USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 511 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 0 MET CE :methyl -170:sc= -0.119 (180deg=-0.146) USER MOD Single : A 0 MET N :NH3+ -157:sc= 0.106 (180deg=-0.367) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0.85 (180deg=0.67) USER MOD Single : A 4 ASN : amide:sc= -1.93! C(o=-1.9!,f=-6.6!) USER MOD Single : A 5 LYS NZ :NH3+ -178:sc= 0.609 (180deg=0.608) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0.829 (180deg=0.729) USER MOD Single : A 19 ASN : amide:sc= -0.485 K(o=-0.49,f=-3.7!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 161:sc= 0.0318 (180deg=-0.115) USER MOD Single : A 24 MET CE :methyl -153:sc=-0.00381 (180deg=-0.881) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0142 (180deg=-0.268) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.76 K(o=0.76,f=-3.8!) USER MOD Single : A 46 SER OG : rot -21:sc= 1.27 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.0865 K(o=0.087,f=-4.1!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.56! USER MOD Single : A 60 ASN : amide:sc= -3.48! C(o=-3.5!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -8.451 10.346 -0.846 1.00 0.00 N ATOM 2 CA MET A 0 -7.423 10.172 -1.858 1.00 0.00 C ATOM 3 C MET A 0 -7.549 8.805 -2.534 1.00 0.00 C ATOM 4 O MET A 0 -8.647 8.264 -2.650 1.00 0.00 O ATOM 5 CB MET A 0 -6.039 10.333 -1.233 1.00 0.00 C ATOM 6 CG MET A 0 -5.797 11.687 -0.579 1.00 0.00 C ATOM 7 SD MET A 0 -5.724 13.034 -1.775 1.00 0.00 S ATOM 8 CE MET A 0 -5.762 14.455 -0.688 1.00 0.00 C ATOM 0 H1 MET A 0 -8.607 11.361 -0.681 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.336 9.908 -1.172 1.00 0.00 H new ATOM 0 H3 MET A 0 -8.146 9.894 0.040 1.00 0.00 H new ATOM 0 HA MET A 0 -7.557 10.939 -2.621 1.00 0.00 H new ATOM 0 HB2 MET A 0 -5.898 9.552 -0.486 1.00 0.00 H new ATOM 0 HB3 MET A 0 -5.285 10.176 -2.004 1.00 0.00 H new ATOM 0 HG2 MET A 0 -6.593 11.887 0.139 1.00 0.00 H new ATOM 0 HG3 MET A 0 -4.863 11.653 -0.018 1.00 0.00 H new ATOM 0 HE1 MET A 0 -5.902 15.361 -1.278 1.00 0.00 H new ATOM 0 HE2 MET A 0 -6.586 14.351 0.018 1.00 0.00 H new ATOM 0 HE3 MET A 0 -4.821 14.520 -0.141 1.00 0.00 H new ATOM 21 N LEU A 1 -6.407 8.285 -2.962 1.00 0.00 N ATOM 22 CA LEU A 1 -6.390 7.062 -3.749 1.00 0.00 C ATOM 23 C LEU A 1 -6.931 5.909 -2.900 1.00 0.00 C ATOM 24 O LEU A 1 -7.277 6.098 -1.736 1.00 0.00 O ATOM 25 CB LEU A 1 -4.971 6.760 -4.246 1.00 0.00 C ATOM 26 CG LEU A 1 -4.632 7.322 -5.633 1.00 0.00 C ATOM 27 CD1 LEU A 1 -4.535 8.840 -5.572 1.00 0.00 C ATOM 28 CD2 LEU A 1 -3.324 6.716 -6.121 1.00 0.00 C ATOM 0 H LEU A 1 -5.488 8.688 -2.779 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.026 7.186 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.258 7.160 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.832 5.679 -4.266 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.423 7.060 -6.335 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.294 9.229 -6.561 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.488 9.253 -5.242 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.753 9.127 -4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.083 7.115 -7.106 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -2.525 6.965 -5.423 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.426 5.633 -6.184 1.00 0.00 H new ATOM 40 N LYS A 2 -6.985 4.738 -3.520 1.00 0.00 N ATOM 41 CA LYS A 2 -7.457 3.549 -2.829 1.00 0.00 C ATOM 42 C LYS A 2 -6.347 2.496 -2.823 1.00 0.00 C ATOM 43 O LYS A 2 -5.681 2.284 -3.833 1.00 0.00 O ATOM 44 CB LYS A 2 -8.721 2.999 -3.490 1.00 0.00 C ATOM 45 CG LYS A 2 -9.799 4.043 -3.753 1.00 0.00 C ATOM 46 CD LYS A 2 -10.335 4.623 -2.453 1.00 0.00 C ATOM 47 CE LYS A 2 -11.443 5.633 -2.711 1.00 0.00 C ATOM 48 NZ LYS A 2 -10.971 6.778 -3.535 1.00 0.00 N ATOM 0 H LYS A 2 -6.710 4.588 -4.491 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.711 3.811 -1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.448 2.531 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.137 2.217 -2.855 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -9.390 4.843 -4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.616 3.592 -4.316 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.714 3.818 -1.823 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -9.524 5.102 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.273 5.140 -3.217 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -11.825 6.004 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.699 7.521 -3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.093 7.160 -3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.790 6.455 -4.507 1.00 0.00 H new ATOM 62 N CYS A 3 -6.185 1.864 -1.670 1.00 0.00 N ATOM 63 CA CYS A 3 -5.187 0.814 -1.528 1.00 0.00 C ATOM 64 C CYS A 3 -5.906 -0.486 -1.161 1.00 0.00 C ATOM 65 O CYS A 3 -6.937 -0.462 -0.489 1.00 0.00 O ATOM 66 CB CYS A 3 -4.119 1.186 -0.495 1.00 0.00 C ATOM 67 SG CYS A 3 -3.244 2.757 -0.832 1.00 0.00 S ATOM 0 H CYS A 3 -6.726 2.057 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.658 0.681 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.589 1.251 0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.386 0.381 -0.445 1.00 0.00 H new ATOM 73 N ASN A 4 -5.335 -1.590 -1.618 1.00 0.00 N ATOM 74 CA ASN A 4 -5.954 -2.890 -1.420 1.00 0.00 C ATOM 75 C ASN A 4 -5.687 -3.367 0.009 1.00 0.00 C ATOM 76 O ASN A 4 -4.667 -3.017 0.603 1.00 0.00 O ATOM 77 CB ASN A 4 -5.460 -3.910 -2.429 1.00 0.00 C ATOM 78 CG ASN A 4 -6.007 -3.703 -3.815 1.00 0.00 C ATOM 79 OD1 ASN A 4 -7.054 -3.073 -4.003 1.00 0.00 O ATOM 80 ND2 ASN A 4 -5.348 -4.297 -4.776 1.00 0.00 N ATOM 0 H ASN A 4 -4.450 -1.612 -2.125 1.00 0.00 H new ATOM 0 HA ASN A 4 -7.028 -2.786 -1.574 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.371 -3.872 -2.468 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.732 -4.908 -2.086 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.694 -4.253 -5.735 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.488 -4.804 -4.567 1.00 0.00 H new ATOM 87 N LYS A 5 -6.619 -4.156 0.520 1.00 0.00 N ATOM 88 CA LYS A 5 -6.499 -4.683 1.869 1.00 0.00 C ATOM 89 C LYS A 5 -6.873 -6.166 1.868 1.00 0.00 C ATOM 90 O LYS A 5 -6.005 -7.030 1.770 1.00 0.00 O ATOM 91 CB LYS A 5 -7.384 -3.901 2.841 1.00 0.00 C ATOM 92 CG LYS A 5 -7.024 -2.427 2.973 1.00 0.00 C ATOM 93 CD LYS A 5 -5.713 -2.242 3.720 1.00 0.00 C ATOM 94 CE LYS A 5 -5.322 -0.773 3.798 1.00 0.00 C ATOM 95 NZ LYS A 5 -4.320 -0.521 4.869 1.00 0.00 N ATOM 0 H LYS A 5 -7.462 -4.444 0.024 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.467 -4.574 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -8.421 -3.981 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.323 -4.367 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.946 -1.980 1.982 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.821 -1.902 3.498 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.805 -2.650 4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -4.925 -2.804 3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.915 -0.454 2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.211 -0.170 3.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.106 0.496 4.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.704 -0.833 5.