USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 5 THR OG1 : rot -89:sc= 0.989 USER MOD Set 1.2: A 32 SER OG : rot 92:sc= 0.507 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0131 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.677 X(o=-0.68,f=-0.66) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.224 USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0203) USER MOD Single : A 23 LYS NZ :NH3+ 168:sc= -0.012 (180deg=-0.139) USER MOD Single : A 30 THR OG1 : rot 113:sc= 0.962 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 36 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00335) USER MOD Single : A 37 THR OG1 : rot 79:sc= -1.26 USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 2 -11.763 1.383 -5.779 1.00 0.00 N ATOM 23 CA PRO A 2 -12.087 0.264 -4.883 1.00 0.00 C ATOM 24 C PRO A 2 -12.582 0.680 -3.500 1.00 0.00 C ATOM 25 O PRO A 2 -13.771 0.592 -3.202 1.00 0.00 O ATOM 26 CB PRO A 2 -10.744 -0.430 -4.741 1.00 0.00 C ATOM 27 CG PRO A 2 -10.075 -0.239 -6.055 1.00 0.00 C ATOM 28 CD PRO A 2 -10.558 1.087 -6.588 1.00 0.00 C ATOM 0 HA PRO A 2 -12.901 -0.337 -5.289 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.158 0.006 -3.932 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.868 -1.488 -4.511 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.991 -0.241 -5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.326 -1.048 -6.740 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.801 1.862 -6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.795 1.027 -7.650 1.00 0.00 H new ATOM 36 N ARG A 3 -11.656 1.121 -2.660 1.00 0.00 N ATOM 37 CA ARG A 3 -11.970 1.438 -1.279 1.00 0.00 C ATOM 38 C ARG A 3 -10.897 2.340 -0.680 1.00 0.00 C ATOM 39 O ARG A 3 -11.058 3.556 -0.629 1.00 0.00 O ATOM 40 CB ARG A 3 -12.096 0.148 -0.467 1.00 0.00 C ATOM 41 CG ARG A 3 -12.443 0.356 0.983 1.00 0.00 C ATOM 42 CD ARG A 3 -12.100 -0.886 1.769 1.00 0.00 C ATOM 43 NE ARG A 3 -12.871 -0.974 2.989 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.349 -1.005 4.213 1.00 0.00 C ATOM 45 NH1 ARG A 3 -11.046 -0.824 4.391 1.00 0.00 N ATOM 46 NH2 ARG A 3 -13.135 -1.188 5.265 1.00 0.00 N ATOM 0 H ARG A 3 -10.679 1.267 -2.914 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.920 1.971 -1.248 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.860 -0.481 -0.924 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.155 -0.398 -0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.896 1.212 1.379 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.505 0.581 1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.286 -1.768 1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.037 -0.883 2.009 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.887 -1.015 2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.439 -0.660 3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.651 -0.849 5.331 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.140 -1.305 5.136 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.735 -1.212 6.203 1.00 0.00 H new ATOM 60 N ASP A 4 -9.782 1.741 -0.271 1.00 0.00 N ATOM 61 CA ASP A 4 -8.706 2.479 0.381 1.00 0.00 C ATOM 62 C ASP A 4 -7.722 3.030 -0.639 1.00 0.00 C ATOM 63 O ASP A 4 -6.798 3.764 -0.287 1.00 0.00 O ATOM 64 CB ASP A 4 -7.958 1.590 1.374 1.00 0.00 C ATOM 65 CG ASP A 4 -8.799 1.175 2.563 1.00 0.00 C ATOM 66 OD1 ASP A 4 -9.228 0.005 2.613 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.013 2.011 3.466 1.00 0.00 O ATOM 0 H ASP A 4 -9.600 0.743 -0.380 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.163 3.310 0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.607 0.697 0.857 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.075 2.120 1.731 1.00 0.00 H new ATOM 72 N THR A 5 -7.918 2.657 -1.900 1.00 0.00 N ATOM 73 CA THR A 5 -7.072 3.122 -2.991 1.00 0.00 C ATOM 74 C THR A 5 -6.891 4.639 -2.967 1.00 0.00 C ATOM 75 O THR A 5 -5.771 5.142 -3.059 1.00 0.00 O ATOM 76 CB THR A 5 -7.695 2.731 -4.331 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.249 1.417 -4.220 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.662 2.778 -5.449 1.00 0.00 C ATOM 0 H THR A 5 -8.665 2.027 -2.192 1.00 0.00 H new ATOM 0 HA THR A 5 -6.096 2.653 -2.865 1.00 0.00 H new ATOM 0 HB THR A 5 -8.482 3.443 -4.579 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.567 0.754 -4.454 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.132 2.495 -6.391 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.262 3.788 -5.532 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.852 2.084 -5.225 1.00 0.00 H new ATOM 86 N SER A 6 -8.001 5.356 -2.829 1.00 0.00 N ATOM 87 CA SER A 6 -7.990 6.811 -2.872 1.00 0.00 C ATOM 88 C SER A 6 -7.141 7.383 -1.739 1.00 0.00 C ATOM 89 O SER A 6 -6.354 8.309 -1.944 1.00 0.00 O ATOM 90 CB SER A 6 -9.423 7.331 -2.775 1.00 0.00 C ATOM 91 OG SER A 6 -10.286 6.571 -3.606 1.00 0.00 O ATOM 0 H SER A 6 -8.925 4.948 -2.686 1.00 0.00 H new ATOM 0 HA SER A 6 -7.550 7.133 -3.816 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.765 7.279 -1.741 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.456 8.380 -3.070 1.00 0.00 H new ATOM 0 HG SER A 6 -11.200 6.916 -3.531 1.00 0.00 H new ATOM 97 N ARG A 7 -7.299 6.814 -0.552 1.00 0.00 N ATOM 98 CA ARG A 7 -6.506 7.201 0.604 1.00 0.00 C ATOM 99 C ARG A 7 -5.022 6.995 0.321 1.00 0.00 C ATOM 100 O ARG A 7 -4.202 7.873 0.582 1.00 0.00 O ATOM 101 CB ARG A 7 -6.935 6.380 1.823 1.00 0.00 C ATOM 102 CG ARG A 7 -6.097 6.621 3.066 1.00 0.00 C ATOM 103 CD ARG A 7 -6.620 5.810 4.242 1.00 0.00 C ATOM 104 NE ARG A 7 -7.984 6.200 4.602 1.00 0.00 N ATOM 105 CZ ARG A 7 -8.842 5.414 5.253 1.00 0.00 C ATOM 106 NH1 ARG A 7 -8.482 4.189 5.621 1.00 0.00 N ATOM 107 NH2 ARG A 7 -10.062 5.858 5.535 1.00 0.00 N ATOM 0 H ARG A 7 -7.977 6.075 -0.365 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.673 8.258 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.976 6.608 2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.889 5.321 1.568 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.060 6.352 2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.109 7.682 3.317 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.598 4.749 3.991 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.963 5.948 5.101 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.299 7.134 4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.546 3.846 5.406 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.142 3.591 6.119 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.340 6.798 5.254 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.720 5.259 6.033 1.00 0.00 H new ATOM 121 N CYS A 8 -4.695 5.844 -0.247 1.00 0.00 N ATOM 122 CA CYS A 8 -3.310 5.485 -0.521 1.00 0.00 C ATOM 123 C CYS A 8 -2.683 6.396 -1.573 1.00 0.00 C ATOM 124 O CYS A 8 -1.547 6.853 -1.419 1.00 0.00 O ATOM 125 CB CYS A 8 -3.245 4.038 -1.002 1.00 0.00 C ATOM 126 SG CYS A 8 -1.570 3.486 -1.470 1.00 0.00 S ATOM 0 H CYS A 8 -5.375 5.138 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.746 5.604 0.404 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.624 3.387 -0.214 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.908 3.921 -1.859 1.00 0.00 H new ATOM 131 N VAL A 9 -3.438 6.695 -2.620 1.00 0.00 N ATOM 132 CA VAL A 9 -2.915 7.483 -3.728 1.00 0.00 C ATOM 133 C VAL A 9 -2.926 8.972 -3.382 1.00 0.00 C ATOM 134 O VAL A 9 -2.349 9.798 -4.092 1.00 0.00 O ATOM 135 CB VAL A 9 -3.716 7.212 -5.028 1.00 0.00 C ATOM 136 CG1 VAL A 9 -5.147 7.709 -4.914 1.00 0.00 C ATOM 137 CG2 VAL A 9 -3.023 7.826 -6.234 1.00 0.00 C ATOM 0 H VAL A 9 -4.410 6.406 -2.726 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.882 7.181 -3.902 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.752 6.132 -5.171 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.679 7.503 -5.843 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.645 7.199 -4.090 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.145 8.783 -4.728 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.606 7.621 -7.132 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.938 8.904 -6.095 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -2.028 7.394 -6.341 1.00 0.00 H new ATOM 147 N GLY A 10 -3.580 9.301 -2.278 1.00 0.00 N ATOM 148 CA GLY A 10 -3.504 10.645 -1.742 1.00 0.00 C ATOM 149 C GLY A 10 -2.117 10.935 -1.203 1.00 0.00 C ATOM 150 O GLY A 10 -1.739 12.090 -1.000 1.00 0.00 O ATOM 0 H GLY A 10 -4.164 8.659 -1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.754 11.366 -2.520 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.240 10.766 -0.947 1.00 0.00 H new ATOM 154 N TYR A 11 -1.359 9.873 -0.968 1.00 0.00 N ATOM 155 CA TYR A 11 0.026 9.992 -0.564 1.00 0.00 C ATOM 156 C TYR A 11 0.927 9.792 -1.781 1.00 0.00 C ATOM 157 O TYR A 11 0.847 10.554 -2.741 1.00 0.00 O ATOM 158 CB TYR A 11 0.348 8.983 0.545 1.00 0.00 C ATOM 159 CG TYR A 11 -0.390 9.260 1.835 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.650 8.724 2.065 1.00 0.00 C ATOM 161 CD2 TYR A 11 0.169 10.065 2.818 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.331 8.982 3.238 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.504 10.325 3.995 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.755 