USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 291 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 NoAdj-H: A 27 HIS HE2 : A 27 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.207 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0688 (180deg=-0.357) USER MOD Single : A 3 GLN : amide:sc= -0.0411 X(o=-0.041,f=-0.041) USER MOD Single : A 4 GLN :FLIP amide:sc= -0.191 F(o=-1.1,f=-0.19) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.368 X(o=-0.37,f=-0.21) USER MOD Single : A 14 ASN :FLIP amide:sc= -3.16! C(o=-5.1!,f=-3.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 29 GLN : amide:sc= -0.425 X(o=-0.42,f=-0.29) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.750 -8.902 2.702 1.00 0.00 N ATOM 2 CA GLY A 1 -16.774 -9.812 2.196 1.00 0.00 C ATOM 3 C GLY A 1 -18.047 -9.071 1.960 1.00 0.00 C ATOM 4 O GLY A 1 -18.065 -7.835 2.081 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.885 -9.003 2.134 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.094 -7.923 2.638 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.541 -9.132 3.695 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.435 -10.273 1.268 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.940 -10.618 2.911 1.00 0.00 H new ATOM 10 N LYS A 2 -19.115 -9.817 1.636 1.00 0.00 N ATOM 11 CA LYS A 2 -20.444 -9.266 1.329 1.00 0.00 C ATOM 12 C LYS A 2 -20.375 -8.429 0.071 1.00 0.00 C ATOM 13 O LYS A 2 -21.138 -7.473 -0.110 1.00 0.00 O ATOM 14 CB LYS A 2 -21.023 -8.472 2.511 1.00 0.00 C ATOM 15 CG LYS A 2 -21.161 -9.301 3.781 1.00 0.00 C ATOM 16 CD LYS A 2 -21.896 -8.554 4.882 1.00 0.00 C ATOM 17 CE LYS A 2 -23.354 -8.306 4.526 1.00 0.00 C ATOM 18 NZ LYS A 2 -24.093 -9.567 4.286 1.00 0.00 N ATOM 0 H LYS A 2 -19.079 -10.835 1.579 1.00 0.00 H new ATOM 0 HA LYS A 2 -21.128 -10.097 1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -20.382 -7.614 2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -22.001 -8.080 2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -21.694 -10.224 3.553 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -20.170 -9.584 4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -21.841 -9.127 5.808 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -21.401 -7.601 5.067 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.834 -7.753 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -23.407 -7.680 3.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.116 -9.378 4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -23.824 -9.956 3.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -23.859 -10.254 5.031 1.00 0.00 H new ATOM 32 N GLN A 3 -19.480 -8.871 -0.826 1.00 0.00 N ATOM 33 CA GLN A 3 -19.161 -8.212 -2.090 1.00 0.00 C ATOM 34 C GLN A 3 -18.428 -6.911 -1.772 1.00 0.00 C ATOM 35 O GLN A 3 -17.932 -6.735 -0.648 1.00 0.00 O ATOM 36 CB GLN A 3 -20.425 -7.960 -2.965 1.00 0.00 C ATOM 37 CG GLN A 3 -21.301 -9.194 -3.235 1.00 0.00 C ATOM 38 CD GLN A 3 -20.530 -10.381 -3.788 1.00 0.00 C ATOM 39 OE1 GLN A 3 -20.359 -10.526 -4.993 1.00 0.00 O ATOM 40 NE2 GLN A 3 -20.096 -11.259 -2.918 1.00 0.00 N ATOM 0 H GLN A 3 -18.944 -9.726 -0.681 1.00 0.00 H new ATOM 0 HA GLN A 3 -18.523 -8.866 -2.685 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -21.037 -7.201 -2.478 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -20.106 -7.546 -3.922 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -21.791 -9.491 -2.308 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -22.088 -8.923 -3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -20.254 -11.110 -1.921 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -19.600 -12.091 -3.237 1.00 0.00 H new ATOM 49 N GLN A 4 -18.309 -6.024 -2.713 1.00 0.00 N ATOM 50 CA GLN A 4 -17.680 -4.765 -2.427 1.00 0.00 C ATOM 51 C GLN A 4 -18.766 -3.839 -1.870 1.00 0.00 C ATOM 52 O GLN A 4 -19.429 -3.091 -2.606 1.00 0.00 O ATOM 53 CB GLN A 4 -17.013 -4.188 -3.679 1.00 0.00 C ATOM 54 CG GLN A 4 -16.065 -3.022 -3.425 1.00 0.00 C ATOM 55 CD GLN A 4 -14.827 -3.403 -2.624 1.00 0.00 C ATOM 56 OE1 GLN A 4 -14.360 -4.620 -2.774 1.00 0.00 O flip ATOM 57 NE2 GLN A 4 -14.282 -2.590 -1.891 1.00 0.00 N flip ATOM 0 H GLN A 4 -18.633 -6.143 -3.673 1.00 0.00 H new ATOM 0 HA GLN A 4 -16.882 -4.882 -1.694 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.460 -4.984 -4.177 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -17.791 -3.860 -4.369 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -15.753 -2.604 -4.382 