USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 GLN : amide:sc= 0.812 K(o=0.81,f=0.011) USER MOD Set 1.2: A 17 ASN : amide:sc= 0 X(o=0.81,f=0.82) USER MOD Set 2.1: A 6 SER OG : rot 97:sc= 1.22 USER MOD Set 2.2: A 8 LYS NZ :NH3+ -111:sc= 0.491 (180deg=0.199) USER MOD Single : A 7 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.34) USER MOD Single : A 12 TYR OH : rot 30:sc= 0.419 USER MOD Single : A 15 SER OG : rot 21:sc= 1.14 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 147:sc=-0.00557! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 180:sc= -1.49! USER MOD Single : A 27 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.37) 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 180:sc= 1.43 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00337 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.115 K(o=-0.11,f=-2.8!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0.948 USER MOD Single : A 50 TYR OH : rot -16:sc= 0.0843 USER MOD ----------------------------------------------------------------- ATOM 87 N SER A 6 -0.573 2.793 10.476 1.00 3.60 N ATOM 88 CA SER A 6 -1.744 3.133 9.653 1.00 3.40 C ATOM 89 C SER A 6 -1.342 3.629 8.256 1.00 2.60 C ATOM 90 O SER A 6 -0.306 4.270 8.085 1.00 2.33 O ATOM 91 CB SER A 6 -2.692 4.152 10.310 1.00 4.11 C ATOM 92 OG SER A 6 -2.372 4.488 11.646 1.00 4.09 O ATOM 0 HA SER A 6 -2.293 2.196 9.558 1.00 3.40 H new ATOM 0 HB2 SER A 6 -2.693 5.063 9.712 1.00 4.11 H new ATOM 0 HB3 SER A 6 -3.706 3.752 10.284 1.00 4.11 H new ATOM 0 HG SER A 6 -1.853 5.319 11.659 1.00 4.09 H new ATOM 98 N HIS A 7 -2.216 3.442 7.264 1.00 2.44 N ATOM 99 CA HIS A 7 -2.080 3.939 5.878 1.00 1.96 C ATOM 100 C HIS A 7 -1.560 5.391 5.784 1.00 1.66 C ATOM 101 O HIS A 7 -0.618 5.697 5.050 1.00 1.42 O ATOM 102 CB HIS A 7 -3.458 3.781 5.199 1.00 2.47 C ATOM 103 CG HIS A 7 -4.570 4.614 5.798 1.00 3.11 C ATOM 104 ND1 HIS A 7 -4.990 5.863 5.330 1.00 4.66 N ATOM 105 CD2 HIS A 7 -5.275 4.318 6.930 1.00 2.87 C ATOM 106 CE1 HIS A 7 -5.938 6.282 6.187 1.00 4.73 C ATOM 107 NE2 HIS A 7 -6.123 5.376 7.162 1.00 3.66 N ATOM 0 H HIS A 7 -3.079 2.917 7.404 1.00 2.44 H new ATOM 0 HA HIS A 7 -1.319 3.350 5.365 1.00 1.96 H new ATOM 0 HB2 HIS A 7 -3.358 4.041 4.145 1.00 2.47 H new ATOM 0 HB3 HIS A 7 -3.748 2.731 5.242 1.00 2.47 H new ATOM 0 HD2 HIS A 7 -5.184 3.424 7.529 1.00 2.87 H new ATOM 0 HE1 HIS A 7 -6.475 7.215 6.103 1.00 4.73 H new ATOM 0 HE2 HIS A 7 -6.778 5.458 7.939 1.00 3.66 H new ATOM 115 N LYS A 8 -2.120 6.267 6.619 1.00 2.12 N ATOM 116 CA LYS A 8 -1.794 7.699 6.761 1.00 2.14 C ATOM 117 C LYS A 8 -0.445 8.005 7.431 1.00 2.07 C ATOM 118 O LYS A 8 0.090 9.098 7.257 1.00 2.10 O ATOM 119 CB LYS A 8 -2.980 8.448 7.411 1.00 2.89 C ATOM 120 CG LYS A 8 -3.524 7.938 8.764 1.00 3.02 C ATOM 121 CD LYS A 8 -2.487 7.920 9.894 1.00 3.57 C ATOM 122 CE LYS A 8 -3.134 7.827 11.283 1.00 4.69 C ATOM 123 NZ LYS A 8 -2.139 8.031 12.363 1.00 6.10 N ATOM 0 H LYS A 8 -2.862 5.984 7.259 1.00 2.12 H new ATOM 0 HA LYS A 8 -1.647 8.080 5.751 1.00 2.14 H new ATOM 0 HB2 LYS A 8 -2.682 9.488 7.545 1.00 2.89 H new ATOM 0 HB3 LYS A 8 -3.805 8.442 6.699 1.00 2.89 H new ATOM 0 HG2 LYS A 8 -4.362 8.566 9.066 1.00 3.02 H new ATOM 0 HG3 LYS A 8 -3.914 6.929 8.629 1.00 3.02 H new ATOM 0 HD2 LYS A 8 -1.815 7.074 9.752 1.00 3.57 H new ATOM 0 HD3 LYS A 8 -1.879 8.823 9.839 1.00 3.57 H new ATOM 0 HE2 LYS A 8 -3.923 8.574 11.368 1.00 4.69 H new ATOM 0 HE3 LYS A 8 -3.605 6.851 11.401 1.00 4.69 H new ATOM 0 HZ1 LYS A 8 -1.993 7.137 12.873 1.00 6.10 H new ATOM 0 HZ2 LYS A 8 -1.238 8.346 11.950 1.00 6.10 H new ATOM 0 HZ3 LYS A 8 -2.488 8.754 13.024 1.00 6.10 H new ATOM 137 N ASP A 9 0.127 7.067 8.182 1.00 2.31 N ATOM 138 CA ASP A 9 1.487 7.153 8.738 1.00 2.60 C ATOM 139 C ASP A 9 2.537 6.711 7.700 1.00 2.22 C ATOM 140 O ASP A 9 3.711 7.075 7.792 1.00 2.63 O ATOM 141 CB ASP A 9 1.577 6.311 10.023 1.00 3.27 C ATOM 142 CG ASP A 9 0.610 6.786 11.109 1.00 4.46 C ATOM 143 OD1 ASP A 9 0.658 7.974 11.497 1.00 4.71 O ATOM 144 OD2 ASP A 9 -0.248 5.995 11.572 1.00 5.88 O ATOM 0 H ASP A 9 -0.350 6.201 8.431 1.00 2.31 H new ATOM 0 HA ASP A 9 1.701 8.192 8.990 1.00 2.60 H new ATOM 0 HB2 ASP A 9 1.366 5.268 9.785 1.00 3.27 H new ATOM 0 HB3 ASP A 9 2.596 6.350 10.407 1.00 3.27 H new ATOM 149 N ALA A 10 2.109 5.959 6.682 1.00 1.67 N ATOM 150 CA ALA A 10 2.924 5.521 5.550 1.00 1.35 C ATOM 151 C ALA A 10 2.777 6.412 4.294 1.00 1.06 C ATOM 152 O ALA A 10 3.592 6.311 3.384 1.00 1.33 O ATOM 153 CB ALA A 10 2.550 4.060 5.281 1.00 1.46 C ATOM 0 H ALA A 10 1.146 5.626 6.624 1.00 1.67 H new ATOM 0 HA ALA A 10 3.981 5.613 5.801 1.00 1.35 H new ATOM 0 HB1 ALA A 10 3.134 3.684 4.441 1.00 1.46 H new ATOM 0 HB2 ALA A 10 2.762 3.461 6.167 