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 Single : A 6 SER OG : rot -34:sc= 0.0123 USER MOD Single : A 7 HIS : no HD1:sc= -0.188 K(o=-0.19,f=-3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0.139 USER MOD Single : A 13 GLN : amide:sc= -0.0157 K(o=-0.016,f=-0.85) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.0975 K(o=0.098,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0736) USER MOD Single : A 22 CYS SG : rot -170:sc= 1.08 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.411 USER MOD Single : A 25 CYS SG : rot 111:sc= 1.39 USER MOD Single : A 27 GLN : amide:sc= -0.158 K(o=-0.16,f=-1.3) 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 164:sc= -0.688 USER MOD Single : A 36 THR OG1 : rot 150:sc= 0 USER MOD Single : A 39 SER OG : rot 62:sc= 1.75 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0.901 K(o=0.9,f=-8.3!) USER MOD Single : A 47 CYS SG : rot -82:sc= -0.947 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 0.107 3.388 10.305 1.00 3.03 N ATOM 88 CA SER A 6 -1.129 3.946 9.737 1.00 2.94 C ATOM 89 C SER A 6 -0.887 4.401 8.291 1.00 2.28 C ATOM 90 O SER A 6 0.188 4.901 7.946 1.00 1.96 O ATOM 91 CB SER A 6 -1.701 5.050 10.625 1.00 3.39 C ATOM 92 OG SER A 6 -0.822 6.152 10.748 1.00 3.45 O ATOM 0 HA SER A 6 -1.890 3.166 9.706 1.00 2.94 H new ATOM 0 HB2 SER A 6 -2.650 5.390 10.211 1.00 3.39 H new ATOM 0 HB3 SER A 6 -1.912 4.644 11.615 1.00 3.39 H new ATOM 0 HG SER A 6 0.105 5.833 10.745 1.00 3.45 H new ATOM 98 N HIS A 7 -1.857 4.174 7.405 1.00 2.19 N ATOM 99 CA HIS A 7 -1.568 4.007 5.973 1.00 1.62 C ATOM 100 C HIS A 7 -1.091 5.289 5.281 1.00 1.79 C ATOM 101 O HIS A 7 -0.050 5.278 4.622 1.00 1.78 O ATOM 102 CB HIS A 7 -2.749 3.313 5.268 1.00 2.13 C ATOM 103 CG HIS A 7 -4.065 4.055 5.252 1.00 3.19 C ATOM 104 ND1 HIS A 7 -4.425 5.126 6.071 1.00 3.71 N ATOM 105 CD2 HIS A 7 -5.128 3.737 4.461 1.00 4.16 C ATOM 106 CE1 HIS A 7 -5.697 5.422 5.762 1.00 4.69 C ATOM 107 NE2 HIS A 7 -6.138 4.613 4.785 1.00 5.01 N ATOM 0 H HIS A 7 -2.845 4.101 7.647 1.00 2.19 H new ATOM 0 HA HIS A 7 -0.705 3.346 5.887 1.00 1.62 H new ATOM 0 HB2 HIS A 7 -2.459 3.114 4.236 1.00 2.13 H new ATOM 0 HB3 HIS A 7 -2.910 2.347 5.746 1.00 2.13 H new ATOM 0 HD2 HIS A 7 -5.170 2.950 3.723 1.00 4.16 H new ATOM 0 HE1 HIS A 7 -6.282 6.199 6.232 1.00 4.69 H new ATOM 0 HE2 HIS A 7 -7.063 4.643 4.357 1.00 5.01 H new ATOM 115 N LYS A 8 -1.786 6.411 5.464 1.00 2.62 N ATOM 116 CA LYS A 8 -1.375 7.713 4.904 1.00 3.07 C ATOM 117 C LYS A 8 -0.186 8.348 5.639 1.00 2.60 C ATOM 118 O LYS A 8 0.561 9.094 5.010 1.00 2.54 O ATOM 119 CB LYS A 8 -2.561 8.682 4.762 1.00 4.39 C ATOM 120 CG LYS A 8 -3.755 8.060 4.013 1.00 5.66 C ATOM 121 CD LYS A 8 -4.642 9.070 3.271 1.00 6.34 C ATOM 122 CE LYS A 8 -5.125 10.203 4.178 1.00 6.47 C ATOM 123 NZ LYS A 8 -6.052 11.110 3.466 1.00 7.93 N ATOM 0 H LYS A 8 -2.651 6.451 6.003 1.00 2.62 H new ATOM 0 HA LYS A 8 -1.013 7.501 3.898 1.00 3.07 H new ATOM 0 HB2 LYS A 8 -2.885 8.999 5.753 1.00 4.39 H new ATOM 0 HB3 LYS A 8 -2.232 9.576 4.233 1.00 4.39 H new ATOM 0 HG2 LYS A 8 -3.377 7.332 3.295 1.00 5.66 H new ATOM 0 HG3 LYS A 8 -4.370 7.513 4.728 1.00 5.66 H new ATOM 0 HD2 LYS A 8 -4.085 9.491 2.434 1.00 6.34 H new ATOM 0 HD3 LYS A 8 -5.504 8.552 2.852 1.00 6.34 H new ATOM 0 HE2 LYS A 8 -5.624 9.784 5.052 1.00 6.47 H new ATOM 0 HE3 LYS A 8 -4.268 10.770 4.542 1.00 6.47 H new ATOM 0 HZ1 LYS A 8 -6.360 11.867 4.110 1.00 7.93 H new ATOM 0 HZ2 LYS A 8 -5.567 11.529 2.647 1.00 7.93 H new ATOM 0 HZ3 LYS A 8 -6.881 10.573 3.140 1.00 7.93 H new ATOM 137 N ASP A 9 0.096 7.983 6.892 1.00 2.57 N ATOM 138 CA ASP A 9 1.340 8.368 7.595 1.00 2.55 C ATOM 139 C ASP A 9 2.573 7.624 7.033 1.00 1.93 C ATOM 140 O ASP A 9 3.675 8.176 6.965 1.00 2.11 O ATOM 141 CB ASP A 9 1.170 8.101 9.098 1.00 3.34 C ATOM 142 CG ASP A 9 2.085 8.967 9.967 1.00 3.49 C ATOM 143 OD1 ASP A 9 3.170 8.505 10.396 1.00 3.43 O ATOM 144 OD2 ASP A 9 1.676 10.107 10.290 1.00 4.42 O ATOM 0 H ASP A 9 -0.530 7.409 7.457 1.00 2.57 H new ATOM 0 HA ASP A 9 1.518 9.431 7.432 1.00 2.55 H new ATOM 0 HB2 ASP A 9 0.133 8.283 9.379 1.00 3.34 H new ATOM 0 HB3 ASP A 9 1.375 7.050 9.300 1.00 3.34 H new ATOM 149 N ALA A 10 2.348 6.400 6.542 1.00 1.47 N ATOM 150 CA ALA A 10 3.227 5.618 5.668 1.00 1.31 C ATOM 151 C ALA A 10 3.161 6.033 4.179 1.00 1.24 C ATOM 152 O ALA A 10 3.861 5.461 3.339 1.00 1.69 O ATOM 153 CB ALA A 10 2.858 4.146 5.876 1.00 1.52 C ATOM 0 H ALA A 10 1.488 5.896 6.760 1.00 1.47 H new ATOM 0 HA ALA A 10 4.266 5.805 5.939 1.00 1.31 H new ATOM 0 HB1 ALA A 10 3.488 3.520 5.244 1.00 1.52 H new ATOM 0 HB2 ALA A 10 3.011 3.877 6.921 1.00 1.52 H new ATOM 0 HB3 ALA A 10 1.812 3.992 5.611 1.00 1.52 H new ATOM 159 N GLY A 11 