USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 140:sc= 0.0921 USER MOD Set 1.2: A 35 CYS SG : rot 55:sc= 0.106 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0394 X(o=-1.2,f=-1.3) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.4 K(o=-1.2,f=-5.2) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 164:sc= -0.0345 (180deg=-0.317) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -3.89! C(o=-6!,f=-8!) USER MOD Set 3.2: A 38 SER OG : rot -166:sc= -2.14! USER MOD Set 4.1: A 4 CYS SG : rot 135:sc= -0.777! USER MOD Set 4.2: A 7 CYS SG : rot 115:sc= 0.352 USER MOD Set 4.3: A 20 HIS : no HE2:sc= -2.4! X(o=-5.3!,f=-5) USER MOD Set 4.4: A 24 HIS : no HE2:sc= -2.48 K(o=-5.3,f=-7) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= -0.209 (180deg=-0.833) USER MOD Single : A 13 LYS NZ :NH3+ -128:sc= -0.21 (180deg=-2.38!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.151 USER MOD Single : A 16 MET CE :methyl -179:sc= 0 (180deg=-0.000865) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00218 USER MOD Single : A 25 THR OG1 : rot -100:sc= 0.135 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.87 X(o=-0.87,f=-0.7) USER MOD Single : A 40 LYS NZ :NH3+ -154:sc= -0.0668 (180deg=-0.467) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.931 K(o=-0.93,f=-0.074) USER MOD Single : A 46 THR OG1 : rot 85:sc= 0.463 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.480 -3.516 -8.937 1.00 0.00 N ATOM 26 CA TYR A 2 -12.605 -2.966 -8.142 1.00 0.00 C ATOM 27 C TYR A 2 -13.815 -3.890 -8.192 1.00 0.00 C ATOM 28 O TYR A 2 -14.805 -3.583 -8.829 1.00 0.00 O ATOM 29 CB TYR A 2 -13.005 -1.614 -8.734 1.00 0.00 C ATOM 30 CG TYR A 2 -11.820 -0.649 -8.661 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.493 -0.035 -7.471 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.067 -0.374 -9.784 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.430 0.843 -7.404 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.004 0.505 -9.718 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.678 1.120 -8.527 1.00 0.00 C ATOM 36 OH TYR A 2 -8.620 2.000 -8.459 1.00 0.00 O ATOM 0 HA TYR A 2 -12.283 -2.865 -7.106 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.322 -1.739 -9.769 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.855 -1.204 -8.188 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.073 -0.243 -6.584 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.311 -0.850 -10.722 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -10.185 1.317 -6.465 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.424 0.712 -10.605 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.201 2.077 -9.342 1.00 0.00 H new ATOM 46 N ILE A 3 -13.710 -5.002 -7.517 1.00 0.00 N ATOM 47 CA ILE A 3 -14.837 -5.972 -7.500 1.00 0.00 C ATOM 48 C ILE A 3 -15.123 -6.412 -6.072 1.00 0.00 C ATOM 49 O ILE A 3 -14.351 -7.145 -5.483 1.00 0.00 O ATOM 50 CB ILE A 3 -14.432 -7.195 -8.325 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.897 -6.747 -9.680 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.677 -8.065 -8.554 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.522 -7.979 -10.505 1.00 0.00 C ATOM 0 H ILE A 3 -12.891 -5.279 -6.976 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.730 -5.505 -7.915 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.662 -7.755 -7.795 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.649 -6.158 -10.205 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.026 -6.105 -9.546 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.405 -8.942 -9.141 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.081 -8.383 -7.593 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.430 -7.488 -9.091 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.139 -7.664 -11.476 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.756 -8.549 -9.980 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.404 -8.603 -10.648 1.00 0.00 H new ATOM 65 N CYS A 4 -16.226 -5.962 -5.532 1.00 0.00 N ATOM 66 CA CYS A 4 -16.551 -6.359 -4.139 1.00 0.00 C ATOM 67 C CYS A 4 -16.454 -7.868 -3.958 1.00 0.00 C ATOM 68 O CYS A 4 -17.023 -8.626 -4.710 1.00 0.00 O ATOM 69 CB CYS A 4 -17.977 -5.925 -3.805 1.00 0.00 C ATOM 70 SG CYS A 4 -18.746 -6.744 -2.397 1.00 0.00 S ATOM 0 H CYS A 4 -16.901 -5.349 -5.988 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.833 -5.875 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.974 -4.851 -3.617 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.601 -6.093 -4.683 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.333 -5.859 -1.647 1.00 0.00 H new ATOM 75 N GLU A 5 -15.749 -8.270 -2.942 1.00 0.00 N ATOM 76 CA GLU A 5 -15.595 -9.719 -2.684 1.00 0.00 C ATOM 77 C GLU A 5 -16.911 -10.360 -2.246 1.00 0.00 C ATOM 78 O GLU A 5 -17.041 -11.568 -2.262 1.00 0.00 O ATOM 79 CB GLU A 5 -14.567 -9.901 -1.554 1.00 0.00 C ATOM 80 CG GLU A 5 -13.326 -9.059 -1.858 1.00 0.00 C ATOM 81 CD GLU A 5 -12.144 -9.591 -1.045 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.420 -10.286 -0.080 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.032 -9.274 -1.433 1.00 0.00 O ATOM 0 H GLU A 5 -15.274 -7.656 -2.281 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.271 -10.200 -3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.001 -9.599 -0.601 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.294 -10.952 -1.461 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.097 -9.099 -2.923 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.512 -8.014 -1.611 1.00 0.00 H new ATOM 90 N GLU A 6 -17.863 -9.542 -1.867 1.00 0.00 N ATOM 91 CA GLU A 6 -19.166 -10.093 -1.427 1.00 0.00 C ATOM 92 C GLU A 6 -20.219 -10.030 -2.531 1.00 0.00 C ATOM 93 O GLU A 6 -20.569 -11.036 -3.114 1.00 0.00 O ATOM 94 CB GLU A 6 -19.658 -9.267 -0.231 1.00 0.00 C ATOM 95 CG GLU A 6 -20.844 -9.985 0.418 1.00 0.00 C ATOM 96 CD GLU A 6 -21.343 -9.165 1.609 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.534 -8.411 2.126 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.505 -9.337 1.935 1.00 0.00 O ATOM 0 H GLU A 6 -17.788 -8.525 -1.846 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.022 -11.140 -1.162 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.854 -9.138 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.955 -8.271 -0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.646 -10.117 -0.309 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.545 -10.980 0.747 1.00 0.00 H new ATOM 105 N CYS A 7 -20.705 -8.847 -2.799 1.00 0.00 N ATOM 106 CA CYS A 7 -21.739 -8.711 -3.860 1.00 0.00 C ATOM 107 C CYS A 7 -21.152 -8.879 -5.258 1.00 0.00 C ATOM 108 O CYS A 7 -21.829 -9.329 -6.163 1.00 0.00 O ATOM 109 CB CYS A 7 -22.360 -7.311 -3.779 1.00 0.00 C ATOM 110 SG CYS A 7 -22.514 -6.555 -2.162 1.00 0.00 S ATOM 0 H CYS A 7 -20.434 -7.980 -2.335 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.481 -9.493 -3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.766 -6.645 -4.404 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.355 -7.360 -4.221 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.756 -5.500 -2.102 1.00 0.00 H new ATOM 115 N GLY A 8 -19.908 -8.517 -5.423 1.00 0.00 N ATOM 116 CA GLY A 8 -19.293 -8.659 -6.770 1.00 0.00 C ATOM 117 C GLY A 8 -19.547 -7.393 -7.591 1.00 0.00 C ATOM 118 O GLY A 8 -19.354 -7.378 -8.790 1.00 0.00 O ATOM 0 H GLY A 8 -19.302 -8.136 -4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.221 -8.833 -6.674 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -19.712 -9.526 -7.282 1.00 0.00 H new ATOM 122 N ILE A 9 -19.978 -6.352 -6.923 1.00 0.00 N ATOM 123 CA ILE A 9 -20.249 -5.087 -7.643 1.00 0.00 C ATOM 124 C ILE A 9 -19.080 -4.711 -8.546 1.00 0.00 C ATOM 125 O ILE A 9 -17.932 -4.798 -8.149 1.00 0.00 O ATOM 126 CB ILE A 9 -20.478 -3.969 -6.611 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.280 -2.843 -7.251 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.120 -3.396 -6.155 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.773 -3.104 -7.036 1.00 0.00 C ATOM 0 H ILE A 9 -20.151 -6.330 -5.918 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.133 -5.218 -8.266 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.017 -4.381 -5.758 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.999 -1.885 -6.813 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.059 -2.783 -8.317 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.286 -2.604 -5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.524 -4.189 -5.702 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.589 -2.990 -7.016 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.352 -2.301 -7.492 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.046 -4.054 -7.495 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.985 -3.143 -5.968 1.00 0.00 H new ATOM 141 N ARG A 10 -19.397 -4.311 -9.754 1.00 0.00 N ATOM 142 CA ARG A 10 -18.327 -3.923 -10.708 1.00 0.00 C ATOM 143 C ARG A 10 -18.210 -2.407 -10.796 1.00 0.00 C ATOM 144 O ARG A 10 -18.968 -1.766 -11.497 1.00 0.00 O ATOM 145 CB ARG A 10 -18.697 -4.464 -12.094 1.00 0.00 C ATOM 146 CG ARG A 10 -17.523 -4.232 -13.050 1.00 0.00 C ATOM 147 CD ARG A 10 -16.978 -5.584 -13.514 1.00 0.00 C ATOM 148 NE ARG A 10 -18.070 -6.343 -14.183 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.509 -5.945 -15.345 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.899 -4.960 -15.946 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.545 -6.544 -15.869 1.00 0.00 N ATOM 0 H ARG A 10 -20.349 -4.239 -10.114 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.377 -4.332 -10.365 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.929 -5.527 -12.033 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.591 -3.964 -12.467 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.848 -3.643 -13.908 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.739 -3.662 -12.551 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.145 -5.438 -14.202 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.594 -6.147 -12.663 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.472 -7.167 -13.736 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.093 -4.515 -15.507 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.228 -4.635 -16.855 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.997 -7.310 -15.370 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -19.901 -6.246 -16.777 1.00 0.00 H new ATOM 178 N LYS A 12 -15.352 -0.177 -11.760 1.00 0.00 N ATOM 179 CA LYS A 12 -13.988 0.126 -12.262 1.00 0.00 C ATOM 180 C LYS A 12 -13.390 1.367 -11.596 1.00 0.00 C ATOM 181 O LYS A 12 -12.185 1.504 -11.524 1.00 0.00 O ATOM 182 CB LYS A 12 -14.085 0.390 -13.773 1.00 0.00 C ATOM 183 CG LYS A 12 -14.049 -0.944 -14.531 1.00 0.00 C ATOM 184 CD LYS A 12 -12.595 -1.313 -14.847 1.00 0.00 C ATOM 185 CE LYS A 12 -12.572 -2.617 -15.651 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.550 -3.594 -15.093 1.00 0.00 N ATOM 0 HA LYS A 12 -13.344 -0.723 -12.033 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -15.007 0.925 -14.001 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.260 1.026 -14.095 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.512 -1.728 -13.932 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.624 -0.866 -15.453 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.119 -0.513 -15.414 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.028 -1.430 -13.924 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.810 -2.411 -16.695 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.570 -3.045 -15.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.319 -4.549 -15.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.505 -3.576 -14.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -14.510 -3.340 -15.402 1.00 0.00 H new ATOM 200 N LYS A 13 -14.234 2.249 -11.119 1.00 0.00 N ATOM 201 CA LYS A 13 -13.702 3.477 -10.464 1.00 0.00 C ATOM 202 C LYS A 13 -13.599 3.301 -8.926 1.00 0.00 C ATOM 203 O LYS A 13 -14.406 2.610 -8.336 1.00 0.00 O ATOM 204 CB LYS A 13 -14.679 4.631 -10.749 1.00 0.00 C ATOM 205 CG LYS A 13 -15.083 4.606 -12.226 1.00 0.00 C ATOM 206 CD LYS A 13 -16.510 4.066 -12.343 1.00 0.00 C ATOM 207 CE LYS A 13 -16.874 3.919 -13.821 1.00 0.00 C ATOM 208 NZ LYS A 13 -17.105 2.487 -14.162 1.00 0.00 N ATOM 0 H LYS A 13 -15.250 2.172 -11.155 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.706 3.679 -10.858 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.563 4.538 -10.118 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.212 5.585 -10.505 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -15.024 5.609 -12.649 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -14.395 3.979 -12.794 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -16.589 3.103 -11.839 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -17.209 4.742 -11.850 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -17.770 4.500 -14.040 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -16.073 4.322 -14.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -16.529 2.230 -14.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.836 1.890 -13.