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.603 -2.237 -2.894 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -14.668 -1.651 -1.794 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -13.441 -2.851 -1.376 1.00 0.00 H new ATOM 66 N GLU A 5 -19.016 -3.998 -0.594 1.00 0.00 N ATOM 67 CA GLU A 5 -20.068 -3.298 0.104 1.00 0.00 C ATOM 68 C GLU A 5 -19.508 -2.039 0.747 1.00 0.00 C ATOM 69 O GLU A 5 -19.830 -0.908 0.340 1.00 0.00 O ATOM 70 CB GLU A 5 -20.666 -4.251 1.163 1.00 0.00 C ATOM 71 CG GLU A 5 -21.811 -3.696 1.996 1.00 0.00 C ATOM 72 CD GLU A 5 -22.992 -3.261 1.178 1.00 0.00 C ATOM 73 OE1 GLU A 5 -23.583 -4.094 0.470 1.00 0.00 O ATOM 74 OE2 GLU A 5 -23.382 -2.087 1.274 1.00 0.00 O ATOM 0 H GLU A 5 -18.483 -4.631 0.002 1.00 0.00 H new ATOM 0 HA GLU A 5 -20.854 -2.995 -0.588 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -21.016 -5.150 0.656 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -19.867 -4.556 1.839 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -22.133 -4.456 2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -21.449 -2.847 2.577 1.00 0.00 H new ATOM 81 N SER A 6 -18.662 -2.233 1.716 1.00 0.00 N ATOM 82 CA SER A 6 -18.052 -1.161 2.427 1.00 0.00 C ATOM 83 C SER A 6 -16.661 -1.542 2.915 1.00 0.00 C ATOM 84 O SER A 6 -16.473 -2.036 4.030 1.00 0.00 O ATOM 85 CB SER A 6 -18.970 -0.650 3.555 1.00 0.00 C ATOM 86 OG SER A 6 -19.635 -1.726 4.222 1.00 0.00 O ATOM 0 H SER A 6 -18.375 -3.158 2.036 1.00 0.00 H new ATOM 0 HA SER A 6 -17.915 -0.326 1.740 1.00 0.00 H new ATOM 0 HB2 SER A 6 -18.380 -0.083 4.276 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.710 0.034 3.140 1.00 0.00 H new ATOM 0 HG SER A 6 -20.207 -1.367 4.932 1.00 0.00 H new ATOM 92 N SER A 7 -15.710 -1.381 2.038 1.00 0.00 N ATOM 93 CA SER A 7 -14.335 -1.631 2.320 1.00 0.00 C ATOM 94 C SER A 7 -13.530 -0.913 1.275 1.00 0.00 C ATOM 95 O SER A 7 -14.035 -0.635 0.185 1.00 0.00 O ATOM 96 CB SER A 7 -14.018 -3.140 2.295 1.00 0.00 C ATOM 97 OG SER A 7 -12.667 -3.385 2.681 1.00 0.00 O ATOM 0 H SER A 7 -15.880 -1.064 1.084 1.00 0.00 H new ATOM 0 HA SER A 7 -14.090 -1.274 3.320 1.00 0.00 H new ATOM 0 HB2 SER A 7 -14.694 -3.668 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 7 -14.191 -3.535 1.294 1.00 0.00 H new ATOM 0 HG SER A 7 -12.490 -4.349 2.659 1.00 0.00 H new ATOM 103 N GLN A 8 -12.327 -0.557 1.616 1.00 0.00 N ATOM 104 CA GLN A 8 -11.430 0.085 0.696 1.00 0.00 C ATOM 105 C GLN A 8 -10.051 -0.485 0.853 1.00 0.00 C ATOM 106 O GLN A 8 -9.124 0.013 0.273 1.00 0.00 O ATOM 107 CB GLN A 8 -11.375 1.601 0.931 1.00 0.00 C ATOM 108 CG GLN A 8 -12.659 2.348 0.592 1.00 0.00 C ATOM 109 CD GLN A 8 -12.588 3.835 0.899 1.00 0.00 C ATOM 110 OE1 GLN A 8 -11.890 4.208 1.944 1.00 0.00 O flip ATOM 111 NE2 GLN A 8 -13.204 4.647 0.220 1.00 0.00 N flip ATOM 0 H GLN A 8 -11.936 -0.704 2.546 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.801 -0.095 -0.313 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -11.131 1.783 1.978 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.562 2.017 0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.881 2.213 -0.466 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.485 1.908 1.150 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -13.740 4.333 -0.589 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -13.181 5.637 0.463 1.00 0.00 H new ATOM 120 N TYR A 9 -9.917 -1.549 1.615 1.00 0.00 N ATOM 121 CA TYR A 9 -8.589 -2.059 1.900 1.00 0.00 C ATOM 122 C TYR A 9 -8.284 -3.258 1.061 1.00 0.00 C ATOM 123 O TYR A 9 -9.186 -4.028 0.700 1.00 0.00 O ATOM 124 CB TYR A 9 -8.401 -2.400 3.382 1.00 0.00 C ATOM 125 CG TYR A 9 -8.763 -1.274 4.314 1.00 0.00 C ATOM 126 CD1 TYR A 9 -7.848 -0.278 4.611 1.00 0.00 C ATOM 127 CD2 TYR A 9 -10.023 -1.206 4.896 1.00 0.00 C ATOM 128 CE1 TYR A 9 -8.176 0.756 5.454 1.00 0.00 C ATOM 129 CE2 TYR A 9 -10.356 -0.178 5.741 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.429 0.801 6.017 1.00 0.00 C ATOM 131 OH TYR A 9 -9.766 1.842 6.847 1.00 0.00 O ATOM 0 H TYR A 9 -10.686 -2.067 2.039 1.00 0.00 H new ATOM 0 HA TYR A 9 -7.890 -1.260 1.651 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -9.010 -3.271 3.625 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.361 -2.680 3.552 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.861 -0.315 4.173 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.751 -1.974 4.680 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.454 1.529 5.673 