USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=14 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 -161:sc= 1.19 USER MOD Set 1.2: A 44 ASN : amide:sc= 0.756 K(o=1.9,f=-4.8!) USER MOD Set 2.1: A 33 SER OG : rot 180:sc= 1.09 USER MOD Set 2.2: A 39 SER OG : rot 130:sc= 1.22 USER MOD Single : A 6 SER OG : rot 180:sc= 0.414 USER MOD Single : A 7 HIS : no HD1:sc= -1.05 X(o=-1,f=-0.72) 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= 0.304 X(o=0.3,f=-0.025) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 1.37 K(o=1.4,f=-1.2) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.922 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -0.772! USER MOD Single : A 27 GLN : amide:sc= 0.98 K(o=0.98,f=-0.0062) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 33:sc= 0.824 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.003 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N ALA A 5 -4.441 -0.648 -10.176 1.00 1.23 N ATOM 78 CA ALA A 5 -4.728 -2.019 -9.773 1.00 1.00 C ATOM 79 C ALA A 5 -5.379 -2.027 -8.385 1.00 0.83 C ATOM 80 O ALA A 5 -5.082 -1.168 -7.547 1.00 0.84 O ATOM 81 CB ALA A 5 -3.437 -2.843 -9.801 1.00 0.95 C ATOM 0 HA ALA A 5 -5.431 -2.473 -10.471 1.00 1.00 H new ATOM 0 HB1 ALA A 5 -3.653 -3.868 -9.499 1.00 0.95 H new ATOM 0 HB2 ALA A 5 -3.026 -2.841 -10.810 1.00 0.95 H new ATOM 0 HB3 ALA A 5 -2.712 -2.407 -9.113 1.00 0.95 H new ATOM 87 N SER A 6 -6.260 -2.991 -8.119 1.00 0.77 N ATOM 88 CA SER A 6 -6.814 -3.108 -6.770 1.00 0.74 C ATOM 89 C SER A 6 -5.732 -3.528 -5.771 1.00 0.55 C ATOM 90 O SER A 6 -4.768 -4.226 -6.091 1.00 0.40 O ATOM 91 CB SER A 6 -8.033 -4.031 -6.712 1.00 0.86 C ATOM 92 OG SER A 6 -7.638 -5.378 -6.837 1.00 0.84 O ATOM 0 H SER A 6 -6.596 -3.680 -8.792 1.00 0.77 H new ATOM 0 HA SER A 6 -7.172 -2.119 -6.483 1.00 0.74 H new ATOM 0 HB2 SER A 6 -8.561 -3.887 -5.770 1.00 0.86 H new ATOM 0 HB3 SER A 6 -8.729 -3.774 -7.510 1.00 0.86 H new ATOM 0 HG SER A 6 -8.428 -5.956 -6.796 1.00 0.84 H new ATOM 98 N HIS A 7 -5.925 -3.117 -4.524 1.00 0.67 N ATOM 99 CA HIS A 7 -5.141 -3.553 -3.364 1.00 0.65 C ATOM 100 C HIS A 7 -5.132 -5.091 -3.231 1.00 0.61 C ATOM 101 O HIS A 7 -4.103 -5.688 -2.924 1.00 0.69 O ATOM 102 CB HIS A 7 -5.721 -2.830 -2.134 1.00 0.95 C ATOM 103 CG HIS A 7 -7.216 -2.622 -2.174 1.00 1.20 C ATOM 104 ND1 HIS A 7 -8.177 -3.628 -2.071 1.00 1.55 N ATOM 105 CD2 HIS A 7 -7.830 -1.464 -2.559 1.00 1.38 C ATOM 106 CE1 HIS A 7 -9.352 -3.046 -2.354 1.00 1.86 C ATOM 107 NE2 HIS A 7 -9.172 -1.749 -2.653 1.00 1.75 N ATOM 0 H HIS A 7 -6.655 -2.448 -4.279 1.00 0.67 H new ATOM 0 HA HIS A 7 -4.090 -3.287 -3.473 1.00 0.65 H new ATOM 0 HB2 HIS A 7 -5.471 -3.403 -1.241 1.00 0.95 H new ATOM 0 HB3 HIS A 7 -5.235 -1.859 -2.037 1.00 0.95 H new ATOM 0 HD2 HIS A 7 -7.355 -0.513 -2.751 1.00 1.38 H new ATOM 0 HE1 HIS A 7 -10.308 -3.549 -2.343 1.00 1.86 H new ATOM 0 HE2 HIS A 7 -9.906 -1.088 -2.907 1.00 1.75 H new ATOM 115 N LYS A 8 -6.242 -5.746 -3.579 1.00 0.72 N ATOM 116 CA LYS A 8 -6.387 -7.212 -3.688 1.00 0.80 C ATOM 117 C LYS A 8 -5.445 -7.838 -4.718 1.00 0.66 C ATOM 118 O LYS A 8 -4.696 -8.754 -4.380 1.00 0.73 O ATOM 119 CB LYS A 8 -7.825 -7.583 -4.080 1.00 0.98 C ATOM 120 CG LYS A 8 -8.940 -7.025 -3.198 1.00 2.03 C ATOM 121 CD LYS A 8 -8.801 -7.438 -1.723 1.00 2.72 C ATOM 122 CE LYS A 8 -10.135 -7.266 -0.981 1.00 4.18 C ATOM 123 NZ LYS A 8 -10.064 -7.750 0.418 1.00 5.12 N ATOM 0 H LYS A 8 -7.106 -5.253 -3.804 1.00 0.72 H new ATOM 0 HA LYS A 8 -6.131 -7.605 -2.704 1.00 0.80 H new ATOM 0 HB2 LYS A 8 -7.998 -7.245 -5.102 1.00 0.98 H new ATOM 0 HB3 LYS A 8 -7.907 -8.670 -4.086 1.00 0.98 H new ATOM 0 HG2 LYS A 8 -8.941 -5.937 -3.267 1.00 2.03 H new ATOM 0 HG3 LYS A 8 -9.902 -7.369 -3.577 1.00 2.03 H new ATOM 0 HD2 LYS A 8 -8.476 -8.477 -1.660 1.00 2.72 H new ATOM 0 HD3 LYS A 8 -8.032 -6.834 -1.242 1.00 2.72 H new ATOM 0 HE2 LYS A 8 -10.418 -6.213 -0.986 1.00 4.18 H new ATOM 0 HE3 LYS A 8 -10.917 -7.809 -1.512 1.00 4.18 H new ATOM 0 HZ1 LYS A 8 -10.986 -7.614 0.880 1.00 5.12 H new ATOM 0 HZ2 LYS A 8 -9.820 -8.761 0.424 1.00 5.12 H new ATOM 0 HZ3 LYS A 8 -9.337 -7.215 0.934 1.00 5.12 H new ATOM 137 N ASP A 9 -5.481 -7.338 -5.954 1.00 0.56 N ATOM 138 CA ASP A 9 -4.596 -7.734 -7.074 1.00 0.54 C ATOM 139 C ASP A 9 -3.107 -7.539 -6.714 1.00 0.54 C ATOM 140 O ASP A 9 -2.263 -8.411 -6.942 1.00 0.70 O ATOM 141 CB ASP A 9 -4.975 -6.895 -8.310 1.00 0.61 C ATOM 142 CG ASP A 9 -4.535 -7.434 -9.679 1.00 1.22 C ATOM 143 OD1 ASP A 9 -3.638 -8.303 -9.799 1.00 2.13 O ATOM 144 OD2 ASP A 9 -5.092 -6.965 -10.701 1.00 2.10 O ATOM 0 H ASP A 9 -6.150 -6.617 -6.223 1.00 0.56 H new ATOM 0 HA ASP A 9 -4.733 -8.794 -7.286 1.00 0.54 H new ATOM 0 HB2 ASP A 9 -6.059 -6.781 -8.323 1.00 0.61 H new ATOM 0 HB3 ASP A 9 -4.551 -5.898 -8.186 1.00 