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.449 -1.050 4.661 1.00 0.00 H new ATOM 109 N LEU A 6 -8.170 -6.415 1.976 1.00 0.00 N ATOM 110 CA LEU A 6 -8.674 -7.778 1.976 1.00 0.00 C ATOM 111 C LEU A 6 -8.907 -8.229 0.533 1.00 0.00 C ATOM 112 O LEU A 6 -9.494 -7.499 -0.262 1.00 0.00 O ATOM 113 CB LEU A 6 -9.963 -7.877 2.799 1.00 0.00 C ATOM 114 CG LEU A 6 -10.580 -9.280 2.879 1.00 0.00 C ATOM 115 CD1 LEU A 6 -9.653 -10.215 3.644 1.00 0.00 C ATOM 116 CD2 LEU A 6 -11.941 -9.200 3.554 1.00 0.00 C ATOM 0 H LEU A 6 -8.887 -5.695 2.064 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.938 -8.436 2.438 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.756 -7.530 3.811 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.700 -7.197 2.373 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.711 -9.677 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.099 -11.208 3.695 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.693 -10.275 3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.502 -9.832 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.378 -10.197 3.610 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.825 -8.797 4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.596 -8.548 2.976 1.00 0.00 H new ATOM 128 N VAL A 7 -8.434 -9.431 0.239 1.00 0.00 N ATOM 129 CA VAL A 7 -8.628 -10.010 -1.078 1.00 0.00 C ATOM 130 C VAL A 7 -10.124 -10.204 -1.332 1.00 0.00 C ATOM 131 O VAL A 7 -10.900 -10.365 -0.392 1.00 0.00 O ATOM 132 CB VAL A 7 -7.896 -11.358 -1.226 1.00 0.00 C ATOM 133 CG1 VAL A 7 -6.394 -11.169 -1.071 1.00 0.00 C ATOM 134 CG2 VAL A 7 -8.413 -12.359 -0.205 1.00 0.00 C ATOM 0 H VAL A 7 -7.916 -10.020 0.891 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.207 -9.324 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.093 -11.749 -2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.893 -12.131 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.032 -10.484 -1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.179 -10.756 -0.085 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.885 -13.305 -0.324 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.244 -11.973 0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -9.480 -12.517 -0.359 1.00 0.00 H new ATOM 144 N PRO A 8 -10.495 -10.181 -2.641 1.00 0.00 N ATOM 145 CA PRO A 8 -9.505 -10.038 -3.694 1.00 0.00 C ATOM 146 C PRO A 8 -9.171 -8.565 -3.937 1.00 0.00 C ATOM 147 O PRO A 8 -8.007 -8.211 -4.116 1.00 0.00 O ATOM 148 CB PRO A 8 -10.163 -10.692 -4.913 1.00 0.00 C ATOM 149 CG PRO A 8 -11.620 -10.438 -4.730 1.00 0.00 C ATOM 150 CD PRO A 8 -11.842 -10.443 -3.241 1.00 0.00 C ATOM 0 HA PRO A 8 -8.551 -10.505 -3.449 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.798 -10.256 -5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.948 -11.760 -4.955 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.910 -9.483 -5.167 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.218 -11.207 -5.219 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.559 -9.677 -2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.243 -11.400 -2.906 1.00 0.00 H new ATOM 158 N ILE A 9 -10.212 -7.747 -3.936 1.00 0.00 N ATOM 159 CA ILE A 9 -10.101 -6.391 -4.447 1.00 0.00 C ATOM 160 C ILE A 9 -10.324 -5.399 -3.303 1.00 0.00 C ATOM 161 O ILE A 9 -9.887 -4.252 -3.378 1.00 0.00 O ATOM 162 CB ILE A 9 -11.111 -6.118 -5.577 1.00 0.00 C ATOM 163 CG1 ILE A 9 -10.908 -7.108 -6.726 1.00 0.00 C ATOM 164 CG2 ILE A 9 -10.979 -4.686 -6.074 1.00 0.00 C ATOM 165 CD1 ILE A 9 -9.531 -7.048 -7.346 1.00 0.00 C ATOM 0 H ILE A 9 -11.138 -7.997 -3.589 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.101 -6.268 -4.863 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.118 -6.252 -5.182 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.087 -8.118 -6.359 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -11.653 -6.913 -7.498 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -11.700 -4.510 -6.872 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.172 -3.996 -5.252 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -9.970 -4.524 -6.454 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.463 -7.778 -8.153 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -9.355 -6.049 -7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -8.781 -7.274 -6.588 1.00 0.00 H new ATOM 177 N ALA A 10 -11.002 -5.878 -2.271 1.00 0.00 N ATOM 178 CA ALA A 10 -11.461 -5.003 -1.206 1.00 0.00 C ATOM 179 C ALA A 10 -10.361 -3.989 -0.874 1.00 0.00 C ATOM 180 O ALA A 10 -9.195 -4.358 -0.738 1.00 0.00 O ATOM 181 CB ALA A 10 -11.865 -5.842 0.007 1.00 0.00 C ATOM 0 H ALA A 10 -11.245 -6.861 -2.150 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.341 -4.443 -1.523 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -12.209 -5.185 0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.668 -6.524 -0.273 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.006 -6.416 0.355 1.00 0.00 H new ATOM 187 N TYR A 11 -10.773 -2.736 -0.756 1.00 0.00 N ATOM 188 CA TYR A 11 -9.821 -1.646 -0.622 1.00 0.00 C ATOM 189 C TYR A 11 -10.287 -0.639 0.432 1.00 0.00 C ATOM 190 O TYR A 11 -11.458 -0.623 0.804 1.00 0.00 O ATOM 191 CB TYR A 11 -9.615 -0.951 -1.969 1.00 0.00 C ATOM 192 CG TYR A 11 -10.888 -0.405 -2.578 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.326 0.877 -2.282 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.646 -1.174 -3.447 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.488 1.381 -2.835 1.00 0.00 C ATOM 196 CE2 TYR A 11 -12.809 -0.681 -4.007 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.227 0.597 -3.698 1.00 0.00 C ATOM 198 OH TYR A 11 -14.384 1.093 -4.253 1.00 0.00 O ATOM 0 H TYR A 11 -11.752 -2.451 -0.750 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.869 -2.064 -0.294 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.906 -0.133 -1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.164 -1.657 -2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.749 1.492 -1.608 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.322 -2.175 -3.690 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.816 2.381 -2.594 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.388 -1.293 -4.683 1.00 0.00 H new ATOM 0 HH TYR A 11 -14.783 0.415 -4.838 1.00 0.00 H new ATOM 208 N LYS A 12 -9.343 0.175 0.882 1.00 0.00 N ATOM 209 CA LYS A 12 -9.658 1.232 1.831 1.00 0.00 C ATOM 210 C LYS A 12 -9.198 2.576 1.261 1.00 0.00 C ATOM 211 O LYS A 12 -8.302 2.625 0.421 1.00 0.00 O ATOM 212 CB LYS A 12 -8.998 0.963 3.184 1.00 0.00 C ATOM 213 CG LYS A 12 -9.677 -0.121 4.011 1.00 0.00 C ATOM 214 CD LYS A 12 -9.000 -0.293 5.362 1.00 0.00 C ATOM 215 CE LYS A 12 -9.713 -1.335 6.211 1.00 0.00 C ATOM 216 NZ LYS A 12 -9.103 -1.462 7.564 1.00 0.00 N ATOM 0 H LYS A 12 -8.362 0.125 0.608 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.736 1.260 1.990 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.959 0.679 3.018 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.987 1.889 3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.726 0.135 4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -9.652 -1.065 3.467 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.961 -0.590 5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.988 0.661 5.889 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.764 -1.064 6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.679 -2.300 5.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.618 -2.182 8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.107 -1.745 7.