USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 28 SER OG : rot -37:sc= 1.22 USER MOD Set 1.2: A 62 ASN : amide:sc= 1.06 K(o=2.3,f=1) USER MOD Set 2.1: A 16 LYS NZ :NH3+ -146:sc= 0.174 (180deg=0) USER MOD Set 2.2: A 18 TYR OH : rot 152:sc= -0.548 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.00626 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0397 USER MOD Single : A 8 ASN : amide:sc= -0.773 K(o=-0.77,f=-0.17) USER MOD Single : A 9 THR OG1 : rot -97:sc= 0.692 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0232 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc=-0.00733 X(o=-0.0073,f=-0.38) USER MOD Single : A 38 SER OG : rot -170:sc= -0.0938 USER MOD Single : A 39 GLN : amide:sc= -0.346 K(o=-0.35,f=-2.9!) USER MOD Single : A 43 SER OG : rot 180:sc= 0.083 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0.976 (180deg=0.966) USER MOD Single : A 65 ASN : amide:sc= -0.0318 X(o=-0.032,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 14.920 6.468 1.899 1.00 0.00 N ATOM 15 CA ALA A 2 13.590 6.504 1.318 1.00 0.00 C ATOM 16 C ALA A 2 13.466 5.443 0.236 1.00 0.00 C ATOM 17 O ALA A 2 14.288 5.373 -0.678 1.00 0.00 O ATOM 18 CB ALA A 2 13.295 7.885 0.760 1.00 0.00 C ATOM 0 HA ALA A 2 12.857 6.290 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.294 7.897 0.328 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.353 8.621 1.562 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.026 8.130 -0.011 1.00 0.00 H new ATOM 24 N THR A 3 12.449 4.608 0.354 1.00 0.00 N ATOM 25 CA THR A 3 12.254 3.503 -0.565 1.00 0.00 C ATOM 26 C THR A 3 11.499 3.941 -1.821 1.00 0.00 C ATOM 27 O THR A 3 10.375 4.445 -1.738 1.00 0.00 O ATOM 28 CB THR A 3 11.490 2.367 0.137 1.00 0.00 C ATOM 29 OG1 THR A 3 11.719 2.437 1.556 1.00 0.00 O ATOM 30 CG2 THR A 3 11.929 1.009 -0.381 1.00 0.00 C ATOM 0 H THR A 3 11.740 4.676 1.084 1.00 0.00 H new ATOM 0 HA THR A 3 13.237 3.147 -0.874 1.00 0.00 H new ATOM 0 HB THR A 3 10.428 2.488 -0.075 1.00 0.00 H new ATOM 0 HG1 THR A 3 11.231 1.714 2.002 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.372 0.226 0.133 1.00 0.00 H new ATOM 0 HG22 THR A 3 11.736 0.948 -1.452 1.00 0.00 H new ATOM 0 HG23 THR A 3 12.995 0.877 -0.197 1.00 0.00 H new ATOM 38 N THR A 4 12.126 3.758 -2.978 1.00 0.00 N ATOM 39 CA THR A 4 11.507 4.080 -4.254 1.00 0.00 C ATOM 40 C THR A 4 10.546 2.972 -4.665 1.00 0.00 C ATOM 41 O THR A 4 10.963 1.867 -5.014 1.00 0.00 O ATOM 42 CB THR A 4 12.572 4.274 -5.347 1.00 0.00 C ATOM 43 OG1 THR A 4 13.845 4.533 -4.735 1.00 0.00 O ATOM 44 CG2 THR A 4 12.204 5.426 -6.271 1.00 0.00 C ATOM 0 H THR A 4 13.072 3.384 -3.056 1.00 0.00 H new ATOM 0 HA THR A 4 10.955 5.013 -4.137 1.00 0.00 H new ATOM 0 HB THR A 4 12.626 3.362 -5.942 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.524 4.655 -5.431 1.00 0.00 H new ATOM 0 HG21 THR A 4 12.974 5.541 -7.034 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.247 5.217 -6.750 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.127 6.346 -5.692 1.00 0.00 H new ATOM 52 N ILE A 5 9.260 3.277 -4.620 1.00 0.00 N ATOM 53 CA ILE A 5 8.227 2.267 -4.780 1.00 0.00 C ATOM 54 C ILE A 5 7.787 2.101 -6.231 1.00 0.00 C ATOM 55 O ILE A 5 7.563 3.075 -6.949 1.00 0.00 O ATOM 56 CB ILE A 5 7.001 2.597 -3.902 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.392 2.495 -2.422 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.834 1.667 -4.232 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.227 2.228 -1.497 1.00 0.00 C ATOM 0 H ILE A 5 8.905 4.222 -4.473 1.00 0.00 H new ATOM 0 HA ILE A 5 8.666 1.323 -4.458 1.00 0.00 H new ATOM 0 HB ILE A 5 6.674 3.616 -4.108 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.126 1.698 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.878 3.423 -2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.980 1.917 -3.602 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.559 1.786 -5.280 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.129 0.634 -4.050 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.585 2.170 -0.469 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.501 3.037 -1.583 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.754 1.285 -1.771 1.00 0.00 H new ATOM 71 N GLY A 6 7.686 0.847 -6.649 1.00 0.00 N ATOM 72 CA GLY A 6 7.083 0.513 -7.921 1.00 0.00 C ATOM 73 C GLY A 6 5.940 -0.464 -7.718 1.00 0.00 C ATOM 74 O GLY A 6 5.839 -1.064 -6.650 1.00 0.00 O ATOM 0 H GLY A 6 8.018 0.042 -6.117 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.716 1.417 -8.407 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.831 0.077 -8.583 1.00 0.00 H new ATOM 78 N PRO A 7 5.058 -0.648 -8.709 1.00 0.00 N ATOM 79 CA PRO A 7 3.886 -1.526 -8.577 1.00 0.00 C ATOM 80 C PRO A 7 4.253 -3.005 -8.438 1.00 0.00 C ATOM 81 O PRO A 7 3.419 -3.826 -8.059 1.00 0.00 O ATOM 82 CB PRO A 7 3.114 -1.290 -9.877 1.00 0.00 C ATOM 83 CG PRO A 7 4.134 -0.793 -10.838 1.00 0.00 C ATOM 84 CD PRO A 7 5.109 0.002 -10.024 1.00 0.00 C ATOM 0 HA PRO A 7 3.320 -1.297 -7.674 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.649 -2.209 -10.234 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.315 -0.562 -9.736 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.631 -1.621 -11.344 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.675 -0.176 -11.611 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.111 -0.032 -10.451 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.822 1.052 -9.965 1.00 0.00 H new ATOM 92 N ASN A 8 5.504 -3.338 -8.728 1.00 0.00 N ATOM 93 CA ASN A 8 5.944 -4.730 -8.708 1.00 0.00 C ATOM 94 C ASN A 8 6.621 -5.076 -7.386 1.00 0.00 C ATOM 95 O ASN A 8 7.366 -6.052 -7.292 1.00 0.00 O ATOM 96 CB ASN A 8 6.897 -5.002 -9.874 1.00 0.00 C ATOM 97 CG ASN A 8 6.757 -6.407 -10.437 1.00 0.00 C ATOM 98 OD1 ASN A 8 7.751 -7.071 -10.726 1.00 0.00 O ATOM 99 ND2 ASN A 8 5.527 -6.862 -10.616 1.00 0.00 N ATOM 0 H ASN A 8 6.231 -2.668 -8.979 1.00 0.00 H new ATOM 0 HA ASN A 8 5.062 -5.362 -8.813 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.709 -4.278 -10.667 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.924 -4.850 -9.541 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.379 -7.793 -11.006 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.727 -6.282 -10.364 1.00 0.00 H new ATOM 106 N THR A 9 6.366 -4.271 -6.363 1.00 0.00 N ATOM 107 CA THR A 9 6.918 -4.525 -5.041 1.00 0.00 C ATOM 108 C THR A 9 6.145 -5.644 -4.350 1.00 0.00 C ATOM 109 O THR A 9 6.700 -6.684 -3.994 1.00 0.00 O ATOM 110 CB THR A 9 6.861 -3.261 -4.166 1.00 0.00 C ATOM 111 OG1 THR A 9 5.696 -2.496 -4.501 1.00 0.00 O ATOM 112 CG2 THR A 9 8.107 -2.411 -4.355 1.00 0.00 C ATOM 0 H THR A 9 5.781 -3.438 -6.424 1.00 0.00 H new ATOM 0 HA THR A 9 7.959 -4.821 -5.169 1.00 0.00 H new ATOM 0 HB THR A 9 6.811 -3.567 -3.121 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.942 -1.781 -5.124 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.041 -1.524 -3.725 1.00 0.00 H new ATOM 0 HG22 THR A 9 8.988 -2.989 -4.076 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.187 -2.109 -5.399 1.00 0.00 H new ATOM 120 N CYS A 10 4.855 -5.417 -4.174 1.00 0.00 N ATOM 121 CA CYS A 10 3.983 -6.393 -3.548 1.00 0.00 C ATOM 122 C CYS A 10 3.314 -7.259 -4.605 1.00 0.00 C ATOM 123 O CYS A 10 2.566 -6.763 -5.445 1.00 0.00 O ATOM 124 CB CYS A 10 2.939 -5.682 -2.689 1.00 0.00 C ATOM 125 SG CYS A 10 3.658 -4.519 -1.486 1.00 0.00 S ATOM 0 H CYS A 10 4.386 -4.557 -4.459 1.00 0.00 H new ATOM 0 HA CYS A 10 4.578 -7.042 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.252 -5.141 -3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.351 -6.428 -2.154 1.00 0.00 H new ATOM 130 N SER A 11 3.602 -8.552 -4.563 1.00 0.00 N ATOM 131 CA SER A 11 3.087 -9.491 -5.547 1.00 0.00 C ATOM 132 C SER A 11 3.087 -10.900 -4.969 1.00 0.00 C ATOM 133 O SER A 11 3.061 -11.886 -5.703 1.00 0.00 O ATOM 134 CB SER A 11 3.933 -9.440 -6.822 1.00 0.00 C ATOM 135 OG SER A 11 3.801 -8.190 -7.478 1.00 0.00 O ATOM 0 H SER A 11 4.195 -8.977 -3.850 1.00 0.00 H new ATOM 0 HA SER A 11 2.064 -9.213 -5.799 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.980 -9.614 -6.574 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.628 -10.241 -7.496 1.00 0.00 H new ATOM 0 HG SER A 11 4.353 -8.185 -8.288 1.00 0.00 H new ATOM 141 N ILE A 12 3.108 -10.981 -3.644 1.00 0.00 N ATOM 142 CA ILE A 12 3.095 -12.261 -2.955 1.00 0.00 C ATOM 143 C ILE A 12 1.681 -12.800 -2.954 1.00 0.00 C ATOM 144 O ILE A 12 1.388 -13.844 -3.529 1.00 0.00 O ATOM 145 CB ILE A 12 3.571 -12.118 -1.497 1.00 0.00 C ATOM 146 CG1 ILE A 12 4.732 -11.125 -1.402 1.00 0.00 C ATOM 147 CG2 ILE A 12 3.963 -13.472 -0.933 1.00 0.00 C ATOM 148 CD1 ILE A 12 4.889 -10.506 -0.030 1.00 0.00 C ATOM 0 H ILE A 12 3.134 -10.171 -3.025 1.00 0.00 H new ATOM 0 HA ILE A 12 3.772 -12.939 -3.475 1.00 0.00 H new ATOM 0 HB ILE A 12 2.747 -11.727 -0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.658 -11.634 -1.670 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.582 -10.332 -2.134 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.297 -13.354 0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.103 -14.141 -0.961 1.00 0.00 H new ATOM 0 HG23 ILE A 12 4.771 -13.895 -1.530 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.731 -9.813 -0.037 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.978 -9.968 0.233 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.071 -11.291 0.704 1.00 0.00 H new ATOM 160 N ASP A 13 0.814 -12.060 -2.299 1.00 0.00 N ATOM 161 CA ASP A 13 -0.610 -12.297 -2.366 1.00 0.00 C ATOM 162 C ASP A 13 -1.199 -11.307 -3.356 1.00 0.00 C ATOM 163 O ASP A 13 -0.455 -10.672 -4.107 1.00 0.00 O ATOM 164 CB ASP A 13 -1.230 -12.095 -0.983 1.00 0.00 C ATOM 165 CG ASP A 13 -2.464 -12.940 -0.746 1.00 0.00 C ATOM 166 OD1 ASP A 13 -3.353 -12.973 -1.622 1.00 0.00 O ATOM 167 OD2 ASP A 13 -2.560 -13.560 0.334 1.00 0.00 O ATOM 0 H ASP A 13 1.078 -11.275 -1.704 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.817 -13.318 -2.688 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.486 -12.331 -0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.490 -11.044 -0.860 1.00 0.00 H new ATOM 172 N ASP A 14 -2.507 -11.143 -3.347 1.00 0.00 N ATOM 173 CA ASP A 14 -3.138 -10.106 -4.150 1.00 0.00 C ATOM 174 C ASP A 14 -3.011 -8.764 -3.430 1.00 0.00 C ATOM 175 O ASP A 14 -3.983 -8.021 -3.279 1.00 0.00 O ATOM 176 CB ASP A 14 -4.608 -10.446 -4.410 1.00 0.00 C ATOM 177 CG ASP A 14 -5.197 -9.678 -5.581 1.00 0.00 C ATOM 178 OD1 ASP A 14 -4.525 -8.771 -6.116 1.00 0.00 O ATOM 179 OD2 ASP A 14 -6.351 -9.972 -5.962 1.00 0.00 O ATOM 0 H