USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 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 6 SER OG : rot -30:sc= 0.668 USER MOD Set 1.2: A 8 LYS NZ :NH3+ 177:sc= 0.752 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0.128 K(o=0.13,f=-3.2!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.214 K(o=0.21,f=-0.43) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.749 K(o=0.75,f=-0.92) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 170:sc= -1.43! USER MOD Single : A 24 THR OG1 : rot 150:sc= 1.8 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.628 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 38:sc= 1.32! USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 140:sc= 0.557 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 CYS SG : rot -160:sc= -1.24 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 2.508 3.001 10.258 1.00 2.16 N ATOM 88 CA SER A 6 1.061 3.045 10.000 1.00 2.03 C ATOM 89 C SER A 6 0.747 3.837 8.722 1.00 1.64 C ATOM 90 O SER A 6 1.513 4.714 8.320 1.00 1.60 O ATOM 91 CB SER A 6 0.289 3.578 11.218 1.00 2.48 C ATOM 92 OG SER A 6 0.604 4.927 11.528 1.00 2.63 O ATOM 0 HA SER A 6 0.720 2.023 9.833 1.00 2.03 H new ATOM 0 HB2 SER A 6 -0.781 3.495 11.028 1.00 2.48 H new ATOM 0 HB3 SER A 6 0.508 2.952 12.083 1.00 2.48 H new ATOM 0 HG SER A 6 1.529 5.116 11.264 1.00 2.63 H new ATOM 98 N HIS A 7 -0.378 3.542 8.071 1.00 1.54 N ATOM 99 CA HIS A 7 -0.727 4.003 6.716 1.00 1.31 C ATOM 100 C HIS A 7 -0.607 5.517 6.484 1.00 1.32 C ATOM 101 O HIS A 7 0.044 5.953 5.532 1.00 1.49 O ATOM 102 CB HIS A 7 -2.145 3.512 6.392 1.00 1.60 C ATOM 103 CG HIS A 7 -3.278 4.070 7.223 1.00 2.03 C ATOM 104 ND1 HIS A 7 -3.208 4.493 8.556 1.00 2.40 N ATOM 105 CD2 HIS A 7 -4.565 4.183 6.793 1.00 2.68 C ATOM 106 CE1 HIS A 7 -4.460 4.846 8.892 1.00 2.79 C ATOM 107 NE2 HIS A 7 -5.289 4.675 7.853 1.00 3.03 N ATOM 0 H HIS A 7 -1.102 2.954 8.483 1.00 1.54 H new ATOM 0 HA HIS A 7 0.012 3.575 6.039 1.00 1.31 H new ATOM 0 HB2 HIS A 7 -2.350 3.739 5.346 1.00 1.60 H new ATOM 0 HB3 HIS A 7 -2.157 2.427 6.491 1.00 1.60 H new ATOM 0 HD2 HIS A 7 -4.943 3.935 5.812 1.00 2.68 H new ATOM 0 HE1 HIS A 7 -4.757 5.215 9.863 1.00 2.79 H new ATOM 0 HE2 HIS A 7 -6.289 4.876 7.849 1.00 3.03 H new ATOM 115 N LYS A 8 -1.197 6.326 7.367 1.00 1.63 N ATOM 116 CA LYS A 8 -1.176 7.796 7.279 1.00 1.88 C ATOM 117 C LYS A 8 0.206 8.393 7.550 1.00 1.89 C ATOM 118 O LYS A 8 0.574 9.388 6.935 1.00 1.93 O ATOM 119 CB LYS A 8 -2.296 8.431 8.131 1.00 2.52 C ATOM 120 CG LYS A 8 -2.036 8.606 9.642 1.00 2.91 C ATOM 121 CD LYS A 8 -1.924 7.294 10.427 1.00 4.08 C ATOM 122 CE LYS A 8 -1.786 7.596 11.922 1.00 5.31 C ATOM 123 NZ LYS A 8 -1.698 6.349 12.713 1.00 7.06 N ATOM 0 H LYS A 8 -1.711 5.978 8.176 1.00 1.63 H new ATOM 0 HA LYS A 8 -1.391 8.054 6.242 1.00 1.88 H new ATOM 0 HB2 LYS A 8 -2.520 9.413 7.713 1.00 2.52 H new ATOM 0 HB3 LYS A 8 -3.193 7.823 8.013 1.00 2.52 H new ATOM 0 HG2 LYS A 8 -1.115 9.174 9.775 1.00 2.91 H new ATOM 0 HG3 LYS A 8 -2.842 9.202 10.069 1.00 2.91 H new ATOM 0 HD2 LYS A 8 -2.805 6.677 10.251 1.00 4.08 H new ATOM 0 HD3 LYS A 8 -1.062 6.724 10.080 1.00 4.08 H new ATOM 0 HE2 LYS A 8 -0.896 8.202 12.093 1.00 5.31 H new ATOM 0 HE3 LYS A 8 -2.641 8.183 12.258 1.00 5.31 H new ATOM 0 HZ1 LYS A 8 -1.554 6.584 13.716 1.00 7.06 H new ATOM 0 HZ2 LYS A 8 -2.580 5.808 12.607 1.00 7.06 H new ATOM 0 HZ3 LYS A 8 -0.898 5.778 12.373 1.00 7.06 H new ATOM 137 N ASP A 9 1.010 7.754 8.396 1.00 2.00 N ATOM 138 CA ASP A 9 2.396 8.154 8.661 1.00 2.23 C ATOM 139 C ASP A 9 3.310 7.794 7.471 1.00 1.91 C ATOM 140 O ASP A 9 4.158 8.591 7.059 1.00 2.17 O ATOM 141 CB ASP A 9 2.823 7.478 9.973 1.00 2.68 C ATOM 142 CG ASP A 9 4.195 7.909 10.491 1.00 3.04 C ATOM 143 OD1 ASP A 9 4.567 9.098 10.346 1.00 3.69 O ATOM 144 OD2 ASP A 9 4.913 7.051 11.060 1.00 3.93 O ATOM 0 H ASP A 9 0.717 6.933 8.925 1.00 2.00 H new ATOM 0 HA ASP A 9 2.481 9.235 8.773 1.00 2.23 H new ATOM 0 HB2 ASP A 9 2.076 7.693 10.737 1.00 2.68 H new ATOM 0 HB3 ASP A 9 2.827 6.398 9.826 1.00 2.68 H new ATOM 149 N ALA A 10 3.058 6.637 6.851 1.00 1.49 N ATOM 150 CA ALA A 10 3.688 6.146 5.624 1.00 1.34 C ATOM 151 C ALA A 10 3.249 6.871 4.336 1.00 1.24 C ATOM 152 O ALA A 10 3.747 6.554 3.256 1.00 1.37 O ATOM 153 CB ALA A 10 3.378 4.650 5.523 1.00 1.35 C ATOM 0 H ALA A 10 2.368 5.980 7.215 1.00 1.49 H new ATOM 0 HA ALA A 10 4.757 6.346 5.698 1.00 1.34 H new ATOM 0 HB1 ALA A 10 3.832 4.245 4.619 1.00 1.35 H new ATOM 0 HB2 ALA A 10 3.783 4.135 6.394 1.00 1.35 H new ATOM 0 HB3 ALA A 10 2.299 4.504 5.484 1.00 1.35 H new ATOM 159 N GLY A 11 2.311 7.819 4.413 1.00 1.41 N ATOM 160 CA GLY A 11 1.843 8.581 3.256 1.00 1.88 C ATOM 161 C GLY A 11 