1.00 1.46 H new ATOM 0 HB3 ALA A 10 1.488 3.994 5.044 1.00 1.46 H new ATOM 159 N GLY A 11 1.755 7.274 4.210 1.00 1.19 N ATOM 160 CA GLY A 11 1.534 8.189 3.074 1.00 1.73 C ATOM 161 C GLY A 11 0.714 7.620 1.907 1.00 1.46 C ATOM 162 O GLY A 11 0.761 8.156 0.798 1.00 1.45 O ATOM 0 H GLY A 11 1.046 7.359 4.938 1.00 1.19 H new ATOM 0 HA2 GLY A 11 1.032 9.083 3.444 1.00 1.73 H new ATOM 0 HA3 GLY A 11 2.505 8.504 2.692 1.00 1.73 H new ATOM 166 N TYR A 12 -0.020 6.531 2.138 1.00 1.44 N ATOM 167 CA TYR A 12 -0.879 5.836 1.164 1.00 1.31 C ATOM 168 C TYR A 12 -1.980 6.745 0.568 1.00 1.30 C ATOM 169 O TYR A 12 -2.537 7.600 1.265 1.00 1.44 O ATOM 170 CB TYR A 12 -1.423 4.609 1.911 1.00 1.33 C ATOM 171 CG TYR A 12 -2.570 3.818 1.322 1.00 2.32 C ATOM 172 CD1 TYR A 12 -3.890 4.258 1.536 1.00 2.24 C ATOM 173 CD2 TYR A 12 -2.337 2.559 0.737 1.00 4.18 C ATOM 174 CE1 TYR A 12 -4.974 3.430 1.197 1.00 3.17 C ATOM 175 CE2 TYR A 12 -3.423 1.736 0.384 1.00 5.34 C ATOM 176 CZ TYR A 12 -4.743 2.162 0.629 1.00 4.63 C ATOM 177 OH TYR A 12 -5.798 1.364 0.330 1.00 5.79 O ATOM 0 H TYR A 12 -0.036 6.083 3.054 1.00 1.44 H new ATOM 0 HA TYR A 12 -0.319 5.534 0.279 1.00 1.31 H new ATOM 0 HB2 TYR A 12 -0.591 3.919 2.052 1.00 1.33 H new ATOM 0 HB3 TYR A 12 -1.733 4.942 2.902 1.00 1.33 H new ATOM 0 HD1 TYR A 12 -4.070 5.234 1.962 1.00 2.24 H new ATOM 0 HD2 TYR A 12 -1.326 2.225 0.559 1.00 4.18 H new ATOM 0 HE1 TYR A 12 -5.985 3.766 1.372 1.00 3.17 H new ATOM 0 HE2 TYR A 12 -3.244 0.775 -0.076 1.00 5.34 H new ATOM 0 HH TYR A 12 -6.575 1.918 0.107 1.00 5.79 H new ATOM 187 N GLN A 13 -2.278 6.566 -0.725 1.00 1.25 N ATOM 188 CA GLN A 13 -3.210 7.375 -1.529 1.00 1.37 C ATOM 189 C GLN A 13 -4.542 6.633 -1.808 1.00 1.03 C ATOM 190 O GLN A 13 -4.810 5.556 -1.269 1.00 1.64 O ATOM 191 CB GLN A 13 -2.541 7.782 -2.867 1.00 2.18 C ATOM 192 CG GLN A 13 -1.032 8.098 -2.838 1.00 2.11 C ATOM 193 CD GLN A 13 -0.517 8.601 -4.186 1.00 3.34 C ATOM 194 OE1 GLN A 13 0.131 9.637 -4.276 1.00 3.36 O ATOM 195 NE2 GLN A 13 -0.782 7.932 -5.287 1.00 5.01 N ATOM 0 H GLN A 13 -1.855 5.814 -1.269 1.00 1.25 H new ATOM 0 HA GLN A 13 -3.449 8.267 -0.950 1.00 1.37 H new ATOM 0 HB2 GLN A 13 -2.703 6.977 -3.583 1.00 2.18 H new ATOM 0 HB3 GLN A 13 -3.062 8.659 -3.251 1.00 2.18 H new ATOM 0 HG2 GLN A 13 -0.835 8.850 -2.073 1.00 2.11 H new ATOM 0 HG3 GLN A 13 -0.481 7.202 -2.553 1.00 2.11 H new ATOM 0 HE21 GLN A 13 -1.320 7.066 -5.241 1.00 5.01 H new ATOM 0 HE22 GLN A 13 -0.450 8.279 -6.187 1.00 5.01 H new ATOM 204 N GLU A 14 -5.391 7.181 -2.686 1.00 1.16 N ATOM 205 CA GLU A 14 -6.567 6.479 -3.242 1.00 1.24 C ATOM 206 C GLU A 14 -6.371 5.909 -4.667 1.00 1.62 C ATOM 207 O GLU A 14 -7.316 5.388 -5.261 1.00 1.97 O ATOM 208 CB GLU A 14 -7.828 7.360 -3.118 1.00 1.49 C ATOM 209 CG GLU A 14 -8.415 7.299 -1.701 1.00 2.06 C ATOM 210 CD GLU A 14 -9.855 7.819 -1.658 1.00 2.48 C ATOM 211 OE1 GLU A 14 -10.056 9.032 -1.438 1.00 3.79 O ATOM 212 OE2 GLU A 14 -10.814 7.015 -1.800 1.00 2.48 O ATOM 0 H GLU A 14 -5.285 8.133 -3.037 1.00 1.16 H new ATOM 0 HA GLU A 14 -6.705 5.587 -2.631 1.00 1.24 H new ATOM 0 HB2 GLU A 14 -7.579 8.392 -3.367 1.00 1.49 H new ATOM 0 HB3 GLU A 14 -8.577 7.030 -3.838 1.00 1.49 H new ATOM 0 HG2 GLU A 14 -8.389 6.270 -1.341 1.00 2.06 H new ATOM 0 HG3 GLU A 14 -7.795 7.889 -1.025 1.00 2.06 H new ATOM 219 N SER A 15 -5.162 5.978 -5.240 1.00 1.95 N ATOM 220 CA SER A 15 -4.826 5.401 -6.557 1.00 2.69 C ATOM 221 C SER A 15 -3.310 5.198 -6.746 1.00 2.40 C ATOM 222 O SER A 15 -2.535 5.823 -6.016 1.00 2.43 O ATOM 223 CB SER A 15 -5.359 6.313 -7.670 1.00 3.51 C ATOM 224 OG SER A 15 -6.749 6.098 -7.830 1.00 4.52 O ATOM 0 H SER A 15 -4.372 6.445 -4.796 1.00 1.95 H new ATOM 0 HA SER A 15 -5.296 4.419 -6.608 1.00 2.69 H new ATOM 0 HB2 SER A 15 -5.168 7.357 -7.422 1.00 3.51 H new ATOM 0 HB3 SER A 15 -4.838 6.107 -8.605 1.00 3.51 H new ATOM 0 HG SER A 15 -7.112 5.687 -7.018 1.00 4.52 H new ATOM 230 N PRO A 16 -2.866 4.381 -7.727 1.00 2.21 N ATOM 231 CA PRO A 16 -1.445 4.111 -7.971 1.00 2.03 C ATOM 232 C PRO A 16 -0.686 5.348 -8.467 1.00 1.84 C ATOM 233 O PRO A 16 -1.250 6.188 -9.173 1.00 2.02 O ATOM 234 CB PRO A 16 -1.395 2.978 -9.007 1.00 2.16 C ATOM 235 CG PRO A 16 -2.793 2.366 -8.978 1.00 2.28 C ATOM 236 CD PRO A 16 -3.673 3.560 -8.622 1.00 2.28 C ATOM 0 HA PRO A 16 -0.952 3.828 -7.041 1.00 2.03 H new ATOM 0 HB2 PRO A 16 -1.150 3.358 -9.999 1.00 2.16 H new ATOM 0 HB3 PRO A 16 -0.634 2.240 -8.751 1.00 2.16 H new ATOM 0 HG2 PRO A 16 -3.066 1.934 -9.941 1.00 2.28 H new ATOM 0 HG3 PRO A 16 -2.871 1.570 -8.238 1.00 2.28 H new ATOM 0 HD2 PRO A 16 -3.960 4.117 -9.514 1.00 2.28 H new ATOM 0 HD3 PRO A 16 -4.594 3.238 -8.137 1.00 2.28 H new ATOM 244 N ASN A 17 0.606 5.456 -8.148 1.00 