USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=6 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 HIS : no HD1:sc= -0.768 K(o=-0.77,f=-1.8) USER MOD Single : A 1 SER N :NH3+ -141:sc= 0.059 (180deg=0) USER MOD Single : A 1 SER OG : rot 36:sc= 0.138 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl 173:sc= -0.0138 (180deg=-0.0563) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 126:sc= -0.0233 (180deg=-0.933) USER MOD Single : A 29 GLN : amide:sc= 0.809 K(o=0.81,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.816 K(o=-0.82,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 21.445 -9.794 6.850 1.00 0.00 N ATOM 2 CA SER A 1 22.304 -8.567 6.950 1.00 0.00 C ATOM 3 C SER A 1 22.598 -8.017 5.544 1.00 0.00 C ATOM 4 O SER A 1 23.102 -8.731 4.693 1.00 0.00 O ATOM 5 CB SER A 1 23.628 -8.898 7.668 1.00 0.00 C ATOM 6 OG SER A 1 24.211 -10.071 7.102 1.00 0.00 O ATOM 0 H1 SER A 1 20.743 -9.790 7.618 1.00 0.00 H new ATOM 0 H2 SER A 1 20.955 -9.801 5.933 1.00 0.00 H new ATOM 0 H3 SER A 1 22.041 -10.643 6.930 1.00 0.00 H new ATOM 0 HA SER A 1 21.770 -7.812 7.527 1.00 0.00 H new ATOM 0 HB2 SER A 1 24.319 -8.060 7.579 1.00 0.00 H new ATOM 0 HB3 SER A 1 23.446 -9.050 8.732 1.00 0.00 H new ATOM 0 HG SER A 1 24.041 -10.088 6.137 1.00 0.00 H new ATOM 14 N VAL A 2 22.276 -6.744 5.315 1.00 0.00 N ATOM 15 CA VAL A 2 22.507 -6.064 3.977 1.00 0.00 C ATOM 16 C VAL A 2 21.523 -6.607 2.913 1.00 0.00 C ATOM 17 O VAL A 2 21.247 -7.795 2.848 1.00 0.00 O ATOM 18 CB VAL A 2 23.971 -6.244 3.498 1.00 0.00 C ATOM 19 CG1 VAL A 2 24.228 -5.363 2.268 1.00 0.00 C ATOM 20 CG2 VAL A 2 24.945 -5.835 4.615 1.00 0.00 C ATOM 0 H VAL A 2 21.853 -6.138 6.018 1.00 0.00 H new ATOM 0 HA VAL A 2 22.325 -4.998 4.111 1.00 0.00 H new ATOM 0 HB VAL A 2 24.128 -7.292 3.242 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.258 -5.493 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 2 23.549 -5.651 1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 2 24.060 -4.318 2.528 1.00 0.00 H new ATOM 0 HG21 VAL A 2 25.970 -5.965 4.269 1.00 0.00 H new ATOM 0 HG22 VAL A 2 24.780 -4.790 4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 2 24.776 -6.460 5.492 1.00 0.00 H new ATOM 30 N SER A 3 20.996 -5.726 2.080 1.00 0.00 N ATOM 31 CA SER A 3 20.027 -6.146 1.007 1.00 0.00 C ATOM 32 C SER A 3 20.111 -5.182 -0.192 1.00 0.00 C ATOM 33 O SER A 3 20.571 -4.055 -0.066 1.00 0.00 O ATOM 34 CB SER A 3 18.601 -6.137 1.574 1.00 0.00 C ATOM 35 OG SER A 3 17.744 -6.880 0.714 1.00 0.00 O ATOM 0 H SER A 3 21.199 -4.727 2.100 1.00 0.00 H new ATOM 0 HA SER A 3 20.282 -7.151 0.671 1.00 0.00 H new ATOM 0 HB2 SER A 3 18.593 -6.569 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 3 18.241 -5.112 1.667 1.00 0.00 H new ATOM 0 HG SER A 3 16.834 -6.876 1.076 1.00 0.00 H new ATOM 41 N GLU A 4 19.652 -5.621 -1.351 1.00 0.00 N ATOM 42 CA GLU A 4 19.678 -4.755 -2.581 1.00 0.00 C ATOM 43 C GLU A 4 18.257 -4.194 -2.841 1.00 0.00 C ATOM 44 O GLU A 4 17.777 -4.161 -3.965 1.00 0.00 O ATOM 45 CB GLU A 4 20.171 -5.599 -3.776 1.00 0.00 C ATOM 46 CG GLU A 4 21.714 -5.629 -3.805 1.00 0.00 C ATOM 47 CD GLU A 4 22.263 -6.457 -2.629 1.00 0.00 C ATOM 48 OE1 GLU A 4 22.112 -7.668 -2.653 1.00 0.00 O ATOM 49 OE2 GLU A 4 22.826 -5.861 -1.723 1.00 0.00 O ATOM 0 H GLU A 4 19.258 -6.551 -1.495 1.00 0.00 H new ATOM 0 HA GLU A 4 20.358 -3.914 -2.444 1.00 0.00 H new ATOM 0 HB2 GLU A 4 19.781 -6.614 -3.699 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.790 -5.181 -4.708 1.00 0.00 H new ATOM 0 HG2 GLU A 4 22.057 -6.055 -4.748 1.00 0.00 H new ATOM 0 HG3 GLU A 4 22.104 -4.612 -3.754 1.00 0.00 H new ATOM 56 N ILE A 5 17.596 -3.733 -1.787 1.00 0.00 N ATOM 57 CA ILE A 5 16.212 -3.150 -1.900 1.00 0.00 C ATOM 58 C ILE A 5 16.019 -2.159 -0.739 1.00 0.00 C ATOM 59 O ILE A 5 15.256 -2.387 0.182 1.00 0.00 O ATOM 60 CB ILE A 5 15.121 -4.244 -1.837 1.00 0.00 C ATOM 61 CG1 ILE A 5 15.452 -5.304 -0.763 1.00 0.00 C ATOM 62 CG2 ILE A 5 14.968 -4.924 -3.203 1.00 0.00 C ATOM 63 CD1 ILE A 5 14.155 -5.886 -0.192 1.00 0.00 C ATOM 0 H ILE A 5 17.970 -3.739 -0.838 1.00 0.00 H new ATOM 0 HA ILE A 5 16.115 -2.651 -2.864 1.00 0.00 H new ATOM 0 HB ILE A 5 14.182 -3.761 -1.566 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.058 -6.099 -1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.042 -4.854 0.035 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.197 -5.692 -3.143 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.684 -4.182 -3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.915 -5.383 -3.489 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.394 -6.633 0.565 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.566 -5.088 0.259 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.582 -6.352 -0.993 1.00 0.00 H new