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -18.111 2.340 -14.382 1.00 0.00 H new ATOM 222 N PRO A 14 -12.597 3.936 -8.292 1.00 0.00 N ATOM 223 CA PRO A 14 -12.425 3.827 -6.835 1.00 0.00 C ATOM 224 C PRO A 14 -13.608 4.439 -6.091 1.00 0.00 C ATOM 225 O PRO A 14 -14.326 3.752 -5.402 1.00 0.00 O ATOM 226 CB PRO A 14 -11.159 4.652 -6.522 1.00 0.00 C ATOM 227 CG PRO A 14 -10.724 5.354 -7.837 1.00 0.00 C ATOM 228 CD PRO A 14 -11.580 4.771 -8.969 1.00 0.00 C ATOM 0 HA PRO A 14 -12.351 2.785 -6.525 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.363 5.388 -5.744 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -10.363 4.007 -6.150 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.867 6.432 -7.763 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.665 5.186 -8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.047 5.561 -9.557 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.976 4.177 -9.655 1.00 0.00 H new ATOM 236 N SER A 15 -13.779 5.729 -6.250 1.00 0.00 N ATOM 237 CA SER A 15 -14.907 6.421 -5.563 1.00 0.00 C ATOM 238 C SER A 15 -16.155 5.544 -5.516 1.00 0.00 C ATOM 239 O SER A 15 -16.781 5.409 -4.486 1.00 0.00 O ATOM 240 CB SER A 15 -15.234 7.700 -6.347 1.00 0.00 C ATOM 241 OG SER A 15 -15.290 7.273 -7.701 1.00 0.00 O ATOM 0 H SER A 15 -13.187 6.329 -6.825 1.00 0.00 H new ATOM 0 HA SER A 15 -14.608 6.645 -4.539 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.182 8.133 -6.026 1.00 0.00 H new ATOM 0 HB3 SER A 15 -14.470 8.463 -6.201 1.00 0.00 H new ATOM 0 HG SER A 15 -15.498 8.038 -8.277 1.00 0.00 H new ATOM 247 N MET A 16 -16.484 4.956 -6.631 1.00 0.00 N ATOM 248 CA MET A 16 -17.684 4.086 -6.668 1.00 0.00 C ATOM 249 C MET A 16 -17.492 2.847 -5.792 1.00 0.00 C ATOM 250 O MET A 16 -18.346 2.511 -4.993 1.00 0.00 O ATOM 251 CB MET A 16 -17.912 3.646 -8.119 1.00 0.00 C ATOM 252 CG MET A 16 -18.619 4.770 -8.880 1.00 0.00 C ATOM 253 SD MET A 16 -20.360 5.076 -8.485 1.00 0.00 S ATOM 254 CE MET A 16 -21.062 3.702 -9.434 1.00 0.00 C ATOM 0 H MET A 16 -15.976 5.041 -7.511 1.00 0.00 H new ATOM 0 HA MET A 16 -18.541 4.642 -6.288 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.960 3.412 -8.595 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.514 2.738 -8.146 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.067 5.694 -8.707 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.549 4.552 -9.946 1.00 0.00 H new ATOM 0 HE1 MET A 16 -22.148 3.714 -9.342 1.00 0.00 H new ATOM 0 HE2 MET A 16 -20.785 3.805 -10.483 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.676 2.759 -9.048 1.00 0.00 H new ATOM 264 N LEU A 17 -16.372 2.190 -5.951 1.00 0.00 N ATOM 265 CA LEU A 17 -16.119 0.975 -5.131 1.00 0.00 C ATOM 266 C LEU A 17 -15.801 1.378 -3.694 1.00 0.00 C ATOM 267 O LEU A 17 -16.493 0.983 -2.776 1.00 0.00 O ATOM 268 CB LEU A 17 -14.910 0.220 -5.749 1.00 0.00 C ATOM 269 CG LEU A 17 -14.835 -1.279 -5.288 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.061 -1.403 -3.786 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.884 -2.147 -6.011 1.00 0.00 C ATOM 0 H LEU A 17 -15.631 2.441 -6.606 1.00 0.00 H new ATOM 0 HA LEU A 17 -17.000 0.333 -5.123 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.979 0.259 -6.836 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.987 0.729 -5.470 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.836 -1.633 -5.542 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.004 -2.452 -3.495 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.296 -0.837 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -16.045 -1.009 -3.532 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.803 -3.178 -5.667 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.883 -1.769 -5.792 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.709 -2.108 -7.086 1.00 0.00 H new ATOM 283 N LYS A 18 -14.753 2.151 -3.532 1.00 0.00 N ATOM 284 CA LYS A 18 -14.360 2.602 -2.164 1.00 0.00 C ATOM 285 C LYS A 18 -15.587 2.840 -1.282 1.00 0.00 C ATOM 286 O LYS A 18 -15.629 2.419 -0.146 1.00 0.00 O ATOM 287 CB LYS A 18 -13.579 3.918 -2.290 1.00 0.00 C ATOM 288 CG LYS A 18 -12.254 3.649 -3.008 1.00 0.00 C ATOM 289 CD LYS A 18 -11.090 3.989 -2.071 1.00 0.00 C ATOM 290 CE LYS A 18 -11.098 5.493 -1.771 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.783 6.102 -2.123 1.00 0.00 N ATOM 0 H LYS A 18 -14.156 2.487 -4.288 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.751 1.825 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.165 4.651 -2.845 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.392 4.340 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.198 2.604 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.191 4.248 -3.916 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.178 3.422 -1.144 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.144 3.704 -2.531 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.893 5.979 -2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.311 5.658 -0.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.805 7.121 -1.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.031 5.650 -1.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.595 5.961 -3.136 1.00 0.00 H new ATOM 305 N LYS A 19 -16.566 3.515 -1.814 1.00 0.00 N ATOM 306 CA LYS A 19 -17.773 3.770 -1.005 1.00 0.00 C ATOM 307 C LYS A 19 -18.573 2.483 -0.833 1.00 0.00 C ATOM 308 O LYS A 19 -19.061 2.183 0.242 1.00 0.00 O ATOM 309 CB LYS A 19 -18.649 4.802 -1.732 1.00 0.00 C ATOM 310 CG LYS A 19 -18.661 6.108 -0.930 1.00 0.00 C ATOM 311 CD LYS A 19 -19.582 7.126 -1.626 1.00 0.00 C ATOM 312 CE LYS A 19 -18.847 7.786 -2.806 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.543 9.212 -2.496 1.00 0.00 N ATOM 0 H LYS A 19 -16.578 3.894 -2.761 1.00 0.00 H new ATOM 0 HA LYS A 19 -17.475 4.142 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -18.263 4.981 -2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -19.664 4.421 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.009 5.921 0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.650 6.509 -0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.484 6.628 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.899 7.888 -0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.923 7.247 -3.014 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.461 7.725 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.047 9.644 -3.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.430 9.726 -2.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.940 9.262 -1.650 1.00 0.00 H new ATOM 327 N HIS A 20 -18.673 1.731 -1.899 1.00 0.00 N ATOM 328 CA HIS A 20 -19.433 0.463 -1.825 1.00 0.00 C ATOM 329 C HIS A 20 -18.860 -0.454 -0.759 1.00 0.00 C ATOM 330 O HIS A 20 -19.584 -0.969 0.071 1.00 0.00 O ATOM 331 CB HIS A 20 -19.326 -0.252 -3.178 1.00 0.00 C ATOM 332 CG HIS A 20 -20.003 -1.606 -3.068 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.130 -1.919 -3.579 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.591 -2.721 -2.372 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.458 -3.112 -3.261 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.534 -3.657 -2.504 1.00 0.00 N ATOM 0 H HIS A 20 -18.262 1.944 -2.808 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.469 0.693 -1.577 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.798 0.344 -3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.280 -0.374 -3.459 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.693 -1.300 -4.163 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.669 -2.820 -1.818 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.368 -3.604 -3.571 1.00 0.00 H new ATOM 344 N ILE A 21 -17.569 -0.647 -0.793 1.00 0.00 N ATOM 345 CA ILE A 21 -16.959 -1.536 0.223 1.00 0.00 C ATOM 346 C ILE A 21 -17.227 -0.996 1.628 1.00 0.00 C ATOM 347 O ILE A 21 -17.365 -1.753 2.569 1.00 0.00 O ATOM 348 CB ILE A 21 -15.438 -1.641 -0.032 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.940 -3.016 0.414 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.690 -0.585 0.800 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.466 -4.101 -0.538 1.00 0.00 C ATOM 0 H ILE A 21 -16.925 -0.234 -1.468 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.404 -2.528 0.147 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.255 -1.486 -1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.850 -3.030 0.428 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.274 -3.220 1.431 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.619 -0.667 0.614 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -15.033 0.410 0.517 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.888 -0.749 1.859 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.106 -5.077 -0.212 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.556 -4.095 -0.530 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.110 -3.902 -1.549 1.00 0.00 H new ATOM 363 N ARG A 22 -17.314 0.306 1.743 1.00 0.00 N ATOM 364 CA ARG A 22 -17.573 0.897 3.079 1.00 0.00 C ATOM 365 C ARG A 22 -19.035 0.722 3.461 1.00 0.00 C ATOM 366 O ARG A 22 -19.399 0.887 4.599 1.00 0.00 O ATOM 367 CB ARG A 22 -17.250 2.402 3.023 1.00 0.00 C ATOM 368 CG ARG A 22 -15.731 2.602 3.088 1.00 0.00 C ATOM 369 CD ARG A 22 -15.428 4.091 3.280 1.00 0.00 C ATOM 370 NE ARG A 22 -15.448 4.407 4.736 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.325 4.663 5.354 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.687 5.765 5.070 1.00 0.00 N ATOM 373 NH2 ARG A 22 -13.880 3.807 6.233 1.00 0.00 N ATOM 0 H ARG A 22 -17.217 0.973 0.977 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.950 0.396 3.820 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.646 2.836 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.731 2.919 3.853 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.311 2.024 3.911 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.265 2.239 2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.454 4.335 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.166 4.696 2.753 1.00 0.00 H new ATOM 0 HE ARG A 22 -16.331 4.423 5.246 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.066 6.409 4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.809 5.982 5.542 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.407 2.955 6.428 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -13.006 3.990 6.725 1.00 0.00 H new ATOM 387 N THR A 23 -19.854 0.392 2.502 1.00 0.00 N ATOM 388 CA THR A 23 -21.290 0.208 2.824 1.00 0.00 C ATOM 389 C THR A 23 -21.510 -1.106 3.574 1.00 0.00 C ATOM 390 O THR A 23 -22.555 -1.321 4.156 1.00 0.00 O ATOM 391 CB THR A 23 -22.090 0.177 1.510 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.643 1.301 0.777 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.596 0.448 1.751 1.00 0.00 C ATOM 0 H THR A 23 -19.595 0.245 1.527 1.00 0.00 H new ATOM 0 HA THR A 23 -21.622 1.031 3.457 1.00 0.00 H new ATOM 0 HB THR A 23 -21.957 -0.792 1.029 1.00 0.00 H new ATOM 0 HG1 THR A 23 -22.115 1.341 -0.081 1.00 0.00 H new ATOM 0 HG21 THR A 23 -24.128 0.418 0.800 1.00 0.00 H new ATOM 0 HG22 THR A 23 -24.001 -0.314 2.417 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.721 1.431 2.206 1.00 0.00 H new ATOM 401 N HIS A 24 -20.519 -1.966 3.548 1.00 0.00 N ATOM 402 CA HIS A 24 -20.667 -3.267 4.261 1.00 0.00 C ATOM 403 C HIS A 24 -20.340 -3.101 5.740 1.00 0.00 C ATOM 404 O HIS A 24 -20.262 -4.068 6.472 1.00 0.00 O ATOM 405 CB HIS A 24 -19.673 -4.279 3.665 1.00 0.00 C ATOM 406 CG HIS A 24 -20.233 -4.870 2.368 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.145 -5.770 2.287 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.867 -4.610 1.061 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.365 -6.082 1.061 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.596 -5.390 0.269 1.00 0.00 N ATOM 0 H HIS A 24 -19.629 -1.824 3.071 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.694 -3.614 4.149 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.719 -3.790 3.468 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.480 -5.076 4.383 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.628 -6.180 3.086 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.121 -3.899 0.740 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.086 -6.815 0.732 1.00 0.00 H new ATOM 418 N THR A 25 -20.155 -1.876 6.157 1.00 0.00 N ATOM 419 CA THR A 25 -19.833 -1.632 7.576 1.00 0.00 C ATOM 420 C THR A 25 -21.090 -1.298 8.358 1.00 0.00 C ATOM 421 O THR A 25 -21.882 -2.162 8.678 1.00 0.00 O ATOM 422 CB THR A 25 -18.887 -0.431 7.628 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.520 0.568 6.871 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.584 -0.726 6.872 1.00 0.00 C ATOM 0 H THR A 25 -20.215 -1.043 5.572 1.00 0.00 H new ATOM 0 HA THR A 25 -19.379 -2.522 8.013 1.00 0.00 H new ATOM 0 HB THR A 25 -18.673 -0.172 8.665 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.121 0.603 5.977 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.929 0.143 6.924 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.086 -1.583 7.325 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.811 -0.948 5.829 1.00 0.00 H new ATOM 432 N ASP A 26 -21.242 -0.047 8.650 1.00 0.00 N ATOM 433 CA ASP A 26 -22.427 0.399 9.408 1.00 0.00 C ATOM 434 C ASP A 26 -22.634 1.874 9.160 1.00 0.00 C ATOM 435 O ASP A 26 -23.146 2.594 9.993 1.00 0.00 O ATOM 436 CB ASP A 26 -22.177 0.166 10.907 1.00 0.00 C ATOM 437 CG ASP A 26 -21.992 -1.331 11.161 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.992 -2.024 11.070 1.00 0.00 O ATOM 439 OD2 ASP A 26 -20.859 -1.698 11.430 1.00 0.00 O ATOM 0 H ASP A 26 -20.589 0.693 8.393 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.309 -0.158 9.092 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.291 0.714 11.229 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.016 0.545 11.491 1.00 0.00 H new ATOM 444 N VAL A 27 -22.222 2.287 8.000 1.00 0.00 N ATOM 445 CA VAL A 27 -22.363 3.712 7.628 1.00 0.00 C ATOM 446 C VAL A 27 -23.628 3.954 6.798 1.00 0.00 C ATOM 447 O VAL A 27 -23.601 4.642 5.802 1.00 0.00 O ATOM 448 CB VAL A 27 -21.120 4.096 6.810 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.003 3.171 5.595 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.235 5.551 6.342 1.00 0.00 C ATOM 0 H VAL A 27 -21.791 1.694 7.291 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.449 4.320 8.529 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.232 3.991 7.433 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.122 3.443 5.014 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.912 2.138 5.931 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.893 3.273 4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.351 5.818 5.763 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.124 5.664 5.721 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.312 6.207 7.209 1.00 0.00 H new ATOM 460 N ARG A 28 -24.710 3.372 7.239 1.00 0.00 N ATOM 461 CA ARG A 28 -26.007 3.532 6.519 1.00 0.00 C ATOM 462 C ARG A 28 -27.035 4.256 7.428 1.00 0.00 C ATOM 463 O ARG A 28 -27.820 3.611 8.094 1.00 0.00 O ATOM 464 CB ARG A 28 -26.541 2.125 6.219 1.00 0.00 C ATOM 465 