2.350 7.035 3.829 1.00 1.44 N ATOM 160 CA GLY A 11 2.288 7.646 2.500 1.00 2.24 C ATOM 161 C GLY A 11 1.318 7.022 1.487 1.00 1.96 C ATOM 162 O GLY A 11 1.359 7.429 0.327 1.00 1.95 O ATOM 0 H GLY A 11 1.695 7.458 4.487 1.00 1.44 H new ATOM 0 HA2 GLY A 11 2.020 8.695 2.623 1.00 2.24 H new ATOM 0 HA3 GLY A 11 3.289 7.621 2.069 1.00 2.24 H new ATOM 166 N TYR A 12 0.484 6.045 1.861 1.00 1.89 N ATOM 167 CA TYR A 12 -0.539 5.436 0.983 1.00 1.64 C ATOM 168 C TYR A 12 -1.578 6.459 0.489 1.00 1.59 C ATOM 169 O TYR A 12 -1.844 7.451 1.175 1.00 1.83 O ATOM 170 CB TYR A 12 -1.219 4.285 1.745 1.00 1.54 C ATOM 171 CG TYR A 12 -2.463 3.685 1.115 1.00 2.53 C ATOM 172 CD1 TYR A 12 -2.370 2.584 0.241 1.00 2.31 C ATOM 173 CD2 TYR A 12 -3.730 4.206 1.457 1.00 4.45 C ATOM 174 CE1 TYR A 12 -3.543 1.997 -0.273 1.00 3.26 C ATOM 175 CE2 TYR A 12 -4.902 3.613 0.954 1.00 5.56 C ATOM 176 CZ TYR A 12 -4.811 2.495 0.099 1.00 4.78 C ATOM 177 OH TYR A 12 -5.941 1.863 -0.312 1.00 5.90 O ATOM 0 H TYR A 12 0.496 5.643 2.799 1.00 1.89 H new ATOM 0 HA TYR A 12 -0.044 5.054 0.090 1.00 1.64 H new ATOM 0 HB2 TYR A 12 -0.488 3.488 1.878 1.00 1.54 H new ATOM 0 HB3 TYR A 12 -1.482 4.645 2.739 1.00 1.54 H new ATOM 0 HD1 TYR A 12 -1.402 2.191 -0.034 1.00 2.31 H new ATOM 0 HD2 TYR A 12 -3.800 5.065 2.108 1.00 4.45 H new ATOM 0 HE1 TYR A 12 -3.472 1.162 -0.955 1.00 3.26 H new ATOM 0 HE2 TYR A 12 -5.869 4.013 1.222 1.00 5.56 H new ATOM 0 HH TYR A 12 -6.726 2.337 0.034 1.00 5.90 H new ATOM 187 N GLN A 13 -2.191 6.196 -0.674 1.00 1.35 N ATOM 188 CA GLN A 13 -3.360 6.930 -1.177 1.00 1.29 C ATOM 189 C GLN A 13 -4.458 5.976 -1.690 1.00 1.27 C ATOM 190 O GLN A 13 -4.172 4.952 -2.307 1.00 1.70 O ATOM 191 CB GLN A 13 -2.961 7.939 -2.274 1.00 1.73 C ATOM 192 CG GLN A 13 -1.758 8.832 -1.905 1.00 1.53 C ATOM 193 CD GLN A 13 -1.736 10.213 -2.562 1.00 2.10 C ATOM 194 OE1 GLN A 13 -2.625 10.618 -3.309 1.00 2.46 O ATOM 195 NE2 GLN A 13 -0.743 11.021 -2.277 1.00 3.14 N ATOM 0 H GLN A 13 -1.882 5.454 -1.302 1.00 1.35 H new ATOM 0 HA GLN A 13 -3.771 7.487 -0.335 1.00 1.29 H new ATOM 0 HB2 GLN A 13 -2.726 7.392 -3.187 1.00 1.73 H new ATOM 0 HB3 GLN A 13 -3.818 8.576 -2.495 1.00 1.73 H new ATOM 0 HG2 GLN A 13 -1.744 8.964 -0.823 1.00 1.53 H new ATOM 0 HG3 GLN A 13 -0.842 8.306 -2.174 1.00 1.53 H new ATOM 0 HE21 GLN A 13 0.007 10.709 -1.660 1.00 3.14 H new ATOM 0 HE22 GLN A 13 -0.721 11.961 -2.672 1.00 3.14 H new ATOM 204 N GLU A 14 -5.725 6.346 -1.484 1.00 1.62 N ATOM 205 CA GLU A 14 -6.933 5.574 -1.856 1.00 2.16 C ATOM 206 C GLU A 14 -7.182 5.471 -3.377 1.00 2.50 C ATOM 207 O GLU A 14 -7.905 4.584 -3.844 1.00 3.09 O ATOM 208 CB GLU A 14 -8.149 6.215 -1.155 1.00 2.59 C ATOM 209 CG GLU A 14 -8.538 7.560 -1.795 1.00 2.16 C ATOM 210 CD GLU A 14 -9.382 8.446 -0.873 1.00 3.03 C ATOM 211 OE1 GLU A 14 -8.791 9.192 -0.059 1.00 4.46 O ATOM 212 OE2 GLU A 14 -10.634 8.477 -1.000 1.00 2.93 O ATOM 0 H GLU A 14 -5.956 7.231 -1.033 1.00 1.62 H new ATOM 0 HA GLU A 14 -6.775 4.547 -1.526 1.00 2.16 H new ATOM 0 HB2 GLU A 14 -8.997 5.532 -1.202 1.00 2.59 H new ATOM 0 HB3 GLU A 14 -7.921 6.367 -0.100 1.00 2.59 H new ATOM 0 HG2 GLU A 14 -7.632 8.097 -2.075 1.00 2.16 H new ATOM 0 HG3 GLU A 14 -9.093 7.371 -2.714 1.00 2.16 H new ATOM 219 N SER A 15 -6.575 6.381 -4.141 1.00 2.50 N ATOM 220 CA SER A 15 -6.506 6.412 -5.605 1.00 3.01 C ATOM 221 C SER A 15 -5.035 6.644 -5.995 1.00 2.72 C ATOM 222 O SER A 15 -4.393 7.478 -5.343 1.00 2.95 O ATOM 223 CB SER A 15 -7.404 7.517 -6.176 1.00 3.86 C ATOM 224 OG SER A 15 -8.772 7.227 -5.949 1.00 5.08 O ATOM 0 H SER A 15 -6.084 7.172 -3.725 1.00 2.50 H new ATOM 0 HA SER A 15 -6.864 5.469 -6.019 1.00 3.01 H new ATOM 0 HB2 SER A 15 -7.150 8.472 -5.715 1.00 3.86 H new ATOM 0 HB3 SER A 15 -7.223 7.621 -7.246 1.00 3.86 H new ATOM 0 HG SER A 15 -9.325 7.946 -6.320 1.00 5.08 H new ATOM 230 N PRO A 16 -4.458 5.924 -6.982 1.00 2.38 N ATOM 231 CA PRO A 16 -3.043 5.546 -6.904 1.00 2.27 C ATOM 232 C PRO A 16 -1.993 6.660 -7.004 1.00 2.40 C ATOM 233 O PRO A 16 -2.184 7.695 -7.649 1.00 2.46 O ATOM 234 CB PRO A 16 -2.822 4.475 -7.969 1.00 2.04 C ATOM 235 CG PRO A 16 -4.198 3.836 -8.098 1.00 2.00 C ATOM 236 CD PRO A 16 -5.116 5.046 -7.947 1.00 2.18 C ATOM 0 HA PRO A 16 -2.874 5.194 -5.886 1.00 2.27 H new ATOM 0 HB2 PRO A 16 -2.487 4.906 -8.912 1.00 2.04 H new ATOM 0 HB3 PRO A 16 -2.067 3.751 -7.663 1.00 2.04 H new ATOM 0 HG2 PRO A 16 -4.330 3.339 -9.059 1.00 2.00 H new ATOM 0 HG3 PRO A 16 -4.376 3.088 -7.325 1.00 2.00 H new ATOM 0 HD2 PRO A 16 -5.258 5.551 -8.902 1.00 2.18 H new ATOM 0 HD3 PRO A 16 -6.103 4.747 -7.595 1.00 2.18 H new ATOM 244 N ASN A 17 -0.835 6.401 -6.396 1.00 2.60 N ATOM 245 CA ASN A 17 0.226 7.379 -6.127 1.00 3.29 C ATOM 246 C ASN