USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 42 SER OG : rot -130:sc= 1.13 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.854 K(o=2,f=-4.9!) USER MOD Set 2.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 33 SER OG : rot 180:sc= -0.0181 USER MOD Set 2.3: A 39 SER OG : rot 68:sc= 1.22 USER MOD Set 3.1: A 27 GLN : amide:sc= 0.95 K(o=1.8,f=0.93) USER MOD Set 3.2: A 36 THR OG1 : rot -119:sc= 0.885 USER MOD Single : A 6 SER OG : rot 180:sc= 0.372 USER MOD Single : A 7 HIS : no HE2:sc= -0.623 K(o=-0.62,f=-1.5) 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= 0.087 K(o=0.087,f=-0.48) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.976 K(o=0.98,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 160:sc= -0.177 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.633! USER MOD Single : A 34 CYS SG : rot 170:sc= -0.347 USER MOD Single : A 47 CYS SG : rot -170:sc= 0.0669 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -4.715 0.077 -10.600 1.00 1.68 N ATOM 78 CA ALA A 5 -4.933 -1.325 -10.235 1.00 1.44 C ATOM 79 C ALA A 5 -5.553 -1.450 -8.832 1.00 1.11 C ATOM 80 O ALA A 5 -5.319 -0.600 -7.968 1.00 1.10 O ATOM 81 CB ALA A 5 -3.599 -2.077 -10.310 1.00 1.52 C ATOM 0 HA ALA A 5 -5.639 -1.767 -10.938 1.00 1.44 H new ATOM 0 HB1 ALA A 5 -3.754 -3.121 -10.039 1.00 1.52 H new ATOM 0 HB2 ALA A 5 -3.206 -2.020 -11.325 1.00 1.52 H new ATOM 0 HB3 ALA A 5 -2.887 -1.625 -9.619 1.00 1.52 H new ATOM 87 N SER A 6 -6.316 -2.516 -8.571 1.00 0.90 N ATOM 88 CA SER A 6 -6.848 -2.735 -7.222 1.00 0.70 C ATOM 89 C SER A 6 -5.734 -3.127 -6.247 1.00 0.61 C ATOM 90 O SER A 6 -4.790 -3.847 -6.576 1.00 0.65 O ATOM 91 CB SER A 6 -8.022 -3.721 -7.203 1.00 0.68 C ATOM 92 OG SER A 6 -7.676 -4.998 -7.685 1.00 0.81 O ATOM 0 H SER A 6 -6.575 -3.225 -9.257 1.00 0.90 H new ATOM 0 HA SER A 6 -7.259 -1.785 -6.879 1.00 0.70 H new ATOM 0 HB2 SER A 6 -8.396 -3.813 -6.183 1.00 0.68 H new ATOM 0 HB3 SER A 6 -8.836 -3.319 -7.806 1.00 0.68 H new ATOM 0 HG SER A 6 -8.460 -5.585 -7.649 1.00 0.81 H new ATOM 98 N HIS A 7 -5.854 -2.679 -5.000 1.00 0.65 N ATOM 99 CA HIS A 7 -4.965 -3.115 -3.911 1.00 0.76 C ATOM 100 C HIS A 7 -5.096 -4.620 -3.631 1.00 0.65 C ATOM 101 O HIS A 7 -4.138 -5.279 -3.223 1.00 0.70 O ATOM 102 CB HIS A 7 -5.237 -2.247 -2.678 1.00 1.19 C ATOM 103 CG HIS A 7 -6.696 -1.978 -2.435 1.00 1.23 C ATOM 104 ND1 HIS A 7 -7.648 -2.935 -2.086 1.00 1.55 N ATOM 105 CD2 HIS A 7 -7.311 -0.776 -2.634 1.00 1.39 C ATOM 106 CE1 HIS A 7 -8.806 -2.268 -1.990 1.00 1.93 C ATOM 107 NE2 HIS A 7 -8.634 -0.976 -2.311 1.00 1.87 N ATOM 0 H HIS A 7 -6.564 -2.007 -4.710 1.00 0.65 H new ATOM 0 HA HIS A 7 -3.925 -2.975 -4.207 1.00 0.76 H new ATOM 0 HB2 HIS A 7 -4.816 -2.737 -1.800 1.00 1.19 H new ATOM 0 HB3 HIS A 7 -4.716 -1.296 -2.792 1.00 1.19 H new ATOM 0 HD1 HIS A 7 -7.495 -3.932 -1.936 1.00 1.55 H new ATOM 0 HD2 HIS A 7 -6.854 0.142 -2.974 1.00 1.39 H new ATOM 0 HE1 HIS A 7 -9.747 -2.709 -1.695 1.00 1.93 H new ATOM 115 N LYS A 8 -6.262 -5.175 -3.960 1.00 0.70 N ATOM 116 CA LYS A 8 -6.565 -6.611 -4.042 1.00 0.75 C ATOM 117 C LYS A 8 -5.701 -7.338 -5.064 1.00 0.65 C ATOM 118 O LYS A 8 -4.979 -8.254 -4.674 1.00 0.71 O ATOM 119 CB LYS A 8 -8.045 -6.816 -4.388 1.00 0.90 C ATOM 120 CG LYS A 8 -9.014 -6.108 -3.442 1.00 2.55 C ATOM 121 CD LYS A 8 -8.793 -6.505 -1.973 1.00 3.12 C ATOM 122 CE LYS A 8 -9.859 -5.994 -0.998 1.00 4.93 C ATOM 123 NZ LYS A 8 -11.141 -6.733 -1.071 1.00 5.34 N ATOM 0 H LYS A 8 -7.073 -4.602 -4.192 1.00 0.70 H new ATOM 0 HA LYS A 8 -6.342 -7.037 -3.064 1.00 0.75 H new ATOM 0 HB2 LYS A 8 -8.222 -6.461 -5.403 1.00 0.90 H new ATOM 0 HB3 LYS A 8 -8.263 -7.884 -4.381 1.00 0.90 H new ATOM 0 HG2 LYS A 8 -8.896 -5.029 -3.546 1.00 2.55 H new ATOM 0 HG3 LYS A 8 -10.038 -6.346 -3.730 1.00 2.55 H new ATOM 0 HD2 LYS A 8 -8.754 -7.592 -1.908 1.00 3.12 H new ATOM 0 HD3 LYS A 8 -7.820 -6.131 -1.653 1.00 3.12 H new ATOM 0 HE2 LYS A 8 -9.470 -6.060 0.018 1.00 4.93 H new ATOM 0 HE3 LYS A 8 -10.047 -4.939 -1.200 1.00 4.93 H new ATOM 0 HZ1 LYS A 8 -11.812 -6.333 -0.385 1.00 5.34 H new ATOM 0 HZ2 LYS A 8 -11.535 -6.650 -2.030 1.00 5.34 H new ATOM 0 HZ3 LYS A 8 -10.977 -7.736 -0.850 1.00 5.34 H new ATOM 137 N ASP A 9 -5.727 -6.893 -6.323 1.00 0.62 N ATOM 138 CA ASP A 9 -4.825 -7.379 -7.392 1.00 0.68 C ATOM 139 C ASP A 9 -3.369 -7.427 -6.908 1.00 0.54 C ATOM 140 O ASP A 9 -2.710 -8.463 -7.008 1.00 0.66 O ATOM 141 CB ASP A 9 -4.904 -6.488 -8.645 1.00 0.84 C ATOM 142 CG ASP A 9 -4.137 -7.069 -9.837 1.00 1.59 C ATOM 143 OD1 ASP A 9 -3.071 -6.521 -10.213 1.00 2.94 O ATOM 144 OD2 ASP A 9 -4.599 -8.077 -10.424 1.00 1.92 O ATOM 0 H ASP A 9 -6.380 -6.177 -6.641 1.00 0.62 H new ATOM 0 HA ASP A 9 -5.156 -8.385 -7.649 1.00 0.68 H new ATOM 0 HB2 ASP A 9 -5.949 -6.352 -8.923 1.00 0.84 H new ATOM 