USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 312 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 28 GLN : amide:sc= -0.576 X(o=-0.99,f=-0.69) USER MOD Set 1.2: A 32 ASN : amide:sc= -0.41 X(o=-0.99,f=-1.5) USER MOD Single : A 1 VAL N :NH3+ -163:sc= -0.0647 (180deg=-0.458) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc=-0.00663 X(o=-0.0066,f=0) USER MOD Single : A 7 MET CE :methyl -136:sc= -0.698 (180deg=-2.51!) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -0.2 X(o=-0.2,f=-0.00086) USER MOD Single : A 12 LYS NZ :NH3+ -166:sc= 0.389 (180deg=0.306) USER MOD Single : A 13 HIS : no HE2:sc= -3.39 K(o=-3.4,f=-4.2!) USER MOD Single : A 15 ASN : amide:sc= 0.639 K(o=0.64,f=-4.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0.665 (180deg=0.605) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0556) USER MOD Single : A 31 HIS : no HE2:sc= 0.375 K(o=0.37,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 19.559 1.851 18.886 1.00 0.00 N ATOM 2 CA VAL A 1 18.593 1.164 17.962 1.00 0.00 C ATOM 3 C VAL A 1 17.444 2.133 17.609 1.00 0.00 C ATOM 4 O VAL A 1 16.897 2.797 18.477 1.00 0.00 O ATOM 5 CB VAL A 1 18.016 -0.113 18.627 1.00 0.00 C ATOM 6 CG1 VAL A 1 17.074 -0.837 17.651 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.153 -1.069 19.013 1.00 0.00 C ATOM 0 H1 VAL A 1 20.459 1.330 18.898 1.00 0.00 H new ATOM 0 H2 VAL A 1 19.726 2.822 18.554 1.00 0.00 H new ATOM 0 H3 VAL A 1 19.162 1.877 19.847 1.00 0.00 H new ATOM 0 HA VAL A 1 19.121 0.873 17.054 1.00 0.00 H new ATOM 0 HB VAL A 1 17.466 0.184 19.520 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.674 -1.732 18.128 1.00 0.00 H new ATOM 0 HG12 VAL A 1 16.253 -0.174 17.378 1.00 0.00 H new ATOM 0 HG13 VAL A 1 17.626 -1.119 16.754 1.00 0.00 H new ATOM 0 HG21 VAL A 1 18.735 -1.962 19.479 1.00 0.00 H new ATOM 0 HG22 VAL A 1 19.709 -1.352 18.119 1.00 0.00 H new ATOM 0 HG23 VAL A 1 19.823 -0.573 19.715 1.00 0.00 H new ATOM 19 N SER A 2 17.085 2.207 16.340 1.00 0.00 N ATOM 20 CA SER A 2 15.975 3.119 15.893 1.00 0.00 C ATOM 21 C SER A 2 14.989 2.347 14.995 1.00 0.00 C ATOM 22 O SER A 2 15.321 1.307 14.445 1.00 0.00 O ATOM 23 CB SER A 2 16.568 4.294 15.106 1.00 0.00 C ATOM 24 OG SER A 2 17.302 5.132 15.991 1.00 0.00 O ATOM 0 H SER A 2 17.519 1.669 15.590 1.00 0.00 H new ATOM 0 HA SER A 2 15.444 3.493 16.768 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.219 3.924 14.314 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.772 4.863 14.625 1.00 0.00 H new ATOM 0 HG SER A 2 17.683 5.883 15.490 1.00 0.00 H new ATOM 30 N GLU A 3 13.783 2.867 14.836 1.00 0.00 N ATOM 31 CA GLU A 3 12.756 2.196 13.968 1.00 0.00 C ATOM 32 C GLU A 3 12.587 3.012 12.660 1.00 0.00 C ATOM 33 O GLU A 3 11.485 3.315 12.227 1.00 0.00 O ATOM 34 CB GLU A 3 11.427 2.096 14.749 1.00 0.00 C ATOM 35 CG GLU A 3 10.881 0.659 14.669 1.00 0.00 C ATOM 36 CD GLU A 3 10.143 0.441 13.340 1.00 0.00 C ATOM 37 OE1 GLU A 3 10.810 0.239 12.339 1.00 0.00 O ATOM 38 OE2 GLU A 3 8.926 0.477 13.347 1.00 0.00 O ATOM 0 H GLU A 3 13.469 3.733 15.275 1.00 0.00 H new ATOM 0 HA GLU A 3 13.073 1.188 13.702 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.585 2.377 15.790 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.699 2.795 14.337 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.701 -0.054 14.759 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.204 0.473 15.503 1.00 0.00 H new ATOM 45 N ILE A 4 13.696 3.361 12.032 1.00 0.00 N ATOM 46 CA ILE A 4 13.661 4.155 10.752 1.00 0.00 C ATOM 47 C ILE A 4 13.726 3.186 9.548 1.00 0.00 C ATOM 48 O ILE A 4 14.299 2.113 9.648 1.00 0.00 O ATOM 49 CB ILE A 4 14.862 5.133 10.715 1.00 0.00 C ATOM 50 CG1 ILE A 4 14.852 6.033 11.969 1.00 0.00 C ATOM 51 CG2 ILE A 4 14.786 6.024 9.466 1.00 0.00 C ATOM 52 CD1 ILE A 4 16.288 6.392 12.362 1.00 0.00 C ATOM 0 H ILE A 4 14.634 3.126 12.357 1.00 0.00 H new ATOM 0 HA ILE A 4 12.736 4.730 10.700 1.00 0.00 H new ATOM 0 HB ILE A 4 15.780 4.546 10.689 1.00 0.00 H new ATOM 0 HG12 ILE A 4 14.282 6.941 11.772 1.00 0.00 H new ATOM 0 HG13 ILE A 4 14.358 5.519 12.793 1.00 0.00 H new ATOM 0 HG21 ILE A 4 15.636 6.706 9.453 1.00 0.00 H new ATOM 0 HG22 ILE A 4 14.808 5.400 8.572 1.00 0.00 H new ATOM 0 HG23 ILE A 4 13.860 6.599 9.485 1.00 0.00 H new ATOM 0 HD11 ILE A 4 16.275 7.027 13.248 1.00 0.00 H new ATOM 0 HD12 ILE A 4 16.845 5.480 12.578 1.00 0.00 H new ATOM 0 HD13 ILE A 4 16.768 6.924 11.541 1.00 0.00 H new ATOM 64 N GLN A 5 13.133 3.578 8.418 1.00 0.00 N ATOM 65 CA GLN A 5 13.111 2.739 7.149 1.00 0.00 C ATOM 66 C GLN A 5 12.110 1.576 7.282 1.00 0.00 C ATOM 67 O GLN A 5 11.154 1.518 6.532 1.00 0.00 O ATOM 68 