A 17 1.313 7.499 -7.230 1.00 3.40 C ATOM 247 O ASN A 17 2.284 8.244 -7.068 1.00 4.58 O ATOM 248 CB ASN A 17 0.796 6.994 -4.747 1.00 3.88 C ATOM 249 CG ASN A 17 1.423 8.123 -3.957 1.00 5.29 C ATOM 250 OD1 ASN A 17 1.496 9.275 -4.360 1.00 6.13 O ATOM 251 ND2 ASN A 17 1.841 7.822 -2.756 1.00 6.06 N ATOM 0 H ASN A 17 -0.598 5.466 -6.063 1.00 2.60 H new ATOM 0 HA ASN A 17 -0.190 8.386 -6.129 1.00 3.29 H new ATOM 0 HB2 ASN A 17 -0.007 6.560 -4.151 1.00 3.88 H new ATOM 0 HB3 ASN A 17 1.545 6.215 -4.888 1.00 3.88 H new ATOM 0 HD21 ASN A 17 2.229 8.548 -2.154 1.00 6.06 H new ATOM 0 HD22 ASN A 17 1.780 6.861 -2.421 1.00 6.06 H new ATOM 258 N GLY A 18 1.185 6.763 -8.345 1.00 3.09 N ATOM 259 CA GLY A 18 2.151 6.751 -9.457 1.00 3.19 C ATOM 260 C GLY A 18 2.104 5.472 -10.303 1.00 2.85 C ATOM 261 O GLY A 18 1.021 4.945 -10.575 1.00 3.51 O ATOM 0 H GLY A 18 0.389 6.145 -8.503 1.00 3.09 H new ATOM 0 HA2 GLY A 18 1.960 7.609 -10.101 1.00 3.19 H new ATOM 0 HA3 GLY A 18 3.156 6.872 -9.054 1.00 3.19 H new ATOM 265 N ALA A 19 3.266 4.990 -10.756 1.00 2.24 N ATOM 266 CA ALA A 19 3.396 3.761 -11.553 1.00 2.25 C ATOM 267 C ALA A 19 3.479 2.481 -10.696 1.00 1.84 C ATOM 268 O ALA A 19 2.838 1.478 -11.028 1.00 2.43 O ATOM 269 CB ALA A 19 4.616 3.902 -12.468 1.00 2.52 C ATOM 0 H ALA A 19 4.159 5.449 -10.577 1.00 2.24 H new ATOM 0 HA ALA A 19 2.490 3.644 -12.148 1.00 2.25 H new ATOM 0 HB1 ALA A 19 4.728 2.998 -13.067 1.00 2.52 H new ATOM 0 HB2 ALA A 19 4.480 4.760 -13.127 1.00 2.52 H new ATOM 0 HB3 ALA A 19 5.510 4.049 -11.862 1.00 2.52 H new ATOM 275 N LYS A 20 4.216 2.511 -9.577 1.00 1.33 N ATOM 276 CA LYS A 20 4.184 1.467 -8.534 1.00 1.24 C ATOM 277 C LYS A 20 2.812 1.383 -7.868 1.00 1.14 C ATOM 278 O LYS A 20 2.056 2.357 -7.815 1.00 1.72 O ATOM 279 CB LYS A 20 5.357 1.652 -7.561 1.00 1.55 C ATOM 280 CG LYS A 20 6.617 1.007 -8.158 1.00 2.16 C ATOM 281 CD LYS A 20 7.879 1.312 -7.342 1.00 2.44 C ATOM 282 CE LYS A 20 9.115 0.640 -7.957 1.00 3.09 C ATOM 283 NZ LYS A 20 9.459 1.202 -9.283 1.00 3.82 N ATOM 0 H LYS A 20 4.862 3.271 -9.364 1.00 1.33 H new ATOM 0 HA LYS A 20 4.326 0.489 -8.994 1.00 1.24 H new ATOM 0 HB2 LYS A 20 5.529 2.713 -7.378 1.00 1.55 H new ATOM 0 HB3 LYS A 20 5.122 1.197 -6.599 1.00 1.55 H new ATOM 0 HG2 LYS A 20 6.477 -0.073 -8.213 1.00 2.16 H new ATOM 0 HG3 LYS A 20 6.754 1.363 -9.179 1.00 2.16 H new ATOM 0 HD2 LYS A 20 8.033 2.390 -7.296 1.00 2.44 H new ATOM 0 HD3 LYS A 20 7.745 0.965 -6.317 1.00 2.44 H new ATOM 0 HE2 LYS A 20 9.964 0.759 -7.283 1.00 3.09 H new ATOM 0 HE3 LYS A 20 8.933 -0.430 -8.055 1.00 3.09 H new ATOM 0 HZ1 LYS A 20 10.372 0.816 -9.597 1.00 3.82 H new ATOM 0 HZ2 LYS A 20 8.721 0.948 -9.970 1.00 3.82 H new ATOM 0 HZ3 LYS A 20 9.526 2.238 -9.214 1.00 3.82 H new ATOM 297 N ARG A 21 2.476 0.178 -7.407 1.00 0.89 N ATOM 298 CA ARG A 21 1.196 -0.201 -6.795 1.00 1.12 C ATOM 299 C ARG A 21 1.452 -1.075 -5.576 1.00 0.76 C ATOM 300 O ARG A 21 2.488 -1.735 -5.498 1.00 0.77 O ATOM 301 CB ARG A 21 0.288 -0.853 -7.867 1.00 1.79 C ATOM 302 CG ARG A 21 0.157 -2.385 -7.830 1.00 1.92 C ATOM 303 CD ARG A 21 -0.782 -2.891 -8.938 1.00 2.59 C ATOM 304 NE ARG A 21 -0.219 -2.744 -10.299 1.00 2.83 N ATOM 305 CZ ARG A 21 -0.650 -1.962 -11.276 1.00 3.00 C ATOM 306 NH1 ARG A 21 -1.572 -1.059 -11.130 1.00 3.22 N ATOM 307 NH2 ARG A 21 -0.146 -2.095 -12.460 1.00 3.94 N ATOM 0 H ARG A 21 3.125 -0.607 -7.452 1.00 0.89 H new ATOM 0 HA ARG A 21 0.658 0.674 -6.430 1.00 1.12 H new ATOM 0 HB2 ARG A 21 -0.710 -0.425 -7.772 1.00 1.79 H new ATOM 0 HB3 ARG A 21 0.665 -0.568 -8.849 1.00 1.79 H new ATOM 0 HG2 ARG A 21 1.141 -2.839 -7.948 1.00 1.92 H new ATOM 0 HG3 ARG A 21 -0.223 -2.696 -6.857 1.00 1.92 H new ATOM 0 HD2 ARG A 21 -1.010 -3.942 -8.759 1.00 2.59 H new ATOM 0 HD3 ARG A 21 -1.724 -2.346 -8.882 1.00 2.59 H new ATOM 0 HE ARG A 21 0.600 -3.314 -10.509 1.00 2.83 H new ATOM 0 HH11 ARG A 21 -2.010 -0.920 -10.219 1.00 3.22 H new ATOM 0 HH12 ARG A 21 -1.858 -0.489 -11.926 1.00 3.22 H new ATOM 0 HH21 ARG A 21 0.575 -2.796 -12.632 1.00 3.94 H new ATOM 0 HH22 ARG A 21 -0.469 -1.499 -13.222 1.00 3.94 H new ATOM 321 N CYS A 22 0.485 -1.129 -4.666 1.00 0.68 N ATOM 322 CA CYS A 22 0.432 -2.126 -3.604 1.00 0.65 C ATOM 323 C CYS A 22 0.475 -3.553 -4.193 1.00 0.95 C ATOM 324 O CYS A 22 -0.532 -4.056 -4.693 1.00 1.41 O ATOM 325 CB CYS A 22 -0.841 -1.851 -2.803 1.00 0.71 C ATOM 326 SG CYS A 22 -0.797 -0.266 -1.917 1.00 0.69 S ATOM 0 H CYS A 22 -0.295 -0.472 -4.646 1.00 0.68 H new ATOM 0 HA CYS A 22 1.297 -2.058 -2.944 1.00 0.65 H new ATOM 0 HB2 CYS A 22 -1.697 -1.859 -3.478 1.00 0.71 H new ATOM 0 HB3 CYS A 22 -0.993 -2.657 -2.086 1.00 0.71 H new ATOM 0 HG CYS A 22 -1.807 -0.196 -1.102 1.00 0.69 H new ATOM 331 N GLY A 