0 HB3 ASP A 9 -4.506 -5.501 -8.409 1.00 0.84 H new ATOM 149 N ALA A 10 -2.910 -6.331 -6.303 1.00 0.50 N ATOM 150 CA ALA A 10 -1.559 -6.181 -5.759 1.00 0.53 C ATOM 151 C ALA A 10 -1.261 -6.992 -4.478 1.00 0.57 C ATOM 152 O ALA A 10 -0.091 -7.134 -4.120 1.00 0.79 O ATOM 153 CB ALA A 10 -1.306 -4.688 -5.555 1.00 0.57 C ATOM 0 H ALA A 10 -3.485 -5.498 -6.174 1.00 0.50 H new ATOM 0 HA ALA A 10 -0.867 -6.610 -6.484 1.00 0.53 H new ATOM 0 HB1 ALA A 10 -0.305 -4.541 -5.149 1.00 0.57 H new ATOM 0 HB2 ALA A 10 -1.390 -4.171 -6.511 1.00 0.57 H new ATOM 0 HB3 ALA A 10 -2.042 -4.286 -4.859 1.00 0.57 H new ATOM 159 N GLY A 11 -2.266 -7.556 -3.798 1.00 0.54 N ATOM 160 CA GLY A 11 -2.102 -8.497 -2.680 1.00 0.69 C ATOM 161 C GLY A 11 -2.162 -7.914 -1.258 1.00 0.63 C ATOM 162 O GLY A 11 -1.681 -8.564 -0.325 1.00 0.87 O ATOM 0 H GLY A 11 -3.244 -7.366 -4.015 1.00 0.54 H new ATOM 0 HA2 GLY A 11 -2.875 -9.261 -2.765 1.00 0.69 H new ATOM 0 HA3 GLY A 11 -1.142 -9.000 -2.799 1.00 0.69 H new ATOM 166 N TYR A 12 -2.703 -6.704 -1.084 1.00 0.53 N ATOM 167 CA TYR A 12 -2.638 -5.935 0.176 1.00 0.55 C ATOM 168 C TYR A 12 -3.333 -6.549 1.412 1.00 0.63 C ATOM 169 O TYR A 12 -4.183 -7.438 1.302 1.00 0.79 O ATOM 170 CB TYR A 12 -3.064 -4.470 -0.053 1.00 0.56 C ATOM 171 CG TYR A 12 -4.406 -4.095 0.556 1.00 0.93 C ATOM 172 CD1 TYR A 12 -5.603 -4.612 0.024 1.00 2.22 C ATOM 173 CD2 TYR A 12 -4.448 -3.288 1.709 1.00 2.04 C ATOM 174 CE1 TYR A 12 -6.835 -4.305 0.634 1.00 2.61 C ATOM 175 CE2 TYR A 12 -5.676 -2.997 2.329 1.00 2.37 C ATOM 176 CZ TYR A 12 -6.875 -3.494 1.784 1.00 2.05 C ATOM 177 OH TYR A 12 -8.058 -3.237 2.400 1.00 2.64 O ATOM 0 H TYR A 12 -3.209 -6.218 -1.824 1.00 0.53 H new ATOM 0 HA TYR A 12 -1.584 -5.979 0.452 1.00 0.55 H new ATOM 0 HB2 TYR A 12 -2.297 -3.814 0.360 1.00 0.56 H new ATOM 0 HB3 TYR A 12 -3.102 -4.280 -1.126 1.00 0.56 H new ATOM 0 HD1 TYR A 12 -5.576 -5.244 -0.852 1.00 2.22 H new ATOM 0 HD2 TYR A 12 -3.532 -2.890 2.120 1.00 2.04 H new ATOM 0 HE1 TYR A 12 -7.753 -4.693 0.218 1.00 2.61 H new ATOM 0 HE2 TYR A 12 -5.699 -2.392 3.223 1.00 2.37 H new ATOM 0 HH TYR A 12 -7.903 -2.662 3.178 1.00 2.64 H new ATOM 187 N GLN A 13 -2.938 -6.046 2.587 1.00 0.60 N ATOM 188 CA GLN A 13 -3.389 -6.411 3.939 1.00 0.62 C ATOM 189 C GLN A 13 -3.656 -5.170 4.814 1.00 0.60 C ATOM 190 O GLN A 13 -3.281 -4.056 4.457 1.00 0.65 O ATOM 191 CB GLN A 13 -2.339 -7.324 4.598 1.00 0.59 C ATOM 192 CG GLN A 13 -0.893 -6.800 4.529 1.00 0.58 C ATOM 193 CD GLN A 13 0.158 -7.819 4.900 1.00 0.63 C ATOM 194 OE1 GLN A 13 0.052 -9.024 4.676 1.00 0.91 O ATOM 195 NE2 GLN A 13 1.243 -7.347 5.454 1.00 0.60 N ATOM 0 H GLN A 13 -2.234 -5.309 2.622 1.00 0.60 H new ATOM 0 HA GLN A 13 -4.335 -6.945 3.850 1.00 0.62 H new ATOM 0 HB2 GLN A 13 -2.609 -7.468 5.644 1.00 0.59 H new ATOM 0 HB3 GLN A 13 -2.379 -8.303 4.121 1.00 0.59 H new ATOM 0 HG2 GLN A 13 -0.696 -6.445 3.518 1.00 0.58 H new ATOM 0 HG3 GLN A 13 -0.799 -5.941 5.193 1.00 0.58 H new ATOM 0 HE21 GLN A 13 1.328 -6.347 5.639 1.00 0.60 H new ATOM 0 HE22 GLN A 13 2.005 -7.978 5.702 1.00 0.60 H new ATOM 204 N GLU A 14 -4.279 -5.346 5.985 1.00 0.64 N ATOM 205 CA GLU A 14 -4.603 -4.217 6.876 1.00 0.67 C ATOM 206 C GLU A 14 -3.383 -3.606 7.595 1.00 0.60 C ATOM 207 O GLU A 14 -3.536 -2.563 8.239 1.00 0.72 O ATOM 208 CB GLU A 14 -5.704 -4.610 7.890 1.00 0.89 C ATOM 209 CG GLU A 14 -5.191 -5.308 9.160 1.00 1.17 C ATOM 210 CD GLU A 14 -6.327 -5.654 10.137 1.00 1.46 C ATOM 211 OE1 GLU A 14 -6.971 -6.722 10.000 1.00 1.89 O ATOM 212 OE2 GLU A 14 -6.569 -4.882 11.101 1.00 2.37 O ATOM 0 H GLU A 14 -4.570 -6.257 6.341 1.00 0.64 H new ATOM 0 HA GLU A 14 -4.981 -3.430 6.223 1.00 0.67 H new ATOM 0 HB2 GLU A 14 -6.248 -3.711 8.181 1.00 0.89 H new ATOM 0 HB3 GLU A 14 -6.417 -5.268 7.394 1.00 0.89 H new ATOM 0 HG2 GLU A 14 -4.664 -6.221 8.882 1.00 1.17 H new ATOM 0 HG3 GLU A 14 -4.469 -4.662 9.660 1.00 1.17 H new ATOM 219 N SER A 15 -2.215 -4.267 7.568 1.00 0.52 N ATOM 220 CA SER A 15 -1.106 -3.945 8.488 1.00 0.46 C ATOM 221 C SER A 15 0.299 -4.332 7.988 1.00 0.55 C ATOM 222 O SER A 15 0.439 -5.327 7.273 1.00 0.97 O ATOM 223 CB SER A 15 -1.329 -4.600 9.861 1.00 0.68 C ATOM 224 OG SER A 15 -1.862 -5.912 9.756 1.00 0.92 O ATOM 0 H SER A 15 -2.011 -5.028 6.920 1.00 0.52 H new ATOM 0 HA SER A 15 -1.125 -2.857 8.554 1.00 0.46 H new ATOM 0 HB2 SER A 15 -0.383 -4.638 10.400 1.00 0.68 H new ATOM 0 HB3 SER A 15 -2.007 -3.982 10.449 1.00 0.68 H new ATOM 0 HG SER A 15 -1.985 -6.288 10.653 1.00 0.92 H new ATOM 230 N PRO A 16 1.364 -3.631 8.434 1.00 0.38 N ATOM 231 CA PRO A 16 2.711 -3.759 7.872 1.00 0.32 C ATOM 232 C PRO A 16 3.288 -5.183 7.879 1.00 0.38 C ATOM 233 O PRO A 16 3.199 -5.907 8.872 1.00 0.73 O ATOM 234 CB PRO A 16 3.612 -2.829 8.689 1.00 0.30 C ATOM 235 CG PRO A 16 