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -9.158 -0.548 8.057 1.00 0.00 H new ATOM 230 N THR A 13 -9.835 3.632 1.743 1.00 0.00 N ATOM 231 CA THR A 13 -9.583 4.963 1.213 1.00 0.00 C ATOM 232 C THR A 13 -8.381 5.596 1.911 1.00 0.00 C ATOM 233 O THR A 13 -8.326 5.644 3.140 1.00 0.00 O ATOM 234 CB THR A 13 -10.810 5.878 1.375 1.00 0.00 C ATOM 235 OG1 THR A 13 -11.936 5.297 0.703 1.00 0.00 O ATOM 236 CG2 THR A 13 -10.530 7.254 0.790 1.00 0.00 C ATOM 0 H THR A 13 -10.524 3.595 2.494 1.00 0.00 H new ATOM 0 HA THR A 13 -9.372 4.855 0.149 1.00 0.00 H new ATOM 0 HB THR A 13 -11.028 5.983 2.438 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.717 5.880 0.809 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.408 7.887 0.913 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.683 7.704 1.307 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.298 7.158 -0.271 1.00 0.00 H new ATOM 244 N CYS A 14 -7.446 6.071 1.099 1.00 0.00 N ATOM 245 CA CYS A 14 -6.241 6.689 1.625 1.00 0.00 C ATOM 246 C CYS A 14 -6.625 8.026 2.259 1.00 0.00 C ATOM 247 O CYS A 14 -7.510 8.721 1.764 1.00 0.00 O ATOM 248 CB CYS A 14 -5.174 6.855 0.543 1.00 0.00 C ATOM 249 SG CYS A 14 -4.492 5.289 -0.112 1.00 0.00 S ATOM 0 H CYS A 14 -7.500 6.040 0.081 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.798 6.043 2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.601 7.423 -0.284 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.355 7.450 0.949 1.00 0.00 H new ATOM 255 N PRO A 15 -5.923 8.356 3.377 1.00 0.00 N ATOM 256 CA PRO A 15 -6.164 9.610 4.071 1.00 0.00 C ATOM 257 C PRO A 15 -5.540 10.785 3.315 1.00 0.00 C ATOM 258 O PRO A 15 -4.585 10.604 2.559 1.00 0.00 O ATOM 259 CB PRO A 15 -5.526 9.402 5.448 1.00 0.00 C ATOM 260 CG PRO A 15 -4.391 8.469 5.194 1.00 0.00 C ATOM 261 CD PRO A 15 -4.871 7.541 4.111 1.00 0.00 C ATOM 0 HA PRO A 15 -7.223 9.857 4.149 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.179 10.344 5.871 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.238 8.978 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.499 9.011 4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.127 7.917 6.096 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.058 7.246 3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.292 6.625 4.526 1.00 0.00 H new ATOM 269 N GLU A 16 -6.102 11.961 3.543 1.00 0.00 N ATOM 270 CA GLU A 16 -5.540 13.180 2.990 1.00 0.00 C ATOM 271 C GLU A 16 -4.083 13.339 3.423 1.00 0.00 C ATOM 272 O GLU A 16 -3.751 13.117 4.588 1.00 0.00 O ATOM 273 CB GLU A 16 -6.363 14.397 3.422 1.00 0.00 C ATOM 274 CG GLU A 16 -5.858 15.724 2.874 1.00 0.00 C ATOM 275 CD GLU A 16 -6.742 16.863 3.301 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.707 16.616 3.984 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.392 17.990 3.040 1.00 0.00 O ATOM 0 H GLU A 16 -6.943 12.096 4.104 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.573 13.112 1.903 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.395 14.255 3.102 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.371 14.447 4.511 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.840 15.900 3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.819 15.679 1.786 1.00 0.00 H new ATOM 285 N GLY A 17 -3.250 13.720 2.465 1.00 0.00 N ATOM 286 CA GLY A 17 -1.830 13.879 2.727 1.00 0.00 C ATOM 287 C GLY A 17 -1.044 12.659 2.240 1.00 0.00 C ATOM 288 O GLY A 17 0.152 12.757 1.965 1.00 0.00 O ATOM 0 H GLY A 17 -3.532 13.923 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.462 14.776 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.667 14.019 3.796 1.00 0.00 H new ATOM 292 N LYS A 18 -1.745 11.540 2.148 1.00 0.00 N ATOM 293 CA LYS A 18 -1.175 10.346 1.549 1.00 0.00 C ATOM 294 C LYS A 18 -1.707 10.192 0.122 1.00 0.00 C ATOM 295 O LYS A 18 -2.798 10.668 -0.190 1.00 0.00 O ATOM 296 CB LYS A 18 -1.500 9.106 2.385 1.00 0.00 C ATOM 297 CG LYS A 18 -0.848 9.088 3.762 1.00 0.00 C ATOM 298 CD LYS A 18 -1.028 7.738 4.440 1.00 0.00 C ATOM 299 CE LYS A 18 -0.055 7.567 5.598 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.101 6.192 6.164 1.00 0.00 N ATOM 0 H LYS A 18 -2.704 11.435 2.479 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.090 10.447 1.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.581 9.038 2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.185 8.219 1.835 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.215 9.311 3.667 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.283 9.871 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.051 7.645 4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.875 6.940 3.713 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.957 7.785 5.257 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.291 8.289 6.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.706 6.053 6.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.988 6.063 6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.053 5.497 5.392 1.00 0.00 H new ATOM 314 N ASN A 19 -0.912 9.528 -0.704 1.00 0.00 N ATOM 315 CA ASN A 19 -1.227 9.417 -2.117 1.00 0.00 C ATOM 316 C ASN A 19 -0.992 7.976 -2.576 1.00 0.00 C ATOM 317 O ASN A 19 -1.857 7.377 -3.213 1.00 0.00 O ATOM 318 CB ASN A 19 -0.416 10.391 -2.953 1.00 0.00 C ATOM 319 CG ASN A 19 -0.782 10.389 -4.411 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.520 9.422 -5.136 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.315 11.496 -4.861 1.00 0.00 N ATOM 0 H ASN A 19 -0.050 9.061 -0.421 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.276 9.676 -2.259 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.551 11.397 -2.555 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.642 10.148 -2.853 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.534 11.590 -5.853 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.512 12.265 -4.220 1.00 0.00 H new ATOM 328 N LEU A 20 0.181 7.464 -2.236 1.00 0.00 N ATOM 329 CA LEU A 20 0.689 6.265 -2.880 1.00 0.00 C ATOM 330 C LEU A 20 0.166 5.032 -2.141 1.00 0.00 C ATOM 331 O LEU A 20 -0.184 5.112 -0.967 1.00 0.00 O ATOM 332 CB LEU A 20 2.223 6.280 -2.911 1.00 0.00 C ATOM 333 CG LEU A 20 2.854 7.573 -3.442 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.372 7.472 -3.391 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.378 7.823 -4.865 1.00 0.00 C ATOM 0 H LEU A 20 0.795 7.858 -1.523 1.00 0.00 H new ATOM 0 HA LEU A 20 0.338 6.232 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.592 6.103 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.566 5.448 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 20 2.547 8.411 -2.817 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.811 8.395 -3.770 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.692 7.314 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.702 6.634 -4.005 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.826 8.742 -5.242 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.674 6.988 -5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.292 7.919 -4.874 1.00 0.00 H new ATOM 347 N CYS A 21 0.129 3.921 -2.863 1.00 0.00 N ATOM 348 CA CYS A 21 -0.243 2.652 -2.263 1.00 0.00 C ATOM 349 C CYS A 21 0.994 1.753 -2.235 1.00 0.00 C ATOM 350 O CYS A 21 1.692 1.622 -3.238 1.00 0.00 O ATOM 351 CB CYS A 21 -1.409 1.994 -3.006 1.00 0.00 C ATOM 352 SG CYS A 21 -3.014 2.854 -2.830 1.00 0.00 S ATOM 0 H CYS A 21 0.351 3.874 -3.858 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.594 2.818 -1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.159 1.934 -4.065 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.520 0.971 -2.646 1.00 0.00 H new ATOM 358 N TYR A 22 1.228 1.159 -1.073 1.00 0.00 N ATOM 359 CA TYR A 22 2.406 0.328 -0.881 