1.73 N ATOM 245 CA ASN A 17 1.445 6.600 -8.522 1.00 1.99 C ATOM 246 C ASN A 17 2.192 6.326 -9.842 1.00 2.13 C ATOM 247 O ASN A 17 3.421 6.246 -9.883 1.00 2.98 O ATOM 248 CB ASN A 17 2.343 6.966 -7.325 1.00 2.39 C ATOM 249 CG ASN A 17 2.938 8.358 -7.454 1.00 3.36 C ATOM 250 OD1 ASN A 17 3.977 8.569 -8.070 1.00 3.60 O ATOM 251 ND2 ASN A 17 2.272 9.357 -6.924 1.00 4.53 N ATOM 0 H ASN A 17 1.106 4.744 -7.616 1.00 1.73 H new ATOM 0 HA ASN A 17 0.839 7.480 -8.737 1.00 1.99 H new ATOM 0 HB2 ASN A 17 1.761 6.906 -6.405 1.00 2.39 H new ATOM 0 HB3 ASN A 17 3.148 6.236 -7.241 1.00 2.39 H new ATOM 0 HD21 ASN A 17 2.618 10.311 -7.024 1.00 4.53 H new ATOM 0 HD22 ASN A 17 1.408 9.179 -6.412 1.00 4.53 H new ATOM 258 N GLY A 18 1.449 6.109 -10.931 1.00 2.36 N ATOM 259 CA GLY A 18 2.006 5.591 -12.184 1.00 2.43 C ATOM 260 C GLY A 18 2.362 4.106 -12.070 1.00 2.21 C ATOM 261 O GLY A 18 1.528 3.285 -11.684 1.00 2.87 O ATOM 0 H GLY A 18 0.445 6.287 -10.969 1.00 2.36 H new ATOM 0 HA2 GLY A 18 1.285 5.732 -12.989 1.00 2.43 H new ATOM 0 HA3 GLY A 18 2.897 6.160 -12.450 1.00 2.43 H new ATOM 265 N ALA A 19 3.614 3.749 -12.365 1.00 1.88 N ATOM 266 CA ALA A 19 4.116 2.366 -12.413 1.00 1.82 C ATOM 267 C ALA A 19 4.285 1.660 -11.038 1.00 1.51 C ATOM 268 O ALA A 19 5.068 0.710 -10.926 1.00 1.93 O ATOM 269 CB ALA A 19 5.419 2.379 -13.227 1.00 2.15 C ATOM 0 H ALA A 19 4.335 4.436 -12.585 1.00 1.88 H new ATOM 0 HA ALA A 19 3.353 1.754 -12.893 1.00 1.82 H new ATOM 0 HB1 ALA A 19 5.822 1.368 -13.285 1.00 2.15 H new ATOM 0 HB2 ALA A 19 5.216 2.747 -14.233 1.00 2.15 H new ATOM 0 HB3 ALA A 19 6.145 3.032 -12.742 1.00 2.15 H new ATOM 275 N LYS A 20 3.617 2.134 -9.978 1.00 1.60 N ATOM 276 CA LYS A 20 3.738 1.646 -8.589 1.00 1.40 C ATOM 277 C LYS A 20 2.414 1.744 -7.817 1.00 1.26 C ATOM 278 O LYS A 20 1.715 2.755 -7.903 1.00 1.93 O ATOM 279 CB LYS A 20 4.903 2.356 -7.869 1.00 1.87 C ATOM 280 CG LYS A 20 4.786 3.893 -7.872 1.00 3.73 C ATOM 281 CD LYS A 20 6.118 4.654 -7.778 1.00 4.34 C ATOM 282 CE LYS A 20 6.967 4.435 -9.040 1.00 4.95 C ATOM 283 NZ LYS A 20 8.024 5.463 -9.187 1.00 5.85 N ATOM 0 H LYS A 20 2.949 2.900 -10.064 1.00 1.60 H new ATOM 0 HA LYS A 20 3.973 0.582 -8.625 1.00 1.40 H new ATOM 0 HB2 LYS A 20 4.949 2.006 -6.838 1.00 1.87 H new ATOM 0 HB3 LYS A 20 5.841 2.071 -8.345 1.00 1.87 H new ATOM 0 HG2 LYS A 20 4.275 4.200 -8.784 1.00 3.73 H new ATOM 0 HG3 LYS A 20 4.155 4.194 -7.036 1.00 3.73 H new ATOM 0 HD2 LYS A 20 5.924 5.718 -7.646 1.00 4.34 H new ATOM 0 HD3 LYS A 20 6.671 4.319 -6.900 1.00 4.34 H new ATOM 0 HE2 LYS A 20 7.426 3.447 -9.001 1.00 4.95 H new ATOM 0 HE3 LYS A 20 6.321 4.452 -9.918 1.00 4.95 H new ATOM 0 HZ1 LYS A 20 8.572 5.276 -10.051 1.00 5.85 H new ATOM 0 HZ2 LYS A 20 7.586 6.404 -9.251 1.00 5.85 H new ATOM 0 HZ3 LYS A 20 8.657 5.431 -8.362 1.00 5.85 H new ATOM 297 N ARG A 21 2.076 0.682 -7.077 1.00 0.76 N ATOM 298 CA ARG A 21 0.795 0.440 -6.373 1.00 0.78 C ATOM 299 C ARG A 21 1.026 -0.354 -5.094 1.00 0.65 C ATOM 300 O ARG A 21 2.079 -0.966 -4.941 1.00 0.87 O ATOM 301 CB ARG A 21 -0.187 -0.300 -7.318 1.00 1.23 C ATOM 302 CG ARG A 21 -0.105 -1.841 -7.262 1.00 1.47 C ATOM 303 CD ARG A 21 -0.929 -2.516 -8.361 1.00 2.28 C ATOM 304 NE ARG A 21 -0.921 -3.988 -8.222 1.00 3.74 N ATOM 305 CZ ARG A 21 -1.963 -4.787 -8.072 1.00 4.76 C ATOM 306 NH1 ARG A 21 -3.166 -4.348 -7.883 1.00 4.83 N ATOM 307 NH2 ARG A 21 -1.835 -6.078 -8.100 1.00 6.21 N ATOM 0 H ARG A 21 2.730 -0.089 -6.940 1.00 0.76 H new ATOM 0 HA ARG A 21 0.356 1.397 -6.092 1.00 0.78 H new ATOM 0 HB2 ARG A 21 -1.204 0.005 -7.072 1.00 1.23 H new ATOM 0 HB3 ARG A 21 0.004 0.023 -8.342 1.00 1.23 H new ATOM 0 HG2 ARG A 21 0.937 -2.149 -7.353 1.00 1.47 H new ATOM 0 HG3 ARG A 21 -0.455 -2.184 -6.288 1.00 1.47 H new ATOM 0 HD2 ARG A 21 -1.956 -2.152 -8.322 1.00 2.28 H new ATOM 0 HD3 ARG A 21 -0.530 -2.240 -9.337 1.00 2.28 H new ATOM 0 HE ARG A 21 -0.006 -4.439 -8.244 1.00 3.74 H new ATOM 0 HH11 ARG A 21 -3.342 -3.344 -7.844 1.00 4.83 H new ATOM 0 HH12 ARG A 21 -3.938 -5.006 -7.773 1.00 4.83 H new ATOM 0 HH21 ARG A 21 -0.915 -6.496 -8.240 1.00 6.21 H new ATOM 0 HH22 ARG A 21 -2.654 -6.674 -7.982 1.00 6.21 H new ATOM 321 N CYS A 22 0.008 -0.464 -4.245 1.00 0.67 N ATOM 322 CA CYS A 22 0.000 -1.466 -3.181 1.00 0.82 C ATOM 323 C CYS A 22 0.017 -2.902 -3.738 1.00 1.05 C ATOM 324 O CYS A 22 -1.029 -3.459 -4.056 1.00 1.72 O ATOM 325 CB CYS A 22 -1.203 -1.222 -2.276 1.00 0.95 C ATOM 326 SG CYS A 22 -0.987 0.301 -1.367 1.00 0.95 S ATOM 0 H CYS A 22 -0.822 0.128 -4.272 1.00 0.67 H new ATOM 0 HA CYS A 22 0.913 -1.364 -2.594 1.00 0.82 H new ATOM 0 HB2 CYS A 22 -2.113 -1.172 -2.873 1.00 0.95 H new ATOM 0 HB3 CYS A 22 -1.322 -2.055 -1.583 1.00 0.95 H new ATOM 0 HG CYS A 22 -2.144 