USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 445 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 33 CYS SG : rot -101:sc= 1.29 USER MOD Set 1.2: A 36 CYS SG : rot 25:sc= 0.748 USER MOD Set 1.3: A 56 CYS SG : rot -136:sc= -7.1! USER MOD Set 2.1: A 6 CYS SG : rot 179:sc= 2.15 USER MOD Set 2.2: A 9 CYS SG : rot -52:sc= -2.7! USER MOD Set 2.3: A 27 HIS : no HD1:sc= -2.52! C(o=-3.6!,f=-4.2!) USER MOD Set 2.4: A 30 CYS SG : rot 137:sc= -0.474 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 11 GLN : amide:sc= 0.376 X(o=0.38,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 17 TYR OH : rot 7:sc= 0.764 USER MOD Single : A 20 LYS NZ :NH3+ -138:sc= 0.387 (180deg=-0.0564) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0523 F(o=-0.57,f=-0.052) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -80:sc= 0.335 USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 98 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 102 ASN :FLIP amide:sc= -5.18! C(o=-7.3!,f=-5.2!) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LEU A 3 -17.034 -6.728 -5.399 1.00 0.00 N ATOM 22 CA LEU A 3 -16.669 -5.364 -5.044 1.00 0.00 C ATOM 23 C LEU A 3 -15.317 -5.002 -5.644 1.00 0.00 C ATOM 24 O LEU A 3 -15.240 -4.357 -6.692 1.00 0.00 O ATOM 25 CB LEU A 3 -16.629 -5.195 -3.523 1.00 0.00 C ATOM 26 CG LEU A 3 -17.930 -5.540 -2.799 1.00 0.00 C ATOM 27 CD1 LEU A 3 -17.635 -6.117 -1.424 1.00 0.00 C ATOM 28 CD2 LEU A 3 -18.822 -4.313 -2.683 1.00 0.00 C ATOM 0 HA LEU A 3 -17.426 -4.692 -5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -15.832 -5.822 -3.124 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.367 -4.162 -3.294 1.00 0.00 H new ATOM 0 HG LEU A 3 -18.459 -6.292 -3.384 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.572 -6.357 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.037 -7.022 -1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.084 -5.386 -0.833 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.743 -4.580 -2.165 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.302 -3.537 -2.122 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.061 -3.942 -3.679 1.00 0.00 H new ATOM 40 N LEU A 4 -14.257 -5.468 -5.006 1.00 0.00 N ATOM 41 CA LEU A 4 -12.908 -5.235 -5.488 1.00 0.00 C ATOM 42 C LEU A 4 -12.153 -6.555 -5.561 1.00 0.00 C ATOM 43 O LEU A 4 -12.542 -7.531 -4.926 1.00 0.00 O ATOM 44 CB LEU A 4 -12.169 -4.267 -4.563 1.00 0.00 C ATOM 45 CG LEU A 4 -12.955 -3.022 -4.148 1.00 0.00 C ATOM 46 CD1 LEU A 4 -13.082 -2.952 -2.635 1.00 0.00 C ATOM 47 CD2 LEU A 4 -12.287 -1.767 -4.689 1.00 0.00 C ATOM 0 H LEU A 4 -14.307 -6.014 -4.146 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.964 -4.793 -6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.874 -4.806 -3.663 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.252 -3.948 -5.058 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.957 -3.088 -4.573 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.644 -2.060 -2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.604 -3.837 -2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.089 -2.908 -2.188 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.859 -0.890 -4.385 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.274 -1.695 -4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.249 -1.815 -5.777 1.00 0.00 H new ATOM 59 N THR A 5 -11.051 -6.575 -6.288 1.00 0.00 N ATOM 60 CA THR A 5 -10.229 -7.772 -6.369 1.00 0.00 C ATOM 61 C THR A 5 -8.752 -7.438 -6.243 1.00 0.00 C ATOM 62 O THR A 5 -8.254 -6.516 -6.887 1.00 0.00 O ATOM 63 CB THR A 5 -10.464 -8.550 -7.673 1.00 0.00 C ATOM 64 OG1 THR A 5 -11.068 -7.703 -8.664 1.00 0.00 O ATOM 65 CG2 THR A 5 -11.357 -9.748 -7.411 1.00 0.00 C ATOM 0 H THR A 5 -10.705 -5.782 -6.828 1.00 0.00 H new ATOM 0 HA THR A 5 -10.528 -8.404 -5.533 1.00 0.00 H new ATOM 0 HB THR A 5 -9.500 -8.895 -8.047 1.00 0.00 H new ATOM 0 HG1 THR A 5 -11.209 -8.213 -9.489 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.517 -10.293 -8.341 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.880 -10.405 -6.684 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.316 -9.408 -7.019 1.00 0.00 H new ATOM 73 N CYS A 6 -8.085 -8.157 -5.355 1.00 0.00 N ATOM 74 CA CYS A 6 -6.683 -7.933 -5.080 1.00 0.00 C ATOM 75 C CYS A 6 -5.827 -8.720 -6.059 1.00 0.00 C ATOM 76 O CYS A 6 -6.160 -9.852 -6.419 1.00 0.00 O ATOM 77 CB CYS A 6 -6.388 -8.324 -3.627 1.00 0.00 C ATOM 78 SG CYS A 6 -4.818 -9.201 -3.343 1.00 0.00 S ATOM 0 H CYS A 6 -8.503 -8.910 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.440 -6.878 -5.209 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.391 -7.419 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.203 -8.952 -3.267 1.00 0.00 H new ATOM 0 HG CYS A 6 -4.679 -9.442 -2.073 1.00 0.00 H new ATOM 83 N GLY A 7 -4.782 -8.086 -6.560 1.00 0.00 N ATOM 84 CA GLY A 7 -3.939 -8.719 -7.550 1.00 0.00 C ATOM 85 C GLY A 7 -2.861 -9.583 -6.927 1.00 0.00 C ATOM 86 O GLY A 7 -1.992 -10.099 -7.631 1.00 0.00 O ATOM 0 H GLY A 7 -4.501 -7.141 -6.298 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.555 -9.331 -8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.473 -7.953 -8.169 1.00 0.00 H new ATOM 90 N GLY A 8 -2.895 -9.713 -5.608 1.00 0.00 N ATOM 91 CA GLY A 8 -1.887 -10.489 -4.916 1.00 0.00 C ATOM 92 C GLY A 8 -2.346 -11.900 -4.630 1.00 0.00 C ATOM 93 O GLY A 8 -1.558 -12.847 -4.710 1.00 0.00 O ATOM 0 H GLY A 8 -3.603 -9.294 -5.005 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.979 -10.520 -5.518 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.632 -9.995 -3.978 1.00 0.00 H new ATOM 97 N CYS A 9 -3.613 -12.046 -4.270 1.00 0.00 N ATOM 98 CA CYS A 9 -4.154 -13.356 -3.947 1.00 0.00 C ATOM 99 C CYS A 9 -5.408 -13.658 -4.767 1.00 0.00 C ATOM 100 O CYS A 9 -5.792 -14.820 -4.916 1.00 0.00 O ATOM 101 CB CYS A 9 -4.459 -13.443 -2.456 1.00 0.00 C ATOM 102 SG CYS A 9 -5.886 -12.449 -1.932 1.00 0.00 S ATOM 0 H CYS A 9 -4.281 -11.279 -4.195 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.403 -14.104 -4.201 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.640 -14.485 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.580 -13.121 -1.897 1.00 0.00 H new ATOM 0 HG CYS A 9 -5.739 -11.226 -2.347 1.00 0.00 H new ATOM 107 N GLN A 10 -6.025 -12.604 -5.307 1.00 0.00 N ATOM 108 CA GLN A 10 -7.203 -12.733 -6.167 1.00 0.00 C ATOM 109 C GLN A 10 -8.396 -13.345 -5.428 1.00 0.00 C ATOM 110 O GLN A 10 -9.236 -14.009 -6.038 1.00 0.00 O ATOM 111 CB GLN A 10 -6.870 -13.563 -7.408 1.00 0.00 C ATOM 112 CG GLN A 10 -6.886 -12.757 -8.697 1.00 0.00 C ATOM 113 CD GLN A 10 -8.257 -12.719 -9.340 1.00 0.00 C ATOM 114 OE1 GLN A 10 -8.871 -13.756 -9.584 1.00 0.00 O ATOM 115 NE2 GLN A 10 -8.744 -11.524 -9.624 1.00 0.00 N ATOM 0 H GLN A 10 -5.723 -11.641 -5.161 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.489 -11.726 -6.472 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.885 -14.012 -7.282 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -7.585 -14.381 -7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.557 -11.739 -8.489 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.171 -13.186 -9.399 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.203 -10.688 -9.405 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.661 -11.438 -10.062 1.00 0.00 H new ATOM 124 N GLN A 11 -8.441 -13.175 -4.111 1.00 0.00 N ATOM 125 CA GLN A 11 -9.508 -13.768 -3.302 1.00 0.00 C ATOM 126 C GLN A 11 -10.712 -12.830 -3.178 1.00 0.00 C ATOM 127 O GLN A 11 -11.662 -13.136 -2.454 1.00 0.00 O ATOM 128 CB GLN A 11 -8.980 -14.135 -1.906 1.00 0.00 C ATOM 129 CG GLN A 11 -8.935 -12.965 -0.932 1.00 0.00 C ATOM 130 CD GLN A 11 -9.591 -13.273 0.398 1.00 0.00 C ATOM 131 OE1 GLN A 11 -9.153 -14.159 1.134 1.00 0.00 O ATOM 132 NE2 GLN A 11 -10.645 -12.541 0.718 1.00 0.00 N ATOM 0 H GLN A 11 -7.757 -12.635 -3.580 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.840 -14.673 -3.810 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.609 -14.920 -1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -7.977 -14.550 -2.006 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.896 -12.682 -0.761 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.429 -12.105 -1.384 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.976 -11.817 0.080 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.127 -12.700 1.603 1.00 0.00 H new ATOM 141 N ASN A 12 -10.643 -11.682 -3.861 1.00 0.00 N ATOM 142 CA ASN A 12 -11.701 -10.662 -3.815 1.00 0.00 C ATOM 143 C ASN A 12 -11.676 -9.922 -2.474 1.00 0.00 C ATOM 144 O ASN A 12 -11.593 -10.535 -1.407 1.00 0.00 O ATOM 145 CB ASN A 12 -13.089 -11.281 -4.098 1.00 0.00 C ATOM 146 CG ASN A 12 -14.227 -10.632 -3.323 1.00 0.00 C ATOM 147 OD1 ASN A 12 -14.459 -9.427 -3.418 1.00 0.00 O ATOM 148 ND2 ASN A 12 -14.969 -11.435 -2.576 1.00 0.00 N ATOM 0 H ASN A 12 -9.856 -11.433 -4.460 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.508 -9.934 -4.603 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.299 -11.203 -5.165 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.058 -12.343 -3.856 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.762 -11.059 -2.056 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.748 -12.429 -2.521 1.00 0.00 H new ATOM 155 N ILE A 13 -11.702 -8.599 -2.543 1.00 0.00 N ATOM 156 CA ILE A 13 -11.664 -7.768 -1.348 1.00 0.00 C ATOM 157 C ILE A 13 -13.063 -7.271 -0.997 1.00 0.00 C ATOM 158 O ILE A 13 -13.608 -6.392 -1.666 1.00 0.00 O ATOM 159 CB ILE A 13 -10.722 -6.557 -1.516 1.00 0.00 C ATOM 160 CG1 ILE A 13 -9.609 -6.882 -2.506 1.00 0.00 C ATOM 161 CG2 ILE A 13 -10.128 -6.145 -0.175 1.00 0.00 C ATOM 162 CD1 ILE A 13 -9.169 -5.694 -3.329 1.00 0.00 C ATOM 0 H ILE A 13 -11.749 -8.076 -3.417 1.00 0.00 H new ATOM 0 HA ILE A 13 -11.280 -8.391 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.306 -5.723 -1.905 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.751 -7.274 -1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -9.948 -7.672 -3.176 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -9.467 -5.290 -0.317 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -10.931 -5.873 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -9.560 -6.977 0.242 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.375 -5.998 -4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -10.015 -5.315 -3.902 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -8.799 -4.910 -2.668 1.00 0.00 H new ATOM 174 N GLY A 14 -13.644 -7.853 0.046 1.00 0.00 N ATOM 175 CA GLY A 14 -14.969 -7.453 0.487 1.00 0.00 C ATOM 176 C GLY A 14 -14.910 -6.287 1.429 1.00 0.00 C ATOM 177 O GLY A 14 -15.932 -5.695 1.772 1.00 0.00 O ATOM 0 H GLY A 14 -13.219 -8.599 0.597 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -15.577 -7.191 -0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -15.459 -8.294 0.978 1.00 0.00 H new ATOM 181 N ASP A 15 -13.701 -5.929 1.801 1.00 0.00 N ATOM 182 CA ASP A 15 -13.473 -4.795 2.662 1.00 0.00 C ATOM 183 C ASP A 15 -12.797 -3.698 1.872 1.00 0.00 C ATOM 184 O ASP A 15 -11.908 -3.956 1.071 1.00 0.00 O ATOM 185 CB ASP A 15 -12.595 -5.167 3.860 1.00 0.00 C ATOM 186 CG ASP A 15 -12.554 -6.659 4.142 1.00 0.00 C ATOM 187 OD1 ASP A 15 -11.929 -7.410 3.362 1.00 0.00 O ATOM 188 OD2 ASP A 15 -13.142 -7.090 5.153 1.00 0.00 O ATOM 0 H ASP A 15 -12.852 -6.416 1.515 1.00 0.00 H new ATOM 0 HA ASP A 15 -14.438 -4.455 3.039 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -11.580 -4.811 3.681 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -12.963 -4.648 4.745 1.00 0.00 H new ATOM 193 N ARG A 16 -13.155 -2.470 2.166 1.00 0.00 N ATOM 194 CA ARG A 16 -12.505 -1.333 1.542 1.00 0.00 C ATOM 195 C ARG A 16 -11.503 -0.690 2.487 1.00 0.00 C ATOM 196 O ARG A 16 -11.029 0.414 2.233 1.00 0.00 O ATOM 197 CB ARG A 16 -13.513 -0.304 1.016 1.00 0.00 C ATOM 198 CG ARG A 16 -14.916 -0.462 1.567 1.00 0.00 C ATOM 199 CD ARG A 16 -15.600 0.879 1.733 1.00 0.00 C ATOM 200 NE ARG A 16 -16.807 0.992 0.911 1.00 0.00 N ATOM 201 CZ ARG A 16 -18.000 1.358 1.383 1.00 0.00 C ATOM 202 NH1 ARG A 16 -18.157 1.600 2.679 1.00 0.00 N ATOM 203 NH2 ARG A 16 -19.032 1.482 0.554 1.00 0.00 N ATOM 0 H ARG A 16 -13.890 -2.229 2.831 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.961 -1.712 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -13.152 0.696 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -13.553 -0.375 -0.071 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -15.503 -1.091 0.897 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -14.875 -0.973 2.529 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -15.862 1.024 2.781 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -14.905 1.675 1.465 1.00 0.00 H new ATOM 0 HE ARG A 16 -16.731 0.778 -0.083 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -17.365 1.506 3.315 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -19.070 1.880 3.039 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -18.911 1.297 -0.442 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -19.944 1.762 0.914 1.00 0.00 H new ATOM 217 N TYR A 17 -10.992 -1.484 3.424 1.00 0.00 N ATOM 218 CA TYR A 17 -9.840 -1.051 4.194 1.00 0.00 C ATOM 219 C TYR A 17 -8.644 -1.842 3.722 1.00 0.00 C ATOM 220 O TYR A 17 -8.509 -3.026 4.040 1.00 0.00 O ATOM 221 CB TYR A 17 -10.030 -1.232 5.698 1.00 0.00 C ATOM 222 CG TYR A 17 -9.600 0.003 6.448 1.00 0.00 C ATOM 223 CD1 TYR A 17 -10.013 1.226 5.980 1.00 0.00 C ATOM 224 CD2 TYR A 17 -8.831 -0.034 7.604 1.00 0.00 C ATOM 225 CE1 TYR A 17 -9.692 2.393 6.621 1.00 0.00 C ATOM 226 CE2 TYR A 17 -8.491 1.139 8.262 1.00 0.00 C ATOM 227 CZ TYR A 17 -8.930 2.354 7.765 1.00 0.00 C ATOM 228 OH TYR A 17 -8.608 3.530 8.408 1.00 