1.060 7.762 2.230 1.00 1.53 C ATOM 162 O GLY A 11 1.261 7.935 1.024 1.00 1.54 O ATOM 0 H GLY A 11 1.853 8.080 5.286 1.00 1.41 H new ATOM 0 HA2 GLY A 11 1.213 9.398 3.606 1.00 1.88 H new ATOM 0 HA3 GLY A 11 2.704 9.031 2.762 1.00 1.88 H new ATOM 166 N TYR A 12 0.189 6.856 2.696 1.00 1.45 N ATOM 167 CA TYR A 12 -0.744 6.144 1.818 1.00 1.25 C ATOM 168 C TYR A 12 -1.697 7.112 1.091 1.00 1.29 C ATOM 169 O TYR A 12 -2.001 8.205 1.587 1.00 1.64 O ATOM 170 CB TYR A 12 -1.479 5.006 2.553 1.00 1.33 C ATOM 171 CG TYR A 12 -2.896 5.322 3.005 1.00 1.77 C ATOM 172 CD1 TYR A 12 -3.133 6.319 3.971 1.00 1.91 C ATOM 173 CD2 TYR A 12 -3.986 4.649 2.417 1.00 3.14 C ATOM 174 CE1 TYR A 12 -4.452 6.666 4.323 1.00 2.36 C ATOM 175 CE2 TYR A 12 -5.307 4.978 2.778 1.00 3.72 C ATOM 176 CZ TYR A 12 -5.542 5.998 3.724 1.00 3.01 C ATOM 177 OH TYR A 12 -6.812 6.361 4.043 1.00 3.70 O ATOM 0 H TYR A 12 0.113 6.600 3.680 1.00 1.45 H new ATOM 0 HA TYR A 12 -0.153 5.660 1.040 1.00 1.25 H new ATOM 0 HB2 TYR A 12 -1.512 4.136 1.897 1.00 1.33 H new ATOM 0 HB3 TYR A 12 -0.892 4.724 3.427 1.00 1.33 H new ATOM 0 HD1 TYR A 12 -2.301 6.819 4.444 1.00 1.91 H new ATOM 0 HD2 TYR A 12 -3.807 3.876 1.685 1.00 3.14 H new ATOM 0 HE1 TYR A 12 -4.630 7.443 5.051 1.00 2.36 H new ATOM 0 HE2 TYR A 12 -6.138 4.451 2.332 1.00 3.72 H new ATOM 0 HH TYR A 12 -7.446 5.805 3.544 1.00 3.70 H new ATOM 187 N GLN A 13 -2.143 6.720 -0.101 1.00 1.10 N ATOM 188 CA GLN A 13 -2.939 7.555 -1.007 1.00 1.29 C ATOM 189 C GLN A 13 -4.067 6.757 -1.687 1.00 1.09 C ATOM 190 O GLN A 13 -4.254 5.570 -1.417 1.00 1.47 O ATOM 191 CB GLN A 13 -1.979 8.263 -1.984 1.00 1.84 C ATOM 192 CG GLN A 13 -1.302 7.286 -2.952 1.00 2.47 C ATOM 193 CD GLN A 13 -0.192 7.899 -3.791 1.00 3.56 C ATOM 194 OE1 GLN A 13 0.481 8.852 -3.417 1.00 3.52 O ATOM 195 NE2 GLN A 13 0.050 7.366 -4.965 1.00 5.20 N ATOM 0 H GLN A 13 -1.958 5.790 -0.476 1.00 1.10 H new ATOM 0 HA GLN A 13 -3.469 8.325 -0.446 1.00 1.29 H new ATOM 0 HB2 GLN A 13 -2.531 9.010 -2.554 1.00 1.84 H new ATOM 0 HB3 GLN A 13 -1.215 8.795 -1.417 1.00 1.84 H new ATOM 0 HG2 GLN A 13 -0.891 6.454 -2.380 1.00 2.47 H new ATOM 0 HG3 GLN A 13 -2.058 6.872 -3.619 1.00 2.47 H new ATOM 0 HE21 GLN A 13 -0.503 6.572 -5.288 1.00 5.20 H new ATOM 0 HE22 GLN A 13 0.791 7.745 -5.554 1.00 5.20 H new ATOM 204 N GLU A 14 -4.872 7.421 -2.520 1.00 1.29 N ATOM 205 CA GLU A 14 -6.156 6.899 -3.026 1.00 1.27 C ATOM 206 C GLU A 14 -6.081 6.299 -4.446 1.00 1.42 C ATOM 207 O GLU A 14 -6.974 5.543 -4.845 1.00 1.88 O ATOM 208 CB GLU A 14 -7.176 8.047 -2.914 1.00 1.85 C ATOM 209 CG GLU A 14 -8.650 7.648 -3.083 1.00 2.22 C ATOM 210 CD GLU A 14 -9.583 8.757 -2.571 1.00 2.92 C ATOM 211 OE1 GLU A 14 -9.439 9.169 -1.392 1.00 3.87 O ATOM 212 OE2 GLU A 14 -10.467 9.224 -3.332 1.00 3.32 O ATOM 0 H GLU A 14 -4.651 8.353 -2.871 1.00 1.29 H new ATOM 0 HA GLU A 14 -6.464 6.046 -2.421 1.00 1.27 H new ATOM 0 HB2 GLU A 14 -7.056 8.521 -1.940 1.00 1.85 H new ATOM 0 HB3 GLU A 14 -6.934 8.798 -3.666 1.00 1.85 H new ATOM 0 HG2 GLU A 14 -8.858 7.449 -4.134 1.00 2.22 H new ATOM 0 HG3 GLU A 14 -8.845 6.724 -2.539 1.00 2.22 H new ATOM 219 N SER A 15 -5.017 6.600 -5.196 1.00 1.61 N ATOM 220 CA SER A 15 -4.745 6.074 -6.544 1.00 2.23 C ATOM 221 C SER A 15 -3.231 5.927 -6.808 1.00 1.97 C ATOM 222 O SER A 15 -2.443 6.629 -6.158 1.00 2.02 O ATOM 223 CB SER A 15 -5.401 6.977 -7.597 1.00 3.09 C ATOM 224 OG SER A 15 -4.834 8.273 -7.582 1.00 2.83 O ATOM 0 H SER A 15 -4.292 7.240 -4.872 1.00 1.61 H new ATOM 0 HA SER A 15 -5.177 5.076 -6.612 1.00 2.23 H new ATOM 0 HB2 SER A 15 -5.279 6.535 -8.586 1.00 3.09 H new ATOM 0 HB3 SER A 15 -6.472 7.043 -7.407 1.00 3.09 H new ATOM 0 HG SER A 15 -5.268 8.828 -8.263 1.00 2.83 H new ATOM 230 N PRO A 16 -2.784 5.066 -7.750 1.00 1.82 N ATOM 231 CA PRO A 16 -1.389 4.614 -7.806 1.00 1.69 C ATOM 232 C PRO A 16 -0.371 5.707 -8.169 1.00 1.54 C ATOM 233 O PRO A 16 -0.719 6.801 -8.622 1.00 1.53 O ATOM 234 CB PRO A 16 -1.355 3.462 -8.820 1.00 1.85 C ATOM 235 CG PRO A 16 -2.802 2.990 -8.917 1.00 1.89 C ATOM 236 CD PRO A 16 -3.592 4.270 -8.670 1.00 1.89 C ATOM 0 HA PRO A 16 -1.080 4.302 -6.808 1.00 1.69 H new ATOM 0 HB2 PRO A 16 -0.982 3.797 -9.788 1.00 1.85 H new ATOM 0 HB3 PRO A 16 -0.698 2.659 -8.486 1.00 1.85 H new ATOM 0 HG2 PRO A 16 -3.023 2.561 -9.894 1.00 1.89 H new ATOM 0 HG3 PRO A 16 -3.029 2.225 -8.174 1.00 1.89 H new ATOM 0 HD2 PRO A 16 -3.767 4.807 -9.602 1.00 1.89 H new ATOM 0 HD3 PRO A 16 -4.570 4.049 -8.241 1.00 1.89 H new ATOM 244 N ASN A 17 0.916 5.403 -8.000 1.00 1.65 N ATOM 245 CA ASN A 17 2.039 6.247 -8.407 1.00 1.87 C ATOM 246 C ASN A 17 2.669 5.706 -9.705 1.00 2.08 C ATOM 247 O ASN A 17 3.668 4.983 -9.665 1.00 2.84 O ATOM 248 CB ASN