0.864 -1.182 1.00 0.95 H new ATOM 331 N GLY A 23 1.211 -3.471 -3.913 1.00 1.43 N ATOM 332 CA GLY A 23 1.438 -4.746 -4.607 1.00 1.68 C ATOM 333 C GLY A 23 2.634 -4.737 -5.561 1.00 1.72 C ATOM 334 O GLY A 23 3.280 -5.775 -5.718 1.00 2.14 O ATOM 0 H GLY A 23 2.073 -3.048 -3.567 1.00 1.43 H new ATOM 0 HA2 GLY A 23 1.586 -5.530 -3.864 1.00 1.68 H new ATOM 0 HA3 GLY A 23 0.541 -5.005 -5.169 1.00 1.68 H new ATOM 338 N THR A 24 3.004 -3.560 -6.078 1.00 1.51 N ATOM 339 CA THR A 24 4.350 -3.274 -6.592 1.00 1.77 C ATOM 340 C THR A 24 4.796 -1.891 -6.098 1.00 2.00 C ATOM 341 O THR A 24 4.495 -0.845 -6.670 1.00 3.12 O ATOM 342 CB THR A 24 4.496 -3.521 -8.103 1.00 1.78 C ATOM 343 OG1 THR A 24 5.859 -3.407 -8.438 1.00 3.00 O ATOM 344 CG2 THR A 24 3.706 -2.615 -9.046 1.00 2.14 C ATOM 0 H THR A 24 2.367 -2.766 -6.153 1.00 1.51 H new ATOM 0 HA THR A 24 5.054 -3.997 -6.180 1.00 1.77 H new ATOM 0 HB THR A 24 4.073 -4.514 -8.254 1.00 1.78 H new ATOM 0 HG1 THR A 24 5.974 -3.563 -9.399 1.00 3.00 H new ATOM 0 HG21 THR A 24 3.905 -2.903 -10.078 1.00 2.14 H new ATOM 0 HG22 THR A 24 2.640 -2.716 -8.840 1.00 2.14 H new ATOM 0 HG23 THR A 24 4.008 -1.579 -8.894 1.00 2.14 H new ATOM 352 N CYS A 25 5.450 -1.917 -4.940 1.00 1.78 N ATOM 353 CA CYS A 25 5.898 -0.794 -4.116 1.00 1.94 C ATOM 354 C CYS A 25 7.313 -1.136 -3.628 1.00 2.49 C ATOM 355 O CYS A 25 8.311 -0.768 -4.253 1.00 3.91 O ATOM 356 CB CYS A 25 4.870 -0.623 -2.983 1.00 1.55 C ATOM 357 SG CYS A 25 4.561 -2.160 -2.056 1.00 0.90 S ATOM 0 H CYS A 25 5.704 -2.808 -4.513 1.00 1.78 H new ATOM 0 HA CYS A 25 5.955 0.157 -4.646 1.00 1.94 H new ATOM 0 HB2 CYS A 25 5.223 0.144 -2.294 1.00 1.55 H new ATOM 0 HB3 CYS A 25 3.931 -0.266 -3.405 1.00 1.55 H new ATOM 0 HG CYS A 25 3.688 -1.934 -1.120 1.00 0.90 H new ATOM 362 N ARG A 26 7.373 -2.058 -2.664 1.00 1.69 N ATOM 363 CA ARG A 26 8.053 -3.337 -2.910 1.00 1.64 C ATOM 364 C ARG A 26 6.999 -4.391 -3.273 1.00 2.46 C ATOM 365 O ARG A 26 6.650 -4.477 -4.448 1.00 4.27 O ATOM 366 CB ARG A 26 9.034 -3.691 -1.781 1.00 1.67 C ATOM 367 CG ARG A 26 9.822 -4.966 -2.120 1.00 2.59 C ATOM 368 CD ARG A 26 10.929 -5.257 -1.109 1.00 3.20 C ATOM 369 NE ARG A 26 12.082 -4.355 -1.276 1.00 3.34 N ATOM 370 CZ ARG A 26 13.331 -4.621 -0.951 1.00 3.85 C ATOM 371 NH1 ARG A 26 13.702 -5.699 -0.325 1.00 4.31 N ATOM 372 NH2 ARG A 26 14.263 -3.780 -1.266 1.00 4.70 N ATOM 0 H ARG A 26 6.973 -1.952 -1.732 1.00 1.69 H new ATOM 0 HA ARG A 26 8.716 -3.276 -3.773 1.00 1.64 H new ATOM 0 HB2 ARG A 26 9.725 -2.863 -1.621 1.00 1.67 H new ATOM 0 HB3 ARG A 26 8.487 -3.834 -0.849 1.00 1.67 H new ATOM 0 HG2 ARG A 26 9.137 -5.813 -2.157 1.00 2.59 H new ATOM 0 HG3 ARG A 26 10.259 -4.865 -3.113 1.00 2.59 H new ATOM 0 HD2 ARG A 26 10.533 -5.155 -0.099 1.00 3.20 H new ATOM 0 HD3 ARG A 26 11.258 -6.290 -1.220 1.00 3.20 H new ATOM 0 HE ARG A 26 11.896 -3.438 -1.682 1.00 3.34 H new ATOM 0 HH11 ARG A 26 13.009 -6.397 -0.057 1.00 4.31 H new ATOM 0 HH12 ARG A 26 14.686 -5.846 -0.102 1.00 4.31 H new ATOM 0 HH21 ARG A 26 14.028 -2.920 -1.762 1.00 4.70 H new ATOM 0 HH22 ARG A 26 15.233 -3.977 -1.019 1.00 4.70 H new ATOM 386 N GLN A 27 6.415 -5.099 -2.306 1.00 1.98 N ATOM 387 CA GLN A 27 5.332 -6.075 -2.515 1.00 3.22 C ATOM 388 C GLN A 27 4.441 -6.165 -1.259 1.00 1.99 C ATOM 389 O GLN A 27 4.957 -6.320 -0.152 1.00 2.38 O ATOM 390 CB GLN A 27 5.887 -7.484 -2.845 1.00 5.32 C ATOM 391 CG GLN A 27 6.465 -7.685 -4.263 1.00 7.30 C ATOM 392 CD GLN A 27 7.989 -7.563 -4.353 1.00 7.70 C ATOM 393 OE1 GLN A 27 8.542 -6.525 -4.694 1.00 8.28 O ATOM 394 NE2 GLN A 27 8.725 -8.617 -4.079 1.00 7.95 N ATOM 0 H GLN A 27 6.686 -5.011 -1.327 1.00 1.98 H new ATOM 0 HA GLN A 27 4.743 -5.727 -3.364 1.00 3.22 H new ATOM 0 HB2 GLN A 27 6.668 -7.720 -2.122 1.00 5.32 H new ATOM 0 HB3 GLN A 27 5.086 -8.209 -2.698 1.00 5.32 H new ATOM 0 HG2 GLN A 27 6.170 -8.670 -4.625 1.00 7.30 H new ATOM 0 HG3 GLN A 27 6.015 -6.952 -4.932 1.00 7.30 H new ATOM 0 HE21 GLN A 27 8.280 -9.489 -3.793 1.00 7.95 H new ATOM 0 HE22 GLN A 27 9.741 -8.563 -4.152 1.00 7.95 H new ATOM 403 N PHE A 28 3.114 -6.091 -1.443 1.00 1.57 N ATOM 404 CA PHE A 28 2.085 -6.249 -0.404 1.00 0.69 C ATOM 405 C PHE A 28 1.863 -7.699 0.080 1.00 0.88 C ATOM 406 O PHE A 28 2.671 -8.596 -0.171 1.00 1.51 O ATOM 407 CB PHE A 28 0.781 -5.573 -0.881 1.00 1.40 C ATOM 408 CG PHE A 28 -0.245 -6.378 -1.671 1.00 0.89 C ATOM 409 CD1 PHE A 28 0.136 -7.268 -2.697 1.00 1.59 C ATOM 410 CD2 PHE A 28 -1.615 -6.173 -1.411 1.00 1.99 C ATOM 411 CE1 PHE A 28 -0.844 -7.906 -3.479 1.00 2.06 C ATOM 412 CE2 PHE A 28 -2.594 -6.835 -2.173 1.00 1.79 C ATOM 413 CZ PHE A 28 -2.208 -7.683 -3.224 1.00 1.31 C ATOM 0 H PHE A 28 2.711 -5.911 -2.362 1.00 1.57 H new ATOM 0 HA PHE A 28 2.453 -5.747 