1.00 0.00 C ATOM 360 C TYR A 22 2.014 -1.084 -0.445 1.00 0.00 C ATOM 361 O TYR A 22 0.915 -1.298 0.066 1.00 0.00 O ATOM 362 CB TYR A 22 3.342 0.962 0.150 1.00 0.00 C ATOM 363 CG TYR A 22 2.846 0.855 1.575 1.00 0.00 C ATOM 364 CD1 TYR A 22 3.152 -0.251 2.355 1.00 0.00 C ATOM 365 CD2 TYR A 22 2.074 1.861 2.137 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.702 -0.354 3.658 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.619 1.769 3.438 1.00 0.00 C ATOM 368 CZ TYR A 22 1.935 0.659 4.196 1.00 0.00 C ATOM 369 OH TYR A 22 1.485 0.563 5.492 1.00 0.00 O ATOM 0 H TYR A 22 0.623 1.236 -0.256 1.00 0.00 H new ATOM 0 HA TYR A 22 2.930 0.256 -1.834 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.320 0.486 0.079 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.481 2.014 -0.098 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.752 -1.045 1.937 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.824 2.731 1.548 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.949 -1.222 4.251 1.00 0.00 H new ATOM 0 HE2 TYR A 22 1.019 2.561 3.860 1.00 0.00 H new ATOM 0 HH TYR A 22 0.960 1.360 5.716 1.00 0.00 H new ATOM 379 N LYS A 23 2.935 -2.013 -0.660 1.00 0.00 N ATOM 380 CA LYS A 23 2.796 -3.348 -0.103 1.00 0.00 C ATOM 381 C LYS A 23 4.119 -3.766 0.541 1.00 0.00 C ATOM 382 O LYS A 23 5.190 -3.406 0.056 1.00 0.00 O ATOM 383 CB LYS A 23 2.380 -4.349 -1.182 1.00 0.00 C ATOM 384 CG LYS A 23 3.338 -4.437 -2.362 1.00 0.00 C ATOM 385 CD LYS A 23 2.922 -5.534 -3.331 1.00 0.00 C ATOM 386 CE LYS A 23 1.452 -5.415 -3.706 1.00 0.00 C ATOM 387 NZ LYS A 23 1.049 -6.439 -4.707 1.00 0.00 N ATOM 0 H LYS A 23 3.780 -1.867 -1.212 1.00 0.00 H new ATOM 0 HA LYS A 23 2.014 -3.338 0.656 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.289 -5.336 -0.729 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.392 -4.076 -1.552 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.366 -3.480 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.347 -4.632 -2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.534 -5.478 -4.231 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.106 -6.509 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.839 -5.522 -2.811 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.259 -4.420 -4.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.014 -6.543 -4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.360 -6.141 -5.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.491 -7.350 -4.469 1.00 0.00 H new ATOM 401 N MET A 24 4.001 -4.520 1.623 1.00 0.00 N ATOM 402 CA MET A 24 5.174 -4.994 2.339 1.00 0.00 C ATOM 403 C MET A 24 5.356 -6.501 2.157 1.00 0.00 C ATOM 404 O MET A 24 4.388 -7.258 2.212 1.00 0.00 O ATOM 405 CB MET A 24 5.060 -4.645 3.821 1.00 0.00 C ATOM 406 CG MET A 24 5.071 -3.153 4.119 1.00 0.00 C ATOM 407 SD MET A 24 5.305 -2.795 5.872 1.00 0.00 S ATOM 408 CE MET A 24 3.720 -3.303 6.535 1.00 0.00 C ATOM 0 H MET A 24 3.110 -4.815 2.022 1.00 0.00 H new ATOM 0 HA MET A 24 6.052 -4.498 1.926 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.138 -5.074 4.213 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.884 -5.116 4.357 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.867 -2.678 3.546 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.132 -2.713 3.785 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.509 -2.740 7.444 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.939 -3.110 5.799 1.00 0.00 H new ATOM 0 HE3 MET A 24 3.746 -4.368 6.765 1.00 0.00 H new ATOM 418 N PHE A 25 6.603 -6.893 1.944 1.00 0.00 N ATOM 419 CA PHE A 25 6.956 -8.303 1.947 1.00 0.00 C ATOM 420 C PHE A 25 7.841 -8.645 3.149 1.00 0.00 C ATOM 421 O PHE A 25 8.317 -7.750 3.846 1.00 0.00 O ATOM 422 CB PHE A 25 7.736 -8.574 0.661 1.00 0.00 C ATOM 423 CG PHE A 25 6.944 -8.295 -0.619 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.836 -7.024 -1.089 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.348 -9.320 -1.284 1.00 0.00 C ATOM 426 CE1 PHE A 25 6.101 -6.765 -2.275 1.00 0.00 C ATOM 427 CE2 PHE A 25 5.612 -9.062 -2.472 1.00 0.00 C ATOM 428 CZ PHE A 25 5.504 -7.791 -2.942 1.00 0.00 C ATOM 0 H PHE A 25 7.382 -6.259 1.768 1.00 0.00 H new ATOM 0 HA PHE A 25 6.053 -8.911 2.010 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.637 -7.961 0.659 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.059 -9.615 0.657 1.00 0.00 H new ATOM 0 HD1 PHE A 25 7.310 -6.211 -0.559 1.00 0.00 H new ATOM 0 HD2 PHE A 25 6.434 -10.329 -0.910 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.015 -5.755 -2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.139 -9.876 -3.001 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.944 -7.595 -3.845 1.00 0.00 H new ATOM 438 N MET A 26 8.033 -9.938 3.353 1.00 0.00 N ATOM 439 CA MET A 26 9.101 -10.410 4.218 1.00 0.00 C ATOM 440 C MET A 26 10.151 -11.185 3.422 1.00 0.00 C ATOM 441 O MET A 26 9.814 -11.912 2.488 1.00 0.00 O ATOM 442 CB MET A 26 8.526 -11.282 5.334 1.00 0.00 C ATOM 443 CG MET A 26 7.582 -10.553 6.279 1.00 0.00 C ATOM 444 SD MET A 26 6.926 -11.627 7.571 1.00 0.00 S ATOM 445 CE MET A 26 5.893 -10.477 8.475 1.00 0.00 C ATOM 0 H MET A 26 7.467 -10.676 2.934 1.00 0.00 H new ATOM 0 HA MET A 26 9.590 -9.543 4.663 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.995 -12.121 4.885 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.350 -11.699 5.913 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.109 -9.717 6.739 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.755 -10.132 5.707 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.417 -10.993 9.308 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.506 -9.660 8.857 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.127 -10.076 7.811 1.00 0.00 H new ATOM 455 N MET A 27 11.402 -11.004 3.818 1.00 0.00 N ATOM 456 CA MET A 27 12.513 -11.553 3.063 1.00 0.00 C ATOM 457 C MET A 27 12.278 -13.027 2.730 1.00 0.00 C ATOM 458 O MET A 27 12.728 -13.516 1.695 1.00 0.00 O ATOM 459 CB MET A 27 13.814 -11.383 3.845 1.00 0.00 C ATOM 460 CG MET A 27 14.388 -9.973 3.814 1.00 0.00 C ATOM 461 SD MET A 27 14.766 -9.413 2.142 1.00 0.00 S ATOM 462 CE MET A 27 16.138 -10.486 1.727 1.00 0.00 C ATOM 0 H MET A 27 11.670 -10.484 4.653 1.00 0.00 H new ATOM 0 HA MET A 27 12.591 -11.006 2.123 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.640 -11.668 4.882 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.557 -12.073 3.445 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.677 -9.285 4.271 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.295 -9.941 4.417 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.641 -10.106 0.838 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.842 -10.514 2.558 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.767 -11.492 1.532 1.00 0.00 H new ATOM 472 N SER A 28 11.569 -13.697 3.629 1.00 0.00 N ATOM 473 CA SER A 28 11.144 -15.064 3.379 1.00 0.00 C ATOM 474 C SER A 28 10.173 -15.104 2.195 1.00 0.00 C ATOM 475 O SER A 28 10.492 -15.657 1.145 1.00 0.00 O ATOM 476 CB SER A 28 10.504 -15.651 4.621 1.00 0.00 C ATOM 477 OG SER A 28 10.083 -16.973 4.422 1.00 0.00 O ATOM 0 H SER A 28 11.279 -13.318 4.530 1.00 0.00 H new ATOM 0 HA SER A 28 12.017 -15.667 3.129 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.216 -15.618 5.446 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.650 -15.039 4.912 1.00 0.00 H new ATOM 0 HG SER A 28 9.678 -17.315 5.246 1.00 0.00 H new ATOM 483 N ASP A 29 9.008 -14.508 2.408 1.00 0.00 N ATOM 484 CA ASP A 29 7.956 -14.547 1.408 1.00 