2.671 -1.865 9.407 1.00 0.35 C ATOM 236 CD PRO A 16 1.319 -2.577 9.441 1.00 0.35 C ATOM 0 HA PRO A 16 2.660 -3.493 6.816 1.00 0.32 H new ATOM 0 HB2 PRO A 16 4.213 -3.393 9.402 1.00 0.30 H new ATOM 0 HB3 PRO A 16 4.306 -2.290 8.044 1.00 0.30 H new ATOM 0 HG2 PRO A 16 3.026 -1.645 10.414 1.00 0.35 H new ATOM 0 HG3 PRO A 16 2.602 -0.914 8.878 1.00 0.35 H new ATOM 0 HD2 PRO A 16 1.129 -2.996 10.429 1.00 0.35 H new ATOM 0 HD3 PRO A 16 0.510 -1.878 9.231 1.00 0.35 H new ATOM 244 N ASN A 17 3.971 -5.548 6.793 1.00 0.32 N ATOM 245 CA ASN A 17 4.826 -6.732 6.693 1.00 0.38 C ATOM 246 C ASN A 17 6.194 -6.407 7.326 1.00 0.42 C ATOM 247 O ASN A 17 7.169 -6.093 6.638 1.00 0.46 O ATOM 248 CB ASN A 17 4.862 -7.156 5.212 1.00 0.51 C ATOM 249 CG ASN A 17 5.867 -8.246 4.859 1.00 0.76 C ATOM 250 OD1 ASN A 17 6.472 -8.910 5.691 1.00 0.91 O ATOM 251 ND2 ASN A 17 6.054 -8.490 3.584 1.00 0.91 N ATOM 0 H ASN A 17 3.943 -5.008 5.928 1.00 0.32 H new ATOM 0 HA ASN A 17 4.450 -7.590 7.249 1.00 0.38 H new ATOM 0 HB2 ASN A 17 3.867 -7.499 4.927 1.00 0.51 H new ATOM 0 HB3 ASN A 17 5.081 -6.276 4.607 1.00 0.51 H new ATOM 0 HD21 ASN A 17 6.698 -9.226 3.295 1.00 0.91 H new ATOM 0 HD22 ASN A 17 5.556 -7.943 2.882 1.00 0.91 H new ATOM 258 N GLY A 18 6.224 -6.416 8.664 1.00 0.67 N ATOM 259 CA GLY A 18 7.398 -6.133 9.493 1.00 0.89 C ATOM 260 C GLY A 18 8.005 -4.754 9.218 1.00 0.82 C ATOM 261 O GLY A 18 7.481 -3.734 9.668 1.00 0.99 O ATOM 0 H GLY A 18 5.396 -6.630 9.220 1.00 0.67 H new ATOM 0 HA2 GLY A 18 7.118 -6.198 10.544 1.00 0.89 H new ATOM 0 HA3 GLY A 18 8.154 -6.898 9.317 1.00 0.89 H new ATOM 265 N ALA A 19 9.115 -4.716 8.478 1.00 0.74 N ATOM 266 CA ALA A 19 9.795 -3.482 8.074 1.00 0.79 C ATOM 267 C ALA A 19 9.126 -2.735 6.897 1.00 0.70 C ATOM 268 O ALA A 19 9.400 -1.546 6.701 1.00 0.95 O ATOM 269 CB ALA A 19 11.245 -3.839 7.731 1.00 0.93 C ATOM 0 H ALA A 19 9.576 -5.559 8.136 1.00 0.74 H new ATOM 0 HA ALA A 19 9.736 -2.785 8.910 1.00 0.79 H new ATOM 0 HB1 ALA A 19 11.779 -2.939 7.426 1.00 0.93 H new ATOM 0 HB2 ALA A 19 11.731 -4.270 8.607 1.00 0.93 H new ATOM 0 HB3 ALA A 19 11.259 -4.563 6.916 1.00 0.93 H new ATOM 275 N LYS A 20 8.279 -3.406 6.099 1.00 0.46 N ATOM 276 CA LYS A 20 7.604 -2.835 4.923 1.00 0.45 C ATOM 277 C LYS A 20 6.154 -2.477 5.248 1.00 0.34 C ATOM 278 O LYS A 20 5.385 -3.323 5.706 1.00 0.28 O ATOM 279 CB LYS A 20 7.663 -3.775 3.699 1.00 0.52 C ATOM 280 CG LYS A 20 9.074 -4.243 3.293 1.00 0.66 C ATOM 281 CD LYS A 20 9.443 -5.578 3.947 1.00 0.75 C ATOM 282 CE LYS A 20 10.849 -6.052 3.549 1.00 0.91 C ATOM 283 NZ LYS A 20 11.282 -7.206 4.372 1.00 1.79 N ATOM 0 H LYS A 20 8.039 -4.385 6.258 1.00 0.46 H new ATOM 0 HA LYS A 20 8.143 -1.925 4.661 1.00 0.45 H new ATOM 0 HB2 LYS A 20 7.053 -4.654 3.907 1.00 0.52 H new ATOM 0 HB3 LYS A 20 7.209 -3.266 2.849 1.00 0.52 H new ATOM 0 HG2 LYS A 20 9.125 -4.343 2.209 1.00 0.66 H new ATOM 0 HG3 LYS A 20 9.804 -3.485 3.578 1.00 0.66 H new ATOM 0 HD2 LYS A 20 9.389 -5.476 5.031 1.00 0.75 H new ATOM 0 HD3 LYS A 20 8.712 -6.335 3.661 1.00 0.75 H new ATOM 0 HE2 LYS A 20 10.856 -6.331 2.495 1.00 0.91 H new ATOM 0 HE3 LYS A 20 11.558 -5.233 3.666 1.00 0.91 H new ATOM 0 HZ1 LYS A 20 12.235 -7.503 4.079 1.00 1.79 H new ATOM 0 HZ2 LYS A 20 11.298 -6.931 5.375 1.00 1.79 H new ATOM 0 HZ3 LYS A 20 10.618 -7.995 4.240 1.00 1.79 H new ATOM 297 N ARG A 21 5.769 -1.237 4.960 1.00 0.37 N ATOM 298 CA ARG A 21 4.387 -0.735 5.007 1.00 0.34 C ATOM 299 C ARG A 21 4.085 0.006 3.699 1.00 0.49 C ATOM 300 O ARG A 21 4.946 0.078 2.826 1.00 0.90 O ATOM 301 CB ARG A 21 4.164 0.047 6.328 1.00 0.39 C ATOM 302 CG ARG A 21 4.106 1.585 6.312 1.00 0.45 C ATOM 303 CD ARG A 21 3.974 2.123 7.747 1.00 0.51 C ATOM 304 NE ARG A 21 3.263 3.410 7.763 1.00 0.67 N ATOM 305 CZ ARG A 21 2.934 4.143 8.806 1.00 1.65 C ATOM 306 NH1 ARG A 21 3.185 3.803 10.034 1.00 2.67 N ATOM 307 NH2 ARG A 21 2.301 5.260 8.628 1.00 1.88 N ATOM 0 H ARG A 21 6.435 -0.519 4.675 1.00 0.37 H new ATOM 0 HA ARG A 21 3.647 -1.534 5.048 1.00 0.34 H new ATOM 0 HB2 ARG A 21 3.229 -0.308 6.761 1.00 0.39 H new ATOM 0 HB3 ARG A 21 4.962 -0.240 7.013 1.00 0.39 H new ATOM 0 HG2 ARG A 21 5.006 1.986 5.846 1.00 0.45 H new ATOM 0 HG3 ARG A 21 3.260 1.919 5.711 1.00 0.45 H new ATOM 0 HD2 ARG A 21 3.439 1.400 8.363 1.00 0.51 H new ATOM 0 HD3 ARG A 21 4.964 2.245 8.186 1.00 0.51 H new ATOM 0 HE ARG A 21 2.991 3.781 6.853 1.00 0.67 H new ATOM 0 HH11 ARG A 21 3.663 2.924 10.232 1.00 2.67 H new ATOM 0 HH12 ARG A 21 2.904 4.415 10.800 1.00 2.67 H new ATOM 0 HH21 ARG A 21 2.061 5.566 7.685 1.00 1.88 H new ATOM 0 HH22 ARG A 21 2.043 5.833 9.431 1.00 1.88 H new ATOM 321 N CYS A 22 2.889 0.576 3.578 1.00 0.39 N ATOM 322 CA CYS A 22 2.678 1.729 2.699 1.00 0.41 C ATOM 323 C CYS A 22 3.426 2.962 3.274 1.00 0.72 C ATOM 324 O