A 17 3.023 6.340 -7.225 1.00 2.14 C ATOM 249 CG ASN A 17 4.182 7.284 -7.488 1.00 2.76 C ATOM 250 OD1 ASN A 17 4.161 8.101 -8.400 1.00 3.44 O ATOM 251 ND2 ASN A 17 5.198 7.235 -6.667 1.00 3.23 N ATOM 0 H ASN A 17 1.215 4.532 -7.561 1.00 1.65 H new ATOM 0 HA ASN A 17 1.713 7.260 -8.644 1.00 1.87 H new ATOM 0 HB2 ASN A 17 2.485 6.673 -6.338 1.00 2.14 H new ATOM 0 HB3 ASN A 17 3.414 5.346 -7.006 1.00 2.14 H new ATOM 0 HD21 ASN A 17 5.980 7.880 -6.784 1.00 3.23 H new ATOM 0 HD22 ASN A 17 5.209 6.552 -5.909 1.00 3.23 H new ATOM 258 N GLY A 18 2.062 6.006 -10.859 1.00 2.13 N ATOM 259 CA GLY A 18 2.478 5.436 -12.146 1.00 2.32 C ATOM 260 C GLY A 18 2.319 3.913 -12.145 1.00 2.28 C ATOM 261 O GLY A 18 1.201 3.407 -12.002 1.00 2.98 O ATOM 0 H GLY A 18 1.272 6.648 -10.927 1.00 2.13 H new ATOM 0 HA2 GLY A 18 1.881 5.868 -12.950 1.00 2.32 H new ATOM 0 HA3 GLY A 18 3.517 5.697 -12.345 1.00 2.32 H new ATOM 265 N ALA A 19 3.435 3.186 -12.243 1.00 2.01 N ATOM 266 CA ALA A 19 3.483 1.724 -12.159 1.00 2.14 C ATOM 267 C ALA A 19 3.360 1.147 -10.725 1.00 1.83 C ATOM 268 O ALA A 19 3.095 -0.050 -10.572 1.00 2.18 O ATOM 269 CB ALA A 19 4.794 1.281 -12.821 1.00 2.57 C ATOM 0 H ALA A 19 4.352 3.608 -12.386 1.00 2.01 H new ATOM 0 HA ALA A 19 2.608 1.327 -12.673 1.00 2.14 H new ATOM 0 HB1 ALA A 19 4.873 0.195 -12.781 1.00 2.57 H new ATOM 0 HB2 ALA A 19 4.805 1.608 -13.861 1.00 2.57 H new ATOM 0 HB3 ALA A 19 5.637 1.725 -12.292 1.00 2.57 H new ATOM 275 N LYS A 20 3.554 1.958 -9.669 1.00 1.54 N ATOM 276 CA LYS A 20 3.580 1.486 -8.269 1.00 1.37 C ATOM 277 C LYS A 20 2.208 1.604 -7.593 1.00 1.30 C ATOM 278 O LYS A 20 1.677 2.706 -7.447 1.00 1.77 O ATOM 279 CB LYS A 20 4.668 2.198 -7.443 1.00 1.81 C ATOM 280 CG LYS A 20 6.066 2.139 -8.075 1.00 2.26 C ATOM 281 CD LYS A 20 7.159 2.618 -7.106 1.00 2.74 C ATOM 282 CE LYS A 20 8.482 2.883 -7.839 1.00 3.51 C ATOM 283 NZ LYS A 20 8.527 4.256 -8.392 1.00 4.85 N ATOM 0 H LYS A 20 3.698 2.964 -9.761 1.00 1.54 H new ATOM 0 HA LYS A 20 3.834 0.427 -8.305 1.00 1.37 H new ATOM 0 HB2 LYS A 20 4.384 3.242 -7.309 1.00 1.81 H new ATOM 0 HB3 LYS A 20 4.709 1.749 -6.451 1.00 1.81 H new ATOM 0 HG2 LYS A 20 6.280 1.116 -8.386 1.00 2.26 H new ATOM 0 HG3 LYS A 20 6.083 2.755 -8.974 1.00 2.26 H new ATOM 0 HD2 LYS A 20 6.830 3.529 -6.606 1.00 2.74 H new ATOM 0 HD3 LYS A 20 7.315 1.867 -6.331 1.00 2.74 H new ATOM 0 HE2 LYS A 20 9.316 2.738 -7.152 1.00 3.51 H new ATOM 0 HE3 LYS A 20 8.604 2.160 -8.645 1.00 3.51 H new ATOM 0 HZ1 LYS A 20 9.433 4.404 -8.881 1.00 4.85 H new ATOM 0 HZ2 LYS A 20 7.745 4.385 -9.065 1.00 4.85 H new ATOM 0 HZ3 LYS A 20 8.435 4.945 -7.618 1.00 4.85 H new ATOM 297 N ARG A 21 1.665 0.473 -7.134 1.00 1.01 N ATOM 298 CA ARG A 21 0.409 0.331 -6.369 1.00 1.05 C ATOM 299 C ARG A 21 0.602 -0.578 -5.153 1.00 0.84 C ATOM 300 O ARG A 21 1.672 -1.171 -4.989 1.00 0.90 O ATOM 301 CB ARG A 21 -0.724 -0.137 -7.306 1.00 1.36 C ATOM 302 CG ARG A 21 -0.874 -1.666 -7.469 1.00 1.41 C ATOM 303 CD ARG A 21 -1.992 -2.003 -8.471 1.00 1.98 C ATOM 304 NE ARG A 21 -1.682 -1.526 -9.831 1.00 2.21 N ATOM 305 CZ ARG A 21 -0.823 -2.052 -10.685 1.00 2.81 C ATOM 306 NH1 ARG A 21 -0.224 -3.187 -10.505 1.00 3.79 N ATOM 307 NH2 ARG A 21 -0.510 -1.424 -11.772 1.00 3.67 N ATOM 0 H ARG A 21 2.114 -0.429 -7.293 1.00 1.01 H new ATOM 0 HA ARG A 21 0.116 1.302 -5.969 1.00 1.05 H new ATOM 0 HB2 ARG A 21 -1.667 0.264 -6.933 1.00 1.36 H new ATOM 0 HB3 ARG A 21 -0.559 0.300 -8.291 1.00 1.36 H new ATOM 0 HG2 ARG A 21 0.068 -2.094 -7.812 1.00 1.41 H new ATOM 0 HG3 ARG A 21 -1.097 -2.119 -6.503 1.00 1.41 H new ATOM 0 HD2 ARG A 21 -2.146 -3.082 -8.492 1.00 1.98 H new ATOM 0 HD3 ARG A 21 -2.927 -1.554 -8.135 1.00 1.98 H new ATOM 0 HE ARG A 21 -2.187 -0.698 -10.147 1.00 2.21 H new ATOM 0 HH11 ARG A 21 -0.406 -3.732 -9.662 1.00 3.79 H new ATOM 0 HH12 ARG A 21 0.429 -3.536 -11.206 1.00 3.79 H new ATOM 0 HH21 ARG A 21 -0.928 -0.516 -11.974 1.00 3.67 H new ATOM 0 HH22 ARG A 21 0.154 -1.837 -12.426 1.00 3.67 H new ATOM 321 N CYS A 22 -0.440 -0.752 -4.344 1.00 0.88 N ATOM 322 CA CYS A 22 -0.497 -1.780 -3.303 1.00 0.83 C ATOM 323 C CYS A 22 -0.576 -3.199 -3.910 1.00 1.09 C ATOM 324 O CYS A 22 -1.645 -3.791 -4.072 1.00 2.03 O ATOM 325 CB CYS A 22 -1.659 -1.443 -2.376 1.00 0.91 C ATOM 326 SG CYS A 22 -1.309 0.017 -1.369 1.00 0.81 S ATOM 0 H CYS A 22 -1.281 -0.176 -4.392 1.00 0.88 H new ATOM 0 HA CYS A 22 0.421 -1.786 -2.716 1.00 0.83 H new ATOM 0 HB2 CYS A 22 -2.558 -1.270 -2.967 1.00 0.91 H new ATOM 0 HB3 CYS A 22 -1.864 -2.293 -1.725 1.00 0.91 H new ATOM 0 HG CYS A 22 -2.393 0.392 -0.757 1.00 0.81 H new ATOM 331 N GLY A 23 0.592 -3.703 -4.312 1.00 1.21 N ATOM 332 CA GLY A 23 0.783 -4.903 -5.138 1.00 1.49 C ATOM 