USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 6 GLN : amide:sc= -0.0896 X(o=0.32,f=0.65) USER MOD Set 1.2: A 17 SER OG : rot 19:sc= 0.413 USER MOD Single : A 1 SER N :NH3+ -114:sc= 0.0573 (180deg=0) 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 8 MET CE :methyl -165:sc= 0 (180deg=-0.292) USER MOD Single : A 9 HIS : no HD1:sc= -0.0548 X(o=-0.055,f=-0.02) USER MOD Single : A 10 ASN : amide:sc= -0.287 K(o=-0.29,f=-4.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.596 F(o=-1.9,f=-0.6) USER MOD Single : A 16 ASN : amide:sc= 0.0291 K(o=0.029,f=-2!) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= -0.0271 (180deg=-0.0368) USER MOD Single : A 27 LYS NZ :NH3+ -122:sc= -0.737 (180deg=-2.84!) USER MOD Single : A 29 GLN : amide:sc= -1.03 K(o=-1,f=-3!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 17.334 5.174 2.035 1.00 0.00 N ATOM 2 CA SER A 1 16.496 5.186 3.280 1.00 0.00 C ATOM 3 C SER A 1 16.378 3.764 3.861 1.00 0.00 C ATOM 4 O SER A 1 16.552 2.779 3.158 1.00 0.00 O ATOM 5 CB SER A 1 15.090 5.712 2.962 1.00 0.00 C ATOM 6 OG SER A 1 15.177 7.066 2.534 1.00 0.00 O ATOM 0 H1 SER A 1 18.212 5.705 2.202 1.00 0.00 H new ATOM 0 H2 SER A 1 17.566 4.192 1.782 1.00 0.00 H new ATOM 0 H3 SER A 1 16.805 5.616 1.256 1.00 0.00 H new ATOM 0 HA SER A 1 16.977 5.837 4.010 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.629 5.102 2.185 1.00 0.00 H new ATOM 0 HB3 SER A 1 14.454 5.638 3.844 1.00 0.00 H new ATOM 0 HG SER A 1 14.280 7.403 2.329 1.00 0.00 H new ATOM 14 N VAL A 2 16.072 3.659 5.144 1.00 0.00 N ATOM 15 CA VAL A 2 15.925 2.307 5.804 1.00 0.00 C ATOM 16 C VAL A 2 14.602 1.650 5.368 1.00 0.00 C ATOM 17 O VAL A 2 13.628 2.332 5.072 1.00 0.00 O ATOM 18 CB VAL A 2 15.957 2.435 7.349 1.00 0.00 C ATOM 19 CG1 VAL A 2 17.282 3.059 7.794 1.00 0.00 C ATOM 20 CG2 VAL A 2 14.788 3.303 7.856 1.00 0.00 C ATOM 0 H VAL A 2 15.917 4.454 5.764 1.00 0.00 H new ATOM 0 HA VAL A 2 16.763 1.685 5.491 1.00 0.00 H new ATOM 0 HB VAL A 2 15.859 1.436 7.773 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.297 3.146 8.880 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.109 2.427 7.469 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.385 4.049 7.350 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.834 3.377 8.943 1.00 0.00 H new ATOM 0 HG22 VAL A 2 14.860 4.300 7.421 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.842 2.847 7.563 1.00 0.00 H new ATOM 30 N SER A 3 14.559 0.333 5.356 1.00 0.00 N ATOM 31 CA SER A 3 13.310 -0.394 4.974 1.00 0.00 C ATOM 32 C SER A 3 12.987 -1.377 6.100 1.00 0.00 C ATOM 33 O SER A 3 13.288 -2.562 6.033 1.00 0.00 O ATOM 34 CB SER A 3 13.504 -1.130 3.648 1.00 0.00 C ATOM 35 OG SER A 3 13.524 -0.187 2.582 1.00 0.00 O ATOM 0 H SER A 3 15.346 -0.269 5.598 1.00 0.00 H new ATOM 0 HA SER A 3 12.486 0.306 4.837 1.00 0.00 H new ATOM 0 HB2 SER A 3 14.436 -1.695 3.666 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.699 -1.849 3.497 1.00 0.00 H new ATOM 0 HG SER A 3 13.650 -0.657 1.732 1.00 0.00 H new ATOM 41 N GLU A 4 12.409 -0.859 7.158 1.00 0.00 N ATOM 42 CA GLU A 4 12.076 -1.695 8.361 1.00 0.00 C ATOM 43 C GLU A 4 11.083 -0.946 9.278 1.00 0.00 C ATOM 44 O GLU A 4 10.081 -1.504 9.676 1.00 0.00 O ATOM 45 CB GLU A 4 13.379 -2.047 9.125 1.00 0.00 C ATOM 46 CG GLU A 4 14.260 -0.796 9.363 1.00 0.00 C ATOM 47 CD GLU A 4 15.688 -1.059 8.871 1.00 0.00 C ATOM 48 OE1 GLU A 4 15.901 -1.007 7.670 1.00 0.00 O ATOM 49 OE2 GLU A 4 16.544 -1.300 9.703 1.00 0.00 O ATOM 0 H GLU A 4 12.149 0.124 7.242 1.00 0.00 H new ATOM 0 HA GLU A 4 11.600 -2.620 8.037 1.00 0.00 H new ATOM 0 HB2 GLU A 4 13.127 -2.502 10.083 1.00 0.00 H new ATOM 0 HB3 GLU A 4 13.944 -2.787 8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.838 0.061 8.839 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.272 -0.546 10.424 1.00 0.00 H new ATOM 56 N ILE A 5 11.347 0.317 9.591 1.00 0.00 N ATOM 57 CA ILE A 5 10.421 1.125 10.463 1.00 0.00 C ATOM 58 C ILE A 5 9.261 1.674 9.603 1.00 0.00 C ATOM 59 O ILE A 5 8.143 1.760 10.074 1.00 0.00 O ATOM 60 CB ILE A 5 11.200 2.295 11.115 1.00 0.00 C ATOM 61 CG1 ILE A 5 12.423 1.758 11.888 1.00 0.00 C ATOM 62 CG2 ILE A 5 10.290 3.053 12.092 1.00 0.00 C ATOM 63 CD1 ILE A 5 13.715 2.212 11.199 1.00 0.00 C ATOM 0 H ILE A 5 12.174 0.822 9.273 1.00 0.00 H new ATOM 0 HA ILE A 5 10.016 0.491 11.252 1.00 0.00 H new ATOM 0 HB ILE A 5 11.534 2.967 10.325 1.00 0.00 H new ATOM 0 HG12 ILE A 5 12.402 2.120 12.916 1.00 0.00 H