USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot -153:sc= -1.72! USER MOD Single : A 16 GLN :FLIP amide:sc= -0.0339 F(o=-0.56,f=-0.034) USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= -2.73! (180deg=-4.63!) USER MOD Single : A 19 SER OG : rot -61:sc= 1.15 USER MOD Single : A 24 THR OG1 : rot 77:sc= 1.35 USER MOD Single : A 25 MET CE :methyl 151:sc= -6.57! (180deg=-9.26!) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0.651 (180deg=0.205) USER MOD Single : A 27 LYS NZ :NH3+ 133:sc= 0.2 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.268 K(o=-0.27,f=-5.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -45:sc= 0.0411 USER MOD Single : A 38 ASN : amide:sc= 0.221 K(o=0.22,f=-11!) USER MOD Single : A 39 LYS NZ :NH3+ -123:sc= 0.682 (180deg=-0.0417) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 ASN : amide:sc= -2.82 K(o=-2.8,f=-3.3) USER MOD Single : A 50 GLN :FLIP amide:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 57 TYR OH : rot 20:sc= 0.961 USER MOD Single : A 59 LYS NZ :NH3+ 144:sc= 0.679 (180deg=-0.0407) USER MOD Single : A 60 LYS NZ :NH3+ 132:sc= 1.26 (180deg=-1.34) USER MOD ----------------------------------------------------------------- ATOM 90 N GLU A 7 -11.378 0.397 6.075 1.00 0.40 N ATOM 91 CA GLU A 7 -10.223 1.269 6.281 1.00 0.30 C ATOM 92 C GLU A 7 -9.644 1.702 4.942 1.00 0.21 C ATOM 93 O GLU A 7 -9.198 0.872 4.152 1.00 0.27 O ATOM 94 CB GLU A 7 -9.145 0.524 7.076 1.00 0.41 C ATOM 95 CG GLU A 7 -8.715 1.195 8.373 1.00 0.62 C ATOM 96 CD GLU A 7 -8.482 2.682 8.224 1.00 0.89 C ATOM 97 OE1 GLU A 7 -7.370 3.077 7.827 1.00 1.62 O ATOM 98 OE2 GLU A 7 -9.402 3.468 8.523 1.00 1.75 O ATOM 0 HA GLU A 7 -10.547 2.150 6.835 1.00 0.30 H new ATOM 0 HB2 GLU A 7 -9.513 -0.476 7.308 1.00 0.41 H new ATOM 0 HB3 GLU A 7 -8.268 0.402 6.441 1.00 0.41 H new ATOM 0 HG2 GLU A 7 -9.479 1.027 9.132 1.00 0.62 H new ATOM 0 HG3 GLU A 7 -7.800 0.724 8.732 1.00 0.62 H new ATOM 105 N LEU A 8 -9.676 2.990 4.680 1.00 0.28 N ATOM 106 CA LEU A 8 -9.149 3.516 3.437 1.00 0.22 C ATOM 107 C LEU A 8 -7.939 4.389 3.663 1.00 0.18 C ATOM 108 O LEU A 8 -7.774 5.016 4.712 1.00 0.23 O ATOM 109 CB LEU A 8 -10.214 4.308 2.690 1.00 0.25 C ATOM 110 CG LEU A 8 -11.370 3.458 2.184 1.00 0.31 C ATOM 111 CD1 LEU A 8 -12.467 4.312 1.558 1.00 0.38 C ATOM 112 CD2 LEU A 8 -10.876 2.414 1.194 1.00 0.32 C ATOM 0 H LEU A 8 -10.061 3.694 5.310 1.00 0.28 H new ATOM 0 HA LEU A 8 -8.845 2.660 2.835 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.606 5.083 3.349 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -9.750 4.814 1.844 1.00 0.25 H new ATOM 0 HG LEU A 8 -11.801 2.947 3.045 1.00 0.31 H new ATOM 0 HD11 LEU A 8 -13.274 3.668 1.209 1.00 0.38 H new ATOM 0 HD12 LEU A 8 -12.854 5.009 2.301 1.00 0.38 H new ATOM 0 HD13 LEU A 8 -12.058 4.870 0.716 1.00 0.38 H new ATOM 0 HD21 LEU A 8 -11.718 1.817 0.844 1.00 0.32 H new ATOM 0 HD22 LEU A 8 -10.406 2.911 0.345 1.00 0.32 H new ATOM 0 HD23 LEU A 8 -10.149 1.765 1.682 1.00 0.32 H new ATOM 124 N VAL A 9 -7.106 4.426 2.653 1.00 0.13 N ATOM 125 CA VAL A 9 -5.888 5.212 2.683 1.00 0.12 C ATOM 126 C VAL A 9 -5.691 5.959 1.381 1.00 0.11 C ATOM 127 O VAL A 9 -6.239 5.589 0.342 1.00 0.11 O ATOM 128 CB VAL A 9 -4.634 4.358 2.938 1.00 0.12 C ATOM 129 CG1 VAL A 9 -4.449 4.097 4.411 1.00 0.14 C ATOM 130 CG2 VAL A 9 -4.698 3.052 2.175 1.00 0.13 C ATOM 0 H VAL A 9 -7.249 3.913 1.783 1.00 0.13 H new ATOM 0 HA VAL A 9 -6.010 5.911 3.511 1.00 0.12 H new ATOM 0 HB VAL A 9 -3.773 4.921 2.578 1.00 0.12 H new ATOM 0 HG11 VAL A 9 -3.556 3.491 4.564 1.00 0.14 H new ATOM 0 HG12 VAL A 9 -4.339 5.045 4.938 1.00 0.14 H new ATOM 0 HG13 VAL A 9 -5.318 3.566 4.798 1.00 0.14 H new ATOM 0 HG21 VAL A 9 -3.799 2.470 2.375 1.00 0.13 H new ATOM 0 HG22 VAL A 9 -5.574 2.487 2.493 1.00 0.13 H new ATOM 0 HG23 VAL A 9 -4.767 3.258 1.107 1.00 0.13 H new ATOM 140 N LEU A 10 -4.894 7.003 1.454 1.00 0.11 N ATOM 141 CA LEU A 10 -4.589 7.821 0.297 1.00 0.11 C ATOM 142 C LEU A 10 -3.146 7.605 -0.118 1.00 0.11 C ATOM 143 O LEU A 10 -2.256 7.572 0.731 1.00 0.12 O ATOM 144 CB LEU A 10 -4.816 9.299 0.611 1.00 0.13 C ATOM 145 CG LEU A 10 -4.382 10.264 -0.495 1.00 0.15 C ATOM 146 CD1 LEU A 10 -5.475 10.411 -1.537 1.00 0.16 C ATOM 147 CD2 LEU A 10 -4.010 11.614 0.091 1.00 0.18 C ATOM 0 H LEU A 10 -4.439 7.309 2.314 1.00 0.11 H new ATOM 0 HA LEU A 10 -5.251 7.530 -0.519 1.00 0.11 H new ATOM 0 HB2 LEU A 10 -5.876 9.454 0.814 1.00 0.13 H new ATOM 0 HB3 LEU A 10 -4.276 9.549 1.524 1.00 0.13 H new ATOM 0 HG LEU A 10 -3.500 9.851 -0.985 1.00 0.15 H new ATOM 0 HD11 LEU A 10 -5.146 11.101 -2.314 1.00 0.16 H new ATOM 0 HD12 LEU A 10 -5.687 9.439 -1.981 1.00 0.16 H new ATOM 0 HD13 LEU A 10 -6.378 10.799 -1.065 1.00 0.16 H new ATOM 0 HD21 LEU A 10 -3.704 12.287 -0.710 1.00 0.18 H new ATOM 0 HD22 LEU A 10 -4.871 12.035 0.610 1.00 0.18 H new ATOM 0 HD23 LEU A 10 -3.187 11.491 0.795 1.00 0.18 H new ATOM 159 N ALA A 11 -2.924 7.434 -1.412 1.00 0.11 N ATOM 160 CA ALA A 11 -1.582 7.232 -1.927 1.00 0.12 C ATOM 161 C ALA A 11 -0.893 8.575 -2.155 1.00 0.12 C ATOM 162 O ALA A 11 -1.285 9.340 -3.041 1.00 0.14 O ATOM 163 CB ALA A 11 -1.618 6.431 -3.217 1.00 0.13 C ATOM 0 H ALA A 11 -3.656 7.431 -2.123 1.00 0.11 H new ATOM 0 HA ALA A 11 -1.012 6.668 -1.188 1.00 0.12 H new ATOM 0 HB1 ALA A 11 -0.602 6.291 -3.587 1.00 0.13 H new ATOM 0 HB2 ALA A 11 -2.073 5.459 -3.029 1.00 0.13 H new ATOM 0 HB3 ALA A 11 -2.204 6.968 -3.963 1.00 0.13 H new ATOM 169 N LEU A 12 0.115 8.859 -1.347 1.00 0.13 N ATOM 170 CA LEU A 12 0.858 10.105 -1.429 1.00 0.14 C ATOM 171 C LEU A 12 1.766 10.170 -2.653 1.00 0.15 C ATOM 172 O LEU A 12 1.969 11.244 -3.219 1.00 0.19 O ATOM 173 CB LEU A 12 1.700 10.287 -0.169 1.00 0.16 C ATOM 174 CG LEU A 12 0.930 10.776 1.062 1.00 0.17 C ATOM 175 CD1 LEU A 12 -0.043 9.722 1.557 1.00 0.15 C ATOM 176 CD2 LEU A 12 1.890 11.185 2.176 1.00 0.21 C ATOM 0 H LEU A 12 0.442 8.230 -0.614 1.00 0.13 H new ATOM 0 HA LEU A 12 0.125 10.907 -1.521 1.00 0.14 H new ATOM 0 HB2 LEU A 12 2.175 9.336 0.073 1.00 0.16 H new ATOM 0 HB3 LEU A 12 2.499 10.996 -0.384 1.00 0.16 H new ATOM 0 HG LEU A 12 0.354 11.652 0.765 1.00 0.17 H new ATOM 0 HD11 LEU A 12 -0.574 10.099 2.431 1.00 0.15 H new ATOM 0 HD12 LEU A 12 -0.760 9.490 0.769 1.00 0.15 H new ATOM 0 HD13 LEU A 12 0.505 8.819 1.827 1.00 0.15 H new ATOM 0 HD21 LEU A 12 1.320 11.529 3.039 1.00 0.21 H new ATOM 0 HD22 LEU A 12 2.501 10.329 2.462 1.00 0.21 H new ATOM 0 HD23 LEU A 12 2.535 11.990 1.823 1.00 0.21 H new ATOM 188 N TYR A 13 2.331 9.036 -3.049 