USER MOD reduce.3.24.130724 H: found=0, std=0, add=731, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 731 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 100 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 107 LYS NZ :NH3+ -136:sc= -0.0112 (180deg=-1.48!) USER MOD Set 2.1: A 39 HIS :FLIP no HD1:sc= -3.6! F(o=-7.5,f=-6.1!) USER MOD Set 2.2: A 69 ASN : amide:sc= -2.46 K(o=-6.1,f=-7.5!) USER MOD Set 3.1: A 36 SER OG : rot 107:sc= -4.1! USER MOD Set 3.2: A 57 SER OG : rot -115:sc= -0.291! USER MOD Single : A 32 SER OG : rot 53:sc= -0.582! USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -172:sc=-0.00424 (180deg=-0.0817) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.465 K(o=-0.47,f=-1.5!) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ -167:sc= -0.0437 (180deg=-0.248) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 13:sc= -0.308 USER MOD Single : A 55 SER OG : rot -150:sc= -0.731! USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.188 USER MOD Single : A 61 LYS NZ :NH3+ 163:sc= -0.0381 (180deg=-0.315) USER MOD Single : A 67 SER OG : rot 168:sc= -2.4! USER MOD Single : A 68 THR OG1 : rot -173:sc= -2.58! USER MOD Single : A 70 ASN :FLIP amide:sc= -2.44! F(o=-4.9,f=-2.4!) USER MOD Single : A 75 LYS NZ :NH3+ -131:sc= -0.0103 (180deg=-0.3) USER MOD Single : A 76 LYS NZ :NH3+ 168:sc= -0.0277 (180deg=-0.194) USER MOD Single : A 83 LYS NZ :NH3+ -167:sc= -0.0342 (180deg=-0.271) USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 GLN : amide:sc= -11.2! C(o=-11!,f=-16!) USER MOD Single : A 102 TYR OH : rot -32:sc= -3.79! USER MOD Single : A 103 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 29 -8.186 3.680 -1.486 1.00 1.75 N ATOM 76 CA PRO A 29 -7.043 2.901 -1.033 1.00 1.73 C ATOM 77 C PRO A 29 -6.185 2.398 -2.194 1.00 1.12 C ATOM 78 O PRO A 29 -6.685 2.133 -3.286 1.00 0.97 O ATOM 79 CB PRO A 29 -7.683 1.738 -0.282 1.00 2.28 C ATOM 80 CG PRO A 29 -9.124 1.690 -0.705 1.00 2.24 C ATOM 81 CD PRO A 29 -9.360 2.822 -1.676 1.00 1.93 C ATOM 0 HA PRO A 29 -6.361 3.490 -0.420 1.00 1.73 H new ATOM 0 HB2 PRO A 29 -7.179 0.801 -0.518 1.00 2.28 H new ATOM 0 HB3 PRO A 29 -7.601 1.881 0.795 1.00 2.28 H new ATOM 0 HG2 PRO A 29 -9.353 0.732 -1.172 1.00 2.24 H new ATOM 0 HG3 PRO A 29 -9.779 1.787 0.161 1.00 2.24 H new ATOM 0 HD2 PRO A 29 -9.434 2.463 -2.702 1.00 1.93 H new ATOM 0 HD3 PRO A 29 -10.286 3.353 -1.457 1.00 1.93 H new ATOM 89 N ARG A 30 -4.883 2.300 -1.948 1.00 1.14 N ATOM 90 CA ARG A 30 -3.928 1.867 -2.958 1.00 0.83 C ATOM 91 C ARG A 30 -2.524 1.744 -2.357 1.00 0.77 C ATOM 92 O ARG A 30 -2.275 2.172 -1.235 1.00 1.19 O ATOM 93 CB ARG A 30 -3.919 2.848 -4.131 1.00 1.44 C ATOM 94 CG ARG A 30 -4.790 2.412 -5.297 1.00 2.12 C ATOM 95 CD ARG A 30 -5.695 3.538 -5.772 1.00 2.57 C ATOM 96 NE ARG A 30 -4.939 4.629 -6.383 1.00 3.02 N ATOM 97 CZ ARG A 30 -5.488 5.562 -7.155 1.00 3.70 C ATOM 98 NH1 ARG A 30 -6.789 5.537 -7.407 1.00 4.01 N ATOM 99 NH2 ARG A 30 -4.734 6.521 -7.678 1.00 4.42 N ATOM 0 H ARG A 30 -4.462 2.518 -1.045 1.00 1.14 H new ATOM 0 HA ARG A 30 -4.232 0.886 -3.322 1.00 0.83 H new ATOM 0 HB2 ARG A 30 -4.257 3.823 -3.781 1.00 1.44 H new ATOM 0 HB3 ARG A 30 -2.894 2.973 -4.481 1.00 1.44 H new ATOM 0 HG2 ARG A 30 -4.157 2.081 -6.121 1.00 2.12 H new ATOM 0 HG3 ARG A 30 -5.397 1.558 -4.998 1.00 2.12 H new ATOM 0 HD2 ARG A 30 -6.413 3.146 -6.493 1.00 2.57 H new ATOM 0 HD3 ARG A 30 -6.268 3.922 -4.928 1.00 2.57 H new ATOM 0 HE ARG A 30 -3.935 4.677 -6.208 1.00 3.02 H new ATOM 0 HH11 ARG A 30 -7.372 4.801 -7.008 1.00 4.01 H new ATOM 0 HH12 ARG A 30 -7.208 6.254 -8.000 1.00 4.01 H new ATOM 0 HH21 ARG A 30 -3.732 6.543 -7.488 1.00 4.42 H new ATOM 0 HH22 ARG A 30 -5.156 7.236 -8.270 1.00 4.42 H new ATOM 113 N LEU A 31 -1.602 1.155 -3.094 1.00 0.67 N ATOM 114 CA LEU A 31 -0.235 1.016 -2.604 1.00 0.66 C ATOM 115 C LEU A 31 0.488 2.344 -2.709 1.00 0.79 C ATOM 116 O LEU A 31 1.103 2.615 -3.721 1.00 1.21 O ATOM 117 CB LEU A 31 0.497 -0.009 -3.469 1.00 0.92 C ATOM 118 CG LEU A 31 1.881 -0.499 -3.011 1.00 0.91 C ATOM 119 CD1 LEU A 31 2.627 -1.090 -4.182 1.00 1.49 C ATOM 120 CD2 LEU A 31 2.720 0.577 -2.346 1.00 1.39 C ATOM 0 H LEU A 31 -1.766 0.768 -4.023 1.00 0.67 H new ATOM 0 HA LEU A 31 -0.255 0.694 -1.563 1.00 0.66 H new ATOM 0 HB2 LEU A 31 -0.148 -0.882 -3.567 1.00 0.92 H new ATOM 0 HB3 LEU A 31 0.609 0.418 -4.466 1.00 0.92 H new ATOM 0 HG LEU A 31 1.705 -1.260 -2.250 1.00 0.91 H new ATOM 0 HD11 LEU A 31 3.607 -1.436 -3.852 1.00 1.49 H new ATOM 0 HD12 LEU A 31 2.063 -1.931 -4.586 1.00 1.49 H new ATOM 0 HD13 LEU A 31 2.751 -0.331 -4.955 1.00 1.49 H new ATOM 0 HD21 LEU A 31 3.682 0.158 -2.050 1.00 1.39 H new ATOM 0 HD22 LEU A 31 2.882 1.397 -3.046 1.00 1.39 H new ATOM 0 HD23 LEU A 31 2.200 0.950 -1.464 1.00 1.39 H new ATOM 132 N SER A 32 0.457 3.151 -1.661 1.00 0.65 N ATOM 133 CA SER A 32 1.173 4.428 -1.692 1.00 0.88 C ATOM 134 C SER A 32 1.723 4.819 -0.352 1.00 0.67 C ATOM 135 O SER A 32 0.978 5.282 0.499 1.00 1.05 O ATOM 136 CB SER A 32 0.261 5.547 -2.149 1.00 1.42 C ATOM 137 OG SER A 32 -0.849 5.675 -1.277 1.00 1.57 O ATOM 0 H SER A 32 -0.043 2.956 -0.793 1.00 0.65 H new ATOM 0 HA SER A 32 1.998 4.283 -2.389 1.00 0.88 H new ATOM 0 HB2 SER A 32 0.815 6.485 -2.180 1.00 1.42 H new ATOM 0 HB3 SER A 32 -0.087 5.348 -3.163 1.00 1.42 H new ATOM 0 HG SER A 32 -0.531 5.765 -0.354 1.00 1.57 H new ATOM 143 N VAL A 33 3.022 4.733 -0.187 1.00 0.65 N ATOM 144 CA VAL A 33 3.619 5.190 1.056 1.00 0.78 C ATOM 145 C VAL A 33 5.086 5.503 0.961 1.00 0.74 C ATOM 146 O VAL A 33 5.863 4.857 0.264 1.00 1.28 O ATOM 147 CB VAL A 33 3.411 4.268 2.274 1.00 1.59 C ATOM 148 CG1 VAL A 33 3.662 5.039 3.563 1.00 2.53 C ATOM 149 CG2 VAL A 33 2.016 3.680 2.301 1.00 2.05 C ATOM 0 H VAL A 33 3.676 4.361 -0.876 1.00 0.65 H new ATOM 0 HA VAL A 33 3.058 6.109 1.224 1.00 0.78 H new ATOM 0 HB VAL A 33 4.123 3.447 2.189 1.00 1.59 H new ATOM 0 HG11 VAL A 33 3.512 4.378 4.417 1.00 2.53 H new ATOM 0 HG12 VAL A 33 4.685 5.414 3.569 1.00 2.53 H new ATOM 0 HG13 VAL A 33 2.968 5.877 3.627 1.00 2.53 H new ATOM 0 HG21 VAL A 33 1.909 3.036 3.174 1.00 2.05 H new ATOM 0 HG22 VAL A 33 1.283 4.485 2.352 1.00 2.05 H new ATOM 0 HG23 VAL A 33 1.850 3.095 1.396 1.00 2.05 H new ATOM 159 N PHE A 34 5.460 6.473 1.757 1.00 0.53 N ATOM 160 CA PHE A 34 6.830 6.845 1.911 1.00 0.78 C ATOM 161 C PHE A 34 7.037 7.484 3.285 1.00 0.52 C ATOM 162 O PHE A 34 6.940 8.696 3.404 1.00 0.90 O ATOM 163 CB PHE A 34 7.201 7.777 0.785 1.00 1.43 C ATOM 164 CG PHE A 34 6.431 9.062 0.804 1.00 1.74 C ATOM 165 CD1 PHE A 34 5.052 9.057 0.705 1.00 1.73 C ATOM 166 CD2 PHE A 34 7.092 10.277 0.919 1.00 2.51 C ATOM 167 CE1 PHE A 34 4.340 10.240 0.718 1.00 2.58 C ATOM 168 CE2 PHE A 34 6.383 11.464 0.933 1.00 3.37 C ATOM 169 CZ PHE A 34 5.003 11.443 0.848 1.00 3.43 C ATOM 0 H PHE A 34 4.812 7.026 2.317 1.00 0.53 H new ATOM 0 HA PHE A 34 7.481 5.972 1.862 1.00 0.78 H new ATOM 0 HB2 PHE A 34 8.267 7.999 0.842 1.00 1.43 H new ATOM 0 HB3 PHE A 34 7.031 7.273 -0.166 1.00 1.43 H new ATOM 0 HD1 PHE A 34 4.526 8.118 0.617 1.00 1.73 H new ATOM 0 HD2 PHE A 34 8.169 10.295 0.998 1.00 2.51 H new ATOM 0 HE1 PHE A 34 3.264 10.224 0.626 1.00 2.58 H new ATOM 0 HE2 PHE A 34 6.906 12.406 1.010 1.00 3.37 H new ATOM 0 HZ PHE A 34 4.445 12.367 0.883 1.00 3.43 H new ATOM 179 N ARG A 35 7.358 6.705 4.309 1.00 0.77 N ATOM 180 CA ARG A 35 7.595 7.274 5.633 1.00 0.81 C ATOM 181 C ARG A 35 