new ATOM 0 HG13 ILE A 5 12.387 0.669 11.932 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.846 3.873 12.545 1.00 0.00 H new ATOM 0 HG22 ILE A 5 9.430 3.451 11.554 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.947 2.373 12.872 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.575 1.830 11.749 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.738 1.828 10.179 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.753 3.301 11.178 1.00 0.00 H new ATOM 75 N GLN A 6 9.519 2.028 8.344 1.00 0.00 N ATOM 76 CA GLN A 6 8.430 2.554 7.438 1.00 0.00 C ATOM 77 C GLN A 6 7.346 1.472 7.272 1.00 0.00 C ATOM 78 O GLN A 6 6.182 1.720 7.527 1.00 0.00 O ATOM 79 CB GLN A 6 9.013 2.911 6.059 1.00 0.00 C ATOM 80 CG GLN A 6 9.899 4.155 6.169 1.00 0.00 C ATOM 81 CD GLN A 6 10.302 4.627 4.766 1.00 0.00 C ATOM 82 OE1 GLN A 6 11.356 4.276 4.276 1.00 0.00 O ATOM 83 NE2 GLN A 6 9.504 5.413 4.092 1.00 0.00 N ATOM 0 H GLN A 6 10.441 1.972 7.911 1.00 0.00 H new ATOM 0 HA GLN A 6 7.996 3.451 7.881 1.00 0.00 H new ATOM 0 HB2 GLN A 6 9.595 2.074 5.673 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.205 3.092 5.350 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.365 4.949 6.691 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.789 3.929 6.757 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.618 5.711 4.499 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.768 5.729 3.159 1.00 0.00 H new ATOM 92 N LEU A 7 7.738 0.267 6.880 1.00 0.00 N ATOM 93 CA LEU A 7 6.748 -0.865 6.727 1.00 0.00 C ATOM 94 C LEU A 7 6.156 -1.277 8.102 1.00 0.00 C ATOM 95 O LEU A 7 5.081 -1.842 8.155 1.00 0.00 O ATOM 96 CB LEU A 7 7.417 -2.082 6.046 1.00 0.00 C ATOM 97 CG LEU A 7 8.644 -2.566 6.847 1.00 0.00 C ATOM 98 CD1 LEU A 7 8.313 -3.879 7.562 1.00 0.00 C ATOM 99 CD2 LEU A 7 9.820 -2.790 5.889 1.00 0.00 C ATOM 0 H LEU A 7 8.703 0.021 6.660 1.00 0.00 H new ATOM 0 HA LEU A 7 5.932 -0.514 6.095 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.695 -2.894 5.956 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.723 -1.814 5.035 1.00 0.00 H new ATOM 0 HG LEU A 7 8.911 -1.812 7.587 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.183 -4.216 8.126 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.477 -3.721 8.244 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.043 -4.636 6.826 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.688 -3.132 6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.548 -3.543 5.149 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.061 -1.855 5.384 1.00 0.00 H new ATOM 111 N MET A 8 6.840 -0.983 9.205 1.00 0.00 N ATOM 112 CA MET A 8 6.307 -1.330 10.572 1.00 0.00 C ATOM 113 C MET A 8 5.238 -0.299 10.991 1.00 0.00 C ATOM 114 O MET A 8 4.210 -0.659 11.535 1.00 0.00 O ATOM 115 CB MET A 8 7.460 -1.312 11.599 1.00 0.00 C ATOM 116 CG MET A 8 7.548 -2.660 12.319 1.00 0.00 C ATOM 117 SD MET A 8 8.283 -3.898 11.218 1.00 0.00 S ATOM 118 CE MET A 8 9.984 -3.779 11.828 1.00 0.00 C ATOM 0 H MET A 8 7.747 -0.516 9.209 1.00 0.00 H new ATOM 0 HA MET A 8 5.862 -2.324 10.539 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.403 -1.099 11.095 1.00 0.00 H new ATOM 0 HB3 MET A 8 7.299 -0.514 12.324 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.149 -2.561 13.223 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.554 -2.982 12.631 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.659 -4.258 11.119 1.00 0.00 H new ATOM 0 HE2 MET A 8 10.258 -2.730 11.939 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.060 -4.278 12.794 1.00 0.00 H new ATOM 128 N HIS A 9 5.485 0.980 10.742 1.00 0.00 N ATOM 129 CA HIS A 9 4.505 2.061 11.120 1.00 0.00 C ATOM 130 C HIS A 9 3.310 2.064 10.147 1.00 0.00 C ATOM 131 O HIS A 9 2.172 2.178 10.570 1.00 0.00 O ATOM 132 CB HIS A 9 5.208 3.429 11.079 1.00 0.00 C ATOM 133 CG HIS A 9 6.076 3.604 12.302 1.00 0.00 C ATOM 134 ND1 HIS A 9 6.028 4.748 13.083 1.00 0.00 N ATOM 135 CD2 HIS A 9 7.021 2.793 12.887 1.00 0.00 C ATOM 136 CE1 HIS A 9 6.918 4.595 14.081 1.00 0.00 C ATOM 137 NE2 HIS A 9 7.549 3.421 14.009 1.00 0.00 N ATOM 0 H HIS A 9 6.333 1.319 10.288 1.00 0.00 H new ATOM 0 HA HIS A 9 4.137 1.868 12.128 1.00 0.00 H new ATOM 0 HB2 HIS A 9 5.816 3.507 10.178 1.00 0.00 H new ATOM 0 HB3 HIS A 9 4.466 4.226 11.033 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.309 1.816 12.528 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.100 5.333 14.848 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.265 