CG ARG A 28 -25.724 1.500 5.086 1.00 0.00 C ATOM 466 CD ARG A 28 -25.828 -0.023 5.176 1.00 0.00 C ATOM 467 NE ARG A 28 -25.223 -0.472 6.459 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.540 -1.641 6.941 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.780 -2.041 6.859 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.608 -2.372 7.489 1.00 0.00 N ATOM 0 H ARG A 28 -24.752 2.788 8.074 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.860 4.113 5.609 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.479 1.503 7.112 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.593 2.176 5.938 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.094 1.846 4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.682 1.811 5.158 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.871 -0.333 5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.314 -0.486 4.334 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.566 0.129 6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.481 -1.442 6.423 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -27.047 -2.953 7.230 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.650 -2.026 7.535 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.838 -3.289 7.871 1.00 0.00 H new ATOM 484 N PRO A 29 -27.014 5.589 7.440 1.00 0.00 N ATOM 485 CA PRO A 29 -27.949 6.365 8.274 1.00 0.00 C ATOM 486 C PRO A 29 -29.417 6.170 7.876 1.00 0.00 C ATOM 487 O PRO A 29 -30.307 6.481 8.644 1.00 0.00 O ATOM 488 CB PRO A 29 -27.549 7.838 8.053 1.00 0.00 C ATOM 489 CG PRO A 29 -26.337 7.855 7.079 1.00 0.00 C ATOM 490 CD PRO A 29 -26.069 6.405 6.652 1.00 0.00 C ATOM 0 HA PRO A 29 -27.881 6.042 9.313 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.383 8.403 7.636 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.286 8.310 9.000 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.552 8.477 6.210 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.459 8.280 7.566 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.232 6.273 5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.037 6.119 6.855 1.00 0.00 H new ATOM 498 N TYR A 30 -29.652 5.665 6.697 1.00 0.00 N ATOM 499 CA TYR A 30 -31.067 5.459 6.271 1.00 0.00 C ATOM 500 C TYR A 30 -31.595 4.107 6.762 1.00 0.00 C ATOM 501 O TYR A 30 -31.478 3.113 6.078 1.00 0.00 O ATOM 502 CB TYR A 30 -31.120 5.491 4.734 1.00 0.00 C ATOM 503 CG TYR A 30 -30.657 6.862 4.234 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.416 7.991 4.475 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.476 6.990 3.530 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.000 9.225 4.019 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.061 8.223 3.076 1.00 0.00 C ATOM 508 CZ TYR A 30 -29.820 9.351 3.317 1.00 0.00 C ATOM 509 OH TYR A 30 -29.404 10.586 2.863 1.00 0.00 O ATOM 0 H TYR A 30 -28.941 5.390 6.020 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.687 6.247 6.699 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.484 4.708 4.321 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.135 5.291 4.391 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.342 7.907 5.024 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.872 6.116 3.334 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.604 10.099 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.135 8.308 2.527 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.551 10.490 2.390 1.00 0.00 H new ATOM 519 N HIS A 31 -32.177 4.104 7.941 1.00 0.00 N ATOM 520 CA HIS A 31 -32.722 2.827 8.501 1.00 0.00 C ATOM 521 C HIS A 31 -34.245 2.774 8.382 1.00 0.00 C ATOM 522 O HIS A 31 -34.916 3.768 8.573 1.00 0.00 O ATOM 523 CB HIS A 31 -32.360 2.766 9.995 1.00 0.00 C ATOM 524 CG HIS A 31 -30.859 2.517 10.156 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.341 1.418 10.469 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.798 3.392 10.019 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.075 1.508 10.544 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.639 2.734 10.271 1.00 0.00 N ATOM 0 H HIS A 31 -32.297 4.925 8.534 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.296 1.992 7.944 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.637 3.700 10.484 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.924 1.971 10.483 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.879 4.436 9.753 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.427 0.683 10.800 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.682 3.088 10.255 1.00 0.00 H new ATOM 536 N CYS A 32 -34.770 1.611 8.067 1.00 0.00 N ATOM 537 CA CYS A 32 -36.245 1.496 7.940 1.00 0.00 C ATOM 538 C CYS A 32 -36.907 1.719 9.296 1.00 0.00 C ATOM 539 O CYS A 32 -36.318 1.450 10.324 1.00 0.00 O ATOM 540 CB CYS A 32 -36.604 0.078 7.450 1.00 0.00 C ATOM 541 SG CYS A 32 -38.328 -0.450 7.681 1.00 0.00 S ATOM 0 H CYS A 32 -34.244 0.754 7.896 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.597 2.246 7.232 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.368 0.014 6.388 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.958 -0.634 7.964 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.723 -1.112 6.634 1.00 0.00 H new ATOM 546 N THR A 33 -38.117 2.207 9.279 1.00 0.00 N ATOM 547 CA THR A 33 -38.816 2.447 10.567 1.00 0.00 C ATOM 548 C THR A 33 -39.439 1.155 11.090 1.00 0.00 C ATOM 549 O THR A 33 -40.261 1.176 11.985 1.00 0.00 O ATOM 550 CB THR A 33 -39.923 3.484 10.336 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.284 4.577 9.706 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.437 4.056 11.669 1.00 0.00 C ATOM 0 H THR A 33 -38.644 2.446 8.439 1.00 0.00 H new ATOM 0 HA THR A 33 -38.098 2.809 11.303 1.00 0.00 H new ATOM 0 HB THR A 33 -40.741 3.027 9.779 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.941 5.281 9.527 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.221 4.788 11.473 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.840 3.248 12.280 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.615 4.537 12.199 1.00 0.00 H new ATOM 560 N TYR A 34 -39.036 0.053 10.513 1.00 0.00 N ATOM 561 CA TYR A 34 -39.585 -1.257 10.954 1.00 0.00 C ATOM 562 C TYR A 34 -38.486 -2.315 10.977 1.00 0.00 C ATOM 563 O TYR A 34 -38.179 -2.878 12.009 1.00 0.00 O ATOM 564 CB TYR A 34 -40.665 -1.701 9.954 1.00 0.00 C ATOM 565 CG TYR A 34 -41.757 -0.634 9.861 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.587 0.477 9.062 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.938 -0.778 10.563 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.582 1.429 8.964 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.932 0.174 10.465 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.762 1.285 9.664 1.00 0.00 C ATOM 571 OH TYR A 34 -44.756 2.236 9.566 1.00 0.00 O ATOM 0 H TYR A 34 -38.352 0.006 9.758 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.001 -1.148 11.956 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.219 -1.865 8.973 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.098 -2.650 10.270 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.668 