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.339 -0.137 6.187 1.00 0.00 H new ATOM 0 HH TYR A 9 -10.687 1.725 7.161 1.00 0.00 H new ATOM 141 N ILE A 10 -7.038 -3.405 0.739 1.00 0.00 N ATOM 142 CA ILE A 10 -6.564 -4.483 -0.009 1.00 0.00 C ATOM 143 C ILE A 10 -5.183 -4.855 0.546 1.00 0.00 C ATOM 144 O ILE A 10 -4.552 -4.055 1.264 1.00 0.00 O ATOM 145 CB ILE A 10 -6.480 -4.106 -1.534 1.00 0.00 C ATOM 146 CG1 ILE A 10 -6.292 -5.342 -2.404 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.370 -3.095 -1.807 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.426 -6.315 -2.261 1.00 0.00 C ATOM 0 H ILE A 10 -6.311 -2.743 1.009 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.242 -5.333 0.070 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.431 -3.642 -1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.205 -5.040 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.357 -5.834 -2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.345 -2.861 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.560 -2.184 -1.239 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.411 -3.517 -1.506 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.247 -7.179 -2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.498 -6.640 -1.223 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.358 -5.833 -2.556 1.00 0.00 H new ATOM 160 N HIS A 11 -4.755 -6.045 0.269 1.00 0.00 N ATOM 161 CA HIS A 11 -3.458 -6.511 0.660 1.00 0.00 C ATOM 162 C HIS A 11 -2.357 -5.797 -0.125 1.00 0.00 C ATOM 163 O HIS A 11 -2.260 -5.952 -1.347 1.00 0.00 O ATOM 164 CB HIS A 11 -3.383 -8.040 0.432 1.00 0.00 C ATOM 165 CG HIS A 11 -2.022 -8.675 0.566 1.00 0.00 C ATOM 166 ND1 HIS A 11 -1.530 -9.182 1.739 1.00 0.00 N ATOM 167 CD2 HIS A 11 -1.054 -8.890 -0.362 1.00 0.00 C ATOM 168 CE1 HIS A 11 -0.328 -9.666 1.531 1.00 0.00 C ATOM 169 NE2 HIS A 11 -0.025 -9.500 0.270 1.00 0.00 N ATOM 0 H HIS A 11 -5.305 -6.734 -0.244 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.303 -6.290 1.716 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.056 -8.524 1.140 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.763 -8.255 -0.567 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.097 -8.624 -1.408 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.305 -10.125 2.276 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.850 -9.786 -0.169 1.00 0.00 H new ATOM 178 N CYS A 12 -1.546 -5.021 0.565 1.00 0.00 N ATOM 179 CA CYS A 12 -0.363 -4.477 -0.014 1.00 0.00 C ATOM 180 C CYS A 12 0.564 -5.631 -0.150 1.00 0.00 C ATOM 181 O CYS A 12 0.771 -6.368 0.794 1.00 0.00 O ATOM 182 CB CYS A 12 0.289 -3.415 0.888 1.00 0.00 C ATOM 183 SG CYS A 12 1.877 -2.728 0.235 1.00 0.00 S ATOM 0 H CYS A 12 -1.699 -4.758 1.539 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.591 -3.986 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.415 -2.596 1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.473 -3.853 1.869 1.00 0.00 H new ATOM 188 N GLU A 13 1.093 -5.788 -1.282 1.00 0.00 N ATOM 189 CA GLU A 13 1.954 -6.910 -1.610 1.00 0.00 C ATOM 190 C GLU A 13 3.344 -6.592 -1.123 1.00 0.00 C ATOM 191 O GLU A 13 4.168 -7.466 -0.886 1.00 0.00 O ATOM 192 CB GLU A 13 1.968 -7.039 -3.123 1.00 0.00 C ATOM 193 CG GLU A 13 0.577 -7.057 -3.721 1.00 0.00 C ATOM 194 CD GLU A 13 0.572 -6.785 -5.194 1.00 0.00 C ATOM 195 OE1 GLU A 13 0.885 -5.641 -5.583 1.00 0.00 O ATOM 196 OE2 GLU A 13 0.195 -7.681 -5.981 1.00 0.00 O ATOM 0 H GLU A 13 0.956 -5.138 -2.056 1.00 0.00 H new ATOM 0 HA GLU A 13 1.606 -7.835 -1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.531 -6.209 -3.549 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.490 -7.955 -3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.119 -8.029 -3.535 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.039 -6.312 -3.217 1.00 0.00 H new ATOM 203 N ASN A 14 3.542 -5.329 -0.894 1.00 0.00 N ATOM 204 CA ASN A 14 4.836 -4.788 -0.597 1.00 0.00 C ATOM 205 C ASN A 14 5.192 -4.775 0.881 1.00 0.00 C ATOM 206 O ASN A 14 6.336 -5.010 1.236 1.00 0.00 O ATOM 207 CB ASN A 14 5.017 -3.464 -1.326 1.00 0.00 C ATOM 208 CG ASN A 14 5.403 -3.732 -2.775 1.00 0.00 C ATOM 209 OD1 ASN A 14 4.831 -3.007 -3.689 1.00 0.00 O flip ATOM 210 ND2 ASN A 14 6.161 -4.655 -3.065 1.00 0.00 N flip ATOM 0 H ASN A 14 2.797 -4.633 -0.908 1.00 0.00 H new ATOM 0 HA ASN A 14 5.588 -5.473 -0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.094 -2.885 -1.285 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.789 -2.869 -0.837 