CYS A 22 4.631 2.889 3.469 1.00 1.55 O ATOM 325 CB CYS A 22 1.176 1.880 2.431 1.00 0.37 C ATOM 326 SG CYS A 22 0.502 0.376 1.702 1.00 0.36 S ATOM 0 H CYS A 22 2.054 0.263 4.073 1.00 0.39 H new ATOM 0 HA CYS A 22 3.118 1.598 1.710 1.00 0.41 H new ATOM 0 HB2 CYS A 22 0.656 2.102 3.363 1.00 0.37 H new ATOM 0 HB3 CYS A 22 1.004 2.723 1.761 1.00 0.37 H new ATOM 0 HG CYS A 22 -0.786 0.351 1.873 1.00 0.36 H new ATOM 331 N GLY A 23 2.746 4.051 3.639 1.00 0.93 N ATOM 332 CA GLY A 23 3.265 5.202 4.418 1.00 1.19 C ATOM 333 C GLY A 23 4.379 6.037 3.771 1.00 1.76 C ATOM 334 O GLY A 23 4.190 7.220 3.475 1.00 2.45 O ATOM 0 H GLY A 23 1.764 4.170 3.391 1.00 0.93 H new ATOM 0 HA2 GLY A 23 2.429 5.866 4.639 1.00 1.19 H new ATOM 0 HA3 GLY A 23 3.634 4.826 5.372 1.00 1.19 H new ATOM 338 N THR A 24 5.528 5.410 3.542 1.00 1.79 N ATOM 339 CA THR A 24 6.561 5.794 2.574 1.00 2.49 C ATOM 340 C THR A 24 6.565 4.810 1.396 1.00 2.42 C ATOM 341 O THR A 24 6.345 5.230 0.254 1.00 3.62 O ATOM 342 CB THR A 24 7.957 5.879 3.224 1.00 3.00 C ATOM 343 OG1 THR A 24 8.257 4.729 3.989 1.00 2.98 O ATOM 344 CG2 THR A 24 8.085 7.068 4.174 1.00 3.77 C ATOM 0 H THR A 24 5.783 4.567 4.057 1.00 1.79 H new ATOM 0 HA THR A 24 6.322 6.791 2.205 1.00 2.49 H new ATOM 0 HB THR A 24 8.646 5.981 2.385 1.00 3.00 H new ATOM 0 HG1 THR A 24 9.150 4.821 4.382 1.00 2.98 H new ATOM 0 HG21 THR A 24 9.086 7.083 4.605 1.00 3.77 H new ATOM 0 HG22 THR A 24 7.913 7.993 3.624 1.00 3.77 H new ATOM 0 HG23 THR A 24 7.348 6.978 4.972 1.00 3.77 H new ATOM 352 N CYS A 25 6.767 3.507 1.656 1.00 1.31 N ATOM 353 CA CYS A 25 7.050 2.463 0.655 1.00 1.03 C ATOM 354 C CYS A 25 8.147 2.936 -0.322 1.00 0.91 C ATOM 355 O CYS A 25 8.897 3.878 -0.049 1.00 2.04 O ATOM 356 CB CYS A 25 5.710 2.024 0.016 1.00 1.01 C ATOM 357 SG CYS A 25 5.735 0.921 -1.431 1.00 0.58 S ATOM 0 H CYS A 25 6.737 3.137 2.606 1.00 1.31 H new ATOM 0 HA CYS A 25 7.475 1.566 1.105 1.00 1.03 H new ATOM 0 HB2 CYS A 25 5.122 1.534 0.792 1.00 1.01 H new ATOM 0 HB3 CYS A 25 5.171 2.928 -0.270 1.00 1.01 H new ATOM 0 HG CYS A 25 4.516 0.673 -1.809 1.00 0.58 H new ATOM 362 N ARG A 26 8.220 2.343 -1.508 1.00 1.24 N ATOM 363 CA ARG A 26 8.713 3.033 -2.709 1.00 1.62 C ATOM 364 C ARG A 26 7.612 3.879 -3.367 1.00 1.17 C ATOM 365 O ARG A 26 7.934 4.802 -4.117 1.00 1.48 O ATOM 366 CB ARG A 26 9.300 1.998 -3.681 1.00 2.29 C ATOM 367 CG ARG A 26 10.692 1.502 -3.259 1.00 2.93 C ATOM 368 CD ARG A 26 11.350 0.663 -4.366 1.00 4.23 C ATOM 369 NE ARG A 26 11.695 1.471 -5.555 1.00 5.19 N ATOM 370 CZ ARG A 26 12.816 2.141 -5.756 1.00 5.85 C ATOM 371 NH1 ARG A 26 13.786 2.137 -4.888 1.00 5.83 N ATOM 372 NH2 ARG A 26 12.985 2.853 -6.834 1.00 7.05 N ATOM 0 H ARG A 26 7.942 1.375 -1.671 1.00 1.24 H new ATOM 0 HA ARG A 26 9.501 3.730 -2.422 1.00 1.62 H new ATOM 0 HB2 ARG A 26 8.622 1.147 -3.750 1.00 2.29 H new ATOM 0 HB3 ARG A 26 9.363 2.437 -4.677 1.00 2.29 H new ATOM 0 HG2 ARG A 26 11.327 2.355 -3.022 1.00 2.93 H new ATOM 0 HG3 ARG A 26 10.607 0.906 -2.351 1.00 2.93 H new ATOM 0 HD2 ARG A 26 12.253 0.194 -3.975 1.00 4.23 H new ATOM 0 HD3 ARG A 26 10.674 -0.140 -4.659 1.00 4.23 H new ATOM 0 HE ARG A 26 10.996 1.516 -6.296 1.00 5.19 H new ATOM 0 HH11 ARG A 26 13.693 1.606 -4.022 1.00 5.83 H new ATOM 0 HH12 ARG A 26 14.639 2.665 -5.074 1.00 5.83 H new ATOM 0 HH21 ARG A 26 12.247 2.898 -7.536 1.00 7.05 H new ATOM 0 HH22 ARG A 26 13.856 3.365 -6.976 1.00 7.05 H new ATOM 386 N GLN A 27 6.339 3.574 -3.092 1.00 0.71 N ATOM 387 CA GLN A 27 5.209 3.907 -3.970 1.00 0.93 C ATOM 388 C GLN A 27 4.069 4.712 -3.319 1.00 0.96 C ATOM 389 O GLN A 27 3.142 5.099 -4.030 1.00 1.84 O ATOM 390 CB GLN A 27 4.628 2.582 -4.482 1.00 1.42 C ATOM 391 CG GLN A 27 5.586 1.715 -5.312 1.00 2.12 C ATOM 392 CD GLN A 27 5.684 2.136 -6.772 1.00 2.38 C ATOM 393 OE1 GLN A 27 6.645 2.757 -7.216 1.00 2.46 O ATOM 394 NE2 GLN A 27 4.694 1.796 -7.561 1.00 3.31 N ATOM 0 H GLN A 27 6.060 3.083 -2.243 1.00 0.71 H new ATOM 0 HA GLN A 27 5.607 4.553 -4.752 1.00 0.93 H new ATOM 0 HB2 GLN A 27 4.289 1.999 -3.625 1.00 1.42 H new ATOM 0 HB3 GLN A 27 3.748 2.801 -5.087 1.00 1.42 H new ATOM 0 HG2 GLN A 27 6.579 1.756 -4.864 1.00 2.12 H new ATOM 0 HG3 GLN A 27 5.257 0.677 -5.264 1.00 2.12 H new ATOM 0 HE21 GLN A 27 3.898 1.280 -7.187 1.00 3.31 H new ATOM 0 HE22 GLN A 27 4.720 2.047 -8.549 1.00 3.31 H new ATOM 403 N PHE A 28 4.075 4.964 -2.004 1.00 0.70 N ATOM 404 CA PHE A 28 2.906 5.572 -1.351 1.00 0.63 C ATOM 405 C PHE A 28 2.657 7.018 -1.814 1.00 0.63 C ATOM 406 O PHE A 28 3.603 7.768 -2.076 1.00 0.82 O ATOM 407 CB PHE A 28 3.014 5.493 0.177 1.00 0.60 C ATOM 408 CG PHE A 28 1.725 5.881 0.878 1.00 0.56 C ATOM 409 CD1 PHE A 28 0.589 5.058 0.763 1.00 1.86 C ATOM 410 CD2 PHE A 28 1.637 7.084 1.605 1.00 2.16 C ATOM 411 CE1 PHE A 28 -0.609 5.408 