USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 330 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00788) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 176:sc= -0.582 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.21 K(o=-1.2,f=-5.5!) USER MOD Single : A 27 HIS : no HD1:sc= -0.608 X(o=-0.61,f=-0.14) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.75 F(o=-2.3!,f=-1.7) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -117:sc= -0.0232 (180deg=-0.359) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 9:sc= 1.14 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.352 9.298 -4.734 1.00 0.00 N ATOM 2 CA GLY A 1 -29.222 9.485 -5.624 1.00 0.00 C ATOM 3 C GLY A 1 -28.120 10.314 -4.994 1.00 0.00 C ATOM 4 O GLY A 1 -28.327 11.479 -4.654 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.078 8.725 -5.210 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.037 8.810 -3.871 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.752 10.224 -4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -28.823 8.512 -5.909 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.560 9.971 -6.539 1.00 0.00 H new ATOM 8 N SER A 2 -26.945 9.713 -4.838 1.00 0.00 N ATOM 9 CA SER A 2 -25.807 10.402 -4.240 1.00 0.00 C ATOM 10 C SER A 2 -24.599 10.366 -5.171 1.00 0.00 C ATOM 11 O SER A 2 -24.183 9.300 -5.625 1.00 0.00 O ATOM 12 CB SER A 2 -25.448 9.767 -2.895 1.00 0.00 C ATOM 13 OG SER A 2 -26.433 10.052 -1.917 1.00 0.00 O ATOM 0 H SER A 2 -26.756 8.750 -5.117 1.00 0.00 H new ATOM 0 HA SER A 2 -26.088 11.443 -4.079 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.350 8.688 -3.013 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.480 10.140 -2.560 1.00 0.00 H new ATOM 0 HG SER A 2 -26.181 9.634 -1.067 1.00 0.00 H new ATOM 19 N SER A 3 -24.041 11.539 -5.452 1.00 0.00 N ATOM 20 CA SER A 3 -22.883 11.643 -6.332 1.00 0.00 C ATOM 21 C SER A 3 -21.806 12.528 -5.710 1.00 0.00 C ATOM 22 O SER A 3 -21.879 13.754 -5.778 1.00 0.00 O ATOM 23 CB SER A 3 -23.299 12.206 -7.692 1.00 0.00 C ATOM 24 OG SER A 3 -22.424 11.766 -8.716 1.00 0.00 O ATOM 0 H SER A 3 -24.372 12.431 -5.083 1.00 0.00 H new ATOM 0 HA SER A 3 -22.472 10.643 -6.471 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.318 11.895 -7.922 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.300 13.295 -7.653 1.00 0.00 H new ATOM 0 HG SER A 3 -22.713 12.138 -9.575 1.00 0.00 H new ATOM 30 N GLY A 4 -20.806 11.895 -5.104 1.00 0.00 N ATOM 31 CA GLY A 4 -19.728 12.638 -4.479 1.00 0.00 C ATOM 32 C GLY A 4 -18.360 12.132 -4.890 1.00 0.00 C ATOM 33 O GLY A 4 -17.611 11.607 -4.066 1.00 0.00 O ATOM 0 H GLY A 4 -20.724 10.881 -5.035 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.817 13.692 -4.743 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.826 12.572 -3.395 1.00 0.00 H new ATOM 37 N SER A 5 -18.033 12.288 -6.169 1.00 0.00 N ATOM 38 CA SER A 5 -16.747 11.837 -6.690 1.00 0.00 C ATOM 39 C SER A 5 -15.609 12.259 -5.765 1.00 0.00 C ATOM 40 O SER A 5 -15.292 13.443 -5.653 1.00 0.00 O ATOM 41 CB SER A 5 -16.515 12.401 -8.093 1.00 0.00 C ATOM 42 OG SER A 5 -15.178 12.191 -8.512 1.00 0.00 O ATOM 0 H SER A 5 -18.640 12.723 -6.863 1.00 0.00 H new ATOM 0 HA SER A 5 -16.765 10.748 -6.743 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.199 11.926 -8.797 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.739 13.468 -8.101 1.00 0.00 H new ATOM 0 HG SER A 5 -15.056 12.559 -9.412 1.00 0.00 H new ATOM 48 N SER A 6 -14.998 11.280 -5.105 1.00 0.00 N ATOM 49 CA SER A 6 -13.897 11.549 -4.187 1.00 0.00 C ATOM 50 C SER A 6 -12.732 10.597 -4.443 1.00 0.00 C ATOM 51 O SER A 6 -12.894 9.378 -4.412 1.00 0.00 O ATOM 52 CB SER A 6 -14.370 11.417 -2.738 1.00 0.00 C ATOM 53 OG SER A 6 -13.388 11.896 -1.836 1.00 0.00 O ATOM 0 H SER A 6 -15.246 10.294 -5.189 1.00 0.00 H new ATOM 0 HA SER A 6 -13.554 12.569 -4.358 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.296 11.975 -2.602 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.592 10.373 -2.518 1.00 0.00 H new ATOM 0 HG SER A 6 -13.715 11.802 -0.917 1.00 0.00 H new ATOM 59 N GLY A 7 -11.557 11.165 -4.696 1.00 0.00 N ATOM 60 CA GLY A 7 -10.381 10.354 -4.954 1.00 0.00 C ATOM 61 C GLY A 7 -9.283 10.584 -3.934 1.00 0.00 C ATOM 62 O GLY A 7 -9.557 10.912 -2.780 1.00 0.00 O ATOM 0 H GLY A 7 -11.398 12.172 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.662 9.301 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.000 10.578 -5.950 1.00 0.00 H new ATOM 66 N SER A 8 -8.036 10.411 -4.361 1.00 0.00 N ATOM 67 CA SER A 8 -6.893 10.597 -3.475 1.00 0.00 C ATOM 68 C SER A 8 -6.824 12.035 -2.972 1.00 0.00 C ATOM 69 O SER A 8 -7.209 12.970 -3.674 1.00 0.00 O ATOM 70 CB SER A 8 -5.595 10.235 -4.201 1.00 0.00 C ATOM 71 OG SER A 8 -4.575 9.890 -3.280 1.00 0.00 O ATOM 0 H SER A 8 -7.792 10.143 -5.314 1.00 0.00 H new ATOM 0 HA SER A 8 -7.018 9.937 -2.617 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.774 9.401 -4.879 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.269 11.077 -4.811 1.00 0.00 H new ATOM 0 HG SER A 8 -3.757 9.661 -3.769 1.00 0.00 H new ATOM 77 N GLY A 9 -6.329 12.205 -1.749 1.00 