7.934 6.205 6.669 1.00 0.85 C ATOM 182 O ARG A 35 7.059 5.472 7.129 1.00 1.32 O ATOM 183 CB ARG A 35 6.364 8.055 6.106 1.00 1.41 C ATOM 184 CG ARG A 35 6.682 9.146 7.115 1.00 2.08 C ATOM 185 CD ARG A 35 7.145 8.565 8.441 1.00 2.72 C ATOM 186 NE ARG A 35 6.154 7.661 9.017 1.00 3.21 N ATOM 187 CZ ARG A 35 5.054 8.077 9.637 1.00 3.85 C ATOM 188 NH1 ARG A 35 4.810 9.375 9.758 1.00 4.13 N ATOM 189 NH2 ARG A 35 4.197 7.196 10.136 1.00 4.60 N ATOM 0 H ARG A 35 7.460 5.692 4.253 1.00 0.77 H new ATOM 0 HA ARG A 35 8.451 7.942 5.540 1.00 0.81 H new ATOM 0 HB2 ARG A 35 5.875 8.504 5.241 1.00 1.41 H new ATOM 0 HB3 ARG A 35 5.652 7.359 6.549 1.00 1.41 H new ATOM 0 HG2 ARG A 35 7.457 9.799 6.713 1.00 2.08 H new ATOM 0 HG3 ARG A 35 5.797 9.762 7.276 1.00 2.08 H new ATOM 0 HD2 ARG A 35 8.083 8.029 8.294 1.00 2.72 H new ATOM 0 HD3 ARG A 35 7.347 9.375 9.141 1.00 2.72 H new ATOM 0 HE ARG A 35 6.314 6.657 8.940 1.00 3.21 H new ATOM 0 HH11 ARG A 35 5.467 10.055 9.375 1.00 4.13 H new ATOM 0 HH12 ARG A 35 3.966 9.693 10.234 1.00 4.13 H new ATOM 0 HH21 ARG A 35 4.381 6.197 10.044 1.00 4.60 H new ATOM 0 HH22 ARG A 35 3.354 7.518 10.611 1.00 4.60 H new ATOM 203 N SER A 36 9.195 6.157 7.064 1.00 0.55 N ATOM 204 CA SER A 36 9.653 5.221 8.085 1.00 0.74 C ATOM 205 C SER A 36 10.573 5.942 9.057 1.00 0.79 C ATOM 206 O SER A 36 11.791 5.862 8.921 1.00 1.07 O ATOM 207 CB SER A 36 10.399 4.040 7.459 1.00 0.84 C ATOM 208 OG SER A 36 10.337 2.901 8.298 1.00 1.50 O ATOM 0 H SER A 36 9.928 6.760 6.691 1.00 0.55 H new ATOM 0 HA SER A 36 8.780 4.835 8.611 1.00 0.74 H new ATOM 0 HB2 SER A 36 9.965 3.805 6.487 1.00 0.84 H new ATOM 0 HB3 SER A 36 11.440 4.313 7.286 1.00 0.84 H new ATOM 0 HG SER A 36 9.725 2.242 7.910 1.00 1.50 H new ATOM 214 N ASN A 37 9.994 6.645 10.027 1.00 1.08 N ATOM 215 CA ASN A 37 10.782 7.387 11.010 1.00 1.18 C ATOM 216 C ASN A 37 11.815 8.285 10.321 1.00 1.17 C ATOM 217 O ASN A 37 11.556 9.463 10.071 1.00 1.97 O ATOM 218 CB ASN A 37 11.473 6.424 11.979 1.00 1.30 C ATOM 219 CG ASN A 37 10.480 5.662 12.832 1.00 1.89 C ATOM 220 OD1 ASN A 37 10.043 4.569 12.471 1.00 2.57 O ATOM 221 ND2 ASN A 37 10.114 6.238 13.970 1.00 2.42 N ATOM 0 H ASN A 37 8.985 6.717 10.154 1.00 1.08 H new ATOM 0 HA ASN A 37 10.103 8.024 11.576 1.00 1.18 H new ATOM 0 HB2 ASN A 37 12.082 5.718 11.415 1.00 1.30 H new ATOM 0 HB3 ASN A 37 12.150 6.984 12.624 1.00 1.30 H new ATOM 0 HD21 ASN A 37 9.445 5.774 14.585 1.00 2.42 H new ATOM 0 HD22 ASN A 37 10.501 7.145 14.230 1.00 2.42 H new ATOM 228 N LYS A 38 12.980 7.719 10.011 1.00 0.96 N ATOM 229 CA LYS A 38 14.048 8.455 9.345 1.00 0.85 C ATOM 230 C LYS A 38 14.229 7.982 7.900 1.00 0.75 C ATOM 231 O LYS A 38 14.800 8.691 7.071 1.00 1.11 O ATOM 232 CB LYS A 38 15.361 8.267 10.108 1.00 0.86 C ATOM 233 CG LYS A 38 15.393 8.960 11.462 1.00 1.05 C ATOM 234 CD LYS A 38 16.736 8.771 12.150 1.00 1.75 C ATOM 235 CE LYS A 38 16.705 9.267 13.587 1.00 2.20 C ATOM 236 NZ LYS A 38 16.306 10.699 13.673 1.00 2.60 N ATOM 0 H LYS A 38 13.207 6.745 10.213 1.00 0.96 H new ATOM 0 HA LYS A 38 13.773 9.510 9.332 1.00 0.85 H new ATOM 0 HB2 LYS A 38 15.536 7.201 10.252 1.00 0.86 H new ATOM 0 HB3 LYS A 38 16.181 8.645 9.498 1.00 0.86 H new ATOM 0 HG2 LYS A 38 15.195 10.024 11.333 1.00 1.05 H new ATOM 0 HG3 LYS A 38 14.599 8.563 12.095 1.00 1.05 H new ATOM 0 HD2 LYS A 38 17.008 7.715 12.135 1.00 1.75 H new ATOM 0 HD3 LYS A 38 17.507 9.307 11.596 1.00 1.75 H new ATOM 0 HE2 LYS A 38 16.008 8.661 14.165 1.00 2.20 H new ATOM 0 HE3 LYS A 38 17.689 9.137 14.037 1.00 2.20 H new ATOM 0 HZ1 LYS A 38 16.427 11.035 14.650 1.00 2.60 H new ATOM 0 HZ2 LYS A 38 16.902 11.264 13.036 1.00 2.60 H new ATOM 0 HZ3 LYS A 38 15.309 10.799 13.394 1.00 2.60 H new ATOM 250 N HIS A 39 13.758 6.770 7.612 1.00 0.56 N ATOM 251 CA HIS A 39 13.883 6.182 6.280 1.00 0.60 C ATOM 252 C HIS A 39 12.515 6.038 5.611 1.00 0.52 C ATOM 253 O HIS A 39 11.494 6.196 6.259 1.00 0.67 O ATOM 254 CB HIS A 39 14.585 4.832 6.389 1.00 0.80 C ATOM 255 CG HIS A 39 15.758 4.869 7.321 1.00 1.26 C ATOM 256 ND1 HIS A 39 16.505 5.910 7.764 1.00 1.26 N flip ATOM 257 CD2 HIS A 39 16.271 3.748 7.933 1.00 1.99 C flip ATOM 258 CE1 HIS A 39 17.440 5.401 8.628 1.00 1.96 C flip ATOM 259 NE2 HIS A 39 17.277 4.095 8.715 1.00 2.40 N flip ATOM 0 H HIS A 39 13.283 6.173 8.289 1.00 0.56 H new ATOM 0 HA HIS A 39 14.480 6.845 5.653 1.00 0.60 H new ATOM 0 HB2 HIS A 39 13.873 4.083 6.736 1.00 0.80 H new ATOM 0 HB3 HIS A 39 14.920 4.520 5.400 1.00 0.80 H new ATOM 0 HD2 HIS A 39 15.907 2.741 7.795 1.00 1.99 H new ATOM 0 HE1 HIS A 39 18.189 5.976 9.152 1.00 1.96 H new ATOM 0 HE2 HIS A 39 17.833 3.461 9.289 1.00 2.40 H new ATOM 268 N ILE A 40 12.508 5.778 4.305 1.00 0.50 N ATOM 269 CA ILE A 40 11.261 5.651 3.537 1.00 0.51 C ATOM 270 C ILE A 40 10.439 4.409 3.916 1.00 0.46 C ATOM 271 O ILE A 40 10.956 3.455 4.498 1.00 0.68 O ATOM 272 CB ILE A 40 11.564 5.606 2.027 1.00 0.60 C ATOM 273 CG1 ILE A 40 12.365 6.838 1.614 1.00 1.21 C ATOM 274 CG2 ILE A 40 10.283 5.505 1.214 1.00 1.29 C ATOM 275 CD1 ILE A 40 11.661 8.147 1.907 1.00 2.23 C ATOM 0 H ILE A 40 13.354 5.650 3.750 1.00 0.50 H new ATOM 0 HA ILE A 40 10.664 6.529 3.784 1.00 0.51 H new ATOM 0 HB ILE A 40 12.159 4.715 1.825 1.00 0.60 H new ATOM 0 HG12 ILE A 40 13.324 6.827 2.132 1.00 1.21 H new ATOM 0 HG13 ILE A 40 12.578 6.781 0.547 1.00 1.21 H new ATOM 0 HG21 ILE A 40 10.527 5.475 0.152 1.00 1.29 H new ATOM 0 HG22 ILE A 40 9.748 4.596 1.489 1.00 1.29 H new ATOM 0 HG23 ILE A 40 9.654 6.372 1.417 1.00 1.29 H new ATOM 0 HD11 ILE A 40 12.290 8.978 1.587 1.00 2.23 H new ATOM 0 HD12 ILE A 40 10.714 8.180 1.368 1.00 2.23 H new ATOM 0 HD13 ILE A 40 11.472 8.227 2.977 1.00 2.23 H new ATOM 287 N TYR A 41 9.148 4.442 3.558 1.00 0.36 N ATOM 288 CA TYR A 41 8.212 3.352 3.821 1.00 0.31 C ATOM 289 C TYR A 41 7.128 3.317 2.773 1.00 0.36 C ATOM 290 O TYR A 41 6.279 4.198 2.758 1.00 0.46 O ATOM 291 CB TYR A 41 7.496 3.539 5.149 1.00 0.31 C ATOM 292 CG TYR A 41 6.919 2.263 5.703 1.00 0.33 C ATOM 293 CD1 TYR A 41 6.339 1.274 4.886 1.00 0.30 C ATOM 294 CD2 TYR A 41 7.003 2.016 7.060 1.00 0.48 C ATOM 295 CE1 TYR A 41 5.875 0.106 5.428 1.00 0.38 C ATOM 296 CE2 TYR A 41 6.530 0.843 7.602 1.00 0.57 C ATOM 297 CZ TYR A 41 5.968 -0.111 6.784 1.00 0.53 C ATOM 298 OH TYR A 41 5.501 -1.286 7.324 1.00 0.63 O ATOM 0 H TYR A 41 8.725 5.234 3.074 1.00 0.36 H new ATOM 0 HA TYR A 41 8.805 2.438 3.823 1.00 0.31 H new ATOM 0 HB2 TYR A 41 8.194 3.958 5.874 1.00 0.31 H new ATOM 0 HB3 TYR A 41 6.694 4.266 5.022 1.00 0.31 H new ATOM 0 HD1 TYR A 41 6.259 1.438 3.822 1.00 0.30 H new ATOM 0 HD2 TYR A 41 7.448 2.757 7.707 1.00 0.48 H new ATOM 0 HE1 TYR A 41 5.435 -0.647 4.791 1.00 0.38 H new ATOM 0 HE2 TYR A 41 6.599 0.671 8.666 1.00 0.57 H new ATOM 0 HH TYR A 41 5.644 -1.280 8.294 1.00 0.63 H new ATOM 308 N ALA A 42 7.096 2.270 1.960 1.00 0.47 N ATOM 309 CA ALA A 42 6.022 2.136 0.978 1.00 0.60 C ATOM 310 C ALA A 42 5.089 1.030 1.439 1.00 0.48 C ATOM 311 O ALA A 42 5.565 -0.038 1.849 1.00 0.57 O ATOM 312 CB ALA A 42 6.574 1.839 -0.408 1.00 0.92 C ATOM 0 H ALA A 42 7.783 1.516 1.957 1.00 0.47 H new ATOM 0 HA ALA A 42 5.476 3.076 0.905 1.00 0.60 H new ATOM 0 HB1 ALA A 42 5.750 1.745 -1.115 1.00 0.92 H new ATOM 0 HB2 ALA A 42 7.230 2.652 -0.720 1.00 0.92 H new ATOM 0 HB3 ALA A 42 7.139 0.907 -0.383 1.00 0.92 H new ATOM 318 N GLN A 43 3.770 1.282 1.403 1.00 0.45 N ATOM 319 CA GLN A 43 2.819 0.277 1.858 