USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 467 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 56 HIS : +bothHN:sc= 0.954 K(o=-1.6,f=-7.5!) USER MOD Set 1.2: A 57 GLN :FLIP amide:sc= -2.57 F(o=-6.7!,f=-1.6) USER MOD Set 2.1: A 54 HIS : no HE2:sc= -3.57 K(o=-7.1,f=-10!) USER MOD Set 2.2: A 58 GLN : amide:sc= -3.52 K(o=-7.1,f=-9.4!) USER MOD Single : A 7 SER OG : rot 34:sc= -2.45 USER MOD Single : A 9 SER OG : rot -150:sc= -0.287 USER MOD Single : A 12 GLN : amide:sc= -0.362 K(o=-0.36,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.231 F(o=-1.4!,f=-0.23) USER MOD Single : A 24 GLN : amide:sc= 0.259 K(o=0.26,f=-1.6) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.0331 (180deg=-0.336) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.901 K(o=-0.9,f=-2.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.161 USER MOD Single : A 41 THR OG1 : rot 62:sc= 1.83 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 165:sc= -0.347 USER MOD Single : A 45 GLN :FLIP amide:sc= -3! C(o=-4.1!,f=-3!) USER MOD Single : A 49 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.003) USER MOD Single : A 52 THR OG1 : rot 61:sc= -0.0187 USER MOD Single : A 59 MET CE :methyl -139:sc= 0 (180deg=-0.0171) USER MOD Single : A 65 LYS NZ :NH3+ -161:sc= -0.0626 (180deg=-0.568) USER MOD ----------------------------------------------------------------- ATOM 90 N SER A 7 -6.252 -2.853 -6.326 1.00 0.00 N ATOM 91 CA SER A 7 -4.803 -2.610 -6.427 1.00 0.00 C ATOM 92 C SER A 7 -4.522 -1.199 -6.954 1.00 0.00 C ATOM 93 O SER A 7 -3.371 -0.755 -6.959 1.00 0.00 O ATOM 94 CB SER A 7 -4.181 -3.656 -7.374 1.00 0.00 C ATOM 95 OG SER A 7 -4.407 -4.942 -6.831 1.00 0.00 O ATOM 0 HA SER A 7 -4.360 -2.697 -5.435 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.625 -3.580 -8.366 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.112 -3.475 -7.489 1.00 0.00 H new ATOM 0 HG SER A 7 -5.268 -4.953 -6.364 1.00 0.00 H new ATOM 101 N GLU A 8 -5.581 -0.493 -7.380 1.00 0.00 N ATOM 102 CA GLU A 8 -5.450 0.879 -7.899 1.00 0.00 C ATOM 103 C GLU A 8 -5.119 1.849 -6.750 1.00 0.00 C ATOM 104 O GLU A 8 -4.353 2.795 -6.936 1.00 0.00 O ATOM 105 CB GLU A 8 -6.769 1.298 -8.614 1.00 0.00 C ATOM 106 CG GLU A 8 -6.608 2.667 -9.347 1.00 0.00 C ATOM 107 CD GLU A 8 -7.894 3.076 -10.083 1.00 0.00 C ATOM 108 OE1 GLU A 8 -8.944 2.528 -9.784 1.00 0.00 O ATOM 109 OE2 GLU A 8 -7.804 3.950 -10.931 1.00 0.00 O ATOM 0 H GLU A 8 -6.537 -0.849 -7.376 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.635 0.916 -8.622 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.055 0.530 -9.333 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.575 1.367 -7.883 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.343 3.438 -8.623 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.786 2.603 -10.060 1.00 0.00 H new ATOM 116 N SER A 9 -5.714 1.609 -5.566 1.00 0.00 N ATOM 117 CA SER A 9 -5.491 2.474 -4.389 1.00 0.00 C ATOM 118 C SER A 9 -4.002 2.503 -3.997 1.00 0.00 C ATOM 119 O SER A 9 -3.412 3.577 -3.849 1.00 0.00 O ATOM 120 CB SER A 9 -6.329 1.932 -3.213 1.00 0.00 C ATOM 121 OG SER A 9 -5.918 0.600 -2.940 1.00 0.00 O ATOM 0 H SER A 9 -6.349 0.829 -5.398 1.00 0.00 H new ATOM 0 HA SER A 9 -5.793 3.492 -4.634 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.193 2.558 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.390 1.957 -3.461 1.00 0.00 H new ATOM 0 HG SER A 9 -6.675 0.091 -2.581 1.00 0.00 H new ATOM 127 N LEU A 10 -3.400 1.313 -3.842 1.00 0.00 N ATOM 128 CA LEU A 10 -1.981 1.184 -3.482 1.00 0.00 C ATOM 129 C LEU A 10 -1.090 1.762 -4.578 1.00 0.00 C ATOM 130 O LEU A 10 -0.096 2.442 -4.295 1.00 0.00 O ATOM 131 CB LEU A 10 -1.653 -0.326 -3.256 1.00 0.00 C ATOM 132 CG LEU A 10 -2.720 -1.020 -2.333 1.00 0.00 C ATOM 133 CD1 LEU A 10 -2.299 -2.490 -2.049 1.00 0.00 C ATOM 134 CD2 LEU A 10 -2.897 -0.252 -0.994 1.00 0.00 C ATOM 0 H LEU A 10 -3.879 0.421 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.789 1.744 -2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.615 -0.838 -4.217 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.665 -0.421 -2.805 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.676 -1.009 -2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.043 -2.964 -1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.228 -3.036 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.330 -2.501 -1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.642 -0.758 -0.380 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.946 -0.224 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.228 0.766 -1.199 1.00 0.00 H new ATOM 146 N ARG A 11 -1.454 1.490 -5.840 1.00 0.00 N ATOM 147 CA ARG A 11 -0.685 1.989 -6.985 1.00 0.00 C ATOM 148 C ARG A 11 -0.662 3.523 -6.968 1.00 0.00 C ATOM 149 O ARG A 11 0.407 4.124 -7.025 1.00 0.00 O ATOM 150 CB ARG A 11 -1.326 1.477 -8.308 1.00 0.00 C ATOM 151 CG ARG A 11 -0.483 1.912 -9.551 1.00 0.00 C ATOM 152 CD ARG A 11 -1.085 1.339 -10.851 1.00 0.00 C ATOM 153 NE ARG A 11 -1.033 -0.129 -10.812 1.00 0.00 N ATOM 154 CZ ARG A 11 -1.484 -0.894 -11.817 1.00 0.00 C ATOM 155 NH1 ARG A 11 -1.998 -0.352 -12.893 1.00 0.00 N ATOM 156 NH2 ARG A 11 -1.409 -2.193 -11.719 1.00 0.00 N ATOM 0 H ARG A 11 -2.270 0.931 -6.090 1.00 0.00 H new ATOM 0 HA ARG A 11 0.339 1.621 -6.920 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -1.404 0.390 -8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.340 1.867 -8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.449 3.000 -9.610 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.545 1.566 -9.438 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.116 1.674 -10.965 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.532 1.710 -11.714 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.639 -0.584 -9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.059 0.663 -12.974 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.337 -0.945 -13.650 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.010 -2.619 -10.883 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.750 -2.782 -12.479 1.00 0.00 H new ATOM 170 N GLN A 12 -1.866 4.118 -6.890 1.00 0.00 N ATOM 171 CA GLN A 12 -2.044 5.580 -6.871 1.00 0.00 C ATOM 172 C GLN A 12 -1.447 6.205 -8.151 1.00 0.00 C ATOM 173 O GLN A 12 -2.177 6.595 -9.063 1.00 0.00 O ATOM 174 CB GLN A 12 -1.397 6.182 -5.587 1.00 0.00 C ATOM 175 CG GLN A 12 -1.716 7.700 -5.442 1.00 0.00 C ATOM 176 CD GLN A 12 -1.019 8.283 -4.204 1.00 0.00 C ATOM 177 OE1 GLN A 12 0.209 8.321 -4.160 1.00 0.00 O ATOM 178 NE2 GLN A 12 -1.724 8.744 -3.201 1.00 0.00 N ATOM 0 H GLN A 12 -2.742 3.598 -6.838 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.109 5.813 -6.850 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.762 5.647 -4.710 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.317 6.038 -5.621 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.389 8.233 -6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.793 7.845 -5.361 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.743 8.713 -3.237 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.254 9.134 -2.384 1.00 0.00 H new ATOM 187 N GLY A 13 -0.106 6.258 -8.198 1.00 0.00 N ATOM 188 CA GLY A 13 0.674 6.792 -9.337 1.00 0.00 C ATOM 189 C GLY A 13 1.465 8.029 -8.914 1.00 0.00 C ATOM 190 O GLY A 13 2.445 