USER MOD reduce.3.24.130724 H: found=0, std=0, add=515, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 517 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 12 GLN : amide:sc= 1.5 K(o=-1.5,f=-2.2) USER MOD Set 1.2: A 55 CYS SG : rot -142:sc= 0.661 USER MOD Set 1.3: A 75 CYS SG : rot -108:sc= -3.67! USER MOD Set 2.1: A 33 GLN : amide:sc= 0.868 X(o=1.7,f=1.5) USER MOD Set 2.2: A 35 SER OG : rot -140:sc= 0.804 USER MOD Set 3.1: A 21 TYR OH : rot -2:sc= -0.0497 USER MOD Set 3.2: A 50 ASN : amide:sc= -2.55! C(o=-2.6!,f=-7.6!) USER MOD Single : A 15 LYS NZ :NH3+ -157:sc= 1.19 (180deg=0.269) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.111) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -1.4! K(o=-1.4!,f=-0.021) USER MOD Single : A 39 LYS NZ :NH3+ -171:sc= 2.5 (180deg=2.29) USER MOD Single : A 40 ASN : amide:sc= -0.914 K(o=-0.91,f=-2.2!) USER MOD Single : A 43 THR OG1 : rot -89:sc= 1.23 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -2.21! C(o=-2.2!,f=-5.3!) USER MOD Single : A 56 LYS NZ :NH3+ 157:sc= 1.08 (180deg=0.383) USER MOD Single : A 57 THR OG1 : rot 59:sc= 1.27 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 MET CE :methyl 140:sc= -0.0191 (180deg=-2.56!) USER MOD Single : A 72 MET CE :methyl 156:sc= -0.111 (180deg=-0.739) USER MOD Single : A 73 THR OG1 : rot 84:sc= 0.57 USER MOD Single : A 76 GLN : amide:sc= -0.0651 K(o=-0.065,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 129 N ASP A 9 29.298 2.214 -9.905 1.00 10.57 N ATOM 130 CA ASP A 9 29.320 3.127 -8.769 1.00 10.51 C ATOM 131 C ASP A 9 28.220 2.793 -7.773 1.00 9.48 C ATOM 132 O ASP A 9 28.416 2.967 -6.571 1.00 9.50 O ATOM 133 CB ASP A 9 29.163 4.580 -9.231 1.00 11.48 C ATOM 134 CG ASP A 9 30.470 5.200 -9.676 1.00 12.16 C ATOM 135 OD1 ASP A 9 30.605 5.507 -10.881 1.00 12.46 O ATOM 136 OD2 ASP A 9 31.377 5.359 -8.831 1.00 12.54 O ATOM 0 HA ASP A 9 30.287 3.010 -8.279 1.00 10.51 H new ATOM 0 HB2 ASP A 9 28.449 4.619 -10.054 1.00 11.48 H new ATOM 0 HB3 ASP A 9 28.744 5.172 -8.417 1.00 11.48 H new ATOM 141 N ILE A 10 27.088 2.289 -8.290 1.00 8.74 N ATOM 142 CA ILE A 10 25.902 1.923 -7.496 1.00 7.86 C ATOM 143 C ILE A 10 25.735 2.753 -6.226 1.00 7.43 C ATOM 144 O ILE A 10 25.539 2.217 -5.138 1.00 6.73 O ATOM 145 CB ILE A 10 25.842 0.405 -7.171 1.00 7.25 C ATOM 146 CG1 ILE A 10 27.228 -0.259 -7.180 1.00 7.42 C ATOM 147 CG2 ILE A 10 24.922 -0.300 -8.153 1.00 7.55 C ATOM 148 CD1 ILE A 10 28.051 -0.015 -5.937 1.00 7.84 C ATOM 0 H ILE A 10 26.968 2.121 -9.289 1.00 8.74 H new ATOM 0 HA ILE A 10 25.057 2.161 -8.142 1.00 7.86 H new ATOM 0 HB ILE A 10 25.449 0.310 -6.159 1.00 7.25 H new ATOM 0 HG12 ILE A 10 27.101 -1.334 -7.310 1.00 7.42 H new ATOM 0 HG13 ILE A 10 27.784 0.103 -8.045 1.00 7.42 H new ATOM 0 HG21 ILE A 10 24.886 -1.364 -7.918 1.00 7.55 H new ATOM 0 HG22 ILE A 10 23.920 0.122 -8.080 1.00 7.55 H new ATOM 0 HG23 ILE A 10 25.300 -0.165 -9.167 1.00 7.55 H new ATOM 0 HD11 ILE A 10 29.012 -0.521 -6.032 1.00 7.84 H new ATOM 0 HD12 ILE A 10 28.215 1.056 -5.813 1.00 7.84 H new ATOM 0 HD13 ILE A 10 27.521 -0.404 -5.068 1.00 7.84 H new ATOM 160 N ARG A 11 25.799 4.070 -6.390 1.00 8.07 N ATOM 161 CA ARG A 11 25.625 5.004 -5.286 1.00 7.96 C ATOM 162 C ARG A 11 24.160 5.369 -5.181 1.00 7.79 C ATOM 163 O ARG A 11 23.361 4.987 -6.038 1.00 8.29 O ATOM 164 CB ARG A 11 26.448 6.273 -5.521 1.00 9.08 C ATOM 165 CG ARG A 11 27.893 6.007 -5.897 1.00 9.98 C ATOM 166 CD ARG A 11 28.655 7.298 -6.135 1.00 10.66 C ATOM 167 NE ARG A 11 29.963 7.056 -6.742 1.00 11.50 N ATOM 168 CZ ARG A 11 30.987 7.901 -6.671 1.00 12.34 C ATOM 169 NH1 ARG A 11 30.870 9.048 -6.010 1.00 12.46 N ATOM 170 NH2 ARG A 11 32.125 7.599 -7.279 1.00 13.19 N ATOM 0 H ARG A 11 25.972 4.518 -7.290 1.00 8.07 H new ATOM 0 HA ARG A 11 25.966 4.534 -4.363 1.00 7.96 H new ATOM 0 HB2 ARG A 11 25.979 6.857 -6.312 1.00 9.08 H new ATOM 0 HB3 ARG A 11 26.424 6.882 -4.618 1.00 9.08 H new ATOM 0 HG2 ARG A 11 28.378 5.439 -5.103 1.00 9.98 H new ATOM 0 HG3 ARG A 11 27.928 5.392 -6.796 1.00 9.98 H new ATOM 0 HD2 ARG A 11 28.070 7.951 -6.783 1.00 10.66 H new ATOM 0 HD3 ARG A 11 28.786 7.822 -5.188 1.00 10.66 H new ATOM 0 HE ARG A 11 30.098 6.183 -7.252 1.00 11.50 H new ATOM 0 HH11 ARG A 11 29.990 9.285 -5.552 1.00 12.46 H new ATOM 0 HH12 ARG A 11 31.660 9.691 -5.960 1.00 12.46 H new ATOM 0 HH21 ARG A 11 32.210 6.724 -7.796 1.00 13.19 H new ATOM 0 HH22 ARG A 11 32.916 8.241 -7.230 1.00 13.19 H new ATOM 184 N GLN A 12 23.796 6.104 -4.148 1.00 7.29 N ATOM 185 CA GLN A 12 22.415 6.518 -3.999 1.00 7.16 C ATOM 186 C GLN A 12 22.185 7.863 -4.655 1.00 7.82 C ATOM 187 O GLN A 12 22.609 8.897 -4.135 1.00 8.10 O ATOM 188 CB GLN A 12 21.998 6.602 -2.537 1.00 6.33 C ATOM 189 CG GLN A 12 20.490 6.713 -2.369 1.00 6.44 C ATOM 190 CD GLN A 12 20.070 6.998 -0.945 1.00 6.33 C ATOM 191 OE1 GLN A 12 20.773 6.660 0.006 1.00 6.37 O ATOM 192 NE2 GLN A 12 18.907 7.606 -0.789 1.00 6.60 N ATOM 0 H GLN A 12 24.425 6.422 -3.411 1.00 7.29 H new ATOM 0 HA GLN A 12 21.806 5.758 -4.489 1.00 7.16 H new ATOM 0 HB2 GLN A 12 22.356 5.718 -2.009 1.00 6.33 H new ATOM 0 HB3 GLN A 12 22.477 7.465 -2.075 1.00 6.33 H new ATOM 0 HG2 GLN A 12 20.116 7.506 -3.017 1.00 6.44 H new ATOM 0 HG3 GLN A 12 20.025 5.784 -2.700 1.00 6.44 H new ATOM 0 HE21 GLN A 12 18.356 7.869 -1.606 1.00 6.60 H new ATOM 0 HE22 GLN A 12 18.561 7.812 0.148 1.00 6.60 H new ATOM 201 N GLY A 13 21.541 7.842 -5.808 1.00 8.30 N ATOM 202 CA GLY A 13 21.112 9.070 -6.432 1.00 9.01 C ATOM 203 C GLY A 13 20.068 9.766 -5.586 1.00 8.63 C ATOM 204 O GLY A 13 19.356 9.108 -4.822 1.00 7.84 O ATOM 0 H GLY A 13 21.307 6.994 -6.324 1.00 8.30 H new ATOM 0 HA2 GLY A 13 21.968 9.729 -6.576 1.00 9.01 H new ATOM 0 HA3 GLY A 13 20.704 8.858 -7.420 1.00 9.01 H new ATOM 208 N PRO A 14 19.940 11.091 -5.700 1.00 9.33 N ATOM 209 CA PRO A 14 19.020 11.871 -4.861 1.00 9.17 C ATOM 210 C PRO A 14 17.545 11.558 -5.126 1.00 8.90 C ATOM 211 O PRO A 14 16.658 12.151 -4.515 1.00 8.50 O ATOM 212 CB PRO A 14 19.344 13.321 -5.238 1.00 10.25 C ATOM 213 CG PRO A 14 19.941 13.242 -6.600 1.00 10.91 C ATOM 214 CD PRO A 14 20.686 11.940 -6.647 1.00 10.46 C ATOM 0 HA PRO A 14 19.155 11.646 -3.803 1.00 9.17 H new ATOM 0 HB2 PRO A 14 18.446 13.939 -5.236 1.00 10.25 H new ATOM 0 HB3 PRO A 14 20.040 13.767 -4.528 1.00 10.25 H new ATOM 0 HG2 PRO A 14 19.168 13.278 -7.368 1.00 10.91 H new ATOM 0 HG3 PRO A 14 20.611 14.082 -6.782 1.00 10.91 H new ATOM 0 HD2 PRO A 14 20.691 11.515 -7.651 1.00 10.46 H new ATOM 0 HD3 PRO A 14 21.727 12.060 -6.346 1.00 10.46 H new ATOM 222 N LYS A 15 17.289 10.628 -6.036 1.00 9.36 N ATOM 223 CA LYS A 15 15.926 10.235 -6.370 1.00 9.53 C ATOM 224 C LYS A 15 15.686 8.752 -6.086 1.00 9.20 C ATOM 225 O LYS A 15 14.602 8.234 -6.356 1.00 9.66 O ATOM 226 CB LYS A 15 15.641 10.546 -7.849 1.00 10.67 C ATOM 227 CG LYS A 15 16.613 9.899 -8.839 1.00 11.41 C ATOM 228 CD LYS A 15 16.268 8.443 -9.126 1.00 12.05 C ATOM 229 CE LYS A 15 17.260 7.809 -10.085 1.00 12.96 C ATOM 230 NZ LYS A 15 16.904 6.400 -10.404 1.00 13.55 N ATOM 0 H LYS A 15 18.010 10.130 -6.558 1.00 9.36 H new ATOM 0 HA LYS A 15 15.244 10.808 -5.741 1.00 9.53 H new ATOM 0 HB2 LYS A 15 14.629 10.217 -8.087 1.00 10.67 H new ATOM 0 HB3 LYS A 15 15.666 11.627 -7.990 1.00 10.67 H new ATOM 0 HG2 LYS A 15 16.605 10.462 -9.772 1.00 11.41 H new ATOM 0 HG3 LYS A 15 