333 C GLY A 23 2.071 -4.867 -5.976 1.00 1.59 C ATOM 334 O GLY A 23 2.654 -5.919 -6.251 1.00 2.01 O ATOM 0 H GLY A 23 1.478 -3.265 -4.059 1.00 1.21 H new ATOM 0 HA2 GLY A 23 0.803 -5.781 -4.492 1.00 1.49 H new ATOM 0 HA3 GLY A 23 -0.072 -5.017 -5.804 1.00 1.49 H new ATOM 338 N THR A 24 2.568 -3.666 -6.292 1.00 1.42 N ATOM 339 CA THR A 24 3.834 -3.394 -7.011 1.00 1.69 C ATOM 340 C THR A 24 4.715 -2.378 -6.265 1.00 1.70 C ATOM 341 O THR A 24 5.541 -1.688 -6.868 1.00 2.28 O ATOM 342 CB THR A 24 3.581 -2.942 -8.464 1.00 1.94 C ATOM 343 OG1 THR A 24 2.721 -1.827 -8.489 1.00 3.12 O ATOM 344 CG2 THR A 24 2.931 -4.033 -9.307 1.00 1.98 C ATOM 0 H THR A 24 2.078 -2.807 -6.043 1.00 1.42 H new ATOM 0 HA THR A 24 4.380 -4.337 -7.046 1.00 1.69 H new ATOM 0 HB THR A 24 4.559 -2.699 -8.880 1.00 1.94 H new ATOM 0 HG1 THR A 24 2.927 -1.272 -9.270 1.00 3.12 H new ATOM 0 HG21 THR A 24 2.774 -3.665 -10.321 1.00 1.98 H new ATOM 0 HG22 THR A 24 3.582 -4.907 -9.335 1.00 1.98 H new ATOM 0 HG23 THR A 24 1.972 -4.309 -8.869 1.00 1.98 H new ATOM 352 N CYS A 25 4.546 -2.275 -4.940 1.00 1.34 N ATOM 353 CA CYS A 25 5.379 -1.470 -4.051 1.00 1.37 C ATOM 354 C CYS A 25 6.723 -2.177 -3.820 1.00 1.63 C ATOM 355 O CYS A 25 7.707 -1.898 -4.508 1.00 3.05 O ATOM 356 CB CYS A 25 4.573 -1.167 -2.774 1.00 1.13 C ATOM 357 SG CYS A 25 4.225 -2.546 -1.631 1.00 0.73 S ATOM 0 H CYS A 25 3.801 -2.767 -4.447 1.00 1.34 H new ATOM 0 HA CYS A 25 5.638 -0.506 -4.489 1.00 1.37 H new ATOM 0 HB2 CYS A 25 5.108 -0.398 -2.216 1.00 1.13 H new ATOM 0 HB3 CYS A 25 3.619 -0.735 -3.076 1.00 1.13 H new ATOM 0 HG CYS A 25 3.542 -2.106 -0.616 1.00 0.73 H new ATOM 362 N ARG A 26 6.717 -3.158 -2.914 1.00 1.09 N ATOM 363 CA ARG A 26 7.753 -4.187 -2.747 1.00 1.35 C ATOM 364 C ARG A 26 7.249 -5.414 -1.980 1.00 1.51 C ATOM 365 O ARG A 26 7.424 -6.531 -2.469 1.00 2.40 O ATOM 366 CB ARG A 26 8.953 -3.538 -2.043 1.00 1.66 C ATOM 367 CG ARG A 26 10.105 -4.489 -1.728 1.00 2.43 C ATOM 368 CD ARG A 26 10.826 -4.953 -3.006 1.00 2.79 C ATOM 369 NE ARG A 26 11.874 -5.948 -2.726 1.00 3.46 N ATOM 370 CZ ARG A 26 12.618 -6.568 -3.628 1.00 3.91 C ATOM 371 NH1 ARG A 26 12.500 -6.389 -4.911 1.00 4.37 N ATOM 372 NH2 ARG A 26 13.520 -7.430 -3.279 1.00 4.80 N ATOM 0 H ARG A 26 5.955 -3.264 -2.244 1.00 1.09 H new ATOM 0 HA ARG A 26 8.046 -4.561 -3.728 1.00 1.35 H new ATOM 0 HB2 ARG A 26 9.330 -2.729 -2.670 1.00 1.66 H new ATOM 0 HB3 ARG A 26 8.609 -3.086 -1.112 1.00 1.66 H new ATOM 0 HG2 ARG A 26 10.817 -3.992 -1.069 1.00 2.43 H new ATOM 0 HG3 ARG A 26 9.724 -5.357 -1.190 1.00 2.43 H new ATOM 0 HD2 ARG A 26 10.098 -5.379 -3.697 1.00 2.79 H new ATOM 0 HD3 ARG A 26 11.270 -4.091 -3.503 1.00 2.79 H new ATOM 0 HE ARG A 26 12.042 -6.181 -1.747 1.00 3.46 H new ATOM 0 HH11 ARG A 26 11.802 -5.739 -5.273 1.00 4.37 H new ATOM 0 HH12 ARG A 26 13.105 -6.898 -5.555 1.00 4.37 H new ATOM 0 HH21 ARG A 26 13.668 -7.642 -2.292 1.00 4.80 H new ATOM 0 HH22 ARG A 26 14.082 -7.896 -3.991 1.00 4.80 H new ATOM 386 N GLN A 27 6.631 -5.231 -0.810 1.00 1.21 N ATOM 387 CA GLN A 27 6.173 -6.328 0.065 1.00 1.71 C ATOM 388 C GLN A 27 4.765 -6.106 0.649 1.00 1.43 C ATOM 389 O GLN A 27 4.477 -6.449 1.795 1.00 2.44 O ATOM 390 CB GLN A 27 7.248 -6.669 1.113 1.00 2.90 C ATOM 391 CG GLN A 27 7.176 -8.135 1.580 1.00 3.96 C ATOM 392 CD GLN A 27 8.376 -8.565 2.420 1.00 4.03 C ATOM 393 OE1 GLN A 27 9.350 -7.843 2.599 1.00 3.91 O ATOM 394 NE2 GLN A 27 8.381 -9.773 2.938 1.00 4.93 N ATOM 0 H GLN A 27 6.429 -4.305 -0.433 1.00 1.21 H new ATOM 0 HA GLN A 27 6.047 -7.214 -0.557 1.00 1.71 H new ATOM 0 HB2 GLN A 27 8.235 -6.473 0.693 1.00 2.90 H new ATOM 0 HB3 GLN A 27 7.132 -6.011 1.974 1.00 2.90 H new ATOM 0 HG2 GLN A 27 6.265 -8.279 2.161 1.00 3.96 H new ATOM 0 HG3 GLN A 27 7.103 -8.783 0.707 1.00 3.96 H new ATOM 0 HE21 GLN A 27 7.580 -10.390 2.801 1.00 4.93 H new ATOM 0 HE22 GLN A 27 9.185 -10.093 3.477 1.00 4.93 H new ATOM 403 N PHE A 28 3.859 -5.604 -0.193 1.00 0.85 N ATOM 404 CA PHE A 28 2.444 -5.992 -0.185 1.00 0.70 C ATOM 405 C PHE A 28 2.257 -7.486 0.173 1.00 0.81 C ATOM 406 O PHE A 28 3.051 -8.337 -0.248 1.00 1.47 O ATOM 407 CB PHE A 28 1.893 -5.713 -1.592 1.00 0.85 C ATOM 408 CG PHE A 28 0.605 -6.438 -1.919 1.00 0.75 C ATOM 409 CD1 PHE A 28 -0.631 -5.951 -1.457 1.00 1.89 C ATOM 410 CD2 PHE A 28 0.659 -7.627 -2.670 1.00 1.69 C ATOM 411 CE1 PHE A 28 -1.813 -6.655 -1.754 1.00 2.10 C ATOM 412 CE2 PHE A 28 -0.522 -8.317 -2.978 1.00 1.66 C ATOM 413 CZ PHE A 28 -1.755 -7.835 -2.515 1.00 1.16 C ATOM 0 H PHE A 28 4.087 -4.911 -0.906 1.00 0.85 H new ATOM 0 HA PHE A 28 1.910 -5.420 0.574 1.00 0.70 H new ATOM 0 HB2 PHE A 28 1.728 -4.641 -1.697 1.00 0.85 H new ATOM 0 HB3 PHE A 28 2.649 -5.993 -2.326 1.00 