0.603 8.509 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.084 -1.643 11.194 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.435 2.294 8.334 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.850 0.049 11.019 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.517 1.973 10.125 1.00 0.00 H new ATOM 581 N CYS A 35 -37.918 -2.561 9.830 1.00 0.00 N ATOM 582 CA CYS A 35 -36.835 -3.573 9.742 1.00 0.00 C ATOM 583 C CYS A 35 -35.546 -3.062 10.358 1.00 0.00 C ATOM 584 O CYS A 35 -35.481 -1.951 10.848 1.00 0.00 O ATOM 585 CB CYS A 35 -36.554 -3.852 8.258 1.00 0.00 C ATOM 586 SG CYS A 35 -37.948 -4.237 7.198 1.00 0.00 S ATOM 0 H CYS A 35 -38.159 -2.104 8.951 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.159 -4.466 10.277 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.050 -2.979 7.843 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.851 -4.683 8.201 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.839 -3.296 7.294 1.00 0.00 H new ATOM 591 N ASN A 36 -34.540 -3.896 10.314 1.00 0.00 N ATOM 592 CA ASN A 36 -33.226 -3.512 10.878 1.00 0.00 C ATOM 593 C ASN A 36 -32.247 -3.264 9.742 1.00 0.00 C ATOM 594 O ASN A 36 -31.064 -3.094 9.956 1.00 0.00 O ATOM 595 CB ASN A 36 -32.703 -4.671 11.739 1.00 0.00 C ATOM 596 CG ASN A 36 -31.359 -4.275 12.358 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.289 -3.440 13.238 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.268 -4.853 11.929 1.00 0.00 N ATOM 0 H ASN A 36 -34.579 -4.831 9.908 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.329 -2.609 11.480 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.421 -4.910 12.523 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.586 -5.568 11.130 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.365 -4.602 12.333 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.319 -5.555 11.191 1.00 0.00 H new ATOM 605 N PHE A 37 -32.772 -3.250 8.542 1.00 0.00 N ATOM 606 CA PHE A 37 -31.910 -3.018 7.365 1.00 0.00 C ATOM 607 C PHE A 37 -31.735 -1.532 7.125 1.00 0.00 C ATOM 608 O PHE A 37 -32.560 -0.737 7.532 1.00 0.00 O ATOM 609 CB PHE A 37 -32.592 -3.639 6.138 1.00 0.00 C ATOM 610 CG PHE A 37 -31.526 -4.066 5.131 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.793 -5.222 5.331 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.284 -3.304 4.004 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.833 -5.608 4.417 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.324 -3.690 3.091 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.599 -4.842 3.298 1.00 0.00 C ATOM 0 H PHE A 37 -33.761 -3.390 8.336 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.932 -3.467 7.538 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.192 -4.499 6.437 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.272 -2.919 5.682 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.973 -5.826 6.208 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.850 -2.400 3.836 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.265 -6.512 4.580 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.141 -3.088 2.213 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.848 -5.144 2.583 1.00 0.00 H new ATOM 625 N SER A 38 -30.665 -1.177 6.473 1.00 0.00 N ATOM 626 CA SER A 38 -30.428 0.254 6.202 1.00 0.00 C ATOM 627 C SER A 38 -29.756 0.441 4.852 1.00 0.00 C ATOM 628 O SER A 38 -29.297 -0.512 4.251 1.00 0.00 O ATOM 629 CB SER A 38 -29.518 0.798 7.305 1.00 0.00 C ATOM 630 OG SER A 38 -29.573 2.207 7.144 1.00 0.00 O ATOM 0 H SER A 38 -29.952 -1.816 6.121 1.00 0.00 H new ATOM 0 HA SER A 38 -31.379 0.787 6.184 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.867 0.497 8.293 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.499 0.425 7.200 1.00 0.00 H new ATOM 0 HG SER A 38 -28.854 2.624 7.663 1.00 0.00 H new ATOM 636 N PHE A 39 -29.715 1.667 4.400 1.00 0.00 N ATOM 637 CA PHE A 39 -29.081 1.949 3.091 1.00 0.00 C ATOM 638 C PHE A 39 -28.137 3.142 3.185 1.00 0.00 C ATOM 639 O PHE A 39 -28.270 3.978 4.054 1.00 0.00 O ATOM 640 CB PHE A 39 -30.204 2.273 2.108 1.00 0.00 C ATOM 641 CG PHE A 39 -31.338 1.267 2.316 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.253 1.446 3.339 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.451 0.153 1.501 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.261 0.527 3.545 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.462 -0.765 1.711 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.366 -0.577 2.732 1.00 0.00 C ATOM 0 H PHE A 39 -30.094 2.480 4.885 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.498 1.087 2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.565 3.289 2.267 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.836 2.223 1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.177 2.311 3.981 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.746 0.001 0.697 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.969 0.675 4.347 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.543 -1.632 1.073 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.156 -1.295 2.894 1.00 0.00 H new ATOM 656 N LYS A 40 -27.188 3.188 2.294 1.00 0.00 N ATOM 657 CA LYS A 40 -26.220 4.310 2.301 1.00 0.00 C ATOM 658 C LYS A 40 -26.792 5.507 1.549 1.00 0.00 C ATOM 659 O LYS A 40 -26.277 6.603 1.640 1.00 0.00 O ATOM 660 CB LYS A 40 -24.938 3.812 1.596 1.00 0.00 C ATOM 661 CG LYS A 40 -23.941 4.965 1.385 1.00 0.00 C ATOM 662 CD LYS A 40 -23.631 5.623 2.731 1.00 0.00 C ATOM 663 CE LYS A 40 -22.306 6.380 2.626 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.165 5.428 2.541 1.00 0.00 N ATOM 0 H LYS A 40 -27.043 2.494 1.561 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.007 4.625 3.322 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.472 3.028 2.193 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.196 3.369 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.024 4.589 0.932 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.358 5.700 0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.433 6.307 3.009 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.571 4.867 3.514 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.317 7.023 1.746 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.182 7.029 3.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.304 5.885 2.