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.597 -5.208 -2.327 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.354 -4.868 -4.044 1.00 0.00 H new ATOM 217 N CYS A 15 4.250 -4.501 1.750 1.00 0.00 N ATOM 218 CA CYS A 15 4.527 -4.693 3.178 1.00 0.00 C ATOM 219 C CYS A 15 3.636 -5.774 3.758 1.00 0.00 C ATOM 220 O CYS A 15 3.738 -6.113 4.933 1.00 0.00 O ATOM 221 CB CYS A 15 4.447 -3.387 4.001 1.00 0.00 C ATOM 222 SG CYS A 15 2.881 -2.476 3.870 1.00 0.00 S ATOM 0 H CYS A 15 3.317 -4.158 1.522 1.00 0.00 H new ATOM 0 HA CYS A 15 5.564 -5.022 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.621 -3.628 5.050 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.257 -2.729 3.686 1.00 0.00 H new ATOM 227 N GLY A 16 2.788 -6.350 2.902 1.00 0.00 N ATOM 228 CA GLY A 16 1.858 -7.377 3.331 1.00 0.00 C ATOM 229 C GLY A 16 0.817 -6.832 4.264 1.00 0.00 C ATOM 230 O GLY A 16 0.353 -7.521 5.163 1.00 0.00 O ATOM 0 H GLY A 16 2.732 -6.117 1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.371 -7.814 2.459 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.405 -8.179 3.826 1.00 0.00 H new ATOM 234 N ARG A 17 0.418 -5.616 4.028 1.00 0.00 N ATOM 235 CA ARG A 17 -0.442 -4.942 4.952 1.00 0.00 C ATOM 236 C ARG A 17 -1.768 -4.547 4.315 1.00 0.00 C ATOM 237 O ARG A 17 -1.824 -4.259 3.129 1.00 0.00 O ATOM 238 CB ARG A 17 0.299 -3.745 5.521 1.00 0.00 C ATOM 239 CG ARG A 17 -0.443 -3.016 6.599 1.00 0.00 C ATOM 240 CD ARG A 17 0.353 -1.847 7.091 1.00 0.00 C ATOM 241 NE ARG A 17 1.595 -2.242 7.774 1.00 0.00 N ATOM 242 CZ ARG A 17 2.515 -1.374 8.232 1.00 0.00 C ATOM 243 NH1 ARG A 17 2.377 -0.074 8.001 1.00 0.00 N ATOM 244 NH2 ARG A 17 3.576 -1.810 8.911 1.00 0.00 N ATOM 0 H ARG A 17 0.675 -5.073 3.204 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.699 -5.622 5.764 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.257 -4.081 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.517 -3.049 4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.405 -2.673 6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.652 -3.694 7.426 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.598 -1.201 6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.260 -1.259 7.775 1.00 0.00 H new ATOM 0 HE ARG A 17 1.770 -3.238 7.909 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.572 0.268 7.476 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.076 0.583 8.349 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.694 -2.808 9.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.269 -1.146 9.255 1.00 0.00 H new ATOM 258 N ASP A 18 -2.811 -4.582 5.106 1.00 0.00 N ATOM 259 CA ASP A 18 -4.167 -4.195 4.731 1.00 0.00 C ATOM 260 C ASP A 18 -4.221 -2.692 4.699 1.00 0.00 C ATOM 261 O ASP A 18 -4.190 -2.031 5.751 1.00 0.00 O ATOM 262 CB ASP A 18 -5.101 -4.698 5.803 1.00 0.00 C ATOM 263 CG ASP A 18 -6.556 -4.334 5.639 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.314 -5.125 5.022 1.00 0.00 O ATOM 265 OD2 ASP A 18 -6.987 -3.301 6.196 1.00 0.00 O ATOM 0 H ASP A 18 -2.745 -4.894 6.075 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.448 -4.605 3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.022 -5.784 5.845 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.758 -4.316 6.764 1.00 0.00 H new ATOM 270 N VAL A 19 -4.179 -2.167 3.529 1.00 0.00 N ATOM 271 CA VAL A 19 -4.138 -0.727 3.301 1.00 0.00 C ATOM 272 C VAL A 19 -5.129 -0.379 2.191 1.00 0.00 C ATOM 273 O VAL A 19 -5.469 -1.247 1.390 1.00 0.00 O ATOM 274 CB VAL A 19 -2.687 -0.294 2.901 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.564 1.217 2.731 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.699 -0.785 3.948 1.00 0.00 C ATOM 0 H VAL A 19 -4.171 -2.718 2.671 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.414 -0.194 4.211 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.460 -0.747 1.936 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.541 1.470 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.245 1.552 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.818 1.711 3.669 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.690 -0.482 3.667 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.951 -0.353 4.917 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.747 -1.872 4.012 1.00 0.00 H new ATOM 286 N SER A 20 -5.610 0.853 2.174 1.00 0.00 N ATOM 287 CA SER A 20 -6.575 1.295 1.202 1.00 0.00 C ATOM 288 C SER A 20 -6.061 1.132 -0.226 1.00 0.00 C ATOM 289 O SER A 20 -4.948 1.529 -0.543 