1.00 0.39 C ATOM 320 C GLN A 43 1.707 0.013 0.848 1.00 0.40 C ATOM 321 O GLN A 43 1.060 0.944 0.350 1.00 0.51 O ATOM 322 CB GLN A 43 2.209 0.652 3.204 1.00 0.39 C ATOM 323 CG GLN A 43 2.061 -0.530 4.151 1.00 0.99 C ATOM 324 CD GLN A 43 1.213 -0.208 5.369 1.00 1.33 C ATOM 325 OE1 GLN A 43 0.517 -1.076 5.899 1.00 2.05 O ATOM 326 NE2 GLN A 43 1.269 1.039 5.827 1.00 1.85 N ATOM 0 H GLN A 43 3.354 2.152 1.071 1.00 0.45 H new ATOM 0 HA GLN A 43 3.393 -0.643 1.969 1.00 0.39 H new ATOM 0 HB2 GLN A 43 2.831 1.412 3.677 1.00 0.39 H new ATOM 0 HB3 GLN A 43 1.229 1.100 3.038 1.00 0.39 H new ATOM 0 HG2 GLN A 43 1.613 -1.366 3.614 1.00 0.99 H new ATOM 0 HG3 GLN A 43 3.049 -0.853 4.478 1.00 0.99 H new ATOM 0 HE21 GLN A 43 1.858 1.728 5.359 1.00 1.85 H new ATOM 0 HE22 GLN A 43 0.723 1.306 6.646 1.00 1.85 H new ATOM 335 N ILE A 44 1.476 -1.271 0.570 1.00 0.43 N ATOM 336 CA ILE A 44 0.442 -1.688 -0.359 1.00 0.45 C ATOM 337 C ILE A 44 -0.876 -1.844 0.354 1.00 0.48 C ATOM 338 O ILE A 44 -1.055 -2.806 1.105 1.00 0.60 O ATOM 339 CB ILE A 44 0.754 -3.044 -1.051 1.00 0.49 C ATOM 340 CG1 ILE A 44 2.266 -3.334 -1.068 1.00 0.65 C ATOM 341 CG2 ILE A 44 0.172 -3.065 -2.470 1.00 0.51 C ATOM 342 CD1 ILE A 44 2.643 -4.542 -1.897 1.00 0.86 C ATOM 0 H ILE A 44 2.001 -2.042 0.983 1.00 0.43 H new ATOM 0 HA ILE A 44 0.398 -0.906 -1.117 1.00 0.45 H new ATOM 0 HB ILE A 44 0.279 -3.836 -0.471 1.00 0.49 H new ATOM 0 HG12 ILE A 44 2.790 -2.460 -1.455 1.00 0.65 H new ATOM 0 HG13 ILE A 44 2.610 -3.485 -0.045 1.00 0.65 H new ATOM 0 HG21 ILE A 44 0.399 -4.021 -2.942 1.00 0.51 H new ATOM 0 HG22 ILE A 44 -0.909 -2.931 -2.422 1.00 0.51 H new ATOM 0 HG23 ILE A 44 0.612 -2.258 -3.056 1.00 0.51 H new ATOM 0 HD11 ILE A 44 3.723 -4.684 -1.862 1.00 0.86 H new ATOM 0 HD12 ILE A 44 2.147 -5.427 -1.497 1.00 0.86 H new ATOM 0 HD13 ILE A 44 2.331 -4.386 -2.930 1.00 0.86 H new ATOM 354 N ILE A 45 -1.812 -0.928 0.110 1.00 0.52 N ATOM 355 CA ILE A 45 -3.113 -1.044 0.726 1.00 0.56 C ATOM 356 C ILE A 45 -4.169 -1.124 -0.360 1.00 0.54 C ATOM 357 O ILE A 45 -4.367 -0.186 -1.149 1.00 0.63 O ATOM 358 CB ILE A 45 -3.380 0.080 1.743 1.00 0.69 C ATOM 359 CG1 ILE A 45 -4.754 -0.072 2.424 1.00 0.76 C ATOM 360 CG2 ILE A 45 -3.223 1.441 1.095 1.00 0.82 C ATOM 361 CD1 ILE A 45 -5.943 0.079 1.501 1.00 1.19 C ATOM 0 H ILE A 45 -1.690 -0.118 -0.497 1.00 0.52 H new ATOM 0 HA ILE A 45 -3.151 -1.963 1.310 1.00 0.56 H new ATOM 0 HB ILE A 45 -2.631 -0.004 2.531 1.00 0.69 H new ATOM 0 HG12 ILE A 45 -4.802 -1.053 2.897 1.00 0.76 H new ATOM 0 HG13 ILE A 45 -4.833 0.670 3.219 1.00 0.76 H new ATOM 0 HG21 ILE A 45 -3.416 2.220 1.833 1.00 0.82 H new ATOM 0 HG22 ILE A 45 -2.208 1.547 0.713 1.00 0.82 H new ATOM 0 HG23 ILE A 45 -3.932 1.536 0.272 1.00 0.82 H new ATOM 0 HD11 ILE A 45 -6.864 -0.044 2.071 1.00 1.19 H new ATOM 0 HD12 ILE A 45 -5.927 1.070 1.046 1.00 1.19 H new ATOM 0 HD13 ILE A 45 -5.896 -0.680 0.720 1.00 1.19 H new ATOM 373 N ASP A 46 -4.794 -2.295 -0.395 1.00 0.53 N ATOM 374 CA ASP A 46 -5.808 -2.651 -1.394 1.00 0.59 C ATOM 375 C ASP A 46 -6.904 -1.633 -1.552 1.00 0.59 C ATOM 376 O ASP A 46 -7.551 -1.220 -0.592 1.00 0.62 O ATOM 377 CB ASP A 46 -6.444 -3.985 -1.045 1.00 0.68 C ATOM 378 CG ASP A 46 -7.179 -3.951 0.280 1.00 0.66 C ATOM 379 OD1 ASP A 46 -8.335 -3.481 0.306 1.00 0.74 O ATOM 380 OD2 ASP A 46 -6.598 -4.394 1.292 1.00 0.89 O ATOM 0 H ASP A 46 -4.611 -3.039 0.278 1.00 0.53 H new ATOM 0 HA ASP A 46 -5.271 -2.699 -2.341 1.00 0.59 H new ATOM 0 HB2 ASP A 46 -7.139 -4.270 -1.835 1.00 0.68 H new ATOM 0 HB3 ASP A 46 -5.672 -4.753 -1.008 1.00 0.68 H new ATOM 385 N ASP A 47 -7.117 -1.281 -2.809 1.00 0.86 N ATOM 386 CA ASP A 47 -8.138 -0.338 -3.198 1.00 0.96 C ATOM 387 C ASP A 47 -9.539 -0.917 -2.928 1.00 1.01 C ATOM 388 O ASP A 47 -9.844 -1.287 -1.793 1.00 0.96 O ATOM 389 CB ASP A 47 -7.929 0.029 -4.672 1.00 1.17 C ATOM 390 CG ASP A 47 -7.882 -1.192 -5.570 1.00 1.66 C ATOM 391 OD1 ASP A 47 -6.793 -1.789 -5.703 1.00 2.45 O ATOM 392 OD2 ASP A 47 -8.934 -1.553 -6.140 1.00 1.96 O ATOM 0 H ASP A 47 -6.577 -1.649 -3.592 1.00 0.86 H new ATOM 0 HA ASP A 47 -8.062 0.572 -2.603 1.00 0.96 H new ATOM 0 HB2 ASP A 47 -8.735 0.686 -4.998 1.00 1.17 H new ATOM 0 HB3 ASP A 47 -7.000 0.589 -4.776 1.00 1.17 H new ATOM 397 N THR A 48 -10.394 -0.990 -3.948 1.00 1.33 N ATOM 398 CA THR A 48 -11.744 -1.514 -3.778 1.00 1.52 C ATOM 399 C THR A 48 -11.849 -2.983 -4.191 1.00 1.57 C ATOM 400 O THR A 48 -12.890 -3.609 -3.999 1.00 1.64 O ATOM 401 CB THR A 48 -12.736 -0.680 -4.590 1.00 1.97 C ATOM 402 OG1 THR A 48 -12.402 -0.705 -5.966 1.00 2.28 O ATOM 403 CG2 THR A 48 -12.792 0.770 -4.157 1.00 2.12 C ATOM 0 H THR A 48 -10.174 -0.693 -4.899 1.00 1.33 H new ATOM 0 HA THR A 48 -11.985 -1.450 -2.717 1.00 1.52 H new ATOM 0 HB THR A 48 -13.711 -1.134 -4.412 1.00 1.97 H new ATOM 0 HG1 THR A 48 -13.049 -0.168 -6.469 1.00 2.28 H new ATOM 0 HG21 THR A 48 -13.514 1.306 -4.773 1.00 2.12 H new ATOM 0 HG22 THR A 48 -13.094 0.826 -3.111 1.00 2.12 H new ATOM 0 HG23 THR A 48 -11.808 1.223 -4.275 1.00 2.12 H new ATOM 411 N LYS A 49 -10.781 -3.532 -4.766 1.00 1.64 N ATOM 412 CA LYS A 49 -10.798 -4.923 -5.203 1.00 1.82 C ATOM 413 C LYS A 49 -10.048 -5.829 -4.232 1.00 2.06 C ATOM 414 O LYS A 49 -9.682 -6.952 -4.578 1.00 2.71 O ATOM 415 CB LYS A 49 -10.210 -5.046 -6.610 1.00 2.07 C ATOM 416 CG LYS A 49 -11.161 -4.590 -7.705 1.00 2.73 C ATOM 417 CD LYS A 49 -10.542 -4.744 -9.085 1.00 3.33 C ATOM 418 CE LYS A 49 -11.502 -4.306 -10.180 1.00 3.64 C ATOM 419 NZ LYS A 49 -12.750 -5.118 -10.185 1.00 4.26 N ATOM 0 H LYS A 49 -9.904 -3.041 -4.938 1.00 1.64 H new ATOM 0 HA LYS A 49 -11.838 -5.250 -5.223 1.00 1.82 H new ATOM 0 HB2 LYS A 49 -9.295 -4.457 -6.666 1.00 2.07 H new ATOM 0 HB3 LYS A 49 -9.932 -6.085 -6.790 1.00 2.07 H new ATOM 0 HG2 LYS A 49 -12.082 -5.170 -7.652 1.00 2.73 H new ATOM 0 HG3 LYS A 49 -11.431 -3.547 -7.541 1.00 2.73 H new ATOM 0 HD2 LYS A 49 -9.628 -4.152 -9.143 1.00 3.33 H new ATOM 0 HD3 LYS A 49 -10.258 -5.784 -9.243 1.00 3.33 H new ATOM 0 HE2 LYS A 49 -11.754 -3.255 -10.042 1.00 3.64 H new ATOM 0 HE3 LYS A 49 -11.010 -4.391 -11.149 1.00 3.64 H new ATOM 0 HZ1 LYS A 49 -13.274 -4.943 -11.066 1.00 4.26 H new ATOM 0 HZ2 LYS A 49 -12.508 -6.127 -10.121 1.00 4.26 H new ATOM 0 HZ3 LYS A 49 -13.341 -4.851 -9.372 1.00 4.26 H new ATOM 433 N SER A 50 -9.839 -5.342 -3.013 1.00 1.82 N ATOM 434 CA SER A 50 -9.149 -6.112 -1.987 1.00 2.14 C ATOM 435 C SER A 50 -7.749 -6.518 -2.436 1.00 1.89 C ATOM 436 O SER A 50 -7.482 -6.685 -3.625 1.00 2.60 O ATOM 437 CB SER A 50 -9.960 -7.357 -1.623 1.00 2.65 C ATOM 438 OG SER A 50 -11.241 -7.004 -1.130 1.00 3.31 O ATOM 0 H SER A 50 -10.139 -4.415 -2.712 1.00 1.82 H new ATOM 0 HA SER A 50 -9.050 -5.475 -1.108 1.00 2.14 H new ATOM 0 HB2 SER A 50 -10.067 -7.994 -2.501 1.00 2.65 H new ATOM 0 HB3 SER A 50 -9.425 -7.937 -0.871 1.00 2.65 H new ATOM 0 HG SER A 50 -11.741 -7.817 -0.906 1.00 3.31 H new ATOM 444 N ALA A 51 -6.861 -6.666 -1.462 1.00 1.33 N ATOM 445 CA ALA A 51 -5.478 -7.042 -1.711 1.00 1.15 C ATOM 446 C ALA A 51 -4.689 -6.971 -0.407 1.00 1.13 C ATOM 447 O ALA A 51 -5.259 -7.134 0.672 1.00 1.56 O ATOM 448 CB ALA A 51 -4.862 -6.141 -2.778 1.00 1.20 C ATOM 0 H ALA A 51 -7.081 -6.528 -0.476 1.00 1.33 H new ATOM 0 HA ALA A 51 -5.444 -8.065 -2.085 1.00 1.15 H new ATOM 0 HB1 ALA A 51 -3.827 -6.437 -2.951 1.00 1.20 H new ATOM 0 HB2 ALA A 51 -5.427 -6.237 -3.705 1.00 1.20 H new ATOM 0 HB3 ALA