USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 SER OG : rot -167:sc= 1.5 USER MOD Single : A 7 HIS : no HD1:sc= -0.266 K(o=-0.27,f=-2.8!) USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= 1.23 (180deg=0.966) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.377 X(o=0.38,f=0) USER MOD Single : A 15 SER OG : rot 19:sc= 0.931 USER MOD Single : A 17 ASN : amide:sc= 0.41 K(o=0.41,f=-0.55) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -1.05 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= 0.282! USER MOD Single : A 27 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.19) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 165:sc= -0.869 USER MOD Single : A 36 THR OG1 : rot 130:sc= -0.0235 USER MOD Single : A 39 SER OG : rot 45:sc= 0.681 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.153 K(o=-0.15,f=-1.3) USER MOD Single : A 47 CYS SG : rot -160:sc= -1.67 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 0.280 1.544 9.551 1.00 3.25 N ATOM 88 CA SER A 6 -0.270 2.900 9.474 1.00 2.41 C ATOM 89 C SER A 6 -0.086 3.524 8.081 1.00 1.86 C ATOM 90 O SER A 6 1.010 3.931 7.700 1.00 1.69 O ATOM 91 CB SER A 6 0.416 3.744 10.546 1.00 2.43 C ATOM 92 OG SER A 6 0.044 5.102 10.455 1.00 2.92 O ATOM 0 HA SER A 6 -1.346 2.862 9.647 1.00 2.41 H new ATOM 0 HB2 SER A 6 0.157 3.361 11.533 1.00 2.43 H new ATOM 0 HB3 SER A 6 1.497 3.655 10.443 1.00 2.43 H new ATOM 0 HG SER A 6 0.647 5.644 11.006 1.00 2.92 H new ATOM 98 N HIS A 7 -1.187 3.681 7.342 1.00 1.83 N ATOM 99 CA HIS A 7 -1.280 4.429 6.073 1.00 1.61 C ATOM 100 C HIS A 7 -0.946 5.915 6.220 1.00 1.46 C ATOM 101 O HIS A 7 -0.409 6.525 5.296 1.00 1.61 O ATOM 102 CB HIS A 7 -2.681 4.247 5.455 1.00 2.18 C ATOM 103 CG HIS A 7 -3.866 4.315 6.392 1.00 2.47 C ATOM 104 ND1 HIS A 7 -3.923 5.000 7.611 1.00 2.74 N ATOM 105 CD2 HIS A 7 -5.046 3.653 6.220 1.00 3.04 C ATOM 106 CE1 HIS A 7 -5.117 4.715 8.158 1.00 3.10 C ATOM 107 NE2 HIS A 7 -5.813 3.912 7.337 1.00 3.38 N ATOM 0 H HIS A 7 -2.081 3.275 7.619 1.00 1.83 H new ATOM 0 HA HIS A 7 -0.526 4.012 5.405 1.00 1.61 H new ATOM 0 HB2 HIS A 7 -2.813 5.010 4.688 1.00 2.18 H new ATOM 0 HB3 HIS A 7 -2.704 3.281 4.951 1.00 2.18 H new ATOM 0 HD2 HIS A 7 -5.326 3.044 5.373 1.00 3.04 H new ATOM 0 HE1 HIS A 7 -5.465 5.077 9.114 1.00 3.10 H new ATOM 0 HE2 HIS A 7 -6.752 3.553 7.510 1.00 3.38 H new ATOM 115 N LYS A 8 -1.192 6.471 7.405 1.00 1.67 N ATOM 116 CA LYS A 8 -0.781 7.815 7.830 1.00 1.97 C ATOM 117 C LYS A 8 0.746 7.924 7.845 1.00 1.96 C ATOM 118 O LYS A 8 1.307 8.821 7.220 1.00 2.05 O ATOM 119 CB LYS A 8 -1.455 8.101 9.192 1.00 2.65 C ATOM 120 CG LYS A 8 -1.087 9.409 9.916 1.00 3.44 C ATOM 121 CD LYS A 8 0.355 9.414 10.448 1.00 4.98 C ATOM 122 CE LYS A 8 0.494 10.153 11.778 1.00 6.09 C ATOM 123 NZ LYS A 8 1.915 10.207 12.186 1.00 7.79 N ATOM 0 H LYS A 8 -1.708 5.976 8.132 1.00 1.67 H new ATOM 0 HA LYS A 8 -1.109 8.583 7.130 1.00 1.97 H new ATOM 0 HB2 LYS A 8 -2.534 8.095 9.039 1.00 2.65 H new ATOM 0 HB3 LYS A 8 -1.224 7.272 9.861 1.00 2.65 H new ATOM 0 HG2 LYS A 8 -1.219 10.247 9.231 1.00 3.44 H new ATOM 0 HG3 LYS A 8 -1.776 9.565 10.746 1.00 3.44 H new ATOM 0 HD2 LYS A 8 0.695 8.386 10.572 1.00 4.98 H new ATOM 0 HD3 LYS A 8 1.008 9.879 9.709 1.00 4.98 H new ATOM 0 HE2 LYS A 8 0.096 11.164 11.684 1.00 6.09 H new ATOM 0 HE3 LYS A 8 -0.093 9.649 12.546 1.00 6.09 H new ATOM 0 HZ1 LYS A 8 1.977 10.442 13.197 1.00 7.79 H new ATOM 0 HZ2 LYS A 8 2.360 9.282 12.018 1.00 7.79 H new ATOM 0 HZ3 LYS A 8 2.408 10.935 11.630 1.00 7.79 H new ATOM 137 N ASP A 9 1.431 6.994 8.517 1.00 2.08 N ATOM 138 CA ASP A 9 2.896 7.013 8.658 1.00 2.37 C ATOM 139 C ASP A 9 3.604 6.548 7.368 1.00 2.04 C ATOM 140 O ASP A 9 4.716 6.990 7.074 1.00 2.36 O ATOM 141 CB ASP A 9 3.323 6.181 9.881 1.00 2.85 C ATOM 142 CG ASP A 9 2.835 6.764 11.215 1.00 3.42 C ATOM 143 OD1 ASP A 9 1.954 6.162 11.872 1.00 4.37 O ATOM 144 OD2 ASP A 9 3.312 7.846 11.629 1.00 3.74 O ATOM 0 H ASP A 9 0.986 6.202 8.982 1.00 2.08 H new ATOM 0 HA ASP A 9 3.209 8.044 8.824 1.00 2.37 H new ATOM 0 HB2 ASP A 9 2.938 5.167 9.774 1.00 2.85 H new ATOM 0 HB3 ASP A 9 4.410 6.109 9.900 1.00 2.85 H new ATOM 149 N ALA A 10 2.942 5.729 6.547 1.00 1.53 N ATOM 150 CA ALA A 10 3.370 5.371 5.192 1.00 1.27 C ATOM 151 C ALA A 10 3.134 6.491 4.148 1.00 1.11 C ATOM 152 O ALA A 10 3.712 6.469 3.057 1.00 1.32 O ATOM 153 CB ALA A 10 2.633 4.086 4.809 1.00 1.46 C ATOM 0 H ALA A 10 2.065 5.282 6.815 1.00 1.53 H new ATOM 0 HA ALA A 10 4.450 5.222 5.191 1.00 1.27 H new ATOM 0 HB1 ALA A 10 2.925 3.785 3.803 1.00 1.46 H new ATOM 0 HB2 ALA A 10 2.890 3.295 5.514 1.00 1.46 H new ATOM 0 HB3 ALA A 10 1.558 4.261 4.837 1.00 1.46 H new ATOM 159 N GLY A 11 2.276 7.463 