17.626 9.958 -8.440 1.00 11.41 H new ATOM 0 HD2 LYS A 15 16.255 7.881 -8.192 1.00 12.05 H new ATOM 0 HD3 LYS A 15 15.265 8.383 -9.548 1.00 12.05 H new ATOM 0 HE2 LYS A 15 17.297 8.391 -11.006 1.00 12.96 H new ATOM 0 HE3 LYS A 15 18.258 7.841 -9.648 1.00 12.96 H new ATOM 0 HZ1 LYS A 15 17.754 5.890 -10.718 1.00 13.55 H new ATOM 0 HZ2 LYS A 15 16.517 5.939 -9.556 1.00 13.55 H new ATOM 0 HZ3 LYS A 15 16.192 6.385 -11.162 1.00 13.55 H new ATOM 244 N GLU A 16 16.690 8.076 -5.536 1.00 8.57 N ATOM 245 CA GLU A 16 16.656 6.625 -5.446 1.00 8.39 C ATOM 246 C GLU A 16 16.043 6.154 -4.132 1.00 7.72 C ATOM 247 O GLU A 16 16.543 6.480 -3.053 1.00 6.94 O ATOM 248 CB GLU A 16 18.061 6.044 -5.582 1.00 8.10 C ATOM 249 CG GLU A 16 18.073 4.678 -6.245 1.00 8.26 C ATOM 250 CD GLU A 16 17.832 4.776 -7.736 1.00 9.36 C ATOM 251 OE1 GLU A 16 18.804 4.650 -8.510 1.00 9.85 O ATOM 252 OE2 GLU A 16 16.677 5.007 -8.147 1.00 9.91 O ATOM 0 H GLU A 16 17.530 8.508 -5.150 1.00 8.57 H new ATOM 0 HA GLU A 16 16.031 6.270 -6.266 1.00 8.39 H new ATOM 0 HB2 GLU A 16 18.678 6.730 -6.163 1.00 8.10 H new ATOM 0 HB3 GLU A 16 18.514 5.967 -4.594 1.00 8.10 H new ATOM 0 HG2 GLU A 16 19.032 4.194 -6.063 1.00 8.26 H new ATOM 0 HG3 GLU A 16 17.307 4.048 -5.793 1.00 8.26 H new ATOM 259 N PRO A 17 14.943 5.390 -4.208 1.00 8.28 N ATOM 260 CA PRO A 17 14.344 4.743 -3.043 1.00 8.07 C ATOM 261 C PRO A 17 15.204 3.586 -2.542 1.00 7.31 C ATOM 262 O PRO A 17 15.792 2.855 -3.343 1.00 7.39 O ATOM 263 CB PRO A 17 12.994 4.221 -3.556 1.00 9.21 C ATOM 264 CG PRO A 17 12.803 4.856 -4.892 1.00 9.95 C ATOM 265 CD PRO A 17 14.179 5.111 -5.427 1.00 9.45 C ATOM 0 HA PRO A 17 14.245 5.429 -2.202 1.00 8.07 H new ATOM 0 HB2 PRO A 17 12.998 3.134 -3.635 1.00 9.21 H new ATOM 0 HB3 PRO A 17 12.186 4.488 -2.875 1.00 9.21 H new ATOM 0 HG2 PRO A 17 12.240 4.202 -5.558 1.00 9.95 H new ATOM 0 HG3 PRO A 17 12.239 5.785 -4.806 1.00 9.95 H new ATOM 0 HD2 PRO A 17 14.572 4.248 -5.965 1.00 9.45 H new ATOM 0 HD3 PRO A 17 14.196 5.953 -6.119 1.00 9.45 H new ATOM 273 N PHE A 18 15.268 3.433 -1.224 1.00 6.75 N ATOM 274 CA PHE A 18 16.164 2.472 -0.577 1.00 6.11 C ATOM 275 C PHE A 18 16.136 1.089 -1.230 1.00 6.56 C ATOM 276 O PHE A 18 17.170 0.596 -1.677 1.00 6.14 O ATOM 277 CB PHE A 18 15.807 2.340 0.902 1.00 6.14 C ATOM 278 CG PHE A 18 16.803 1.538 1.690 1.00 5.98 C ATOM 279 CD1 PHE A 18 16.541 0.217 2.021 1.00 6.36 C ATOM 280 CD2 PHE A 18 17.999 2.101 2.099 1.00 5.83 C ATOM 281 CE1 PHE A 18 17.454 -0.524 2.744 1.00 6.55 C ATOM 282 CE2 PHE A 18 18.916 1.366 2.822 1.00 6.04 C ATOM 283 CZ PHE A 18 18.644 0.058 3.151 1.00 6.38 C ATOM 0 H PHE A 18 14.700 3.971 -0.570 1.00 6.75 H new ATOM 0 HA PHE A 18 17.175 2.863 -0.694 1.00 6.11 H new ATOM 0 HB2 PHE A 18 15.727 3.336 1.339 1.00 6.14 H new ATOM 0 HB3 PHE A 18 14.826 1.874 0.990 1.00 6.14 H new ATOM 0 HD1 PHE A 18 15.612 -0.237 1.710 1.00 6.36 H new ATOM 0 HD2 PHE A 18 18.217 3.129 1.849 1.00 5.83 H new ATOM 0 HE1 PHE A 18 17.242 -1.554 2.992 1.00 6.55 H new ATOM 0 HE2 PHE A 18 19.848 1.818 3.130 1.00 6.04 H new ATOM 0 HZ PHE A 18 19.357 -0.514 3.726 1.00 6.38 H new ATOM 293 N ARG A 19 14.956 0.477 -1.287 1.00 7.57 N ATOM 294 CA ARG A 19 14.804 -0.888 -1.781 1.00 8.30 C ATOM 295 C ARG A 19 15.416 -1.074 -3.174 1.00 8.53 C ATOM 296 O ARG A 19 16.011 -2.115 -3.457 1.00 8.98 O ATOM 297 CB ARG A 19 13.323 -1.257 -1.800 1.00 9.53 C ATOM 298 CG ARG A 19 13.041 -2.706 -2.151 1.00 10.28 C ATOM 299 CD ARG A 19 13.616 -3.663 -1.116 1.00 11.35 C ATOM 300 NE ARG A 19 13.264 -5.052 -1.408 1.00 12.03 N ATOM 301 CZ ARG A 19 13.983 -6.106 -1.017 1.00 13.02 C ATOM 302 NH1 ARG A 19 15.091 -5.939 -0.306 1.00 13.43 N ATOM 303 NH2 ARG A 19 13.586 -7.331 -1.334 1.00 13.72 N ATOM 0 H ARG A 19 14.081 0.912 -0.993 1.00 7.57 H new ATOM 0 HA ARG A 19 15.345 -1.551 -1.106 1.00 8.30 H new ATOM 0 HB2 ARG A 19 12.896 -1.044 -0.820 1.00 9.53 H new ATOM 0 HB3 ARG A 19 12.811 -0.616 -2.518 1.00 9.53 H new ATOM 0 HG2 ARG A 19 11.964 -2.858 -2.228 1.00 10.28 H new ATOM 0 HG3 ARG A 19 13.465 -2.932 -3.129 1.00 10.28 H new ATOM 0 HD2 ARG A 19 14.701 -3.561 -1.089 1.00 11.35 H new ATOM 0 HD3 ARG A 19 13.246 -3.394 -0.127 1.00 11.35 H new ATOM 0 HE ARG A 19 12.414 -5.226 -1.945 1.00 12.03 H new ATOM 0 HH11 ARG A 19 15.399 -5.000 -0.054 1.00 13.43 H new ATOM 0 HH12 ARG A 19 15.635 -6.750 -0.011 1.00 13.43 H new ATOM 0 HH21 ARG A 19 12.732 -7.466 -1.876 1.00 13.72 H new ATOM 0 HH22 ARG A 19 14.134 -8.138 -1.036 1.00 13.72 H new ATOM 317 N ASP A 20 15.293 -0.066 -4.030 1.00 8.44 N ATOM 318 CA ASP A 20 15.824 -0.160 -5.387 1.00 9.01 C ATOM 319 C ASP A 20 17.314 0.129 -5.379 1.00 8.27 C ATOM 320 O ASP A 20 18.098 -0.573 -6.011 1.00 8.68 O ATOM 321 CB ASP A 20 15.114 0.817 -6.319 1.00 9.59 C ATOM 322 CG ASP A 20 15.577 0.688 -7.760 1.00 10.55 C ATOM 323 OD1 ASP A 20 15.225 -0.312 -8.415 1.00 11.24 O ATOM 324 OD2 ASP A 20 16.308 1.577 -8.241 1.00 10.78 O ATOM 0 H ASP A 20 14.835 0.819 -3.812 1.00 8.44 H new ATOM 0 HA ASP A 20 15.651 -1.172 -5.753 1.00 9.01 H new ATOM 0 HB2 ASP A 20 14.039 0.645 -6.270 1.00 9.59 H new ATOM 0 HB3 ASP A 20 15.290 1.836 -5.974 1.00 9.59 H new ATOM 329 N TYR A 21 17.689 1.164 -4.637 1.00 7.30 N ATOM 330 CA TYR A 21 19.088 1.519 -4.426 1.00 6.73 C ATOM 331 C TYR A 21 19.885 0.300 -3.972 1.00 6.19 C ATOM 332 O TYR A 21 20.968 0.016 -4.484 1.00 6.24 O ATOM 333 CB TYR A 21 19.163 2.641 -3.382 1.00 6.06 C ATOM 334 CG TYR A 21 20.535 2.889 -2.791 1.00 5.92 C ATOM 335 CD1 TYR A 21 20.715 3.076 -1.426 1.00 6.01 C ATOM 336 CD2 TYR A 21 21.656 2.917 -3.609 1.00 6.13 C ATOM 337 CE1 TYR A 21 21.972 3.283 -0.897 1.00 6.36 C ATOM 338 CE2 TYR A 21 22.918 3.126 -3.087 1.00 6.47 C ATOM 339 CZ TYR A 21 23.034 3.384 -1.678 1.00 6.60 C ATOM 340 OH TYR A 21 24.322 3.497 -1.200 1.00 7.29 O ATOM 0 H TYR A 21 17.030 1.782 -4.163 1.00 7.30 H new ATOM 0 HA TYR A 21 19.524 1.869 -5.362 1.00 6.73 H new ATOM 0 HB2 TYR A 21 18.812 3.565 -3.841 1.00 6.06 H new ATOM 0 HB3 TYR A 21 18.474 2.406 -2.571 1.00 6.06 H new ATOM 0 HD1 TYR A 21 19.858 3.059 -0.769 1.00 6.01 H new ATOM 0 HD2 TYR A 21 21.540 2.773 -4.673 1.00 6.13 H new ATOM 0 HE1 TYR A 21 22.091 3.364 0.173 1.00 6.36 H new ATOM 0 HE2 TYR A 21 23.793 3.096 -3.720 1.00 6.47 H new ATOM 0 HH TYR A 21 24.307 3.520 -0.220 1.00 7.29 H new ATOM 350 N VAL A 22 19.310 -0.432 -3.040 1.00 5.96 N ATOM 351 CA VAL A 22 19.950 -1.612 -2.478 1.00 5.81 C ATOM 352 C VAL A 22 19.889 -2.777 -3.461 1.00 6.77 C ATOM 353 O VAL A 22 20.814 -3.581 -3.540 1.00 6.77 O ATOM 354 CB VAL A 22 19.299 -2.014 -1.137 1.00 5.93 C ATOM 355 CG1 VAL A 22 19.871 -3.321 -0.608 1.00 6.61 C ATOM 356 CG2 VAL A 22 19.488 -0.904 -0.116 1.00 5.41 C ATOM 0 H VAL A 22 18.390 -0.230 -2.650 1.00 5.96 H new ATOM 0 HA VAL A 22 20.995 -1.365 -2.290 1.00 5.81 H new ATOM 0 HB VAL A 22 18.234 -2.166 -1.311 1.00 5.93 H new ATOM 0 HG11 VAL A 22 19.390 -3.573 0.337 1.00 6.61 H new ATOM 0 HG12 VAL A 22 19.690 -4.116 -1.331 1.00 6.61 H new ATOM 0 HG13 VAL A 22 20.944 -3.211 -0.451 1.00 6.61 H new ATOM 0 HG21 VAL A 22 19.026 -1.195 0.827 1.00 5.41 H new ATOM 0 HG22 VAL A 22 20.553 -0.730 0.040 1.00 5.41 H new ATOM 0 HG23 VAL A 22 19.021 0.010 -0.482 1.00 5.41 H new ATOM 366 N ASP A 23 18.808 -2.844 -4.227 1.00 7.71 N ATOM 367 CA ASP A 23 18.638 -3.898 -5.223 1.00 8.82 C ATOM 368 C ASP A 23 19.757 -3.836 -6.254 1.00 8.87 C