0.491 1.00 0.69 H new ATOM 0 HB2 PHE A 28 0.276 -5.181 0.002 1.00 1.40 H new ATOM 0 HB3 PHE A 28 1.064 -4.717 -1.493 1.00 1.40 H new ATOM 0 HD1 PHE A 28 1.182 -7.460 -2.883 1.00 1.59 H new ATOM 0 HD2 PHE A 28 -1.915 -5.502 -0.620 1.00 1.99 H new ATOM 0 HE1 PHE A 28 -0.547 -8.569 -4.278 1.00 2.06 H new ATOM 0 HE2 PHE A 28 -3.641 -6.692 -1.950 1.00 1.79 H new ATOM 0 HZ PHE A 28 -2.958 -8.163 -3.835 1.00 1.31 H new ATOM 423 N ARG A 29 0.763 -7.927 0.811 1.00 0.70 N ATOM 424 CA ARG A 29 0.426 -9.178 1.507 1.00 0.76 C ATOM 425 C ARG A 29 -0.977 -9.673 1.073 1.00 0.84 C ATOM 426 O ARG A 29 -1.944 -9.510 1.825 1.00 0.97 O ATOM 427 CB ARG A 29 0.604 -8.897 3.015 1.00 0.76 C ATOM 428 CG ARG A 29 0.688 -10.126 3.920 1.00 1.19 C ATOM 429 CD ARG A 29 1.928 -10.993 3.631 1.00 2.24 C ATOM 430 NE ARG A 29 2.210 -11.964 4.706 1.00 2.82 N ATOM 431 CZ ARG A 29 1.490 -13.015 5.055 1.00 3.40 C ATOM 432 NH1 ARG A 29 0.410 -13.350 4.416 1.00 4.29 N ATOM 433 NH2 ARG A 29 1.858 -13.759 6.057 1.00 4.00 N ATOM 0 H ARG A 29 0.049 -7.210 0.940 1.00 0.70 H new ATOM 0 HA ARG A 29 1.080 -10.010 1.247 1.00 0.76 H new ATOM 0 HB2 ARG A 29 1.511 -8.308 3.150 1.00 0.76 H new ATOM 0 HB3 ARG A 29 -0.229 -8.280 3.350 1.00 0.76 H new ATOM 0 HG2 ARG A 29 0.709 -9.805 4.961 1.00 1.19 H new ATOM 0 HG3 ARG A 29 -0.210 -10.729 3.791 1.00 1.19 H new ATOM 0 HD2 ARG A 29 1.781 -11.529 2.693 1.00 2.24 H new ATOM 0 HD3 ARG A 29 2.795 -10.346 3.496 1.00 2.24 H new ATOM 0 HE ARG A 29 3.062 -11.805 5.243 1.00 2.82 H new ATOM 0 HH11 ARG A 29 0.096 -12.795 3.620 1.00 4.29 H new ATOM 0 HH12 ARG A 29 -0.124 -14.168 4.711 1.00 4.29 H new ATOM 0 HH21 ARG A 29 2.706 -13.532 6.577 1.00 4.00 H new ATOM 0 HH22 ARG A 29 1.299 -14.570 6.323 1.00 4.00 H new ATOM 447 N PRO A 30 -1.135 -10.214 -0.156 1.00 1.16 N ATOM 448 CA PRO A 30 -2.432 -10.544 -0.771 1.00 1.43 C ATOM 449 C PRO A 30 -3.300 -11.527 0.043 1.00 1.35 C ATOM 450 O PRO A 30 -2.754 -12.336 0.802 1.00 1.35 O ATOM 451 CB PRO A 30 -2.106 -11.135 -2.154 1.00 1.94 C ATOM 452 CG PRO A 30 -0.650 -11.575 -2.043 1.00 1.65 C ATOM 453 CD PRO A 30 -0.063 -10.542 -1.086 1.00 1.49 C ATOM 0 HA PRO A 30 -3.035 -9.638 -0.824 1.00 1.43 H new ATOM 0 HB2 PRO A 30 -2.758 -11.975 -2.391 1.00 1.94 H new ATOM 0 HB3 PRO A 30 -2.239 -10.396 -2.944 1.00 1.94 H new ATOM 0 HG2 PRO A 30 -0.561 -12.588 -1.650 1.00 1.65 H new ATOM 0 HG3 PRO A 30 -0.148 -11.563 -3.010 1.00 1.65 H new ATOM 0 HD2 PRO A 30 0.803 -10.943 -0.560 1.00 1.49 H new ATOM 0 HD3 PRO A 30 0.273 -9.656 -1.624 1.00 1.49 H new ATOM 461 N PRO A 31 -4.641 -11.501 -0.116 1.00 1.46 N ATOM 462 CA PRO A 31 -5.396 -10.693 -1.088 1.00 1.76 C ATOM 463 C PRO A 31 -5.715 -9.250 -0.648 1.00 1.73 C ATOM 464 O PRO A 31 -6.003 -8.421 -1.511 1.00 2.14 O ATOM 465 CB PRO A 31 -6.690 -11.484 -1.318 1.00 1.96 C ATOM 466 CG PRO A 31 -6.940 -12.144 0.036 1.00 2.13 C ATOM 467 CD PRO A 31 -5.527 -12.476 0.513 1.00 1.53 C ATOM 0 HA PRO A 31 -4.791 -10.548 -1.983 1.00 1.76 H new ATOM 0 HB2 PRO A 31 -7.515 -10.832 -1.607 1.00 1.96 H new ATOM 0 HB3 PRO A 31 -6.575 -12.223 -2.111 1.00 1.96 H new ATOM 0 HG2 PRO A 31 -7.453 -11.473 0.725 1.00 2.13 H new ATOM 0 HG3 PRO A 31 -7.557 -13.038 -0.057 1.00 2.13 H new ATOM 0 HD2 PRO A 31 -5.460 -12.418 1.599 1.00 1.53 H new ATOM 0 HD3 PRO A 31 -5.250 -13.492 0.230 1.00 1.53 H new ATOM 475 N SER A 32 -5.666 -8.933 0.656 1.00 1.42 N ATOM 476 CA SER A 32 -6.242 -7.685 1.208 1.00 1.69 C ATOM 477 C SER A 32 -5.438 -7.048 2.349 1.00 1.42 C ATOM 478 O SER A 32 -5.978 -6.236 3.105 1.00 1.65 O ATOM 479 CB SER A 32 -7.681 -7.934 1.699 1.00 2.17 C ATOM 480 OG SER A 32 -8.503 -8.535 0.715 1.00 2.25 O ATOM 0 H SER A 32 -5.229 -9.529 1.359 1.00 1.42 H new ATOM 0 HA SER A 32 -6.217 -6.977 0.379 1.00 1.69 H new ATOM 0 HB2 SER A 32 -7.653 -8.573 2.581 1.00 2.17 H new ATOM 0 HB3 SER A 32 -8.124 -6.986 2.006 1.00 2.17 H new ATOM 0 HG SER A 32 -9.403 -8.672 1.079 1.00 2.25 H new ATOM 486 N SER A 33 -4.153 -7.379 2.482 1.00 1.04 N ATOM 487 CA SER A 33 -3.285 -6.874 3.554 1.00 0.89 C ATOM 488 C SER A 33 -1.967 -6.306 3.012 1.00 0.63 C ATOM 489 O SER A 33 -1.608 -6.501 1.851 1.00 0.56 O ATOM 490 CB SER A 33 -3.037 -7.953 4.624 1.00 0.92 C ATOM 491 OG SER A 33 -4.220 -8.664 4.954 1.00 1.06 O ATOM 0 H SER A 33 -3.677 -8.014 1.841 1.00 1.04 H new ATOM 0 HA SER A 33 -3.812 -6.047 4.030 1.00 0.89 H new ATOM 0 HB2 SER A 33 -2.283 -8.653 4.263 1.00 0.92 H new ATOM 0 HB3 SER A 33 -2.634 -7.485 5.522 1.00 0.92 H new ATOM 0 HG SER A 33 -4.017 -9.339 5.635 1.00 1.06 H new ATOM 497 N CYS A 34 -1.230 -5.586 3.859 1.00 0.70 N ATOM 498 CA CYS A 34 0.111 -5.080 3.564 1.00 0.69 C ATOM 499 C CYS A 34 1.118 -5.516 4.641 1.00 1.03 C ATOM 500 O CYS A 34 0.727 -5.951 5.730 1.00 1.25 O ATOM 