9.782 4.199 1.00 0.00 C ATOM 165 OH TYR A 11 -2.430 10.038 5.372 1.00 0.00 O ATOM 0 H TYR A 11 -1.689 8.912 -1.053 1.00 0.00 H new ATOM 0 HA TYR A 11 0.205 10.989 -0.161 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.098 7.980 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.421 8.995 0.738 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.105 8.095 1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.147 10.495 2.659 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.311 8.558 3.401 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.053 10.950 4.752 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.885 10.618 5.943 1.00 0.00 H new ATOM 175 N HIS A 12 1.753 8.753 -1.760 1.00 0.00 N ATOM 176 CA HIS A 12 2.688 8.475 -2.853 1.00 0.00 C ATOM 177 C HIS A 12 3.085 7.014 -2.800 1.00 0.00 C ATOM 178 O HIS A 12 3.862 6.618 -1.936 1.00 0.00 O ATOM 179 CB HIS A 12 3.981 9.309 -2.751 1.00 0.00 C ATOM 180 CG HIS A 12 3.793 10.789 -2.635 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.628 11.621 -3.722 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.759 11.585 -1.543 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.502 12.867 -3.301 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.578 12.870 -1.984 1.00 0.00 N ATOM 0 H HIS A 12 1.797 8.082 -0.993 1.00 0.00 H new ATOM 0 HA HIS A 12 2.181 8.732 -3.783 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.546 8.964 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.592 9.107 -3.631 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.856 11.268 -0.515 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.361 13.735 -3.928 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.513 13.696 -1.389 1.00 0.00 H new ATOM 193 N GLY A 13 2.579 6.222 -3.720 1.00 0.00 N ATOM 194 CA GLY A 13 2.901 4.814 -3.730 1.00 0.00 C ATOM 195 C GLY A 13 1.961 4.031 -4.607 1.00 0.00 C ATOM 196 O GLY A 13 1.489 4.545 -5.625 1.00 0.00 O ATOM 0 H GLY A 13 1.950 6.526 -4.463 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.924 4.678 -4.081 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.859 4.424 -2.713 1.00 0.00 H new ATOM 200 N TYR A 14 1.659 2.805 -4.209 1.00 0.00 N ATOM 201 CA TYR A 14 0.846 1.930 -5.041 1.00 0.00 C ATOM 202 C TYR A 14 0.280 0.760 -4.247 1.00 0.00 C ATOM 203 O TYR A 14 0.601 0.567 -3.072 1.00 0.00 O ATOM 204 CB TYR A 14 1.650 1.420 -6.248 1.00 0.00 C ATOM 205 CG TYR A 14 2.869 0.587 -5.910 1.00 0.00 C ATOM 206 CD1 TYR A 14 2.874 -0.786 -6.127 1.00 0.00 C ATOM 207 CD2 TYR A 14 4.018 1.170 -5.392 1.00 0.00 C ATOM 208 CE1 TYR A 14 3.987 -1.549 -5.835 1.00 0.00 C ATOM 209 CE2 TYR A 14 5.133 0.411 -5.095 1.00 0.00 C ATOM 210 CZ TYR A 14 5.111 -0.947 -5.319 1.00 0.00 C ATOM 211 OH TYR A 14 6.219 -1.709 -5.031 1.00 0.00 O ATOM 0 H TYR A 14 1.961 2.396 -3.325 1.00 0.00 H new ATOM 0 HA TYR A 14 0.005 2.521 -5.405 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.989 0.826 -6.879 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.970 2.278 -6.839 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.993 -1.263 -6.530 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.040 2.236 -5.218 1.00 0.00 H new ATOM 0 HE1 TYR A 14 3.975 -2.614 -6.011 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.017 0.880 -4.689 1.00 0.00 H new ATOM 0 HH TYR A 14 6.928 -1.134 -4.675 1.00 0.00 H new ATOM 221 N CYS A 15 -0.554 -0.020 -4.918 1.00 0.00 N ATOM 222 CA CYS A 15 -1.296 -1.100 -4.292 1.00 0.00 C ATOM 223 C CYS A 15 -0.741 -2.454 -4.708 1.00 0.00 C ATOM 224 O CYS A 15 -0.724 -2.789 -5.894 1.00 0.00 O ATOM 225 CB CYS A 15 -2.768 -0.999 -4.695 1.00 0.00 C ATOM 226 SG CYS A 15 -3.543 0.597 -4.262 1.00 0.00 S ATOM 0 H CYS A 15 -0.735 0.080 -5.917 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.199 -1.010 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.852 -1.153 -5.771 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.323 -1.804 -4.214 1.00 0.00 H new ATOM 231 N ILE A 16 -0.305 -3.243 -3.736 1.00 0.00 N ATOM 232 CA ILE A 16 0.269 -4.547 -4.030 1.00 0.00 C ATOM 233 C ILE A 16 -0.630 -5.657 -3.511 1.00 0.00 C ATOM 234 O ILE A 16 -1.312 -5.499 -2.497 1.00 0.00 O ATOM 235 CB ILE A 16 1.670 -4.730 -3.402 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.553 -5.016 -1.903 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.524 -3.498 -3.641 1.00 0.00 C ATOM 238 CD1 ILE A 16 2.868 -5.347 -1.237 1.00 0.00 C ATOM 0 H ILE A 16 -0.337 -3.005 -2.745 1.00 0.00 H new ATOM 0 HA ILE A 16 0.360 -4.601 -5.115 1.00 0.00 H new ATOM 0 HB ILE A 16 2.152 -5.583 -3.879 