0.85 H new ATOM 0 HD1 PHE A 28 -0.673 -5.041 -0.877 1.00 1.89 H new ATOM 0 HD2 PHE A 28 1.611 -8.008 -3.009 1.00 1.69 H new ATOM 0 HE1 PHE A 28 -2.764 -6.289 -1.397 1.00 2.10 H new ATOM 0 HE2 PHE A 28 -0.482 -9.219 -3.571 1.00 1.66 H new ATOM 0 HZ PHE A 28 -2.663 -8.373 -2.744 1.00 1.16 H new ATOM 423 N ARG A 29 1.198 -7.818 0.924 1.00 0.73 N ATOM 424 CA ARG A 29 0.959 -9.157 1.487 1.00 0.80 C ATOM 425 C ARG A 29 -0.255 -9.825 0.802 1.00 0.86 C ATOM 426 O ARG A 29 -1.395 -9.582 1.205 1.00 0.89 O ATOM 427 CB ARG A 29 0.859 -9.017 3.021 1.00 0.84 C ATOM 428 CG ARG A 29 0.527 -10.345 3.701 1.00 1.29 C ATOM 429 CD ARG A 29 0.493 -10.260 5.233 1.00 1.98 C ATOM 430 NE ARG A 29 -0.154 -11.464 5.783 1.00 2.70 N ATOM 431 CZ ARG A 29 0.406 -12.593 6.175 1.00 3.35 C ATOM 432 NH1 ARG A 29 1.680 -12.745 6.374 1.00 3.94 N ATOM 433 NH2 ARG A 29 -0.326 -13.647 6.368 1.00 4.13 N ATOM 0 H ARG A 29 0.466 -7.149 1.163 1.00 0.73 H new ATOM 0 HA ARG A 29 1.785 -9.839 1.285 1.00 0.80 H new ATOM 0 HB2 ARG A 29 1.803 -8.637 3.412 1.00 0.84 H new ATOM 0 HB3 ARG A 29 0.092 -8.283 3.268 1.00 0.84 H new ATOM 0 HG2 ARG A 29 -0.442 -10.694 3.343 1.00 1.29 H new ATOM 0 HG3 ARG A 29 1.265 -11.090 3.403 1.00 1.29 H new ATOM 0 HD2 ARG A 29 1.506 -10.169 5.624 1.00 1.98 H new ATOM 0 HD3 ARG A 29 -0.051 -9.368 5.545 1.00 1.98 H new ATOM 0 HE ARG A 29 -1.169 -11.419 5.873 1.00 2.70 H new ATOM 0 HH11 ARG A 29 2.316 -11.961 6.227 1.00 3.94 H new ATOM 0 HH12 ARG A 29 2.045 -13.648 6.677 1.00 3.94 H new ATOM 0 HH21 ARG A 29 -1.334 -13.603 6.217 1.00 4.13 H new ATOM 0 HH22 ARG A 29 0.106 -14.520 6.671 1.00 4.13 H new ATOM 447 N PRO A 30 -0.057 -10.676 -0.225 1.00 1.01 N ATOM 448 CA PRO A 30 -1.169 -11.267 -0.970 1.00 1.14 C ATOM 449 C PRO A 30 -2.072 -12.183 -0.116 1.00 1.23 C ATOM 450 O PRO A 30 -1.598 -12.764 0.871 1.00 1.27 O ATOM 451 CB PRO A 30 -0.544 -12.015 -2.154 1.00 1.39 C ATOM 452 CG PRO A 30 0.916 -12.221 -1.761 1.00 1.39 C ATOM 453 CD PRO A 30 1.215 -11.047 -0.832 1.00 1.16 C ATOM 0 HA PRO A 30 -1.845 -10.481 -1.307 1.00 1.14 H new ATOM 0 HB2 PRO A 30 -1.044 -12.967 -2.328 1.00 1.39 H new ATOM 0 HB3 PRO A 30 -0.628 -11.438 -3.075 1.00 1.39 H new ATOM 0 HG2 PRO A 30 1.063 -13.176 -1.258 1.00 1.39 H new ATOM 0 HG3 PRO A 30 1.569 -12.216 -2.634 1.00 1.39 H new ATOM 0 HD2 PRO A 30 1.942 -11.328 -0.071 1.00 1.16 H new ATOM 0 HD3 PRO A 30 1.641 -10.210 -1.386 1.00 1.16 H new ATOM 461 N PRO A 31 -3.356 -12.353 -0.502 1.00 1.35 N ATOM 462 CA PRO A 31 -4.001 -11.764 -1.686 1.00 1.41 C ATOM 463 C PRO A 31 -4.584 -10.349 -1.470 1.00 1.16 C ATOM 464 O PRO A 31 -4.827 -9.640 -2.451 1.00 1.20 O ATOM 465 CB PRO A 31 -5.105 -12.765 -2.043 1.00 1.76 C ATOM 466 CG PRO A 31 -5.552 -13.295 -0.683 1.00 1.72 C ATOM 467 CD PRO A 31 -4.245 -13.336 0.106 1.00 1.54 C ATOM 0 HA PRO A 31 -3.268 -11.610 -2.478 1.00 1.41 H new ATOM 0 HB2 PRO A 31 -5.925 -12.286 -2.577 1.00 1.76 H new ATOM 0 HB3 PRO A 31 -4.732 -13.564 -2.683 1.00 1.76 H new ATOM 0 HG2 PRO A 31 -6.287 -12.641 -0.215 1.00 1.72 H new ATOM 0 HG3 PRO A 31 -6.008 -14.282 -0.763 1.00 1.72 H new ATOM 0 HD2 PRO A 31 -4.420 -13.102 1.156 1.00 1.54 H new ATOM 0 HD3 PRO A 31 -3.803 -14.332 0.070 1.00 1.54 H new ATOM 475 N SER A 32 -4.813 -9.931 -0.220 1.00 1.07 N ATOM 476 CA SER A 32 -5.635 -8.749 0.117 1.00 1.09 C ATOM 477 C SER A 32 -5.173 -7.976 1.367 1.00 0.99 C ATOM 478 O SER A 32 -5.954 -7.221 1.949 1.00 1.08 O ATOM 479 CB SER A 32 -7.108 -9.185 0.239 1.00 1.49 C ATOM 480 OG SER A 32 -7.253 -10.188 1.235 1.00 2.75 O ATOM 0 H SER A 32 -4.432 -10.404 0.599 1.00 1.07 H new ATOM 0 HA SER A 32 -5.512 -8.035 -0.698 1.00 1.09 H new ATOM 0 HB2 SER A 32 -7.728 -8.324 0.490 1.00 1.49 H new ATOM 0 HB3 SER A 32 -7.461 -9.564 -0.720 1.00 1.49 H new ATOM 0 HG SER A 32 -8.195 -10.451 1.300 1.00 2.75 H new ATOM 486 N SER A 33 -3.910 -8.127 1.777 1.00 0.84 N ATOM 487 CA SER A 33 -3.351 -7.547 3.009 1.00 0.79 C ATOM 488 C SER A 33 -2.081 -6.710 2.755 1.00 0.60 C ATOM 489 O SER A 33 -1.505 -6.696 1.667 1.00 0.55 O ATOM 490 CB SER A 33 -3.058 -8.664 4.030 1.00 0.88 C ATOM 491 OG SER A 33 -4.191 -9.483 4.289 1.00 1.17 O ATOM 0 H SER A 33 -3.227 -8.670 1.249 1.00 0.84 H new ATOM 0 HA SER A 33 -4.101 -6.866 3.410 1.00 0.79 H new ATOM 0 HB2 SER A 33 -2.243 -9.285 3.658 1.00 0.88 H new ATOM 0 HB3 SER A 33 -2.717 -8.217 4.964 1.00 0.88 H new ATOM 0 HG SER A 33 -3.952 -10.175 4.940 1.00 1.17 H new ATOM 497 N CYS A 34 -1.611 -6.012 3.787 1.00 0.67 N ATOM 498 CA CYS A 34 -0.290 -5.373 3.849 1.00 0.71 C ATOM 499 C CYS A 34 0.352 -5.609 5.227 1.00 0.92 C ATOM 500 O CYS A 34 -0.049 -6.502 5.976 1.00 1.25 O ATOM 501 CB CYS A 34 -0.461 -3.895 3.458 1.00 0.66 C ATOM 502 SG CYS A 34 0.987 -2.815 3.561 