8.400 -9.559 1.00 0.00 O ATOM 0 H GLY A 13 0.482 5.926 -7.433 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.356 6.027 -9.708 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.003 7.046 -10.157 1.00 0.00 H new ATOM 194 N GLY A 14 1.038 8.648 -7.806 1.00 0.00 N ATOM 195 CA GLY A 14 1.703 9.839 -7.258 1.00 0.00 C ATOM 196 C GLY A 14 3.073 9.483 -6.680 1.00 0.00 C ATOM 197 O GLY A 14 4.064 10.170 -6.934 1.00 0.00 O ATOM 0 H GLY A 14 0.228 8.341 -7.267 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.818 10.589 -8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.080 10.283 -6.481 1.00 0.00 H new ATOM 201 N GLY A 15 3.109 8.393 -5.893 1.00 0.00 N ATOM 202 CA GLY A 15 4.340 7.894 -5.235 1.00 0.00 C ATOM 203 C GLY A 15 4.299 8.181 -3.734 1.00 0.00 C ATOM 204 O GLY A 15 4.322 7.257 -2.917 1.00 0.00 O ATOM 0 H GLY A 15 2.284 7.828 -5.692 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.440 6.822 -5.404 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.215 8.370 -5.678 1.00 0.00 H new ATOM 208 N LYS A 16 4.211 9.474 -3.381 1.00 0.00 N ATOM 209 CA LYS A 16 4.162 9.905 -1.973 1.00 0.00 C ATOM 210 C LYS A 16 2.863 9.395 -1.342 1.00 0.00 C ATOM 211 O LYS A 16 1.785 9.595 -1.896 1.00 0.00 O ATOM 212 CB LYS A 16 4.185 11.460 -1.905 1.00 0.00 C ATOM 213 CG LYS A 16 5.524 12.015 -2.468 1.00 0.00 C ATOM 214 CD LYS A 16 5.513 13.578 -2.538 1.00 0.00 C ATOM 215 CE LYS A 16 5.355 14.237 -1.138 1.00 0.00 C ATOM 216 NZ LYS A 16 5.715 15.680 -1.235 1.00 0.00 N ATOM 0 H LYS A 16 4.172 10.241 -4.052 1.00 0.00 H new ATOM 0 HA LYS A 16 5.021 9.504 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.349 11.866 -2.474 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.056 11.786 -0.873 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.350 11.684 -1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.699 11.606 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.439 13.924 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.697 13.904 -3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.330 14.128 -0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.997 13.737 -0.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.612 16.127 -0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.700 15.771 -1.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.085 16.150 -1.916 1.00 0.00 H new ATOM 230 N LEU A 17 2.987 8.732 -0.186 1.00 0.00 N ATOM 231 CA LEU A 17 1.844 8.161 0.535 1.00 0.00 C ATOM 232 C LEU A 17 2.225 8.073 2.009 1.00 0.00 C ATOM 233 O LEU A 17 3.292 7.578 2.340 1.00 0.00 O ATOM 234 CB LEU A 17 1.500 6.733 -0.052 1.00 0.00 C ATOM 235 CG LEU A 17 0.314 6.780 -1.081 1.00 0.00 C ATOM 236 CD1 LEU A 17 0.148 5.391 -1.760 1.00 0.00 C ATOM 237 CD2 LEU A 17 -1.037 7.252 -0.385 1.00 0.00 C ATOM 0 H LEU A 17 3.883 8.576 0.276 1.00 0.00 H new ATOM 0 HA LEU A 17 0.958 8.785 0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.384 6.320 -0.539 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.242 6.059 0.765 1.00 0.00 H new ATOM 0 HG LEU A 17 0.550 7.515 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.676 5.430 -2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.068 5.130 -2.283 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.064 4.638 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.838 7.274 -1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.298 6.556 0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.902 8.249 0.033 1.00 0.00 H new ATOM 249 N ASN A 18 1.306 8.520 2.866 1.00 0.00 N ATOM 250 CA ASN A 18 1.453 8.507 4.305 1.00 0.00 C ATOM 251 C ASN A 18 0.338 7.649 4.904 1.00 0.00 C ATOM 252 O ASN A 18 -0.778 7.673 4.404 1.00 0.00 O ATOM 253 CB ASN A 18 1.337 9.969 4.809 1.00 0.00 C ATOM 254 CG ASN A 18 1.535 10.012 6.305 1.00 0.00 C ATOM 255 OD1 ASN A 18 2.578 9.443 6.768 1.00 0.00 O flip ATOM 256 ND2 ASN A 18 0.719 10.550 7.053 1.00 0.00 N flip ATOM 0 H ASN A 18 0.415 8.911 2.559 1.00 0.00 H new ATOM 0 HA ASN A 18 2.416 8.091 4.601 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.082 10.593 4.316 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.359 10.376 4.551 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.110 11.000 6.664 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.871 10.546 8.062 1.00 0.00 H new ATOM 263 N PHE A 19 0.690 6.843 5.922 1.00 0.00 N ATOM 264 CA PHE A 19 -0.235 5.899 6.589 1.00 0.00 C ATOM 265 C PHE A 19 -1.689 6.411 6.596 1.00 0.00 C ATOM 266 O PHE A 19 -2.593 5.645 6.370 1.00 0.00 O ATOM 267 CB PHE A 19 0.253 5.638 8.042 1.00 0.00 C ATOM 268 CG PHE A 19 0.267 6.960 8.822 1.00 0.00 C ATOM 269 CD1 PHE A 19 1.416 7.781 8.815 1.00 0.00 C ATOM 270 CD2 PHE A 19 -0.880 7.384 9.528 1.00 0.00 C ATOM 271 CE1 PHE A 19 1.415 9.002 9.505 1.00 0.00 C ATOM 272 CE2 PHE A 19 -0.870 8.603 10.219 1.00 0.00 C ATOM 273 CZ PHE A 19 0.274 9.411 10.206 1.00 0.00 C ATOM 0 H PHE A 19 1.633 6.826 6.311 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.230 4.968 6.022 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -0.403 4.920 8.534 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.251 5.201 8.029 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.298 7.468 8.277 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.767 6.768 9.535 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.295 9.628 9.496 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.747 8.920 10.763 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.276 10.351 10.738 1.00 0.00 H new ATOM 283 N ASP A 20 -1.874 7.720 6.815 1.00 0.00 N ATOM 284 CA ASP A 20 -3.219 8.341 6.821 1.00 0.00 C ATOM 285 C ASP A 20 -3.806 8.439 5.403 1.00 0.00 C ATOM 286 O ASP A 20 -4.968 8.149 5.183 1.00 0.00 O ATOM 287 CB ASP A 20 -3.068 9.770 7.416 1.00 0.00 C ATOM 288 CG ASP A 20 -4.411 10.506 7.519 1.00 0.00 C ATOM 289 OD1 ASP A 20 -5.161 10.197 8.430 1.00 0.00 O ATOM 290 OD2 ASP A 20 -4.659 11.381 6.701 1.00 0.00 O ATOM 0 H ASP A 20 -1.113 8.375 6.991 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.898 7.727 7.413 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.617 9.703 8.406 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.386 10.349 6.794 1.00 0.00 H new ATOM 295 N GLU A 21 -2.981 8.890 4.461 1.00 0.00 N ATOM 296 CA GLU A 21 -3.435 9.099 3.062 1.00 0.00 C ATOM 297 C GLU A 21 -3.958 7.815 2.402 1.00 0.00 C ATOM 298 O GLU A 21 -5.036 7.801 1.801 1.00 0.00 O ATOM 299 CB GLU A 21 -2.254 9.685 2.233 1.00 0.00 C ATOM 300 CG GLU A 21 -1.882 11.125 2.702 1.00 0.00 C ATOM 301 CD GLU A 21 -2.975 12.141 2.310 1.00 0.00 C ATOM 302 OE1 GLU A 21 -3.262 12.245 1.127 1.00 0.00 O ATOM 303 OE2 GLU A 21 -3.500 12.805 3.194 1.00 0.00 O ATOM 0 H GLU A 21 -2.001 9.120 4.625 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.273 9.795 3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -1.384 9.035 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.524 9.704 1.177 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.745 11.134 3.783 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.931 11.420 2.258 1.00 0.00 H new ATOM 310 N LEU A 22 -3.196 6.749 2.549 1.00 0.00 N ATOM 311 CA LEU A 22 -3.582 5.440 2.008 1.00 0.00 C ATOM 312 C LEU A 22 -4.686 4.769 2.862 1.00 0.00 C ATOM 313 O LEU A 22 -5.635 4.229 2.325 1.00 0.00 O ATOM 314 CB LEU A 22 -2.327 4.537 1.906 1.00 0.00 C ATOM 315 CG LEU