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 34 CYS SG : rot 171:sc= 1.2! USER MOD Set 1.2: A 36 THR OG1 : rot -43:sc= 0.852 USER MOD Set 2.1: A 17 ASN : amide:sc= 0.14 K(o=0.29,f=-1.7) USER MOD Set 2.2: A 20 LYS NZ :NH3+ 169:sc= 0.147 (180deg=0) USER MOD Single : A 6 SER OG : rot 35:sc= 0.0393 USER MOD Single : A 7 HIS : no HD1:sc= -0.0936 K(o=-0.094,f=-2.3) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.842 K(o=0.84,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 180:sc= -1.68! USER MOD Single : A 24 THR OG1 : rot -47:sc= 0.00121 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.3 USER MOD Single : A 27 GLN : amide:sc= -0.0232 K(o=-0.023,f=-1.2) 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 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc=-0.00876 USER MOD Single : A 44 ASN : amide:sc= -0.0101 X(o=-0.01,f=0) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.471 USER MOD Single : A 50 TYR OH : rot 121:sc= 0.00136 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 4.313 2.857 9.014 1.00 3.20 N ATOM 88 CA SER A 6 2.845 2.995 9.026 1.00 2.95 C ATOM 89 C SER A 6 2.318 3.922 7.917 1.00 2.47 C ATOM 90 O SER A 6 3.045 4.747 7.362 1.00 2.39 O ATOM 91 CB SER A 6 2.347 3.509 10.383 1.00 3.12 C ATOM 92 OG SER A 6 2.761 2.697 11.468 1.00 3.88 O ATOM 0 HA SER A 6 2.455 1.994 8.841 1.00 2.95 H new ATOM 0 HB2 SER A 6 2.711 4.525 10.537 1.00 3.12 H new ATOM 0 HB3 SER A 6 1.258 3.560 10.369 1.00 3.12 H new ATOM 0 HG SER A 6 3.658 2.345 11.290 1.00 3.88 H new ATOM 98 N HIS A 7 1.021 3.800 7.632 1.00 2.27 N ATOM 99 CA HIS A 7 0.231 4.492 6.602 1.00 1.90 C ATOM 100 C HIS A 7 0.498 6.000 6.419 1.00 2.04 C ATOM 101 O HIS A 7 0.534 6.467 5.279 1.00 1.97 O ATOM 102 CB HIS A 7 -1.258 4.254 6.931 1.00 2.12 C ATOM 103 CG HIS A 7 -1.761 4.859 8.227 1.00 2.78 C ATOM 104 ND1 HIS A 7 -1.026 5.024 9.405 1.00 3.51 N ATOM 105 CD2 HIS A 7 -3.031 5.303 8.453 1.00 3.23 C ATOM 106 CE1 HIS A 7 -1.850 5.598 10.295 1.00 3.98 C ATOM 107 NE2 HIS A 7 -3.066 5.768 9.750 1.00 3.84 N ATOM 0 H HIS A 7 0.438 3.154 8.165 1.00 2.27 H new ATOM 0 HA HIS A 7 0.537 4.067 5.646 1.00 1.90 H new ATOM 0 HB2 HIS A 7 -1.858 4.651 6.112 1.00 2.12 H new ATOM 0 HB3 HIS A 7 -1.434 3.179 6.963 1.00 2.12 H new ATOM 0 HD2 HIS A 7 -3.851 5.292 7.751 1.00 3.23 H new ATOM 0 HE1 HIS A 7 -1.576 5.881 11.301 1.00 3.98 H new ATOM 0 HE2 HIS A 7 -3.878 6.173 10.217 1.00 3.84 H new ATOM 115 N LYS A 8 0.696 6.767 7.500 1.00 2.48 N ATOM 116 CA LYS A 8 0.949 8.223 7.442 1.00 2.76 C ATOM 117 C LYS A 8 2.391 8.550 7.049 1.00 2.79 C ATOM 118 O LYS A 8 2.583 9.311 6.102 1.00 2.75 O ATOM 119 CB LYS A 8 0.529 8.920 8.754 1.00 3.54 C ATOM 120 CG LYS A 8 -0.996 9.071 8.919 1.00 3.18 C ATOM 121 CD LYS A 8 -1.656 10.115 7.997 1.00 3.64 C ATOM 122 CE LYS A 8 -1.308 11.564 8.377 1.00 4.81 C ATOM 123 NZ LYS A 8 -1.833 12.531 7.382 1.00 5.89 N ATOM 0 H LYS A 8 0.686 6.396 8.450 1.00 2.48 H new ATOM 0 HA LYS A 8 0.321 8.625 6.647 1.00 2.76 H new ATOM 0 HB2 LYS A 8 0.922 8.352 9.598 1.00 3.54 H new ATOM 0 HB3 LYS A 8 0.989 9.908 8.793 1.00 3.54 H new ATOM 0 HG2 LYS A 8 -1.463 8.103 8.737 1.00 3.18 H new ATOM 0 HG3 LYS A 8 -1.209 9.338 9.954 1.00 3.18 H new ATOM 0 HD2 LYS A 8 -1.345 9.931 6.969 1.00 3.64 H new ATOM 0 HD3 LYS A 8 -2.738 9.987 8.030 1.00 3.64 H new ATOM 0 HE2 LYS A 8 -1.721 11.792 9.360 1.00 4.81 H new ATOM 0 HE3 LYS A 8 -0.226 11.671 8.453 1.00 4.81 H new ATOM 0 HZ1 LYS A 8 -1.580 13.498 7.670 1.00 5.89 H new ATOM 0 HZ2 LYS A 8 -1.420 12.328 6.449 1.00 5.89 H new ATOM 0 HZ3 LYS A 8 -2.868 12.446 7.328 1.00 5.89 H new ATOM 137 N ASP A 9 3.398 7.935 7.671 1.00 3.00 N ATOM 138 CA ASP A 9 4.802 8.078 7.239 1.00 3.23 C ATOM 139 C ASP A 9 5.037 7.501 5.824 1.00 2.75 C ATOM 140 O ASP A 9 5.939 7.957 5.116 1.00 3.00 O ATOM 141 CB ASP A 9 5.764 7.405 8.232 1.00 3.85 C ATOM 142 CG ASP A 9 5.783 8.012 9.640 1.00 3.82 C ATOM 143 OD1 ASP A 9 5.810 7.218 10.614 1.00 4.01 O ATOM 144 OD2 ASP A 9 5.826 9.252 9.815 1.00 4.36 O ATOM 0 H ASP A 9 3.273 7.328 8.481 1.00 3.00 H new ATOM 0 HA ASP A 9 5.007 9.148 7.212 1.00 3.23 H new ATOM 0 HB2 ASP A 9 5.498 6.351 8.312 1.00 3.85 H new ATOM 0 HB3 ASP A 9 6.773 7.449 7.822 1.00 3.85 H new ATOM 149 N ALA A 10 4.214 6.539 5.388 1.00 2.21 N ATOM 150 CA ALA A 10 4.199 5.994 4.026 1.00 1.89 C ATOM 151 C ALA A 10 3.391 6.841 3.011 1.00 1.70 C ATOM 152 O ALA A 10 3.458 6.594 1.803 1.00 1.75 O ATOM 153 CB ALA A 10 3.697 4.546 4.098 1.00 1.80 C ATOM 0 H ALA A 10 3.518 6.105 5.994 1.00 2.21 H new ATOM 0 HA ALA A 10 5.217 6.025 3.637 1.00 1.89 H new ATOM 0 HB1 ALA A 10 3.677 4.118 3.096 1.00 1.80 H new ATOM 0 HB2 ALA A 10 4.365 3.960 4.729 1.00 1.80 H new ATOM 0 HB3 ALA A 10 2.692 4.530 4.520 1.00 1.80 H