ATOM 369 O ASP A 23 20.295 -4.863 -6.673 1.00 9.30 O ATOM 370 CB ASP A 23 17.282 -3.761 -5.921 1.00 9.88 C ATOM 371 CG ASP A 23 16.997 -4.910 -6.864 1.00 11.09 C ATOM 372 OD1 ASP A 23 17.205 -4.752 -8.082 1.00 11.57 O ATOM 373 OD2 ASP A 23 16.562 -5.981 -6.390 1.00 11.68 O ATOM 0 H ASP A 23 18.034 -2.181 -4.179 1.00 7.71 H new ATOM 0 HA ASP A 23 18.677 -4.861 -4.714 1.00 8.82 H new ATOM 0 HB2 ASP A 23 16.494 -3.708 -5.170 1.00 9.88 H new ATOM 0 HB3 ASP A 23 17.256 -2.824 -6.477 1.00 9.88 H new ATOM 378 N ARG A 24 20.118 -2.618 -6.634 1.00 8.57 N ATOM 379 CA ARG A 24 21.199 -2.391 -7.581 1.00 8.91 C ATOM 380 C ARG A 24 22.520 -2.760 -6.935 1.00 8.10 C ATOM 381 O ARG A 24 23.332 -3.499 -7.494 1.00 8.53 O ATOM 382 CB ARG A 24 21.255 -0.917 -7.973 1.00 9.20 C ATOM 383 CG ARG A 24 19.926 -0.332 -8.400 1.00 9.35 C ATOM 384 CD ARG A 24 19.908 1.169 -8.174 1.00 9.42 C ATOM 385 NE ARG A 24 20.988 1.836 -8.900 1.00 10.13 N ATOM 386 CZ ARG A 24 21.779 2.774 -8.379 1.00 10.62 C ATOM 387 NH1 ARG A 24 21.626 3.162 -7.120 1.00 10.53 N ATOM 388 NH2 ARG A 24 22.731 3.314 -9.126 1.00 11.36 N ATOM 0 H ARG A 24 19.672 -1.765 -6.297 1.00 8.57 H new ATOM 0 HA ARG A 24 21.021 -3.002 -8.466 1.00 8.91 H new ATOM 0 HB2 ARG A 24 21.636 -0.343 -7.128 1.00 9.20 H new ATOM 0 HB3 ARG A 24 21.969 -0.797 -8.788 1.00 9.20 H new ATOM 0 HG2 ARG A 24 19.748 -0.549 -9.453 1.00 9.35 H new ATOM 0 HG3 ARG A 24 19.118 -0.800 -7.837 1.00 9.35 H new ATOM 0 HD2 ARG A 24 18.948 1.574 -8.495 1.00 9.42 H new ATOM 0 HD3 ARG A 24 20.002 1.378 -7.108 1.00 9.42 H new ATOM 0 HE ARG A 24 21.147 1.565 -9.871 1.00 10.13 H new ATOM 0 HH11 ARG A 24 20.898 2.742 -6.542 1.00 10.53 H new ATOM 0 HH12 ARG A 24 22.236 3.880 -6.730 1.00 10.53 H new ATOM 0 HH21 ARG A 24 22.854 3.011 -10.092 1.00 11.36 H new ATOM 0 HH22 ARG A 24 23.340 4.032 -8.735 1.00 11.36 H new ATOM 402 N PHE A 25 22.703 -2.233 -5.737 1.00 7.02 N ATOM 403 CA PHE A 25 23.926 -2.397 -4.981 1.00 6.32 C ATOM 404 C PHE A 25 24.188 -3.868 -4.654 1.00 6.59 C ATOM 405 O PHE A 25 25.334 -4.284 -4.514 1.00 6.62 O ATOM 406 CB PHE A 25 23.810 -1.570 -3.705 1.00 5.33 C ATOM 407 CG PHE A 25 25.094 -1.425 -2.951 1.00 4.98 C ATOM 408 CD1 PHE A 25 26.011 -0.451 -3.311 1.00 4.85 C ATOM 409 CD2 PHE A 25 25.382 -2.250 -1.877 1.00 5.26 C ATOM 410 CE1 PHE A 25 27.192 -0.307 -2.612 1.00 4.99 C ATOM 411 CE2 PHE A 25 26.560 -2.108 -1.178 1.00 5.43 C ATOM 412 CZ PHE A 25 27.468 -1.136 -1.546 1.00 5.29 C ATOM 0 H PHE A 25 21.997 -1.673 -5.259 1.00 7.02 H new ATOM 0 HA PHE A 25 24.771 -2.052 -5.576 1.00 6.32 H new ATOM 0 HB2 PHE A 25 23.437 -0.578 -3.961 1.00 5.33 H new ATOM 0 HB3 PHE A 25 23.068 -2.031 -3.053 1.00 5.33 H new ATOM 0 HD1 PHE A 25 25.800 0.201 -4.146 1.00 4.85 H new ATOM 0 HD2 PHE A 25 24.676 -3.013 -1.584 1.00 5.26 H new ATOM 0 HE1 PHE A 25 27.900 0.456 -2.900 1.00 4.99 H new ATOM 0 HE2 PHE A 25 26.773 -2.757 -0.342 1.00 5.43 H new ATOM 0 HZ PHE A 25 28.393 -1.025 -1.000 1.00 5.29 H new ATOM 422 N TYR A 26 23.127 -4.655 -4.544 1.00 7.06 N ATOM 423 CA TYR A 26 23.264 -6.061 -4.199 1.00 7.60 C ATOM 424 C TYR A 26 23.428 -6.915 -5.449 1.00 8.54 C ATOM 425 O TYR A 26 24.125 -7.932 -5.432 1.00 8.87 O ATOM 426 CB TYR A 26 22.055 -6.538 -3.388 1.00 8.10 C ATOM 427 CG TYR A 26 22.138 -7.995 -2.989 1.00 8.84 C ATOM 428 CD1 TYR A 26 21.455 -8.969 -3.706 1.00 9.57 C ATOM 429 CD2 TYR A 26 22.913 -8.397 -1.908 1.00 9.04 C ATOM 430 CE1 TYR A 26 21.543 -10.302 -3.357 1.00 10.37 C ATOM 431 CE2 TYR A 26 23.002 -9.728 -1.553 1.00 9.88 C ATOM 432 CZ TYR A 26 22.315 -10.677 -2.280 1.00 10.50 C ATOM 433 OH TYR A 26 22.409 -12.005 -1.936 1.00 11.44 O ATOM 0 H TYR A 26 22.166 -4.345 -4.688 1.00 7.06 H new ATOM 0 HA TYR A 26 24.160 -6.170 -3.588 1.00 7.60 H new ATOM 0 HB2 TYR A 26 21.965 -5.927 -2.490 1.00 8.10 H new ATOM 0 HB3 TYR A 26 21.149 -6.380 -3.973 1.00 8.10 H new ATOM 0 HD1 TYR A 26 20.846 -8.679 -4.549 1.00 9.57 H new ATOM 0 HD2 TYR A 26 23.454 -7.657 -1.337 1.00 9.04 H new ATOM 0 HE1 TYR A 26 21.008 -11.048 -3.927 1.00 10.37 H new ATOM 0 HE2 TYR A 26 23.607 -10.025 -0.709 1.00 9.88 H new ATOM 0 HH TYR A 26 22.993 -12.100 -1.155 1.00 11.44 H new ATOM 443 N LYS A 27 22.800 -6.497 -6.539 1.00 9.08 N ATOM 444 CA LYS A 27 22.796 -7.294 -7.755 1.00 10.12 C ATOM 445 C LYS A 27 24.185 -7.327 -8.389 1.00 10.01 C ATOM 446 O LYS A 27 24.543 -8.294 -9.057 1.00 10.69 O ATOM 447 CB LYS A 27 21.736 -6.775 -8.733 1.00 10.87 C ATOM 448 CG LYS A 27 22.144 -5.554 -9.542 1.00 11.19 C ATOM 449 CD LYS A 27 20.969 -5.023 -10.348 1.00 12.15 C ATOM 450 CE LYS A 27 21.388 -3.935 -11.322 1.00 12.87 C ATOM 451 NZ LYS A 27 22.205 -4.479 -12.439 1.00 13.47 N ATOM 0 H LYS A 27 22.290 -5.616 -6.605 1.00 9.08 H new ATOM 0 HA LYS A 27 22.534 -8.320 -7.498 1.00 10.12 H new ATOM 0 HB2 LYS A 27 21.477 -7.578 -9.423 1.00 10.87 H new ATOM 0 HB3 LYS A 27 20.834 -6.534 -8.171 1.00 10.87 H new ATOM 0 HG2 LYS A 27 22.513 -4.776 -8.874 1.00 11.19 H new ATOM 0 HG3 LYS A 27 22.963 -5.814 -10.213 1.00 11.19 H new ATOM 0 HD2 LYS A 27 20.507 -5.843 -10.898 1.00 12.15 H new ATOM 0 HD3 LYS A 27 20.213 -4.629 -9.669 1.00 12.15 H new ATOM 0 HE2 LYS A 27 20.501 -3.446 -11.725 1.00 12.87 H new ATOM 0 HE3 LYS A 27 21.959 -3.173 -10.792 1.00 12.87 H new ATOM 0 HZ1 LYS A 27 22.300 -3.758 -13.182 1.00 13.47 H new ATOM 0 HZ2 LYS A 27 23.148 -4.738 -12.085 1.00 13.47 H new ATOM 0 HZ3 LYS A 27 21.739 -5.322 -12.832 1.00 13.47 H new ATOM 465 N THR A 28 24.971 -6.281 -8.159 1.00 9.28 N ATOM 466 CA THR A 28 26.354 -6.263 -8.612 1.00 9.35 C ATOM 467 C THR A 28 27.206 -7.216 -7.766 1.00 8.90 C ATOM 468 O THR A 28 28.155 -7.823 -8.260 1.00 9.29 O ATOM 469 CB THR A 28 26.950 -4.832 -8.569 1.00 9.07 C ATOM 470 OG1 THR A 28 28.279 -4.828 -9.104 1.00 9.27 O ATOM 471 CG2 THR A 28 26.978 -4.280 -7.152 1.00 8.30 C ATOM 0 H THR A 28 24.675 -5.440 -7.664 1.00 9.28 H new ATOM 0 HA THR A 28 26.366 -6.599 -9.649 1.00 9.35 H new ATOM 0 HB THR A 28 26.307 -4.195 -9.176 1.00 9.07 H new ATOM 0 HG1 THR A 28 28.642 -3.918 -9.072 1.00 9.27 H new ATOM 0 HG21 THR A 28 27.402 -3.276 -7.161 1.00 8.30 H new ATOM 0 HG22 THR A 28 25.963 -4.242 -6.756 1.00 8.30 H new ATOM 0 HG23 THR A 28 27.589 -4.926 -6.522 1.00 8.30 H new ATOM 479 N LEU A 29 26.827 -7.374 -6.497 1.00 8.24 N ATOM 480 CA LEU A 29 27.566 -8.226 -5.569 1.00 8.03 C ATOM 481 C LEU A 29 27.401 -9.695 -5.928 1.00 8.87 C ATOM 482 O LEU A 29 28.319 -10.494 -5.757 1.00 9.09 O ATOM 483 CB LEU A 29 27.078 -8.005 -4.136 1.00 7.48 C ATOM 484 CG LEU A 29 27.171 -6.569 -3.625 1.00 7.10 C ATOM 485 CD1 LEU A 29 26.539 -6.464 -2.248 1.00 6.93 C ATOM 486 CD2 LEU A 29 28.620 -6.103 -3.585 1.00 6.99 C ATOM 0 H LEU A 29 26.009 -6.921 -6.089 1.00 8.24 H new ATOM 0 HA LEU A 29 28.620 -7.957 -5.643 1.00 8.03 H new ATOM 0 HB2 LEU A 29 26.039 -8.329 -4.070 1.00 7.48 H new ATOM 0 HB3 LEU A 29 27.655 -8.647 -3.471 1.00 7.48 H new ATOM 0 HG LEU A 29 26.626 -5.921 -4.311 1.00 7.10 H new ATOM 0 HD11 LEU A 29 26.610 -5.436 -1.892 1.00 6.93 H new ATOM 0 HD12 LEU A 29 25.490 -6.756 -2.306 1.00 6.93 H new ATOM 0 HD13 LEU A 29 27.062 -7.124 -1.556 1.00 6.93 H new ATOM 0 HD21 LEU A 29 28.662 -5.078 -3.218 1.00 6.99 H new ATOM 0 HD22 LEU A 29 29.192 -6.750 -2.920 1.00 6.99 H new ATOM 0 HD23 LEU A 29 29.044 -6.147 -4.588 1.00 6.99 H new ATOM 498 N ARG A 30 26.218 -10.051 -6.404 1.00 9.50 N ATOM 499 CA ARG A 30 