1.409 1.00 1.76 C ATOM 412 CE2 PHE A 28 0.437 7.439 2.246 1.00 2.35 C ATOM 413 CZ PHE A 28 -0.686 6.600 2.147 1.00 0.88 C ATOM 0 H PHE A 28 4.857 4.762 -1.381 1.00 0.70 H new ATOM 0 HA PHE A 28 2.040 4.987 -1.660 1.00 0.63 H new ATOM 0 HB2 PHE A 28 3.288 4.478 0.465 1.00 0.60 H new ATOM 0 HB3 PHE A 28 3.817 6.148 0.514 1.00 0.60 H new ATOM 0 HD1 PHE A 28 0.638 4.153 0.175 1.00 1.86 H new ATOM 0 HD2 PHE A 28 2.495 7.737 1.670 1.00 2.16 H new ATOM 0 HE1 PHE A 28 -1.470 4.760 1.338 1.00 1.76 H new ATOM 0 HE2 PHE A 28 0.378 8.356 2.814 1.00 2.35 H new ATOM 0 HZ PHE A 28 -1.608 6.872 2.639 1.00 0.88 H new ATOM 423 N ARG A 29 1.382 7.420 -1.886 1.00 0.58 N ATOM 424 CA ARG A 29 0.939 8.750 -2.323 1.00 0.58 C ATOM 425 C ARG A 29 -0.047 9.329 -1.290 1.00 0.61 C ATOM 426 O ARG A 29 -1.226 8.970 -1.308 1.00 0.67 O ATOM 427 CB ARG A 29 0.356 8.610 -3.747 1.00 0.62 C ATOM 428 CG ARG A 29 -0.120 9.918 -4.393 1.00 0.73 C ATOM 429 CD ARG A 29 1.039 10.886 -4.647 1.00 0.87 C ATOM 430 NE ARG A 29 0.573 12.145 -5.270 1.00 1.07 N ATOM 431 CZ ARG A 29 1.232 13.291 -5.324 1.00 1.52 C ATOM 432 NH1 ARG A 29 2.401 13.463 -4.790 1.00 1.97 N ATOM 433 NH2 ARG A 29 0.746 14.336 -5.920 1.00 1.77 N ATOM 0 H ARG A 29 0.605 6.809 -1.634 1.00 0.58 H new ATOM 0 HA ARG A 29 1.761 9.463 -2.376 1.00 0.58 H new ATOM 0 HB2 ARG A 29 1.114 8.162 -4.389 1.00 0.62 H new ATOM 0 HB3 ARG A 29 -0.483 7.915 -3.711 1.00 0.62 H new ATOM 0 HG2 ARG A 29 -0.620 9.696 -5.336 1.00 0.73 H new ATOM 0 HG3 ARG A 29 -0.856 10.395 -3.746 1.00 0.73 H new ATOM 0 HD2 ARG A 29 1.540 11.110 -3.705 1.00 0.87 H new ATOM 0 HD3 ARG A 29 1.776 10.410 -5.294 1.00 0.87 H new ATOM 0 HE ARG A 29 -0.351 12.127 -5.702 1.00 1.07 H new ATOM 0 HH11 ARG A 29 2.856 12.693 -4.299 1.00 1.97 H new ATOM 0 HH12 ARG A 29 2.866 14.368 -4.861 1.00 1.97 H new ATOM 0 HH21 ARG A 29 -0.171 14.289 -6.365 1.00 1.77 H new ATOM 0 HH22 ARG A 29 1.280 15.204 -5.943 1.00 1.77 H new ATOM 447 N PRO A 30 0.397 10.209 -0.371 1.00 0.66 N ATOM 448 CA PRO A 30 -0.472 10.774 0.664 1.00 0.72 C ATOM 449 C PRO A 30 -1.711 11.491 0.085 1.00 0.76 C ATOM 450 O PRO A 30 -1.602 12.118 -0.977 1.00 0.78 O ATOM 451 CB PRO A 30 0.419 11.725 1.475 1.00 0.84 C ATOM 452 CG PRO A 30 1.818 11.137 1.292 1.00 1.13 C ATOM 453 CD PRO A 30 1.778 10.616 -0.143 1.00 0.76 C ATOM 0 HA PRO A 30 -0.891 9.985 1.289 1.00 0.72 H new ATOM 0 HB2 PRO A 30 0.360 12.747 1.102 1.00 0.84 H new ATOM 0 HB3 PRO A 30 0.128 11.752 2.525 1.00 0.84 H new ATOM 0 HG2 PRO A 30 2.595 11.890 1.428 1.00 1.13 H new ATOM 0 HG3 PRO A 30 2.019 10.339 2.007 1.00 1.13 H new ATOM 0 HD2 PRO A 30 2.081 11.389 -0.850 1.00 0.76 H new ATOM 0 HD3 PRO A 30 2.461 9.777 -0.275 1.00 0.76 H new ATOM 461 N PRO A 31 -2.877 11.453 0.763 1.00 0.86 N ATOM 462 CA PRO A 31 -3.078 10.951 2.127 1.00 0.87 C ATOM 463 C PRO A 31 -3.411 9.453 2.237 1.00 0.83 C ATOM 464 O PRO A 31 -3.182 8.878 3.303 1.00 0.85 O ATOM 465 CB PRO A 31 -4.236 11.794 2.664 1.00 1.00 C ATOM 466 CG PRO A 31 -5.100 12.044 1.430 1.00 1.07 C ATOM 467 CD PRO A 31 -4.061 12.177 0.318 1.00 1.03 C ATOM 0 HA PRO A 31 -2.149 11.040 2.690 1.00 0.87 H new ATOM 0 HB2 PRO A 31 -4.789 11.266 3.441 1.00 1.00 H new ATOM 0 HB3 PRO A 31 -3.883 12.728 3.102 1.00 1.00 H new ATOM 0 HG2 PRO A 31 -5.790 11.221 1.244 1.00 1.07 H new ATOM 0 HG3 PRO A 31 -5.702 12.947 1.533 1.00 1.07 H new ATOM 0 HD2 PRO A 31 -4.439 11.763 -0.617 1.00 1.03 H new ATOM 0 HD3 PRO A 31 -3.826 13.225 0.131 1.00 1.03 H new ATOM 475 N SER A 32 -3.960 8.830 1.188 1.00 0.86 N ATOM 476 CA SER A 32 -4.469 7.442 1.182 1.00 0.96 C ATOM 477 C SER A 32 -4.497 6.810 -0.226 1.00 0.89 C ATOM 478 O SER A 32 -5.385 6.011 -0.540 1.00 1.05 O ATOM 479 CB SER A 32 -5.858 7.379 1.849 1.00 1.21 C ATOM 480 OG SER A 32 -6.823 8.183 1.193 1.00 1.41 O ATOM 0 H SER A 32 -4.069 9.290 0.284 1.00 0.86 H new ATOM 0 HA SER A 32 -3.767 6.845 1.763 1.00 0.96 H new ATOM 0 HB2 SER A 32 -6.202 6.345 1.862 1.00 1.21 H new ATOM 0 HB3 SER A 32 -5.771 7.699 2.887 1.00 1.21 H new ATOM 0 HG SER A 32 -7.683 8.104 1.656 1.00 1.41 H new ATOM 486 N SER A 33 -3.565 7.198 -1.099 1.00 0.71 N ATOM 487 CA SER A 33 -3.410 6.730 -2.488 1.00 0.67 C ATOM 488 C SER A 33 -2.051 6.039 -2.682 1.00 0.61 C ATOM 489 O SER A 33 -1.203 6.028 -1.788 1.00 0.57 O ATOM 490 CB SER A 33 -3.529 7.912 -3.462 1.00 0.69 C ATOM 491 OG SER A 33 -4.823 8.494 -3.466 1.00 0.81 O ATOM 0 H SER A 33 -2.856 7.886 -0.846 1.00 0.71 H new ATOM 0 HA SER A 33 -4.202 6.010 -2.694 1.00 0.67 H new ATOM 0 HB2 SER A 33 -2.795 8.672 -3.195 1.00 0.69 H new ATOM 0 HB3 SER A 33 -3.285 7.573 -4.469 1.00 0.69 H new ATOM 0 HG SER A 33 -4.844 9.241 -4.100 1.00 0.81 H new ATOM 497 N CYS A 34 -1.810 5.464 -3.863 1.00 0.66 N ATOM 498 CA CYS A 34 -0.540 4.807 -4.190 1.00 0.58 C ATOM 499 C CYS A 34 -0.169 