USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=8 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 Single : A 1 SER N :NH3+ 178:sc= 0.156 (180deg=0.154) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0308 K(o=-0.031,f=-3.3!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -1.81! C(o=-1.8!,f=-2!) USER MOD Single : A 10 ASN : amide:sc= 0.492 K(o=0.49,f=-3.7!) USER MOD Single : A 13 LYS NZ :NH3+ -157:sc= 0.654 (180deg=0.268) USER MOD Single : A 14 HIS : no HD1:sc= -0.909 K(o=-0.91,f=-1.9) USER MOD Single : A 16 ASN : amide:sc= 0.349 X(o=0.35,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.08 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0145) USER MOD Single : A 27 LYS NZ :NH3+ -168:sc= 0.244 (180deg=0.213) USER MOD Single : A 29 GLN : amide:sc= -0.691 K(o=-0.69,f=-5.2!) USER MOD Single : A 32 HIS : no HD1:sc= -0.946 K(o=-0.95,f=-0.21) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 8.879 2.035 18.190 1.00 0.00 N ATOM 2 CA SER A 1 8.169 0.733 17.961 1.00 0.00 C ATOM 3 C SER A 1 9.044 -0.215 17.105 1.00 0.00 C ATOM 4 O SER A 1 10.169 0.116 16.758 1.00 0.00 O ATOM 5 CB SER A 1 6.832 1.009 17.252 1.00 0.00 C ATOM 6 OG SER A 1 5.888 1.479 18.205 1.00 0.00 O ATOM 0 H1 SER A 1 8.266 2.673 18.737 1.00 0.00 H new ATOM 0 H2 SER A 1 9.758 1.863 18.718 1.00 0.00 H new ATOM 0 H3 SER A 1 9.105 2.473 17.274 1.00 0.00 H new ATOM 0 HA SER A 1 7.981 0.249 18.919 1.00 0.00 H new ATOM 0 HB2 SER A 1 6.970 1.749 16.464 1.00 0.00 H new ATOM 0 HB3 SER A 1 6.465 0.100 16.776 1.00 0.00 H new ATOM 0 HG SER A 1 5.034 1.658 17.759 1.00 0.00 H new ATOM 14 N VAL A 2 8.533 -1.390 16.763 1.00 0.00 N ATOM 15 CA VAL A 2 9.323 -2.364 15.924 1.00 0.00 C ATOM 16 C VAL A 2 8.795 -2.350 14.477 1.00 0.00 C ATOM 17 O VAL A 2 7.599 -2.425 14.246 1.00 0.00 O ATOM 18 CB VAL A 2 9.253 -3.801 16.504 1.00 0.00 C ATOM 19 CG1 VAL A 2 10.044 -3.867 17.813 1.00 0.00 C ATOM 20 CG2 VAL A 2 7.799 -4.231 16.771 1.00 0.00 C ATOM 0 H VAL A 2 7.603 -1.713 17.030 1.00 0.00 H new ATOM 0 HA VAL A 2 10.368 -2.053 15.935 1.00 0.00 H new ATOM 0 HB VAL A 2 9.683 -4.480 15.768 1.00 0.00 H new ATOM 0 HG11 VAL A 2 9.993 -4.878 18.218 1.00 0.00 H new ATOM 0 HG12 VAL A 2 11.085 -3.604 17.623 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.618 -3.166 18.531 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.787 -5.243 17.177 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.343 -3.547 17.487 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.236 -4.208 15.838 1.00 0.00 H new ATOM 30 N SER A 3 9.701 -2.247 13.513 1.00 0.00 N ATOM 31 CA SER A 3 9.334 -2.217 12.046 1.00 0.00 C ATOM 32 C SER A 3 8.484 -0.968 11.724 1.00 0.00 C ATOM 33 O SER A 3 7.264 -0.990 11.811 1.00 0.00 O ATOM 34 CB SER A 3 8.576 -3.497 11.644 1.00 0.00 C ATOM 35 OG SER A 3 9.371 -4.638 11.946 1.00 0.00 O ATOM 0 H SER A 3 10.703 -2.181 13.690 1.00 0.00 H new ATOM 0 HA SER A 3 10.257 -2.169 11.468 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.626 -3.552 12.176 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.344 -3.475 10.579 1.00 0.00 H new ATOM 0 HG SER A 3 8.887 -5.451 11.691 1.00 0.00 H new ATOM 41 N GLU A 4 9.135 0.116 11.344 1.00 0.00 N ATOM 42 CA GLU A 4 8.406 1.386 10.997 1.00 0.00 C ATOM 43 C GLU A 4 8.595 1.681 9.487 1.00 0.00 C ATOM 44 O GLU A 4 8.928 2.787 9.085 1.00 0.00 O ATOM 45 CB GLU A 4 8.958 2.538 11.867 1.00 0.00 C ATOM 46 CG GLU A 4 8.026 2.782 13.066 1.00 0.00 C ATOM 47 CD GLU A 4 8.445 1.904 14.252 1.00 0.00 C ATOM 48 OE1 GLU A 4 8.007 0.767 14.309 1.00 0.00 O ATOM 49 OE2 GLU A 4 9.189 2.389 15.090 1.00 0.00 O ATOM 0 H GLU A 4 10.150 0.173 11.259 1.00 0.00 H new ATOM 0 HA GLU A 4 7.339 1.284 11.197 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.960 2.292 12.218 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.043 3.447 11.271 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.059 3.833 13.353 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.996 2.560 12.786 1.00 0.00 H new ATOM 56 N ILE A 5 8.373 0.680 8.650 1.00 0.00 N ATOM 57 CA ILE A 5 8.523 0.848 7.152 1.00 0.00 C ATOM 58 C ILE A 5 7.511 -0.055 6.401 1.00 0.00 C ATOM 59 O ILE A 5 7.736 -0.452 5.268 1.00 0.00 O ATOM 60 CB ILE A 5 9.956 0.480 6.706 1.00 0.00 C ATOM 61 CG1 ILE A 5 10.526 -0.677 7.561 1.00 0.00 C ATOM 62 CG2 ILE A 5 10.866 1.711 6.817 1.00 0.00 C ATOM 63 CD1 ILE A 5 11.801 -1.237 6.919 1.00 0.00 C ATOM 0 H ILE A 5 8.092 -0.256 8.943 1.00 0.00 H new ATOM 0 HA ILE A 5 8.326 1.892 6.910 1.00 0.00 H new ATOM 0 HB ILE A 5 9.918 0.148 5.669 1.00 0.00 H new ATOM 0 HG12 ILE A 5 10.744 -0.321 8.568 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.782 -1.468 7.657 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.875 1.447 6.502 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.482 2.506 6.178 