A 51 -4.891 -5.105 -2.441 1.00 1.20 H new ATOM 454 N THR A 52 -3.386 -6.732 -0.494 1.00 1.05 N ATOM 455 CA THR A 52 -2.561 -6.653 0.700 1.00 1.07 C ATOM 456 C THR A 52 -2.612 -5.269 1.329 1.00 0.91 C ATOM 457 O THR A 52 -2.875 -4.274 0.656 1.00 1.28 O ATOM 458 CB THR A 52 -1.117 -7.046 0.394 1.00 1.64 C ATOM 459 OG1 THR A 52 -0.607 -6.293 -0.691 1.00 2.30 O ATOM 460 CG2 THR A 52 -0.956 -8.513 0.056 1.00 2.34 C ATOM 0 H THR A 52 -2.884 -6.591 -1.371 1.00 1.05 H new ATOM 0 HA THR A 52 -2.969 -7.362 1.421 1.00 1.07 H new ATOM 0 HB THR A 52 -0.562 -6.838 1.309 1.00 1.64 H new ATOM 0 HG1 THR A 52 -1.209 -5.544 -0.881 1.00 2.30 H new ATOM 0 HG21 THR A 52 0.093 -8.726 -0.151 1.00 2.34 H new ATOM 0 HG22 THR A 52 -1.290 -9.119 0.898 1.00 2.34 H new ATOM 0 HG23 THR A 52 -1.555 -8.752 -0.823 1.00 2.34 H new ATOM 468 N ILE A 53 -2.372 -5.234 2.637 1.00 1.13 N ATOM 469 CA ILE A 53 -2.385 -3.994 3.404 1.00 1.60 C ATOM 470 C ILE A 53 -1.108 -3.885 4.225 1.00 1.49 C ATOM 471 O ILE A 53 -1.127 -3.474 5.385 1.00 2.03 O ATOM 472 CB ILE A 53 -3.602 -3.931 4.346 1.00 2.38 C ATOM 473 CG1 ILE A 53 -4.825 -4.527 3.651 1.00 2.64 C ATOM 474 CG2 ILE A 53 -3.870 -2.496 4.776 1.00 3.14 C ATOM 475 CD1 ILE A 53 -6.037 -4.652 4.549 1.00 2.95 C ATOM 0 H ILE A 53 -2.164 -6.063 3.193 1.00 1.13 H new ATOM 0 HA ILE A 53 -2.450 -3.164 2.701 1.00 1.60 H new ATOM 0 HB ILE A 53 -3.389 -4.515 5.241 1.00 2.38 H new ATOM 0 HG12 ILE A 53 -5.082 -3.906 2.793 1.00 2.64 H new ATOM 0 HG13 ILE A 53 -4.567 -5.513 3.265 1.00 2.64 H new ATOM 0 HG21 ILE A 53 -4.733 -2.471 5.441 1.00 3.14 H new ATOM 0 HG22 ILE A 53 -2.998 -2.104 5.299 1.00 3.14 H new ATOM 0 HG23 ILE A 53 -4.071 -1.884 3.897 1.00 3.14 H new ATOM 0 HD11 ILE A 53 -6.865 -5.083 3.985 1.00 2.95 H new ATOM 0 HD12 ILE A 53 -5.799 -5.298 5.394 1.00 2.95 H new ATOM 0 HD13 ILE A 53 -6.322 -3.666 4.915 1.00 2.95 H new ATOM 487 N VAL A 54 0.000 -4.270 3.603 1.00 0.90 N ATOM 488 CA VAL A 54 1.310 -4.239 4.255 1.00 0.93 C ATOM 489 C VAL A 54 2.418 -4.051 3.228 1.00 0.65 C ATOM 490 O VAL A 54 2.142 -3.948 2.036 1.00 0.59 O ATOM 491 CB VAL A 54 1.579 -5.532 5.047 1.00 1.31 C ATOM 492 CG1 VAL A 54 0.628 -5.642 6.229 1.00 1.86 C ATOM 493 CG2 VAL A 54 1.458 -6.747 4.140 1.00 2.03 C ATOM 0 H VAL A 54 0.020 -4.610 2.642 1.00 0.90 H new ATOM 0 HA VAL A 54 1.302 -3.397 4.947 1.00 0.93 H new ATOM 0 HB VAL A 54 2.598 -5.496 5.433 1.00 1.31 H new ATOM 0 HG11 VAL A 54 0.833 -6.562 6.777 1.00 1.86 H new ATOM 0 HG12 VAL A 54 0.769 -4.787 6.890 1.00 1.86 H new ATOM 0 HG13 VAL A 54 -0.401 -5.656 5.868 1.00 1.86 H new ATOM 0 HG21 VAL A 54 1.651 -7.652 4.716 1.00 2.03 H new ATOM 0 HG22 VAL A 54 0.452 -6.791 3.722 1.00 2.03 H new ATOM 0 HG23 VAL A 54 2.184 -6.670 3.330 1.00 2.03 H new ATOM 503 N SER A 55 3.673 -4.002 3.687 1.00 0.71 N ATOM 504 CA SER A 55 4.791 -3.812 2.767 1.00 0.61 C ATOM 505 C SER A 55 6.155 -3.829 3.462 1.00 0.71 C ATOM 506 O SER A 55 6.438 -4.731 4.250 1.00 0.96 O ATOM 507 CB SER A 55 4.609 -2.510 2.036 1.00 0.64 C ATOM 508 OG SER A 55 5.566 -2.352 1.004 1.00 1.38 O ATOM 0 H SER A 55 3.934 -4.089 4.669 1.00 0.71 H new ATOM 0 HA SER A 55 4.786 -4.653 2.073 1.00 0.61 H new ATOM 0 HB2 SER A 55 3.606 -2.468 1.612 1.00 0.64 H new ATOM 0 HB3 SER A 55 4.693 -1.682 2.740 1.00 0.64 H new ATOM 0 HG SER A 55 5.759 -1.399 0.880 1.00 1.38 H new ATOM 514 N ALA A 56 7.027 -2.852 3.138 1.00 0.63 N ATOM 515 CA ALA A 56 8.355 -2.839 3.724 1.00 0.77 C ATOM 516 C ALA A 56 8.947 -1.453 3.960 1.00 0.58 C ATOM 517 O ALA A 56 8.783 -0.504 3.165 1.00 0.59 O ATOM 518 CB ALA A 56 9.307 -3.632 2.857 1.00 1.17 C ATOM 0 H ALA A 56 6.831 -2.088 2.491 1.00 0.63 H new ATOM 0 HA ALA A 56 8.232 -3.289 4.709 1.00 0.77 H new ATOM 0 HB1 ALA A 56 10.302 -3.618 3.302 1.00 1.17 H new ATOM 0 HB2 ALA A 56 8.958 -4.662 2.781 1.00 1.17 H new ATOM 0 HB3 ALA A 56 9.349 -3.188 1.862 1.00 1.17 H new ATOM 524 N SER A 57 9.676 -1.397 5.073 1.00 0.52 N ATOM 525 CA SER A 57 10.403 -0.223 5.512 1.00 0.47 C ATOM 526 C SER A 57 11.393 -0.642 6.593 1.00 0.59 C ATOM 527 O SER A 57 11.610 -1.833 6.784 1.00 0.87 O ATOM 528 CB SER A 57 9.454 0.841 5.992 1.00 0.51 C ATOM 529 OG SER A 57 9.382 0.877 7.405 1.00 1.46 O ATOM 0 H SER A 57 9.775 -2.191 5.706 1.00 0.52 H new ATOM 0 HA SER A 57 10.958 0.211 4.680 1.00 0.47 H new ATOM 0 HB2 SER A 57 9.777 1.813 5.619 1.00 0.51 H new ATOM 0 HB3 SER A 57 8.461 0.656 5.581 1.00 0.51 H new ATOM 0 HG SER A 57 8.477 0.634 7.693 1.00 1.46 H new ATOM 535 N THR A 58 11.988 0.312 7.300 1.00 0.75 N ATOM 536 CA THR A 58 12.956 -0.035 8.337 1.00 0.94 C ATOM 537 C THR A 58 12.324 -0.853 9.459 1.00 1.00 C ATOM 538 O THR A 58 13.013 -1.641 10.101 1.00 1.41 O ATOM 539 CB THR A 58 13.645 1.208 8.904 1.00 1.24 C ATOM 540 OG1 THR A 58 14.516 0.857 9.973 1.00 1.39 O ATOM 541 CG2 THR A 58 12.676 2.246 9.424 1.00 1.99 C ATOM 0 H THR A 58 11.823 1.311 7.180 1.00 0.75 H new ATOM 0 HA THR A 58 13.713 -0.656 7.859 1.00 0.94 H new ATOM 0 HB THR A 58 14.197 1.638 8.068 1.00 1.24 H new ATOM 0 HG1 THR A 58 14.948 1.665 10.321 1.00 1.39 H new ATOM 0 HG21 THR A 58 13.231 3.100 9.811 1.00 1.99 H new ATOM 0 HG22 THR A 58 12.024 2.574 8.614 1.00 1.99 H new ATOM 0 HG23 THR A 58 12.073 1.813 10.222 1.00 1.99 H new ATOM 549 N LEU A 59 11.008 -0.724 9.674 1.00 1.17 N ATOM 550 CA LEU A 59 10.345 -1.543 10.697 1.00 1.34 C ATOM 551 C LEU A 59 10.650 -2.988 10.342 1.00 1.38 C ATOM 552 O LEU A 59 11.120 -3.779 11.158 1.00 1.80 O ATOM 553 CB LEU A 59 8.838 -1.292 10.710 1.00 1.71 C ATOM 554 CG LEU A 59 8.414 0.054 11.303 1.00 1.41 C ATOM 555 CD1 LEU A 59 8.923 0.189 12.728 1.00 1.74 C ATOM 556 CD2 LEU A 59 8.924 1.200 10.444 1.00 1.87 C ATOM 0 H LEU A 59 10.397 -0.081 9.170 1.00 1.17 H new ATOM 0 HA LEU A 59 10.707 -1.295 11.695 1.00 1.34 H new ATOM 0 HB2 LEU A 59 8.465 -1.356 9.688 1.00 1.71 H new ATOM 0 HB3 LEU A 59 8.356 -2.090 11.276 1.00 1.71 H new ATOM 0 HG LEU A 59 7.325 0.096 11.320 1.00 1.41 H new ATOM 0 HD11 LEU A 59 8.613 1.151 13.135 1.00 1.74 H new ATOM 0 HD12 LEU A 59 8.510 -0.614 13.339 1.00 1.74 H new ATOM 0 HD13 LEU A 59 10.011 0.126 12.733 1.00 1.74 H new ATOM 0 HD21 LEU A 59 8.613 2.149 10.881 1.00 1.87 H new ATOM 0 HD22 LEU A 59 10.012 1.162 10.396 1.00 1.87 H new ATOM 0 HD23 LEU A 59 8.513 1.112 9.438 1.00 1.87 H new ATOM 568 N ASP A 60 10.492 -3.232 9.050 1.00 1.26 N ATOM 569 CA ASP A 60 10.838 -4.478 8.397 1.00 1.54 C ATOM 570 C ASP A 60 10.472 -5.774 9.093 1.00 1.37 C ATOM 571 O ASP A 60 10.338 -5.869 10.312 1.00 1.36 O ATOM 572 CB ASP A 60 12.345 -4.483 8.230 1.00 2.10 C ATOM 573 CG ASP A 60 13.078 -4.844 9.522 1.00 2.87 C ATOM 574 OD1 ASP A 60 13.057 -6.033 9.903 1.00 3.17 O ATOM 575 OD2 ASP A 60 13.667 -3.940 10.146 1.00 3.56 O ATOM 0 H ASP A 60 10.105 -2.541 8.407 1.00 1.26 H new ATOM 0 HA ASP A 60 10.249 -4.480 7.480 1.00 1.54 H new ATOM 0 HB2 ASP A 60 12.618 -5.194 7.451 1.00 2.10 H new ATOM 0 HB3 ASP A 60 12.673 -3.500 7.893 1.00 2.10 H new ATOM 580 N LYS A 61 10.465 -6.795 8.255 1.00 1.65 N ATOM 581 CA LYS A 61 10.296 -8.156 8.677 1.00 1.85 C ATOM 582 C LYS A 61 11.699 -8.727 8.888 1.00 1.82 C ATOM 583 O LYS A 61 12.092 -9.094 9.995 1.00 1.93 O ATOM 584 CB LYS A 61 9.552 -8.945 7.603 1.00 2.35 C ATOM 585 CG LYS A 61 9.042 -10.303 8.066 1.00 2.39 C ATOM 586 CD LYS A 61 10.179 -11.217 8.496 1.00 2.98 C ATOM 587 CE LYS A 61 9.690 -12.634 8.752 1.00 3.67 C ATOM 588 NZ LYS A 61 9.202 -13.293 7.507 1.00 4.11 N ATOM 0 H LYS A 61 10.579 -6.690 7.247 1.00 1.65 H new ATOM 0 HA LYS A 61 9.711 -8.218 9.595 1.00 1.85 H new ATOM 0 HB2 LYS A 61 8.707 -8.352 7.253 1.00 2.35 H new ATOM 0 HB3 LYS A 61 10.215 -9.090 6.750 1.00 2.35 H new ATOM 0 HG2 LYS A 61 8.351 -10.167 8.898 1.00 2.39 H new ATOM 0 HG3 LYS A 61 8.481 -10.775 7.259 1.00 2.39 H new ATOM 0 HD2 LYS A 61 10.948 -11.231 7.724 1.00 2.98 H new ATOM 0 HD3 LYS A 61 10.642 -10.822 9.400 1.00 2.98 H new ATOM 0 HE2 LYS A 61 10.500 -13.224 9.181 1.00 3.67 H new ATOM 0 HE3 LYS A 61 8.887 -12.612 9.489 1.00 3.67 H new ATOM 0 HZ1 LYS A 61 9.151 -14.321 7.655 1.00 4.11 H new ATOM 0 HZ2 LYS A 61 8.256 -12.930 7.270 1.00 4.11 H new ATOM 0 HZ3 LYS A 61 9.857 -13.088 6.726 1.00 4.11 H new ATOM 602 N GLU A 62 12.437 -8.789 7.769 1.00 1.86 N ATOM 603 CA GLU A 62 13.808 -9.304 7.725 1.00 1.95 C ATOM 604 C GLU A 62 14.899 -8.231 7.916 1.00 1.79 C ATOM 605 O GLU A 62 15.941 -8.513 8.507 1.00 1.95 O ATOM 606 CB GLU A 62 14.039 -10.012 6.390 1.00 2.09 C ATOM 607 CG GLU A 62 15.417 -10.639 6.264 1.00 2.41 C ATOM 608 CD GLU A 62 15.653 -11.736 7.283 1.00 3.00 C ATOM 609 OE1 GLU A 62 15.333 -12.904 6.981 1.00 3.14 O ATOM 610 OE2 GLU A 62 16.155 -11.426 8.383 1.00 3.80 O ATOM 0 H GLU A 62 12.092 -8.479 6.861 1.00 1.86 H new ATOM 0 HA GLU A 62 13.898 -9.989 8.568 1.00 1.95 H new ATOM 0 HB2 GLU A 62 13.283 -10.787 6.264 1.00 2.09 H new ATOM 0 HB3 GLU A 62 13.899 -9.296 5.580 1.00 2.09 H new ATOM 0 HG2 GLU A 62 15.536 -11.048 5.261 1.00 2.41 H new ATOM 0 HG3 GLU A 62 16.176 -9.866 6.385 1.00 2.41 H new ATOM 617 N PHE A 63 14.698 -7.024 7.362 1.00 1.55 N ATOM 618 CA PHE A 63 15.728 -5.967 7.438 1.00 1.41 C ATOM 619 C PHE A 63 16.379 -5.888 8.820 1.00 1.54 C ATOM 620 O PHE A 63 17.532 -5.477 8.945 1.00 1.79 O ATOM 621 CB PHE A 63 15.189 -4.582 7.083 1.00 1.10 C ATOM 622 CG PHE A 63 14.310 -4.496 5.873 1.00 0.91 C ATOM 623 CD1 PHE A 63 14.284 -5.499 4.926 1.00 1.23 C ATOM 624 CD2 PHE A 63 13.490 -3.391 5.702 1.00 0.72 C ATOM 625 CE1 PHE A 63 13.456 -5.401 3.820 1.00 1.22 C ATOM 626 CE2 PHE A 63 12.656 -3.283 4.607 1.00 0.88 C ATOM 627 CZ PHE A 63 12.641 -4.292 3.660 1.00 1.02 C ATOM 0 H PHE A 63 13.849 -6.756 6.865 1.00 1.55 H new ATOM 0 HA PHE A 63 16.474 -6.257 6.698 1.00 1.41 H new ATOM 0 HB2 PHE A 63 14.629 -4.204 7.939 1.00 1.10 H new ATOM 0 HB3 PHE A 63 16.037 -3.913 6.937 1.00 1.10 H new ATOM 0 HD1 PHE A 63 14.914 -6.367 5.048 1.00 1.23 H new ATOM 0 HD2 PHE A 63 13.504 -2.601 6.438 1.00 0.72 H new ATOM 0 HE1 PHE A 63 13.446 -6.189 3.082 1.00 1.22 H new ATOM 0 HE2 PHE A 63 12.020 -2.418 4.490 1.00 0.88 H new ATOM 0 HZ PHE A 63 11.995 -4.215 2.798 1.00 1.02 H new ATOM 637 N GLY A 64 15.641 -6.275 9.853 1.00 1.52 N ATOM 638 CA GLY A 64 16.171 -6.229 11.206 1.00 1.73 C ATOM 639 C GLY A 64 16.489 -4.813 11.667 1.00 1.66 C ATOM 640 O GLY A 64 15.694 -3.899 11.457 1.00 2.32 O ATOM 0 H GLY A 64 14.684 -6.620 9.780 1.00 1.52 H new ATOM 0 HA2 GLY A 64 15.449 -6.675 11.890 1.00 1.73 H new ATOM 0 HA3 GLY A 64 17.076 -6.835 11.258 1.00 1.73 H new ATOM 644 N LEU A 65 17.653 -4.621 12.293 1.00 1.73 N ATOM 645 CA LEU A 65 18.049 -3.292 12.764 1.00 2.08 C ATOM 646 C LEU A 65 18.246 -2.357 11.568 1.00 2.04 C ATOM 647 O LEU A 65 17.265 -1.893 10.985 1.00 2.62 O ATOM 648 CB LEU A 65 19.315 -3.370 13.623 1.00 2.62 C ATOM 649 CG LEU A 65 19.118 -3.968 15.015 1.00 2.98 C ATOM 650 CD1 LEU A 65 18.784 -5.449 14.920 1.00 3.23 C ATOM 651 CD2 LEU A 65 20.360 -3.753 15.867 1.00 3.51 C ATOM 0 H LEU A 65 18.330 -5.359 12.484 1.00 1.73 H new ATOM 0 HA LEU A 65 17.255 -2.889 13.393 1.00 2.08 H new ATOM 0 HB2 LEU A 65 20.060 -3.963 13.092 1.00 2.62 H new ATOM 0 HB3 LEU A 65 19.725 -2.366 13.731 1.00 2.62 H new ATOM 0 HG LEU A 65 18.280 -3.459 15.492 1.00 2.98 H new ATOM 0 HD11 LEU A 65 18.648 -5.856 15.922 1.00 3.23 H new ATOM 0 HD12 LEU A 65 17.866 -5.579 14.347 1.00 3.23 H new ATOM 0 HD13 LEU A 65 19.599 -5.975 14.423 1.00 3.23 H new ATOM 0 HD21 LEU A 65 20.203 -4.185 16.855 1.00 3.51 H new ATOM 0 HD22 LEU A 65 21.215 -4.235 15.392 1.00 3.51 H new ATOM 0 HD23 LEU A 65 20.554 -2.685 15.965 1.00 3.51 H new ATOM 663 N ASP A 66 19.497 -2.104 11.162 1.00 1.94 N ATOM 664 CA ASP A 66 19.741 -1.256 10.002 1.00 2.04 C ATOM 665 C ASP A 66 19.037 -1.866 8.832 1.00 1.41 C ATOM 666 O ASP A 66 19.473 -2.857 8.246 1.00 1.89 O ATOM 667 CB ASP A 66 21.235 -1.080 9.727 1.00 2.97 C ATOM 668 CG ASP A 66 21.975 -0.496 10.915 1.00 4.03 C ATOM 669 OD1 ASP A 66 22.448 -1.281 11.764 1.00 4.42 O ATOM 670 OD2 ASP A 66 22.083 0.746 10.996 1.00 4.70 O ATOM 0 H ASP A 66 20.336 -2.469 11.613 1.00 1.94 H new ATOM 0 HA ASP A 66 19.353 -0.255 10.192 1.00 2.04 H new ATOM 0 HB2 ASP A 66 21.671 -2.045 9.469 1.00 2.97 H new ATOM 0 HB3 ASP A 66 21.369 -0.429 8.863 1.00 2.97 H new ATOM 675 N SER A 67 17.882 -1.306 8.579 1.00 1.46 N ATOM 676 CA SER A 67 17.010 -1.813 7.571 1.00 2.04 C ATOM 677 C SER A 67 16.966 -0.956 6.305 1.00 2.10 C ATOM 678 O SER A 67 17.870 -1.038 5.473 1.00 2.64 O ATOM 679 CB SER A 67 15.648 -1.953 8.224 1.00 2.55 C ATOM 680 OG SER A 67 15.679 -2.927 9.250 1.00 2.95 O ATOM 0 H SER A 67 17.527 -0.486 9.070 1.00 1.46 H new ATOM 0 HA SER A 67 17.378 -2.774 7.210 1.00 2.04 H new ATOM 0 HB2 SER A 67 15.338 -0.993 8.637 1.00 2.55 H new ATOM 0 HB3 SER A 67 14.907 -2.232 7.474 1.00 2.55 H new ATOM 0 HG SER A 67 14.862 -2.863 9.787 1.00 2.95 H new ATOM 686 N THR A 68 15.907 -0.158 6.136 1.00 1.67 N ATOM 687 CA THR A 68 15.760 0.670 4.948 1.00 1.78 C ATOM 688 C THR A 68 17.074 1.341 4.571 1.00 1.59 C ATOM 689 O THR A 68 17.684 0.990 3.560 1.00 2.23 O ATOM 690 CB THR A 68 14.670 1.721 5.147 1.00 2.14 C ATOM 691 OG1 THR A 68 13.449 1.103 5.486 1.00 2.77 O ATOM 692 CG2 THR A 68 14.411 2.559 3.914 1.00 2.70 C ATOM 0 H THR A 68 15.144 -0.072 6.808 1.00 1.67 H new ATOM 0 HA THR A 68 15.467 0.014 4.129 1.00 1.78 H new ATOM 0 HB THR A 68 15.036 2.369 5.944 1.00 2.14 H new ATOM 0 HG1 THR A 68 12.736 1.775 5.503 1.00 2.77 H new ATOM 0 HG21 THR A 68 13.626 3.285 4.126 1.00 2.70 H new ATOM 0 HG22 THR A 68 15.324 3.084 3.632 1.00 2.70 H new ATOM 0 HG23 THR A 68 14.097 1.913 3.094 1.00 2.70 H new ATOM 700 N ASN A 69 17.506 2.314 5.380 1.00 1.07 N ATOM 701 CA ASN A 69 18.747 3.045 5.109 1.00 1.18 C ATOM 702 C ASN A 69 18.779 3.407 3.633 1.00 1.14 C ATOM 703 O ASN A 69 19.784 3.230 2.949 1.00 2.00 O ATOM 704 CB ASN A 69 19.968 2.194 5.471 1.00 1.57 C ATOM 705 CG ASN A 69 19.967 1.756 6.923 1.00 1.96 C ATOM 706 OD1 ASN A 69 20.341 0.628 7.241 1.00 2.86 O ATOM 707 ND2 ASN A 69 19.558 2.650 7.814 1.00 1.89 N ATOM 0 H ASN A 69 17.017 2.612 6.224 1.00 1.07 H new ATOM 0 HA ASN A 69 18.779 3.949 5.718 1.00 1.18 H new ATOM 0 HB2 ASN A 69 19.994 1.313 4.830 1.00 1.57 H new ATOM 0 HB3 ASN A 69 20.875 2.763 5.268 1.00 1.57 H new ATOM 0 HD21 ASN A 69 19.546 2.413 8.806 1.00 1.89 H new ATOM 0 HD22 ASN A 69 19.256 3.575 7.507 1.00 1.89 H new ATOM 714 N ASN A 70 17.604 3.837 3.176 1.00 1.04 N ATOM 715 CA ASN A 70 17.310 4.176 1.786 1.00 1.32 C ATOM 716 C ASN A 70 16.453 3.038 1.226 1.00 1.16 C ATOM 717 O ASN A 70 16.664 1.874 1.562 1.00 1.05 O ATOM 718 CB ASN A 70 18.578 4.452 0.937 1.00 1.70 C ATOM 719 CG ASN A 70 19.095 3.250 0.161 1.00 1.67 C ATOM 720 OD1 ASN A 70 18.777 3.205 -1.127 1.00 2.23 O flip ATOM 721 ND2 ASN A 70 19.783 2.386 0.702 1.00 1.52 N flip ATOM 0 H ASN A 70 16.799 3.964 3.789 1.00 1.04 H new ATOM 0 HA ASN A 70 16.767 5.120 1.741 1.00 1.32 H new ATOM 0 HB2 ASN A 70 