CB GLN A 5 14.511 2.194 6.781 1.00 0.00 C ATOM 69 CG GLN A 5 15.457 3.352 6.426 1.00 0.00 C ATOM 70 CD GLN A 5 15.264 3.752 4.957 1.00 0.00 C ATOM 71 OE1 GLN A 5 15.883 3.189 4.078 1.00 0.00 O ATOM 72 NE2 GLN A 5 14.427 4.707 4.651 1.00 0.00 N ATOM 0 H GLN A 5 12.650 4.472 8.324 1.00 0.00 H new ATOM 0 HA GLN A 5 12.792 3.397 6.341 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.919 1.625 7.617 1.00 0.00 H new ATOM 0 HB3 GLN A 5 14.432 1.508 5.937 1.00 0.00 H new ATOM 0 HG2 GLN A 5 15.259 4.206 7.074 1.00 0.00 H new ATOM 0 HG3 GLN A 5 16.491 3.054 6.598 1.00 0.00 H new ATOM 0 HE21 GLN A 5 13.905 5.183 5.387 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.296 4.977 3.676 1.00 0.00 H new ATOM 81 N LEU A 6 12.319 0.660 8.222 1.00 0.00 N ATOM 82 CA LEU A 6 11.376 -0.505 8.413 1.00 0.00 C ATOM 83 C LEU A 6 9.951 0.006 8.733 1.00 0.00 C ATOM 84 O LEU A 6 8.985 -0.487 8.169 1.00 0.00 O ATOM 85 CB LEU A 6 11.894 -1.395 9.558 1.00 0.00 C ATOM 86 CG LEU A 6 11.085 -2.705 9.628 1.00 0.00 C ATOM 87 CD1 LEU A 6 12.025 -3.907 9.495 1.00 0.00 C ATOM 88 CD2 LEU A 6 10.349 -2.781 10.970 1.00 0.00 C ATOM 0 H LEU A 6 13.109 0.674 8.867 1.00 0.00 H new ATOM 0 HA LEU A 6 11.332 -1.089 7.494 1.00 0.00 H new ATOM 0 HB2 LEU A 6 12.949 -1.620 9.404 1.00 0.00 H new ATOM 0 HB3 LEU A 6 11.817 -0.861 10.505 1.00 0.00 H new ATOM 0 HG LEU A 6 10.362 -2.722 8.812 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.446 -4.829 9.545 1.00 0.00 H new ATOM 0 HD12 LEU A 6 12.546 -3.857 8.539 1.00 0.00 H new ATOM 0 HD13 LEU A 6 12.753 -3.891 10.306 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.777 -3.707 11.019 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.073 -2.758 11.784 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.672 -1.931 11.062 1.00 0.00 H new ATOM 100 N MET A 7 9.821 1.001 9.611 1.00 0.00 N ATOM 101 CA MET A 7 8.466 1.572 9.955 1.00 0.00 C ATOM 102 C MET A 7 7.816 2.152 8.681 1.00 0.00 C ATOM 103 O MET A 7 6.668 1.864 8.388 1.00 0.00 O ATOM 104 CB MET A 7 8.621 2.687 11.004 1.00 0.00 C ATOM 105 CG MET A 7 7.291 2.906 11.737 1.00 0.00 C ATOM 106 SD MET A 7 7.317 4.512 12.575 1.00 0.00 S ATOM 107 CE MET A 7 8.457 4.063 13.908 1.00 0.00 C ATOM 0 H MET A 7 10.602 1.438 10.101 1.00 0.00 H new ATOM 0 HA MET A 7 7.835 0.782 10.361 1.00 0.00 H new ATOM 0 HB2 MET A 7 9.400 2.420 11.718 1.00 0.00 H new ATOM 0 HB3 MET A 7 8.936 3.612 10.520 1.00 0.00 H new ATOM 0 HG2 MET A 7 6.463 2.867 11.029 1.00 0.00 H new ATOM 0 HG3 MET A 7 7.128 2.109 12.462 1.00 0.00 H new ATOM 0 HE1 MET A 7 8.083 4.455 14.854 1.00 0.00 H new ATOM 0 HE2 MET A 7 8.534 2.978 13.971 1.00 0.00 H new ATOM 0 HE3 MET A 7 9.441 4.485 13.703 1.00 0.00 H new ATOM 117 N HIS A 8 8.564 2.939 7.914 1.00 0.00 N ATOM 118 CA HIS A 8 8.029 3.524 6.632 1.00 0.00 C ATOM 119 C HIS A 8 7.713 2.390 5.627 1.00 0.00 C ATOM 120 O HIS A 8 6.747 2.473 4.888 1.00 0.00 O ATOM 121 CB HIS A 8 9.077 4.474 6.025 1.00 0.00 C ATOM 122 CG HIS A 8 8.477 5.221 4.861 1.00 0.00 C ATOM 123 ND1 HIS A 8 7.666 6.331 5.031 1.00 0.00 N ATOM 124 CD2 HIS A 8 8.550 5.014 3.505 1.00 0.00 C ATOM 125 CE1 HIS A 8 7.285 6.745 3.810 1.00 0.00 C ATOM 126 NE2 HIS A 8 7.796 5.977 2.844 1.00 0.00 N ATOM 0 H HIS A 8 9.527 3.198 8.129 1.00 0.00 H new ATOM 0 HA HIS A 8 7.114 4.078 6.844 1.00 0.00 H new ATOM 0 HB2 HIS A 8 9.424 5.179 6.781 1.00 0.00 H new ATOM 0 HB3 HIS A 8 9.947 3.907 5.695 1.00 0.00 H new ATOM 0 HD2 HIS A 8 9.108 4.224 3.025 1.00 0.00 H new ATOM 0 HE1 HIS A 8 6.644 7.595 3.632 1.00 0.00 H new ATOM 0 HE2 HIS A 8 7.662 6.076 1.838 1.00 0.00 H new ATOM 134 N ASN A 9 8.520 1.335 5.608 1.00 0.00 N ATOM 135 CA ASN A 9 8.288 0.180 4.670 1.00 0.00 C ATOM 136 C ASN A 9 6.971 -0.569 5.004 1.00 0.00 C ATOM 137 O ASN A 9 6.455 -1.279 4.156 1.00 0.00 O ATOM 138 CB ASN A 9 9.475 -0.796 4.755 1.00 0.00 C ATOM 139 CG ASN A 9 9.937 -1.178 3.343 1.00 0.00 C ATOM 140 OD1 ASN A 9 11.054 -0.894 2.966 1.00 0.00 O ATOM 141 ND2 ASN A 9 9.124 -1.810 2.538 1.00 0.00 N ATOM 0 H ASN A 9 9.336 1.231 6.211 1.00 0.00 H new ATOM 0 HA ASN A 9 8.201 0.576 3.658 1.00 0.00 H new ATOM 0 HB2 ASN A 9 10.297 -0.336 5.304 1.00 0.00 H new ATOM 0 HB3 ASN A 9 9.184 -1.690 5.306 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.430 -2.062 1.598 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.183 -2.052 2.850 1.00 0.00 H new ATOM 148 N LEU A 10 6.423 -0.412 6.216 1.00 0.00 N ATOM 149 CA LEU A 10 5.134 -1.100 6.599 1.00 0.00 C ATOM 150 C LEU A 10 4.031 -0.738 5.582 1.00 0.00 C ATOM 151 O LEU A 10 3.694 0.424 5.407 1.00 0.00 O ATOM 152 CB LEU A 10 4.709 -0.653 8.011 1.00 0.00 C ATOM 153 CG LEU A 10 3.724 -1.667 8.617 1.00 0.00 