0.00 C ATOM 485 C ASP A 29 8.039 -13.293 0.538 1.00 0.00 C ATOM 486 O ASP A 29 7.322 -12.320 0.772 1.00 0.00 O ATOM 487 CB ASP A 29 6.579 -14.658 2.069 1.00 0.00 C ATOM 488 CG ASP A 29 5.426 -14.844 1.091 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.681 -14.948 -0.085 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.321 -15.036 1.539 1.00 0.00 O ATOM 0 H ASP A 29 8.771 -13.996 3.258 1.00 0.00 H new ATOM 0 HA ASP A 29 8.093 -15.428 0.781 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.589 -15.498 2.764 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.398 -13.759 2.658 1.00 0.00 H new ATOM 496 N LEU A 30 8.922 -13.351 -0.449 1.00 0.00 N ATOM 497 CA LEU A 30 9.029 -12.279 -1.423 1.00 0.00 C ATOM 498 C LEU A 30 7.896 -12.404 -2.443 1.00 0.00 C ATOM 499 O LEU A 30 7.556 -11.437 -3.121 1.00 0.00 O ATOM 500 CB LEU A 30 10.398 -12.315 -2.116 1.00 0.00 C ATOM 501 CG LEU A 30 11.496 -11.491 -1.433 1.00 0.00 C ATOM 502 CD1 LEU A 30 11.023 -11.022 -0.064 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.759 -12.331 -1.308 1.00 0.00 C ATOM 0 H LEU A 30 9.570 -14.125 -0.594 1.00 0.00 H new ATOM 0 HA LEU A 30 8.941 -11.319 -0.914 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.729 -13.352 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.280 -11.957 -3.139 1.00 0.00 H new ATOM 0 HG LEU A 30 11.718 -10.611 -2.037 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.810 -10.438 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.132 -10.405 -0.179 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.788 -11.887 0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.539 -11.745 -0.822 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.548 -13.219 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.096 -12.632 -2.300 1.00 0.00 H new ATOM 515 N THR A 31 7.341 -13.605 -2.518 1.00 0.00 N ATOM 516 CA THR A 31 6.371 -13.918 -3.554 1.00 0.00 C ATOM 517 C THR A 31 5.050 -13.193 -3.286 1.00 0.00 C ATOM 518 O THR A 31 4.454 -12.625 -4.198 1.00 0.00 O ATOM 519 CB THR A 31 6.114 -15.433 -3.650 1.00 0.00 C ATOM 520 OG1 THR A 31 7.340 -16.111 -3.951 1.00 0.00 O ATOM 521 CG2 THR A 31 5.093 -15.734 -4.738 1.00 0.00 C ATOM 0 H THR A 31 7.545 -14.373 -1.878 1.00 0.00 H new ATOM 0 HA THR A 31 6.788 -13.579 -4.503 1.00 0.00 H new ATOM 0 HB THR A 31 5.724 -15.780 -2.693 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.175 -17.075 -4.010 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.924 -16.810 -4.791 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.155 -15.230 -4.506 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.468 -15.378 -5.697 1.00 0.00 H new ATOM 529 N ILE A 32 4.633 -13.237 -2.028 1.00 0.00 N ATOM 530 CA ILE A 32 3.339 -12.696 -1.651 1.00 0.00 C ATOM 531 C ILE A 32 3.524 -11.684 -0.519 1.00 0.00 C ATOM 532 O ILE A 32 4.107 -12.004 0.515 1.00 0.00 O ATOM 533 CB ILE A 32 2.362 -13.801 -1.206 1.00 0.00 C ATOM 534 CG1 ILE A 32 2.037 -14.728 -2.379 1.00 0.00 C ATOM 535 CG2 ILE A 32 1.091 -13.188 -0.638 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.304 -14.047 -3.512 1.00 0.00 C ATOM 0 H ILE A 32 5.169 -13.639 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 32 2.909 -12.209 -2.526 1.00 0.00 H new ATOM 0 HB ILE A 32 2.837 -14.392 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.965 -15.152 -2.762 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.433 -15.559 -2.016 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.411 -13.982 -0.328 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.340 -12.567 0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.610 -12.576 -1.401 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.109 -14.769 -4.305 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.359 -13.647 -3.145 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.915 -13.233 -3.903 1.00 0.00 H new ATOM 548 N PRO A 33 3.003 -10.451 -0.760 1.00 0.00 N ATOM 549 CA PRO A 33 3.071 -9.402 0.242 1.00 0.00 C ATOM 550 C PRO A 33 2.126 -9.697 1.408 1.00 0.00 C ATOM 551 O PRO A 33 1.182 -10.472 1.265 1.00 0.00 O ATOM 552 CB PRO A 33 2.675 -8.133 -0.520 1.00 0.00 C ATOM 553 CG PRO A 33 1.786 -8.619 -1.614 1.00 0.00 C ATOM 554 CD PRO A 33 2.340 -9.962 -2.010 1.00 0.00 C ATOM 0 HA PRO A 33 4.058 -9.309 0.696 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.157 -7.426 0.128 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.550 -7.619 -0.918 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.754 -8.704 -1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.787 -7.929 -2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.552 -10.640 -2.338 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.049 -9.876 -2.833 1.00 0.00 H new ATOM 562 N VAL A 34 2.412 -9.061 2.536 1.00 0.00 N ATOM 563 CA VAL A 34 1.823 -9.476 3.798 1.00 0.00 C ATOM 564 C VAL A 34 0.876 -8.383 4.298 1.00 0.00 C ATOM 565 O VAL A 34 -0.094 -8.673 5.000 1.00 0.00 O ATOM 566 CB VAL A 34 2.897 -9.762 4.865 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.865 -10.828 4.374 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.647 -8.489 5.221 1.00 0.00 C ATOM 0 H VAL A 34 3.043 -8.262 2.602 1.00 0.00 H new ATOM 0 HA VAL A 34 1.273 -10.402 3.627 1.00 0.00 H new ATOM 0 HB VAL A 34 2.400 -10.132 5.762 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.617 -11.017 5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.318 -11.748 4.167 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.354 -10.483 3.463 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.401 -8.710 5.976 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.132 -8.091 4.330 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.947 -7.752 5.613 1.00 0.00 H new ATOM 578 N LYS A 35 1.186 -7.154 3.915 1.00 0.00 N ATOM 579 CA LYS A 35 0.375 -6.018 4.319 1.00 0.00 C ATOM 580 C LYS A 35 0.394 -4.965 3.211 1.00 0.00 C ATOM 581 O LYS A 35 1.399 -4.803 2.519 1.00 0.00 O ATOM 582 CB LYS A 35 0.878 -5.428 5.637 1.00 0.00 C ATOM 583 CG LYS A 35 0.511 -6.242 6.871 1.00 0.00 C ATOM 584 CD LYS A 35 0.623 -5.406 8.138 1.00 0.00 C ATOM 585 CE LYS A 35 -0.541 -4.436 8.268 1.00 0.00 C ATOM 586 NZ LYS A 35 -0.570 -3.778 9.603 1.00 0.00 N ATOM 0 H LYS A 35 1.987 -6.919 3.329 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.650 -6.352 4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.963 -5.334 5.588 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.475 -4.421 5.748 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.507 -6.620 6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.167 -7.109 6.946 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.650 -6.063 9.008 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.561 -4.851 8.128 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.468 -3.676 7.490 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.478 -4.969 8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.378 -3.125 9.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.665 -4.501 10.