0.00 O ATOM 0 H TYR A 17 -11.350 -2.409 3.662 1.00 0.00 H new ATOM 0 HA TYR A 17 -9.697 0.017 4.033 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.077 -1.447 5.913 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.452 -2.090 6.041 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -10.608 1.269 5.080 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.495 -0.984 7.994 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.036 3.339 6.230 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.887 1.104 9.157 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.089 4.274 7.990 1.00 0.00 H new ATOM 238 N PHE A 18 -7.952 -1.269 2.760 1.00 0.00 N ATOM 239 CA PHE A 18 -6.941 -2.007 2.017 1.00 0.00 C ATOM 240 C PHE A 18 -6.036 -1.063 1.236 1.00 0.00 C ATOM 241 O PHE A 18 -6.032 0.141 1.479 1.00 0.00 O ATOM 242 CB PHE A 18 -7.618 -3.006 1.069 1.00 0.00 C ATOM 243 CG PHE A 18 -8.430 -2.370 -0.035 1.00 0.00 C ATOM 244 CD1 PHE A 18 -9.458 -1.474 0.241 1.00 0.00 C ATOM 245 CD2 PHE A 18 -8.161 -2.679 -1.356 1.00 0.00 C ATOM 246 CE1 PHE A 18 -10.193 -0.910 -0.784 1.00 0.00 C ATOM 247 CE2 PHE A 18 -8.895 -2.118 -2.379 1.00 0.00 C ATOM 248 CZ PHE A 18 -9.910 -1.232 -2.093 1.00 0.00 C ATOM 0 H PHE A 18 -8.067 -0.297 2.471 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.320 -2.552 2.728 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.852 -3.639 0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.269 -3.658 1.652 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.683 -1.217 1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.364 -3.370 -1.589 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.990 -0.216 -0.559 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.674 -2.373 -3.405 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.483 -0.790 -2.894 1.00 0.00 H new ATOM 258 N LEU A 19 -5.244 -1.619 0.327 1.00 0.00 N ATOM 259 CA LEU A 19 -4.283 -0.844 -0.432 1.00 0.00 C ATOM 260 C LEU A 19 -4.504 -1.000 -1.929 1.00 0.00 C ATOM 261 O LEU A 19 -4.809 -2.087 -2.403 1.00 0.00 O ATOM 262 CB LEU A 19 -2.872 -1.318 -0.088 1.00 0.00 C ATOM 263 CG LEU A 19 -2.362 -0.908 1.288 1.00 0.00 C ATOM 264 CD1 LEU A 19 -1.259 -1.847 1.746 1.00 0.00 C ATOM 265 CD2 LEU A 19 -1.873 0.527 1.260 1.00 0.00 C ATOM 0 H LEU A 19 -5.253 -2.613 0.100 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.411 0.207 -0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.845 -2.405 -0.157 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.184 -0.934 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.183 -0.976 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.906 -1.540 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.646 -2.864 1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.432 -1.811 1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.511 0.808 2.249 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.063 0.621 0.537 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.693 1.185 0.973 1.00 0.00 H new ATOM 277 N LYS A 20 -4.256 0.067 -2.677 1.00 0.00 N ATOM 278 CA LYS A 20 -4.276 0.017 -4.135 1.00 0.00 C ATOM 279 C LYS A 20 -3.237 0.996 -4.667 1.00 0.00 C ATOM 280 O LYS A 20 -2.958 1.986 -3.994 1.00 0.00 O ATOM 281 CB LYS A 20 -5.640 0.418 -4.704 1.00 0.00 C ATOM 282 CG LYS A 20 -6.801 0.285 -3.738 1.00 0.00 C ATOM 283 CD LYS A 20 -7.371 1.643 -3.360 1.00 0.00 C ATOM 284 CE LYS A 20 -8.879 1.683 -3.543 1.00 0.00 C ATOM 285 NZ LYS A 20 -9.272 2.325 -4.824 1.00 0.00 N ATOM 0 H LYS A 20 -4.036 0.987 -2.294 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.063 -1.008 -4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.586 1.453 -5.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.845 -0.195 -5.582 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.583 -0.326 -4.189 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.470 -0.235 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.123 1.867 -2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.908 2.417 -3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.274 0.668 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.330 2.227 -2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.087 2.951 -4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.475 2.882 -5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.530 1.592 -5.515 1.00 0.00 H new ATOM 299 N ALA A 21 -2.776 0.784 -5.907 1.00 0.00 N ATOM 300 CA ALA A 21 -1.873 1.733 -6.596 1.00 0.00 C ATOM 301 C ALA A 21 -1.195 1.092 -7.800 1.00 0.00 C ATOM 302 O ALA A 21 -1.201 1.655 -8.892 1.00 0.00 O ATOM 303 CB ALA A 21 -0.786 2.275 -5.669 1.00 0.00 C ATOM 0 H ALA A 21 -3.012 -0.039 -6.461 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.509 2.556 -6.924 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.149 2.967 -6.220 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.249 2.797 -4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.183 1.448 -5.293 1.00 0.00 H new ATOM 309 N ILE A 22 -0.445 0.025 -7.518 1.00 0.00 N ATOM 310 CA ILE A 22 0.458 -0.606 -8.490 1.00 0.00 C ATOM 311 C ILE A 22 -0.139 -0.724 -9.890 1.00 0.00 C ATOM 312 O ILE A 22 0.528 -0.434 -10.877 1.00 0.00 O ATOM 313 CB ILE A 22 0.881 -2.010 -8.017 1.00 0.00 C ATOM 314 CG1 ILE A 22 1.172 -2.002 -6.512 1.00 0.00 C ATOM 315 CG2 ILE A 22 2.081 -2.492 -8.815 1.00 0.00 C ATOM 316 CD1 ILE A 22 2.193 -3.029 -6.071 1.00 0.00 C ATOM 0 H ILE A 22 -0.445 -0.430 -6.605 1.00 0.00 H new ATOM 0 HA ILE A 22 1.323 0.055 -8.551 1.00 0.00 H new ATOM 0 HB ILE A 22 0.061 -2.707 -8.191 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.524 -1.011 -6.227 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.241 -2.177 -5.973 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.371 -3.485 -8.472 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.821 -2.535 -9.873 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.913 -1.802 -8.674 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.340 -2.956 -4.993 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.836 -4.028 -6.322 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.139 -2.843 -6.580 1.00 0.00 H new ATOM 328 N ASP A 23 -1.385 -1.162 -9.959 1.00 0.00 N ATOM 329 CA ASP A 23 -2.091 -1.342 -11.229 1.00 0.00 C ATOM 330 C ASP A 23 -3.480 -1.879 -10.956 1.00 0.00 C ATOM 331 O ASP A 23 -4.355 -1.878 -11.819 1.00 0.00 O ATOM 332 CB ASP A 23 -1.343 -2.321 -12.142 1.00 0.00 C ATOM 333 CG ASP A 23 -1.663 -2.113 -13.608 1.00 0.00 C ATOM 334 OD1 ASP A 23 -0.978 -1.299 -14.259 1.00 0.00 O ATOM 335 OD2 ASP A 23 -2.583 -2.779 -14.122 1.00 0.00 O ATOM 0 H ASP A 23 -1.941 -1.405 -9.139 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.149 -0.376 -11.731 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.270 -2.207 -11.989 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.599 -3.342 -11.860 1.00 0.00 H new ATOM 