C ATOM 154 CD1 LEU A 10 3.992 -1.810 10.119 1.00 0.00 C ATOM 155 CD2 LEU A 10 2.283 -1.183 8.406 1.00 0.00 C ATOM 0 H LEU A 10 6.825 0.169 6.952 1.00 0.00 H new ATOM 0 HA LEU A 10 5.285 -2.179 6.595 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.587 -0.561 8.651 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.245 0.332 7.964 1.00 0.00 H new ATOM 0 HG LEU A 10 3.859 -2.631 8.126 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.293 -2.529 10.546 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.013 -2.159 10.275 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.861 -0.843 10.606 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.590 -1.905 8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.149 -0.217 8.892 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.085 -1.083 7.339 1.00 0.00 H new ATOM 167 N GLY A 11 3.497 -1.733 4.894 1.00 0.00 N ATOM 168 CA GLY A 11 2.438 -1.483 3.856 1.00 0.00 C ATOM 169 C GLY A 11 3.015 -1.696 2.443 1.00 0.00 C ATOM 170 O GLY A 11 2.297 -2.092 1.555 1.00 0.00 O ATOM 0 H GLY A 11 3.754 -2.713 5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.595 -2.155 4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.058 -0.466 3.952 1.00 0.00 H new ATOM 174 N LYS A 12 4.298 -1.442 2.233 1.00 0.00 N ATOM 175 CA LYS A 12 4.920 -1.642 0.876 1.00 0.00 C ATOM 176 C LYS A 12 5.503 -3.067 0.770 1.00 0.00 C ATOM 177 O LYS A 12 5.365 -3.715 -0.256 1.00 0.00 O ATOM 178 CB LYS A 12 6.052 -0.624 0.659 1.00 0.00 C ATOM 179 CG LYS A 12 5.489 0.806 0.626 1.00 0.00 C ATOM 180 CD LYS A 12 6.178 1.653 1.706 1.00 0.00 C ATOM 181 CE LYS A 12 5.249 2.789 2.152 1.00 0.00 C ATOM 182 NZ LYS A 12 4.332 2.299 3.227 1.00 0.00 N ATOM 0 H LYS A 12 4.940 -1.103 2.949 1.00 0.00 H new ATOM 0 HA LYS A 12 4.150 -1.501 0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.788 -0.713 1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.569 -0.840 -0.276 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.650 1.249 -0.357 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.412 0.788 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.437 1.027 2.560 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.110 2.065 1.318 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.838 3.630 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.669 3.152 1.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.558 2.981 3.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.937 1.377 2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.862 2.198 4.116 1.00 0.00 H new ATOM 196 N HIS A 13 6.161 -3.546 1.820 1.00 0.00 N ATOM 197 CA HIS A 13 6.782 -4.925 1.802 1.00 0.00 C ATOM 198 C HIS A 13 5.751 -6.015 2.210 1.00 0.00 C ATOM 199 O HIS A 13 5.918 -6.711 3.203 1.00 0.00 O ATOM 200 CB HIS A 13 8.036 -4.968 2.727 1.00 0.00 C ATOM 201 CG HIS A 13 7.742 -4.497 4.147 1.00 0.00 C ATOM 202 ND1 HIS A 13 8.760 -4.142 5.018 1.00 0.00 N ATOM 203 CD2 HIS A 13 6.572 -4.334 4.859 1.00 0.00 C ATOM 204 CE1 HIS A 13 8.193 -3.792 6.189 1.00 0.00 C ATOM 205 NE2 HIS A 13 6.864 -3.892 6.145 1.00 0.00 N ATOM 0 H HIS A 13 6.293 -3.034 2.692 1.00 0.00 H new ATOM 0 HA HIS A 13 7.099 -5.140 0.781 1.00 0.00 H new ATOM 0 HB2 HIS A 13 8.422 -5.987 2.760 1.00 0.00 H new ATOM 0 HB3 HIS A 13 8.820 -4.344 2.297 1.00 0.00 H new ATOM 0 HD1 HIS A 13 9.759 -4.145 4.810 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.580 -4.521 4.476 1.00 0.00 H new ATOM 0 HE1 HIS A 13 8.748 -3.470 7.058 1.00 0.00 H new ATOM 213 N LEU A 14 4.702 -6.189 1.423 1.00 0.00 N ATOM 214 CA LEU A 14 3.672 -7.249 1.736 1.00 0.00 C ATOM 215 C LEU A 14 3.931 -8.481 0.824 1.00 0.00 C ATOM 216 O LEU A 14 5.055 -8.724 0.411 1.00 0.00 O ATOM 217 CB LEU A 14 2.214 -6.738 1.528 1.00 0.00 C ATOM 218 CG LEU A 14 2.093 -5.217 1.443 1.00 0.00 C ATOM 219 CD1 LEU A 14 2.136 -4.781 -0.028 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.754 -4.750 2.048 1.00 0.00 C ATOM 0 H LEU A 14 4.516 -5.645 0.581 1.00 0.00 H new ATOM 0 HA LEU A 14 3.771 -7.518 2.788 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.814 -7.175 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.594 -7.096 2.350 1.00 0.00 H new ATOM 0 HG LEU A 14 2.920 -4.773 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.050 -3.696 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.080 -5.095 -0.473 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.309 -5.242 -0.568 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.683 -3.664 1.980 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.071 -5.203 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.702 -5.052 3.094 1.00 0.00 H new ATOM 