ATOM 75 N GLN A 6 16.728 -1.063 -0.782 1.00 0.00 N ATOM 76 CA GLN A 6 16.631 -0.034 0.306 1.00 0.00 C ATOM 77 C GLN A 6 15.312 0.743 0.149 1.00 0.00 C ATOM 78 O GLN A 6 14.526 0.807 1.077 1.00 0.00 O ATOM 79 CB GLN A 6 17.846 0.900 0.221 1.00 0.00 C ATOM 80 CG GLN A 6 17.844 1.890 1.397 1.00 0.00 C ATOM 81 CD GLN A 6 18.858 3.009 1.133 1.00 0.00 C ATOM 82 OE1 GLN A 6 18.501 4.058 0.640 1.00 0.00 O ATOM 83 NE2 GLN A 6 20.115 2.832 1.443 1.00 0.00 N ATOM 0 H GLN A 6 17.379 -0.830 -1.532 1.00 0.00 H new ATOM 0 HA GLN A 6 16.632 -0.509 1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 6 18.765 0.314 0.232 1.00 0.00 H new ATOM 0 HB3 GLN A 6 17.828 1.446 -0.722 1.00 0.00 H new ATOM 0 HG2 GLN A 6 16.848 2.312 1.527 1.00 0.00 H new ATOM 0 HG3 GLN A 6 18.094 1.371 2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 6 20.419 1.951 1.858 1.00 0.00 H new ATOM 0 HE22 GLN A 6 20.792 3.575 1.270 1.00 0.00 H new ATOM 92 N LEU A 7 15.055 1.298 -1.026 1.00 0.00 N ATOM 93 CA LEU A 7 13.767 2.037 -1.263 1.00 0.00 C ATOM 94 C LEU A 7 12.602 1.024 -1.321 1.00 0.00 C ATOM 95 O LEU A 7 11.528 1.298 -0.822 1.00 0.00 O ATOM 96 CB LEU A 7 13.844 2.818 -2.586 1.00 0.00 C ATOM 97 CG LEU A 7 12.773 3.923 -2.606 1.00 0.00 C ATOM 98 CD1 LEU A 7 13.403 5.245 -3.053 1.00 0.00 C ATOM 99 CD2 LEU A 7 11.653 3.538 -3.580 1.00 0.00 C ATOM 0 H LEU A 7 15.685 1.268 -1.828 1.00 0.00 H new ATOM 0 HA LEU A 7 13.599 2.741 -0.448 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.835 3.258 -2.701 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.696 2.141 -3.427 1.00 0.00 H new ATOM 0 HG LEU A 7 12.360 4.039 -1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.642 6.025 -3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 7 14.196 5.523 -2.359 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.821 5.129 -4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.896 4.322 -3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.067 3.418 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.199 2.600 -3.260 1.00 0.00 H new ATOM 111 N MET A 8 12.823 -0.146 -1.917 1.00 0.00 N ATOM 112 CA MET A 8 11.751 -1.202 -2.010 1.00 0.00 C ATOM 113 C MET A 8 11.358 -1.680 -0.597 1.00 0.00 C ATOM 114 O MET A 8 10.186 -1.701 -0.259 1.00 0.00 O ATOM 115 CB MET A 8 12.273 -2.395 -2.833 1.00 0.00 C ATOM 116 CG MET A 8 11.869 -2.236 -4.304 1.00 0.00 C ATOM 117 SD MET A 8 13.041 -1.137 -5.144 1.00 0.00 S ATOM 118 CE MET A 8 11.967 0.317 -5.254 1.00 0.00 C ATOM 0 H MET A 8 13.711 -0.409 -2.344 1.00 0.00 H new ATOM 0 HA MET A 8 10.874 -0.779 -2.499 1.00 0.00 H new ATOM 0 HB2 MET A 8 13.358 -2.457 -2.750 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.869 -3.326 -2.435 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.853 -3.209 -4.794 1.00 0.00 H new ATOM 0 HG3 MET A 8 10.860 -1.828 -4.372 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.539 1.164 -5.634 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.138 0.107 -5.930 1.00 0.00 H new ATOM 0 HE3 MET A 8 11.577 0.557 -4.265 1.00 0.00 H new ATOM 128 N HIS A 9 12.333 -2.040 0.230 1.00 0.00 N ATOM 129 CA HIS A 9 12.038 -2.499 1.636 1.00 0.00 C ATOM 130 C HIS A 9 11.468 -1.323 2.458 1.00 0.00 C ATOM 131 O HIS A 9 10.527 -1.498 3.215 1.00 0.00 O ATOM 132 CB HIS A 9 13.331 -3.007 2.300 1.00 0.00 C ATOM 133 CG HIS A 9 13.000 -3.916 3.453 1.00 0.00 C ATOM 134 ND1 HIS A 9 12.783 -3.434 4.735 1.00 0.00 N ATOM 135 CD2 HIS A 9 12.851 -5.278 3.535 1.00 0.00 C ATOM 136 CE1 HIS A 9 12.521 -4.490 5.526 1.00 0.00 C ATOM 137 NE2 HIS A 9 12.549 -5.638 4.844 1.00 0.00 N ATOM 0 H HIS A 9 13.323 -2.034 -0.015 1.00 0.00 H new ATOM 0 HA HIS A 9 11.307 -3.307 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.938 -3.541 1.569 1.00 0.00 H new ATOM 0 HB3 HIS A 9 13.924 -2.163 2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.953 -5.966 2.709 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.313 -4.418 6.583 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.384 -6.577 5.206 1.00 0.00 H new ATOM 145 N ASN A 10 12.032 -0.131 2.306 1.00 0.00 N ATOM 146 CA ASN A 10 11.537 1.065 3.061 1.00 0.00 C ATOM 147 C ASN A 10 10.459 1.794 2.220 1.00 0.00 C ATOM 148 O ASN A 10 10.682 2.878 1.696 1.00 0.00 O ATOM 149 CB ASN A 10 12.730 1.994 3.365 1.00 0.00 C ATOM 150 CG ASN A 10 12.356 2.982 4.477 1.00 0.00 C ATOM 151 OD1 ASN A 10 12.363 2.633 5.639 1.00 0.00 O ATOM 152 ND2 ASN A 10 12.027 4.208 4.170 1.00 0.00 N ATOM 0 H ASN A 10 12.819 0.055 1.684 1.00 0.00 H new ATOM 0 HA ASN A 10 11.084 0.760 4.004 1.00 0.00 H new ATOM 0 HB2 ASN A 10 13.594 1.403 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 10 13.016 2.538 2.465 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.777 4.868 4.906 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.020 4.505 