1.00 0.00 O ATOM 290 CB SER A 20 -6.956 2.754 1.458 1.00 0.00 C ATOM 291 OG SER A 20 -7.839 3.250 0.462 1.00 0.00 O ATOM 0 H SER A 20 -5.335 1.573 2.842 1.00 0.00 H new ATOM 0 HA SER A 20 -7.458 0.666 1.310 1.00 0.00 H new ATOM 0 HB2 SER A 20 -7.427 2.840 2.437 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.055 3.366 1.483 1.00 0.00 H new ATOM 0 HG SER A 20 -8.062 4.184 0.658 1.00 0.00 H new ATOM 297 N ALA A 21 -6.904 0.564 -1.067 1.00 0.00 N ATOM 298 CA ALA A 21 -6.637 0.366 -2.475 1.00 0.00 C ATOM 299 C ALA A 21 -6.617 1.710 -3.171 1.00 0.00 C ATOM 300 O ALA A 21 -5.891 1.924 -4.147 1.00 0.00 O ATOM 301 CB ALA A 21 -7.729 -0.506 -3.079 1.00 0.00 C ATOM 0 H ALA A 21 -7.819 0.218 -0.779 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.672 -0.125 -2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.529 -0.656 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.746 -1.471 -2.573 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -8.695 -0.016 -2.957 1.00 0.00 H new ATOM 307 N ASN A 22 -7.392 2.624 -2.637 1.00 0.00 N ATOM 308 CA ASN A 22 -7.499 3.977 -3.173 1.00 0.00 C ATOM 309 C ASN A 22 -6.240 4.767 -2.825 1.00 0.00 C ATOM 310 O ASN A 22 -5.852 5.700 -3.526 1.00 0.00 O ATOM 311 CB ASN A 22 -8.736 4.684 -2.581 1.00 0.00 C ATOM 312 CG ASN A 22 -8.948 6.102 -3.110 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.637 6.416 -4.261 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.478 6.965 -2.280 1.00 0.00 N ATOM 0 H ASN A 22 -7.972 2.458 -1.815 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.606 3.923 -4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.622 4.088 -2.799 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.637 4.722 -1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.644 7.926 -2.580 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.725 6.677 -1.333 1.00 0.00 H new ATOM 321 N ARG A 23 -5.587 4.366 -1.757 1.00 0.00 N ATOM 322 CA ARG A 23 -4.412 5.065 -1.277 1.00 0.00 C ATOM 323 C ARG A 23 -3.144 4.250 -1.456 1.00 0.00 C ATOM 324 O ARG A 23 -2.083 4.660 -1.011 1.00 0.00 O ATOM 325 CB ARG A 23 -4.599 5.404 0.188 1.00 0.00 C ATOM 326 CG ARG A 23 -5.719 6.389 0.429 1.00 0.00 C ATOM 327 CD ARG A 23 -5.866 6.691 1.888 1.00 0.00 C ATOM 328 NE ARG A 23 -4.698 7.387 2.442 1.00 0.00 N ATOM 329 CZ ARG A 23 -4.157 7.142 3.640 1.00 0.00 C ATOM 330 NH1 ARG A 23 -4.614 6.146 4.390 1.00 0.00 N ATOM 331 NH2 ARG A 23 -3.155 7.896 4.085 1.00 0.00 N ATOM 0 H ARG A 23 -5.851 3.554 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.299 5.974 -1.868 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.802 4.489 0.744 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.670 5.816 0.581 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.521 7.311 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.654 5.983 0.042 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.755 7.303 2.041 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.022 5.760 2.434 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.266 8.113 1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.381 5.564 4.053 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.198 5.963 5.303 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.799 8.661 3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.743 7.709 4.999 1.00 0.00 H new ATOM 345 N LEU A 24 -3.252 3.130 -2.154 1.00 0.00 N ATOM 346 CA LEU A 24 -2.162 2.159 -2.265 1.00 0.00 C ATOM 347 C LEU A 24 -0.976 2.730 -3.045 1.00 0.00 C ATOM 348 O LEU A 24 0.158 2.474 -2.699 1.00 0.00 O ATOM 349 CB LEU A 24 -2.666 0.863 -2.920 1.00 0.00 C ATOM 350 CG LEU A 24 -2.081 -0.495 -2.422 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.566 -0.594 -2.564 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.505 -0.786 -0.991 1.00 0.00 C ATOM 0 H LEU A 24 -4.096 2.864 -2.661 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.814 1.933 -1.257 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.748 0.825 -2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.473 0.935 -3.990 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.502 -1.257 -3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.229 -1.564 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.291 -0.486 -3.613 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.094 0.197 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.082 -1.739 -0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.145 0.008 -0.336 