25.932 -11.431 -6.765 1.00 10.45 C ATOM 500 C ARG A 30 26.476 -11.741 -8.154 1.00 10.98 C ATOM 501 O ARG A 30 26.776 -12.889 -8.479 1.00 11.61 O ATOM 502 CB ARG A 30 24.426 -11.690 -6.714 1.00 11.14 C ATOM 503 CG ARG A 30 23.648 -11.027 -7.836 1.00 11.16 C ATOM 504 CD ARG A 30 22.153 -11.248 -7.696 1.00 11.94 C ATOM 505 NE ARG A 30 21.421 -10.654 -8.808 1.00 12.66 N ATOM 506 CZ ARG A 30 20.114 -10.409 -8.801 1.00 13.44 C ATOM 507 NH1 ARG A 30 19.376 -10.716 -7.743 1.00 13.60 N ATOM 508 NH2 ARG A 30 19.547 -9.859 -9.862 1.00 14.19 N ATOM 0 H ARG A 30 25.442 -9.405 -6.549 1.00 9.50 H new ATOM 0 HA ARG A 30 26.424 -12.087 -6.047 1.00 10.45 H new ATOM 0 HB2 ARG A 30 24.251 -12.765 -6.750 1.00 11.14 H new ATOM 0 HB3 ARG A 30 24.039 -11.336 -5.759 1.00 11.14 H new ATOM 0 HG2 ARG A 30 23.858 -9.957 -7.841 1.00 11.16 H new ATOM 0 HG3 ARG A 30 23.985 -11.422 -8.794 1.00 11.16 H new ATOM 0 HD2 ARG A 30 21.944 -12.317 -7.651 1.00 11.94 H new ATOM 0 HD3 ARG A 30 21.806 -10.815 -6.758 1.00 11.94 H new ATOM 0 HE ARG A 30 21.946 -10.410 -9.647 1.00 12.66 H new ATOM 0 HH11 ARG A 30 19.810 -11.144 -6.925 1.00 13.60 H new ATOM 0 HH12 ARG A 30 18.374 -10.524 -7.747 1.00 13.60 H new ATOM 0 HH21 ARG A 30 20.112 -9.626 -10.679 1.00 14.19 H new ATOM 0 HH22 ARG A 30 18.545 -9.668 -9.863 1.00 14.19 H new ATOM 522 N ALA A 31 26.593 -10.703 -8.967 1.00 10.87 N ATOM 523 CA ALA A 31 27.089 -10.845 -10.329 1.00 11.56 C ATOM 524 C ALA A 31 28.605 -11.013 -10.361 1.00 11.34 C ATOM 525 O ALA A 31 29.147 -11.665 -11.256 1.00 11.93 O ATOM 526 CB ALA A 31 26.673 -9.648 -11.170 1.00 11.84 C ATOM 0 H ALA A 31 26.350 -9.747 -8.706 1.00 10.87 H new ATOM 0 HA ALA A 31 26.646 -11.748 -10.750 1.00 11.56 H new ATOM 0 HB1 ALA A 31 27.051 -9.768 -12.185 1.00 11.84 H new ATOM 0 HB2 ALA A 31 25.585 -9.580 -11.193 1.00 11.84 H new ATOM 0 HB3 ALA A 31 27.084 -8.737 -10.735 1.00 11.84 H new ATOM 532 N GLU A 32 29.289 -10.420 -9.390 1.00 10.61 N ATOM 533 CA GLU A 32 30.741 -10.516 -9.314 1.00 10.60 C ATOM 534 C GLU A 32 31.159 -11.819 -8.641 1.00 10.54 C ATOM 535 O GLU A 32 30.362 -12.753 -8.528 1.00 10.89 O ATOM 536 CB GLU A 32 31.319 -9.332 -8.539 1.00 10.22 C ATOM 537 CG GLU A 32 30.999 -9.366 -7.055 1.00 9.56 C ATOM 538 CD GLU A 32 31.664 -8.240 -6.297 1.00 9.48 C ATOM 539 OE1 GLU A 32 31.064 -7.152 -6.193 1.00 9.47 O ATOM 540 OE2 GLU A 32 32.790 -8.438 -5.792 1.00 9.62 O ATOM 0 H GLU A 32 28.862 -9.869 -8.646 1.00 10.61 H new ATOM 0 HA GLU A 32 31.132 -10.500 -10.331 1.00 10.60 H new ATOM 0 HB2 GLU A 32 32.401 -9.316 -8.669 1.00 10.22 H new ATOM 0 HB3 GLU A 32 30.933 -8.406 -8.965 1.00 10.22 H new ATOM 0 HG2 GLU A 32 29.919 -9.305 -6.917 1.00 9.56 H new ATOM 0 HG3 GLU A 32 31.320 -10.321 -6.638 1.00 9.56 H new ATOM 547 N GLN A 33 32.408 -11.875 -8.200 1.00 10.31 N ATOM 548 CA GLN A 33 32.914 -13.033 -7.486 1.00 10.45 C ATOM 549 C GLN A 33 32.115 -13.268 -6.205 1.00 10.39 C ATOM 550 O GLN A 33 31.586 -12.336 -5.589 1.00 10.09 O ATOM 551 CB GLN A 33 34.404 -12.860 -7.180 1.00 10.44 C ATOM 552 CG GLN A 33 34.720 -11.710 -6.243 1.00 10.76 C ATOM 553 CD GLN A 33 36.209 -11.458 -6.133 1.00 11.12 C ATOM 554 OE1 GLN A 33 36.769 -10.650 -6.879 1.00 11.23 O ATOM 555 NE2 GLN A 33 36.863 -12.163 -5.228 1.00 11.52 N ATOM 0 H GLN A 33 33.090 -11.127 -8.326 1.00 10.31 H new ATOM 0 HA GLN A 33 32.796 -13.912 -8.120 1.00 10.45 H new ATOM 0 HB2 GLN A 33 34.783 -13.784 -6.743 1.00 10.44 H new ATOM 0 HB3 GLN A 33 34.940 -12.708 -8.117 1.00 10.44 H new ATOM 0 HG2 GLN A 33 34.225 -10.806 -6.599 1.00 10.76 H new ATOM 0 HG3 GLN A 33 34.315 -11.927 -5.254 1.00 10.76 H new ATOM 0 HE21 GLN A 33 36.360 -12.820 -4.632 1.00 11.52 H new ATOM 0 HE22 GLN A 33 37.872 -12.050 -5.125 1.00 11.52 H new ATOM 564 N ALA A 34 32.038 -14.526 -5.821 1.00 10.90 N ATOM 565 CA ALA A 34 31.172 -14.971 -4.737 1.00 11.19 C ATOM 566 C ALA A 34 31.712 -14.596 -3.363 1.00 11.09 C ATOM 567 O ALA A 34 30.949 -14.573 -2.406 1.00 11.27 O ATOM 568 CB ALA A 34 30.956 -16.473 -4.820 1.00 11.97 C ATOM 0 H ALA A 34 32.577 -15.277 -6.253 1.00 10.90 H new ATOM 0 HA ALA A 34 30.219 -14.455 -4.859 1.00 11.19 H new ATOM 0 HB1 ALA A 34 30.307 -16.793 -4.005 1.00 11.97 H new ATOM 0 HB2 ALA A 34 30.490 -16.721 -5.773 1.00 11.97 H new ATOM 0 HB3 ALA A 34 31.916 -16.984 -4.742 1.00 11.97 H new ATOM 574 N SER A 35 33.018 -14.323 -3.284 1.00 11.05 N ATOM 575 CA SER A 35 33.701 -13.993 -2.022 1.00 11.21 C ATOM 576 C SER A 35 32.874 -13.050 -1.140 1.00 10.64 C ATOM 577 O SER A 35 32.917 -11.831 -1.301 1.00 10.19 O ATOM 578 CB SER A 35 35.049 -13.346 -2.339 1.00 11.48 C ATOM 579 OG SER A 35 35.723 -14.057 -3.363 1.00 12.02 O ATOM 0 H SER A 35 33.637 -14.324 -4.095 1.00 11.05 H new ATOM 0 HA SER A 35 33.839 -14.920 -1.465 1.00 11.21 H new ATOM 0 HB2 SER A 35 34.897 -12.312 -2.648 1.00 11.48 H new ATOM 0 HB3 SER A 35 35.666 -13.322 -1.441 1.00 11.48 H new ATOM 0 HG SER A 35 36.679 -14.106 -3.153 1.00 12.02 H new ATOM 585 N GLN A 36 32.137 -13.625 -0.196 1.00 10.85 N ATOM 586 CA GLN A 36 31.207 -12.864 0.629 1.00 10.51 C ATOM 587 C GLN A 36 31.925 -12.157 1.768 1.00 10.66 C ATOM 588 O GLN A 36 31.506 -11.085 2.197 1.00 10.26 O ATOM 589 CB GLN A 36 30.132 -13.783 1.203 1.00 11.11 C ATOM 590 CG GLN A 36 29.260 -14.445 0.150 1.00 11.25 C ATOM 591 CD GLN A 36 28.291 -15.449 0.739 1.00 11.80 C ATOM 592 OE1 GLN A 36 27.200 -15.660 0.212 1.00 12.14 O ATOM 593 NE2 GLN A 36 28.682 -16.079 1.834 1.00 12.09 N ATOM 0 H GLN A 36 32.167 -14.622 0.017 1.00 10.85 H new ATOM 0 HA GLN A 36 30.744 -12.111 -0.009 1.00 10.51 H new ATOM 0 HB2 GLN A 36 30.612 -14.557 1.802 1.00 11.11 H new ATOM 0 HB3 GLN A 36 29.497 -13.207 1.876 1.00 11.11 H new ATOM 0 HG2 GLN A 36 28.701 -13.679 -0.387 1.00 11.25 H new ATOM 0 HG3 GLN A 36 29.896 -14.946 -0.580 1.00 11.25 H new ATOM 0 HE21 GLN A 36 29.595 -15.876 2.241 1.00 12.09 H new ATOM 0 HE22 GLN A 36 28.071 -16.768 2.272 1.00 12.09 H new ATOM 602 N GLU A 37 33.012 -12.759 2.240 1.00 11.37 N ATOM 603 CA GLU A 37 33.744 -12.239 3.391 1.00 11.85 C ATOM 604 C GLU A 37 34.169 -10.788 3.184 1.00 11.40 C ATOM 605 O GLU A 37 34.170 -9.990 4.123 1.00 11.56 O ATOM 606 CB GLU A 37 34.962 -13.119 3.688 1.00 12.76 C ATOM 607 CG GLU A 37 35.930 -13.248 2.524 1.00 12.82 C ATOM 608 CD GLU A 37 37.114 -14.133 2.850 1.00 13.79 C ATOM 609 OE1 GLU A 37 38.009 -13.684 3.592 1.00 14.44 O ATOM 610 OE2 GLU A 37 37.153 -15.284 2.365 1.00 13.98 O ATOM 0 H GLU A 37 33.407 -13.611 1.842 1.00 11.37 H new ATOM 0 HA GLU A 37 33.072 -12.263 4.249 1.00 11.85 H new ATOM 0 HB2 GLU A 37 35.494 -12.708 4.546 1.00 12.76 H new ATOM 0 HB3 GLU A 37 34.618 -14.113 3.973 1.00 12.76 H new ATOM 0 HG2 GLU A 37 35.403 -13.655 1.661 1.00 12.82 H new ATOM 0 HG3 GLU A 37 36.288 -12.258 2.242 1.00 12.82 H new ATOM 617 N VAL A 38 34.517 -10.446 1.956 1.00 11.01 N ATOM 618 CA VAL A 38 34.911 -9.088 1.632 1.00 10.78 C ATOM 619 C VAL A 38 33.681 -8.209 1.451 1.00 9.91 C ATOM 620 O VAL A 38 33.615 -7.099 1.973 1.00 9.82 O ATOM 621 CB VAL A 38 35.764 -9.037 0.348 1.00 10.99 C ATOM 622 CG1 VAL A 38 36.210 -7.614 0.047 1.00 11.05 C ATOM 623 CG2 VAL A 38 36.966 -9.960 0.463 1.00 11.61 C ATOM 0 H VAL A 38 34.534 -11.092 1.166 1.00 11.01 H new ATOM 0 HA VAL A 38 35.511 -8.716 2.462 1.00 10.78 H new ATOM 0 HB VAL A 38 35.145 -9.381 -0.480 1.00 10.99 H new ATOM 0 HG11 VAL A 38 36.810 -7.606 -0.863 