ASP A 14 -3.153 -11.709 -2.797 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.636 -10.042 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.700 -11.515 -4.601 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.189 -10.232 -3.513 1.00 0.00 H new ATOM 184 N TYR A 15 -1.799 -8.479 -2.975 1.00 0.00 N ATOM 185 CA TYR A 15 -1.518 -7.281 -2.201 1.00 0.00 C ATOM 186 C TYR A 15 -1.105 -6.137 -3.114 1.00 0.00 C ATOM 187 O TYR A 15 -0.748 -6.353 -4.274 1.00 0.00 O ATOM 188 CB TYR A 15 -0.394 -7.554 -1.200 1.00 0.00 C ATOM 189 CG TYR A 15 -0.806 -8.377 0.000 1.00 0.00 C ATOM 190 CD1 TYR A 15 -2.115 -8.371 0.465 1.00 0.00 C ATOM 191 CD2 TYR A 15 0.125 -9.161 0.669 1.00 0.00 C ATOM 192 CE1 TYR A 15 -2.482 -9.121 1.567 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.236 -9.914 1.768 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.538 -9.891 2.212 1.00 0.00 C ATOM 195 OH TYR A 15 -1.894 -10.639 3.309 1.00 0.00 O ATOM 0 H TYR A 15 -0.984 -9.072 -3.133 1.00 0.00 H new ATOM 0 HA TYR A 15 -2.426 -7.001 -1.667 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.417 -8.068 -1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.004 -6.601 -0.851 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.857 -7.772 -0.042 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.148 -9.182 0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.502 -9.104 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.500 -10.518 2.277 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.110 -11.123 3.643 1.00 0.00 H new ATOM 205 N LYS A 16 -1.150 -4.928 -2.583 1.00 0.00 N ATOM 206 CA LYS A 16 -0.667 -3.757 -3.292 1.00 0.00 C ATOM 207 C LYS A 16 0.222 -2.942 -2.359 1.00 0.00 C ATOM 208 O LYS A 16 0.015 -2.950 -1.143 1.00 0.00 O ATOM 209 CB LYS A 16 -1.832 -2.896 -3.807 1.00 0.00 C ATOM 210 CG LYS A 16 -3.173 -3.202 -3.158 1.00 0.00 C ATOM 211 CD LYS A 16 -4.327 -2.920 -4.110 1.00 0.00 C ATOM 212 CE LYS A 16 -4.459 -1.432 -4.409 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.869 -0.968 -4.305 1.00 0.00 N ATOM 0 H LYS A 16 -1.520 -4.731 -1.653 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.092 -4.083 -4.159 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.593 -1.846 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.923 -3.036 -4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.200 -4.247 -2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.288 -2.601 -2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.173 -3.466 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.256 -3.288 -3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.838 -0.866 -3.715 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.083 -1.228 -5.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.041 -0.220 -5.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.511 -1.766 -4.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.042 -0.594 -3.350 1.00 0.00 H new ATOM 227 N PRO A 17 1.236 -2.257 -2.902 1.00 0.00 N ATOM 228 CA PRO A 17 2.150 -1.439 -2.102 1.00 0.00 C ATOM 229 C PRO A 17 1.459 -0.214 -1.514 1.00 0.00 C ATOM 230 O PRO A 17 0.891 0.605 -2.241 1.00 0.00 O ATOM 231 CB PRO A 17 3.230 -1.020 -3.103 1.00 0.00 C ATOM 232 CG PRO A 17 2.571 -1.104 -4.436 1.00 0.00 C ATOM 233 CD PRO A 17 1.577 -2.227 -4.336 1.00 0.00 C ATOM 0 HA PRO A 17 2.542 -1.985 -1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.585 -0.009 -2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.096 -1.679 -3.048 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.076 -0.166 -4.686 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.302 -1.298 -5.221 1.00 0.00 H new ATOM 0 HD2 PRO A 17 0.698 -2.042 -4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.005 -3.173 -4.667 1.00 0.00 H new ATOM 241 N TYR A 18 1.494 -0.097 -0.197 1.00 0.00 N ATOM 242 CA TYR A 18 0.879 1.026 0.480 1.00 0.00 C ATOM 243 C TYR A 18 1.906 1.792 1.306 1.00 0.00 C ATOM 244 O TYR A 18 2.652 1.204 2.095 1.00 0.00 O ATOM 245 CB TYR A 18 -0.259 0.542 1.378 1.00 0.00 C ATOM 246 CG TYR A 18 -1.549 0.278 0.636 1.00 0.00 C ATOM 247 CD1 TYR A 18 -2.279 1.320 0.079 1.00 0.00 C ATOM 248 CD2 TYR A 18 -2.042 -1.012 0.500 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.461 1.084 -0.597 1.00 0.00 C ATOM 250 CE2 TYR A 18 -3.222 -1.258 -0.174 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.930 -0.206 -0.718 1.00 0.00 C ATOM 252 OH TYR A 18 -5.108 -0.448 -1.392 1.00 0.00 O ATOM 0 H TYR A 18 1.944 -0.770 0.424 1.00 0.00 H new ATOM 0 HA TYR A 18 0.475 1.699 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.053 -0.372 1.883 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.441 1.288 2.152 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.916 2.333 0.176 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.493 -1.838 0.929 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -4.014 1.906 -1.028 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.589 -2.269 -0.275 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.086 -1.349 -1.777 1.00 0.00 H new ATOM 262 N CYS A 19 1.950 3.100 1.106 1.00 0.00 N ATOM 263 CA CYS A 19 2.820 3.966 1.886 1.00 0.00 C ATOM 264 C CYS A 19 2.073 4.473 3.109 1.00 0.00 C ATOM 265 O CYS A 19 1.506 5.565 3.096 1.00 0.00 O ATOM 266 CB CYS A 19 3.308 5.144 1.040 1.00 0.00 C ATOM 267 