4.934 -5.678 1.00 0.68 C ATOM 500 O CYS A 34 -1.022 5.173 -6.538 1.00 0.89 O ATOM 501 CB CYS A 34 -0.675 3.360 -3.713 1.00 0.45 C ATOM 502 SG CYS A 34 0.700 2.303 -4.132 1.00 0.46 S ATOM 0 H CYS A 34 -2.491 5.440 -4.622 1.00 0.66 H new ATOM 0 HA CYS A 34 0.294 5.293 -3.684 1.00 0.58 H new ATOM 0 HB2 CYS A 34 -0.799 3.359 -2.630 1.00 0.45 H new ATOM 0 HB3 CYS A 34 -1.584 2.935 -4.138 1.00 0.45 H new ATOM 0 HG CYS A 34 0.584 1.171 -3.504 1.00 0.46 H new ATOM 507 N ILE A 35 1.118 4.790 -5.993 1.00 0.66 N ATOM 508 CA ILE A 35 1.640 4.696 -7.368 1.00 0.77 C ATOM 509 C ILE A 35 1.388 3.281 -7.932 1.00 0.58 C ATOM 510 O ILE A 35 1.223 3.119 -9.145 1.00 0.76 O ATOM 511 CB ILE A 35 3.129 5.134 -7.399 1.00 1.19 C ATOM 512 CG1 ILE A 35 3.262 6.622 -6.977 1.00 1.46 C ATOM 513 CG2 ILE A 35 3.760 4.944 -8.792 1.00 1.58 C ATOM 514 CD1 ILE A 35 4.705 7.105 -6.776 1.00 2.32 C ATOM 0 H ILE A 35 1.850 4.733 -5.285 1.00 0.66 H new ATOM 0 HA ILE A 35 1.108 5.382 -8.027 1.00 0.77 H new ATOM 0 HB ILE A 35 3.663 4.497 -6.694 1.00 1.19 H new ATOM 0 HG12 ILE A 35 2.787 7.244 -7.735 1.00 1.46 H new ATOM 0 HG13 ILE A 35 2.710 6.773 -6.049 1.00 1.46 H new ATOM 0 HG21 ILE A 35 4.802 5.263 -8.766 1.00 1.58 H new ATOM 0 HG22 ILE A 35 3.710 3.892 -9.074 1.00 1.58 H new ATOM 0 HG23 ILE A 35 3.215 5.542 -9.523 1.00 1.58 H new ATOM 0 HD11 ILE A 35 4.700 8.155 -6.483 1.00 2.32 H new ATOM 0 HD12 ILE A 35 5.182 6.512 -5.995 1.00 2.32 H new ATOM 0 HD13 ILE A 35 5.260 6.991 -7.707 1.00 2.32 H new ATOM 526 N THR A 36 1.246 2.269 -7.070 1.00 0.53 N ATOM 527 CA THR A 36 0.827 0.910 -7.447 1.00 0.77 C ATOM 528 C THR A 36 -0.696 0.764 -7.456 1.00 0.82 C ATOM 529 O THR A 36 -1.242 0.264 -8.442 1.00 1.21 O ATOM 530 CB THR A 36 1.418 -0.138 -6.490 1.00 1.14 C ATOM 531 OG1 THR A 36 2.791 0.075 -6.303 1.00 1.26 O ATOM 532 CG2 THR A 36 1.271 -1.570 -7.004 1.00 2.19 C ATOM 0 H THR A 36 1.422 2.371 -6.070 1.00 0.53 H new ATOM 0 HA THR A 36 1.204 0.741 -8.456 1.00 0.77 H new ATOM 0 HB THR A 36 0.857 -0.022 -5.562 1.00 1.14 H new ATOM 0 HG1 THR A 36 3.289 -0.712 -6.609 1.00 1.26 H new ATOM 0 HG21 THR A 36 1.708 -2.262 -6.284 1.00 2.19 H new ATOM 0 HG22 THR A 36 0.214 -1.803 -7.136 1.00 2.19 H new ATOM 0 HG23 THR A 36 1.786 -1.668 -7.960 1.00 2.19 H new ATOM 540 N VAL A 37 -1.385 1.182 -6.384 1.00 0.65 N ATOM 541 CA VAL A 37 -2.767 0.740 -6.090 1.00 0.75 C ATOM 542 C VAL A 37 -3.808 1.858 -5.941 1.00 0.76 C ATOM 543 O VAL A 37 -3.494 3.036 -5.779 1.00 0.77 O ATOM 544 CB VAL A 37 -2.824 -0.200 -4.866 1.00 0.81 C ATOM 545 CG1 VAL A 37 -1.887 -1.400 -5.010 1.00 1.76 C ATOM 546 CG2 VAL A 37 -2.516 0.469 -3.526 1.00 2.02 C ATOM 0 H VAL A 37 -1.007 1.833 -5.696 1.00 0.65 H new ATOM 0 HA VAL A 37 -3.051 0.195 -6.990 1.00 0.75 H new ATOM 0 HB VAL A 37 -3.866 -0.520 -4.853 1.00 0.81 H new ATOM 0 HG11 VAL A 37 -1.964 -2.030 -4.124 1.00 1.76 H new ATOM 0 HG12 VAL A 37 -2.168 -1.977 -5.891 1.00 1.76 H new ATOM 0 HG13 VAL A 37 -0.861 -1.049 -5.118 1.00 1.76 H new ATOM 0 HG21 VAL A 37 -2.581 -0.270 -2.727 1.00 2.02 H new ATOM 0 HG22 VAL A 37 -1.510 0.889 -3.552 1.00 2.02 H new ATOM 0 HG23 VAL A 37 -3.237 1.265 -3.343 1.00 2.02 H new ATOM 556 N GLU A 38 -5.079 1.462 -5.992 1.00 0.84 N ATOM 557 CA GLU A 38 -6.254 2.278 -5.673 1.00 0.91 C ATOM 558 C GLU A 38 -6.228 2.980 -4.308 1.00 0.89 C ATOM 559 O GLU A 38 -5.607 2.528 -3.351 1.00 0.94 O ATOM 560 CB GLU A 38 -7.520 1.399 -5.705 1.00 1.08 C ATOM 561 CG GLU A 38 -8.200 1.395 -7.072 1.00 1.39 C ATOM 562 CD GLU A 38 -8.921 2.711 -7.421 1.00 2.38 C ATOM 563 OE1 GLU A 38 -9.816 2.683 -8.298 1.00 3.00 O ATOM 564 OE2 GLU A 38 -8.607 3.796 -6.869 1.00 3.59 O ATOM 0 H GLU A 38 -5.332 0.514 -6.271 1.00 0.84 H new ATOM 0 HA GLU A 38 -6.251 3.060 -6.433 1.00 0.91 H new ATOM 0 HB2 GLU A 38 -7.255 0.377 -5.433 1.00 1.08 H new ATOM 0 HB3 GLU A 38 -8.225 1.757 -4.954 1.00 1.08 H new ATOM 0 HG2 GLU A 38 -7.452 1.190 -7.837 1.00 1.39 H new ATOM 0 HG3 GLU A 38 -8.921 0.579 -7.104 1.00 1.39 H new ATOM 571 N SER A 39 -7.032 4.039 -4.218 1.00 0.96 N ATOM 572 CA SER A 39 -7.420 4.706 -2.972 1.00 1.08 C ATOM 573 C SER A 39 -8.870 4.325 -2.597 1.00 1.24 C ATOM 574 O SER A 39 -9.692 4.186 -3.512 1.00 1.40 O ATOM 575 CB SER A 39 -7.292 6.217 -3.163 1.00 1.25 C ATOM 576 OG SER A 39 -7.486 6.922 -1.952 1.00 3.11 O ATOM 0 H SER A 39 -7.448 4.474 -5.042 1.00 0.96 H new ATOM 0 HA SER A 39 -6.766 4.388 -2.160 1.00 1.08 H new ATOM 0 HB2 SER A 39 -6.305 6.450 -3.564 1.00 1.25 H new ATOM 0 HB3 SER A 39 -8.022 6.553 -3.899 1.00 1.25 H new ATOM 0 HG SER A 39 -6.743 6.734 -1.342 1.00 3.11 H new ATOM 582 N PRO A 40 -9.247 4.187 -1.311 1.00 1.28 N ATOM 583 CA PRO A 40 -8.405 4.296 -0.123 1.00 1.23 C ATOM 584 C PRO A 40 -7.580 3.026 0.141 1.00 1.04 C ATOM 585 O PRO A 40 -8.124 1.938 0.346 1.00 1.32 