3.194 1.00 0.00 H new ATOM 159 N LEU A 11 9.287 1.191 2.095 1.00 0.00 N ATOM 160 CA LEU A 11 8.170 1.814 1.305 1.00 0.00 C ATOM 161 C LEU A 11 6.821 1.287 1.823 1.00 0.00 C ATOM 162 O LEU A 11 6.482 0.129 1.620 1.00 0.00 O ATOM 163 CB LEU A 11 8.328 1.466 -0.187 1.00 0.00 C ATOM 164 CG LEU A 11 7.876 2.651 -1.052 1.00 0.00 C ATOM 165 CD1 LEU A 11 8.985 3.708 -1.111 1.00 0.00 C ATOM 166 CD2 LEU A 11 7.568 2.159 -2.469 1.00 0.00 C ATOM 0 H LEU A 11 9.060 0.288 2.511 1.00 0.00 H new ATOM 0 HA LEU A 11 8.205 2.897 1.422 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.368 1.222 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.737 0.583 -0.428 1.00 0.00 H new ATOM 0 HG LEU A 11 6.981 3.093 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.657 4.546 -1.727 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.204 4.062 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.883 3.269 -1.545 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.247 3.000 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.464 1.713 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.774 1.413 -2.431 1.00 0.00 H new ATOM 178 N GLY A 12 6.058 2.127 2.504 1.00 0.00 N ATOM 179 CA GLY A 12 4.743 1.691 3.051 1.00 0.00 C ATOM 180 C GLY A 12 4.905 1.381 4.532 1.00 0.00 C ATOM 181 O GLY A 12 5.325 0.296 4.890 1.00 0.00 O ATOM 0 H GLY A 12 6.302 3.098 2.699 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.997 2.473 2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.386 0.810 2.518 1.00 0.00 H new ATOM 185 N LYS A 13 4.574 2.329 5.392 1.00 0.00 N ATOM 186 CA LYS A 13 4.684 2.102 6.879 1.00 0.00 C ATOM 187 C LYS A 13 3.771 0.914 7.245 1.00 0.00 C ATOM 188 O LYS A 13 2.559 1.000 7.120 1.00 0.00 O ATOM 189 CB LYS A 13 4.250 3.372 7.640 1.00 0.00 C ATOM 190 CG LYS A 13 4.497 3.202 9.148 1.00 0.00 C ATOM 191 CD LYS A 13 5.955 3.549 9.489 1.00 0.00 C ATOM 192 CE LYS A 13 6.426 2.709 10.686 1.00 0.00 C ATOM 193 NZ LYS A 13 6.027 3.372 11.967 1.00 0.00 N ATOM 0 H LYS A 13 4.232 3.252 5.126 1.00 0.00 H new ATOM 0 HA LYS A 13 5.714 1.880 7.157 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.805 4.234 7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.194 3.570 7.458 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.821 3.847 9.710 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.280 2.176 9.446 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.594 3.360 8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.040 4.610 9.722 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.992 1.711 10.633 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.509 2.588 10.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.350 2.797 12.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.462 4.315 12.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.992 3.465 12.002 1.00 0.00 H new ATOM 207 N HIS A 14 4.367 -0.209 7.636 1.00 0.00 N ATOM 208 CA HIS A 14 3.584 -1.466 7.962 1.00 0.00 C ATOM 209 C HIS A 14 2.886 -2.001 6.673 1.00 0.00 C ATOM 210 O HIS A 14 1.839 -2.629 6.739 1.00 0.00 O ATOM 211 CB HIS A 14 2.526 -1.189 9.056 1.00 0.00 C ATOM 212 CG HIS A 14 3.146 -0.497 10.249 1.00 0.00 C ATOM 213 ND1 HIS A 14 2.700 0.736 10.697 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.169 -0.853 11.094 1.00 0.00 C ATOM 215 CE1 HIS A 14 3.444 1.074 11.765 1.00 0.00 C ATOM 216 NE2 HIS A 14 4.355 0.141 12.049 1.00 0.00 N ATOM 0 H HIS A 14 5.377 -0.306 7.744 1.00 0.00 H new ATOM 0 HA HIS A 14 4.278 -2.217 8.339 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.728 -0.570 8.646 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.071 -2.128 9.372 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.742 -1.766 11.027 1.00 0.00 H new ATOM 0 HE1 HIS A 14 3.319 1.989 12.325 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.040 0.154 12.804 1.00 0.00 H new ATOM 224 N LEU A 15 3.466 -1.742 5.504 1.00 0.00 N ATOM 225 CA LEU A 15 2.867 -2.200 4.203 1.00 0.00 C ATOM 226 C LEU A 15 3.979 -2.553 3.193 1.00 0.00 C ATOM 227 O LEU A 15 5.030 -1.934 3.165 1.00 0.00 O ATOM 228 CB LEU A 15 2.004 -1.070 3.608 1.00 0.00 C ATOM 229 CG LEU A 15 0.514 -1.422 3.715 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.330 -0.154 3.559 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.127 -2.418 2.616 1.00 0.00 C ATOM 0 H LEU A 15 4.340 -1.225 5.405 1.00 0.00 H new ATOM 0 HA LEU A 15 2.257 -3.083 4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.202 -0.136 4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.272 -0.910 2.564 1.00 0.00 H new ATOM 0 HG LEU A 15 0.330 -1.870 4.692 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.387 -0.409 3.636 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.070 0.555 4.345 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.135 