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.313 -3.248 9.748 1.00 0.00 H new ATOM 600 N ARG A 36 -0.728 -4.273 3.076 1.00 0.00 N ATOM 601 CA ARG A 36 -0.824 -3.182 2.120 1.00 0.00 C ATOM 602 C ARG A 36 -1.609 -2.016 2.723 1.00 0.00 C ATOM 603 O ARG A 36 -2.497 -2.223 3.551 1.00 0.00 O ATOM 604 CB ARG A 36 -1.409 -3.631 0.789 1.00 0.00 C ATOM 605 CG ARG A 36 -0.676 -4.788 0.127 1.00 0.00 C ATOM 606 CD ARG A 36 -1.160 -6.132 0.534 1.00 0.00 C ATOM 607 NE ARG A 36 -2.596 -6.320 0.406 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.221 -6.690 -0.728 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.549 -6.877 -1.842 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.535 -6.838 -0.698 1.00 0.00 N ATOM 0 H ARG A 36 -1.578 -4.446 3.612 1.00 0.00 H new ATOM 0 HA ARG A 36 0.187 -2.838 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.449 -3.919 0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.412 -2.782 0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.772 -4.692 -0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.386 -4.711 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.653 -6.885 -0.069 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.874 -6.309 1.571 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.171 -6.160 1.234 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.538 -6.742 -1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.038 -7.157 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.047 -6.673 0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.036 -7.117 -1.541 1.00 0.00 H new ATOM 624 N GLY A 37 -1.258 -0.818 2.284 1.00 0.00 N ATOM 625 CA GLY A 37 -1.797 0.390 2.889 1.00 0.00 C ATOM 626 C GLY A 37 -1.405 1.629 2.082 1.00 0.00 C ATOM 627 O GLY A 37 -0.850 1.513 0.990 1.00 0.00 O ATOM 0 H GLY A 37 -0.607 -0.656 1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.883 0.318 2.947 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.428 0.485 3.910 1.00 0.00 H new ATOM 631 N CYS A 38 -1.711 2.787 2.650 1.00 0.00 N ATOM 632 CA CYS A 38 -1.444 4.046 1.974 1.00 0.00 C ATOM 633 C CYS A 38 -0.222 4.692 2.630 1.00 0.00 C ATOM 634 O CYS A 38 0.051 4.461 3.807 1.00 0.00 O ATOM 635 CB CYS A 38 -2.711 4.861 2.235 1.00 0.00 C ATOM 636 SG CYS A 38 -4.219 4.146 1.541 1.00 0.00 S ATOM 0 H CYS A 38 -2.141 2.880 3.570 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.230 3.957 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.840 4.974 3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.576 5.861 1.823 1.00 0.00 H new ATOM 642 N ILE A 39 0.480 5.490 1.839 1.00 0.00 N ATOM 643 CA ILE A 39 1.527 6.343 2.376 1.00 0.00 C ATOM 644 C ILE A 39 1.779 7.501 1.409 1.00 0.00 C ATOM 645 O ILE A 39 1.395 7.438 0.242 1.00 0.00 O ATOM 646 CB ILE A 39 2.835 5.567 2.612 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.785 6.379 3.498 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.499 5.227 1.287 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.806 5.538 4.228 1.00 0.00 C ATOM 0 H ILE A 39 0.345 5.564 0.831 1.00 0.00 H new ATOM 0 HA ILE A 39 1.192 6.723 3.341 1.00 0.00 H new ATOM 0 HB ILE A 39 2.597 4.635 3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.306 7.111 2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 39 3.198 6.937 4.228 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.422 4.678 1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.826 4.612 0.690 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.726 6.146 0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.442 6.183 4.834 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.295 4.823 4.873 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.419 5.000 3.504 1.00 0.00 H new ATOM 661 N ASP A 40 2.426 8.533 1.930 1.00 0.00 N ATOM 662 CA ASP A 40 2.727 9.709 1.131 1.00 0.00 C ATOM 663 C ASP A 40 4.083 9.520 0.444 1.00 0.00 C ATOM 664 O ASP A 40 4.208 9.734 -0.761 1.00 0.00 O ATOM 665 CB ASP A 40 2.728 10.971 1.995 1.00 0.00 C ATOM 666 CG ASP A 40 3.590 10.876 3.247 1.00 0.00 C ATOM 667 OD1 ASP A 40 4.023 9.794 3.566 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.938 11.901 3.784 1.00 0.00 O ATOM 0 H ASP A 40 2.750 8.579 2.896 1.00 0.00 H new ATOM 0 HA ASP A 40 1.954 9.831 0.372 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.076 11.809 1.392 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.703 11.195 2.291 1.00 0.00 H new ATOM 674 N VAL A 41 5.063 9.123 1.241 1.00 0.00 N ATOM 675 CA VAL A 41 6.414 8.944 0.737 1.00 0.00 C ATOM 676 C VAL A 41 6.793 7.465 0.814 1.00 0.00 C ATOM 677 O VAL A 41 6.643 6.837 1.861 1.00 0.00 O ATOM 678 CB VAL A 41 7.437 9.784 1.525 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.839 9.569 0.974 1.00 0.00 C ATOM 680 CG2 VAL A 41 7.068 11.259 1.475 1.00 0.00 C ATOM 0 H VAL A 41 4.949 8.920 2.234 1.00 0.00 H new ATOM 0 HA VAL A 41 6.434 9.285 -0.298 1.00 0.00 H new ATOM 0 HB VAL A 41 7.420 9.459 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.549 10.170 1.542 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.106 8.515 1.059 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.868 9.868 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.802 11.837 2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.057 11.596 0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.080 11.402 1.914 1.00 0.00 H new ATOM 690 N CYS A 42 7.277 6.952 -0.307 1.00 0.00 N ATOM 691 CA CYS A 42 7.550 5.529 -0.422 1.00 0.00 C ATOM 692 C CYS A 42 8.753 5.200 0.465 1.00 0.00 C ATOM 693 O CYS A 42 9.837 5.749 0.276 1.00 0.00 O ATOM 694 CB CYS A 42 7.779 5.112 -1.875 1.00 0.00 C ATOM 695 SG CYS A 42 7.981 3.312 -2.135 1.00 0.00 S ATOM 0 H CYS A 42 7.487 7.496 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 42 6.684 4.960 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.938 5.459 -2.475 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.668 5.621 -2.248 1.00 0.00 H new ATOM 701 N PRO A 43 8.516 4.276 1.436 1.00 0.00 N ATOM 702 CA PRO A 43 9.562 3.883 2.364 1.00 0.00 C ATOM 703 C PRO A 43 10.618 3.022 1.670 1.00 0.00 C ATOM 704 O PRO A 43 10.286 2.167 0.852 1.00 0.00 O ATOM 705 CB PRO A 43 8.816 3.117 3.461 1.00 0.00 C ATOM 706 CG PRO A 43 7.594 2.595 2.783 1.00 0.00 C ATOM 707 CD PRO A 43 7.227 3.639 1.763 1.00 0.00 C ATOM 0 HA PRO A 43 10.115 4.731 2.767 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.424 2.307 3.864 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.559 3.768 4.296 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.788 1.633 2.308 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.784 2.441 3.496 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.766 3.193 0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.515 4.359 2.166 1.00 0.00 H new ATOM 715 N LYS A 44 11.870 3.279 2.021 1.00 0.00 N ATOM 716 CA LYS A 44 12.976 2.528 1.454 1.00 0.00 C ATOM 717 C LYS A 44 12.958 1.103 2.008 1.00 0.00 C ATOM 718 O LYS A 44 12.355 0.845 3.048 1.00 0.00 O ATOM 719 CB LYS A 44 14.311 3.210 1.756 1.00 0.00 C ATOM 720 CG LYS A 44 14.492 4.565 1.083 1.00 0.00 C ATOM 721 CD LYS A 44 15.832 5.187 1.445 1.00 0.00 C ATOM 722 CE LYS A 44 16.042 6.509 0.720 1.00 0.00 C ATOM 723 NZ LYS A 44 17.347 7.133 1.069 1.00 0.00 N ATOM 0 H LYS A 44 12.142 3.998 2.692 1.00 0.00 H new ATOM 0 HA LYS A 44 12.862 2.492 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.404 3.338 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.121 2.551 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.423 4.448 0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.685 5.233 1.384 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.881 5.349 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.636 4.498 1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.995 6.344 -0.356 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.233 7.194 0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.451 8.031 0.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.382 7.314 2.