23 1.662 -4.160 -4.223 1.00 1.50 N ATOM 332 CA GLY A 23 1.983 -5.358 -5.013 1.00 1.82 C ATOM 333 C GLY A 23 3.386 -5.267 -5.611 1.00 1.96 C ATOM 334 O GLY A 23 4.314 -5.909 -5.111 1.00 2.72 O ATOM 0 H GLY A 23 2.457 -3.822 -3.680 1.00 1.50 H new ATOM 0 HA2 GLY A 23 1.911 -6.243 -4.381 1.00 1.82 H new ATOM 0 HA3 GLY A 23 1.251 -5.476 -5.812 1.00 1.82 H new ATOM 338 N THR A 24 3.568 -4.390 -6.608 1.00 1.59 N ATOM 339 CA THR A 24 4.877 -4.084 -7.226 1.00 1.76 C ATOM 340 C THR A 24 5.800 -3.261 -6.324 1.00 1.70 C ATOM 341 O THR A 24 6.999 -3.182 -6.588 1.00 2.18 O ATOM 342 CB THR A 24 4.718 -3.359 -8.571 1.00 1.93 C ATOM 343 OG1 THR A 24 3.970 -2.171 -8.446 1.00 2.65 O ATOM 344 CG2 THR A 24 3.996 -4.222 -9.597 1.00 2.03 C ATOM 0 H THR A 24 2.799 -3.861 -7.019 1.00 1.59 H new ATOM 0 HA THR A 24 5.343 -5.056 -7.385 1.00 1.76 H new ATOM 0 HB THR A 24 5.734 -3.138 -8.898 1.00 1.93 H new ATOM 0 HG1 THR A 24 3.893 -1.739 -9.322 1.00 2.65 H new ATOM 0 HG21 THR A 24 3.904 -3.673 -10.534 1.00 2.03 H new ATOM 0 HG22 THR A 24 4.564 -5.137 -9.767 1.00 2.03 H new ATOM 0 HG23 THR A 24 3.003 -4.475 -9.226 1.00 2.03 H new ATOM 352 N CYS A 25 5.264 -2.729 -5.217 1.00 1.39 N ATOM 353 CA CYS A 25 5.985 -2.171 -4.070 1.00 1.32 C ATOM 354 C CYS A 25 6.835 -3.196 -3.295 1.00 1.37 C ATOM 355 O CYS A 25 7.712 -2.804 -2.522 1.00 2.66 O ATOM 356 CB CYS A 25 4.917 -1.610 -3.129 1.00 1.13 C ATOM 357 SG CYS A 25 4.118 -2.984 -2.262 1.00 1.18 S ATOM 0 H CYS A 25 4.253 -2.675 -5.093 1.00 1.39 H new ATOM 0 HA CYS A 25 6.687 -1.424 -4.439 1.00 1.32 H new ATOM 0 HB2 CYS A 25 5.369 -0.924 -2.412 1.00 1.13 H new ATOM 0 HB3 CYS A 25 4.179 -1.040 -3.694 1.00 1.13 H new ATOM 0 HG CYS A 25 4.448 -2.954 -1.005 1.00 1.18 H new ATOM 362 N ARG A 26 6.581 -4.498 -3.505 1.00 1.89 N ATOM 363 CA ARG A 26 7.276 -5.651 -2.901 1.00 2.25 C ATOM 364 C ARG A 26 7.118 -5.795 -1.377 1.00 1.60 C ATOM 365 O ARG A 26 7.907 -6.510 -0.763 1.00 1.98 O ATOM 366 CB ARG A 26 8.748 -5.712 -3.362 1.00 3.27 C ATOM 367 CG ARG A 26 8.928 -5.498 -4.877 1.00 4.22 C ATOM 368 CD ARG A 26 10.392 -5.599 -5.324 1.00 4.28 C ATOM 369 NE ARG A 26 11.179 -4.526 -4.697 1.00 3.85 N ATOM 370 CZ ARG A 26 12.423 -4.155 -4.908 1.00 4.24 C ATOM 371 NH1 ARG A 26 13.230 -4.719 -5.751 1.00 4.95 N ATOM 372 NH2 ARG A 26 12.890 -3.137 -4.257 1.00 4.89 N ATOM 0 H ARG A 26 5.840 -4.794 -4.140 1.00 1.89 H new ATOM 0 HA ARG A 26 6.760 -6.531 -3.284 1.00 2.25 H new ATOM 0 HB2 ARG A 26 9.320 -4.955 -2.826 1.00 3.27 H new ATOM 0 HB3 ARG A 26 9.166 -6.681 -3.088 1.00 3.27 H new ATOM 0 HG2 ARG A 26 8.337 -6.238 -5.416 1.00 4.22 H new ATOM 0 HG3 ARG A 26 8.537 -4.518 -5.149 1.00 4.22 H new ATOM 0 HD2 ARG A 26 10.800 -6.571 -5.047 1.00 4.28 H new ATOM 0 HD3 ARG A 26 10.457 -5.523 -6.409 1.00 4.28 H new ATOM 0 HE ARG A 26 10.683 -3.986 -3.988 1.00 3.85 H new ATOM 0 HH11 ARG A 26 12.912 -5.511 -6.309 1.00 4.95 H new ATOM 0 HH12 ARG A 26 14.183 -4.370 -5.856 1.00 4.95 H new ATOM 0 HH21 ARG A 26 12.295 -2.639 -3.595 1.00 4.89 H new ATOM 0 HH22 ARG A 26 13.852 -2.834 -4.407 1.00 4.89 H new ATOM 386 N GLN A 27 6.090 -5.182 -0.774 1.00 1.20 N ATOM 387 CA GLN A 27 5.735 -5.369 0.651 1.00 1.49 C ATOM 388 C GLN A 27 4.226 -5.617 0.901 1.00 1.46 C ATOM 389 O GLN A 27 3.780 -5.722 2.042 1.00 2.61 O ATOM 390 CB GLN A 27 6.302 -4.189 1.464 1.00 2.22 C ATOM 391 CG GLN A 27 6.740 -4.520 2.905 1.00 2.97 C ATOM 392 CD GLN A 27 7.790 -5.627 3.032 1.00 3.01 C ATOM 393 OE1 GLN A 27 7.755 -6.453 3.935 1.00 3.37 O ATOM 394 NE2 GLN A 27 8.781 -5.708 2.176 1.00 3.79 N ATOM 0 H GLN A 27 5.471 -4.534 -1.262 1.00 1.20 H new ATOM 0 HA GLN A 27 6.197 -6.294 0.997 1.00 1.49 H new ATOM 0 HB2 GLN A 27 7.159 -3.781 0.928 1.00 2.22 H new ATOM 0 HB3 GLN A 27 5.547 -3.403 1.504 1.00 2.22 H new ATOM 0 HG2 GLN A 27 7.134 -3.614 3.365 1.00 2.97 H new ATOM 0 HG3 GLN A 27 5.859 -4.810 3.477 1.00 2.97 H new ATOM 0 HE21 GLN A 27 8.848 -5.040 1.409 1.00 3.79 H new ATOM 0 HE22 GLN A 27 9.485 -6.439 2.278 1.00 3.79 H new ATOM 403 N PHE A 28 3.439 -5.775 -0.167 1.00 0.80 N ATOM 404 CA PHE A 28 2.029 -6.183 -0.130 1.00 0.67 C ATOM 405 C PHE A 28 1.824 -7.615 0.404 1.00 0.79 C ATOM 406 O PHE A 28 2.737 -8.450 0.344 1.00 1.29 O ATOM 407 CB PHE A 28 1.488 -6.044 -1.554 1.00 0.75 C ATOM 408 CG PHE A 28 0.027 -6.396 -1.766 1.00 0.74 C ATOM 409 CD1 PHE A 28 -0.983 -5.530 -1.308 1.00 2.33 C ATOM 410 CD2 PHE A 28 -0.325 -7.586 -2.431 1.00 1.79 C ATOM 411 CE1 PHE A 28 -2.337 -5.857 -1.505 1.00 2.63 C ATOM 412 CE2 PHE A 28 -1.678 -7.910 -2.635 1.00 1.71 C ATOM 413 CZ PHE A 28 -2.683 -7.046 -2.167 1.00 1.34 C ATOM 0 H PHE A 28 3.777 -5.617 -1.116 1.00 0.80 H new ATOM 0 HA PHE A 28 1.488 -5.543 0.567 1.00 0.67 H new ATOM 0 HB2 PHE A 28 1.640 -5.014 -1.877 1.00 0.75 H new ATOM 0 HB3 PHE A 28 2.088 -6.675 -2.209 1.00 0.75 H new ATOM 0 HD1 PHE A 28 -0.718 -4.612 -0.804 1.00 2.33 H new ATOM 0 HD2 PHE A 28 0.447 -8.253 -2.786 1.00 1.79 H new ATOM 0 HE1 PHE A 28 -3.110 -5.194 -1.147 1.00 2.63 H new ATOM 0 HE2 PHE A 28 -1.944 -8.821 -3.150 1.00 1.71 H new ATOM 0 HZ PHE A 28 -3.723 -7.297 -2.317 1.00 1.34 H new ATOM 423 N ARG A 29 0.610 -7.905 0.889 1.00 0.77 N ATOM 424 CA ARG A 29 0.203 -9.164 1.535 1.00 0.88 C ATOM 425 C ARG A 29 -1.136 -9.659 0.940 1.00 0.95 C ATOM 426 O ARG A 29 -2.185 -9.087 1.238 1.00 1.00 O ATOM 427 CB ARG A 29 0.141 -8.887 3.049 1.00 0.90 C ATOM 428 CG ARG A 29 -0.445 -10.034 3.869 1.00 1.63 C ATOM 429 CD ARG A 29 -0.568 -9.706 5.363 1.00 2.62 C ATOM 430 NE ARG A 29 -1.197 -10.822 6.098 1.00 3.38 N ATOM 431 CZ ARG A 29 -1.729 -10.799 7.306 1.00 4.75 C ATOM 432 NH1 ARG A 29 -1.847 -9.713 8.008 1.00 6.01 N ATOM 433 NH2 ARG A 29 -2.164 -11.896 7.849 1.00 5.31 N ATOM 0 H ARG A 29 -0.157 -7.234 0.840 1.00 0.77 H new ATOM 0 HA ARG A 29 0.914 -9.971 1.355 1.00 0.88 H new ATOM 0 HB2 ARG A 29 1.147 -8.674 3.410 1.00 0.90 H new ATOM 0 HB3 ARG A 29 -0.456 -7.991 3.219 1.00 0.90 H new ATOM 0 HG2 ARG A 29 -1.430 -10.287 3.477 1.00 1.63 H new ATOM 0 HG3 ARG A 29 0.183 -10.917 3.748 1.00 1.63 H new ATOM 0 HD2 ARG A 29 0.420 -9.503 5.777 1.00 2.62 H new ATOM 0 HD3 ARG A 29 -1.160 -8.800 5.493 1.00 2.62 H new ATOM 0 HE ARG A 29 -1.224 -11.719 5.614 1.00 3.38 H new ATOM 0 HH11 ARG A 29 -1.521 -8.824 7.630 1.00 6.01 H new ATOM 0 HH12 ARG A 29 -2.266 -9.749 8.937 1.00 6.01 H new ATOM 0 HH21 ARG A 29 -2.095 -12.778 7.342 1.00 5.31 H new ATOM 0 HH22 ARG A 29 -2.575 -11.875 8.783 1.00 5.31 H new ATOM 447 N PRO A 30 -1.151 -10.714 0.105 1.00 1.09 N ATOM 448 CA PRO A 30 -2.361 -11.117 -0.610 1.00 1.21 C ATOM 449 C PRO A 30 -3.434 -11.759 0.300 1.00 1.36 C ATOM 450 O PRO A 30 -3.094 -12.351 1.333 1.00 1.47 O ATOM 451 CB PRO A 30 -1.880 -12.081 -1.702 1.00 1.41 C ATOM 452 CG PRO A 30 -0.623 -12.698 -1.095 1.00 1.72 C ATOM 453 CD PRO A 30 -0.022 -11.540 -0.300 1.00 1.32 C ATOM 0 HA PRO A 30 -2.868 -10.246 -1.025 1.00 1.21 H new ATOM 0 HB2 PRO A 30 -2.630 -12.838 -1.930 1.00 1.41 H new ATOM 0 HB3 PRO A 30 -1.662 -11.558 -2.633 1.00 1.41 H new ATOM 0 HG2 PRO A 30 -0.859 -13.548 -0.454 1.00 1.72 H new ATOM 0 HG3 PRO A 30 0.061 -13.058 -1.863 1.00 1.72 H new ATOM 0 HD2 PRO A 30 0.528 -11.904 0.568 1.00 1.32 H new ATOM 0 HD3 PRO A 30 0.682 -10.971 -0.908 1.00 1.32 H new ATOM 461 N PRO A 31 -4.725 -11.712 -0.100 1.00 1.48 N ATOM 462 CA PRO A 31 -5.237 -11.068 -1.320 1.00 1.55 C ATOM 463 C PRO A 31 -5.500 -9.554 -1.217 1.00 1.43 C ATOM 464 O PRO A 31 -5.647 -8.911 -2.259 1.00 1.60 O ATOM 465 CB PRO A 31 -6.535 -11.813 -1.667 1.00 1.83 C ATOM 466 CG PRO A 31 -6.442 -13.115 -0.877 1.00 1.89 C ATOM 467 CD PRO A 31 -5.730 -12.645 0.387 1.00 1.68 C ATOM 0 HA PRO A 31 -4.469 -11.138 -2.091 1.00 1.55 H new ATOM 0 HB2 PRO A 31 -7.414 -11.236 -1.381 1.00 1.83 H new ATOM 0 HB3 PRO A 31 -6.612 -12.002 -2.738 1.00 1.83 H new ATOM 0 HG2 PRO A 31 -7.424 -13.538 -0.663 1.00 1.89 H new ATOM 0 HG3 PRO A 31 -5.875 -13.879 -1.409 1.00 1.89 H new ATOM 0 HD2 PRO A 31 -6.421 -12.162 1.078 1.00 1.68 H new ATOM 0 HD3 PRO A 31 -5.275 -13.479 0.922 1.00 1.68 H new ATOM 475 N SER A 32 -5.585 -8.991 -0.001 1.00 1.22 N ATOM 476 CA SER A 32 -6.172 -7.655 0.241 1.00 1.27 C ATOM 477 C SER A 32 -5.515 -6.855 1.382 1.00 1.07 C ATOM 478 O SER A 32 -6.154 -5.971 1.953 1.00 1.18 O ATOM 479 CB SER A 32 -7.683 -7.786 0.547 1.00 1.55 C ATOM 480 OG SER A 32 -8.353 -8.809 -0.180 1.00 2.05 O ATOM 0 H SER A 32 -5.249 -9.447 0.847 1.00 1.22 H new ATOM 0 HA SER A 32 -5.990 -7.099 -0.679 1.00 1.27 H new ATOM 0 HB2 SER A 32 -7.808 -7.976 1.613 1.00 1.55 H new ATOM 0 HB3 SER A 32 -8.166 -6.833 0.334 1.00 1.55 H new ATOM 0 HG SER A 32 -9.299 -8.824 0.074 1.00 2.05 H new ATOM 486 N SER A 33 -4.269 -7.153 1.759 1.00 0.87 N ATOM 487 CA SER A 33 -3.596 -6.601 2.950 1.00 0.73 C ATOM 488 C SER A 33 -2.174 -6.097 2.644 1.00 0.52 C ATOM 489 O SER A 33 -1.658 -6.256 1.542 1.00 0.51 O ATOM 490 CB SER A 33 -3.566 -7.667 4.055 1.00 0.79 C ATOM 491 OG SER A 33 -4.872 -8.049 4.449 1.00 1.16 O ATOM 0 H SER A 33 -3.681 -7.801 1.235 1.00 0.87 H new ATOM 0 HA SER A 33 -4.166 -5.734 3.285 1.00 0.73 H new ATOM 0 HB2 SER A 33 -3.022 -8.543 3.701 1.00 0.79 H new ATOM 0 HB3 SER A 33 -3.023 -7.281 4.918 1.00 0.79 H new ATOM 0 HG SER A 33 -4.816 -8.730 5.152 1.00 1.16 H new ATOM 497 N CYS A 34 -1.504 -5.489 3.624 1.00 0.53 N ATOM 498 CA CYS A 34 -0.125 -5.001 3.520 1.00 0.56 C ATOM 499 C CYS A 34 0.727 -5.403 4.736 1.00 0.80 C ATOM 500 O CYS A 34 0.205 -5.499 5.846 1.00 1.13 O ATOM 501 CB CYS A 34 -0.202 -3.486 