501 CB CYS A 34 0.018 -3.564 3.367 1.00 0.75 C ATOM 502 SG CYS A 34 1.631 -2.793 3.267 1.00 0.93 S ATOM 0 H CYS A 34 -1.557 -5.333 4.791 1.00 0.70 H new ATOM 0 HA CYS A 34 0.496 -5.511 2.640 1.00 0.69 H new ATOM 0 HB2 CYS A 34 -0.541 -3.352 2.456 1.00 0.75 H new ATOM 0 HB3 CYS A 34 -0.541 -3.126 4.194 1.00 0.75 H new ATOM 0 HG CYS A 34 1.490 -1.512 3.098 1.00 0.93 H new ATOM 507 N ILE A 35 2.408 -5.430 4.313 1.00 1.48 N ATOM 508 CA ILE A 35 3.529 -5.797 5.196 1.00 2.08 C ATOM 509 C ILE A 35 3.951 -4.605 6.077 1.00 2.14 C ATOM 510 O ILE A 35 4.539 -4.809 7.136 1.00 2.77 O ATOM 511 CB ILE A 35 4.713 -6.374 4.372 1.00 2.48 C ATOM 512 CG1 ILE A 35 4.249 -7.483 3.398 1.00 2.98 C ATOM 513 CG2 ILE A 35 5.827 -6.913 5.291 1.00 3.22 C ATOM 514 CD1 ILE A 35 5.365 -8.131 2.569 1.00 3.86 C ATOM 0 H ILE A 35 2.716 -5.094 3.401 1.00 1.48 H new ATOM 0 HA ILE A 35 3.196 -6.585 5.871 1.00 2.08 H new ATOM 0 HB ILE A 35 5.115 -5.550 3.783 1.00 2.48 H new ATOM 0 HG12 ILE A 35 3.745 -8.261 3.972 1.00 2.98 H new ATOM 0 HG13 ILE A 35 3.510 -7.061 2.717 1.00 2.98 H new ATOM 0 HG21 ILE A 35 6.640 -7.309 4.683 1.00 3.22 H new ATOM 0 HG22 ILE A 35 6.204 -6.105 5.919 1.00 3.22 H new ATOM 0 HG23 ILE A 35 5.426 -7.706 5.922 1.00 3.22 H new ATOM 0 HD11 ILE A 35 4.938 -8.895 1.918 1.00 3.86 H new ATOM 0 HD12 ILE A 35 5.856 -7.370 1.962 1.00 3.86 H new ATOM 0 HD13 ILE A 35 6.095 -8.589 3.236 1.00 3.86 H new ATOM 526 N THR A 36 3.626 -3.361 5.692 1.00 1.67 N ATOM 527 CA THR A 36 3.947 -2.150 6.480 1.00 1.96 C ATOM 528 C THR A 36 2.722 -1.309 6.861 1.00 1.95 C ATOM 529 O THR A 36 2.791 -0.576 7.848 1.00 2.29 O ATOM 530 CB THR A 36 5.026 -1.317 5.773 1.00 2.34 C ATOM 531 OG1 THR A 36 5.784 -0.587 6.709 1.00 3.31 O ATOM 532 CG2 THR A 36 4.480 -0.345 4.734 1.00 2.20 C ATOM 0 H THR A 36 3.131 -3.161 4.823 1.00 1.67 H new ATOM 0 HA THR A 36 4.347 -2.499 7.432 1.00 1.96 H new ATOM 0 HB THR A 36 5.645 -2.044 5.248 1.00 2.34 H new ATOM 0 HG1 THR A 36 6.467 -0.064 6.240 1.00 3.31 H new ATOM 0 HG21 THR A 36 5.305 0.205 4.281 1.00 2.20 H new ATOM 0 HG22 THR A 36 3.946 -0.899 3.962 1.00 2.20 H new ATOM 0 HG23 THR A 36 3.798 0.356 5.215 1.00 2.20 H new ATOM 540 N VAL A 37 1.601 -1.439 6.139 1.00 1.70 N ATOM 541 CA VAL A 37 0.322 -0.770 6.443 1.00 1.73 C ATOM 542 C VAL A 37 -0.705 -1.752 7.011 1.00 1.61 C ATOM 543 O VAL A 37 -0.850 -2.878 6.533 1.00 1.35 O ATOM 544 CB VAL A 37 -0.209 -0.022 5.202 1.00 1.75 C ATOM 545 CG1 VAL A 37 -1.669 0.430 5.339 1.00 2.15 C ATOM 546 CG2 VAL A 37 0.640 1.230 4.960 1.00 2.43 C ATOM 0 H VAL A 37 1.554 -2.026 5.306 1.00 1.70 H new ATOM 0 HA VAL A 37 0.502 -0.027 7.220 1.00 1.73 H new ATOM 0 HB VAL A 37 -0.149 -0.728 4.374 1.00 1.75 H new ATOM 0 HG11 VAL A 37 -1.976 0.949 4.431 1.00 2.15 H new ATOM 0 HG12 VAL A 37 -2.307 -0.441 5.493 1.00 2.15 H new ATOM 0 HG13 VAL A 37 -1.763 1.103 6.191 1.00 2.15 H new ATOM 0 HG21 VAL A 37 0.266 1.759 4.084 1.00 2.43 H new ATOM 0 HG22 VAL A 37 0.582 1.883 5.831 1.00 2.43 H new ATOM 0 HG23 VAL A 37 1.677 0.940 4.793 1.00 2.43 H new ATOM 556 N GLU A 38 -1.447 -1.329 8.033 1.00 1.85 N ATOM 557 CA GLU A 38 -2.499 -2.120 8.677 1.00 1.85 C ATOM 558 C GLU A 38 -3.739 -2.339 7.782 1.00 1.62 C ATOM 559 O GLU A 38 -4.241 -1.417 7.127 1.00 1.78 O ATOM 560 CB GLU A 38 -2.851 -1.460 10.017 1.00 2.39 C ATOM 561 CG GLU A 38 -3.923 -2.200 10.822 1.00 2.37 C ATOM 562 CD GLU A 38 -3.436 -3.578 11.275 1.00 3.57 C ATOM 563 OE1 GLU A 38 -3.462 -4.529 10.458 1.00 4.67 O ATOM 564 OE2 GLU A 38 -3.043 -3.737 12.455 1.00 4.34 O ATOM 0 H GLU A 38 -1.332 -0.404 8.448 1.00 1.85 H new ATOM 0 HA GLU A 38 -2.118 -3.126 8.854 1.00 1.85 H new ATOM 0 HB2 GLU A 38 -1.947 -1.386 10.621 1.00 2.39 H new ATOM 0 HB3 GLU A 38 -3.193 -0.442 9.829 1.00 2.39 H new ATOM 0 HG2 GLU A 38 -4.199 -1.606 11.694 1.00 2.37 H new ATOM 0 HG3 GLU A 38 -4.822 -2.312 10.215 1.00 2.37 H new ATOM 571 N SER A 39 -4.246 -3.574 7.788 1.00 1.42 N ATOM 572 CA SER A 39 -5.308 -4.105 6.921 1.00 1.34 C ATOM 573 C SER A 39 -6.730 -3.935 7.509 1.00 1.76 C ATOM 574 O SER A 39 -6.857 -3.747 8.728 1.00 2.02 O ATOM 575 CB SER A 39 -4.958 -5.571 6.621 1.00 1.28 C ATOM 576 OG SER A 39 -4.856 -6.352 7.797 1.00 2.43 O ATOM 0 H SER A 39 -3.905 -4.279 8.441 1.00 1.42 H new ATOM 0 HA SER A 39 -5.346 -3.528 5.997 1.00 1.34 H new ATOM 0 HB2 SER A 39 -5.720 -5.998 5.969 1.00 1.28 H new ATOM 0 HB3 SER A 39 -4.014 -5.613 6.077 1.00 1.28 H new ATOM 0 HG SER A 39 -4.634 -7.276 7.558 1.00 2.43 H new ATOM 582 N PRO A 40 -7.812 -3.999 6.698 1.00 2.00 N ATOM 583 CA PRO A 40 -7.858 -4.278 5.255 1.00 1.86 C ATOM 584 C PRO A 40 -7.390 -3.100 4.386 1.00 1.65 C ATOM 585 O PRO A 40 -7.611 -1.935 4.729 1.00 1.79 O ATOM 586 CB PRO A 40 -9.317 -4.645 4.957 1.00 2.44 C