0.61 H new ATOM 149 N ALA A 10 -2.803 -6.423 -6.047 1.00 0.43 N ATOM 150 CA ALA A 10 -1.488 -6.107 -5.485 1.00 0.48 C ATOM 151 C ALA A 10 -1.104 -6.935 -4.237 1.00 0.55 C ATOM 152 O ALA A 10 0.004 -6.792 -3.720 1.00 0.65 O ATOM 153 CB ALA A 10 -1.468 -4.604 -5.195 1.00 0.43 C ATOM 0 H ALA A 10 -3.490 -5.689 -5.878 1.00 0.43 H new ATOM 0 HA ALA A 10 -0.728 -6.382 -6.217 1.00 0.48 H new ATOM 0 HB1 ALA A 10 -0.501 -4.328 -4.774 1.00 0.43 H new ATOM 0 HB2 ALA A 10 -1.631 -4.053 -6.121 1.00 0.43 H new ATOM 0 HB3 ALA A 10 -2.257 -4.360 -4.484 1.00 0.43 H new ATOM 159 N GLY A 11 -1.988 -7.806 -3.743 1.00 0.65 N ATOM 160 CA GLY A 11 -1.713 -8.733 -2.644 1.00 0.87 C ATOM 161 C GLY A 11 -1.685 -8.108 -1.252 1.00 0.80 C ATOM 162 O GLY A 11 -0.931 -8.578 -0.399 1.00 0.89 O ATOM 0 H GLY A 11 -2.938 -7.887 -4.106 1.00 0.65 H new ATOM 0 HA2 GLY A 11 -2.469 -9.518 -2.656 1.00 0.87 H new ATOM 0 HA3 GLY A 11 -0.752 -9.213 -2.828 1.00 0.87 H new ATOM 166 N TYR A 12 -2.461 -7.046 -1.018 1.00 0.73 N ATOM 167 CA TYR A 12 -2.427 -6.295 0.237 1.00 0.79 C ATOM 168 C TYR A 12 -3.024 -7.012 1.448 1.00 0.92 C ATOM 169 O TYR A 12 -3.834 -7.939 1.329 1.00 1.09 O ATOM 170 CB TYR A 12 -2.981 -4.867 0.080 1.00 0.80 C ATOM 171 CG TYR A 12 -4.350 -4.613 0.696 1.00 1.17 C ATOM 172 CD1 TYR A 12 -5.475 -5.372 0.311 1.00 2.52 C ATOM 173 CD2 TYR A 12 -4.499 -3.588 1.650 1.00 1.96 C ATOM 174 CE1 TYR A 12 -6.742 -5.075 0.850 1.00 2.93 C ATOM 175 CE2 TYR A 12 -5.760 -3.295 2.196 1.00 2.28 C ATOM 176 CZ TYR A 12 -6.887 -4.031 1.785 1.00 2.23 C ATOM 177 OH TYR A 12 -8.113 -3.718 2.284 1.00 2.78 O ATOM 0 H TYR A 12 -3.131 -6.683 -1.696 1.00 0.73 H new ATOM 0 HA TYR A 12 -1.364 -6.220 0.467 1.00 0.79 H new ATOM 0 HB2 TYR A 12 -2.269 -4.171 0.524 1.00 0.80 H new ATOM 0 HB3 TYR A 12 -3.034 -4.633 -0.983 1.00 0.80 H new ATOM 0 HD1 TYR A 12 -5.365 -6.180 -0.397 1.00 2.52 H new ATOM 0 HD2 TYR A 12 -3.635 -3.021 1.965 1.00 1.96 H new ATOM 0 HE1 TYR A 12 -7.605 -5.649 0.546 1.00 2.93 H new ATOM 0 HE2 TYR A 12 -5.864 -2.508 2.928 1.00 2.28 H new ATOM 0 HH TYR A 12 -8.029 -2.974 2.917 1.00 2.78 H new ATOM 187 N GLN A 13 -2.616 -6.537 2.620 1.00 0.89 N ATOM 188 CA GLN A 13 -3.109 -6.934 3.934 1.00 0.92 C ATOM 189 C GLN A 13 -3.409 -5.708 4.798 1.00 0.92 C ATOM 190 O GLN A 13 -2.920 -4.607 4.557 1.00 0.96 O ATOM 191 CB GLN A 13 -2.106 -7.873 4.628 1.00 0.89 C ATOM 192 CG GLN A 13 -0.631 -7.492 4.429 1.00 0.85 C ATOM 193 CD GLN A 13 0.307 -8.393 5.194 1.00 0.84 C ATOM 194 OE1 GLN A 13 0.209 -9.615 5.171 1.00 0.95 O ATOM 195 NE2 GLN A 13 1.245 -7.791 5.878 1.00 0.79 N ATOM 0 H GLN A 13 -1.890 -5.823 2.682 1.00 0.89 H new ATOM 0 HA GLN A 13 -4.043 -7.480 3.799 1.00 0.92 H new ATOM 0 HB2 GLN A 13 -2.323 -7.889 5.696 1.00 0.89 H new ATOM 0 HB3 GLN A 13 -2.259 -8.886 4.256 1.00 0.89 H new ATOM 0 HG2 GLN A 13 -0.388 -7.537 3.367 1.00 0.85 H new ATOM 0 HG3 GLN A 13 -0.479 -6.461 4.747 1.00 0.85 H new ATOM 0 HE21 GLN A 13 1.302 -6.773 5.879 1.00 0.79 H new ATOM 0 HE22 GLN A 13 1.920 -8.340 6.411 1.00 0.79 H new ATOM 204 N GLU A 14 -4.186 -5.919 5.857 1.00 0.96 N ATOM 205 CA GLU A 14 -4.590 -4.869 6.797 1.00 1.01 C ATOM 206 C GLU A 14 -3.448 -4.231 7.604 1.00 0.86 C ATOM 207 O GLU A 14 -3.700 -3.265 8.332 1.00 0.89 O ATOM 208 CB GLU A 14 -5.646 -5.441 7.753 1.00 1.27 C ATOM 209 CG GLU A 14 -5.090 -6.506 8.717 1.00 1.40 C ATOM 210 CD GLU A 14 -6.202 -7.236 9.484 1.00 1.80 C ATOM 211 OE1 GLU A 14 -6.058 -8.453 9.764 1.00 3.09 O ATOM 212 OE2 GLU A 14 -7.230 -6.607 9.844 1.00 1.75 O ATOM 0 H GLU A 14 -4.560 -6.838 6.093 1.00 0.96 H new ATOM 0 HA GLU A 14 -4.988 -4.058 6.187 1.00 1.01 H new ATOM 0 HB2 GLU A 14 -6.078 -4.626 8.334 1.00 1.27 H new ATOM 0 HB3 GLU A 14 -6.455 -5.879 7.168 1.00 1.27 H new ATOM 0 HG2 GLU A 14 -4.504 -7.232 8.154 1.00 1.40 H new ATOM 0 HG3 GLU A 14 -4.413 -6.032 9.427 1.00 1.40 H new ATOM 219 N SER A 15 -2.226 -4.761 7.527 1.00 0.73 N ATOM 220 CA SER A 15 -1.103 -4.319 8.365 1.00 0.57 C ATOM 221 C SER A 15 0.279 -4.460 7.701 1.00 0.57 C ATOM 222 O SER A 15 0.431 -5.195 6.724 1.00 0.78 O ATOM 223 CB SER A 15 -1.138 -5.063 9.711 1.00 0.60 C ATOM 224 OG SER A 15 -1.407 -6.448 9.568 1.00 0.89 O ATOM 0 H SER A 15 -1.984 -5.512 6.880 1.00 0.73 H new ATOM 0 HA SER A 15 -1.238 -3.249 8.520 1.00 0.57 H new ATOM 0 HB2 SER A 15 -0.181 -4.934 10.217 1.00 0.60 H new ATOM 0 HB3 SER A 15 -1.899 -4.614 10.349 1.00 0.60 H new ATOM 0 HG SER A 15 -1.416 -6.872 10.451 1.00 0.89 H new ATOM 230 N PRO A 16 1.318 -3.791 8.242 1.00 0.42 N ATOM 231 CA PRO A 16 2.697 -3.926 7.772 1.00 0.36 C ATOM 232 C PRO A 16 3.213 -5.373 7.823 1.00 0.38 C ATOM 233 O PRO A 16 2.893 -6.119 8.749 1.00 0.50 O ATOM 234 CB PRO A 16 3.541 -3.030 8.683 1.00 0.30 C ATOM 235 CG PRO A 16 2.549 -2.049 9.300 1.00 0.36 C ATOM 236 