A 22 -1.563 4.421 3.311 1.00 0.00 C ATOM 316 CD1 LEU A 22 -1.977 3.139 4.089 1.00 0.00 C ATOM 317 CD2 LEU A 22 0.002 4.478 3.097 1.00 0.00 C ATOM 0 H LEU A 22 -2.301 6.754 3.039 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.002 5.585 1.013 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.621 3.543 1.568 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.648 4.941 1.155 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.858 5.275 3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.437 3.097 5.035 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.049 3.162 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.735 2.258 3.494 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.504 4.398 4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.312 3.652 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.271 5.423 2.625 1.00 0.00 H new ATOM 329 N ARG A 23 -4.515 4.762 4.197 1.00 0.00 N ATOM 330 CA ARG A 23 -5.480 4.075 5.095 1.00 0.00 C ATOM 331 C ARG A 23 -6.894 4.656 4.960 1.00 0.00 C ATOM 332 O ARG A 23 -7.870 3.918 4.804 1.00 0.00 O ATOM 333 CB ARG A 23 -4.979 4.187 6.566 1.00 0.00 C ATOM 334 CG ARG A 23 -5.962 3.518 7.624 1.00 0.00 C ATOM 335 CD ARG A 23 -6.515 4.556 8.617 1.00 0.00 C ATOM 336 NE ARG A 23 -7.454 3.900 9.535 1.00 0.00 N ATOM 337 CZ ARG A 23 -8.101 4.568 10.498 1.00 0.00 C ATOM 338 NH1 ARG A 23 -7.909 5.853 10.656 1.00 0.00 N ATOM 339 NH2 ARG A 23 -8.931 3.931 11.276 1.00 0.00 N ATOM 0 H ARG A 23 -3.736 5.213 4.677 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.537 3.026 4.805 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.999 3.717 6.644 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.849 5.239 6.818 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.789 3.038 7.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.433 2.737 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.698 5.010 9.178 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.017 5.360 8.078 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.620 2.898 9.436 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.263 6.351 10.043 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.405 6.356 11.392 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.084 2.931 11.149 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.428 4.433 12.012 1.00 0.00 H new ATOM 353 N GLN A 24 -6.991 5.968 5.051 1.00 0.00 N ATOM 354 CA GLN A 24 -8.277 6.682 4.985 1.00 0.00 C ATOM 355 C GLN A 24 -9.003 6.420 3.685 1.00 0.00 C ATOM 356 O GLN A 24 -10.228 6.288 3.662 1.00 0.00 O ATOM 357 CB GLN A 24 -7.983 8.196 5.125 1.00 0.00 C ATOM 358 CG GLN A 24 -7.362 8.488 6.533 1.00 0.00 C ATOM 359 CD GLN A 24 -8.444 8.756 7.591 1.00 0.00 C ATOM 360 OE1 GLN A 24 -9.553 8.233 7.491 1.00 0.00 O ATOM 361 NE2 GLN A 24 -8.185 9.568 8.584 1.00 0.00 N ATOM 0 H GLN A 24 -6.185 6.582 5.173 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.923 6.328 5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.297 8.516 4.341 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.902 8.768 4.997 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.752 7.640 6.844 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.698 9.350 6.466 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.264 9.999 8.663 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.904 9.769 9.279 1.00 0.00 H new ATOM 370 N ASP A 25 -8.240 6.275 2.618 1.00 0.00 N ATOM 371 CA ASP A 25 -8.773 5.936 1.307 1.00 0.00 C ATOM 372 C ASP A 25 -9.253 4.480 1.317 1.00 0.00 C ATOM 373 O ASP A 25 -10.353 4.169 0.862 1.00 0.00 O ATOM 374 CB ASP A 25 -7.639 6.138 0.261 1.00 0.00 C ATOM 375 CG ASP A 25 -7.282 7.628 0.101 1.00 0.00 C ATOM 376 OD1 ASP A 25 -7.409 8.361 1.071 1.00 0.00 O ATOM 377 OD2 ASP A 25 -6.880 8.006 -0.986 1.00 0.00 O ATOM 0 H ASP A 25 -7.227 6.389 2.634 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.621 6.572 1.052 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.754 5.581 0.569 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.952 5.732 -0.701 1.00 0.00 H new ATOM 382 N LEU A 26 -8.384 3.583 1.844 1.00 0.00 N ATOM 383 CA LEU A 26 -8.684 2.117 1.887 1.00 0.00 C ATOM 384 C LEU A 26 -9.922 1.812 2.720 1.00 0.00 C ATOM 385 O LEU A 26 -10.667 0.864 2.417 1.00 0.00 O ATOM 386 CB LEU A 26 -7.475 1.289 2.403 1.00 0.00 C ATOM 387 CG LEU A 26 -6.252 1.313 1.399 1.00 0.00 C ATOM 388 CD1 LEU A 26 -4.961 0.841 2.123 1.00 0.00 C ATOM 389 CD2 LEU A 26 -6.505 0.385 0.163 1.00 0.00 C ATOM 0 H LEU A 26 -7.480 3.837 2.242 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.885 1.819 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.156 1.681 3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.788 0.258 2.565 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.136 2.339 1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.124 0.861 1.425 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.750 1.506 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.102 -0.175 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.645 0.426 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.652 -0.640 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.394 0.722 -0.369 1.00 0.00 H new ATOM 401 N LYS A 27 -10.161 2.611 3.756 1.00 0.00 N ATOM 402 CA LYS A 27 -11.350 2.417 4.594 1.00 0.00 C ATOM 403 C LYS A 27 -12.624 2.438 3.700 1.00 0.00 C ATOM 404 O LYS A 27 -13.496 1.576 3.818 1.00 0.00 O ATOM 405 CB LYS A 27 -11.370 3.550 5.627 1.00 0.00 C ATOM 406 CG LYS A 27 -12.585 3.434 6.602 1.00 0.00 C ATOM 407 CD LYS A 27 -12.455 4.446 7.786 1.00 0.00 C ATOM 408 CE LYS A 27 -12.338 5.921 7.280 1.00 0.00 C ATOM 409 NZ LYS A 27 -13.386 6.191 6.253 1.00 0.00 N ATOM 0 H LYS A 27 -9.561 3.387 4.036 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.327 1.455 5.107 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.443 3.534 6.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.410 4.510 5.111 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.511 3.623 6.058 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.646 2.418 6.993 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -13.322 4.354 8.440 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.578 4.196 8.383 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.450 6.611 8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.349 6.092 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.642 7.199 6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.020 5.947 5.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.228 5.616 6.457 1.00 0.00 H new ATOM 423 N GLY A 28 -12.682 3.419 2.785 1.00 0.00 N ATOM 424 CA GLY A 28 -13.817 3.558 1.854 1.00 0.00 C ATOM 425 C GLY A 28 -13.975 2.321 0.954 1.00 0.00 C ATOM 426 O GLY A 28 -15.091 1.942 0.597 1.00 0.00 O ATOM 0 H GLY A 28 -11.958 4.128 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -14.735 3.714 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.671 4.442 1.234 1.00 0.00 H new ATOM 430 N LYS A 29 -12.843 1.714 0.575 1.00 0.00 N ATOM 431 CA LYS A 29 -12.822 0.522 -0.301 1.00 0.00 C ATOM 432 C LYS A 29 -13.360 -0.720 0.434 1.00 0.00 C ATOM 433 O LYS A 29 -13.467 -1.803 -0.143 1.00 0.00 O ATOM 434 CB LYS A 29 -11.363 0.269 -0.781 1.00 0.00 C ATOM 435 CG LYS A 29 -10.708 1.531 -1.428 1.00 0.00 C ATOM 436 CD LYS A 29 -11.415 1.919 -2.756 1.00 0.00 C ATOM 437 CE LYS A 29 -10.747 3.137 -3.419 1.00 0.00 C ATOM 438 NZ LYS A 29 -11.467 3.408 -4.693 1.00 0.00 N ATOM 0 H LYS A 29 -11.916 2.029 0.862 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.469 0.706 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.758 -0.054 0.066 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.360 -0.547 -1.504 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.758 2.367 -0.730 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.652 1.337 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.392 1.072 -3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.464 2.141 -2.559 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.794 4.005 -2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.692 2.938 -3.