18.360 5.256 0.234 1.00 1.70 H new ATOM 0 HB3 ASN A 70 19.369 4.810 1.596 1.00 1.70 H new ATOM 0 HD21 ASN A 70 20.005 2.458 1.695 1.00 1.52 H new ATOM 0 HD22 ASN A 70 20.132 1.597 0.158 1.00 1.52 H new ATOM 728 N ILE A 71 15.451 3.376 0.432 1.00 1.26 N ATOM 729 CA ILE A 71 14.518 2.380 -0.102 1.00 1.24 C ATOM 730 C ILE A 71 15.158 1.076 -0.583 1.00 1.02 C ATOM 731 O ILE A 71 14.452 0.085 -0.715 1.00 0.95 O ATOM 732 CB ILE A 71 13.649 2.944 -1.232 1.00 1.56 C ATOM 733 CG1 ILE A 71 14.509 3.564 -2.346 1.00 1.60 C ATOM 734 CG2 ILE A 71 12.655 3.934 -0.660 1.00 2.25 C ATOM 735 CD1 ILE A 71 15.051 4.946 -2.041 1.00 1.84 C ATOM 0 H ILE A 71 15.257 4.333 0.138 1.00 1.26 H new ATOM 0 HA ILE A 71 13.903 2.134 0.764 1.00 1.24 H new ATOM 0 HB ILE A 71 13.093 2.129 -1.694 1.00 1.56 H new ATOM 0 HG12 ILE A 71 15.347 2.898 -2.551 1.00 1.60 H new ATOM 0 HG13 ILE A 71 13.914 3.616 -3.258 1.00 1.60 H new ATOM 0 HG21 ILE A 71 12.037 4.335 -1.464 1.00 2.25 H new ATOM 0 HG22 ILE A 71 12.020 3.432 0.070 1.00 2.25 H new ATOM 0 HG23 ILE A 71 13.192 4.749 -0.174 1.00 2.25 H new ATOM 0 HD11 ILE A 71 15.644 5.299 -2.885 1.00 1.84 H new ATOM 0 HD12 ILE A 71 14.222 5.632 -1.868 1.00 1.84 H new ATOM 0 HD13 ILE A 71 15.678 4.903 -1.150 1.00 1.84 H new ATOM 747 N GLU A 72 16.463 1.044 -0.853 1.00 1.00 N ATOM 748 CA GLU A 72 17.104 -0.196 -1.316 1.00 0.97 C ATOM 749 C GLU A 72 16.622 -1.406 -0.500 1.00 0.79 C ATOM 750 O GLU A 72 16.116 -2.383 -1.059 1.00 0.78 O ATOM 751 CB GLU A 72 18.628 -0.077 -1.228 1.00 1.11 C ATOM 752 CG GLU A 72 19.291 0.213 -2.564 1.00 1.49 C ATOM 753 CD GLU A 72 20.775 0.500 -2.432 1.00 1.95 C ATOM 754 OE1 GLU A 72 21.129 1.658 -2.127 1.00 2.49 O ATOM 755 OE2 GLU A 72 21.581 -0.433 -2.634 1.00 2.41 O ATOM 0 H GLU A 72 17.090 1.843 -0.763 1.00 1.00 H new ATOM 0 HA GLU A 72 16.821 -0.350 -2.357 1.00 0.97 H new ATOM 0 HB2 GLU A 72 18.883 0.716 -0.525 1.00 1.11 H new ATOM 0 HB3 GLU A 72 19.034 -1.004 -0.823 1.00 1.11 H new ATOM 0 HG2 GLU A 72 19.148 -0.639 -3.228 1.00 1.49 H new ATOM 0 HG3 GLU A 72 18.800 1.067 -3.031 1.00 1.49 H new ATOM 762 N ALA A 73 16.751 -1.324 0.821 1.00 0.70 N ATOM 763 CA ALA A 73 16.299 -2.401 1.697 1.00 0.60 C ATOM 764 C ALA A 73 14.775 -2.497 1.672 1.00 0.54 C ATOM 765 O ALA A 73 14.199 -3.578 1.496 1.00 0.56 O ATOM 766 CB ALA A 73 16.799 -2.175 3.116 1.00 0.66 C ATOM 0 H ALA A 73 17.163 -0.527 1.307 1.00 0.70 H new ATOM 0 HA ALA A 73 16.711 -3.343 1.335 1.00 0.60 H new ATOM 0 HB1 ALA A 73 16.454 -2.986 3.757 1.00 0.66 H new ATOM 0 HB2 ALA A 73 17.889 -2.150 3.118 1.00 0.66 H new ATOM 0 HB3 ALA A 73 16.413 -1.227 3.491 1.00 0.66 H new ATOM 772 N ALA A 74 14.123 -1.351 1.831 1.00 0.56 N ATOM 773 CA ALA A 74 12.670 -1.298 1.806 1.00 0.65 C ATOM 774 C ALA A 74 12.146 -1.929 0.525 1.00 0.63 C ATOM 775 O ALA A 74 11.038 -2.453 0.489 1.00 0.73 O ATOM 776 CB ALA A 74 12.185 0.137 1.925 1.00 0.77 C ATOM 0 H ALA A 74 14.578 -0.450 1.978 1.00 0.56 H new ATOM 0 HA ALA A 74 12.287 -1.860 2.658 1.00 0.65 H new ATOM 0 HB1 ALA A 74 11.095 0.156 1.904 1.00 0.77 H new ATOM 0 HB2 ALA A 74 12.538 0.564 2.864 1.00 0.77 H new ATOM 0 HB3 ALA A 74 12.574 0.723 1.092 1.00 0.77 H new ATOM 782 N LYS A 75 12.963 -1.881 -0.522 1.00 0.60 N ATOM 783 CA LYS A 75 12.601 -2.457 -1.808 1.00 0.69 C ATOM 784 C LYS A 75 12.706 -3.969 -1.735 1.00 0.68 C ATOM 785 O LYS A 75 11.956 -4.690 -2.392 1.00 0.81 O ATOM 786 CB LYS A 75 13.507 -1.913 -2.915 1.00 0.81 C ATOM 787 CG LYS A 75 13.263 -2.556 -4.271 1.00 1.26 C ATOM 788 CD LYS A 75 14.141 -1.938 -5.348 1.00 1.49 C ATOM 789 CE LYS A 75 13.969 -2.646 -6.682 1.00 1.90 C ATOM 790 NZ LYS A 75 14.383 -4.075 -6.609 1.00 2.16 N ATOM 0 H LYS A 75 13.885 -1.446 -0.502 1.00 0.60 H new ATOM 0 HA LYS A 75 11.573 -2.180 -2.044 1.00 0.69 H new ATOM 0 HB2 LYS A 75 13.357 -0.837 -3.000 1.00 0.81 H new ATOM 0 HB3 LYS A 75 14.548 -2.068 -2.630 1.00 0.81 H new ATOM 0 HG2 LYS A 75 13.461 -3.626 -4.208 1.00 1.26 H new ATOM 0 HG3 LYS A 75 12.214 -2.442 -4.545 1.00 1.26 H new ATOM 0 HD2 LYS A 75 13.892 -0.883 -5.460 1.00 1.49 H new ATOM 0 HD3 LYS A 75 15.185 -1.988 -5.040 1.00 1.49 H new ATOM 0 HE2 LYS A 75 12.926 -2.585 -6.993 1.00 1.90 H new ATOM 0 HE3 LYS A 75 14.559 -2.135 -7.443 1.00 1.90 H new ATOM 0 HZ1 LYS A 75 15.019 -4.293 -7.403 1.00 2.16 H new ATOM 0 HZ2 LYS A 75 14.878 -4.247 -5.711 1.00 2.16 H new ATOM 0 HZ3 LYS A 75 13.541 -4.683 -6.662 1.00 2.16 H new ATOM 804 N LYS A 76 13.633 -4.443 -0.906 1.00 0.60 N ATOM 805 CA LYS A 76 13.822 -5.878 -0.722 1.00 0.66 C ATOM 806 C LYS A 76 12.490 -6.525 -0.371 1.00 0.60 C ATOM 807 O LYS A 76 11.974 -7.362 -1.116 1.00 0.68 O ATOM 808 CB LYS A 76 14.838 -6.154 0.388 1.00 0.73 C ATOM 809 CG LYS A 76 15.064 -7.632 0.651 1.00 0.96 C ATOM 810 CD LYS A 76 15.599 -7.871 2.054 1.00 1.23 C ATOM 811 CE LYS A 76 15.768 -9.354 2.340 1.00 2.08 C ATOM 812 NZ LYS A 76 16.731 -9.993 1.403 1.00 2.52 N ATOM 0 H LYS A 76 14.261 -3.858 -0.355 1.00 0.60 H new ATOM 0 HA LYS A 76 14.203 -6.301 -1.651 1.00 0.66 H new ATOM 0 HB2 LYS A 76 15.788 -5.691 0.122 1.00 0.73 H new ATOM 0 HB3 LYS A 76 14.498 -5.678 1.307 1.00 0.73 H new ATOM 0 HG2 LYS A 76 14.127 -8.174 0.520 1.00 0.96 H new ATOM 0 HG3 LYS A 76 15.767 -8.030 -0.081 1.00 0.96 H new ATOM 0 HD2 LYS A 76 16.558 -7.365 2.170 1.00 1.23 H new ATOM 0 HD3 LYS A 76 14.918 -7.434 2.784 1.00 1.23 H new ATOM 0 HE2 LYS A 76 16.114 -9.489 3.365 1.00 2.08 H new ATOM 0 HE3 LYS A 76 14.801 -9.851 2.262 1.00 2.08 H new ATOM 0 HZ1 LYS A 76 16.974 -10.943 1.750 1.00 2.52 H new ATOM 0 HZ2 LYS A 76 16.300 -10.068 0.460 1.00 2.52 H new ATOM 0 HZ3 LYS A 76 17.593 -9.415 1.344 1.00 2.52 H new ATOM 826 N VAL A 77 11.921 -6.111 0.756 1.00 0.54 N ATOM 827 CA VAL A 77 10.629 -6.640 1.180 1.00 0.59 C ATOM 828 C VAL A 77 9.495 -5.858 0.520 1.00 0.57 C ATOM 829 O VAL A 77 8.447 -6.419 0.200 1.00 0.62 O ATOM 830 CB VAL A 77 10.469 -6.640 2.718 1.00 0.76 C ATOM 831 CG1 VAL A 77 9.056 -7.042 3.126 1.00 1.04 C ATOM 832 CG2 VAL A 77 11.483 -7.578 3.352 1.00 1.61 C ATOM 0 H VAL A 77 12.328 -5.419 1.386 1.00 0.54 H new ATOM 0 HA VAL A 77 10.582 -7.680 0.857 1.00 0.59 H new ATOM 0 HB VAL A 77 10.649 -5.626 3.075 1.00 0.76 H new ATOM 0 HG11 VAL A 77 8.975 -7.033 4.213 1.00 1.04 H new ATOM 0 HG12 VAL A 77 8.341 -6.337 2.703 1.00 1.04 H new ATOM 0 HG13 VAL A 77 8.841 -8.044 2.755 1.00 1.04 H new ATOM 0 HG21 VAL A 77 11.360 -7.569 4.435 1.00 1.61 H new ATOM 0 HG22 VAL A 77 11.327 -8.590 2.978 1.00 1.61 H new ATOM 0 HG23 VAL A 77 12.491 -7.249 3.099 1.00 1.61 H new ATOM 842 N GLY A 78 9.726 -4.567 0.286 1.00 0.61 N ATOM 843 CA GLY A 78 8.730 -3.736 -0.373 1.00 0.76 C ATOM 844 C GLY A 78 8.303 -4.376 -1.683 1.00 0.78 C ATOM 845 O GLY A 78 7.143 -4.304 -2.089 1.00 0.94 O ATOM 0 H GLY A 78 10.586 -4.081 0.541 1.00 0.61 H new ATOM 0 HA2 GLY A 78 7.865 -3.607 0.277 1.00 0.76 H new ATOM 0 HA3 GLY A 78 9.139 -2.743 -0.560 1.00 0.76 H new ATOM 849 N GLU A 79 9.262 -5.030 -2.332 1.00 0.70 N ATOM 850 CA GLU A 79 9.007 -5.717 -3.586 1.00 0.82 C ATOM 851 C GLU A 79 8.363 -7.067 -3.304 1.00 0.77 C ATOM 852 O GLU A 79 7.412 -7.465 -3.977 1.00 0.79 O ATOM 853 CB GLU A 79 10.309 -5.906 -4.370 1.00 0.91 C ATOM 854 CG GLU A 79 10.134 -6.690 -5.660 1.00 1.18 C ATOM 855 CD GLU A 79 11.402 -6.730 -6.490 1.00 1.88 C ATOM 856 OE1 GLU A 79 11.615 -5.796 -7.292 1.00 2.16 O ATOM 857 OE2 GLU A 79 12.181 -7.695 -6.340 1.00 2.67 O ATOM 0 H GLU A 79 10.226 -5.096 -2.005 1.00 0.70 