new ATOM 159 N GLY A 11 2.630 7.842 3.472 1.00 1.83 N ATOM 160 CA GLY A 11 1.883 8.785 2.632 1.00 2.17 C ATOM 161 C GLY A 11 0.675 8.189 1.895 1.00 1.65 C ATOM 162 O GLY A 11 0.478 8.488 0.714 1.00 1.56 O ATOM 0 H GLY A 11 2.514 8.023 4.469 1.00 1.83 H new ATOM 0 HA2 GLY A 11 1.537 9.608 3.257 1.00 2.17 H new ATOM 0 HA3 GLY A 11 2.565 9.209 1.895 1.00 2.17 H new ATOM 166 N TYR A 12 -0.120 7.323 2.533 1.00 1.56 N ATOM 167 CA TYR A 12 -1.268 6.672 1.880 1.00 1.34 C ATOM 168 C TYR A 12 -2.455 7.618 1.579 1.00 1.37 C ATOM 169 O TYR A 12 -2.717 8.583 2.309 1.00 1.62 O ATOM 170 CB TYR A 12 -1.675 5.384 2.622 1.00 1.47 C ATOM 171 CG TYR A 12 -2.839 5.522 3.589 1.00 2.10 C ATOM 172 CD1 TYR A 12 -2.843 6.533 4.572 1.00 2.06 C ATOM 173 CD2 TYR A 12 -3.948 4.660 3.467 1.00 3.59 C ATOM 174 CE1 TYR A 12 -3.961 6.706 5.407 1.00 2.68 C ATOM 175 CE2 TYR A 12 -5.072 4.836 4.299 1.00 4.30 C ATOM 176 CZ TYR A 12 -5.087 5.868 5.266 1.00 3.60 C ATOM 177 OH TYR A 12 -6.168 6.068 6.068 1.00 4.38 O ATOM 0 H TYR A 12 0.010 7.053 3.508 1.00 1.56 H new ATOM 0 HA TYR A 12 -0.926 6.376 0.888 1.00 1.34 H new ATOM 0 HB2 TYR A 12 -1.929 4.625 1.882 1.00 1.47 H new ATOM 0 HB3 TYR A 12 -0.810 5.015 3.173 1.00 1.47 H new ATOM 0 HD1 TYR A 12 -1.984 7.177 4.684 1.00 2.06 H new ATOM 0 HD2 TYR A 12 -3.936 3.865 2.736 1.00 3.59 H new ATOM 0 HE1 TYR A 12 -3.958 7.482 6.158 1.00 2.68 H new ATOM 0 HE2 TYR A 12 -5.925 4.181 4.198 1.00 4.30 H new ATOM 0 HH TYR A 12 -6.863 5.412 5.850 1.00 4.38 H new ATOM 187 N GLN A 13 -3.173 7.342 0.486 1.00 1.34 N ATOM 188 CA GLN A 13 -4.384 8.055 0.041 1.00 1.63 C ATOM 189 C GLN A 13 -5.222 7.175 -0.914 1.00 1.53 C ATOM 190 O GLN A 13 -4.762 6.118 -1.336 1.00 1.60 O ATOM 191 CB GLN A 13 -4.004 9.394 -0.628 1.00 2.20 C ATOM 192 CG GLN A 13 -2.897 9.290 -1.691 1.00 1.94 C ATOM 193 CD GLN A 13 -2.920 10.465 -2.666 1.00 2.61 C ATOM 194 OE1 GLN A 13 -2.964 11.630 -2.286 1.00 2.69 O ATOM 195 NE2 GLN A 13 -2.952 10.212 -3.952 1.00 4.05 N ATOM 0 H GLN A 13 -2.918 6.582 -0.144 1.00 1.34 H new ATOM 0 HA GLN A 13 -4.997 8.272 0.916 1.00 1.63 H new ATOM 0 HB2 GLN A 13 -4.895 9.819 -1.091 1.00 2.20 H new ATOM 0 HB3 GLN A 13 -3.682 10.092 0.145 1.00 2.20 H new ATOM 0 HG2 GLN A 13 -1.926 9.248 -1.198 1.00 1.94 H new ATOM 0 HG3 GLN A 13 -3.014 8.358 -2.245 1.00 1.94 H new ATOM 0 HE21 GLN A 13 -2.916 9.248 -4.283 1.00 4.05 H new ATOM 0 HE22 GLN A 13 -3.013 10.979 -4.621 1.00 4.05 H new ATOM 204 N GLU A 14 -6.431 7.603 -1.302 1.00 1.80 N ATOM 205 CA GLU A 14 -7.361 6.808 -2.135 1.00 1.92 C ATOM 206 C GLU A 14 -6.990 6.704 -3.644 1.00 1.93 C ATOM 207 O GLU A 14 -7.794 6.197 -4.436 1.00 2.18 O ATOM 208 CB GLU A 14 -8.817 7.297 -1.941 1.00 2.15 C ATOM 209 CG GLU A 14 -9.368 7.123 -0.514 1.00 2.90 C ATOM 210 CD GLU A 14 -10.896 7.310 -0.470 1.00 3.17 C ATOM 211 OE1 GLU A 14 -11.631 6.298 -0.330 1.00 3.98 O ATOM 212 OE2 GLU A 14 -11.380 8.462 -0.609 1.00 3.27 O ATOM 0 H GLU A 14 -6.800 8.519 -1.047 1.00 1.80 H new ATOM 0 HA GLU A 14 -7.265 5.786 -1.770 1.00 1.92 H new ATOM 0 HB2 GLU A 14 -8.871 8.352 -2.211 1.00 2.15 H new ATOM 0 HB3 GLU A 14 -9.463 6.757 -2.634 1.00 2.15 H new ATOM 0 HG2 GLU A 14 -9.111 6.131 -0.143 1.00 2.90 H new ATOM 0 HG3 GLU A 14 -8.893 7.845 0.151 1.00 2.90 H new ATOM 219 N SER A 15 -5.794 7.151 -4.059 1.00 1.89 N ATOM 220 CA SER A 15 -5.253 7.019 -5.433 1.00 2.09 C ATOM 221 C SER A 15 -3.721 6.803 -5.432 1.00 1.95 C ATOM 222 O SER A 15 -3.055 7.378 -4.567 1.00 2.23 O ATOM 223 CB SER A 15 -5.569 8.257 -6.288 1.00 2.40 C ATOM 224 OG SER A 15 -6.958 8.535 -6.328 1.00 3.32 O ATOM 0 H SER A 15 -5.150 7.632 -3.430 1.00 1.89 H new ATOM 0 HA SER A 15 -5.740 6.144 -5.864 1.00 2.09 H new ATOM 0 HB2 SER A 15 -5.038 9.120 -5.886 1.00 2.40 H new ATOM 0 HB3 SER A 15 -5.201 8.100 -7.302 1.00 2.40 H new ATOM 0 HG SER A 15 -7.117 9.329 -6.880 1.00 3.32 H new ATOM 230 N PRO A 16 -3.125 6.053 -6.387 1.00 1.64 N ATOM 231 CA PRO A 16 -1.712 5.638 -6.337 1.00 1.61 C ATOM 232 C PRO A 16 -0.705 6.761 -6.626 1.00 1.88 C ATOM 233 O PRO A 16 -1.052 7.791 -7.215 1.00 2.12 O ATOM 234 CB PRO A 16 -1.559 4.516 -7.376 1.00 1.52 C ATOM 235 CG PRO A 16 -2.988 4.099 -7.706 1.00 1.43 C ATOM 236 CD PRO A 16 -3.767 5.389 -7.511 1.00 1.46 C ATOM 0 HA PRO A 16 -1.482 5.318 -5.321 1.00 1.61 H new ATOM 0 HB2 PRO A 16 -1.034 4.867 -8.264 1.00 1.52 H new ATOM 0 HB3 PRO A 16 -0.985 3.681 -6.975 1.00 1.52 H new ATOM 0 HG2 PRO A 16 -3.075 3.724 -8.726 1.00 1.43 H new ATOM 0 HG3 PRO A 16 -3.342 3.308 -7.044 1.00 1.43 H new ATOM 0 HD2 PRO A 16 -3.733 6.009 -8.407 1.00 1.46 H new ATOM 0 HD3 PRO A 16 -4.818 5.187 -7.302 1.00 1.46 H new ATOM 244 N ASN A 17 0.574 6.540 -6.296 1.00 1.97 N ATOM 245 CA ASN A 17 1.665 7.485 -6.565 1.00 2.50 C ATOM 