USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 74:sc= 1.05 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.644 K(o=0.4,f=-0.59) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.0623 K(o=-0.062,f=-2.3!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 0.944 F(o=0.54,f=2.1) USER MOD Set 3.2: A 35 THR OG1 : rot -149:sc= 1.11 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl -108:sc= 0 (180deg=-0.232) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.1 F(o=-2.3,f=-1.1) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 146:sc= 1.1 (180deg=0.484) USER MOD Single : A 31 MET CE :methyl 159:sc= -0.229 (180deg=-1.02) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 45 THR OG1 : rot 72:sc= 1.25 USER MOD Single : A 47 ASN : amide:sc= -0.217 X(o=-0.22,f=-0.27) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 38:sc= -0.281 USER MOD Single : A 63 LYS NZ :NH3+ 157:sc= 1.1 (180deg=0.529) USER MOD Single : A 66 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0114) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.42 X(o=-0.42,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.165 3.627 -15.894 1.00 0.42 N ATOM 66 CA GLN A 5 2.017 3.393 -14.468 1.00 0.31 C ATOM 67 C GLN A 5 0.542 3.423 -14.088 1.00 0.27 C ATOM 68 O GLN A 5 -0.272 3.974 -14.830 1.00 0.39 O ATOM 69 CB GLN A 5 2.849 4.416 -13.688 1.00 0.36 C ATOM 70 CG GLN A 5 2.297 5.852 -13.738 1.00 0.26 C ATOM 71 CD GLN A 5 3.081 6.786 -12.822 1.00 0.33 C ATOM 72 OE1 GLN A 5 3.286 6.362 -11.580 1.00 0.72 O flip ATOM 73 NE2 GLN A 5 3.477 7.877 -13.218 1.00 0.53 N flip ATOM 0 HA GLN A 5 2.394 2.404 -14.208 1.00 0.31 H new ATOM 0 HB2 GLN A 5 2.910 4.099 -12.647 1.00 0.36 H new ATOM 0 HB3 GLN A 5 3.865 4.416 -14.082 1.00 0.36 H new ATOM 0 HG2 GLN A 5 2.341 6.224 -14.762 1.00 0.26 H new ATOM 0 HG3 GLN A 5 1.247 5.850 -13.444 1.00 0.26 H new ATOM 0 HE21 GLN A 5 3.299 8.166 -14.180 1.00 0.53 H new ATOM 0 HE22 GLN A 5 3.984 8.496 -12.585 1.00 0.53 H new ATOM 82 N LYS A 6 0.193 2.854 -12.933 1.00 0.22 N ATOM 83 CA LYS A 6 -1.198 2.707 -12.538 1.00 0.25 C ATOM 84 C LYS A 6 -1.363 2.836 -11.030 1.00 0.23 C ATOM 85 O LYS A 6 -0.428 2.619 -10.258 1.00 0.23 O ATOM 86 CB LYS A 6 -1.748 1.358 -13.041 1.00 0.36 C ATOM 87 CG LYS A 6 -2.645 1.519 -14.274 1.00 0.60 C ATOM 88 CD LYS A 6 -4.042 2.001 -13.853 1.00 1.29 C ATOM 89 CE LYS A 6 -4.927 2.308 -15.067 1.00 1.75 C ATOM 90 NZ LYS A 6 -6.274 2.754 -14.651 1.00 2.69 N ATOM 0 H LYS A 6 0.862 2.488 -12.256 1.00 0.22 H new ATOM 0 HA LYS A 6 -1.772 3.512 -12.996 1.00 0.25 H new ATOM 0 HB2 LYS A 6 -0.916 0.697 -13.283 1.00 0.36 H new ATOM 0 HB3 LYS A 6 -2.314 0.879 -12.243 1.00 0.36 H new ATOM 0 HG2 LYS A 6 -2.199 2.233 -14.967 1.00 0.60 H new ATOM 0 HG3 LYS A 6 -2.724 0.569 -14.802 1.00 0.60 H new ATOM 0 HD2 LYS A 6 -4.520 1.238 -13.238 1.00 1.29 H new ATOM 0 HD3 LYS A 6 -3.948 2.895 -13.236 1.00 1.29 H new ATOM 0 HE2 LYS A 6 -4.458 3.081 -15.676 1.00 1.75 H new ATOM 0 HE3 LYS A 6 -5.013 1.419 -15.691 1.00 1.75 H new ATOM 0 HZ1 LYS A 6 -6.849 2.954 -15.494 1.00 2.69 H new ATOM 0 HZ2 LYS A 6 -6.730 2.006 -14.090 1.00 2.69 H new ATOM 0 HZ3 LYS A 6 -6.192 3.616 -14.075 1.00 2.69 H new ATOM 104 N GLU A 7 -2.594 3.179 -10.647 1.00 0.28 N ATOM 105 CA GLU A 7 -3.094 3.130 -9.295 1.00 0.33 C ATOM 106 C GLU A 7 -3.567 1.708 -9.010 1.00 0.40 C ATOM 107 O GLU A 7 -4.108 1.038 -9.892 1.00 0.70 O ATOM 108 CB GLU A 7 -4.235 4.148 -9.122 1.00 0.43 C ATOM 109 CG GLU A 7 -5.292 4.078 -10.238 1.00 0.61 C ATOM 110 CD GLU A 7 -6.563 4.832 -9.874 1.00 1.20 C ATOM 111 OE1 GLU A 7 -7.077 4.578 -8.765 1.00 2.49 O ATOM 112 OE2 GLU A 7 -7.006 5.622 -10.734 1.00 1.73 O ATOM 0 H GLU A 7 -3.293 3.512 -11.311 1.00 0.28 H new ATOM 0 HA GLU A 7 -2.310 3.393 -8.585 1.00 0.33 H new ATOM 0 HB2 GLU A 7 -4.721 3.978 -8.161 1.00 0.43 H new ATOM 0 HB3 GLU A 7 -3.814 5.153 -9.093 1.00 0.43 H new ATOM 0 HG2 GLU A 7 -4.876 4.492 -11.156 1.00 0.61 H new ATOM 0 HG3 GLU A 7 -5.536 3.035 -10.440 1.00 0.61 H new ATOM 119 N ILE A 8 -3.378 1.260 -7.771 1.00 0.25 N ATOM 120 CA ILE A 8 -4.094 0.139 -7.197 1.00 0.24 C ATOM 121 C ILE A 8 -4.788 0.676 -5.949 1.00 0.24 C ATOM 122 O ILE A 8 -4.302 1.641 -5.356 1.00 0.26 O ATOM 123 CB ILE A 8 -3.113 -1.015 -6.908 1.00 0.27 C ATOM 124 CG1 ILE A 8 -3.728 -2.390 -7.201 1.00 0.41 C ATOM 125 CG2 ILE A 8 -2.579 -0.987 -5.472 1.00 0.39 C ATOM 126 CD1 ILE A 8 -3.814 -2.637 -8.710 1.00 1.10 C ATOM 0 H ILE A 8 -2.706 1.680 -7.129 1.00 0.25 H new ATOM 0 HA ILE A 8 -4.842 -0.279 -7.871 1.00 0.24 H new ATOM 0 HB ILE A 8 -2.276 -0.858 -7.588 1.00 0.27 H new ATOM 0 HG12 ILE A 8 -3.126 -3.170 -6.734 1.00 0.41 H new ATOM 0 HG13 ILE A 8 -4.723 -2.449 -6.761 1.00 0.41 H new ATOM 0 HG21 ILE A 8 -1.893 -1.821 -5.323 1.00 0.39 H new ATOM 0 HG22 ILE A 8 -2.053 -0.049 -5.298 1.00 0.39 H new ATOM 0 HG23 ILE A 8 -3.411 -1.072 -4.773 1.00 0.39 H new ATOM 0 HD11 ILE A 8 -4.253 -3.618 -8.894 1.00 1.10 H new ATOM 0 HD12 ILE A 8 -4.436 -1.869 -9.170 1.00 1.10 H new ATOM 0 HD13 ILE A 8 -2.814 -2.600 -9.142 1.00 1.10 H new ATOM 138 N ALA A 9 -5.901 0.049 -5.559 1.00 0.26 N ATOM 139 CA ALA A 9 -6.670 0.377 -4.368 1.00 0.26 C ATOM 140 C ALA A 9 -7.124 -0.931 -3.730 1.00 0.29 C ATOM 141 O ALA A 9 -7.692 -1.767 -4.430 1.00 0.34 O ATOM 142 CB ALA A 9 -7.864 1.259 -4.745 1.00 0.30 C ATOM 0 H ALA A 9 -6.301 -0.727 -6.086 1.00 0.26 H new ATOM 0 HA ALA A 9 -6.064 0.937 -3.655 1.00 0.26 H new ATOM 0 HB1 ALA A 9 -8.435 1.501 -3.849 1.00 0.30 H new ATOM 0 HB2 ALA A 9 -7.505 2.179 -5.206 1.00 0.30 H new ATOM 0 HB3 ALA A 9 -8.502 0.726 -5.449 1.00 0.30 H new ATOM 148 N MET A 10 -6.835 -1.138 -2.441 1.00 0.28 N ATOM 149 CA MET A 10 -7.103 -2.390 -1.750 1.00 0.32 C ATOM 150 C MET A 10 -7.257 -2.194 -0.236 1.00 0.33 C ATOM 151 O MET A 10 -6.935 -1.133 0.299 1.00 0.35 O ATOM 152 CB MET A 10 -6.044 -3.439 -2.085 1.00 0.36 C ATOM 153 CG MET A 10 -4.651 -2.875 -2.331 1.00 0.66 C ATOM 154 SD MET A 10 -4.011 -1.755 -1.062 1.00 2.32 S ATOM 155 CE MET A 10 -2.338 -1.488 -1.674 1.00 1.10 C ATOM 0 H MET A 10 -6.404 -0.429 -1.847 1.00 0.28 H new ATOM 0 HA MET A 10 -8.062 -2.762 -2.111 1.00 0.32 H new ATOM 0 HB2 MET A 10 -5.992 -4.158 -1.267 1.00 0.36 H new ATOM 0 HB3 MET A 10 -6.362 -3.987 -2.972 1.00 0.36 H new ATOM 0 HG2 MET A 10 -3.957 -3.709 -2.435 1.00 0.66 H new ATOM 0 HG3 MET A 10 -4.658 -2.346 -3.284 1.00 0.66 H new ATOM 0 HE1 MET A 10 -1.628 -2.010 -1.032 1.00 1.10 H new ATOM 0 HE2 MET A 10 -2.257 -1.871 -2.691 1.00 1.10 H