1.00 0.15 N ATOM 189 CA TYR A 13 3.235 9.001 -4.196 1.00 0.17 C ATOM 190 C TYR A 13 2.995 7.750 -5.028 1.00 0.16 C ATOM 191 O TYR A 13 2.199 6.889 -4.651 1.00 0.16 O ATOM 192 CB TYR A 13 4.707 9.022 -3.741 1.00 0.19 C ATOM 193 CG TYR A 13 4.952 9.693 -2.407 1.00 0.18 C ATOM 194 CD1 TYR A 13 5.178 11.062 -2.322 1.00 0.20 C ATOM 195 CD2 TYR A 13 4.959 8.953 -1.232 1.00 0.18 C ATOM 196 CE1 TYR A 13 5.402 11.674 -1.104 1.00 0.21 C ATOM 197 CE2 TYR A 13 5.182 9.557 -0.010 1.00 0.19 C ATOM 198 CZ TYR A 13 5.402 10.917 0.050 1.00 0.21 C ATOM 199 OH TYR A 13 5.624 11.524 1.267 1.00 0.24 O ATOM 0 H TYR A 13 2.182 8.133 -2.598 1.00 0.15 H new ATOM 0 HA TYR A 13 3.033 9.887 -4.798 1.00 0.17 H new ATOM 0 HB2 TYR A 13 5.070 7.996 -3.687 1.00 0.19 H new ATOM 0 HB3 TYR A 13 5.300 9.530 -4.501 1.00 0.19 H new ATOM 0 HD1 TYR A 13 5.178 11.657 -3.223 1.00 0.20 H new ATOM 0 HD2 TYR A 13 4.787 7.888 -1.274 1.00 0.18 H new ATOM 0 HE1 TYR A 13 5.576 12.739 -1.055 1.00 0.21 H new ATOM 0 HE2 TYR A 13 5.184 8.967 0.894 1.00 0.19 H new ATOM 0 HH TYR A 13 5.590 10.851 1.979 1.00 0.24 H new ATOM 209 N ASP A 14 3.683 7.660 -6.159 1.00 0.17 N ATOM 210 CA ASP A 14 3.575 6.514 -7.031 1.00 0.17 C ATOM 211 C ASP A 14 4.531 5.446 -6.548 1.00 0.16 C ATOM 212 O ASP A 14 5.630 5.744 -6.075 1.00 0.21 O ATOM 213 CB ASP A 14 3.902 6.885 -8.489 1.00 0.23 C ATOM 214 CG ASP A 14 5.325 7.370 -8.669 1.00 1.05 C ATOM 215 OD1 ASP A 14 5.625 8.509 -8.251 1.00 2.02 O ATOM 216 OD2 ASP A 14 6.146 6.616 -9.239 1.00 1.06 O ATOM 0 H ASP A 14 4.326 8.379 -6.490 1.00 0.17 H new ATOM 0 HA ASP A 14 2.549 6.147 -7.004 1.00 0.17 H new ATOM 0 HB2 ASP A 14 3.737 6.016 -9.126 1.00 0.23 H new ATOM 0 HB3 ASP A 14 3.214 7.661 -8.824 1.00 0.23 H new ATOM 221 N TYR A 15 4.105 4.213 -6.649 1.00 0.13 N ATOM 222 CA TYR A 15 4.926 3.094 -6.223 1.00 0.12 C ATOM 223 C TYR A 15 4.704 1.894 -7.128 1.00 0.14 C ATOM 224 O TYR A 15 3.582 1.634 -7.556 1.00 0.18 O ATOM 225 CB TYR A 15 4.616 2.705 -4.778 1.00 0.13 C ATOM 226 CG TYR A 15 5.466 1.557 -4.300 1.00 0.16 C ATOM 227 CD1 TYR A 15 6.828 1.728 -4.102 1.00 0.20 C ATOM 228 CD2 TYR A 15 4.919 0.301 -4.074 1.00 0.20 C ATOM 229 CE1 TYR A 15 7.621 0.683 -3.689 1.00 0.27 C ATOM 230 CE2 TYR A 15 5.709 -0.753 -3.660 1.00 0.26 C ATOM 231 CZ TYR A 15 7.059 -0.555 -3.470 1.00 0.29 C ATOM 232 OH TYR A 15 7.854 -1.595 -3.056 1.00 0.37 O ATOM 0 H TYR A 15 3.193 3.952 -7.023 1.00 0.13 H new ATOM 0 HA TYR A 15 5.968 3.406 -6.287 1.00 0.12 H new ATOM 0 HB2 TYR A 15 4.776 3.567 -4.130 1.00 0.13 H new ATOM 0 HB3 TYR A 15 3.563 2.434 -4.695 1.00 0.13 H new ATOM 0 HD1 TYR A 15 7.273 2.697 -4.275 1.00 0.20 H new ATOM 0 HD2 TYR A 15 3.861 0.146 -4.224 1.00 0.20 H new ATOM 0 HE1 TYR A 15 8.680 0.833 -3.537 1.00 0.27 H new ATOM 0 HE2 TYR A 15 5.272 -1.725 -3.486 1.00 0.26 H new ATOM 0 HH TYR A 15 7.460 -2.444 -3.347 1.00 0.37 H new ATOM 242 N GLN A 16 5.768 1.155 -7.399 1.00 0.14 N ATOM 243 CA GLN A 16 5.689 -0.021 -8.250 1.00 0.18 C ATOM 244 C GLN A 16 6.010 -1.265 -7.432 1.00 0.16 C ATOM 245 O GLN A 16 6.976 -1.278 -6.671 1.00 0.18 O ATOM 246 CB GLN A 16 6.668 0.103 -9.418 1.00 0.25 C ATOM 247 CG GLN A 16 6.256 -0.688 -10.651 1.00 0.65 C ATOM 248 CD GLN A 16 5.599 0.175 -11.713 1.00 0.91 C ATOM 249 OE1 GLN A 16 4.923 1.230 -11.290 1.00 1.25 O flip ATOM 250 NE2 GLN A 16 5.700 -0.106 -12.906 1.00 1.92 N flip ATOM 0 H GLN A 16 6.702 1.351 -7.039 1.00 0.14 H new ATOM 0 HA GLN A 16 4.678 -0.103 -8.650 1.00 0.18 H new ATOM 0 HB2 GLN A 16 6.766 1.154 -9.688 1.00 0.25 H new ATOM 0 HB3 GLN A 16 7.652 -0.235 -9.093 1.00 0.25 H new ATOM 0 HG2 GLN A 16 7.135 -1.173 -11.076 1.00 0.65 H new ATOM 0 HG3 GLN A 16 5.567 -1.479 -10.356 1.00 0.65 H new ATOM 0 HE21 GLN A 16 6.230 -0.929 -13.193 1.00 1.92 H new ATOM 0 HE22 GLN A 16 5.254 0.484 -13.608 1.00 1.92 H new ATOM 259 N GLU A 17 5.199 -2.297 -7.592 1.00 0.16 N ATOM 260 CA GLU A 17 5.383 -3.548 -6.858 1.00 0.17 C ATOM 261 C GLU A 17 6.717 -4.218 -7.190 1.00 0.19 C ATOM 262 O GLU A 17 7.155 -4.230 -8.350 1.00 0.24 O ATOM 263 CB GLU A 17 4.234 -4.504 -7.173 1.00 0.19 C ATOM 264 CG GLU A 17 4.029 -4.739 -8.658 1.00 0.25 C ATOM 265 CD GLU A 17 2.646 -5.254 -8.985 1.00 0.31 C ATOM 266 OE1 GLU A 17 1.702 -4.440 -9.013 1.00 0.41 O ATOM 267 OE2 GLU A 17 2.500 -6.475 -9.214 1.00 0.56 O ATOM 0 H GLU A 17 4.401 -2.297 -8.227 1.00 0.16 H new ATOM 0 HA GLU A 17 5.390 -3.309 -5.795 1.00 0.17 H new ATOM 0 HB2 GLU A 17 4.424 -5.460 -6.685 1.00 0.19 H new ATOM 0 HB3 GLU A 17 3.314 -4.106 -6.746 1.00 0.19 H new ATOM 0 HG2 GLU A 17 4.201 -3.807 -9.196 1.00 0.25 H new ATOM 0 HG3 GLU A 17 4.771 -5.454 -9.014 1.00 0.25 H new ATOM 274 N LYS A 18 7.374 -4.750 -6.163 1.00 0.23 N ATOM 275 CA LYS A 18 8.643 -5.444 -6.354 1.00 0.27 C ATOM 276 C LYS A 18 8.450 -6.958 -6.281 1.00 0.36 C ATOM 277 O LYS A 18 8.978 -7.699 -7.110 1.00 0.47 O ATOM 278 CB LYS A 18 9.678 -5.027 -5.303 1.00 0.33 C ATOM 279 CG LYS A 18 9.952 -3.524 -5.243 1.00 0.32 C ATOM 280 CD LYS A 18 10.989 -3.172 -4.175 1.00 0.43 C ATOM 281 CE LYS A 18 10.420 -3.255 -2.759 1.00 0.53 C ATOM 282 NZ LYS A 18 10.122 -4.655 -2.342 1.00 0.63 N ATOM 0 H LYS A 18 7.051 -4.714 -5.196 1.00 0.23 H new ATOM 0 HA LYS A 18 9.010 -5.166 -7.342 1.00 0.27 H new ATOM 0 HB2 LYS A 18 9.336 -5.360 -4.323 1.00 0.33 H new ATOM 0 HB3 LYS A 18 10.614 -5.546 -5.508 1.00 0.33 H new ATOM 0 HG2 LYS A 18 10.303 -3.181 -6.216 1.00 0.32 H new ATOM 0 HG3 LYS A 18 9.023 -2.994 -5.034 1.00 0.32 H new ATOM 0 HD2 LYS A 18 11.840 -3.848 -4.262 1.00 0.43 H new ATOM 0 HD3 LYS A 18 11.363 -2.164 -4.354 1.00 0.43 H new ATOM 0 HE2 LYS A 18 11.131 -2.815 -2.059 1.00 0.53 H new ATOM 0 HE3 LYS A 18 9.508 -2.661 -2.703 1.00 0.53 H new ATOM 0 HZ1 LYS A 18 10.251 -4.746 -1.314 1.00 0.63 H new ATOM 0 HZ2 LYS A 18 9.139 -4.889 -2.590 1.00 0.63 H new ATOM 0 HZ3 LYS A 18 10.767 -5.308 -2.831 1.00 0.63 H new ATOM 296 N SER A 19 7.686 -7.413 -5.296 1.00 0.38 N ATOM 297 CA SER A 19 7.455 -8.834 -5.106 1.00 0.47 C ATOM 298 C SER A 19 6.002 -9.190 -5.426 1.00 0.34 C ATOM 299 O SER A 19 5.166 -8.298 -5.582 1.00 0.25 O ATOM 300 CB SER A 19 7.793 -9.207 -3.657 1.00 0.62 C ATOM 301 OG SER A 19 6.960 -8.508 -2.742 1.00 0.71 O ATOM 0 H SER A 19 7.216 -6.815 -4.616 1.00 0.38 H new ATOM 0 HA SER A 19 8.095 -9.398 -5.784 1.00 0.47 H new ATOM 0 HB2 SER A 19 7.672 -10.281 -3.517 1.00 0.62 H new ATOM 0 HB3 SER A 19 8.838 -8.975 -3.453 1.00 0.62 H new ATOM 0 HG SER A 19 7.104 -7.544 -2.840 1.00 0.71 H new ATOM 307 N PRO A 20 5.679 -10.494 -5.559 1.00 0.41 N ATOM 308 CA PRO A 20 4.308 -10.953 -5.839 1.00 0.39 C ATOM 309 C PRO A 20 3.355 -10.621 -4.695 1.00 0.30 C ATOM 310 O PRO A 20 2.142 -10.797 -4.804 1.00 0.37 O ATOM 311 CB PRO A 20 4.467 -12.472 -5.981 1.00 0.49 C ATOM 312 CG PRO A 20 5.901 -12.663 -6.314 1.00 0.62 C ATOM 313 CD PRO A 20 6.613 -11.631 -5.499 1.00 0.58 C ATOM 0 HA PRO A 20 3.882 -10.474 -6.720 1.00 0.39 H new ATOM 0 HB2 PRO A 20 4.201 -12.987 -5.058 1.00 0.49 H new ATOM 0 HB3 PRO A 20 3.821 -12.868 -6.765 1.00 0.49 H new ATOM 0 HG2 PRO A 20 6.237 -13.669 -6.062 1.00 0.62 H new ATOM 0 HG3 PRO A 20 6.084 -12.523 -7.379 1.00 0.62 H new ATOM 0 HD2 PRO A 20 6.783 -11.966 -4.476 1.00 0.58 H new ATOM 0 HD3 PRO A 20 7.587 -11.381 -5.919 1.00 0.58 H new ATOM 321 N ALA A 21 3.918 -10.138 -3.598 1.00 0.24 N ATOM 322 CA ALA A 21 3.143 -9.765 -2.432 1.00 0.24 C ATOM 323 C ALA A 21 3.073 -8.253 -2.339 1.00 0.19 C ATOM 324 O ALA A 21 2.773 -7.689 -1.294 1.00 0.30 O ATOM 325 CB ALA A 21 3.756 -10.346 -1.168 1.00 0.39 C ATOM 0 H ALA A 21 4.923 -9.995 -3.494 1.00 0.24 H new ATOM 0 HA ALA A 21 2.135 -10.169 -2.531 1.00 0.24 H new ATOM 0 HB1 ALA A 21 3.157 -10.053 -0.305 1.00 0.39 H new ATOM 0 HB2 ALA A 21 3.779 -11.433 -1.241 1.00 0.39 H new ATOM 0 HB3 ALA A 21 4.772 -9.969 -1.050 1.00 0.39 H new ATOM 331 N GLU A 22 3.351 -7.609 -3.456 1.00 0.22 N ATOM 332 CA GLU A 22 3.339 -6.161 -3.545 1.00 0.16 C ATOM 333 C GLU A 22 2.362 -5.722 -4.618 1.00 0.13 C ATOM 334 O GLU A 22 2.044 -6.495 -5.525 1.00 0.17 O ATOM 335 CB GLU A 22 4.740 -5.625 -3.863 1.00 0.22 C ATOM 336 CG GLU A 22 5.489 -5.120 -2.650 1.00 0.20 C ATOM 337 CD GLU A 22 6.976 -5.085 -2.870 1.00 0.53 C ATOM 338 OE1 GLU A 22 7.452 -4.120 -3.482 1.00 0.95 O ATOM 339 OE2 GLU A 22 7.676 -6.032 -2.461 1.00 0.66 O ATOM 0 H GLU A 22 3.592 -8.076 -4.330 1.00 0.22 H new ATOM 0 HA GLU A 22 3.026 -5.756 -2.582 1.00 0.16 H new ATOM 0 HB2 GLU A 22 5.323 -6.416 -4.335 1.00 0.22 H new ATOM 0 HB3 GLU A 22 4.654 -4.816 -4.588 1.00 0.22 H new ATOM 0 HG2 GLU A 22 5.138 -4.119 -2.400 1.00 0.20 H new ATOM 0 HG3 GLU A 22 5.265 -5.759 -1.796 1.00 0.20 H new ATOM 346 N VAL A 23 1.878 -4.495 -4.513 1.00 0.10 N ATOM 347 CA VAL A 23 0.947 -3.962 -5.497 1.00 0.10 C ATOM 348 C VAL A 23 1.331 -2.539 -5.885 1.00 0.11 C ATOM 349 O VAL A 23 1.907 -1.796 -5.090 1.00 0.18 O ATOM 350 CB VAL A 23 -0.525 -4.002 -5.013 1.00 0.11 C ATOM 351 CG1 VAL A 23 -1.103 -5.395 -5.178 1.00 0.14 C ATOM 352 CG2 VAL A 23 -0.654 -3.533 -3.573 1.00 0.11 C ATOM 0 H VAL A 23 2.113 -3.850 -3.759 1.00 0.10 H new ATOM 0 HA VAL A 23 1.016 -4.608 -6.372 1.00 0.10 H new ATOM 0 HB VAL A 23 -1.096 -3.313 -5.635 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -2.137 -5.403 -4.833 1.00 0.14 H new ATOM 0 HG12 VAL A 23 -1.069 -5.681 -6.229 1.00 0.14 H new ATOM 0 HG13 VAL A 23 -0.519 -6.103 -4.590 1.00 0.14 H new ATOM 0 HG21 VAL A 23 -1.700 -3.575 -3.269 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -0.062 -4.179 -2.925 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -0.293 -2.508 -3.491 1.00 0.11 H new ATOM 362 N THR A 24 1.022 -2.177 -7.117 1.00 0.13 N ATOM 363 CA THR A 24 1.345 -0.861 -7.642 1.00 0.13 C ATOM 364 C THR A 24 0.265 0.165 -7.290 1.00 0.14 C ATOM 365 O THR A 24 -0.930 -0.109 -7.409 1.00 0.19 O ATOM 366 CB THR A 24 1.527 -0.935 -9.173 1.00 0.16 C ATOM 367 OG1 THR A 24 2.540 -1.904 -9.491 1.00 0.21 O ATOM 368 CG2 THR A 24 1.903 0.415 -9.767 1.00 0.17 C ATOM 0 H THR A 24 0.541 -2.784 -7.781 1.00 0.13 H new ATOM 0 HA THR A 24 2.277 -0.535 -7.181 1.00 0.13 H new ATOM 0 HB THR A 24 0.573 -1.233 -9.608 1.00 0.16 H new ATOM 0 HG1 THR A 24 2.171 -2.807 -9.396 1.00 0.21 H new ATOM 0 HG21 THR A 24 2.021 0.317 -10.846 1.00 0.17 H new ATOM 0 HG22 THR A 24 1.117 1.139 -9.552 1.00 0.17 H new ATOM 0 HG23 THR A 24 2.841 0.757 -9.329 1.00 0.17 H new ATOM 376 N MET A 25 0.700 1.346 -6.860 1.00 0.14 N ATOM 377 CA MET A 25 -0.215 2.422 -6.489 1.00 0.15 C ATOM 378 C MET A 25 0.212 3.728 -7.142 1.00 0.15 C ATOM 379 O MET A 25 1.370 3.889 -7.527 1.00 0.18 O ATOM 380 CB MET A 25 -0.277 2.602 -4.966 1.00 0.18 C ATOM 381 CG MET A 25 1.020 3.111 -4.353 1.00 0.20 C ATOM 382 SD MET A 25 0.792 3.851 -2.724 1.00 0.30 S ATOM 383 CE MET A 25 -0.429 2.756 -2.012 1.00 0.56 C ATOM 0 H MET A 25 1.687 1.583 -6.759 1.00 0.14 H new ATOM 0 HA MET A 25 -1.209 2.148 -6.843 1.00 0.15 H new ATOM 0 HB2 MET A 25 -1.080 3.299 -4.724 1.00 0.18 H new ATOM 0 HB3 MET A 25 -0.535 1.647 -4.507 1.00 0.18 H new ATOM 0 HG2 MET A 25 1.726 2.284 -4.274 1.00 0.20 H new ATOM 0 HG3 MET A 25 1.466 3.848 -5.021 1.00 0.20 H new ATOM 0 HE1 MET A 25 -0.308 2.731 -0.929 1.00 0.56 H new ATOM 0 HE2 MET A 25 -1.428 3.117 -2.257 1.00 0.56 H new ATOM 0 HE3 MET A 25 -0.297 1.752 -2.415 1.00 0.56 H new ATOM 393 N LYS A 26 -0.725 4.657 -7.267 1.00 0.17 N ATOM 394 CA LYS A 26 -0.445 5.949 -7.880 1.00 0.19 C ATOM 395 C LYS A 26 -0.970 7.075 -7.007 1.00 0.18 C ATOM 396 O LYS A 26 -1.957 6.902 -6.297 1.00 0.19 O ATOM 397 CB LYS A 26 -1.071 6.046 -9.283 1.00 0.23 C ATOM 398 CG LYS A 26 -0.527 5.037 -10.284 1.00 0.43 C ATOM 399 CD LYS A 26 -1.298 3.723 -10.246 1.00 0.70 C ATOM 400 CE LYS A 26 -2.464 3.706 -11.227 1.00 1.43 C ATOM 401 NZ LYS A 26 -3.547 4.636 -10.824 1.00 2.63 N ATOM 0 H LYS A 26 -1.688 4.540 -6.952 1.00 0.17 H new ATOM 0 HA LYS A 26 0.637 6.043 -7.976 1.00 0.19 H new ATOM 0 HB2 LYS A 26 -2.149 5.910 -9.197 1.00 0.23 H new ATOM 0 HB3 LYS A 26 -0.907 7.051 -9.672 1.00 0.23 H new ATOM 0 HG2 LYS A 26 -0.578 5.458 -11.288 1.00 0.43 H new ATOM 0 HG3 LYS A 26 0.525 4.846 -10.072 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -0.621 2.901 -10.476 1.00 0.70 H new ATOM 0 HD3 LYS A 26 -1.673 3.554 -9.237 1.00 0.70 H new ATOM 0 HE2 LYS A 26 -2.105 3.977 -12.220 1.00 1.43 H new ATOM 0 HE3 LYS A 26 -2.863 2.694 -11.297 1.00 1.43 H new ATOM 0 HZ1 LYS A 26 -4.379 4.483 -11.429 1.00 2.63 H new ATOM 0 HZ2 LYS A 26 -3.803 4.461 -9.831 1.00 2.63 H new ATOM 0 HZ3 LYS A 26 -3.219 5.617 -10.929 1.00 2.63 H new ATOM 415 N LYS A 27 -0.311 8.227 -7.062 1.00 0.20 N ATOM 416 CA LYS A 27 -0.729 9.381 -6.275 1.00 0.21 C ATOM 417 C LYS A 27 -2.139 9.794 -6.674 1.00 0.20 C ATOM 418 O LYS A 27 -2.408 10.069 -7.846 1.00 0.23 O ATOM 419 CB LYS A 27 0.250 10.549 -6.466 1.00 0.28 C ATOM 420 CG LYS A 27 -0.327 11.916 -6.119 1.00 0.30 C ATOM 421 CD LYS A 27 -0.541 12.072 -4.622 1.00 0.43 C ATOM 422 CE LYS A 27 -0.650 13.533 -4.222 1.00 0.98 C ATOM 423 NZ LYS A 27 0.333 13.892 -3.165 1.00 1.29 N ATOM 0 H LYS A 27 0.513 8.386 -7.642 1.00 0.20 H new ATOM 0 HA LYS A 27 -0.727 9.107 -5.220 1.00 0.21 H new ATOM 0 HB2 