246 C ASN A 17 2.736 6.909 -7.506 1.00 2.79 C ATOM 247 O ASN A 17 3.515 6.037 -7.120 1.00 3.54 O ATOM 248 CB ASN A 17 2.255 7.964 -5.230 1.00 3.30 C ATOM 249 CG ASN A 17 3.322 9.024 -5.445 1.00 4.00 C ATOM 250 OD1 ASN A 17 4.508 8.809 -5.232 1.00 4.47 O ATOM 251 ND2 ASN A 17 2.931 10.181 -5.921 1.00 4.76 N ATOM 0 H ASN A 17 0.884 5.688 -5.828 1.00 1.97 H new ATOM 0 HA ASN A 17 1.255 8.342 -7.099 1.00 2.50 H new ATOM 0 HB2 ASN A 17 1.460 8.368 -4.603 1.00 3.30 H new ATOM 0 HB3 ASN A 17 2.684 7.117 -4.695 1.00 3.30 H new ATOM 0 HD21 ASN A 17 3.617 10.910 -6.117 1.00 4.76 H new ATOM 0 HD22 ASN A 17 1.941 10.352 -6.096 1.00 4.76 H new ATOM 258 N GLY A 18 2.805 7.438 -8.732 1.00 2.73 N ATOM 259 CA GLY A 18 3.826 7.073 -9.714 1.00 3.22 C ATOM 260 C GLY A 18 3.932 5.559 -9.936 1.00 2.94 C ATOM 261 O GLY A 18 2.920 4.867 -10.095 1.00 3.29 O ATOM 0 H GLY A 18 2.146 8.138 -9.072 1.00 2.73 H new ATOM 0 HA2 GLY A 18 3.599 7.559 -10.663 1.00 3.22 H new ATOM 0 HA3 GLY A 18 4.792 7.455 -9.384 1.00 3.22 H new ATOM 265 N ALA A 19 5.152 5.029 -9.878 1.00 2.77 N ATOM 266 CA ALA A 19 5.443 3.607 -10.043 1.00 2.63 C ATOM 267 C ALA A 19 5.183 2.749 -8.783 1.00 2.51 C ATOM 268 O ALA A 19 5.464 1.548 -8.816 1.00 2.80 O ATOM 269 CB ALA A 19 6.891 3.479 -10.538 1.00 2.80 C ATOM 0 H ALA A 19 5.986 5.591 -9.711 1.00 2.77 H new ATOM 0 HA ALA A 19 4.746 3.201 -10.776 1.00 2.63 H new ATOM 0 HB1 ALA A 19 7.138 2.426 -10.671 1.00 2.80 H new ATOM 0 HB2 ALA A 19 6.998 4.000 -11.490 1.00 2.80 H new ATOM 0 HB3 ALA A 19 7.566 3.921 -9.805 1.00 2.80 H new ATOM 275 N LYS A 20 4.690 3.319 -7.669 1.00 2.40 N ATOM 276 CA LYS A 20 4.372 2.585 -6.428 1.00 2.38 C ATOM 277 C LYS A 20 2.912 2.114 -6.441 1.00 1.44 C ATOM 278 O LYS A 20 2.012 2.893 -6.764 1.00 1.59 O ATOM 279 CB LYS A 20 4.657 3.430 -5.164 1.00 3.28 C ATOM 280 CG LYS A 20 6.145 3.699 -4.850 1.00 4.33 C ATOM 281 CD LYS A 20 6.837 4.804 -5.667 1.00 4.60 C ATOM 282 CE LYS A 20 6.235 6.199 -5.434 1.00 6.93 C ATOM 283 NZ LYS A 20 6.887 7.238 -6.271 1.00 7.79 N ATOM 0 H LYS A 20 4.498 4.319 -7.603 1.00 2.40 H new ATOM 0 HA LYS A 20 5.025 1.713 -6.390 1.00 2.38 H new ATOM 0 HB2 LYS A 20 4.150 4.389 -5.270 1.00 3.28 H new ATOM 0 HB3 LYS A 20 4.211 2.927 -4.306 1.00 3.28 H new ATOM 0 HG2 LYS A 20 6.229 3.954 -3.794 1.00 4.33 H new ATOM 0 HG3 LYS A 20 6.697 2.771 -4.998 1.00 4.33 H new ATOM 0 HD2 LYS A 20 7.896 4.826 -5.412 1.00 4.60 H new ATOM 0 HD3 LYS A 20 6.769 4.559 -6.727 1.00 4.60 H new ATOM 0 HE2 LYS A 20 5.168 6.174 -5.655 1.00 6.93 H new ATOM 0 HE3 LYS A 20 6.337 6.466 -4.382 1.00 6.93 H new ATOM 0 HZ1 LYS A 20 6.335 8.118 -6.224 1.00 7.79 H new ATOM 0 HZ2 LYS A 20 7.850 7.413 -5.919 1.00 7.79 H new ATOM 0 HZ3 LYS A 20 6.933 6.911 -7.257 1.00 7.79 H new ATOM 297 N ARG A 21 2.672 0.839 -6.102 1.00 1.24 N ATOM 298 CA ARG A 21 1.328 0.264 -5.907 1.00 0.78 C ATOM 299 C ARG A 21 1.358 -1.019 -5.066 1.00 0.68 C ATOM 300 O ARG A 21 2.183 -1.897 -5.304 1.00 0.79 O ATOM 301 CB ARG A 21 0.663 0.040 -7.291 1.00 1.17 C ATOM 302 CG ARG A 21 -0.469 -0.998 -7.296 1.00 1.06 C ATOM 303 CD ARG A 21 -1.344 -0.948 -8.555 1.00 1.42 C ATOM 304 NE ARG A 21 -0.763 -1.694 -9.675 1.00 2.14 N ATOM 305 CZ ARG A 21 -0.788 -3.000 -9.853 1.00 3.06 C ATOM 306 NH1 ARG A 21 -1.314 -3.823 -8.982 1.00 3.90 N ATOM 307 NH2 ARG A 21 -0.273 -3.495 -10.935 1.00 3.86 N ATOM 0 H ARG A 21 3.421 0.163 -5.952 1.00 1.24 H new ATOM 0 HA ARG A 21 0.726 0.972 -5.337 1.00 0.78 H new ATOM 0 HB2 ARG A 21 0.268 0.991 -7.648 1.00 1.17 H new ATOM 0 HB3 ARG A 21 1.429 -0.273 -8.001 1.00 1.17 H new ATOM 0 HG2 ARG A 21 -0.037 -1.994 -7.204 1.00 1.06 H new ATOM 0 HG3 ARG A 21 -1.098 -0.841 -6.420 1.00 1.06 H new ATOM 0 HD2 ARG A 21 -2.329 -1.354 -8.325 1.00 1.42 H new ATOM 0 HD3 ARG A 21 -1.489 0.091 -8.851 1.00 1.42 H new ATOM 0 HE ARG A 21 -0.289 -1.145 -10.392 1.00 2.14 H new ATOM 0 HH11 ARG A 21 -1.727 -3.461 -8.123 1.00 3.90 H new ATOM 0 HH12 ARG A 21 -1.311 -4.827 -9.162 1.00 3.90 H new ATOM 0 HH21 ARG A 21 0.142 -2.876 -11.631 1.00 3.86 H new ATOM 0 HH22 ARG A 21 -0.283 -4.503 -11.090 1.00 3.86 H new ATOM 321 N CYS A 22 0.378 -1.180 -4.178 1.00 0.69 N ATOM 322 CA CYS A 22 -0.057 -2.433 -3.571 1.00 0.74 C ATOM 323 C CYS A 22 -0.236 -3.542 -4.635 1.00 0.90 C ATOM 324 O CYS A 22 -1.115 -3.427 -5.486 1.00 1.24 O ATOM 325 CB CYS A 22 -1.384 -2.084 -2.873 1.00 0.74 C ATOM 326 SG CYS A 22 -1.452 -0.403 -2.190 1.00 0.77 S ATOM 0 H CYS A 22 -0.167 -0.386 -3.843 1.00 0.69 H new ATOM 0 HA CYS A 22 0.676 -2.831 -2.869 1.00 0.74 H new ATOM 0 HB2 CYS A 22 -2.199 -2.207 -3.586 1.00 0.74 H new ATOM 0 HB3 CYS A 22 -1.556 -2.798 -2.067 1.00 0.74 H new ATOM 0 HG CYS A 22 -2.608 -0.210 -1.628 1.00 0.77 H new ATOM 331 N GLY A 23 0.597 -4.587 -4.627 1.00 1.33 N ATOM 332 CA GLY A 23 0.650 -5.625 -5.676 1.00 1.66 C ATOM 333 C GLY A 23 1.862 -5.528 -6.623 1.00 1.78 C ATOM 334 O GLY A 23 2.126 -6.464 -7.382 1.00 2.53 O ATOM 0 H GLY A 23 1.270 -4.744 -3.877 1.00 1.33 H new ATOM 0 HA2 GLY A 23 0.658 -6.604 -5.198 1.00 1.66 H new ATOM 0 HA3 GLY A 23 -0.262 -5.568 -6.270 1.00 1.66 H new ATOM 338 N THR A 24 2.630 -4.437 -6.548 1.00 1.30 N ATOM 339 CA THR A 24 4.040 -4.319 -6.975 1.00 1.45 C ATOM 340 C THR A 24 4.836 -3.608 -5.857 1.00 1.41 C ATOM 341 O THR A 24 5.543 -2.620 -6.063 1.00 1.83 O ATOM 342 CB THR A 24 4.139 -3.716 -8.397 1.00 1.66 C ATOM 343 OG1 THR A 24 5.454 -3.756 -8.918 1.00 2.76 O ATOM 344 CG2 THR A 24 3.606 -2.290 -8.536 1.00 2.33 C ATOM 0 H THR A 24 2.271 -3.561 -6.168 1.00 1.30 H new ATOM 0 HA THR A 24 4.515 -5.293 -7.093 1.00 1.45 H new ATOM 0 HB THR A 24 3.486 -4.367 -8.978 1.00 1.66 H new ATOM 0 HG1 THR A 24 6.083 -3.427 -8.243 1.00 2.76 H new ATOM 0 HG21 THR A 24 3.720 -1.958 -9.568 1.00 2.33 H new ATOM 0 HG22 THR A 24 2.551 -2.267 -8.262 1.00 2.33 H new ATOM 0 HG23 THR A 24 4.166 -1.626 -7.877 1.00 2.33 H new ATOM 352 N CYS A 25 4.633 -4.101 -4.626 1.00 1.69 N ATOM 353 CA CYS A 25 5.063 -3.525 -3.344 1.00 1.89 C ATOM 354 C CYS A 25 5.723 -4.564 -2.408 1.00 2.42 C ATOM 355 O CYS A 25 5.336 -5.739 -2.368 1.00 3.80 O ATOM 356 CB CYS A 25 3.847 -2.857 -2.686 1.00 1.64 C ATOM 357 SG CYS A 25 4.006 -2.833 -0.900 1.00 1.19 S ATOM 0 H CYS A 25 4.127 -4.976 -4.491 1.00 1.69 H new ATOM 0 HA CYS A 25 5.839 -2.783 -3.535 1.00 1.89 H new ATOM 0 HB2 CYS A 25 3.743 -1.838 -3.058 1.00 1.64 H new ATOM 0 HB3 CYS A 25 2.939 -3.392 -2.966 1.00 1.64 H new ATOM 0 HG CYS A 25 2.962 -2.260 -0.379 1.00 1.19 H new ATOM 362 N ARG A 26 6.681 -4.094 -1.594 1.00 1.90 N ATOM 363 CA ARG A 26 7.463 -4.866 -0.601 1.00 2.35 C ATOM 364 C ARG A 26 6.714 -5.156 0.715 1.00 2.55 C ATOM 365 O ARG A 26 7.175 -5.983 1.499 1.00 3.35 O ATOM 366 CB ARG A 26 8.789 -4.111 -0.365 1.00 2.36 C ATOM 367 CG ARG A 26 9.914 -4.945 0.265 1.00 3.57 C ATOM 368 CD ARG A 26 11.231 -4.146 0.276 1.00 3.86 C ATOM 369 NE ARG A 26 12.373 -4.932 0.789 1.00 4.63 N ATOM 370 CZ ARG A 26 13.102 -5.820 0.139 1.00 4.44 C ATOM 371 NH1 ARG A 26 12.889 -6.126 -1.106 1.00 3.80 N ATOM 372 NH2 ARG A 26 14.052 -6.458 0.752 1.00 5.54 N ATOM 0 H ARG A 26 6.950 -3.110 -1.608 1.00 1.90 H new ATOM 0 HA ARG A 26 7.650 -5.860 -1.007 1.00 2.35 H new ATOM 0 HB2 ARG A 26 9.140 -3.719 -1.320 1.00 2.36 H new ATOM 0 HB3 ARG A 26 8.591 -3.253 0.278 1.00 2.36 H new ATOM 0 HG2 ARG A 26 9.642 -5.225 1.283 1.00 3.57 H new ATOM 0 HG3 ARG A 26 10.047 -5.871 -0.295 1.00 3.57 H new ATOM 0 HD2 ARG A 26 11.454 -3.808 -0.736 1.00 3.86 H new ATOM 0 HD3 ARG A 26 11.105 -3.254 0.890 1.00 3.86 H new ATOM 0 HE ARG A 26 12.629 -4.768 1.763 1.00 4.63 H new ATOM 0 HH11 ARG A 26 12.133 -5.674 -1.620 1.00 3.80 H new ATOM 0 HH12 ARG A 26 13.478 -6.819 -1.569 1.00 3.80 H new ATOM 0 HH21 ARG A 26 14.236 -6.274 1.738 1.00 5.54 H new ATOM 0 HH22 ARG A 26 14.614 -7.144 0.248 1.00 5.54 H new ATOM 386 N GLN A 27 5.572 -4.508 0.961 1.00 2.16 N ATOM 387 CA GLN A 27 4.702 -4.711 2.139 1.00 2.77 C ATOM 388 C GLN A 27 3.291 -5.204 1.782 1.00 2.42 C ATOM 389 O GLN A 27 2.554 -5.632 2.671 1.00 3.43 O ATOM 390 CB GLN A 27 4.585 -3.412 2.944 1.00 3.48 C ATOM 391 CG GLN A 27 5.912 -2.920 3.521 1.00 4.06 C ATOM 392 CD GLN A 27 6.511 -3.848 4.570 1.00 4.34 C ATOM 393 OE1 GLN A 27 5.905 -4.172 5.576 1.00 5.07 O ATOM 394 NE2 GLN A 27 7.746 -4.252 4.403 1.00 4.60 N ATOM 0 H GLN A 27 5.208 -3.799 0.325 1.00 2.16 H new ATOM 0 HA GLN A 27 5.179 -5.492 2.731 1.00 2.77 H new ATOM 0 HB2 GLN A 27 4.168 -2.635 2.303 1.00 3.48 H new ATOM 0 HB3 GLN A 27 3.879 -3.564 3.760 1.00 3.48 H new ATOM 0 HG2 GLN A 27 6.627 -2.797 2.708 1.00 4.06 H new ATOM 0 HG3 GLN A 27 5.761 -1.936 3.964 1.00 4.06 H new ATOM 0 HE21 GLN A 27 8.261 -3.985 3.564 1.00 4.60 H new ATOM 0 HE22 GLN A 27 8.193 -4.833 5.112 1.00 4.60 H new ATOM 403 N PHE A 28 2.911 -5.195 0.502 1.00 1.32 N ATOM 404 CA PHE A 28 1.730 -5.916 0.044 1.00 0.85 C ATOM 405 C PHE A 28 1.865 -7.402 0.395 1.00 0.76 C ATOM 406 O PHE A 28 2.903 -8.027 0.156 1.00 1.26 O ATOM 407 CB PHE A 28 1.511 -5.716 -1.454 1.00 0.81 C ATOM 408 CG PHE A 28 0.262 -6.418 -1.950 1.00 0.68 C ATOM 409 CD1 PHE A 28 -1.002 -5.833 -1.744 1.00 1.74 C ATOM 410 CD2 PHE A 28 0.355 -7.683 -2.561 1.00 1.78 C ATOM 411 CE1 PHE A 28 -2.166 -6.500 -2.166 1.00 1.99 C ATOM 412 CE2 PHE A 28 -0.810 -8.355 -2.967 1.00 1.73 C ATOM 413 CZ PHE A 28 -2.069 -7.763 -2.775 1.00 1.10 C ATOM 0 H PHE A 28 3.408 -4.694 -0.234 1.00 1.32 H new ATOM 0 HA PHE A 28 0.853 -5.516 0.553 1.00 0.85 H new ATOM 0 HB2 PHE A 28 1.436 -4.650 -1.669 1.00 0.81 H new ATOM 0 HB3 