new ATOM 0 HE3 MET A 10 -2.115 -0.421 -1.670 1.00 1.10 H new ATOM 165 N GLN A 11 -7.788 -3.222 0.435 1.00 0.31 N ATOM 166 CA GLN A 11 -8.149 -3.191 1.845 1.00 0.29 C ATOM 167 C GLN A 11 -7.010 -3.792 2.664 1.00 0.30 C ATOM 168 O GLN A 11 -6.318 -4.692 2.188 1.00 0.39 O ATOM 169 CB GLN A 11 -9.473 -3.924 2.128 1.00 0.31 C ATOM 170 CG GLN A 11 -10.608 -3.665 1.123 1.00 0.38 C ATOM 171 CD GLN A 11 -10.521 -4.550 -0.123 1.00 0.75 C ATOM 172 OE1 GLN A 11 -9.975 -4.016 -1.209 1.00 1.70 O flip ATOM 173 NE2 GLN A 11 -10.938 -5.700 -0.104 1.00 1.09 N flip ATOM 0 H GLN A 11 -7.981 -4.121 -0.006 1.00 0.31 H new ATOM 0 HA GLN A 11 -8.306 -2.152 2.134 1.00 0.29 H new ATOM 0 HB2 GLN A 11 -9.275 -4.995 2.156 1.00 0.31 H new ATOM 0 HB3 GLN A 11 -9.820 -3.638 3.121 1.00 0.31 H new ATOM 0 HG2 GLN A 11 -11.566 -3.834 1.615 1.00 0.38 H new ATOM 0 HG3 GLN A 11 -10.585 -2.618 0.820 1.00 0.38 H new ATOM 0 HE21 GLN A 11 -11.352 -6.078 0.748 1.00 1.09 H new ATOM 0 HE22 GLN A 11 -10.872 -6.280 -0.940 1.00 1.09 H new ATOM 182 N VAL A 12 -6.812 -3.298 3.885 1.00 0.34 N ATOM 183 CA VAL A 12 -5.745 -3.751 4.773 1.00 0.34 C ATOM 184 C VAL A 12 -6.348 -4.407 6.012 1.00 0.39 C ATOM 185 O VAL A 12 -7.538 -4.246 6.274 1.00 0.64 O ATOM 186 CB VAL A 12 -4.796 -2.585 5.111 1.00 0.39 C ATOM 187 CG1 VAL A 12 -3.372 -3.080 5.372 1.00 0.38 C ATOM 188 CG2 VAL A 12 -4.693 -1.590 3.951 1.00 0.43 C ATOM 0 H VAL A 12 -7.394 -2.564 4.289 1.00 0.34 H new ATOM 0 HA VAL A 12 -5.140 -4.506 4.271 1.00 0.34 H new ATOM 0 HB VAL A 12 -5.216 -2.111 5.998 1.00 0.39 H new ATOM 0 HG11 VAL A 12 -2.729 -2.232 5.607 1.00 0.38 H new ATOM 0 HG12 VAL A 12 -3.377 -3.776 6.211 1.00 0.38 H new ATOM 0 HG13 VAL A 12 -2.994 -3.586 4.484 1.00 0.38 H new ATOM 0 HG21 VAL A 12 -4.016 -0.781 4.225 1.00 0.43 H new ATOM 0 HG22 VAL A 12 -4.311 -2.100 3.067 1.00 0.43 H new ATOM 0 HG23 VAL A 12 -5.679 -1.180 3.735 1.00 0.43 H new ATOM 198 N SER A 13 -5.544 -5.159 6.767 1.00 0.39 N ATOM 199 CA SER A 13 -5.961 -5.778 8.015 1.00 0.43 C ATOM 200 C SER A 13 -4.962 -5.423 9.115 1.00 0.56 C ATOM 201 O SER A 13 -3.759 -5.571 8.909 1.00 0.76 O ATOM 202 CB SER A 13 -6.035 -7.293 7.814 1.00 0.58 C ATOM 203 OG SER A 13 -6.981 -7.846 8.708 1.00 0.72 O ATOM 0 H SER A 13 -4.574 -5.354 6.521 1.00 0.39 H new ATOM 0 HA SER A 13 -6.944 -5.412 8.312 1.00 0.43 H new ATOM 0 HB2 SER A 13 -6.316 -7.520 6.786 1.00 0.58 H new ATOM 0 HB3 SER A 13 -5.056 -7.740 7.983 1.00 0.58 H new ATOM 0 HG SER A 13 -7.028 -8.816 8.576 1.00 0.72 H new ATOM 299 N ALA A 22 -1.271 4.790 7.315 1.00 0.34 N ATOM 300 CA ALA A 22 -0.408 5.770 6.692 1.00 0.26 C ATOM 301 C ALA A 22 1.056 5.312 6.720 1.00 0.26 C ATOM 302 O ALA A 22 1.744 5.420 5.709 1.00 0.27 O ATOM 303 CB ALA A 22 -0.591 7.101 7.422 1.00 0.25 C ATOM 0 HA ALA A 22 -0.678 5.889 5.643 1.00 0.26 H new ATOM 0 HB1 ALA A 22 0.051 7.856 6.968 1.00 0.25 H new ATOM 0 HB2 ALA A 22 -1.631 7.417 7.347 1.00 0.25 H new ATOM 0 HB3 ALA A 22 -0.323 6.980 8.472 1.00 0.25 H new ATOM 309 N ARG A 23 1.533 4.781 7.854 1.00 0.30 N ATOM 310 CA ARG A 23 2.893 4.263 7.960 1.00 0.33 C ATOM 311 C ARG A 23 3.093 3.048 7.055 1.00 0.31 C ATOM 312 O ARG A 23 4.133 2.938 6.404 1.00 0.35 O ATOM 313 CB ARG A 23 3.256 3.937 9.414 1.00 0.44 C ATOM 314 CG ARG A 23 3.356 5.224 10.244 1.00 0.57 C ATOM 315 CD ARG A 23 3.954 4.991 11.640 1.00 1.47 C ATOM 316 NE ARG A 23 2.920 4.730 12.658 1.00 3.23 N ATOM 317 CZ ARG A 23 2.452 3.531 13.043 1.00 5.12 C ATOM 318 NH1 ARG A 23 2.857 2.420 12.421 1.00 5.69 N ATOM 319 NH2 ARG A 23 1.580 3.453 14.055 1.00 6.83 N ATOM 0 H ARG A 23 0.989 4.701 8.713 1.00 0.30 H new ATOM 0 HA ARG A 23 3.570 5.046 7.620 1.00 0.33 H new ATOM 0 HB2 ARG A 23 2.502 3.277 9.844 1.00 0.44 H new ATOM 0 HB3 ARG A 23 4.205 3.401 9.447 1.00 0.44 H new ATOM 0 HG2 ARG A 23 3.969 5.949 9.708 1.00 0.57 H new ATOM 0 HG3 ARG A 23 2.363 5.661 10.348 1.00 0.57 H new ATOM 0 HD2 ARG A 23 4.643 4.147 11.601 1.00 1.47 H new ATOM 0 HD3 ARG A 23 4.536 5.864 11.933 1.00 1.47 H new ATOM 0 HE ARG A 23 2.517 5.546 13.119 1.00 3.23 H new ATOM 0 HH11 ARG A 23 3.524 2.481 11.651 1.00 5.69 H new ATOM 0 HH12 ARG A 23 2.500 1.511 12.716 1.00 5.69 H new ATOM 0 HH21 ARG A 23 1.273 4.302 14.531 1.00 6.83 H new ATOM 0 HH22 ARG A 23 1.222 2.545 14.351 1.00 6.83 H new ATOM 333 N ILE A 24 2.101 2.152 7.005 1.00 0.29 N ATOM 334 CA ILE A 24 2.144 0.993 6.123 1.00 0.32 C ATOM 335 C ILE A 24 2.457 1.482 4.711 1.00 0.27 C ATOM 336 O ILE A 24 3.468 1.106 4.114 1.00 0.30 O ATOM 337 CB ILE A 24 0.823 0.192 6.158 1.00 0.37 C ATOM 338 CG1 ILE A 24 0.469 -0.258 7.580 1.00 0.43 C ATOM 339 CG2 ILE A 24 0.911 -1.022 5.229 1.00 0.53 C ATOM 340 CD1 ILE A 24 -0.915 -0.919 7.634 1.00 0.56 C ATOM 0 H ILE A 24 1.255 2.213 7.572 1.00 0.29 H new ATOM 0 HA ILE A 24 2.922 0.309 6.463 1.00 0.32 H new ATOM 0 HB ILE A 24 0.029 0.854 5.811 1.00 0.37 H new ATOM 0 HG12 ILE A 24 1.222 -0.959 7.939 1.00 0.43 H new ATOM 0 HG13 ILE A 24 0.489 0.601 8.250 1.00 0.43 H new ATOM 0 HG21 ILE A 24 -0.027 -1.576 5.265 1.00 0.53 H new ATOM 0 HG22 ILE A 24 1.096 -0.687 4.208 1.00 0.53 H new ATOM 0 HG23 ILE A 24 1.727 -1.669 5.552 1.00 0.53 H new ATOM 0 HD11 ILE A 24 -1.132 -1.225 8.657 1.00 0.56 H new ATOM 0 HD12 ILE A 24 -1.671 -0.208 7.300 1.00 0.56 H new ATOM 0 HD13 ILE A 24 -0.926 -1.794 6.983 1.00 0.56 H new ATOM 352 N GLU A 25 1.593 2.353 4.189 1.00 0.22 N ATOM 353 CA GLU A 25 1.703 2.738 2.797 1.00 0.19 C ATOM 354 C GLU A 25 2.930 3.621 2.564 1.00 0.20 C ATOM 355 O GLU A 25 3.583 3.523 1.531 1.00 0.28 O ATOM 356 CB GLU A 25 0.434 3.448 2.328 1.00 0.22 C ATOM 357 CG GLU A 25 0.114 3.010 0.888 1.00 0.25 C ATOM 358 CD GLU A 25 -0.337 1.557 0.761 1.00 1.11 C ATOM 359 OE1 GLU A 25 -0.533 0.913 1.814 1.00 2.28 O ATOM 360 OE2 GLU A 25 -0.472 1.120 -0.400 1.00 2.25 O ATOM 0 H GLU A 25 0.828 2.792 4.702 1.00 0.22 H new ATOM 0 HA GLU A 25 1.825 1.828 2.209 1.00 0.19 H new ATOM 0 HB2 GLU A 25 -0.398 3.205 2.988 1.00 0.22 H new ATOM 0 HB3 GLU A 25 0.570 4.529 2.371 1.00 0.22 H new ATOM 0 HG2 GLU A 25 -0.667 3.657 0.488 1.00 0.25 H new ATOM 0 HG3 GLU A 25 0.999 3.159 0.270 1.00 0.25 H new ATOM 367 N LYS A 26 3.261 4.500 3.514 1.00 0.18 N ATOM 368 CA LYS A 26 4.494 5.271 3.479 1.00 0.20 C ATOM 369 C LYS A 26 5.696 4.352 3.254 1.00 0.26 C ATOM 370 O LYS A 26 6.600 4.692 2.490 1.00 0.34 O ATOM 371 CB LYS A 26 4.635 6.031 4.796 1.00 0.33 C ATOM 372 CG LYS A 26 3.866 7.360 4.783 1.00 0.42 C ATOM 373 CD LYS A 26 4.838 8.488 4.405 1.00 0.79 C ATOM 374 CE LYS