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.038 4.228 -5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.400 2.576 -5.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.467 3.609 -4.491 1.00 0.00 H new ATOM 452 N GLY A 30 -13.738 -0.519 1.687 1.00 0.00 N ATOM 453 CA GLY A 30 -14.317 -1.581 2.519 1.00 0.00 C ATOM 454 C GLY A 30 -13.276 -2.606 2.923 1.00 0.00 C ATOM 455 O GLY A 30 -13.629 -3.725 3.297 1.00 0.00 O ATOM 0 H GLY A 30 -13.655 0.380 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -14.762 -1.142 3.412 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -15.121 -2.074 1.972 1.00 0.00 H new ATOM 459 N HIS A 31 -11.978 -2.240 2.858 1.00 0.00 N ATOM 460 CA HIS A 31 -10.891 -3.166 3.229 1.00 0.00 C ATOM 461 C HIS A 31 -10.956 -3.468 4.722 1.00 0.00 C ATOM 462 O HIS A 31 -11.653 -2.787 5.477 1.00 0.00 O ATOM 463 CB HIS A 31 -9.517 -2.566 2.827 1.00 0.00 C ATOM 464 CG HIS A 31 -9.337 -2.653 1.338 1.00 0.00 C ATOM 465 ND1 HIS A 31 -10.409 -2.572 0.478 1.00 0.00 N ATOM 466 CD2 HIS A 31 -8.236 -2.890 0.554 1.00 0.00 C ATOM 467 CE1 HIS A 31 -9.950 -2.765 -0.759 1.00 0.00 C ATOM 468 NE2 HIS A 31 -8.625 -2.959 -0.778 1.00 0.00 N ATOM 0 H HIS A 31 -11.661 -1.319 2.555 1.00 0.00 H new ATOM 0 HA HIS A 31 -11.013 -4.105 2.689 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -9.456 -1.527 3.149 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -8.714 -3.104 3.331 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -7.225 -3.005 0.916 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -10.573 -2.765 -1.641 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -8.032 -3.122 -1.592 1.00 0.00 H new ATOM 476 N THR A 32 -10.279 -4.556 5.115 1.00 0.00 N ATOM 477 CA THR A 32 -10.302 -5.038 6.504 1.00 0.00 C ATOM 478 C THR A 32 -9.162 -4.425 7.275 1.00 0.00 C ATOM 479 O THR A 32 -8.206 -3.935 6.690 1.00 0.00 O ATOM 480 CB THR A 32 -10.216 -6.580 6.520 1.00 0.00 C ATOM 481 OG1 THR A 32 -8.960 -6.966 6.008 1.00 0.00 O ATOM 482 CG2 THR A 32 -11.336 -7.197 5.645 1.00 0.00 C ATOM 0 H THR A 32 -9.706 -5.121 4.488 1.00 0.00 H new ATOM 0 HA THR A 32 -11.236 -4.741 6.981 1.00 0.00 H new ATOM 0 HB THR A 32 -10.338 -6.936 7.543 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.891 -7.944 6.014 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.259 -8.284 5.669 1.00 0.00 H new ATOM 0 HG22 THR A 32 -12.309 -6.894 6.032 1.00 0.00 H new ATOM 0 HG23 THR A 32 -11.229 -6.848 4.618 1.00 0.00 H new ATOM 490 N ASP A 33 -9.257 -4.469 8.603 1.00 0.00 N ATOM 491 CA ASP A 33 -8.215 -3.910 9.466 1.00 0.00 C ATOM 492 C ASP A 33 -6.894 -4.636 9.216 1.00 0.00 C ATOM 493 O ASP A 33 -5.844 -3.996 9.141 1.00 0.00 O ATOM 494 CB ASP A 33 -8.644 -4.051 10.944 1.00 0.00 C ATOM 495 CG ASP A 33 -9.940 -3.265 11.200 1.00 0.00 C ATOM 496 OD1 ASP A 33 -10.054 -2.167 10.680 1.00 0.00 O ATOM 497 OD2 ASP A 33 -10.791 -3.772 11.914 1.00 0.00 O ATOM 0 H ASP A 33 -10.042 -4.884 9.105 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.076 -2.853 9.239 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -8.794 -5.103 11.187 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.852 -3.683 11.596 1.00 0.00 H new ATOM 502 N ALA A 34 -6.959 -5.979 9.077 1.00 0.00 N ATOM 503 CA ALA A 34 -5.747 -6.775 8.835 1.00 0.00 C ATOM 504 C ALA A 34 -5.067 -6.304 7.536 1.00 0.00 C ATOM 505 O ALA A 34 -3.847 -6.154 7.499 1.00 0.00 O ATOM 506 CB ALA A 34 -6.117 -8.271 8.733 1.00 0.00 C ATOM 0 H ALA A 34 -7.822 -6.521 9.128 1.00 0.00 H new ATOM 0 HA ALA A 34 -5.053 -6.640 9.665 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.216 -8.857 8.554 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -6.581 -8.595 9.664 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.815 -8.418 7.909 1.00 0.00 H new ATOM 512 N GLU A 35 -5.834 -6.129 6.440 1.00 0.00 N ATOM 513 CA GLU A 35 -5.236 -5.719 5.158 1.00 0.00 C ATOM 514 C GLU A 35 -4.706 -4.288 5.257 1.00 0.00 C ATOM 515 O GLU A 35 -3.592 -4.000 4.827 1.00 0.00 O ATOM 516 CB GLU A 35 -6.319 -5.811 4.043 1.00 0.00 C ATOM 517 CG GLU A 35 -6.731 -7.290 3.794 1.00 0.00 C ATOM 518 CD GLU A 35 -7.853 -7.376 2.746 1.00 0.00 C ATOM 519 OE1 GLU A 35 -8.757 -6.560 2.815 1.00 0.00 O ATOM 520 OE2 GLU A 35 -7.793 -8.254 1.899 1.00 0.00 O ATOM 0 H GLU A 35 -6.845 -6.262 6.417 1.00 0.00 H new ATOM 0 HA GLU A 35 -4.403 -6.379 4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -7.194 -5.229 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -5.935 -5.375 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -5.866 -7.861 3.455 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.065 -7.741 4.728 1.00 0.00 H new ATOM 527 N ILE A 36 -5.551 -3.393 5.792 1.00 0.00 N ATOM 528 CA ILE A 36 -5.187 -1.967 5.893 1.00 0.00 C ATOM 529 C ILE A 36 -3.892 -1.780 6.723 1.00 0.00 C ATOM 530 O ILE A 36 -2.961 -1.076 6.296 1.00 0.00 O ATOM 531 CB ILE A 36 -6.364 -1.182 6.577 1.00 0.00 C ATOM 532 CG1 ILE A 36 -7.618 -1.163 5.627 1.00 0.00 C ATOM 533 CG2 ILE A 36 -5.966 0.299 6.942 1.00 0.00 C ATOM 534 CD1 ILE A 36 -8.900 -0.755 6.372 1.00 0.00 C ATOM 0 H ILE A 36 -6.476 -3.623 6.156 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.009 -1.582 4.889 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.599 -1.702 7.506 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.440 -0.469 4.806 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -7.754 -2.151 5.186 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.813 0.798 7.412 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.122 0.289 7.632 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.687 0.835 6.035 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.740 -0.755 5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -9.094 -1.464 7.177 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.776 0.244 6.790 1.00 0.00 H new ATOM 546 N GLU A 37 -3.857 -2.392 7.931 1.00 0.00 N ATOM 547 CA GLU A 37 -2.724 -2.256 8.836 1.00 0.00 C ATOM 548 C GLU A 37 -1.453 -2.841 8.235 1.00 0.00 C ATOM 549 O GLU A 37 -0.381 -2.265 8.331 1.00 0.00 O ATOM 550 CB GLU A 37 -3.028 -2.908 10.216 1.00 0.00 C ATOM 551 CG GLU A 37 -2.961 -4.465 10.204 1.00 0.00 C ATOM 552 CD GLU A 37 -3.545 -5.060 11.499 1.00 0.00 C ATOM 553 OE1 GLU A 37 -4.623 -4.637 11.883 1.00 0.00 O ATOM 554 OE2 GLU A 37 -2.914 -5.933 12.078 1.00 0.00 O ATOM 0 H GLU A 37 -4.608 -2.982 8.288 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.559 -1.190 8.990 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -2.318 -2.529 10.951 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.021 -2.599 10.543 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.511 -4.848 9.345 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.926 -4.786 10.088 1.00 0.00 H new ATOM 561 N ALA A 38 -1.602 -4.015 7.628 1.00 0.00 N ATOM 562 CA ALA A 38 -0.484 -4.726 7.017 1.00 0.00 C ATOM 563 C ALA A 38 0.120 -3.936 5.846 1.00 0.00 C ATOM 564 O ALA A 38 1.342 -3.906 5.679 1.00 0.00 O ATOM 565 CB ALA A 38 -1.014 -6.089 6.514 1.00 0.00 C ATOM 0 H ALA A 38 -2.497 -4.498 7.546 1.00 0.00 H new ATOM 0 HA ALA A 38 0.307 -4.859 7.756 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.201 -6.647 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.411 -6.658 7.355 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -1.804 -5.924 5.782 1.00 0.00 H new ATOM 571 N ILE A 39 -0.754 -3.397 4.981 1.00 0.00 N ATOM 572 CA ILE A 39 -0.279 -2.716 3.733 1.00 0.00 C ATOM 573 C ILE A 39 0.599 -1.500 4.043 1.00 0.00 C ATOM 574 O ILE A 39 1.669 -1.323 3.449 1.00 0.00 O ATOM 575 CB ILE A 39 -1.576 -2.232 2.876 1.00 0.00 C ATOM 576 CG1 ILE A 39 -1.883 -3.194 1.649 1.00 0.00 C ATOM 577 CG2 ILE A 39 -1.488 -0.748 2.341 1.00 0.00 C ATOM 578 CD1 ILE A 39 -2.374 -4.575 2.129 1.00 0.00 C ATOM 0 H ILE A 39 -1.767 -3.410 5.103 1.00 0.00 H new ATOM 0 HA ILE A 39 0.323 -3.426 3.166 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.391 -2.277 3.599 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.639 -2.740 1.008 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -0.984 -3.315 1.045 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.392 -0.509 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.390 -0.063 3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.621 -0.647 1.689 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.575 -5.210 1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -1.607 -5.039 2.749 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -3.287 -4.454 2.711 1.00 0.00 H new ATOM 590 N PHE A 40 0.135 -0.666 4.969 1.00 0.00 N ATOM 591 CA PHE A 40 0.877 0.539 5.355 1.00 0.00 C ATOM 592 C PHE A 40 2.150 0.164 6.074 1.00 0.00 C ATOM 593 O PHE A 40 3.200 0.750 5.878 1.00 0.00 O ATOM 594 CB PHE A 40 -0.018 1.526 6.170 1.00 0.00 C ATOM 595 CG PHE A 40 0.244 1.414 7.673 1.00 0.00 C ATOM 596 CD1 PHE A 40 1.256 2.167 8.272 1.00 0.00 C ATOM 597 CD2 PHE A 40 -0.500 0.529 8.437 1.00 0.00 C ATOM 598 CE1 PHE A 40 1.513 2.024 9.628 1.00 0.00 C ATOM 599 CE2 PHE A 40 -0.255 0.380 9.803 1.00 0.00 C ATOM 600 CZ PHE A 40 0.761 1.130 10.405 1.00 0.00 C ATOM 0 H PHE A 40 -0.746 -0.798 5.466 1.00 0.00 H new ATOM 0 HA PHE A 40 1.166 1.077 4.452 1.00 0.00 H new ATOM 0 HB2 PHE A 40 0.174 2.548 5.842 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -1.068 1.318 5.967 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.837 2.859 7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.280 -0.053 7.969 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.298 2.605 10.089 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.845 -0.308 10.390 1.00 0.00 H new ATOM 0 HZ PHE A 40 0.965 1.022 11.460 1.00 0.00 H new ATOM 610 N THR A 41 1.991 -0.813 6.974 1.00 0.00 N ATOM 611 CA THR A 41 3.069 -1.275 7.822 1.00 0.00 C ATOM 612 C THR A 41 4.221 -1.817 7.001 1.00 0.00 C ATOM 613 O THR A 41 5.386 -1.525 7.296 1.00 0.00 O ATOM 614 CB THR A 41 2.496 -2.349 8.777 1.00 0.00 C ATOM 615 OG1 THR A 41 1.611 -1.720 9.690 1.00 0.00 O ATOM 616 CG2 THR A 41 3.586 -3.076 9.585 1.00 0.00 C ATOM 0 H THR A 41 1.107 -1.299 7.126 1.00 0.00 H new ATOM 0 HA THR A 41 3.471 -0.444 8.401 1.00 0.00 H new ATOM 0 HB THR A 41 1.988 -3.092 8.162 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.867 -1.314 9.198 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.123 -3.817 10.236 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.275 -3.573 8.902 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.134 -2.353 10.190 1.00 0.00 H new ATOM 624 N LYS A 42 3.903 -2.640 5.995 1.00 0.00 N ATOM 625 CA LYS A 42 4.945 -3.230 5.190 1.00 0.00 C ATOM 626 C LYS A 42 5.666 -2.154 4.358 1.00 0.00 C ATOM 627 O LYS A 42 6.898 -2.110 4.335 1.00 0.00 O ATOM 628 CB LYS A 42 4.272 -4.273 4.263 1.00 0.00 C ATOM 629 CG LYS A 42 5.338 -5.081 3.488 1.00 0.00 C ATOM 630 CD LYS A 42 4.676 -6.147 2.582 1.00 0.00 C ATOM 631 CE LYS A 42 5.769 -6.957 1.838 1.00 0.00 C ATOM 632 NZ LYS A 42 5.127 -7.972 0.967 1.00 0.00 N ATOM 0 H LYS A 42 2.952 -2.900 5.733 1.00 0.00 H new ATOM 0 HA LYS A 42 5.695 -3.704 5.823 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.655 -4.949 4.855 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.609 -3.769 3.561 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.941 -4.406 2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.014 -5.566 4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.060 -6.816 3.183 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.014 -5.665 1.862 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.388 -6.288 1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.428 -7.444 2.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.860 -8.515 0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.554 -8.616 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.516 -7.497 0.273 1.00 0.00 H new ATOM 646 N TYR A 43 4.891 -1.313 3.649 1.00 0.00 N ATOM 647 CA TYR A 43 5.486 -0.280 2.786 1.00 0.00 C ATOM 648 C TYR A 43 6.070 0.863 3.622 1.00 0.00 C ATOM 649 O TYR A 43 7.075 1.451 3.240 1.00 0.00 O ATOM 650 CB TYR A 43 4.385 0.232 1.794 1.00 0.00 C ATOM 651 CG TYR A 43 3.636 -0.934 1.077 1.00 0.00 C ATOM 652 CD1 TYR A 43 4.291 -2.148 0.717 1.00 0.00 C ATOM 653 CD2 TYR A 43 2.259 -0.799 0.757 1.00 0.00 C ATOM 654 CE1 TYR A 43 3.581 -3.172 0.083 1.00 0.00 C ATOM 655 CE2 TYR A 43 1.577 -1.839 0.111 1.00 0.00 C ATOM 656 CZ TYR A 43 2.238 -3.017 -0.217 1.00 0.00 C ATOM 657 OH TYR A 43 1.556 -4.041 -0.825 1.00 0.00 O ATOM 0 H TYR A 43 3.871 -1.328 3.656 1.00 0.00 H new ATOM 0 HA TYR A 43 6.313 -0.703 2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 43 3.664 0.841 2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 43 4.846 0.877 1.046 1.00 0.00 H new ATOM 0 HD1 TYR A 43 5.341 -2.277 0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 43 1.735 0.110 1.013 1.00 0.00 H new ATOM 0 HE1 TYR A 43 4.084 -4.092 -0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.531 -1.724 -0.134 1.00 0.00 H new ATOM 0 HH TYR A 43 0.592 -3.880 -0.752 1.00 0.00 H new ATOM 667 N ASP A 44 5.474 1.152 4.784 1.00 0.00 N ATOM 668 CA ASP A 44 5.955 2.224 5.694 1.00 0.00 C ATOM 669 C ASP A 44 6.570 1.538 6.934 1.00 0.00 C ATOM 670 O ASP A 44 5.849 0.983 7.769 1.00 0.00 O ATOM 671 CB ASP A 44 4.739 3.143 6.059 1.00 0.00 C ATOM 672 CG ASP A 44 5.185 4.583 6.364 1.00 0.00 C ATOM 673 OD1 ASP A 44 6.235 4.741 6.959 1.00 0.00 O ATOM 674 OD2 ASP A 44 4.453 5.498 6.013 1.00 0.00 O ATOM 0 H ASP A 44 4.650 0.659 5.128 1.00 0.00 H new ATOM 0 HA ASP A 44 6.717 2.853 5.234 1.00 0.00 H new ATOM 0 HB2 ASP A 44 4.027 3.150 5.233 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.219 2.732 6.925 1.00 0.00 H new ATOM 679 N GLN A 45 7.909 1.517 6.983 1.00 0.00 N ATOM 680 CA GLN A 45 8.640 0.823 8.049 1.00 0.00 C ATOM 681 C GLN A 45 8.288 1.375 9.453 1.00 0.00 C ATOM 682 O GLN A 45 7.985 0.584 10.348 1.00 0.00 O ATOM 683 CB GLN A 45 10.170 0.990 7.778 1.00 0.00 C ATOM 684 CG GLN A 45 