CD PRO A 16 1.232 -2.813 9.316 1.00 0.38 C ATOM 0 HA PRO A 16 2.758 -3.634 6.724 1.00 0.36 H new ATOM 0 HB2 PRO A 16 4.048 -3.614 9.451 1.00 0.30 H new ATOM 0 HB3 PRO A 16 4.313 -2.508 8.118 1.00 0.30 H new ATOM 0 HG2 PRO A 16 2.852 -1.755 10.305 1.00 0.36 H new ATOM 0 HG3 PRO A 16 2.473 -1.135 8.710 1.00 0.36 H new ATOM 0 HD2 PRO A 16 1.078 -3.303 10.277 1.00 0.38 H new ATOM 0 HD3 PRO A 16 0.389 -2.139 9.163 1.00 0.38 H new ATOM 244 N ASN A 17 4.061 -5.749 6.868 1.00 0.39 N ATOM 245 CA ASN A 17 4.790 -7.017 6.848 1.00 0.45 C ATOM 246 C ASN A 17 6.219 -6.776 7.355 1.00 0.42 C ATOM 247 O ASN A 17 7.096 -6.371 6.587 1.00 0.44 O ATOM 248 CB ASN A 17 4.735 -7.577 5.416 1.00 0.58 C ATOM 249 CG ASN A 17 5.638 -8.774 5.160 1.00 0.71 C ATOM 250 OD1 ASN A 17 6.150 -9.439 6.056 1.00 0.80 O ATOM 251 ND2 ASN A 17 5.839 -9.102 3.909 1.00 0.85 N ATOM 0 H ASN A 17 4.267 -5.161 6.060 1.00 0.39 H new ATOM 0 HA ASN A 17 4.343 -7.760 7.509 1.00 0.45 H new ATOM 0 HB2 ASN A 17 3.707 -7.862 5.192 1.00 0.58 H new ATOM 0 HB3 ASN A 17 5.004 -6.782 4.720 1.00 0.58 H new ATOM 0 HD21 ASN A 17 6.420 -9.909 3.680 1.00 0.85 H new ATOM 0 HD22 ASN A 17 5.415 -8.551 3.163 1.00 0.85 H new ATOM 258 N GLY A 18 6.447 -6.992 8.654 1.00 0.55 N ATOM 259 CA GLY A 18 7.750 -6.778 9.291 1.00 0.65 C ATOM 260 C GLY A 18 8.242 -5.341 9.094 1.00 0.59 C ATOM 261 O GLY A 18 7.642 -4.400 9.623 1.00 0.72 O ATOM 0 H GLY A 18 5.728 -7.322 9.297 1.00 0.55 H new ATOM 0 HA2 GLY A 18 7.675 -6.995 10.357 1.00 0.65 H new ATOM 0 HA3 GLY A 18 8.479 -7.473 8.874 1.00 0.65 H new ATOM 265 N ALA A 19 9.296 -5.179 8.291 1.00 0.60 N ATOM 266 CA ALA A 19 9.902 -3.894 7.944 1.00 0.70 C ATOM 267 C ALA A 19 9.089 -3.039 6.943 1.00 0.63 C ATOM 268 O ALA A 19 9.342 -1.837 6.834 1.00 0.87 O ATOM 269 CB ALA A 19 11.294 -4.200 7.373 1.00 0.95 C ATOM 0 H ALA A 19 9.767 -5.968 7.849 1.00 0.60 H new ATOM 0 HA ALA A 19 9.940 -3.286 8.848 1.00 0.70 H new ATOM 0 HB1 ALA A 19 11.788 -3.268 7.098 1.00 0.95 H new ATOM 0 HB2 ALA A 19 11.890 -4.718 8.124 1.00 0.95 H new ATOM 0 HB3 ALA A 19 11.194 -4.832 6.490 1.00 0.95 H new ATOM 275 N LYS A 20 8.147 -3.626 6.185 1.00 0.44 N ATOM 276 CA LYS A 20 7.492 -2.963 5.043 1.00 0.46 C ATOM 277 C LYS A 20 6.040 -2.584 5.329 1.00 0.38 C ATOM 278 O LYS A 20 5.248 -3.404 5.789 1.00 0.33 O ATOM 279 CB LYS A 20 7.568 -3.815 3.762 1.00 0.53 C ATOM 280 CG LYS A 20 8.985 -4.255 3.361 1.00 0.65 C ATOM 281 CD LYS A 20 9.307 -5.671 3.855 1.00 0.68 C ATOM 282 CE LYS A 20 10.750 -6.036 3.506 1.00 0.88 C ATOM 283 NZ LYS A 20 11.060 -7.410 3.946 1.00 1.56 N ATOM 0 H LYS A 20 7.817 -4.577 6.347 1.00 0.44 H new ATOM 0 HA LYS A 20 8.050 -2.040 4.884 1.00 0.46 H new ATOM 0 HB2 LYS A 20 6.952 -4.704 3.897 1.00 0.53 H new ATOM 0 HB3 LYS A 20 7.133 -3.248 2.939 1.00 0.53 H new ATOM 0 HG2 LYS A 20 9.083 -4.218 2.276 1.00 0.65 H new ATOM 0 HG3 LYS A 20 9.712 -3.554 3.771 1.00 0.65 H new ATOM 0 HD2 LYS A 20 9.160 -5.730 4.933 1.00 0.68 H new ATOM 0 HD3 LYS A 20 8.623 -6.387 3.400 1.00 0.68 H new ATOM 0 HE2 LYS A 20 10.902 -5.950 2.430 1.00 0.88 H new ATOM 0 HE3 LYS A 20 11.434 -5.333 3.982 1.00 0.88 H new ATOM 0 HZ1 LYS A 20 12.044 -7.639 3.700 1.00 1.56 H new ATOM 0 HZ2 LYS A 20 10.935 -7.481 4.976 1.00 1.56 H new ATOM 0 HZ3 LYS A 20 10.420 -8.079 3.472 1.00 1.56 H new ATOM 297 N ARG A 21 5.676 -1.353 4.969 1.00 0.43 N ATOM 298 CA ARG A 21 4.294 -0.836 4.928 1.00 0.42 C ATOM 299 C ARG A 21 4.077 0.040 3.689 1.00 0.49 C ATOM 300 O ARG A 21 5.012 0.221 2.901 1.00 0.76 O ATOM 301 CB ARG A 21 3.958 -0.152 6.276 1.00 0.51 C ATOM 302 CG ARG A 21 4.040 1.384 6.367 1.00 0.49 C ATOM 303 CD ARG A 21 4.001 1.829 7.834 1.00 0.55 C ATOM 304 NE ARG A 21 3.476 3.199 7.979 1.00 0.65 N ATOM 305 CZ ARG A 21 3.924 4.147 8.783 1.00 1.12 C ATOM 306 NH1 ARG A 21 5.057 4.063 9.421 1.00 1.52 N ATOM 307 NH2 ARG A 21 3.231 5.228 8.979 1.00 1.44 N ATOM 0 H ARG A 21 6.361 -0.653 4.684 1.00 0.43 H new ATOM 0 HA ARG A 21 3.582 -1.654 4.817 1.00 0.42 H new ATOM 0 HB2 ARG A 21 2.945 -0.446 6.552 1.00 0.51 H new ATOM 0 HB3 ARG A 21 4.627 -0.564 7.032 1.00 0.51 H new ATOM 0 HG2 ARG A 21 4.959 1.735 5.897 1.00 0.49 H new ATOM 0 HG3 ARG A 21 3.211 1.833 5.821 1.00 0.49 H new ATOM 0 HD2 ARG A 21 3.380 1.140 8.406 1.00 0.55 H new ATOM 0 HD3 ARG A 21 5.005 1.778 8.256 1.00 0.55 H new ATOM 0 HE ARG A 21 2.677 3.442 7.393 1.00 0.65 H new ATOM 0 HH11 ARG A 21 5.644 3.236 9.311 1.00 1.52 H new ATOM 0 HH12 ARG A 21 5.357 4.824 10.030 1.00 1.52 H new ATOM 0 HH21 ARG A 21 2.333 5.350 8.511 1.00 1.44 H new ATOM 0 HH22 ARG A 21 3.585 5.955 9.601 1.00 1.44 H new ATOM 321 N CYS A 22 2.881 0.608 3.557 1.00 0.38 N ATOM 322 CA CYS A 22 2.644 1.831 2.795 1.00 0.47 C ATOM 323 C CYS A 22 3.394 3.029 3.425 1.00 0.82 C ATOM 324 O CYS A 22 4.616 2.987 3.508 1.00 