3.062 14.641 1.00 0.00 H new ATOM 145 N ASN A 10 3.564 1.932 8.854 1.00 0.00 N ATOM 146 CA ASN A 10 2.449 1.919 7.837 1.00 0.00 C ATOM 147 C ASN A 10 1.767 0.533 7.827 1.00 0.00 C ATOM 148 O ASN A 10 0.556 0.447 7.708 1.00 0.00 O ATOM 149 CB ASN A 10 3.004 2.231 6.437 1.00 0.00 C ATOM 150 CG ASN A 10 3.815 3.540 6.448 1.00 0.00 C ATOM 151 OD1 ASN A 10 3.451 4.501 7.098 1.00 0.00 O ATOM 152 ND2 ASN A 10 4.910 3.617 5.753 1.00 0.00 N ATOM 0 H ASN A 10 4.500 1.833 8.461 1.00 0.00 H new ATOM 0 HA ASN A 10 1.718 2.681 8.107 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.636 1.409 6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.182 2.313 5.725 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.456 4.478 5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.223 2.816 5.205 1.00 0.00 H new ATOM 159 N LEU A 11 2.545 -0.539 7.966 1.00 0.00 N ATOM 160 CA LEU A 11 1.998 -1.948 7.995 1.00 0.00 C ATOM 161 C LEU A 11 1.402 -2.366 6.628 1.00 0.00 C ATOM 162 O LEU A 11 1.624 -1.717 5.618 1.00 0.00 O ATOM 163 CB LEU A 11 0.961 -2.078 9.135 1.00 0.00 C ATOM 164 CG LEU A 11 1.237 -3.349 9.957 1.00 0.00 C ATOM 165 CD1 LEU A 11 2.309 -3.065 11.014 1.00 0.00 C ATOM 166 CD2 LEU A 11 -0.052 -3.797 10.650 1.00 0.00 C ATOM 0 H LEU A 11 3.559 -0.488 8.062 1.00 0.00 H new ATOM 0 HA LEU A 11 2.822 -2.635 8.191 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.006 -1.201 9.780 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.046 -2.116 8.719 1.00 0.00 H new ATOM 0 HG LEU A 11 1.590 -4.136 9.291 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.499 -3.970 11.592 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.229 -2.748 10.523 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.963 -2.275 11.680 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.142 -4.697 11.233 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.403 -3.005 11.312 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.814 -4.008 9.900 1.00 0.00 H new ATOM 178 N GLY A 12 0.694 -3.489 6.591 1.00 0.00 N ATOM 179 CA GLY A 12 0.122 -4.012 5.306 1.00 0.00 C ATOM 180 C GLY A 12 1.121 -4.994 4.645 1.00 0.00 C ATOM 181 O GLY A 12 1.011 -5.266 3.465 1.00 0.00 O ATOM 0 H GLY A 12 0.492 -4.064 7.409 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.825 -4.517 5.498 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.090 -3.185 4.629 1.00 0.00 H new ATOM 185 N LYS A 13 2.116 -5.504 5.396 1.00 0.00 N ATOM 186 CA LYS A 13 3.167 -6.431 4.825 1.00 0.00 C ATOM 187 C LYS A 13 4.040 -5.673 3.778 1.00 0.00 C ATOM 188 O LYS A 13 4.681 -6.290 2.942 1.00 0.00 O ATOM 189 CB LYS A 13 2.492 -7.662 4.180 1.00 0.00 C ATOM 190 CG LYS A 13 3.298 -8.931 4.498 1.00 0.00 C ATOM 191 CD LYS A 13 2.599 -9.733 5.607 1.00 0.00 C ATOM 192 CE LYS A 13 1.514 -10.640 5.002 1.00 0.00 C ATOM 193 NZ LYS A 13 0.201 -10.380 5.669 1.00 0.00 N ATOM 0 H LYS A 13 2.232 -5.305 6.390 1.00 0.00 H new ATOM 0 HA LYS A 13 3.815 -6.773 5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.473 -7.765 4.553 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.424 -7.526 3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.396 -9.543 3.602 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.306 -8.662 4.813 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.330 -10.337 6.145 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.152 -9.052 6.332 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.430 -10.456 3.931 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.793 -11.687 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.527 -10.997 5.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.284 -10.577 6.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.068 -9.385 5.530 1.00 0.00 H new ATOM 207 N HIS A 14 4.053 -4.337 3.831 1.00 0.00 N ATOM 208 CA HIS A 14 4.838 -3.487 2.867 1.00 0.00 C ATOM 209 C HIS A 14 4.615 -1.990 3.269 1.00 0.00 C ATOM 210 O HIS A 14 4.574 -1.682 4.450 1.00 0.00 O ATOM 211 CB HIS A 14 4.340 -3.785 1.415 1.00 0.00 C ATOM 212 CG HIS A 14 2.857 -3.463 1.244 1.00 0.00 C ATOM 213 ND1 HIS A 14 1.918 -2.899 2.085 1.00 0.00 N flip ATOM 214 CD2 HIS A 14 2.190 -3.709 0.057 1.00 0.00 C flip ATOM 215 CE1 HIS A 14 0.700 -2.798 1.428 1.00 0.00 C flip ATOM 216 NE2 HIS A 14 0.917 -3.299 0.211 1.00 0.00 N flip ATOM 0 H HIS A 14 3.534 -3.799 4.525 1.00 0.00 H new ATOM 0 HA HIS A 14 5.905 -3.705 2.902 1.00 0.00 H new ATOM 0 HB2 HIS A 14 4.923 -3.199 