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.116 -4.147 -1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.863 -5.847 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.507 -3.644 -3.192 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.635 -3.335 -4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.044 -2.630 -3.189 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.701 -5.537 -0.177 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.298 -6.235 -1.701 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.555 -4.509 -1.352 1.00 0.00 H new ATOM 250 N ARG A 17 -0.646 -6.773 -4.214 1.00 0.00 N ATOM 251 CA ARG A 17 -1.330 -7.952 -3.721 1.00 0.00 C ATOM 252 C ARG A 17 -0.392 -8.736 -2.807 1.00 0.00 C ATOM 253 O ARG A 17 0.280 -9.679 -3.220 1.00 0.00 O ATOM 254 CB ARG A 17 -1.861 -8.830 -4.879 1.00 0.00 C ATOM 255 CG ARG A 17 -0.816 -9.388 -5.850 1.00 0.00 C ATOM 256 CD ARG A 17 -0.313 -8.348 -6.844 1.00 0.00 C ATOM 257 NE ARG A 17 0.903 -7.672 -6.384 1.00 0.00 N ATOM 258 CZ ARG A 17 1.443 -6.614 -6.988 1.00 0.00 C ATOM 259 NH1 ARG A 17 0.863 -6.090 -8.060 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.568 -6.086 -6.521 1.00 0.00 N ATOM 0 H ARG A 17 -0.196 -6.888 -5.122 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.202 -7.638 -3.147 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.408 -9.669 -4.448 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.578 -8.242 -5.451 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.028 -9.778 -5.282 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.247 -10.227 -6.397 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.116 -8.831 -7.801 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.094 -7.607 -7.015 1.00 0.00 H new ATOM 0 HE ARG A 17 1.365 -8.034 -5.550 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.001 -6.497 -8.424 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.279 -5.280 -8.520 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.019 -6.490 -5.700 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.982 -5.276 -6.983 1.00 0.00 H new ATOM 274 N SER A 18 -0.370 -8.314 -1.554 1.00 0.00 N ATOM 275 CA SER A 18 0.448 -8.923 -0.523 1.00 0.00 C ATOM 276 C SER A 18 0.249 -8.138 0.762 1.00 0.00 C ATOM 277 O SER A 18 -0.314 -7.043 0.738 1.00 0.00 O ATOM 278 CB SER A 18 1.931 -8.911 -0.919 1.00 0.00 C ATOM 279 OG SER A 18 2.735 -9.539 0.067 1.00 0.00 O ATOM 0 H SER A 18 -0.928 -7.528 -1.221 1.00 0.00 H new ATOM 0 HA SER A 18 0.150 -9.963 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.058 -9.421 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.263 -7.883 -1.061 1.00 0.00 H new ATOM 0 HG SER A 18 3.674 -9.517 -0.214 1.00 0.00 H new ATOM 285 N LYS A 19 0.681 -8.700 1.875 1.00 0.00 N ATOM 286 CA LYS A 19 0.651 -7.993 3.141 1.00 0.00 C ATOM 287 C LYS A 19 2.070 -7.643 3.571 1.00 0.00 C ATOM 288 O LYS A 19 2.302 -7.170 4.684 1.00 0.00 O ATOM 289 CB LYS A 19 -0.051 -8.852 4.192 1.00 0.00 C ATOM 290 CG LYS A 19 -1.450 -9.271 3.774 1.00 0.00 C ATOM 291 CD LYS A 19 -2.395 -8.080 3.708 1.00 0.00 C ATOM 292 CE LYS A 19 -3.736 -8.452 3.094 1.00 0.00 C ATOM 293 NZ LYS A 19 -4.451 -9.485 3.885 1.00 0.00 N ATOM 0 H LYS A 19 1.058 -9.646 1.928 1.00 0.00 H new ATOM 0 HA LYS A 19 0.092 -7.064 3.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.547 -9.743 4.385 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.108 -8.297 5.129 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.409 -9.758 2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.837 -10.005 4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.552 -7.686 4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.936 -7.284 3.121 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.358 -7.560 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.579 -8.818 2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.380 -9.669 3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.894 -10.363 3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.580 -9.148 4.860 1.00 0.00 H new ATOM 307 N VAL A 20 3.018 -7.885 2.670 1.00 0.00 N ATOM 308 CA VAL A 20 4.418 -7.557 2.905 1.00 0.00 C ATOM 309 C VAL A 20 4.921 -6.607 1.824 1.00 0.00 C ATOM 310 O VAL A 20 4.976 -6.967 0.649 1.00 0.00 O ATOM 311 CB VAL A 20 5.300 -8.825 2.923 1.00 0.00 C ATOM 312 CG1 VAL A 20 6.764 -8.466 3.122 1.00 0.00 C ATOM 313 CG2 VAL A 20 4.835 -9.787 4.004 1.00 0.00 C ATOM 0 H VAL A 20 2.837 -8.312 1.761 1.00 0.00 H new ATOM 0 HA VAL A 20 4.486 -7.076 3.881 1.00 0.00 H new ATOM 0 HB VAL A 20 5.200 -9.319 1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.364 -9.376 3.131 