O ATOM 586 CB PRO A 40 -9.377 4.601 1.021 1.00 1.44 C ATOM 587 CG PRO A 40 -10.660 3.890 0.597 1.00 1.69 C ATOM 588 CD PRO A 40 -10.645 4.044 -0.922 1.00 1.49 C ATOM 0 HA PRO A 40 -7.654 5.077 -0.240 1.00 1.23 H new ATOM 0 HB2 PRO A 40 -9.006 4.225 1.974 1.00 1.44 H new ATOM 0 HB3 PRO A 40 -9.533 5.673 1.140 1.00 1.44 H new ATOM 0 HG2 PRO A 40 -10.660 2.842 0.897 1.00 1.69 H new ATOM 0 HG3 PRO A 40 -11.543 4.349 1.042 1.00 1.69 H new ATOM 0 HD2 PRO A 40 -11.095 3.176 -1.404 1.00 1.49 H new ATOM 0 HD3 PRO A 40 -11.224 4.915 -1.229 1.00 1.49 H new ATOM 596 N ILE A 41 -6.260 3.208 0.200 1.00 0.89 N ATOM 597 CA ILE A 41 -5.277 2.259 0.738 1.00 0.92 C ATOM 598 C ILE A 41 -4.784 2.788 2.093 1.00 0.95 C ATOM 599 O ILE A 41 -4.609 3.999 2.273 1.00 1.07 O ATOM 600 CB ILE A 41 -4.138 1.997 -0.283 1.00 0.95 C ATOM 601 CG1 ILE A 41 -3.000 1.102 0.254 1.00 1.50 C ATOM 602 CG2 ILE A 41 -3.514 3.296 -0.826 1.00 1.32 C ATOM 603 CD1 ILE A 41 -3.444 -0.318 0.621 1.00 1.83 C ATOM 0 H ILE A 41 -5.823 4.063 -0.143 1.00 0.89 H new ATOM 0 HA ILE A 41 -5.734 1.284 0.907 1.00 0.92 H new ATOM 0 HB ILE A 41 -4.642 1.463 -1.089 1.00 0.95 H new ATOM 0 HG12 ILE A 41 -2.213 1.043 -0.498 1.00 1.50 H new ATOM 0 HG13 ILE A 41 -2.565 1.575 1.135 1.00 1.50 H new ATOM 0 HG21 ILE A 41 -2.723 3.051 -1.535 1.00 1.32 H new ATOM 0 HG22 ILE A 41 -4.281 3.886 -1.327 1.00 1.32 H new ATOM 0 HG23 ILE A 41 -3.095 3.871 -0.000 1.00 1.32 H new ATOM 0 HD11 ILE A 41 -2.588 -0.883 0.990 1.00 1.83 H new ATOM 0 HD12 ILE A 41 -4.209 -0.271 1.396 1.00 1.83 H new ATOM 0 HD13 ILE A 41 -3.851 -0.811 -0.261 1.00 1.83 H new ATOM 615 N SER A 42 -4.599 1.901 3.074 1.00 1.00 N ATOM 616 CA SER A 42 -4.110 2.282 4.403 1.00 1.05 C ATOM 617 C SER A 42 -2.679 2.779 4.339 1.00 0.85 C ATOM 618 O SER A 42 -1.818 2.158 3.722 1.00 0.79 O ATOM 619 CB SER A 42 -4.173 1.131 5.394 1.00 1.14 C ATOM 620 OG SER A 42 -3.952 1.643 6.698 1.00 1.19 O ATOM 0 H SER A 42 -4.783 0.903 2.971 1.00 1.00 H new ATOM 0 HA SER A 42 -4.769 3.080 4.746 1.00 1.05 H new ATOM 0 HB2 SER A 42 -5.144 0.639 5.341 1.00 1.14 H new ATOM 0 HB3 SER A 42 -3.421 0.380 5.150 1.00 1.14 H new ATOM 0 HG SER A 42 -3.259 1.113 7.145 1.00 1.19 H new ATOM 626 N GLU A 43 -2.373 3.839 5.078 1.00 0.84 N ATOM 627 CA GLU A 43 -1.014 4.371 5.141 1.00 0.75 C ATOM 628 C GLU A 43 -0.043 3.482 5.941 1.00 0.59 C ATOM 629 O GLU A 43 1.146 3.778 6.003 1.00 0.71 O ATOM 630 CB GLU A 43 -1.042 5.829 5.592 1.00 1.04 C ATOM 631 CG GLU A 43 -1.589 6.059 6.998 1.00 1.22 C ATOM 632 CD GLU A 43 -1.691 7.561 7.277 1.00 2.20 C ATOM 633 OE1 GLU A 43 -2.813 8.109 7.141 1.00 3.70 O ATOM 634 OE2 GLU A 43 -0.658 8.209 7.591 1.00 2.18 O ATOM 0 H GLU A 43 -3.050 4.350 5.645 1.00 0.84 H new ATOM 0 HA GLU A 43 -0.598 4.353 4.134 1.00 0.75 H new ATOM 0 HB2 GLU A 43 -0.029 6.228 5.543 1.00 1.04 H new ATOM 0 HB3 GLU A 43 -1.645 6.400 4.886 1.00 1.04 H new ATOM 0 HG2 GLU A 43 -2.570 5.594 7.097 1.00 1.22 H new ATOM 0 HG3 GLU A 43 -0.937 5.587 7.733 1.00 1.22 H new ATOM 641 N ASN A 44 -0.513 2.353 6.479 1.00 0.53 N ATOM 642 CA ASN A 44 0.300 1.262 7.025 1.00 0.53 C ATOM 643 C ASN A 44 0.178 -0.077 6.253 1.00 0.64 C ATOM 644 O ASN A 44 0.802 -1.049 6.667 1.00 1.41 O ATOM 645 CB ASN A 44 -0.014 1.103 8.528 1.00 0.68 C ATOM 646 CG ASN A 44 -1.359 0.505 8.830 1.00 1.20 C ATOM 647 OD1 ASN A 44 -2.185 0.238 7.972 1.00 1.79 O ATOM 648 ND2 ASN A 44 -1.654 0.380 10.091 1.00 1.75 N ATOM 0 H ASN A 44 -1.513 2.166 6.549 1.00 0.53 H new ATOM 0 HA ASN A 44 1.346 1.540 6.896 1.00 0.53 H new ATOM 0 HB2 ASN A 44 0.756 0.479 8.982 1.00 0.68 H new ATOM 0 HB3 ASN A 44 0.048 2.082 9.003 1.00 0.68 H new ATOM 0 HD21 ASN A 44 -2.581 0.057 10.368 1.00 1.75 H new ATOM 0 HD22 ASN A 44 -0.958 0.605 10.802 1.00 1.75 H new ATOM 655 N GLY A 45 -0.602 -0.151 5.166 1.00 0.69 N ATOM 656 CA GLY A 45 -1.131 -1.415 4.622 1.00 0.72 C ATOM 657 C GLY A 45 -0.101 -2.465 4.195 1.00 1.09 C ATOM 658 O GLY A 45 -0.123 -3.590 4.687 1.00 2.66 O ATOM 0 H GLY A 45 -0.888 0.670 4.633 1.00 0.69 H new ATOM 0 HA2 GLY A 45 -1.782 -1.863 5.373 1.00 0.72 H new ATOM 0 HA3 GLY A 45 -1.754 -1.180 3.759 1.00 0.72 H new ATOM 662 N TRP A 46 0.818 -2.069 3.312 1.00 0.74 N ATOM 663 CA TRP A 46 1.612 -2.941 2.438 1.00 0.52 C ATOM 664 C TRP A 46 0.771 -3.718 1.409 1.00 0.52 C ATOM 665 O TRP A 46 -0.079 -4.541 1.765 1.00 0.49 O ATOM 666 CB TRP A 46 2.573 -3.858 3.214 1.00 0.51 C ATOM 667 CG TRP A 46 3.603 -4.552 2.370 1.00 0.53 C ATOM 668 CD1 TRP A 46 4.622 -3.946 1.716 1.00 0.66 C ATOM 669 CD2 TRP A 46 3.690 -5.966 2.010 1.00 0.49 C ATOM 670 NE1 TRP A 46 5.345 -4.887 1.007 1.00 0.69 N ATOM 671 CE2 TRP A 46 4.834 -6.153 1.178 1.00 0.58 C ATOM 672 CE3 TRP A 46 2.905 -7.109 2.274 1.00 0.49 C ATOM 673 CZ2 TRP A 46 5.201 -7.408 0.670 1.00 0.61 C ATOM 674 CZ3 TRP A 46 