0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.513 -4.835 1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.614 -4.150 -0.833 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.225 -2.399 1.818 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.204 -3.364 -0.516 1.00 0.00 H new ATOM 224 N LEU A 15 4.428 -1.087 2.301 1.00 0.00 N ATOM 225 CA LEU A 15 4.148 0.366 2.567 1.00 0.00 C ATOM 226 C LEU A 15 5.360 1.104 3.148 1.00 0.00 C ATOM 227 O LEU A 15 6.029 0.641 4.057 1.00 0.00 O ATOM 228 CB LEU A 15 2.911 0.525 3.476 1.00 0.00 C ATOM 229 CG LEU A 15 1.664 0.659 2.594 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.415 0.243 3.370 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.505 2.106 2.143 1.00 0.00 C ATOM 0 H LEU A 15 4.462 -1.321 1.309 1.00 0.00 H new ATOM 0 HA LEU A 15 3.935 0.831 1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.815 -0.336 4.137 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.020 1.404 4.112 1.00 0.00 H new ATOM 0 HG LEU A 15 1.783 0.009 1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.461 0.344 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.514 -0.795 3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.301 0.883 4.245 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.618 2.196 1.517 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.400 2.750 3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.384 2.408 1.573 1.00 0.00 H new ATOM 243 N ASN A 16 5.632 2.272 2.602 1.00 0.00 N ATOM 244 CA ASN A 16 6.799 3.104 3.078 1.00 0.00 C ATOM 245 C ASN A 16 6.512 4.609 2.857 1.00 0.00 C ATOM 246 O ASN A 16 6.418 5.360 3.811 1.00 0.00 O ATOM 247 CB ASN A 16 8.112 2.681 2.362 1.00 0.00 C ATOM 248 CG ASN A 16 7.884 2.386 0.865 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.986 3.271 0.039 1.00 0.00 O ATOM 250 ND2 ASN A 16 7.574 1.181 0.477 1.00 0.00 N ATOM 0 H ASN A 16 5.094 2.689 1.842 1.00 0.00 H new ATOM 0 HA ASN A 16 6.931 2.931 4.146 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.854 3.473 2.467 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.521 1.795 2.848 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.419 0.988 -0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.486 0.431 1.163 1.00 0.00 H new ATOM 257 N SER A 17 6.366 5.039 1.613 1.00 0.00 N ATOM 258 CA SER A 17 6.076 6.481 1.295 1.00 0.00 C ATOM 259 C SER A 17 5.333 6.525 -0.051 1.00 0.00 C ATOM 260 O SER A 17 4.172 6.896 -0.099 1.00 0.00 O ATOM 261 CB SER A 17 7.388 7.277 1.206 1.00 0.00 C ATOM 262 OG SER A 17 7.837 7.595 2.517 1.00 0.00 O ATOM 0 H SER A 17 6.438 4.436 0.793 1.00 0.00 H new ATOM 0 HA SER A 17 5.464 6.928 2.079 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.145 6.694 0.682 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.234 8.190 0.631 1.00 0.00 H new ATOM 0 HG SER A 17 7.406 6.999 3.164 1.00 0.00 H new ATOM 268 N MET A 18 5.977 6.085 -1.136 1.00 0.00 N ATOM 269 CA MET A 18 5.282 6.033 -2.470 1.00 0.00 C ATOM 270 C MET A 18 4.281 4.869 -2.442 1.00 0.00 C ATOM 271 O MET A 18 3.188 4.992 -2.954 1.00 0.00 O ATOM 272 CB MET A 18 6.281 5.842 -3.615 1.00 0.00 C ATOM 273 CG MET A 18 5.706 6.499 -4.875 1.00 0.00 C ATOM 274 SD MET A 18 6.871 6.314 -6.246 1.00 0.00 S ATOM 275 CE MET A 18 5.888 7.175 -7.500 1.00 0.00 C ATOM 0 H MET A 18 6.945 5.765 -1.143 1.00 0.00 H new ATOM 0 HA MET A 18 4.767 6.978 -2.645 1.00 0.00 H new ATOM 0 HB2 MET A 18 7.241 6.290 -3.359 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.460 4.781 -3.789 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.751 6.040 -5.132 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.513 7.556 -4.690 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.429 7.180 -8.446 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.934 6.663 -7.630 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.708 8.201 -7.180 1.00 0.00 H new ATOM 285 N GLU A 19 4.620 3.766 -1.769 1.00 0.00 N ATOM 286 CA GLU A 19 3.643 2.631 -1.616 1.00 0.00 C ATOM 287 C GLU A 19 2.401 3.158 -0.853 1.00 0.00 C ATOM 288 O GLU A 19 1.307 2.644 -1.014 1.00 0.00 O ATOM 289 CB GLU A 19 4.286 1.491 -0.817 1.00 0.00 C ATOM 290 CG GLU A 19 4.923 0.483 -1.777 1.00 0.00 C ATOM 291 CD GLU A 19 4.948 -0.903 -1.126 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.903 -1.193 -0.423 1.00 0.00 O ATOM 293 OE2 GLU A 19 4.007 -1.650 -1.334 1.00 0.00 O ATOM 0 H GLU A 19 5.527 3.615 -1.327 1.00 0.00 H new ATOM 0 HA GLU A 19 3.356 2.254 -2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.041 