A 26 4.121 9.847 4.393 1.00 0.92 C ATOM 375 NZ LYS A 26 5.070 10.982 4.419 1.00 1.63 N ATOM 0 H LYS A 26 2.677 4.693 4.328 1.00 0.18 H new ATOM 0 HA LYS A 26 4.460 5.980 2.651 1.00 0.20 H new ATOM 0 HB2 LYS A 26 4.269 5.409 5.613 1.00 0.33 H new ATOM 0 HB3 LYS A 26 5.690 6.225 4.991 1.00 0.33 H new ATOM 0 HG2 LYS A 26 3.044 7.314 4.068 1.00 0.42 H new ATOM 0 HG3 LYS A 26 3.427 7.552 5.762 1.00 0.42 H new ATOM 0 HD2 LYS A 26 5.665 8.515 5.115 1.00 0.79 H new ATOM 0 HD3 LYS A 26 5.267 8.290 3.423 1.00 0.79 H new ATOM 0 HE2 LYS A 26 3.497 9.918 3.502 1.00 0.92 H new ATOM 0 HE3 LYS A 26 3.456 9.912 5.254 1.00 0.92 H new ATOM 0 HZ1 LYS A 26 4.541 11.877 4.410 1.00 1.63 H new ATOM 0 HZ2 LYS A 26 5.649 10.931 5.282 1.00 1.63 H new ATOM 0 HZ3 LYS A 26 5.688 10.937 3.584 1.00 1.63 H new ATOM 389 N GLY A 27 5.697 3.183 3.898 1.00 0.26 N ATOM 390 CA GLY A 27 6.668 2.141 3.616 1.00 0.30 C ATOM 391 C GLY A 27 6.707 1.813 2.121 1.00 0.32 C ATOM 392 O GLY A 27 7.778 1.784 1.518 1.00 0.38 O ATOM 0 H GLY A 27 5.025 2.939 4.626 1.00 0.26 H new ATOM 0 HA2 GLY A 27 7.656 2.461 3.947 1.00 0.30 H new ATOM 0 HA3 GLY A 27 6.418 1.244 4.182 1.00 0.30 H new ATOM 396 N LEU A 28 5.551 1.609 1.488 1.00 0.29 N ATOM 397 CA LEU A 28 5.512 1.344 0.057 1.00 0.30 C ATOM 398 C LEU A 28 5.924 2.547 -0.773 1.00 0.30 C ATOM 399 O LEU A 28 6.533 2.365 -1.820 1.00 0.30 O ATOM 400 CB LEU A 28 4.131 0.888 -0.371 1.00 0.31 C ATOM 401 CG LEU A 28 3.757 -0.438 0.289 1.00 0.31 C ATOM 402 CD1 LEU A 28 2.322 -0.717 -0.144 1.00 0.35 C ATOM 403 CD2 LEU A 28 4.741 -1.577 -0.041 1.00 0.30 C ATOM 0 H LEU A 28 4.638 1.623 1.943 1.00 0.29 H new ATOM 0 HA LEU A 28 6.235 0.549 -0.125 1.00 0.30 H new ATOM 0 HB2 LEU A 28 3.396 1.648 -0.107 1.00 0.31 H new ATOM 0 HB3 LEU A 28 4.101 0.779 -1.455 1.00 0.31 H new ATOM 0 HG LEU A 28 3.824 -0.375 1.375 1.00 0.31 H new ATOM 0 HD11 LEU A 28 1.986 -1.657 0.294 1.00 0.35 H new ATOM 0 HD12 LEU A 28 1.676 0.093 0.195 1.00 0.35 H new ATOM 0 HD13 LEU A 28 2.277 -0.787 -1.231 1.00 0.35 H new ATOM 0 HD21 LEU A 28 4.420 -2.491 0.458 1.00 0.30 H new ATOM 0 HD22 LEU A 28 4.761 -1.739 -1.119 1.00 0.30 H new ATOM 0 HD23 LEU A 28 5.739 -1.307 0.304 1.00 0.30 H new ATOM 415 N LYS A 29 5.644 3.771 -0.320 1.00 0.31 N ATOM 416 CA LYS A 29 6.161 4.970 -0.972 1.00 0.33 C ATOM 417 C LYS A 29 7.705 4.961 -0.982 1.00 0.31 C ATOM 418 O LYS A 29 8.321 5.689 -1.755 1.00 0.35 O ATOM 419 CB LYS A 29 5.474 6.244 -0.440 1.00 0.41 C ATOM 420 CG LYS A 29 6.110 7.548 -0.965 1.00 0.52 C ATOM 421 CD LYS A 29 5.116 8.615 -1.439 1.00 1.10 C ATOM 422 CE LYS A 29 4.040 9.036 -0.430 1.00 1.09 C ATOM 423 NZ LYS A 29 3.231 10.171 -0.940 1.00 1.66 N ATOM 0 H LYS A 29 5.061 3.955 0.497 1.00 0.31 H new ATOM 0 HA LYS A 29 5.892 4.972 -2.028 1.00 0.33 H new ATOM 0 HB2 LYS A 29 4.421 6.224 -0.720 1.00 0.41 H new ATOM 0 HB3 LYS A 29 5.514 6.242 0.649 1.00 0.41 H new ATOM 0 HG2 LYS A 29 6.728 7.975 -0.175 1.00 0.52 H new ATOM 0 HG3 LYS A 29 6.775 7.301 -1.792 1.00 0.52 H new ATOM 0 HD2 LYS A 29 5.679 9.502 -1.729 1.00 1.10 H new ATOM 0 HD3 LYS A 29 4.619 8.245 -2.336 1.00 1.10 H new ATOM 0 HE2 LYS A 29 3.387 8.189 -0.218 1.00 1.09 H new ATOM 0 HE3 LYS A 29 4.512 9.318 0.511 1.00 1.09 H new ATOM 0 HZ1 LYS A 29 2.252 10.078 -0.603 1.00 1.66 H new ATOM 0 HZ2 LYS A 29 3.633 11.066 -0.595 1.00 1.66 H new ATOM 0 HZ3 LYS A 29 3.241 10.165 -1.980 1.00 1.66 H new ATOM 437 N ARG A 30 8.356 4.137 -0.153 1.00 0.31 N ATOM 438 CA ARG A 30 9.802 3.948 -0.219 1.00 0.31 C ATOM 439 C ARG A 30 10.232 2.775 -1.127 1.00 0.32 C ATOM 440 O ARG A 30 11.433 2.548 -1.260 1.00 0.51 O ATOM 441 CB ARG A 30 10.329 3.814 1.219 1.00 0.46 C ATOM 442 CG ARG A 30 10.574 5.226 1.760 1.00 1.05 C ATOM 443 CD ARG A 30 10.777 5.224 3.280 1.00 1.16 C ATOM 444 NE ARG A 30 10.500 6.553 3.852 1.00 2.06 N ATOM 445 CZ ARG A 30 11.268 7.645 3.709 1.00 2.14 C ATOM 446 NH1 ARG A 30 12.443 7.557 3.080 1.00 2.79 N ATOM 447 NH2 ARG A 30 10.851 8.820 4.193 1.00 3.22 N ATOM 0 H ARG A 30 7.897 3.589 0.575 1.00 0.31 H new ATOM 0 HA ARG A 30 10.251 4.819 -0.696 1.00 0.31 H new ATOM 0 HB2 ARG A 30 9.608 3.286 1.843 1.00 0.46 H new ATOM 0 HB3 ARG A 30 11.251 3.233 1.236 1.00 0.46 H new ATOM 0 HG2 ARG A 30 11.452 5.654 1.276 1.00 1.05 H new ATOM 0 HG3 ARG A 30 9.728 5.865 1.507 1.00 1.05 H new ATOM 0 HD2 ARG A 30 10.121 4.484 3.737 1.00 1.16 H new ATOM 0 HD3 ARG A 30 11.800 4.930 3.513 1.00 1.16 H new ATOM 0 HE ARG A 30 9.649 6.652 4.406 1.00 2.06 H new ATOM 0 HH11 ARG A 30 12.757 6.660 2.708 1.00 2.79 H new ATOM 0 HH12 ARG A 30 13.027 8.386 2.971 1.00 2.79 H new ATOM 0 HH21 ARG A 30 9.951 8.885 4.669 1.00 3.22 H new ATOM 0 HH22 ARG A 30 11.433 9.651 4.086 1.00 3.22 H new ATOM 461 N MET A 31 9.317 2.032 -1.770 1.00 0.23 N ATOM 462 CA MET A 31 9.696 0.984 -2.726 1.00 0.20 C ATOM 463 C MET A 31 10.085 1.568 -4.096 1.00 0.16 C ATOM 464 O MET A 31 9.459 2.521 -4.560 1.00 0.21 O ATOM 465 CB MET A 31 8.566 -0.039 -2.902 1.00 0.26 C ATOM 466 CG MET A 31 8.368 -0.969 -1.699 1.00 0.43 C ATOM 467 SD MET A 31 9.327 -2.513 -1.691 1.00 1.38 S ATOM 468 CE MET A 31 10.958 -1.996 -1.101 1.00 1.97 C ATOM 0 H MET A 31 8.310 2.139 -1.644 1.00 0.23 H new ATOM 0 HA MET A 31 10.569 0.482 -2.310 1.00 0.20 H new ATOM 0 HB2 MET A 31 7.635 0.494 -3.092 1.00 0.26 H new ATOM 0 HB3 MET A 31 8.773 -0.644 -3.785 1.00 0.26 H new ATOM 0 HG2 MET A 31 8.613 -0.412 -0.795 1.00 0.43 H new ATOM 0 HG3 MET A 31 7.310 -1.226 -1.638 1.00 0.43 H new ATOM 0 HE1 MET A 31 11.493 -2.860 -0.706 1.00 1.97 H new ATOM 0 HE2 MET A 31 11.524 -1.565 -1.927 1.00 1.97 H new ATOM 0 HE3 MET A 31 10.841 -1.251 -0.314 1.00 1.97 H new ATOM 478 N PRO A 32 11.093 0.999 -4.778 1.00 0.19 N ATOM 479 CA PRO A 32 11.558 1.496 -6.064 1.00 0.21 C ATOM 480 C PRO A 32 10.520 1.209 -7.154 1.00 0.23 C ATOM 481 O PRO A 32 10.410 0.076 -7.614 1.00 0.42 O ATOM 482 CB PRO A 32 12.880 0.764 -6.323 1.00 0.27 C ATOM 483 CG PRO A 32 12.705 -0.563 -5.586 1.00 0.28 C ATOM 484 CD PRO A 32 11.853 -0.175 -4.377 1.00 0.26 C ATOM 0 HA PRO A 32 11.703 2.576 -6.068 1.00 0.21 H new ATOM 0 HB2 PRO A 32 13.052 0.611 -7.388 1.00 0.27 H new ATOM 0 HB3 PRO A 32 13.732 1.326 -5.940 1.00 0.27 H new ATOM 0 HG2 PRO A 32 12.208 -1.308 -6.208 1.00 0.28 H new ATOM 0 HG3 PRO A 32 13.663 -0.987 -5.285 1.00 0.28 H new ATOM 0 HD2 PRO A 32 11.188 -0.990 -4.091 1.00 0.26 H new ATOM 0 HD3 PRO A 32 12.480 0.043 -3.513 1.00 0.26 H new ATOM 492 N GLY A 33 9.761 2.233 -7.554 1.00 0.16 N ATOM 493 CA GLY A 33 8.832 