4.478 1.00 1.31 N ATOM 160 CA GLY A 11 1.905 8.594 3.626 1.00 1.92 C ATOM 161 C GLY A 11 1.108 8.190 2.388 1.00 1.71 C ATOM 162 O GLY A 11 1.489 8.544 1.274 1.00 1.81 O ATOM 0 H GLY A 11 1.804 7.482 5.382 1.00 1.31 H new ATOM 0 HA2 GLY A 11 1.318 9.302 4.211 1.00 1.92 H new ATOM 0 HA3 GLY A 11 2.810 9.114 3.312 1.00 1.92 H new ATOM 166 N TYR A 12 0.043 7.406 2.550 1.00 1.64 N ATOM 167 CA TYR A 12 -0.645 6.764 1.424 1.00 1.60 C ATOM 168 C TYR A 12 -1.503 7.702 0.547 1.00 1.77 C ATOM 169 O TYR A 12 -1.800 8.852 0.906 1.00 2.25 O ATOM 170 CB TYR A 12 -1.353 5.480 1.894 1.00 1.62 C ATOM 171 CG TYR A 12 -2.848 5.505 2.182 1.00 1.90 C ATOM 172 CD1 TYR A 12 -3.516 6.660 2.647 1.00 2.96 C ATOM 173 CD2 TYR A 12 -3.567 4.304 2.028 1.00 2.61 C ATOM 174 CE1 TYR A 12 -4.906 6.627 2.883 1.00 3.20 C ATOM 175 CE2 TYR A 12 -4.942 4.254 2.320 1.00 3.10 C ATOM 176 CZ TYR A 12 -5.621 5.420 2.720 1.00 2.82 C ATOM 177 OH TYR A 12 -6.960 5.378 2.937 1.00 3.38 O ATOM 0 H TYR A 12 -0.368 7.197 3.460 1.00 1.64 H new ATOM 0 HA TYR A 12 0.125 6.467 0.713 1.00 1.60 H new ATOM 0 HB2 TYR A 12 -1.180 4.717 1.135 1.00 1.62 H new ATOM 0 HB3 TYR A 12 -0.852 5.146 2.802 1.00 1.62 H new ATOM 0 HD1 TYR A 12 -2.961 7.570 2.822 1.00 2.96 H new ATOM 0 HD2 TYR A 12 -3.059 3.415 1.683 1.00 2.61 H new ATOM 0 HE1 TYR A 12 -5.424 7.524 3.188 1.00 3.20 H new ATOM 0 HE2 TYR A 12 -5.477 3.320 2.237 1.00 3.10 H new ATOM 0 HH TYR A 12 -7.289 4.469 2.777 1.00 3.38 H new ATOM 187 N GLN A 13 -1.875 7.195 -0.627 1.00 1.50 N ATOM 188 CA GLN A 13 -2.696 7.852 -1.643 1.00 1.71 C ATOM 189 C GLN A 13 -4.035 7.118 -1.862 1.00 1.17 C ATOM 190 O GLN A 13 -4.265 6.007 -1.382 1.00 1.46 O ATOM 191 CB GLN A 13 -1.893 7.963 -2.955 1.00 2.41 C ATOM 192 CG GLN A 13 -0.579 8.759 -2.829 1.00 2.25 C ATOM 193 CD GLN A 13 -0.021 9.259 -4.167 1.00 3.33 C ATOM 194 OE1 GLN A 13 0.617 10.306 -4.248 1.00 3.49 O ATOM 195 NE2 GLN A 13 -0.199 8.548 -5.263 1.00 4.85 N ATOM 0 H GLN A 13 -1.594 6.257 -0.912 1.00 1.50 H new ATOM 0 HA GLN A 13 -2.947 8.853 -1.293 1.00 1.71 H new ATOM 0 HB2 GLN A 13 -1.663 6.959 -3.313 1.00 2.41 H new ATOM 0 HB3 GLN A 13 -2.519 8.435 -3.712 1.00 2.41 H new ATOM 0 HG2 GLN A 13 -0.746 9.614 -2.174 1.00 2.25 H new ATOM 0 HG3 GLN A 13 0.170 8.130 -2.347 1.00 2.25 H new ATOM 0 HE21 GLN A 13 -0.725 7.675 -5.225 1.00 4.85 H new ATOM 0 HE22 GLN A 13 0.189 8.871 -6.149 1.00 4.85 H new ATOM 204 N GLU A 14 -4.927 7.732 -2.640 1.00 1.37 N ATOM 205 CA GLU A 14 -6.178 7.125 -3.130 1.00 1.33 C ATOM 206 C GLU A 14 -6.048 6.659 -4.596 1.00 1.34 C ATOM 207 O GLU A 14 -7.043 6.394 -5.275 1.00 1.65 O ATOM 208 CB GLU A 14 -7.329 8.128 -2.944 1.00 1.85 C ATOM 209 CG GLU A 14 -7.659 8.424 -1.471 1.00 2.73 C ATOM 210 CD GLU A 14 -8.715 7.466 -0.910 1.00 2.72 C ATOM 211 OE1 GLU A 14 -8.375 6.624 -0.044 1.00 3.85 O ATOM 212 OE2 GLU A 14 -9.910 7.575 -1.296 1.00 2.52 O ATOM 0 H GLU A 14 -4.801 8.693 -2.959 1.00 1.37 H new ATOM 0 HA GLU A 14 -6.395 6.230 -2.547 1.00 1.33 H new ATOM 0 HB2 GLU A 14 -7.070 9.061 -3.444 1.00 1.85 H new ATOM 0 HB3 GLU A 14 -8.221 7.740 -3.436 1.00 1.85 H new ATOM 0 HG2 GLU A 14 -6.750 8.349 -0.875 1.00 2.73 H new ATOM 0 HG3 GLU A 14 -8.016 9.450 -1.380 1.00 2.73 H new ATOM 219 N SER A 15 -4.820 6.633 -5.122 1.00 1.56 N ATOM 220 CA SER A 15 -4.455 6.182 -6.469 1.00 2.10 C ATOM 221 C SER A 15 -2.956 5.851 -6.564 1.00 1.90 C ATOM 222 O SER A 15 -2.173 6.346 -5.742 1.00 2.02 O ATOM 223 CB SER A 15 -4.778 7.279 -7.487 1.00 2.72 C ATOM 224 OG SER A 15 -6.178 7.331 -7.662 1.00 3.49 O ATOM 0 H SER A 15 -4.008 6.944 -4.589 1.00 1.56 H new ATOM 0 HA SER A 15 -5.029 5.280 -6.683 1.00 2.10 H new ATOM 0 HB2 SER A 15 -4.404 8.241 -7.138 1.00 2.72 H new ATOM 0 HB3 SER A 15 -4.285 7.071 -8.437 1.00 2.72 H new ATOM 0 HG SER A 15 -6.619 6.892 -6.905 1.00 3.49 H new ATOM 230 N PRO A 16 -2.527 5.078 -7.581 1.00 1.72 N ATOM 231 CA PRO A 16 -1.121 4.731 -7.784 1.00 1.63 C ATOM 232 C PRO A 16 -0.207 5.939 -8.045 1.00 1.43 C ATOM 233 O PRO A 16 -0.657 7.045 -8.358 1.00 1.47 O ATOM 234 CB PRO A 16 -1.105 3.773 -8.980 1.00 1.89 C ATOM 235 CG PRO A 16 -2.520 3.206 -9.033 1.00 1.87 C ATOM 236 CD PRO A 16 -3.349 4.400 -8.577 1.00 1.78 C ATOM 0 HA PRO A 16 -0.721 4.284 -6.874 1.00 1.63 H new ATOM 0 HB2 PRO A 16 -0.851 4.294 -9.903 1.00 1.89 H new ATOM 0 HB3 PRO A 16 -0.366 2.983 -8.846 1.00 1.89 H new ATOM 0 HG2 PRO A 16 -2.792 2.878 -10.036 1.00 1.87 H new ATOM 0 HG3 PRO A 16 -2.642 2.347 -8.373 1.00 1.87 H new ATOM 0 HD2 PRO A 16 -3.581 5.061 -9.412 1.00 1.78 H new ATOM 0 HD3 PRO A 16 -4.300 4.080 -8.151 1.00 1.78 H new ATOM 244 N ASN A 17 1.102 5.697 -7.980 1.00 1.58 N ATOM 245 CA ASN A 17 2.146 6.568 -8.514 1.00 1.89 C ATOM 246 C ASN A 17 2.656 5.976 -9.840 1.00 2.10 C ATOM 247 O ASN A 17 3.723 5.356 -9.894 1.00 2.90 O ATOM 248 CB ASN A 17 3.226 6.742 -7.436 1.00 2.24 C ATOM 249 CG ASN A 17 4.342 7.691 -7.840 1.00 2.89 C ATOM 250 OD1 ASN A 17 4.198 8.559 -8.694 1.00 3.66 O ATOM 251 ND2 ASN A 17 5.476 7.580 -7.194 1.00 3.28 N ATOM 0 H ASN A 17 1.477 4.858 -7.538 1.00 1.58 H new ATOM 0 HA ASN A 17 1.778 7.566 -8.751 1.00 1.89 H new ATOM 0 HB2 ASN A 17 2.760 7.111 -6.523 1.00 2.24 H new ATOM 0 HB3 ASN A 17 3.656 5.768 -7.203 1.00 2.24 H new ATOM 0 HD21 ASN A 17 6.245 8.218 -7.400 1.00 3.28 H new ATOM 0 HD22 ASN A 17 5.590 6.856 -6.485 1.00 3.28 H new ATOM 258 N GLY A 18 1.842 6.096 -10.894 1.00 2.19 N ATOM 259 CA GLY A 18 2.106 5.530 -12.219 1.00 2.42 C ATOM 260 C GLY A 18 2.326 4.016 -12.168 1.00 2.26 C ATOM 261 O GLY A 18 1.439 3.263 -11.763 1.00 2.90 O ATOM 0 H GLY A 18 0.958 6.603 -10.847 1.00 2.19 H new ATOM 0 HA2 GLY A 18 1.268 5.752 -12.880 1.00 2.42 H new ATOM 0 HA3 GLY A 18 2.986 6.009 -12.648 1.00 2.42 H new ATOM 265 N ALA A 19 3.530 3.564 -12.524 1.00 2.00 N ATOM 266 CA ALA A 19 3.931 2.153 -12.545 1.00 1.96 C ATOM 267 C ALA A 19 4.074 1.483 -11.153 1.00 1.60 C ATOM 268 O ALA A 19 4.594 0.366 -11.054 1.00 1.84 O ATOM 269 CB ALA A 19 5.220 2.052 -13.372 1.00 2.33 C ATOM 0 H ALA A 19 4.280 4.191 -12.816 1.00 2.00 H new ATOM 0 HA ALA A 19 3.122 1.583 -13.003 1.00 1.96 H new ATOM 0 HB1 ALA A 19 5.548 1.013 -13.409 1.00 2.33 H new ATOM 0 HB2 ALA A 19 5.032 2.409 -14.384 1.00 2.33 H new ATOM 0 HB3 ALA A 19 5.997 2.662 -12.911 1.00 2.33 H new ATOM 275 N LYS A 20 3.650 2.141 -10.065 1.00 1.61 N ATOM 276 CA LYS A 20 3.697 1.626 -8.686 1.00 1.44 C ATOM 277 C LYS A 20 2.368 1.848 -7.969 1.00 1.36 C ATOM 278 O LYS A 20 1.928 2.985 -7.806 1.00 1.80 O ATOM 279 CB LYS A 20 4.836 2.302 -7.905 1.00 1.86 C ATOM 280 CG LYS A 20 6.216 1.935 -8.461 1.00 2.24 C ATOM 281 CD LYS A 20 7.318 2.758 -7.793 1.00 2.78 C ATOM 282 CE LYS A 20 8.680 2.370 -8.374 1.00 3.27 C ATOM 283 NZ LYS A 20 9.746 3.249 -7.849 1.00 4.30 N ATOM 0 H LYS A 20 3.251 3.078 -10.121 1.00 1.61 H new ATOM 0 HA LYS A 20 3.883 0.553 -8.733 1.00 1.44 H new ATOM 0 HB2 LYS A 20 4.707 3.384 -7.942 1.00 1.86 H new ATOM 0 HB3 LYS A 20 4.779 2.009 -6.857 1.00 1.86 H new ATOM 0 HG2 LYS A 20 6.404 0.873 -8.302 1.00 2.24 H new ATOM 0 HG3 LYS A 20 6.234 2.104 -9.538 1.00 2.24 H new ATOM 0 HD2 LYS A 20 7.136 3.821 -7.949 1.00 2.78 H new ATOM 0 HD3 LYS A 20 7.310 2.588 -6.716 1.00 2.78 H new ATOM 0 HE2 LYS A 20 8.904 1.332 -8.126 1.00 3.27 H new ATOM 0 HE3 LYS A 20 8.649 2.438 -9.461 1.00 3.27 H new ATOM 0 HZ1 LYS A 20 10.660 2.967 -8.257 1.00 4.30 H new ATOM 0 HZ2 LYS A 20 9.541 4.235 -8.107 1.00 4.30 H new ATOM 0 HZ3 LYS A 20 9.788 3.164 -6.813 1.00 4.30 H new ATOM 297 N ARG A 21 1.768 0.759 -7.489 1.00 1.04 N ATOM 298 CA ARG A 21 0.626 0.742 -6.558 1.00 0.96 C ATOM 299 C ARG A 21 0.934 -0.170 -5.366 1.00 0.76 C ATOM 300 O ARG A 21 2.080 -0.588 -5.208 1.00 1.04 O ATOM 301 CB ARG A 21 -0.669 0.397 -7.319 1.00 1.19 C ATOM 302 CG ARG A 21 -0.857 -1.089 -7.634 1.00 1.16 C ATOM 303 CD ARG A 21 -2.063 -1.307 -8.543 1.00 1.69 C ATOM 304 NE ARG A 21 -2.344 -2.747 -8.681 1.00 3.03 N ATOM 305 CZ ARG A 21 -3.540 -3.302 -8.652 1.00 4.20 C ATOM 306 NH1 ARG A 21 -4.635 -2.603 -8.716 1.00 4.44 N ATOM 307 NH2 ARG A 21 -3.655 -4.588 -8.548 1.00 5.68 N ATOM 0 H ARG A 21 2.074 -0.180 -7.746 1.00 1.04 H new ATOM 0 HA ARG A 21 0.460 1.731 -6.132 1.00 0.96 H new ATOM 0 HB2 ARG A 21 -1.521 0.739 -6.731 1.00 1.19 H new ATOM 0 HB3 ARG A 21 -0.683 0.956 -8.255 1.00 1.19 H new ATOM 0 HG2 ARG A 21 0.040 -1.479 -8.115 1.00 1.16 H new ATOM 0 HG3 ARG A 21 -0.990 -1.647 -6.707 1.00 1.16 H new ATOM 0 HD2 ARG A 21 -2.934 -0.797 -8.132 1.00 1.69 H new ATOM 0 HD3 ARG A 21 -1.872 -0.871 -9.524 1.00 1.69 H new ATOM 0 HE ARG A 21 -1.545 -3.368 -8.810 1.00 3.03 H new ATOM 0 HH11 ARG A 21 -4.588 -1.587 -8.792 1.00 4.44 H new ATOM 0 HH12 ARG A 21 -5.541 -3.071 -8.690 1.00 4.44 H new ATOM 0 HH21 ARG A 21 -2.821 -5.171 -8.489 1.00 5.68 H new ATOM 0 HH22 ARG A 21 -4.580 -5.017 -8.526 1.00 5.68 H new ATOM 321 N CYS A 22 -0.065 -0.512 -4.559 1.00 0.68 N ATOM 322 CA CYS A 22 -0.016 -1.679 -3.681 1.00 0.58 C ATOM 323 C CYS A 22 -0.005 -2.997 -4.514 1.00 0.76 C ATOM 324 O CYS A 22 0.679 -3.063 -5.542 1.00 1.66 O ATOM 325 CB CYS A 22 -1.146 -1.498 -2.664 1.00 0.65 C ATOM 326 SG CYS A 22 -0.916 0.083 -1.808 1.00 0.70 S ATOM 0 H CYS A 22 -0.936 0.014 -4.494 1.00 0.68 H new ATOM 0 HA CYS A 22 0.909 -1.766 -3.111 1.00 0.58 H new ATOM 0 HB2 CYS A 22 -2.113 -1.517 -3.167 1.00 0.65 H new ATOM 0 HB3 CYS A 22 -1.143 -2.319 -1.947 1.00 0.65 H new ATOM 0 HG CYS A 22 -1.871 0.251 -0.942 1.00 0.70 H new ATOM 331 N GLY A 23 -0.675 -4.076 -4.088 1.00 1.80 N ATOM 332 CA GLY A 23 -0.883 -5.334 -4.855 1.00 2.29 C ATOM 333 C GLY A 23 0.352 -6.229 -5.110 1.00 2.60 C ATOM 334 O GLY A 23 0.239 -7.442 -5.287 1.00 3.38 O ATOM 0 H GLY A 23 -1.108 -4.108 -3.165 1.00 1.80 H new ATOM 0 HA2 GLY A 23 -1.627 -5.930 -4.327 1.00 2.29 H new ATOM 0 HA3 GLY A 23 -1.313 -5.071 -5.822 1.00 2.29 H new ATOM 338 N THR A 24 1.536 -5.624 -5.093 1.00 2.45 N ATOM 339 CA THR A 24 2.895 -6.196 -5.080 1.00 3.23 C ATOM 340 C THR A 24 3.912 -5.150 -4.575 1.00 2.93 C ATOM 341 O THR A 24 4.924 -5.508 -3.970 1.00 4.10 O ATOM 342 CB THR A 24 3.281 -6.714 -6.480 1.00 3.86 C ATOM 343 OG1 THR A 24 4.572 -7.277 -6.454 1.00 4.98 O ATOM 344 CG2 THR A 24 3.270 -5.654 -7.585 1.00 3.00 C ATOM 0 H THR A 24 1.580 -4.605 -5.087 1.00 2.45 H new ATOM 0 HA THR A 24 2.910 -7.044 -4.395 1.00 3.23 H new ATOM 0 HB THR A 24 2.511 -7.448 -6.719 1.00 3.86 H new ATOM 0 HG1 THR A 24 4.805 -7.603 -7.348 1.00 4.98 H new ATOM 0 HG21 THR A 24 3.554 -6.113 -8.532 1.00 3.00 H new ATOM 0 HG22 THR A 24 2.270 -5.230 -7.673 1.00 3.00 H new ATOM 0 HG23 THR A 24 3.978 -4.863 -7.338 1.00 3.00 H new ATOM 352 N CYS A 25 3.596 -3.856 -4.774 1.00 1.82 N ATOM 353 CA CYS A 25 4.323 -2.655 -4.338 1.00 1.66 C ATOM 354 C CYS A 25 5.845 -2.769 -4.469 1.00 1.80 C ATOM 355 O CYS A 25 6.345 -3.262 -5.485 1.00 3.04 O ATOM 356 CB CYS A 25 3.769 -2.163 -2.978 1.00 1.26 C ATOM 357 SG CYS A 25 4.615 -2.459 -1.407 1.00 0.81 S ATOM 0 H CYS A 25 2.752 -3.606 -5.289 1.00 1.82 H new ATOM 0 HA CYS A 25 4.123 -1.844 -5.039 1.00 1.66 H new ATOM 0 HB2 CYS A 25 3.647 -1.083 -3.066 1.00 1.26 H new ATOM 0 HB3 CYS A 25 2.771 -2.589 -2.878 1.00 1.26 H new ATOM 0 HG CYS A 25 3.926 -1.934 -0.437 1.00 0.81 H new ATOM 362 N ARG A 26 6.587 -2.297 -3.468 1.00 1.60 N ATOM 363 CA ARG A 26 7.978 -2.705 -3.226 1.00 2.13 C ATOM 364 C ARG A 26 8.050 -3.990 -2.387 1.00 2.04 C ATOM 365 O ARG A 26 9.085 -4.655 -2.400 1.00 2.73 O ATOM 366 CB ARG A 26 8.730 -1.528 -2.575 1.00 2.70 C ATOM 367 CG ARG A 26 10.225 -1.782 -2.318 1.00 3.00 C ATOM 368 CD ARG A 26 10.984 -2.147 -3.597 1.00 3.43 C ATOM 369 NE ARG A 26 12.370 -2.532 -3.306 1.00 3.78 N ATOM 370 CZ ARG A 26 12.807 -3.746 -3.042 1.00 3.61 C ATOM 371 NH1 ARG A 26 12.020 -4.771 -2.869 1.00 3.42 N ATOM 372 NH2 ARG A 26 14.087 -3.935 -2.963 1.00 4.46 N ATOM 0 H ARG A 26 6.240 -1.614 -2.794 1.00 1.60 H new ATOM 0 HA ARG A 26 8.462 -2.946 -4.172 1.00 2.13 H new ATOM 0 HB2 ARG A 26 8.629 -0.652 -3.216 1.00 2.70 H new ATOM 0 HB3 ARG A 26 8.248 -1.287 -1.627 1.00 2.70 H new ATOM 0 HG2 ARG A 26 10.671 -0.891 -1.876 1.00 3.00 H new ATOM 0 HG3 ARG A 26 10.334 -2.587 -1.592 1.00 3.00 H new ATOM 0 HD2 ARG A 26 10.475 -2.968 -4.102 1.00 3.43 H new ATOM 0 HD3 ARG A 26 10.977 -1.298 -4.281 1.00 3.43 H new ATOM 0 HE ARG A 26 13.064 -1.785 -3.308 1.00 3.78 H new ATOM 0 HH11 ARG A 26 11.009 -4.655 -2.936 1.00 3.42 H new ATOM 0 HH12 ARG A 26 12.415 -5.689 -2.667 1.00 3.42 H new ATOM 0 HH21 ARG A 26 14.728 -3.154 -3.104 1.00 4.46 H new ATOM 0 HH22 ARG A 26 14.454 -4.865 -2.760 1.00 4.46 H new ATOM 386 N GLN A 27 6.965 -4.322 -1.677 1.00 1.61 N ATOM 387 CA GLN A 27 6.840 -5.466 -0.774 1.00 2.05 C ATOM 388 C GLN A 27 5.426 -6.086 -0.757 1.00 1.94 C ATOM 389 O GLN A 27 5.293 -7.274 -1.068 1.00 3.11 O ATOM 390 CB GLN A 27 7.233 -5.021 0.648 1.00 2.43 C ATOM 391 CG GLN A 27 8.745 -4.957 0.914 1.00 3.55 C ATOM 392 CD GLN A 27 9.470 -6.268 0.622 1.00 4.01 C ATOM 393 OE1 GLN A 27 10.506 -6.301 -0.029 1.00 5.01 O ATOM 394 NE2 GLN A 27 8.976 -7.393 1.081 1.00 4.10 N ATOM 0 H GLN A 27 6.108 -3.770 -1.721 1.00 1.61 H new ATOM 0 HA GLN A 27 7.509 -6.244 -1.142 1.00 2.05 H new ATOM 0 HB2 GLN A 27 6.804 -4.037 0.836 1.00 2.43 H new ATOM 0 HB3 GLN A 27 6.782 -5.707 1.365 1.00 2.43 H new ATOM 0 HG2 GLN A 27 9.180 -4.166 0.303 1.00 3.55 H new ATOM 0 HG3 GLN A 27 8.911 -4.683 1.956 1.00 3.55 H new ATOM 0 HE21 GLN A 27 8.114 -7.387 1.626 1.00 4.10 H new ATOM 0 HE22 GLN A 27 9.454 -8.274 0.893 1.00 4.10 H new ATOM 403 N PHE A 28 4.387 -5.308 -0.409 1.00 1.23 N ATOM 404 CA PHE A 28 2.993 -5.757 -0.199 1.00 1.10 C ATOM 405 C PHE A 28 2.845 -6.952 0.787 1.00 1.27 C ATOM 406 O PHE A 28 3.814 -7.381 1.418 1.00 1.93 O ATOM 407 CB PHE A 28 2.370 -5.972 -1.593 1.00 1.08 C ATOM 408 CG PHE A 28 0.913 -6.389 -1.670 1.00 0.96 C ATOM 409 CD1 PHE A 28 -0.103 -5.502 -1.268 1.00 1.76 C ATOM 410 CD2 PHE A 28 0.569 -7.657 -2.178 1.00 2.02 C ATOM 411 CE1 PHE A 28 -1.454 -5.867 -1.401 1.00 1.78 C ATOM 412 CE2 PHE A 28 -0.782 -8.019 -2.313 1.00 2.20 C ATOM 413 CZ PHE A 28 -1.793 -7.126 -1.924 1.00 1.31 C ATOM 0 H PHE A 28 4.497 -4.305 -0.259 1.00 1.23 H new ATOM 0 HA PHE A 28 2.428 -4.987 0.327 1.00 1.10 H new ATOM 0 HB2 PHE A 28 2.481 -5.044 -2.154 1.00 1.08 H new ATOM 0 HB3 PHE A 28 2.961 -6.729 -2.109 1.00 1.08 H new ATOM 0 HD1 PHE A 28 0.156 -4.538 -0.856 1.00 1.76 H new ATOM 0 HD2 PHE A 28 1.345 -8.352 -2.464 1.00 2.02 H new ATOM 0 HE1 PHE A 28 -2.231 -5.180 -1.101 1.00 1.78 H new ATOM 0 HE2 PHE A 28 -1.043 -8.986 -2.717 1.00 2.20 H new ATOM 0 HZ PHE A 28 -2.831 -7.407 -2.027 1.00 1.31 H new ATOM 423 N ARG A 29 1.620 -7.465 0.984 1.00 1.05 N ATOM 424 CA ARG A 29 1.329 -8.697 1.746 1.00 1.11 C ATOM 425 C ARG A 29 0.090 -9.401 1.150 1.00 1.11 C ATOM 426 O ARG A 29 -1.030 -8.943 1.369 1.00 1.13 O ATOM 427 CB ARG A 29 1.154 -8.322 3.229 1.00 1.12 C ATOM 428 CG ARG A 29 0.812 -9.510 4.140 1.00 1.24 C ATOM 429 CD ARG A 29 0.731 -9.059 5.604 1.00 2.45 C ATOM 430 NE ARG A 29 2.068 -8.937 6.212 1.00 3.60 N ATOM 431 CZ ARG A 29 2.418 -8.226 7.267 1.00 5.27 C ATOM 432 NH1 ARG A 29 1.599 -7.454 7.917 1.00 6.30 N ATOM 433 NH2 ARG A 29 3.654 -8.282 7.653 1.00 6.50 N ATOM 0 H ARG A 29 0.780 -7.025 0.609 1.00 1.05 H new ATOM 0 HA ARG A 29 2.152 -9.408 1.675 1.00 1.11 H new ATOM 0 HB2 ARG A 29 2.073 -7.857 3.586 1.00 1.12 H new ATOM 0 HB3 ARG A 29 0.365 -7.575 3.313 1.00 1.12 H new ATOM 0 HG2 ARG A 29 -0.139 -9.948 3.835 1.00 1.24 H new ATOM 0 HG3 ARG A 29 1.569 -10.287 4.034 1.00 1.24 H new ATOM 0 HD2 ARG A 29 0.216 -8.100 5.661 1.00 2.45 H new ATOM 0 HD3 ARG A 29 0.137 -9.774 6.173 1.00 2.45 H new ATOM 0 HE ARG A 29 2.814 -9.467 5.762 1.00 3.60 H new ATOM 0 HH11 ARG A 29 0.627 -7.374 7.618 1.00 6.30 H new ATOM 0 HH12 ARG A 29 1.928 -6.928 8.727 1.00 6.30 H new ATOM 0 HH21 ARG A 29 4.321 -8.863 7.145 1.00 6.50 H new ATOM 0 HH22 ARG A 29 3.960 -7.745 8.465 1.00 6.50 H new ATOM 447 N PRO A 30 0.237 -10.488 0.375 1.00 1.21 N ATOM 448 CA PRO A 30 -0.894 -11.096 -0.331 1.00 1.26 C ATOM 449 C PRO A 30 -1.911 -11.800 0.599 1.00 1.22 C ATOM 450 O PRO A 30 -1.568 -12.150 1.734 1.00 1.26 O ATOM 451 CB PRO A 30 -0.256 -12.053 -1.345 1.00 1.46 C ATOM 452 CG PRO A 30 1.084 -12.426 -0.713 1.00 1.77 C ATOM 453 CD PRO A 30 1.486 -11.149 0.020 1.00 1.40 C ATOM 0 HA PRO A 30 -1.504 -10.333 -0.815 1.00 1.26 H new ATOM 0 HB2 PRO A 30 -0.878 -12.933 -1.509 1.00 1.46 H new ATOM 0 HB3 PRO A 30 -0.120 -11.574 -2.315 1.00 1.46 H new ATOM 0 HG2 PRO A 30 0.987 -13.270 -0.030 1.00 1.77 H new ATOM 0 HG3 PRO A 30 1.820 -12.708 -1.465 1.00 1.77 H new ATOM 0 HD2 PRO A 30 2.075 -11.377 0.909 1.00 1.40 H new ATOM 0 HD3 PRO A 30 2.100 -10.510 -0.615 1.00 1.40 H new ATOM 461 N PRO A 31 -3.158 -12.044 0.127 1.00 1.27 N ATOM 462 CA PRO A 31 -3.697 -11.660 -1.191 1.00 1.42 C ATOM 463 C PRO A 31 -4.128 -10.186 -1.329 1.00 1.32 C ATOM 464 O PRO A 31 -4.023 -9.633 -2.426 1.00 1.53 O ATOM 465 CB PRO A 31 -4.905 -12.579 -1.429 1.00 1.61 C ATOM 466 CG PRO A 31 -4.723 -13.726 -0.440 1.00 2.04 C ATOM 467 CD PRO A 31 -4.036 -13.034 0.733 1.00 1.37 C ATOM 0 HA PRO A 31 -2.902 -11.771 -1.928 1.00 1.42 H new ATOM 0 HB2 PRO A 31 -5.843 -12.052 -1.255 1.00 1.61 H new ATOM 0 HB3 PRO A 31 -4.929 -12.943 -2.456 1.00 1.61 H new ATOM 0 HG2 PRO A 31 -5.676 -14.169 -0.150 1.00 2.04 H new ATOM 0 HG3 PRO A 31 -4.112 -14.528 -0.854 1.00 2.04 H new ATOM 0 HD2 PRO A 31 -4.764 -12.564 1.394 1.00 1.37 H new ATOM 0 HD3 PRO A 31 -3.471 -13.746 1.335 1.00 1.37 H new ATOM 475 N SER A 32 -4.596 -9.564 -0.239 1.00 1.09 N ATOM 476 CA SER A 32 -5.227 -8.226 -0.191 1.00 1.11 C ATOM 477 C SER A 32 -4.891 -7.466 1.107 1.00 0.90 C ATOM 478 O SER A 32 -5.724 -6.736 1.648 1.00 0.95 O ATOM 479 CB SER A 32 -6.756 -8.334 -0.334 1.00 1.34 C ATOM 480 OG SER A 32 -7.142 -8.987 -1.529 1.00 2.46 O ATOM 0 H SER A 32 -4.545 -9.997 0.683 1.00 1.09 H new ATOM 0 HA SER A 32 -4.819 -7.663 -1.030 1.00 1.11 H new ATOM 0 HB2 SER A 32 -7.160 -8.877 0.520 1.00 1.34 H new ATOM 0 HB3 SER A 32 -7.192 -7.335 -0.312 1.00 1.34 H new ATOM 0 HG SER A 32 -8.120 -9.034 -1.575 1.00 2.46 H new ATOM 486 N SER A 33 -3.686 -7.654 1.647 1.00 0.75 N ATOM 487 CA SER A 33 -3.197 -7.045 2.893 1.00 0.63 C ATOM 488 C SER A 33 -1.958 -6.174 2.630 1.00 0.53 C ATOM 489 O SER A 33 -1.454 -6.108 1.513 1.00 0.60 O ATOM 490 CB SER A 33 -2.890 -8.150 3.910 1.00 0.74 C ATOM 491 OG SER A 33 -4.065 -8.857 4.271 1.00 0.92 O ATOM 0 H SER A 33 -2.991 -8.261 1.212 1.00 0.75 H new ATOM 0 HA SER A 33 -3.970 -6.393 3.300 1.00 0.63 H new ATOM 0 HB2 SER A 33 -2.161 -8.842 3.489 1.00 0.74 H new ATOM 0 HB3 SER A 33 -2.438 -7.713 4.800 1.00 0.74 H new ATOM 0 HG SER A 33 -3.840 -9.557 4.919 1.00 0.92 H new ATOM 497 N CYS A 34 -1.443 -5.478 3.643 1.00 0.57 N ATOM 498 CA CYS A 34 -0.186 -4.733 3.540 1.00 0.62 C ATOM 499 C CYS A 34 0.756 -5.038 4.709 1.00 0.89 C ATOM 500 O CYS A 34 0.316 -5.335 5.819 1.00 1.24 O ATOM 501 CB CYS A 34 -0.507 -3.246 3.396 1.00 