232 N ASN A 15 2.900 -9.259 0.514 1.00 0.00 N ATOM 233 CA ASN A 15 3.081 -10.477 -0.368 1.00 0.00 C ATOM 234 C ASN A 15 1.812 -10.754 -1.213 1.00 0.00 C ATOM 235 O ASN A 15 1.855 -10.637 -2.425 1.00 0.00 O ATOM 236 CB ASN A 15 3.446 -11.731 0.473 1.00 0.00 C ATOM 237 CG ASN A 15 2.870 -11.654 1.900 1.00 0.00 C ATOM 238 OD1 ASN A 15 1.675 -11.759 2.093 1.00 0.00 O ATOM 239 ND2 ASN A 15 3.676 -11.469 2.910 1.00 0.00 N ATOM 0 H ASN A 15 1.944 -9.102 0.834 1.00 0.00 H new ATOM 0 HA ASN A 15 3.907 -10.264 -1.047 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.067 -12.624 -0.024 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.530 -11.831 0.524 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.302 -11.413 3.857 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.680 -11.380 2.752 1.00 0.00 H new ATOM 246 N SER A 16 0.696 -11.122 -0.591 1.00 0.00 N ATOM 247 CA SER A 16 -0.570 -11.409 -1.362 1.00 0.00 C ATOM 248 C SER A 16 -1.778 -10.867 -0.570 1.00 0.00 C ATOM 249 O SER A 16 -2.257 -9.782 -0.864 1.00 0.00 O ATOM 250 CB SER A 16 -0.693 -12.926 -1.605 1.00 0.00 C ATOM 251 OG SER A 16 -1.875 -13.194 -2.353 1.00 0.00 O ATOM 0 H SER A 16 0.613 -11.234 0.419 1.00 0.00 H new ATOM 0 HA SER A 16 -0.543 -10.913 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.181 -13.291 -2.144 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.725 -13.456 -0.653 1.00 0.00 H new ATOM 0 HG SER A 16 -1.952 -14.158 -2.509 1.00 0.00 H new ATOM 257 N MET A 17 -2.248 -11.579 0.458 1.00 0.00 N ATOM 258 CA MET A 17 -3.397 -11.058 1.295 1.00 0.00 C ATOM 259 C MET A 17 -2.925 -9.849 2.107 1.00 0.00 C ATOM 260 O MET A 17 -3.699 -8.961 2.400 1.00 0.00 O ATOM 261 CB MET A 17 -3.940 -12.156 2.226 1.00 0.00 C ATOM 262 CG MET A 17 -5.461 -12.007 2.382 1.00 0.00 C ATOM 263 SD MET A 17 -5.838 -11.099 3.904 1.00 0.00 S ATOM 264 CE MET A 17 -5.768 -12.505 5.043 1.00 0.00 C ATOM 0 H MET A 17 -1.885 -12.488 0.745 1.00 0.00 H new ATOM 0 HA MET A 17 -4.208 -10.754 0.633 1.00 0.00 H new ATOM 0 HB2 MET A 17 -3.702 -13.139 1.820 1.00 0.00 H new ATOM 0 HB3 MET A 17 -3.458 -12.089 3.201 1.00 0.00 H new ATOM 0 HG2 MET A 17 -5.874 -11.480 1.522 1.00 0.00 H new ATOM 0 HG3 MET A 17 -5.931 -12.990 2.409 1.00 0.00 H new ATOM 0 HE1 MET A 17 -5.975 -12.163 6.057 1.00 0.00 H new ATOM 0 HE2 MET A 17 -6.512 -13.247 4.752 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.775 -12.953 5.007 1.00 0.00 H new ATOM 274 N GLU A 18 -1.647 -9.775 2.392 1.00 0.00 N ATOM 275 CA GLU A 18 -1.089 -8.575 3.081 1.00 0.00 C ATOM 276 C GLU A 18 -0.987 -7.490 2.022 1.00 0.00 C ATOM 277 O GLU A 18 -1.404 -6.379 2.231 1.00 0.00 O ATOM 278 CB GLU A 18 0.312 -8.837 3.644 1.00 0.00 C ATOM 279 CG GLU A 18 0.214 -9.637 4.950 1.00 0.00 C ATOM 280 CD GLU A 18 1.598 -10.158 5.350 1.00 0.00 C ATOM 281 OE1 GLU A 18 2.442 -9.349 5.708 1.00 0.00 O ATOM 282 OE2 GLU A 18 1.793 -11.360 5.290 1.00 0.00 O ATOM 0 H GLU A 18 -0.964 -10.501 2.174 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.731 -8.299 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.908 -9.387 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.822 -7.891 3.825 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.190 -9.007 5.743 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.476 -10.472 4.824 1.00 0.00 H new ATOM 289 N ARG A 19 -0.443 -7.861 0.872 1.00 0.00 N ATOM 290 CA ARG A 19 -0.256 -6.928 -0.308 1.00 0.00 C ATOM 291 C ARG A 19 -1.507 -6.222 -0.736 1.00 0.00 C ATOM 292 O ARG A 19 -1.437 -5.187 -1.387 1.00 0.00 O ATOM 293 CB ARG A 19 0.352 -7.703 -1.491 1.00 0.00 C ATOM 294 CG ARG A 19 1.072 -6.749 -2.455 1.00 0.00 C ATOM 295 CD ARG A 19 2.558 -7.123 -2.546 1.00 0.00 C ATOM 296 NE ARG A 19 2.778 -8.074 -3.681 1.00 0.00 N ATOM 297 CZ ARG A 19 3.992 -8.404 -4.034 1.00 0.00 C ATOM 298 NH1 ARG A 19 4.721 -7.565 -4.731 1.00 0.00 N ATOM 299 NH2 ARG A 19 4.472 -9.577 -3.700 1.00 0.00 N ATOM 0 H ARG A 19 -0.109 -8.809 0.697 1.00 0.00 H new ATOM 0 HA ARG A 19 0.425 -6.145 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.054 -8.450 -1.120 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.434 -8.240 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.614 -6.801 -3.443 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.967 -5.721 -2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.159 -6.225 -2.691 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.885 -7.578 -1.611 1.00 0.00 H new ATOM 0 HE ARG A 19 1.979 -8.465 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.340 -6.657 -4.996 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.669 -7.821 -5.007 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.898 -10.230 -3.166 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.419 -9.837 -3.974 1.00 0.00 H new ATOM 313 N VAL A 20 -2.623 -6.720 -0.363 1.00 0.00 N ATOM 314 CA VAL A 20 -3.867 -6.044 -0.718 1.00 0.00 C ATOM 315 C VAL A 20 -4.101 -4.864 0.223 1.00 0.00 C ATOM 316 O VAL A 20 -4.590 -3.838 -0.185 1.00 0.00 O ATOM 317 CB VAL A 20 -4.981 -7.087 -0.669 1.00 0.00 C ATOM 318 CG1 VAL A 20 -5.399 -7.350 0.773 1.00 0.00 C ATOM 319 CG2 VAL A 20 -6.184 -6.652 -1.511 1.00 0.00 C ATOM 0 H VAL A 20 -2.730 -7.577 0.179 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.833 -5.623 -1.723 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.596 -8.014 -1.094 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.194 -8.096 0.791 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.543 -7.718 1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.759 -6.424 1.222 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.961 -7.415 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.574 -5.709 -1.128 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.875 -6.523 -2.548 1.00 0.00 H new ATOM 329 N GLU A 21 -3.680 -5.014 1.451 1.00 0.00 N ATOM 330 CA GLU A 21 -3.760 -3.894 2.469 1.00 0.00 C ATOM 331 C GLU A 21 -3.048 -2.660 1.866 1.00 0.00 C ATOM 332 O GLU A 21 -3.504 -1.540 2.022 1.00 0.00 O ATOM 333 CB GLU A 21 -3.078 -4.303 3.786 1.00 0.00 C ATOM 334 CG GLU A 21 -3.715 -5.595 4.336 1.00 0.00 C ATOM 335 CD GLU A 21 -3.924 -5.479 5.850 1.00 0.00 C ATOM 336 OE1 GLU A 21 -4.951 -4.954 6.250 1.00 0.00 O ATOM 337 OE2 GLU A 21 -3.054 -5.919 6.582 1.00 0.00 O ATOM 0 H GLU A 21 -3.274 -5.878 1.810 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.803 -3.668 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.012 -4.457 3.620 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.174 -3.501 4.518 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.670 -5.777 3.843 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.074 -6.448 4.114 1.00 0.00 H new ATOM 344 N TRP A 22 -1.979 -2.902 1.097 1.00 0.00 N ATOM 345 CA TRP A 22 -1.248 -1.820 0.359 1.00 0.00 C ATOM 346 C TRP A 22 -2.257 -1.255 -0.646 1.00 0.00 C ATOM 347 O TRP A 22 -2.855 -0.229 -0.403 1.00 0.00 O ATOM 348 CB TRP A 22 -0.028 -2.492 -0.363 1.00 0.00 C ATOM 349 CG TRP A 22 0.932 -1.542 -1.090 1.00 0.00 C ATOM 350 CD1 TRP A 22 2.137 -1.917 -1.598 1.00 0.00 C ATOM 351 CD2 TRP A 22 0.816 -0.123 -1.415 1.00 0.00 C ATOM 352 NE1 TRP A 22 2.756 -0.822 -2.171 1.00 0.00 N ATOM 353 CE2 TRP A 22 1.983 0.304 -2.080 1.00 0.00 C ATOM 354 CE3 TRP A 22 -0.166 0.810 -1.187 1.00 0.00 C ATOM 355 CZ2 TRP A 22 2.150 1.625 -2.492 1.00 0.00 C ATOM 356 CZ3 TRP A 22 -0.023 2.143 -1.594 1.00 0.00 C ATOM 357 CH2 TRP A 22 1.143 2.553 -2.242 1.00 0.00 C ATOM 0 H TRP A 22 -1.587 -3.833 0.958 1.00 0.00 H new ATOM 0 HA TRP A 22 -0.871 -1.021 0.998 1.00 0.00 H new ATOM 0 HB2 TRP A 22 0.541 -3.055 0.377 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -0.411 -3.212 -1.086 1.00 0.00 H new ATOM 0 HD1 TRP A 22 2.547 -2.916 -1.560 1.00 0.00 H new ATOM 0 HE1 TRP A 22 3.677 -0.850 -2.609 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -1.071 0.508 -0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 3.054 1.926 -3.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -0.815 2.853 -1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 22 1.263 3.582 -2.547 1.00 0.00 H new ATOM 368 N LEU A 23 -2.441 -1.933 -1.748 1.00 0.00 N ATOM 369 CA LEU A 23 -3.390 -1.511 -2.830 1.00 0.00 C ATOM 370 C LEU A 23 -4.731 -0.951 -2.268 1.00 0.00 C ATOM 371 O LEU A 23 -5.312 -0.074 -2.874 1.00 0.00 O ATOM 372 CB LEU A 23 -3.603 -2.722 -3.798 1.00 0.00 C ATOM 373 CG LEU A 23 -4.987 -3.398 -3.652 1.00 0.00 C ATOM 374 CD1 LEU A 23 -6.018 -2.707 -4.558 1.00 0.00 C ATOM 375 CD2 LEU A 23 -4.871 -4.868 -4.067 1.00 0.00 C ATOM 0 H LEU A 23 -1.950 -2.803 -1.953 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.955 -0.679 -3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.482 -2.380 -4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.825 -3.463 -3.615 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.312 -3.319 -2.