0.295 2.585 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.932 -2.661 2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.320 -1.975 1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.718 -3.328 2.725 1.00 0.00 H new ATOM 243 N ASN A 16 3.728 -3.536 2.355 1.00 0.00 N ATOM 244 CA ASN A 16 4.730 -3.962 1.304 1.00 0.00 C ATOM 245 C ASN A 16 3.976 -4.437 0.050 1.00 0.00 C ATOM 246 O ASN A 16 2.764 -4.352 -0.012 1.00 0.00 O ATOM 247 CB ASN A 16 5.637 -5.111 1.821 1.00 0.00 C ATOM 248 CG ASN A 16 4.918 -5.978 2.868 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.266 -6.942 2.523 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.006 -5.673 4.135 1.00 0.00 N ATOM 0 H ASN A 16 2.860 -4.072 2.351 1.00 0.00 H new ATOM 0 HA ASN A 16 5.363 -3.107 1.067 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.947 -5.735 0.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.543 -4.691 2.257 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.528 -6.244 4.832 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.553 -4.864 4.428 1.00 0.00 H new ATOM 257 N SER A 17 4.684 -4.956 -0.945 1.00 0.00 N ATOM 258 CA SER A 17 3.998 -5.462 -2.196 1.00 0.00 C ATOM 259 C SER A 17 3.001 -6.579 -1.811 1.00 0.00 C ATOM 260 O SER A 17 3.204 -7.276 -0.828 1.00 0.00 O ATOM 261 CB SER A 17 5.033 -6.006 -3.188 1.00 0.00 C ATOM 262 OG SER A 17 4.383 -6.378 -4.399 1.00 0.00 O ATOM 0 H SER A 17 5.700 -5.050 -0.944 1.00 0.00 H new ATOM 0 HA SER A 17 3.463 -4.639 -2.670 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.792 -5.250 -3.388 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.546 -6.867 -2.759 1.00 0.00 H new ATOM 0 HG SER A 17 5.045 -6.724 -5.033 1.00 0.00 H new ATOM 268 N MET A 18 1.902 -6.698 -2.553 1.00 0.00 N ATOM 269 CA MET A 18 0.799 -7.707 -2.255 1.00 0.00 C ATOM 270 C MET A 18 -0.148 -7.097 -1.209 1.00 0.00 C ATOM 271 O MET A 18 -1.345 -6.998 -1.421 1.00 0.00 O ATOM 272 CB MET A 18 1.344 -9.073 -1.783 1.00 0.00 C ATOM 273 CG MET A 18 0.412 -10.192 -2.259 1.00 0.00 C ATOM 274 SD MET A 18 1.084 -11.796 -1.753 1.00 0.00 S ATOM 275 CE MET A 18 1.650 -12.342 -3.383 1.00 0.00 C ATOM 0 H MET A 18 1.719 -6.122 -3.375 1.00 0.00 H new ATOM 0 HA MET A 18 0.260 -7.911 -3.180 1.00 0.00 H new ATOM 0 HB2 MET A 18 2.348 -9.231 -2.177 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.422 -9.089 -0.696 1.00 0.00 H new ATOM 0 HG2 MET A 18 -0.584 -10.054 -1.838 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.307 -10.156 -3.343 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.106 -13.329 -3.298 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.801 -12.392 -4.065 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.384 -11.635 -3.769 1.00 0.00 H new ATOM 285 N GLU A 19 0.404 -6.629 -0.123 1.00 0.00 N ATOM 286 CA GLU A 19 -0.399 -5.927 0.934 1.00 0.00 C ATOM 287 C GLU A 19 -0.791 -4.538 0.388 1.00 0.00 C ATOM 288 O GLU A 19 -1.868 -4.054 0.653 1.00 0.00 O ATOM 289 CB GLU A 19 0.450 -5.727 2.199 1.00 0.00 C ATOM 290 CG GLU A 19 0.723 -7.068 2.890 1.00 0.00 C ATOM 291 CD GLU A 19 1.025 -6.825 4.376 1.00 0.00 C ATOM 292 OE1 GLU A 19 2.081 -6.284 4.672 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.194 -7.182 5.193 1.00 0.00 O ATOM 0 H GLU A 19 1.400 -6.703 0.086 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.279 -6.521 1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.394 -5.249 1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.066 -5.057 2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.140 -7.725 2.786 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.565 -7.570 2.414 1.00 0.00 H new ATOM 300 N ARG A 20 0.109 -3.906 -0.366 1.00 0.00 N ATOM 301 CA ARG A 20 -0.132 -2.540 -0.950 1.00 0.00 C ATOM 302 C ARG A 20 -1.150 -2.572 -2.092 1.00 0.00 C ATOM 303 O ARG A 20 -1.977 -1.691 -2.210 1.00 0.00 O ATOM 304 CB ARG A 20 1.213 -1.965 -1.441 1.00 0.00 C ATOM 305 CG ARG A 20 1.980 -1.321 -0.270 1.00 0.00 C ATOM 306 CD ARG A 20 1.317 0.001 0.146 1.00 0.00 C ATOM 307 NE ARG A 20 2.330 0.906 0.771 1.00 0.00 N ATOM 308 CZ ARG A 20 3.120 1.635 0.021 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.710 2.801 -0.416 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.320 1.198 -0.282 1.00 0.00 N ATOM 0 H ARG A 20 1.020 -4.300 -0.600 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.553 -1.902 -0.173 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.814 -2.758 -1.886 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.036 -1.224 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.003 -2.006 0.578 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.015 -1.140 -0.561 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.873 0.484 -0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.508 -0.194 0.850 1.00 