PHE A 28 2.377 -6.091 -1.999 1.00 0.81 H new ATOM 0 HD1 PHE A 28 -1.078 -4.870 -1.261 1.00 1.74 H new ATOM 0 HD2 PHE A 28 1.322 -8.137 -2.718 1.00 1.78 H new ATOM 0 HE1 PHE A 28 -3.134 -6.042 -2.022 1.00 1.99 H new ATOM 0 HE2 PHE A 28 -0.737 -9.329 -3.428 1.00 1.73 H new ATOM 0 HZ PHE A 28 -2.963 -8.278 -3.095 1.00 1.10 H new ATOM 423 N ARG A 29 0.803 -7.945 0.981 1.00 0.74 N ATOM 424 CA ARG A 29 0.762 -9.179 1.761 1.00 0.80 C ATOM 425 C ARG A 29 -0.363 -10.062 1.188 1.00 0.90 C ATOM 426 O ARG A 29 -1.530 -9.841 1.517 1.00 0.98 O ATOM 427 CB ARG A 29 0.582 -8.737 3.233 1.00 0.83 C ATOM 428 CG ARG A 29 0.349 -9.857 4.250 1.00 1.28 C ATOM 429 CD ARG A 29 1.582 -10.742 4.439 1.00 1.86 C ATOM 430 NE ARG A 29 1.232 -11.951 5.217 1.00 2.50 N ATOM 431 CZ ARG A 29 2.036 -12.886 5.695 1.00 3.42 C ATOM 432 NH1 ARG A 29 3.306 -12.947 5.430 1.00 4.32 N ATOM 433 NH2 ARG A 29 1.539 -13.805 6.470 1.00 3.99 N ATOM 0 H ARG A 29 -0.115 -7.505 0.920 1.00 0.74 H new ATOM 0 HA ARG A 29 1.662 -9.792 1.711 1.00 0.80 H new ATOM 0 HB2 ARG A 29 1.469 -8.179 3.534 1.00 0.83 H new ATOM 0 HB3 ARG A 29 -0.261 -8.047 3.283 1.00 0.83 H new ATOM 0 HG2 ARG A 29 0.069 -9.420 5.209 1.00 1.28 H new ATOM 0 HG3 ARG A 29 -0.489 -10.472 3.923 1.00 1.28 H new ATOM 0 HD2 ARG A 29 1.984 -11.030 3.468 1.00 1.86 H new ATOM 0 HD3 ARG A 29 2.364 -10.183 4.954 1.00 1.86 H new ATOM 0 HE ARG A 29 0.239 -12.080 5.410 1.00 2.50 H new ATOM 0 HH11 ARG A 29 3.734 -12.248 4.823 1.00 4.32 H new ATOM 0 HH12 ARG A 29 3.875 -13.693 5.829 1.00 4.32 H new ATOM 0 HH21 ARG A 29 0.545 -13.796 6.699 1.00 3.99 H new ATOM 0 HH22 ARG A 29 2.143 -14.535 6.848 1.00 3.99 H new ATOM 447 N PRO A 30 -0.059 -11.015 0.286 1.00 1.05 N ATOM 448 CA PRO A 30 -1.073 -11.788 -0.438 1.00 1.23 C ATOM 449 C PRO A 30 -2.040 -12.590 0.463 1.00 1.25 C ATOM 450 O PRO A 30 -1.683 -12.935 1.595 1.00 1.20 O ATOM 451 CB PRO A 30 -0.284 -12.712 -1.376 1.00 1.50 C ATOM 452 CG PRO A 30 0.994 -11.923 -1.644 1.00 1.41 C ATOM 453 CD PRO A 30 1.256 -11.260 -0.295 1.00 1.16 C ATOM 0 HA PRO A 30 -1.737 -11.108 -0.971 1.00 1.23 H new ATOM 0 HB2 PRO A 30 -0.073 -13.675 -0.910 1.00 1.50 H new ATOM 0 HB3 PRO A 30 -0.832 -12.916 -2.296 1.00 1.50 H new ATOM 0 HG2 PRO A 30 1.817 -12.572 -1.945 1.00 1.41 H new ATOM 0 HG3 PRO A 30 0.860 -11.189 -2.439 1.00 1.41 H new ATOM 0 HD2 PRO A 30 1.854 -11.905 0.349 1.00 1.16 H new ATOM 0 HD3 PRO A 30 1.810 -10.329 -0.417 1.00 1.16 H new ATOM 461 N PRO A 31 -3.257 -12.923 -0.018 1.00 1.46 N ATOM 462 CA PRO A 31 -3.834 -12.528 -1.309 1.00 1.59 C ATOM 463 C PRO A 31 -4.378 -11.085 -1.361 1.00 1.47 C ATOM 464 O PRO A 31 -4.570 -10.558 -2.461 1.00 1.54 O ATOM 465 CB PRO A 31 -4.959 -13.543 -1.582 1.00 1.89 C ATOM 466 CG PRO A 31 -4.680 -14.702 -0.627 1.00 2.55 C ATOM 467 CD PRO A 31 -4.084 -13.967 0.566 1.00 1.70 C ATOM 0 HA PRO A 31 -3.051 -12.536 -2.067 1.00 1.59 H new ATOM 0 HB2 PRO A 31 -5.940 -13.105 -1.397 1.00 1.89 H new ATOM 0 HB3 PRO A 31 -4.949 -13.875 -2.620 1.00 1.89 H new ATOM 0 HG2 PRO A 31 -5.587 -15.246 -0.364 1.00 2.55 H new ATOM 0 HG3 PRO A 31 -3.986 -15.427 -1.052 1.00 2.55 H new ATOM 0 HD2 PRO A 31 -4.863 -13.546 1.201 1.00 1.70 H new ATOM 0 HD3 PRO A 31 -3.493 -14.638 1.189 1.00 1.70 H new ATOM 475 N SER A 32 -4.663 -10.441 -0.222 1.00 1.36 N ATOM 476 CA SER A 32 -5.360 -9.141 -0.192 1.00 1.37 C ATOM 477 C SER A 32 -5.142 -8.330 1.100 1.00 1.22 C ATOM 478 O SER A 32 -6.089 -7.797 1.684 1.00 1.47 O ATOM 479 CB SER A 32 -6.856 -9.339 -0.488 1.00 1.67 C ATOM 480 OG SER A 32 -7.478 -10.186 0.458 1.00 2.42 O ATOM 0 H SER A 32 -4.420 -10.800 0.701 1.00 1.36 H new ATOM 0 HA SER A 32 -4.909 -8.534 -0.977 1.00 1.37 H new ATOM 0 HB2 SER A 32 -7.356 -8.370 -0.491 1.00 1.67 H new ATOM 0 HB3 SER A 32 -6.975 -9.762 -1.486 1.00 1.67 H new ATOM 0 HG SER A 32 -8.427 -10.284 0.235 1.00 2.42 H new ATOM 486 N SER A 33 -3.897 -8.199 1.559 1.00 0.89 N ATOM 487 CA SER A 33 -3.517 -7.375 2.720 1.00 0.69 C ATOM 488 C SER A 33 -2.321 -6.456 2.417 1.00 0.55 C ATOM 489 O SER A 33 -1.608 -6.632 1.433 1.00 0.52 O ATOM 490 CB SER A 33 -3.217 -8.264 3.934 1.00 0.65 C ATOM 491 OG SER A 33 -4.329 -9.075 4.263 1.00 0.92 O ATOM 0 H SER A 33 -3.102 -8.671 1.128 1.00 0.89 H new ATOM 0 HA SER A 33 -4.367 -6.732 2.950 1.00 0.69 H new ATOM 0 HB2 SER A 33 -2.354 -8.895 3.721 1.00 0.65 H new ATOM 0 HB3 SER A 33 -2.953 -7.640 4.788 1.00 0.65 H new ATOM 0 HG SER A 33 -4.109 -9.632 5.039 1.00 0.92 H new ATOM 497 N CYS A 34 -2.100 -5.466 3.277 1.00 0.79 N ATOM 498 CA CYS A 34 -0.861 -4.691 3.439 1.00 0.86 C ATOM 499 C CYS A 34 -0.265 -4.978 4.834 1.00 1.15 C ATOM 500 O CYS A 34 -0.775 -5.826 5.579 1.00 1.37 O ATOM 501 CB CYS A 34 -1.208 -3.208 3.199 1.00 0.98 C ATOM 502 SG CYS A 34 