SG CYS A 19 4.135 4.657 -0.508 1.00 0.00 S ATOM 0 H CYS A 19 1.390 3.587 0.406 1.00 0.00 H new ATOM 0 HA CYS A 19 3.690 3.393 2.207 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.457 5.782 0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.998 5.743 1.635 1.00 0.00 H new ATOM 272 N CYS A 20 2.069 3.666 4.158 1.00 0.00 N ATOM 273 CA CYS A 20 1.331 3.980 5.372 1.00 0.00 C ATOM 274 C CYS A 20 2.069 5.024 6.196 1.00 0.00 C ATOM 275 O CYS A 20 3.099 4.735 6.804 1.00 0.00 O ATOM 276 CB CYS A 20 1.103 2.711 6.198 1.00 0.00 C ATOM 277 SG CYS A 20 0.306 1.362 5.269 1.00 0.00 S ATOM 0 H CYS A 20 2.574 2.780 4.193 1.00 0.00 H new ATOM 0 HA CYS A 20 0.362 4.391 5.089 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.062 2.360 6.579 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.487 2.957 7.063 1.00 0.00 H new ATOM 282 N GLN A 21 1.539 6.243 6.198 1.00 0.00 N ATOM 283 CA GLN A 21 2.150 7.352 6.924 1.00 0.00 C ATOM 284 C GLN A 21 1.893 7.233 8.425 1.00 0.00 C ATOM 285 O GLN A 21 1.143 8.026 8.996 1.00 0.00 O ATOM 286 CB GLN A 21 1.616 8.690 6.402 1.00 0.00 C ATOM 287 CG GLN A 21 1.657 8.820 4.886 1.00 0.00 C ATOM 288 CD GLN A 21 3.044 9.139 4.363 1.00 0.00 C ATOM 289 OE1 GLN A 21 3.735 10.011 4.890 1.00 0.00 O ATOM 290 NE2 GLN A 21 3.462 8.435 3.321 1.00 0.00 N ATOM 0 H GLN A 21 0.682 6.489 5.702 1.00 0.00 H new ATOM 0 HA GLN A 21 3.226 7.311 6.758 1.00 0.00 H new ATOM 0 HB2 GLN A 21 0.588 8.817 6.740 1.00 0.00 H new ATOM 0 HB3 GLN A 21 2.198 9.499 6.842 1.00 0.00 H new ATOM 0 HG2 GLN A 21 1.309 7.890 4.436 1.00 0.00 H new ATOM 0 HG3 GLN A 21 0.966 9.603 4.574 1.00 0.00 H new ATOM 0 HE21 GLN A 21 2.859 7.721 2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.387 8.607 2.927 1.00 0.00 H new ATOM 366 N SER A 28 -5.776 3.274 12.580 1.00 0.00 N ATOM 367 CA SER A 28 -5.742 3.157 11.137 1.00 0.00 C ATOM 368 C SER A 28 -4.605 3.999 10.566 1.00 0.00 C ATOM 369 O SER A 28 -4.478 5.188 10.871 1.00 0.00 O ATOM 370 CB SER A 28 -7.085 3.597 10.555 1.00 0.00 C ATOM 371 OG SER A 28 -8.134 3.361 11.483 1.00 0.00 O ATOM 0 HA SER A 28 -5.565 2.117 10.864 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.048 4.657 10.302 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.282 3.055 9.630 1.00 0.00 H new ATOM 0 HG SER A 28 -7.960 2.527 11.968 1.00 0.00 H new ATOM 377 N LEU A 29 -3.772 3.371 9.754 1.00 0.00 N ATOM 378 CA LEU A 29 -2.634 4.048 9.163 1.00 0.00 C ATOM 379 C LEU A 29 -3.025 4.684 7.840 1.00 0.00 C ATOM 380 O LEU A 29 -3.896 4.173 7.128 1.00 0.00 O ATOM 381 CB LEU A 29 -1.474 3.072 8.947 1.00 0.00 C ATOM 382 CG LEU A 29 -1.631 1.707 9.618 1.00 0.00 C ATOM 383 CD1 LEU A 29 -1.486 0.596 8.594 1.00 0.00 C ATOM 384 CD2 LEU A 29 -0.610 1.541 10.733 1.00 0.00 C ATOM 0 H LEU A 29 -3.864 2.390 9.489 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.310 4.829 9.851 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.346 2.918 7.876 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.558 3.535 9.315 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.628 1.648 10.054 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.600 -0.370 9.086 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.253 0.705 7.827 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.500 0.653 8.132 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.736 0.564 11.199 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.396 1.619 10.320 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -0.757 2.321 11.480 1.00 0.00 H new ATOM 396 N GLY A 30 -2.391 5.803 7.519 1.00 0.00 N ATOM 397 CA GLY A 30 -2.666 6.472 6.265 1.00 0.00 C ATOM 398 C GLY A 30 -1.921 5.834 5.112 1.00 0.00 C ATOM 399 O GLY A 30 -0.904 6.353 4.654 1.00 0.00 O ATOM 0 H GLY A 30 -1.691 6.259 8.105 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.737 6.444 6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.384 7.522 6.344 1.00 0.00 H new ATOM 403 N CYS A 31 -2.414 4.692 4.663 1.00 0.00 N ATOM 404 CA CYS A 31 -1.792 3.957 3.576 1.00 0.00 C ATOM 405 C CYS A 31 -2.301 4.432 2.223 1.00 0.00 C ATOM 406 O CYS A 31 -3.390 4.058 1.788 1.00 0.00 O ATOM 407 CB CYS A 31 -2.061 2.462 3.731 1.00 0.00 C ATOM 408 SG CYS A 31 -1.671 1.806 5.382 1.00 0.00 S ATOM 0 H CYS A 31 -3.253 4.250 5.040 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.719 4.141 3.621 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.111 2.268 3.513 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -1.476 1.919 2.988 1.00 0.00 H new ATOM 413 N VAL A 32 -1.526 5.279 1.573 1.00 0.00 N ATOM 414 CA VAL A 32 -1.811 5.661 0.199 1.00 0.00 C ATOM 415 C VAL A 32 -1.112 4.691 -0.742 1.00 0.00 C ATOM 416 O VAL A 32 -0.088 4.112 -0.377 1.00 0.00 O ATOM 417 CB VAL A 32 -1.353 7.103 -0.114 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.362 8.111 0.413 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.031 7.371 0.462 1.00 0.00 C ATOM 0 H VAL A 32 -0.695 5.716 1.971 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.891 5.623 0.059 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.293 7.213 -1.197 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.022 9.121 0.183 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.329 7.938 -0.058 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.459 7.998 1.493 