10.641 0.160 6.541 1.00 0.00 C ATOM 685 CD GLN A 45 9.909 0.577 5.263 1.00 0.00 C ATOM 686 OE1 GLN A 45 8.757 0.029 4.981 1.00 0.00 O flip ATOM 687 NE2 GLN A 45 10.401 1.412 4.503 1.00 0.00 N flip ATOM 0 H GLN A 45 8.508 1.974 6.295 1.00 0.00 H new ATOM 0 HA GLN A 45 8.355 -0.229 8.042 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.396 2.044 7.615 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.730 0.677 8.659 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.714 0.290 6.404 1.00 0.00 H new ATOM 0 HG3 GLN A 45 10.470 -0.900 6.728 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.301 1.838 4.727 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.909 1.678 3.650 1.00 0.00 H new ATOM 696 N ASP A 46 8.338 2.715 9.666 1.00 0.00 N ATOM 697 CA ASP A 46 8.036 3.336 10.985 1.00 0.00 C ATOM 698 C ASP A 46 6.656 4.007 10.995 1.00 0.00 C ATOM 699 O ASP A 46 6.262 4.598 11.999 1.00 0.00 O ATOM 700 CB ASP A 46 9.135 4.392 11.273 1.00 0.00 C ATOM 701 CG ASP A 46 9.030 4.948 12.702 1.00 0.00 C ATOM 702 OD1 ASP A 46 8.986 4.147 13.620 1.00 0.00 O ATOM 703 OD2 ASP A 46 9.004 6.162 12.856 1.00 0.00 O ATOM 0 H ASP A 46 8.585 3.388 8.941 1.00 0.00 H new ATOM 0 HA ASP A 46 8.023 2.561 11.752 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.118 3.943 11.129 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.050 5.210 10.557 1.00 0.00 H new ATOM 708 N GLY A 47 5.942 3.954 9.867 1.00 0.00 N ATOM 709 CA GLY A 47 4.625 4.596 9.737 1.00 0.00 C ATOM 710 C GLY A 47 4.700 6.107 9.925 1.00 0.00 C ATOM 711 O GLY A 47 3.687 6.747 10.198 1.00 0.00 O ATOM 0 H GLY A 47 6.254 3.471 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 47 4.210 4.374 8.754 1.00 0.00 H new ATOM 0 HA3 GLY A 47 3.942 4.173 10.474 1.00 0.00 H new ATOM 715 N ASP A 48 5.911 6.666 9.752 1.00 0.00 N ATOM 716 CA ASP A 48 6.172 8.127 9.860 1.00 0.00 C ATOM 717 C ASP A 48 6.741 8.703 8.555 1.00 0.00 C ATOM 718 O ASP A 48 6.849 9.923 8.418 1.00 0.00 O ATOM 719 CB ASP A 48 7.165 8.375 11.018 1.00 0.00 C ATOM 720 CG ASP A 48 7.346 9.880 11.287 1.00 0.00 C ATOM 721 OD1 ASP A 48 6.387 10.498 11.719 1.00 0.00 O ATOM 722 OD2 ASP A 48 8.433 10.387 11.053 1.00 0.00 O ATOM 0 H ASP A 48 6.745 6.121 9.532 1.00 0.00 H new ATOM 0 HA ASP A 48 5.226 8.631 10.056 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.804 7.883 11.921 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.129 7.928 10.775 1.00 0.00 H new ATOM 727 N GLN A 49 7.169 7.817 7.635 1.00 0.00 N ATOM 728 CA GLN A 49 7.825 8.228 6.361 1.00 0.00 C ATOM 729 C GLN A 49 6.930 7.980 5.139 1.00 0.00 C ATOM 730 O GLN A 49 6.278 6.941 5.024 1.00 0.00 O ATOM 731 CB GLN A 49 9.162 7.424 6.201 1.00 0.00 C ATOM 732 CG GLN A 49 10.123 7.605 7.465 1.00 0.00 C ATOM 733 CD GLN A 49 10.737 6.261 7.892 1.00 0.00 C ATOM 734 OE1 GLN A 49 11.961 6.125 7.994 1.00 0.00 O ATOM 735 NE2 GLN A 49 9.930 5.265 8.144 1.00 0.00 N ATOM 0 H GLN A 49 7.075 6.807 7.743 1.00 0.00 H new ATOM 0 HA GLN A 49 8.018 9.300 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 49 8.935 6.366 6.066 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.680 7.756 5.301 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.918 8.311 7.223 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.560 8.031 8.295 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.922 5.391 8.056 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.308 4.362 8.429 1.00 0.00 H new ATOM 744 N GLU A 50 6.971 8.934 4.200 1.00 0.00 N ATOM 745 CA GLU A 50 6.252 8.888 2.943 1.00 0.00 C ATOM 746 C GLU A 50 6.979 7.923 2.019 1.00 0.00 C ATOM 747 O GLU A 50 8.193 7.757 2.146 1.00 0.00 O ATOM 748 CB GLU A 50 6.152 10.304 2.317 1.00 0.00 C ATOM 749 CG GLU A 50 7.563 10.923 2.099 1.00 0.00 C ATOM 750 CD GLU A 50 7.445 12.316 1.478 1.00 0.00 C ATOM 751 OE1 GLU A 50 6.605 13.071 1.940 1.00 0.00 O ATOM 752 OE2 GLU A 50 8.185 12.604 0.551 1.00 0.00 O ATOM 0 H GLU A 50 7.527 9.782 4.308 1.00 0.00 H new ATOM 0 HA GLU A 50 5.232 8.540 3.104 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.626 10.247 1.364 1.00 0.00 H new ATOM 0 HB3 GLU A 50 5.564 10.952 2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 50 8.090 10.986 3.051 1.00 0.00 H new ATOM 0 HG3 GLU A 50 8.154 10.277 1.449 1.00 0.00 H new ATOM 759 N LEU A 51 6.233 7.249 1.142 1.00 0.00 N ATOM 760 CA LEU A 51 6.828 6.238 0.250 1.00 0.00 C ATOM 761 C LEU A 51 7.279 6.894 -1.071 1.00 0.00 C ATOM 762 O LEU A 51 6.499 7.499 -1.792 1.00 0.00 O ATOM 763 CB LEU A 51 5.723 5.155 -0.049 1.00 0.00 C ATOM 764 CG LEU A 51 5.705 4.013 1.029 1.00 0.00 C ATOM 765 CD1 LEU A 51 7.042 3.165 0.980 1.00 0.00 C ATOM 766 CD2 LEU A 51 5.453 4.615 2.453 1.00 0.00 C ATOM 0 H LEU A 51 5.228 7.378 1.027 1.00 0.00 H new ATOM 0 HA LEU A 51 7.699 5.784 0.723 1.00 0.00 H new ATOM 0 HB2 LEU A 51 4.745 5.636 -0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 51 5.899 4.721 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 51 4.884 3.332 0.802 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.004 2.381 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 51 7.150 2.713 -0.006 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.894 3.817 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.443 3.813 3.191 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.247 5.321 2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 51 4.493 5.131 2.465 1.00 0.00 H new ATOM 778 N THR A 52 8.605 6.813 -1.311 1.00 0.00 N ATOM 779 CA THR A 52 9.245 7.421 -2.447 1.00 0.00 C ATOM 780 C THR A 52 9.038 6.544 -3.630 1.00 0.00 C ATOM 781 O THR A 52 8.373 5.524 -3.549 1.00 0.00 O ATOM 782 CB THR A 52 10.751 7.646 -2.140 1.00 0.00 C ATOM 783 OG1 THR A 52 11.395 8.172 -3.289 1.00 0.00 O ATOM 784 CG2 THR A 52 11.452 6.328 -1.725 1.00 0.00 C ATOM 0 H THR A 52 9.250 6.312 -0.700 1.00 0.00 H new ATOM 0 HA THR A 52 8.811 8.397 -2.663 1.00 0.00 H new ATOM 0 HB THR A 52 10.822 8.348 -1.309 1.00 0.00 H new ATOM 0 HG1 THR A 52 10.990 9.033 -3.526 1.00 0.00 H new ATOM 0 HG21 THR A 52 12.504 6.525 -1.518 1.00 0.00 H new ATOM 0 HG22 THR A 52 10.975 5.928 -0.830 1.00 0.00 H new ATOM 0 HG23 THR A 52 11.371 5.602 -2.534 1.00 0.00 H new ATOM 792 N GLU A 53 9.607 6.976 -4.726 1.00 0.00 N ATOM 793 CA GLU A 53 9.481 6.284 -5.990 1.00 0.00 C ATOM 794 C GLU A 53 10.067 4.874 -5.914 1.00 0.00 C ATOM 795 O GLU A 53 9.377 3.899 -6.173 1.00 0.00 O ATOM 796 CB GLU A 53 10.192 7.109 -7.087 1.00 0.00 C ATOM 797 CG GLU A 53 9.502 8.491 -7.268 1.00 0.00 C ATOM 798 CD GLU A 53 10.190 9.286 -8.385 1.00 0.00 C ATOM 799 OE1 GLU A 53 11.408 9.265 -8.431 1.00 0.00 O ATOM 800 OE2 GLU A 53 9.489 9.895 -9.180 1.00 0.00 O ATOM 0 H GLU A 53 10.175 7.822 -4.770 1.00 0.00 H new ATOM 0 HA GLU A 53 8.423 6.182 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 53 11.239 7.252 -6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 53 10.175 6.562 -8.030 1.00 0.00 H new ATOM 0 HG2 GLU A 53 8.448 8.350 -7.508 1.00 0.00 H new ATOM 0 HG3 GLU A 53 9.544 9.051 -6.334 1.00 0.00 H new ATOM 807 N HIS A 54 11.373 4.787 -5.655 1.00 0.00 N ATOM 808 CA HIS A 54 12.040 3.473 -5.674 1.00 0.00 C ATOM 809 C HIS A 54 11.339 2.491 -4.719 1.00 0.00 C ATOM 810 O HIS A 54 10.998 1.386 -5.129 1.00 0.00 O ATOM 811 CB HIS A 54 13.538 3.631 -5.301 1.00 0.00 C ATOM 812 CG HIS A 54 14.261 2.302 -5.427 1.00 0.00 C ATOM 813 ND1 HIS A 54 