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.095 -7.822 2.307 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.885 -7.943 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.469 -10.673 4.000 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.899 -9.300 4.977 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.803 -10.079 3.812 1.00 0.00 H new ATOM 323 N CYS A 21 5.285 -5.398 2.221 1.00 0.00 N ATOM 324 CA CYS A 21 5.707 -4.378 1.271 1.00 0.00 C ATOM 325 C CYS A 21 7.204 -4.447 0.990 1.00 0.00 C ATOM 326 O CYS A 21 8.015 -4.621 1.902 1.00 0.00 O ATOM 327 CB CYS A 21 5.336 -2.988 1.787 1.00 0.00 C ATOM 328 SG CYS A 21 3.563 -2.597 1.630 1.00 0.00 S ATOM 0 H CYS A 21 5.297 -5.098 3.196 1.00 0.00 H new ATOM 0 HA CYS A 21 5.184 -4.569 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.625 -2.910 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.913 -2.242 1.241 1.00 0.00 H new ATOM 333 N PRO A 22 7.583 -4.335 -0.295 1.00 0.00 N ATOM 334 CA PRO A 22 8.983 -4.253 -0.700 1.00 0.00 C ATOM 335 C PRO A 22 9.584 -2.898 -0.362 1.00 0.00 C ATOM 336 O PRO A 22 8.886 -1.886 -0.363 1.00 0.00 O ATOM 337 CB PRO A 22 8.942 -4.432 -2.214 1.00 0.00 C ATOM 338 CG PRO A 22 7.568 -4.032 -2.625 1.00 0.00 C ATOM 339 CD PRO A 22 6.664 -4.288 -1.448 1.00 0.00 C ATOM 0 HA PRO A 22 9.595 -4.997 -0.189 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.694 -3.812 -2.703 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.150 -5.465 -2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.542 -2.980 -2.910 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.243 -4.606 -3.493 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.922 -3.497 -1.335 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.117 -5.224 -1.561 1.00 0.00 H new ATOM 347 N LYS A 23 10.874 -2.873 -0.076 1.00 0.00 N ATOM 348 CA LYS A 23 11.536 -1.632 0.266 1.00 0.00 C ATOM 349 C LYS A 23 11.946 -0.843 -0.977 1.00 0.00 C ATOM 350 O LYS A 23 12.207 -1.414 -2.037 1.00 0.00 O ATOM 351 CB LYS A 23 12.751 -1.924 1.134 1.00 0.00 C ATOM 352 CG LYS A 23 13.776 -2.823 0.472 1.00 0.00 C ATOM 353 CD LYS A 23 14.715 -3.397 1.506 1.00 0.00 C ATOM 354 CE LYS A 23 15.783 -4.279 0.883 1.00 0.00 C ATOM 355 NZ LYS A 23 16.686 -3.518 -0.018 1.00 0.00 N ATOM 0 H LYS A 23 11.479 -3.694 -0.074 1.00 0.00 H new ATOM 0 HA LYS A 23 10.830 -1.014 0.821 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.228 -0.982 1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.419 -2.389 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 23 13.272 -3.630 -0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 23 14.341 -2.257 -0.269 1.00 0.00 H new ATOM 0 HD2 LYS A 23 15.191 -2.584 2.053 1.00 0.00 H new ATOM 0 HD3 LYS A 23 14.144 -3.977 2.231 1.00 0.00 H new ATOM 0 HE2 LYS A 23 16.371 -4.747 1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 23 15.306 -5.083 0.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 17.511 -4.104 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 16.176 -3.265 -0.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 17.005 -2.652 0.461 1.00 0.00 H new ATOM 369 N PRO A 24 11.993 0.486 -0.847 1.00 0.00 N ATOM 370 CA PRO A 24 11.591 1.151 0.379 1.00 0.00 C ATOM 371 C PRO A 24 10.114 1.549 0.362 1.00 0.00 C ATOM 372 O PRO A 24 9.709 2.444 -0.384 1.00 0.00 O ATOM 373 CB PRO A 24 12.490 2.381 0.364 1.00 0.00 C ATOM 374 CG PRO A 24 12.638 2.727 -1.084 1.00 0.00 C ATOM 375 CD PRO A 24 12.457 1.445 -1.862 1.00 0.00 C ATOM 0 HA PRO A 24 11.692 0.526 1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.045 3.203 0.924 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.457 2.170 0.821 1.00 0.00 H new ATOM 0 HG2 PRO A 24 11.896 3.468 -1.382 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.618 3.162 -1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.729 1.563 -2.665 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.390 1.121 -2.323 1.00 0.00 H new ATOM 383 N PHE A 25 9.324 0.907 1.214 1.00 0.00 N ATOM 384 CA PHE A 25 7.911 1.236 1.376 1.00 0.00 C ATOM 385 C PHE A 25 7.415 0.770 2.736 1.00 0.00 C ATOM 386 O PHE A 25 8.007 -0.115 3.354 1.00 0.00 O ATOM 387 CB PHE A 25 7.050 0.587 0.285 1.00 0.00 C ATOM 388 CG PHE A 25 7.093 1.294 -1.043 1.00 0.00 C ATOM 389 CD1 PHE A 25 6.351 2.444 -1.238 1.00 0.00 C ATOM 390 CD2 PHE A 25 7.864 0.813 -2.089 1.00 0.00 C ATOM 391 CE1 PHE A 25 6.370 3.107 -2.446 1.00 0.00 C ATOM 392 CE2 PHE A 25 7.892 1.472 -3.303 1.00 0.00 C ATOM 393 CZ PHE A 25 7.143 2.622 -3.481 1.00 0.00 C ATOM 0 H PHE A 25 9.643 0.145 1.812 1.00 0.00 H new ATOM 0 HA PHE A 25 7.820 2.319 1.294 