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.887 2.056 7.851 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.190 -2.050 7.532 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.572 -1.612 5.922 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.549 -0.447 6.846 1.00 0.00 H new ATOM 75 N GLN A 6 6.399 -0.367 7.030 1.00 0.00 N ATOM 76 CA GLN A 6 5.347 -1.236 6.403 1.00 0.00 C ATOM 77 C GLN A 6 4.685 -0.501 5.221 1.00 0.00 C ATOM 78 O GLN A 6 4.429 -1.109 4.199 1.00 0.00 O ATOM 79 CB GLN A 6 4.307 -1.603 7.467 1.00 0.00 C ATOM 80 CG GLN A 6 4.703 -2.919 8.157 1.00 0.00 C ATOM 81 CD GLN A 6 5.675 -2.637 9.314 1.00 0.00 C ATOM 82 OE1 GLN A 6 6.834 -2.347 9.091 1.00 0.00 O ATOM 83 NE2 GLN A 6 5.255 -2.714 10.548 1.00 0.00 N ATOM 0 H GLN A 6 6.172 -0.049 7.972 1.00 0.00 H new ATOM 0 HA GLN A 6 5.803 -2.148 6.017 1.00 0.00 H new ATOM 0 HB2 GLN A 6 4.232 -0.804 8.205 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.324 -1.705 7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 6 3.813 -3.423 8.534 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.169 -3.591 7.436 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.283 -2.957 10.742 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.898 -2.531 11.318 1.00 0.00 H new ATOM 92 N LEU A 7 4.450 0.806 5.337 1.00 0.00 N ATOM 93 CA LEU A 7 3.855 1.592 4.192 1.00 0.00 C ATOM 94 C LEU A 7 4.836 1.537 3.001 1.00 0.00 C ATOM 95 O LEU A 7 4.430 1.312 1.873 1.00 0.00 O ATOM 96 CB LEU A 7 3.627 3.059 4.609 1.00 0.00 C ATOM 97 CG LEU A 7 2.122 3.347 4.713 1.00 0.00 C ATOM 98 CD1 LEU A 7 1.611 2.939 6.098 1.00 0.00 C ATOM 99 CD2 LEU A 7 1.867 4.843 4.498 1.00 0.00 C ATOM 0 H LEU A 7 4.646 1.354 6.175 1.00 0.00 H new ATOM 0 HA LEU A 7 2.894 1.161 3.912 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.110 3.253 5.567 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.084 3.728 3.880 1.00 0.00 H new ATOM 0 HG LEU A 7 1.596 2.774 3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.543 3.145 6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.786 1.874 6.251 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.140 3.507 6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.798 5.044 4.572 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.398 5.416 5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.223 5.134 3.510 1.00 0.00 H new ATOM 111 N MET A 8 6.132 1.696 3.270 1.00 0.00 N ATOM 112 CA MET A 8 7.180 1.610 2.192 1.00 0.00 C ATOM 113 C MET A 8 7.193 0.174 1.617 1.00 0.00 C ATOM 114 O MET A 8 7.277 -0.010 0.416 1.00 0.00 O ATOM 115 CB MET A 8 8.559 1.941 2.793 1.00 0.00 C ATOM 116 CG MET A 8 9.536 2.342 1.682 1.00 0.00 C ATOM 117 SD MET A 8 11.235 2.159 2.283 1.00 0.00 S ATOM 118 CE MET A 8 11.784 3.856 1.973 1.00 0.00 C ATOM 0 H MET A 8 6.501 1.883 4.202 1.00 0.00 H new ATOM 0 HA MET A 8 6.955 2.321 1.397 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.464 2.752 3.515 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.946 1.077 3.333 1.00 0.00 H new ATOM 0 HG2 MET A 8 9.380 1.718 0.802 1.00 0.00 H new ATOM 0 HG3 MET A 8 9.355 3.373 1.377 1.00 0.00 H new ATOM 0 HE1 MET A 8 12.825 3.963 2.278 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.693 4.080 0.910 1.00 0.00 H new ATOM 0 HE3 MET A 8 11.165 4.549 2.544 1.00 0.00 H new ATOM 128 N HIS A 9 7.080 -0.833 2.481 1.00 0.00 N ATOM 129 CA HIS A 9 7.049 -2.270 2.026 1.00 0.00 C ATOM 130 C HIS A 9 5.803 -2.519 1.148 1.00 0.00 C ATOM 131 O HIS A 9 5.868 -3.274 0.192 1.00 0.00 O ATOM 132 CB HIS A 9 7.005 -3.201 3.252 1.00 0.00 C ATOM 133 CG HIS A 9 8.405 -3.572 3.660 1.00 0.00 C ATOM 134 ND1 HIS A 9 9.288 -2.652 4.205 1.00 0.00 N ATOM 135 CD2 HIS A 9 9.091 -4.758 3.598 1.00 0.00 C ATOM 136 CE1 HIS A 9 10.444 -3.295 4.445 1.00 0.00 C ATOM 137 NE2 HIS A 9 10.378 -4.581 4.094 1.00 0.00 N ATOM 0 H HIS A 9 7.008 -0.710 3.491 1.00 0.00 H new ATOM 0 HA HIS A 9 7.946 -2.476 1.443 1.00 0.00 H new ATOM 0 HB2 HIS A 9 6.495 -2.706 4.078 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.434 -4.100 3.018 1.00 0.00 H new ATOM 0 HD1 HIS A 9 9.096 -1.668 4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.692 -5.688 3.221 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.320 -2.828 4.870 1.00 0.00 H new ATOM 145 N ASN A 10 4.679 -1.877 1.460 1.00 0.00 N ATOM 146 CA ASN A 10 3.431 -2.047 0.643 1.00 0.00 C ATOM 147 C ASN A 10 3.518 -1.109 -0.582 1.00 0.00 C ATOM 148 O ASN A 10 2.862 -0.077 -0.649 1.00 0.00 O ATOM 149 CB ASN A 10 2.196 -1.712 1.505 1.00 0.00 C ATOM 150 CG ASN A 10 1.802 -2.931 2.347 1.00 0.00 C ATOM 151 OD1 ASN A 10 0.918 -3.677 1.974 1.00 0.00 O ATOM 152 ND2 ASN A 10 2.420 -3.170 3.473 1.00 0.00 N ATOM 0 H ASN A 10 4.584 -1.242 2.252 1.00 0.00 H new ATOM 0 HA ASN A 10 3.335 -3.078 0.302 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.414 -0.865 2.155 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.364 -1.417 0.865 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.160 -3.980 4.035 1.00 0.00 H new ATOM 0 HD22 ASN A 10 3.162 -2.546 3.790 1.00 0.00 H new ATOM 159 N LEU A 11 4.350 -1.470 -1.541 1.00 0.00 N ATOM 160 CA LEU A 11 4.536 -0.637 -2.773 1.00 0.00 C ATOM 161 C LEU A 11 4.463 -1.535 -4.019 1.00 0.00 C ATOM 162 O LEU A 11 4.942 -2.659 -4.016 1.00 0.00 O ATOM 163 CB LEU A 11 5.919 0.054 -2.720 1.00 0.00 C ATOM 164 CG LEU A 11 5.792 1.594 -2.737 1.00 0.00 C ATOM 165 CD1 LEU A 11 5.084 2.063 -4.015 1.00 0.00 C ATOM 166 CD2 LEU A 11 5.011 2.079 -1.507 1.00 0.00 C ATOM 0 H LEU A 11 4.914 -2.320 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 11 3.750 0.117 -2.823 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.447 -0.257 -1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.520 -0.271 -3.569 1.00 0.00 H new ATOM 0 HG LEU A 11 6.796 2.018 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.004 3.150 -4.009 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.658 1.746 -4.886 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.086 1.626 -4.060 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.930 3.166 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.013 1.640 -1.513 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.535 1.776 -0.601 1.00 0.00 H new ATOM 178 N GLY A 12 3.878 -1.030 -5.085 1.00 0.00 N ATOM 179 CA GLY A 12 3.763 -1.816 -6.361 1.00 0.00 C ATOM 180 C GLY A 12 5.034 -1.683 -7.239 1.00 0.00 C ATOM 181 O GLY A 12 5.128 -2.361 -8.245 1.00 0.00 O ATOM 0 H GLY A 12 3.471 -0.096 -5.125 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.593 -2.867 -6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.896 -1.470 -6.923 1.00 0.00 H new ATOM 185 N LYS A 13 6.002 -0.823 -6.871 1.00 0.00 N ATOM 186 CA LYS A 13 7.274 -0.633 -7.672 1.00 0.00 C ATOM 187 C LYS A 13 6.966 0.093 -9.001 1.00 0.00 C ATOM 188 O LYS A 13 6.249 -0.423 -9.844 1.00 0.00 O ATOM 189 CB LYS A 13 7.954 -1.995 -7.942 1.00 0.00 C ATOM 190 CG LYS A 13 9.373 -1.787 -8.493 1.00 0.00 C ATOM 191 CD LYS A 13 9.607 -2.716 -9.696 1.00 0.00 C ATOM 192 CE LYS A 13 9.234 -1.999 -11.004 1.00 0.00 C ATOM 193 NZ LYS A 13 7.843 -2.365 -11.416 1.00 0.00 N ATOM 0 H LYS A 13 5.950 -0.242 -6.034 1.00 0.00 H new ATOM 0 HA LYS A 13 7.961 -0.017 -7.092 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.997 -2.576 -7.021 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.361 -2.569 -8.654 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.508 -0.748 -8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.109 -1.992 -7.715 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.652 -3.025 -9.728 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.010 -3.621 -9.587 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.309 -0.920 -10.870 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.938 -2.272 -11.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.733 -2.216 -12.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.666 -3.365 -11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.161 -1.769 -10.904 1.00 0.00 H new ATOM 207 N HIS A 14 7.510 1.296 -9.180 1.00 0.00 N ATOM 208 CA HIS A 14 7.275 2.110 -10.441 1.00 0.00 C ATOM 209 C HIS A 14 5.755 2.359 -10.651 1.00 0.00 C ATOM 210 O HIS A 14 5.269 2.410 -11.773 1.00 0.00 O ATOM 211 CB HIS A 14 7.860 1.357 -11.650 1.00 0.00 C ATOM 212 CG HIS A 14 9.345 1.607 -11.767 1.00 0.00 C ATOM 213 ND1 HIS A 14 10.234 1.354 -10.730 1.00 0.00 N ATOM 214 CD2 HIS A 14 10.109 2.078 -12.805 1.00 0.00 C ATOM 215 CE1 HIS A 14 11.466 1.670 -11.167 1.00 0.00 C ATOM 216 NE2 HIS A 14 11.447 2.117 -12.424 1.00 0.00 N ATOM 0 H HIS A 14 8.114 1.751 -8.496 1.00 0.00 H new ATOM 0 HA HIS A 14 7.770 3.076 -10.340 1.00 0.00 H new ATOM 0 HB2 HIS A 14 7.673 0.288 -11.544 1.00 0.00 H new ATOM 0 HB3 HIS A 14 7.359 1.679 -12.563 1.00 0.00 H new ATOM 0 HD2 HIS A 14 9.729 2.374 -13.772 1.00 0.00 H new ATOM 0 HE1 HIS A 14 12.362 1.574 -10.572 1.00 0.00 H new ATOM 0 HE2 HIS A 14 12.242 2.422 -12.985 1.00 0.00 H new ATOM 224 N LEU A 15 5.012 2.505 -9.566 1.00 0.00 N ATOM 225 CA LEU A 15 3.529 2.737 -9.655 1.00 0.00 C ATOM 226 C LEU A 15 3.238 4.124 -10.246 1.00 0.00 C ATOM 227 O LEU A 15 3.679 5.139 -9.728 1.00 0.00 O ATOM 228 CB LEU A 15 2.892 2.641 -8.255 1.00 0.00 C ATOM 229 CG LEU A 15 2.051 1.363 -8.149 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.835 1.016 -6.677 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.690 1.574 -8.810 1.00 0.00 C ATOM 0 H LEU A 15 5.378 2.472 -8.615 1.00 0.00 H new ATOM 0 HA LEU A 15 3.102 1.972 -10.