ATOM 587 CG PRO A 40 -10.100 -3.854 6.002 1.00 3.03 C ATOM 588 CD PRO A 40 -9.172 -3.894 7.215 1.00 2.61 C ATOM 0 HA PRO A 40 -7.167 -5.083 5.006 1.00 1.86 H new ATOM 0 HB2 PRO A 40 -9.603 -4.365 3.943 1.00 2.44 H new ATOM 0 HB3 PRO A 40 -9.489 -5.717 5.052 1.00 2.44 H new ATOM 0 HG2 PRO A 40 -10.295 -2.833 5.675 1.00 3.03 H new ATOM 0 HG3 PRO A 40 -11.066 -4.311 6.216 1.00 3.03 H new ATOM 0 HD2 PRO A 40 -9.288 -2.995 7.821 1.00 2.61 H new ATOM 0 HD3 PRO A 40 -9.409 -4.743 7.856 1.00 2.61 H new ATOM 596 N ILE A 41 -6.746 -3.405 3.255 1.00 1.43 N ATOM 597 CA ILE A 41 -6.134 -2.431 2.333 1.00 1.28 C ATOM 598 C ILE A 41 -6.667 -2.578 0.894 1.00 1.28 C ATOM 599 O ILE A 41 -7.234 -3.613 0.526 1.00 1.37 O ATOM 600 CB ILE A 41 -4.589 -2.542 2.423 1.00 1.11 C ATOM 601 CG1 ILE A 41 -3.927 -1.188 2.107 1.00 1.68 C ATOM 602 CG2 ILE A 41 -4.020 -3.658 1.525 1.00 1.44 C ATOM 603 CD1 ILE A 41 -2.406 -1.184 2.254 1.00 2.60 C ATOM 0 H ILE A 41 -6.630 -4.369 2.942 1.00 1.43 H new ATOM 0 HA ILE A 41 -6.420 -1.424 2.637 1.00 1.28 H new ATOM 0 HB ILE A 41 -4.350 -2.817 3.450 1.00 1.11 H new ATOM 0 HG12 ILE A 41 -4.183 -0.901 1.087 1.00 1.68 H new ATOM 0 HG13 ILE A 41 -4.346 -0.429 2.767 1.00 1.68 H new ATOM 0 HG21 ILE A 41 -2.935 -3.690 1.628 1.00 1.44 H new ATOM 0 HG22 ILE A 41 -4.442 -4.617 1.825 1.00 1.44 H new ATOM 0 HG23 ILE A 41 -4.280 -3.457 0.486 1.00 1.44 H new ATOM 0 HD11 ILE A 41 -2.020 -0.194 2.013 1.00 2.60 H new ATOM 0 HD12 ILE A 41 -2.139 -1.438 3.280 1.00 2.60 H new ATOM 0 HD13 ILE A 41 -1.973 -1.917 1.574 1.00 2.60 H new ATOM 615 N SER A 42 -6.480 -1.554 0.059 1.00 1.24 N ATOM 616 CA SER A 42 -6.645 -1.653 -1.396 1.00 1.22 C ATOM 617 C SER A 42 -5.333 -2.040 -2.061 1.00 1.16 C ATOM 618 O SER A 42 -4.293 -1.476 -1.734 1.00 1.25 O ATOM 619 CB SER A 42 -7.101 -0.321 -1.987 1.00 1.19 C ATOM 620 OG SER A 42 -7.746 -0.564 -3.223 1.00 1.38 O ATOM 0 H SER A 42 -6.207 -0.623 0.375 1.00 1.24 H new ATOM 0 HA SER A 42 -7.399 -2.417 -1.582 1.00 1.22 H new ATOM 0 HB2 SER A 42 -7.781 0.183 -1.300 1.00 1.19 H new ATOM 0 HB3 SER A 42 -6.246 0.340 -2.132 1.00 1.19 H new ATOM 0 HG SER A 42 -8.044 0.286 -3.609 1.00 1.38 H new ATOM 626 N GLU A 43 -5.371 -2.905 -3.073 1.00 1.28 N ATOM 627 CA GLU A 43 -4.213 -3.213 -3.931 1.00 1.43 C ATOM 628 C GLU A 43 -3.848 -2.074 -4.923 1.00 1.47 C ATOM 629 O GLU A 43 -3.324 -2.317 -6.011 1.00 1.79 O ATOM 630 CB GLU A 43 -4.381 -4.603 -4.576 1.00 1.94 C ATOM 631 CG GLU A 43 -5.594 -4.706 -5.506 1.00 2.22 C ATOM 632 CD GLU A 43 -5.677 -6.078 -6.177 1.00 3.02 C ATOM 633 OE1 GLU A 43 -6.495 -6.928 -5.753 1.00 3.72 O ATOM 634 OE2 GLU A 43 -4.969 -6.302 -7.185 1.00 3.79 O ATOM 0 H GLU A 43 -6.213 -3.421 -3.329 1.00 1.28 H new ATOM 0 HA GLU A 43 -3.329 -3.267 -3.295 1.00 1.43 H new ATOM 0 HB2 GLU A 43 -3.480 -4.844 -5.140 1.00 1.94 H new ATOM 0 HB3 GLU A 43 -4.473 -5.351 -3.788 1.00 1.94 H new ATOM 0 HG2 GLU A 43 -6.506 -4.523 -4.937 1.00 2.22 H new ATOM 0 HG3 GLU A 43 -5.534 -3.930 -6.270 1.00 2.22 H new ATOM 641 N ASN A 44 -4.154 -0.812 -4.584 1.00 1.75 N ATOM 642 CA ASN A 44 -3.904 0.353 -5.440 1.00 1.94 C ATOM 643 C ASN A 44 -3.105 1.505 -4.788 1.00 2.07 C ATOM 644 O ASN A 44 -2.448 2.242 -5.515 1.00 2.77 O ATOM 645 CB ASN A 44 -5.239 0.812 -6.076 1.00 2.03 C ATOM 646 CG ASN A 44 -6.081 1.810 -5.287 1.00 3.30 C ATOM 647 OD1 ASN A 44 -5.924 2.035 -4.096 1.00 4.91 O ATOM 648 ND2 ASN A 44 -6.999 2.466 -5.951 1.00 3.56 N ATOM 0 H ASN A 44 -4.589 -0.571 -3.693 1.00 1.75 H new ATOM 0 HA ASN A 44 -3.222 0.026 -6.225 1.00 1.94 H new ATOM 0 HB2 ASN A 44 -5.016 1.252 -7.048 1.00 2.03 H new ATOM 0 HB3 ASN A 44 -5.848 -0.073 -6.259 1.00 2.03 H new ATOM 0 HD21 ASN A 44 -7.576 3.159 -5.474 1.00 3.56 H new ATOM 0 HD22 ASN A 44 -7.137 2.285 -6.945 1.00 3.56 H new ATOM 655 N GLY A 45 -3.133 1.681 -3.462 1.00 1.84 N ATOM 656 CA GLY A 45 -2.959 3.015 -2.864 1.00 1.98 C ATOM 657 C GLY A 45 -1.551 3.624 -2.856 1.00 1.99 C ATOM 658 O GLY A 45 -1.453 4.844 -2.877 1.00 2.84 O ATOM 0 H GLY A 45 -3.272 0.929 -2.788 1.00 1.84 H new ATOM 0 HA2 GLY A 45 -3.618 3.705 -3.391 1.00 1.98 H new ATOM 0 HA3 GLY A 45 -3.307 2.966 -1.832 1.00 1.98 H new ATOM 662 N TRP A 46 -0.487 2.818 -2.853 1.00 1.80 N ATOM 663 CA TRP A 46 0.930 3.230 -2.835 1.00 2.65 C ATOM 664 C TRP A 46 1.343 4.196 -1.702 1.00 2.36 C ATOM 665 O TRP A 46 1.153 5.416 -1.760 1.00 2.77 O ATOM 666 CB TRP A 46 1.380 3.750 -4.201 1.00 3.72 C ATOM 667 CG TRP A 46 2.861 3.969 -4.307 1.00 4.96 C ATOM 668 CD1 TRP A 46 3.797 2.996 -4.409 1.00 5.49 C ATOM 669 CD2 TRP A 46 3.600 5.230 -4.293 1.00 6.01 C ATOM 670 NE1 TRP A 46 5.055 3.567 -4.478 1.00 6.74 N ATOM 671 CE2 TRP A 46 4.991 4.942 -4.425 1.00 7.11 C ATOM 672 CE3 TRP A 46 3.237 6.591 -4.198 1.00 6.28 C