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.378 -0.443 0.145 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.017 0.549 0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.746 2.829 -0.430 1.00 0.00 H new ATOM 0 HD2 PHE A 25 8.448 -0.085 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.782 4.003 -2.582 1.00 0.00 H new ATOM 0 HE2 PHE A 25 8.497 1.090 -4.112 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.163 3.139 -4.429 1.00 0.00 H new ATOM 403 N ALA A 26 6.330 1.367 3.192 1.00 0.00 N ATOM 404 CA ALA A 26 5.714 0.983 4.450 1.00 0.00 C ATOM 405 C ALA A 26 4.342 0.385 4.196 1.00 0.00 C ATOM 406 O ALA A 26 3.654 0.785 3.257 1.00 0.00 O ATOM 407 CB ALA A 26 5.603 2.188 5.374 1.00 0.00 C ATOM 0 H ALA A 26 5.853 2.126 2.706 1.00 0.00 H new ATOM 0 HA ALA A 26 6.340 0.233 4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.139 1.885 6.313 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.598 2.587 5.573 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.992 2.956 4.899 1.00 0.00 H new ATOM 413 N ALA A 27 3.955 -0.579 5.024 1.00 0.00 N ATOM 414 CA ALA A 27 2.646 -1.205 4.905 1.00 0.00 C ATOM 415 C ALA A 27 1.566 -0.268 5.429 1.00 0.00 C ATOM 416 O ALA A 27 1.219 -0.289 6.614 1.00 0.00 O ATOM 417 CB ALA A 27 2.618 -2.531 5.650 1.00 0.00 C ATOM 0 H ALA A 27 4.530 -0.943 5.784 1.00 0.00 H new ATOM 0 HA ALA A 27 2.449 -1.405 3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.632 -2.984 5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.369 -3.200 5.230 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.833 -2.360 6.705 1.00 0.00 H new ATOM 423 N PHE A 28 1.048 0.557 4.539 1.00 0.00 N ATOM 424 CA PHE A 28 0.058 1.558 4.890 1.00 0.00 C ATOM 425 C PHE A 28 -1.338 0.946 4.878 1.00 0.00 C ATOM 426 O PHE A 28 -1.970 0.857 3.827 1.00 0.00 O ATOM 427 CB PHE A 28 0.147 2.731 3.899 1.00 0.00 C ATOM 428 CG PHE A 28 -0.729 3.910 4.231 1.00 0.00 C ATOM 429 CD1 PHE A 28 -0.177 5.074 4.738 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.100 3.857 4.030 1.00 0.00 C ATOM 431 CE1 PHE A 28 -0.973 6.159 5.038 1.00 0.00 C ATOM 432 CE2 PHE A 28 -2.901 4.937 4.330 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.338 6.090 4.835 1.00 0.00 C ATOM 0 H PHE A 28 1.302 0.552 3.551 1.00 0.00 H new ATOM 0 HA PHE A 28 0.256 1.928 5.896 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.182 3.069 3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.117 2.369 2.905 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.889 5.133 4.900 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.546 2.957 3.633 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.530 7.062 5.431 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.968 4.881 4.170 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.963 6.938 5.072 1.00 0.00 H new ATOM 443 N GLY A 29 -1.790 0.493 6.048 1.00 0.00 N ATOM 444 CA GLY A 29 -3.152 0.016 6.206 1.00 0.00 C ATOM 445 C GLY A 29 -3.563 -0.967 5.135 1.00 0.00 C ATOM 446 O GLY A 29 -3.094 -2.105 5.110 1.00 0.00 O ATOM 0 H GLY A 29 -1.227 0.449 6.897 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.254 -0.456 7.183 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.833 0.867 6.190 1.00 0.00 H new ATOM 450 N THR A 30 -4.429 -0.515 4.246 1.00 0.00 N ATOM 451 CA THR A 30 -4.904 -1.326 3.143 1.00 0.00 C ATOM 452 C THR A 30 -5.065 -0.472 1.896 1.00 0.00 C ATOM 453 O THR A 30 -5.132 0.754 1.965 1.00 0.00 O ATOM 454 CB THR A 30 -6.244 -2.008 3.484 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.170 -1.053 4.024 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.024 -3.135 4.479 1.00 0.00 C ATOM 0 H THR A 30 -4.822 0.426 4.270 1.00 0.00 H new ATOM 0 HA THR A 30 -4.163 -2.104 2.958 1.00 0.00 H new ATOM 0 HB THR A 30 -6.662 -2.422 2.567 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.915 -0.930 3.399 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.979 -3.607 4.711 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.348 -3.874 4.048 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.587 -2.733 5.393 1.00 0.00 H new ATOM 464 N CYS A 31 -5.076 -1.138 0.768 1.00 0.00 N ATOM 465 CA CYS A 31 -5.363 -0.531 -0.513 1.00 0.00 C ATOM 466 C CYS A 31 -6.693 -1.063 -0.987 1.00 0.00 C ATOM 467 O CYS A 31 -7.513 -1.430 -0.152 1.00 0.00 O ATOM 468 CB CYS A 31 -4.264 -0.830 -1.520 1.00 0.00 C ATOM 469 SG CYS A 31 -3.362 0.652 -2.075 1.00 0.00 S ATOM 0 H CYS A 31 -4.882 -2.138 0.711 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.408 0.553 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.557 -1.531 -1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.702 -1.325 -2.387 1.00 0.00 H new ATOM 474 N SER A 32 -6.953 -0.993 -2.290 1.00 0.00 N ATOM 475 CA SER A 32 -8.130 -1.609 -2.875 1.00 0.00 C ATOM 476 C SER A 32 -8.525 -2.898 -2.143 1.00 0.00 C ATOM 477 O SER A 32 -7.894 -3.944 -2.320 1.00 0.00 O ATOM 478 CB SER A 32 -7.813 -1.918 -4.330 1.00 0.00 C ATOM 479 OG SER A 32 -7.058 -0.860 -4.907 1.00 0.00 O ATOM 0 H SER A 32 -6.356 -0.510 -2.962 1.00 0.00 H new ATOM 0 HA SER A 32 -8.973 -0.924 -2.790 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.254 -2.851 -4.397 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.738 -2.060 -4.888 1.00 0.00 H new ATOM 0 HG SER A 32 -6.101 -1.049 -4.808 1.00 0.00 H new ATOM 485 N TRP A 33 -9.593 -2.795 -1.342 1.00 0.00 N ATOM 486 CA TRP A 33 -10.101 -3.902 -0.524 1.00 0.00 C ATOM 487 C TRP A 33 -9.035 -4.426 0.453 1.00 0.00 C ATOM 488 O TRP A 33 -7.856 -4.093 0.353 1.00 0.00 O ATOM 489 CB TRP A 33 -10.621 -5.020 -1.433 1.00 0.00 C ATOM 490 CG TRP A 33 -11.585 -4.514 -2.468 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.453 -4.604 -3.824 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.810 -3.809 -2.229 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.528 -4.010 -4.441 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.372 -3.513 -3.485 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.489 -3.404 -1.076 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.576 -2.830 -3.618 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.683 -2.726 -1.212 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.216 -2.446 -2.476 1.00 0.00 C ATOM 0 H TRP A 33 -10.132 -1.935 -1.243 1.00 0.00 H new ATOM 0 HA TRP A 33 -10.926 -3.530 0.084 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.779 -5.502 -1.930 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.111 -5.781 -0.825 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.626 -5.073 -4.336 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.673 -3.949 -5.449 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.086 -3.618 -0.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -14.990 -2.611 -4.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.215 -2.406 -0.329 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.154 -1.915 -2.549 1.00 0.00 H new ATOM 509 N ARG A 34 -9.454 -5.253 1.406 1.00 0.00 N ATOM 510 CA ARG A 34 -8.538 -5.784 2.422 1.00 0.00 C ATOM 511 C ARG A 34 -7.660 -6.897 1.845 1.00 0.00 C ATOM 512 O ARG A 34 -7.194 -7.784 2.564 1.00 0.00 O ATOM 513 CB ARG A 34 -9.312 -6.295 3.644 1.00 0.00 C ATOM 514 CG ARG A 34 -10.254 -7.451 3.348 1.00 0.00 C ATOM 515 CD ARG A 34 -10.943 -7.945 4.611 1.00 0.00 C ATOM 516 NE ARG A 34 -9.983 -8.418 5.611 1.00 0.00 N ATOM 517 CZ ARG A 34 -10.319 -9.082 6.719 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.590 -9.370 6.968 1.00 0.00 N ATOM 519 NH2 ARG A 34 -9.380 -9.462 7.577 1.00 0.00 N ATOM 0 H ARG A 34 -10.418 -5.572 1.500 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.889 -4.968 2.741 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.599 -6.609 4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.888 -5.471 4.066 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.004 -7.134 2.623 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.696 -8.269 2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.542 -7.139 5.036 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.630 -8.753 4.357 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.994 -8.228 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.316 -9.084 6.311 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.841 -9.878 7.816 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.401 -9.247 7.390 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.638 -9.969 8.423 1.00 0.00 H new ATOM 533 N GLN A 35 -7.453 -6.842 0.539 1.00 0.00 N ATOM 534 CA GLN A 35 -6.670 -7.833 -0.170 1.00 0.00 C ATOM 535 C GLN A 35 -5.305 -7.263 -0.514 1.00 0.00 C ATOM 536 O GLN A 35 -4.284 -7.946 -0.415 1.00 0.00 O ATOM 537 CB GLN A 35 -7.402 -8.228 -1.446 1.00 0.00 C ATOM 538 CG GLN A 35 -8.854 -8.593 -1.209 1.00 0.00 C ATOM 539 CD GLN A 35 -9.012 -9.901 -0.463 1.00 0.00 C ATOM 540 OE1 GLN A 35 -8.175 -10.798 -0.572 1.00 0.00 O ATOM 541 NE2 GLN A 35 -10.082 -10.022 0.298 1.00 0.00 N ATOM 0 H GLN A 35 -7.826 -6.104 -0.059 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.536 -8.712 0.461 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.352 -7.403 -2.157 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.891 -9.075 -1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.337 -7.796 -0.644 