0.00 N ATOM 78 CA GLY A 9 -6.218 13.532 -1.171 1.00 0.00 C ATOM 79 C GLY A 9 -4.778 13.980 -1.022 1.00 0.00 C ATOM 80 O GLY A 9 -3.960 13.777 -1.919 1.00 0.00 O ATOM 0 H GLY A 9 -6.003 11.448 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.754 14.244 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.701 13.541 -0.194 1.00 0.00 H new ATOM 84 N LYS A 10 -4.466 14.594 0.115 1.00 0.00 N ATOM 85 CA LYS A 10 -3.115 15.073 0.380 1.00 0.00 C ATOM 86 C LYS A 10 -2.333 14.064 1.214 1.00 0.00 C ATOM 87 O LYS A 10 -1.606 14.435 2.136 1.00 0.00 O ATOM 88 CB LYS A 10 -3.163 16.421 1.104 1.00 0.00 C ATOM 89 CG LYS A 10 -1.911 17.259 0.913 1.00 0.00 C ATOM 90 CD LYS A 10 -2.120 18.689 1.384 1.00 0.00 C ATOM 91 CE LYS A 10 -0.949 19.579 0.997 1.00 0.00 C ATOM 92 NZ LYS A 10 0.306 19.177 1.690 1.00 0.00 N ATOM 0 H LYS A 10 -5.131 14.771 0.868 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.607 15.198 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.025 16.985 0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.314 16.247 2.169 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.084 16.811 1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.629 17.259 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.038 19.085 0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.246 18.702 2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.799 19.533 -0.082 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.184 20.615 1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.068 19.838 1.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.156 19.196 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.572 18.215 1.397 1.00 0.00 H new ATOM 106 N LYS A 11 -2.487 12.786 0.885 1.00 0.00 N ATOM 107 CA LYS A 11 -1.793 11.722 1.601 1.00 0.00 C ATOM 108 C LYS A 11 -0.945 10.887 0.648 1.00 0.00 C ATOM 109 O LYS A 11 -1.211 10.808 -0.552 1.00 0.00 O ATOM 110 CB LYS A 11 -2.801 10.824 2.323 1.00 0.00 C ATOM 111 CG LYS A 11 -3.454 11.486 3.524 1.00 0.00 C ATOM 112 CD LYS A 11 -4.570 12.428 3.103 1.00 0.00 C ATOM 113 CE LYS A 11 -5.343 12.948 4.305 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.203 14.111 3.951 1.00 0.00 N ATOM 0 H LYS A 11 -3.087 12.462 0.126 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.134 12.183 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.576 10.523 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.296 9.915 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.854 10.721 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.703 12.039 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.150 13.267 2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.251 11.909 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.963 12.149 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.643 13.239 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.713 14.436 4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.610 14.883 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.888 13.827 3.222 1.00 0.00 H new ATOM 128 N PRO A 12 0.101 10.247 1.191 1.00 0.00 N ATOM 129 CA PRO A 12 1.009 9.405 0.406 1.00 0.00 C ATOM 130 C PRO A 12 0.341 8.118 -0.067 1.00 0.00 C ATOM 131 O PRO A 12 -0.261 8.077 -1.140 1.00 0.00 O ATOM 132 CB PRO A 12 2.140 9.091 1.387 1.00 0.00 C ATOM 133 CG PRO A 12 1.518 9.215 2.735 1.00 0.00 C ATOM 134 CD PRO A 12 0.479 10.295 2.613 1.00 0.00 C ATOM 0 HA PRO A 12 1.343 9.904 -0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.538 8.089 1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.971 9.787 1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.067 8.272 3.045 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.264 9.474 3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.376 10.105 3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.879 11.270 2.890 1.00 0.00 H new ATOM 142 N TYR A 13 0.453 7.068 0.740 1.00 0.00 N ATOM 143 CA TYR A 13 -0.139 5.779 0.403 1.00 0.00 C ATOM 144 C TYR A 13 -1.311 5.459 1.325 1.00 0.00 C ATOM 145 O TYR A 13 -1.629 6.229 2.230 1.00 0.00 O ATOM 146 CB TYR A 13 0.914 4.672 0.494 1.00 0.00 C ATOM 147 CG TYR A 13 2.030 4.813 -0.516 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.147 5.593 -0.243 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.968 4.165 -1.744 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.169 5.725 -1.163 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.986 4.290 -2.670 1.00 0.00 C ATOM 152 CZ TYR A 13 4.083 5.071 -2.375 1.00 0.00 C ATOM 153 OH TYR A 13 5.100 5.199 -3.294 1.00 0.00 O ATOM 0 H TYR A 13 0.948 7.085 1.632 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.511 5.835 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.341 4.670 1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.427 3.707 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.217 6.105 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.109 3.553 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.030 6.336 -0.