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.331 8.393 0.228 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.007 7.238 1.544 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.747 6.674 0.027 1.00 0.00 H new ATOM 429 N VAL A 33 -1.670 4.487 -1.931 1.00 0.00 N ATOM 430 CA VAL A 33 -1.043 3.605 -2.910 1.00 0.00 C ATOM 431 C VAL A 33 0.360 4.096 -3.226 1.00 0.00 C ATOM 432 O VAL A 33 0.555 5.284 -3.503 1.00 0.00 O ATOM 433 CB VAL A 33 -1.860 3.511 -4.220 1.00 0.00 C ATOM 434 CG1 VAL A 33 -1.090 2.751 -5.298 1.00 0.00 C ATOM 435 CG2 VAL A 33 -3.201 2.847 -3.962 1.00 0.00 C ATOM 0 H VAL A 33 -2.544 4.914 -2.238 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.003 2.609 -2.469 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.033 4.525 -4.581 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.690 2.701 -6.207 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.154 3.268 -5.509 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.876 1.741 -4.949 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.763 2.789 -4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.040 1.842 -3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.763 3.433 -3.235 1.00 0.00 H new ATOM 445 N GLY A 34 1.326 3.185 -3.151 1.00 0.00 N ATOM 446 CA GLY A 34 2.705 3.520 -3.435 1.00 0.00 C ATOM 447 C GLY A 34 2.843 4.293 -4.725 1.00 0.00 C ATOM 448 O GLY A 34 2.355 3.858 -5.769 1.00 0.00 O ATOM 0 H GLY A 34 1.172 2.210 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.112 4.109 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.296 2.606 -3.495 1.00 0.00 H new ATOM 452 N VAL A 35 3.497 5.439 -4.653 1.00 0.00 N ATOM 453 CA VAL A 35 3.648 6.291 -5.817 1.00 0.00 C ATOM 454 C VAL A 35 4.739 5.734 -6.713 1.00 0.00 C ATOM 455 O VAL A 35 5.910 5.689 -6.333 1.00 0.00 O ATOM 456 CB VAL A 35 3.978 7.754 -5.439 1.00 0.00 C ATOM 457 CG1 VAL A 35 2.864 8.684 -5.893 1.00 0.00 C ATOM 458 CG2 VAL A 35 4.215 7.902 -3.941 1.00 0.00 C ATOM 0 H VAL A 35 3.930 5.799 -3.803 1.00 0.00 H new ATOM 0 HA VAL A 35 2.694 6.301 -6.343 1.00 0.00 H new ATOM 0 HB VAL A 35 4.899 8.030 -5.952 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.112 9.710 -5.619 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.750 8.615 -6.975 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.930 8.396 -5.411 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.444 8.942 -3.710 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.319 7.599 -3.399 1.00 0.00 H new ATOM 0 HG23 VAL A 35 5.051 7.271 -3.641 1.00 0.00 H new ATOM 468 N ILE A 36 4.335 5.294 -7.896 1.00 0.00 N ATOM 469 CA ILE A 36 5.223 4.589 -8.806 1.00 0.00 C ATOM 470 C ILE A 36 6.402 5.459 -9.219 1.00 0.00 C ATOM 471 O ILE A 36 6.242 6.449 -9.935 1.00 0.00 O ATOM 472 CB ILE A 36 4.473 4.115 -10.071 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.169 3.382 -9.707 1.00 0.00 C ATOM 474 CG2 ILE A 36 5.370 3.219 -10.912 1.00 0.00 C ATOM 475 CD1 ILE A 36 3.286 2.440 -8.525 1.00 0.00 C ATOM 0 H ILE A 36 3.386 5.415 -8.250 1.00 0.00 H new ATOM 0 HA ILE A 36 5.597 3.718 -8.267 1.00 0.00 H new ATOM 0 HB ILE A 36 4.208 4.996 -10.655 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.399 4.123 -9.490 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.831 2.816 -10.575 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.829 2.893 -11.800 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.259 3.773 -11.213 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.666 2.348 -10.327 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.321 1.967 -8.340 1.00 0.00 H new ATOM 0 HD12 ILE A 36 4.030 1.674 -8.743 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.591 3.001 -7.642 1.00 0.00 H new ATOM 487 N GLY A 37 7.579 5.095 -8.739 1.00 0.00 N ATOM 488 CA GLY A 37 8.782 5.813 -9.096 1.00 0.00 C ATOM 489 C GLY A 37 9.102 6.904 -8.100 1.00 0.00 C ATOM 490 O GLY A 37 9.984 7.732 -8.331 1.00 0.00 O ATOM 0 H GLY A 37 7.723 4.310 -8.104 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.618 5.116 -9.152 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.664 6.250 -10.088 1.00 0.00 H new ATOM 494 N SER A 38 8.381 6.908 -6.992 1.00 0.00 N ATOM 495 CA SER A 38 8.590 7.899 -5.957 1.00 0.00 C ATOM 496 C SER A 38 9.159 7.253 -4.702 1.00 0.00 C ATOM 497 O SER A 38 8.919 6.073 -4.428 1.00 0.00 O ATOM 498 CB SER A 38 7.275 8.601 -5.627 1.00 0.00 C ATOM 499 OG SER A 38 6.788 9.335 -6.740 1.00 0.00 O ATOM 0 H SER A 38 7.644 6.233 -6.788 1.00 0.00 H new ATOM 0 HA SER A 38 9.305 8.634 -6.326 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.533 7.863 -5.323 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.421 9.273 -4.781 1.00 0.00 H new ATOM 0 HG SER A 38 6.037 9.897 -6.458 1.00 0.00 H new ATOM 505 N GLN A 39 9.921 8.026 -3.952 1.00 0.00 N ATOM 506 CA GLN A 39 10.464 7.569 -2.688 1.00 0.00 C ATOM 507 C GLN A 39 9.455 7.812 -1.576 1.00 0.00 C ATOM 508 O GLN A 39 9.139 8.957 -1.258 1.00 0.00 O ATOM 509 CB GLN A 39 11.768 8.297 -2.372 1.00 0.00 C ATOM 510 CG GLN A 39 12.944 7.829 -3.212 1.00 0.00 C ATOM 511 CD GLN A 39 13.682 8.973 -3.874 1.00 0.00 C ATOM 512 OE1 GLN A 39 13.223 10.118 -3.868 1.00 0.00 O ATOM 513 NE2 GLN A 39 14.833 8.674 -4.453 1.00 0.00 N ATOM 0 H GLN A 39 10.179 8.981 -4.199 1.00 0.00 H new ATOM 0 HA GLN A 39 10.670 6.501 -2.762 1.00 0.00 H