0.61 C ATOM 502 SG CYS A 34 0.999 -2.299 3.509 1.00 0.78 S ATOM 0 H CYS A 34 -1.885 -5.414 4.560 1.00 0.57 H new ATOM 0 HA CYS A 34 0.359 -5.052 2.652 1.00 0.62 H new ATOM 0 HB2 CYS A 34 -0.995 -3.059 2.440 1.00 0.61 H new ATOM 0 HB3 CYS A 34 -1.203 -2.936 4.175 1.00 0.61 H new ATOM 0 HG CYS A 34 0.786 -1.092 3.075 1.00 0.78 H new ATOM 507 N ILE A 35 2.060 -4.945 4.451 1.00 1.21 N ATOM 508 CA ILE A 35 3.138 -5.058 5.445 1.00 1.67 C ATOM 509 C ILE A 35 3.356 -3.759 6.253 1.00 1.63 C ATOM 510 O ILE A 35 4.069 -3.744 7.259 1.00 2.20 O ATOM 511 CB ILE A 35 4.409 -5.574 4.730 1.00 2.14 C ATOM 512 CG1 ILE A 35 5.520 -5.884 5.747 1.00 3.05 C ATOM 513 CG2 ILE A 35 4.912 -4.616 3.638 1.00 4.08 C ATOM 514 CD1 ILE A 35 6.564 -6.889 5.250 1.00 3.37 C ATOM 0 H ILE A 35 2.413 -4.782 3.508 1.00 1.21 H new ATOM 0 HA ILE A 35 2.853 -5.782 6.208 1.00 1.67 H new ATOM 0 HB ILE A 35 4.130 -6.498 4.224 1.00 2.14 H new ATOM 0 HG12 ILE A 35 6.024 -4.955 6.012 1.00 3.05 H new ATOM 0 HG13 ILE A 35 5.065 -6.271 6.659 1.00 3.05 H new ATOM 0 HG21 ILE A 35 5.805 -5.032 3.172 1.00 4.08 H new ATOM 0 HG22 ILE A 35 4.137 -4.486 2.883 1.00 4.08 H new ATOM 0 HG23 ILE A 35 5.151 -3.650 4.083 1.00 4.08 H new ATOM 0 HD11 ILE A 35 7.311 -7.052 6.027 1.00 3.37 H new ATOM 0 HD12 ILE A 35 6.075 -7.834 5.013 1.00 3.37 H new ATOM 0 HD13 ILE A 35 7.049 -6.497 4.356 1.00 3.37 H new ATOM 526 N THR A 36 2.704 -2.678 5.819 1.00 1.31 N ATOM 527 CA THR A 36 2.916 -1.297 6.266 1.00 1.50 C ATOM 528 C THR A 36 1.633 -0.624 6.755 1.00 1.56 C ATOM 529 O THR A 36 1.726 0.307 7.551 1.00 1.92 O ATOM 530 CB THR A 36 3.477 -0.450 5.109 1.00 1.56 C ATOM 531 OG1 THR A 36 4.432 -1.177 4.379 1.00 1.78 O ATOM 532 CG2 THR A 36 4.191 0.824 5.548 1.00 2.15 C ATOM 0 H THR A 36 1.975 -2.745 5.109 1.00 1.31 H new ATOM 0 HA THR A 36 3.617 -1.352 7.099 1.00 1.50 H new ATOM 0 HB THR A 36 2.595 -0.189 4.524 1.00 1.56 H new ATOM 0 HG1 THR A 36 4.222 -1.126 3.423 1.00 1.78 H new ATOM 0 HG21 THR A 36 4.554 1.359 4.670 1.00 2.15 H new ATOM 0 HG22 THR A 36 3.497 1.459 6.098 1.00 2.15 H new ATOM 0 HG23 THR A 36 5.033 0.566 6.190 1.00 2.15 H new ATOM 540 N VAL A 37 0.441 -1.053 6.307 1.00 1.36 N ATOM 541 CA VAL A 37 -0.852 -0.384 6.590 1.00 1.43 C ATOM 542 C VAL A 37 -1.981 -1.348 7.009 1.00 1.39 C ATOM 543 O VAL A 37 -1.857 -2.570 6.880 1.00 1.26 O ATOM 544 CB VAL A 37 -1.285 0.560 5.443 1.00 1.47 C ATOM 545 CG1 VAL A 37 -0.131 1.412 4.897 1.00 2.77 C ATOM 546 CG2 VAL A 37 -1.930 -0.127 4.241 1.00 2.03 C ATOM 0 H VAL A 37 0.341 -1.887 5.728 1.00 1.36 H new ATOM 0 HA VAL A 37 -0.666 0.235 7.468 1.00 1.43 H new ATOM 0 HB VAL A 37 -2.034 1.180 5.936 1.00 1.47 H new ATOM 0 HG11 VAL A 37 -0.499 2.052 4.095 1.00 2.77 H new ATOM 0 HG12 VAL A 37 0.275 2.030 5.698 1.00 2.77 H new ATOM 0 HG13 VAL A 37 0.651 0.759 4.510 1.00 2.77 H new ATOM 0 HG21 VAL A 37 -2.197 0.621 3.494 1.00 2.03 H new ATOM 0 HG22 VAL A 37 -1.227 -0.838 3.807 1.00 2.03 H new ATOM 0 HG23 VAL A 37 -2.828 -0.655 4.562 1.00 2.03 H new ATOM 556 N GLU A 38 -3.076 -0.800 7.550 1.00 1.65 N ATOM 557 CA GLU A 38 -4.246 -1.536 8.061 1.00 1.76 C ATOM 558 C GLU A 38 -4.854 -2.486 7.015 1.00 1.42 C ATOM 559 O GLU A 38 -5.222 -2.070 5.913 1.00 1.66 O ATOM 560 CB GLU A 38 -5.301 -0.536 8.569 1.00 2.53 C ATOM 561 CG GLU A 38 -6.471 -1.189 9.329 1.00 2.82 C ATOM 562 CD GLU A 38 -7.489 -0.148 9.828 1.00 4.12 C ATOM 563 OE1 GLU A 38 -8.388 0.254 9.046 1.00 5.66 O ATOM 564 OE2 GLU A 38 -7.402 0.293 11.006 1.00 4.12 O ATOM 0 H GLU A 38 -3.178 0.210 7.649 1.00 1.65 H new ATOM 0 HA GLU A 38 -3.907 -2.164 8.885 1.00 1.76 H new ATOM 0 HB2 GLU A 38 -4.815 0.187 9.224 1.00 2.53 H new ATOM 0 HB3 GLU A 38 -5.698 0.020 7.720 1.00 2.53 H new ATOM 0 HG2 GLU A 38 -6.973 -1.903 8.676 1.00 2.82 H new ATOM 0 HG3 GLU A 38 -6.083 -1.752 10.178 1.00 2.82 H new ATOM 571 N SER A 39 -4.966 -3.764 7.376 1.00 1.19 N ATOM 572 CA SER A 39 -5.323 -4.876 6.486 1.00 1.31 C ATOM 573 C SER A 39 -6.660 -5.539 6.873 1.00 1.95 C ATOM 574 O SER A 39 -6.897 -5.721 8.072 1.00 2.32 O ATOM 575 CB SER A 39 -4.212 -5.926 6.551 1.00 1.63 C ATOM 576 OG SER A 39 -2.970 -5.368 6.146 1.00 2.63 O ATOM 0 H SER A 39 -4.804 -4.069 8.336 1.00 1.19 H new ATOM 0 HA SER A 39 -5.437 -4.474 5.479 1.00 1.31 H new ATOM 0 HB2 SER A 39 -4.129 -6.312 7.567 1.00 1.63 H new ATOM 0 HB3 SER A 39 -4.464 -6.770 5.909 1.00 1.63 H new ATOM 0 HG SER A 39 -2.848 -4.495 6.574 1.00 2.63 H new ATOM 582 N PRO A 40 -7.502 -5.978 5.910 1.00 2.29 N ATOM 583 CA PRO A 40 -7.336 -5.880 4.449 1.00 2.03 C ATOM 584 C PRO A 40 -7.366 -4.445 3.889 1.00 1.69 C ATOM 585 O PRO A 40 -7.962 -3.545 4.491 1.00 1.99 O ATOM 586 CB PRO A 40 -8.459 -6.732 3.840 1.00 2.68 C ATOM 587 CG PRO A 40 -8.811 -7.714 