1.00 11.05 H new ATOM 0 HG12 VAL A 38 35.334 -6.979 -0.090 1.00 11.05 H new ATOM 0 HG13 VAL A 38 36.806 -7.236 0.878 1.00 11.05 H new ATOM 0 HG21 VAL A 38 37.554 -9.908 -0.454 1.00 11.61 H new ATOM 0 HG22 VAL A 38 37.583 -9.651 1.307 1.00 11.61 H new ATOM 0 HG23 VAL A 38 36.625 -10.984 0.618 1.00 11.61 H new ATOM 633 N LYS A 39 32.687 -8.741 0.752 1.00 9.40 N ATOM 634 CA LYS A 39 31.525 -7.958 0.348 1.00 8.62 C ATOM 635 C LYS A 39 30.638 -7.621 1.538 1.00 8.49 C ATOM 636 O LYS A 39 30.285 -6.466 1.752 1.00 8.00 O ATOM 637 CB LYS A 39 30.720 -8.719 -0.708 1.00 8.48 C ATOM 638 CG LYS A 39 31.538 -9.044 -1.943 1.00 8.87 C ATOM 639 CD LYS A 39 30.705 -9.689 -3.043 1.00 8.96 C ATOM 640 CE LYS A 39 30.156 -11.043 -2.625 1.00 9.53 C ATOM 641 NZ LYS A 39 29.607 -11.801 -3.780 1.00 9.78 N ATOM 0 H LYS A 39 32.662 -9.715 0.452 1.00 9.40 H new ATOM 0 HA LYS A 39 31.885 -7.021 -0.077 1.00 8.62 H new ATOM 0 HB2 LYS A 39 30.341 -9.644 -0.274 1.00 8.48 H new ATOM 0 HB3 LYS A 39 29.853 -8.124 -0.997 1.00 8.48 H new ATOM 0 HG2 LYS A 39 31.992 -8.130 -2.325 1.00 8.87 H new ATOM 0 HG3 LYS A 39 32.353 -9.714 -1.669 1.00 8.87 H new ATOM 0 HD2 LYS A 39 29.879 -9.029 -3.306 1.00 8.96 H new ATOM 0 HD3 LYS A 39 31.316 -9.807 -3.938 1.00 8.96 H new ATOM 0 HE2 LYS A 39 30.947 -11.625 -2.152 1.00 9.53 H new ATOM 0 HE3 LYS A 39 29.374 -10.903 -1.879 1.00 9.53 H new ATOM 0 HZ1 LYS A 39 29.108 -12.646 -3.435 1.00 9.78 H new ATOM 0 HZ2 LYS A 39 28.943 -11.198 -4.307 1.00 9.78 H new ATOM 0 HZ3 LYS A 39 30.385 -12.090 -4.407 1.00 9.78 H new ATOM 655 N ASN A 40 30.303 -8.632 2.317 1.00 9.12 N ATOM 656 CA ASN A 40 29.362 -8.483 3.429 1.00 9.38 C ATOM 657 C ASN A 40 29.852 -7.479 4.466 1.00 9.55 C ATOM 658 O ASN A 40 29.054 -6.745 5.046 1.00 9.39 O ATOM 659 CB ASN A 40 29.090 -9.835 4.096 1.00 10.35 C ATOM 660 CG ASN A 40 28.022 -10.638 3.374 1.00 10.85 C ATOM 661 OD1 ASN A 40 28.310 -11.385 2.438 1.00 10.92 O ATOM 662 ND2 ASN A 40 26.782 -10.498 3.813 1.00 11.43 N ATOM 0 H ASN A 40 30.669 -9.577 2.204 1.00 9.12 H new ATOM 0 HA ASN A 40 28.433 -8.098 3.008 1.00 9.38 H new ATOM 0 HB2 ASN A 40 30.014 -10.412 4.128 1.00 10.35 H new ATOM 0 HB3 ASN A 40 28.780 -9.671 5.128 1.00 10.35 H new ATOM 0 HD21 ASN A 40 26.023 -11.019 3.373 1.00 11.43 H new ATOM 0 HD22 ASN A 40 26.584 -9.869 4.591 1.00 11.43 H new ATOM 669 N ALA A 41 31.156 -7.439 4.692 1.00 10.04 N ATOM 670 CA ALA A 41 31.728 -6.505 5.656 1.00 10.52 C ATOM 671 C ALA A 41 31.902 -5.122 5.041 1.00 9.85 C ATOM 672 O ALA A 41 31.649 -4.106 5.689 1.00 10.08 O ATOM 673 CB ALA A 41 33.056 -7.033 6.177 1.00 11.43 C ATOM 0 H ALA A 41 31.837 -8.038 4.225 1.00 10.04 H new ATOM 0 HA ALA A 41 31.037 -6.413 6.494 1.00 10.52 H new ATOM 0 HB1 ALA A 41 33.472 -6.326 6.895 1.00 11.43 H new ATOM 0 HB2 ALA A 41 32.899 -7.995 6.664 1.00 11.43 H new ATOM 0 HB3 ALA A 41 33.750 -7.156 5.346 1.00 11.43 H new ATOM 679 N ALA A 42 32.327 -5.089 3.784 1.00 9.19 N ATOM 680 CA ALA A 42 32.533 -3.832 3.078 1.00 8.71 C ATOM 681 C ALA A 42 31.223 -3.089 2.893 1.00 7.86 C ATOM 682 O ALA A 42 31.114 -1.923 3.254 1.00 7.82 O ATOM 683 CB ALA A 42 33.189 -4.089 1.731 1.00 8.58 C ATOM 0 H ALA A 42 32.536 -5.921 3.232 1.00 9.19 H new ATOM 0 HA ALA A 42 33.193 -3.208 3.680 1.00 8.71 H new ATOM 0 HB1 ALA A 42 33.338 -3.142 1.212 1.00 8.58 H new ATOM 0 HB2 ALA A 42 34.153 -4.575 1.882 1.00 8.58 H new ATOM 0 HB3 ALA A 42 32.547 -4.734 1.131 1.00 8.58 H new ATOM 689 N THR A 43 30.230 -3.788 2.360 1.00 7.35 N ATOM 690 CA THR A 43 28.940 -3.196 2.014 1.00 6.63 C ATOM 691 C THR A 43 28.274 -2.489 3.193 1.00 6.87 C ATOM 692 O THR A 43 27.512 -1.547 2.992 1.00 6.42 O ATOM 693 CB THR A 43 27.980 -4.253 1.449 1.00 6.60 C ATOM 694 OG1 THR A 43 27.913 -5.380 2.330 1.00 6.93 O ATOM 695 CG2 THR A 43 28.437 -4.707 0.071 1.00 6.92 C ATOM 0 H THR A 43 30.294 -4.785 2.154 1.00 7.35 H new ATOM 0 HA THR A 43 29.152 -2.446 1.252 1.00 6.63 H new ATOM 0 HB THR A 43 26.990 -3.806 1.362 1.00 6.60 H new ATOM 0 HG1 THR A 43 28.613 -6.024 2.092 1.00 6.93 H new ATOM 0 HG21 THR A 43 27.745 -5.456 -0.313 1.00 6.92 H new ATOM 0 HG22 THR A 43 28.459 -3.852 -0.605 1.00 6.92 H new ATOM 0 HG23 THR A 43 29.435 -5.139 0.143 1.00 6.92 H new ATOM 703 N GLU A 44 28.566 -2.930 4.412 1.00 7.76 N ATOM 704 CA GLU A 44 28.009 -2.294 5.599 1.00 8.32 C ATOM 705 C GLU A 44 28.410 -0.827 5.643 1.00 8.48 C ATOM 706 O GLU A 44 27.565 0.062 5.725 1.00 8.35 O ATOM 707 CB GLU A 44 28.490 -3.003 6.862 1.00 9.53 C ATOM 708 CG GLU A 44 28.029 -4.443 6.954 1.00 10.03 C ATOM 709 CD GLU A 44 28.455 -5.108 8.241 1.00 11.07 C ATOM 710 OE1 GLU A 44 29.466 -5.840 8.229 1.00 11.69 O ATOM 711 OE2 GLU A 44 27.782 -4.909 9.271 1.00 11.42 O ATOM 0 H GLU A 44 29.182 -3.721 4.603 1.00 7.76 H new ATOM 0 HA GLU A 44 26.922 -2.365 5.552 1.00 8.32 H new ATOM 0 HB2 GLU A 44 29.579 -2.975 6.893 1.00 9.53 H new ATOM 0 HB3 GLU A 44 28.132 -2.458 7.735 1.00 9.53 H new ATOM 0 HG2 GLU A 44 26.943 -4.479 6.873 1.00 10.03 H new ATOM 0 HG3 GLU A 44 28.430 -5.004 6.110 1.00 10.03 H new ATOM 718 N THR A 45 29.705 -0.588 5.573 1.00 8.95 N ATOM 719 CA THR A 45 30.236 0.761 5.555 1.00 9.49 C ATOM 720 C THR A 45 30.096 1.379 4.162 1.00 8.79 C ATOM 721 O THR A 45 29.883 2.580 4.023 1.00 9.04 O ATOM 722 CB THR A 45 31.716 0.759 5.971 1.00 10.61 C ATOM 723 OG1 THR A 45 31.873 0.022 7.190 1.00 11.34 O ATOM 724 CG2 THR A 45 32.230 2.175 6.162 1.00 11.01 C ATOM 0 H THR A 45 30.415 -1.319 5.527 1.00 8.95 H new ATOM 0 HA THR A 45 29.664 1.359 6.265 1.00 9.49 H new ATOM 0 HB THR A 45 32.295 0.287 5.177 1.00 10.61 H new ATOM 0 HG1 THR A 45 32.817 0.021 7.452 1.00 11.34 H new ATOM 0 HG21 THR A 45 33.279 2.145 6.456 1.00 11.01 H new ATOM 0 HG22 THR A 45 32.131 2.727 5.227 1.00 11.01 H new ATOM 0 HG23 THR A 45 31.649 2.671 6.940 1.00 11.01 H new ATOM 732 N LEU A 46 30.206 0.537 3.141 1.00 8.07 N ATOM 733 CA LEU A 46 30.134 0.978 1.754 1.00 7.71 C ATOM 734 C LEU A 46 28.797 1.645 1.472 1.00 6.77 C ATOM 735 O LEU A 46 28.756 2.781 1.013 1.00 6.93 O ATOM 736 CB LEU A 46 30.318 -0.217 0.814 1.00 7.55 C ATOM 737 CG LEU A 46 31.114 0.051 -0.470 1.00 7.70 C ATOM 738 CD1 LEU A 46 30.483 1.161 -1.298 1.00 7.76 C ATOM 739 CD2 LEU A 46 32.550 0.392 -0.127 1.00 8.22 C ATOM 0 H LEU A 46 30.347 -0.467 3.251 1.00 8.07 H new ATOM 0 HA LEU A 46 30.931 1.701 1.583 1.00 7.71 H new ATOM 0 HB2 LEU A 46 30.816 -1.014 1.366 1.00 7.55 H new ATOM 0 HB3 LEU A 46 29.332 -0.589 0.535 1.00 7.55 H new ATOM 0 HG LEU A 46 31.097 -0.856 -1.074 1.00 7.70 H new ATOM 0 HD11 LEU A 46 31.074 1.323 -2.200 1.00 7.76 H new ATOM 0 HD12 LEU A 46 29.468 0.876 -1.576 1.00 7.76 H new ATOM 0 HD13 LEU A 46 30.454 2.080 -0.713 1.00 7.76 H new ATOM 0 HD21 LEU A 46 33.108 0.581 -1.044 1.00 8.22 H new ATOM 0 HD22 LEU A 46 32.572 1.282 0.501 1.00 8.22 H new ATOM 0 HD23 LEU A 46 33.004 -0.442 0.409 1.00 8.22 H new ATOM 751 N LEU A 47 27.712 0.937 1.781 1.00 5.99 N ATOM 752 CA LEU A 47 26.358 1.429 1.515 1.00 5.15 C ATOM 753 C LEU A 47 26.099 2.726 2.280 1.00 5.48 C ATOM 754 O LEU A 47 25.291 3.556 1.871 1.00 5.21 O ATOM 755 CB LEU A 47 25.327 0.367 1.919 1.00 4.73 C ATOM 756 CG LEU A 47 23.891 0.620 1.448 1.00 4.22 C ATOM 757 CD1 LEU A 47 23.772 0.409 -0.054 1.00 4.20 C ATOM 758 CD2 LEU A 47 22.921 -0.285 2.193 1.00 4.34 C ATOM 0 H LEU A 47 27.743 0.016 2.218 1.00 5.99 H new ATOM 0 HA LEU A 47 26.265 1.631 