1.00 0.74 S ATOM 0 H CYS A 34 -2.157 -5.868 4.637 1.00 0.67 H new ATOM 0 HA CYS A 34 0.411 -5.813 3.140 1.00 0.71 H new ATOM 0 HB2 CYS A 34 -0.830 -3.862 2.433 1.00 0.66 H new ATOM 0 HB3 CYS A 34 -1.240 -3.470 4.091 1.00 0.66 H new ATOM 0 HG CYS A 34 2.044 -3.469 3.181 1.00 0.74 H new ATOM 507 N ILE A 35 1.382 -4.828 5.532 1.00 1.31 N ATOM 508 CA ILE A 35 2.086 -4.783 6.822 1.00 1.74 C ATOM 509 C ILE A 35 2.186 -3.322 7.313 1.00 1.87 C ATOM 510 O ILE A 35 2.092 -3.061 8.514 1.00 2.35 O ATOM 511 CB ILE A 35 3.472 -5.478 6.715 1.00 2.05 C ATOM 512 CG1 ILE A 35 3.445 -6.793 5.889 1.00 2.02 C ATOM 513 CG2 ILE A 35 3.993 -5.760 8.135 1.00 2.96 C ATOM 514 CD1 ILE A 35 4.810 -7.467 5.705 1.00 2.36 C ATOM 0 H ILE A 35 1.774 -4.173 4.856 1.00 1.31 H new ATOM 0 HA ILE A 35 1.519 -5.339 7.568 1.00 1.74 H new ATOM 0 HB ILE A 35 4.136 -4.800 6.180 1.00 2.05 H new ATOM 0 HG12 ILE A 35 2.771 -7.497 6.376 1.00 2.02 H new ATOM 0 HG13 ILE A 35 3.026 -6.579 4.906 1.00 2.02 H new ATOM 0 HG21 ILE A 35 4.966 -6.248 8.075 1.00 2.96 H new ATOM 0 HG22 ILE A 35 4.091 -4.821 8.680 1.00 2.96 H new ATOM 0 HG23 ILE A 35 3.292 -6.411 8.657 1.00 2.96 H new ATOM 0 HD11 ILE A 35 4.690 -8.376 5.116 1.00 2.36 H new ATOM 0 HD12 ILE A 35 5.485 -6.786 5.187 1.00 2.36 H new ATOM 0 HD13 ILE A 35 5.226 -7.719 6.681 1.00 2.36 H new ATOM 526 N THR A 36 2.288 -2.359 6.386 1.00 1.60 N ATOM 527 CA THR A 36 2.193 -0.912 6.652 1.00 1.86 C ATOM 528 C THR A 36 0.733 -0.461 6.806 1.00 1.90 C ATOM 529 O THR A 36 0.396 0.288 7.726 1.00 2.40 O ATOM 530 CB THR A 36 2.882 -0.131 5.519 1.00 1.88 C ATOM 531 OG1 THR A 36 4.252 -0.469 5.434 1.00 2.15 O ATOM 532 CG2 THR A 36 2.850 1.381 5.710 1.00 2.77 C ATOM 0 H THR A 36 2.444 -2.569 5.400 1.00 1.60 H new ATOM 0 HA THR A 36 2.699 -0.704 7.595 1.00 1.86 H new ATOM 0 HB THR A 36 2.323 -0.405 4.624 1.00 1.88 H new ATOM 0 HG1 THR A 36 4.669 0.038 4.706 1.00 2.15 H new ATOM 0 HG21 THR A 36 3.354 1.864 4.873 1.00 2.77 H new ATOM 0 HG22 THR A 36 1.815 1.720 5.755 1.00 2.77 H new ATOM 0 HG23 THR A 36 3.358 1.641 6.639 1.00 2.77 H new ATOM 540 N VAL A 37 -0.163 -0.945 5.938 1.00 1.53 N ATOM 541 CA VAL A 37 -1.609 -0.663 6.012 1.00 1.70 C ATOM 542 C VAL A 37 -2.335 -1.732 6.822 1.00 1.49 C ATOM 543 O VAL A 37 -2.094 -2.930 6.670 1.00 1.28 O ATOM 544 CB VAL A 37 -2.214 -0.507 4.604 1.00 1.88 C ATOM 545 CG1 VAL A 37 -3.743 -0.643 4.542 1.00 3.29 C ATOM 546 CG2 VAL A 37 -1.878 0.866 4.021 1.00 1.88 C ATOM 0 H VAL A 37 0.093 -1.549 5.157 1.00 1.53 H new ATOM 0 HA VAL A 37 -1.743 0.286 6.532 1.00 1.70 H new ATOM 0 HB VAL A 37 -1.772 -1.325 4.035 1.00 1.88 H new ATOM 0 HG11 VAL A 37 -4.078 -0.519 3.512 1.00 3.29 H new ATOM 0 HG12 VAL A 37 -4.035 -1.629 4.902 1.00 3.29 H new ATOM 0 HG13 VAL A 37 -4.202 0.122 5.168 1.00 3.29 H new ATOM 0 HG21 VAL A 37 -2.315 0.956 3.026 1.00 1.88 H new ATOM 0 HG22 VAL A 37 -2.284 1.645 4.667 1.00 1.88 H new ATOM 0 HG23 VAL A 37 -0.796 0.978 3.954 1.00 1.88 H new ATOM 556 N GLU A 38 -3.274 -1.281 7.652 1.00 1.68 N ATOM 557 CA GLU A 38 -4.219 -2.119 8.387 1.00 1.65 C ATOM 558 C GLU A 38 -5.233 -2.778 7.436 1.00 1.55 C ATOM 559 O GLU A 38 -6.027 -2.098 6.776 1.00 1.90 O ATOM 560 CB GLU A 38 -4.909 -1.227 9.420 1.00 2.06 C ATOM 561 CG GLU A 38 -5.818 -1.999 10.378 1.00 2.15 C ATOM 562 CD GLU A 38 -6.602 -1.028 11.258 1.00 3.00 C ATOM 563 OE1 GLU A 38 -6.312 -0.927 12.476 1.00 3.68 O ATOM 564 OE2 GLU A 38 -7.531 -0.358 10.742 1.00 4.00 O ATOM 0 H GLU A 38 -3.402 -0.286 7.838 1.00 1.68 H new ATOM 0 HA GLU A 38 -3.699 -2.936 8.887 1.00 1.65 H new ATOM 0 HB2 GLU A 38 -4.150 -0.698 9.997 1.00 2.06 H new ATOM 0 HB3 GLU A 38 -5.499 -0.471 8.901 1.00 2.06 H new ATOM 0 HG2 GLU A 38 -6.507 -2.626 9.812 1.00 2.15 H new ATOM 0 HG3 GLU A 38 -5.221 -2.665 11.001 1.00 2.15 H new ATOM 571 N SER A 39 -5.210 -4.108 7.376 1.00 1.28 N ATOM 572 CA SER A 39 -5.849 -4.908 6.319 1.00 1.31 C ATOM 573 C SER A 39 -7.347 -5.180 6.569 1.00 1.77 C ATOM 574 O SER A 39 -7.769 -5.170 7.733 1.00 2.03 O ATOM 575 CB SER A 39 -5.075 -6.224 6.181 1.00 1.36 C ATOM 576 OG SER A 39 -3.730 -5.965 5.821 1.00 2.26 O ATOM 0 H SER A 39 -4.736 -4.679 8.076 1.00 1.28 H new ATOM 0 HA SER A 39 -5.812 -4.333 5.394 1.00 1.31 H new ATOM 0 HB2 SER A 39 -5.108 -6.774 7.121 1.00 1.36 H new ATOM 0 HB3 SER A 39 -5.546 -6.854 5.427 1.00 1.36 H new ATOM 0 HG SER A 39 -3.137 -6.572 6.312 1.00 2.26 H new ATOM 582 N PRO A 40 -8.159 -5.492 5.532 1.00 2.04 N ATOM 583 CA PRO A 40 -7.810 -5.626 4.104 1.00 1.92 C ATOM 584 C PRO A 40 -7.467 -4.308 3.391 1.00 1.69 C ATOM 585 O PRO A 40 -7.822 -3.230 3.871 1.00 1.82 O ATOM 586 CB PRO A 40 -9.014 -6.305 3.436 1.00 2.49 C ATOM 587 CG PRO A 40 -9.713 -7.006 4.597 1.00 3.27 C ATOM 588 