0.106 -2.000 3.521 1.00 1.34 S ATOM 0 H CYS A 34 -2.826 -5.159 3.925 1.00 0.79 H new ATOM 0 HA CYS A 34 -0.092 -4.972 2.719 1.00 0.86 H new ATOM 0 HB2 CYS A 34 -1.526 -3.097 2.162 1.00 0.98 H new ATOM 0 HB3 CYS A 34 -2.064 -2.954 3.824 1.00 0.98 H new ATOM 0 HG CYS A 34 -0.267 -0.830 3.095 1.00 1.34 H new ATOM 507 N ILE A 35 0.783 -4.252 5.212 1.00 1.63 N ATOM 508 CA ILE A 35 1.277 -4.169 6.600 1.00 2.20 C ATOM 509 C ILE A 35 1.426 -2.701 7.054 1.00 2.38 C ATOM 510 O ILE A 35 1.329 -2.418 8.249 1.00 2.88 O ATOM 511 CB ILE A 35 2.572 -5.008 6.807 1.00 2.50 C ATOM 512 CG1 ILE A 35 2.486 -6.423 6.175 1.00 2.46 C ATOM 513 CG2 ILE A 35 2.845 -5.155 8.319 1.00 3.53 C ATOM 514 CD1 ILE A 35 3.786 -7.239 6.208 1.00 2.54 C ATOM 0 H ILE A 35 1.329 -3.692 4.557 1.00 1.63 H new ATOM 0 HA ILE A 35 0.526 -4.619 7.250 1.00 2.20 H new ATOM 0 HB ILE A 35 3.381 -4.475 6.307 1.00 2.50 H new ATOM 0 HG12 ILE A 35 1.710 -6.987 6.692 1.00 2.46 H new ATOM 0 HG13 ILE A 35 2.168 -6.320 5.138 1.00 2.46 H new ATOM 0 HG21 ILE A 35 3.751 -5.742 8.470 1.00 3.53 H new ATOM 0 HG22 ILE A 35 2.974 -4.168 8.763 1.00 3.53 H new ATOM 0 HG23 ILE A 35 2.003 -5.659 8.793 1.00 3.53 H new ATOM 0 HD11 ILE A 35 3.618 -8.210 5.742 1.00 2.54 H new ATOM 0 HD12 ILE A 35 4.565 -6.705 5.663 1.00 2.54 H new ATOM 0 HD13 ILE A 35 4.100 -7.382 7.242 1.00 2.54 H new ATOM 526 N THR A 36 1.561 -1.735 6.132 1.00 2.12 N ATOM 527 CA THR A 36 1.550 -0.299 6.478 1.00 2.40 C ATOM 528 C THR A 36 0.121 0.235 6.659 1.00 2.47 C ATOM 529 O THR A 36 -0.090 1.099 7.513 1.00 2.89 O ATOM 530 CB THR A 36 2.341 0.576 5.484 1.00 2.43 C ATOM 531 OG1 THR A 36 1.599 0.835 4.322 1.00 3.86 O ATOM 532 CG2 THR A 36 3.688 -0.007 5.057 1.00 2.10 C ATOM 0 H THR A 36 1.680 -1.920 5.136 1.00 2.12 H new ATOM 0 HA THR A 36 2.066 -0.227 7.435 1.00 2.40 H new ATOM 0 HB THR A 36 2.534 1.493 6.040 1.00 2.43 H new ATOM 0 HG1 THR A 36 1.148 0.015 4.032 1.00 3.86 H new ATOM 0 HG21 THR A 36 4.174 0.674 4.359 1.00 2.10 H new ATOM 0 HG22 THR A 36 4.321 -0.140 5.934 1.00 2.10 H new ATOM 0 HG23 THR A 36 3.530 -0.971 4.573 1.00 2.10 H new ATOM 540 N VAL A 37 -0.866 -0.317 5.938 1.00 2.14 N ATOM 541 CA VAL A 37 -2.305 0.027 5.994 1.00 2.24 C ATOM 542 C VAL A 37 -3.137 -1.158 6.527 1.00 2.09 C ATOM 543 O VAL A 37 -2.727 -2.317 6.431 1.00 1.71 O ATOM 544 CB VAL A 37 -2.798 0.509 4.605 1.00 2.16 C ATOM 545 CG1 VAL A 37 -4.238 1.043 4.623 1.00 3.26 C ATOM 546 CG2 VAL A 37 -1.945 1.654 4.042 1.00 2.14 C ATOM 0 H VAL A 37 -0.677 -1.057 5.261 1.00 2.14 H new ATOM 0 HA VAL A 37 -2.442 0.850 6.696 1.00 2.24 H new ATOM 0 HB VAL A 37 -2.725 -0.386 3.987 1.00 2.16 H new ATOM 0 HG11 VAL A 37 -4.520 1.363 3.620 1.00 3.26 H new ATOM 0 HG12 VAL A 37 -4.914 0.255 4.956 1.00 3.26 H new ATOM 0 HG13 VAL A 37 -4.304 1.890 5.306 1.00 3.26 H new ATOM 0 HG21 VAL A 37 -2.334 1.953 3.069 1.00 2.14 H new ATOM 0 HG22 VAL A 37 -1.981 2.504 4.724 1.00 2.14 H new ATOM 0 HG23 VAL A 37 -0.913 1.320 3.934 1.00 2.14 H new ATOM 556 N GLU A 38 -4.302 -0.896 7.122 1.00 2.44 N ATOM 557 CA GLU A 38 -5.212 -1.896 7.715 1.00 2.35 C ATOM 558 C GLU A 38 -5.850 -2.860 6.695 1.00 2.03 C ATOM 559 O GLU A 38 -6.247 -2.450 5.602 1.00 2.29 O ATOM 560 CB GLU A 38 -6.304 -1.156 8.506 1.00 3.05 C ATOM 561 CG GLU A 38 -7.111 -2.087 9.433 1.00 3.00 C ATOM 562 CD GLU A 38 -8.296 -1.394 10.116 1.00 4.18 C ATOM 563 OE1 GLU A 38 -8.087 -0.488 10.959 1.00 4.58 O ATOM 564 OE2 GLU A 38 -9.464 -1.763 9.837 1.00 5.46 O ATOM 0 H GLU A 38 -4.658 0.056 7.211 1.00 2.44 H new ATOM 0 HA GLU A 38 -4.610 -2.529 8.367 1.00 2.35 H new ATOM 0 HB2 GLU A 38 -5.843 -0.369 9.103 1.00 3.05 H new ATOM 0 HB3 GLU A 38 -6.984 -0.669 7.807 1.00 3.05 H new ATOM 0 HG2 GLU A 38 -7.480 -2.933 8.853 1.00 3.00 H new ATOM 0 HG3 GLU A 38 -6.447 -2.490 10.197 1.00 3.00 H new ATOM 571 N SER A 39 -6.000 -4.133 7.078 1.00 1.70 N ATOM 572 CA SER A 39 -6.560 -5.203 6.236 1.00 1.68 C ATOM 573 C SER A 39 -8.104 -5.282 6.296 1.00 2.11 C ATOM 574 O SER A 39 -8.687 -4.973 7.346 1.00 2.37 O ATOM 575 CB SER A 39 -5.969 -6.558 6.653 1.00 1.66 C ATOM 576 OG SER A 39 -6.355 -6.911 7.973 1.00 3.26 O ATOM 0 H SER A 39 -5.729 -4.459 8.006 1.00 1.70 H new ATOM 0 HA SER A 39 -6.289 -4.962 5.208 1.00 1.68 H new ATOM 0 HB2 SER A 39 -6.300 -7.330 5.958 1.00 1.66 H new ATOM 0 HB3 SER A 39 -4.882 -6.517 6.590 1.00 1.66 H new ATOM 0 HG SER A 39 -5.964 -7.779 8.207 1.00 3.26 H new ATOM 582 N PRO A 40 -8.795 -5.771 5.244 1.00 2.37 N ATOM 583 CA PRO A 40 -8.271 -6.161 3.927 1.00 2.29 C ATOM 584 C PRO A 40 -7.861 -4.944 3.080 1.00 2.17 C ATOM 585 O PRO A 40 -8.255 -3.816 3.373 1.00 2.32 O ATOM 586 CB PRO A 40 -9.418 -6.936 3.265 1.00 2.86 C ATOM 587 CG PRO A 40 -10.667 -6.273 3.841 1.00 3.16 C ATOM 588 CD PRO A 