USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 10 ASN : amide:sc= 0.354 K(o=0.7,f=-1.3) USER MOD Set 1.2: A 13 LYS NZ :NH3+ -143:sc= 0.344 (180deg=-0.0373) USER MOD Single : A 1 SER N :NH3+ 148:sc= 0.0135 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00585 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc=-0.000842 X(o=-0.00084,f=-0.00084) USER MOD Single : A 8 MET CE :methyl -111:sc= 0 (180deg=-0.0729) USER MOD Single : A 9 HIS : no HD1:sc= -0.0625 X(o=-0.063,f=-0.16) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 16 ASN : amide:sc= -0.0243 X(o=-0.024,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 172:sc=-0.00447 (180deg=-0.0552) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= 0.0306 (180deg=-0.0984) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.159) USER MOD Single : A 29 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.34) USER MOD Single : A 32 HIS : no HD1:sc=-0.00971 X(o=-0.0097,f=-0.0055) USER MOD Single : A 33 ASN : amide:sc= -0.328 K(o=-0.33,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.812 -18.569 14.874 1.00 0.00 N ATOM 2 CA SER A 1 -2.477 -17.133 14.599 1.00 0.00 C ATOM 3 C SER A 1 -3.349 -16.218 15.479 1.00 0.00 C ATOM 4 O SER A 1 -4.544 -16.094 15.260 1.00 0.00 O ATOM 5 CB SER A 1 -2.725 -16.812 13.114 1.00 0.00 C ATOM 6 OG SER A 1 -1.962 -17.700 12.305 1.00 0.00 O ATOM 0 H1 SER A 1 -2.685 -19.128 14.006 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.184 -18.936 15.617 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.800 -18.641 15.190 1.00 0.00 H new ATOM 0 HA SER A 1 -1.426 -16.962 14.831 1.00 0.00 H new ATOM 0 HB2 SER A 1 -3.785 -16.911 12.881 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.447 -15.780 12.902 1.00 0.00 H new ATOM 0 HG SER A 1 -2.120 -17.498 11.359 1.00 0.00 H new ATOM 14 N VAL A 2 -2.754 -15.577 16.474 1.00 0.00 N ATOM 15 CA VAL A 2 -3.536 -14.658 17.379 1.00 0.00 C ATOM 16 C VAL A 2 -3.650 -13.252 16.739 1.00 0.00 C ATOM 17 O VAL A 2 -4.690 -12.623 16.823 1.00 0.00 O ATOM 18 CB VAL A 2 -2.869 -14.595 18.783 1.00 0.00 C ATOM 19 CG1 VAL A 2 -1.544 -13.815 18.750 1.00 0.00 C ATOM 20 CG2 VAL A 2 -3.825 -13.923 19.775 1.00 0.00 C ATOM 0 H VAL A 2 -1.761 -15.653 16.696 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.545 -15.049 17.507 1.00 0.00 H new ATOM 0 HB VAL A 2 -2.654 -15.617 19.095 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.109 -13.794 19.749 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.852 -14.303 18.064 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.730 -12.795 18.414 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.357 -13.879 20.758 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.051 -12.912 19.435 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -4.748 -14.499 19.838 1.00 0.00 H new ATOM 30 N SER A 3 -2.596 -12.772 16.087 1.00 0.00 N ATOM 31 CA SER A 3 -2.638 -11.426 15.426 1.00 0.00 C ATOM 32 C SER A 3 -3.108 -11.595 13.975 1.00 0.00 C ATOM 33 O SER A 3 -4.142 -11.075 13.597 1.00 0.00 O ATOM 34 CB SER A 3 -1.241 -10.782 15.469 1.00 0.00 C ATOM 35 OG SER A 3 -1.309 -9.457 14.950 1.00 0.00 O ATOM 0 H SER A 3 -1.709 -13.266 15.990 1.00 0.00 H new ATOM 0 HA SER A 3 -3.334 -10.774 15.954 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.870 -10.763 16.494 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.538 -11.376 14.886 1.00 0.00 H new ATOM 0 HG SER A 3 -0.419 -9.048 14.980 1.00 0.00 H new ATOM 41 N GLU A 4 -2.345 -12.323 13.181 1.00 0.00 N ATOM 42 CA GLU A 4 -2.680 -12.568 11.733 1.00 0.00 C ATOM 43 C GLU A 4 -1.517 -13.359 11.107 1.00 0.00 C ATOM 44 O GLU A 4 -1.730 -14.380 10.484 1.00 0.00 O ATOM 45 CB GLU A 4 -2.853 -11.216 10.994 1.00 0.00 C ATOM 46 CG GLU A 4 -3.064 -11.432 9.481 1.00 0.00 C ATOM 47 CD GLU A 4 -2.209 -10.437 8.680 1.00 0.00 C ATOM 48 OE1 GLU A 4 -0.992 -10.495 8.792 1.00 0.00 O ATOM 49 OE2 GLU A 4 -2.783 -9.641 7.959 1.00 0.00 O ATOM 0 H GLU A 4 -1.480 -12.769 13.487 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.611 -13.128 11.649 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.705 -10.677 11.410 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.973 -10.594 11.156 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.796 -12.453 9.211 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.117 -11.302 9.231 1.00 0.00 H new ATOM 56 N ILE A 5 -0.290 -12.868 11.299 1.00 0.00 N ATOM 57 CA ILE A 5 0.974 -13.521 10.757 1.00 0.00 C ATOM 58 C ILE A 5 0.832 -13.976 9.262 1.00 0.00 C ATOM 59 O ILE A 5 1.457 -14.933 8.829 1.00 0.00 O ATOM 60 CB ILE A 5 1.403 -14.683 11.705 1.00 0.00 C ATOM 61 CG1 ILE A 5 2.872 -15.054 11.436 1.00 0.00 C ATOM 62 CG2 ILE A 5 0.517 -15.929 11.531 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.521 -15.575 12.723 1.00 0.00 C ATOM 0 H ILE A 5 -0.111 -12.014 11.827 1.00 0.00 H new ATOM 0 HA ILE A 5 1.769 -12.775 10.743 1.00 0.00 H new ATOM 0 HB ILE A 5 1.284 -14.333 12.730 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.928 -15.814 10.657 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.416 -14.183 11.071 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.853 -16.712 12.211 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.519 -15.673 11.755 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.588 -16.286 10.503 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.561 -15.836 12.526 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.480 -14.802 13.490 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.984 -16.458 13.069 1.00 0.00 H new ATOM 75 N GLN A 6 0.045 -13.262 8.473 1.00 0.00 N ATOM 76 CA GLN A 6 -0.131 -13.599 7.015 1.00 0.00 C ATOM 77 C GLN A 6 0.693 -12.612 6.170 1.00 0.00 C ATOM 78 O GLN A 6 1.402 -13.016 5.261 1.00 0.00 O ATOM 79 CB GLN A 6 -1.622 -13.503 6.637 1.00 0.00 C ATOM 80 CG GLN A 6 -2.197 -14.909 6.401 1.00 0.00 C ATOM 81 CD GLN A 6 -2.438 -15.615 7.744 1.00 0.00 C ATOM 82 OE1 GLN A 6 -3.503 -15.506 8.316 1.00 0.00 O ATOM 83 NE2 GLN A 6 -1.489 -16.341 8.276 1.00 0.00 N ATOM 0 H GLN A 6 -0.488 -12.450 8.785 1.00 0.00 H new ATOM 0 HA GLN A 6 0.214 -14.615 6.825 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.176 -13.004 7.432 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.739 -12.898 5.738 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.132 -14.839 5.846 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.508 -15.494 5.792 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.592 -16.436 7.800 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.646 -16.812 9.167 1.00 0.00 H new ATOM 92 N LEU A 7 0.620 -11.324 6.489 1.00 0.00 N ATOM 93 CA LEU A 7 1.408 -10.279 5.749 1.00 0.00 C ATOM 94 C LEU A 7 2.923 -10.521 5.933 1.00 0.00 C ATOM 95 O LEU A 7 3.703 -10.213 5.049 1.00 0.00 O ATOM 96 CB LEU A 7 1.035 -8.882 6.275 1.00 0.00 C ATOM 97 CG LEU A 7 -0.385 -8.510 5.819 1.00 0.00 C ATOM 98 CD1 LEU A 7 -0.848 -7.255 6.563 1.00 0.00 C ATOM 99 CD2 LEU A 7 -0.395 -8.242 4.309 1.00 0.00 C ATOM 0 H LEU A 7 0.038 -10.957 7.242 1.00 0.00 H new ATOM 0 HA LEU A 7 1.170 -10.342 4.687 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.092 -8.867 7.363 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.749 -8.144 5.908 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.060 -9.337 6.041 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.855 -6.991 6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.850 -7.448 7.636 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.169 -6.431 6.344 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.404 -7.979 3.993 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.283 -7.419 4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.070 -9.137 3.778 1.00 0.00 H new ATOM 111 N MET A 8 3.338 -11.096 7.066 1.00 0.00 N ATOM 112 CA MET A 8 4.797 -11.400 7.307 1.00 0.00 C ATOM 113 C MET A 8 5.323 -12.325 6.187 1.00 0.00 C ATOM 114 O MET A 8 6.400 -12.106 5.660 1.00 0.00 O ATOM 115 CB MET A 8 4.967 -12.103 8.667 1.00 0.00 C ATOM 116 CG MET A 8 4.975 -11.066 9.798 1.00 0.00 C ATOM 117 SD MET A 8 6.610 -10.292 9.906 1.00 0.00 S ATOM 118 CE MET A 8 7.418 -11.577 10.894 1.00 0.00 C ATOM 0 H MET A 8 2.718 -11.365 7.830 1.00 0.00 H new ATOM 0 HA MET A 8 5.360 -10.467 7.309 1.00 0.00 H new ATOM 0 HB2 MET A 8 4.156 -12.815 8.821 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.897 -12.672 8.678 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.214 -10.307 9.614 1.00 0.00 H new ATOM 0 HG3 MET A 8 4.725 -11.545 10.745 1.00 0.00 H new ATOM 0 HE1 MET A 8 7.627 -11.191 11.892 1.00 0.00 H new ATOM 0 HE2 MET A 8 6.762 -12.444 10.970 1.00 0.00 H new ATOM 0 HE3 MET A 8 8.352 -11.870 10.415 1.00 0.00 H new ATOM 128 N HIS A 9 4.548 -13.335 5.807 1.00 0.00 N ATOM 129 CA HIS A 9 4.963 -14.263 4.703 1.00 0.00 C ATOM 130 C HIS A 9 4.760 -13.557 3.345 1.00 0.00 C ATOM 131 O HIS A 9 5.656 -13.542 2.518 1.00 0.00 O ATOM 132 CB HIS A 9 4.115 -15.548 4.759 1.00 0.00 C ATOM 133 CG HIS A 9 4.853 -16.683 4.095 1.00 0.00 C ATOM 134 ND1 HIS A 9 6.093 -17.124 4.538 1.00 0.00 N ATOM 135 CD2 HIS A 9 4.539 -17.473 3.018 1.00 0.00 C ATOM 136 CE1 HIS A 9 6.472 -18.134 3.735 1.00 0.00 C ATOM 137 NE2 HIS A 9 5.563 -18.389 2.792 1.00 0.00 N ATOM 0 H HIS A 9 3.642 -13.549 6.223 1.00 0.00 H new ATOM 0 HA HIS A 9 6.014 -14.528 4.821 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.895 -15.803 5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.159 -15.385 4.261 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.634 -17.396 2.434 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.401 -18.674 3.841 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.608 -19.101 2.063 1.00 0.00 H new ATOM 145 N ASN A 10 3.591 -12.968 3.125 1.00 0.00 N ATOM 146 CA ASN A 10 3.311 -12.245 1.840 1.00 0.00 C ATOM 147 C ASN A 10 2.649 -10.894 2.161 1.00 0.00 C ATOM 148 O ASN A 10 1.463 -10.827 2.452 1.00 0.00 O ATOM 149 CB ASN A 10 2.383 -13.096 0.954 1.00 0.00 C ATOM 150 CG ASN A 10 3.221 -14.008 0.051 1.00 0.00 C ATOM 151 OD1 ASN A 10 3.453 -13.691 -1.098 1.00 0.00 O ATOM 152 ND2 ASN A 10 3.685 -15.135 0.520 1.00 0.00 N ATOM 0 H ASN A 10 2.819 -12.962 