4.955 1.00 3.84 C ATOM 588 CD PRO A 40 -8.626 -6.858 6.205 1.00 3.20 C ATOM 0 HA PRO A 40 -6.341 -6.237 4.182 1.00 2.03 H new ATOM 0 HB2 PRO A 40 -9.317 -6.122 3.558 1.00 2.68 H new ATOM 0 HB3 PRO A 40 -8.126 -7.250 2.940 1.00 2.68 H new ATOM 0 HG2 PRO A 40 -9.831 -8.086 4.863 1.00 3.84 H new ATOM 0 HG3 PRO A 40 -8.153 -8.583 4.955 1.00 3.84 H new ATOM 0 HD2 PRO A 40 -9.526 -6.285 6.425 1.00 3.20 H new ATOM 0 HD3 PRO A 40 -8.421 -7.477 7.078 1.00 3.20 H new ATOM 596 N ILE A 41 -6.712 -4.246 2.739 1.00 1.33 N ATOM 597 CA ILE A 41 -6.397 -2.944 2.125 1.00 1.19 C ATOM 598 C ILE A 41 -6.812 -2.874 0.645 1.00 1.15 C ATOM 599 O ILE A 41 -6.961 -3.893 -0.038 1.00 1.17 O ATOM 600 CB ILE A 41 -4.885 -2.636 2.307 1.00 1.06 C ATOM 601 CG1 ILE A 41 -4.447 -1.191 1.970 1.00 1.68 C ATOM 602 CG2 ILE A 41 -4.015 -3.583 1.462 1.00 1.45 C ATOM 603 CD1 ILE A 41 -5.184 -0.093 2.746 1.00 3.04 C ATOM 0 H ILE A 41 -6.369 -5.027 2.180 1.00 1.33 H new ATOM 0 HA ILE A 41 -6.982 -2.180 2.636 1.00 1.19 H new ATOM 0 HB ILE A 41 -4.734 -2.782 3.377 1.00 1.06 H new ATOM 0 HG12 ILE A 41 -3.378 -1.097 2.163 1.00 1.68 H new ATOM 0 HG13 ILE A 41 -4.594 -1.022 0.903 1.00 1.68 H new ATOM 0 HG21 ILE A 41 -2.963 -3.341 1.612 1.00 1.45 H new ATOM 0 HG22 ILE A 41 -4.197 -4.614 1.767 1.00 1.45 H new ATOM 0 HG23 ILE A 41 -4.268 -3.466 0.408 1.00 1.45 H new ATOM 0 HD11 ILE A 41 -4.808 0.883 2.441 1.00 3.04 H new ATOM 0 HD12 ILE A 41 -6.252 -0.153 2.535 1.00 3.04 H new ATOM 0 HD13 ILE A 41 -5.017 -0.228 3.815 1.00 3.04 H new ATOM 615 N SER A 42 -6.932 -1.650 0.127 1.00 1.29 N ATOM 616 CA SER A 42 -7.126 -1.374 -1.297 1.00 1.33 C ATOM 617 C SER A 42 -5.848 -1.624 -2.100 1.00 1.25 C ATOM 618 O SER A 42 -4.780 -1.132 -1.744 1.00 1.35 O ATOM 619 CB SER A 42 -7.567 0.082 -1.487 1.00 1.52 C ATOM 620 OG SER A 42 -8.725 0.108 -2.295 1.00 2.14 O ATOM 0 H SER A 42 -6.896 -0.806 0.698 1.00 1.29 H new ATOM 0 HA SER A 42 -7.897 -2.051 -1.664 1.00 1.33 H new ATOM 0 HB2 SER A 42 -7.771 0.543 -0.521 1.00 1.52 H new ATOM 0 HB3 SER A 42 -6.769 0.660 -1.953 1.00 1.52 H new ATOM 0 HG SER A 42 -9.015 1.035 -2.421 1.00 2.14 H new ATOM 626 N GLU A 43 -5.942 -2.322 -3.230 1.00 1.32 N ATOM 627 CA GLU A 43 -4.774 -2.622 -4.070 1.00 1.46 C ATOM 628 C GLU A 43 -4.260 -1.423 -4.896 1.00 1.58 C ATOM 629 O GLU A 43 -3.126 -1.474 -5.369 1.00 1.92 O ATOM 630 CB GLU A 43 -4.999 -3.901 -4.896 1.00 1.89 C ATOM 631 CG GLU A 43 -6.259 -3.882 -5.769 1.00 2.19 C ATOM 632 CD GLU A 43 -6.489 -5.240 -6.442 1.00 2.80 C ATOM 633 OE1 GLU A 43 -6.125 -5.403 -7.631 1.00 3.52 O ATOM 634 OE2 GLU A 43 -7.037 -6.164 -5.794 1.00 3.61 O ATOM 0 H GLU A 43 -6.820 -2.695 -3.591 1.00 1.32 H new ATOM 0 HA GLU A 43 -3.947 -2.826 -3.390 1.00 1.46 H new ATOM 0 HB2 GLU A 43 -4.132 -4.062 -5.536 1.00 1.89 H new ATOM 0 HB3 GLU A 43 -5.056 -4.751 -4.217 1.00 1.89 H new ATOM 0 HG2 GLU A 43 -7.124 -3.625 -5.158 1.00 2.19 H new ATOM 0 HG3 GLU A 43 -6.165 -3.107 -6.530 1.00 2.19 H new ATOM 641 N ASN A 44 -5.011 -0.319 -5.000 1.00 1.60 N ATOM 642 CA ASN A 44 -4.537 0.939 -5.601 1.00 1.94 C ATOM 643 C ASN A 44 -3.965 1.980 -4.602 1.00 2.05 C ATOM 644 O ASN A 44 -3.487 3.028 -5.037 1.00 2.74 O ATOM 645 CB ASN A 44 -5.629 1.513 -6.526 1.00 2.10 C ATOM 646 CG ASN A 44 -6.713 2.340 -5.847 1.00 3.30 C ATOM 647 OD1 ASN A 44 -6.881 2.367 -4.633 1.00 4.74 O ATOM 648 ND2 ASN A 44 -7.480 3.061 -6.629 1.00 3.79 N ATOM 0 H ASN A 44 -5.974 -0.271 -4.667 1.00 1.60 H new ATOM 0 HA ASN A 44 -3.661 0.689 -6.199 1.00 1.94 H new ATOM 0 HB2 ASN A 44 -5.147 2.133 -7.282 1.00 2.10 H new ATOM 0 HB3 ASN A 44 -6.106 0.684 -7.049 1.00 2.10 H new ATOM 0 HD21 ASN A 44 -8.215 3.643 -6.227 1.00 3.79 H new ATOM 0 HD22 ASN A 44 -7.342 3.040 -7.639 1.00 3.79 H new ATOM 655 N GLY A 45 -4.008 1.710 -3.288 1.00 1.78 N ATOM 656 CA GLY A 45 -3.764 2.665 -2.190 1.00 2.03 C ATOM 657 C GLY A 45 -2.307 3.069 -1.905 1.00 1.82 C ATOM 658 O GLY A 45 -1.936 3.176 -0.741 1.00 3.21 O ATOM 0 H GLY A 45 -4.224 0.775 -2.943 1.00 1.78 H new ATOM 0 HA2 GLY A 45 -4.328 3.573 -2.403 1.00 2.03 H new ATOM 0 HA3 GLY A 45 -4.179 2.239 -1.276 1.00 2.03 H new ATOM 662 N TRP A 46 -1.491 3.272 -2.945 1.00 1.51 N ATOM 663 CA TRP A 46 -0.021 3.380 -2.885 1.00 2.16 C ATOM 664 C TRP A 46 0.541 4.281 -1.776 1.00 1.89 C ATOM 665 O TRP A 46 0.067 5.401 -1.572 1.00 2.06 O ATOM 666 CB TRP A 46 0.476 3.943 -4.220 1.00 3.34 C ATOM 667 CG TRP A 46 1.967 4.044 -4.373 1.00 4.55 C ATOM 668 CD1 TRP A 46 2.813 3.014 -4.595 1.00 5.13 C ATOM 669 CD2 TRP A 46 2.823 5.222 -4.222 1.00 5.58 C ATOM 670 NE1 TRP A 46 4.113 3.476 -4.640 1.00 6.35 N ATOM 671 CE2 TRP A 46 4.180 4.832 -4.423 1.00 6.68 C ATOM 672 CE3 TRP A 46 2.595 6.575 -3.894 1.00 5.89 C ATOM 673 CZ2 TRP A 46 