1.890 -0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.535 0.997 -0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.359 0.448 -2.709 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.936 0.796 -2.029 1.00 0.00 H new ATOM 300 N ARG A 20 2.572 4.224 -0.058 1.00 0.00 N ATOM 301 CA ARG A 20 1.437 4.854 0.694 1.00 0.00 C ATOM 302 C ARG A 20 0.727 5.944 -0.172 1.00 0.00 C ATOM 303 O ARG A 20 0.090 6.853 0.342 1.00 0.00 O ATOM 304 CB ARG A 20 1.996 5.489 1.959 1.00 0.00 C ATOM 305 CG ARG A 20 1.001 5.320 3.111 1.00 0.00 C ATOM 306 CD ARG A 20 1.744 4.902 4.381 1.00 0.00 C ATOM 307 NE ARG A 20 1.343 5.800 5.502 1.00 0.00 N ATOM 308 CZ ARG A 20 0.343 5.470 6.284 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.893 5.624 5.867 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.581 4.984 7.477 1.00 0.00 N ATOM 0 H ARG A 20 3.473 4.678 0.091 1.00 0.00 H new ATOM 0 HA ARG A 20 0.700 4.089 0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.948 5.026 2.218 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.192 6.548 1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.467 6.255 3.282 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.255 4.569 2.852 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.512 3.866 4.628 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.821 4.958 4.222 1.00 0.00 H new ATOM 0 HE ARG A 20 1.847 6.672 5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.074 6.000 4.936 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.672 5.368 6.474 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.542 4.863 7.796 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.195 4.727 8.087 1.00 0.00 H new ATOM 324 N VAL A 21 0.780 5.791 -1.473 1.00 0.00 N ATOM 325 CA VAL A 21 0.067 6.704 -2.429 1.00 0.00 C ATOM 326 C VAL A 21 -0.859 5.834 -3.329 1.00 0.00 C ATOM 327 O VAL A 21 -1.963 6.229 -3.642 1.00 0.00 O ATOM 328 CB VAL A 21 1.091 7.535 -3.264 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.504 6.820 -4.564 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.457 8.881 -3.621 1.00 0.00 C ATOM 0 H VAL A 21 1.306 5.045 -1.929 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.543 7.426 -1.887 1.00 0.00 H new ATOM 0 HB VAL A 21 1.987 7.666 -2.658 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.217 7.439 -5.109 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.965 5.862 -4.322 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.622 6.652 -5.183 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.163 9.472 -4.205 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.447 8.713 -4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.204 9.418 -2.707 1.00 0.00 H new ATOM 340 N GLU A 22 -0.406 4.649 -3.725 1.00 0.00 N ATOM 341 CA GLU A 22 -1.222 3.721 -4.571 1.00 0.00 C ATOM 342 C GLU A 22 -2.167 2.893 -3.683 1.00 0.00 C ATOM 343 O GLU A 22 -3.298 2.636 -4.058 1.00 0.00 O ATOM 344 CB GLU A 22 -0.264 2.783 -5.299 1.00 0.00 C ATOM 345 CG GLU A 22 -0.734 2.529 -6.750 1.00 0.00 C ATOM 346 CD GLU A 22 -1.015 3.856 -7.484 1.00 0.00 C ATOM 347 OE1 GLU A 22 -0.072 4.592 -7.739 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.173 4.114 -7.772 1.00 0.00 O ATOM 0 H GLU A 22 0.518 4.289 -3.485 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.819 4.291 -5.282 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.737 3.214 -5.307 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.199 1.836 -4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.028 1.966 -7.289 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.636 1.917 -6.741 1.00 0.00 H new ATOM 355 N TRP A 23 -1.702 2.501 -2.501 1.00 0.00 N ATOM 356 CA TRP A 23 -2.538 1.716 -1.513 1.00 0.00 C ATOM 357 C TRP A 23 -3.912 2.412 -1.311 1.00 0.00 C ATOM 358 O TRP A 23 -4.935 1.770 -1.181 1.00 0.00 O ATOM 359 CB TRP A 23 -1.746 1.677 -0.164 1.00 0.00 C ATOM 360 CG TRP A 23 -1.945 2.939 0.626 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.405 4.094 0.330 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.777 3.178 1.776 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.807 5.038 1.265 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.647 4.503 2.189 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.586 2.357 2.480 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.317 4.995 3.308 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.283 2.806 3.611 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.140 4.134 4.035 1.00 0.00 C ATOM 0 H TRP A 23 -0.756 2.699 -2.176 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.725 0.706 -1.877 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.073 0.821 0.427 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.684 1.537 -0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.751 4.283 -0.508 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.508 6.013 1.259 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.699 1.330 2.