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.593 -0.836 -0.937 1.00 0.00 H new ATOM 364 N ALA A 25 -1.242 3.502 -4.075 1.00 0.00 N ATOM 365 CA ALA A 25 -0.166 4.105 -4.881 1.00 0.00 C ATOM 366 C ALA A 25 0.698 5.073 -4.049 1.00 0.00 C ATOM 367 O ALA A 25 1.948 4.934 -3.983 1.00 0.00 O ATOM 368 CB ALA A 25 -0.736 4.800 -6.098 1.00 0.00 C ATOM 0 H ALA A 25 -2.185 3.735 -4.386 1.00 0.00 H new ATOM 0 HA ALA A 25 0.485 3.298 -5.217 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.075 5.239 -6.680 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.273 4.077 -6.712 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.421 5.586 -5.781 1.00 0.00 H new ATOM 374 N ALA A 26 0.037 6.010 -3.369 1.00 0.00 N ATOM 375 CA ALA A 26 0.714 6.979 -2.515 1.00 0.00 C ATOM 376 C ALA A 26 1.375 6.241 -1.373 1.00 0.00 C ATOM 377 O ALA A 26 2.514 6.561 -0.943 1.00 0.00 O ATOM 378 CB ALA A 26 -0.282 8.004 -1.982 1.00 0.00 C ATOM 0 H ALA A 26 -0.977 6.116 -3.396 1.00 0.00 H new ATOM 0 HA ALA A 26 1.469 7.513 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.238 8.720 -1.346 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.745 8.529 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.052 7.496 -1.401 1.00 0.00 H new ATOM 384 N HIS A 27 0.680 5.213 -0.920 1.00 0.00 N ATOM 385 CA HIS A 27 1.171 4.337 0.096 1.00 0.00 C ATOM 386 C HIS A 27 2.435 3.663 -0.373 1.00 0.00 C ATOM 387 O HIS A 27 3.345 3.544 0.378 1.00 0.00 O ATOM 388 CB HIS A 27 0.116 3.281 0.506 1.00 0.00 C ATOM 389 CG HIS A 27 0.672 2.169 1.334 1.00 0.00 C ATOM 390 ND1 HIS A 27 0.938 2.259 2.675 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.153 0.993 0.934 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.577 1.178 3.062 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.734 0.387 1.995 1.00 0.00 N ATOM 0 H HIS A 27 -0.251 4.971 -1.260 1.00 0.00 H new ATOM 0 HA HIS A 27 1.388 4.938 0.979 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.681 3.774 1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.335 2.862 -0.394 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.681 3.041 3.277 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.090 0.592 -0.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.916 0.966 4.065 1.00 0.00 H new ATOM 401 N LEU A 28 2.469 3.219 -1.612 1.00 0.00 N ATOM 402 CA LEU A 28 3.627 2.534 -2.142 1.00 0.00 C ATOM 403 C LEU A 28 4.787 3.448 -2.227 1.00 0.00 C ATOM 404 O LEU A 28 5.925 3.026 -2.070 1.00 0.00 O ATOM 405 CB LEU A 28 3.362 1.892 -3.482 1.00 0.00 C ATOM 406 CG LEU A 28 3.599 0.393 -3.535 1.00 0.00 C ATOM 407 CD1 LEU A 28 5.074 0.121 -3.416 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.847 -0.306 -2.412 1.00 0.00 C ATOM 0 H LEU A 28 1.701 3.322 -2.275 1.00 0.00 H new ATOM 0 HA LEU A 28 3.859 1.730 -1.444 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.328 2.091 -3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.995 2.371 -4.229 1.00 0.00 H new ATOM 0 HG LEU A 28 3.231 0.006 -4.485 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.250 -0.954 -3.453 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.601 0.604 -4.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.442 0.516 -2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.028 -1.379 -2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.194 0.073 -1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.779 -0.113 -2.514 1.00 0.00 H new ATOM 420 N GLN A 29 4.514 4.694 -2.462 1.00 0.00 N ATOM 421 CA GLN A 29 5.567 5.666 -2.432 1.00 0.00 C ATOM 422 C GLN A 29 6.138 5.754 -1.016 1.00 0.00 C ATOM 423 O GLN A 29 7.344 5.699 -0.824 1.00 0.00 O ATOM 424 CB GLN A 29 5.089 7.012 -2.946 1.00 0.00 C ATOM 425 CG GLN A 29 4.615 6.966 -4.393 1.00 0.00 C ATOM 426 CD GLN A 29 5.674 6.403 -5.323 1.00 0.00 C ATOM 427 OE1 GLN A 29 6.507 7.134 -5.846 1.00 0.00 O ATOM 428 NE2 GLN A 29 5.637 5.115 -5.556 1.00 0.00 N ATOM 0 H GLN A 29 3.586 5.060 -2.674 1.00 0.00 H new ATOM 0 HA GLN A 29 6.367 5.351 -3.102 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.275 7.367 -2.314 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.899 7.736 -2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.714 6.357 -4.460 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.345 7.971 -4.718 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.930 4.535 -5.104 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.315 4.692 -6.190 1.00 0.00 H new ATOM 437 N ARG A 30 5.263 5.759 -0.032 1.00 0.00 N ATOM 438 CA ARG A 30 5.686 5.809 