3.254 -8.374 1.761 1.00 0.58 C ATOM 675 CH2 TRP A 46 4.406 -8.529 0.970 1.00 0.61 C ATOM 0 H TRP A 46 1.041 -1.083 3.179 1.00 0.74 H new ATOM 0 HA TRP A 46 2.234 -2.259 1.858 1.00 0.52 H new ATOM 0 HB2 TRP A 46 3.085 -3.265 3.972 1.00 0.51 H new ATOM 0 HB3 TRP A 46 1.987 -4.612 3.740 1.00 0.51 H new ATOM 0 HD1 TRP A 46 4.837 -2.888 1.744 1.00 0.66 H new ATOM 0 HE1 TRP A 46 6.157 -4.670 0.429 1.00 0.69 H new ATOM 0 HE3 TRP A 46 2.018 -7.012 2.882 1.00 0.49 H new ATOM 0 HZ2 TRP A 46 6.083 -7.512 0.056 1.00 0.61 H new ATOM 0 HZ3 TRP A 46 2.632 -9.230 1.977 1.00 0.58 H new ATOM 0 HH2 TRP A 46 4.679 -9.504 0.595 1.00 0.61 H new ATOM 686 N CYS A 47 1.058 -3.518 0.118 1.00 0.72 N ATOM 687 CA CYS A 47 0.711 -4.461 -0.941 1.00 0.67 C ATOM 688 C CYS A 47 1.904 -5.353 -1.272 1.00 0.52 C ATOM 689 O CYS A 47 3.070 -5.012 -1.089 1.00 0.51 O ATOM 690 CB CYS A 47 0.165 -3.761 -2.187 1.00 0.67 C ATOM 691 SG CYS A 47 1.516 -3.166 -3.210 1.00 0.53 S ATOM 0 H CYS A 47 1.543 -2.687 -0.220 1.00 0.72 H new ATOM 0 HA CYS A 47 -0.096 -5.093 -0.569 1.00 0.67 H new ATOM 0 HB2 CYS A 47 -0.456 -4.452 -2.758 1.00 0.67 H new ATOM 0 HB3 CYS A 47 -0.473 -2.927 -1.894 1.00 0.67 H new ATOM 0 HG CYS A 47 1.045 -2.398 -4.147 1.00 0.53 H new ATOM 696 N ARG A 48 1.592 -6.525 -1.808 1.00 0.58 N ATOM 697 CA ARG A 48 2.552 -7.598 -2.051 1.00 0.87 C ATOM 698 C ARG A 48 3.453 -7.350 -3.274 1.00 0.94 C ATOM 699 O ARG A 48 4.344 -8.157 -3.560 1.00 1.37 O ATOM 700 CB ARG A 48 1.724 -8.878 -2.168 1.00 1.19 C ATOM 701 CG ARG A 48 2.501 -10.116 -1.762 1.00 1.04 C ATOM 702 CD ARG A 48 1.789 -11.316 -2.376 1.00 1.88 C ATOM 703 NE ARG A 48 2.542 -12.546 -2.112 1.00 2.35 N ATOM 704 CZ ARG A 48 2.265 -13.776 -2.489 1.00 3.36 C ATOM 705 NH1 ARG A 48 1.205 -14.106 -3.171 1.00 4.43 N ATOM 706 NH2 ARG A 48 3.093 -14.712 -2.139 1.00 3.90 N ATOM 0 H ARG A 48 0.642 -6.764 -2.093 1.00 0.58 H new ATOM 0 HA ARG A 48 3.266 -7.666 -1.231 1.00 0.87 H new ATOM 0 HB2 ARG A 48 0.836 -8.790 -1.542 1.00 1.19 H new ATOM 0 HB3 ARG A 48 1.380 -8.991 -3.196 1.00 1.19 H new ATOM 0 HG2 ARG A 48 3.530 -10.057 -2.115 1.00 1.04 H new ATOM 0 HG3 ARG A 48 2.541 -10.206 -0.676 1.00 1.04 H new ATOM 0 HD2 ARG A 48 0.784 -11.401 -1.963 1.00 1.88 H new ATOM 0 HD3 ARG A 48 1.681 -11.172 -3.451 1.00 1.88 H new ATOM 0 HE ARG A 48 3.394 -12.433 -1.563 1.00 2.35 H new ATOM 0 HH11 ARG A 48 0.531 -13.391 -3.444 1.00 4.43 H new ATOM 0 HH12 ARG A 48 1.049 -15.080 -3.432 1.00 4.43 H new ATOM 0 HH21 ARG A 48 3.922 -14.481 -1.592 1.00 3.90 H new ATOM 0 HH22 ARG A 48 2.915 -15.679 -2.411 1.00 3.90 H new ATOM 720 N LEU A 49 3.207 -6.262 -4.007 1.00 0.79 N ATOM 721 CA LEU A 49 3.916 -5.887 -5.232 1.00 1.15 C ATOM 722 C LEU A 49 5.239 -5.161 -4.930 1.00 1.73 C ATOM 723 O LEU A 49 6.214 -5.328 -5.663 1.00 2.67 O ATOM 724 CB LEU A 49 2.959 -5.024 -6.088 1.00 1.11 C ATOM 725 CG LEU A 49 3.037 -5.179 -7.622 1.00 1.42 C ATOM 726 CD1 LEU A 49 4.427 -4.949 -8.212 1.00 2.75 C ATOM 727 CD2 LEU A 49 2.551 -6.556 -8.074 1.00 2.24 C ATOM 0 H LEU A 49 2.480 -5.592 -3.754 1.00 0.79 H new ATOM 0 HA LEU A 49 4.197 -6.782 -5.787 1.00 1.15 H new ATOM 0 HB2 LEU A 49 1.938 -5.248 -5.779 1.00 1.11 H new ATOM 0 HB3 LEU A 49 3.143 -3.977 -5.846 1.00 1.11 H new ATOM 0 HG LEU A 49 2.382 -4.393 -7.999 1.00 1.42 H new ATOM 0 HD11 LEU A 49 4.389 -5.078 -9.294 1.00 2.75 H new ATOM 0 HD12 LEU A 49 4.758 -3.937 -7.979 1.00 2.75 H new ATOM 0 HD13 LEU A 49 5.127 -5.667 -7.785 1.00 2.75 H new ATOM 0 HD21 LEU A 49 2.621 -6.628 -9.159 1.00 2.24 H new ATOM 0 HD22 LEU A 49 3.171 -7.328 -7.619 1.00 2.24 H new ATOM 0 HD23 LEU A 49 1.514 -6.695 -7.767 1.00 2.24 H new ATOM 739 N TYR A 50 5.286 -4.380 -3.847 1.00 1.27 N ATOM 740 CA TYR A 50 6.381 -3.448 -3.558 1.00 1.45 C ATOM 741 C TYR A 50 6.978 -3.606 -2.148 1.00 2.71 C ATOM 742 O TYR A 50 6.843 -4.651 -1.504 1.00 3.93 O ATOM 743 CB TYR A 50 5.924 -2.024 -3.937 1.00 2.13 C ATOM 744 CG TYR A 50 6.476 -1.598 -5.285 1.00 4.18 C ATOM 745 CD1 TYR A 50 7.809 -1.152 -5.381 1.00 5.95 C ATOM 746 CD2 TYR A 50 5.669 -1.650 -6.438 1.00 5.01 C ATOM 747 CE1 TYR A 50 8.329 -0.745 -6.624 1.00 8.00 C ATOM 748 CE2 TYR A 50 6.187 -1.245 -7.685 1.00 7.02 C ATOM 749 CZ TYR A 50 7.519 -0.789 -7.778 1.00 8.39 C ATOM 750 OH TYR A 50 8.042 -0.403 -8.970 1.00 10.44 O ATOM 0 H TYR A 50 4.555 -4.377 -3.136 1.00 1.27 H new ATOM 0 HA TYR A 50 7.242 -3.691 -4.180 1.00 1.45 H new ATOM 0 HB2 TYR A 50 4.835 -1.986 -3.961 1.00 2.13 H new ATOM 0 HB3 TYR A 50 6.251 -1.321 -3.171 1.00 2.13 H new ATOM 0 HD1 TYR A 50 8.433 -1.122 -4.500 1.00 5.95 H new ATOM 0 HD2 TYR A 50 4.650 -2.001 -6.367 1.00 5.01 H new ATOM 0 HE1 TYR A 50 9.350 -0.399 -6.694 1.00 8.00 H new ATOM 0 HE2 TYR A 50 5.566 -1.284 -8.567 1.00 7.02 H new ATOM 0 HH TYR A 50 7.361 -0.491 -9.670 1.00 10.44 H new