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.670 2.639 -7.492 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.267 3.514 -8.070 1.00 0.00 H new ATOM 0 HG LEU A 15 2.578 0.552 -8.652 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.237 0.108 -6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.800 0.857 -6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.314 1.836 -6.183 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.101 0.661 -8.729 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.166 2.389 -8.311 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.831 1.823 -9.862 1.00 0.00 H new ATOM 243 N ASN A 16 2.478 4.158 -11.321 1.00 0.00 N ATOM 244 CA ASN A 16 2.107 5.464 -11.978 1.00 0.00 C ATOM 245 C ASN A 16 0.962 6.141 -11.184 1.00 0.00 C ATOM 246 O ASN A 16 0.523 5.630 -10.166 1.00 0.00 O ATOM 247 CB ASN A 16 1.662 5.194 -13.428 1.00 0.00 C ATOM 248 CG ASN A 16 2.890 5.135 -14.345 1.00 0.00 C ATOM 249 OD1 ASN A 16 3.203 6.095 -15.019 1.00 0.00 O ATOM 250 ND2 ASN A 16 3.604 4.042 -14.405 1.00 0.00 N ATOM 0 H ASN A 16 2.094 3.330 -11.777 1.00 0.00 H new ATOM 0 HA ASN A 16 2.970 6.130 -11.986 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.112 4.254 -13.480 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.984 5.979 -13.762 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.420 3.999 -15.016 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.346 3.232 -13.841 1.00 0.00 H new ATOM 257 N SER A 17 0.486 7.296 -11.635 1.00 0.00 N ATOM 258 CA SER A 17 -0.623 8.026 -10.907 1.00 0.00 C ATOM 259 C SER A 17 -1.897 7.175 -10.862 1.00 0.00 C ATOM 260 O SER A 17 -2.289 6.711 -9.807 1.00 0.00 O ATOM 261 CB SER A 17 -0.902 9.387 -11.577 1.00 0.00 C ATOM 262 OG SER A 17 -1.059 9.218 -12.985 1.00 0.00 O ATOM 0 H SER A 17 0.820 7.763 -12.478 1.00 0.00 H new ATOM 0 HA SER A 17 -0.299 8.205 -9.882 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.803 9.832 -11.154 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.082 10.075 -11.375 1.00 0.00 H new ATOM 0 HG SER A 17 -1.237 10.087 -13.401 1.00 0.00 H new ATOM 268 N MET A 18 -2.515 6.959 -11.997 1.00 0.00 N ATOM 269 CA MET A 18 -3.775 6.116 -12.073 1.00 0.00 C ATOM 270 C MET A 18 -3.505 4.665 -11.634 1.00 0.00 C ATOM 271 O MET A 18 -4.400 3.977 -11.181 1.00 0.00 O ATOM 272 CB MET A 18 -4.337 6.130 -13.502 1.00 0.00 C ATOM 273 CG MET A 18 -5.130 7.419 -13.733 1.00 0.00 C ATOM 274 SD MET A 18 -5.802 7.416 -15.413 1.00 0.00 S ATOM 275 CE MET A 18 -6.950 8.798 -15.204 1.00 0.00 C ATOM 0 H MET A 18 -2.204 7.332 -12.894 1.00 0.00 H new ATOM 0 HA MET A 18 -4.507 6.549 -11.391 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.523 6.058 -14.224 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.979 5.264 -13.659 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.938 7.497 -13.006 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.486 8.286 -13.588 1.00 0.00 H new ATOM 0 HE1 MET A 18 -7.482 8.974 -16.139 1.00 0.00 H new ATOM 0 HE2 MET A 18 -7.667 8.560 -14.418 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.394 9.694 -14.929 1.00 0.00 H new ATOM 285 N GLU A 19 -2.276 4.222 -11.720 1.00 0.00 N ATOM 286 CA GLU A 19 -1.916 2.844 -11.253 1.00 0.00 C ATOM 287 C GLU A 19 -1.986 2.836 -9.714 1.00 0.00 C ATOM 288 O GLU A 19 -2.498 1.905 -9.119 1.00 0.00 O ATOM 289 CB GLU A 19 -0.492 2.491 -11.686 1.00 0.00 C ATOM 290 CG GLU A 19 -0.439 2.180 -13.185 1.00 0.00 C ATOM 291 CD GLU A 19 0.802 1.328 -13.488 1.00 0.00 C ATOM 292 OE1 GLU A 19 1.905 1.828 -13.319 1.00 0.00 O ATOM 293 OE2 GLU A 19 0.628 0.187 -13.881 1.00 0.00 O ATOM 0 H GLU A 19 -1.497 4.761 -12.098 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.603 2.116 -11.684 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.178 3.320 -11.458 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.138 1.630 -11.119 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -1.341 1.649 -13.489 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.406 3.106 -13.758 1.00 0.00 H new ATOM 300 N ARG A 20 -1.477 3.891 -9.076 1.00 0.00 N ATOM 301 CA ARG A 20 -1.505 3.994 -7.577 1.00 0.00 C ATOM 302 C ARG A 20 -2.923 4.243 -7.052 1.00 0.00 C ATOM 303 O ARG A 20 -3.216 3.928 -5.913 1.00 0.00 O ATOM 304 CB ARG A 20 -0.553 5.113 -7.102 1.00 0.00 C ATOM 305 CG ARG A 20 0.492 4.538 -6.130 1.00 0.00 C ATOM 306 CD ARG A 20 -0.101 4.400 -4.719 1.00 0.00 C ATOM 307 NE ARG A 20 1.017 4.318 -3.723 1.00 0.00 N ATOM 308 CZ ARG A 20 1.075 3.337 -2.850 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.417 2.132 -3.238 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.799 3.569 -1.589 1.00 0.00 N ATOM 0 H ARG A 20 -1.042 4.686 -9.545 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.167 3.040 -7.172 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.054 5.565 -7.959 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.123 5.902 -6.611 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.830 3.565 -6.485 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.366 5.188 -6.