1.56 O ATOM 325 CB CYS A 22 1.129 1.996 2.635 1.00 0.40 C ATOM 326 SG CYS A 22 0.429 0.492 1.961 1.00 0.29 S ATOM 0 H CYS A 22 2.037 0.226 3.983 1.00 0.38 H new ATOM 0 HA CYS A 22 3.061 1.777 1.789 1.00 0.47 H new ATOM 0 HB2 CYS A 22 0.674 2.221 3.599 1.00 0.40 H new ATOM 0 HB3 CYS A 22 0.912 2.837 1.976 1.00 0.40 H new ATOM 0 HG CYS A 22 -0.856 0.633 1.828 1.00 0.29 H new ATOM 331 N GLY A 23 2.712 4.066 3.917 1.00 0.97 N ATOM 332 CA GLY A 23 3.279 5.185 4.704 1.00 1.26 C ATOM 333 C GLY A 23 4.161 6.156 3.911 1.00 1.94 C ATOM 334 O GLY A 23 3.841 7.335 3.769 1.00 2.71 O ATOM 0 H GLY A 23 1.706 4.161 3.777 1.00 0.97 H new ATOM 0 HA2 GLY A 23 2.459 5.746 5.151 1.00 1.26 H new ATOM 0 HA3 GLY A 23 3.867 4.771 5.524 1.00 1.26 H new ATOM 338 N THR A 24 5.247 5.635 3.349 1.00 2.06 N ATOM 339 CA THR A 24 6.021 6.224 2.246 1.00 3.04 C ATOM 340 C THR A 24 6.418 5.154 1.210 1.00 2.73 C ATOM 341 O THR A 24 6.419 5.441 0.009 1.00 3.76 O ATOM 342 CB THR A 24 7.204 7.043 2.776 1.00 4.06 C ATOM 343 OG1 THR A 24 7.816 7.744 1.718 1.00 5.78 O ATOM 344 CG2 THR A 24 8.241 6.179 3.473 1.00 3.49 C ATOM 0 H THR A 24 5.636 4.746 3.662 1.00 2.06 H new ATOM 0 HA THR A 24 5.387 6.931 1.712 1.00 3.04 H new ATOM 0 HB THR A 24 6.805 7.741 3.512 1.00 4.06 H new ATOM 0 HG1 THR A 24 8.570 8.266 2.064 1.00 5.78 H new ATOM 0 HG21 THR A 24 9.058 6.807 3.830 1.00 3.49 H new ATOM 0 HG22 THR A 24 7.780 5.668 4.318 1.00 3.49 H new ATOM 0 HG23 THR A 24 8.630 5.441 2.772 1.00 3.49 H new ATOM 352 N CYS A 25 6.622 3.892 1.633 1.00 1.61 N ATOM 353 CA CYS A 25 6.934 2.738 0.778 1.00 1.26 C ATOM 354 C CYS A 25 8.137 3.060 -0.133 1.00 1.04 C ATOM 355 O CYS A 25 9.086 3.725 0.287 1.00 2.13 O ATOM 356 CB CYS A 25 5.614 2.278 0.117 1.00 1.21 C ATOM 357 SG CYS A 25 5.637 1.030 -1.197 1.00 0.61 S ATOM 0 H CYS A 25 6.571 3.642 2.621 1.00 1.61 H new ATOM 0 HA CYS A 25 7.293 1.866 1.324 1.00 1.26 H new ATOM 0 HB2 CYS A 25 4.970 1.899 0.911 1.00 1.21 H new ATOM 0 HB3 CYS A 25 5.130 3.166 -0.289 1.00 1.21 H new ATOM 0 HG CYS A 25 4.422 0.800 -1.598 1.00 0.61 H new ATOM 362 N ARG A 26 8.099 2.608 -1.382 1.00 1.10 N ATOM 363 CA ARG A 26 8.616 3.397 -2.519 1.00 1.44 C ATOM 364 C ARG A 26 7.472 4.021 -3.329 1.00 1.10 C ATOM 365 O ARG A 26 7.732 4.765 -4.272 1.00 1.50 O ATOM 366 CB ARG A 26 9.543 2.524 -3.391 1.00 2.04 C ATOM 367 CG ARG A 26 11.023 2.602 -2.984 1.00 2.60 C ATOM 368 CD ARG A 26 11.692 3.889 -3.502 1.00 3.20 C ATOM 369 NE ARG A 26 13.115 3.975 -3.124 1.00 3.98 N ATOM 370 CZ ARG A 26 13.586 4.336 -1.946 1.00 4.69 C ATOM 371 NH1 ARG A 26 12.837 4.760 -0.970 1.00 5.13 N ATOM 372 NH2 ARG A 26 14.857 4.270 -1.700 1.00 5.68 N ATOM 0 H ARG A 26 7.717 1.699 -1.644 1.00 1.10 H new ATOM 0 HA ARG A 26 9.208 4.226 -2.132 1.00 1.44 H new ATOM 0 HB2 ARG A 26 9.213 1.487 -3.332 1.00 2.04 H new ATOM 0 HB3 ARG A 26 9.444 2.831 -4.432 1.00 2.04 H new ATOM 0 HG2 ARG A 26 11.104 2.562 -1.898 1.00 2.60 H new ATOM 0 HG3 ARG A 26 11.554 1.734 -3.375 1.00 2.60 H new ATOM 0 HD2 ARG A 26 11.604 3.929 -4.588 1.00 3.20 H new ATOM 0 HD3 ARG A 26 11.161 4.755 -3.107 1.00 3.20 H new ATOM 0 HE ARG A 26 13.799 3.733 -3.841 1.00 3.98 H new ATOM 0 HH11 ARG A 26 11.827 4.827 -1.094 1.00 5.13 H new ATOM 0 HH12 ARG A 26 13.260 5.025 -0.081 1.00 5.13 H new ATOM 0 HH21 ARG A 26 15.499 3.937 -2.419 1.00 5.68 H new ATOM 0 HH22 ARG A 26 15.215 4.551 -0.787 1.00 5.68 H new ATOM 386 N GLN A 27 6.218 3.687 -3.010 1.00 0.65 N ATOM 387 CA GLN A 27 5.053 3.932 -3.867 1.00 0.90 C ATOM 388 C GLN A 27 3.844 4.550 -3.142 1.00 0.97 C ATOM 389 O GLN A 27 2.836 4.791 -3.798 1.00 1.92 O ATOM 390 CB GLN A 27 4.669 2.608 -4.557 1.00 1.39 C ATOM 391 CG GLN A 27 5.740 2.023 -5.498 1.00 1.93 C ATOM 392 CD GLN A 27 5.927 2.810 -6.794 1.00 2.05 C ATOM 393 OE1 GLN A 27 5.419 2.446 -7.846 1.00 2.80 O ATOM 394 NE2 GLN A 27 6.663 3.897 -6.778 1.00 2.99 N ATOM 0 H GLN A 27 5.979 3.229 -2.130 1.00 0.65 H new ATOM 0 HA GLN A 27 5.343 4.685 -4.600 1.00 0.90 H new ATOM 0 HB2 GLN A 27 4.441 1.869 -3.789 1.00 1.39 H new ATOM 0 HB3 GLN A 27 3.754 2.767 -5.128 1.00 1.39 H new ATOM 0 HG2 GLN A 27 6.692 1.984 -4.968 1.00 1.93 H new ATOM 0 HG3 GLN A 27 5.470 0.996 -5.745 1.00 1.93 H new ATOM 0 HE21 GLN A 27 7.091 4.210 -5.907 1.00 2.99 H new ATOM 0 HE22 GLN A 27 6.806 4.429 -7.637 1.00 2.99 H new ATOM 403 N PHE A 28 3.905 4.869 -1.843 1.00 0.61 N ATOM 404 CA PHE A 28 2.769 5.540 -1.193 1.00 0.55 C ATOM 405 C PHE A 28 2.655 6.990 -1.681 1.00 0.62 C ATOM 406 O PHE A 28 3.667 7.626 -1.994 1.00 0.86 O ATOM 407 CB PHE A 28 2.852 5.477 0.334 1.00 0.53 C ATOM 408 CG PHE A 28 1.575 5.927 1.025 1.00 0.48 C ATOM 409 CD1 PHE A 28 0.411 5.138 0.944 1.00 1.78 C ATOM 410 CD2 PHE A 28 1.534 7.147 1.727 1.00 1.54 C ATOM 411 CE1 PHE A 28 -0.763 5.533 1.610 1.00 1.93 C ATOM 