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.201 6.026 3.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.928 2.131 4.153 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.660 4.487 4.913 1.00 0.00 H new ATOM 379 N LEU A 24 -3.880 3.731 -1.265 1.00 0.00 N ATOM 380 CA LEU A 24 -5.070 4.572 -1.045 1.00 0.00 C ATOM 381 C LEU A 24 -5.874 4.738 -2.339 1.00 0.00 C ATOM 382 O LEU A 24 -7.089 4.850 -2.283 1.00 0.00 O ATOM 383 CB LEU A 24 -4.592 5.902 -0.437 1.00 0.00 C ATOM 384 CG LEU A 24 -4.126 6.896 -1.519 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.319 7.698 -2.069 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.101 7.855 -0.917 1.00 0.00 C ATOM 0 H LEU A 24 -3.020 4.268 -1.380 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.763 4.103 -0.346 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.401 6.348 0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.773 5.710 0.256 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.675 6.337 -2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.969 8.394 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.046 7.014 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.788 8.255 -1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.770 8.559 -1.680 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.556 8.402 -0.091 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.245 7.289 -0.549 1.00 0.00 H new ATOM 398 N ARG A 25 -5.227 4.681 -3.499 1.00 0.00 N ATOM 399 CA ARG A 25 -5.980 4.745 -4.792 1.00 0.00 C ATOM 400 C ARG A 25 -6.944 3.521 -4.833 1.00 0.00 C ATOM 401 O ARG A 25 -8.041 3.607 -5.355 1.00 0.00 O ATOM 402 CB ARG A 25 -4.996 4.685 -5.980 1.00 0.00 C ATOM 403 CG ARG A 25 -5.011 6.015 -6.749 1.00 0.00 C ATOM 404 CD ARG A 25 -4.156 7.061 -6.019 1.00 0.00 C ATOM 405 NE ARG A 25 -2.708 6.833 -6.320 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.090 7.557 -7.213 1.00 0.00 C ATOM 407 NH1 ARG A 25 -1.590 8.722 -6.876 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.964 7.112 -8.438 1.00 0.00 N ATOM 0 H ARG A 25 -4.215 4.593 -3.594 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.541 5.677 -4.865 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.989 4.477 -5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.269 3.868 -6.647 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.629 5.864 -7.759 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.035 6.376 -6.846 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.448 8.064 -6.330 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.328 6.998 -4.944 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.198 6.104 -5.822 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.685 9.060 -5.918 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.106 9.290 -7.572 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.348 6.202 -8.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.482 7.675 -9.138 1.00 0.00 H new ATOM 422 N LYS A 26 -6.528 2.398 -4.232 1.00 0.00 N ATOM 423 CA LYS A 26 -7.376 1.162 -4.154 1.00 0.00 C ATOM 424 C LYS A 26 -7.891 0.937 -2.688 1.00 0.00 C ATOM 425 O LYS A 26 -8.428 -0.116 -2.382 1.00 0.00 O ATOM 426 CB LYS A 26 -6.513 -0.032 -4.600 1.00 0.00 C ATOM 427 CG LYS A 26 -7.398 -1.204 -5.049 1.00 0.00 C ATOM 428 CD LYS A 26 -6.554 -2.483 -5.158 1.00 0.00 C ATOM 429 CE LYS A 26 -6.162 -2.978 -3.756 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.016 -4.466 -3.764 1.00 0.00 N ATOM 0 H LYS A 26 -5.614 2.302 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.247 1.266 -4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.859 0.271 -5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.870 -0.349 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.209 -1.353 -4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.857 -0.977 -6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.117 -3.256 -5.681 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.658 -2.288 -5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.226 -2.514 -3.445 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.920 -2.682 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.801 -4.799 -2.