ATOM 673 CZ2 TRP A 46 5.967 5.949 -4.491 1.00 8.33 C ATOM 674 CZ3 TRP A 46 4.204 7.613 -4.287 1.00 7.55 C ATOM 675 CH2 TRP A 46 5.566 7.295 -4.432 1.00 8.53 C ATOM 0 H TRP A 46 -0.590 1.803 -2.864 1.00 1.80 H new ATOM 0 HA TRP A 46 1.465 2.309 -2.604 1.00 2.65 H new ATOM 0 HB2 TRP A 46 1.071 3.041 -4.969 1.00 3.72 H new ATOM 0 HB3 TRP A 46 0.867 4.689 -4.409 1.00 3.72 H new ATOM 0 HD1 TRP A 46 3.593 1.936 -4.433 1.00 5.49 H new ATOM 0 HE1 TRP A 46 5.922 3.036 -4.558 1.00 6.74 H new ATOM 0 HE3 TRP A 46 2.199 6.854 -4.055 1.00 6.28 H new ATOM 0 HZ2 TRP A 46 7.012 5.693 -4.586 1.00 8.33 H new ATOM 0 HZ3 TRP A 46 3.897 8.647 -4.244 1.00 7.55 H new ATOM 0 HH2 TRP A 46 6.302 8.083 -4.498 1.00 8.53 H new ATOM 686 N CYS A 47 1.977 3.650 -0.665 1.00 1.90 N ATOM 687 CA CYS A 47 2.611 4.421 0.400 1.00 1.78 C ATOM 688 C CYS A 47 4.083 4.737 0.086 1.00 2.15 C ATOM 689 O CYS A 47 4.678 4.196 -0.843 1.00 2.54 O ATOM 690 CB CYS A 47 2.449 3.639 1.706 1.00 1.41 C ATOM 691 SG CYS A 47 3.726 2.402 1.928 1.00 1.29 S ATOM 0 H CYS A 47 2.065 2.641 -0.541 1.00 1.90 H new ATOM 0 HA CYS A 47 2.125 5.392 0.494 1.00 1.78 H new ATOM 0 HB2 CYS A 47 2.470 4.333 2.546 1.00 1.41 H new ATOM 0 HB3 CYS A 47 1.473 3.155 1.717 1.00 1.41 H new ATOM 0 HG CYS A 47 3.534 1.777 3.052 1.00 1.29 H new ATOM 696 N ARG A 48 4.688 5.598 0.910 1.00 2.18 N ATOM 697 CA ARG A 48 6.112 5.967 0.877 1.00 2.66 C ATOM 698 C ARG A 48 6.989 5.055 1.752 1.00 2.63 C ATOM 699 O ARG A 48 8.140 5.408 2.026 1.00 3.18 O ATOM 700 CB ARG A 48 6.273 7.448 1.279 1.00 3.22 C ATOM 701 CG ARG A 48 5.395 8.456 0.526 1.00 2.52 C ATOM 702 CD ARG A 48 5.637 8.425 -0.987 1.00 3.04 C ATOM 703 NE ARG A 48 4.915 9.520 -1.653 1.00 3.42 N ATOM 704 CZ ARG A 48 5.400 10.707 -1.979 1.00 4.14 C ATOM 705 NH1 ARG A 48 6.605 11.095 -1.677 1.00 4.83 N ATOM 706 NH2 ARG A 48 4.672 11.566 -2.623 1.00 4.98 N ATOM 0 H ARG A 48 4.179 6.079 1.651 1.00 2.18 H new ATOM 0 HA ARG A 48 6.464 5.828 -0.145 1.00 2.66 H new ATOM 0 HB2 ARG A 48 6.061 7.538 2.344 1.00 3.22 H new ATOM 0 HB3 ARG A 48 7.316 7.730 1.137 1.00 3.22 H new ATOM 0 HG2 ARG A 48 4.346 8.242 0.728 1.00 2.52 H new ATOM 0 HG3 ARG A 48 5.594 9.459 0.903 1.00 2.52 H new ATOM 0 HD2 ARG A 48 6.704 8.510 -1.191 1.00 3.04 H new ATOM 0 HD3 ARG A 48 5.310 7.468 -1.393 1.00 3.04 H new ATOM 0 HE ARG A 48 3.938 9.346 -1.888 1.00 3.42 H new ATOM 0 HH11 ARG A 48 7.228 10.472 -1.163 1.00 4.83 H new ATOM 0 HH12 ARG A 48 6.927 12.022 -1.954 1.00 4.83 H new ATOM 0 HH21 ARG A 48 3.715 11.329 -2.884 1.00 4.98 H new ATOM 0 HH22 ARG A 48 5.057 12.478 -2.869 1.00 4.98 H new ATOM 720 N LEU A 49 6.444 3.935 2.246 1.00 2.15 N ATOM 721 CA LEU A 49 7.029 3.081 3.296 1.00 2.32 C ATOM 722 C LEU A 49 7.334 1.636 2.818 1.00 2.11 C ATOM 723 O LEU A 49 7.844 0.811 3.582 1.00 2.90 O ATOM 724 CB LEU A 49 6.088 3.159 4.520 1.00 2.89 C ATOM 725 CG LEU A 49 6.731 2.902 5.895 1.00 3.79 C ATOM 726 CD1 LEU A 49 7.664 4.041 6.319 1.00 4.13 C ATOM 727 CD2 LEU A 49 5.646 2.813 6.972 1.00 4.88 C ATOM 0 H LEU A 49 5.547 3.582 1.913 1.00 2.15 H new ATOM 0 HA LEU A 49 8.017 3.449 3.575 1.00 2.32 H new ATOM 0 HB2 LEU A 49 5.630 4.148 4.536 1.00 2.89 H new ATOM 0 HB3 LEU A 49 5.283 2.437 4.379 1.00 2.89 H new ATOM 0 HG LEU A 49 7.294 1.974 5.800 1.00 3.79 H new ATOM 0 HD11 LEU A 49 8.094 3.815 7.295 1.00 4.13 H new ATOM 0 HD12 LEU A 49 8.464 4.148 5.586 1.00 4.13 H new ATOM 0 HD13 LEU A 49 7.099 4.971 6.378 1.00 4.13 H new ATOM 0 HD21 LEU A 49 6.110 2.631 7.941 1.00 4.88 H new ATOM 0 HD22 LEU A 49 5.089 3.750 7.006 1.00 4.88 H new ATOM 0 HD23 LEU A 49 4.965 1.995 6.736 1.00 4.88 H new ATOM 739 N TYR A 50 7.052 1.348 1.542 1.00 1.57 N ATOM 740 CA TYR A 50 7.616 0.266 0.714 1.00 1.88 C ATOM 741 C TYR A 50 7.759 -1.097 1.415 1.00 2.80 C ATOM 742 O TYR A 50 8.830 -1.709 1.435 1.00 3.76 O ATOM 743 CB TYR A 50 8.910 0.746 0.028 1.00 2.94 C ATOM 744 CG TYR A 50 8.836 2.139 -0.581 1.00 3.04 C ATOM 745 CD1 TYR A 50 7.722 2.536 -1.349 1.00 4.42 C ATOM 746 CD2 TYR A 50 9.868 3.064 -0.330 1.00 3.34 C ATOM 747 CE1 TYR A 50 7.623 3.857 -1.817 1.00 5.34 C ATOM 748 CE2 TYR A 50 9.773 4.386 -0.806 1.00 4.76 C ATOM 749 CZ TYR A 50 8.639 4.791 -1.540 1.00 5.47 C ATOM 750 OH TYR A 50 8.518 6.067 -1.986 1.00 7.00 O ATOM 0 H TYR A 50 6.375 1.903 1.019 1.00 1.57 H new ATOM 0 HA TYR A 50 6.875 0.051 -0.056 1.00 1.88 H new ATOM 0 HB2 TYR A 50 9.719 0.728 0.758 1.00 2.94 H new ATOM 0 HB3 TYR A 50 9.172 0.036 -0.756 1.00 2.94 H new ATOM 0 HD1 TYR A 50 6.943 1.823 -1.578 1.00 4.42 H new ATOM 0 HD2 TYR A 50 10.738 2.757 0.231 1.00 3.34 H new ATOM 0 HE1 TYR A 50 6.761 4.158 -2.394 1.00 5.34 H new ATOM 0 HE2 TYR A 50 10.568 5.089 -0.609 1.00 4.76 H new ATOM 0 HH TYR A 50 7.825 6.107 -2.678 1.00 7.00 H new