3.792 1.00 0.00 H new ATOM 0 HA ASN A 10 4.243 -12.073 1.301 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.720 -13.696 1.577 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.751 -12.449 0.346 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.241 -15.746 -0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.492 -15.404 1.485 1.00 0.00 H new ATOM 159 N LEU A 11 3.420 -9.819 2.112 1.00 0.00 N ATOM 160 CA LEU A 11 2.874 -8.448 2.410 1.00 0.00 C ATOM 161 C LEU A 11 2.152 -7.917 1.151 1.00 0.00 C ATOM 162 O LEU A 11 2.689 -7.118 0.395 1.00 0.00 O ATOM 163 CB LEU A 11 4.041 -7.523 2.814 1.00 0.00 C ATOM 164 CG LEU A 11 3.521 -6.342 3.647 1.00 0.00 C ATOM 165 CD1 LEU A 11 3.599 -6.684 5.140 1.00 0.00 C ATOM 166 CD2 LEU A 11 4.380 -5.106 3.367 1.00 0.00 C ATOM 0 H LEU A 11 4.412 -9.838 1.876 1.00 0.00 H new ATOM 0 HA LEU A 11 2.160 -8.484 3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.778 -8.085 3.388 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.546 -7.153 1.922 1.00 0.00 H new ATOM 0 HG LEU A 11 2.485 -6.141 3.376 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.229 -5.843 5.726 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.989 -7.564 5.344 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.634 -6.889 5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.013 -4.266 3.957 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.415 -5.314 3.637 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.324 -4.857 2.307 1.00 0.00 H new ATOM 178 N GLY A 12 0.939 -8.395 0.911 1.00 0.00 N ATOM 179 CA GLY A 12 0.163 -7.977 -0.308 1.00 0.00 C ATOM 180 C GLY A 12 0.825 -8.582 -1.558 1.00 0.00 C ATOM 181 O GLY A 12 1.006 -7.895 -2.545 1.00 0.00 O ATOM 0 H GLY A 12 0.456 -9.060 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.871 -8.314 -0.230 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.139 -6.890 -0.384 1.00 0.00 H new ATOM 185 N LYS A 13 1.203 -9.865 -1.495 1.00 0.00 N ATOM 186 CA LYS A 13 1.888 -10.580 -2.636 1.00 0.00 C ATOM 187 C LYS A 13 3.305 -9.989 -2.851 1.00 0.00 C ATOM 188 O LYS A 13 4.278 -10.561 -2.389 1.00 0.00 O ATOM 189 CB LYS A 13 1.029 -10.509 -3.925 1.00 0.00 C ATOM 190 CG LYS A 13 1.654 -11.372 -5.038 1.00 0.00 C ATOM 191 CD LYS A 13 1.085 -12.800 -4.990 1.00 0.00 C ATOM 192 CE LYS A 13 1.946 -13.684 -4.073 1.00 0.00 C ATOM 193 NZ LYS A 13 1.130 -14.163 -2.915 1.00 0.00 N ATOM 0 H LYS A 13 1.056 -10.451 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 13 1.997 -11.635 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.017 -10.854 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.950 -9.475 -4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.451 -10.925 -6.011 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.737 -11.401 -4.920 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.058 -12.778 -4.626 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.058 -13.223 -5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.333 -14.535 -4.633 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.807 -13.120 -3.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.721 -14.186 -2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.328 -13.518 -2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.772 -15.119 -3.114 1.00 0.00 H new ATOM 207 N HIS A 14 3.424 -8.855 -3.531 1.00 0.00 N ATOM 208 CA HIS A 14 4.764 -8.217 -3.770 1.00 0.00 C ATOM 209 C HIS A 14 4.550 -6.754 -4.209 1.00 0.00 C ATOM 210 O HIS A 14 4.221 -6.484 -5.356 1.00 0.00 O ATOM 211 CB HIS A 14 5.524 -8.997 -4.860 1.00 0.00 C ATOM 212 CG HIS A 14 6.961 -8.547 -4.900 1.00 0.00 C ATOM 213 ND1 HIS A 14 7.376 -7.473 -5.669 1.00 0.00 N ATOM 214 CD2 HIS A 14 8.084 -9.010 -4.261 1.00 0.00 C ATOM 215 CE1 HIS A 14 8.699 -7.326 -5.477 1.00 0.00 C ATOM 216 NE2 HIS A 14 9.181 -8.236 -4.628 1.00 0.00 N ATOM 0 H HIS A 14 2.637 -8.345 -3.932 1.00 0.00 H new ATOM 0 HA HIS A 14 5.354 -8.237 -2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.474 -10.067 -4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 14 5.055 -8.834 -5.830 1.00 0.00 H new ATOM 0 HD2 HIS A 14 8.112 -9.846 -3.578 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.299 -6.564 -5.952 1.00 0.00 H new ATOM 0 HE2 HIS A 14 10.146 -8.342 -4.315 1.00 0.00 H new ATOM 224 N LEU A 15 4.719 -5.815 -3.294 1.00 0.00 N ATOM 225 CA LEU A 15 4.516 -4.368 -3.616 1.00 0.00 C ATOM 226 C LEU A 15 5.693 -3.545 -3.027 1.00 0.00 C ATOM 227 O LEU A 15 6.765 -4.084 -2.792 1.00 0.00 O ATOM 228 CB LEU A 15 3.163 -3.923 -3.020 1.00 0.00 C ATOM 229 CG LEU A 15 2.013 -4.774 -3.587 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.790 -4.634 -2.685 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.663 -4.303 -5.006 1.00 0.00 C ATOM 0 H LEU A 15 4.992 -6.000 -2.329 1.00 0.00 H new ATOM 0 HA LEU A 15 4.497 -4.205 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.190 -4.016 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.989 -2.871 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 15 2.323 -5.818 -3.626 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.027 -5.236 -3.084 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.037 -4.978 -1.681 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.485 -3.588 -2.646 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.848 -4.910 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.355 -3.258 -4.977 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.537 -4.406 -5.649 1.00 0.00 H new ATOM 243 N ASN A 16 5.506 -2.251 -2.792 1.00 0.00 N ATOM 244 CA ASN A 16 6.609 -1.387 -2.229 1.00 0.00 C ATOM 245 C ASN A 16 6.096 0.048 -1.938 1.00 0.00 C ATOM 246 O ASN A 16 5.770 0.786 -2.848 1.00 0.00 O ATOM 247 CB ASN A 16 7.780 -1.321 -3.239 1.00 0.00 C ATOM 248 CG ASN A 16 8.863 -0.347 -2.747 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.710 -0.713 -1.957 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.868 0.887 -3.179 1.00 0.00 N ATOM 0 H ASN A 16 4.630 -1.759 -2.969 1.00 0.00 H new ATOM 0 HA ASN A 16 6.949 -1.829 -1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.209 -2.314 -3.372 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.410 -1.001 -4.213 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.582 1.539 -2.853 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.158 1.198 -3.842 1.00 0.00 H new ATOM 257 N SER A 17 6.080 0.435 -0.666 1.00 0.00 N ATOM 258 CA SER A 17 5.651 1.825 -0.225 1.00 0.00 C ATOM 259 C SER A 17 4.333 2.286 -0.917 1.00 0.00 C ATOM 260 O SER A 17 3.270 1.832 -0.533 1.00 0.00 O ATOM 261 CB SER A 17 6.805 2.813 -0.482 1.00 0.00 C ATOM 262 OG SER A 17 7.918 2.465 0.335 1.00 0.00 O ATOM 0 H SER A 17 6.354 -0.173 0.106 1.00 0.00 H new ATOM 0 HA SER A 17 5.431 1.798 0.842 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.091 2.790 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.483 3.831 -0.262 1.00 0.00 H new ATOM 0 HG SER A 17 8.653 3.092 0.171 1.00 0.00 H new ATOM 268 N MET A 18 4.391 3.165 -1.930 1.00 0.00 N ATOM 269 CA MET A 18 3.139 3.637 -2.642 1.00 0.00 C ATOM 270 C MET A 18 2.448 2.457 -3.348 1.00 0.00 C ATOM 271 O MET A 18 1.229 2.378 -3.384 1.00 0.00 O ATOM 272 CB MET A 18 3.502 4.709 -3.678 1.00 0.00 C ATOM 273 CG MET A 18 3.585 6.077 -2.992 1.00 0.00 C ATOM 274 SD MET A 18 3.784 7.368 -4.245 1.00 0.00 S ATOM 275 CE MET A 18 2.032 7.565 -4.653 1.00 0.00 C ATOM 0 H MET A 18 5.257 3.569 -2.286 1.00 0.00 H new ATOM 0 HA MET A 18 2.457 4.059 -1.904 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.456 4.468 -4.148 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.753 4.732 -4.470 1.00 0.00 H new ATOM 0 HG2 MET A 18 2.683 6.258 -2.408 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.424 6.097 -2.297 1.00 0.00 H new ATOM 0 HE1 MET A 18 1.907 8.422 -5.314 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.671 6.666 -5.152 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.461 7.726 -3.738 1.00 0.00 H new ATOM 285 N GLU A 19 3.224 1.527 -3.874 1.00 0.00 N ATOM 286 CA GLU A 19 2.647 0.318 -4.546 1.00 0.00 C ATOM 287 C GLU A 19 1.940 -0.577 -3.495 1.00 0.00 C ATOM 288 O GLU A 19 1.095 -1.370 -3.849 1.00 0.00 O ATOM 289 CB GLU A 19 3.770 -0.478 -5.239 1.00 0.00 C ATOM 290 CG GLU A 19 4.357 0.331 -6.410 1.00 0.00 C ATOM 291 CD GLU A 19 5.630 1.069 -5.959 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.684 0.454 -5.962 1.00 0.00 O ATOM 293 OE2 GLU A 19 5.526 2.235 -5.608 1.00 0.00 O ATOM 0 H GLU A 19 4.243 1.560 -3.863 1.00 0.00 H new ATOM 0 HA GLU A 19 1.920 0.635 -5.294 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.555 -0.712 -4.520 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.379 -1.428 -5.604 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.589 -0.334 -7.242 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.620 1.048 -6.772 1.00 0.00 H new ATOM 300 N ARG A 20 2.272 -0.443 -2.206 1.00 0.00 N ATOM 301 CA ARG A 20 1.612 -1.268 -1.137 1.00 0.00 C ATOM 302 C ARG A 20 0.766 -0.357 -0.186 1.00 0.00 C ATOM 303 O ARG A 20 0.664 -0.584 1.007 1.00 0.00 O ATOM 304 CB ARG A 20 2.708 -2.012 -0.354 1.00 0.00 C ATOM 305 CG ARG A 20 2.106 -3.207 0.396 1.00 0.00 C ATOM 306 CD ARG A 20 2.070 -2.894 1.894 1.00 0.00 C ATOM 307 NE ARG A 20 0.736 -3.260 2.456 1.00 0.00 N ATOM 308 CZ ARG A 20 0.520 -4.467 2.907 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.214 -5.427 2.072 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.617 -4.708 4.192 1.00 0.00 N ATOM 0 H ARG A 20 2.977 0.209 -1.862 1.00 0.00 H new ATOM 0 HA ARG A 20 0.931 -1.990 -1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.484 -2.356 -1.038 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.185 -1.333 0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.100 -3.412 0.031 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.700 -4.103 0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.856 -3.447 2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.266 -1.834 2.058 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.010 -2.565 2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.145 -5.232 1.073 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.045 -6.371 2.420 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.860 -3.955 4.835 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.449 -5.649 4.549 1.00 0.00 H new ATOM 324 N VAL A 21 0.097 0.622 -0.747 1.00 0.00 N ATOM 325 CA VAL A 21 -0.828 1.526 0.041 1.00 0.00 C ATOM 326 C VAL A 21 -2.000 1.916 -0.895 1.00 0.00 C ATOM 327 O VAL A 21 -3.152 1.689 -0.562 1.00 0.00 O ATOM 328 CB VAL A 21 -0.069 2.755 0.602 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.702 3.469 -0.499 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.054 3.734 1.258 1.00 0.00 C ATOM 0 H VAL A 21 0.149 0.844 -1.741 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.224 1.011 0.917 1.00 0.00 H new ATOM 0 HB VAL A 21 0.640 2.399 1.349 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.226 4.328 -0.079 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.425 2.783 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.008 3.808 -1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.508 4.593 1.648 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.780 4.071 0.518 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.575 3.234 2.075 1.00 0.00 H new ATOM 340 N GLU A 22 -1.701 2.404 -2.100 1.00 0.00 N ATOM 341 CA GLU A 22 -2.779 2.700 -3.113 1.00 0.00 C ATOM 342 C GLU A 22 -3.389 1.349 -3.559 1.00 0.00 C ATOM 343 O GLU A 22 -4.545 1.290 -3.945 1.00 0.00 O ATOM 344 CB GLU A 22 -2.167 3.401 -4.342 1.00 0.00 C ATOM 345 CG GLU A 22 -2.131 4.925 -4.138 1.00 0.00 C ATOM 346 CD GLU A 22 -1.057 5.308 -3.106 1.00 0.00 C ATOM 347 OE1 GLU A 22 0.116 5.194 -3.420 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.432 5.712 -2.019 1.00 0.00 O ATOM 0 H GLU A 22 -0.753 2.607 -2.417 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.537 3.349 -2.676 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.157 3.028 -4.514 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.751 3.162 -5.231 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.924 5.420 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.107 5.276 -3.802 1.00 0.00 H new ATOM 355 N TRP A 23 -2.608 0.260 -3.477 1.00 0.00 N ATOM 356 CA TRP A 23 -3.099 -1.108 -3.850 1.00 0.00 C ATOM 357 C TRP A 23 -4.362 -1.462 -3.037 1.00 0.00 C ATOM 358 O TRP A 23 -5.272 -2.063 -3.563 1.00 0.00 O ATOM 359 CB TRP A 23 -1.943 -2.132 -3.627 1.00 0.00 C ATOM 360 CG TRP A 23 -1.935 -2.797 -2.262 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.446 -2.282 -1.127 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.405 -4.112 -1.907 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.581 -3.226 -0.115 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.160 -4.356 -0.550 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.010 -5.091 -2.628 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -2.502 -5.550 0.067 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.375 -6.294 -2.029 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.118 -6.529 -0.679 1.00 0.00 C ATOM 0 H TRP A 23 -1.639 0.283 -3.160 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.385 -1.138 -4.901 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.009 -2.906 -4.392 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.991 -1.621 -3.772 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -1.018 -1.297 -1.016 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.275 -3.077 0.847 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.210 -4.935 -3.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -2.289 -5.709 1.114 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.864 -7.056 -2.618 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.399 -7.468 -0.224 1.00 0.00 H new ATOM 379 N LEU A 24 -4.415 -1.068 -1.770 1.00 0.00 N ATOM 380 CA LEU A 24 -5.614 -1.356 -0.907 1.00 0.00 C ATOM 381 C LEU A 24 -6.761 -0.384 -1.239 1.00 0.00 C ATOM 382 O LEU A 24 -7.919 -0.734 -1.100 1.00 0.00 O ATOM 383 CB LEU A 24 -5.228 -1.216 0.576 1.00 0.00 C ATOM 384 CG LEU A 24 -4.162 -2.259 0.883 1.00 0.00 C ATOM 385 CD1 LEU A 24 -3.400 -1.919 2.149 1.00 0.00 C ATOM 386 CD2 LEU A 24 -4.782 -3.646 1.018 1.00 0.00 C ATOM 0 H LEU A 24 -3.669 -0.555 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.951 -2.374 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.851 -0.214 0.779 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.100 -1.363 1.213 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.462 -2.259 0.047 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.647 -2.685 2.337 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.912 -0.952 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.092 -1.876 2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.001 -4.374 1.237 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.511 -3.641 1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.278 -3.915 0.085 1.00 0.00 H new ATOM 398 N ARG A 25 -6.442 0.830 -1.678 1.00 0.00 N ATOM 399 CA ARG A 25 -7.497 1.841 -2.037 1.00 0.00 C ATOM 400 C ARG A 25 -8.412 1.282 -3.154 1.00 0.00 C ATOM 401 O ARG A 25 -9.624 1.395 -3.064 1.00 0.00 O ATOM 402 CB ARG A 25 -6.815 3.140 -2.501 1.00 0.00 C ATOM 403 CG ARG A 25 -7.666 4.341 -2.092 1.00 0.00 C ATOM 404 CD ARG A 25 -7.064 5.635 -2.650 1.00 0.00 C ATOM 405 NE ARG A 25 -6.175 6.262 -1.619 1.00 0.00 N ATOM 406 CZ ARG A 25 -4.872 6.204 -1.741 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.249 7.070 -2.504 1.00 0.00 N ATOM 408 NH2 ARG A 25 -4.194 5.285 -1.101 1.00 0.00 N ATOM 0 H ARG A 25 -5.484 1.158 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.114 2.051 -1.163 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.821 3.219 -2.