2.205 -8.675 1.00 0.20 C ATOM 494 C GLY A 33 7.458 2.717 -8.257 1.00 0.19 C ATOM 495 O GLY A 33 6.567 2.863 -9.092 1.00 0.24 O ATOM 0 H GLY A 33 9.782 3.138 -7.084 1.00 0.16 H new ATOM 0 HA2 GLY A 33 9.220 2.817 -9.489 1.00 0.20 H new ATOM 0 HA3 GLY A 33 8.745 1.187 -9.055 1.00 0.20 H new ATOM 499 N VAL A 34 7.273 3.018 -6.969 1.00 0.19 N ATOM 500 CA VAL A 34 6.151 3.806 -6.501 1.00 0.20 C ATOM 501 C VAL A 34 6.303 5.266 -6.926 1.00 0.20 C ATOM 502 O VAL A 34 7.413 5.748 -7.147 1.00 0.23 O ATOM 503 CB VAL A 34 6.065 3.652 -4.979 1.00 0.22 C ATOM 504 CG1 VAL A 34 7.182 4.464 -4.312 1.00 0.26 C ATOM 505 CG2 VAL A 34 4.682 4.038 -4.439 1.00 0.29 C ATOM 0 H VAL A 34 7.904 2.717 -6.226 1.00 0.19 H new ATOM 0 HA VAL A 34 5.221 3.452 -6.947 1.00 0.20 H new ATOM 0 HB VAL A 34 6.205 2.599 -4.733 1.00 0.22 H new ATOM 0 HG11 VAL A 34 7.117 4.352 -3.230 1.00 0.26 H new ATOM 0 HG12 VAL A 34 8.151 4.102 -4.657 1.00 0.26 H new ATOM 0 HG13 VAL A 34 7.073 5.516 -4.575 1.00 0.26 H new ATOM 0 HG21 VAL A 34 4.666 3.914 -3.356 1.00 0.29 H new ATOM 0 HG22 VAL A 34 4.472 5.078 -4.688 1.00 0.29 H new ATOM 0 HG23 VAL A 34 3.924 3.397 -4.889 1.00 0.29 H new ATOM 515 N THR A 35 5.176 5.974 -6.984 1.00 0.22 N ATOM 516 CA THR A 35 5.126 7.428 -7.058 1.00 0.25 C ATOM 517 C THR A 35 4.496 7.934 -5.767 1.00 0.26 C ATOM 518 O THR A 35 5.150 8.620 -4.983 1.00 0.39 O ATOM 519 CB THR A 35 4.334 7.906 -8.292 1.00 0.32 C ATOM 520 OG1 THR A 35 3.792 6.818 -9.011 1.00 0.42 O ATOM 521 CG2 THR A 35 5.225 8.701 -9.246 1.00 0.34 C ATOM 0 H THR A 35 4.253 5.540 -6.981 1.00 0.22 H new ATOM 0 HA THR A 35 6.133 7.830 -7.169 1.00 0.25 H new ATOM 0 HB THR A 35 3.530 8.538 -7.916 1.00 0.32 H new ATOM 0 HG1 THR A 35 3.750 7.044 -9.964 1.00 0.42 H new ATOM 0 HG21 THR A 35 4.639 9.025 -10.106 1.00 0.34 H new ATOM 0 HG22 THR A 35 5.624 9.574 -8.729 1.00 0.34 H new ATOM 0 HG23 THR A 35 6.049 8.072 -9.584 1.00 0.34 H new ATOM 529 N ASP A 36 3.225 7.581 -5.542 1.00 0.21 N ATOM 530 CA ASP A 36 2.441 8.158 -4.462 1.00 0.21 C ATOM 531 C ASP A 36 1.541 7.135 -3.806 1.00 0.24 C ATOM 532 O ASP A 36 1.217 6.118 -4.403 1.00 0.43 O ATOM 533 CB ASP A 36 1.658 9.391 -4.928 1.00 0.29 C ATOM 534 CG ASP A 36 2.418 10.653 -4.560 1.00 1.45 C ATOM 535 OD1 ASP A 36 2.618 10.824 -3.334 1.00 2.22 O ATOM 536 OD2 ASP A 36 2.797 11.397 -5.484 1.00 2.84 O ATOM 0 H ASP A 36 2.721 6.893 -6.102 1.00 0.21 H new ATOM 0 HA ASP A 36 3.145 8.492 -3.700 1.00 0.21 H new ATOM 0 HB2 ASP A 36 1.505 9.349 -6.006 1.00 0.29 H new ATOM 0 HB3 ASP A 36 0.671 9.402 -4.466 1.00 0.29 H new ATOM 541 N ALA A 37 1.163 7.430 -2.562 1.00 0.22 N ATOM 542 CA ALA A 37 0.339 6.609 -1.700 1.00 0.26 C ATOM 543 C ALA A 37 -0.671 7.527 -1.026 1.00 0.34 C ATOM 544 O ALA A 37 -0.291 8.620 -0.600 1.00 0.59 O ATOM 545 CB ALA A 37 1.221 5.928 -0.655 1.00 0.44 C ATOM 0 H ALA A 37 1.444 8.300 -2.111 1.00 0.22 H new ATOM 0 HA ALA A 37 -0.177 5.835 -2.268 1.00 0.26 H new ATOM 0 HB1 ALA A 37 0.603 5.309 -0.005 1.00 0.44 H new ATOM 0 HB2 ALA A 37 1.961 5.303 -1.155 1.00 0.44 H new ATOM 0 HB3 ALA A 37 1.730 6.686 -0.059 1.00 0.44 H new ATOM 551 N ASN A 38 -1.929 7.093 -0.944 1.00 0.24 N ATOM 552 CA ASN A 38 -3.024 7.826 -0.327 1.00 0.30 C ATOM 553 C ASN A 38 -3.886 6.843 0.461 1.00 0.27 C ATOM 554 O ASN A 38 -4.498 5.937 -0.105 1.00 0.27 O ATOM 555 CB ASN A 38 -3.852 8.560 -1.392 1.00 0.44 C ATOM 556 CG ASN A 38 -3.339 9.977 -1.630 1.00 0.63 C ATOM 557 OD1 ASN A 38 -3.373 10.810 -0.729 1.00 1.42 O ATOM 558 ND2 ASN A 38 -2.870 10.278 -2.838 1.00 0.87 N ATOM 0 H ASN A 38 -2.219 6.190 -1.320 1.00 0.24 H new ATOM 0 HA ASN A 38 -2.628 8.582 0.351 1.00 0.30 H new ATOM 0 HB2 ASN A 38 -3.821 8.000 -2.327 1.00 0.44 H new ATOM 0 HB3 ASN A 38 -4.895 8.599 -1.079 1.00 0.44 H new ATOM 0 HD21 ASN A 38 -2.528 11.219 -3.032 1.00 0.87 H new ATOM 0 HD22 ASN A 38 -2.852 9.568 -3.570 1.00 0.87 H new ATOM 565 N VAL A 39 -3.910 7.014 1.783 1.00 0.31 N ATOM 566 CA VAL A 39 -4.666 6.172 2.698 1.00 0.34 C ATOM 567 C VAL A 39 -6.123 6.650 2.783 1.00 0.33 C ATOM 568 O VAL A 39 -6.372 7.853 2.831 1.00 0.39 O ATOM 569 CB VAL A 39 -3.925 6.151 4.046 1.00 0.48 C ATOM 570 CG1 VAL A 39 -4.063 7.463 4.832 1.00 0.57 C ATOM 571 CG2 VAL A 39 -4.384 4.964 4.890 1.00 0.65 C ATOM 0 H VAL A 39 -3.393 7.757 2.253 1.00 0.31 H new ATOM 0 HA VAL A 39 -4.728 5.143 2.343 1.00 0.34 H new ATOM 0 HB VAL A 39 -2.865 6.041 3.817 1.00 0.48 H new ATOM 0 HG11 VAL A 39 -3.518 7.383 5.772 1.00 0.57 H new ATOM 0 HG12 VAL A 39 -3.653 8.284 4.244 1.00 0.57 H new ATOM 0 HG13 VAL A 39 -5.116 7.655 5.038 1.00 0.57 H new ATOM 0 HG21 VAL A 39 -3.850 4.965 5.840 1.00 0.65 H new ATOM 0 HG22 VAL A 39 -5.455 5.042 5.076 1.00 0.65 H new ATOM 0 HG23 VAL A 39 -4.175 4.036 4.357 1.00 0.65 H new ATOM 581 N ASN A 40 -7.083 5.716 2.793 1.00 0.30 N ATOM 582 CA ASN A 40 -8.518 5.973 2.866 1.00 0.32 C ATOM 583 C ASN A 40 -9.191 5.082 3.909 1.00 0.31 C ATOM 584 O ASN A 40 -10.058 4.258 3.605 1.00 0.26 O ATOM 585 CB ASN A 40 -9.169 5.814 1.486 1.00 0.32 C ATOM 586 CG ASN A 40 -10.579 6.402 1.480 1.00 0.76 C ATOM 587 OD1 ASN A 40 -10.947 7.174 2.359 1.00 0.93 O ATOM 588 ND2 ASN A 40 -11.401 6.000 0.516 1.00 1.17 N ATOM 0 H ASN A 40 -6.866 4.720 2.748 1.00 0.30 H new ATOM 0 HA ASN A 40 -8.660 7.005 3.185 1.00 0.32 H new ATOM 0 HB2 ASN A 40 -8.559 6.312 0.732 1.00 0.32 H new ATOM 0 HB3 ASN A 40 -9.209 4.758 1.217 1.00 0.32 H new ATOM 0 HD21 ASN A 40 -12.364 6.334 0.495 1.00 1.17 H new ATOM 0 HD22 ASN A 40 -11.068 5.357 -0.203 1.00 1.17 H new ATOM 595 N LEU A 41 -8.808 5.268 5.171 1.00 0.39 N ATOM 596 CA LEU A 41 -9.357 4.488 6.273 1.00 0.44 C ATOM 597 C LEU A 41 -10.830 4.777 6.533 1.00 0.49 C ATOM 598 O LEU A 41 -11.506 3.952 7.142 1.00 0.50 O ATOM 599 CB LEU A 41 -8.530 4.677 7.542 1.00 0.62 C ATOM 600 CG LEU A 41 -7.078 4.221 7.350 1.00 0.69 C ATOM 601 CD1 LEU A 41 -6.369 4.232 8.701 1.00 0.90 C ATOM 602 CD2 LEU A 41 -6.993 2.819 6.728 1.00 0.66 C ATOM 0 H LEU A 41 -8.113 5.959 5.455 1.00 0.39 H new ATOM 0 HA LEU A 41 -9.297 3.443 5.970 1.00 0.44 H new ATOM 0 HB2 LEU A 41 -8.545 5.727 7.833 1.00 0.62 H new ATOM 0 HB3 LEU A 41 -8.983 4.114 8.358 1.00 0.62 H new ATOM 0 HG LEU A 41 -6.593 4.913 6.661 1.00 0.69 H new ATOM 0 HD11 LEU A 41 -5.336 3.909 8.572 1.00 0.90 H new ATOM 0 HD12 LEU A 41 -6.385 5.241 9.112 1.00 0.90 H new ATOM 0 HD13 LEU A 41 -6.879 3.554 9.385 1.00 0.90 H new ATOM 0 HD21 LEU A 41 -5.947 2.536 6.610 1.00 0.66 H new ATOM 0 HD22 LEU A 41 -7.492 2.101 7.379 1.00 0.66 