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.987 -3.194 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.104 -1.657 -4.277 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.696 -2.779 -5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -5.842 -5.352 -3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.541 -4.928 -5.104 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.147 -5.371 -3.426 1.00 0.00 H new ATOM 387 N ARG A 24 -5.188 -1.413 -1.106 1.00 0.00 N ATOM 388 CA ARG A 24 -6.454 -0.857 -0.494 1.00 0.00 C ATOM 389 C ARG A 24 -6.199 0.624 -0.148 1.00 0.00 C ATOM 390 O ARG A 24 -6.979 1.491 -0.500 1.00 0.00 O ATOM 391 CB ARG A 24 -6.825 -1.638 0.778 1.00 0.00 C ATOM 392 CG ARG A 24 -7.711 -2.835 0.406 1.00 0.00 C ATOM 393 CD ARG A 24 -8.212 -3.532 1.677 1.00 0.00 C ATOM 394 NE ARG A 24 -7.103 -4.339 2.278 1.00 0.00 N ATOM 395 CZ ARG A 24 -6.955 -4.402 3.578 1.00 0.00 C ATOM 396 NH1 ARG A 24 -6.556 -3.343 4.243 1.00 0.00 N ATOM 397 NH2 ARG A 24 -7.193 -5.526 4.207 1.00 0.00 N ATOM 0 H ARG A 24 -4.737 -2.148 -0.561 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.282 -0.949 -1.197 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.922 -1.983 1.281 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.350 -0.987 1.477 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.558 -2.499 -0.192 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.147 -3.539 -0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.566 -2.792 2.394 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.058 -4.177 1.441 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.458 -4.844 1.670 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.362 -2.473 3.747 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.440 -3.390 5.255 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.493 -6.349 3.685 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.079 -5.578 5.219 1.00 0.00 H new ATOM 411 N LYS A 25 -5.063 0.906 0.480 1.00 0.00 N ATOM 412 CA LYS A 25 -4.656 2.314 0.803 1.00 0.00 C ATOM 413 C LYS A 25 -4.402 3.070 -0.513 1.00 0.00 C ATOM 414 O LYS A 25 -4.831 4.188 -0.674 1.00 0.00 O ATOM 415 CB LYS A 25 -3.371 2.292 1.667 1.00 0.00 C ATOM 416 CG LYS A 25 -2.900 3.723 2.003 1.00 0.00 C ATOM 417 CD LYS A 25 -3.942 4.454 2.867 1.00 0.00 C ATOM 418 CE LYS A 25 -4.025 5.931 2.445 1.00 0.00 C ATOM 419 NZ LYS A 25 -5.182 6.134 1.519 1.00 0.00 N ATOM 0 H LYS A 25 -4.394 0.198 0.784 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.445 2.817 1.362 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.559 1.742 2.589 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.581 1.762 1.135 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.947 3.682 2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.730 4.280 1.082 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.917 3.979 2.756 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.670 4.382 3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.138 6.564 3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.099 6.230 1.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -5.171 7.110 1.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.109 5.470 0.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.071 5.964 2.032 1.00 0.00 H new ATOM 433 N LYS A 26 -3.734 2.425 -1.444 1.00 0.00 N ATOM 434 CA LYS A 26 -3.434 3.024 -2.805 1.00 0.00 C ATOM 435 C LYS A 26 -4.740 3.442 -3.505 1.00 0.00 C ATOM 436 O LYS A 26 -4.836 4.516 -4.074 1.00 0.00 O ATOM 437 CB LYS A 26 -2.693 1.972 -3.655 1.00 0.00 C ATOM 438 CG LYS A 26 -2.021 2.619 -4.884 1.00 0.00 C ATOM 439 CD LYS A 26 -0.570 2.100 -5.087 1.00 0.00 C ATOM 440 CE LYS A 26 -0.443 0.573 -4.874 1.00 0.00 C ATOM 441 NZ LYS A 26 -1.400 -0.175 -5.755 1.00 0.00 N ATOM 0 H LYS A 26 -3.371 1.480 -1.320 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.811 3.911 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.939 1.474 -3.045 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.395 1.206 -3.983 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.611 2.406 -5.775 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.006 3.702 -4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.237 2.350 -6.094 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.095 2.615 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.578 0.256 -5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.639 0.330 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.140 -1.182 -5.