new ATOM 0 HB2 GLN A 39 11.624 9.366 -2.527 1.00 0.00 H new ATOM 0 HB3 GLN A 39 12.007 8.157 -1.318 1.00 0.00 H new ATOM 0 HG2 GLN A 39 13.637 7.272 -2.581 1.00 0.00 H new ATOM 0 HG3 GLN A 39 12.587 7.141 -3.978 1.00 0.00 H new ATOM 0 HE21 GLN A 39 15.178 7.714 -4.436 1.00 0.00 H new ATOM 0 HE22 GLN A 39 15.375 9.403 -4.916 1.00 0.00 H new ATOM 522 N CYS A 40 8.943 6.741 -0.999 1.00 0.00 N ATOM 523 CA CYS A 40 7.975 6.853 0.078 1.00 0.00 C ATOM 524 C CYS A 40 8.687 6.830 1.420 1.00 0.00 C ATOM 525 O CYS A 40 9.421 5.890 1.728 1.00 0.00 O ATOM 526 CB CYS A 40 6.943 5.723 -0.007 1.00 0.00 C ATOM 527 SG CYS A 40 5.413 6.189 -0.885 1.00 0.00 S ATOM 0 H CYS A 40 9.181 5.783 -1.257 1.00 0.00 H new ATOM 0 HA CYS A 40 7.447 7.801 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 40 7.394 4.868 -0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 40 6.688 5.400 1.002 1.00 0.00 H new ATOM 532 N GLY A 41 8.476 7.869 2.214 1.00 0.00 N ATOM 533 CA GLY A 41 9.148 7.977 3.493 1.00 0.00 C ATOM 534 C GLY A 41 8.322 7.396 4.617 1.00 0.00 C ATOM 535 O GLY A 41 8.183 8.005 5.676 1.00 0.00 O ATOM 0 H GLY A 41 7.849 8.643 1.994 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.107 7.461 3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.361 9.025 3.704 1.00 0.00 H new ATOM 539 N ALA A 42 7.763 6.221 4.383 1.00 0.00 N ATOM 540 CA ALA A 42 6.954 5.550 5.377 1.00 0.00 C ATOM 541 C ALA A 42 7.215 4.054 5.323 1.00 0.00 C ATOM 542 O ALA A 42 8.046 3.597 4.536 1.00 0.00 O ATOM 543 CB ALA A 42 5.483 5.853 5.143 1.00 0.00 C ATOM 0 H ALA A 42 7.858 5.711 3.505 1.00 0.00 H new ATOM 0 HA ALA A 42 7.222 5.914 6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.882 5.343 5.896 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.317 6.928 5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.193 5.505 4.152 1.00 0.00 H new ATOM 549 N SER A 43 6.517 3.298 6.154 1.00 0.00 N ATOM 550 CA SER A 43 6.654 1.853 6.149 1.00 0.00 C ATOM 551 C SER A 43 6.006 1.265 4.895 1.00 0.00 C ATOM 552 O SER A 43 4.831 1.523 4.613 1.00 0.00 O ATOM 553 CB SER A 43 6.019 1.271 7.411 1.00 0.00 C ATOM 554 OG SER A 43 5.809 2.285 8.387 1.00 0.00 O ATOM 0 H SER A 43 5.852 3.660 6.838 1.00 0.00 H new ATOM 0 HA SER A 43 7.712 1.592 6.138 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.069 0.799 7.161 1.00 0.00 H new ATOM 0 HB3 SER A 43 6.663 0.493 7.821 1.00 0.00 H new ATOM 0 HG SER A 43 5.400 1.891 9.186 1.00 0.00 H new ATOM 560 N VAL A 44 6.774 0.487 4.144 1.00 0.00 N ATOM 561 CA VAL A 44 6.278 -0.124 2.922 1.00 0.00 C ATOM 562 C VAL A 44 5.445 -1.351 3.262 1.00 0.00 C ATOM 563 O VAL A 44 5.981 -2.435 3.505 1.00 0.00 O ATOM 564 CB VAL A 44 7.431 -0.532 1.978 1.00 0.00 C ATOM 565 CG1 VAL A 44 6.890 -0.946 0.616 1.00 0.00 C ATOM 566 CG2 VAL A 44 8.443 0.600 1.837 1.00 0.00 C ATOM 0 H VAL A 44 7.745 0.265 4.362 1.00 0.00 H new ATOM 0 HA VAL A 44 5.664 0.615 2.407 1.00 0.00 H new ATOM 0 HB VAL A 44 7.942 -1.389 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.718 -1.229 -0.034 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.215 -1.794 0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.349 -0.111 0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.245 0.289 1.168 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.949 1.481 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.859 0.840 2.815 1.00 0.00 H new ATOM 576 N LYS A 45 4.134 -1.172 3.299 1.00 0.00 N ATOM 577 CA LYS A 45 3.234 -2.231 3.716 1.00 0.00 C ATOM 578 C LYS A 45 2.506 -2.829 2.524 1.00 0.00 C ATOM 579 O LYS A 45 1.862 -2.118 1.752 1.00 0.00 O ATOM 580 CB LYS A 45 2.224 -1.700 4.735 1.00 0.00 C ATOM 581 CG LYS A 45 2.856 -1.216 6.031 1.00 0.00 C ATOM 582 CD LYS A 45 3.314 -2.376 6.896 1.00 0.00 C ATOM 583 CE LYS A 45 4.829 -2.475 6.932 1.00 0.00 C ATOM 584 NZ LYS A 45 5.300 -3.478 7.920 1.00 0.00 N ATOM 0 H LYS A 45 3.670 -0.300 3.044 1.00 0.00 H new ATOM 0 HA LYS A 45 3.830 -3.016 4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 45 1.666 -0.879 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 45 1.505 -2.487 4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.706 -0.573 5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.137 -0.611 6.583 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.932 -2.250 7.909 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.896 -3.306 6.511 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.198 -2.741 5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.250 -1.500 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.339 -3.512 7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.971 -3.211 8.