H new ATOM 0 HD23 LEU A 41 -7.480 2.823 5.753 1.00 0.66 H new ATOM 614 N ALA A 42 -11.357 5.878 5.991 1.00 0.54 N ATOM 615 CA ALA A 42 -12.794 6.111 5.934 1.00 0.60 C ATOM 616 C ALA A 42 -13.505 4.925 5.273 1.00 0.57 C ATOM 617 O ALA A 42 -14.684 4.690 5.521 1.00 0.71 O ATOM 618 CB ALA A 42 -13.078 7.400 5.158 1.00 0.65 C ATOM 0 H ALA A 42 -10.799 6.627 5.582 1.00 0.54 H new ATOM 0 HA ALA A 42 -13.175 6.215 6.950 1.00 0.60 H new ATOM 0 HB1 ALA A 42 -14.154 7.571 5.118 1.00 0.65 H new ATOM 0 HB2 ALA A 42 -12.596 8.240 5.658 1.00 0.65 H new ATOM 0 HB3 ALA A 42 -12.687 7.308 4.145 1.00 0.65 H new ATOM 624 N THR A 43 -12.780 4.191 4.424 1.00 0.45 N ATOM 625 CA THR A 43 -13.252 3.018 3.718 1.00 0.43 C ATOM 626 C THR A 43 -12.359 1.806 4.043 1.00 0.36 C ATOM 627 O THR A 43 -12.383 0.827 3.302 1.00 0.34 O ATOM 628 CB THR A 43 -13.260 3.390 2.223 1.00 0.45 C ATOM 629 OG1 THR A 43 -13.873 4.657 2.058 1.00 0.55 O ATOM 630 CG2 THR A 43 -14.017 2.401 1.339 1.00 0.48 C ATOM 0 H THR A 43 -11.809 4.415 4.208 1.00 0.45 H new ATOM 0 HA THR A 43 -14.257 2.723 4.021 1.00 0.43 H new ATOM 0 HB THR A 43 -12.215 3.384 1.912 1.00 0.45 H new ATOM 0 HG1 THR A 43 -13.878 4.897 1.108 1.00 0.55 H new ATOM 0 HG21 THR A 43 -13.976 2.734 0.302 1.00 0.48 H new ATOM 0 HG22 THR A 43 -13.560 1.415 1.422 1.00 0.48 H new ATOM 0 HG23 THR A 43 -15.057 2.347 1.661 1.00 0.48 H new ATOM 638 N GLU A 44 -11.556 1.849 5.120 1.00 0.34 N ATOM 639 CA GLU A 44 -10.630 0.780 5.489 1.00 0.32 C ATOM 640 C GLU A 44 -9.805 0.299 4.287 1.00 0.28 C ATOM 641 O GLU A 44 -9.532 -0.891 4.138 1.00 0.33 O ATOM 642 CB GLU A 44 -11.403 -0.353 6.178 1.00 0.36 C ATOM 643 CG GLU A 44 -12.015 0.135 7.496 1.00 0.41 C ATOM 644 CD GLU A 44 -12.554 -1.035 8.306 1.00 1.35 C ATOM 645 OE1 GLU A 44 -13.714 -1.418 8.048 1.00 1.85 O ATOM 646 OE2 GLU A 44 -11.783 -1.530 9.155 1.00 2.74 O ATOM 0 H GLU A 44 -11.536 2.640 5.763 1.00 0.34 H new ATOM 0 HA GLU A 44 -9.902 1.169 6.201 1.00 0.32 H new ATOM 0 HB2 GLU A 44 -12.190 -0.717 5.518 1.00 0.36 H new ATOM 0 HB3 GLU A 44 -10.735 -1.192 6.370 1.00 0.36 H new ATOM 0 HG2 GLU A 44 -11.262 0.669 8.076 1.00 0.41 H new ATOM 0 HG3 GLU A 44 -12.819 0.842 7.290 1.00 0.41 H new ATOM 653 N THR A 45 -9.405 1.240 3.430 1.00 0.27 N ATOM 654 CA THR A 45 -8.777 0.962 2.153 1.00 0.27 C ATOM 655 C THR A 45 -7.623 1.938 1.991 1.00 0.25 C ATOM 656 O THR A 45 -7.625 3.023 2.573 1.00 0.25 O ATOM 657 CB THR A 45 -9.842 1.109 1.047 1.00 0.30 C ATOM 658 OG1 THR A 45 -10.816 0.096 1.190 1.00 0.50 O ATOM 659 CG2 THR A 45 -9.333 1.012 -0.395 1.00 0.32 C ATOM 0 H THR A 45 -9.515 2.237 3.616 1.00 0.27 H new ATOM 0 HA THR A 45 -8.380 -0.051 2.091 1.00 0.27 H new ATOM 0 HB THR A 45 -10.226 2.119 1.189 1.00 0.30 H new ATOM 0 HG1 THR A 45 -11.376 0.289 1.971 1.00 0.50 H new ATOM 0 HG21 THR A 45 -10.169 1.130 -1.085 1.00 0.32 H new ATOM 0 HG22 THR A 45 -8.600 1.798 -0.576 1.00 0.32 H new ATOM 0 HG23 THR A 45 -8.868 0.039 -0.552 1.00 0.32 H new ATOM 667 N VAL A 46 -6.627 1.556 1.204 1.00 0.26 N ATOM 668 CA VAL A 46 -5.562 2.449 0.802 1.00 0.22 C ATOM 669 C VAL A 46 -5.349 2.292 -0.697 1.00 0.21 C ATOM 670 O VAL A 46 -5.671 1.239 -1.255 1.00 0.24 O ATOM 671 CB VAL A 46 -4.326 2.147 1.654 1.00 0.31 C ATOM 672 CG1 VAL A 46 -3.890 0.679 1.585 1.00 0.44 C ATOM 673 CG2 VAL A 46 -3.131 2.998 1.235 1.00 0.26 C ATOM 0 H VAL A 46 -6.539 0.612 0.827 1.00 0.26 H new ATOM 0 HA VAL A 46 -5.803 3.498 0.974 1.00 0.22 H new ATOM 0 HB VAL A 46 -4.629 2.383 2.674 1.00 0.31 H new ATOM 0 HG11 VAL A 46 -3.009 0.531 2.210 1.00 0.44 H new ATOM 0 HG12 VAL A 46 -4.699 0.042 1.942 1.00 0.44 H new ATOM 0 HG13 VAL A 46 -3.651 0.419 0.554 1.00 0.44 H new ATOM 0 HG21 VAL A 46 -2.273 2.755 1.862 1.00 0.26 H new ATOM 0 HG22 VAL A 46 -2.887 2.794 0.192 1.00 0.26 H new ATOM 0 HG23 VAL A 46 -3.378 4.053 1.350 1.00 0.26 H new ATOM 683 N ASN A 47 -4.861 3.353 -1.346 1.00 0.20 N ATOM 684 CA ASN A 47 -4.497 3.323 -2.749 1.00 0.26 C ATOM 685 C ASN A 47 -3.068 3.811 -2.918 1.00 0.18 C ATOM 686 O ASN A 47 -2.586 4.622 -2.127 1.00 0.23 O ATOM 687 CB ASN A 47 -5.507 4.105 -3.606 1.00 0.46 C ATOM 688 CG ASN A 47 -5.217 5.601 -3.675 1.00 1.19 C ATOM 689 OD1 ASN A 47 -5.788 6.390 -2.930 1.00 2.74 O ATOM 690 ND2 ASN A 47 -4.353 6.013 -4.602 1.00 0.83 N ATOM 0 H ASN A 47 -4.710 4.259 -0.902 1.00 0.20 H new ATOM 0 HA ASN A 47 -4.537 2.296 -3.111 1.00 0.26 H new ATOM 0 HB2 ASN A 47 -5.508 3.696 -4.616 1.00 0.46 H new ATOM 0 HB3 ASN A 47 -6.508 3.955 -3.201 1.00 0.46 H new ATOM 0 HD21 ASN A 47 -4.152 7.008 -4.706 1.00 0.83 H new ATOM 0 HD22 ASN A 47 -3.893 5.334 -5.208 1.00 0.83 H new ATOM 697 N VAL A 48 -2.393 3.308 -3.950 1.00 0.19 N ATOM 698 CA VAL A 48 -1.002 3.619 -4.229 1.00 0.20 C ATOM 699 C VAL A 48 -0.782 3.531 -5.735 1.00 0.18 C ATOM 700 O VAL A 48 -1.344 2.653 -6.390 1.00 0.18 O ATOM 701 CB VAL A 48 -0.071 2.733 -3.371 1.00 0.22 C ATOM 702 CG1 VAL A 48 -0.296 1.241 -3.620 1.00 0.23 C ATOM 703 CG2 VAL A 48 1.416 3.035 -3.591 1.00 0.25 C ATOM 0 H VAL A 48 -2.808 2.664 -4.623 1.00 0.19 H new ATOM 0 HA VAL A 48 -0.748 4.638 -3.939 1.00 0.20 H new ATOM 0 HB VAL A 48 -0.334 2.978 -2.342 1.00 0.22 H new ATOM 0 HG11 VAL A 48 0.382 0.661 -2.994 1.00 0.23 H new ATOM 0 HG12 VAL A 48 -1.326 0.983 -3.375 1.00 0.23 H new ATOM 0 HG13 VAL A 48 -0.104 1.014 -4.669 1.00 0.23 H new ATOM 0 HG21 VAL A 48 2.017 2.380 -2.960 1.00 0.25 H new ATOM 0 HG22 VAL A 48 1.671 2.866 -4.637 1.00 0.25 H new ATOM 0 HG23 VAL A 48 1.618 4.074 -3.332 1.00 0.25 H new ATOM 713 N ILE A 49 -0.028 4.491 -6.274 1.00 0.20 N ATOM 714 CA ILE A 49 0.274 4.649 -7.685 1.00 0.20 C ATOM 715 C ILE A 49 1.738 4.281 -7.902 1.00 0.26 C ATOM 716 O ILE A 49 2.622 4.914 -7.317 1.00 0.45 O ATOM 717 CB ILE A 49 -0.042 6.082 -8.159 1.00 0.31 C ATOM 718 CG1 ILE A 49 -1.473 6.510 -7.778 1.00 0.35 C ATOM 719 CG2 ILE A 49 0.113 6.168 -9.683 1.00 0.46 C ATOM 720 CD1 ILE A 49 -1.489 7.456 -6.573 1.00 1.22 C ATOM 0 H ILE A 49 0.408 5.214 -5.702 1.00 0.20 H new ATOM 0 HA ILE A 49 -0.352 3.986 -8.283 1.00 0.20 H new ATOM 0 HB ILE A 49 0.660 6.753 -7.664 1.00 0.31 H new ATOM 0 HG12 ILE A 49 -1.943 7.001 -8.630 1.00 0.35 H new ATOM 0 HG13 ILE A 49 -2.068 5.625 -7.552 1.00 0.35 H new ATOM 0 HG21 ILE A 49 -0.111 7.182 -10.015 1.00 0.46 H new ATOM 0 HG22 ILE A 49 1.136 5.913 -9.960 1.00 0.46 H new ATOM 0 HG23 ILE A 49 -0.576 5.470 -10.159 1.00 0.46 H new ATOM 0 HD11 ILE A 49 -2.518 7.731 -6.340 1.00 1.22 H new ATOM 0 HD12 ILE A 49 -1.043 6.957 -5.713 1.00 1.22 