412 CE2 PHE A 28 0.360 7.546 2.392 1.00 1.48 C ATOM 413 CZ PHE A 28 -0.786 6.733 2.341 1.00 0.77 C ATOM 0 H PHE A 28 4.702 4.681 -1.235 1.00 0.61 H new ATOM 0 HA PHE A 28 1.865 5.002 -1.479 1.00 0.55 H new ATOM 0 HB2 PHE A 28 3.080 4.455 0.637 1.00 0.53 H new ATOM 0 HB3 PHE A 28 3.679 6.101 0.672 1.00 0.53 H new ATOM 0 HD1 PHE A 28 0.420 4.225 0.367 1.00 1.78 H new ATOM 0 HD2 PHE A 28 2.409 7.780 1.755 1.00 1.54 H new ATOM 0 HE1 PHE A 28 -1.647 4.914 1.560 1.00 1.93 H new ATOM 0 HE2 PHE A 28 0.339 8.476 2.941 1.00 1.48 H new ATOM 0 HZ PHE A 28 -1.683 7.031 2.863 1.00 0.77 H new ATOM 423 N ARG A 29 1.430 7.516 -1.749 1.00 0.57 N ATOM 424 CA ARG A 29 1.129 8.821 -2.341 1.00 0.70 C ATOM 425 C ARG A 29 0.157 9.604 -1.435 1.00 0.78 C ATOM 426 O ARG A 29 -1.059 9.433 -1.546 1.00 0.90 O ATOM 427 CB ARG A 29 0.629 8.566 -3.774 1.00 0.80 C ATOM 428 CG ARG A 29 0.597 9.820 -4.645 1.00 1.23 C ATOM 429 CD ARG A 29 1.993 10.413 -4.912 1.00 1.51 C ATOM 430 NE ARG A 29 1.912 11.558 -5.829 1.00 1.95 N ATOM 431 CZ ARG A 29 2.883 12.072 -6.561 1.00 2.76 C ATOM 432 NH1 ARG A 29 4.131 11.728 -6.445 1.00 3.29 N ATOM 433 NH2 ARG A 29 2.627 12.981 -7.447 1.00 3.21 N ATOM 0 H ARG A 29 0.605 7.038 -1.388 1.00 0.57 H new ATOM 0 HA ARG A 29 2.006 9.464 -2.412 1.00 0.70 H new ATOM 0 HB2 ARG A 29 1.271 7.822 -4.246 1.00 0.80 H new ATOM 0 HB3 ARG A 29 -0.373 8.140 -3.729 1.00 0.80 H new ATOM 0 HG2 ARG A 29 0.124 9.580 -5.597 1.00 1.23 H new ATOM 0 HG3 ARG A 29 -0.024 10.574 -4.161 1.00 1.23 H new ATOM 0 HD2 ARG A 29 2.445 10.727 -3.971 1.00 1.51 H new ATOM 0 HD3 ARG A 29 2.642 9.647 -5.337 1.00 1.51 H new ATOM 0 HE ARG A 29 1.000 12.008 -5.909 1.00 1.95 H new ATOM 0 HH11 ARG A 29 4.404 11.025 -5.759 1.00 3.29 H new ATOM 0 HH12 ARG A 29 4.837 12.161 -7.040 1.00 3.29 H new ATOM 0 HH21 ARG A 29 1.669 13.305 -7.583 1.00 3.21 H new ATOM 0 HH22 ARG A 29 3.383 13.373 -8.009 1.00 3.21 H new ATOM 447 N PRO A 30 0.669 10.428 -0.498 1.00 0.83 N ATOM 448 CA PRO A 30 -0.146 11.070 0.538 1.00 0.91 C ATOM 449 C PRO A 30 -1.288 11.968 0.011 1.00 0.99 C ATOM 450 O PRO A 30 -1.157 12.560 -1.070 1.00 1.02 O ATOM 451 CB PRO A 30 0.841 11.869 1.395 1.00 1.05 C ATOM 452 CG PRO A 30 2.153 11.107 1.241 1.00 1.29 C ATOM 453 CD PRO A 30 2.085 10.627 -0.205 1.00 0.93 C ATOM 0 HA PRO A 30 -0.678 10.303 1.101 1.00 0.91 H new ATOM 0 HB2 PRO A 30 0.932 12.898 1.047 1.00 1.05 H new ATOM 0 HB3 PRO A 30 0.523 11.912 2.437 1.00 1.05 H new ATOM 0 HG2 PRO A 30 3.018 11.747 1.416 1.00 1.29 H new ATOM 0 HG3 PRO A 30 2.225 10.276 1.942 1.00 1.29 H new ATOM 0 HD2 PRO A 30 2.524 11.361 -0.881 1.00 0.93 H new ATOM 0 HD3 PRO A 30 2.644 9.700 -0.335 1.00 0.93 H new ATOM 461 N PRO A 31 -2.394 12.127 0.771 1.00 1.06 N ATOM 462 CA PRO A 31 -2.625 11.561 2.107 1.00 1.08 C ATOM 463 C PRO A 31 -3.054 10.081 2.139 1.00 1.01 C ATOM 464 O PRO A 31 -2.822 9.429 3.157 1.00 1.06 O ATOM 465 CB PRO A 31 -3.711 12.446 2.727 1.00 1.19 C ATOM 466 CG PRO A 31 -4.520 12.917 1.521 1.00 1.23 C ATOM 467 CD PRO A 31 -3.440 13.094 0.457 1.00 1.20 C ATOM 0 HA PRO A 31 -1.683 11.558 2.656 1.00 1.08 H new ATOM 0 HB2 PRO A 31 -4.329 11.889 3.432 1.00 1.19 H new ATOM 0 HB3 PRO A 31 -3.281 13.285 3.274 1.00 1.19 H new ATOM 0 HG2 PRO A 31 -5.270 12.184 1.222 1.00 1.23 H new ATOM 0 HG3 PRO A 31 -5.048 13.849 1.724 1.00 1.23 H new ATOM 0 HD2 PRO A 31 -3.844 12.920 -0.540 1.00 1.20 H new ATOM 0 HD3 PRO A 31 -3.046 14.110 0.468 1.00 1.20 H new ATOM 475 N SER A 32 -3.678 9.542 1.084 1.00 0.97 N ATOM 476 CA SER A 32 -4.329 8.216 1.122 1.00 0.96 C ATOM 477 C SER A 32 -4.392 7.484 -0.229 1.00 0.87 C ATOM 478 O SER A 32 -5.296 6.681 -0.448 1.00 0.95 O ATOM 479 CB SER A 32 -5.724 8.335 1.761 1.00 1.10 C ATOM 480 OG SER A 32 -6.546 9.296 1.117 1.00 1.69 O ATOM 0 H SER A 32 -3.749 10.008 0.179 1.00 0.97 H new ATOM 0 HA SER A 32 -3.689 7.586 1.740 1.00 0.96 H new ATOM 0 HB2 SER A 32 -6.217 7.363 1.729 1.00 1.10 H new ATOM 0 HB3 SER A 32 -5.615 8.603 2.812 1.00 1.10 H new ATOM 0 HG SER A 32 -7.419 9.330 1.561 1.00 1.69 H new ATOM 486 N SER A 33 -3.459 7.749 -1.146 1.00 0.82 N ATOM 487 CA SER A 33 -3.359 7.097 -2.462 1.00 0.73 C ATOM 488 C SER A 33 -2.053 6.302 -2.600 1.00 0.62 C ATOM 489 O SER A 33 -1.174 6.353 -1.739 1.00 0.60 O ATOM 490 CB SER A 33 -3.464 8.141 -3.581 1.00 0.78 C ATOM 491 OG SER A 33 -4.699 8.839 -3.513 1.00 0.90 O ATOM 0 H SER A 33 -2.728 8.444 -0.993 1.00 0.82 H new ATOM 0 HA SER A 33 -4.188 6.394 -2.549 1.00 0.73 H new ATOM 0 HB2 SER A 33 -2.638 8.848 -3.502 1.00 0.78 H new ATOM 0 HB3 SER A 33 -3.372 7.651 -4.550 1.00 0.78 H new ATOM 0 HG SER A 33 -4.741 9.500 -4.235 1.00 0.90 H new ATOM 497 N CYS A 34 -1.902 5.572 -3.706 1.00 0.57 N ATOM 498 CA CYS A 34 -0.679 4.844 -4.049 1.00 0.44 C ATOM 499 C CYS A 34 -0.305 4.966 -5.541 1.00 