1.362 1.00 0.00 C ATOM 439 C ARG A 30 6.366 4.462 1.736 1.00 0.00 C ATOM 440 O ARG A 30 7.384 4.425 2.416 1.00 0.00 O ATOM 441 CB ARG A 30 4.453 6.044 2.248 1.00 0.00 C ATOM 442 CG ARG A 30 4.750 6.400 3.699 1.00 0.00 C ATOM 443 CD ARG A 30 5.396 7.774 3.810 1.00 0.00 C ATOM 444 NE ARG A 30 4.540 8.830 3.249 1.00 0.00 N ATOM 445 CZ ARG A 30 4.894 10.112 3.100 1.00 0.00 C ATOM 446 NH1 ARG A 30 6.068 10.541 3.551 1.00 0.00 N ATOM 447 NH2 ARG A 30 4.058 10.967 2.522 1.00 0.00 N ATOM 0 H ARG A 30 4.252 5.729 -0.166 1.00 0.00 H new ATOM 0 HA ARG A 30 6.397 6.621 1.513 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.859 6.845 1.809 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.837 5.145 2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.826 6.383 4.277 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.411 5.649 4.132 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.604 7.994 4.857 1.00 0.00 H new ATOM 0 HD3 ARG A 30 6.353 7.768 3.289 1.00 0.00 H new ATOM 0 HE ARG A 30 3.602 8.564 2.950 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.705 9.892 4.014 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.332 11.519 3.435 1.00 0.00 H new ATOM 0 HH21 ARG A 30 3.148 10.646 2.192 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.326 11.944 2.408 1.00 0.00 H new ATOM 461 N CYS A 31 5.787 3.396 1.232 1.00 0.00 N ATOM 462 CA CYS A 31 6.190 2.014 1.463 1.00 0.00 C ATOM 463 C CYS A 31 7.592 1.740 0.868 1.00 0.00 C ATOM 464 O CYS A 31 8.546 1.476 1.603 1.00 0.00 O ATOM 465 CB CYS A 31 5.116 1.071 0.821 1.00 0.00 C ATOM 466 SG CYS A 31 5.096 -0.724 1.279 1.00 0.00 S ATOM 0 H CYS A 31 4.978 3.466 0.615 1.00 0.00 H new ATOM 0 HA CYS A 31 6.253 1.824 2.534 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.135 1.481 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.232 1.132 -0.261 1.00 0.00 H new ATOM 471 N LEU A 32 7.725 1.886 -0.444 1.00 0.00 N ATOM 472 CA LEU A 32 8.945 1.514 -1.136 1.00 0.00 C ATOM 473 C LEU A 32 9.895 2.658 -1.477 1.00 0.00 C ATOM 474 O LEU A 32 11.102 2.420 -1.566 1.00 0.00 O ATOM 475 CB LEU A 32 8.664 0.650 -2.377 1.00 0.00 C ATOM 476 CG LEU A 32 8.222 -0.805 -2.120 1.00 0.00 C ATOM 477 CD1 LEU A 32 8.195 -1.585 -3.421 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.124 -1.498 -1.103 1.00 0.00 C ATOM 0 H LEU A 32 6.996 2.262 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 32 9.481 0.920 -0.396 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.890 1.142 -2.966 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.566 0.629 -2.989 1.00 0.00 H new ATOM 0 HG LEU A 32 7.216 -0.776 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 32 7.881 -2.610 -3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.493 -1.117 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.191 -1.589 -3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.780 -2.521 -0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 32 10.148 -1.512 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.089 -0.957 -0.157 1.00 0.00 H new ATOM 490 N SER A 33 9.409 3.892 -1.644 1.00 0.00 N ATOM 491 CA SER A 33 10.331 4.967 -2.015 1.00 0.00 C ATOM 492 C SER A 33 11.202 5.334 -0.806 1.00 0.00 C ATOM 493 O SER A 33 12.319 5.859 -0.952 1.00 0.00 O ATOM 494 CB SER A 33 9.597 6.195 -2.620 1.00 0.00 C ATOM 495 OG SER A 33 10.508 7.155 -3.138 1.00 0.00 O ATOM 0 H SER A 33 8.432 4.163 -1.535 1.00 0.00 H new ATOM 0 HA SER A 33 10.983 4.607 -2.810 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.929 5.863 -3.415 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.976 6.660 -1.854 1.00 0.00 H new ATOM 0 HG SER A 33 10.009 7.911 -3.511 1.00 0.00 H new ATOM 501 N ARG A 34 10.697 5.044 0.388 1.00 0.00 N ATOM 502 CA ARG A 34 11.489 5.192 1.588 1.00 0.00 C ATOM 503 C ARG A 34 12.337 3.950 1.749 1.00 0.00 C ATOM 504 O ARG A 34 13.559 4.022 1.929 1.00 0.00 O ATOM 505 CB ARG A 34 10.619 5.384 2.819 1.00 0.00 C ATOM 506 CG ARG A 34 9.803 6.654 2.811 1.00 0.00 C ATOM 507 CD ARG A 34 9.087 6.845 4.127 1.00 0.00 C ATOM 508 NE ARG A 34 10.030 6.984 5.247 1.00 0.00 N ATOM 509 CZ ARG A 34 9.725 6.808 6.541 1.00 0.00 C ATOM 510 NH1 ARG A 34 8.514 6.359 6.894 1.00 0.00 N ATOM 511 NH2 ARG A 34 10.647 7.027 7.475 1.00 0.00 N ATOM 0 H ARG A 34 9.747 4.707 0.543 1.00 0.00 H new ATOM 0 HA ARG A 34 12.113 6.081 1.492 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.944 4.533 2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.256 5.381 3.704 1.00 0.00 H new