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.366 -0.074 -5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.359 0.212 -6.720 1.00 0.00 H new ATOM 455 N LEU A 27 -5.735 2.598 -3.423 1.00 0.00 N ATOM 456 CA LEU A 27 -7.082 2.889 -4.028 1.00 0.00 C ATOM 457 C LEU A 27 -7.771 3.986 -3.195 1.00 0.00 C ATOM 458 O LEU A 27 -8.374 4.889 -3.743 1.00 0.00 O ATOM 459 CB LEU A 27 -7.951 1.609 -4.027 1.00 0.00 C ATOM 460 CG LEU A 27 -8.020 0.973 -5.432 1.00 0.00 C ATOM 461 CD1 LEU A 27 -8.666 1.945 -6.428 1.00 0.00 C ATOM 462 CD2 LEU A 27 -6.612 0.599 -5.920 1.00 0.00 C ATOM 0 H LEU A 27 -5.675 1.695 -2.952 1.00 0.00 H new ATOM 0 HA LEU A 27 -6.958 3.225 -5.057 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.539 0.889 -3.320 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.958 1.851 -3.686 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.628 0.070 -5.368 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.707 1.482 -7.414 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -9.676 2.186 -6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.074 2.859 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.678 0.152 -6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.993 1.495 -5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.165 -0.116 -5.229 1.00 0.00 H new ATOM 474 N GLN A 28 -7.652 3.921 -1.874 1.00 0.00 N ATOM 475 CA GLN A 28 -8.258 4.965 -0.978 1.00 0.00 C ATOM 476 C GLN A 28 -7.537 6.322 -1.158 1.00 0.00 C ATOM 477 O GLN A 28 -8.125 7.371 -0.956 1.00 0.00 O ATOM 478 CB GLN A 28 -8.169 4.491 0.487 1.00 0.00 C ATOM 479 CG GLN A 28 -9.021 5.387 1.406 1.00 0.00 C ATOM 480 CD GLN A 28 -10.507 5.284 1.027 1.00 0.00 C ATOM 481 OE1 GLN A 28 -11.201 4.400 1.486 1.00 0.00 O ATOM 482 NE2 GLN A 28 -11.029 6.155 0.204 1.00 0.00 N ATOM 0 H GLN A 28 -7.155 3.179 -1.382 1.00 0.00 H new ATOM 0 HA GLN A 28 -9.305 5.106 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -8.510 3.458 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -7.130 4.508 0.817 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -8.883 5.089 2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -8.689 6.422 1.325 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.451 6.900 -0.185 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.015 6.090 -0.050 1.00 0.00 H new ATOM 491 N ASP A 29 -6.285 6.287 -1.563 1.00 0.00 N ATOM 492 CA ASP A 29 -5.479 7.532 -1.807 1.00 0.00 C ATOM 493 C ASP A 29 -6.082 8.296 -2.986 1.00 0.00 C ATOM 494 O ASP A 29 -6.408 9.468 -2.883 1.00 0.00 O ATOM 495 CB ASP A 29 -4.014 7.147 -2.124 1.00 0.00 C ATOM 496 CG ASP A 29 -3.183 7.025 -0.837 1.00 0.00 C ATOM 497 OD1 ASP A 29 -3.147 7.977 -0.070 1.00 0.00 O ATOM 498 OD2 ASP A 29 -2.588 5.979 -0.643 1.00 0.00 O ATOM 0 H ASP A 29 -5.775 5.422 -1.739 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.496 8.163 -0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.992 6.201 -2.666 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.570 7.899 -2.777 1.00 0.00 H new ATOM 503 N VAL A 30 -6.261 7.608 -4.083 1.00 0.00 N ATOM 504 CA VAL A 30 -6.882 8.219 -5.314 1.00 0.00 C ATOM 505 C VAL A 30 -8.402 8.451 -5.115 1.00 0.00 C ATOM 506 O VAL A 30 -9.002 9.258 -5.801 1.00 0.00 O ATOM 507 CB VAL A 30 -6.600 7.317 -6.542 1.00 0.00 C ATOM 508 CG1 VAL A 30 -7.444 6.031 -6.503 1.00 0.00 C ATOM 509 CG2 VAL A 30 -6.901 8.090 -7.833 1.00 0.00 C ATOM 0 H VAL A 30 -6.000 6.627 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.431 9.195 -5.491 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.548 7.033 -6.515 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.221 5.422 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.208 5.468 -5.600 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.503 6.290 -6.502 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.701 7.452 -8.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.948 8.392 -7.840 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -6.267 8.976 -7.883 1.00 0.00 H new ATOM 519 N HIS A 31 -9.001 7.761 -4.170 1.00 0.00 N ATOM 520 CA HIS A 31 -10.467 7.926 -3.872 1.00 0.00 C ATOM 521 C HIS A 31 -10.704 9.228 -3.075 1.00 0.00 C ATOM 522 O HIS A 31 -11.718 9.881 -3.257 1.00 0.00 O ATOM 523 CB HIS A 31 -10.963 6.729 -3.044 1.00 0.00 C ATOM 524 CG HIS A 31 -11.741 5.784 -3.918 1.00 0.00 C ATOM 525 ND1 HIS A 31 -11.125 4.840 -4.728 1.00 0.00 N ATOM 526 CD2 HIS A 31 -13.089 5.624 -4.117 1.00 0.00 C ATOM 527 CE1 HIS A 31 -12.093 4.161 -5.369 1.00 0.00 C ATOM 528 NE2 HIS A 31 -13.311 4.600 -5.032 1.00 0.00 N ATOM 0 H HIS A 31 -8.528 7.077 -3.580 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.014 7.976 -4.813 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -10.115 6.209 -2.597 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -11.590 7.079 -2.224 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -10.121 4.689 -4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -13.861 6.205 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -11.910 3.360 -6.070 1.00 0.00 H new ATOM 536 N ASN A 32 -9.782 9.604 -2.193 1.00 0.00 N ATOM 537 CA ASN A 32 -9.951 10.860 -1.385 1.00 0.00 C ATOM 538 C ASN A 32 -9.164 12.006 -2.044 1.00 0.00 C ATOM 539 O ASN A 32 -7.942 11.993 -2.076 1.00 0.00 O ATOM 540 CB ASN A 32 -9.438 10.641 0.054 1.00 