H new ATOM 0 HA GLU A 79 8.330 -5.113 -4.189 1.00 0.82 H new ATOM 0 HB2 GLU A 79 10.728 -4.927 -4.603 1.00 0.91 H new ATOM 0 HB3 GLU A 79 11.033 -6.420 -3.738 1.00 0.91 H new ATOM 0 HG2 GLU A 79 9.826 -7.708 -5.424 1.00 1.18 H new ATOM 0 HG3 GLU A 79 9.332 -6.243 -6.248 1.00 1.18 H new ATOM 864 N LEU A 80 8.876 -7.760 -2.288 1.00 0.76 N ATOM 865 CA LEU A 80 8.330 -9.053 -1.908 1.00 0.78 C ATOM 866 C LEU A 80 6.840 -8.916 -1.629 1.00 0.72 C ATOM 867 O LEU A 80 6.033 -9.721 -2.093 1.00 0.73 O ATOM 868 CB LEU A 80 9.049 -9.606 -0.675 1.00 0.86 C ATOM 869 CG LEU A 80 8.573 -10.986 -0.217 1.00 1.28 C ATOM 870 CD1 LEU A 80 8.682 -11.991 -1.352 1.00 1.69 C ATOM 871 CD2 LEU A 80 9.376 -11.453 0.988 1.00 2.00 C ATOM 0 H LEU A 80 9.663 -7.447 -1.720 1.00 0.76 H new ATOM 0 HA LEU A 80 8.481 -9.752 -2.731 1.00 0.78 H new ATOM 0 HB2 LEU A 80 10.117 -9.658 -0.888 1.00 0.86 H new ATOM 0 HB3 LEU A 80 8.922 -8.902 0.148 1.00 0.86 H new ATOM 0 HG LEU A 80 7.526 -10.910 0.075 1.00 1.28 H new ATOM 0 HD11 LEU A 80 8.339 -12.967 -1.008 1.00 1.69 H new ATOM 0 HD12 LEU A 80 8.065 -11.664 -2.188 1.00 1.69 H new ATOM 0 HD13 LEU A 80 9.721 -12.064 -1.675 1.00 1.69 H new ATOM 0 HD21 LEU A 80 9.024 -12.436 1.301 1.00 2.00 H new ATOM 0 HD22 LEU A 80 10.431 -11.513 0.721 1.00 2.00 H new ATOM 0 HD23 LEU A 80 9.249 -10.745 1.807 1.00 2.00 H new ATOM 883 N VAL A 81 6.480 -7.871 -0.886 1.00 0.75 N ATOM 884 CA VAL A 81 5.084 -7.613 -0.573 1.00 0.76 C ATOM 885 C VAL A 81 4.312 -7.347 -1.859 1.00 0.74 C ATOM 886 O VAL A 81 3.147 -7.722 -1.987 1.00 0.74 O ATOM 887 CB VAL A 81 4.921 -6.423 0.395 1.00 0.85 C ATOM 888 CG1 VAL A 81 5.476 -5.141 -0.208 1.00 1.14 C ATOM 889 CG2 VAL A 81 3.461 -6.252 0.780 1.00 0.95 C ATOM 0 H VAL A 81 7.135 -7.195 -0.493 1.00 0.75 H new ATOM 0 HA VAL A 81 4.684 -8.497 -0.076 1.00 0.76 H new ATOM 0 HB VAL A 81 5.495 -6.638 1.296 1.00 0.85 H new ATOM 0 HG11 VAL A 81 5.346 -4.321 0.498 1.00 1.14 H new ATOM 0 HG12 VAL A 81 6.537 -5.270 -0.424 1.00 1.14 H new ATOM 0 HG13 VAL A 81 4.943 -4.913 -1.131 1.00 1.14 H new ATOM 0 HG21 VAL A 81 3.361 -5.409 1.463 1.00 0.95 H new ATOM 0 HG22 VAL A 81 2.868 -6.066 -0.115 1.00 0.95 H new ATOM 0 HG23 VAL A 81 3.105 -7.159 1.269 1.00 0.95 H new ATOM 899 N ALA A 82 4.981 -6.710 -2.821 1.00 0.81 N ATOM 900 CA ALA A 82 4.365 -6.411 -4.106 1.00 0.87 C ATOM 901 C ALA A 82 3.951 -7.701 -4.806 1.00 0.79 C ATOM 902 O ALA A 82 2.896 -7.766 -5.436 1.00 0.85 O ATOM 903 CB ALA A 82 5.320 -5.612 -4.980 1.00 1.03 C ATOM 0 H ALA A 82 5.947 -6.394 -2.731 1.00 0.81 H new ATOM 0 HA ALA A 82 3.473 -5.809 -3.933 1.00 0.87 H new ATOM 0 HB1 ALA A 82 4.844 -5.397 -5.937 1.00 1.03 H new ATOM 0 HB2 ALA A 82 5.572 -4.676 -4.482 1.00 1.03 H new ATOM 0 HB3 ALA A 82 6.229 -6.190 -5.149 1.00 1.03 H new ATOM 909 N LYS A 83 4.788 -8.729 -4.680 1.00 0.81 N ATOM 910 CA LYS A 83 4.508 -10.026 -5.288 1.00 0.89 C ATOM 911 C LYS A 83 3.217 -10.605 -4.728 1.00 0.81 C ATOM 912 O LYS A 83 2.280 -10.896 -5.471 1.00 0.90 O ATOM 913 CB LYS A 83 5.666 -10.994 -5.040 1.00 1.06 C ATOM 914 CG LYS A 83 5.426 -12.386 -5.599 1.00 1.43 C ATOM 915 CD LYS A 83 6.589 -13.316 -5.295 1.00 1.75 C ATOM 916 CE LYS A 83 6.360 -14.701 -5.876 1.00 2.04 C ATOM 917 NZ LYS A 83 5.122 -15.330 -5.340 1.00 2.68 N ATOM 0 H LYS A 83 5.666 -8.688 -4.162 1.00 0.81 H new ATOM 0 HA LYS A 83 4.394 -9.884 -6.363 1.00 0.89 H new ATOM 0 HB2 LYS A 83 6.573 -10.584 -5.485 1.00 1.06 H new ATOM 0 HB3 LYS A 83 5.843 -11.068 -3.967 1.00 1.06 H new ATOM 0 HG2 LYS A 83 4.510 -12.797 -5.175 1.00 1.43 H new ATOM 0 HG3 LYS A 83 5.279 -12.326 -6.677 1.00 1.43 H new ATOM 0 HD2 LYS A 83 7.508 -12.896 -5.703 1.00 1.75 H new ATOM 0 HD3 LYS A 83 6.724 -13.391 -4.216 1.00 1.75 H new ATOM 0 HE2 LYS A 83 6.292 -14.632 -6.962 1.00 2.04 H new ATOM 0 HE3 LYS A 83 7.217 -15.336 -5.650 1.00 2.04 H new ATOM 0 HZ1 LYS A 83 5.114 -16.341 -5.582 1.00 2.68 H new ATOM 0 HZ2 LYS A 83 5.097 -15.221 -4.306 1.00 2.68 H new ATOM 0 HZ3 LYS A 83 4.289 -14.868 -5.757 1.00 2.68 H new ATOM 931 N ARG A 84 3.165 -10.753 -3.410 1.00 0.81 N ATOM 932 CA ARG A 84 1.974 -11.276 -2.759 1.00 0.84 C ATOM 933 C ARG A 84 0.814 -10.312 -2.974 1.00 0.61 C ATOM 934 O ARG A 84 -0.346 -10.716 -3.027 1.00 0.71 O ATOM 935 CB ARG A 84 2.221 -11.481 -1.264 1.00 1.13 C ATOM 936 CG ARG A 84 2.630 -10.211 -0.535 1.00 1.39 C ATOM 937 CD ARG A 84 2.786 -10.451 0.958 1.00 1.98 C ATOM 938 NE ARG A 84 1.549 -10.932 1.568 1.00 2.44 N ATOM 939 CZ ARG A 84 1.410 -11.152 2.871 1.00 3.11 C ATOM 940 NH1 ARG A 84 2.427 -10.935 3.693 1.00 3.54 N ATOM 941 NH2 ARG A 84 0.253 -11.590 3.352 1.00 3.69 N ATOM 0 H ARG A 84 3.929 -10.520 -2.776 1.00 0.81 H new ATOM 0 HA ARG A 84 1.727 -12.243 -3.197 1.00 0.84 H new ATOM 0 HB2 ARG A 84 1.315 -11.877 -0.806 1.00 1.13 H new ATOM 0 HB3 ARG A 84 3.000 -12.232 -1.133 1.00 1.13 H new ATOM 0 HG2 ARG A 84 3.570 -9.841 -0.945 1.00 1.39 H new ATOM 0 HG3 ARG A 84 1.882 -9.436 -0.704 1.00 1.39 H new ATOM 0 HD2 ARG A 84 3.580 -11.178 1.127 1.00 1.98 H new ATOM 0 HD3 ARG A 84 3.093 -9.525 1.444 1.00 1.98 H new ATOM 0 HE ARG A 84 0.749 -11.109 0.961 1.00 2.44 H new ATOM 0 HH11 ARG A 84 3.317 -10.599 3.325 1.00 3.54 H new ATOM 0 HH12 ARG A 84 2.319 -11.104 4.693 1.00 3.54 H new ATOM 0 HH21 ARG A 84 -0.531 -11.758 2.721 1.00 3.69 H new ATOM 0 HH22 ARG A 84 0.148 -11.759 4.352 1.00 3.69 H new ATOM 955 N ALA A 85 1.146 -9.032 -3.111 1.00 0.61 N ATOM 956 CA ALA A 85 0.146 -8.000 -3.335 1.00 0.80 C ATOM 957 C ALA A 85 -0.553 -8.206 -4.672 1.00 1.06 C ATOM 958 O ALA A 85 -1.774 -8.349 -4.726 1.00 1.38 O ATOM 959 CB ALA A 85 0.788 -6.622 -3.281 1.00 1.21 C ATOM 0 H ALA A 85 2.105 -8.686 -3.070 1.00 0.61 H new ATOM 0 HA ALA A 85 -0.601 -8.070 -2.544 1.00 0.80 H new ATOM 0 HB1 ALA A 85 0.028 -5.860 -3.450 1.00 1.21 H new ATOM 0 HB2 ALA A 85 1.242 -6.470 -2.302 1.00 1.21 H new ATOM 0 HB3 ALA A 85 1.555 -6.547 -4.052 1.00 1.21 H new ATOM 965 N LEU A 86 0.226 -8.220 -5.753 1.00 1.11 N ATOM 966 CA LEU A 86 -0.337 -8.407 -7.082 1.00 1.61 C ATOM 967 C LEU A 86 -1.052 -9.748 -7.209 1.00 1.90 C ATOM 968 O LEU A 86 -1.870 -9.941 -8.109 1.00 2.47 O ATOM 969 CB LEU A 86 0.745 -8.295 -8.157 1.00 1.64 C ATOM 970 CG LEU A 86 2.022 -9.100 -7.918 1.00 1.91 C ATOM 971 CD1 LEU A 86 1.920 -10.471 -8.569 1.00 2.52 C ATOM 972 CD2 LEU A 86 3.229 -8.341 -8.452 1.00 1.92 C ATOM 0 H LEU A 86 1.239 -8.105 -5.732 1.00 1.11 H new ATOM 0 HA LEU A 86 -1.069 -7.614 -7.231 1.00 1.61 H new ATOM 0 HB2 LEU A 86 0.316 -8.609 -9.109 1.00 1.64 H new ATOM 0 HB3 LEU A 86 1.017 -7.245 -8.261 1.00 1.64 H new ATOM 0 HG LEU A 86 2.148 -9.242 -6.845 1.00 1.91 H new ATOM 0 HD11 LEU A 86 2.839 -11.029 -8.388 1.00 2.52 H new ATOM 0 HD12 LEU A 86 1.076 -11.014 -8.144 1.00 2.52 H new ATOM 0 HD13 LEU A 86 1.772 -10.354 -9.643 1.00 2.52 H new ATOM 0 HD21 LEU A 86 4.133 -8.924 -8.276 1.00 1.92 H new ATOM 0 HD22 LEU A 86 3.109 -8.173 -9.522 1.00 1.92 H new ATOM 0 HD23 LEU A 86 3.311 -7.382 -7.941 1.00 1.92 H new ATOM 984 N GLU A 87 -0.741 -10.674 -6.311 1.00 1.70 N ATOM 985 CA GLU A 87 -1.357 -11.993 -6.340 1.00 2.11 C ATOM 986 C GLU A 87 -2.723 -11.985 -5.656 1.00 1.86 C ATOM 987 O GLU A 87 -3.627 -12.720 -6.052 1.00 2.33 O ATOM 988 CB GLU A 87 -0.429 -13.012 -5.693 1.00 2.40 C ATOM 989 CG GLU A 87 0.822 -13.264 -6.514 1.00 2.35 C ATOM 990 CD GLU A 87 0.549 -14.094 -7.752 1.00 2.89 C ATOM 991 OE1 GLU A 87 0.234 -13.503 -8.806 1.00 3.20 O ATOM 992 OE2 GLU A 87 