0.54 C ATOM 500 O CYS A 34 -1.130 5.289 -6.407 1.00 0.75 O ATOM 501 CB CYS A 34 -0.857 3.404 -3.548 1.00 0.31 C ATOM 502 SG CYS A 34 0.505 2.307 -3.923 1.00 0.34 S ATOM 0 H CYS A 34 -2.640 5.468 -4.402 1.00 0.57 H new ATOM 0 HA CYS A 34 0.186 5.285 -3.553 1.00 0.44 H new ATOM 0 HB2 CYS A 34 -1.002 3.425 -2.468 1.00 0.31 H new ATOM 0 HB3 CYS A 34 -1.767 2.992 -3.984 1.00 0.31 H new ATOM 0 HG CYS A 34 1.618 2.978 -3.912 1.00 0.34 H new ATOM 507 N ILE A 35 0.970 4.727 -5.834 1.00 0.52 N ATOM 508 CA ILE A 35 1.561 4.647 -7.179 1.00 0.69 C ATOM 509 C ILE A 35 1.456 3.202 -7.708 1.00 0.60 C ATOM 510 O ILE A 35 1.460 2.988 -8.917 1.00 0.80 O ATOM 511 CB ILE A 35 3.009 5.210 -7.175 1.00 1.07 C ATOM 512 CG1 ILE A 35 3.056 6.658 -6.627 1.00 1.28 C ATOM 513 CG2 ILE A 35 3.624 5.184 -8.586 1.00 1.39 C ATOM 514 CD1 ILE A 35 4.467 7.236 -6.443 1.00 2.13 C ATOM 0 H ILE A 35 1.663 4.574 -5.102 1.00 0.52 H new ATOM 0 HA ILE A 35 1.002 5.276 -7.872 1.00 0.69 H new ATOM 0 HB ILE A 35 3.592 4.565 -6.518 1.00 1.07 H new ATOM 0 HG12 ILE A 35 2.500 7.305 -7.305 1.00 1.28 H new ATOM 0 HG13 ILE A 35 2.541 6.684 -5.667 1.00 1.28 H new ATOM 0 HG21 ILE A 35 4.637 5.584 -8.549 1.00 1.39 H new ATOM 0 HG22 ILE A 35 3.653 4.158 -8.952 1.00 1.39 H new ATOM 0 HG23 ILE A 35 3.018 5.792 -9.258 1.00 1.39 H new ATOM 0 HD11 ILE A 35 4.396 8.252 -6.056 1.00 2.13 H new ATOM 0 HD12 ILE A 35 5.025 6.618 -5.740 1.00 2.13 H new ATOM 0 HD13 ILE A 35 4.983 7.249 -7.403 1.00 2.13 H new ATOM 526 N THR A 36 1.253 2.207 -6.838 1.00 0.55 N ATOM 527 CA THR A 36 0.944 0.812 -7.213 1.00 0.78 C ATOM 528 C THR A 36 -0.559 0.528 -7.207 1.00 0.76 C ATOM 529 O THR A 36 -1.064 -0.164 -8.093 1.00 1.03 O ATOM 530 CB THR A 36 1.605 -0.164 -6.231 1.00 1.13 C ATOM 531 OG1 THR A 36 2.963 0.151 -6.042 1.00 1.21 O ATOM 532 CG2 THR A 36 1.570 -1.608 -6.709 1.00 2.13 C ATOM 0 H THR A 36 1.299 2.347 -5.829 1.00 0.55 H new ATOM 0 HA THR A 36 1.329 0.674 -8.223 1.00 0.78 H new ATOM 0 HB THR A 36 1.031 -0.064 -5.310 1.00 1.13 H new ATOM 0 HG1 THR A 36 3.361 -0.484 -5.411 1.00 1.21 H new ATOM 0 HG21 THR A 36 2.053 -2.248 -5.970 1.00 2.13 H new ATOM 0 HG22 THR A 36 0.535 -1.923 -6.840 1.00 2.13 H new ATOM 0 HG23 THR A 36 2.097 -1.689 -7.660 1.00 2.13 H new ATOM 540 N VAL A 37 -1.268 1.054 -6.206 1.00 0.62 N ATOM 541 CA VAL A 37 -2.596 0.587 -5.778 1.00 0.73 C ATOM 542 C VAL A 37 -3.676 1.670 -5.906 1.00 0.67 C ATOM 543 O VAL A 37 -3.381 2.861 -5.983 1.00 0.62 O ATOM 544 CB VAL A 37 -2.454 0.025 -4.338 1.00 0.87 C ATOM 545 CG1 VAL A 37 -3.741 -0.129 -3.530 1.00 2.27 C ATOM 546 CG2 VAL A 37 -1.818 -1.366 -4.403 1.00 1.40 C ATOM 0 H VAL A 37 -0.927 1.840 -5.652 1.00 0.62 H new ATOM 0 HA VAL A 37 -2.944 -0.205 -6.441 1.00 0.73 H new ATOM 0 HB VAL A 37 -1.852 0.776 -3.826 1.00 0.87 H new ATOM 0 HG11 VAL A 37 -3.506 -0.530 -2.544 1.00 2.27 H new ATOM 0 HG12 VAL A 37 -4.221 0.844 -3.421 1.00 2.27 H new ATOM 0 HG13 VAL A 37 -4.416 -0.811 -4.047 1.00 2.27 H new ATOM 0 HG21 VAL A 37 -1.715 -1.767 -3.395 1.00 1.40 H new ATOM 0 HG22 VAL A 37 -2.451 -2.028 -4.994 1.00 1.40 H new ATOM 0 HG23 VAL A 37 -0.834 -1.295 -4.867 1.00 1.40 H new ATOM 556 N GLU A 38 -4.934 1.230 -5.938 1.00 0.75 N ATOM 557 CA GLU A 38 -6.178 2.004 -5.786 1.00 0.77 C ATOM 558 C GLU A 38 -6.174 3.069 -4.672 1.00 0.74 C ATOM 559 O GLU A 38 -5.306 3.109 -3.802 1.00 1.06 O ATOM 560 CB GLU A 38 -7.316 0.998 -5.485 1.00 1.12 C ATOM 561 CG GLU A 38 -8.281 0.813 -6.655 1.00 1.56 C ATOM 562 CD GLU A 38 -9.324 1.937 -6.729 1.00 2.32 C ATOM 563 OE1 GLU A 38 -8.945 3.110 -6.959 1.00 3.38 O ATOM 564 OE2 GLU A 38 -10.534 1.640 -6.552 1.00 2.98 O ATOM 0 H GLU A 38 -5.132 0.240 -6.083 1.00 0.75 H new ATOM 0 HA GLU A 38 -6.306 2.557 -6.716 1.00 0.77 H new ATOM 0 HB2 GLU A 38 -6.880 0.033 -5.226 1.00 1.12 H new ATOM 0 HB3 GLU A 38 -7.874 1.340 -4.613 1.00 1.12 H new ATOM 0 HG2 GLU A 38 -7.717 0.781 -7.587 1.00 1.56 H new ATOM 0 HG3 GLU A 38 -8.789 -0.146 -6.557 1.00 1.56 H new ATOM 571 N SER A 39 -7.210 3.911 -4.675 1.00 0.75 N ATOM 572 CA SER A 39 -7.425 4.952 -3.666 1.00 0.87 C ATOM 573 C SER A 39 -8.894 4.973 -3.184 1.00 1.26 C ATOM 574 O SER A 39 -9.800 4.844 -4.015 1.00 1.55 O ATOM 575 CB SER A 39 -6.998 6.297 -4.250 1.00 0.92 C ATOM 576 OG SER A 39 -6.943 7.295 -3.252 1.00 2.29 O ATOM 0 H SER A 39 -7.936 3.888 -5.391 1.00 0.75 H new ATOM 0 HA SER A 39 -6.818 4.739 -2.786 1.00 0.87 H new ATOM 0 HB2 SER A 39 -6.021 6.197 -4.722 1.00 0.92 H new ATOM 0 HB3 SER A 39 -7.699 6.597 -5.029 1.00 0.92 H new ATOM 0 HG SER A 39 -6.080 7.757 -3.299 1.00 2.29 H new ATOM 582 N PRO A 40 -9.180 5.156 -1.879 1.00 1.33 N ATOM 583 CA PRO A 40 -8.220 5.242 -0.786 1.00 1.07 C ATOM 584 C PRO A 40 -7.540 3.900 -0.477 1.00 0.83 C ATOM 585 O PRO A 40 -8.113 2.827 -0.687 1.00 1.05 O ATOM 