40 -10.240 -5.971 5.277 1.00 2.92 C ATOM 0 HA PRO A 40 -7.364 -6.758 4.020 1.00 2.29 H new ATOM 0 HB2 PRO A 40 -9.384 -6.855 2.179 1.00 2.86 H new ATOM 0 HB3 PRO A 40 -9.378 -7.998 3.507 1.00 2.86 H new ATOM 0 HG2 PRO A 40 -10.935 -5.367 3.297 1.00 3.16 H new ATOM 0 HG3 PRO A 40 -11.533 -6.934 3.804 1.00 3.16 H new ATOM 0 HD2 PRO A 40 -10.746 -5.082 5.654 1.00 2.92 H new ATOM 0 HD3 PRO A 40 -10.503 -6.794 5.942 1.00 2.92 H new ATOM 596 N ILE A 41 -7.089 -5.171 2.012 1.00 2.01 N ATOM 597 CA ILE A 41 -6.578 -4.126 1.112 1.00 1.94 C ATOM 598 C ILE A 41 -6.945 -4.371 -0.360 1.00 2.01 C ATOM 599 O ILE A 41 -7.182 -5.506 -0.793 1.00 2.10 O ATOM 600 CB ILE A 41 -5.053 -3.921 1.336 1.00 1.72 C ATOM 601 CG1 ILE A 41 -4.640 -2.437 1.277 1.00 1.53 C ATOM 602 CG2 ILE A 41 -4.182 -4.686 0.323 1.00 2.37 C ATOM 603 CD1 ILE A 41 -5.130 -1.632 2.485 1.00 2.67 C ATOM 0 H ILE A 41 -6.794 -6.109 1.741 1.00 2.01 H new ATOM 0 HA ILE A 41 -7.077 -3.191 1.368 1.00 1.94 H new ATOM 0 HB ILE A 41 -4.878 -4.318 2.336 1.00 1.72 H new ATOM 0 HG12 ILE A 41 -3.554 -2.370 1.219 1.00 1.53 H new ATOM 0 HG13 ILE A 41 -5.036 -1.991 0.365 1.00 1.53 H new ATOM 0 HG21 ILE A 41 -3.129 -4.500 0.535 1.00 2.37 H new ATOM 0 HG22 ILE A 41 -4.385 -5.754 0.402 1.00 2.37 H new ATOM 0 HG23 ILE A 41 -4.414 -4.346 -0.686 1.00 2.37 H new ATOM 0 HD11 ILE A 41 -4.808 -0.595 2.386 1.00 2.67 H new ATOM 0 HD12 ILE A 41 -6.218 -1.671 2.531 1.00 2.67 H new ATOM 0 HD13 ILE A 41 -4.713 -2.056 3.398 1.00 2.67 H new ATOM 615 N SER A 42 -6.940 -3.285 -1.132 1.00 2.01 N ATOM 616 CA SER A 42 -6.992 -3.275 -2.597 1.00 2.01 C ATOM 617 C SER A 42 -5.587 -3.412 -3.189 1.00 1.70 C ATOM 618 O SER A 42 -4.686 -2.685 -2.779 1.00 1.48 O ATOM 619 CB SER A 42 -7.577 -1.937 -3.057 1.00 2.09 C ATOM 620 OG SER A 42 -8.092 -2.032 -4.369 1.00 2.28 O ATOM 0 H SER A 42 -6.898 -2.345 -0.738 1.00 2.01 H new ATOM 0 HA SER A 42 -7.606 -4.111 -2.933 1.00 2.01 H new ATOM 0 HB2 SER A 42 -8.368 -1.628 -2.374 1.00 2.09 H new ATOM 0 HB3 SER A 42 -6.806 -1.167 -3.020 1.00 2.09 H new ATOM 0 HG SER A 42 -8.461 -1.165 -4.639 1.00 2.28 H new ATOM 626 N GLU A 43 -5.391 -4.227 -4.227 1.00 1.88 N ATOM 627 CA GLU A 43 -4.154 -4.207 -5.039 1.00 1.85 C ATOM 628 C GLU A 43 -4.127 -3.035 -6.059 1.00 1.88 C ATOM 629 O GLU A 43 -3.678 -3.167 -7.202 1.00 2.55 O ATOM 630 CB GLU A 43 -3.812 -5.601 -5.597 1.00 2.44 C ATOM 631 CG GLU A 43 -4.874 -6.193 -6.531 1.00 3.00 C ATOM 632 CD GLU A 43 -4.443 -7.544 -7.118 1.00 4.14 C ATOM 633 OE1 GLU A 43 -4.666 -8.596 -6.464 1.00 4.88 O ATOM 634 OE2 GLU A 43 -3.930 -7.570 -8.265 1.00 4.91 O ATOM 0 H GLU A 43 -6.075 -4.918 -4.534 1.00 1.88 H new ATOM 0 HA GLU A 43 -3.317 -3.976 -4.380 1.00 1.85 H new ATOM 0 HB2 GLU A 43 -2.866 -5.540 -6.136 1.00 2.44 H new ATOM 0 HB3 GLU A 43 -3.660 -6.285 -4.762 1.00 2.44 H new ATOM 0 HG2 GLU A 43 -5.808 -6.318 -5.983 1.00 3.00 H new ATOM 0 HG3 GLU A 43 -5.072 -5.493 -7.343 1.00 3.00 H new ATOM 641 N ASN A 44 -4.679 -1.883 -5.653 1.00 1.61 N ATOM 642 CA ASN A 44 -4.852 -0.662 -6.450 1.00 1.90 C ATOM 643 C ASN A 44 -3.673 0.312 -6.331 1.00 2.29 C ATOM 644 O ASN A 44 -3.327 0.937 -7.332 1.00 3.17 O ATOM 645 CB ASN A 44 -6.161 0.017 -6.011 1.00 2.00 C ATOM 646 CG ASN A 44 -6.427 1.340 -6.712 1.00 2.59 C ATOM 647 OD1 ASN A 44 -7.016 1.378 -7.782 1.00 3.42 O ATOM 648 ND2 ASN A 44 -6.034 2.454 -6.141 1.00 3.66 N ATOM 0 H ASN A 44 -5.037 -1.773 -4.704 1.00 1.61 H new ATOM 0 HA ASN A 44 -4.893 -0.946 -7.502 1.00 1.90 H new ATOM 0 HB2 ASN A 44 -6.993 -0.660 -6.203 1.00 2.00 H new ATOM 0 HB3 ASN A 44 -6.129 0.186 -4.935 1.00 2.00 H new ATOM 0 HD21 ASN A 44 -6.220 3.351 -6.590 1.00 3.66 H new ATOM 0 HD22 ASN A 44 -5.542 2.423 -5.248 1.00 3.66 H new ATOM 655 N GLY A 45 -3.061 0.422 -5.144 1.00 2.15 N ATOM 656 CA GLY A 45 -2.048 1.430 -4.817 1.00 2.83 C ATOM 657 C GLY A 45 -2.589 2.580 -3.966 1.00 1.81 C ATOM 658 O GLY A 45 -3.448 3.327 -4.430 1.00 2.83 O ATOM 0 H GLY A 45 -3.263 -0.205 -4.365 1.00 2.15 H new ATOM 0 HA2 GLY A 45 -1.226 0.950 -4.286 1.00 2.83 H new ATOM 0 HA3 GLY A 45 -1.636 1.834 -5.742 1.00 2.83 H new ATOM 662 N TRP A 46 -2.066 2.729 -2.742 1.00 1.31 N ATOM 663 CA TRP A 46 -2.382 3.856 -1.846 1.00 2.75 C ATOM 664 C TRP A 46 -1.171 4.712 -1.459 1.00 2.05 C ATOM 665 O TRP A 46 -1.234 5.943 -1.516 1.00 2.15 O ATOM 666 CB TRP A 46 -3.013 3.348 -0.544 1.00 4.68 C ATOM 667 CG TRP A 46 -4.147 2.382 -0.621 1.00 6.55 C ATOM 668 CD1 TRP A 46 -4.237 1.278 0.148 1.00 7.74 C ATOM 669 CD2 TRP A 46 -5.367 2.419 -1.424 1.00 8.04 C ATOM 670 NE1 TRP A 46 -5.447 0.661 -0.071 1.00 9.85 N ATOM 671 CE2 TRP A 46 -6.193 1.326 -1.020 1.00 10.22 C ATOM 672 CE3 TRP A 46 -5.882 3.272 -2.423 1.00 8.00 C ATOM 673 CZ2 TRP A 46 -7.477 1.124 -1.540 1.00 