340 N GLN A 24 -3.649 -2.379 -9.748 1.00 0.00 N ATOM 341 CA GLN A 24 -4.888 -2.990 -9.327 1.00 0.00 C ATOM 342 C GLN A 24 -5.094 -2.752 -7.842 1.00 0.00 C ATOM 343 O GLN A 24 -4.237 -2.155 -7.178 1.00 0.00 O ATOM 344 CB GLN A 24 -4.848 -4.493 -9.622 1.00 0.00 C ATOM 345 CG GLN A 24 -3.650 -5.201 -9.006 1.00 0.00 C ATOM 346 CD GLN A 24 -2.524 -5.431 -10.000 1.00 0.00 C ATOM 347 OE1 GLN A 24 -1.375 -4.805 -9.756 1.00 0.00 O flip ATOM 348 NE2 GLN A 24 -2.680 -6.166 -10.972 1.00 0.00 N flip ATOM 0 H GLN A 24 -2.925 -2.371 -9.029 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.718 -2.545 -9.875 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.763 -4.953 -9.249 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -4.833 -4.643 -10.702 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.275 -4.610 -8.170 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.971 -6.160 -8.599 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.577 -6.628 -11.124 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -1.913 -6.315 -11.627 1.00 0.00 H new ATOM 357 N TYR A 25 -6.163 -3.315 -7.309 1.00 0.00 N ATOM 358 CA TYR A 25 -6.421 -3.266 -5.882 1.00 0.00 C ATOM 359 C TYR A 25 -5.684 -4.402 -5.196 1.00 0.00 C ATOM 360 O TYR A 25 -5.250 -5.354 -5.853 1.00 0.00 O ATOM 361 CB TYR A 25 -7.922 -3.368 -5.589 1.00 0.00 C ATOM 362 CG TYR A 25 -8.771 -2.398 -6.377 1.00 0.00 C ATOM 363 CD1 TYR A 25 -8.491 -1.039 -6.376 1.00 0.00 C ATOM 364 CD2 TYR A 25 -9.851 -2.845 -7.124 1.00 0.00 C ATOM 365 CE1 TYR A 25 -9.263 -0.152 -7.101 1.00 0.00 C ATOM 366 CE2 TYR A 25 -10.629 -1.964 -7.851 1.00 0.00 C ATOM 367 CZ TYR A 25 -10.330 -0.619 -7.837 1.00 0.00 C ATOM 368 OH TYR A 25 -11.093 0.260 -8.570 1.00 0.00 O ATOM 0 H TYR A 25 -6.871 -3.815 -7.847 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.065 -2.310 -5.498 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -8.255 -4.383 -5.804 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.086 -3.197 -4.525 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.656 -0.669 -5.799 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.088 -3.899 -7.138 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.031 0.903 -7.091 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -11.467 -2.328 -8.427 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.805 -0.231 -9.032 1.00 0.00 H new ATOM 378 N TRP A 26 -5.459 -4.257 -3.905 1.00 0.00 N ATOM 379 CA TRP A 26 -4.704 -5.241 -3.156 1.00 0.00 C ATOM 380 C TRP A 26 -5.348 -5.514 -1.807 1.00 0.00 C ATOM 381 O TRP A 26 -6.514 -5.204 -1.578 1.00 0.00 O ATOM 382 CB TRP A 26 -3.273 -4.753 -2.928 1.00 0.00 C ATOM 383 CG TRP A 26 -2.495 -4.496 -4.178 1.00 0.00 C ATOM 384 CD1 TRP A 26 -2.352 -3.305 -4.827 1.00 0.00 C ATOM 385 CD2 TRP A 26 -1.726 -5.448 -4.913 1.00 0.00 C ATOM 386 NE1 TRP A 26 -1.542 -3.461 -5.925 1.00 0.00 N ATOM 387 CE2 TRP A 26 -1.145 -4.769 -5.997 1.00 0.00 C ATOM 388 CE3 TRP A 26 -1.468 -6.808 -4.756 1.00 0.00 C ATOM 389 CZ2 TRP A 26 -0.326 -5.409 -6.920 1.00 0.00 C ATOM 390 CZ3 TRP A 26 -0.652 -7.439 -5.672 1.00 0.00 C ATOM 391 CH2 TRP A 26 -0.089 -6.741 -6.739 1.00 0.00 C ATOM 0 H TRP A 26 -5.789 -3.466 -3.352 1.00 0.00 H new ATOM 0 HA TRP A 26 -4.694 -6.161 -3.740 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.306 -3.835 -2.341 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.741 -5.494 -2.331 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.809 -2.375 -4.522 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.279 -2.724 -6.579 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.899 -7.358 -3.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.107 -4.872 -7.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.446 -8.493 -5.560 1.00 0.00 H new ATOM 0 HH2 TRP A 26 0.548 -7.265 -7.437 1.00 0.00 H new ATOM 402 N HIS A 27 -4.530 -5.994 -0.893 1.00 0.00 N ATOM 403 CA HIS A 27 -4.943 -6.236 0.476 1.00 0.00 C ATOM 404 C HIS A 27 -3.956 -5.556 1.414 1.00 0.00 C ATOM 405 O HIS A 27 -2.903 -5.099 0.971 1.00 0.00 O ATOM 406 CB HIS A 27 -4.971 -7.737 0.767 1.00 0.00 C ATOM 407 CG HIS A 27 -6.308 -8.368 0.577 1.00 0.00 C ATOM 408 ND1 HIS A 27 -6.491 -9.435 -0.268 1.00 0.00 N ATOM 409 CD2 HIS A 27 -7.497 -8.052 1.147 1.00 0.00 C ATOM 410 CE1 HIS A 27 -7.771 -9.747 -0.198 1.00 0.00 C ATOM 411 NE2 HIS A 27 -8.421 -8.935 0.648 1.00 0.00 N ATOM 0 H HIS A 27 -3.555 -6.229 -1.079 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.945 -5.833 0.626 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.250 -8.236 0.119 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.645 -7.904 1.794 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.681 -7.259 1.856 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.235 -10.551 -0.750 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.414 -8.968 0.877 1.00 0.00 H new ATOM 419 N GLU A 28 -4.249 -5.565 2.705 1.00 0.00 N ATOM 420 CA GLU A 28 -3.349 -5.008 3.691 1.00 0.00 C ATOM 421 C GLU A 28 -2.107 -5.880 3.839 1.00 0.00 C ATOM 422 O GLU A 28 -0.981 -5.386 3.797 1.00 0.00 O ATOM 423 CB GLU A 28 -4.061 -4.899 5.034 1.00 0.00 C ATOM 424 CG GLU A 28 -5.485 -4.380 4.937 1.00 0.00 C ATOM 425 CD GLU A 28 -6.442 -5.148 5.823 1.00 0.00 C ATOM 426 OE1 GLU A 28 -6.710 -6.333 5.532 1.00 0.00 O ATOM 427 OE2 GLU A 28 -6.940 -4.575 6.812 1.00 0.00 O ATOM 0 H GLU A 28 -5.109 -5.955 3.091 1.00 0.00 H new ATOM 0 HA GLU A 28 -3.041 -4.017 3.359 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.074 -5.881 5.507 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -3.488 -4.239 5.685 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.504 -3.326 5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.822 -4.443 3.902 1.00 0.00 H new ATOM 434 N ASP A 29 -2.328 -7.174 4.038 1.00 0.00 N ATOM 435 CA ASP A 29 -1.237 -8.125 4.259 1.00 0.00 C ATOM 436 C ASP A 29 -0.634 -8.587 2.940 1.00 0.00 C ATOM 437 O ASP A 29 0.525 -9.005 2.872 1.00 0.00 O ATOM 438 CB ASP A 29 -1.748 -9.319 5.082 1.00 0.00 C ATOM 439 CG ASP A 29 -0.961 -10.599 4.858 1.00 0.00 C ATOM 440 OD1 ASP A 29 0.029 -10.835 5.588 1.00 0.00 O ATOM 441 OD2 ASP A 29 -1.344 -11.388 3.967 1.00 0.00 O ATOM 0 H ASP A 29 -3.257 -7.594 4.051 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.446 -7.625 4.819 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -1.711 -9.061 6.140 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.794 -9.498 4.834 1.00 0.00 H new ATOM 446 N CYS A 30 -1.416 -8.462 1.892 1.00 0.00 N ATOM 447 CA CYS A 30 -0.981 -8.845 0.560 1.00 0.00 C ATOM 448 C CYS A 30 0.040 -7.856 0.010 1.00 0.00 C ATOM 449 O CYS A 30 1.112 -8.246 -0.448 1.00 0.00 O ATOM 450 CB CYS A 30 -2.187 -8.954 -0.376 1.00 0.00 C ATOM 451 SG CYS A 30 -3.079 -10.543 -0.240 1.00 0.00 S ATOM 0 H CYS A 30 -2.367 -8.095 1.934 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.497 -9.820 