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.923 3.779 -3.619 1.00 0.00 H new ATOM 0 HH TYR A 13 4.917 4.625 -4.067 1.00 0.00 H new ATOM 163 N GLU A 14 -1.948 4.317 1.087 1.00 0.00 N ATOM 164 CA GLU A 14 -3.085 3.894 1.897 1.00 0.00 C ATOM 165 C GLU A 14 -3.217 2.374 1.898 1.00 0.00 C ATOM 166 O GLU A 14 -3.516 1.764 0.871 1.00 0.00 O ATOM 167 CB GLU A 14 -4.375 4.528 1.373 1.00 0.00 C ATOM 168 CG GLU A 14 -5.625 4.044 2.088 1.00 0.00 C ATOM 169 CD GLU A 14 -6.723 5.090 2.116 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.931 5.759 1.082 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.375 5.239 3.171 1.00 0.00 O ATOM 0 H GLU A 14 -1.697 3.669 0.341 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.914 4.227 2.921 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.305 5.611 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.469 4.313 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.996 3.146 1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.369 3.764 3.110 1.00 0.00 H new ATOM 178 N CYS A 15 -2.991 1.768 3.059 1.00 0.00 N ATOM 179 CA CYS A 15 -3.082 0.319 3.196 1.00 0.00 C ATOM 180 C CYS A 15 -4.448 -0.185 2.738 1.00 0.00 C ATOM 181 O CYS A 15 -5.331 0.602 2.397 1.00 0.00 O ATOM 182 CB CYS A 15 -2.836 -0.093 4.649 1.00 0.00 C ATOM 183 SG CYS A 15 -2.098 -1.748 4.838 1.00 0.00 S ATOM 0 H CYS A 15 -2.743 2.258 3.919 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.317 -0.130 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.180 0.641 5.118 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.783 -0.065 5.189 1.00 0.00 H new ATOM 188 N LYS A 16 -4.613 -1.504 2.732 1.00 0.00 N ATOM 189 CA LYS A 16 -5.870 -2.115 2.317 1.00 0.00 C ATOM 190 C LYS A 16 -6.637 -2.653 3.521 1.00 0.00 C ATOM 191 O LYS A 16 -7.867 -2.654 3.534 1.00 0.00 O ATOM 192 CB LYS A 16 -5.607 -3.246 1.320 1.00 0.00 C ATOM 193 CG LYS A 16 -5.488 -2.774 -0.118 1.00 0.00 C ATOM 194 CD LYS A 16 -5.523 -3.939 -1.093 1.00 0.00 C ATOM 195 CE LYS A 16 -4.127 -4.480 -1.364 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.148 -5.602 -2.343 1.00 0.00 N ATOM 0 H LYS A 16 -3.892 -2.170 3.010 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.476 -1.348 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.688 -3.761 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.415 -3.975 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.302 -2.085 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.557 -2.221 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.151 -4.734 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.978 -3.618 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.494 -3.678 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.682 -4.822 -0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.178 -5.943 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.731 -6.378 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.549 -5.270 -3.243 1.00 0.00 H new ATOM 210 N GLU A 17 -5.901 -3.108 4.531 1.00 0.00 N ATOM 211 CA GLU A 17 -6.514 -3.647 5.739 1.00 0.00 C ATOM 212 C GLU A 17 -6.716 -2.552 6.782 1.00 0.00 C ATOM 213 O GLU A 17 -7.835 -2.091 7.007 1.00 0.00 O ATOM 214 CB GLU A 17 -5.648 -4.767 6.320 1.00 0.00 C ATOM 215 CG GLU A 17 -6.052 -5.182 7.725 1.00 0.00 C ATOM 216 CD GLU A 17 -7.272 -6.083 7.738 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.358 -6.976 6.869 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.139 -5.896 8.616 1.00 0.00 O ATOM 0 H GLU A 17 -4.881 -3.114 4.536 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.489 -4.053 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.703 -5.635 5.664 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.608 -4.442 6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.218 -5.698 8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.256 -4.291 8.319 1.00 0.00 H new ATOM 225 N CYS A 18 -5.624 -2.139 7.418 1.00 0.00 N ATOM 226 CA CYS A 18 -5.679 -1.100 8.438 1.00 0.00 C ATOM 227 C CYS A 18 -5.878 0.274 7.804 1.00 0.00 C ATOM 228 O CYS A 18 -6.101 1.264 8.501 1.00 0.00 O ATOM 229 CB CYS A 18 -4.397 -1.107 9.273 1.00 0.00 C ATOM 230 SG CYS A 18 -2.950 -0.403 8.420 1.00 0.00 S ATOM 0 H CYS A 18 -4.690 -2.509 7.244 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.529 -1.308 9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.572 -0.547 10.192 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.171 -2.133 9.563 1.00 0.00 H new ATOM 235 N ARG A 19 -5.796 0.326 6.479 1.00 0.00 N ATOM 236 CA ARG A 19 -5.966 1.577 5.751 1.00 0.00 C ATOM 237 C ARG A 19 -5.108 2.682 6.361 1.00 0.00 C ATOM 238 O ARG A 19 -5.589 3.786 6.618 1.00 0.00 O ATOM 239 CB ARG A 19 -7.437 1.998 5.754 1.00 0.00 C ATOM 240 CG ARG A 19 -8.238 1.422 4.598 1.00 0.00 C ATOM 241 CD ARG A 19 -8.794 0.048 4.935 1.00 0.00 C ATOM 242 NE ARG A 19 -9.776 0.105 6.014 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.992 0.621 5.874 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.373 1.122 4.708 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.830 0.636 6.903 1.00 0.00 N ATOM 0 H ARG A 19 -5.613 -0.484 5.887 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.643 1.416 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.894 1.685 6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.495 