0.448 1.00 5.15 H new ATOM 0 HB2 LEU A 47 25.653 -0.597 1.528 1.00 4.73 H new ATOM 0 HB3 LEU A 47 25.324 0.285 3.006 1.00 4.73 H new ATOM 0 HG LEU A 47 23.636 1.657 1.667 1.00 4.22 H new ATOM 0 HD11 LEU A 47 22.744 0.594 -0.367 1.00 4.20 H new ATOM 0 HD12 LEU A 47 24.439 1.098 -0.572 1.00 4.20 H new ATOM 0 HD13 LEU A 47 24.047 -0.616 -0.300 1.00 4.20 H new ATOM 0 HD21 LEU A 47 21.905 -0.093 1.847 1.00 4.34 H new ATOM 0 HD22 LEU A 47 23.178 -1.327 2.004 1.00 4.34 H new ATOM 0 HD23 LEU A 47 22.984 -0.084 3.262 1.00 4.34 H new ATOM 770 N VAL A 48 26.796 2.880 3.397 1.00 6.32 N ATOM 771 CA VAL A 48 26.708 4.081 4.217 1.00 6.92 C ATOM 772 C VAL A 48 27.592 5.192 3.643 1.00 7.62 C ATOM 773 O VAL A 48 27.348 6.382 3.852 1.00 7.93 O ATOM 774 CB VAL A 48 27.123 3.757 5.674 1.00 7.91 C ATOM 775 CG1 VAL A 48 27.290 5.013 6.513 1.00 7.84 C ATOM 776 CG2 VAL A 48 26.102 2.832 6.317 1.00 8.67 C ATOM 0 H VAL A 48 27.438 2.176 3.761 1.00 6.32 H new ATOM 0 HA VAL A 48 25.676 4.432 4.214 1.00 6.92 H new ATOM 0 HB VAL A 48 28.091 3.258 5.634 1.00 7.91 H new ATOM 0 HG11 VAL A 48 27.581 4.737 7.527 1.00 7.84 H new ATOM 0 HG12 VAL A 48 28.062 5.645 6.073 1.00 7.84 H new ATOM 0 HG13 VAL A 48 26.347 5.559 6.542 1.00 7.84 H new ATOM 0 HG21 VAL A 48 26.405 2.612 7.341 1.00 8.67 H new ATOM 0 HG22 VAL A 48 25.126 3.316 6.324 1.00 8.67 H new ATOM 0 HG23 VAL A 48 26.043 1.904 5.748 1.00 8.67 H new ATOM 786 N GLN A 49 28.605 4.792 2.897 1.00 8.03 N ATOM 787 CA GLN A 49 29.554 5.723 2.309 1.00 8.97 C ATOM 788 C GLN A 49 28.983 6.367 1.049 1.00 8.65 C ATOM 789 O GLN A 49 29.026 7.587 0.894 1.00 9.36 O ATOM 790 CB GLN A 49 30.860 4.994 1.981 1.00 9.65 C ATOM 791 CG GLN A 49 31.882 5.853 1.255 1.00 10.72 C ATOM 792 CD GLN A 49 33.096 5.061 0.820 1.00 11.48 C ATOM 793 OE1 GLN A 49 34.074 4.945 1.557 1.00 11.55 O ATOM 794 NE2 GLN A 49 33.043 4.512 -0.383 1.00 12.22 N ATOM 0 H GLN A 49 28.794 3.813 2.681 1.00 8.03 H new ATOM 0 HA GLN A 49 29.752 6.514 3.033 1.00 8.97 H new ATOM 0 HB2 GLN A 49 31.302 4.627 2.907 1.00 9.65 H new ATOM 0 HB3 GLN A 49 30.633 4.121 1.368 1.00 9.65 H new ATOM 0 HG2 GLN A 49 31.416 6.307 0.381 1.00 10.72 H new ATOM 0 HG3 GLN A 49 32.197 6.667 1.907 1.00 10.72 H new ATOM 0 HE21 GLN A 49 32.212 4.633 -0.963 1.00 12.22 H new ATOM 0 HE22 GLN A 49 33.833 3.968 -0.731 1.00 12.22 H new ATOM 803 N ASN A 50 28.438 5.545 0.159 1.00 7.73 N ATOM 804 CA ASN A 50 27.961 6.032 -1.137 1.00 7.72 C ATOM 805 C ASN A 50 26.470 6.368 -1.114 1.00 7.17 C ATOM 806 O ASN A 50 25.851 6.563 -2.165 1.00 7.27 O ATOM 807 CB ASN A 50 28.265 5.017 -2.244 1.00 7.34 C ATOM 808 CG ASN A 50 27.491 3.718 -2.109 1.00 7.66 C ATOM 809 OD1 ASN A 50 27.119 3.307 -1.015 1.00 8.30 O ATOM 810 ND2 ASN A 50 27.268 3.049 -3.222 1.00 7.49 N ATOM 0 H ASN A 50 28.314 4.543 0.307 1.00 7.73 H new ATOM 0 HA ASN A 50 28.499 6.956 -1.349 1.00 7.72 H new ATOM 0 HB2 ASN A 50 28.037 5.467 -3.210 1.00 7.34 H new ATOM 0 HB3 ASN A 50 29.332 4.796 -2.239 1.00 7.34 H new ATOM 0 HD21 ASN A 50 26.771 2.159 -3.191 1.00 7.49 H new ATOM 0 HD22 ASN A 50 27.592 3.421 -4.115 1.00 7.49 H new ATOM 817 N ALA A 51 25.901 6.462 0.077 1.00 6.83 N ATOM 818 CA ALA A 51 24.514 6.869 0.219 1.00 6.42 C ATOM 819 C ALA A 51 24.405 8.384 0.213 1.00 7.39 C ATOM 820 O ALA A 51 25.409 9.092 0.344 1.00 8.36 O ATOM 821 CB ALA A 51 23.914 6.318 1.504 1.00 5.86 C ATOM 0 H ALA A 51 26.377 6.262 0.957 1.00 6.83 H new ATOM 0 HA ALA A 51 23.958 6.465 -0.627 1.00 6.42 H new ATOM 0 HB1 ALA A 51 22.875 6.637 1.586 1.00 5.86 H new ATOM 0 HB2 ALA A 51 23.959 5.229 1.489 1.00 5.86 H new ATOM 0 HB3 ALA A 51 24.478 6.693 2.359 1.00 5.86 H new ATOM 827 N ASN A 52 23.187 8.876 0.058 1.00 7.23 N ATOM 828 CA ASN A 52 22.922 10.304 0.150 1.00 8.14 C ATOM 829 C ASN A 52 23.199 10.767 1.575 1.00 8.57 C ATOM 830 O ASN A 52 22.701 10.150 2.517 1.00 8.09 O ATOM 831 CB ASN A 52 21.463 10.600 -0.223 1.00 7.94 C ATOM 832 CG ASN A 52 21.099 12.072 -0.101 1.00 8.81 C ATOM 833 OD1 ASN A 52 21.905 12.952 -0.380 1.00 9.40 O ATOM 834 ND2 ASN A 52 19.883 12.350 0.343 1.00 9.07 N ATOM 0 H ASN A 52 22.363 8.306 -0.133 1.00 7.23 H new ATOM 0 HA ASN A 52 23.570 10.839 -0.544 1.00 8.14 H new ATOM 0 HB2 ASN A 52 21.283 10.272 -1.247 1.00 7.94 H new ATOM 0 HB3 ASN A 52 20.805 10.015 0.420 1.00 7.94 H new ATOM 0 HD21 ASN A 52 19.593 13.321 0.462 1.00 9.07 H new ATOM 0 HD22 ASN A 52 19.236 11.594 0.566 1.00 9.07 H new ATOM 841 N PRO A 53 24.025 11.819 1.752 1.00 9.68 N ATOM 842 CA PRO A 53 24.415 12.326 3.071 1.00 10.41 C ATOM 843 C PRO A 53 23.284 12.281 4.097 1.00 10.13 C ATOM 844 O PRO A 53 23.419 11.662 5.151 1.00 10.29 O ATOM 845 CB PRO A 53 24.811 13.767 2.765 1.00 11.56 C ATOM 846 CG PRO A 53 25.390 13.706 1.393 1.00 11.66 C ATOM 847 CD PRO A 53 24.667 12.595 0.669 1.00 10.51 C ATOM 0 HA PRO A 53 25.204 11.725 3.524 1.00 10.41 H new ATOM 0 HB2 PRO A 53 23.949 14.433 2.804 1.00 11.56 H new ATOM 0 HB3 PRO A 53 25.537 14.142 3.487 1.00 11.56 H new ATOM 0 HG2 PRO A 53 25.259 14.656 0.875 1.00 11.66 H new ATOM 0 HG3 PRO A 53 26.461 13.510 1.433 1.00 11.66 H new ATOM 0 HD2 PRO A 53 23.930 12.988 -0.031 1.00 10.51 H new ATOM 0 HD3 PRO A 53 25.357 11.979 0.092 1.00 10.51 H new ATOM 855 N ASP A 54 22.161 12.894 3.752 1.00 9.86 N ATOM 856 CA ASP A 54 20.995 12.963 4.639 1.00 9.76 C ATOM 857 C ASP A 54 20.431 11.577 4.919 1.00 8.93 C ATOM 858 O ASP A 54 20.089 11.236 6.050 1.00 9.26 O ATOM 859 CB ASP A 54 19.914 13.810 3.979 1.00 9.71 C ATOM 860 CG ASP A 54 18.687 13.990 4.852 1.00 9.98 C ATOM 861 OD1 ASP A 54 17.701 13.252 4.656 1.00 10.64 O ATOM 862 OD2 ASP A 54 18.703 14.875 5.732 1.00 9.67 O ATOM 0 H ASP A 54 22.026 13.358 2.854 1.00 9.86 H new ATOM 0 HA ASP A 54 21.310 13.407 5.583 1.00 9.76 H new ATOM 0 HB2 ASP A 54 20.326 14.789 3.735 1.00 9.71 H new ATOM 0 HB3 ASP A 54 19.619 13.344 3.039 1.00 9.71 H new ATOM 867 N CYS A 55 20.377 10.788 3.867 1.00 8.04 N ATOM 868 CA CYS A 55 19.745 9.473 3.891 1.00 7.30 C ATOM 869 C CYS A 55 20.439 8.523 4.867 1.00 7.57 C ATOM 870 O CYS A 55 19.781 7.771 5.580 1.00 7.74 O ATOM 871 CB CYS A 55 19.748 8.882 2.482 1.00 6.46 C ATOM 872 SG CYS A 55 18.886 7.305 2.328 1.00 6.30 S ATOM 0 H CYS A 55 20.772 11.037 2.960 1.00 8.04 H new ATOM 0 HA CYS A 55 18.719 9.597 4.237 1.00 7.30 H new ATOM 0 HB2 CYS A 55 19.291 9.599 1.800 1.00 6.46 H new ATOM 0 HB3 CYS A 55 20.781 8.750 2.160 1.00 6.46 H new ATOM 0 HG CYS A 55 19.534 6.535 1.505 1.00 6.30 H new ATOM 878 N LYS A 56 21.761 8.539 4.896 1.00 7.87 N ATOM 879 CA LYS A 56 22.493 7.702 5.839 1.00 8.36 C ATOM 880 C LYS A 56 22.485 8.335 7.223 1.00 9.50 C ATOM 881 O LYS A 56 22.650 7.659 8.239 1.00 10.04 O ATOM 882 CB LYS A 56 23.923 7.445 5.359 1.00 8.58 C ATOM 883 CG LYS A 56 24.809 8.677 5.289 1.00 8.84 C ATOM 884 CD LYS A 56 25.433 8.819 3.913 1.00 8.68 C ATOM 885 CE LYS A 56 26.670 9.698 3.943 1.00 9.50 C ATOM 886 NZ LYS A 56 27.795 9.050 4.666 1.00 9.81 N ATOM 0 H LYS A 56 22.345 9.113 4.288 1.00 7.87 H new ATOM 0 HA LYS A 56 21.991 6.736 5.899 1.00 8.36 H new ATOM 0 HB2 LYS A 56 24.389 6.719 6.025 1.00 8.58 H new ATOM 0 HB3 LYS A 56 23.882 6.989 4.370 1.00 8.58 H new ATOM 0 HG2 LYS A 56 24.221 9.566 5.520 1.00 8.84 H new ATOM 0 HG3 LYS A 56 25.593 8.609 6.043 1.00 8.84 H new ATOM 0 HD2 LYS A 56 25.697 7.833 3.530 1.00 8.68 H new ATOM 0 HD3 LYS A 56 24.702 9.243 3.225 1.00 8.68 H new ATOM 0 