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.121 6.491 0.804 1.00 0.00 H new ATOM 737 N ASN A 45 13.626 0.213 1.288 1.00 0.00 N ATOM 738 CA ASN A 45 13.593 -1.200 1.628 1.00 0.00 C ATOM 739 C ASN A 45 14.419 -1.434 2.894 1.00 0.00 C ATOM 740 O ASN A 45 15.453 -0.799 3.092 1.00 0.00 O ATOM 741 CB ASN A 45 14.095 -2.066 0.487 1.00 0.00 C ATOM 742 CG ASN A 45 13.186 -2.080 -0.709 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.976 -1.847 -0.597 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.744 -2.429 -1.840 1.00 0.00 N ATOM 0 H ASN A 45 14.193 0.443 0.472 1.00 0.00 H new ATOM 0 HA ASN A 45 12.558 -1.488 1.811 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.079 -1.711 0.180 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.222 -3.087 0.847 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.176 -2.520 -2.682 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.747 -2.610 -1.879 1.00 0.00 H new ATOM 751 N SER A 46 13.931 -2.349 3.719 1.00 0.00 N ATOM 752 CA SER A 46 14.644 -2.725 4.927 1.00 0.00 C ATOM 753 C SER A 46 15.226 -4.132 4.775 1.00 0.00 C ATOM 754 O SER A 46 14.997 -4.798 3.766 1.00 0.00 O ATOM 755 CB SER A 46 13.720 -2.650 6.128 1.00 0.00 C ATOM 756 OG SER A 46 12.709 -3.618 6.075 1.00 0.00 O ATOM 0 H SER A 46 13.049 -2.841 3.574 1.00 0.00 H new ATOM 0 HA SER A 46 15.466 -2.027 5.086 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.301 -2.782 7.041 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.270 -1.658 6.178 1.00 0.00 H new ATOM 0 HG SER A 46 12.594 -3.921 5.150 1.00 0.00 H new ATOM 762 N LEU A 47 15.968 -4.543 5.793 1.00 0.00 N ATOM 763 CA LEU A 47 16.648 -5.827 5.753 1.00 0.00 C ATOM 764 C LEU A 47 15.633 -6.944 6.003 1.00 0.00 C ATOM 765 O LEU A 47 15.840 -8.081 5.583 1.00 0.00 O ATOM 766 CB LEU A 47 17.779 -5.870 6.788 1.00 0.00 C ATOM 767 CG LEU A 47 18.916 -4.868 6.555 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.905 -4.923 7.710 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.608 -5.179 5.236 1.00 0.00 C ATOM 0 H LEU A 47 16.113 -4.010 6.650 1.00 0.00 H new ATOM 0 HA LEU A 47 17.096 -5.969 4.769 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.354 -5.689 7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.199 -6.876 6.801 1.00 0.00 H new ATOM 0 HG LEU A 47 18.506 -3.859 6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.709 -4.208 7.535 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.393 -4.674 8.639 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.323 -5.927 7.784 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.416 -4.466 5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 47 20.017 -6.189 5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.888 -5.105 4.421 1.00 0.00 H new ATOM 781 N LEU A 48 14.556 -6.579 6.686 1.00 0.00 N ATOM 782 CA LEU A 48 13.592 -7.566 7.144 1.00 0.00 C ATOM 783 C LEU A 48 12.422 -7.625 6.159 1.00 0.00 C ATOM 784 O LEU A 48 12.019 -8.707 5.735 1.00 0.00 O ATOM 785 CB LEU A 48 13.105 -7.226 8.559 1.00 0.00 C ATOM 786 CG LEU A 48 14.192 -7.223 9.640 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.598 -6.802 10.977 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.815 -8.608 9.740 1.00 0.00 C ATOM 0 H LEU A 48 14.331 -5.615 6.933 1.00 0.00 H new ATOM 0 HA LEU A 48 14.068 -8.546 7.186 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.634 -6.243 8.537 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.335 -7.943 8.843 1.00 0.00 H new ATOM 0 HG LEU A 48 14.969 -6.507 9.371 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.378 -6.803 11.738 1.00 0.00 H new ATOM 0 HD12 LEU A 48 13.178 -5.800 10.889 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.812 -7.501 11.262 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.588 -8.605 10.509 1.00 0.00 H new ATOM 0 HD22 LEU A 48 14.046 -9.335 10.001 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.258 -8.878 8.781 1.00 0.00 H new ATOM 800 N VAL A 49 11.911 -6.450 5.825 1.00 0.00 N ATOM 801 CA VAL A 49 10.730 -6.360 4.984 1.00 0.00 C ATOM 802 C VAL A 49 11.038 -5.474 3.774 1.00 0.00 C ATOM 803 O VAL A 49 11.807 -4.521 3.878 1.00 0.00 O ATOM 804 CB VAL A 49 9.521 -5.791 5.751 1.00 0.00 C ATOM 805 CG1 VAL A 49 9.093 -6.745 6.856 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.852 -4.423 6.329 1.00 0.00 C ATOM 0 H VAL A 49 12.293 -5.552 6.121 1.00 0.00 H new ATOM 0 HA VAL A 49 10.469 -7.367 4.658 1.00 0.00 H new ATOM 0 HB VAL A 49 8.692 -5.679 5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.238 -6.327 7.387 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.815 -7.705 6.421 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.919 -6.888 7.553 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.987 -4.036 6.867 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.695 -4.512 7.014 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.111 -3.740 5.521 1.00 0.00 H new ATOM 816 N LYS A 50 10.421 -5.823 2.654 1.00 0.00 N ATOM 817 CA LYS A 50 10.616 -5.070 1.427 1.00 0.00 C ATOM 818 C LYS A 50 9.394 -4.186 1.176 1.00 0.00 C ATOM 819 O LYS A 50 8.268 -4.575 1.486 1.00 0.00 O ATOM 820 CB LYS A 50 10.858 -6.010 0.244 1.00 0.00 C ATOM 821 CG LYS A 50 11.066 -5.302 -1.088 1.00 0.00 C ATOM 822 CD LYS A 50 11.278 -6.299 -2.217 1.00 0.00 C ATOM 823 CE LYS A 50 11.476 -5.593 -3.551 1.00 0.00 C ATOM 824 NZ LYS A 50 11.619 -6.557 -4.676 1.00 0.00 N ATOM 0 H LYS A 50 9.786 -6.617 2.571 1.00 0.00 H new ATOM 0 HA LYS A 50 11.498 -4.439 1.532 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.733 -6.624 0.456 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.008 -6.687 0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.200 -4.677 -1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.928 -4.639 -1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.148 -6.919 -1.999 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.419 -6.967 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.628 -4.935 -3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.363 -4.962 -3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.752 -6.035 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.443 -7.168 -4.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.762 -7.142 -4.743 1.00 0.00 H new ATOM 838 N TYR A 51 9.654 -3.014 0.617 1.00 0.00 N ATOM 839 CA TYR A 51 8.595 -2.052 0.366 1.00 0.00 C ATOM 840 C TYR A 51 8.435 -1.793 -1.134 1.00 0.00 C ATOM 841 O TYR A 51 9.398 -1.443 -1.815 1.00 0.00 O ATOM 842 CB TYR A 51 8.880 -0.742 1.103 1.00 0.00 C ATOM 843 CG TYR A 51 8.854 -0.869 2.610 1.00 0.00 C ATOM 844 CD1 TYR A 51 10.010 -1.153 3.322 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.673 -0.701 3.317 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.992 -1.270 4.698 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.643 -0.815 4.694 1.00 0.00 C ATOM 848 CZ TYR A 51 8.805 -1.100 5.381 1.00 0.00 C ATOM 849 OH TYR A 51 8.780 -1.214 6.752 1.00 0.00 O ATOM 0 H TYR A 51 10.584 -2.708 0.330 1.00 0.00 H new ATOM 0 HA TYR A 51 7.661 -2.470 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.857 -0.369 0.796 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.145 0.003 0.798 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.941 -1.285 2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.761 -0.477 2.783 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.901 -1.493 5.236 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.715 -0.682 5.230 1.00 0.00 H new ATOM 0 HH TYR A 51 7.867 -1.065 7.076 1.00 0.00 H new ATOM 859 N VAL A 52 7.210 -1.973 -1.606 1.00 0.00 N ATOM 860 CA VAL A 52 6.870 -1.604 -2.970 