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.878 -8.139 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.851 -8.823 -1.405 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.360 -10.322 -0.233 1.00 0.00 H new ATOM 456 N LEU A 31 -0.291 -6.578 0.056 1.00 0.00 N ATOM 457 CA LEU A 31 0.603 -5.562 -0.473 1.00 0.00 C ATOM 458 C LEU A 31 1.445 -4.911 0.616 1.00 0.00 C ATOM 459 O LEU A 31 1.412 -3.697 0.801 1.00 0.00 O ATOM 460 CB LEU A 31 -0.166 -4.503 -1.250 1.00 0.00 C ATOM 461 CG LEU A 31 0.430 -4.167 -2.620 1.00 0.00 C ATOM 462 CD1 LEU A 31 1.247 -2.890 -2.556 1.00 0.00 C ATOM 463 CD2 LEU A 31 1.286 -5.314 -3.142 1.00 0.00 C ATOM 0 H LEU A 31 -1.162 -6.221 0.449 1.00 0.00 H new ATOM 0 HA LEU A 31 1.284 -6.071 -1.155 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.192 -4.844 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.210 -3.592 -0.653 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.398 -4.015 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.660 -2.672 -3.541 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.609 -2.065 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.060 -3.014 -1.841 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.696 -5.048 -4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.102 -5.506 -2.445 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.673 -6.210 -3.239 1.00 0.00 H new ATOM 475 N SER A 32 2.339 -5.695 1.183 1.00 0.00 N ATOM 476 CA SER A 32 3.375 -5.166 2.053 1.00 0.00 C ATOM 477 C SER A 32 4.697 -5.803 1.655 1.00 0.00 C ATOM 478 O SER A 32 4.702 -6.840 0.987 1.00 0.00 O ATOM 479 CB SER A 32 3.055 -5.429 3.522 1.00 0.00 C ATOM 480 OG SER A 32 1.749 -5.962 3.675 1.00 0.00 O ATOM 0 H SER A 32 2.371 -6.707 1.057 1.00 0.00 H new ATOM 0 HA SER A 32 3.435 -4.084 1.938 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.785 -6.124 3.937 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.140 -4.501 4.087 1.00 0.00 H new ATOM 0 HG SER A 32 1.093 -5.235 3.637 1.00 0.00 H new ATOM 486 N CYS A 33 5.792 -5.098 1.889 1.00 0.00 N ATOM 487 CA CYS A 33 7.072 -5.515 1.351 1.00 0.00 C ATOM 488 C CYS A 33 7.580 -6.799 2.003 1.00 0.00 C ATOM 489 O CYS A 33 7.142 -7.188 3.096 1.00 0.00 O ATOM 490 CB CYS A 33 8.077 -4.361 1.442 1.00 0.00 C ATOM 491 SG CYS A 33 9.607 -4.683 2.364 1.00 0.00 S ATOM 0 H CYS A 33 5.819 -4.242 2.443 1.00 0.00 H new ATOM 0 HA CYS A 33 6.943 -5.760 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 33 8.347 -4.064 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 33 7.576 -3.509 1.901 1.00 0.00 H new ATOM 0 HG CYS A 33 9.518 -4.158 3.550 1.00 0.00 H new ATOM 496 N ASP A 34 8.386 -7.521 1.239 1.00 0.00 N ATOM 497 CA ASP A 34 8.866 -8.843 1.620 1.00 0.00 C ATOM 498 C ASP A 34 9.789 -8.769 2.824 1.00 0.00 C ATOM 499 O ASP A 34 9.758 -9.632 3.701 1.00 0.00 O ATOM 500 CB ASP A 34 9.612 -9.477 0.443 1.00 0.00 C ATOM 501 CG ASP A 34 9.404 -10.974 0.349 1.00 0.00 C ATOM 502 OD1 ASP A 34 9.824 -11.702 1.272 1.00 0.00 O ATOM 503 OD2 ASP A 34 8.835 -11.437 -0.663 1.00 0.00 O ATOM 0 H ASP A 34 8.728 -7.205 0.331 1.00 0.00 H new ATOM 0 HA ASP A 34 8.004 -9.453 1.888 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.280 -9.010 -0.484 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.678 -9.269 0.541 1.00 0.00 H new ATOM 508 N LEU A 35 10.604 -7.729 2.867 1.00 0.00 N ATOM 509 CA LEU A 35 11.551 -7.550 3.953 1.00 0.00 C ATOM 510 C LEU A 35 10.838 -7.108 5.228 1.00 0.00 C ATOM 511 O LEU A 35 11.169 -7.567 6.321 1.00 0.00 O ATOM 512 CB LEU A 35 12.628 -6.541 3.557 1.00 0.00 C ATOM 513 CG LEU A 35 13.583 -6.149 4.680 1.00 0.00 C ATOM 514 CD1 LEU A 35 14.231 -7.380 5.301 1.00 0.00 C ATOM 515 CD2 LEU A 35 14.654 -5.207 4.158 1.00 0.00 C ATOM 0 H LEU A 35 10.628 -6.994 2.160 1.00 0.00 H new ATOM 0 HA LEU A 35 12.031 -8.508 4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 35 13.209 -6.956 2.733 1.00 0.00 H new ATOM 0 HB3 LEU A 35 12.142 -5.640 3.182 1.00 0.00 H new ATOM 0 HG LEU A 35 13.005 -5.639 5.451 1.00 0.00 H new ATOM 0 HD11 LEU A 35 14.907 -7.072 6.099 1.00 0.00 H new ATOM 0 HD12 LEU A 35 13.458 -8.030 5.711 1.00 0.00 H new ATOM 0 HD13 LEU A 35 14.792 -7.920 4.538 1.00 0.00 H new ATOM 0 HD21 LEU A 35 15.328 -4.936 4.971 1.00 0.00 H new ATOM 0 HD22 LEU A 35 15.219 -5.701 3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 35 14.185 -4.307 3.761 1.00 0.00 H new ATOM 527 N CYS A 36 9.825 -6.260 5.074 1.00 0.00 N ATOM 528 CA CYS A 36 9.012 -5.832 6.208 1.00 0.00 C ATOM 529 C CYS A 36 8.422 -7.039 6.921 1.00 0.00 C ATOM 530 O CYS A 36 8.469 -7.136 8.149 1.00 0.00 O ATOM 531 CB CYS A 36 7.877 -4.919 5.755 1.00 0.00 C ATOM 532 SG CYS A 36 8.339 -3.164 5.630 1.00 0.00 S ATOM 0 H CYS A 36 9.548 -5.857 4.179 1.00 0.00 H new ATOM 0 HA CYS A 36 9.660 -5.282 6.890 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.518 -5.259 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.046 -5.016 6.454 1.00 0.00 H new ATOM 0 HG CYS A 36 9.619 -3.066 5.426 1.00 0.00 H new ATOM 537 N GLY A 37 7.945 -7.995 6.138 1.00 0.00 N ATOM 538 CA GLY A 37 7.454 -9.223 6.716 1.00 0.00 C ATOM 539 C GLY A 37 6.369 -9.890 5.899 1.00 0.00 C ATOM 540 O GLY A 37 5.917 -10.981 6.247 1.00 0.00 O ATOM 0 H GLY A 37 7.890 -7.941 5.121 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.286 -9.917 6.833 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.069 -9.016 7.714 1.00 0.00 H new ATOM 710 N TYR A 48 5.930 2.284 -5.838 1.00 0.00 N ATOM 711 CA TYR A 48 7.311 2.487 -5.474 1.00 0.00 C ATOM 712 C TYR A 48 7.966 1.155 -5.149 1.00 0.00 C ATOM 713 O TYR A 48 7.999 0.727 -3.996 1.00 0.00 O ATOM 714 CB TYR A 48 7.412 3.429 -4.276 1.00 0.00 C ATOM 715 CG TYR A 48 8.716 4.191 -4.205 1.00 0.00 C ATOM 716 CD1 TYR A 48 9.705 4.022 -5.168 1.00 0.00 C ATOM 717 CD2 TYR A 48 8.950 5.090 -3.177 1.00 0.00 C ATOM 718 CE1 TYR A 48 10.892 4.727 -5.101 1.00 0.00 C ATOM 719 CE2 TYR A 48 10.129 5.800 -3.107 1.00 0.00 C ATOM 720 CZ TYR A 48 11.097 5.617 -4.069 1.00 0.00 C ATOM 721 OH TYR A 48 12.271 6.331 -3.999 1.00 0.00 O ATOM 0 HA TYR A 48 7.831 2.940 -6.318 1.00 0.00 H new ATOM 0 HB2 TYR A 48 6.588 4.141 -4.316 1.00 0.00 H new ATOM 0 HB3 TYR A 48 7.290 2.851 -3.360 1.00 0.00 H new ATOM 0 HD1 TYR A 48 9.543 3.329 -5.981 1.00 0.00 H new ATOM 0 HD2 TYR A 48 8.196 5.237 -2.418 1.00 0.00 H new ATOM 0 HE1 TYR A 48 11.654 4.581 -5.853 1.00 0.00 H new ATOM 0 HE2 TYR A 48 10.293 6.498 -2.300 1.00 0.00 H new ATOM 0 HH TYR A 48 12.165 7.074 -3.369 1.00 0.00 H new ATOM 731 N TYR A 49 8.552 0.551 -6.164 1.00 0.00 N ATOM 732 CA TYR A 49 9.313 -0.669 -6.003 1.00 0.00 C ATOM 733 C TYR A 49 10.543 -0.592 -6.896 1.00 0.00 C ATOM 734 O TYR A 49 10.573 0.198 -7.845 1.00 0.00 O ATOM 735 CB TYR A 49 8.449 -1.903 -6.326 1.00 0.00 C ATOM 736 CG TYR A 49 8.004 -2.010 -7.772 1.00 0.00 C ATOM 737 CD1 TYR A 49 8.837 -2.574 -8.729 1.00 0.00 C ATOM 738 CD2 TYR A 49 6.753 -1.553 -8.179 1.00 0.00 C ATOM 739 CE1 TYR A 49 8.445 -2.670 -10.047 1.00 0.00 C ATOM 740 CE2 TYR A 49 6.355 -1.650 -9.498 1.00 0.00 C ATOM 741 CZ TYR A 49 7.206 -2.207 -10.427 1.00 0.00 C ATOM 742 OH TYR A 49 6.818 -2.298 -11.743 1.00 0.00 O ATOM 0 H TYR A 49 8.513 0.894 -7.124 1.00 0.00 H new ATOM 0 HA TYR A 49 9.631 -0.775 -4.966 1.00 0.00 H new ATOM 0 HB2 TYR A 49 9.011 -2.800 -6.067 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.565 -1.886 -5.689 1.00 0.00 H new ATOM 0 HD1 TYR A 49 9.808 -2.944 -8.436 1.00 0.00 H new ATOM 0 HD2 TYR A 49 6.084 -1.116 -7.452 1.00 0.00 H new ATOM 0 HE1 TYR A 49 9.108 -3.107 -10.779 1.00 0.00 H new ATOM 0 HE2 TYR A 49 5.382 -1.291 -9.799 1.00 0.00 H new ATOM 0 HH TYR A 49 5.916 -1.928 -11.845 1.00 0.00 H new ATOM 752 N LYS A 50 11.568 -1.368 -6.583 1.00 0.00 N ATOM 753 CA LYS A 50 12.798 -1.319 -7.345 1.00 0.00 C ATOM 754 C LYS A 50 12.631 -2.055 -8.666 1.00 0.00 C ATOM 755 O LYS A 50 11.765 -2.920 -8.787 1.00 0.00 O ATOM 756 CB LYS A 50 13.948 -1.922 -6.541 1.00 0.00 C ATOM 757 CG LYS A 50 14.937 -0.892 -6.025 1.00 0.00 C ATOM 758 CD LYS A 50 16.361 -1.418 -6.087 1.00 0.00 C ATOM 759 CE LYS A 50 17.374 -0.293 -5.953 1.00 0.00 C ATOM 760 NZ LYS A 50 18.759 -0.805 -5.809 1.00 0.00 N ATOM 0 H LYS A 50 11.570 -2.034 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 50 13.034 -0.276 -7.556 1.00 0.00 H new ATOM 0 HB2 LYS A 50 13.538 -2.475 -5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 50 14.478 -2.641 -7.165 1.00 0.00 H new ATOM 0 HG2 LYS A 50 14.858 0.020 -6.616 1.00 0.00 H new ATOM 0 HG3 LYS A 50 14.688 -0.628 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 50 16.516 -2.146 -5.291 1.00 0.00 H new ATOM 0 HD3 LYS A 50 16.517 -1.940 -7.031 1.00 0.00 H new ATOM 0 HE2 LYS A 50 17.316 0.353 -6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 50 17.122 0.320 -5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 19.417 -0.005 -5.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 18.822 -1.401 -4.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 19.010 -1.369 -6.646 1.00 0.00 H new ATOM 774 N LEU A 51 13.436 -1.662 -9.651 1.00 0.00 N ATOM 775 CA LEU A 51 13.373 -2.192 -11.021 1.00 0.00 C ATOM 776 C LEU A 51 13.045 -3.689 -11.088 1.00 0.00 C ATOM 777 O LEU A 51 12.272 -4.116 -11.944 1.00 0.00 O ATOM 778 CB LEU A 51 14.691 -1.901 -11.753 1.00 0.00 C ATOM 779 CG LEU A 51 15.873 -2.813 -11.402 1.00 0.00 C ATOM 780 CD1 LEU A 51 16.993 -2.637 -12.414 1.00 0.00 C ATOM 781 CD2 LEU A 51 16.377 -2.526 -9.993 1.00 0.00 C ATOM 0 H LEU A 51 14.162 -0.957 -9.523 1.00 0.00 H new ATOM 0 HA LEU A 51 12.547 -1.680 -11.515 1.00 0.00 H new ATOM 0 HB2 LEU A 51 14.510 -1.971 -12.826 1.00 0.00 H new ATOM 0 HB3 LEU A 51 14.979 -0.871 -11.545 1.00 0.00 H new ATOM 0 HG LEU A 51 15.531 -3.847 -11.436 1.00 0.00 H new ATOM 0 HD11 LEU A 51 17.826 -3.290 -12.153 1.00 0.00 H new ATOM 0 HD12 LEU A 51 16.628 -2.894 -13.409 1.00 0.00 H new ATOM 0 HD13 LEU A 51 17.330 -1.600 -12.408 1.00 0.00 H new ATOM 0 HD21 LEU A 51 17.215 -3.184 -9.765 1.00 0.00 H new ATOM 0 HD22 LEU A 51 16.703 -1.488 -9.927 1.00 0.00 H new ATOM 0 HD23 LEU A 51 15.574 -2.700 -9.277 1.00 0.00 H new ATOM 793 N GLY A 52 13.618 -4.477 -10.188 1.00 0.00 N ATOM 794 CA GLY A 52 13.343 -5.896 -10.183 1.00 0.00 C ATOM 795 C GLY A 52 13.139 -6.446 -8.790 1.00 0.00 C ATOM 796 O GLY A 52 13.230 -7.655 -8.579 1.00 0.00 O ATOM 0 H GLY A 52 14.265 -4.159 -9.466 1.00 0.00 H new ATOM 0 HA2 GLY A 52 12.452 -6.091 -10.780 1.00 0.00 H new ATOM 0 HA3 GLY A 52 14.169 -6.424 -10.660 1.00 0.00 H new ATOM 800 N ARG A 53 12.846 -5.569 -7.835 1.00 0.00 N ATOM 801 CA ARG A 53 12.624 -5.997 -6.460 1.00 0.00 C ATOM 802 C ARG A 53 11.573 -5.127 -5.796 1.00 0.00 C ATOM 803 O ARG A 53 11.797 -3.943 -5.546 1.00 0.00 O ATOM 804 CB ARG A 53 13.927 -5.961 -5.649 1.00 0.00 C ATOM 805 CG ARG A 53 15.059 -5.212 -6.333 1.00 0.00 C ATOM 806 CD ARG A 53 16.355 -6.001 -6.303 1.00 0.00 C ATOM 807 NE ARG A 53 17.232 -5.632 -7.409 1.00 0.00 N ATOM 808 CZ ARG A 53 17.223 -6.232 -8.599 1.00 0.00 C ATOM 809 NH1 ARG A 53 16.480 -7.315 -8.792 1.00 0.00 N ATOM 810 NH2 ARG A 53 17.991 -5.777 -9.580 1.00 0.00 N ATOM 0 H ARG A 53 12.757 -4.564 -7.987 1.00 0.00 H new ATOM 0 HA ARG A 53 12.267 -7.027 -6.486 1.00 0.00 H new ATOM 0 HB2 ARG A 53 13.729 -5.497 -4.683 1.00 0.00 H new ATOM 0 HB3 ARG A 53 14.249 -6.984 -5.451 1.00 0.00 H new ATOM 0 HG2 ARG A 53 14.784 -5.003 -7.367 1.00 0.00 H new ATOM 0 HG3 ARG A 53 15.207 -4.250 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 53 16.867 -5.825 -5.357 1.00 0.00 H new ATOM 0 HD3 ARG A 53 16.134 -7.067 -6.353 1.00 0.00 H new ATOM 0 HE ARG A 53 17.892 -4.868 -7.263 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.915 -7.689 -8.029 1.00 0.00 H new ATOM 0 HH12 ARG A 53 16.474 -7.773 -9.703 1.00 0.00 H new ATOM 0 HH21 ARG A 53 18.590 -4.966 -9.424 1.00 0.00 H new ATOM 0 HH22 ARG A 53 17.982 -6.238 -10.490 1.00 0.00 H new ATOM 824 N LYS A 54 10.407 -5.701 -5.563 1.00 0.00 N ATOM 825 CA LYS A 54 9.305 -4.973 -4.963 1.00 0.00 C ATOM 826 C LYS A 54 9.434 -4.963 -3.445 1.00 0.00 C ATOM 827 O LYS A 54 9.108 -5.944 -2.773 1.00 0.00 O ATOM 828 CB LYS A 54 7.969 -5.589 -5.377 1.00 0.00 C ATOM 829 CG LYS A 54 8.055 -7.065 -5.730 1.00 0.00 C ATOM 830 CD LYS A 54 8.008 -7.285 -7.230 1.00 0.00 C ATOM 831 CE LYS A 54 7.032 -8.386 -7.603 1.00 0.00 C ATOM 832 NZ LYS A 54 7.736 -9.616 -8.043 1.00 0.00 N ATOM 0 H LYS A 54 10.198 -6.675 -5.782 1.00 0.00 H new ATOM 0 HA LYS A 54 9.339 -3.944 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 54 7.254 -5.461 -4.565 1.00 0.00 H new ATOM 0 HB3 LYS A 54 7.578 -5.042 -6.235 1.00 0.00 H new ATOM 0 HG2 LYS A 54 8.979 -7.482 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 54 7.232 -7.601 -5.257 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.719 -6.358 -7.725 1.00 0.00 H new ATOM 0 HD3 LYS A 54 9.003 -7.542 -7.592 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.398 -8.616 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.376 -8.037 -8.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.038 -10.346 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.322 -9.402 -8.