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.903 -4.900 -4.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.242 -4.735 -4.405 1.00 0.00 H new ATOM 444 N LYS A 27 -7.740 1.921 -1.787 1.00 0.00 N ATOM 445 CA LYS A 27 -8.220 1.782 -0.351 1.00 0.00 C ATOM 446 C LYS A 27 -9.735 1.513 -0.332 1.00 0.00 C ATOM 447 O LYS A 27 -10.189 0.622 0.355 1.00 0.00 O ATOM 448 CB LYS A 27 -7.958 3.089 0.434 1.00 0.00 C ATOM 449 CG LYS A 27 -6.675 2.999 1.291 1.00 0.00 C ATOM 450 CD LYS A 27 -6.286 4.357 1.951 1.00 0.00 C ATOM 451 CE LYS A 27 -7.215 5.539 1.602 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.542 5.411 2.295 1.00 0.00 N ATOM 0 H LYS A 27 -7.300 2.817 -1.996 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.678 0.956 0.110 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.870 3.921 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.811 3.303 1.078 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.817 2.250 2.070 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.851 2.656 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.276 4.229 3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.270 4.612 1.651 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.740 6.476 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.367 5.579 0.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.304 5.400 1.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.564 4.527 2.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.678 6.218 2.937 1.00 0.00 H new ATOM 466 N LEU A 28 -10.510 2.289 -1.087 1.00 0.00 N ATOM 467 CA LEU A 28 -12.004 2.103 -1.134 1.00 0.00 C ATOM 468 C LEU A 28 -12.346 0.738 -1.758 1.00 0.00 C ATOM 469 O LEU A 28 -13.142 0.000 -1.209 1.00 0.00 O ATOM 470 CB LEU A 28 -12.638 3.229 -1.969 1.00 0.00 C ATOM 471 CG LEU A 28 -14.124 3.383 -1.604 1.00 0.00 C ATOM 472 CD1 LEU A 28 -14.499 4.867 -1.584 1.00 0.00 C ATOM 473 CD2 LEU A 28 -14.989 2.657 -2.641 1.00 0.00 C ATOM 0 H LEU A 28 -10.160 3.046 -1.674 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.400 2.138 -0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.112 4.167 -1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.537 3.006 -3.031 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.296 2.950 -0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.553 4.973 -1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -13.890 5.386 -0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.322 5.300 -2.568 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -16.041 2.768 -2.379 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.813 3.087 -3.627 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.729 1.599 -2.655 1.00 0.00 H new ATOM 485 N GLN A 29 -11.733 0.401 -2.889 1.00 0.00 N ATOM 486 CA GLN A 29 -11.993 -0.926 -3.568 1.00 0.00 C ATOM 487 C GLN A 29 -11.735 -2.083 -2.583 1.00 0.00 C ATOM 488 O GLN A 29 -12.499 -3.032 -2.528 1.00 0.00 O ATOM 489 CB GLN A 29 -11.066 -1.082 -4.785 1.00 0.00 C ATOM 490 CG GLN A 29 -11.493 -0.120 -5.906 1.00 0.00 C ATOM 491 CD GLN A 29 -10.520 1.066 -5.972 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.622 1.993 -5.195 1.00 0.00 O ATOM 493 NE2 GLN A 29 -9.572 1.075 -6.869 1.00 0.00 N ATOM 0 H GLN A 29 -11.059 0.996 -3.371 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.032 -0.953 -3.895 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.035 -0.878 -4.494 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.098 -2.110 -5.146 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.507 -0.644 -6.862 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.506 0.239 -5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.482 0.298 -7.524 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.921 1.859 -6.915 1.00 0.00 H new ATOM 502 N ASP A 30 -10.667 -1.992 -1.802 1.00 0.00 N ATOM 503 CA ASP A 30 -10.338 -3.059 -0.803 1.00 0.00 C ATOM 504 C ASP A 30 -10.525 -2.497 0.629 1.00 0.00 C ATOM 505 O ASP A 30 -9.671 -2.654 1.492 1.00 0.00 O ATOM 506 CB ASP A 30 -8.884 -3.512 -1.041 1.00 0.00 C ATOM 507 CG ASP A 30 -8.825 -4.492 -2.224 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.096 -4.072 -3.342 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.491 -5.641 -1.996 1.00 0.00 O ATOM 0 H