3.086 5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.058 2.096 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.604 1.352 3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.256 -0.384 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.977 -0.613 5.223 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.514 -0.272 6.925 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.732 1.112 3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.307 1.517 4.604 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.540 0.251 7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.764 1.032 6.795 1.00 0.00 H new ATOM 259 N LYS A 20 -3.836 2.377 6.591 1.00 0.00 N ATOM 260 CA LYS A 20 -2.910 3.343 7.170 1.00 0.00 C ATOM 261 C LYS A 20 -2.030 3.967 6.092 1.00 0.00 C ATOM 262 O LYS A 20 -1.763 3.351 5.060 1.00 0.00 O ATOM 263 CB LYS A 20 -2.035 2.669 8.231 1.00 0.00 C ATOM 264 CG LYS A 20 -1.179 3.643 9.021 1.00 0.00 C ATOM 265 CD LYS A 20 -0.490 2.959 10.190 1.00 0.00 C ATOM 266 CE LYS A 20 0.198 3.966 11.099 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.751 4.573 12.073 1.00 0.00 N ATOM 0 H LYS A 20 -3.422 1.468 6.385 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.495 4.134 7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.674 2.118 8.921 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.387 1.940 7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.430 4.086 8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.801 4.458 9.391 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.222 2.391 10.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.244 2.246 9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.007 3.474 11.639 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.650 4.752 10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.244 5.253 12.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.510 5.064 11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.163 3.826 12.668 1.00 0.00 H new ATOM 281 N THR A 21 -1.580 5.194 6.339 1.00 0.00 N ATOM 282 CA THR A 21 -0.729 5.901 5.390 1.00 0.00 C ATOM 283 C THR A 21 0.745 5.721 5.732 1.00 0.00 C ATOM 284 O THR A 21 1.091 5.337 6.850 1.00 0.00 O ATOM 285 CB THR A 21 -1.057 7.406 5.355 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.801 7.992 6.635 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.510 7.634 4.968 1.00 0.00 C ATOM 0 H THR A 21 -1.791 5.718 7.188 1.00 0.00 H new ATOM 0 HA THR A 21 -0.925 5.471 4.408 1.00 0.00 H new ATOM 0 HB THR A 21 -0.420 7.877 4.606 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.010 8.949 6.604 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.718 8.704 4.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.694 7.212 3.980 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.161 7.150 5.696 1.00 0.00 H new ATOM 295 N PHE A 22 1.611 6.002 4.764 1.00 0.00 N ATOM 296 CA PHE A 22 3.050 5.871 4.964 1.00 0.00 C ATOM 297 C PHE A 22 3.804 6.967 4.217 1.00 0.00 C ATOM 298 O PHE A 22 3.778 7.025 2.987 1.00 0.00 O ATOM 299 CB PHE A 22 3.528 4.495 4.494 1.00 0.00 C ATOM 300 CG PHE A 22 2.927 3.356 5.266 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.572 3.080 5.178 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.717 2.560 6.080 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.016 2.032 5.887 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.166 1.511 6.791 1.00 0.00 C ATOM 305 CZ PHE A 22 1.814 1.247 6.695 1.00 0.00 C ATOM 0 H PHE A 22 1.342 6.322 3.834 1.00 0.00 H new ATOM 0 HA PHE A 22 3.255 5.975 6.029 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.285 4.376 3.438 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.614 4.448 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.943 3.691 4.548 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.775 2.762 6.160 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.042 1.827 5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.793 0.898 7.422 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.382 0.428 7.251 1.00 0.00 H new ATOM 315 N ILE A 23 4.475 7.832 4.969 1.00 0.00 N ATOM 316 CA ILE A 23 5.238 8.926 4.379 1.00 0.00 C ATOM 317 C ILE A 23 6.011 8.457 3.151 1.00 0.00 C ATOM 318 O ILE A 23 5.961 9.089 2.096 1.00 0.00 O ATOM 319 CB ILE A 23 6.225 9.534 5.392 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.471 10.094 6.599 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.059 10.622 4.731 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.345 10.301 7.816 1.00 0.00 C ATOM 0 H ILE A 23 4.506 7.797 5.988 1.00 0.00 H new ATOM 0 HA ILE A 23 4.518 9.689 4.083 1.00 0.00 H new ATOM 0 HB ILE A 23 6.896 8.748 5.739 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.016 11.045 6.323 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.659 9.414 6.857 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.752 11.042 5.460 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.621 10.195 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.402 11.408 4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.743 10.700 8.633 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.780 