5.251 5.736 -4.336 1.00 7.90 C ATOM 674 CZ3 TRP A 46 3.658 7.495 -3.803 1.00 7.17 C ATOM 675 CH2 TRP A 46 4.984 7.080 -4.031 1.00 8.13 C ATOM 0 H TRP A 46 -1.848 3.370 -3.895 1.00 1.51 H new ATOM 0 HA TRP A 46 0.329 2.371 -2.667 1.00 2.16 H new ATOM 0 HB2 TRP A 46 0.089 3.316 -5.024 1.00 3.34 H new ATOM 0 HB3 TRP A 46 0.048 4.936 -4.356 1.00 3.34 H new ATOM 0 HD1 TRP A 46 2.516 1.983 -4.719 1.00 5.13 H new ATOM 0 HE1 TRP A 46 4.925 2.884 -4.813 1.00 6.35 H new ATOM 0 HE3 TRP A 46 1.586 6.912 -3.709 1.00 5.89 H new ATOM 0 HZ2 TRP A 46 6.265 5.402 -4.501 1.00 7.90 H new ATOM 0 HZ3 TRP A 46 3.454 8.527 -3.556 1.00 7.17 H new ATOM 0 HH2 TRP A 46 5.793 7.793 -3.971 1.00 8.13 H new ATOM 686 N CYS A 47 1.644 3.856 -1.150 1.00 1.72 N ATOM 687 CA CYS A 47 2.408 4.651 -0.191 1.00 1.63 C ATOM 688 C CYS A 47 3.895 4.797 -0.571 1.00 1.93 C ATOM 689 O CYS A 47 4.441 4.044 -1.388 1.00 2.33 O ATOM 690 CB CYS A 47 2.218 4.025 1.192 1.00 1.27 C ATOM 691 SG CYS A 47 3.486 2.793 1.514 1.00 1.04 S ATOM 0 H CYS A 47 2.037 2.927 -1.302 1.00 1.72 H new ATOM 0 HA CYS A 47 2.030 5.673 -0.192 1.00 1.63 H new ATOM 0 HB2 CYS A 47 2.257 4.801 1.956 1.00 1.27 H new ATOM 0 HB3 CYS A 47 1.232 3.564 1.255 1.00 1.27 H new ATOM 0 HG CYS A 47 3.087 1.997 2.461 1.00 1.04 H new ATOM 696 N ARG A 48 4.562 5.778 0.060 1.00 1.95 N ATOM 697 CA ARG A 48 5.989 6.101 -0.146 1.00 2.34 C ATOM 698 C ARG A 48 6.908 5.645 0.996 1.00 2.26 C ATOM 699 O ARG A 48 8.125 5.828 0.905 1.00 2.70 O ATOM 700 CB ARG A 48 6.178 7.592 -0.507 1.00 2.83 C ATOM 701 CG ARG A 48 5.765 8.602 0.582 1.00 2.72 C ATOM 702 CD ARG A 48 4.335 9.132 0.403 1.00 2.62 C ATOM 703 NE ARG A 48 4.232 10.139 -0.673 1.00 3.14 N ATOM 704 CZ ARG A 48 3.139 10.759 -1.082 1.00 4.06 C ATOM 705 NH1 ARG A 48 1.948 10.506 -0.627 1.00 4.88 N ATOM 706 NH2 ARG A 48 3.239 11.682 -1.983 1.00 4.97 N ATOM 0 H ARG A 48 4.114 6.386 0.746 1.00 1.95 H new ATOM 0 HA ARG A 48 6.312 5.509 -1.003 1.00 2.34 H new ATOM 0 HB2 ARG A 48 7.227 7.757 -0.751 1.00 2.83 H new ATOM 0 HB3 ARG A 48 5.604 7.804 -1.409 1.00 2.83 H new ATOM 0 HG2 ARG A 48 5.850 8.128 1.560 1.00 2.72 H new ATOM 0 HG3 ARG A 48 6.461 9.441 0.573 1.00 2.72 H new ATOM 0 HD2 ARG A 48 3.668 8.299 0.181 1.00 2.62 H new ATOM 0 HD3 ARG A 48 3.995 9.572 1.341 1.00 2.62 H new ATOM 0 HE ARG A 48 5.099 10.382 -1.152 1.00 3.14 H new ATOM 0 HH11 ARG A 48 1.817 9.792 0.089 1.00 4.88 H new ATOM 0 HH12 ARG A 48 1.145 11.022 -0.986 1.00 4.88 H new ATOM 0 HH21 ARG A 48 4.153 11.922 -2.368 1.00 4.97 H new ATOM 0 HH22 ARG A 48 2.404 12.169 -2.309 1.00 4.97 H new ATOM 720 N LEU A 49 6.352 5.056 2.058 1.00 1.90 N ATOM 721 CA LEU A 49 7.101 4.575 3.230 1.00 2.08 C ATOM 722 C LEU A 49 6.780 3.120 3.611 1.00 2.11 C ATOM 723 O LEU A 49 6.827 2.724 4.780 1.00 3.01 O ATOM 724 CB LEU A 49 7.050 5.618 4.371 1.00 2.80 C ATOM 725 CG LEU A 49 8.437 6.201 4.695 1.00 3.46 C ATOM 726 CD1 LEU A 49 8.299 7.419 5.607 1.00 4.42 C ATOM 727 CD2 LEU A 49 9.342 5.179 5.389 1.00 3.91 C ATOM 0 H LEU A 49 5.347 4.895 2.132 1.00 1.90 H new ATOM 0 HA LEU A 49 8.155 4.498 2.964 1.00 2.08 H new ATOM 0 HB2 LEU A 49 6.375 6.427 4.090 1.00 2.80 H new ATOM 0 HB3 LEU A 49 6.636 5.154 5.266 1.00 2.80 H new ATOM 0 HG LEU A 49 8.890 6.483 3.745 1.00 3.46 H new ATOM 0 HD11 LEU A 49 9.287 7.822 5.828 1.00 4.42 H new ATOM 0 HD12 LEU A 49 7.700 8.181 5.108 1.00 4.42 H new ATOM 0 HD13 LEU A 49 7.811 7.124 6.536 1.00 4.42 H new ATOM 0 HD21 LEU A 49 10.310 5.634 5.599 1.00 3.91 H new ATOM 0 HD22 LEU A 49 8.881 4.860 6.324 1.00 3.91 H new ATOM 0 HD23 LEU A 49 9.480 4.315 4.739 1.00 3.91 H new ATOM 739 N TYR A 50 6.521 2.338 2.561 1.00 1.68 N ATOM 740 CA TYR A 50 6.512 0.879 2.505 1.00 2.03 C ATOM 741 C TYR A 50 7.619 0.240 3.354 1.00 3.17 C ATOM 742 O TYR A 50 8.770 0.694 3.362 1.00 3.64 O ATOM 743 CB TYR A 50 6.642 0.450 1.032 1.00 1.70 C ATOM 744 CG TYR A 50 7.769 1.127 0.260 1.00 2.24 C ATOM 745 CD1 TYR A 50 9.084 0.621 0.314 1.00 3.20 C ATOM 746 CD2 TYR A 50 7.499 2.281 -0.501 1.00 3.18 C ATOM 747 CE1 TYR A 50 10.118 1.264 -0.393 1.00 4.22 C ATOM 748 CE2 TYR A 50 8.527 2.917 -1.224 1.00 4.06 C ATOM 749 CZ TYR A 50 9.840 2.401 -1.178 1.00 4.35 C ATOM 750 OH TYR A 50 10.836 2.986 -1.896 1.00 5.49 O ATOM 0 H TYR A 50 6.294 2.745 1.654 1.00 1.68 H new ATOM 0 HA TYR A 50 5.571 0.527 2.928 1.00 2.03 H new ATOM 0 HB2 TYR A 50 6.794 -0.629 0.996 1.00 1.70 H new ATOM 0 HB3 TYR A 50 5.700 0.656 0.525 1.00 1.70 H new ATOM 0 HD1 TYR A 50 9.298 -0.261 0.899 1.00 3.20 H new ATOM 0 HD2 TYR A 50 6.496 2.681 -0.530 1.00 3.18 H new ATOM 0 HE1 TYR A 50 11.127 0.885 -0.334 1.00 4.22 H new ATOM 0 HE2 TYR A 50 8.311 3.797 -1.812 1.00 4.06 H new ATOM 0 HH TYR A 50 10.478 3.757 -2.383 1.00 5.49 H new