12.28 C ATOM 674 CZ3 TRP A 46 -7.157 3.059 -2.977 1.00 10.10 C ATOM 675 CH2 TRP A 46 -7.958 2.001 -2.523 1.00 12.23 C ATOM 0 H TRP A 46 -1.405 2.065 -2.339 1.00 1.31 H new ATOM 0 HA TRP A 46 -3.069 4.479 -2.418 1.00 2.75 H new ATOM 0 HB2 TRP A 46 -2.223 2.882 0.045 1.00 4.68 H new ATOM 0 HB3 TRP A 46 -3.358 4.217 0.016 1.00 4.68 H new ATOM 0 HD1 TRP A 46 -3.476 0.931 0.831 1.00 7.74 H new ATOM 0 HE1 TRP A 46 -5.754 -0.185 0.410 1.00 9.85 H new ATOM 0 HE3 TRP A 46 -5.286 4.104 -2.769 1.00 8.00 H new ATOM 0 HZ2 TRP A 46 -8.088 0.305 -1.189 1.00 12.28 H new ATOM 0 HZ3 TRP A 46 -7.521 3.713 -3.756 1.00 10.10 H new ATOM 0 HH2 TRP A 46 -8.948 1.861 -2.932 1.00 12.23 H new ATOM 686 N CYS A 47 -0.096 4.079 -0.978 1.00 1.76 N ATOM 687 CA CYS A 47 1.059 4.761 -0.395 1.00 1.46 C ATOM 688 C CYS A 47 2.196 4.944 -1.406 1.00 1.91 C ATOM 689 O CYS A 47 2.136 4.471 -2.545 1.00 2.48 O ATOM 690 CB CYS A 47 1.449 4.061 0.921 1.00 1.19 C ATOM 691 SG CYS A 47 2.759 2.837 0.835 1.00 1.13 S ATOM 0 H CYS A 47 -0.005 3.063 -0.984 1.00 1.76 H new ATOM 0 HA CYS A 47 0.796 5.786 -0.134 1.00 1.46 H new ATOM 0 HB2 CYS A 47 1.747 4.827 1.637 1.00 1.19 H new ATOM 0 HB3 CYS A 47 0.559 3.577 1.324 1.00 1.19 H new ATOM 0 HG CYS A 47 2.970 2.343 2.019 1.00 1.13 H new ATOM 696 N ARG A 48 3.207 5.713 -1.000 1.00 1.96 N ATOM 697 CA ARG A 48 4.350 6.103 -1.840 1.00 2.60 C ATOM 698 C ARG A 48 5.698 5.626 -1.310 1.00 2.74 C ATOM 699 O ARG A 48 6.710 5.873 -1.966 1.00 3.39 O ATOM 700 CB ARG A 48 4.309 7.617 -2.106 1.00 3.08 C ATOM 701 CG ARG A 48 4.372 8.512 -0.860 1.00 2.35 C ATOM 702 CD ARG A 48 4.389 9.982 -1.299 1.00 2.86 C ATOM 703 NE ARG A 48 4.124 10.900 -0.178 1.00 3.31 N ATOM 704 CZ ARG A 48 4.964 11.299 0.759 1.00 4.17 C ATOM 705 NH1 ARG A 48 6.219 10.958 0.773 1.00 4.86 N ATOM 706 NH2 ARG A 48 4.529 12.050 1.728 1.00 5.29 N ATOM 0 H ARG A 48 3.259 6.094 -0.055 1.00 1.96 H new ATOM 0 HA ARG A 48 4.247 5.583 -2.793 1.00 2.60 H new ATOM 0 HB2 ARG A 48 5.142 7.876 -2.759 1.00 3.08 H new ATOM 0 HB3 ARG A 48 3.393 7.847 -2.651 1.00 3.08 H new ATOM 0 HG2 ARG A 48 3.513 8.322 -0.216 1.00 2.35 H new ATOM 0 HG3 ARG A 48 5.264 8.283 -0.277 1.00 2.35 H new ATOM 0 HD2 ARG A 48 5.359 10.217 -1.738 1.00 2.86 H new ATOM 0 HD3 ARG A 48 3.641 10.136 -2.077 1.00 2.86 H new ATOM 0 HE ARG A 48 3.176 11.273 -0.118 1.00 3.31 H new ATOM 0 HH11 ARG A 48 6.592 10.357 0.038 1.00 4.86 H new ATOM 0 HH12 ARG A 48 6.830 11.292 1.519 1.00 4.86 H new ATOM 0 HH21 ARG A 48 3.547 12.325 1.759 1.00 5.29 H new ATOM 0 HH22 ARG A 48 5.170 12.364 2.457 1.00 5.29 H new ATOM 720 N LEU A 49 5.714 4.955 -0.152 1.00 2.27 N ATOM 721 CA LEU A 49 6.937 4.495 0.513 1.00 2.45 C ATOM 722 C LEU A 49 6.704 3.155 1.218 1.00 1.70 C ATOM 723 O LEU A 49 6.787 3.054 2.447 1.00 2.17 O ATOM 724 CB LEU A 49 7.474 5.578 1.480 1.00 3.30 C ATOM 725 CG LEU A 49 8.096 6.826 0.834 1.00 4.92 C ATOM 726 CD1 LEU A 49 8.452 7.848 1.915 1.00 4.90 C ATOM 727 CD2 LEU A 49 9.370 6.480 0.062 1.00 6.44 C ATOM 0 H LEU A 49 4.864 4.713 0.357 1.00 2.27 H new ATOM 0 HA LEU A 49 7.704 4.329 -0.244 1.00 2.45 H new ATOM 0 HB2 LEU A 49 6.654 5.899 2.122 1.00 3.30 H new ATOM 0 HB3 LEU A 49 8.223 5.118 2.125 1.00 3.30 H new ATOM 0 HG LEU A 49 7.361 7.238 0.142 1.00 4.92 H new ATOM 0 HD11 LEU A 49 8.892 8.730 1.451 1.00 4.90 H new ATOM 0 HD12 LEU A 49 7.550 8.135 2.456 1.00 4.90 H new ATOM 0 HD13 LEU A 49 9.167 7.408 2.610 1.00 4.90 H new ATOM 0 HD21 LEU A 49 9.784 7.385 -0.382 1.00 6.44 H new ATOM 0 HD22 LEU A 49 10.101 6.043 0.743 1.00 6.44 H new ATOM 0 HD23 LEU A 49 9.135 5.764 -0.726 1.00 6.44 H new ATOM 739 N TYR A 50 6.437 2.111 0.430 1.00 1.43 N ATOM 740 CA TYR A 50 6.334 0.760 0.971 1.00 1.39 C ATOM 741 C TYR A 50 7.669 0.318 1.595 1.00 2.21 C ATOM 742 O TYR A 50 8.761 0.559 1.063 1.00 2.63 O ATOM 743 CB TYR A 50 5.760 -0.225 -0.056 1.00 1.80 C ATOM 744 CG TYR A 50 6.459 -0.333 -1.401 1.00 2.67 C ATOM 745 CD1 TYR A 50 7.714 -0.961 -1.497 1.00 3.99 C ATOM 746 CD2 TYR A 50 5.811 0.113 -2.572 1.00 3.31 C ATOM 747 CE1 TYR A 50 8.307 -1.174 -2.753 1.00 5.19 C ATOM 748 CE2 TYR A 50 6.410 -0.084 -3.833 1.00 4.49 C ATOM 749 CZ TYR A 50 7.657 -0.740 -3.924 1.00 5.23 C ATOM 750 OH TYR A 50 8.225 -0.984 -5.130 1.00 6.56 O ATOM 0 H TYR A 50 6.290 2.177 -0.577 1.00 1.43 H new ATOM 0 HA TYR A 50 5.610 0.764 1.786 1.00 1.39 H new ATOM 0 HB2 TYR A 50 5.752 -1.216 0.398 1.00 1.80 H new ATOM 0 HB3 TYR A 50 4.721 0.050 -0.239 1.00 1.80 H new ATOM 0 HD1 TYR A 50 8.224 -1.281 -0.601 1.00 3.99 H new ATOM 0 HD2 TYR A 50 4.853 0.607 -2.502 1.00 3.31 H new ATOM 0 HE1 TYR A 50 9.263 -1.672 -2.820 1.00 5.19 H new ATOM 0 HE2 TYR A 50 5.916 0.266 -4.727 1.00 4.49 H new ATOM 0 HH TYR A 50 7.613 -1.519 -5.678 1.00 6.56 H new