HE2 LYS A 56 26.978 9.926 2.923 1.00 9.50 H new ATOM 0 HE3 LYS A 56 26.429 10.647 4.423 1.00 9.50 H new ATOM 0 HZ1 LYS A 56 28.695 9.463 4.349 1.00 9.81 H new ATOM 0 HZ2 LYS A 56 27.685 9.203 5.689 1.00 9.81 H new ATOM 0 HZ3 LYS A 56 27.794 8.029 4.467 1.00 9.81 H new ATOM 900 N THR A 57 22.276 9.640 7.245 1.00 9.98 N ATOM 901 CA THR A 57 22.246 10.402 8.483 1.00 11.08 C ATOM 902 C THR A 57 21.015 10.051 9.322 1.00 11.16 C ATOM 903 O THR A 57 21.101 9.918 10.542 1.00 12.08 O ATOM 904 CB THR A 57 22.276 11.916 8.190 1.00 11.53 C ATOM 905 OG1 THR A 57 23.549 12.274 7.641 1.00 12.00 O ATOM 906 CG2 THR A 57 22.013 12.740 9.437 1.00 12.46 C ATOM 0 H THR A 57 22.122 10.201 6.407 1.00 9.98 H new ATOM 0 HA THR A 57 23.134 10.137 9.056 1.00 11.08 H new ATOM 0 HB THR A 57 21.483 12.131 7.474 1.00 11.53 H new ATOM 0 HG1 THR A 57 23.704 11.767 6.817 1.00 12.00 H new ATOM 0 HG21 THR A 57 22.043 13.800 9.186 1.00 12.46 H new ATOM 0 HG22 THR A 57 21.031 12.490 9.838 1.00 12.46 H new ATOM 0 HG23 THR A 57 22.776 12.522 10.184 1.00 12.46 H new ATOM 914 N ILE A 58 19.875 9.882 8.669 1.00 10.34 N ATOM 915 CA ILE A 58 18.649 9.538 9.378 1.00 10.60 C ATOM 916 C ILE A 58 18.754 8.156 10.013 1.00 10.65 C ATOM 917 O ILE A 58 18.217 7.924 11.093 1.00 11.46 O ATOM 918 CB ILE A 58 17.416 9.571 8.460 1.00 9.96 C ATOM 919 CG1 ILE A 58 17.589 8.586 7.307 1.00 8.86 C ATOM 920 CG2 ILE A 58 17.182 10.979 7.938 1.00 10.22 C ATOM 921 CD1 ILE A 58 16.387 8.476 6.404 1.00 8.44 C ATOM 0 H ILE A 58 19.772 9.976 7.659 1.00 10.34 H new ATOM 0 HA ILE A 58 18.523 10.293 10.154 1.00 10.60 H new ATOM 0 HB ILE A 58 16.541 9.272 9.037 1.00 9.96 H new ATOM 0 HG12 ILE A 58 18.451 8.888 6.712 1.00 8.86 H new ATOM 0 HG13 ILE A 58 17.814 7.601 7.716 1.00 8.86 H new ATOM 0 HG21 ILE A 58 16.306 10.986 7.290 1.00 10.22 H new ATOM 0 HG22 ILE A 58 17.018 11.655 8.777 1.00 10.22 H new ATOM 0 HG23 ILE A 58 18.054 11.307 7.373 1.00 10.22 H new ATOM 0 HD11 ILE A 58 16.592 7.756 5.611 1.00 8.44 H new ATOM 0 HD12 ILE A 58 15.526 8.142 6.983 1.00 8.44 H new ATOM 0 HD13 ILE A 58 16.173 9.450 5.963 1.00 8.44 H new ATOM 933 N LEU A 59 19.458 7.252 9.342 1.00 9.90 N ATOM 934 CA LEU A 59 19.639 5.890 9.837 1.00 9.98 C ATOM 935 C LEU A 59 20.287 5.894 11.213 1.00 11.20 C ATOM 936 O LEU A 59 19.833 5.214 12.136 1.00 11.84 O ATOM 937 CB LEU A 59 20.505 5.085 8.869 1.00 9.07 C ATOM 938 CG LEU A 59 19.944 4.958 7.455 1.00 7.91 C ATOM 939 CD1 LEU A 59 20.846 4.084 6.596 1.00 7.28 C ATOM 940 CD2 LEU A 59 18.534 4.398 7.500 1.00 7.92 C ATOM 0 H LEU A 59 19.915 7.438 8.449 1.00 9.90 H new ATOM 0 HA LEU A 59 18.655 5.427 9.914 1.00 9.98 H new ATOM 0 HB2 LEU A 59 21.489 5.550 8.813 1.00 9.07 H new ATOM 0 HB3 LEU A 59 20.648 4.085 9.278 1.00 9.07 H new ATOM 0 HG LEU A 59 19.908 5.950 7.004 1.00 7.91 H new ATOM 0 HD11 LEU A 59 20.428 4.006 5.592 1.00 7.28 H new ATOM 0 HD12 LEU A 59 21.840 4.529 6.542 1.00 7.28 H new ATOM 0 HD13 LEU A 59 20.917 3.090 7.037 1.00 7.28 H new ATOM 0 HD21 LEU A 59 18.144 4.312 6.486 1.00 7.92 H new ATOM 0 HD22 LEU A 59 18.548 3.414 7.968 1.00 7.92 H new ATOM 0 HD23 LEU A 59 17.896 5.066 8.079 1.00 7.92 H new ATOM 952 N LYS A 60 21.336 6.684 11.349 1.00 11.67 N ATOM 953 CA LYS A 60 22.073 6.766 12.599 1.00 12.90 C ATOM 954 C LYS A 60 21.347 7.671 13.588 1.00 13.86 C ATOM 955 O LYS A 60 21.582 7.611 14.794 1.00 14.91 O ATOM 956 CB LYS A 60 23.495 7.258 12.340 1.00 13.23 C ATOM 957 CG LYS A 60 23.557 8.622 11.679 1.00 13.20 C ATOM 958 CD LYS A 60 24.916 8.884 11.060 1.00 13.44 C ATOM 959 CE LYS A 60 26.035 8.760 12.085 1.00 14.35 C ATOM 960 NZ LYS A 60 27.357 9.132 11.520 1.00 14.91 N ATOM 0 H LYS A 60 21.699 7.281 10.606 1.00 11.67 H new ATOM 0 HA LYS A 60 22.133 5.771 13.040 1.00 12.90 H new ATOM 0 HB2 LYS A 60 24.034 7.298 13.286 1.00 13.23 H new ATOM 0 HB3 LYS A 60 24.011 6.534 11.709 1.00 13.23 H new ATOM 0 HG2 LYS A 60 22.788 8.689 10.910 1.00 13.20 H new ATOM 0 HG3 LYS A 60 23.338 9.394 12.417 1.00 13.20 H new ATOM 0 HD2 LYS A 60 25.088 8.179 10.247 1.00 13.44 H new ATOM 0 HD3 LYS A 60 24.931 9.883 10.624 1.00 13.44 H new ATOM 0 HE2 LYS A 60 25.814 9.399 12.940 1.00 14.35 H new ATOM 0 HE3 LYS A 60 26.075 7.735 12.455 1.00 14.35 H new ATOM 0 HZ1 LYS A 60 28.088 9.033 12.253 1.00 14.91 H new ATOM 0 HZ2 LYS A 60 27.581 8.506 10.720 1.00 14.91 H new ATOM 0 HZ3 LYS A 60 27.329 10.118 11.191 1.00 14.91 H new ATOM 974 N ALA A 61 20.463 8.510 13.065 1.00 13.54 N ATOM 975 CA ALA A 61 19.653 9.385 13.897 1.00 14.41 C ATOM 976 C ALA A 61 18.551 8.594 14.594 1.00 14.65 C ATOM 977 O ALA A 61 18.137 8.937 15.700 1.00 15.64 O ATOM 978 CB ALA A 61 19.049 10.508 13.069 1.00 14.06 C ATOM 0 H ALA A 61 20.289 8.602 12.064 1.00 13.54 H new ATOM 0 HA ALA A 61 20.300 9.824 14.656 1.00 14.41 H new ATOM 0 HB1 ALA A 61 18.447 11.151 13.712 1.00 14.06 H new ATOM 0 HB2 ALA A 61 19.847 11.095 12.615 1.00 14.06 H new ATOM 0 HB3 ALA A 61 18.419 10.085 12.286 1.00 14.06 H new ATOM 984 N LEU A 62 18.082 7.534 13.937 1.00 13.84 N ATOM 985 CA LEU A 62 17.052 6.668 14.503 1.00 14.21 C ATOM 986 C LEU A 62 17.514 6.067 15.824 1.00 14.97 C ATOM 987 O LEU A 62 16.737 5.954 16.772 1.00 15.72 O ATOM 988 CB LEU A 62 16.704 5.552 13.518 1.00 13.37 C ATOM 989 CG LEU A 62 16.122 6.022 12.186 1.00 12.15 C ATOM 990 CD1 LEU A 62 16.069 4.873 11.196 1.00 11.39 C ATOM 991 CD2 LEU A 62 14.737 6.615 12.384 1.00 12.25 C ATOM 0 H LEU A 62 18.401 7.255 13.009 1.00 13.84 H new ATOM 0 HA LEU A 62 16.164 7.272 14.690 1.00 14.21 H new ATOM 0 HB2 LEU A 62 17.604 4.971 13.319 1.00 13.37 H new ATOM 0 HB3 LEU A 62 15.989 4.880 13.992 1.00 13.37 H new ATOM 0 HG LEU A 62 16.773 6.798 11.783 1.00 12.15 H new ATOM 0 HD11 LEU A 62 15.652 5.225 10.252 1.00 11.39 H new ATOM 0 HD12 LEU A 62 17.076 4.491 11.028 1.00 11.39 H new ATOM 0 HD13 LEU A 62 15.441 4.077 11.596 1.00 11.39 H new ATOM 0 HD21 LEU A 62 14.341 6.943 11.423 1.00 12.25 H new ATOM 0 HD22 LEU A 62 14.076 5.861 12.810 1.00 12.25 H new ATOM 0 HD23 LEU A 62 14.799 7.467 13.061 1.00 12.25 H new ATOM 1055 N LEU A 68 17.401 -3.431 9.596 1.00 12.22 N ATOM 1056 CA LEU A 68 16.946 -3.914 8.299 1.00 11.25 C ATOM 1057 C LEU A 68 15.686 -3.185 7.849 1.00 11.10 C ATOM 1058 O LEU A 68 15.711 -2.434 6.874 1.00 10.12 O ATOM 1059 CB LEU A 68 16.710 -5.435 8.356 1.00 11.69 C ATOM 1060 CG LEU A 68 16.535 -6.158 7.006 1.00 10.84 C ATOM 1061 CD1 LEU A 68 15.164 -5.896 6.402 1.00 10.70 C ATOM 1062 CD2 LEU A 68 17.627 -5.748 6.029 1.00 9.79 C ATOM 0 HA LEU A 68 17.723 -3.707 7.563 1.00 11.25 H new ATOM 0 HB2 LEU A 68 17.550 -5.891 8.880 1.00 11.69 H new ATOM 0 HB3 LEU A 68 15.821 -5.619 8.959 1.00 11.69 H new ATOM 0 HG LEU A 68 16.617 -7.228 7.198 1.00 10.84 H new ATOM 0 HD11 LEU A 68 15.079 -6.422 5.451 1.00 10.70 H new ATOM 0 HD12 LEU A 68 14.392 -6.252 7.084 1.00 10.70 H new ATOM 0 HD13 LEU A 68 15.038 -4.826 6.237 1.00 10.70 H new ATOM 0 HD21 LEU A 68 17.484 -6.270 5.083 1.00 9.79 H new ATOM 0 HD22 LEU A 68 17.579 -4.672 5.860 1.00 9.79 H new ATOM 0 HD23 LEU A 68 18.602 -6.007 6.443 1.00 9.79 H new ATOM 1074 N GLU A 69 14.591 -3.372 8.571 1.00 12.16 N ATOM 1075 CA GLU A 69 13.321 -2.812 8.140 1.00 12.26 C ATOM 1076 C GLU A 69 13.262 -1.340 8.487 1.00 11.96 C ATOM 1077 O GLU A 69 12.543 -0.564 7.855 1.00 11.57 O ATOM 1078 CB GLU A 69 12.145 -3.562 8.767 1.00 13.61 C ATOM 1079 CG GLU A 69 12.175 -3.596 