CD PRO A 40 -9.504 -6.013 5.734 1.00 2.70 C ATOM 0 HA PRO A 40 -6.892 -6.208 4.025 1.00 1.92 H new ATOM 0 HB2 PRO A 40 -9.668 -5.579 2.953 1.00 2.49 H new ATOM 0 HB3 PRO A 40 -8.701 -7.013 2.669 1.00 2.49 H new ATOM 0 HG2 PRO A 40 -10.770 -7.178 4.394 1.00 3.27 H new ATOM 0 HG3 PRO A 40 -9.268 -7.977 4.815 1.00 3.27 H new ATOM 0 HD2 PRO A 40 -10.246 -5.215 5.703 1.00 2.70 H new ATOM 0 HD3 PRO A 40 -9.598 -6.499 6.705 1.00 2.70 H new ATOM 596 N ILE A 41 -6.782 -4.393 2.245 1.00 1.46 N ATOM 597 CA ILE A 41 -6.210 -3.240 1.520 1.00 1.26 C ATOM 598 C ILE A 41 -6.909 -2.908 0.190 1.00 1.14 C ATOM 599 O ILE A 41 -7.395 -3.798 -0.519 1.00 1.28 O ATOM 600 CB ILE A 41 -4.686 -3.438 1.343 1.00 1.38 C ATOM 601 CG1 ILE A 41 -3.990 -2.124 0.929 1.00 1.43 C ATOM 602 CG2 ILE A 41 -4.340 -4.542 0.328 1.00 2.32 C ATOM 603 CD1 ILE A 41 -2.484 -2.169 1.163 1.00 2.66 C ATOM 0 H ILE A 41 -6.603 -5.283 1.781 1.00 1.46 H new ATOM 0 HA ILE A 41 -6.392 -2.361 2.139 1.00 1.26 H new ATOM 0 HB ILE A 41 -4.315 -3.752 2.319 1.00 1.38 H new ATOM 0 HG12 ILE A 41 -4.186 -1.928 -0.125 1.00 1.43 H new ATOM 0 HG13 ILE A 41 -4.419 -1.295 1.492 1.00 1.43 H new ATOM 0 HG21 ILE A 41 -3.257 -4.635 0.246 1.00 2.32 H new ATOM 0 HG22 ILE A 41 -4.761 -5.490 0.664 1.00 2.32 H new ATOM 0 HG23 ILE A 41 -4.757 -4.284 -0.646 1.00 2.32 H new ATOM 0 HD11 ILE A 41 -2.040 -1.222 0.856 1.00 2.66 H new ATOM 0 HD12 ILE A 41 -2.285 -2.337 2.221 1.00 2.66 H new ATOM 0 HD13 ILE A 41 -2.049 -2.980 0.579 1.00 2.66 H new ATOM 615 N SER A 42 -6.890 -1.623 -0.178 1.00 1.18 N ATOM 616 CA SER A 42 -7.148 -1.131 -1.538 1.00 1.35 C ATOM 617 C SER A 42 -5.917 -1.350 -2.428 1.00 1.32 C ATOM 618 O SER A 42 -4.894 -0.694 -2.237 1.00 1.50 O ATOM 619 CB SER A 42 -7.450 0.373 -1.482 1.00 1.62 C ATOM 620 OG SER A 42 -8.147 0.787 -2.644 1.00 2.05 O ATOM 0 H SER A 42 -6.688 -0.872 0.482 1.00 1.18 H new ATOM 0 HA SER A 42 -7.996 -1.676 -1.953 1.00 1.35 H new ATOM 0 HB2 SER A 42 -8.044 0.597 -0.596 1.00 1.62 H new ATOM 0 HB3 SER A 42 -6.519 0.933 -1.391 1.00 1.62 H new ATOM 0 HG SER A 42 -8.332 1.748 -2.589 1.00 2.05 H new ATOM 626 N GLU A 43 -5.988 -2.217 -3.440 1.00 1.35 N ATOM 627 CA GLU A 43 -4.830 -2.470 -4.320 1.00 1.51 C ATOM 628 C GLU A 43 -4.389 -1.231 -5.126 1.00 1.65 C ATOM 629 O GLU A 43 -3.209 -1.086 -5.433 1.00 2.08 O ATOM 630 CB GLU A 43 -5.056 -3.700 -5.214 1.00 1.97 C ATOM 631 CG GLU A 43 -6.291 -3.618 -6.117 1.00 2.25 C ATOM 632 CD GLU A 43 -6.431 -4.866 -7.003 1.00 2.88 C ATOM 633 OE1 GLU A 43 -7.355 -5.690 -6.761 1.00 3.47 O ATOM 634 OE2 GLU A 43 -5.634 -5.020 -7.961 1.00 3.72 O ATOM 0 H GLU A 43 -6.823 -2.754 -3.675 1.00 1.35 H new ATOM 0 HA GLU A 43 -3.992 -2.697 -3.661 1.00 1.51 H new ATOM 0 HB2 GLU A 43 -4.175 -3.844 -5.839 1.00 1.97 H new ATOM 0 HB3 GLU A 43 -5.145 -4.582 -4.579 1.00 1.97 H new ATOM 0 HG2 GLU A 43 -7.184 -3.506 -5.503 1.00 2.25 H new ATOM 0 HG3 GLU A 43 -6.223 -2.731 -6.746 1.00 2.25 H new ATOM 641 N ASN A 44 -5.288 -0.277 -5.390 1.00 1.64 N ATOM 642 CA ASN A 44 -4.963 0.992 -6.053 1.00 1.97 C ATOM 643 C ASN A 44 -4.216 2.015 -5.165 1.00 2.00 C ATOM 644 O ASN A 44 -3.857 3.070 -5.678 1.00 2.71 O ATOM 645 CB ASN A 44 -6.244 1.605 -6.656 1.00 2.16 C ATOM 646 CG ASN A 44 -6.724 0.839 -7.871 1.00 2.60 C ATOM 647 OD1 ASN A 44 -6.289 1.078 -8.990 1.00 3.58 O ATOM 648 ND2 ASN A 44 -7.601 -0.117 -7.694 1.00 3.23 N ATOM 0 H ASN A 44 -6.275 -0.365 -5.146 1.00 1.64 H new ATOM 0 HA ASN A 44 -4.254 0.750 -6.844 1.00 1.97 H new ATOM 0 HB2 ASN A 44 -7.030 1.616 -5.901 1.00 2.16 H new ATOM 0 HB3 ASN A 44 -6.054 2.642 -6.933 1.00 2.16 H new ATOM 0 HD21 ASN A 44 -7.924 -0.666 -8.490 1.00 3.23 H new ATOM 0 HD22 ASN A 44 -7.961 -0.313 -6.760 1.00 3.23 H new ATOM 655 N GLY A 45 -3.982 1.747 -3.874 1.00 1.63 N ATOM 656 CA GLY A 45 -3.459 2.741 -2.927 1.00 1.78 C ATOM 657 C GLY A 45 -2.046 3.267 -3.220 1.00 1.65 C ATOM 658 O GLY A 45 -1.882 4.388 -3.698 1.00 2.63 O ATOM 0 H GLY A 45 -4.150 0.832 -3.455 1.00 1.63 H new ATOM 0 HA2 GLY A 45 -4.144 3.589 -2.904 1.00 1.78 H new ATOM 0 HA3 GLY A 45 -3.463 2.301 -1.930 1.00 1.78 H new ATOM 662 N TRP A 46 -1.029 2.446 -2.944 1.00 1.43 N ATOM 663 CA TRP A 46 0.373 2.831 -2.700 1.00 2.28 C ATOM 664 C TRP A 46 0.596 3.673 -1.425 1.00 1.86 C ATOM 665 O TRP A 46 -0.278 4.419 -0.978 1.00 1.89 O ATOM 666 CB TRP A 46 1.023 3.475 -3.937 1.00 3.43 C ATOM 667 CG TRP A 46 2.523 3.520 -3.934 1.00 4.66 C ATOM 668 CD1 TRP A 46 3.343 2.446 -4.011 1.00 5.16 C ATOM 669 CD2 TRP A 46 3.405 4.683 -3.821 1.00 5.78 C ATOM 670 NE1 TRP A 46 4.661 2.863 -3.975 1.00 6.42 N ATOM 671 CE2 TRP A 46 4.758 4.235 -3.888 1.00 6.85 C ATOM 672 CE3 TRP A 46 3.201 6.071 -3.663 1.00 6.15 C ATOM 673 CZ2 TRP A 46 5.847 5.120 -3.833 1.00 8.12 C ATOM 674 CZ3 TRP A 46 4.284 6.968 -3.595 1.00 7.47 C ATOM 675 CH2 TRP A 46 5.607 6.496 -3.678 1.00 8.41 C ATOM 0 H TRP A 46 -1.164 1.437 -2.880 1.00 1.43 H new ATOM 0 HA TRP A 46 0.888 1.890 -2.507 1.00 2.28 H new ATOM 0 HB2 TRP A 46 0.696 2.930 -4.822 1.00 3.43 H new ATOM 0 HB3 TRP A 46 0.647 4.494 -4.033 1.00 3.43 H new ATOM 0 HD1 TRP A 46 3.017 1.419 -4.089 1.00 5.16 H new ATOM 0 HE1 TRP A 46 5.462 2.233 -4.009 1.00 6.42 H new ATOM 0 HE3 TRP A 46 2.193 6.453 -3.593 1.00 6.15 H new ATOM 0 HZ2 TRP A 46 6.858 4.747 -3.909 1.00 8.12 H new ATOM 0 HZ3 TRP A 46 4.098 8.025 -3.478 1.00 7.47 H new ATOM 0 HH2 TRP A 46 6.434 7.188 -3.623 1.00 8.41 H new ATOM 686 N CYS A 47 1.804 3.585 -0.859 1.00 1.77 N ATOM 687 CA CYS A 47 2.325 4.455 0.197 1.00 1.56 C ATOM 688 C CYS A 47 3.799 4.800 -0.058 1.00 1.94 C ATOM 689 O CYS A 47 4.502 4.110 -0.797 1.00 2.46 O ATOM 690 CB CYS A 47 2.131 3.765 1.554 1.00 1.20 C ATOM 691 SG CYS A 47 3.332 2.448 1.820 1.00 1.05 S ATOM 0 H CYS A 47 2.476 2.871 -1.139 1.00 1.77 H new ATOM 0 HA CYS A 47 1.776 5.396 0.201 1.00 1.56 H new ATOM 0 HB2 CYS A 47 2.219 4.503 2.352 1.00 1.20 H new ATOM 0 HB3 CYS A 47 1.123 3.353 1.611 1.00 1.20 H new ATOM 0 HG CYS A 47 2.893 1.639 2.738 1.00 1.05 H new ATOM 696 N ARG A 48 4.292 5.874 0.568 1.00 1.86 N ATOM 697 CA ARG A 48 5.669 6.371 0.384 1.00 2.26 C ATOM 698 C ARG A 48 6.693 5.676 1.297 1.00 2.25 C ATOM 699 O ARG A 48 7.889 5.965 1.204 1.00 2.67 O ATOM 700 CB ARG A 48 5.720 7.906 0.549 1.00 2.67 C ATOM 701 CG ARG A 48 4.686 8.694 -0.285 1.00 2.23 C ATOM 702 CD ARG A 48 5.328 9.718 -1.234 1.00 2.92 C ATOM 703 NE ARG A 48 4.300 10.593 -1.829 1.00 3.50 N ATOM 704 CZ ARG A 48 4.457 11.471 -2.803 1.00 4.49 C ATOM 705 NH1 ARG A 48 5.559 11.645 -3.469 1.00 5.22 N ATOM 706 NH2 ARG A 48 3.480 12.247 -3.164 1.00 5.44 N ATOM 0 H ARG A 48 3.745 6.431 1.224 1.00 1.86 H new ATOM 0 HA ARG A 48 5.959 6.118 -0.636 1.00 2.26 H new ATOM 0 HB2 ARG A 48 5.573 8.147 1.602 1.00 2.67 H new ATOM 0 HB3 ARG A 48 6.718 8.251 0.280 1.00 2.67 H new ATOM 0 HG2 ARG A 48 4.089 7.993 -0.868 1.00 2.23 H new ATOM 0 HG3 ARG A 48 4.003 9.211 0.389 1.00 2.23 H new ATOM 0 HD2 ARG A 48 6.055 10.321 -0.689 1.00 2.92 H new ATOM 0 HD3 ARG A 48 5.872 9.199 -2.023 1.00 2.92 H new ATOM 0 HE ARG A 48 3.359 10.510 -1.444 1.00 3.50 H new ATOM 0 HH11 ARG A 48 6.381 11.081 -3.251 1.00 5.22 H new ATOM 0 HH12 ARG A 48 5.602 12.345 -4.210 1.00 5.22 H new ATOM 0 HH21 ARG A 48 2.577 12.183 -2.694 1.00 5.44 H new ATOM 0 HH22 ARG A 48 3.616 12.921 -3.918 1.00 5.44 H new ATOM 720 N LEU A 49 6.250 4.764 2.170 1.00 1.88 N ATOM 721 CA LEU A 49 7.099 4.036 3.124 1.00 1.99 C ATOM 722 C LEU A 49 6.713 2.549 3.170 1.00 1.84 C ATOM 723 O LEU A 49 6.484 1.961 4.230 1.00 2.79 O ATOM 724 CB LEU A 49 7.086 4.764 4.486 1.00 2.63 C ATOM 725 CG LEU A 49 8.209 4.374 5.468 1.00 3.22 C ATOM 726 CD1 LEU A 49 9.607 4.695 4.932 1.00 3.66 C ATOM 727 CD2 LEU A 49 8.022 5.153 6.771 1.00 3.95 C ATOM 0 H LEU A 49 5.266 4.504 2.235 1.00 1.88 H new ATOM 0 HA LEU A 49 8.139 4.037 2.797 1.00 1.99 H new ATOM 0 HB2 LEU A 49 7.146 5.837 4.303 1.00 2.63 H new ATOM 0 HB3 LEU A 49 6.127 4.576 4.968 1.00 2.63 H new ATOM 0 HG LEU A 49 8.140 3.297 5.618 1.00 3.22 H new ATOM 0 HD11 LEU A 49 10.355 4.398 5.667 1.00 3.66 H new ATOM 0 HD12 LEU A 49 9.774 4.150 4.003 1.00 3.66 H new ATOM 0 HD13 LEU A 49 9.688 5.766 4.744 1.00 3.66 H new ATOM 0 HD21 LEU A 49 8.812 4.884 7.472 1.00 3.95 H new ATOM 0 HD22 LEU A 49 8.068 6.222 6.565 1.00 3.95 H new ATOM 0 HD23 LEU A 49 7.053 4.909 7.205 1.00 3.95 H new ATOM 739 N TYR A 50 6.610 1.969 1.974 1.00 1.33 N ATOM 740 CA TYR A 50 6.097 0.625 1.745 1.00 1.66 C ATOM 741 C TYR A 50 6.925 -0.493 2.396 1.00 2.79 C ATOM 742 O TYR A 50 8.142 -0.387 2.572 1.00 3.35 O ATOM 743 CB TYR A 50 5.889 0.410 0.238 1.00 1.58 C ATOM 744 CG TYR A 50 7.075 0.691 -0.676 1.00 2.06 C ATOM 745 CD1 TYR A 50 8.154 -0.212 -0.732 1.00 3.20 C ATOM 746 CD2 TYR A 50 7.076 1.827 -1.513 1.00 2.87 C ATOM 747 CE1 TYR A 50 9.216 0.006 -1.631 1.00 4.12 C ATOM 748 CE2 TYR A 50 8.136 2.048 -2.417 1.00 3.80 C ATOM 749 CZ TYR A 50 9.200 1.124 -2.491 1.00 4.16 C ATOM 750 OH TYR A 50 10.218 1.299 -3.374 1.00 5.29 O ATOM 0 H TYR A 50 6.891 2.439 1.113 1.00 1.33 H new ATOM 0 HA TYR A 50 5.135 0.555 2.254 1.00 1.66 H new ATOM 0 HB2 TYR A 50 5.581 -0.624 0.084 1.00 1.58 H new ATOM 0 HB3 TYR A 50 5.059 1.040 -0.082 1.00 1.58 H new ATOM 0 HD1 TYR A 50 8.167 -1.075 -0.083 1.00 3.20 H new ATOM 0 HD2 TYR A 50 6.260 2.532 -1.461 1.00 2.87 H new ATOM 0 HE1 TYR A 50 10.045 -0.685 -1.662 1.00 4.12 H new ATOM 0 HE2 TYR A 50 8.133 2.922 -3.051 1.00 3.80 H new ATOM 0 HH TYR A 50 10.062 2.113 -3.896 1.00 5.29 H new