0.00 C ATOM 541 CG ASN A 32 -10.213 9.503 0.741 1.00 0.00 C ATOM 542 OD1 ASN A 32 -9.615 8.596 1.276 1.00 0.00 O ATOM 543 ND2 ASN A 32 -11.521 9.512 0.759 1.00 0.00 N ATOM 0 H ASN A 32 -8.922 9.088 -2.005 1.00 0.00 H new ATOM 0 HA ASN A 32 -11.009 11.118 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -8.375 10.403 0.034 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -9.548 11.561 0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -12.030 8.759 1.221 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -12.032 10.272 0.311 1.00 0.00 H new ATOM 550 N PHE A 33 -9.865 12.996 -2.565 1.00 0.00 N ATOM 551 CA PHE A 33 -9.186 14.172 -3.229 1.00 0.00 C ATOM 552 C PHE A 33 -10.025 15.456 -3.002 1.00 0.00 C ATOM 553 O PHE A 33 -10.251 16.242 -3.912 1.00 0.00 O ATOM 554 CB PHE A 33 -8.984 13.894 -4.747 1.00 0.00 C ATOM 555 CG PHE A 33 -10.245 13.331 -5.391 1.00 0.00 C ATOM 556 CD1 PHE A 33 -10.456 11.948 -5.416 1.00 0.00 C ATOM 557 CD2 PHE A 33 -11.190 14.189 -5.965 1.00 0.00 C ATOM 558 CE1 PHE A 33 -11.610 11.423 -6.010 1.00 0.00 C ATOM 559 CE2 PHE A 33 -12.344 13.666 -6.559 1.00 0.00 C ATOM 560 CZ PHE A 33 -12.553 12.282 -6.581 1.00 0.00 C ATOM 0 H PHE A 33 -10.884 13.041 -2.559 1.00 0.00 H new ATOM 0 HA PHE A 33 -8.202 14.319 -2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -8.700 14.818 -5.251 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -8.162 13.191 -4.882 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -9.727 11.284 -4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.028 15.257 -5.949 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.771 10.355 -6.027 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -13.073 14.330 -7.000 1.00 0.00 H new ATOM 0 HZ PHE A 33 -13.443 11.878 -7.039 1.00 0.00 H new ATOM 570 N VAL A 34 -10.475 15.675 -1.775 1.00 0.00 N ATOM 571 CA VAL A 34 -11.294 16.897 -1.451 1.00 0.00 C ATOM 572 C VAL A 34 -10.516 17.794 -0.470 1.00 0.00 C ATOM 573 O VAL A 34 -10.519 17.577 0.733 1.00 0.00 O ATOM 574 CB VAL A 34 -12.677 16.506 -0.859 1.00 0.00 C ATOM 575 CG1 VAL A 34 -13.610 16.067 -1.992 1.00 0.00 C ATOM 576 CG2 VAL A 34 -12.554 15.357 0.160 1.00 0.00 C ATOM 0 H VAL A 34 -10.307 15.054 -0.984 1.00 0.00 H new ATOM 0 HA VAL A 34 -11.477 17.449 -2.373 1.00 0.00 H new ATOM 0 HB VAL A 34 -13.080 17.379 -0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -14.580 15.792 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -13.736 16.888 -2.698 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -13.179 15.208 -2.506 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -13.541 15.111 0.552 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -12.130 14.480 -0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -11.904 15.665 0.979 1.00 0.00 H new ATOM 586 N ALA A 35 -9.848 18.805 -0.993 1.00 0.00 N ATOM 587 CA ALA A 35 -9.057 19.753 -0.125 1.00 0.00 C ATOM 588 C ALA A 35 -9.972 20.804 0.531 1.00 0.00 C ATOM 589 O ALA A 35 -9.667 21.317 1.596 1.00 0.00 O ATOM 590 CB ALA A 35 -7.991 20.459 -0.969 1.00 0.00 C ATOM 0 H ALA A 35 -9.816 19.016 -1.990 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.581 19.172 0.665 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.422 21.143 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.318 19.718 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -8.473 21.020 -1.770 1.00 0.00 H new ATOM 596 N LEU A 36 -11.077 21.112 -0.101 1.00 0.00 N ATOM 597 CA LEU A 36 -12.053 22.123 0.442 1.00 0.00 C ATOM 598 C LEU A 36 -13.502 21.593 0.327 1.00 0.00 C ATOM 599 O LEU A 36 -13.824 20.949 -0.668 1.00 0.00 O ATOM 600 CB LEU A 36 -11.913 23.466 -0.317 1.00 0.00 C ATOM 601 CG LEU A 36 -11.956 23.256 -1.846 1.00 0.00 C ATOM 602 CD1 LEU A 36 -12.911 24.271 -2.480 1.00 0.00 C ATOM 603 CD2 LEU A 36 -10.552 23.445 -2.433 1.00 0.00 C ATOM 604 OXT LEU A 36 -14.268 21.841 1.242 1.00 0.00 O ATOM 0 H LEU A 36 -11.355 20.699 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 36 -11.827 22.290 1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -12.716 24.140 -0.018 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.974 23.946 -0.040 1.00 0.00 H new ATOM 0 HG LEU A 36 -12.306 22.246 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -12.939 24.120 -3.559 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -13.911 24.136 -2.069 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -12.564 25.281 -2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.586 23.296 -3.512 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.200 24.454 -2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.871 22.720 -1.988 1.00 0.00 H new TER 616 LEU A 36