ASP A 30 -10.009 -1.213 -1.822 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.001 -3.917 -0.916 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.253 -2.646 -1.244 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.492 -3.989 -0.143 1.00 0.00 H new ATOM 514 N VAL A 31 -11.654 -1.847 0.882 1.00 0.00 N ATOM 515 CA VAL A 31 -11.932 -1.268 2.246 1.00 0.00 C ATOM 516 C VAL A 31 -12.669 -2.309 3.126 1.00 0.00 C ATOM 517 O VAL A 31 -12.410 -2.407 4.315 1.00 0.00 O ATOM 518 CB VAL A 31 -12.762 0.041 2.102 1.00 0.00 C ATOM 519 CG1 VAL A 31 -14.222 -0.243 1.705 1.00 0.00 C ATOM 520 CG2 VAL A 31 -12.739 0.811 3.427 1.00 0.00 C ATOM 0 H VAL A 31 -12.394 -1.695 0.197 1.00 0.00 H new ATOM 0 HA VAL A 31 -10.990 -1.022 2.737 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.308 0.635 1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.764 0.698 1.616 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.244 -0.767 0.749 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -14.693 -0.862 2.469 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.320 1.727 3.325 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.170 0.193 4.214 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.710 1.061 3.685 1.00 0.00 H new ATOM 530 N HIS A 32 -13.579 -3.077 2.543 1.00 0.00 N ATOM 531 CA HIS A 32 -14.348 -4.116 3.315 1.00 0.00 C ATOM 532 C HIS A 32 -15.126 -5.014 2.334 1.00 0.00 C ATOM 533 O HIS A 32 -15.036 -6.228 2.396 1.00 0.00 O ATOM 534 CB HIS A 32 -15.340 -3.423 4.272 1.00 0.00 C ATOM 535 CG HIS A 32 -15.373 -4.153 5.588 1.00 0.00 C ATOM 536 ND1 HIS A 32 -14.408 -3.959 6.565 1.00 0.00 N ATOM 537 CD2 HIS A 32 -16.247 -5.077 6.103 1.00 0.00 C ATOM 538 CE1 HIS A 32 -14.724 -4.750 7.608 1.00 0.00 C ATOM 539 NE2 HIS A 32 -15.835 -5.454 7.377 1.00 0.00 N ATOM 0 H HIS A 32 -13.820 -3.023 1.553 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.652 -4.724 3.893 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -15.044 -2.386 4.428 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -16.336 -3.407 3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -17.123 -5.455 5.596 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.149 -4.808 8.520 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -16.285 -6.124 8.001 1.00 0.00 H new ATOM 547 N ASN A 33 -15.892 -4.409 1.440 1.00 0.00 N ATOM 548 CA ASN A 33 -16.704 -5.187 0.435 1.00 0.00 C ATOM 549 C ASN A 33 -16.512 -4.583 -0.972 1.00 0.00 C ATOM 550 O ASN A 33 -16.250 -5.305 -1.919 1.00 0.00 O ATOM 551 CB ASN A 33 -18.218 -5.187 0.800 1.00 0.00 C ATOM 552 CG ASN A 33 -18.541 -4.214 1.953 1.00 0.00 C ATOM 553 OD1 ASN A 33 -18.584 -4.611 3.099 1.00 0.00 O ATOM 554 ND2 ASN A 33 -18.760 -2.951 1.698 1.00 0.00 N ATOM 0 H ASN A 33 -15.988 -3.396 1.365 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.352 -6.219 0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -18.802 -4.912 -0.079 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.522 -6.195 1.082 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -18.966 -2.305 2.460 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -18.725 -2.611 0.737 1.00 0.00 H new ATOM 561 N PHE A 34 -16.646 -3.272 -1.113 1.00 0.00 N ATOM 562 CA PHE A 34 -16.479 -2.601 -2.456 1.00 0.00 C ATOM 563 C PHE A 34 -15.908 -1.171 -2.295 1.00 0.00 C ATOM 564 O PHE A 34 -15.293 -0.702 -3.236 1.00 0.00 O ATOM 565 CB PHE A 34 -17.835 -2.544 -3.212 1.00 0.00 C ATOM 566 CG PHE A 34 -18.988 -2.211 -2.275 1.00 0.00 C ATOM 567 CD1 PHE A 34 -19.199 -0.891 -1.853 1.00 0.00 C ATOM 568 CD2 PHE A 34 -19.841 -3.229 -1.828 1.00 0.00 C ATOM 569 CE1 PHE A 34 -20.258 -0.593 -0.988 1.00 0.00 C ATOM 570 CE2 PHE A 34 -20.899 -2.930 -0.963 1.00 0.00 C ATOM 571 CZ PHE A 34 -21.107 -1.613 -0.543 1.00 0.00 C ATOM 572 OXT PHE A 34 -16.092 -0.568 -1.242 1.00 0.00 O ATOM 0 H PHE A 34 -16.866 -2.635 -0.347 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.773 -3.194 -3.038 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -17.780 -1.795 -4.002 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -18.023 -3.503 -3.694 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -18.544 -0.104 -2.196 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -19.681 -4.247 -2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -20.420 0.424 -0.664 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -21.555 -3.716 -0.620 1.00 0.00 H new ATOM 0 HZ PHE A 34 -21.923 -1.382 0.125 1.00 0.00 H new TER 582 PHE A 34