LYS A 27 1.132 10.373 -5.850 1.00 0.28 H new ATOM 0 HB3 LYS A 27 0.584 10.562 -7.504 1.00 0.28 H new ATOM 0 HG2 LYS A 27 0.347 12.696 -6.474 1.00 0.30 H new ATOM 0 HG3 LYS A 27 -1.275 12.053 -6.639 1.00 0.30 H new ATOM 0 HD2 LYS A 27 -1.448 11.545 -4.327 1.00 0.43 H new ATOM 0 HD3 LYS A 27 0.286 11.608 -4.085 1.00 0.43 H new ATOM 0 HE2 LYS A 27 -0.488 14.162 -5.097 1.00 0.98 H new ATOM 0 HE3 LYS A 27 -1.659 13.737 -3.864 1.00 0.98 H new ATOM 0 HZ1 LYS A 27 0.813 14.778 -3.423 1.00 1.29 H new ATOM 0 HZ2 LYS A 27 -0.162 14.018 -2.259 1.00 1.29 H new ATOM 0 HZ3 LYS A 27 1.037 13.132 -3.073 1.00 1.29 H new ATOM 437 N GLY A 28 -3.030 9.834 -5.696 1.00 0.21 N ATOM 438 CA GLY A 28 -4.413 10.195 -5.970 1.00 0.23 C ATOM 439 C GLY A 28 -5.323 8.986 -5.938 1.00 0.23 C ATOM 440 O GLY A 28 -6.540 9.106 -6.092 1.00 0.29 O ATOM 0 H GLY A 28 -2.826 9.624 -4.719 1.00 0.21 H new ATOM 0 HA2 GLY A 28 -4.751 10.925 -5.235 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -4.478 10.674 -6.947 1.00 0.23 H new ATOM 444 N ASP A 29 -4.731 7.816 -5.742 1.00 0.21 N ATOM 445 CA ASP A 29 -5.479 6.572 -5.687 1.00 0.22 C ATOM 446 C ASP A 29 -5.906 6.273 -4.260 1.00 0.19 C ATOM 447 O ASP A 29 -5.154 6.519 -3.312 1.00 0.20 O ATOM 448 CB ASP A 29 -4.632 5.407 -6.208 1.00 0.24 C ATOM 449 CG ASP A 29 -5.112 4.872 -7.541 1.00 0.46 C ATOM 450 OD1 ASP A 29 -6.332 4.921 -7.806 1.00 0.77 O ATOM 451 OD2 ASP A 29 -4.272 4.389 -8.329 1.00 0.80 O ATOM 0 H ASP A 29 -3.725 7.705 -5.618 1.00 0.21 H new ATOM 0 HA ASP A 29 -6.362 6.685 -6.317 1.00 0.22 H new ATOM 0 HB2 ASP A 29 -3.597 5.734 -6.306 1.00 0.24 H new ATOM 0 HB3 ASP A 29 -4.644 4.601 -5.474 1.00 0.24 H new ATOM 456 N ILE A 30 -7.112 5.758 -4.106 1.00 0.19 N ATOM 457 CA ILE A 30 -7.622 5.405 -2.794 1.00 0.18 C ATOM 458 C ILE A 30 -7.449 3.906 -2.595 1.00 0.17 C ATOM 459 O ILE A 30 -8.005 3.095 -3.342 1.00 0.23 O ATOM 460 CB ILE A 30 -9.112 5.816 -2.610 1.00 0.20 C ATOM 461 CG1 ILE A 30 -9.257 7.329 -2.350 1.00 0.20 C ATOM 462 CG2 ILE A 30 -9.749 5.037 -1.466 1.00 0.22 C ATOM 463 CD1 ILE A 30 -8.715 8.217 -3.452 1.00 0.22 C ATOM 0 H ILE A 30 -7.757 5.575 -4.874 1.00 0.19 H new ATOM 0 HA ILE A 30 -7.056 5.954 -2.041 1.00 0.18 H new ATOM 0 HB ILE A 30 -9.628 5.577 -3.540 1.00 0.20 H new ATOM 0 HG12 ILE A 30 -10.312 7.559 -2.203 1.00 0.20 H new ATOM 0 HG13 ILE A 30 -8.745 7.574 -1.420 1.00 0.20 H new ATOM 0 HG21 ILE A 30 -10.790 5.340 -1.355 1.00 0.22 H new ATOM 0 HG22 ILE A 30 -9.703 3.970 -1.682 1.00 0.22 H new ATOM 0 HG23 ILE A 30 -9.210 5.243 -0.541 1.00 0.22 H new ATOM 0 HD11 ILE A 30 -8.861 9.263 -3.181 1.00 0.22 H new ATOM 0 HD12 ILE A 30 -7.651 8.022 -3.586 1.00 0.22 H new ATOM 0 HD13 ILE A 30 -9.243 8.006 -4.382 1.00 0.22 H new ATOM 475 N LEU A 31 -6.645 3.549 -1.610 1.00 0.15 N ATOM 476 CA LEU A 31 -6.358 2.153 -1.322 1.00 0.15 C ATOM 477 C LEU A 31 -7.192 1.655 -0.153 1.00 0.14 C ATOM 478 O LEU A 31 -7.534 2.416 0.751 1.00 0.17 O ATOM 479 CB LEU A 31 -4.876 1.975 -0.978 1.00 0.16 C ATOM 480 CG LEU A 31 -3.906 1.812 -2.155 1.00 0.17 C ATOM 481 CD1 LEU A 31 -4.124 0.478 -2.842 1.00 0.18 C ATOM 482 CD2 LEU A 31 -4.034 2.957 -3.150 1.00 0.18 C ATOM 0 H LEU A 31 -6.176 4.211 -0.991 1.00 0.15 H new ATOM 0 HA LEU A 31 -6.606 1.575 -2.212 1.00 0.15 H new ATOM 0 HB2 LEU A 31 -4.557 2.838 -0.393 1.00 0.16 H new ATOM 0 HB3 LEU A 31 -4.780 1.100 -0.335 1.00 0.16 H new ATOM 0 HG LEU A 31 -2.892 1.837 -1.755 1.00 0.17 H new ATOM 0 HD11 LEU A 31 -3.427 0.379 -3.675 1.00 0.18 H new ATOM 0 HD12 LEU A 31 -3.955 -0.330 -2.130 1.00 0.18 H new ATOM 0 HD13 LEU A 31 -5.146 0.424 -3.216 1.00 0.18 H new ATOM 0 HD21 LEU A 31 -3.331 2.807 -3.970 1.00 0.18 H new ATOM 0 HD22 LEU A 31 -5.050 2.985 -3.544 1.00 0.18 H new ATOM 0 HD23 LEU A 31 -3.812 3.900 -2.650 1.00 0.18 H new ATOM 494 N THR A 32 -7.522 0.380 -0.190 1.00 0.16 N ATOM 495 CA THR A 32 -8.273 -0.245 0.881 1.00 0.16 C ATOM 496 C THR A 32 -7.319 -1.003 1.795 1.00 0.14 C ATOM 497 O THR A 32 -6.600 -1.893 1.344 1.00 0.15 O ATOM 498 CB THR A 32 -9.338 -1.219 0.344 1.00 0.19 C ATOM 499 OG1 THR A 32 -10.147 -0.568 -0.645 1.00 0.27 O ATOM 500 CG2 THR A 32 -10.216 -1.714 1.476 1.00 0.20 C ATOM 0 H THR A 32 -7.280 -0.248 -0.956 1.00 0.16 H new ATOM 0 HA THR A 32 -8.784 0.545 1.432 1.00 0.16 H new ATOM 0 HB THR A 32 -8.832 -2.070 -0.111 1.00 0.19 H new ATOM 0 HG1 THR A 32 -10.820 -1.196 -0.982 1.00 0.27 H new ATOM 0 HG21 THR A 32 -10.964 -2.402 1.082 1.00 0.20 H new ATOM 0 HG22 THR A 32 -9.602 -2.230 2.214 1.00 0.20 H new ATOM 0 HG23 THR A 32 -10.714 -0.867 1.947 1.00 0.20 H new ATOM 508 N LEU A 33 -7.317 -0.650 3.072 1.00 0.13 N ATOM 509 CA LEU A 33 -6.431 -1.279 4.044 1.00 0.12 C ATOM 510 C LEU A 33 -6.899 -2.681 4.393 1.00 0.13 C ATOM 511 O LEU A 33 -8.063 -2.898 4.730 1.00 0.20 O ATOM 512 CB LEU A 33 -6.337 -0.450 5.325 1.00 0.13 C ATOM 513 CG LEU A 33 -5.069 0.388 5.481 1.00 0.13 C ATOM 514 CD1 LEU A 33 -5.093 1.119 6.810 1.00 0.17 C ATOM 515 CD2 LEU A 33 -3.814 -0.474 5.381 1.00 0.13 C ATOM 0 H LEU A 33 -7.922 0.073 3.462 1.00 0.13 H new ATOM 0 HA LEU A 33 -5.446 -1.337 3.582 1.00 0.12 H new ATOM 0 HB2 LEU A 33 -7.198 0.217 5.368 1.00 0.13 H new ATOM 0 HB3 LEU A 33 -6.412 -1.124 6.178 1.00 0.13 H new ATOM 0 HG LEU A 33 -5.042 1.113 4.668 1.00 0.13 H new ATOM 0 HD11 LEU A 33 -4.186 1.714 6.914 1.00 0.17 H new ATOM 0 HD12 LEU A 33 -5.963 1.774 6.849 1.00 0.17 H new ATOM 0 HD13 LEU A 33 -5.147 0.395 7.623 1.00 0.17 H new ATOM 0 HD21 LEU A 33 -2.931 0.154 5.496 1.00 0.13 H new ATOM 0 HD22 LEU A 33 -3.827 -1.229 6.167 1.00 0.13 H new ATOM 0 HD23 LEU A 33 -3.786 -0.964 4.408 1.00 0.13 H new ATOM 527 N LEU A 34 -5.985 -3.624 4.292 1.00 0.13 N ATOM 528 CA LEU A 34 -6.267 -5.013 4.609 1.00 0.14 C ATOM 529 C LEU A 34 -5.492 -5.432 5.856 1.00 0.16 C ATOM 530 O LEU A 34 -5.969 -6.223 6.667 1.00 0.19 O ATOM 531 CB LEU A 34 -5.902 -5.901 3.419 1.00 0.15 C ATOM 532 CG LEU A 34 -6.487 -5.452 2.075 1.00 0.17 C ATOM 533 CD1 LEU A 34 -5.968 -6.323 0.947 1.00 0.19 C ATOM 534 CD2 LEU A 34 -8.009 -5.477 2.105 1.00 0.20 C ATOM 0 H LEU A 34 -5.027 -3.452 3.989 1.00 0.13 H new ATOM 0 HA LEU A 34 -7.332 -5.128 4.813 1.00 0.14 H new ATOM 0 HB2 LEU A 34 -4.816 -5.938 3.332 1.00 0.15 H new ATOM 0 HB3 LEU A 34 -6.240 -6.917 3.625 1.00 0.15 H new ATOM 0 HG LEU A 34 -6.166 -4.425 1.898 1.00 0.17 H new ATOM 0 HD11 LEU A 34 -6.395 -5.987 0.002 1.00 0.19 H new ATOM 0 HD12 LEU A 34 -4.882 -6.249 0.900 1.00 0.19 H new ATOM 0 HD13 LEU A 34 -6.254 -7.359 1.127 1.00 0.19 H new ATOM 0 HD21 LEU A 34 -8.397 -5.154 1.139 1.00 0.20 H new