3.351 1.00 0.60 C ATOM 502 SG CYS A 34 1.445 -2.806 3.230 1.00 0.82 S ATOM 0 H CYS A 34 -1.917 -5.317 4.540 1.00 0.53 H new ATOM 0 HA CYS A 34 0.373 -5.455 2.664 1.00 0.56 H new ATOM 0 HB2 CYS A 34 -0.774 -3.239 2.456 1.00 0.60 H new ATOM 0 HB3 CYS A 34 -0.727 -3.043 4.197 1.00 0.60 H new ATOM 0 HG CYS A 34 1.382 -1.598 2.753 1.00 0.82 H new ATOM 507 N ILE A 35 2.034 -5.622 4.544 1.00 1.30 N ATOM 508 CA ILE A 35 2.999 -5.822 5.649 1.00 1.71 C ATOM 509 C ILE A 35 3.587 -4.482 6.129 1.00 1.90 C ATOM 510 O ILE A 35 4.142 -4.422 7.224 1.00 2.39 O ATOM 511 CB ILE A 35 4.054 -6.888 5.253 1.00 2.07 C ATOM 512 CG1 ILE A 35 3.393 -8.285 5.240 1.00 2.34 C ATOM 513 CG2 ILE A 35 5.292 -6.958 6.164 1.00 2.79 C ATOM 514 CD1 ILE A 35 3.975 -9.198 4.155 1.00 2.96 C ATOM 0 H ILE A 35 2.460 -5.667 3.618 1.00 1.30 H new ATOM 0 HA ILE A 35 2.481 -6.223 6.520 1.00 1.71 H new ATOM 0 HB ILE A 35 4.409 -6.581 4.269 1.00 2.07 H new ATOM 0 HG12 ILE A 35 3.524 -8.755 6.215 1.00 2.34 H new ATOM 0 HG13 ILE A 35 2.320 -8.175 5.081 1.00 2.34 H new ATOM 0 HG21 ILE A 35 5.967 -7.733 5.802 1.00 2.79 H new ATOM 0 HG22 ILE A 35 5.806 -5.997 6.155 1.00 2.79 H new ATOM 0 HG23 ILE A 35 4.982 -7.194 7.182 1.00 2.79 H new ATOM 0 HD11 ILE A 35 3.476 -10.167 4.189 1.00 2.96 H new ATOM 0 HD12 ILE A 35 3.820 -8.744 3.176 1.00 2.96 H new ATOM 0 HD13 ILE A 35 5.043 -9.333 4.328 1.00 2.96 H new ATOM 526 N THR A 36 3.397 -3.389 5.387 1.00 1.62 N ATOM 527 CA THR A 36 3.715 -2.028 5.847 1.00 1.80 C ATOM 528 C THR A 36 2.546 -1.401 6.610 1.00 1.87 C ATOM 529 O THR A 36 2.765 -0.842 7.688 1.00 2.34 O ATOM 530 CB THR A 36 4.101 -1.120 4.669 1.00 1.72 C ATOM 531 OG1 THR A 36 5.131 -1.703 3.903 1.00 2.14 O ATOM 532 CG2 THR A 36 4.621 0.249 5.101 1.00 2.09 C ATOM 0 H THR A 36 3.015 -3.420 4.442 1.00 1.62 H new ATOM 0 HA THR A 36 4.565 -2.116 6.524 1.00 1.80 H new ATOM 0 HB THR A 36 3.179 -0.999 4.100 1.00 1.72 H new ATOM 0 HG1 THR A 36 5.046 -1.417 2.969 1.00 2.14 H new ATOM 0 HG21 THR A 36 4.874 0.837 4.219 1.00 2.09 H new ATOM 0 HG22 THR A 36 3.851 0.767 5.673 1.00 2.09 H new ATOM 0 HG23 THR A 36 5.509 0.122 5.720 1.00 2.09 H new ATOM 540 N VAL A 37 1.319 -1.465 6.066 1.00 1.54 N ATOM 541 CA VAL A 37 0.201 -0.617 6.525 1.00 1.67 C ATOM 542 C VAL A 37 -1.008 -1.348 7.117 1.00 1.49 C ATOM 543 O VAL A 37 -1.367 -2.462 6.734 1.00 1.22 O ATOM 544 CB VAL A 37 -0.254 0.416 5.473 1.00 1.79 C ATOM 545 CG1 VAL A 37 0.918 1.259 4.962 1.00 3.53 C ATOM 546 CG2 VAL A 37 -0.996 -0.168 4.270 1.00 1.80 C ATOM 0 H VAL A 37 1.074 -2.098 5.304 1.00 1.54 H new ATOM 0 HA VAL A 37 0.653 -0.088 7.364 1.00 1.67 H new ATOM 0 HB VAL A 37 -0.966 1.037 6.016 1.00 1.79 H new ATOM 0 HG11 VAL A 37 0.557 1.974 4.223 1.00 3.53 H new ATOM 0 HG12 VAL A 37 1.371 1.796 5.796 1.00 3.53 H new ATOM 0 HG13 VAL A 37 1.662 0.608 4.503 1.00 3.53 H new ATOM 0 HG21 VAL A 37 -1.274 0.636 3.589 1.00 1.80 H new ATOM 0 HG22 VAL A 37 -0.349 -0.876 3.752 1.00 1.80 H new ATOM 0 HG23 VAL A 37 -1.895 -0.681 4.611 1.00 1.80 H new ATOM 556 N GLU A 38 -1.660 -0.652 8.047 1.00 1.83 N ATOM 557 CA GLU A 38 -2.914 -1.008 8.718 1.00 1.97 C ATOM 558 C GLU A 38 -4.010 -1.391 7.698 1.00 1.88 C ATOM 559 O GLU A 38 -4.418 -0.570 6.873 1.00 2.04 O ATOM 560 CB GLU A 38 -3.275 0.226 9.564 1.00 2.62 C ATOM 561 CG GLU A 38 -4.455 0.061 10.527 1.00 3.06 C ATOM 562 CD GLU A 38 -4.593 1.306 11.421 1.00 4.15 C ATOM 563 OE1 GLU A 38 -4.078 1.291 12.568 1.00 4.91 O ATOM 564 OE2 GLU A 38 -5.203 2.311 10.977 1.00 4.95 O ATOM 0 H GLU A 38 -1.300 0.243 8.378 1.00 1.83 H new ATOM 0 HA GLU A 38 -2.816 -1.892 9.348 1.00 1.97 H new ATOM 0 HB2 GLU A 38 -2.397 0.514 10.143 1.00 2.62 H new ATOM 0 HB3 GLU A 38 -3.496 1.052 8.888 1.00 2.62 H new ATOM 0 HG2 GLU A 38 -5.375 -0.094 9.963 1.00 3.06 H new ATOM 0 HG3 GLU A 38 -4.308 -0.825 11.145 1.00 3.06 H new ATOM 571 N SER A 39 -4.464 -2.650 7.746 1.00 1.74 N ATOM 572 CA SER A 39 -5.162 -3.361 6.654 1.00 1.70 C ATOM 573 C SER A 39 -6.606 -3.771 7.031 1.00 1.75 C ATOM 574 O SER A 39 -6.967 -3.619 8.203 1.00 1.93 O ATOM 575 CB SER A 39 -4.301 -4.582 6.292 1.00 1.98 C ATOM 576 OG SER A 39 -3.172 -4.167 5.546 1.00 3.16 O ATOM 0 H SER A 39 -4.353 -3.229 8.578 1.00 1.74 H new ATOM 0 HA SER A 39 -5.276 -2.697 5.797 1.00 1.70 H new ATOM 0 HB2 SER A 39 -3.981 -5.095 7.199 1.00 1.98 H new ATOM 0 HB3 SER A 39 -4.889 -5.295 5.714 1.00 1.98 H new ATOM 0 HG SER A 39 -2.623 -3.566 6.091 1.00 3.16 H new ATOM 582 N PRO A 40 -7.476 -4.250 6.106 1.00 1.86 N ATOM 583 CA PRO A 40 -7.307 -4.417 4.649 1.00 1.74 C ATOM 584 C PRO A 40 -7.067 -3.111 3.879 1.00 1.55 C ATOM 585 O PRO A 40 -7.352 -2.021 4.387 1.00 1.71 O ATOM 586 CB PRO A 40 -8.588 -5.100 4.146 1.00 2.19 C ATOM 587 CG PRO A 40 -9.141 -5.791 5.386 1.00 2.77 C ATOM 588 CD PRO A 40 -8.763 -4.813 6.491 1.00 2.34 C ATOM 0 HA PRO A 40 -6.408 -5.007 4.470 1.00 1.74 H new ATOM 0 HB2 PRO A 40 -9.296 -4.376 3.742 1.00 2.19 H new ATOM 0 HB3 PRO A 40 -8.375 -5.815 3.351 1.00 2.19 H new ATOM 0 HG2 PRO A 40 -10.219 -5.939 5.324 1.00 2.77 H new ATOM 0 HG3 PRO A 40 -8.693 -6.773 5.540 1.00 2.77 H new ATOM 0 HD2 PRO A 40 -9.516 -4.031 6.594 1.00 2.34 H new ATOM 0 HD3 PRO A 40 -8.695 -5.319 7.454 1.00 2.34 H new ATOM 596 N ILE A 41 -6.563 -3.234 2.650 1.00 1.36 N ATOM 597 CA ILE A 41 -6.030 -2.144 1.819 1.00 1.27 C ATOM 598 C ILE A 41 -6.409 -2.329 0.333 1.00 1.27 C ATOM 599 O ILE A 41 -6.722 -3.444 -0.098 1.00 1.32 O ATOM 600 CB ILE A 41 -4.494 -2.097 2.044 1.00 1.16 C ATOM 601 CG1 ILE A 41 -3.864 -0.717 1.797 1.00 1.90 C ATOM 602 CG2 ILE A 41 -3.752 -3.148 1.198 1.00 1.56 C ATOM 603 CD1 ILE A 41 -4.341 0.355 2.786 1.00 3.01 C ATOM 0 H ILE A 41 -6.511 -4.138 2.181 1.00 1.36 H new ATOM 0 HA ILE A 41 -6.468 -1.189 2.109 1.00 1.27 H new ATOM 0 HB ILE A 41 -4.374 -2.326 3.103 1.00 1.16 H new ATOM 0 HG12 ILE A 41 -2.779 -0.804 1.862 1.00 1.90 H new ATOM 0 HG13 ILE A 41 -4.098 -0.395 0.782 1.00 1.90 H new ATOM 0 HG21 ILE A 41 -2.681 -3.078 1.388 1.00 1.56 H new ATOM 0 HG22 ILE A 41 -4.104 -4.144 1.465 1.00 1.56 H new ATOM 0 HG23 ILE A 41 -3.945 -2.967 0.141 1.00 1.56 H new ATOM 0 HD11 ILE A 41 -3.858 1.304 2.555 1.00 3.01 H new ATOM 0 HD12 ILE A 41 -5.422 0.469 2.705 1.00 3.01 H new ATOM 0 HD13 ILE A 41 -4.083 0.054 3.801 1.00 3.01 H new ATOM 615 N SER A 42 -6.351 -1.267 -0.482 1.00 1.26 N ATOM 616 CA SER A 42 -6.483 -1.404 -1.940 1.00 1.20 C ATOM 617 C SER A 42 -5.212 -2.008 -2.533 1.00 1.06 C ATOM 618 O SER A 42 -4.119 -1.468 -2.366 1.00 1.13 O ATOM 619 CB SER A 42 -6.763 -0.061 -2.622 1.00 1.32 C ATOM 620 OG SER A 42 -7.144 -0.265 -3.976 1.00 1.55 O ATOM 0 H SER A 42 -6.214 -0.309 -0.160 1.00 1.26 H new ATOM 0 HA SER A 42 -7.332 -2.063 -2.122 1.00 1.20 H new ATOM 0 HB2 SER A 42 -7.555 0.467 -2.090 1.00 1.32 H new ATOM 0 HB3 SER A 42 -5.875 0.569 -2.578 1.00 1.32 H new ATOM 0 HG SER A 42 -7.322 0.601 -4.400 1.00 1.55 H new ATOM 626 N GLU A 43 -5.357 -3.065 -3.327 1.00 1.20 N ATOM 627 CA GLU A 43 -4.301 -3.760 -4.079 1.00 1.49 C ATOM 628 C GLU A 43 -3.724 -2.936 -5.260 1.00 1.69 C ATOM 629 O GLU A 43 -3.323 -3.487 -6.291 1.00 2.29 O ATOM 630 CB GLU A 43 -4.795 -5.166 -4.484 1.00 2.06 C ATOM 631 CG GLU A 43 -6.074 -5.197 -5.342 1.00 2.40 C ATOM 632 CD GLU A 43 -7.348 -5.339 -4.495 1.00 3.66 C ATOM 633 OE1 GLU A 43 -7.778 -4.347 -3.860 1.00 4.74 O ATOM 634 OE2 GLU A 43 -7.950 -6.441 -4.477 1.00 4.50 O ATOM 0 H GLU A 43 -6.272 -3.491 -3.476 1.00 1.20 H new ATOM 0 HA GLU A 43 -3.442 -3.880 -3.418 1.00 1.49 H new ATOM 0 HB2 GLU A 43 -3.998 -5.668 -5.032 1.00 2.06 H new ATOM 0 HB3 GLU A 43 -4.972 -5.745 -3.578 1.00 2.06 H new ATOM 0 HG2 GLU A 43 -6.134 -4.282 -5.932 1.00 2.40 H new ATOM 0 HG3 GLU A 43 -6.015 -6.027 -6.046 1.00 2.40 H new ATOM 641 N ASN A 44 -3.725 -1.603 -5.135 1.00 1.89 N ATOM 642 CA ASN A 44 -3.296 -0.655 -6.163 1.00 2.28 C ATOM 643 C ASN A 44 -2.645 0.653 -5.642 1.00 2.34 C ATOM 644 O ASN A 44 -1.960 1.326 -6.411 1.00 3.18 O ATOM 645 CB ASN A 44 -4.536 -0.332 -7.026 1.00 2.41 C ATOM 646 CG ASN A 44 -4.182 0.028 -8.456 1.00 3.61 C ATOM 647 OD1 ASN A 44 -3.126 -0.313 -8.965 1.00 4.67 O ATOM 648 ND2 ASN A 44 -5.072 0.670 -9.169 1.00 4.22 N ATOM 0 H ASN A 44 -4.037 -1.141 -4.281 1.00 1.89 H new ATOM 0 HA ASN A 44 -2.497 -1.133 -6.730 1.00 2.28 H new ATOM 0 HB2 ASN A 44 -5.205 -1.193 -7.028 1.00 2.41 H new ATOM 0 HB3 ASN A 44 -5.082 0.495 -6.573 1.00 2.41 H new ATOM 0 HD21 ASN A 44 -4.883 0.885 -10.148 1.00 4.22 H new ATOM 0 HD22 ASN A 44 -5.955 0.956 -8.746 1.00 4.22 H new ATOM 655 N GLY A 45 -2.839 1.030 -4.369 1.00 1.84 N ATOM 656 CA GLY A 45 -2.635 2.410 -3.884 1.00 2.01 C ATOM 657 C GLY A 45 -1.225 2.998 -4.029 1.00 2.32 C ATOM 658 O GLY A 45 -1.058 4.070 -4.613 1.00 3.35 O ATOM 0 H GLY A 45 -3.144 0.385 -3.640 1.00 1.84 H new ATOM 0 HA2 GLY A 45 -3.330 3.062 -4.414 1.00 2.01 H new ATOM 0 HA3 GLY A 45 -2.909 2.442 -2.829 1.00 2.01 H new ATOM 662 N TRP A 46 -0.219 2.257 -3.558 1.00 2.11 N ATOM 663 CA TRP A 46 1.182 2.673 -3.384 1.00 2.95 C ATOM 664 C TRP A 46 1.439 3.773 -2.341 1.00 2.57 C ATOM 665 O TRP A 46 0.820 4.840 -2.330 1.00 2.69 O ATOM 666 CB TRP A 46 1.893 2.941 -4.715 1.00 4.15 C ATOM 667 CG TRP A 46 3.382 3.134 -4.666 1.00 5.36 C ATOM 668 CD1 TRP A 46 4.263 2.377 -3.972 1.00 5.64 C ATOM 669 CD2 TRP A 46 4.196 4.127 -5.366 1.00 6.64 C ATOM 670 NE1 TRP A 46 5.542 2.859 -4.149 1.00 6.94 N ATOM 671 CE2 TRP A 46 5.563 3.935 -5.005 1.00 7.59 C ATOM 672 CE3 TRP A 46 3.923 5.160 -6.289 1.00 7.21 C ATOM 673 CZ2 TRP