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.375 4.583 3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.018 5.150 1.550 1.00 0.00 H new ATOM 678 N THR A 41 -27.864 5.276 0.832 1.00 0.00 N ATOM 679 CA THR A 41 -28.486 6.388 0.064 1.00 0.00 C ATOM 680 C THR A 41 -29.984 6.475 0.304 1.00 0.00 C ATOM 681 O THR A 41 -30.618 5.513 0.688 1.00 0.00 O ATOM 682 CB THR A 41 -28.249 6.118 -1.420 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.228 5.164 -1.784 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.907 5.396 -1.630 1.00 0.00 C ATOM 0 H THR A 41 -28.329 4.372 0.748 1.00 0.00 H new ATOM 0 HA THR A 41 -28.039 7.328 0.387 1.00 0.00 H new ATOM 0 HB THR A 41 -28.273 7.053 -1.979 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.133 4.944 -2.734 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.755 5.212 -2.694 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.096 6.017 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.917 4.446 -1.095 1.00 0.00 H new ATOM 692 N LYS A 42 -30.520 7.643 0.069 1.00 0.00 N ATOM 693 CA LYS A 42 -31.965 7.840 0.269 1.00 0.00 C ATOM 694 C LYS A 42 -32.749 7.224 -0.881 1.00 0.00 C ATOM 695 O LYS A 42 -33.941 7.009 -0.779 1.00 0.00 O ATOM 696 CB LYS A 42 -32.246 9.349 0.312 1.00 0.00 C ATOM 697 CG LYS A 42 -33.756 9.578 0.413 1.00 0.00 C ATOM 698 CD LYS A 42 -34.017 11.029 0.831 1.00 0.00 C ATOM 699 CE LYS A 42 -33.387 11.971 -0.198 1.00 0.00 C ATOM 700 NZ LYS A 42 -34.146 13.253 -0.265 1.00 0.00 N ATOM 0 H LYS A 42 -30.009 8.465 -0.253 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.271 7.361 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.740 9.801 1.165 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.852 9.830 -0.584 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.232 9.371 -0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.192 8.893 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -35.089 11.212 0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.596 11.217 1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -32.349 12.169 0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -33.378 11.495 -1.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -33.706 13.881 -0.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -35.130 13.060 -0.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.132 13.714 0.667 1.00 0.00 H new ATOM 714 N GLY A 43 -32.065 6.955 -1.962 1.00 0.00 N ATOM 715 CA GLY A 43 -32.762 6.349 -3.131 1.00 0.00 C ATOM 716 C GLY A 43 -33.284 4.965 -2.754 1.00 0.00 C ATOM 717 O GLY A 43 -34.475 4.728 -2.739 1.00 0.00 O ATOM 0 H GLY A 43 -31.067 7.126 -2.085 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.588 6.987 -3.446 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.078 6.273 -3.976 1.00 0.00 H new ATOM 721 N ASN A 44 -32.374 4.079 -2.458 1.00 0.00 N ATOM 722 CA ASN A 44 -32.784 2.712 -2.080 1.00 0.00 C ATOM 723 C ASN A 44 -33.809 2.759 -0.954 1.00 0.00 C ATOM 724 O ASN A 44 -34.761 2.005 -0.941 1.00 0.00 O ATOM 725 CB ASN A 44 -31.540 1.958 -1.587 1.00 0.00 C ATOM 726 CG ASN A 44 -30.659 1.594 -2.784 1.00 0.00 C ATOM 727 OD1 ASN A 44 -29.449 1.674 -2.723 1.00 0.00 O ATOM 728 ND2 ASN A 44 -31.224 1.191 -3.889 1.00 0.00 N ATOM 0 H ASN A 44 -31.368 4.248 -2.463 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.228 2.213 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.981 2.576 -0.885 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.836 1.056 -1.052 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -30.650 0.945 -4.695 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -32.240 1.122 -3.946 1.00 0.00 H new ATOM 735 N LEU A 45 -33.590 3.651 -0.023 1.00 0.00 N ATOM 736 CA LEU A 45 -34.537 3.770 1.114 1.00 0.00 C ATOM 737 C LEU A 45 -35.961 3.919 0.596 1.00 0.00 C ATOM 738 O LEU A 45 -36.854 3.208 1.013 1.00 0.00 O ATOM 739 CB LEU A 45 -34.143 5.025 1.930 1.00 0.00 C ATOM 740 CG LEU A 45 -35.148 5.290 3.091 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.463 5.921 2.558 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.453 3.973 3.831 1.00 0.00 C ATOM 0 H LEU A 45 -32.800 4.296 -0.004 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.491 2.877 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.140 4.895 2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.109 5.893 1.271 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.692 5.996 3.785 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.146 6.095 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.239 6.868 2.068 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.928 5.243 1.842 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.156 4.165 4.641 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.889 3.257 3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.530 3.564 4.241 1.00 0.00 H new ATOM 754 N THR A 46 -36.148 4.843 -0.306 1.00 0.00 N ATOM 755 CA THR A 46 -37.507 5.054 -0.862 1.00 0.00 C ATOM 756 C THR A 46 -37.986 3.793 -1.568 1.00 0.00 C ATOM 757 O THR A 46 -39.160 3.482 -1.568 1.00 0.00 O ATOM 758 CB THR A 46 -37.441 6.197 -1.880 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.839 7.278 -1.193 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.849 6.699 -2.232 1.00 0.00 C ATOM 0 H THR A 46 -35.422 5.455 -0.678 1.00 0.00 H new ATOM 0 HA THR A 46 -38.198 5.295 -0.054 1.00 0.00 H new ATOM 0 HB THR A 46 -36.920 5.861 -2.777 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.864 7.190 -1.235 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.776 7.510 -2.956 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.430 5.882 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.342 7.061 -1.330 1.00 0.00 H new ATOM 768 N LYS A 47 -37.058 3.089 -2.158 1.00 0.00 N ATOM 769 CA LYS A 47 -37.425 1.843 -2.874 1.00 0.00 C ATOM 770 C LYS A 47 -37.983 0.803 -1.903 1.00 0.00 C ATOM 771 O LYS A 47 -38.871 0.048 -2.244 1.00 0.00 O ATOM 772 CB LYS A 47 -36.157 1.278 -3.529 1.00 0.00 C ATOM 773 CG LYS A 47 -36.550 0.408 -4.722 1.00 0.00 C ATOM 774 CD LYS A 47 -36.502 1.253 -5.995 1.00 0.00 C ATOM 775 CE LYS A 47 -36.963 0.399 -7.177 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.286 0.835 -8.429 1.00 0.00 N ATOM 0 H LYS A 47 -36.066 3.325 -2.173 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.188 2.068 -3.619 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.509 2.091 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.591 0.690 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -35.871 -0.441 -4.808 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.551 0.002 -4.578 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -37.143 2.128 -5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.489 1.618 -6.167 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -36.742 -0.651 -6.983 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -38.044 0.481 -7.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -36.610 0.245 -9.