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.683 3.127 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.684 4.217 -2.462 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.726 4.399 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.495 5.422 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.859 6.327 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.588 6.737 -0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.779 7.786 -3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.235 7.027 -2.601 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.680 4.613 -0.507 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.179 5.240 -1.197 1.00 0.00 H new ATOM 422 N LYS A 26 -7.845 0.647 -4.176 1.00 0.00 N ATOM 423 CA LYS A 26 -8.687 0.043 -5.269 1.00 0.00 C ATOM 424 C LYS A 26 -9.113 -1.374 -4.844 1.00 0.00 C ATOM 425 O LYS A 26 -10.251 -1.736 -5.015 1.00 0.00 O ATOM 426 CB LYS A 26 -7.904 -0.024 -6.596 1.00 0.00 C ATOM 427 CG LYS A 26 -8.769 0.539 -7.742 1.00 0.00 C ATOM 428 CD LYS A 26 -9.476 -0.600 -8.505 1.00 0.00 C ATOM 429 CE LYS A 26 -10.944 -0.713 -8.054 1.00 0.00 C ATOM 430 NZ LYS A 26 -11.762 -1.371 -9.121 1.00 0.00 N ATOM 0 H LYS A 26 -6.839 0.525 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.565 0.669 -5.426 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.979 0.547 -6.512 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.624 -1.055 -6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.511 1.228 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.144 1.110 -8.429 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.431 -0.411 -9.578 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.959 -1.543 -8.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.005 -1.289 -7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.343 0.278 -7.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.772 -1.204 -8.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.508 -0.973 -10.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.575 -2.394 -9.120 1.00 0.00 H new ATOM 444 N LYS A 27 -8.199 -2.159 -4.279 1.00 0.00 N ATOM 445 CA LYS A 27 -8.511 -3.567 -3.809 1.00 0.00 C ATOM 446 C LYS A 27 -9.755 -3.569 -2.881 1.00 0.00 C ATOM 447 O LYS A 27 -10.620 -4.418 -3.024 1.00 0.00 O ATOM 448 CB LYS A 27 -7.249 -4.107 -3.089 1.00 0.00 C ATOM 449 CG LYS A 27 -7.538 -5.243 -2.088 1.00 0.00 C ATOM 450 CD LYS A 27 -6.895 -4.873 -0.739 1.00 0.00 C ATOM 451 CE LYS A 27 -6.198 -6.078 -0.094 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.137 -7.239 0.041 1.00 0.00 N ATOM 0 H LYS A 27 -7.232 -1.874 -4.122 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.755 -4.214 -4.651 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.542 -4.466 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.765 -3.286 -2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.613 -5.382 -1.971 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.133 -6.186 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.172 -4.071 -0.888 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.660 -4.491 -0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.339 -6.370 -0.697 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.817 -5.798 0.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.732 -7.938 0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.050 -6.906 0.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.281 -7.679 -0.890 1.00 0.00 H new ATOM 466 N LEU A 28 -9.855 -2.626 -1.955 1.00 0.00 N ATOM 467 CA LEU A 28 -11.050 -2.566 -1.036 1.00 0.00 C ATOM 468 C LEU A 28 -12.302 -2.162 -1.837 1.00 0.00 C ATOM 469 O LEU A 28 -13.355 -2.751 -1.662 1.00 0.00 O ATOM 470 CB LEU A 28 -10.802 -1.545 0.090 1.00 0.00 C ATOM 471 CG LEU A 28 -11.793 -1.782 1.242 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.141 -2.659 2.316 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.193 -0.439 1.863 1.00 0.00 C ATOM 0 H LEU A 28 -9.159 -1.897 -1.799 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.206 -3.550 -0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.779 -1.635 0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.915 -0.532 -0.295 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.678 -2.283 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.847 -2.824 3.130 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.859 -3.618 1.881 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.252 -2.160 