H new ATOM 0 HD13 ILE A 49 -0.917 8.354 -6.808 1.00 1.22 H new ATOM 732 N TYR A 50 1.985 3.269 -8.738 1.00 0.19 N ATOM 733 CA TYR A 50 3.304 2.714 -8.997 1.00 0.20 C ATOM 734 C TYR A 50 3.418 2.254 -10.445 1.00 0.18 C ATOM 735 O TYR A 50 2.417 2.222 -11.168 1.00 0.20 O ATOM 736 CB TYR A 50 3.567 1.524 -8.061 1.00 0.21 C ATOM 737 CG TYR A 50 2.468 0.473 -8.035 1.00 0.23 C ATOM 738 CD1 TYR A 50 2.244 -0.362 -9.148 1.00 1.89 C ATOM 739 CD2 TYR A 50 1.708 0.280 -6.868 1.00 1.75 C ATOM 740 CE1 TYR A 50 1.279 -1.381 -9.090 1.00 1.90 C ATOM 741 CE2 TYR A 50 0.783 -0.776 -6.793 1.00 1.75 C ATOM 742 CZ TYR A 50 0.581 -1.617 -7.898 1.00 0.31 C ATOM 743 OH TYR A 50 -0.185 -2.739 -7.776 1.00 0.37 O ATOM 0 H TYR A 50 1.247 2.804 -9.266 1.00 0.19 H new ATOM 0 HA TYR A 50 4.045 3.492 -8.814 1.00 0.20 H new ATOM 0 HB2 TYR A 50 4.500 1.046 -8.359 1.00 0.21 H new ATOM 0 HB3 TYR A 50 3.712 1.902 -7.049 1.00 0.21 H new ATOM 0 HD1 TYR A 50 2.818 -0.217 -10.051 1.00 1.89 H new ATOM 0 HD2 TYR A 50 1.835 0.945 -6.027 1.00 1.75 H new ATOM 0 HE1 TYR A 50 1.075 -1.982 -9.964 1.00 1.90 H new ATOM 0 HE2 TYR A 50 0.226 -0.940 -5.882 1.00 1.75 H new ATOM 0 HH TYR A 50 -0.602 -2.755 -6.889 1.00 0.37 H new ATOM 753 N ASP A 51 4.635 1.864 -10.838 1.00 0.19 N ATOM 754 CA ASP A 51 4.956 1.432 -12.181 1.00 0.21 C ATOM 755 C ASP A 51 5.291 -0.070 -12.207 1.00 0.22 C ATOM 756 O ASP A 51 6.283 -0.469 -11.589 1.00 0.24 O ATOM 757 CB ASP A 51 6.133 2.272 -12.672 1.00 0.32 C ATOM 758 CG ASP A 51 6.350 2.032 -14.157 1.00 0.39 C ATOM 759 OD1 ASP A 51 6.548 0.845 -14.491 1.00 1.21 O ATOM 760 OD2 ASP A 51 6.280 3.011 -14.928 1.00 1.40 O ATOM 0 H ASP A 51 5.436 1.843 -10.207 1.00 0.19 H new ATOM 0 HA ASP A 51 4.100 1.574 -12.840 1.00 0.21 H new ATOM 0 HB2 ASP A 51 5.939 3.329 -12.489 1.00 0.32 H new ATOM 0 HB3 ASP A 51 7.034 2.013 -12.116 1.00 0.32 H new ATOM 765 N PRO A 52 4.530 -0.902 -12.947 1.00 0.30 N ATOM 766 CA PRO A 52 4.741 -2.344 -13.068 1.00 0.40 C ATOM 767 C PRO A 52 6.027 -2.732 -13.804 1.00 0.43 C ATOM 768 O PRO A 52 6.223 -3.913 -14.087 1.00 0.59 O ATOM 769 CB PRO A 52 3.489 -2.876 -13.770 1.00 0.54 C ATOM 770 CG PRO A 52 3.070 -1.707 -14.655 1.00 0.49 C ATOM 771 CD PRO A 52 3.428 -0.492 -13.802 1.00 0.36 C ATOM 0 HA PRO A 52 4.882 -2.787 -12.082 1.00 0.40 H new ATOM 0 HB2 PRO A 52 3.704 -3.769 -14.356 1.00 0.54 H new ATOM 0 HB3 PRO A 52 2.709 -3.143 -13.057 1.00 0.54 H new ATOM 0 HG2 PRO A 52 3.605 -1.706 -15.605 1.00 0.49 H new ATOM 0 HG3 PRO A 52 2.006 -1.738 -14.889 1.00 0.49 H new ATOM 0 HD2 PRO A 52 3.716 0.352 -14.429 1.00 0.36 H new ATOM 0 HD3 PRO A 52 2.574 -0.170 -13.207 1.00 0.36 H new ATOM 779 N ALA A 53 6.922 -1.785 -14.089 1.00 0.38 N ATOM 780 CA ALA A 53 8.235 -2.094 -14.645 1.00 0.48 C ATOM 781 C ALA A 53 9.133 -2.591 -13.515 1.00 0.44 C ATOM 782 O ALA A 53 9.904 -3.533 -13.687 1.00 0.72 O ATOM 783 CB ALA A 53 8.835 -0.857 -15.319 1.00 0.53 C ATOM 0 H ALA A 53 6.757 -0.789 -13.941 1.00 0.38 H new ATOM 0 HA ALA A 53 8.145 -2.869 -15.406 1.00 0.48 H new ATOM 0 HB1 ALA A 53 9.814 -1.105 -15.728 1.00 0.53 H new ATOM 0 HB2 ALA A 53 8.178 -0.527 -16.124 1.00 0.53 H new ATOM 0 HB3 ALA A 53 8.940 -0.058 -14.585 1.00 0.53 H new ATOM 789 N GLU A 54 9.009 -1.936 -12.360 1.00 0.23 N ATOM 790 CA GLU A 54 9.768 -2.199 -11.151 1.00 0.23 C ATOM 791 C GLU A 54 8.851 -2.768 -10.062 1.00 0.28 C ATOM 792 O GLU A 54 9.164 -3.754 -9.398 1.00 0.37 O ATOM 793 CB GLU A 54 10.343 -0.863 -10.674 1.00 0.27 C ATOM 794 CG GLU A 54 11.474 -0.313 -11.547 1.00 0.37 C ATOM 795 CD GLU A 54 12.113 0.891 -10.861 1.00 1.69 C ATOM 796 OE1 GLU A 54 11.441 1.944 -10.824 1.00 3.04 O ATOM 797 OE2 GLU A 54 13.248 0.730 -10.363 1.00 2.38 O ATOM 0 H GLU A 54 8.343 -1.172 -12.243 1.00 0.23 H new ATOM 0 HA GLU A 54 10.558 -2.923 -11.351 1.00 0.23 H new ATOM 0 HB2 GLU A 54 9.539 -0.128 -10.637 1.00 0.27 H new ATOM 0 HB3 GLU A 54 10.712 -0.983 -9.656 1.00 0.27 H new ATOM 0 HG2 GLU A 54 12.223 -1.086 -11.719 1.00 0.37 H new ATOM 0 HG3 GLU A 54 11.085 -0.024 -12.523 1.00 0.37 H new ATOM 804 N THR A 55 7.730 -2.081 -9.858 1.00 0.42 N ATOM 805 CA THR A 55 6.777 -2.207 -8.773 1.00 0.29 C ATOM 806 C THR A 55 5.408 -2.768 -9.115 1.00 0.29 C ATOM 807 O THR A 55 4.664 -2.188 -9.896 1.00 0.51 O ATOM 808 CB THR A 55 6.611 -0.840 -8.147 1.00 0.52 C ATOM 809 OG1 THR A 55 7.823 -0.423 -7.561 1.00 0.91 O ATOM 810 CG2 THR A 55 5.708 -0.866 -6.934 1.00 0.66 C ATOM 0 H THR A 55 7.445 -1.354 -10.514 1.00 0.42 H new ATOM 0 HA THR A 55 7.202 -2.953 -8.101 1.00 0.29 H new ATOM 0 HB THR A 55 6.236 -0.212 -8.955 1.00 0.52 H new ATOM 0 HG1 THR A 55 8.573 -0.700 -8.128 1.00 0.91 H new ATOM 0 HG21 THR A 55 5.622 0.140 -6.523 1.00 0.66 H new ATOM 0 HG22 THR A 55 4.720 -1.225 -7.223 1.00 0.66 H new ATOM 0 HG23 THR A 55 6.130 -1.531 -6.181 1.00 0.66 H new ATOM 818 N GLY A 56 4.991 -3.785 -8.360 1.00 0.31 N ATOM 819 CA GLY A 56 3.585 -4.091 -8.220 1.00 0.56 C ATOM 820 C GLY A 56 3.312 -4.808 -6.904 1.00 0.33 C ATOM 821 O GLY A 56 4.217 -5.020 -6.092 1.00 0.22 O ATOM 0 H GLY A 56 5.613 -4.404 -7.841 1.00 0.31 H new ATOM 0 HA2 GLY A 56 3.002 -3.171 -8.265 1.00 0.56 H new ATOM 0 HA3 GLY A 56 3.260 -4.715 -9.053 1.00 0.56 H new ATOM 825 N THR A 57 2.047 -5.205 -6.753 1.00 0.33 N ATOM 826 CA THR A 57 1.497 -6.111 -5.750 1.00 0.31 C ATOM 827 C THR A 57 2.510 -7.152 -5.266 1.00 0.28 C ATOM 828 O THR A 57 2.659 -7.332 -4.061 1.00 0.27 O ATOM 829 CB THR A 57 0.149 -6.689 -6.246 1.00 0.44 C ATOM 830 OG1 THR A 57 -0.108 -7.952 -5.672 1.00 0.86 O ATOM 831 CG2 THR A 57 0.095 -6.952 -7.756 1.00 0.47 C ATOM 0 H THR A 57 1.321 -4.870 -7.386 1.00 0.33 H new ATOM 0 HA THR A 57 1.277 -5.545 -4.845 1.00 0.31 H new ATOM 0 HB THR A 57 -0.573 -5.923 -5.962 1.00 0.44 H new ATOM 0 HG1 THR A 57 -0.371 -7.838 -4.735 1.00 0.86 H new ATOM 0 HG21 THR A 57 -0.882 -7.356 -8.020 1.00 0.47 H new ATOM 0 HG22 THR A 57 0.260 -6.018 -8.294 1.00 0.47 H new ATOM 0 HG23 THR A 57 0.869 -7.669 -8.028 1.00 0.47 H new ATOM 839 N ALA A 58 3.253 -7.781 -6.178 1.00 0.30 N ATOM 840 CA ALA A 58 4.304 -8.726 -5.833 1.00 0.30 C ATOM 841 C ALA A 58 5.265 -8.182 -4.768 1.00 0.26 C ATOM 842 O ALA A 58 5.494 -8.827 -3.747 1.00 0.30 O ATOM 843 CB ALA A 58 5.079 -9.093 -7.103 1.00 0.34 C ATOM 0 H ALA A 58 3.138 -7.645 -7.182 1.00 0.30 H new ATOM 0 HA ALA A 58 3.831 -9.609 -5.404 1.00 0.30 H new ATOM 0 HB1 ALA A 58 5.870 -9.801 -6.855 1.00 0.34 H new ATOM 0 HB2 ALA A 58 4.400 -9.546 -7.826 1.00 0.34 H new ATOM 0 HB3 ALA A 58 