0.00 H new ATOM 0 HE ARG A 20 2.407 0.956 1.787 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.779 3.138 -0.172 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.322 3.371 -1.000 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.636 0.293 0.066 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.936 1.764 -0.866 1.00 0.00 H new ATOM 324 N VAL A 21 -1.109 -3.579 -2.905 1.00 0.00 N ATOM 325 CA VAL A 21 -2.101 -3.704 -4.043 1.00 0.00 C ATOM 326 C VAL A 21 -3.522 -3.899 -3.465 1.00 0.00 C ATOM 327 O VAL A 21 -4.474 -3.306 -3.943 1.00 0.00 O ATOM 328 CB VAL A 21 -1.687 -4.866 -4.978 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.508 -6.148 -4.171 1.00 0.00 C ATOM 330 CG2 VAL A 21 -2.747 -5.086 -6.070 1.00 0.00 C ATOM 0 H VAL A 21 -0.431 -4.339 -2.845 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.105 -2.793 -4.641 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.742 -4.604 -5.454 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.217 -6.960 -4.838 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.733 -6.000 -3.420 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.447 -6.402 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.438 -5.907 -6.717 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.702 -5.330 -5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.853 -4.177 -6.662 1.00 0.00 H new ATOM 340 N GLU A 22 -3.632 -4.662 -2.403 1.00 0.00 N ATOM 341 CA GLU A 22 -4.951 -4.858 -1.703 1.00 0.00 C ATOM 342 C GLU A 22 -5.255 -3.554 -0.934 1.00 0.00 C ATOM 343 O GLU A 22 -6.373 -3.075 -0.941 1.00 0.00 O ATOM 344 CB GLU A 22 -4.864 -6.056 -0.733 1.00 0.00 C ATOM 345 CG GLU A 22 -6.177 -6.218 0.070 1.00 0.00 C ATOM 346 CD GLU A 22 -7.383 -6.371 -0.873 1.00 0.00 C ATOM 347 OE1 GLU A 22 -7.525 -7.429 -1.464 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.147 -5.424 -0.984 1.00 0.00 O ATOM 0 H GLU A 22 -2.852 -5.167 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.745 -5.073 -2.418 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -4.662 -6.968 -1.294 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.029 -5.913 -0.047 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.105 -7.090 0.719 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.323 -5.352 0.715 1.00 0.00 H new ATOM 355 N TRP A 23 -4.226 -2.963 -0.325 1.00 0.00 N ATOM 356 CA TRP A 23 -4.347 -1.649 0.405 1.00 0.00 C ATOM 357 C TRP A 23 -5.035 -0.654 -0.544 1.00 0.00 C ATOM 358 O TRP A 23 -6.044 -0.063 -0.217 1.00 0.00 O ATOM 359 CB TRP A 23 -2.887 -1.191 0.784 1.00 0.00 C ATOM 360 CG TRP A 23 -2.539 0.235 0.366 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.560 0.628 -0.477 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.181 1.435 0.789 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.580 2.016 -0.570 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.570 2.553 0.212 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.227 1.609 1.624 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.015 3.846 0.489 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.710 2.890 1.931 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.095 4.018 1.364 1.00 0.00 C ATOM 0 H TRP A 23 -3.285 -3.356 -0.309 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.939 -1.719 1.317 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.761 -1.280 1.863 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.175 -1.875 0.322 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.874 -0.027 -0.994 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.941 2.564 -1.146 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.702 0.745 2.065 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.534 4.701 0.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.550 3.008 2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.452 5.010 1.601 1.00 0.00 H new ATOM 379 N LEU A 24 -4.460 -0.496 -1.712 1.00 0.00 N ATOM 380 CA LEU A 24 -4.994 0.430 -2.745 1.00 0.00 C ATOM 381 C LEU A 24 -6.390 -0.024 -3.205 1.00 0.00 C ATOM 382 O LEU A 24 -7.263 0.797 -3.379 1.00 0.00 O ATOM 383 CB LEU A 24 -4.056 0.449 -3.971 1.00 0.00 C ATOM 384 CG LEU A 24 -2.725 1.132 -3.638 1.00 0.00 C ATOM 385 CD1 LEU A 24 -1.690 0.767 -4.705 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.906 2.654 -3.603 1.00 0.00 C ATOM 0 H LEU A 24 -3.614 -0.991 -1.995 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.059 1.426 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.871 -0.571 -4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.541 0.972 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.384 0.793 -2.660 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.741 1.251 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.551 -0.314 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.039 