ATOM 0 HD22 LEU A 34 -8.352 -6.490 2.314 1.00 0.20 H new ATOM 0 HD23 LEU A 34 -8.369 -4.805 2.884 1.00 0.20 H new ATOM 546 N ASN A 35 -4.284 -4.896 5.991 1.00 0.15 N ATOM 547 CA ASN A 35 -3.426 -5.169 7.141 1.00 0.17 C ATOM 548 C ASN A 35 -2.465 -4.007 7.344 1.00 0.16 C ATOM 549 O ASN A 35 -1.902 -3.494 6.377 1.00 0.24 O ATOM 550 CB ASN A 35 -2.628 -6.458 6.947 1.00 0.20 C ATOM 551 CG ASN A 35 -1.866 -6.861 8.198 1.00 0.26 C ATOM 552 OD1 ASN A 35 -0.761 -6.381 8.449 1.00 0.48 O ATOM 553 ND2 ASN A 35 -2.456 -7.741 8.992 1.00 0.56 N ATOM 0 H ASN A 35 -3.871 -4.261 5.308 1.00 0.15 H new ATOM 0 HA ASN A 35 -4.062 -5.289 8.018 1.00 0.17 H new ATOM 0 HB2 ASN A 35 -3.306 -7.263 6.663 1.00 0.20 H new ATOM 0 HB3 ASN A 35 -1.926 -6.327 6.124 1.00 0.20 H new ATOM 0 HD21 ASN A 35 -1.994 -8.045 9.849 1.00 0.56 H new ATOM 0 HD22 ASN A 35 -3.373 -8.115 8.747 1.00 0.56 H new ATOM 560 N SER A 36 -2.270 -3.600 8.589 1.00 0.17 N ATOM 561 CA SER A 36 -1.381 -2.492 8.887 1.00 0.17 C ATOM 562 C SER A 36 -0.609 -2.747 10.183 1.00 0.21 C ATOM 563 O SER A 36 -0.364 -1.825 10.964 1.00 0.26 O ATOM 564 CB SER A 36 -2.196 -1.200 8.986 1.00 0.21 C ATOM 565 OG SER A 36 -3.340 -1.380 9.805 1.00 0.29 O ATOM 0 H SER A 36 -2.714 -4.020 9.405 1.00 0.17 H new ATOM 0 HA SER A 36 -0.652 -2.394 8.083 1.00 0.17 H new ATOM 0 HB2 SER A 36 -1.574 -0.404 9.395 1.00 0.21 H new ATOM 0 HB3 SER A 36 -2.504 -0.883 7.990 1.00 0.21 H new ATOM 0 HG SER A 36 -3.843 -0.540 9.854 1.00 0.29 H new ATOM 571 N THR A 37 -0.229 -4.004 10.413 1.00 0.23 N ATOM 572 CA THR A 37 0.512 -4.356 11.621 1.00 0.30 C ATOM 573 C THR A 37 1.997 -4.021 11.462 1.00 0.28 C ATOM 574 O THR A 37 2.765 -4.052 12.423 1.00 0.32 O ATOM 575 CB THR A 37 0.327 -5.843 11.995 1.00 0.36 C ATOM 576 OG1 THR A 37 0.672 -6.047 13.370 1.00 0.44 O ATOM 577 CG2 THR A 37 1.172 -6.755 11.120 1.00 0.37 C ATOM 0 H THR A 37 -0.420 -4.786 9.786 1.00 0.23 H new ATOM 0 HA THR A 37 0.105 -3.760 12.438 1.00 0.30 H new ATOM 0 HB THR A 37 -0.721 -6.095 11.832 1.00 0.36 H new ATOM 0 HG1 THR A 37 1.510 -5.580 13.570 1.00 0.44 H new ATOM 0 HG21 THR A 37 1.013 -7.792 11.415 1.00 0.37 H new ATOM 0 HG22 THR A 37 0.884 -6.627 10.076 1.00 0.37 H new ATOM 0 HG23 THR A 37 2.225 -6.501 11.240 1.00 0.37 H new ATOM 585 N ASN A 38 2.383 -3.679 10.245 1.00 0.22 N ATOM 586 CA ASN A 38 3.758 -3.320 9.941 1.00 0.21 C ATOM 587 C ASN A 38 3.842 -1.798 9.873 1.00 0.20 C ATOM 588 O ASN A 38 2.890 -1.148 9.455 1.00 0.23 O ATOM 589 CB ASN A 38 4.167 -3.977 8.618 1.00 0.21 C ATOM 590 CG ASN A 38 5.652 -3.857 8.277 1.00 0.23 C ATOM 591 OD1 ASN A 38 6.324 -2.898 8.656 1.00 0.24 O ATOM 592 ND2 ASN A 38 6.173 -4.828 7.535 1.00 0.27 N ATOM 0 H ASN A 38 1.755 -3.642 9.442 1.00 0.22 H new ATOM 0 HA ASN A 38 4.445 -3.674 10.710 1.00 0.21 H new ATOM 0 HB2 ASN A 38 3.901 -5.033 8.655 1.00 0.21 H new ATOM 0 HB3 ASN A 38 3.586 -3.530 7.811 1.00 0.21 H new ATOM 0 HD21 ASN A 38 7.156 -4.791 7.264 1.00 0.27 H new ATOM 0 HD22 ASN A 38 5.590 -5.610 7.236 1.00 0.27 H new ATOM 599 N LYS A 39 4.960 -1.228 10.286 1.00 0.20 N ATOM 600 CA LYS A 39 5.101 0.231 10.292 1.00 0.23 C ATOM 601 C LYS A 39 5.737 0.769 9.013 1.00 0.18 C ATOM 602 O LYS A 39 5.784 1.982 8.809 1.00 0.25 O ATOM 603 CB LYS A 39 5.883 0.726 11.525 1.00 0.38 C ATOM 604 CG LYS A 39 7.298 0.166 11.692 1.00 1.06 C ATOM 605 CD LYS A 39 8.327 1.275 11.908 1.00 1.56 C ATOM 606 CE LYS A 39 8.293 2.315 10.794 1.00 2.65 C ATOM 607 NZ LYS A 39 9.654 2.796 10.416 1.00 3.36 N ATOM 0 H LYS A 39 5.778 -1.738 10.619 1.00 0.20 H new ATOM 0 HA LYS A 39 4.086 0.626 10.344 1.00 0.23 H new ATOM 0 HB2 LYS A 39 5.947 1.813 11.477 1.00 0.38 H new ATOM 0 HB3 LYS A 39 5.308 0.479 12.418 1.00 0.38 H new ATOM 0 HG2 LYS A 39 7.320 -0.520 12.539 1.00 1.06 H new ATOM 0 HG3 LYS A 39 7.567 -0.412 10.808 1.00 1.06 H new ATOM 0 HD2 LYS A 39 8.138 1.763 12.864 1.00 1.56 H new ATOM 0 HD3 LYS A 39 9.324 0.838 11.965 1.00 1.56 H new ATOM 0 HE2 LYS A 39 7.806 1.887 9.917 1.00 2.65 H new ATOM 0 HE3 LYS A 39 7.687 3.163 11.112 1.00 2.65 H new ATOM 0 HZ1 LYS A 39 9.699 3.830 10.522 1.00 3.36 H new ATOM 0 HZ2 LYS A 39 10.363 2.353 11.035 1.00 3.36 H new ATOM 0 HZ3 LYS A 39 9.850 2.541 9.427 1.00 3.36 H new ATOM 621 N ASP A 40 6.213 -0.116 8.152 1.00 0.17 N ATOM 622 CA ASP A 40 6.851 0.315 6.909 1.00 0.16 C ATOM 623 C ASP A 40 6.110 -0.201 5.680 1.00 0.13 C ATOM 624 O ASP A 40 6.250 0.345 4.586 1.00 0.14 O ATOM 625 CB ASP A 40 8.304 -0.159 6.860 1.00 0.22 C ATOM 626 CG ASP A 40 9.202 0.609 7.808 1.00 0.39 C ATOM 627 OD1 ASP A 40 9.244 1.853 7.713 1.00 0.56 O ATOM 628 OD2 ASP A 40 9.873 -0.026 8.651 1.00 0.64 O ATOM 0 H ASP A 40 6.173 -1.127 8.284 1.00 0.17 H new ATOM 0 HA ASP A 40 6.819 1.404 6.895 1.00 0.16 H new ATOM 0 HB2 ASP A 40 8.344 -1.220 7.107 1.00 0.22 H new ATOM 0 HB3 ASP A 40 8.682 -0.054 5.843 1.00 0.22 H new ATOM 633 N TRP A 41 5.315 -1.241 5.866 1.00 0.11 N ATOM 634 CA TRP A 41 4.572 -1.849 4.772 1.00 0.11 C ATOM 635 C TRP A 41 3.132 -2.134 5.177 1.00 0.10 C ATOM 636 O TRP A 41 2.881 -2.769 6.199 1.00 0.13 O ATOM 637 CB TRP A 41 5.253 -3.150 4.343 1.00 0.11 C ATOM 638 CG TRP A 41 6.608 -2.946 3.743 1.00 0.14 C ATOM 639 CD1 TRP A 41 7.805 -2.975 4.395 1.00 0.18 C ATOM 640 CD2 TRP A 41 6.905 -2.679 2.371 1.00 0.14 C ATOM 641 NE1 TRP A 41 8.826 -2.741 3.511 1.00 0.21 N ATOM 642 CE2 TRP A 41 8.302 -2.554 2.265 1.00 0.19 C ATOM 643 CE3 TRP A 41 6.127 -2.529 1.222 1.00 0.14 C ATOM 644 CZ2 TRP A 41 8.936 -2.293 1.056 1.00 0.22 C ATOM 645 CZ3 TRP A 41 6.758 -2.271 0.023 1.00 0.17 C ATOM 646 CH2 TRP A 41 8.150 -2.154 -0.052 1.00 0.20 C ATOM 0 H TRP A 41 5.166 -1.686 6.772 1.00 0.11 H new ATOM 0 HA TRP A 41 4.561 -1.148 3.938 1.00 0.11 H new ATOM 0 HB2 TRP A 41 5.343 -3.806 5.209 1.00 0.11 H new ATOM 0 HB3 TRP A 41 4.618 -3.662 3.620 1.00 0.11 H new ATOM 0 HD1 TRP A 41 7.930 -3.156 5.452 1.00 0.18 H new ATOM 0 HE1 TRP A 41 9.818 -2.711 3.747 1.00 0.21 H new ATOM 0 HE3 TRP A 41 5.051 -2.613 1.271 1.00 0.14 H new ATOM 0 HZ2 TRP A 41 10.011 -2.203 0.995 1.00 0.22 H new ATOM 0 HZ3 TRP A 41 6.167 -2.157 -0.874 1.00 0.17 H new ATOM 0 HH2 TRP A 41 8.613 -1.949 -1.006 1.00 0.20 H new ATOM 657 N TRP A 42 2.190 -1.666 4.374 1.00 0.09 N ATOM 658 CA TRP A 42 0.777 -1.876 4.644 1.00 0.10 C ATOM 659 C TRP A 42 0.144 -2.655 3.501 1.00 0.11 C ATOM 660 O TRP A 42 0.372 -2.337 2.332 1.00 0.12 O ATOM 661 CB TRP A 42 0.055 -0.533 4.824 1.00 0.10 C ATOM 662 CG TRP A 42 0.265 0.085 6.176 1.00 0.10 C ATOM 663 CD1 TRP A 42 1.048 -0.397 7.176 1.00 0.11 C ATOM 664 CD2 TRP A 42 -0.314 1.298 6.676 