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.920 -4.414 7.672 1.00 0.00 H new ATOM 598 N CYS A 46 2.629 -4.137 2.370 1.00 0.00 N ATOM 599 CA CYS A 46 1.886 -4.860 1.353 1.00 0.00 C ATOM 600 C CYS A 46 0.537 -5.268 1.916 1.00 0.00 C ATOM 601 O CYS A 46 0.399 -6.344 2.503 1.00 0.00 O ATOM 602 CB CYS A 46 2.663 -6.096 0.898 1.00 0.00 C ATOM 603 SG CYS A 46 4.229 -5.715 0.050 1.00 0.00 S ATOM 0 H CYS A 46 3.240 -4.722 2.940 1.00 0.00 H new ATOM 0 HA CYS A 46 1.740 -4.213 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.874 -6.720 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.033 -6.683 0.230 1.00 0.00 H new ATOM 608 N CYS A 47 -0.446 -4.401 1.756 1.00 0.00 N ATOM 609 CA CYS A 47 -1.754 -4.627 2.344 1.00 0.00 C ATOM 610 C CYS A 47 -2.803 -4.907 1.279 1.00 0.00 C ATOM 611 O CYS A 47 -2.555 -4.745 0.080 1.00 0.00 O ATOM 612 CB CYS A 47 -2.178 -3.416 3.178 1.00 0.00 C ATOM 613 SG CYS A 47 -0.931 -2.868 4.388 1.00 0.00 S ATOM 0 H CYS A 47 -0.364 -3.534 1.224 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.678 -5.503 2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -2.405 -2.588 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -3.100 -3.658 3.707 1.00 0.00 H new ATOM 618 N LYS A 48 -3.965 -5.339 1.733 1.00 0.00 N ATOM 619 CA LYS A 48 -5.095 -5.584 0.867 1.00 0.00 C ATOM 620 C LYS A 48 -6.156 -4.515 1.103 1.00 0.00 C ATOM 621 O LYS A 48 -6.364 -4.079 2.235 1.00 0.00 O ATOM 622 CB LYS A 48 -5.662 -6.982 1.149 1.00 0.00 C ATOM 623 CG LYS A 48 -6.863 -7.356 0.294 1.00 0.00 C ATOM 624 CD LYS A 48 -6.445 -7.877 -1.069 1.00 0.00 C ATOM 625 CE LYS A 48 -6.780 -6.873 -2.161 1.00 0.00 C ATOM 626 NZ LYS A 48 -6.737 -7.478 -3.519 1.00 0.00 N ATOM 0 H LYS A 48 -4.149 -5.530 2.718 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.780 -5.539 -0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.875 -7.719 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.947 -7.040 2.200 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.453 -8.115 0.808 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -7.505 -6.484 0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.374 -8.080 -1.072 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.949 -8.822 -1.272 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.773 -6.462 -1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.077 -6.041 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.021 -6.769 -4.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.770 -7.802 -3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.389 -8.287 -3.559 1.00 0.00 H new ATOM 640 N ASP A 49 -6.803 -4.075 0.038 1.00 0.00 N ATOM 641 CA ASP A 49 -7.883 -3.105 0.153 1.00 0.00 C ATOM 642 C ASP A 49 -9.206 -3.822 0.381 1.00 0.00 C ATOM 643 O ASP A 49 -10.169 -3.640 -0.365 1.00 0.00 O ATOM 644 CB ASP A 49 -7.963 -2.222 -1.100 1.00 0.00 C ATOM 645 CG ASP A 49 -8.079 -3.019 -2.385 1.00 0.00 C ATOM 646 OD1 ASP A 49 -7.160 -3.809 -2.685 1.00 0.00 O ATOM 647 OD2 ASP A 49 -9.077 -2.840 -3.114 1.00 0.00 O ATOM 0 H ASP A 49 -6.601 -4.372 -0.917 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.677 -2.461 1.008 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -8.822 -1.557 -1.014 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.075 -1.591 -1.150 1.00 0.00 H new ATOM 761 N LEU A 59 -6.290 5.447 1.966 1.00 0.00 N ATOM 762 CA LEU A 59 -6.839 4.207 2.492 1.00 0.00 C ATOM 763 C LEU A 59 -6.418 4.015 3.943 1.00 0.00 C ATOM 764 O LEU A 59 -5.246 3.775 4.238 1.00 0.00 O ATOM 765 CB LEU A 59 -6.383 3.014 1.646 1.00 0.00 C ATOM 766 CG LEU A 59 -7.505 2.247 0.944 1.00 0.00 C ATOM 767 CD1 LEU A 59 -7.283 2.244 -0.560 1.00 0.00 C ATOM 768 CD2 LEU A 59 -7.587 0.824 1.477 1.00 0.00 C ATOM 0 HA LEU A 59 -7.926 4.267 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.681 3.371 0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.837 2.322 2.287 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.452 2.746 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -8.089 1.695 -1.046 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.270 3.270 -0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.330 1.765 -0.786 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.390 0.291 0.968 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.641 0.313 1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -7.789 0.848 2.548 1.00 0.00 H new ATOM 780 N ILE A 60 -7.376 4.134 4.849 1.00 0.00 N ATOM 781 CA ILE A 60 -7.096 4.000 6.271 1.00 0.00 C ATOM 782 C ILE A 60 -7.171 2.544 6.706 1.00 0.00 C ATOM 783 O ILE A 60 -8.167 2.102 7.282 1.00 0.00 O ATOM 784 CB ILE A 60 -8.060 4.839 7.135 1.00 0.00 C ATOM 785 CG1 ILE A 60 -9.295 5.264 6.333 1.00 0.00 C ATOM 786 CG2 ILE A 60 -7.336 6.056 7.688 1.00 0.00 C ATOM 787 CD1 ILE A 60 -10.588 4.672 6.852 1.00 0.00 C ATOM 0 H ILE A 60 -8.353 4.323 4.626 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.084 4.375 6.424 1.00 0.00 H new ATOM 0 HB ILE A 60 -8.401 4.222 7.966 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -9.371 6.351 6.348 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -9.162 4.968 5.292 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.024 6.643 8.297 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.495 5.732 8.301 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.969 6.667 6.863 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -11.419 5.016 6.236 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.532 3.584 6.811 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -10.745 4.989 7.883 1.00 0.00 H new ATOM 799 N ILE A 61 -6.119 1.800 6.417 1.00 0.00 N ATOM 800 CA ILE A 61 -6.046 0.398 6.803 1.00 0.00 C ATOM 801 C ILE A 61 -5.736 0.286 8.293 1.00 0.00 C ATOM 802 O ILE A 61 -4.802 0.914 8.786 1.00 0.00 O ATOM 803 CB ILE A 61 -4.973 -0.354 5.979 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.410 -0.448 4.516 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.712 -1.748 6.544 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.259 -0.411 3.535 1.00 0.00 C ATOM 0 H ILE A 61 -5.300 2.142 5.915 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.012 -0.063 6.599 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.042 0.209 6.041 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -5.970 -1.372 4.372 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -6.091 0.374 4.296 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -3.954 -2.248 5.942 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.361 -1.664 7.573 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -5.634 -2.328 6.521 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.645 -0.482 2.518 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.712 0.525 3.651 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -3.589 -1.249 3.728 1.00 0.00 H new ATOM 818 N ASN A 62 -6.524 -0.507 9.006 1.00 0.00 N ATOM 819 CA ASN A 62 -6.360 -0.646 10.454 1.00 0.00 C ATOM 820 C ASN A 62 -5.264 -1.656 10.797 1.00 0.00 C ATOM 821 O ASN A 62 -5.432 -2.484 11.696 1.00 0.00 O ATOM 822 CB ASN A 62 -7.682 -1.065 11.107 1.00 0.00 C ATOM 823 CG ASN A 62 -7.913 -0.385 12.446 1.00 0.00 C ATOM 824 OD1 ASN A 62 -7.928 0.843 12.542 1.00 0.00 O ATOM 825 ND2 ASN A 62 -8.103 -1.177 13.488 1.00 0.00 N ATOM 0 H ASN A 62 -7.282 -1.064 8.611 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.061 0.326 10.847 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.507 -0.826 10.435 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.687 -2.146 11.247 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.269 -0.775 14.411 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.083 -2.190 13.369 1.00 0.00 H new ATOM 832 N ALA A 63 -4.153 -1.579 10.059 1.00 0.00 N ATOM 833 CA ALA A 63 -2.957 -2.407 10.283 1.00 0.00 C ATOM 834 C ALA A 63 -3.164 -3.879 9.901 1.00 0.00 C ATOM 835 O ALA A 63 -2.405 -4.432 9.107 1.00 0.00 O ATOM 836 CB ALA A 63 -2.476 -2.293 11.729 1.00 0.00 C ATOM 0 H ALA A 63 -4.054 -0.931 9.277 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.186 -2.015 9.619 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.591 -2.914 11.868 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.229 -1.255 11.949 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -3.265 -2.629 12.402 1.00 0.00 H new ATOM 842 N ALA A 64 -4.192 -4.504 10.454 1.00 0.00 N ATOM 843 CA ALA A 64 -4.410 -5.937 10.274 1.00 0.00 C ATOM 844 C ALA A 64 -5.049 -6.265 8.923 1.00 0.00 C ATOM 845 O ALA A 64 -6.134 -6.843 8.859 1.00 0.00 O ATOM 846 CB ALA A 64 -5.261 -6.479 11.414 1.00 0.00 C ATOM 0 H ALA A 64 -4.893 -4.042 11.034 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.434 -6.422 10.287 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.420 -7.548 11.273 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -4.750 -6.310 12.362 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.224 -5.968 11.424 1.00 0.00 H new ATOM 852 N ASN A 65 -4.374 -5.893 7.846 1.00 0.00 N ATOM 853 CA ASN A 65 -4.814 -6.257 6.501 1.00 0.00 C ATOM 854 C ASN A 65 -3.610 -6.386 5.582 1.00 0.00 C ATOM 855 O ASN A 65 -3.710 -6.219 4.369 1.00 0.00 O ATOM 856 CB ASN A 65 -5.800 -5.225 5.940 1.00 0.00 C ATOM 857 CG ASN A 65 -7.050 -5.871 5.369 1.00 0.00 C ATOM 858 OD1 ASN A 65 -7.174 -6.057 4.161 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.989 -6.214 6.237 1.00 0.00 N ATOM 0 H ASN A 65 -3.518 -5.339 7.874 1.00 0.00 H new ATOM 0 HA ASN A 65 -5.330 -7.216 6.558 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -6.082 -4.529 6.730 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.308 -4.641 5.162 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -8.852 -6.649 5.910 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -7.850 -6.043 7.233 1.00 0.00 H new ATOM 866 N CYS A 66 -2.465 -6.680 6.178 1.00 0.00 N ATOM 867 CA CYS A 66 -1.226 -6.837 5.435 1.00 0.00 C ATOM 868 C CYS A 66 -0.482 -8.070 5.933 1.00 0.00 C ATOM 869 O CYS A 66 -0.935 -8.732 6.867 1.00 0.00 O ATOM 870 CB CYS A 66 -0.342 -5.594 5.592 1.00 0.00 C ATOM 871 SG CYS A 66 -1.250 -4.065 5.997 1.00 0.00 S ATOM 0 H CYS A 66 -2.369 -6.816 7.184 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.464 -6.960 4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.393 -5.783 6.375 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.211 -5.438 4.666 1.00 0.00 H new ATOM 876 N VAL A 67 0.651 -8.381 5.309 1.00 0.00 N ATOM 877 CA VAL A 67 1.467 -9.515 5.735 1.00 0.00 C ATOM 878 C VAL A 67 2.069 -9.255 7.115 1.00 0.00 C ATOM 879 O VAL A 67 1.822 -10.006 8.062 1.00 0.00 O ATOM 880 CB VAL A 67 2.607 -9.826 4.738 1.00 0.00 C ATOM 881 CG1 VAL A 67 2.375 -11.167 4.059 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.756 -8.718 3.700 1.00 0.00 C ATOM 0 H VAL A 67 1.024 -7.867 4.511 1.00 0.00 H new ATOM 0 HA VAL A 67 0.803 -10.379 5.774 1.00 0.00 H new ATOM 0 HB VAL A 67 3.537 -9.880 5.304 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.188 -11.367 3.361 1.00 0.00 H new ATOM 0 HG12 VAL A 67 2.340 -11.955 4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 67 1.430 -11.142 3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.566 -8.968 3.015 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.826 -8.616 3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 67 2.983 -7.777 4.202 1.00 0.00 H new