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.518 1.831 -8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.257 0.734 -8.320 1.00 0.00 H new ATOM 790 N HIS A 48 -37.451 0.784 -0.708 1.00 0.00 N ATOM 791 CA HIS A 48 -37.942 -0.199 0.290 1.00 0.00 C ATOM 792 C HIS A 48 -39.269 0.259 0.888 1.00 0.00 C ATOM 793 O HIS A 48 -40.175 -0.530 1.070 1.00 0.00 O ATOM 794 CB HIS A 48 -36.899 -0.319 1.415 1.00 0.00 C ATOM 795 CG HIS A 48 -37.448 -1.219 2.526 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.701 -2.465 2.402 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.757 -0.914 3.848 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.128 -2.959 3.500 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.182 -2.037 4.435 1.00 0.00 N ATOM 0 H HIS A 48 -36.706 1.402 -0.387 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.093 -1.161 -0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.971 -0.733 1.022 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.664 0.668 1.814 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.578 -2.996 1.540 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.669 0.056 4.316 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.407 -3.993 3.641 1.00 0.00 H new ATOM 807 N MET A 49 -39.361 1.529 1.184 1.00 0.00 N ATOM 808 CA MET A 49 -40.624 2.049 1.770 1.00 0.00 C ATOM 809 C MET A 49 -41.763 1.954 0.763 1.00 0.00 C ATOM 810 O MET A 49 -42.902 1.739 1.128 1.00 0.00 O ATOM 811 CB MET A 49 -40.417 3.522 2.147 1.00 0.00 C ATOM 812 CG MET A 49 -39.693 3.598 3.493 1.00 0.00 C ATOM 813 SD MET A 49 -40.674 3.264 4.978 1.00 0.00 S ATOM 814 CE MET A 49 -39.383 3.627 6.193 1.00 0.00 C ATOM 0 H MET A 49 -38.623 2.220 1.046 1.00 0.00 H new ATOM 0 HA MET A 49 -40.881 1.455 2.647 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.834 4.029 1.378 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.378 4.033 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.863 2.892 3.471 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.262 4.595 3.589 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.836 3.762 7.175 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.675 2.799 6.230 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.860 4.539 5.906 1.00 0.00 H new ATOM 824 N LYS A 50 -41.435 2.118 -0.488 1.00 0.00 N ATOM 825 CA LYS A 50 -42.484 2.041 -1.534 1.00 0.00 C ATOM 826 C LYS A 50 -43.165 0.677 -1.512 1.00 0.00 C ATOM 827 O LYS A 50 -44.370 0.579 -1.642 1.00 0.00 O ATOM 828 CB LYS A 50 -41.813 2.235 -2.899 1.00 0.00 C ATOM 829 CG LYS A 50 -42.887 2.465 -3.963 1.00 0.00 C ATOM 830 CD LYS A 50 -42.208 2.824 -5.285 1.00 0.00 C ATOM 831 CE LYS A 50 -43.272 2.976 -6.373 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.653 3.445 -7.644 1.00 0.00 N ATOM 0 H LYS A 50 -40.491 2.301 -0.827 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.234 2.810 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.131 3.085 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.217 1.358 -3.152 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.496 1.569 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.558 3.267 -3.654 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.645 3.751 -5.178 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.495 2.048 -5.563 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.773 2.022 -6.536 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -44.034 3.685 -6.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.388 3.543 -8.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -42.195 4.366 -7.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.943 2.754 -7.960 1.00 0.00 H new ATOM 846 N SER A 51 -42.379 -0.350 -1.347 1.00 0.00 N ATOM 847 CA SER A 51 -42.959 -1.716 -1.313 1.00 0.00 C ATOM 848 C SER A 51 -44.104 -1.794 -0.310 1.00 0.00 C ATOM 849 O SER A 51 -44.076 -1.148 0.718 1.00 0.00 O ATOM 850 CB SER A 51 -41.858 -2.696 -0.883 1.00 0.00 C ATOM 851 OG SER A 51 -40.884 -2.596 -1.912 1.00 0.00 O ATOM 0 H SER A 51 -41.366 -0.301 -1.235 1.00 0.00 H new ATOM 0 HA SER A 51 -43.344 -1.965 -2.302 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.442 -2.427 0.088 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.241 -3.712 -0.794 1.00 0.00 H new ATOM 0 HG SER A 51 -40.135 -3.196 -1.713 1.00 0.00 H new ATOM 857 N LYS A 52 -45.090 -2.586 -0.628 1.00 0.00 N ATOM 858 CA LYS A 52 -46.245 -2.718 0.296 1.00 0.00 C ATOM 859 C LYS A 52 -45.849 -3.490 1.550 1.00 0.00 C ATOM 860 O LYS A 52 -46.694 -3.920 2.310 1.00 0.00 O ATOM 861 CB LYS A 52 -47.358 -3.490 -0.429 1.00 0.00 C ATOM 862 CG LYS A 52 -48.714 -3.066 0.139 1.00 0.00 C ATOM 863 CD LYS A 52 -49.808 -3.949 -0.465 1.00 0.00 C ATOM 864 CE LYS A 52 -51.163 -3.544 0.120 1.00 0.00 C ATOM 865 NZ LYS A 52 -52.198 -4.565 -0.208 1.00 0.00 N ATOM 0 H LYS A 52 -45.144 -3.142 -1.481 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.583 -1.724 0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.319 -3.289 -1.500 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.216 -4.563 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.713 -3.159 1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.907 -2.018 -0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.820 -3.842 -1.550 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -49.605 -4.998 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -51.081 -3.435 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -51.462 -2.574 -0.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -53.112 -4.275 0.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -52.287 -4.649 -1.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -51.918 -5.484 0.192 1.00 0.00 H new ATOM 879 N ALA A 53 -44.568 -3.653 1.744 1.00 0.00 N ATOM 880 CA ALA A 53 -44.099 -4.392 2.941 1.00 0.00 C ATOM 881 C ALA A 53 -44.829 -3.917 4.193 1.00 0.00 C ATOM 882 O ALA A 53 -45.760 -4.551 4.649 1.00 0.00 O ATOM 883 CB ALA A 53 -42.597 -4.129 3.116 1.00 0.00 C ATOM 0 H ALA A 53 -43.833 -3.307 1.127 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.298 -5.455 2.803 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.233 -4.665 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.062 -4.474 2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.428 -3.060 3.248 1.00 0.00 H new ATOM 889 N HIS A 54 -44.393 -2.808 4.728 1.00 0.00 N ATOM 890 CA HIS A 54 -45.049 -2.283 5.944 1.00 0.00 C ATOM 891 C HIS A 54 -45.023 -0.762 5.980 1.00 0.00 C ATOM 892 O HIS A 54 -44.117 -0.163 6.523 1.00 0.00 O ATOM 893 CB HIS A 54 -44.300 -2.822 7.162 1.00 0.00 C ATOM 894 CG HIS A 54 -42.831 -3.065 6.808 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.338 -4.204 6.504 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.746 -2.187 6.805 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.079 -4.126 6.321 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.657 -2.900 6.492 1.00 0.00 N ATOM 0 H HIS A 54 -43.616 -2.251 4.373 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.091 -2.603 5.946 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.371 -2.112 7.986 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.760 -3.751 7.500 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.881 -5.063 6.419 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.779 -1.128 7.016 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.445 -4.961 6.060 1.00 0.00 H new ATOM 906 N SER A 55 -46.025 -0.167 5.400 1.00 0.00 N ATOM 907 CA SER A 55 -46.089 1.314 5.386 1.00 0.00 C ATOM 908 C SER A 55 -47.518 1.782 5.132 1.00 0.00 C ATOM 909 O SER A 55 -47.814 2.352 4.100 1.00 0.00 O ATOM 910 CB SER A 55 -45.191 1.828 4.251 1.00 0.00 C ATOM 911 OG SER A 55 -45.155 3.234 4.446 1.00 0.00 O ATOM 0 H SER A 55 -46.799 -0.643 4.937 1.00 0.00 H new ATOM 0 HA SER A 55 -45.756 1.699 6.350 1.00 0.00 H new ATOM 0 HB2 SER A 55 -44.193 1.393 4.304 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.599 1.572 3.273 1.00 0.00 H new ATOM 0 HG SER A 55 -44.594 3.646 3.756 1.00 0.00 H new