1.00 0.12 C ATOM 665 NE1 TRP A 42 0.984 0.427 8.268 1.00 0.13 N ATOM 666 CE2 TRP A 42 0.156 1.475 7.986 1.00 0.14 C ATOM 667 CE3 TRP A 42 -1.185 2.243 6.147 1.00 0.14 C ATOM 668 CZ2 TRP A 42 -0.215 2.563 8.767 1.00 0.17 C ATOM 669 CZ3 TRP A 42 -1.556 3.327 6.923 1.00 0.17 C ATOM 670 CH2 TRP A 42 -1.070 3.476 8.221 1.00 0.19 C ATOM 0 H TRP A 42 2.381 -1.135 3.524 1.00 0.09 H new ATOM 0 HA TRP A 42 0.681 -2.447 5.567 1.00 0.10 H new ATOM 0 HB2 TRP A 42 0.401 0.162 4.058 1.00 0.10 H new ATOM 0 HB3 TRP A 42 -1.013 -0.679 4.662 1.00 0.10 H new ATOM 0 HD1 TRP A 42 1.637 -1.301 7.118 1.00 0.11 H new ATOM 0 HE1 TRP A 42 1.476 0.281 9.150 1.00 0.13 H new ATOM 0 HE3 TRP A 42 -1.567 2.133 5.143 1.00 0.14 H new ATOM 0 HZ2 TRP A 42 0.161 2.682 9.773 1.00 0.17 H new ATOM 0 HZ3 TRP A 42 -2.231 4.067 6.518 1.00 0.17 H new ATOM 0 HH2 TRP A 42 -1.376 4.331 8.806 1.00 0.19 H new ATOM 681 N LYS A 43 -0.619 -3.688 3.826 1.00 0.12 N ATOM 682 CA LYS A 43 -1.280 -4.474 2.798 1.00 0.15 C ATOM 683 C LYS A 43 -2.583 -3.802 2.424 1.00 0.12 C ATOM 684 O LYS A 43 -3.439 -3.572 3.280 1.00 0.13 O ATOM 685 CB LYS A 43 -1.557 -5.910 3.250 1.00 0.22 C ATOM 686 CG LYS A 43 -2.159 -6.768 2.134 1.00 0.27 C ATOM 687 CD LYS A 43 -2.458 -8.204 2.568 1.00 0.43 C ATOM 688 CE LYS A 43 -2.571 -8.367 4.078 1.00 1.04 C ATOM 689 NZ LYS A 43 -2.663 -9.800 4.470 1.00 1.83 N ATOM 0 H LYS A 43 -0.794 -3.998 4.782 1.00 0.12 H new ATOM 0 HA LYS A 43 -0.612 -4.527 1.938 1.00 0.15 H new ATOM 0 HB2 LYS A 43 -0.628 -6.365 3.594 1.00 0.22 H new ATOM 0 HB3 LYS A 43 -2.238 -5.895 4.101 1.00 0.22 H new ATOM 0 HG2 LYS A 43 -3.080 -6.302 1.784 1.00 0.27 H new ATOM 0 HG3 LYS A 43 -1.471 -6.787 1.289 1.00 0.27 H new ATOM 0 HD2 LYS A 43 -3.389 -8.530 2.104 1.00 0.43 H new ATOM 0 HD3 LYS A 43 -1.670 -8.860 2.197 1.00 0.43 H new ATOM 0 HE2 LYS A 43 -1.705 -7.913 4.559 1.00 1.04 H new ATOM 0 HE3 LYS A 43 -3.451 -7.834 4.437 1.00 1.04 H new ATOM 0 HZ1 LYS A 43 -2.739 -9.873 5.505 1.00 1.83 H new ATOM 0 HZ2 LYS A 43 -3.503 -10.227 4.031 1.00 1.83 H new ATOM 0 HZ3 LYS A 43 -1.811 -10.303 4.149 1.00 1.83 H new ATOM 703 N VAL A 44 -2.723 -3.485 1.155 1.00 0.12 N ATOM 704 CA VAL A 44 -3.906 -2.821 0.649 1.00 0.12 C ATOM 705 C VAL A 44 -4.356 -3.449 -0.664 1.00 0.12 C ATOM 706 O VAL A 44 -3.666 -4.300 -1.227 1.00 0.17 O ATOM 707 CB VAL A 44 -3.640 -1.320 0.414 1.00 0.14 C ATOM 708 CG1 VAL A 44 -3.530 -0.568 1.733 1.00 0.20 C ATOM 709 CG2 VAL A 44 -2.378 -1.129 -0.414 1.00 0.17 C ATOM 0 H VAL A 44 -2.019 -3.681 0.443 1.00 0.12 H new ATOM 0 HA VAL A 44 -4.689 -2.936 1.399 1.00 0.12 H new ATOM 0 HB VAL A 44 -4.486 -0.910 -0.137 1.00 0.14 H new ATOM 0 HG11 VAL A 44 -3.342 0.487 1.536 1.00 0.20 H new ATOM 0 HG12 VAL A 44 -4.461 -0.673 2.290 1.00 0.20 H new ATOM 0 HG13 VAL A 44 -2.708 -0.979 2.319 1.00 0.20 H new ATOM 0 HG21 VAL A 44 -2.204 -0.065 -0.571 1.00 0.17 H new ATOM 0 HG22 VAL A 44 -1.528 -1.562 0.113 1.00 0.17 H new ATOM 0 HG23 VAL A 44 -2.497 -1.624 -1.378 1.00 0.17 H new ATOM 719 N GLU A 45 -5.521 -3.042 -1.130 1.00 0.13 N ATOM 720 CA GLU A 45 -6.058 -3.542 -2.382 1.00 0.16 C ATOM 721 C GLU A 45 -6.371 -2.391 -3.331 1.00 0.16 C ATOM 722 O GLU A 45 -7.098 -1.459 -2.979 1.00 0.18 O ATOM 723 CB GLU A 45 -7.332 -4.360 -2.134 1.00 0.27 C ATOM 724 CG GLU A 45 -7.961 -4.904 -3.409 1.00 0.40 C ATOM 725 CD GLU A 45 -9.464 -5.041 -3.305 1.00 0.77 C ATOM 726 OE1 GLU A 45 -10.130 -4.043 -2.971 1.00 1.35 O ATOM 727 OE2 GLU A 45 -9.983 -6.150 -3.553 1.00 0.93 O ATOM 0 H GLU A 45 -6.117 -2.362 -0.658 1.00 0.13 H new ATOM 0 HA GLU A 45 -5.304 -4.184 -2.837 1.00 0.16 H new ATOM 0 HB2 GLU A 45 -7.097 -5.192 -1.470 1.00 0.27 H new ATOM 0 HB3 GLU A 45 -8.060 -3.736 -1.616 1.00 0.27 H new ATOM 0 HG2 GLU A 45 -7.717 -4.243 -4.241 1.00 0.40 H new ATOM 0 HG3 GLU A 45 -7.526 -5.877 -3.637 1.00 0.40 H new ATOM 734 N VAL A 46 -5.798 -2.454 -4.523 1.00 0.18 N ATOM 735 CA VAL A 46 -6.041 -1.447 -5.547 1.00 0.21 C ATOM 736 C VAL A 46 -6.896 -2.048 -6.620 1.00 0.24 C ATOM 737 O VAL A 46 -6.449 -2.976 -7.279 1.00 0.25 O ATOM 738 CB VAL A 46 -4.772 -0.943 -6.253 1.00 0.21 C ATOM 739 CG1 VAL A 46 -4.602 0.551 -6.066 1.00 0.23 C ATOM 740 CG2 VAL A 46 -3.555 -1.717 -5.802 1.00 0.26 C ATOM 0 H VAL A 46 -5.158 -3.196 -4.807 1.00 0.18 H new ATOM 0 HA VAL A 46 -6.504 -0.608 -5.028 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.884 -1.120 -7.323 1.00 0.21 H new ATOM 0 HG11 VAL A 46 -3.697 0.881 -6.576 1.00 0.23 H new ATOM 0 HG12 VAL A 46 -5.464 1.071 -6.485 1.00 0.23 H new ATOM 0 HG13 VAL A 46 -4.523 0.778 -5.003 1.00 0.23 H new ATOM 0 HG21 VAL A 46 -2.672 -1.339 -6.317 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -3.426 -1.598 -4.726 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.688 -2.773 -6.036 1.00 0.26 H new ATOM 750 N ASN A 47 -8.107 -1.528 -6.761 1.00 0.31 N ATOM 751 CA ASN A 47 -9.092 -1.956 -7.763 1.00 0.40 C ATOM 752 C ASN A 47 -9.526 -3.409 -7.580 1.00 0.46 C ATOM 753 O ASN A 47 -10.709 -3.706 -7.417 1.00 0.94 O ATOM 754 CB ASN A 47 -8.605 -1.678 -9.211 1.00 0.46 C ATOM 755 CG ASN A 47 -7.477 -2.557 -9.761 1.00 0.92 C ATOM 756 OD1 ASN A 47 -7.708 -3.703 -10.151 1.00 1.69 O ATOM 757 ND2 ASN A 47 -6.257 -2.025 -9.834 1.00 0.88 N ATOM 0 H ASN A 47 -8.449 -0.773 -6.166 1.00 0.31 H new ATOM 0 HA ASN A 47 -9.980 -1.346 -7.597 1.00 0.40 H new ATOM 0 HB2 ASN A 47 -9.462 -1.775 -9.878 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -8.277 -0.640 -9.262 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -5.486 -2.569 -10.220 1.00 0.88 H new ATOM 0 HD22 ASN A 47 -6.095 -1.074 -9.504 1.00 0.88 H new ATOM 764 N ASP A 48 -8.559 -4.283 -7.593 1.00 0.33 N ATOM 765 CA ASP A 48 -8.778 -5.727 -7.441 1.00 0.32 C ATOM 766 C ASP A 48 -7.478 -6.447 -7.080 1.00 0.28 C ATOM 767 O ASP A 48 -7.469 -7.647 -6.803 1.00 0.33 O ATOM 768 CB ASP A 48 -9.325 -6.308 -8.748 1.00 0.38 C ATOM 769 CG ASP A 48 -9.713 -7.768 -8.629 1.00 0.47 C ATOM 770 OD1 ASP A 48 -10.716 -8.070 -7.949 1.00 0.62 O ATOM 771 OD2 ASP A 48 -9.027 -8.620 -9.234 1.00 0.52 O ATOM 0 H ASP A 48 -7.578 -4.028 -7.710 1.00 0.33 H new ATOM 0 HA ASP A 48 -9.496 -5.876 -6.635 1.00 0.32 H new ATOM 0 HB2 ASP A 48 -10.195 -5.731 -9.060 1.00 0.38 H new ATOM 0 HB3 ASP A 48 -8.574 -6.200 -9.530 1.00 0.38 H new ATOM 776 N ARG A 49 -6.385 -5.706 -7.059 1.00 0.23 N ATOM 777 CA ARG A 49 -5.078 -6.278 -6.772 1.00 0.21 C ATOM 778 C ARG A 49 -4.734 -6.133 -5.298 1.00 0.19 C ATOM 779 O ARG A 49 -4.677 -5.020 -4.774 1.00 0.30 O ATOM 780 CB ARG A 49 -4.006 -5.600 -7.633 1.00 0.25 C ATOM 781 CG ARG A 49 -4.205 -5.762 -9.139 1.00 0.31 C ATOM 782 CD ARG A 49 -4.127 -7.216 -9.576 1.00 0.35 C ATOM 783 NE ARG A 49 -5.390 -7.933 -9.385 1.00 0.34 N ATOM 784 CZ ARG A 49 -5.460 -9.228 -9.075 1.00 0.46 C ATOM 785 NH1 ARG A 49 -4.345 -9.933 -8.934 1.00 0.64 N ATOM 786 NH2 ARG A 49 -6.641 -9.812 -8.913 1.00 0.51 N ATOM 0 H ARG A 49 -6.375 -4.702 -7.238 1.00 0.23 H new ATOM 0 HA ARG A 49 -5.109 -7.341 -7.012 1.00 0.21 H new ATOM 0 HB2 ARG A 49 -3.986 -4.537 -7.395 1.00 0.25 H new ATOM 0 HB3 ARG A 49 -3.031 -6.006 -7.363 1.00 0.25 H new ATOM 0 HG2 ARG A 49 -5.174 -5.351 -9.422 1.00 0.31 H new ATOM 0 HG3 ARG A 49 -3.447 -5.184 -9.668 1.00 0.31 H new ATOM 0 HD2 ARG A 49 -3.845 -7.260 -10.628 1.00 0.35 H new ATOM 0 HD3 ARG A 49 -3.340 -7.718 -9.013 1.00 0.35 H new ATOM 0 HE ARG A 49 -6.262 -7.415 -9.495 1.00 0.34 H new ATOM 0 HH11 ARG A 49 -3.438 -9.484 -9.063 1.00 0.64 H new ATOM 0 HH12 ARG A 49 -4.395 -10.924 -8.697 1.00 0.64 H new ATOM 0 HH21 ARG A 49 -7.498 -9.270 -9.026 1.00 0.51 H new ATOM 0 HH22 ARG A 49 -6.692 -10.803 -8.676 1.00 0.51 H new ATOM 800 N GLN A 50 -4.501 -7.259 -4.637 1.00 0.15 N ATOM 801 CA GLN A 50 -4.162 -7.257 -3.220 1.00 0.14 C ATOM 802 C GLN A 50 -2.662 -7.431 -3.017 1.00 0.12 C ATOM 803 O GLN A 50 -2.038 -8.301 -3.627 1.00 0.18 O ATOM 804 CB GLN A 50 -4.894 -8.378 -2.477 1.00 0.18 C ATOM 805 CG GLN A 50 -6.401 -8.202 -2.392 1.00 0.24 C ATOM 806 CD GLN A 50 -7.037 -9.113 -1.357 1.00 0.38 C ATOM 807 OE1 GLN A 50 -6.421 -10.258 -1.120 1.00 1.21 O flip ATOM 808 NE2 GLN A 50 -8.072 -8.789 -0.777 1.00 1.19 N flip ATOM 0 H GLN A 50 -4.541 -8.186 -5.060 1.00 0.15 H new ATOM 0 HA GLN A 50 -4.473 -6.293 -2.817 1.00 0.14 H new ATOM 0 HB2 GLN A 50 -4.679 -9.325 -2.972 1.00 0.18 H new ATOM 0 HB3 GLN A 50 -4.492 -8.449 -1.466 1.00 0.18 H new ATOM 0 HG2 GLN A 50 -6.629 -7.165 -2.147 1.00 0.24 H new ATOM 0 HG3 GLN A 50 -6.842 -8.403 -3.368 1.00 0.24 H new ATOM 0 HE21 GLN A 50 -8.517 -7.896 -0.989 1.00 1.19 H new ATOM 0 HE22 GLN A 50 -8.485 -9.413 -0.084 1.00 1.19 H new ATOM 817 N GLY A 51 -2.091 -6.602 -2.159 1.00 0.10 N ATOM 818 CA GLY A 51 -0.673 -6.694 -1.867 1.00 0.10 C ATOM 819 C GLY A 51 -0.181 -5.587 -0.972 1.00 0.09 C ATOM 820 O GLY A 51 -0.965 -4.786 -0.481 1.00 0.11 O ATOM 0 H GLY A 51 -2.584 -5.864 -1.657 1.00 0.10 H new ATOM 0 HA2 GLY A 51 -0.467 -7.654 -1.394 1.00 0.10 H new ATOM 0 HA3 GLY A 51 -0.113 -6.673 -2.802 1.00 0.10 H new ATOM 824 N PHE A 52 1.113 -5.549 -0.753 1.00 0.09 N ATOM 825 CA PHE A 52 1.704 -4.580 0.148 1.00 0.09 C ATOM 826 C PHE A 52 2.273 -3.357 -0.552 1.00 0.09 C ATOM 827 O PHE A 52 2.731 -3.423 -1.695 1.00 0.09 O ATOM 828 CB PHE A 52 2.811 -5.257 0.945 1.00 0.11 C ATOM 829 CG PHE A 52 2.316 -6.231 1.972 1.00 0.12 C ATOM 830 CD1 PHE A 52 1.758 -7.446 1.591 1.00 0.16 C ATOM 831 CD2 PHE A 52 2.423 -5.938 3.321 1.00 0.14 C ATOM 832 CE1 PHE A 52 1.318 -8.346 2.545 1.00 0.19 C ATOM 833 CE2 PHE A 52 1.987 -6.836 4.276 1.00 0.16 C ATOM 834 CZ PHE A 52 1.436 -8.040 3.887 1.00 0.19 C ATOM 0 H PHE A 52 1.783 -6.182 -1.189 1.00 0.09 H new ATOM 0 HA PHE A 52 0.902 -4.223 0.794 1.00 0.09 H new ATOM 0 HB2 PHE A 52 3.474 -5.778 0.255 1.00 0.11 H new ATOM 0 HB3 PHE A 52 3.406 -4.492 1.443 1.00 0.11 H new ATOM 0 HD1 PHE A 52 1.667 -7.689 0.543 1.00 0.16 H new ATOM 0 HD2 PHE A 52 2.852 -4.996 3.630 1.00 0.14 H new ATOM 0 HE1 PHE A 52 0.883 -9.287 2.241 1.00 0.19 H new ATOM 0 HE2 PHE A 52 2.077 -6.596 5.325 1.00 0.16 H new ATOM 0 HZ PHE A 52 1.097 -8.744 4.633 1.00 0.19 H new ATOM 844 N VAL A 53 2.211 -2.239 0.160 1.00 0.10 N ATOM 845 CA VAL A 53 2.748 -0.969 -0.295 1.00 0.10 C ATOM 846 C VAL A 53 3.441 -0.290 0.878 1.00 0.10 C ATOM 847 O VAL A 53 3.169 -0.618 2.036 1.00 0.10 O ATOM 848 CB VAL A 53 1.657 -0.014 -0.830 1.00 0.11 C ATOM 849 CG1 VAL A 53 0.883 -0.653 -1.958 1.00 0.12 C ATOM 850 CG2 VAL A 53 0.721 0.415 0.288 1.00 0.11 C ATOM 0 H VAL A 53 1.779 -2.191 1.083 1.00 0.10 H new ATOM 0 HA VAL A 53 3.436 -1.179 -1.114 1.00 0.10 H new ATOM 0 HB VAL A 53 2.152 0.875 -1.222 1.00 0.11 H new ATOM 0 HG11 VAL A 53 0.122 0.040 -2.316 1.00 0.12 H new ATOM 0 HG12 VAL A 53 1.564 -0.897 -2.774 1.00 0.12 H new ATOM 0 HG13 VAL A 53 0.404 -1.564 -1.600 1.00 0.12 H new ATOM 0 HG21 VAL A 53 -0.039 1.087 -0.111 1.00 0.11 H new ATOM 0 HG22 VAL A 53 0.239 -0.464 0.717 1.00 0.11 H new ATOM 0 HG23 VAL A 53 1.290 0.930 1.062 1.00 0.11 H new ATOM 860 N PRO A 54 4.362 0.635 0.611 1.00 0.10 N ATOM 861 CA PRO A 54 5.058 1.371 1.663 1.00 0.11 C ATOM 862 C PRO A 54 4.085 2.185 2.506 1.00 0.10 C ATOM 863 O PRO A 54 3.313 2.983 1.975 1.00 0.10 O ATOM 864 CB PRO A 54 5.982 2.312 0.889 1.00 0.11 C ATOM 865 CG PRO A 54 6.137 1.680 -0.447 1.00 0.12 C ATOM 866 CD PRO A 54 4.823 1.020 -0.727 1.00 0.12 C ATOM 0 HA PRO A 54 5.582 0.709 2.353 1.00 0.11 H new ATOM 0 HB2 PRO A 54 5.551 3.310 0.807 1.00 0.11 H new ATOM 0 HB3 PRO A 54 6.944 2.421 1.389 1.00 0.11 H new ATOM 0 HG2 PRO A 54 6.374 2.423 -1.208 1.00 0.12 H new ATOM 0 HG3 PRO A 54 6.950 0.954 -0.447 1.00 0.12 H new ATOM 0 HD2 PRO A 54 4.125 1.700 -1.215 1.00 0.12 H new ATOM 0 HD3 PRO A 54 4.936 0.155 -1.381 1.00 0.12 H new ATOM 874 N ALA A 55 4.124 1.982 3.813 1.00 0.11 N ATOM 875 CA ALA A 55 3.253 2.714 4.728 1.00 0.11 C ATOM 876 C ALA A 55 3.561 4.207 4.658 1.00 0.12 C ATOM 877 O ALA A 55 2.703 5.045 4.922 1.00 0.16 O ATOM 878 CB ALA A 55 3.434 2.209 6.145 1.00 0.12 C ATOM 0 H ALA A 55 4.749 1.316 4.268 1.00 0.11 H new ATOM 0 HA ALA A 55 2.217 2.552 4.431 1.00 0.11 H new ATOM 0 HB1 ALA A 55 2.778 2.764 6.816 1.00 0.12 H new ATOM 0 HB2 ALA A 55 3.184 1.149 6.188 1.00 0.12 H new ATOM 0 HB3 ALA A 55 4.470 2.350 6.452 1.00 0.12 H new ATOM 884 N ALA A 56 4.799 4.527 4.292 1.00 0.12 N ATOM 885 CA ALA A 56 5.239 5.912 4.164 1.00 0.15 C ATOM 886 C ALA A 56 4.698 6.544 2.884 1.00 0.14 C ATOM 887 O ALA A 56 4.869 7.739 2.646 1.00 0.17 O ATOM 888 CB ALA A 56 6.757 5.976 4.168 1.00 0.17 C ATOM 0 H ALA A 56 5.521 3.839 4.077 1.00 0.12 H new ATOM 0 HA ALA A 56 4.849 6.472 5.014 1.00 0.15 H new ATOM 0 HB1 ALA A 56 7.078 7.013 4.072 1.00 0.17 H new ATOM 0 HB2 ALA A 56 7.136 5.564 5.103 1.00 0.17 H new ATOM 0 HB3 ALA A 56 7.148 5.397 3.332 1.00 0.17 H new ATOM 894 N TYR A 57 4.046 5.730 2.068 1.00 0.12 N ATOM 895 CA TYR A 57 3.483 6.199 0.803 1.00 0.12 C ATOM 896 C TYR A 57 1.974 6.302 0.900 1.00 0.12 C ATOM 897 O TYR A 57 1.305 6.683 -0.059 1.00 0.13 O ATOM 898 CB TYR A 57 3.826 5.236 -0.339 1.00 0.11 C ATOM 899 CG TYR A 57 5.222 5.385 -0.905 1.00 0.12 C ATOM 900 CD1 TYR A 57 6.342 5.369 -0.083 1.00 0.13 C ATOM 901 CD2 