5.520 -8.194 -7.533 1.00 0.34 H new ATOM 849 N ALA A 59 5.861 -7.012 -5.019 1.00 0.21 N ATOM 850 CA ALA A 59 6.819 -6.418 -4.096 1.00 0.18 C ATOM 851 C ALA A 59 6.070 -5.880 -2.887 1.00 0.16 C ATOM 852 O ALA A 59 6.522 -5.962 -1.743 1.00 0.17 O ATOM 853 CB ALA A 59 7.605 -5.309 -4.804 1.00 0.20 C ATOM 0 H ALA A 59 5.692 -6.459 -5.859 1.00 0.21 H new ATOM 0 HA ALA A 59 7.534 -7.169 -3.759 1.00 0.18 H new ATOM 0 HB1 ALA A 59 8.320 -4.869 -4.109 1.00 0.20 H new ATOM 0 HB2 ALA A 59 8.139 -5.729 -5.656 1.00 0.20 H new ATOM 0 HB3 ALA A 59 6.916 -4.539 -5.151 1.00 0.20 H new ATOM 859 N ILE A 60 4.916 -5.286 -3.187 1.00 0.18 N ATOM 860 CA ILE A 60 4.131 -4.547 -2.234 1.00 0.19 C ATOM 861 C ILE A 60 3.670 -5.464 -1.106 1.00 0.18 C ATOM 862 O ILE A 60 4.024 -5.200 0.036 1.00 0.21 O ATOM 863 CB ILE A 60 3.061 -3.740 -3.001 1.00 0.24 C ATOM 864 CG1 ILE A 60 3.622 -2.330 -3.211 1.00 0.30 C ATOM 865 CG2 ILE A 60 1.696 -3.671 -2.315 1.00 0.29 C ATOM 866 CD1 ILE A 60 3.008 -1.588 -4.397 1.00 0.58 C ATOM 0 H ILE A 60 4.504 -5.313 -4.120 1.00 0.18 H new ATOM 0 HA ILE A 60 4.705 -3.791 -1.699 1.00 0.19 H new ATOM 0 HB ILE A 60 2.867 -4.255 -3.942 1.00 0.24 H new ATOM 0 HG12 ILE A 60 3.458 -1.746 -2.305 1.00 0.30 H new ATOM 0 HG13 ILE A 60 4.700 -2.397 -3.356 1.00 0.30 H new ATOM 0 HG21 ILE A 60 1.011 -3.084 -2.927 1.00 0.29 H new ATOM 0 HG22 ILE A 60 1.300 -4.679 -2.191 1.00 0.29 H new ATOM 0 HG23 ILE A 60 1.803 -3.200 -1.338 1.00 0.29 H new ATOM 0 HD11 ILE A 60 3.457 -0.598 -4.479 1.00 0.58 H new ATOM 0 HD12 ILE A 60 3.195 -2.148 -5.313 1.00 0.58 H new ATOM 0 HD13 ILE A 60 1.933 -1.487 -4.246 1.00 0.58 H new ATOM 878 N GLN A 61 2.958 -6.557 -1.393 1.00 0.19 N ATOM 879 CA GLN A 61 2.540 -7.519 -0.373 1.00 0.21 C ATOM 880 C GLN A 61 3.721 -7.902 0.522 1.00 0.19 C ATOM 881 O GLN A 61 3.623 -7.837 1.745 1.00 0.20 O ATOM 882 CB GLN A 61 1.978 -8.793 -1.017 1.00 0.26 C ATOM 883 CG GLN A 61 0.451 -8.872 -1.116 1.00 0.33 C ATOM 884 CD GLN A 61 -0.155 -8.051 -2.243 1.00 0.39 C ATOM 885 OE1 GLN A 61 -0.817 -8.579 -3.128 1.00 0.78 O ATOM 886 NE2 GLN A 61 0.039 -6.743 -2.226 1.00 0.33 N ATOM 0 H GLN A 61 2.656 -6.799 -2.337 1.00 0.19 H new ATOM 0 HA GLN A 61 1.763 -7.043 0.225 1.00 0.21 H new ATOM 0 HB2 GLN A 61 2.394 -8.884 -2.021 1.00 0.26 H new ATOM 0 HB3 GLN A 61 2.331 -9.652 -0.447 1.00 0.26 H new ATOM 0 HG2 GLN A 61 0.162 -9.915 -1.248 1.00 0.33 H new ATOM 0 HG3 GLN A 61 0.021 -8.540 -0.171 1.00 0.33 H new ATOM 0 HE21 GLN A 61 0.593 -6.319 -1.482 1.00 0.33 H new ATOM 0 HE22 GLN A 61 -0.365 -6.158 -2.957 1.00 0.33 H new ATOM 895 N GLU A 62 4.830 -8.293 -0.107 1.00 0.19 N ATOM 896 CA GLU A 62 6.052 -8.684 0.578 1.00 0.20 C ATOM 897 C GLU A 62 6.444 -7.659 1.642 1.00 0.20 C ATOM 898 O GLU A 62 6.694 -7.999 2.797 1.00 0.25 O ATOM 899 CB GLU A 62 7.167 -8.886 -0.470 1.00 0.24 C ATOM 900 CG GLU A 62 7.941 -10.195 -0.289 1.00 0.40 C ATOM 901 CD GLU A 62 8.824 -10.188 0.951 1.00 1.13 C ATOM 902 OE1 GLU A 62 9.409 -9.113 1.215 1.00 1.96 O ATOM 903 OE2 GLU A 62 8.934 -11.246 1.599 1.00 2.51 O ATOM 0 H GLU A 62 4.900 -8.346 -1.123 1.00 0.19 H new ATOM 0 HA GLU A 62 5.891 -9.624 1.106 1.00 0.20 H new ATOM 0 HB2 GLU A 62 6.726 -8.868 -1.467 1.00 0.24 H new ATOM 0 HB3 GLU A 62 7.864 -8.050 -0.414 1.00 0.24 H new ATOM 0 HG2 GLU A 62 7.236 -11.023 -0.223 1.00 0.40 H new ATOM 0 HG3 GLU A 62 8.559 -10.372 -1.169 1.00 0.40 H new ATOM 910 N LYS A 63 6.482 -6.380 1.266 1.00 0.19 N ATOM 911 CA LYS A 63 6.804 -5.348 2.220 1.00 0.20 C ATOM 912 C LYS A 63 5.669 -5.164 3.228 1.00 0.20 C ATOM 913 O LYS A 63 5.948 -5.094 4.423 1.00 0.23 O ATOM 914 CB LYS A 63 7.197 -4.068 1.480 1.00 0.23 C ATOM 915 CG LYS A 63 8.707 -3.810 1.613 1.00 0.30 C ATOM 916 CD LYS A 63 9.513 -4.910 0.895 1.00 0.43 C ATOM 917 CE LYS A 63 10.360 -5.774 1.842 1.00 0.89 C ATOM 918 NZ LYS A 63 10.814 -7.011 1.175 1.00 2.17 N ATOM 0 H LYS A 63 6.295 -6.049 0.319 1.00 0.19 H new ATOM 0 HA LYS A 63 7.669 -5.643 2.814 1.00 0.20 H new ATOM 0 HB2 LYS A 63 6.928 -4.153 0.427 1.00 0.23 H new ATOM 0 HB3 LYS A 63 6.641 -3.222 1.884 1.00 0.23 H new ATOM 0 HG2 LYS A 63 8.953 -2.836 1.189 1.00 0.30 H new ATOM 0 HG3 LYS A 63 8.984 -3.778 2.667 1.00 0.30 H new ATOM 0 HD2 LYS A 63 8.824 -5.554 0.348 1.00 0.43 H new ATOM 0 HD3 LYS A 63 10.168 -4.445 0.158 1.00 0.43 H new ATOM 0 HE2 LYS A 63 11.224 -5.204 2.183 1.00 0.89 H new ATOM 0 HE3 LYS A 63 9.776 -6.028 2.727 1.00 0.89 H new ATOM 0 HZ1 LYS A 63 11.663 -7.372 1.655 1.00 2.17 H new ATOM 0 HZ2 LYS A 63 10.060 -7.726 1.220 1.00 2.17 H new ATOM 0 HZ3 LYS A 63 11.039 -6.807 0.180 1.00 2.17 H new ATOM 932 N ILE A 64 4.410 -5.093 2.783 1.00 0.19 N ATOM 933 CA ILE A 64 3.259 -4.900 3.649 1.00 0.20 C ATOM 934 C ILE A 64 3.308 -5.903 4.816 1.00 0.20 C ATOM 935 O ILE A 64 3.153 -5.516 5.975 1.00 0.21 O ATOM 936 CB ILE A 64 1.946 -5.056 2.865 1.00 0.20 C ATOM 937 CG1 ILE A 64 1.667 -3.971 1.815 1.00 0.27 C ATOM 938 CG2 ILE A 64 0.787 -5.091 3.859 1.00 0.22 C ATOM 939 CD1 ILE A 64 1.264 -2.626 2.403 1.00 0.44 C ATOM 0 H ILE A 64 4.166 -5.170 1.796 1.00 0.19 H new ATOM 0 HA ILE A 64 3.294 -3.886 4.047 1.00 0.20 H new ATOM 0 HB ILE A 64 2.048 -5.983 2.302 1.00 0.20 H new ATOM 0 HG12 ILE A 64 2.559 -3.835 1.203 1.00 0.27 H new ATOM 0 HG13 ILE A 64 0.875 -4.318 1.152 1.00 0.27 H new ATOM 0 HG21 ILE A 64 -0.153 -5.201 3.318 1.00 0.22 H new ATOM 0 HG22 ILE A 64 0.916 -5.933 4.539 1.00 0.22 H new ATOM 0 HG23 ILE A 64 0.770 -4.163 4.431 1.00 0.22 H new ATOM 0 HD11 ILE A 64 1.085 -1.915 1.596 1.00 0.44 H new ATOM 0 HD12 ILE A 64 0.354 -2.744 2.991 1.00 0.44 H new ATOM 0 HD13 ILE A 64 2.064 -2.254 3.043 1.00 0.44 H new ATOM 951 N GLU A 65 3.556 -7.184 4.510 1.00 0.20 N ATOM 952 CA GLU A 65 3.735 -8.211 5.529 1.00 0.23 C ATOM 953 C GLU A 65 4.719 -7.725 6.596 1.00 0.27 C ATOM 954 O GLU A 65 4.433 -7.750 7.791 1.00 0.34 O ATOM 955 CB GLU A 65 4.195 -9.510 4.853 1.00 0.21 C ATOM 956 CG GLU A 65 2.997 -10.295 4.290 1.00 0.23 C ATOM 957 CD GLU A 65 2.328 -11.200 5.324 1.00 0.36 C ATOM 958 OE1 GLU A 65 2.570 -10.989 6.532 1.00 1.35 O ATOM 959 OE2 GLU A 65 1.584 -12.102 4.882 1.00 1.48 O ATOM 0 H GLU A 65 3.637 -7.529 3.554 1.00 0.20 H new ATOM 0 HA GLU A 65 2.792 -8.413 6.038 1.00 0.23 H new ATOM 0 HB2 GLU A 65 4.892 -9.278 4.048 1.00 0.21 H new ATOM 0 HB3 GLU A 65 4.733 -10.127 5.572 1.00 0.21 H new ATOM 0 HG2 GLU A 65 2.260 -9.591 3.902 1.00 0.23 H new ATOM 0 HG3 GLU A 65 3.332 -10.902 3.449 1.00 0.23 H new ATOM 966 N LYS A 66 5.881 -7.232 6.164 1.00 