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.369 -8.661 -2.167 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.752 -9.256 0.362 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.240 -10.882 0.823 1.00 0.00 H new ATOM 550 N LYS A 36 -5.297 -6.001 -0.916 1.00 0.00 N ATOM 551 CA LYS A 36 -4.068 -5.335 -1.301 1.00 0.00 C ATOM 552 C LYS A 36 -3.629 -4.401 -0.184 1.00 0.00 C ATOM 553 O LYS A 36 -4.455 -3.723 0.422 1.00 0.00 O ATOM 554 CB LYS A 36 -4.267 -4.534 -2.597 1.00 0.00 C ATOM 555 CG LYS A 36 -5.157 -5.214 -3.621 1.00 0.00 C ATOM 556 CD LYS A 36 -4.367 -6.160 -4.494 1.00 0.00 C ATOM 557 CE LYS A 36 -3.548 -5.395 -5.518 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.374 -4.958 -6.673 1.00 0.00 N ATOM 0 H LYS A 36 -6.132 -5.419 -0.983 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.300 -6.089 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.695 -3.563 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.292 -4.346 -3.048 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.949 -5.762 -3.111 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.641 -4.461 -4.243 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.707 -6.767 -3.875 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.046 -6.844 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.097 -4.523 -5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.731 -6.024 -5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.771 -4.469 -7.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.812 -5.788 -7.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.118 -4.310 -6.343 1.00 0.00 H new ATOM 572 N THR A 37 -2.344 -4.376 0.098 1.00 0.00 N ATOM 573 CA THR A 37 -1.808 -3.454 1.082 1.00 0.00 C ATOM 574 C THR A 37 -1.244 -2.233 0.368 1.00 0.00 C ATOM 575 O THR A 37 -0.719 -2.347 -0.745 1.00 0.00 O ATOM 576 CB THR A 37 -0.704 -4.122 1.930 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.217 -5.312 2.541 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.188 -3.185 3.012 1.00 0.00 C ATOM 0 H THR A 37 -1.650 -4.982 -0.339 1.00 0.00 H new ATOM 0 HA THR A 37 -2.613 -3.155 1.754 1.00 0.00 H new ATOM 0 HB THR A 37 0.124 -4.368 1.266 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.236 -6.036 1.881 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.588 -3.688 3.589 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.227 -2.289 2.550 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.008 -2.906 3.673 1.00 0.00 H new ATOM 586 N CYS A 38 -1.388 -1.070 0.979 1.00 0.00 N ATOM 587 CA CYS A 38 -0.842 0.144 0.408 1.00 0.00 C ATOM 588 C CYS A 38 0.635 0.251 0.728 1.00 0.00 C ATOM 589 O CYS A 38 1.045 0.069 1.875 1.00 0.00 O ATOM 590 CB CYS A 38 -1.577 1.370 0.940 1.00 0.00 C ATOM 591 SG CYS A 38 -0.783 2.948 0.496 1.00 0.00 S ATOM 0 H CYS A 38 -1.876 -0.943 1.866 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.973 0.103 -0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.597 1.366 0.556 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.644 1.300 2.026 1.00 0.00 H new ATOM 596 N CYS A 39 1.430 0.523 -0.284 1.00 0.00 N ATOM 597 CA CYS A 39 2.852 0.698 -0.095 1.00 0.00 C ATOM 598 C CYS A 39 3.252 2.121 -0.431 1.00 0.00 C ATOM 599 O CYS A 39 3.202 2.535 -1.591 1.00 0.00 O ATOM 600 CB CYS A 39 3.625 -0.302 -0.948 1.00 0.00 C ATOM 601 SG CYS A 39 3.310 -2.036 -0.490 1.00 0.00 S ATOM 0 H CYS A 39 1.114 0.628 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 39 3.097 0.512 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.360 -0.156 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.692 -0.098 -0.857 1.00 0.00 H new ATOM 606 N VAL A 40 3.624 2.868 0.598 1.00 0.00 N ATOM 607 CA VAL A 40 4.031 4.255 0.446 1.00 0.00 C ATOM 608 C VAL A 40 5.280 4.534 1.275 1.00 0.00 C ATOM 609 O VAL A 40 5.342 4.079 2.435 1.00 0.00 O ATOM 610 CB VAL A 40 2.905 5.229 0.855 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.821 5.272 -0.205 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.298 4.815 2.175 1.00 0.00 C ATOM 613 OXT VAL A 40 6.199 5.207 0.766 1.00 0.00 O ATOM 0 H VAL A 40 3.652 2.529 1.560 1.00 0.00 H new ATOM 0 HA VAL A 40 4.251 4.417 -0.609 1.00 0.00 H new ATOM 0 HB VAL A 40 3.344 6.222 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.038 5.964 0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.249 5.606 -1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.396 4.276 -0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.506 5.513 2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.882 3.812 2.085 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.067 4.821 2.947 1.00 0.00 H new