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.742 5.253 -4.495 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.725 3.508 -4.659 1.00 0.00 H new ATOM 0 HE ARG A 20 1.743 5.034 -3.723 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.638 1.955 -4.218 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.462 1.371 -2.560 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.540 4.509 -1.288 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.843 2.810 -0.909 1.00 0.00 H new ATOM 324 N VAL A 21 -3.802 4.763 -7.874 1.00 0.00 N ATOM 325 CA VAL A 21 -5.226 5.002 -7.437 1.00 0.00 C ATOM 326 C VAL A 21 -5.981 3.662 -7.425 1.00 0.00 C ATOM 327 O VAL A 21 -6.801 3.416 -6.560 1.00 0.00 O ATOM 328 CB VAL A 21 -5.915 6.079 -8.328 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.932 7.226 -8.591 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.407 5.508 -9.671 1.00 0.00 C ATOM 0 H VAL A 21 -3.599 5.036 -8.836 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.239 5.404 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.790 6.439 -7.787 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.412 7.981 -9.214 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.634 7.674 -7.643 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.051 6.840 -9.103 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.879 6.300 -10.252 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.561 5.105 -10.227 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.130 4.714 -9.486 1.00 0.00 H new ATOM 340 N GLU A 22 -5.634 2.783 -8.338 1.00 0.00 N ATOM 341 CA GLU A 22 -6.228 1.408 -8.381 1.00 0.00 C ATOM 342 C GLU A 22 -5.532 0.573 -7.286 1.00 0.00 C ATOM 343 O GLU A 22 -6.178 -0.184 -6.589 1.00 0.00 O ATOM 344 CB GLU A 22 -6.003 0.779 -9.772 1.00 0.00 C ATOM 345 CG GLU A 22 -6.584 -0.653 -9.832 1.00 0.00 C ATOM 346 CD GLU A 22 -8.084 -0.651 -9.491 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.867 -0.249 -10.337 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.422 -1.055 -8.390 1.00 0.00 O ATOM 0 H GLU A 22 -4.949 2.967 -9.071 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.303 1.442 -8.205 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.473 1.399 -10.536 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -4.936 0.752 -9.995 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.434 -1.069 -10.828 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.049 -1.297 -9.134 1.00 0.00 H new ATOM 355 N TRP A 23 -4.218 0.752 -7.108 1.00 0.00 N ATOM 356 CA TRP A 23 -3.465 0.025 -6.027 1.00 0.00 C ATOM 357 C TRP A 23 -4.097 0.399 -4.668 1.00 0.00 C ATOM 358 O TRP A 23 -4.375 -0.466 -3.868 1.00 0.00 O ATOM 359 CB TRP A 23 -1.976 0.447 -6.054 1.00 0.00 C ATOM 360 CG TRP A 23 -1.195 -0.306 -5.011 1.00 0.00 C ATOM 361 CD1 TRP A 23 -0.464 -1.422 -5.239 1.00 0.00 C ATOM 362 CD2 TRP A 23 -1.058 -0.014 -3.588 1.00 0.00 C ATOM 363 NE1 TRP A 23 0.105 -1.834 -4.046 1.00 0.00 N ATOM 364 CE2 TRP A 23 -0.232 -0.999 -3.002 1.00 0.00 C ATOM 365 CE3 TRP A 23 -1.568 0.999 -2.757 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.076 -0.981 -1.644 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -1.261 1.020 -1.389 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.439 0.031 -0.833 1.00 0.00 C ATOM 0 H TRP A 23 -3.645 1.377 -7.675 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.522 -1.052 -6.182 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.555 0.254 -7.041 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.893 1.519 -5.876 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.344 -1.911 -6.195 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.701 -2.656 -3.951 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.201 1.767 -3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.710 -1.746 -1.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.660 1.803 -0.761 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.204 0.052 0.221 1.00 0.00 H new ATOM 379 N LEU A 24 -4.347 1.683 -4.434 1.00 0.00 N ATOM 380 CA LEU A 24 -4.992 2.140 -3.149 1.00 0.00 C ATOM 381 C LEU A 24 -6.441 1.613 -3.089 1.00 0.00 C ATOM 382 O LEU A 24 -6.886 1.138 -2.056 1.00 0.00 O ATOM 383 CB LEU A 24 -5.009 3.680 -3.092 1.00 0.00 C ATOM 384 CG LEU A 24 -3.587 4.223 -2.871 1.00 0.00 C ATOM 385 CD1 LEU A 24 -3.551 5.716 -3.211 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.172 4.031 -1.407 1.00 0.00 C ATOM 0 H LEU A 24 -4.128 2.435 -5.087 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.423 1.753 -2.304 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.418 4.080 -4.020 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.662 4.013 -2.286 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.897 3.679 -3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.543 6.101 -3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.836 5.859 -4.