966 -1.138 5.522 1.00 0.00 C ATOM 440 OE1 GLU A 29 6.219 -0.513 6.540 1.00 0.00 O ATOM 441 OE2 GLU A 29 6.790 -1.791 4.904 1.00 0.00 O ATOM 0 H GLU A 29 3.691 2.625 5.876 1.00 0.00 H new ATOM 0 HA GLU A 29 5.594 1.190 4.418 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.978 0.481 6.349 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.801 0.187 5.084 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.953 -1.914 5.446 1.00 0.00 H new ATOM 0 HG3 GLU A 29 4.532 -1.289 3.915 1.00 0.00 H new ATOM 448 N GLN A 30 2.672 1.496 2.864 1.00 0.00 N ATOM 449 CA GLN A 30 2.028 1.460 1.551 1.00 0.00 C ATOM 450 C GLN A 30 2.803 2.305 0.543 1.00 0.00 C ATOM 451 O GLN A 30 2.997 1.896 -0.603 1.00 0.00 O ATOM 452 CB GLN A 30 0.591 1.984 1.654 1.00 0.00 C ATOM 453 CG GLN A 30 -0.137 1.291 2.811 1.00 0.00 C ATOM 454 CD GLN A 30 -1.595 1.040 2.437 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.961 -0.148 2.042 1.00 0.00 O flip ATOM 456 NE2 GLN A 30 -2.419 1.951 2.506 1.00 0.00 N flip ATOM 0 H GLN A 30 2.042 1.710 3.637 1.00 0.00 H new ATOM 0 HA GLN A 30 2.016 0.425 1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.599 3.062 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.061 1.803 0.719 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.354 0.347 3.047 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -0.084 1.910 3.707 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.129 2.879 2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.392 1.779 2.254 1.00 0.00 H new ATOM 465 N GLN A 31 3.236 3.487 0.978 1.00 0.00 N ATOM 466 CA GLN A 31 3.984 4.389 0.109 1.00 0.00 C ATOM 467 C GLN A 31 5.247 3.711 -0.415 1.00 0.00 C ATOM 468 O GLN A 31 5.592 3.850 -1.587 1.00 0.00 O ATOM 469 CB GLN A 31 4.356 5.663 0.874 1.00 0.00 C ATOM 470 CG GLN A 31 5.213 6.576 -0.014 1.00 0.00 C ATOM 471 CD GLN A 31 4.520 6.812 -1.353 1.00 0.00 C ATOM 472 OE1 GLN A 31 5.114 6.585 -2.408 1.00 0.00 O ATOM 473 NE2 GLN A 31 3.294 7.255 -1.376 1.00 0.00 N ATOM 0 H GLN A 31 3.082 3.840 1.923 1.00 0.00 H new ATOM 0 HA GLN A 31 3.354 4.650 -0.741 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.452 6.188 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.903 5.406 1.781 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.383 7.528 0.488 1.00 0.00 H new ATOM 0 HG3 GLN A 31 6.191 6.123 -0.177 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.803 7.443 -0.502 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.826 7.414 -2.268 1.00 0.00 H new ATOM 482 N LYS A 32 5.931 2.978 0.461 1.00 0.00 N ATOM 483 CA LYS A 32 7.154 2.282 0.072 1.00 0.00 C ATOM 484 C LYS A 32 6.866 1.291 -1.053 1.00 0.00 C ATOM 485 O LYS A 32 7.536 1.300 -2.087 1.00 0.00 O ATOM 486 CB LYS A 32 7.741 1.537 1.278 1.00 0.00 C ATOM 487 CG LYS A 32 9.273 1.539 1.196 1.00 0.00 C ATOM 488 CD LYS A 32 9.731 0.654 0.032 1.00 0.00 C ATOM 489 CE LYS A 32 11.146 0.136 0.302 1.00 0.00 C ATOM 490 NZ LYS A 32 11.706 -0.448 -0.949 1.00 0.00 N ATOM 0 H LYS A 32 5.662 2.851 1.437 1.00 0.00 H new ATOM 0 HA LYS A 32 7.875 3.019 -0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.417 2.013 2.204 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.370 0.512 1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.638 2.557 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.697 1.174 2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.045 -0.184 -0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.713 1.222 -0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 32 11.782 0.949 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.125 -0.616 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.616 -0.906 -0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.043 -1.153 