9.348 8.118 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.142 11.004 7.576 1.00 0.00 H new ATOM 334 N GLN A 24 6.723 7.344 3.296 1.00 0.00 N ATOM 335 CA GLN A 24 7.506 6.790 2.198 1.00 0.00 C ATOM 336 C GLN A 24 6.912 5.469 1.718 1.00 0.00 C ATOM 337 O GLN A 24 5.927 4.983 2.274 1.00 0.00 O ATOM 338 CB GLN A 24 8.958 6.582 2.633 1.00 0.00 C ATOM 339 CG GLN A 24 9.836 7.805 2.424 1.00 0.00 C ATOM 340 CD GLN A 24 10.107 8.086 0.959 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.222 7.945 0.114 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.334 8.485 0.649 1.00 0.00 N ATOM 0 H GLN A 24 6.774 6.809 4.163 1.00 0.00 H new ATOM 0 HA GLN A 24 7.480 7.501 1.372 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.977 6.307 3.688 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.379 5.744 2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.355 8.674 2.874 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.783 7.660 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.037 8.589 1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.574 8.688 -0.321 1.00 0.00 H new ATOM 351 N ILE A 25 7.517 4.895 0.684 1.00 0.00 N ATOM 352 CA ILE A 25 7.049 3.631 0.131 1.00 0.00 C ATOM 353 C ILE A 25 7.749 2.448 0.792 1.00 0.00 C ATOM 354 O ILE A 25 7.223 1.336 0.816 1.00 0.00 O ATOM 355 CB ILE A 25 7.277 3.563 -1.391 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.643 2.295 -1.967 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.765 3.608 -1.705 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.131 2.328 -1.980 1.00 0.00 C ATOM 0 H ILE A 25 8.333 5.286 0.212 1.00 0.00 H new ATOM 0 HA ILE A 25 5.979 3.576 0.333 1.00 0.00 H new ATOM 0 HB ILE A 25 6.801 4.427 -1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.004 2.148 -2.985 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.975 1.436 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.911 3.559 -2.784 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.190 4.536 -1.323 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.262 2.761 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.750 1.397 -2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.761 2.443 -0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.791 3.167 -2.587 1.00 0.00 H new ATOM 370 N GLY A 26 8.939 2.697 1.330 1.00 0.00 N ATOM 371 CA GLY A 26 9.692 1.644 1.986 1.00 0.00 C ATOM 372 C GLY A 26 9.004 1.133 3.237 1.00 0.00 C ATOM 373 O GLY A 26 8.860 -0.075 3.425 1.00 0.00 O ATOM 0 H GLY A 26 9.395 3.609 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.836 0.817 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.682 2.018 2.246 1.00 0.00 H new ATOM 377 N HIS A 27 8.580 2.055 4.095 1.00 0.00 N ATOM 378 CA HIS A 27 7.905 1.691 5.336 1.00 0.00 C ATOM 379 C HIS A 27 6.645 0.879 5.051 1.00 0.00 C ATOM 380 O HIS A 27 6.290 -0.023 5.810 1.00 0.00 O ATOM 381 CB HIS A 27 7.548 2.945 6.134 1.00 0.00 C ATOM 382 CG HIS A 27 8.740 3.756 6.540 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.704 4.694 7.550 1.00 0.00 N ATOM 384 CD2 HIS A 27 10.008 3.765 6.066 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.897 5.245 7.679 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.707 4.699 6.791 1.00 0.00 N ATOM 0 H HIS A 27 8.692 3.059 3.954 1.00 0.00 H new ATOM 0 HA HIS A 27 8.586 1.077 5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.881 3.568 5.538 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.996 2.652 7.027 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.397 3.152 5.267 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.165 6.012 8.390 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.692 4.933 6.664 1.00 0.00 H new ATOM 394 N LEU A 28 5.972 1.207 3.953 1.00 0.00 N ATOM 395 CA LEU A 28 4.751 0.508 3.568 1.00 0.00 C ATOM 396 C LEU A 28 5.073 -0.826 2.903 1.00 0.00 C ATOM 397 O LEU A 28 4.423 -1.836 3.169 1.00 0.00 O ATOM 398 CB LEU A 28 3.921 1.376 2.620 1.00 0.00 C ATOM 399 CG LEU A 28 2.966 0.629 1.688 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.808 0.036 2.475 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.453 1.556 0.596 1.00 0.00 C ATOM 0 H LEU A 28 6.251 1.952 3.314 1.00 0.00 H new ATOM 0 HA LEU A 28 4.174 0.312 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.339 2.077 3.218 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.604 1.967 2.010 1.00 0.00 H new ATOM 0 HG LEU A 28 3.513 -0.187 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.139 -0.492 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.193 -0.661 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.261 0.835 2.