10.284 1.00 14.60 C ATOM 1080 CD GLU A 69 10.859 -4.040 10.873 1.00 15.86 C ATOM 1081 OE1 GLU A 69 10.589 -5.257 10.891 1.00 16.53 O ATOM 1082 OE2 GLU A 69 10.085 -3.171 11.321 1.00 16.24 O ATOM 0 H GLU A 69 14.556 -3.898 9.444 1.00 12.16 H new ATOM 0 HA GLU A 69 13.245 -2.924 7.058 1.00 12.26 H new ATOM 0 HB2 GLU A 69 11.215 -3.096 8.442 1.00 13.61 H new ATOM 0 HB3 GLU A 69 12.137 -4.585 8.391 1.00 13.61 H new ATOM 0 HG2 GLU A 69 12.965 -4.271 10.614 1.00 14.60 H new ATOM 0 HG3 GLU A 69 12.424 -2.605 10.663 1.00 14.60 H new ATOM 1089 N GLU A 70 14.044 -0.961 9.485 1.00 12.26 N ATOM 1090 CA GLU A 70 14.132 0.426 9.894 1.00 12.19 C ATOM 1091 C GLU A 70 14.730 1.258 8.772 1.00 10.92 C ATOM 1092 O GLU A 70 14.149 2.252 8.350 1.00 10.57 O ATOM 1093 CB GLU A 70 14.995 0.558 11.147 1.00 13.06 C ATOM 1094 CG GLU A 70 14.712 -0.495 12.204 1.00 14.21 C ATOM 1095 CD GLU A 70 15.504 -0.259 13.473 1.00 15.02 C ATOM 1096 OE1 GLU A 70 14.944 0.317 14.432 1.00 15.56 O ATOM 1097 OE2 GLU A 70 16.693 -0.638 13.508 1.00 15.23 O ATOM 0 H GLU A 70 14.627 -1.599 10.026 1.00 12.26 H new ATOM 0 HA GLU A 70 13.128 0.787 10.118 1.00 12.19 H new ATOM 0 HB2 GLU A 70 16.045 0.498 10.861 1.00 13.06 H new ATOM 0 HB3 GLU A 70 14.839 1.545 11.581 1.00 13.06 H new ATOM 0 HG2 GLU A 70 13.647 -0.496 12.437 1.00 14.21 H new ATOM 0 HG3 GLU A 70 14.952 -1.481 11.806 1.00 14.21 H new ATOM 1104 N MET A 71 15.877 0.814 8.268 1.00 10.30 N ATOM 1105 CA MET A 71 16.588 1.537 7.220 1.00 9.14 C ATOM 1106 C MET A 71 15.816 1.488 5.912 1.00 8.31 C ATOM 1107 O MET A 71 15.900 2.403 5.097 1.00 7.58 O ATOM 1108 CB MET A 71 18.010 0.984 7.023 1.00 8.85 C ATOM 1109 CG MET A 71 18.073 -0.444 6.504 1.00 8.69 C ATOM 1110 SD MET A 71 19.766 -1.004 6.224 1.00 8.41 S ATOM 1111 CE MET A 71 19.476 -2.609 5.483 1.00 8.50 C ATOM 0 H MET A 71 16.335 -0.046 8.570 1.00 10.30 H new ATOM 0 HA MET A 71 16.671 2.577 7.536 1.00 9.14 H new ATOM 0 HB2 MET A 71 18.544 1.632 6.328 1.00 8.85 H new ATOM 0 HB3 MET A 71 18.539 1.033 7.975 1.00 8.85 H new ATOM 0 HG2 MET A 71 17.587 -1.109 7.219 1.00 8.69 H new ATOM 0 HG3 MET A 71 17.512 -0.513 5.572 1.00 8.69 H new ATOM 0 HE1 MET A 71 20.187 -2.769 4.672 1.00 8.50 H new ATOM 0 HE2 MET A 71 19.604 -3.386 6.237 1.00 8.50 H new ATOM 0 HE3 MET A 71 18.461 -2.650 5.089 1.00 8.50 H new ATOM 1121 N MET A 72 15.038 0.432 5.723 1.00 8.67 N ATOM 1122 CA MET A 72 14.246 0.298 4.514 1.00 8.32 C ATOM 1123 C MET A 72 13.105 1.303 4.533 1.00 8.63 C ATOM 1124 O MET A 72 12.914 2.061 3.588 1.00 8.10 O ATOM 1125 CB MET A 72 13.697 -1.121 4.376 1.00 9.08 C ATOM 1126 CG MET A 72 13.137 -1.415 2.994 1.00 9.10 C ATOM 1127 SD MET A 72 12.199 -2.952 2.935 1.00 10.28 S ATOM 1128 CE MET A 72 10.777 -2.490 3.921 1.00 11.15 C ATOM 0 H MET A 72 14.940 -0.337 6.386 1.00 8.67 H new ATOM 0 HA MET A 72 14.887 0.498 3.656 1.00 8.32 H new ATOM 0 HB2 MET A 72 14.491 -1.834 4.598 1.00 9.08 H new ATOM 0 HB3 MET A 72 12.914 -1.274 5.118 1.00 9.08 H new ATOM 0 HG2 MET A 72 12.495 -0.590 2.684 1.00 9.10 H new ATOM 0 HG3 MET A 72 13.957 -1.467 2.278 1.00 9.10 H new ATOM 0 HE1 MET A 72 9.929 -3.120 3.654 1.00 11.15 H new ATOM 0 HE2 MET A 72 11.008 -2.623 4.978 1.00 11.15 H new ATOM 0 HE3 MET A 72 10.527 -1.446 3.732 1.00 11.15 H new ATOM 1138 N THR A 73 12.377 1.318 5.638 1.00 9.62 N ATOM 1139 CA THR A 73 11.242 2.212 5.814 1.00 10.09 C ATOM 1140 C THR A 73 11.690 3.673 5.914 1.00 9.53 C ATOM 1141 O THR A 73 10.991 4.586 5.464 1.00 9.49 O ATOM 1142 CB THR A 73 10.445 1.823 7.078 1.00 11.37 C ATOM 1143 OG1 THR A 73 9.989 0.470 6.958 1.00 12.02 O ATOM 1144 CG2 THR A 73 9.252 2.744 7.293 1.00 11.93 C ATOM 0 H THR A 73 12.556 0.711 6.438 1.00 9.62 H new ATOM 0 HA THR A 73 10.603 2.111 4.937 1.00 10.09 H new ATOM 0 HB THR A 73 11.107 1.922 7.938 1.00 11.37 H new ATOM 0 HG1 THR A 73 10.704 -0.142 7.233 1.00 12.02 H new ATOM 0 HG21 THR A 73 8.715 2.440 8.191 1.00 11.93 H new ATOM 0 HG22 THR A 73 9.601 3.770 7.408 1.00 11.93 H new ATOM 0 HG23 THR A 73 8.585 2.682 6.433 1.00 11.93 H new ATOM 1152 N ALA A 74 12.861 3.888 6.495 1.00 9.27 N ATOM 1153 CA ALA A 74 13.384 5.230 6.693 1.00 9.02 C ATOM 1154 C ALA A 74 13.816 5.867 5.378 1.00 8.01 C ATOM 1155 O ALA A 74 13.539 7.040 5.128 1.00 8.00 O ATOM 1156 CB ALA A 74 14.551 5.195 7.668 1.00 9.32 C ATOM 0 H ALA A 74 13.469 3.145 6.839 1.00 9.27 H new ATOM 0 HA ALA A 74 12.583 5.842 7.108 1.00 9.02 H new ATOM 0 HB1 ALA A 74 14.937 6.205 7.810 1.00 9.32 H new ATOM 0 HB2 ALA A 74 14.214 4.797 8.625 1.00 9.32 H new ATOM 0 HB3 ALA A 74 15.340 4.558 7.268 1.00 9.32 H new ATOM 1162 N CYS A 75 14.476 5.088 4.536 1.00 7.31 N ATOM 1163 CA CYS A 75 15.087 5.627 3.329 1.00 6.51 C ATOM 1164 C CYS A 75 14.236 5.392 2.081 1.00 6.63 C ATOM 1165 O CYS A 75 14.632 5.771 0.977 1.00 6.46 O ATOM 1166 CB CYS A 75 16.471 5.015 3.141 1.00 5.86 C ATOM 1167 SG CYS A 75 17.590 5.311 4.524 1.00 6.16 S ATOM 0 H CYS A 75 14.603 4.084 4.664 1.00 7.31 H new ATOM 0 HA CYS A 75 15.167 6.706 3.458 1.00 6.51 H new ATOM 0 HB2 CYS A 75 16.366 3.940 2.994 1.00 5.86 H new ATOM 0 HB3 CYS A 75 16.917 5.419 2.232 1.00 5.86 H new ATOM 0 HG CYS A 75 18.502 6.166 4.169 1.00 6.16 H new ATOM 1173 N GLN A 76 13.077 4.765 2.233 1.00 7.27 N ATOM 1174 CA GLN A 76 12.200 4.576 1.088 1.00 7.76 C ATOM 1175 C GLN A 76 11.390 5.842 0.841 1.00 8.19 C ATOM 1176 O GLN A 76 10.596 6.266 1.683 1.00 8.73 O ATOM 1177 CB GLN A 76 11.290 3.347 1.263 1.00 8.60 C ATOM 1178 CG GLN A 76 10.306 3.429 2.420 1.00 9.19 C ATOM 1179 CD GLN A 76 8.869 3.597 1.958 1.00 10.10 C ATOM 1180 OE1 GLN A 76 8.597 4.178 0.904 1.00 10.49 O ATOM 1181 NE2 GLN A 76 7.935 3.078 2.738 1.00 10.66 N ATOM 0 H GLN A 76 12.729 4.388 3.115 1.00 7.27 H new ATOM 0 HA GLN A 76 12.818 4.383 0.211 1.00 7.76 H new ATOM 0 HB2 GLN A 76 10.730 3.196 0.340 1.00 8.60 H new ATOM 0 HB3 GLN A 76 11.918 2.467 1.403 1.00 8.60 H new ATOM 0 HG2 GLN A 76 10.386 2.525 3.024 1.00 9.19 H new ATOM 0 HG3 GLN A 76 10.577 4.267 3.063 1.00 9.19 H new ATOM 0 HE21 GLN A 76 8.198 2.605 3.602 1.00 10.66 H new ATOM 0 HE22 GLN A 76 6.952 3.151 2.475 1.00 10.66 H new ATOM 1190 N GLY A 77 11.633 6.460 -0.310 1.00 8.13 N ATOM 1191 CA GLY A 77 10.934 7.673 -0.676 1.00 8.58 C ATOM 1192 C GLY A 77 11.088 8.776 0.355 1.00 8.30 C ATOM 1193 O GLY A 77 10.095 9.251 0.908 1.00 8.85 O ATOM 0 H GLY A 77 12.310 6.136 -1.001 1.00 8.13 H new ATOM 0 HA2 GLY A 77 11.308 8.026 -1.637 1.00 8.58 H new ATOM 0 HA3 GLY A 77 9.875 7.451 -0.808 1.00 8.58 H new ATOM 1197 N VAL A 78 12.332 9.177 0.625 1.00 7.65 N ATOM 1198 CA VAL A 78 12.594 10.266 1.564 1.00 7.69 C ATOM 1199 C VAL A 78 12.018 11.571 1.017 1.00 8.18 C ATOM 1200 O VAL A 78 12.636 12.237 0.186 1.00 8.24 O ATOM 1201 CB VAL A 78 14.108 10.448 1.843 1.00 7.30 C ATOM 1202 CG1 VAL A 78 14.336 11.499 2.923 1.00 7.56 C ATOM 1203 CG2 VAL A 78 14.751 9.129 2.244 1.00 7.23 C ATOM 0 H VAL A 78 13.168 8.766 0.209 1.00 7.65 H new ATOM 0 HA VAL A 78 12.111 10.006 2.506 1.00 7.69 H new ATOM 0 HB VAL A 78 14.578 10.791 0.921 1.00 7.30 H new ATOM 0 HG11 VAL A 78 15.405 11.610 3.103 1.00 7.56 H new ATOM 0 HG12 VAL A 78 13.922 12.453 2.596 1.00 7.56 H new ATOM 0 HG13 VAL A 78 13.844 11.187 3.844 1.00 7.56 H new ATOM 0 HG21 VAL A 78 15.813 9.285 2.434 1.00 7.23 H new ATOM 0 HG22 VAL A 78 14.272 8.751 3.147 1.00 7.23 H new ATOM 0 HG23 VAL A 78 14.629 8.405 1.438 1.00 7.23 H new