586 CB PRO A 40 -9.012 5.751 0.423 1.00 1.32 C ATOM 587 CG PRO A 40 -10.409 5.195 0.167 1.00 1.63 C ATOM 588 CD PRO A 40 -10.530 5.293 -1.352 1.00 1.73 C ATOM 0 HA PRO A 40 -7.403 5.912 -1.054 1.00 1.07 H new ATOM 0 HB2 PRO A 40 -8.597 5.386 1.362 1.00 1.32 H new ATOM 0 HB3 PRO A 40 -9.013 6.840 0.477 1.00 1.32 H new ATOM 0 HG2 PRO A 40 -10.507 4.167 0.516 1.00 1.63 H new ATOM 0 HG3 PRO A 40 -11.177 5.779 0.674 1.00 1.63 H new ATOM 0 HD2 PRO A 40 -11.181 4.510 -1.742 1.00 1.73 H new ATOM 0 HD3 PRO A 40 -10.967 6.247 -1.646 1.00 1.73 H new ATOM 596 N ILE A 41 -6.327 4.001 0.062 1.00 0.59 N ATOM 597 CA ILE A 41 -5.510 2.925 0.636 1.00 0.54 C ATOM 598 C ILE A 41 -4.826 3.449 1.909 1.00 0.58 C ATOM 599 O ILE A 41 -4.549 4.647 2.035 1.00 0.87 O ATOM 600 CB ILE A 41 -4.514 2.379 -0.416 1.00 0.69 C ATOM 601 CG1 ILE A 41 -3.617 1.225 0.085 1.00 1.11 C ATOM 602 CG2 ILE A 41 -3.609 3.477 -0.995 1.00 1.42 C ATOM 603 CD1 ILE A 41 -4.393 -0.018 0.536 1.00 1.77 C ATOM 0 H ILE A 41 -5.851 4.902 0.115 1.00 0.59 H new ATOM 0 HA ILE A 41 -6.134 2.078 0.921 1.00 0.54 H new ATOM 0 HB ILE A 41 -5.167 1.982 -1.193 1.00 0.69 H new ATOM 0 HG12 ILE A 41 -2.929 0.942 -0.711 1.00 1.11 H new ATOM 0 HG13 ILE A 41 -3.011 1.584 0.917 1.00 1.11 H new ATOM 0 HG21 ILE A 41 -2.930 3.040 -1.727 1.00 1.42 H new ATOM 0 HG22 ILE A 41 -4.223 4.238 -1.478 1.00 1.42 H new ATOM 0 HG23 ILE A 41 -3.031 3.933 -0.191 1.00 1.42 H new ATOM 0 HD11 ILE A 41 -3.692 -0.782 0.873 1.00 1.77 H new ATOM 0 HD12 ILE A 41 -5.062 0.248 1.355 1.00 1.77 H new ATOM 0 HD13 ILE A 41 -4.977 -0.405 -0.299 1.00 1.77 H new ATOM 615 N SER A 42 -4.629 2.583 2.904 1.00 0.59 N ATOM 616 CA SER A 42 -4.129 2.980 4.225 1.00 0.65 C ATOM 617 C SER A 42 -2.635 3.282 4.227 1.00 0.56 C ATOM 618 O SER A 42 -1.852 2.555 3.627 1.00 0.57 O ATOM 619 CB SER A 42 -4.410 1.884 5.248 1.00 0.76 C ATOM 620 OG SER A 42 -4.025 2.325 6.538 1.00 0.92 O ATOM 0 H SER A 42 -4.812 1.583 2.818 1.00 0.59 H new ATOM 0 HA SER A 42 -4.656 3.896 4.490 1.00 0.65 H new ATOM 0 HB2 SER A 42 -5.470 1.630 5.241 1.00 0.76 H new ATOM 0 HB3 SER A 42 -3.864 0.978 4.985 1.00 0.76 H new ATOM 0 HG SER A 42 -3.919 1.551 7.130 1.00 0.92 H new ATOM 626 N GLU A 43 -2.197 4.247 5.039 1.00 0.61 N ATOM 627 CA GLU A 43 -0.770 4.476 5.306 1.00 0.62 C ATOM 628 C GLU A 43 -0.054 3.314 6.040 1.00 0.64 C ATOM 629 O GLU A 43 1.144 3.398 6.311 1.00 0.79 O ATOM 630 CB GLU A 43 -0.555 5.820 6.011 1.00 0.75 C ATOM 631 CG GLU A 43 -1.125 5.896 7.429 1.00 0.89 C ATOM 632 CD GLU A 43 -0.365 6.922 8.282 1.00 1.21 C ATOM 633 OE1 GLU A 43 -0.946 7.950 8.709 1.00 2.22 O ATOM 634 OE2 GLU A 43 0.846 6.702 8.533 1.00 1.86 O ATOM 0 H GLU A 43 -2.817 4.891 5.530 1.00 0.61 H new ATOM 0 HA GLU A 43 -0.290 4.513 4.328 1.00 0.62 H new ATOM 0 HB2 GLU A 43 0.515 6.026 6.052 1.00 0.75 H new ATOM 0 HB3 GLU A 43 -1.008 6.607 5.409 1.00 0.75 H new ATOM 0 HG2 GLU A 43 -2.180 6.167 7.385 1.00 0.89 H new ATOM 0 HG3 GLU A 43 -1.067 4.915 7.900 1.00 0.89 H new ATOM 641 N ASN A 44 -0.756 2.219 6.350 1.00 0.64 N ATOM 642 CA ASN A 44 -0.207 0.981 6.919 1.00 0.69 C ATOM 643 C ASN A 44 -0.504 -0.307 6.104 1.00 0.73 C ATOM 644 O ASN A 44 -0.046 -1.380 6.501 1.00 1.43 O ATOM 645 CB ASN A 44 -0.669 0.882 8.389 1.00 0.87 C ATOM 646 CG ASN A 44 -2.144 0.633 8.600 1.00 1.40 C ATOM 647 OD1 ASN A 44 -2.894 0.223 7.727 1.00 2.07 O ATOM 648 ND2 ASN A 44 -2.624 0.944 9.772 1.00 1.64 N ATOM 0 H ASN A 44 -1.764 2.168 6.206 1.00 0.64 H new ATOM 0 HA ASN A 44 0.880 1.045 6.869 1.00 0.69 H new ATOM 0 HB2 ASN A 44 -0.112 0.079 8.872 1.00 0.87 H new ATOM 0 HB3 ASN A 44 -0.400 1.808 8.898 1.00 0.87 H new ATOM 0 HD21 ASN A 44 -3.622 0.845 9.957 1.00 1.64 H new ATOM 0 HD22 ASN A 44 -2.001 1.287 10.504 1.00 1.64 H new ATOM 655 N GLY A 45 -1.260 -0.226 5.001 1.00 0.81 N ATOM 656 CA GLY A 45 -1.873 -1.372 4.308 1.00 0.94 C ATOM 657 C GLY A 45 -0.989 -2.087 3.279 1.00 1.16 C ATOM 658 O GLY A 45 -1.373 -2.158 2.116 1.00 2.33 O ATOM 0 H GLY A 45 -1.470 0.665 4.551 1.00 0.81 H new ATOM 0 HA2 GLY A 45 -2.185 -2.100 5.057 1.00 0.94 H new ATOM 0 HA3 GLY A 45 -2.776 -1.026 3.804 1.00 0.94 H new ATOM 662 N TRP A 46 0.177 -2.597 3.694 1.00 0.69 N ATOM 663 CA TRP A 46 1.216 -3.143 2.800 1.00 0.54 C ATOM 664 C TRP A 46 0.693 -4.067 1.685 1.00 0.41 C ATOM 665 O TRP A 46 -0.072 -4.996 1.965 1.00 0.42 O ATOM 666 CB TRP A 46 2.205 -3.990 3.610 1.00 0.60 C ATOM 667 CG TRP A 46 3.363 -4.522 2.818 1.00 0.55 C ATOM 668 CD1 TRP A 46 4.335 -3.782 2.235 1.00 0.65 C ATOM 669 CD2 TRP A 46 3.605 -5.898 2.385 1.00 0.51 C ATOM 670 NE1 TRP A 46 5.181 -4.605 1.516 1.00 0.65 N ATOM 671 CE2 TRP A 46 4.792 -5.925 1.597 1.00 0.57 C ATOM 672 CE3 TRP A 46 2.923 -7.124 2.549 1.00 0.55 C ATOM 673 CZ2 TRP A 46 5.300 -7.110 1.045 1.00 0.63 C ATOM 674 CZ3 TRP A 46 