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.850 0.306 -1.650 1.00 0.00 H new ATOM 504 N LEU A 33 5.861 0.444 -0.844 1.00 0.00 N ATOM 505 CA LEU A 33 5.482 -0.548 -1.849 1.00 0.00 C ATOM 506 C LEU A 33 5.166 0.143 -3.175 1.00 0.00 C ATOM 507 O LEU A 33 5.714 -0.211 -4.222 1.00 0.00 O ATOM 508 CB LEU A 33 4.261 -1.352 -1.377 1.00 0.00 C ATOM 509 CG LEU A 33 4.390 -1.690 0.116 1.00 0.00 C ATOM 510 CD1 LEU A 33 3.253 -2.629 0.528 1.00 0.00 C ATOM 511 CD2 LEU A 33 5.736 -2.376 0.380 1.00 0.00 C ATOM 0 H LEU A 33 5.297 0.424 0.006 1.00 0.00 H new ATOM 0 HA LEU A 33 6.318 -1.232 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.350 -0.778 -1.550 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.174 -2.270 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 33 4.334 -0.770 0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.345 -2.869 1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.295 -2.141 0.348 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.309 -3.547 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 33 5.822 -2.613 1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 33 5.797 -3.295 -0.203 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.548 -1.708 0.091 1.00 0.00 H new ATOM 523 N ARG A 34 4.285 1.141 -3.114 1.00 0.00 N ATOM 524 CA ARG A 34 3.902 1.895 -4.305 1.00 0.00 C ATOM 525 C ARG A 34 5.125 2.559 -4.923 1.00 0.00 C ATOM 526 O ARG A 34 5.298 2.549 -6.141 1.00 0.00 O ATOM 527 CB ARG A 34 2.870 2.962 -3.932 1.00 0.00 C ATOM 528 CG ARG A 34 2.145 3.448 -5.191 1.00 0.00 C ATOM 529 CD ARG A 34 1.399 4.752 -4.886 1.00 0.00 C ATOM 530 NE ARG A 34 0.694 4.646 -3.611 1.00 0.00 N ATOM 531 CZ ARG A 34 -0.032 5.654 -3.132 1.00 0.00 C ATOM 532 NH1 ARG A 34 -0.135 6.768 -3.806 1.00 0.00 N ATOM 533 NH2 ARG A 34 -0.643 5.528 -1.986 1.00 0.00 N ATOM 0 H ARG A 34 3.825 1.445 -2.256 1.00 0.00 H new ATOM 0 HA ARG A 34 3.467 1.209 -5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.151 2.553 -3.223 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.362 3.800 -3.439 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.862 3.608 -5.996 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.443 2.688 -5.535 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.104 5.583 -4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.690 4.969 -5.685 1.00 0.00 H new ATOM 0 HE ARG A 34 0.759 3.780 -3.076 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.342 6.868 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.692 7.538 -3.436 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.564 4.658 -1.459 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.200 6.299 -1.617 1.00 0.00 H new ATOM 547 N GLN A 35 5.980 3.122 -4.073 1.00 0.00 N ATOM 548 CA GLN A 35 7.192 3.774 -4.547 1.00 0.00 C ATOM 549 C GLN A 35 8.041 2.776 -5.324 1.00 0.00 C ATOM 550 O GLN A 35 8.769 3.147 -6.243 1.00 0.00 O ATOM 551 CB GLN A 35 7.990 4.326 -3.360 1.00 0.00 C ATOM 552 CG GLN A 35 9.270 4.997 -3.862 1.00 0.00 C ATOM 553 CD GLN A 35 9.946 5.748 -2.720 1.00 0.00 C ATOM 554 OE1 GLN A 35 9.922 6.979 -2.686 1.00 0.00 O ATOM 555 NE2 GLN A 35 10.550 5.079 -1.777 1.00 0.00 N ATOM 0 H GLN A 35 5.856 3.139 -3.061 1.00 0.00 H new ATOM 0 HA GLN A 35 6.919 4.601 -5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 35 7.385 5.044 -2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 35 8.238 3.519 -2.670 1.00 0.00 H new ATOM 0 HG2 GLN A 35 9.949 4.247 -4.267 1.00 0.00 H new ATOM 0 HG3 GLN A 35 9.035 5.686 -4.673 1.00 0.00 H new ATOM 0 HE21 GLN A 35 10.569 4.060 -1.807 1.00 0.00 H new ATOM 0 HE22 GLN A 35 11.003 5.575 -1.010 1.00 0.00 H new ATOM 564 N GLU A 36 7.925 1.502 -4.955 1.00 0.00 N ATOM 565 CA GLU A 36 8.671 0.448 -5.629 1.00 0.00 C ATOM 566 C GLU A 36 8.208 0.321 -7.076 1.00 0.00 C ATOM 567 O GLU A 36 8.983 0.555 -8.004 1.00 0.00 O ATOM 568 CB GLU A 36 8.474 -0.888 -4.902 1.00 0.00 C ATOM 569 CG GLU A 36 9.734 -1.747 -5.054 1.00 0.00 C ATOM 570 CD GLU A 36 10.675 -1.509 -3.876 1.00 0.00 C ATOM 571 OE1 GLU A 36 11.452 -0.571 -3.944 1.00 0.00 O ATOM 572 OE2 GLU A 36 10.601 -2.266 -2.922 1.00 0.00 O ATOM 0 H GLU A 36 7.324 1.178 -4.197 1.00 0.00 H new ATOM 0 HA GLU A 36 9.730 0.707 -5.615 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.267 -0.712 -3.846 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.612 -1.413 -5.313 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.461 -2.801 -5.105 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.239 -1.503 -5.988 1.00 0.00 H new ATOM 579 N TYR A 37 6.940 -0.048 -7.262 1.00 0.00 N ATOM 580 CA TYR A 37 6.389 -0.198 -8.610 1.00 0.00 C ATOM 581 C TYR A 37 6.547 1.091 -9.403 1.00 0.00 C ATOM 582 O TYR A 37 7.023 1.084 -10.539 1.00 0.00 O ATOM 583 CB TYR A 37 4.893 -0.534 -8.573 1.00 0.00 C ATOM 584 CG TYR A 37 4.512 -1.222 -7.289 1.00 0.00 C ATOM 585 CD1 TYR A 37 5.106 -2.436 -6.932 1.00 0.00 C ATOM 586 CD2 TYR A 37 3.536 -0.650 -6.474 1.00 0.00 C ATOM 587 CE1 TYR A 37 4.724 -3.078 -5.748 1.00 0.00 C ATOM 588 CE2 TYR A 37 3.147 -1.292 -5.292 1.00 0.00 C ATOM 589 CZ TYR A 37 3.742 -2.507 -4.929 1.00 0.00 C ATOM 590 OH TYR A 37 3.357 -3.145 -3.769 1.00 0.00 O ATOM 0 H TYR A 37 6.283 -0.246 -6.508 1.00 0.00 H new ATOM 0 HA TYR A 37 6.940 -1.011 -9.082 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.311 0.381 -8.683 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.642 -1.175 -9.418 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.858 -2.878 -7.568 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.080 0.288 -6.754 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.186 -4.013 -5.467 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.389 -0.851 -4.661 1.00 0.00 H new ATOM 0 HH TYR A 37 2.667 -2.615 -3.317 1.00 0.00 H new ATOM 600 N LEU A 38 6.105 2.190 -8.799 1.00 0.00 N ATOM 601 CA LEU A 38 6.152 3.491 -9.449 1.00 0.00 C ATOM 602 C LEU A 38 7.562 3.820 -9.939 1.00 0.00 C ATOM 603 O LEU A 38 7.793 3.933 -11.142 1.00 0.00 O ATOM 604 CB LEU A 38 5.665 4.575 -8.480 1.00 0.00 C ATOM 605 CG LEU A 38 4.136 4.724 -8.570 1.00 0.00 C ATOM 606 CD1 LEU A 38 3.770 5.544 -9.812 1.00 0.00 C ATOM 607 CD2 LEU A 38 3.468 3.344 -8.660 1.00 0.00 C ATOM 0 H LEU A 38 5.710 2.203 -7.859 1.00 0.00 H new ATOM 0 HA LEU A 38 5.495 3.459 -10.318 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.953 4.317 -7.461 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.144 5.525 -8.716 1.00 0.00 H new ATOM 0 HG LEU A 38 3.782 5.233 -7.674 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.687 5.648 -9.873 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.226 6.532 -9.743 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.137 5.036 -10.704 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.387 3.467 -8.723 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.827 2.823 -9.548 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.716 2.761 -7.773 1.00 0.00 H new ATOM 619 N LYS A 39 8.499 3.975 -9.005 1.00 0.00 N ATOM 620 CA LYS A 39 9.879 4.293 -9.370 1.00 0.00 C ATOM 621 C LYS A 39 10.513 3.141 -10.149 1.00 0.00 C ATOM 622 O LYS A 39 11.576 3.299 -10.749 1.00 0.00 O ATOM 623 CB LYS A 39 10.708 4.576 -8.113 1.00 0.00 C ATOM 624 CG LYS A 39 10.186 5.841 -7.421 1.00 0.00 C ATOM 625 CD LYS A 39 10.795 7.081 -8.085 1.00 0.00 C ATOM 626 CE LYS A 39 9.983 8.321 -7.702 1.00 0.00 C ATOM 627 NZ LYS A 39 8.652 8.273 -8.370 1.00 0.00 N ATOM 0 H LYS A 39 8.332 3.887 -8.003 1.00 0.00 H new ATOM 0 HA LYS A 39 9.865 5.181 -10.002 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.652 3.728 -7.431 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.757 4.703 -8.379 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.099 5.880 -7.484 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.443 5.820 -6.362 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.832 7.202 -7.771 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.802 6.959 -9.168 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.857 8.366 -6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.517 9.224 -7.