A 46 6.597 4.733 -5.516 1.00 8.95 C ATOM 674 CZ3 TRP A 46 4.953 5.972 -6.806 1.00 8.59 C ATOM 675 CH2 TRP A 46 6.289 5.758 -6.426 1.00 9.44 C ATOM 0 H TRP A 46 -0.366 1.290 -3.269 1.00 2.11 H new ATOM 0 HA TRP A 46 1.646 1.794 -2.938 1.00 2.95 H new ATOM 0 HB2 TRP A 46 1.681 2.108 -5.386 1.00 4.15 H new ATOM 0 HB3 TRP A 46 1.451 3.831 -5.162 1.00 4.15 H new ATOM 0 HD1 TRP A 46 4.002 1.521 -3.368 1.00 5.64 H new ATOM 0 HE1 TRP A 46 6.370 2.466 -3.701 1.00 6.94 H new ATOM 0 HE3 TRP A 46 2.905 5.332 -6.605 1.00 7.21 H new ATOM 0 HZ2 TRP A 46 7.619 4.561 -5.213 1.00 8.95 H new ATOM 0 HZ3 TRP A 46 4.714 6.765 -7.499 1.00 8.59 H new ATOM 0 HH2 TRP A 46 7.075 6.378 -6.831 1.00 9.44 H new ATOM 686 N CYS A 47 2.400 3.507 -1.457 1.00 2.27 N ATOM 687 CA CYS A 47 2.765 4.358 -0.333 1.00 1.89 C ATOM 688 C CYS A 47 4.123 5.060 -0.527 1.00 2.11 C ATOM 689 O CYS A 47 4.595 5.267 -1.650 1.00 2.59 O ATOM 690 CB CYS A 47 2.678 3.458 0.909 1.00 1.60 C ATOM 691 SG CYS A 47 4.002 2.244 0.942 1.00 1.53 S ATOM 0 H CYS A 47 2.965 2.660 -1.509 1.00 2.27 H new ATOM 0 HA CYS A 47 2.086 5.204 -0.227 1.00 1.89 H new ATOM 0 HB2 CYS A 47 2.725 4.073 1.808 1.00 1.60 H new ATOM 0 HB3 CYS A 47 1.715 2.947 0.922 1.00 1.60 H new ATOM 0 HG CYS A 47 3.682 1.232 0.191 1.00 1.53 H new ATOM 696 N ARG A 48 4.744 5.460 0.589 1.00 2.14 N ATOM 697 CA ARG A 48 6.123 5.970 0.680 1.00 2.61 C ATOM 698 C ARG A 48 7.010 5.079 1.566 1.00 2.57 C ATOM 699 O ARG A 48 8.232 5.149 1.451 1.00 3.04 O ATOM 700 CB ARG A 48 6.108 7.428 1.190 1.00 3.11 C ATOM 701 CG ARG A 48 5.314 8.414 0.308 1.00 2.46 C ATOM 702 CD ARG A 48 6.007 8.712 -1.028 1.00 3.21 C ATOM 703 NE ARG A 48 5.088 9.313 -2.010 1.00 3.66 N ATOM 704 CZ ARG A 48 4.642 10.557 -2.063 1.00 4.08 C ATOM 705 NH1 ARG A 48 4.974 11.480 -1.208 1.00 4.32 N ATOM 706 NH2 ARG A 48 3.834 10.909 -3.015 1.00 5.21 N ATOM 0 H ARG A 48 4.280 5.437 1.497 1.00 2.14 H new ATOM 0 HA ARG A 48 6.560 5.948 -0.319 1.00 2.61 H new ATOM 0 HB2 ARG A 48 5.687 7.442 2.195 1.00 3.11 H new ATOM 0 HB3 ARG A 48 7.136 7.781 1.270 1.00 3.11 H new ATOM 0 HG2 ARG A 48 4.323 8.003 0.114 1.00 2.46 H new ATOM 0 HG3 ARG A 48 5.171 9.347 0.853 1.00 2.46 H new ATOM 0 HD2 ARG A 48 6.846 9.387 -0.858 1.00 3.21 H new ATOM 0 HD3 ARG A 48 6.418 7.789 -1.436 1.00 3.21 H new ATOM 0 HE ARG A 48 4.752 8.689 -2.744 1.00 3.66 H new ATOM 0 HH11 ARG A 48 5.612 11.261 -0.443 1.00 4.32 H new ATOM 0 HH12 ARG A 48 4.596 12.423 -1.303 1.00 4.32 H new ATOM 0 HH21 ARG A 48 3.546 10.228 -3.717 1.00 5.21 H new ATOM 0 HH22 ARG A 48 3.487 11.867 -3.061 1.00 5.21 H new ATOM 720 N LEU A 49 6.419 4.230 2.415 1.00 2.13 N ATOM 721 CA LEU A 49 7.109 3.400 3.417 1.00 2.28 C ATOM 722 C LEU A 49 7.311 1.927 2.996 1.00 2.04 C ATOM 723 O LEU A 49 7.901 1.149 3.751 1.00 2.80 O ATOM 724 CB LEU A 49 6.373 3.576 4.761 1.00 2.82 C ATOM 725 CG LEU A 49 7.123 3.148 6.040 1.00 3.72 C ATOM 726 CD1 LEU A 49 8.375 3.989 6.290 1.00 4.08 C ATOM 727 CD2 LEU A 49 6.193 3.302 7.243 1.00 4.63 C ATOM 0 H LEU A 49 5.408 4.095 2.426 1.00 2.13 H new ATOM 0 HA LEU A 49 8.137 3.748 3.520 1.00 2.28 H new ATOM 0 HB2 LEU A 49 6.104 4.627 4.863 1.00 2.82 H new ATOM 0 HB3 LEU A 49 5.441 3.012 4.712 1.00 2.82 H new ATOM 0 HG LEU A 49 7.431 2.111 5.904 1.00 3.72 H new ATOM 0 HD11 LEU A 49 8.866 3.648 7.201 1.00 4.08 H new ATOM 0 HD12 LEU A 49 9.059 3.883 5.448 1.00 4.08 H new ATOM 0 HD13 LEU A 49 8.094 5.036 6.399 1.00 4.08 H new ATOM 0 HD21 LEU A 49 6.718 3.001 8.150 1.00 4.63 H new ATOM 0 HD22 LEU A 49 5.883 4.343 7.332 1.00 4.63 H new ATOM 0 HD23 LEU A 49 5.314 2.672 7.106 1.00 4.63 H new ATOM 739 N TYR A 50 6.878 1.541 1.793 1.00 1.47 N ATOM 740 CA TYR A 50 7.172 0.247 1.163 1.00 1.67 C ATOM 741 C TYR A 50 8.674 -0.110 1.150 1.00 2.63 C ATOM 742 O TYR A 50 9.550 0.755 1.285 1.00 2.91 O ATOM 743 CB TYR A 50 6.616 0.221 -0.270 1.00 1.58 C ATOM 744 CG TYR A 50 7.353 1.116 -1.256 1.00 2.29 C ATOM 745 CD1 TYR A 50 7.091 2.499 -1.303 1.00 3.41 C ATOM 746 CD2 TYR A 50 8.329 0.564 -2.106 1.00 3.35 C ATOM 747 CE1 TYR A 50 7.841 3.329 -2.160 1.00 4.36 C ATOM 748 CE2 TYR A 50 9.059 1.384 -2.986 1.00 4.46 C ATOM 749 CZ TYR A 50 8.830 2.774 -3.002 1.00 4.61 C ATOM 750 OH TYR A 50 9.535 3.577 -3.841 1.00 5.83 O ATOM 0 H TYR A 50 6.293 2.139 1.210 1.00 1.47 H new ATOM 0 HA TYR A 50 6.681 -0.510 1.775 1.00 1.67 H new ATOM 0 HB2 TYR A 50 6.647 -0.804 -0.638 1.00 1.58 H new ATOM 0 HB3 TYR A 50 5.568 0.519 -0.244 1.00 1.58 H new ATOM 0 HD1 TYR A 50 6.316 2.923 -0.682 1.00 3.41 H new ATOM 0 HD2 TYR A 50 8.520 -0.499 -2.083 1.00 3.35 H new ATOM 0 HE1 TYR A 50 7.659 4.393 -2.173 1.00 4.36 H new ATOM 0 HE2 TYR A 50 9.793 0.949 -3.648 1.00 4.46 H new ATOM 0 HH TYR A 50 10.176 3.037 -4.349 1.00 5.83 H new