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.248 6.253 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.164 4.419 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.865 4.568 -0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.192 2.970 -1.159 1.00 0.00 H new ATOM 398 N ARG A 25 -7.162 1.682 -4.204 1.00 0.00 N ATOM 399 CA ARG A 25 -8.583 1.180 -4.272 1.00 0.00 C ATOM 400 C ARG A 25 -8.640 -0.332 -3.944 1.00 0.00 C ATOM 401 O ARG A 25 -9.566 -0.782 -3.300 1.00 0.00 O ATOM 402 CB ARG A 25 -9.130 1.424 -5.690 1.00 0.00 C ATOM 403 CG ARG A 25 -10.653 1.219 -5.728 1.00 0.00 C ATOM 404 CD ARG A 25 -11.018 0.261 -6.869 1.00 0.00 C ATOM 405 NE ARG A 25 -10.818 0.943 -8.188 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.804 1.032 -9.042 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.697 1.985 -8.912 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.887 0.173 -10.030 1.00 0.00 N ATOM 0 H ARG A 25 -6.814 2.072 -5.080 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.189 1.715 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.886 2.437 -6.010 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.649 0.744 -6.393 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.999 0.815 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.155 2.176 -5.869 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.400 -0.635 -6.815 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.055 -0.060 -6.769 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.908 1.340 -8.421 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.621 2.654 -8.146 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.467 2.056 -9.577 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.184 -0.560 -10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.654 0.238 -10.699 1.00 0.00 H new ATOM 422 N LYS A 26 -7.657 -1.102 -4.382 1.00 0.00 N ATOM 423 CA LYS A 26 -7.632 -2.580 -4.100 1.00 0.00 C ATOM 424 C LYS A 26 -6.974 -2.861 -2.732 1.00 0.00 C ATOM 425 O LYS A 26 -7.347 -3.809 -2.060 1.00 0.00 O ATOM 426 CB LYS A 26 -6.847 -3.295 -5.216 1.00 0.00 C ATOM 427 CG LYS A 26 -7.618 -4.536 -5.693 1.00 0.00 C ATOM 428 CD LYS A 26 -6.753 -5.793 -5.520 1.00 0.00 C ATOM 429 CE LYS A 26 -6.890 -6.318 -4.086 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.401 -7.728 -4.006 1.00 0.00 N ATOM 0 H LYS A 26 -6.865 -0.762 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.655 -2.954 -4.071 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.686 -2.614 -6.052 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.863 -3.587 -4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.542 -4.640 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.899 -4.419 -6.740 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.062 -6.560 -6.230 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.710 -5.561 -5.735 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.319 -5.688 -3.404 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.932 -6.268 -3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.607 -8.114 -3.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.881 -8.303 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.375 -7.749 -4.173 1.00 0.00 H new ATOM 444 N LYS A 27 -6.010 -2.047 -2.311 1.00 0.00 N ATOM 445 CA LYS A 27 -5.338 -2.267 -0.981 1.00 0.00 C ATOM 446 C LYS A 27 -6.243 -1.864 0.205 1.00 0.00 C ATOM 447 O LYS A 27 -5.890 -2.111 1.349 1.00 0.00 O ATOM 448 CB LYS A 27 -4.012 -1.485 -0.920 1.00 0.00 C ATOM 449 CG LYS A 27 -2.950 -2.310 -0.182 1.00 0.00 C ATOM 450 CD LYS A 27 -2.393 -3.391 -1.117 1.00 0.00 C ATOM 451 CE LYS A 27 -1.165 -4.048 -0.475 1.00 0.00 C ATOM 452 NZ LYS A 27 -1.593 -5.178 0.405 1.00 0.00 N ATOM 0 H LYS A 27 -5.666 -1.243 -2.836 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.138 -3.335 -0.892 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.669 -1.255 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.164 -0.534 -0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.144 -1.661 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.385 -2.771 0.704 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.157 -4.142 -1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.122 -2.951 -2.077 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.491 -4.414 -1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.611 -3.312 0.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.790 -5.486 0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.369 -4.863 1.