ATOM 0 HG2 ARG A 34 10.454 7.507 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.076 6.619 1.999 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.455 7.732 4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.429 5.995 4.309 1.00 0.00 H new ATOM 0 HE ARG A 34 10.993 7.234 5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.819 6.149 6.177 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.286 6.227 7.879 1.00 0.00 H new ATOM 0 HH21 ARG A 34 11.584 7.328 7.206 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.417 6.894 8.460 1.00 0.00 H new ATOM 525 N GLY A 35 11.693 2.809 1.668 1.00 0.00 N ATOM 526 CA GLY A 35 12.397 1.572 1.729 1.00 0.00 C ATOM 527 C GLY A 35 11.789 0.614 2.701 1.00 0.00 C ATOM 528 O GLY A 35 11.222 1.020 3.727 1.00 0.00 O ATOM 0 H GLY A 35 10.682 2.723 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.413 1.118 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.433 1.761 2.010 1.00 0.00 H new ATOM 532 N ALA A 36 11.905 -0.633 2.390 1.00 0.00 N ATOM 533 CA ALA A 36 11.407 -1.702 3.200 1.00 0.00 C ATOM 534 C ALA A 36 12.495 -2.748 3.275 1.00 0.00 C ATOM 535 O ALA A 36 13.465 -2.679 2.517 1.00 0.00 O ATOM 536 CB ALA A 36 10.148 -2.283 2.565 1.00 0.00 C ATOM 0 H ALA A 36 12.364 -0.951 1.536 1.00 0.00 H new ATOM 0 HA ALA A 36 11.147 -1.353 4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 36 9.771 -3.097 3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 36 9.388 -1.505 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.384 -2.662 1.571 1.00 0.00 H new ATOM 542 N ARG A 37 12.379 -3.682 4.175 1.00 0.00 N ATOM 543 CA ARG A 37 13.388 -4.723 4.276 1.00 0.00 C ATOM 544 C ARG A 37 12.766 -6.100 4.193 1.00 0.00 C ATOM 545 O ARG A 37 13.467 -7.117 4.218 1.00 0.00 O ATOM 546 CB ARG A 37 14.297 -4.587 5.530 1.00 0.00 C ATOM 547 CG ARG A 37 13.638 -4.783 6.897 1.00 0.00 C ATOM 548 CD ARG A 37 12.679 -3.671 7.269 1.00 0.00 C ATOM 549 NE ARG A 37 13.326 -2.351 7.282 1.00 0.00 N ATOM 550 CZ ARG A 37 13.030 -1.375 8.141 1.00 0.00 C ATOM 551 NH1 ARG A 37 12.179 -1.596 9.131 1.00 0.00 N ATOM 552 NH2 ARG A 37 13.610 -0.189 8.024 1.00 0.00 N ATOM 0 H ARG A 37 11.613 -3.754 4.844 1.00 0.00 H new ATOM 0 HA ARG A 37 14.044 -4.589 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 37 15.108 -5.310 5.439 1.00 0.00 H new ATOM 0 HB3 ARG A 37 14.750 -3.596 5.513 1.00 0.00 H new ATOM 0 HG2 ARG A 37 13.101 -5.732 6.900 1.00 0.00 H new ATOM 0 HG3 ARG A 37 14.414 -4.853 7.659 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.850 -3.659 6.562 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.256 -3.874 8.253 1.00 0.00 H new ATOM 0 HE ARG A 37 14.050 -2.169 6.587 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.748 -2.514 9.238 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.954 -0.848 9.787 1.00 0.00 H new ATOM 0 HH21 ARG A 37 14.283 -0.022 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.383 0.557 8.682 1.00 0.00 H new ATOM 566 N ARG A 38 11.471 -6.136 4.086 1.00 0.00 N ATOM 567 CA ARG A 38 10.764 -7.374 3.973 1.00 0.00 C ATOM 568 C ARG A 38 10.367 -7.546 2.518 1.00 0.00 C ATOM 569 O ARG A 38 9.276 -7.109 2.147 1.00 0.00 O ATOM 570 CB ARG A 38 9.515 -7.345 4.859 1.00 0.00 C ATOM 571 CG ARG A 38 8.794 -8.679 4.972 1.00 0.00 C ATOM 572 CD ARG A 38 7.318 -8.545 4.644 1.00 0.00 C ATOM 573 NE ARG A 38 7.112 -8.173 3.237 1.00 0.00 N ATOM 574 CZ ARG A 38 6.007 -8.412 2.536 1.00 0.00 C ATOM 575 NH1 ARG A 38 4.943 -8.948 3.128 1.00 0.00 N ATOM 576 NH2 ARG A 38 5.963 -8.094 1.244 1.00 0.00 N ATOM 577 OXT ARG A 38 11.162 -8.065 1.724 1.00 0.00 O ATOM 0 H ARG A 38 10.876 -5.307 4.075 1.00 0.00 H new ATOM 0 HA ARG A 38 11.391 -8.204 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.800 -7.014 5.858 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.821 -6.603 4.464 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.254 -9.400 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.909 -9.071 5.983 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.811 -9.488 4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.867 -7.792 5.291 1.00 0.00 H new ATOM 0 HE ARG A 38 7.876 -7.694 2.761 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.973 -9.177 4.122 1.00 0.00 H new ATOM 0 HH12 ARG A 38 4.097 -9.130 2.588 1.00 0.00 H new ATOM 0 HH21 ARG A 38 6.775 -7.669 0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.118 -8.275 0.703 1.00 0.00 H new TER 591 ARG A 38 HETATM 592 ZN ZN A 101 2.870 -1.342 1.854 1.00 0.00 ZN