TYR A 57 5.415 5.531 -2.273 1.00 0.12 C ATOM 902 CE1 TYR A 57 7.610 5.495 -0.606 1.00 0.14 C ATOM 903 CE2 TYR A 57 6.682 5.656 -2.806 1.00 0.14 C ATOM 904 CZ TYR A 57 7.777 5.639 -1.966 1.00 0.14 C ATOM 905 OH TYR A 57 9.044 5.757 -2.485 1.00 0.17 O ATOM 0 H TYR A 57 3.891 4.739 2.256 1.00 0.12 H new ATOM 0 HA TYR A 57 3.913 7.179 0.598 1.00 0.12 H new ATOM 0 HB2 TYR A 57 3.703 4.214 0.019 1.00 0.11 H new ATOM 0 HB3 TYR A 57 3.106 5.381 -1.145 1.00 0.11 H new ATOM 0 HD1 TYR A 57 6.216 5.256 0.984 1.00 0.13 H new ATOM 0 HD2 TYR A 57 4.559 5.547 -2.931 1.00 0.12 H new ATOM 0 HE1 TYR A 57 8.470 5.481 0.047 1.00 0.14 H new ATOM 0 HE2 TYR A 57 6.816 5.766 -3.872 1.00 0.14 H new ATOM 0 HH TYR A 57 9.695 5.411 -1.840 1.00 0.17 H new ATOM 915 N VAL A 58 1.442 5.980 2.064 1.00 0.13 N ATOM 916 CA VAL A 58 0.011 5.986 2.262 1.00 0.13 C ATOM 917 C VAL A 58 -0.363 6.655 3.587 1.00 0.16 C ATOM 918 O VAL A 58 0.390 6.593 4.559 1.00 0.19 O ATOM 919 CB VAL A 58 -0.510 4.532 2.191 1.00 0.13 C ATOM 920 CG1 VAL A 58 -1.209 4.109 3.462 1.00 0.16 C ATOM 921 CG2 VAL A 58 -1.415 4.338 0.992 1.00 0.12 C ATOM 0 H VAL A 58 1.983 5.711 2.886 1.00 0.13 H new ATOM 0 HA VAL A 58 -0.462 6.572 1.474 1.00 0.13 H new ATOM 0 HB VAL A 58 0.363 3.889 2.076 1.00 0.13 H new ATOM 0 HG11 VAL A 58 -1.556 3.081 3.361 1.00 0.16 H new ATOM 0 HG12 VAL A 58 -0.514 4.177 4.299 1.00 0.16 H new ATOM 0 HG13 VAL A 58 -2.061 4.764 3.644 1.00 0.16 H new ATOM 0 HG21 VAL A 58 -1.768 3.307 0.965 1.00 0.12 H new ATOM 0 HG22 VAL A 58 -2.269 5.012 1.068 1.00 0.12 H new ATOM 0 HG23 VAL A 58 -0.861 4.556 0.079 1.00 0.12 H new ATOM 931 N LYS A 59 -1.513 7.312 3.608 1.00 0.16 N ATOM 932 CA LYS A 59 -1.985 7.998 4.804 1.00 0.21 C ATOM 933 C LYS A 59 -3.442 7.644 5.084 1.00 0.17 C ATOM 934 O LYS A 59 -4.240 7.511 4.153 1.00 0.16 O ATOM 935 CB LYS A 59 -1.821 9.525 4.631 1.00 0.28 C ATOM 936 CG LYS A 59 -3.004 10.350 5.129 1.00 0.25 C ATOM 937 CD LYS A 59 -3.663 11.123 3.992 1.00 0.43 C ATOM 938 CE LYS A 59 -5.154 11.321 4.230 1.00 0.29 C ATOM 939 NZ LYS A 59 -5.430 12.046 5.499 1.00 0.53 N ATOM 0 H LYS A 59 -2.140 7.385 2.807 1.00 0.16 H new ATOM 0 HA LYS A 59 -1.388 7.674 5.656 1.00 0.21 H new ATOM 0 HB2 LYS A 59 -0.924 9.843 5.161 1.00 0.28 H new ATOM 0 HB3 LYS A 59 -1.661 9.743 3.575 1.00 0.28 H new ATOM 0 HG2 LYS A 59 -3.737 9.692 5.596 1.00 0.25 H new ATOM 0 HG3 LYS A 59 -2.666 11.047 5.896 1.00 0.25 H new ATOM 0 HD2 LYS A 59 -3.180 12.094 3.886 1.00 0.43 H new ATOM 0 HD3 LYS A 59 -3.513 10.588 3.054 1.00 0.43 H new ATOM 0 HE2 LYS A 59 -5.583 11.877 3.396 1.00 0.29 H new ATOM 0 HE3 LYS A 59 -5.648 10.350 4.254 1.00 0.29 H new ATOM 0 HZ1 LYS A 59 -6.252 12.671 5.370 1.00 0.53 H new ATOM 0 HZ2 LYS A 59 -5.632 11.360 6.254 1.00 0.53 H new ATOM 0 HZ3 LYS A 59 -4.600 12.615 5.761 1.00 0.53 H new ATOM 953 N LYS A 60 -3.768 7.471 6.365 1.00 0.18 N ATOM 954 CA LYS A 60 -5.142 7.158 6.784 1.00 0.18 C ATOM 955 C LYS A 60 -6.086 8.262 6.329 1.00 0.20 C ATOM 956 O LYS A 60 -5.821 9.444 6.540 1.00 0.25 O ATOM 957 CB LYS A 60 -5.280 7.031 8.322 1.00 0.20 C ATOM 958 CG LYS A 60 -5.514 5.624 8.872 1.00 0.59 C ATOM 959 CD LYS A 60 -4.368 4.686 8.571 1.00 0.19 C ATOM 960 CE LYS A 60 -4.269 3.580 9.614 1.00 0.35 C ATOM 961 NZ LYS A 60 -5.519 2.782 9.692 1.00 0.84 N ATOM 0 H LYS A 60 -3.102 7.542 7.134 1.00 0.18 H new ATOM 0 HA LYS A 60 -5.394 6.201 6.327 1.00 0.18 H new ATOM 0 HB2 LYS A 60 -4.375 7.430 8.780 1.00 0.20 H new ATOM 0 HB3 LYS A 60 -6.106 7.665 8.644 1.00 0.20 H new ATOM 0 HG2 LYS A 60 -5.660 5.679 9.951 1.00 0.59 H new ATOM 0 HG3 LYS A 60 -6.432 5.219 8.446 1.00 0.59 H new ATOM 0 HD2 LYS A 60 -4.505 4.246 7.583 1.00 0.19 H new ATOM 0 HD3 LYS A 60 -3.434 5.247 8.543 1.00 0.19 H new ATOM 0 HE2 LYS A 60 -3.434 2.924 9.370 1.00 0.35 H new ATOM 0 HE3 LYS A 60 -4.056 4.018 10.589 1.00 0.35 H new ATOM 0 HZ1 LYS A 60 -5.286 1.769 9.673 1.00 0.84 H new ATOM 0 HZ2 LYS A 60 -6.019 3.006 10.576 1.00 0.84 H new ATOM 0 HZ3 LYS A 60 -6.129 3.012 8.881 1.00 0.84 H new ATOM 975 N LEU A 61 -7.184 7.874 5.716 1.00 0.22 N ATOM 976 CA LEU A 61 -8.168 8.841 5.241 1.00 0.27 C ATOM 977 C LEU A 61 -9.113 9.241 6.366 1.00 0.42 C ATOM 978 O LEU A 61 -9.715 10.314 6.335 1.00 0.54 O ATOM 979 CB LEU A 61 -8.964 8.273 4.067 1.00 0.24 C ATOM 980 CG LEU A 61 -8.298 8.410 2.700 1.00 0.21 C ATOM 981 CD1 LEU A 61 -8.973 7.493 1.701 1.00 0.24 C ATOM 982 CD2 LEU A 61 -8.354 9.850 2.213 1.00 0.26 C ATOM 0 H LEU A 61 -7.423 6.900 5.532 1.00 0.22 H new ATOM 0 HA LEU A 61 -7.632 9.727 4.901 1.00 0.27 H new ATOM 0 HB2 LEU A 61 -9.154 7.216 4.256 1.00 0.24 H new ATOM 0 HB3 LEU A 61 -9.933 8.770 4.032 1.00 0.24 H new ATOM 0 HG LEU A 61 -7.251 8.123 2.796 1.00 0.21 H new ATOM 0 HD11 LEU A 61 -8.492 7.597 0.729 1.00 0.24 H new ATOM 0 HD12 LEU A 61 -8.888 6.460 2.039 1.00 0.24 H new ATOM 0 HD13 LEU A 61 -10.026 7.761 1.615 1.00 0.24 H new ATOM 0 HD21 LEU A 61 -7.873 9.923 1.237 1.00 0.26 H new ATOM 0 HD22 LEU A 61 -9.394 10.166 2.130 1.00 0.26 H new ATOM 0 HD23 LEU A 61 -7.835 10.494 2.922 1.00 0.26 H new ATOM 1081 N PRO B 6 11.284 0.500 2.949 1.00 0.27 N ATOM 1082 CA PRO B 6 10.859 0.818 1.582 1.00 0.25 C ATOM 1083 C PRO B 6 11.670 1.969 0.984 1.00 0.23 C ATOM 1084 O PRO B 6 12.274 2.753 1.720 1.00 0.29 O ATOM 1085 CB PRO B 6 9.394 1.221 1.758 1.00 0.38 C ATOM 1086 CG PRO B 6 9.309 1.758 3.145 1.00 0.50 C ATOM 1087 CD PRO B 6 10.321 0.993 3.955 1.00 0.44 C ATOM 0 HA PRO B 6 11.003 -0.017 0.896 1.00 0.25 H new ATOM 0 HB2 PRO B 6 9.100 1.972 1.025 1.00 0.38 H new ATOM 0 HB3 PRO B 6 8.730 0.367 1.623 1.00 0.38 H new ATOM 0 HG2 PRO B 6 9.524 2.826 3.162 1.00 0.50 H new ATOM 0 HG3 PRO B 6 8.306 1.628 3.552 1.00 0.50 H new ATOM 0 HD2 PRO B 6 10.806 1.631 4.693 1.00 0.44 H new ATOM 0 HD3 PRO B 6 9.857 0.171 4.500 1.00 0.44 H new ATOM 1095 N PRO B 7 11.693 2.085 -0.355 1.00 0.31 N ATOM 1096 CA PRO B 7 12.441 3.143 -1.050 1.00 0.38 C ATOM 1097 C PRO B 7 11.945 4.548 -0.701 1.00 0.30 C ATOM 1098 O PRO B 7 10.752 4.752 -0.466 1.00 0.32 O ATOM 1099 CB PRO B 7 12.194 2.846 -2.534 1.00 0.54 C ATOM 1100 CG PRO B 7 10.966 2.007 -2.564 1.00 0.61 C ATOM 1101 CD PRO B 7 10.995 1.197 -1.302 1.00 0.47 C ATOM 0 HA PRO B 7 13.494 3.138 -0.767 1.00 0.38 H new ATOM 0 HB2 PRO B 7 12.056 3.766 -3.102 1.00 0.54 H new ATOM 0 HB3 PRO B 7 13.041 2.321 -2.977 1.00 0.54 H new ATOM 0 HG2 PRO B 7 10.070 2.626 -2.611 1.00 0.61 H new ATOM 0 HG3 PRO B 7 10.954 1.362 -3.443 1.00 0.61 H new ATOM 0 HD2 PRO B 7 9.991 0.949 -0.958 1.00 0.47 H new ATOM 0 HD3 PRO B 7 11.526 0.255 -1.439 1.00 0.47 H new