1.104 -5.681 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.954 3.128 -3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.252 3.002 -4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.641 2.916 -2.842 1.00 0.00 H new ATOM 398 N ARG A 25 -6.599 -1.325 -3.392 1.00 0.00 N ATOM 399 CA ARG A 25 -7.947 -1.849 -3.824 1.00 0.00 C ATOM 400 C ARG A 25 -9.013 -1.399 -2.804 1.00 0.00 C ATOM 401 O ARG A 25 -10.062 -0.900 -3.179 1.00 0.00 O ATOM 402 CB ARG A 25 -7.899 -3.385 -3.893 1.00 0.00 C ATOM 403 CG ARG A 25 -9.046 -3.910 -4.766 1.00 0.00 C ATOM 404 CD ARG A 25 -8.706 -5.314 -5.283 1.00 0.00 C ATOM 405 NE ARG A 25 -8.668 -6.282 -4.140 1.00 0.00 N ATOM 406 CZ ARG A 25 -9.765 -6.863 -3.725 1.00 0.00 C ATOM 407 NH1 ARG A 25 -10.211 -7.931 -4.341 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.406 -6.379 -2.690 1.00 0.00 N ATOM 0 H ARG A 25 -5.887 -2.043 -3.262 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.201 -1.457 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.942 -3.709 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.974 -3.804 -2.890 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.970 -3.939 -4.189 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.215 -3.235 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.448 -5.631 -6.015 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.742 -5.300 -5.792 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.781 -6.490 -3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.703 -8.307 -5.142 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.066 -8.386 -4.020 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.050 -5.552 -2.211 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.261 -6.829 -2.364 1.00 0.00 H new ATOM 422 N LYS A 26 -8.717 -1.536 -1.520 1.00 0.00 N ATOM 423 CA LYS A 26 -9.659 -1.088 -0.443 1.00 0.00 C ATOM 424 C LYS A 26 -9.704 0.455 -0.424 1.00 0.00 C ATOM 425 O LYS A 26 -10.768 1.044 -0.413 1.00 0.00 O ATOM 426 CB LYS A 26 -9.154 -1.601 0.923 1.00 0.00 C ATOM 427 CG LYS A 26 -10.326 -1.722 1.910 1.00 0.00 C ATOM 428 CD LYS A 26 -10.491 -0.414 2.698 1.00 0.00 C ATOM 429 CE LYS A 26 -11.669 -0.546 3.674 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.782 0.682 4.526 1.00 0.00 N ATOM 0 H LYS A 26 -7.848 -1.946 -1.176 1.00 0.00 H new ATOM 0 HA LYS A 26 -10.656 -1.485 -0.635 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.671 -2.570 0.800 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.403 -0.919 1.321 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.245 -1.948 1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.149 -2.549 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.576 -0.189 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.664 0.416 2.013 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.595 -0.697 3.118 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.529 -1.423 4.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.746 1.066 4.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.579 0.437 5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.100 1.396 4.199 1.00 0.00 H new ATOM 444 N LYS A 27 -8.543 1.098 -0.427 1.00 0.00 N ATOM 445 CA LYS A 27 -8.463 2.604 -0.400 1.00 0.00 C ATOM 446 C LYS A 27 -9.055 3.265 -1.670 1.00 0.00 C ATOM 447 O LYS A 27 -9.344 4.448 -1.670 1.00 0.00 O ATOM 448 CB LYS A 27 -6.991 3.018 -0.146 1.00 0.00 C ATOM 449 CG LYS A 27 -6.186 3.229 -1.431 1.00 0.00 C ATOM 450 CD LYS A 27 -5.897 4.712 -1.641 1.00 0.00 C ATOM 451 CE LYS A 27 -5.447 4.935 -3.085 1.00 0.00 C ATOM 452 NZ LYS A 27 -6.568 5.537 -3.871 1.00 0.00 N ATOM 0 H LYS A 27 -7.636 0.631 -0.447 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.086 2.973 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.976 3.938 0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.505 2.251 0.456 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.250 2.674 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.740 2.836 -2.283 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.789 5.302 -1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.123 5.046 -0.950 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.578 5.593 -3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.143 3.989 -3.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.261 5.688 -4.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.385 4.894 -3.