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.288 9.240 -8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.748 7.822 -9.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 7.990 7.723 -7.786 1.00 0.00 H new ATOM 641 N GLY A 40 9.849 1.987 -10.138 1.00 0.00 N ATOM 642 CA GLY A 40 10.351 0.815 -10.851 1.00 0.00 C ATOM 643 C GLY A 40 9.947 0.853 -12.321 1.00 0.00 C ATOM 644 O GLY A 40 10.349 -0.006 -13.106 1.00 0.00 O ATOM 0 H GLY A 40 8.968 1.839 -9.646 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.437 0.774 -10.770 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.962 -0.091 -10.387 1.00 0.00 H new ATOM 648 N PHE A 41 9.148 1.855 -12.686 1.00 0.00 N ATOM 649 CA PHE A 41 8.690 2.000 -14.065 1.00 0.00 C ATOM 650 C PHE A 41 9.873 2.217 -15.005 1.00 0.00 C ATOM 651 O PHE A 41 10.757 3.028 -14.724 1.00 0.00 O ATOM 652 CB PHE A 41 7.724 3.184 -14.174 1.00 0.00 C ATOM 653 CG PHE A 41 7.015 3.139 -15.509 1.00 0.00 C ATOM 654 CD1 PHE A 41 5.937 2.265 -15.701 1.00 0.00 C ATOM 655 CD2 PHE A 41 7.436 3.971 -16.554 1.00 0.00 C ATOM 656 CE1 PHE A 41 5.282 2.224 -16.937 1.00 0.00 C ATOM 657 CE2 PHE A 41 6.780 3.928 -17.790 1.00 0.00 C ATOM 658 CZ PHE A 41 5.703 3.056 -17.982 1.00 0.00 C ATOM 0 H PHE A 41 8.806 2.574 -12.049 1.00 0.00 H new ATOM 0 HA PHE A 41 8.175 1.084 -14.354 1.00 0.00 H new ATOM 0 HB2 PHE A 41 6.996 3.149 -13.363 1.00 0.00 H new ATOM 0 HB3 PHE A 41 8.270 4.122 -14.072 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.612 1.623 -14.896 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.266 4.646 -16.406 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.451 1.550 -17.085 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.106 4.569 -18.596 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.197 3.024 -18.935 1.00 0.00 H new ATOM 668 N ARG A 42 9.878 1.486 -16.120 1.00 0.00 N ATOM 669 CA ARG A 42 10.951 1.592 -17.108 1.00 0.00 C ATOM 670 C ARG A 42 12.276 1.110 -16.523 1.00 0.00 C ATOM 671 O ARG A 42 12.866 1.769 -15.665 1.00 0.00 O ATOM 672 CB ARG A 42 11.094 3.042 -17.590 1.00 0.00 C ATOM 673 CG ARG A 42 11.887 3.072 -18.902 1.00 0.00 C ATOM 674 CD ARG A 42 10.925 2.955 -20.088 1.00 0.00 C ATOM 675 NE ARG A 42 10.349 4.259 -20.405 1.00 0.00 N ATOM 676 CZ ARG A 42 11.044 5.184 -21.063 1.00 0.00 C ATOM 677 NH1 ARG A 42 12.270 4.938 -21.441 1.00 0.00 N ATOM 678 NH2 ARG A 42 10.500 6.338 -21.331 1.00 0.00 N ATOM 0 H ARG A 42 9.150 0.814 -16.361 1.00 0.00 H new ATOM 0 HA ARG A 42 10.692 0.958 -17.956 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.109 3.485 -17.738 1.00 0.00 H new ATOM 0 HB3 ARG A 42 11.602 3.639 -16.833 1.00 0.00 H new ATOM 0 HG2 ARG A 42 12.457 3.999 -18.973 1.00 0.00 H new ATOM 0 HG3 ARG A 42 12.606 2.253 -18.922 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.454 2.563 -20.957 1.00 0.00 H new ATOM 0 HD3 ARG A 42 10.131 2.247 -19.852 1.00 0.00 H new ATOM 0 HE ARG A 42 9.393 4.466 -20.116 1.00 0.00 H new ATOM 0 HH11 ARG A 42 12.697 4.035 -21.232 1.00 0.00 H new ATOM 0 HH12 ARG A 42 12.801 5.648 -21.945 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.543 6.531 -21.036 1.00 0.00 H new ATOM 0 HH22 ARG A 42 11.032 7.048 -21.835 1.00 0.00 H new TER 692 ARG A 42