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 8.343 -9.963 -7.273 1.00 0.00 H new ATOM 846 N LEU A 55 9.904 -3.846 -2.922 1.00 0.00 N ATOM 847 CA LEU A 55 10.055 -3.655 -1.491 1.00 0.00 C ATOM 848 C LEU A 55 9.821 -2.183 -1.171 1.00 0.00 C ATOM 849 O LEU A 55 9.718 -1.371 -2.091 1.00 0.00 O ATOM 850 CB LEU A 55 11.444 -4.119 -1.027 1.00 0.00 C ATOM 851 CG LEU A 55 12.561 -3.074 -1.101 1.00 0.00 C ATOM 852 CD1 LEU A 55 13.741 -3.510 -0.249 1.00 0.00 C ATOM 853 CD2 LEU A 55 12.996 -2.846 -2.543 1.00 0.00 C ATOM 0 H LEU A 55 10.193 -3.042 -3.480 1.00 0.00 H new ATOM 0 HA LEU A 55 9.322 -4.258 -0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 55 11.364 -4.464 0.004 1.00 0.00 H new ATOM 0 HB3 LEU A 55 11.738 -4.979 -1.629 1.00 0.00 H new ATOM 0 HG LEU A 55 12.178 -2.130 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 55 14.530 -2.760 -0.309 1.00 0.00 H new ATOM 0 HD12 LEU A 55 13.421 -3.619 0.787 1.00 0.00 H new ATOM 0 HD13 LEU A 55 14.120 -4.465 -0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 55 13.790 -2.100 -2.570 1.00 0.00 H new ATOM 0 HD22 LEU A 55 13.363 -3.782 -2.965 1.00 0.00 H new ATOM 0 HD23 LEU A 55 12.147 -2.493 -3.128 1.00 0.00 H new ATOM 865 N CYS A 56 9.612 -1.860 0.099 1.00 0.00 N ATOM 866 CA CYS A 56 9.248 -0.503 0.470 1.00 0.00 C ATOM 867 C CYS A 56 10.383 0.474 0.220 1.00 0.00 C ATOM 868 O CYS A 56 11.534 0.089 0.019 1.00 0.00 O ATOM 869 CB CYS A 56 8.833 -0.417 1.934 1.00 0.00 C ATOM 870 SG CYS A 56 10.149 -0.865 3.110 1.00 0.00 S ATOM 0 H CYS A 56 9.688 -2.512 0.880 1.00 0.00 H new ATOM 0 HA CYS A 56 8.402 -0.230 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.501 0.599 2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.977 -1.072 2.097 1.00 0.00 H new ATOM 0 HG CYS A 56 9.659 -1.632 4.038 1.00 0.00 H new ATOM 875 N ARG A 57 10.059 1.741 0.363 1.00 0.00 N ATOM 876 CA ARG A 57 11.036 2.809 0.206 1.00 0.00 C ATOM 877 C ARG A 57 11.982 2.860 1.401 1.00 0.00 C ATOM 878 O ARG A 57 13.147 3.222 1.268 1.00 0.00 O ATOM 879 CB ARG A 57 10.323 4.158 0.029 1.00 0.00 C ATOM 880 CG ARG A 57 11.106 5.360 0.546 1.00 0.00 C ATOM 881 CD ARG A 57 12.184 5.806 -0.434 1.00 0.00 C ATOM 882 NE ARG A 57 12.031 7.206 -0.825 1.00 0.00 N ATOM 883 CZ ARG A 57 12.965 8.141 -0.655 1.00 0.00 C ATOM 884 NH1 ARG A 57 14.156 7.821 -0.173 1.00 0.00 N ATOM 885 NH2 ARG A 57 12.709 9.390 -0.997 1.00 0.00 N ATOM 0 H ARG A 57 9.118 2.064 0.590 1.00 0.00 H new ATOM 0 HA ARG A 57 11.628 2.604 -0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.111 4.306 -1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 57 9.363 4.117 0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 57 10.420 6.187 0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 57 11.567 5.108 1.501 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.165 5.662 0.018 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.147 5.176 -1.323 1.00 0.00 H new ATOM 0 HE ARG A 57 11.150 7.486 -1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 57 14.364 6.853 0.071 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.865 8.543 -0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 57 11.800 9.635 -1.389 1.00 0.00 H new ATOM 0 HH22 ARG A 57 13.420 10.110 -0.869 1.00 0.00 H new ATOM 899 N ARG A 58 11.476 2.502 2.569 1.00 0.00 N ATOM 900 CA ARG A 58 12.276 2.572 3.782 1.00 0.00 C ATOM 901 C ARG A 58 13.274 1.425 3.843 1.00 0.00 C ATOM 902 O ARG A 58 14.427 1.610 4.233 1.00 0.00 O ATOM 903 CB ARG A 58 11.396 2.579 5.038 1.00 0.00 C ATOM 904 CG ARG A 58 9.971 2.105 4.810 1.00 0.00 C ATOM 905 CD ARG A 58 9.067 3.236 4.346 1.00 0.00 C ATOM 906 NE ARG A 58 7.656 2.845 4.381 1.00 0.00 N ATOM 907 CZ ARG A 58 6.638 3.649 4.061 1.00 0.00 C ATOM 908 NH1 ARG A 58 6.863 4.883 3.627 1.00 0.00 N ATOM 909 NH2 ARG A 58 5.390 3.217 4.176 1.00 0.00 N ATOM 0 H ARG A 58 10.524 2.163 2.704 1.00 0.00 H new ATOM 0 HA ARG A 58 12.827 3.512 3.752 1.00 0.00 H new ATOM 0 HB2 ARG A 58 11.860 1.946 5.795 1.00 0.00 H new ATOM 0 HB3 ARG A 58 11.369 3.591 5.442 1.00 0.00 H new ATOM 0 HG2 ARG A 58 9.968 1.308 4.066 1.00 0.00 H new ATOM 0 HG3 ARG A 58 9.577 1.680 5.733 1.00 0.00 H new ATOM 0 HD2 ARG A 58 9.220 4.109 4.981 1.00 0.00 H new ATOM 0 HD3 ARG A 58 9.340 3.528 3.332 1.00 0.00 H new ATOM 0 HE ARG A 58 7.435 1.892 4.670 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.820 5.225 3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.079 5.489 3.385 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.207 2.270 4.509 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.613 3.831 3.932 1.00 0.00 H new ATOM 923 N ASP A 59 12.848 0.250 3.415 1.00 0.00 N ATOM 924 CA ASP A 59 13.730 -0.906 3.396 1.00 0.00 C ATOM 925 C ASP A 59 14.710 -0.794 2.243 1.00 0.00 C ATOM 926 O ASP A 59 15.907 -1.001 2.419 1.00 0.00 O ATOM 927 CB ASP A 59 12.927 -2.205 3.306 1.00 0.00 C ATOM 928 CG ASP A 59 12.501 -2.693 4.677 1.00 0.00 C ATOM 929 OD1 ASP A 59 13.182 -2.325 5.667 1.00 0.00 O ATOM 930 OD2 ASP A 59 11.527 -3.473 4.787 1.00 0.00 O ATOM 0 H ASP A 59 11.902 0.070 3.077 1.00 0.00 H new ATOM 0 HA ASP A 59 14.293 -0.929 4.329 1.00 0.00 H new ATOM 0 HB2 ASP A 59 12.045 -2.046 2.685 1.00 0.00 H new ATOM 0 HB3 ASP A 59 13.528 -2.972 2.816 1.00 0.00 H new ATOM 935 N TYR A 60 14.219 -0.322 1.103 1.00 0.00 N ATOM 936 CA TYR A 60 15.068 -0.063 -0.053 1.00 0.00 C ATOM 937 C TYR A 60 16.141 0.969 0.294 1.00 0.00 C ATOM 938 O TYR A 60 17.282 0.865 -0.149 1.00 0.00 O ATOM 939 CB TYR A 60 14.203 0.400 -1.241 1.00 0.00 C ATOM 940 CG TYR A 60 14.706 1.618 -1.991 1.00 0.00 C ATOM 941 CD1 TYR A 60 14.353 2.904 -1.597 1.00 0.00 C ATOM 942 CD2 TYR A 60 15.509 1.477 -3.114 1.00 0.00 C ATOM 943 CE1 TYR A 60 14.788 4.012 -2.299 1.00 0.00 C ATOM 944 CE2 TYR A 60 15.953 2.582 -3.820 1.00 0.00 C ATOM 945 CZ TYR A 60 15.588 3.847 -3.408 1.00 0.00 C ATOM 946 OH TYR A 60 16.014 4.952 -4.112 1.00 0.00 O ATOM 0 H TYR A 60 13.232 -0.110 0.955 1.00 0.00 H new ATOM 0 HA TYR A 60 15.578 -0.983 -0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 60 14.116 -0.427 -1.946 1.00 0.00 H new ATOM 0 HB3 TYR A 60 13.199 0.612 -0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 60 13.728 3.039 -0.727 1.00 0.00 H new ATOM 0 HD2 TYR A 60 15.792 0.488 -3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 60 14.502 5.003 -1.979 1.00 0.00 H new ATOM 0 HE2 TYR A 60 16.582 2.454 -4.689 1.00 0.00 H new ATOM 0 HH TYR A 60 16.571 4.665 -4.866 1.00 0.00 H new ATOM 1420 N LEU A 96 3.022 6.008 -3.138 1.00 0.00 N ATOM 1421 CA LEU A 96 2.953 4.740 -2.439 1.00 0.00 C ATOM 1422 C LEU A 96 1.559 4.146 -2.588 1.00 0.00 C ATOM 1423 O LEU A 96 0.704 4.711 -3.277 1.00 0.00 O ATOM 1424 CB LEU A 96 3.296 4.915 -0.957 1.00 0.00 C ATOM 1425 CG LEU A 96 4.407 5.925 -0.662 1.00 0.00 C ATOM 1426 CD1 LEU A 96 4.389 6.323 0.803 1.00 0.00 C ATOM 1427 CD2 LEU A 96 5.767 5.358 -1.044 1.00 0.00 C ATOM 0 HA LEU A 96 3.683 4.061 -2.879 1.00 0.00 H new ATOM 0 HB2 LEU A 96 2.396 5.223 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 96 3.590 3.947 -0.551 1.00 0.00 H new ATOM 0 HG LEU A 96 4.227 6.815 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 96 5.186 7.042 0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 96 3.427 6.774 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 96 4.541 5.439 1.422 1.00 0.00 H new ATOM 0 HD21 LEU A 96 6.542 6.093 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 96 5.956 4.450 -0.472 1.00 0.00 H new ATOM 0 HD23 LEU A 96 5.778 5.125 -2.109 1.00 0.00 H new ATOM 1439 N ILE A 97 1.317 3.034 -1.916 1.00 0.00 N