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.775 1.008 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.922 2.393 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.294 1.932 0.013 1.00 0.00 H new ATOM 413 N ASN A 29 6.082 -0.822 2.038 1.00 0.00 N ATOM 414 CA ASN A 29 6.492 -2.033 1.337 1.00 0.00 C ATOM 415 C ASN A 29 6.586 -3.214 2.299 1.00 0.00 C ATOM 416 O ASN A 29 6.178 -4.328 1.971 1.00 0.00 O ATOM 417 CB ASN A 29 7.839 -1.816 0.645 1.00 0.00 C ATOM 418 CG ASN A 29 7.686 -1.278 -0.764 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.468 -0.258 -1.097 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.873 -1.774 -1.545 1.00 0.00 N flip ATOM 0 H ASN A 29 6.630 0.006 1.806 1.00 0.00 H new ATOM 0 HA ASN A 29 5.737 -2.260 0.584 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.438 -1.121 1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.384 -2.759 0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.292 -2.557 -1.247 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.781 -1.401 -2.490 1.00 0.00 H new ATOM 427 N GLN A 30 7.126 -2.961 3.486 1.00 0.00 N ATOM 428 CA GLN A 30 7.274 -4.003 4.495 1.00 0.00 C ATOM 429 C GLN A 30 5.952 -4.259 5.211 1.00 0.00 C ATOM 430 O GLN A 30 5.553 -5.408 5.407 1.00 0.00 O ATOM 431 CB GLN A 30 8.349 -3.611 5.510 1.00 0.00 C ATOM 432 CG GLN A 30 8.976 -4.799 6.223 1.00 0.00 C ATOM 433 CD GLN A 30 10.173 -5.359 5.480 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.290 -4.859 5.613 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.945 -6.404 4.693 1.00 0.00 N ATOM 0 H GLN A 30 7.468 -2.044 3.773 1.00 0.00 H new ATOM 0 HA GLN A 30 7.577 -4.921 3.991 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.132 -3.050 4.999 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.910 -2.943 6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.283 -4.496 7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.228 -5.583 6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.003 -6.786 4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.712 -6.825 4.169 1.00 0.00 H new ATOM 444 N HIS A 31 5.276 -3.182 5.599 1.00 0.00 N ATOM 445 CA HIS A 31 3.998 -3.291 6.293 1.00 0.00 C ATOM 446 C HIS A 31 3.000 -4.102 5.471 1.00 0.00 C ATOM 447 O HIS A 31 2.555 -5.169 5.892 1.00 0.00 O ATOM 448 CB HIS A 31 3.429 -1.901 6.579 1.00 0.00 C ATOM 449 CG HIS A 31 2.074 -1.927 7.215 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.882 -1.872 8.580 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.839 -2.002 6.666 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.588 -1.913 8.842 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.067 -1.992 7.698 1.00 0.00 N ATOM 0 H HIS A 31 5.592 -2.225 5.445 1.00 0.00 H new ATOM 0 HA HIS A 31 4.169 -3.808 7.237 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.117 -1.363 7.231 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.372 -1.342 5.645 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.623 -1.809 9.278 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.609 -2.059 5.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.141 -1.886 9.825 1.00 0.00 H new ATOM 461 N LYS A 32 2.653 -3.588 4.295 1.00 0.00 N ATOM 462 CA LYS A 32 1.709 -4.264 3.413 1.00 0.00 C ATOM 463 C LYS A 32 1.896 -5.777 3.473 1.00 0.00 C ATOM 464 O LYS A 32 0.923 -6.531 3.504 1.00 0.00 O ATOM 465 CB LYS A 32 1.885 -3.774 1.974 1.00 0.00 C ATOM 466 CG LYS A 32 3.188 -4.220 1.334 1.00 0.00 C ATOM 467 CD LYS A 32 3.312 -3.712 -0.092 1.00 0.00 C ATOM 468 CE LYS A 32 4.544 -4.279 -0.781 1.00 0.00 C ATOM 469 NZ LYS A 32 4.436 -5.750 -0.986 1.00 0.00 N ATOM 0 H LYS A 32 3.012 -2.705 3.931 1.00 0.00 H new ATOM 0 HA LYS A 32 0.700 -4.027 3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.052 -4.136 1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.838 -2.685 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.028 -3.856 1.925 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.243 -5.309 1.339 1.00 0.00 H new ATOM 0 HD2 LYS A 32 2.420 -3.986 -0.656 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.365 -2.623 -0.088 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.680 -3.787 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.428 -4.059 -0.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.185 -6.231 -0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.506 -6.079 -0.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.541 -5.968 -1.997 1.00 0.00 H new ATOM 483 N ARG A 33 3.151 -6.214 3.491 1.00 0.00 N ATOM 484 CA ARG A 33 3.464 -7.636 3.547 1.00 0.00 C ATOM 485 C ARG A 33 3.054 -8.230 4.892 1.00 0.00 C ATOM 486 O ARG A 33 2.441 -9.296 4.951 1.00 0.00 O ATOM 487 CB ARG A 33 4.959 -7.861 3.313 1.00 0.00 C ATOM 488 CG ARG A 33 5.416 -7.501 1.909 1.00 0.00 C ATOM 489 CD ARG A 33 6.841 -7.967 1.651 1.00 0.00 C ATOM 490 NE ARG A 33 6.939 -9.423 1.595 1.00 0.00 N ATOM 491 CZ ARG A 33 7.910 -10.070 0.962 1.00 0.00 C ATOM 492 NH1 ARG A 33 8.862 -9.394 0.334 1.00 0.00 N ATOM 493 NH2 ARG A 33 7.931 -11.397 0.956 1.00 0.00 N ATOM 0 H ARG A 33 3.967 -5.603 3.468 1.00 0.00 H new ATOM 0 HA ARG A 33 2.901 -8.138 2.760 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.524 -7.269 4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.195 -8.908 3.506 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.746 -7.955 1.179 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.354 -6.422 1.770 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.196 -7.543 0.712 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.494 -7.590 2.438 1.00 0.00 H new ATOM 0 HE ARG A 33 6.222 -9.973 2.068 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.850 -8.374 0.336 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.607 -9.894 -0.152 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.201 -11.921 1.438 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.678 -11.893 0.469 1.00 0.00 H new ATOM 507 N VAL A 34 3.397 -7.532 5.970 1.00 0.00 N ATOM 508 CA VAL A 34 3.064 -7.990 7.314 1.00 0.00 C ATOM 509 C VAL A 34 1.653 -8.564 7.366 1.00 0.00 C ATOM 510 O VAL A 34 1.451 -9.707 7.777 1.00 0.00 O ATOM 511 CB VAL A 34 3.179 -6.847 8.340 1.00 0.00 C ATOM 512 CG1 VAL A 34 2.747 -7.322 9.719 1.00 0.00 C ATOM 513 CG2 VAL A 34 4.600 -6.304 8.376 1.00 0.00 C ATOM 0 H VAL A 34 3.905 -6.648 5.939 1.00 0.00 H new ATOM 0 HA VAL A 34 3.780 -8.771 7.568 1.00 0.00 H new ATOM 0 HB VAL A 34 2.513 -6.040 8.034 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.835 -6.501 10.431 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.711 -7.659 9.680 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.385 -8.147 10.036 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.663 -5.497 9.106 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.287 -7.102 8.657 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.869 -5.923 7.391 1.00 0.00 H new ATOM 523 N HIS A 35 0.679 -7.764 6.945 1.00 0.00 N ATOM 524 CA HIS A 35 -0.715 -8.194 6.942 1.00 0.00 C ATOM 525 C HIS A 35 -0.848 -9.606 6.380 1.00 0.00 C ATOM 526 O HIS A 35 -1.250 -10.532 7.085 1.00 0.00 O ATOM 527 CB HIS A 35 -1.568 -7.224 6.122 1.00 0.00 C ATOM 528 CG HIS A 35 -1.981 -6.001 6.882 1.00 0.00 C ATOM 529 ND1 HIS A 35 -2.358 -6.030 8.208 1.00 0.00 N ATOM 530 CD2 HIS A 35 -2.074 -4.708 6.494 1.00 0.00 C ATOM 531 CE1 HIS A 35 -2.667 -4.808 8.602 1.00 0.00 C ATOM 532 NE2 HIS A 35 -2.502 -3.987 7.581 1.00 0.00 N ATOM 0 H HIS A 35 0.829 -6.815 6.602 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.070 -8.198 7.973 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.009 -6.920 5.237 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.460 -7.744 5.773 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.393 -6.865 8.793 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.853 -4.316 5.512 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.998 -4.528 9.591 1.00 0.00 H new ATOM 540 N THR A 36 -0.507 -9.765 5.104 1.00 0.00 N ATOM 541 CA THR A 36 -0.590 -11.063 4.447 1.00 0.00 C ATOM 542 C THR A 36 -0.219 -12.189 5.405 1.00 0.00 C ATOM 543 O THR A 36 -0.909 -13.204 5.482 1.00 0.00 O ATOM 544 CB THR A 36 0.332 -11.128 3.215 1.00 0.00 C ATOM 545 OG1 THR A 36 -0.083 -10.165 2.240 1.00 0.00 O ATOM 546 CG2 THR A 36 0.315 -12.519 2.599 1.00 0.00 C ATOM 0 H THR A 36 -0.171 -9.010 4.506 1.00 0.00 H new ATOM 0 HA THR A 36 -1.624 -11.189 4.126 1.00 0.00 H new ATOM 0 HB THR A 36 1.348 -10.903 3.538 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.510 -10.212 1.461 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.973 -12.540 1.731 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.660 -13.247 3.334 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.700 -12.768 2.291 1.00 0.00 H new ATOM 554 N GLY A 37 0.877 -12.002 6.135 1.00 0.00 N ATOM 555 CA GLY A 37 1.320 -13.011 7.080 1.00 0.00 C ATOM 556 C GLY A 37 0.546 -12.965 8.382 1.00 0.00 C ATOM 557 O GLY A 37 -0.684 -12.921 8.380 1.00 0.00 O ATOM 0 H GLY A 37 1.466 -11.170 6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.211 -13.998 6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 37 2.381 -12.870 7.286 1.00 0.00 H new ATOM 561 N GLU A 38 1.268 -12.976 9.499 1.00 0.00 N ATOM 562 CA GLU A 38 0.640 -12.938 10.814 1.00 0.00 C ATOM 563 C GLU A 38 -0.508 -13.940 10.898 1.00 0.00 C ATOM 564 O GLU A 38 -1.566 -13.642 11.452 1.00 0.00 O ATOM 565 CB GLU A 38 0.126 -11.529 11.118 1.00 0.00 C ATOM 566 CG GLU A 38 -0.039 -11.248 12.602 1.00 0.00 C ATOM 567 CD GLU A 38 -0.825 -9.980 12.872 1.00 0.00 C ATOM 568 OE1 GLU A 38 -2.024 -9.939 12.526 1.00 0.00 O ATOM 569 OE2 GLU A 38 -0.240 -9.028 13.430 1.00 0.00 O ATOM 0 H GLU A 38 2.287 -13.011 9.519 1.00 0.00 H new ATOM 0 HA GLU A 38 1.391 -13.210 11.555 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.816 -10.800 10.693 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.834 -11.386 10.621 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.544 -12.091 13.074 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.945 -11.166 13.064 1.00 0.00 H new ATOM 576 N ARG A 39 -0.291 -15.128 10.344 1.00 0.00 N ATOM 577 CA ARG A 39 -1.307 -16.173 10.354 1.00 0.00 C ATOM 578 C ARG A 39 -2.125 -16.124 11.642 1.00 0.00 C ATOM 579 O ARG A 39 -3.337 -15.915 11.611 1.00 0.00 O ATOM 580 CB ARG A 39 -0.655 -17.549 10.204 1.00 0.00 C ATOM 581 CG ARG A 39 -1.611 -18.625 9.716 1.00 0.00 C ATOM 582 CD ARG A 39 -2.328 -19.301 10.874 1.00 0.00 C ATOM 583 NE ARG A 39 -3.506 -20.042 10.432 1.00 0.00 N ATOM 584 CZ ARG A 39 -4.177 -20.887 11.207 1.00 0.00 C ATOM 585 NH1 ARG A 39 -3.787 -21.097 12.457 1.00 0.00 N ATOM 586 NH2 ARG A 39 -5.239 -21.525 10.732 1.00 0.00 N ATOM 0 H ARG A 39 0.580 -15.391 9.882 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.977 -16.002 9.511 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.179 -17.472 9.507 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.240 -17.852 11.165 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -2.344 -18.183 9.041 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.059 -19.371 9.143 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.641 -19.980 11.379 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.626 -18.549 11.604 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.832 -19.903 9.475 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.970 -20.609 12.825 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.304 -21.746 13.050 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.541 -21.367 9.771 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.753 -22.174 11.328 1.00 0.00 H new ATOM 600 N SER A 40 -1.452 -16.318 12.772 1.00 0.00 N ATOM 601 CA SER A 40 -2.117 -16.300 14.069 1.00 0.00 C ATOM 602 C SER A 40 -1.260 -15.582 15.109 1.00 0.00 C ATOM 603 O SER A 40 -0.062 -15.840 15.226 1.00 0.00 O ATOM 604 CB SER A 40 -2.414 -17.727 14.534 1.00 0.00 C ATOM 605 OG SER A 40 -3.401 -17.737 15.551 1.00 0.00 O ATOM 0 H SER A 40 -0.447 -16.489 12.815 1.00 0.00 H new ATOM 0 HA SER A 40 -3.057 -15.758 13.960 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.753 -18.325 13.688 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.500 -18.189 14.906 1.00 0.00 H new ATOM 0 HG SER A 40 -3.574 -18.660 15.830 1.00 0.00 H new ATOM 611 N SER A 41 -1.884 -14.681 15.860 1.00 0.00 N ATOM 612 CA SER A 41 -1.179 -13.922 16.887 1.00 0.00 C ATOM 613 C SER A 41 -1.952 -13.941 18.202 1.00 0.00 C ATOM 614 O SER A 41 -3.171 -13.777 18.222 1.00 0.00 O ATOM 615 CB SER A 41 -0.966 -12.479 16.428 1.00 0.00 C ATOM 616 OG SER A 41 0.203 -11.926 17.009 1.00 0.00 O ATOM 0 H SER A 41 -2.876 -14.458 15.777 1.00 0.00 H new ATOM 0 HA SER A 41 -0.208 -14.391 17.049 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.885 -12.448 15.341 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.832 -11.876 16.701 1.00 0.00 H new ATOM 0 HG SER A 41 0.318 -11.004 16.698 1.00 0.00 H new ATOM 622 N GLY A 42 -1.232 -14.143 19.302 1.00 0.00 N ATOM 623 CA GLY A 42 -1.865 -14.181 20.607 1.00 0.00 C ATOM 624 C GLY A 42 -2.880 -15.300 20.727 1.00 0.00 C ATOM 625 O GLY A 42 -4.085 -15.092 20.587 1.00 0.00 O ATOM 0 H GLY A 42 -0.221 -14.281 19.312 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.101 -14.304 21.374 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.357 -13.227 20.797 1.00 0.00 H new ATOM 629 N PRO A 43 -2.391 -16.521 20.992 1.00 0.00 N ATOM 630 CA PRO A 43 -3.248 -17.702 21.135 1.00 0.00 C ATOM 631 C PRO A 43 -4.090 -17.657 22.406 1.00 0.00 C ATOM 632 O PRO A 43 -5.293 -17.915 22.374 1.00 0.00 O ATOM 633 CB PRO A 43 -2.248 -18.860 21.198 1.00 0.00 C ATOM 634 CG PRO A 43 -0.990 -18.247 21.709 1.00 0.00 C ATOM 635 CD PRO A 43 -0.966 -16.842 21.171 1.00 0.00 C ATOM 0 HA PRO A 43 -3.967 -17.785 20.320 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -2.600 -19.651 21.860 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -2.099 -19.308 20.216 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.970 -18.248 22.799 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.118 -18.808 21.374 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -0.483 -16.154 21.865 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.419 -16.781 20.230 1.00 0.00 H new ATOM 643 N SER A 44 -3.450 -17.327 23.523 1.00 0.00 N ATOM 644 CA SER A 44 -4.140 -17.251 24.805 1.00 0.00 C ATOM 645 C SER A 44 -3.227 -16.669 25.880 1.00 0.00 C ATOM 646 O SER A 44 -2.025 -16.935 25.899 1.00 0.00 O ATOM 647 CB SER A 44 -4.627 -18.638 25.229 1.00 0.00 C ATOM 648 OG SER A 44 -5.834 -18.978 24.570 1.00 0.00 O ATOM 0 H SER A 44 -2.455 -17.108 23.566 1.00 0.00 H new ATOM 0 HA SER A 44 -5.000 -16.592 24.688 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.863 -19.381 25.001 1.00 0.00 H new ATOM 0 HB3 SER A 44 -4.780 -18.659 26.308 1.00 0.00 H new ATOM 0 HG SER A 44 -6.029 -18.311 23.879 1.00 0.00 H new ATOM 654 N SER A 45 -3.807 -15.873 26.773 1.00 0.00 N ATOM 655 CA SER A 45 -3.046 -15.250 27.849 1.00 0.00 C ATOM 656 C SER A 45 -2.946 -16.181 29.054 1.00 0.00 C ATOM 657 O SER A 45 -3.767 -17.081 29.227 1.00 0.00 O ATOM 658 CB SER A 45 -3.696 -13.929 28.264 1.00 0.00 C ATOM 659 OG SER A 45 -3.818 -13.051 27.158 1.00 0.00 O ATOM 0 H SER A 45 -4.801 -15.645 26.772 1.00 0.00 H new ATOM 0 HA SER A 45 -2.040 -15.052 27.480 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.681 -14.122 28.689 1.00 0.00 H new ATOM 0 HB3 SER A 45 -3.099 -13.456 29.044 1.00 0.00 H new ATOM 0 HG SER A 45 -4.238 -12.215 27.449 1.00 0.00 H new ATOM 665 N GLY A 46 -1.933 -15.956 29.886 1.00 0.00 N ATOM 666 CA GLY A 46 -1.743 -16.782 31.064 1.00 0.00 C ATOM 667 C GLY A 46 -0.307 -16.779 31.548 1.00 0.00 C ATOM 668 O GLY A 46 0.596 -17.019 30.748 1.00 0.00 O ATOM 0 H GLY A 46 -1.241 -15.217 29.765 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.393 -16.425 31.863 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.045 -17.805 30.839 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.923 -2.080 7.132 1.00 0.00 ZN