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.918 -5.972 -0.183 1.00 0.00 H new ATOM 466 N LEU A 28 -7.412 -1.291 -0.047 1.00 0.00 N ATOM 467 CA LEU A 28 -8.348 -0.922 1.074 1.00 0.00 C ATOM 468 C LEU A 28 -8.883 -2.219 1.742 1.00 0.00 C ATOM 469 O LEU A 28 -9.142 -2.231 2.934 1.00 0.00 O ATOM 470 CB LEU A 28 -9.465 0.054 0.550 1.00 0.00 C ATOM 471 CG LEU A 28 -10.841 -0.591 0.199 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.697 -1.753 -0.789 1.00 0.00 C ATOM 473 CD2 LEU A 28 -11.569 -1.059 1.470 1.00 0.00 C ATOM 0 H LEU A 28 -7.753 -1.065 -0.981 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.826 -0.368 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.630 0.821 1.306 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.088 0.559 -0.339 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.439 0.181 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.680 -2.171 -1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.246 -1.391 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.062 -2.524 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.526 -1.505 1.198 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.958 -1.798 1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -11.740 -0.206 2.126 1.00 0.00 H new ATOM 485 N GLN A 29 -8.992 -3.318 0.993 1.00 0.00 N ATOM 486 CA GLN A 29 -9.449 -4.623 1.585 1.00 0.00 C ATOM 487 C GLN A 29 -8.256 -5.617 1.674 1.00 0.00 C ATOM 488 O GLN A 29 -8.451 -6.810 1.854 1.00 0.00 O ATOM 489 CB GLN A 29 -10.571 -5.210 0.707 1.00 0.00 C ATOM 490 CG GLN A 29 -11.940 -4.899 1.332 1.00 0.00 C ATOM 491 CD GLN A 29 -12.968 -4.616 0.228 1.00 0.00 C ATOM 492 OE1 GLN A 29 -13.320 -3.480 -0.010 1.00 0.00 O ATOM 493 NE2 GLN A 29 -13.471 -5.607 -0.461 1.00 0.00 N ATOM 0 H GLN A 29 -8.781 -3.355 -0.004 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.830 -4.454 2.592 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.516 -4.790 -0.297 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.442 -6.288 0.609 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.271 -5.740 1.941 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.859 -4.038 1.995 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.179 -6.564 -0.265 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.156 -5.423 -1.194 1.00 0.00 H new ATOM 502 N ASP A 30 -7.026 -5.125 1.568 1.00 0.00 N ATOM 503 CA ASP A 30 -5.808 -6.004 1.653 1.00 0.00 C ATOM 504 C ASP A 30 -4.765 -5.388 2.624 1.00 0.00 C ATOM 505 O ASP A 30 -3.584 -5.701 2.554 1.00 0.00 O ATOM 506 CB ASP A 30 -5.195 -6.139 0.243 1.00 0.00 C ATOM 507 CG ASP A 30 -6.051 -7.066 -0.631 1.00 0.00 C ATOM 508 OD1 ASP A 30 -7.116 -6.645 -1.054 1.00 0.00 O ATOM 509 OD2 ASP A 30 -5.618 -8.177 -0.880 1.00 0.00 O ATOM 0 H ASP A 30 -6.821 -4.136 1.424 1.00 0.00 H new ATOM 0 HA ASP A 30 -6.093 -6.986 2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.121 -5.156 -0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.182 -6.533 0.317 1.00 0.00 H new ATOM 514 N VAL A 31 -5.194 -4.519 3.528 1.00 0.00 N ATOM 515 CA VAL A 31 -4.251 -3.871 4.508 1.00 0.00 C ATOM 516 C VAL A 31 -4.771 -3.964 5.975 1.00 0.00 C ATOM 517 O VAL A 31 -4.186 -3.394 6.879 1.00 0.00 O ATOM 518 CB VAL A 31 -4.058 -2.412 4.058 1.00 0.00 C ATOM 519 CG1 VAL A 31 -5.128 -1.483 4.660 1.00 0.00 C ATOM 520 CG2 VAL A 31 -2.656 -1.934 4.450 1.00 0.00 C ATOM 0 H VAL A 31 -6.168 -4.231 3.626 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.296 -4.396 4.510 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.167 -2.374 2.974 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.957 -0.462 4.319 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.117 -1.812 4.340 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.069 -1.516 5.748 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.521 -0.901 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.539 -1.997 5.532 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.909 -2.563 3.967 1.00 0.00 H new ATOM 530 N HIS A 32 -5.857 -4.682 6.188 1.00 0.00 N ATOM 531 CA HIS A 32 -6.482 -4.874 7.557 1.00 0.00 C ATOM 532 C HIS A 32 -5.443 -5.209 8.662 1.00 0.00 C ATOM 533 O HIS A 32 -5.600 -4.775 9.791 1.00 0.00 O ATOM 534 CB HIS A 32 -7.539 -6.005 7.481 1.00 0.00 C ATOM 535 CG HIS A 32 -6.923 -7.321 7.027 1.00 0.00 C ATOM 536 ND1 HIS A 32 -7.168 -8.514 7.689 1.00 0.00 N ATOM 537 CD2 HIS A 32 -6.089 -7.644 5.977 1.00 0.00 C ATOM 538 CE1 HIS A 32 -6.502 -9.485 7.038 1.00 0.00 C ATOM 539 NE2 HIS A 32 -5.829 -9.009 5.988 1.00 0.00 N ATOM 0 H HIS A 32 -6.358 -5.163 5.442 1.00 0.00 H new ATOM 0 HA HIS A 32 -6.944 -3.926 7.835 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -8.001 -6.138 8.459 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -8.332 -5.717 6.791 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -5.697 -6.942 5.256 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -6.511 -10.525 7.330 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -5.249 -9.534 5.334 1.00 0.00 H new ATOM 547 N ASN A 33 -4.393 -5.965 8.349 1.00 0.00 N ATOM 548 CA ASN A 33 -3.355 -6.316 9.386 1.00 0.00 C ATOM 549 C ASN A 33 -2.578 -5.042 9.764 1.00 0.00 C ATOM 550 O ASN A 33 -2.625 -4.608 10.904 1.00 0.00 O ATOM 551 CB ASN A 33 -2.387 -7.390 8.844 1.00 0.00 C ATOM 552 CG ASN A 33 -3.166 -8.631 8.375 1.00 0.00 C ATOM 553 OD1 ASN A 33 -3.043 -9.036 7.239 1.00 0.00 O ATOM 554 ND2 ASN A 33 -3.967 -9.257 9.200 1.00 0.00 N ATOM 0 H ASN A 33 -4.217 -6.350 7.421 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.849 -6.722 10.269 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.809 -6.982 8.015 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.676 -7.672 9.620 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.482 -10.079 8.885 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.076 -8.922 10.157 1.00 0.00 H new ATOM 561 N PHE A 34 -1.905 -4.421 8.807 1.00 0.00 N ATOM 562 CA PHE A 34 -1.166 -3.149 9.085 1.00 0.00 C ATOM 563 C PHE A 34 -1.987 -2.001 8.475 1.00 0.00 C ATOM 564 O PHE A 34 -1.870 -1.701 7.298 1.00 0.00 O ATOM 565 CB PHE A 34 0.249 -3.199 8.468 1.00 0.00 C ATOM 566 CG PHE A 34 1.035 -1.972 8.896 1.00 0.00 C ATOM 567 CD1 PHE A 34 1.743 -1.976 10.104 1.00 0.00 C ATOM 568 CD2 PHE A 34 1.044 -0.828 8.086 1.00 0.00 C ATOM 569 CE1 PHE A 34 2.456 -0.839 10.502 1.00 0.00 C ATOM 570 CE2 PHE A 34 1.758 0.306 8.484 1.00 0.00 C ATOM 571 CZ PHE A 34 2.464 0.302 9.692 1.00 0.00 C ATOM 0 H PHE A 34 -1.841 -4.750 7.843 1.00 0.00 H new ATOM 0 HA PHE A 34 -1.044 -3.001 10.158 1.00 0.00 H new ATOM 0 HB2 PHE A 34 0.765 -4.104 8.789 1.00 0.00 H new ATOM 0 HB3 PHE A 34 0.181 -3.239 7.381 1.00 0.00 H new ATOM 0 HD1 PHE A 34 1.739 -2.857 10.729 1.00 0.00 H new ATOM 0 HD2 PHE A 34 0.499 -0.823 7.154 1.00 0.00 H new ATOM 0 HE1 PHE A 34 3.000 -0.842 11.435 1.00 0.00 H new ATOM 0 HE2 PHE A 34 1.765 1.186 7.858 1.00 0.00 H new ATOM 0 HZ PHE A 34 3.015 1.179 9.999 1.00 0.00 H new ATOM 581 N VAL A 35 -2.834 -1.378 9.273 1.00 0.00 N ATOM 582 CA VAL A 35 -3.699 -0.256 8.762 1.00 0.00 C ATOM 583 C VAL A 35 -2.807 0.936 8.358 1.00 0.00 C ATOM 584 O VAL A 35 -2.193 1.577 9.198 1.00 0.00 O ATOM 585 CB VAL A 35 -4.716 0.171 9.848 1.00 0.00 C ATOM 586 CG1 VAL A 35 -5.597 1.319 9.330 1.00 0.00 C ATOM 587 CG2 VAL A 35 -5.618 -1.018 10.213 1.00 0.00 C ATOM 0 H VAL A 35 -2.963 -1.600 10.260 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.255 -0.596 7.888 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.164 0.503 10.727 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.308 1.610 10.104 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -4.969 2.173 9.075 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.140 0.990 8.444 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.332 -0.712 10.978 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -6.157 -1.352 9.326 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -5.006 -1.835 10.594 1.00 0.00 H new ATOM 597 N ALA A 36 -2.741 1.221 7.068 1.00 0.00 N ATOM 598 CA ALA A 36 -1.904 2.358 6.566 1.00 0.00 C ATOM 599 C ALA A 36 -2.751 3.648 6.584 1.00 0.00 C ATOM 600 O ALA A 36 -3.360 4.024 5.590 1.00 0.00 O ATOM 601 CB ALA A 36 -1.417 2.044 5.141 1.00 0.00 C ATOM 0 H ALA A 36 -3.238 0.706 6.341 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.032 2.498 7.205 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.808 2.870 4.774 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.821 1.131 5.153 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.276 1.908 4.485 1.00 0.00 H new ATOM 607 N LEU A 37 -2.802 4.312 7.725 1.00 0.00 N ATOM 608 CA LEU A 37 -3.609 5.572 7.860 1.00 0.00 C ATOM 609 C LEU A 37 -2.831 6.611 8.694 1.00 0.00 C ATOM 610 O LEU A 37 -2.674 7.721 8.213 1.00 0.00 O ATOM 611 CB LEU A 37 -4.953 5.242 8.541 1.00 0.00 C ATOM 612 CG LEU A 37 -6.089 6.029 7.872 1.00 0.00 C ATOM 613 CD1 LEU A 37 -7.419 5.303 8.097 1.00 0.00 C ATOM 614 CD2 LEU A 37 -6.169 7.436 8.477 1.00 0.00 C ATOM 615 OXT LEU A 37 -2.404 6.283 9.796 1.00 0.00 O ATOM 0 H LEU A 37 -2.313 4.029 8.574 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.797 5.992 6.872 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -5.151 4.172 8.473 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -4.903 5.490 9.601 1.00 0.00 H new ATOM 0 HG LEU A 37 -5.891 6.105 6.803 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.224 5.863 7.621 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.366 4.304 7.663 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -7.614 5.224 9.166 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -6.976 7.992 8.000 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -6.363 7.361 9.547 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -5.225 7.956 8.315 1.00 0.00 H new TER 627 LEU A 37