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.895 -0.610 2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.305 0.063 2.248 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.664 0.187 1.105 1.00 0.00 H new ATOM 485 N GLN A 29 -12.189 -1.185 -2.725 1.00 0.00 N ATOM 486 CA GLN A 29 -13.370 -0.764 -3.556 1.00 0.00 C ATOM 487 C GLN A 29 -13.342 -1.473 -4.936 1.00 0.00 C ATOM 488 O GLN A 29 -13.860 -0.956 -5.915 1.00 0.00 O ATOM 489 CB GLN A 29 -13.350 0.770 -3.736 1.00 0.00 C ATOM 490 CG GLN A 29 -13.572 1.475 -2.383 1.00 0.00 C ATOM 491 CD GLN A 29 -14.905 1.032 -1.752 1.00 0.00 C ATOM 492 OE1 GLN A 29 -15.960 1.479 -2.155 1.00 0.00 O ATOM 493 NE2 GLN A 29 -14.900 0.161 -0.777 1.00 0.00 N ATOM 0 H GLN A 29 -11.330 -0.666 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.289 -1.053 -3.046 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.396 1.080 -4.162 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -14.126 1.070 -4.441 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.749 1.243 -1.707 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.573 2.556 -2.526 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.016 -0.217 -0.435 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.780 -0.141 -0.358 1.00 0.00 H new ATOM 502 N ASP A 30 -12.767 -2.672 -5.014 1.00 0.00 N ATOM 503 CA ASP A 30 -12.726 -3.426 -6.306 1.00 0.00 C ATOM 504 C ASP A 30 -14.064 -4.145 -6.457 1.00 0.00 C ATOM 505 O ASP A 30 -14.782 -3.904 -7.405 1.00 0.00 O ATOM 506 CB ASP A 30 -11.565 -4.444 -6.305 1.00 0.00 C ATOM 507 CG ASP A 30 -10.570 -4.104 -7.420 1.00 0.00 C ATOM 508 OD1 ASP A 30 -10.918 -4.281 -8.577 1.00 0.00 O ATOM 509 OD2 ASP A 30 -9.478 -3.670 -7.099 1.00 0.00 O ATOM 0 H ASP A 30 -12.327 -3.150 -4.228 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.560 -2.743 -7.140 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.060 -4.431 -5.339 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.954 -5.452 -6.448 1.00 0.00 H new ATOM 514 N VAL A 31 -14.421 -4.979 -5.485 1.00 0.00 N ATOM 515 CA VAL A 31 -15.752 -5.691 -5.519 1.00 0.00 C ATOM 516 C VAL A 31 -16.879 -4.634 -5.453 1.00 0.00 C ATOM 517 O VAL A 31 -17.906 -4.784 -6.095 1.00 0.00 O ATOM 518 CB VAL A 31 -15.872 -6.667 -4.323 1.00 0.00 C ATOM 519 CG1 VAL A 31 -17.186 -7.454 -4.415 1.00 0.00 C ATOM 520 CG2 VAL A 31 -14.699 -7.661 -4.334 1.00 0.00 C ATOM 0 H VAL A 31 -13.844 -5.194 -4.672 1.00 0.00 H new ATOM 0 HA VAL A 31 -15.835 -6.268 -6.440 1.00 0.00 H new ATOM 0 HB VAL A 31 -15.854 -6.086 -3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -17.261 -8.138 -3.569 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -18.027 -6.761 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -17.205 -8.023 -5.344 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -14.792 -8.343 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -14.713 -8.230 -5.263 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.759 -7.115 -4.257 1.00 0.00 H new ATOM 530 N HIS A 32 -16.668 -3.554 -4.701 1.00 0.00 N ATOM 531 CA HIS A 32 -17.687 -2.448 -4.598 1.00 0.00 C ATOM 532 C HIS A 32 -17.891 -1.808 -5.986 1.00 0.00 C ATOM 533 O HIS A 32 -19.012 -1.553 -6.390 1.00 0.00 O ATOM 534 CB HIS A 32 -17.189 -1.365 -3.621 1.00 0.00 C ATOM 535 CG HIS A 32 -17.224 -1.879 -2.204 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.086 -1.361 -1.252 1.00 0.00 N ATOM 537 CD2 HIS A 32 -16.500 -2.853 -1.560 1.00 0.00 C ATOM 538 CE1 HIS A 32 -17.862 -2.019 -0.100 1.00 0.00 C ATOM 539 NE2 HIS A 32 -16.904 -2.939 -0.233 1.00 0.00 N ATOM 0 H HIS A 32 -15.822 -3.399 -4.153 1.00 0.00 H new ATOM 0 HA HIS A 32 -18.627 -2.864 -4.235 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -16.173 -1.070 -3.882 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -17.812 -0.475 -3.707 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.732 -3.460 -2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -18.393 -1.826 0.821 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -16.546 -3.569 0.485 1.00 0.00 H new ATOM 547 N ASN A 33 -16.807 -1.561 -6.713 1.00 0.00 N ATOM 548 CA ASN A 33 -16.909 -0.947 -8.077 1.00 0.00 C ATOM 549 C ASN A 33 -16.515 -2.002 -9.139 1.00 0.00 C ATOM 550 O ASN A 33 -15.512 -1.869 -9.829 1.00 0.00 O ATOM 551 CB ASN A 33 -15.983 0.284 -8.155 1.00 0.00 C ATOM 552 CG ASN A 33 -16.412 1.328 -7.114 1.00 0.00 C ATOM 553 OD1 ASN A 33 -15.877 1.369 -6.027 1.00 0.00 O ATOM 554 ND2 ASN A 33 -17.364 2.176 -7.401 1.00 0.00 N ATOM 0 H ASN A 33 -15.855 -1.764 -6.409 1.00 0.00 H new ATOM 0 HA ASN A 33 -17.932 -0.622 -8.269 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -14.950 -0.015 -7.978 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -16.023 0.717 -9.155 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.654 2.869 -6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.817 2.145 -8.315 1.00 0.00 H new ATOM 561 N PHE A 34 -17.310 -3.056 -9.266 1.00 0.00 N ATOM 562 CA PHE A 34 -17.018 -4.135 -10.273 1.00 0.00 C ATOM 563 C PHE A 34 -18.299 -4.487 -11.048 1.00 0.00 C ATOM 564 O PHE A 34 -19.339 -4.737 -10.458 1.00 0.00 O ATOM 565 CB PHE A 34 -16.493 -5.398 -9.563 1.00 0.00 C ATOM 566 CG PHE A 34 -15.309 -5.960 -10.328 1.00 0.00 C ATOM 567 CD1 PHE A 34 -15.507 -6.586 -11.568 1.00 0.00 C ATOM 568 CD2 PHE A 34 -14.014 -5.853 -9.801 1.00 0.00 C ATOM 569 CE1 PHE A 34 -14.416 -7.100 -12.275 1.00 0.00 C ATOM 570 CE2 PHE A 34 -12.925 -6.369 -10.509 1.00 0.00 C ATOM 571 CZ PHE A 34 -13.124 -6.993 -11.745 1.00 0.00 C ATOM 0 H PHE A 34 -18.151 -3.210 -8.710 1.00 0.00 H new ATOM 0 HA PHE A 34 -16.260 -3.769 -10.965 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -16.197 -5.157 -8.542 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -17.284 -6.145 -9.497 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -16.503 -6.671 -11.977 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -13.858 -5.371 -8.847 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.569 -7.580 -13.230 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.928 -6.286 -10.101 1.00 0.00 H new ATOM 0 HZ PHE A 34 -12.282 -7.392 -12.290 1.00 0.00 H new ATOM 581 N VAL A 35 -18.217 -4.517 -12.367 1.00 0.00 N ATOM 582 CA VAL A 35 -19.412 -4.861 -13.214 1.00 0.00 C ATOM 583 C VAL A 35 -18.996 -5.913 -14.265 1.00 0.00 C ATOM 584 O VAL A 35 -19.489 -7.028 -14.246 1.00 0.00 O ATOM 585 CB VAL A 35 -19.960 -3.587 -13.902 1.00 0.00 C ATOM 586 CG1 VAL A 35 -21.168 -3.939 -14.784 1.00 0.00 C ATOM 587 CG2 VAL A 35 -20.405 -2.571 -12.839 1.00 0.00 C ATOM 0 H VAL A 35 -17.367 -4.316 -12.893 1.00 0.00 H new ATOM 0 HA VAL A 35 -20.203 -5.274 -12.588 1.00 0.00 H new ATOM 0 HB VAL A 35 -19.169 -3.159 -14.518 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -21.545 -3.035 -15.263 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -20.864 -4.655 -15.548 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -21.953 -4.377 -14.168 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -20.790 -1.677 -13.329 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -21.187 -3.011 -12.220 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -19.554 -2.304 -12.212 1.00 0.00 H new ATOM 597 N ALA A 36 -18.094 -5.562 -15.172 1.00 0.00 N ATOM 598 CA ALA A 36 -17.634 -6.531 -16.228 1.00 0.00 C ATOM 599 C ALA A 36 -16.274 -6.081 -16.801 1.00 0.00 C ATOM 600 O ALA A 36 -15.298 -6.808 -16.709 1.00 0.00 O ATOM 601 CB ALA A 36 -18.679 -6.602 -17.354 1.00 0.00 C ATOM 0 H ALA A 36 -17.659 -4.641 -15.221 1.00 0.00 H new ATOM 0 HA ALA A 36 -17.519 -7.519 -15.781 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -18.344 -7.304 -18.118 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.632 -6.938 -16.945 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.803 -5.614 -17.798 1.00 0.00 H new ATOM 607 N LEU A 37 -16.207 -4.890 -17.382 1.00 0.00 N ATOM 608 CA LEU A 37 -14.918 -4.382 -17.961 1.00 0.00 C ATOM 609 C LEU A 37 -14.149 -3.589 -16.887 1.00 0.00 C ATOM 610 O LEU A 37 -14.578 -2.524 -16.466 1.00 0.00 O ATOM 611 CB LEU A 37 -15.216 -3.477 -19.174 1.00 0.00 C ATOM 612 CG LEU A 37 -14.115 -3.634 -20.235 1.00 0.00 C ATOM 613 CD1 LEU A 37 -14.664 -3.223 -21.604 1.00 0.00 C ATOM 614 CD2 LEU A 37 -12.918 -2.741 -19.882 1.00 0.00 C ATOM 0 H LEU A 37 -16.997 -4.252 -17.476 1.00 0.00 H new ATOM 0 HA LEU A 37 -14.308 -5.224 -18.288 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -16.184 -3.737 -19.602 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -15.278 -2.437 -18.855 1.00 0.00 H new ATOM 0 HG LEU A 37 -13.793 -4.675 -20.264 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -13.884 -3.334 -22.357 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -15.511 -3.859 -21.862 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -14.989 -2.183 -21.569 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -12.142 -2.857 -20.638 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -13.238 -1.700 -19.848 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.523 -3.031 -18.908 1.00 0.00 H new ATOM 626 N GLY A 38 -13.016 -4.111 -16.448 1.00 0.00 N ATOM 627 CA GLY A 38 -12.189 -3.414 -15.405 1.00 0.00 C ATOM 628 C GLY A 38 -10.838 -3.007 -16.011 1.00 0.00 C ATOM 629 O GLY A 38 -9.795 -3.432 -15.540 1.00 0.00 O ATOM 0 H GLY A 38 -12.630 -4.997 -16.773 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.715 -2.533 -15.037 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -12.033 -4.072 -14.550 1.00 0.00 H new ATOM 633 N ALA A 39 -10.859 -2.192 -17.054 1.00 0.00 N ATOM 634 CA ALA A 39 -9.588 -1.740 -17.721 1.00 0.00 C ATOM 635 C ALA A 39 -9.824 -0.407 -18.465 1.00 0.00 C ATOM 636 O ALA A 39 -9.068 0.519 -18.224 1.00 0.00 O ATOM 637 CB ALA A 39 -9.115 -2.815 -18.714 1.00 0.00 C ATOM 638 OXT ALA A 39 -10.756 -0.332 -19.259 1.00 0.00 O ATOM 0 H ALA A 39 -11.712 -1.820 -17.472 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.822 -1.588 -16.961 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.194 -2.485 -19.196 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.932 -3.748 -18.180 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -9.883 -2.975 -19.470 1.00 0.00 H new TER 644 ALA A 39