1.00 0.00 C ATOM 861 C VAL A 52 5.679 -0.645 -2.952 1.00 0.00 C ATOM 862 O VAL A 52 4.672 -0.913 -2.301 1.00 0.00 O ATOM 863 CB VAL A 52 6.535 -2.836 -3.831 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.222 -2.417 -5.260 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.683 -3.832 -3.808 1.00 0.00 C ATOM 0 H VAL A 52 6.440 -2.370 -1.068 1.00 0.00 H new ATOM 0 HA VAL A 52 7.738 -1.118 -3.415 1.00 0.00 H new ATOM 0 HB VAL A 52 5.653 -3.319 -3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.987 -3.300 -5.855 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.367 -1.741 -5.262 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.087 -1.910 -5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.428 -4.696 -4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.583 -3.360 -4.203 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.863 -4.156 -2.783 1.00 0.00 H new ATOM 875 N CYS A 53 5.834 0.454 -3.677 1.00 0.00 N ATOM 876 CA CYS A 53 4.783 1.456 -3.754 1.00 0.00 C ATOM 877 C CYS A 53 4.380 1.617 -5.221 1.00 0.00 C ATOM 878 O CYS A 53 5.110 1.201 -6.117 1.00 0.00 O ATOM 879 CB CYS A 53 5.221 2.782 -3.130 1.00 0.00 C ATOM 880 SG CYS A 53 6.166 2.625 -1.573 1.00 0.00 S ATOM 0 H CYS A 53 6.672 0.673 -4.216 1.00 0.00 H new ATOM 0 HA CYS A 53 3.919 1.128 -3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.829 3.324 -3.854 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.335 3.388 -2.941 1.00 0.00 H new ATOM 886 N CYS A 54 3.218 2.222 -5.418 1.00 0.00 N ATOM 887 CA CYS A 54 2.769 2.562 -6.758 1.00 0.00 C ATOM 888 C CYS A 54 1.674 3.624 -6.642 1.00 0.00 C ATOM 889 O CYS A 54 0.940 3.659 -5.655 1.00 0.00 O ATOM 890 CB CYS A 54 2.289 1.327 -7.522 1.00 0.00 C ATOM 891 SG CYS A 54 1.269 0.166 -6.543 1.00 0.00 S ATOM 0 H CYS A 54 2.574 2.486 -4.672 1.00 0.00 H new ATOM 0 HA CYS A 54 3.603 2.964 -7.334 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.712 1.654 -8.387 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.159 0.792 -7.903 1.00 0.00 H new ATOM 897 N ASN A 55 1.596 4.462 -7.665 1.00 0.00 N ATOM 898 CA ASN A 55 0.909 5.737 -7.538 1.00 0.00 C ATOM 899 C ASN A 55 -0.437 5.659 -8.258 1.00 0.00 C ATOM 900 O ASN A 55 -0.904 6.649 -8.819 1.00 0.00 O ATOM 901 CB ASN A 55 1.744 6.885 -8.075 1.00 0.00 C ATOM 902 CG ASN A 55 2.080 6.758 -9.535 1.00 0.00 C ATOM 903 OD1 ASN A 55 1.863 5.710 -10.154 1.00 0.00 O ATOM 904 ND2 ASN A 55 2.684 7.790 -10.067 1.00 0.00 N ATOM 0 H ASN A 55 1.997 4.283 -8.586 1.00 0.00 H new ATOM 0 HA ASN A 55 0.744 5.936 -6.479 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.206 7.819 -7.915 1.00 0.00 H new ATOM 0 HB3 ASN A 55 2.669 6.948 -7.503 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.000 7.752 -11.036 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.839 8.632 -9.513 1.00 0.00 H new ATOM 911 N THR A 56 -1.026 4.473 -8.221 1.00 0.00 N ATOM 912 CA THR A 56 -2.338 4.269 -8.807 1.00 0.00 C ATOM 913 C THR A 56 -3.232 3.475 -7.851 1.00 0.00 C ATOM 914 O THR A 56 -2.761 2.967 -6.834 1.00 0.00 O ATOM 915 CB THR A 56 -2.250 3.533 -10.157 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.581 2.278 -9.976 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.484 4.369 -11.170 1.00 0.00 C ATOM 0 H THR A 56 -0.617 3.642 -7.793 1.00 0.00 H new ATOM 0 HA THR A 56 -2.772 5.254 -8.981 1.00 0.00 H new ATOM 0 HB THR A 56 -3.260 3.364 -10.529 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.527 1.809 -10.835 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.431 3.834 -12.118 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.996 5.320 -11.318 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.475 4.553 -10.801 1.00 0.00 H new ATOM 925 N ASP A 57 -4.504 3.392 -8.210 1.00 0.00 N ATOM 926 CA ASP A 57 -5.502 2.836 -7.313 1.00 0.00 C ATOM 927 C ASP A 57 -5.416 1.308 -7.350 1.00 0.00 C ATOM 928 O ASP A 57 -5.307 0.714 -8.421 1.00 0.00 O ATOM 929 CB ASP A 57 -6.906 3.309 -7.696 1.00 0.00 C ATOM 930 CG ASP A 57 -7.178 4.777 -7.398 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.930 5.194 -6.291 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.483 5.502 -8.314 1.00 0.00 O ATOM 0 H ASP A 57 -4.867 3.701 -9.112 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.304 3.184 -6.299 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -7.058 3.133 -8.761 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.638 2.701 -7.165 1.00 0.00 H new ATOM 938 N ARG A 58 -5.470 0.716 -6.165 1.00 0.00 N ATOM 939 CA ARG A 58 -5.551 -0.731 -6.055 1.00 0.00 C ATOM 940 C ARG A 58 -4.422 -1.389 -6.850 1.00 0.00 C ATOM 941 O ARG A 58 -4.592 -2.481 -7.389 1.00 0.00 O ATOM 942 CB ARG A 58 -6.895 -1.247 -6.570 1.00 0.00 C ATOM 943 CG ARG A 58 -8.055 -0.658 -5.763 1.00 0.00 C ATOM 944 CD ARG A 58 -9.368 -0.752 -6.541 1.00 0.00 C ATOM 945 NE ARG A 58 -9.404 0.280 -7.602 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.340 0.336 -8.572 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.276 1.302 -9.467 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.330 -0.582 -8.624 1.00 0.00 N ATOM 0 H ARG A 58 -5.459 1.212 -5.274 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.455 -0.989 -5.000 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -7.010 -0.986 -7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.919 -2.335 -6.507 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -8.151 -1.189 -4.816 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.844 0.384 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.468 -1.743 -6.983 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -10.212 -0.619 -5.864 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.675 0.994 -7.599 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.527 1.992 -9.419 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.976 1.359 -10.207 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.374 -1.325 -7.926 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -12.034 -0.532 -9.361 1.00 0.00 H new ATOM 962 N CYS A 59 -3.293 -0.695 -6.898 1.00 0.00 N ATOM 963 CA CYS A 59 -2.176 -1.139 -7.714 1.00 0.00 C ATOM 964 C CYS A 59 -1.350 -2.133 -6.894 1.00 0.00 C ATOM 965 O CYS A 59 -0.617 -2.947 -7.455 1.00 0.00 O ATOM 966 CB CYS A 59 -1.394 0.149 -7.974 1.00 0.00 C ATOM 967 SG CYS A 59 -0.622 0.867 -6.505 1.00 0.00 S ATOM 0 H CYS A 59 -3.129 0.171 -6.385 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.458 -1.638 -8.641 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.619 -0.054 -8.713 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.067 0.886 -8.412 1.00 0.00 H new ATOM 973 N ASN A 60 -1.498 -2.036 -5.582 1.00 0.00 N ATOM 974 CA ASN A 60 -0.871 -2.993 -4.685 1.00 0.00 C ATOM 975 C ASN A 60 -1.889 -4.067 -4.298 1.00 0.00 C ATOM 976 O ASN A 60 -1.519 -5.123 -3.787 1.00 0.00 O ATOM 977 CB ASN A 60 -0.391 -2.311 -3.402 1.00 0.00 C ATOM 978 CG ASN A 60 -1.569 -1.759 -2.600 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.726 -1.935 -2.946 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.215 -1.082 -1.511 1.00 0.00 N ATOM 981 OXT ASN A 60 -3.059 -3.881 -4.491 1.00 0.00 O ATOM 0 H ASN A 60 -2.043 -1.310 -5.117 1.00 0.00 H new ATOM 0 HA ASN A 60 -0.017 -3.431 -5.202 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.165 -3.024 -2.793 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.295 -1.501 -3.651 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -1.930 -0.674 -0.909 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.228 -0.971 -1.278 1.00 0.00 H new TER 988 ASN A 60