14.391 1.646 -6.642 1.00 0.00 N ATOM 814 CD2 HIS A 54 14.867 1.490 -4.499 1.00 0.00 C ATOM 815 CE1 HIS A 54 15.047 0.494 -6.416 1.00 0.00 C ATOM 816 NE2 HIS A 54 15.362 0.349 -5.126 1.00 0.00 N ATOM 0 H HIS A 54 11.978 5.579 -5.436 1.00 0.00 H new ATOM 0 HA HIS A 54 11.974 3.063 -6.682 1.00 0.00 H new ATOM 0 HB2 HIS A 54 14.005 4.369 -5.953 1.00 0.00 H new ATOM 0 HB3 HIS A 54 13.627 4.005 -4.281 1.00 0.00 H new ATOM 0 HD1 HIS A 54 14.050 1.978 -7.544 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.947 1.704 -3.443 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.290 -0.226 -7.184 1.00 0.00 H new ATOM 824 N GLU A 55 11.100 2.888 -3.462 1.00 0.00 N ATOM 825 CA GLU A 55 10.432 2.003 -2.494 1.00 0.00 C ATOM 826 C GLU A 55 9.012 1.645 -2.977 1.00 0.00 C ATOM 827 O GLU A 55 8.613 0.475 -2.943 1.00 0.00 O ATOM 828 CB GLU A 55 10.401 2.732 -1.121 1.00 0.00 C ATOM 829 CG GLU A 55 9.917 1.795 0.031 1.00 0.00 C ATOM 830 CD GLU A 55 10.926 0.668 0.305 1.00 0.00 C ATOM 831 OE1 GLU A 55 12.109 0.890 0.103 1.00 0.00 O ATOM 832 OE2 GLU A 55 10.495 -0.401 0.712 1.00 0.00 O ATOM 0 H GLU A 55 11.355 3.804 -3.093 1.00 0.00 H new ATOM 0 HA GLU A 55 10.977 1.064 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.397 3.107 -0.888 1.00 0.00 H new ATOM 0 HB3 GLU A 55 9.741 3.597 -1.185 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.769 2.380 0.939 1.00 0.00 H new ATOM 0 HG3 GLU A 55 8.951 1.364 -0.232 1.00 0.00 H new ATOM 839 N HIS A 56 8.265 2.660 -3.451 1.00 0.00 N ATOM 840 CA HIS A 56 6.901 2.451 -3.966 1.00 0.00 C ATOM 841 C HIS A 56 6.924 1.543 -5.216 1.00 0.00 C ATOM 842 O HIS A 56 6.131 0.615 -5.310 1.00 0.00 O ATOM 843 CB HIS A 56 6.233 3.815 -4.293 1.00 0.00 C ATOM 844 CG HIS A 56 4.835 3.611 -4.820 1.00 0.00 C ATOM 845 ND1 HIS A 56 4.579 3.478 -6.174 1.00 0.00 N ATOM 846 CD2 HIS A 56 3.628 3.455 -4.189 1.00 0.00 C ATOM 847 CE1 HIS A 56 3.265 3.244 -6.317 1.00 0.00 C ATOM 848 NE2 HIS A 56 2.637 3.219 -5.138 1.00 0.00 N ATOM 0 H HIS A 56 8.583 3.629 -3.487 1.00 0.00 H new ATOM 0 HA HIS A 56 6.313 1.953 -3.195 1.00 0.00 H new ATOM 0 HB2 HIS A 56 6.202 4.435 -3.397 1.00 0.00 H new ATOM 0 HB3 HIS A 56 6.831 4.351 -5.031 1.00 0.00 H new ATOM 0 HD1 HIS A 56 5.264 3.546 -6.926 1.00 0.00 H new ATOM 0 HD2 HIS A 56 3.470 3.507 -3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.776 3.094 -7.268 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.644 3.061 -4.969 1.00 0.00 H new ATOM 856 N GLN A 57 7.813 1.814 -6.191 1.00 0.00 N ATOM 857 CA GLN A 57 7.875 0.982 -7.409 1.00 0.00 C ATOM 858 C GLN A 57 8.313 -0.477 -7.073 1.00 0.00 C ATOM 859 O GLN A 57 7.852 -1.419 -7.726 1.00 0.00 O ATOM 860 CB GLN A 57 8.855 1.642 -8.447 1.00 0.00 C ATOM 861 CG GLN A 57 8.173 2.770 -9.311 1.00 0.00 C ATOM 862 CD GLN A 57 7.918 4.079 -8.541 1.00 0.00 C ATOM 863 OE1 GLN A 57 7.199 4.081 -7.459 1.00 0.00 O flip ATOM 864 NE2 GLN A 57 8.362 5.144 -8.975 1.00 0.00 N flip ATOM 0 H GLN A 57 8.483 2.583 -6.163 1.00 0.00 H new ATOM 0 HA GLN A 57 6.879 0.927 -7.849 1.00 0.00 H new ATOM 0 HB2 GLN A 57 9.707 2.065 -7.915 1.00 0.00 H new ATOM 0 HB3 GLN A 57 9.245 0.870 -9.111 1.00 0.00 H new ATOM 0 HG2 GLN A 57 8.804 2.985 -10.173 1.00 0.00 H new ATOM 0 HG3 GLN A 57 7.224 2.396 -9.695 1.00 0.00 H new ATOM 0 HE21 GLN A 57 8.928 5.153 -9.824 1.00 0.00 H new ATOM 0 HE22 GLN A 57 8.164 6.017 -8.485 1.00 0.00 H new ATOM 873 N GLN A 58 9.207 -0.665 -6.078 1.00 0.00 N ATOM 874 CA GLN A 58 9.688 -2.027 -5.713 1.00 0.00 C ATOM 875 C GLN A 58 8.531 -2.911 -5.197 1.00 0.00 C ATOM 876 O GLN A 58 8.301 -4.012 -5.721 1.00 0.00 O ATOM 877 CB GLN A 58 10.799 -1.889 -4.615 1.00 0.00 C ATOM 878 CG GLN A 58 12.172 -1.486 -5.237 1.00 0.00 C ATOM 879 CD GLN A 58 13.195 -1.207 -4.128 1.00 0.00 C ATOM 880 OE1 GLN A 58 13.011 -0.280 -3.339 1.00 0.00 O ATOM 881 NE2 GLN A 58 14.259 -1.954 -4.019 1.00 0.00 N ATOM 0 H GLN A 58 9.607 0.089 -5.519 1.00 0.00 H new ATOM 0 HA GLN A 58 10.097 -2.510 -6.600 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.497 -1.141 -3.882 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.904 -2.834 -4.081 1.00 0.00 H new ATOM 0 HG2 GLN A 58 12.535 -2.285 -5.884 1.00 0.00 H new ATOM 0 HG3 GLN A 58 12.051 -0.601 -5.861 1.00 0.00 H new ATOM 0 HE21 GLN A 58 14.412 -2.722 -4.672 1.00 0.00 H new ATOM 0 HE22 GLN A 58 14.938 -1.770 -3.280 1.00 0.00 H new ATOM 890 N MET A 59 7.798 -2.442 -4.163 1.00 0.00 N ATOM 891 CA MET A 59 6.689 -3.200 -3.601 1.00 0.00 C ATOM 892 C MET A 59 5.592 -3.399 -4.650 1.00 0.00 C ATOM 893 O MET A 59 4.911 -4.420 -4.651 1.00 0.00 O ATOM 894 CB MET A 59 6.175 -2.498 -2.307 1.00 0.00 C ATOM 895 CG MET A 59 5.292 -1.234 -2.588 1.00 0.00 C ATOM 896 SD MET A 59 3.575 -1.706 -3.000 1.00 0.00 S ATOM 897 CE MET A 59 3.032 -0.161 -3.781 1.00 0.00 C ATOM 0 H MET A 59 7.964 -1.543 -3.711 1.00 0.00 H new ATOM 0 HA MET A 59 7.026 -4.196 -3.315 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.596 -3.212 -1.721 1.00 0.00 H new ATOM 0 HB3 MET A 59 7.030 -2.205 -1.698 1.00 0.00 H new ATOM 0 HG2 MET A 59 5.293 -0.584 -1.713 1.00 0.00 H new ATOM 0 HG3 MET A 59 5.722 -0.662 -3.410 1.00 0.00 H new ATOM 0 HE1 MET A 59 2.016 0.070 -3.462 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.698 0.650 -3.486 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.055 -0.273 -4.865 1.00 0.00 H new ATOM 907 N ARG A 60 5.399 -2.388 -5.537 1.00 0.00 N ATOM 908 CA ARG A 60 4.361 -2.476 -6.548 1.00 0.00 C ATOM 909 C ARG A 60 4.602 -3.711 -7.420 1.00 0.00 C ATOM 910 O ARG A 60 3.681 -4.494 -7.655 1.00 0.00 O ATOM 911 CB ARG A 60 4.423 -1.203 -7.420 1.00 0.00 C ATOM 912 CG ARG A 60 3.250 -1.173 -8.427 1.00 0.00 C ATOM 913 CD ARG A 60 3.300 0.108 -9.274 1.00 0.00 C ATOM 914 NE ARG A 60 4.535 0.148 -10.070 1.00 0.00 N ATOM 915 CZ ARG A 60 4.837 1.176 -10.884 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.030 2.202 -11.003 1.00 0.00 N ATOM 917 NH2 ARG A 60 5.948 1.151 -11.569 1.00 0.00 N ATOM 0 H ARG A 60 5.946 -1.527 -5.558 1.00 0.00 H new ATOM 0 HA ARG A 60 3.381 -2.560 -6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 60 4.386 -0.318 -6.784 1.00 0.00 H new ATOM 0 HB3 ARG A 60 5.371 -1.170 -7.957 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.298 -2.047 -9.076 1.00 0.00 H new ATOM 0 HG3 ARG A 60 2.302 -1.225 -7.892 1.00 0.00 H new ATOM 0 HD2 ARG A 60 2.433 0.150 -9.934 1.00 0.00 H new ATOM 0 HD3 ARG A 60 3.249 0.983 -8.625 1.00 0.00 H new ATOM 0 HE ARG A 60 5.188 -0.633 -10.003 1.00 0.00 H new ATOM 0 HH11 ARG A 60 3.158 2.229 -10.474 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.274 2.973 -11.624 1.00 0.00 H new ATOM 0 HH21 ARG A 60 6.581 0.356 -11.485 1.00 0.00 H new ATOM 0 HH22 ARG A 60 6.183 1.927 -12.188 1.00 0.00 H new ATOM 931 N ASP A 61 5.844 -3.894 -7.891 1.00 0.00 N ATOM 932 CA ASP A 61 6.184 -5.047 -8.721 1.00 0.00 C ATOM 933 C ASP A 61 5.915 -6.332 -7.935 1.00 0.00 C ATOM 934 O ASP A 61 5.456 -7.329 -8.494 1.00 0.00 O ATOM 935 CB ASP A 61 7.683 -4.965 -9.125 1.00 0.00 C ATOM 936 CG ASP A 61 8.071 -6.117 -10.069 1.00 0.00 C ATOM 937 OD1 ASP A 61 7.400 -6.281 -11.075 1.00 0.00 O ATOM 938 OD2 ASP A 61 9.033 -6.813 -9.776 1.00 0.00 O ATOM 0 H ASP A 61 6.622 -3.260 -7.710 1.00 0.00 H new ATOM 0 HA ASP A 61 5.574 -5.049 -9.624 1.00 0.00 H new ATOM 0 HB2 ASP A 61 7.879 -4.010 -9.613 1.00 0.00 H new ATOM 0 HB3 ASP A 61 8.305 -4.999 -8.231 1.00 0.00 H new ATOM 943 N ASP A 62 6.178 -6.277 -6.612 1.00 0.00 N ATOM 944 CA ASP A 62 5.956 -7.437 -5.740 1.00 0.00 C ATOM 945 C ASP A 62 4.460 -7.683 -5.600 1.00 0.00 C ATOM 946 O ASP A 62 4.012 -8.825 -5.588 1.00 0.00 O ATOM 947 CB ASP A 62 6.607 -7.220 -4.344 1.00 0.00 C ATOM 948 CG ASP A 62 6.549 -8.509 -3.500 1.00 0.00 C ATOM 949 OD1 ASP A 62 7.228 -9.458 -3.863 1.00 0.00 O ATOM 950 OD2 ASP A 62 5.837 -8.526 -2.507 1.00 0.00 O ATOM 0 H ASP A 62 6.539 -5.451 -6.135 1.00 0.00 H new ATOM 0 HA ASP A 62 6.426 -8.311 -6.190 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.644 -6.908 -4.467 1.00 0.00 H new ATOM 0 HB3 ASP A 62 6.092 -6.415 -3.820 1.00 0.00 H new ATOM 955 N LEU A 63 3.684 -6.588 -5.496 1.00 0.00 N ATOM 956 CA LEU A 63 2.232 -6.687 -5.339 1.00 0.00 C ATOM 957 C LEU A 63 1.604 -7.440 -6.525 1.00 0.00 C ATOM 958 O LEU A 63 0.829 -8.372 -6.324 1.00 0.00 O ATOM 959 CB LEU A 63 1.617 -5.255 -5.241 1.00 0.00 C ATOM 960 CG LEU A 63 0.087 -5.298 -4.785 1.00 0.00 C ATOM 961 CD1 LEU A 63 -0.026 -5.216 -3.241 1.00 0.00 C ATOM 962 CD2 LEU A 63 -0.726 -4.138 -5.430 1.00 0.00 C ATOM 0 H LEU A 63 4.041 -5.633 -5.518 1.00 0.00 H new ATOM 0 HA LEU A 63 2.019 -7.242 -4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.192 -4.660 -4.531 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.694 -4.759 -6.208 1.00 0.00 H new ATOM 0 HG LEU A 63 -0.330 -6.246 -5.125 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.076 -5.247 -2.951 1.00 0.00 H new ATOM 0 HD12 LEU A 63 0.499 -6.059 -2.792 1.00 0.00 H new ATOM 0 HD13 LEU A 63 0.419 -4.284 -2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -1.764 -4.194 -5.101 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.300 -3.182 -5.126 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.685 -4.225 -6.516 1.00 0.00 H new ATOM 974 N GLU A 64 1.946 -7.028 -7.761 1.00 0.00 N ATOM 975 CA GLU A 64 1.402 -7.673 -8.952 1.00 0.00 C ATOM 976 C GLU A 64 1.755 -9.181 -8.965 1.00 0.00 C ATOM 977 O GLU A 64 0.894 -10.024 -9.218 1.00 0.00 O ATOM 978 CB GLU A 64 1.976 -6.941 -10.190 1.00 0.00 C ATOM 979 CG GLU A 64 1.317 -7.428 -11.508 1.00 0.00 C ATOM 980 CD GLU A 64 -0.183 -7.086 -11.557 1.00 0.00 C ATOM 981 OE1 GLU A 64 -0.563 -6.076 -10.984 1.00 0.00 O ATOM 982 OE2 GLU A 64 -0.923 -7.829 -12.184 1.00 0.00 O ATOM 0 H GLU A 64 2.590 -6.260 -7.951 1.00 0.00 H new ATOM 0 HA GLU A 64 0.314 -7.607 -8.961 1.00 0.00 H new ATOM 0 HB2 GLU A 64 1.820 -5.868 -10.081 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.053 -7.103 -10.241 1.00 0.00 H new ATOM 0 HG2 GLU A 64 1.822 -6.970 -12.358 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.447 -8.506 -11.603 1.00 0.00 H new ATOM 989 N LYS A 65 3.023 -9.495 -8.660 1.00 0.00 N ATOM 990 CA LYS A 65 3.507 -10.889 -8.614 1.00 0.00 C ATOM 991 C LYS A 65 2.801 -11.705 -7.509 1.00 0.00 C ATOM 992 O LYS A 65 2.376 -12.846 -7.741 1.00 0.00 O ATOM 993 CB LYS A 65 5.046 -10.861 -8.359 1.00 0.00 C ATOM 994 CG LYS A 65 5.813 -10.351 -9.617 1.00 0.00 C ATOM 995 CD LYS A 65 7.343 -10.292 -9.339 1.00 0.00 C ATOM 996 CE LYS A 65 8.097 -9.787 -10.591 1.00 0.00 C ATOM 997 NZ LYS A 65 7.813 -10.704 -11.729 1.00 0.00 N ATOM 0 H LYS A 65 3.737 -8.801 -8.440 1.00 0.00 H new ATOM 0 HA LYS A 65 3.281 -11.375 -9.563 1.00 0.00 H new ATOM 0 HB2 LYS A 65 5.265 -10.215 -7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 65 5.393 -11.861 -8.098 1.00 0.00 H new ATOM 0 HG2 LYS A 65 5.617 -11.011 -10.462 1.00 0.00 H new ATOM 0 HG3 LYS A 65 5.450 -9.361 -9.895 1.00 0.00 H new ATOM 0 HD2 LYS A 65 7.541 -9.631 -8.496 1.00 0.00 H new ATOM 0 HD3 LYS A 65 7.707 -11.281 -9.061 1.00 0.00 H new ATOM 0 HE2 LYS A 65 7.782 -8.773 -10.837 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.169 -9.750 -10.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 8.538 -10.580 -12.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 7.826 -11.688 -11.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 6.877 -10.486 -12.126 1.00 0.00 H new ATOM 1011 N GLU A 66 2.686 -11.119 -6.310 1.00 0.00 N ATOM 1012 CA GLU A 66 2.040 -11.789 -5.165 1.00 0.00 C ATOM 1013 C GLU A 66 0.548 -12.010 -5.462 1.00 0.00 C ATOM 1014 O GLU A 66 0.042 -13.125 -5.326 1.00 0.00 O ATOM 1015 CB GLU A 66 2.235 -10.910 -3.883 1.00 0.00 C ATOM 1016 CG GLU A 66 3.706 -10.979 -3.344 1.00 0.00 C ATOM 1017 CD GLU A 66 4.026 -12.371 -2.770 1.00 0.00 C ATOM 1018 OE1 GLU A 66 3.325 -12.785 -1.860 1.00 0.00 O ATOM 1019 OE2 GLU A 66 4.972 -12.992 -3.236 1.00 0.00 O ATOM 0 H GLU A 66 3.031 -10.182 -6.104 1.00 0.00 H new ATOM 0 HA GLU A 66 2.497 -12.764 -4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 66 1.980 -9.875 -4.110 1.00 0.00 H new ATOM 0 HB3 GLU A 66 1.548 -11.244 -3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 66 4.402 -10.747 -4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 66 3.849 -10.223 -2.572 1.00 0.00 H new ATOM 1026 N ARG A 67 -0.151 -10.948 -5.884 1.00 0.00 N ATOM 1027 CA ARG A 67 -1.590 -11.042 -6.205 1.00 0.00 C ATOM 1028 C ARG A 67 -1.855 -12.196 -7.194 1.00 0.00 C ATOM 1029 O ARG A 67 -2.794 -12.966 -7.011 1.00 0.00 O ATOM 1030 CB ARG A 67 -2.085 -9.690 -6.804 1.00 0.00 C ATOM 1031 CG ARG A 67 -2.252 -8.602 -5.696 1.00 0.00 C ATOM 1032 CD ARG A 67 -2.664 -7.255 -6.336 1.00 0.00 C ATOM 1033 NE ARG A 67 -3.916 -7.437 -7.088 1.00 0.00 N ATOM 1034 CZ ARG A 67 -5.109 -7.608 -6.495 1.00 0.00 C ATOM 1035 NH1 ARG A 67 -5.221 -7.598 -5.192 1.00 0.00 N ATOM 1036 NH2 ARG A 67 -6.174 -7.775 -7.230 1.00 0.00 N ATOM 0 H ARG A 67 0.249 -10.018 -6.012 1.00 0.00 H new ATOM 0 HA ARG A 67 -2.141 -11.249 -5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -1.375 -9.341 -7.554 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.037 -9.843 -7.312 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.006 -8.918 -4.975 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.318 -8.483 -5.148 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.797 -6.498 -5.563 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.876 -6.898 -7.000 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.876 -7.433 -8.107 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.395 -7.459 -4.610 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.134 -7.729 -4.758 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -6.097 -7.775 -8.247 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -7.084 -7.906 -6.788 1.00 0.00 H new ATOM 1050 N GLU A 68 -0.997 -12.327 -8.217 1.00 0.00 N ATOM 1051 CA GLU A 68 -1.138 -13.410 -9.216 1.00 0.00 C ATOM 1052 C GLU A 68 -1.114 -14.787 -8.513 1.00 0.00 C ATOM 1053 O GLU A 68 -2.104 -15.527 -8.537 1.00 0.00 O ATOM 1054 CB GLU A 68 0.002 -13.301 -10.264 1.00 0.00 C ATOM 1055 CG GLU A 68 -0.214 -14.299 -11.442 1.00 0.00 C ATOM 1056 CD GLU A 68 0.913 -14.179 -12.477 1.00 0.00 C ATOM 1057 OE1 GLU A 68 2.063 -14.198 -12.072 1.00 0.00 O ATOM 1058 OE2 GLU A 68 0.609 -14.084 -13.659 1.00 0.00 O ATOM 0 H GLU A 68 -0.204 -11.706 -8.378 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.094 -13.310 -9.730 1.00 0.00 H new ATOM 0 HB2 GLU A 68 0.047 -12.283 -10.651 1.00 0.00 H new ATOM 0 HB3 GLU A 68 0.960 -13.503 -9.785 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -0.253 -15.318 -11.058 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -1.174 -14.102 -11.919 1.00 0.00 H new