ATOM 1440 CA ILE A 97 0.008 2.402 -1.955 1.00 0.00 C ATOM 1441 C ILE A 97 -0.954 3.118 -1.022 1.00 0.00 C ATOM 1442 O ILE A 97 -0.580 3.522 0.080 1.00 0.00 O ATOM 1443 CB ILE A 97 0.062 0.910 -1.574 1.00 0.00 C ATOM 1444 CG1 ILE A 97 1.489 0.487 -1.208 1.00 0.00 C ATOM 1445 CG2 ILE A 97 -0.474 0.059 -2.713 1.00 0.00 C ATOM 1446 CD1 ILE A 97 1.678 0.185 0.263 1.00 0.00 C ATOM 0 H ILE A 97 2.006 2.551 -1.339 1.00 0.00 H new ATOM 0 HA ILE A 97 -0.342 2.474 -2.985 1.00 0.00 H new ATOM 0 HB ILE A 97 -0.567 0.757 -0.697 1.00 0.00 H new ATOM 0 HG12 ILE A 97 1.756 -0.396 -1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 97 2.179 1.280 -1.498 1.00 0.00 H new ATOM 0 HG21 ILE A 97 -0.431 -0.993 -2.432 1.00 0.00 H new ATOM 0 HG22 ILE A 97 -1.507 0.337 -2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 97 0.131 0.222 -3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 97 2.712 -0.107 0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 97 1.443 1.073 0.850 1.00 0.00 H new ATOM 0 HD13 ILE A 97 1.014 -0.629 0.556 1.00 0.00 H new ATOM 1458 N THR A 98 -2.156 3.358 -1.507 1.00 0.00 N ATOM 1459 CA THR A 98 -3.152 4.094 -0.762 1.00 0.00 C ATOM 1460 C THR A 98 -3.910 3.194 0.203 1.00 0.00 C ATOM 1461 O THR A 98 -4.687 2.338 -0.221 1.00 0.00 O ATOM 1462 CB THR A 98 -4.158 4.753 -1.718 1.00 0.00 C ATOM 1463 OG1 THR A 98 -3.878 4.360 -3.068 1.00 0.00 O ATOM 1464 CG2 THR A 98 -4.084 6.257 -1.610 1.00 0.00 C ATOM 0 H THR A 98 -2.467 3.048 -2.428 1.00 0.00 H new ATOM 0 HA THR A 98 -2.625 4.857 -0.190 1.00 0.00 H new ATOM 0 HB THR A 98 -5.160 4.426 -1.442 1.00 0.00 H new ATOM 0 HG1 THR A 98 -4.524 4.782 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 98 -4.803 6.707 -2.294 1.00 0.00 H new ATOM 0 HG22 THR A 98 -4.316 6.560 -0.589 1.00 0.00 H new ATOM 0 HG23 THR A 98 -3.079 6.591 -1.869 1.00 0.00 H new ATOM 1472 N ARG A 99 -3.762 3.462 1.495 1.00 0.00 N ATOM 1473 CA ARG A 99 -4.553 2.783 2.503 1.00 0.00 C ATOM 1474 C ARG A 99 -5.955 3.371 2.495 1.00 0.00 C ATOM 1475 O ARG A 99 -6.187 4.434 3.069 1.00 0.00 O ATOM 1476 CB ARG A 99 -3.930 2.960 3.890 1.00 0.00 C ATOM 1477 CG ARG A 99 -3.208 1.730 4.426 1.00 0.00 C ATOM 1478 CD ARG A 99 -3.956 0.443 4.128 1.00 0.00 C ATOM 1479 NE ARG A 99 -4.900 0.108 5.190 1.00 0.00 N ATOM 1480 CZ ARG A 99 -4.675 -0.796 6.141 1.00 0.00 C ATOM 1481 NH1 ARG A 99 -3.510 -1.433 6.209 1.00 0.00 N ATOM 1482 NH2 ARG A 99 -5.607 -1.031 7.053 1.00 0.00 N ATOM 0 H ARG A 99 -3.101 4.145 1.865 1.00 0.00 H new ATOM 0 HA ARG A 99 -4.586 1.717 2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 99 -3.225 3.791 3.853 1.00 0.00 H new ATOM 0 HB3 ARG A 99 -4.715 3.239 4.593 1.00 0.00 H new ATOM 0 HG2 ARG A 99 -2.211 1.677 3.988 1.00 0.00 H new ATOM 0 HG3 ARG A 99 -3.077 1.830 5.504 1.00 0.00 H new ATOM 0 HD2 ARG A 99 -4.491 0.544 3.184 1.00 0.00 H new ATOM 0 HD3 ARG A 99 -3.243 -0.372 4.005 1.00 0.00 H new ATOM 0 HE ARG A 99 -5.793 0.600 5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 99 -2.778 -1.231 5.528 1.00 0.00 H new ATOM 0 HH12 ARG A 99 -3.348 -2.124 6.942 1.00 0.00 H new ATOM 0 HH21 ARG A 99 -6.490 -0.521 7.023 1.00 0.00 H new ATOM 0 HH22 ARG A 99 -5.442 -1.722 7.785 1.00 0.00 H new ATOM 1496 N LEU A 100 -6.852 2.756 1.741 1.00 0.00 N ATOM 1497 CA LEU A 100 -8.191 3.299 1.585 1.00 0.00 C ATOM 1498 C LEU A 100 -9.044 2.979 2.791 1.00 0.00 C ATOM 1499 O LEU A 100 -8.594 2.305 3.713 1.00 0.00 O ATOM 1500 CB LEU A 100 -8.867 2.778 0.327 1.00 0.00 C ATOM 1501 CG LEU A 100 -9.834 3.767 -0.315 1.00 0.00 C ATOM 1502 CD1 LEU A 100 -9.112 4.626 -1.343 1.00 0.00 C ATOM 1503 CD2 LEU A 100 -11.007 3.033 -0.945 1.00 0.00 C ATOM 0 H LEU A 100 -6.680 1.889 1.232 1.00 0.00 H new ATOM 0 HA LEU A 100 -8.089 4.380 1.494 1.00 0.00 H new ATOM 0 HB2 LEU A 100 -8.100 2.511 -0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 100 -9.408 1.863 0.570 1.00 0.00 H new ATOM 0 HG LEU A 100 -10.225 4.425 0.461 1.00 0.00 H new ATOM 0 HD11 LEU A 100 -9.817 5.326 -1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 100 -8.310 5.180 -0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 100 -8.691 3.987 -2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 100 -11.687 3.755 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 100 -10.640 2.350 -1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 100 -11.537 2.468 -0.178 1.00 0.00 H new ATOM 1515 N GLU A 101 -10.217 3.581 2.835 1.00 0.00 N ATOM 1516 CA GLU A 101 -11.062 3.506 4.014 1.00 0.00 C ATOM 1517 C GLU A 101 -12.373 2.777 3.749 1.00 0.00 C ATOM 1518 O GLU A 101 -13.143 3.155 2.869 1.00 0.00 O ATOM 1519 CB GLU A 101 -11.331 4.911 4.545 1.00 0.00 C ATOM 1520 CG GLU A 101 -10.087 5.775 4.588 1.00 0.00 C ATOM 1521 CD GLU A 101 -9.418 5.789 5.950 1.00 0.00 C ATOM 1522 OE1 GLU A 101 -10.105 5.539 6.968 1.00 0.00 O ATOM 1523 OE2 GLU A 101 -8.199 6.051 6.010 1.00 0.00 O ATOM 0 H GLU A 101 -10.608 4.128 2.068 1.00 0.00 H new ATOM 0 HA GLU A 101 -10.526 2.925 4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -12.080 5.393 3.918 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -11.753 4.840 5.548 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -9.376 5.415 3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -10.351 6.795 4.309 1.00 0.00 H new ATOM 1530 N ASN A 102 -12.630 1.746 4.550 1.00 0.00 N ATOM 1531 CA ASN A 102 -13.870 0.985 4.462 1.00 0.00 C ATOM 1532 C ASN A 102 -15.005 1.759 5.134 1.00 0.00 C ATOM 1533 O ASN A 102 -16.132 1.781 4.640 1.00 0.00 O ATOM 1534 CB ASN A 102 -13.690 -0.416 5.084 1.00 0.00 C ATOM 1535 CG ASN A 102 -14.832 -1.382 4.763 1.00 0.00 C ATOM 1536 OD1 ASN A 102 -14.529 -2.677 4.754 1.00 0.00 O flip ATOM 1537 ND2 ASN A 102 -15.968 -0.975 4.527 1.00 0.00 N flip ATOM 0 H ASN A 102 -11.989 1.418 5.272 1.00 0.00 H new ATOM 0 HA ASN A 102 -14.132 0.845 3.413 1.00 0.00 H new ATOM 0 HB2 ASN A 102 -12.753 -0.844 4.728 1.00 0.00 H new ATOM 0 HB3 ASN A 102 -13.604 -0.315 6.166 1.00 0.00 H new ATOM 0 HD21 ASN A 102 -16.165 0.026 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 102 -16.714 -1.638 4.316 1.00 0.00 H new ATOM 1544 N THR A 103 -14.661 2.523 6.159 1.00 0.00 N ATOM 1545 CA THR A 103 -15.618 3.416 6.791 1.00 0.00 C ATOM 1546 C THR A 103 -15.698 4.743 6.033 1.00 0.00 C ATOM 1547 O THR A 103 -16.763 5.135 5.548 1.00 0.00 O ATOM 1548 CB THR A 103 -15.234 3.694 8.255 1.00 0.00 C ATOM 1549 OG1 THR A 103 -15.054 2.460 8.965 1.00 0.00 O ATOM 1550 CG2 THR A 103 -16.293 4.540 8.942 1.00 0.00 C ATOM 0 H THR A 103 -13.728 2.542 6.570 1.00 0.00 H new ATOM 0 HA THR A 103 -16.590 2.924 6.767 1.00 0.00 H new ATOM 0 HB THR A 103 -14.295 4.247 8.260 1.00 0.00 H new ATOM 0 HG1 THR A 103 -14.808 2.650 9.894 1.00 0.00 H new ATOM 0 HG21 THR A 103 -15.999 4.723 9.975 1.00 0.00 H new ATOM 0 HG22 THR A 103 -16.394 5.491 8.420 1.00 0.00 H new ATOM 0 HG23 THR A 103 -17.247 4.013 8.924 1.00 0.00 H new