3.409 -8.317 1.979 1.00 0.65 C ATOM 675 CH2 TRP A 46 4.600 -8.312 1.231 1.00 0.67 C ATOM 0 H TRP A 46 0.434 -2.644 4.680 1.00 0.69 H new ATOM 0 HA TRP A 46 1.665 -2.263 2.339 1.00 0.54 H new ATOM 0 HB2 TRP A 46 2.590 -3.388 4.433 1.00 0.60 H new ATOM 0 HB3 TRP A 46 1.668 -4.829 4.053 1.00 0.60 H new ATOM 0 HD1 TRP A 46 4.434 -2.710 2.319 1.00 0.65 H new ATOM 0 HE1 TRP A 46 5.992 -4.277 0.991 1.00 0.65 H new ATOM 0 HE3 TRP A 46 2.009 -7.147 3.124 1.00 0.55 H new ATOM 0 HZ2 TRP A 46 6.222 -7.098 0.482 1.00 0.63 H new ATOM 0 HZ3 TRP A 46 2.865 -9.240 2.117 1.00 0.65 H new ATOM 0 HH2 TRP A 46 4.974 -9.229 0.801 1.00 0.67 H new ATOM 686 N CYS A 47 1.211 -3.904 0.460 1.00 0.44 N ATOM 687 CA CYS A 47 0.982 -4.798 -0.676 1.00 0.38 C ATOM 688 C CYS A 47 2.253 -5.521 -1.148 1.00 0.39 C ATOM 689 O CYS A 47 3.378 -5.036 -1.030 1.00 0.43 O ATOM 690 CB CYS A 47 0.298 -4.012 -1.800 1.00 0.40 C ATOM 691 SG CYS A 47 1.487 -3.167 -2.853 1.00 0.39 S ATOM 0 H CYS A 47 1.820 -3.120 0.228 1.00 0.44 H new ATOM 0 HA CYS A 47 0.321 -5.601 -0.351 1.00 0.38 H new ATOM 0 HB2 CYS A 47 -0.302 -4.692 -2.404 1.00 0.40 H new ATOM 0 HB3 CYS A 47 -0.386 -3.282 -1.367 1.00 0.40 H new ATOM 0 HG CYS A 47 0.856 -2.520 -3.788 1.00 0.39 H new ATOM 696 N ARG A 48 2.067 -6.699 -1.751 1.00 0.47 N ATOM 697 CA ARG A 48 3.148 -7.514 -2.329 1.00 0.59 C ATOM 698 C ARG A 48 3.733 -6.918 -3.607 1.00 0.61 C ATOM 699 O ARG A 48 4.836 -7.314 -3.992 1.00 0.85 O ATOM 700 CB ARG A 48 2.625 -8.929 -2.612 1.00 0.74 C ATOM 701 CG ARG A 48 2.479 -9.732 -1.316 1.00 1.14 C ATOM 702 CD ARG A 48 1.934 -11.138 -1.567 1.00 1.98 C ATOM 703 NE ARG A 48 2.832 -11.957 -2.405 1.00 2.10 N ATOM 704 CZ ARG A 48 2.825 -13.273 -2.504 1.00 3.01 C ATOM 705 NH1 ARG A 48 1.938 -14.004 -1.899 1.00 4.24 N ATOM 706 NH2 ARG A 48 3.731 -13.882 -3.210 1.00 3.49 N ATOM 0 H ARG A 48 1.145 -7.124 -1.855 1.00 0.47 H new ATOM 0 HA ARG A 48 3.954 -7.540 -1.596 1.00 0.59 H new ATOM 0 HB2 ARG A 48 1.661 -8.870 -3.117 1.00 0.74 H new ATOM 0 HB3 ARG A 48 3.308 -9.444 -3.288 1.00 0.74 H new ATOM 0 HG2 ARG A 48 3.449 -9.803 -0.823 1.00 1.14 H new ATOM 0 HG3 ARG A 48 1.813 -9.202 -0.635 1.00 1.14 H new ATOM 0 HD2 ARG A 48 1.779 -11.639 -0.611 1.00 1.98 H new ATOM 0 HD3 ARG A 48 0.960 -11.064 -2.050 1.00 1.98 H new ATOM 0 HE ARG A 48 3.525 -11.457 -2.962 1.00 2.10 H new ATOM 0 HH11 ARG A 48 1.218 -13.563 -1.326 1.00 4.24 H new ATOM 0 HH12 ARG A 48 1.961 -15.019 -1.997 1.00 4.24 H new ATOM 0 HH21 ARG A 48 4.451 -13.343 -3.690 1.00 3.49 H new ATOM 0 HH22 ARG A 48 3.722 -14.899 -3.284 1.00 3.49 H new ATOM 720 N LEU A 49 3.013 -6.013 -4.272 1.00 0.55 N ATOM 721 CA LEU A 49 3.385 -5.408 -5.556 1.00 0.70 C ATOM 722 C LEU A 49 4.214 -4.114 -5.406 1.00 0.76 C ATOM 723 O LEU A 49 4.629 -3.524 -6.411 1.00 1.08 O ATOM 724 CB LEU A 49 2.091 -5.258 -6.379 1.00 0.94 C ATOM 725 CG LEU A 49 2.247 -4.892 -7.867 1.00 1.17 C ATOM 726 CD1 LEU A 49 3.107 -5.895 -8.633 1.00 1.86 C ATOM 727 CD2 LEU A 49 0.866 -4.844 -8.526 1.00 2.09 C ATOM 0 H LEU A 49 2.121 -5.667 -3.919 1.00 0.55 H new ATOM 0 HA LEU A 49 4.074 -6.056 -6.098 1.00 0.70 H new ATOM 0 HB2 LEU A 49 1.539 -6.196 -6.317 1.00 0.94 H new ATOM 0 HB3 LEU A 49 1.475 -4.494 -5.905 1.00 0.94 H new ATOM 0 HG LEU A 49 2.742 -3.922 -7.905 1.00 1.17 H new ATOM 0 HD11 LEU A 49 3.183 -5.587 -9.676 1.00 1.86 H new ATOM 0 HD12 LEU A 49 4.103 -5.932 -8.192 1.00 1.86 H new ATOM 0 HD13 LEU A 49 2.650 -6.883 -8.578 1.00 1.86 H new ATOM 0 HD21 LEU A 49 0.974 -4.585 -9.579 1.00 2.09 H new ATOM 0 HD22 LEU A 49 0.387 -5.819 -8.439 1.00 2.09 H new ATOM 0 HD23 LEU A 49 0.252 -4.093 -8.029 1.00 2.09 H new ATOM 739 N TYR A 50 4.506 -3.705 -4.165 1.00 0.69 N ATOM 740 CA TYR A 50 5.382 -2.583 -3.829 1.00 0.82 C ATOM 741 C TYR A 50 6.713 -2.598 -4.605 1.00 1.15 C ATOM 742 O TYR A 50 7.281 -3.657 -4.910 1.00 1.66 O ATOM 743 CB TYR A 50 5.635 -2.544 -2.308 1.00 1.06 C ATOM 744 CG TYR A 50 6.768 -3.423 -1.786 1.00 1.25 C ATOM 745 CD1 TYR A 50 6.632 -4.825 -1.745 1.00 2.26 C ATOM 746 CD2 TYR A 50 7.970 -2.834 -1.344 1.00 2.58 C ATOM 747 CE1 TYR A 50 7.684 -5.626 -1.260 1.00 2.74 C ATOM 748 CE2 TYR A 50 9.017 -3.632 -0.841 1.00 3.32 C ATOM 749 CZ TYR A 50 8.869 -5.031 -0.783 1.00 2.89 C ATOM 750 OH TYR A 50 9.866 -5.812 -0.297 1.00 3.79 O ATOM 0 H TYR A 50 4.123 -4.165 -3.339 1.00 0.69 H new ATOM 0 HA TYR A 50 4.863 -1.674 -4.135 1.00 0.82 H new ATOM 0 HB2 TYR A 50 5.843 -1.513 -2.023 1.00 1.06 H new ATOM 0 HB3 TYR A 50 4.715 -2.835 -1.801 1.00 1.06 H new ATOM 0 HD1 TYR A 50 5.718 -5.287 -2.087 1.00 2.26 H new ATOM 0 HD2 TYR A 50 8.090 -1.762 -1.391 1.00 2.58 H new ATOM 0 HE1 TYR A 50 7.582 -6.701 -1.254 1.00 2.74 H new ATOM 0 HE2 TYR A 50 9.932 -3.171 -0.500 1.00 3.32 H new ATOM 0 HH TYR A 50 10.614 -5.247 -0.010 1.00 3.79 H new