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.838 6.448 -3.448 1.00 0.00 H new ATOM 466 N LEU A 28 -9.268 2.510 -2.721 1.00 0.00 N ATOM 467 CA LEU A 28 -9.876 3.069 -3.975 1.00 0.00 C ATOM 468 C LEU A 28 -11.355 3.397 -3.696 1.00 0.00 C ATOM 469 O LEU A 28 -11.826 4.468 -4.040 1.00 0.00 O ATOM 470 CB LEU A 28 -9.759 2.046 -5.121 1.00 0.00 C ATOM 471 CG LEU A 28 -8.980 2.663 -6.292 1.00 0.00 C ATOM 472 CD1 LEU A 28 -7.472 2.572 -6.022 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.314 1.908 -7.585 1.00 0.00 C ATOM 0 H LEU A 28 -9.044 1.516 -2.766 1.00 0.00 H new ATOM 0 HA LEU A 28 -9.349 3.975 -4.275 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.252 1.148 -4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.752 1.743 -5.453 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.263 3.710 -6.397 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.926 3.011 -6.857 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.233 3.113 -5.107 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.185 1.526 -5.911 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.761 2.346 -8.416 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.035 0.860 -7.477 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.383 1.981 -7.783 1.00 0.00 H new ATOM 485 N GLN A 29 -12.070 2.493 -3.034 1.00 0.00 N ATOM 486 CA GLN A 29 -13.508 2.747 -2.678 1.00 0.00 C ATOM 487 C GLN A 29 -13.639 3.137 -1.178 1.00 0.00 C ATOM 488 O GLN A 29 -14.709 3.019 -0.601 1.00 0.00 O ATOM 489 CB GLN A 29 -14.338 1.482 -2.980 1.00 0.00 C ATOM 490 CG GLN A 29 -15.299 1.755 -4.149 1.00 0.00 C ATOM 491 CD GLN A 29 -16.748 1.829 -3.641 1.00 0.00 C ATOM 492 OE1 GLN A 29 -17.536 0.945 -3.904 1.00 0.00 O ATOM 493 NE2 GLN A 29 -17.141 2.849 -2.925 1.00 0.00 N ATOM 0 H GLN A 29 -11.709 1.589 -2.728 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.884 3.577 -3.276 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.676 0.652 -3.228 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -14.902 1.186 -2.095 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -15.030 2.691 -4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.208 0.966 -4.896 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.485 3.597 -2.699 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -18.104 2.898 -2.592 1.00 0.00 H new ATOM 502 N ASP A 30 -12.562 3.619 -0.556 1.00 0.00 N ATOM 503 CA ASP A 30 -12.609 4.042 0.893 1.00 0.00 C ATOM 504 C ASP A 30 -11.744 5.313 1.139 1.00 0.00 C ATOM 505 O ASP A 30 -11.390 5.616 2.269 1.00 0.00 O ATOM 506 CB ASP A 30 -12.120 2.886 1.779 1.00 0.00 C ATOM 507 CG ASP A 30 -13.227 1.833 1.910 1.00 0.00 C ATOM 508 OD1 ASP A 30 -14.085 2.008 2.758 1.00 0.00 O ATOM 509 OD2 ASP A 30 -13.195 0.867 1.167 1.00 0.00 O ATOM 0 H ASP A 30 -11.651 3.735 -1.000 1.00 0.00 H new ATOM 0 HA ASP A 30 -13.640 4.288 1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.226 2.436 1.347 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.843 3.262 2.764 1.00 0.00 H new ATOM 514 N VAL A 31 -11.434 6.069 0.095 1.00 0.00 N ATOM 515 CA VAL A 31 -10.624 7.337 0.236 1.00 0.00 C ATOM 516 C VAL A 31 -11.256 8.409 -0.657 1.00 0.00 C ATOM 517 O VAL A 31 -11.656 9.462 -0.193 1.00 0.00 O ATOM 518 CB VAL A 31 -9.146 7.091 -0.163 1.00 0.00 C ATOM 519 CG1 VAL A 31 -8.352 8.406 -0.112 1.00 0.00 C ATOM 520 CG2 VAL A 31 -8.503 6.092 0.808 1.00 0.00 C ATOM 0 H VAL A 31 -11.714 5.855 -0.862 1.00 0.00 H new ATOM 0 HA VAL A 31 -10.629 7.668 1.274 1.00 0.00 H new ATOM 0 HB VAL A 31 -9.127 6.692 -1.177 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -7.316 8.217 -0.395 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -8.792 9.124 -0.804 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -8.384 8.811 0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -7.465 5.924 0.522 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -8.540 6.494 1.821 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -9.047 5.148 0.772 1.00 0.00 H new ATOM 530 N HIS A 32 -11.365 8.111 -1.925 1.00 0.00 N ATOM 531 CA HIS A 32 -12.001 9.056 -2.908 1.00 0.00 C ATOM 532 C HIS A 32 -13.527 8.956 -2.732 1.00 0.00 C ATOM 533 O HIS A 32 -14.185 9.941 -2.446 1.00 0.00 O ATOM 534 CB HIS A 32 -11.612 8.678 -4.355 1.00 0.00 C ATOM 535 CG HIS A 32 -10.108 8.665 -4.524 1.00 0.00 C ATOM 536 ND1 HIS A 32 -9.480 7.829 -5.433 1.00 0.00 N ATOM 537 CD2 HIS A 32 -9.099 9.374 -3.912 1.00 0.00 C ATOM 538 CE1 HIS A 32 -8.156 8.052 -5.345 1.00 0.00 C ATOM 539 NE2 HIS A 32 -7.870 8.984 -4.433 1.00 0.00 N ATOM 0 H HIS A 32 -11.035 7.237 -2.334 1.00 0.00 H new ATOM 0 HA HIS A 32 -11.657 10.074 -2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.018 7.697 -4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -12.054 9.389 -5.052 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -9.240 10.120 -3.144 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -7.415 7.539 -5.940 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -6.948 9.335 -4.174 1.00 0.00 H new ATOM 547 N ASN A 33 -14.074 7.756 -2.862 1.00 0.00 N ATOM 548 CA ASN A 33 -15.543 7.537 -2.666 1.00 0.00 C ATOM 549 C ASN A 33 -15.721 6.415 -1.617 1.00 