0.25 N ATOM 967 CA LYS A 66 6.936 -6.815 7.068 1.00 0.30 C ATOM 968 C LYS A 66 6.583 -5.532 7.817 1.00 0.29 C ATOM 969 O LYS A 66 6.995 -5.363 8.962 1.00 0.34 O ATOM 970 CB LYS A 66 8.238 -6.635 6.290 1.00 0.34 C ATOM 971 CG LYS A 66 9.448 -6.911 7.203 1.00 0.58 C ATOM 972 CD LYS A 66 10.161 -8.215 6.812 1.00 1.18 C ATOM 973 CE LYS A 66 11.163 -7.991 5.672 1.00 2.09 C ATOM 974 NZ LYS A 66 12.405 -7.350 6.154 1.00 3.41 N ATOM 0 H LYS A 66 6.110 -7.114 5.177 1.00 0.25 H new ATOM 0 HA LYS A 66 7.060 -7.597 7.817 1.00 0.30 H new ATOM 0 HB2 LYS A 66 8.256 -7.312 5.436 1.00 0.34 H new ATOM 0 HB3 LYS A 66 8.296 -5.621 5.894 1.00 0.34 H new ATOM 0 HG2 LYS A 66 10.149 -6.079 7.141 1.00 0.58 H new ATOM 0 HG3 LYS A 66 9.117 -6.973 8.240 1.00 0.58 H new ATOM 0 HD2 LYS A 66 10.681 -8.620 7.680 1.00 1.18 H new ATOM 0 HD3 LYS A 66 9.423 -8.957 6.508 1.00 1.18 H new ATOM 0 HE2 LYS A 66 11.404 -8.947 5.206 1.00 2.09 H new ATOM 0 HE3 LYS A 66 10.706 -7.368 4.903 1.00 2.09 H new ATOM 0 HZ1 LYS A 66 13.091 -7.291 5.374 1.00 3.41 H new ATOM 0 HZ2 LYS A 66 12.190 -6.393 6.499 1.00 3.41 H new ATOM 0 HZ3 LYS A 66 12.809 -7.914 6.929 1.00 3.41 H new ATOM 988 N LEU A 67 5.834 -4.620 7.183 1.00 0.25 N ATOM 989 CA LEU A 67 5.239 -3.487 7.873 1.00 0.26 C ATOM 990 C LEU A 67 4.431 -3.968 9.089 1.00 0.25 C ATOM 991 O LEU A 67 4.273 -3.211 10.045 1.00 0.24 O ATOM 992 CB LEU A 67 4.379 -2.666 6.895 1.00 0.25 C ATOM 993 CG LEU A 67 5.115 -1.589 6.085 1.00 0.32 C ATOM 994 CD1 LEU A 67 5.704 -0.507 6.993 1.00 0.87 C ATOM 995 CD2 LEU A 67 6.185 -2.105 5.124 1.00 0.57 C ATOM 0 H LEU A 67 5.629 -4.653 6.184 1.00 0.25 H new ATOM 0 HA LEU A 67 6.028 -2.834 8.246 1.00 0.26 H new ATOM 0 HB2 LEU A 67 3.903 -3.354 6.197 1.00 0.25 H new ATOM 0 HB3 LEU A 67 3.582 -2.184 7.461 1.00 0.25 H new ATOM 0 HG LEU A 67 4.336 -1.162 5.453 1.00 0.32 H new ATOM 0 HD11 LEU A 67 6.217 0.238 6.385 1.00 0.87 H new ATOM 0 HD12 LEU A 67 4.902 -0.027 7.555 1.00 0.87 H new ATOM 0 HD13 LEU A 67 6.412 -0.960 7.687 1.00 0.87 H new ATOM 0 HD21 LEU A 67 6.642 -1.264 4.603 1.00 0.57 H new ATOM 0 HD22 LEU A 67 6.949 -2.643 5.685 1.00 0.57 H new ATOM 0 HD23 LEU A 67 5.728 -2.777 4.397 1.00 0.57 H new ATOM 1007 N GLY A 68 3.949 -5.217 9.068 1.00 0.28 N ATOM 1008 CA GLY A 68 3.346 -5.887 10.209 1.00 0.26 C ATOM 1009 C GLY A 68 1.835 -5.971 10.046 1.00 0.26 C ATOM 1010 O GLY A 68 1.105 -5.926 11.035 1.00 0.30 O ATOM 0 H GLY A 68 3.972 -5.798 8.230 1.00 0.28 H new ATOM 0 HA2 GLY A 68 3.762 -6.889 10.310 1.00 0.26 H new ATOM 0 HA3 GLY A 68 3.589 -5.347 11.124 1.00 0.26 H new ATOM 1014 N TYR A 69 1.364 -6.054 8.799 1.00 0.27 N ATOM 1015 CA TYR A 69 -0.054 -6.077 8.464 1.00 0.30 C ATOM 1016 C TYR A 69 -0.164 -6.927 7.213 1.00 0.23 C ATOM 1017 O TYR A 69 0.853 -7.149 6.567 1.00 0.22 O ATOM 1018 CB TYR A 69 -0.541 -4.651 8.165 1.00 0.32 C ATOM 1019 CG TYR A 69 -0.298 -3.654 9.281 1.00 0.32 C ATOM 1020 CD1 TYR A 69 0.971 -3.069 9.413 1.00 1.49 C ATOM 1021 CD2 TYR A 69 -1.330 -3.279 10.159 1.00 1.69 C ATOM 1022 CE1 TYR A 69 1.240 -2.194 10.474 1.00 1.53 C ATOM 1023 CE2 TYR A 69 -1.079 -2.348 11.183 1.00 1.69 C ATOM 1024 CZ TYR A 69 0.220 -1.847 11.372 1.00 0.46 C ATOM 1025 OH TYR A 69 0.500 -1.028 12.425 1.00 0.69 O ATOM 0 H TYR A 69 1.972 -6.108 7.982 1.00 0.27 H new ATOM 0 HA TYR A 69 -0.657 -6.474 9.281 1.00 0.30 H new ATOM 0 HB2 TYR A 69 -0.046 -4.294 7.262 1.00 0.32 H new ATOM 0 HB3 TYR A 69 -1.609 -4.683 7.951 1.00 0.32 H new ATOM 0 HD1 TYR A 69 1.744 -3.294 8.693 1.00 1.49 H new ATOM 0 HD2 TYR A 69 -2.316 -3.706 10.047 1.00 1.69 H new ATOM 0 HE1 TYR A 69 2.232 -1.787 10.600 1.00 1.53 H new ATOM 0 HE2 TYR A 69 -1.884 -2.019 11.823 1.00 1.69 H new ATOM 0 HH TYR A 69 -0.313 -0.883 12.952 1.00 0.69 H new ATOM 1035 N HIS A 70 -1.363 -7.366 6.831 1.00 0.33 N ATOM 1036 CA HIS A 70 -1.559 -7.925 5.516 1.00 0.38 C ATOM 1037 C HIS A 70 -2.607 -7.105 4.777 1.00 0.28 C ATOM 1038 O HIS A 70 -3.585 -6.634 5.361 1.00 0.29 O ATOM 1039 CB HIS A 70 -1.838 -9.424 5.581 1.00 0.82 C ATOM 1040 CG HIS A 70 -2.951 -9.894 6.475 1.00 1.22 C ATOM 1041 ND1 HIS A 70 -2.829 -10.867 7.442 1.00 2.80 N ATOM 1042 CD2 HIS A 70 -4.286 -9.663 6.289 1.00 1.71 C ATOM 1043 CE1 HIS A 70 -4.069 -11.185 7.856 1.00 3.30 C ATOM 1044 NE2 HIS A 70 -4.989 -10.474 7.183 1.00 2.45 N ATOM 0 H HIS A 70 -2.199 -7.341 7.415 1.00 0.33 H new ATOM 0 HA HIS A 70 -0.642 -7.855 4.931 1.00 0.38 H new ATOM 0 HB2 HIS A 70 -2.054 -9.768 4.569 1.00 0.82 H new ATOM 0 HB3 HIS A 70 -0.921 -9.921 5.898 1.00 0.82 H new ATOM 0 HD2 HIS A 70 -4.720 -8.976 5.578 1.00 1.71 H new ATOM 0 HE1 HIS A 70 -4.294 -11.911 8.623 1.00 3.30 H new ATOM 0 HE2 HIS A 70 -6.001 -10.518 7.301 1.00 2.45 H new ATOM 1052 N VAL A 71 -2.333 -6.912 3.490 1.00 0.29 N ATOM 1053 CA VAL A 71 -3.224 -6.311 2.512 1.00 0.28 C ATOM 1054 C VAL A 71 -3.974 -7.427 1.786 1.00 0.29 C ATOM 1055 O VAL A 71 -3.389 -8.473 1.507 1.00 0.44 O ATOM 1056 CB VAL A 71 -2.423 -5.403 1.562 1.00 0.32 C ATOM 1057 CG1 VAL A 71 -1.416 -6.172 0.700 1.00 0.39 C ATOM 1058 CG2 VAL A 71 -3.320 -4.587 0.636 1.00 0.46 C ATOM 0 H VAL A 71 -1.438 -7.185 3.084 1.00 0.29 H new ATOM 0 HA VAL A 71 -3.964 -5.673 2.995 1.00 0.28 H new ATOM 0 HB VAL A 71 -1.879 -4.732 2.227 1.00 0.32 H new ATOM 0 HG11 VAL A 71 -0.884 -5.475 0.053 1.00 0.39 H new ATOM 0 HG12 VAL A 71 -0.702 -6.685 1.345 1.00 0.39 H new ATOM 0 HG13 VAL A 71 -1.944 -6.904 0.089 1.00 0.39 H new ATOM 0 HG21 VAL A 71 -2.703 -3.964 -0.012 1.00 0.46 H new ATOM 0 HG22 VAL A 71 -3.922 -5.261 0.026 1.00 0.46 H new ATOM 0 HG23 VAL A 71 -3.976 -3.952 1.231 1.00 0.46 H new ATOM 1068 N VAL A 72 -5.258 -7.218 1.491 1.00 0.24 N ATOM 1069 CA VAL A 72 -6.045 -8.146 0.689 1.00 0.32 C ATOM 1070 C VAL A 72 -6.072 -7.653 -0.750 1.00 0.49 C ATOM 1071 O VAL A 72 -5.757 -6.499 -1.014 1.00 1.03 O ATOM 1072 CB VAL A 72 -7.474 -8.287 1.235 1.00 0.49 C ATOM 1073 CG1 VAL A 72 -7.480 -8.354 2.759 1.00 1.33 C ATOM 1074 CG2 VAL A 72 -8.417 -7.171 0.781 1.00 1.50 C ATOM 0 H VAL A 72 -5.779 -6.399 1.803 1.00 0.24 H new ATOM 0 HA VAL A 72 -5.582 -9.132 0.735 1.00 0.32 H new ATOM 0 HB VAL A 72 -7.847 -9.222 0.818 1.00 0.49 H new ATOM 0 HG11 VAL A 72 -8.505 -8.454 3.115 1.00 1.33 H new ATOM 0 HG12 VAL A 72 -6.897 -9.214 3.088 1.00 1.33 H new ATOM 0 HG13 VAL A 72 -7.042 -7.442 3.165 1.00 1.33 H new ATOM 0 HG21 VAL A 72 -9.407 -7.337 1.205 1.00 1.50 H new ATOM 0 HG22 VAL A 72 -8.033 -6.209 1.121 1.00 1.50 H new ATOM 0 HG23 VAL A 72 -8.484 -7.171 -0.307 1.00 1.50 H new