0.00 C ATOM 550 O ASN A 33 -15.965 5.266 -1.943 1.00 0.00 O ATOM 551 CB ASN A 33 -16.233 7.203 -4.019 1.00 0.00 C ATOM 552 CG ASN A 33 -15.665 5.927 -4.679 1.00 0.00 C ATOM 553 OD1 ASN A 33 -14.469 5.776 -4.831 1.00 0.00 O ATOM 554 ND2 ASN A 33 -16.488 4.999 -5.088 1.00 0.00 N ATOM 0 H ASN A 33 -13.550 6.914 -3.099 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.024 8.443 -2.298 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -17.303 7.077 -3.855 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.112 8.045 -4.701 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -16.125 4.155 -5.531 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.493 5.118 -4.964 1.00 0.00 H new ATOM 561 N PHE A 34 -15.571 6.764 -0.346 1.00 0.00 N ATOM 562 CA PHE A 34 -15.700 5.753 0.770 1.00 0.00 C ATOM 563 C PHE A 34 -17.157 5.305 0.883 1.00 0.00 C ATOM 564 O PHE A 34 -17.997 5.986 1.452 1.00 0.00 O ATOM 565 CB PHE A 34 -15.183 6.262 2.156 1.00 0.00 C ATOM 566 CG PHE A 34 -15.132 7.777 2.259 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.283 8.502 2.589 1.00 0.00 C ATOM 568 CD2 PHE A 34 -13.925 8.449 2.022 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.228 9.897 2.680 1.00 0.00 C ATOM 570 CE2 PHE A 34 -13.872 9.843 2.114 1.00 0.00 C ATOM 571 CZ PHE A 34 -15.022 10.567 2.443 1.00 0.00 C ATOM 0 H PHE A 34 -15.363 7.713 -0.035 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.057 4.914 0.505 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.830 5.873 2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -14.186 5.859 2.335 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -17.213 7.985 2.773 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -13.036 7.890 1.768 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -17.116 10.457 2.933 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.942 10.361 1.931 1.00 0.00 H new ATOM 0 HZ PHE A 34 -14.980 11.644 2.514 1.00 0.00 H new ATOM 581 N VAL A 35 -17.446 4.157 0.297 1.00 0.00 N ATOM 582 CA VAL A 35 -18.842 3.578 0.283 1.00 0.00 C ATOM 583 C VAL A 35 -19.800 4.553 -0.462 1.00 0.00 C ATOM 584 O VAL A 35 -20.967 4.682 -0.121 1.00 0.00 O ATOM 585 CB VAL A 35 -19.335 3.296 1.733 1.00 0.00 C ATOM 586 CG1 VAL A 35 -20.539 2.344 1.698 1.00 0.00 C ATOM 587 CG2 VAL A 35 -18.217 2.637 2.561 1.00 0.00 C ATOM 0 H VAL A 35 -16.755 3.582 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 35 -18.832 2.626 -0.248 1.00 0.00 H new ATOM 0 HB VAL A 35 -19.618 4.245 2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -20.879 2.150 2.715 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -21.347 2.800 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -20.247 1.405 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -18.577 2.446 3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -17.926 1.695 2.096 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -17.355 3.302 2.603 1.00 0.00 H new ATOM 597 N ALA A 36 -19.299 5.230 -1.490 1.00 0.00 N ATOM 598 CA ALA A 36 -20.138 6.185 -2.280 1.00 0.00 C ATOM 599 C ALA A 36 -20.134 5.727 -3.752 1.00 0.00 C ATOM 600 O ALA A 36 -19.472 6.306 -4.604 1.00 0.00 O ATOM 601 CB ALA A 36 -19.564 7.605 -2.132 1.00 0.00 C ATOM 0 H ALA A 36 -18.333 5.152 -1.809 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.166 6.199 -1.917 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.172 8.305 -2.706 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.573 7.893 -1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.540 7.624 -2.504 1.00 0.00 H new ATOM 607 N LEU A 37 -20.862 4.662 -4.039 1.00 0.00 N ATOM 608 CA LEU A 37 -20.924 4.107 -5.433 1.00 0.00 C ATOM 609 C LEU A 37 -22.315 3.485 -5.690 1.00 0.00 C ATOM 610 O LEU A 37 -22.924 3.849 -6.681 1.00 0.00 O ATOM 611 CB LEU A 37 -19.823 3.040 -5.597 1.00 0.00 C ATOM 612 CG LEU A 37 -19.523 2.814 -7.087 1.00 0.00 C ATOM 613 CD1 LEU A 37 -18.029 2.536 -7.274 1.00 0.00 C ATOM 614 CD2 LEU A 37 -20.329 1.614 -7.600 1.00 0.00 C ATOM 615 OXT LEU A 37 -22.747 2.658 -4.895 1.00 0.00 O ATOM 0 H LEU A 37 -21.421 4.151 -3.355 1.00 0.00 H new ATOM 0 HA LEU A 37 -20.764 4.907 -6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -18.918 3.358 -5.080 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -20.141 2.105 -5.136 1.00 0.00 H new ATOM 0 HG LEU A 37 -19.802 3.706 -7.648 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -17.818 2.376 -8.331 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.452 3.388 -6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -17.751 1.646 -6.710 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -20.114 1.456 -8.657 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -20.053 0.723 -7.037 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -21.394 1.809 -7.471 1.00 0.00 H new TER 627 LEU A 37