0.652 -15.337 -7.670 1.00 3.30 O ATOM 0 H GLU A 87 -0.068 -10.536 -5.557 1.00 1.70 H new ATOM 0 HA GLU A 87 -1.518 -12.275 -7.380 1.00 2.11 H new ATOM 0 HB2 GLU A 87 -0.144 -12.660 -4.701 1.00 2.40 H new ATOM 0 HB3 GLU A 87 -0.965 -13.951 -5.556 1.00 2.40 H new ATOM 0 HG2 GLU A 87 1.256 -12.309 -6.810 1.00 2.35 H new ATOM 0 HG3 GLU A 87 1.562 -13.773 -5.896 1.00 2.35 H new ATOM 999 N LYS A 88 -2.873 -11.140 -4.640 1.00 1.30 N ATOM 1000 CA LYS A 88 -4.138 -11.029 -3.919 1.00 1.38 C ATOM 1001 C LYS A 88 -5.029 -9.970 -4.562 1.00 1.33 C ATOM 1002 O LYS A 88 -6.238 -10.157 -4.698 1.00 2.14 O ATOM 1003 CB LYS A 88 -3.894 -10.683 -2.448 1.00 1.54 C ATOM 1004 CG LYS A 88 -3.667 -11.900 -1.564 1.00 1.94 C ATOM 1005 CD LYS A 88 -2.453 -12.699 -2.010 1.00 1.92 C ATOM 1006 CE LYS A 88 -2.314 -13.989 -1.218 1.00 2.31 C ATOM 1007 NZ LYS A 88 -1.124 -14.776 -1.643 1.00 3.30 N ATOM 0 H LYS A 88 -2.136 -10.523 -4.298 1.00 1.30 H new ATOM 0 HA LYS A 88 -4.643 -11.994 -3.971 1.00 1.38 H new ATOM 0 HB2 LYS A 88 -3.027 -10.026 -2.377 1.00 1.54 H new ATOM 0 HB3 LYS A 88 -4.749 -10.124 -2.069 1.00 1.54 H new ATOM 0 HG2 LYS A 88 -3.533 -11.580 -0.531 1.00 1.94 H new ATOM 0 HG3 LYS A 88 -4.551 -12.537 -1.588 1.00 1.94 H new ATOM 0 HD2 LYS A 88 -2.538 -12.930 -3.072 1.00 1.92 H new ATOM 0 HD3 LYS A 88 -1.554 -12.096 -1.886 1.00 1.92 H new ATOM 0 HE2 LYS A 88 -2.235 -13.756 -0.156 1.00 2.31 H new ATOM 0 HE3 LYS A 88 -3.213 -14.592 -1.346 1.00 2.31 H new ATOM 0 HZ1 LYS A 88 -1.065 -15.648 -1.079 1.00 3.30 H new ATOM 0 HZ2 LYS A 88 -1.211 -15.020 -2.650 1.00 3.30 H new ATOM 0 HZ3 LYS A 88 -0.264 -14.210 -1.497 1.00 3.30 H new ATOM 1021 N GLY A 89 -4.416 -8.860 -4.957 1.00 1.17 N ATOM 1022 CA GLY A 89 -5.154 -7.779 -5.587 1.00 1.54 C ATOM 1023 C GLY A 89 -5.569 -8.092 -7.016 1.00 1.65 C ATOM 1024 O GLY A 89 -6.302 -7.317 -7.626 1.00 2.42 O ATOM 0 H GLY A 89 -3.416 -8.688 -4.852 1.00 1.17 H new ATOM 0 HA2 GLY A 89 -6.044 -7.562 -4.996 1.00 1.54 H new ATOM 0 HA3 GLY A 89 -4.541 -6.878 -5.582 1.00 1.54 H new ATOM 1028 N ILE A 90 -5.072 -9.218 -7.551 1.00 1.54 N ATOM 1029 CA ILE A 90 -5.355 -9.655 -8.929 1.00 1.78 C ATOM 1030 C ILE A 90 -4.272 -9.149 -9.878 1.00 1.49 C ATOM 1031 O ILE A 90 -3.946 -9.790 -10.877 1.00 1.75 O ATOM 1032 CB ILE A 90 -6.732 -9.186 -9.455 1.00 2.16 C ATOM 1033 CG1 ILE A 90 -7.847 -9.549 -8.468 1.00 2.83 C ATOM 1034 CG2 ILE A 90 -7.005 -9.806 -10.819 1.00 2.23 C ATOM 1035 CD1 ILE A 90 -9.240 -9.309 -9.010 1.00 3.26 C ATOM 0 H ILE A 90 -4.460 -9.854 -7.039 1.00 1.54 H new ATOM 0 HA ILE A 90 -5.368 -10.744 -8.898 1.00 1.78 H new ATOM 0 HB ILE A 90 -6.713 -8.101 -9.556 1.00 2.16 H new ATOM 0 HG12 ILE A 90 -7.749 -10.599 -8.193 1.00 2.83 H new ATOM 0 HG13 ILE A 90 -7.716 -8.967 -7.556 1.00 2.83 H new ATOM 0 HG21 ILE A 90 -7.976 -9.471 -11.183 1.00 2.23 H new ATOM 0 HG22 ILE A 90 -6.229 -9.499 -11.520 1.00 2.23 H new ATOM 0 HG23 ILE A 90 -7.005 -10.892 -10.731 1.00 2.23 H new ATOM 0 HD11 ILE A 90 -9.977 -9.588 -8.257 1.00 3.26 H new ATOM 0 HD12 ILE A 90 -9.357 -8.254 -9.258 1.00 3.26 H new ATOM 0 HD13 ILE A 90 -9.391 -9.911 -9.906 1.00 3.26 H new ATOM 1047 N LYS A 91 -3.723 -7.991 -9.541 1.00 1.32 N ATOM 1048 CA LYS A 91 -2.674 -7.353 -10.316 1.00 1.13 C ATOM 1049 C LYS A 91 -1.908 -6.414 -9.401 1.00 1.05 C ATOM 1050 O LYS A 91 -2.299 -6.217 -8.252 1.00 1.59 O ATOM 1051 CB LYS A 91 -3.265 -6.567 -11.487 1.00 1.58 C ATOM 1052 CG LYS A 91 -4.322 -7.332 -12.262 1.00 2.04 C ATOM 1053 CD LYS A 91 -4.878 -6.501 -13.408 1.00 2.66 C ATOM 1054 CE LYS A 91 -5.887 -7.285 -14.230 1.00 3.45 C ATOM 1055 NZ LYS A 91 -6.390 -6.498 -15.390 1.00 3.95 N ATOM 0 H LYS A 91 -3.998 -7.464 -8.712 1.00 1.32 H new ATOM 0 HA LYS A 91 -2.009 -8.115 -10.723 1.00 1.13 H new ATOM 0 HB2 LYS A 91 -3.702 -5.642 -11.109 1.00 1.58 H new ATOM 0 HB3 LYS A 91 -2.461 -6.285 -12.167 1.00 1.58 H new ATOM 0 HG2 LYS A 91 -3.892 -8.254 -12.654 1.00 2.04 H new ATOM 0 HG3 LYS A 91 -5.132 -7.618 -11.591 1.00 2.04 H new ATOM 0 HD2 LYS A 91 -5.351 -5.603 -13.011 1.00 2.66 H new ATOM 0 HD3 LYS A 91 -4.061 -6.173 -14.050 1.00 2.66 H new ATOM 0 HE2 LYS A 91 -5.426 -8.206 -14.588 1.00 3.45 H new ATOM 0 HE3 LYS A 91 -6.726 -7.574 -13.596 1.00 3.45 H new ATOM 0 HZ1 LYS A 91 -7.076 -7.068 -15.925 1.00 3.95 H new ATOM 0 HZ2 LYS A 91 -6.852 -5.632 -15.047 1.00 3.95 H new ATOM 0 HZ3 LYS A 91 -5.594 -6.244 -16.009 1.00 3.95 H new ATOM 1069 N GLN A 92 -0.839 -5.816 -9.897 1.00 0.75 N ATOM 1070 CA GLN A 92 -0.072 -4.900 -9.079 1.00 0.67 C ATOM 1071 C GLN A 92 -0.959 -3.754 -8.660 1.00 0.54 C ATOM 1072 O GLN A 92 -2.085 -3.655 -9.119 1.00 0.77 O ATOM 1073 CB GLN A 92 1.112 -4.352 -9.855 1.00 0.79 C ATOM 1074 CG GLN A 92 2.298 -5.287 -9.949 1.00 1.38 C ATOM 1075 CD GLN A 92 2.256 -6.198 -11.164 1.00 2.14 C ATOM 1076 OE1 GLN A 92 2.984 -5.992 -12.131 1.00 3.03 O ATOM 1077 NE2 GLN A 92 1.392 -7.202 -11.127 1.00 2.16 N ATOM 0 H GLN A 92 -0.489 -5.946 -10.846 1.00 0.75 H new ATOM 0 HA GLN A 92 0.298 -5.435 -8.204 1.00 0.67 H new ATOM 0 HB2 GLN A 92 0.783 -4.103 -10.864 1.00 0.79 H new ATOM 0 HB3 GLN A 92 1.436 -3.423 -9.387 1.00 0.79 H new ATOM 0 HG2 GLN A 92 3.214 -4.697 -9.978 1.00 1.38 H new ATOM 0 HG3 GLN A 92 2.341 -5.898 -9.048 1.00 1.38 H new ATOM 0 HE21 GLN A 92 0.805 -7.339 -10.304 1.00 2.16 H new ATOM 0 HE22 GLN A 92 1.314 -7.838 -11.921 1.00 2.16 H new ATOM 1086 N VAL A 93 -0.464 -2.912 -7.771 1.00 0.43 N ATOM 1087 CA VAL A 93 -1.245 -1.786 -7.279 1.00 0.44 C ATOM 1088 C VAL A 93 -0.621 -0.487 -7.739 1.00 0.75 C ATOM 1089 O VAL A 93 0.580 -0.428 -8.000 1.00 1.27 O ATOM 1090 CB VAL A 93 -1.345 -1.764 -5.737 1.00 0.75 C ATOM 1091 CG1 VAL A 93 -2.745 -1.369 -5.295 1.00 1.23 C ATOM 1092 CG2 VAL A 93 -0.956 -3.106 -5.133 1.00 1.73 C ATOM 0 H VAL A 93 0.473 -2.984 -7.374 1.00 0.43 H new ATOM 0 HA VAL A 93 -2.251 -1.899 -7.684 1.00 0.44 H new ATOM 0 HB VAL A 93 -0.640 -1.017 -5.373 1.00 0.75 H new ATOM 0 HG11 VAL A 93 -2.794 -1.360 -4.206 1.00 1.23 H new ATOM 0 HG12 VAL A 93 -2.981 -0.376 -5.677 1.00 1.23 H new ATOM 0 HG13 VAL A 93 -3.466 -2.088 -5.684 1.00 1.23 H new ATOM 0 HG21 VAL A 93 -1.038 -3.054 -4.047 1.00 1.73 H new ATOM 0 HG22 VAL A 93 -1.622 -3.882 -5.510 1.00 1.73 H new ATOM 0 HG23 VAL A 93 0.071 -3.345 -5.408 1.00 1.73 H new ATOM 1102 N VAL A 94 -1.427 0.556 -7.835 1.00 1.05 N ATOM 1103 CA VAL A 94 -0.916 1.840 -8.265 1.00 1.51 C ATOM 1104 C VAL A 94 -0.777 2.771 -7.082 1.00 1.18 C ATOM 1105 O VAL A 94 -1.629 2.794 -6.201 1.00 1.87 O ATOM 1106 CB VAL A 94 -1.813 2.495 -9.330 1.00 2.63 C ATOM 1107 CG1 VAL A 94 -1.206 3.802 -9.812 1.00 3.59 C ATOM 1108 CG2 VAL A 94 -2.040 1.544 -10.493 1.00 3.01 C ATOM 0 H VAL A 94 -2.425 0.538 -7.624 1.00 1.05 H new ATOM 0 HA VAL A 94 0.061 1.661 -8.714 1.00 1.51 H new ATOM 0 HB VAL A 94 -2.779 2.717 -8.877 1.00 2.63 H new ATOM 0 HG11 VAL A 94 -1.856 4.249 -10.565 1.00 3.59 H new ATOM 0 HG12 VAL A 94 -1.101 4.487 -8.970 1.00 3.59 H new ATOM 0 HG13 VAL A 94 -0.226 3.609 -10.247 1.00 3.59 H new ATOM 0 HG21 VAL A 94 -2.676 2.024 -11.236 1.00 3.01 H new ATOM 0 HG22 VAL A 94 -1.082 1.288 -10.946 1.00 3.01 H new ATOM 0 HG23 VAL A 94 -2.524 0.637 -10.132 1.00 3.01 H new ATOM 1118 N PHE A 95 0.318 3.518 -7.045 1.00 0.67 N ATOM 1119 CA PHE A 95 0.554 4.412 -5.932 1.00 0.49 C ATOM 1120 C PHE A 95 -0.313 5.636 -5.979 1.00 0.59 C ATOM 1121 O PHE A 95 -0.148 6.535 -6.803 1.00 1.09 O ATOM 1122 CB PHE A 95 2.007 4.804 -5.813 1.00 0.90 C ATOM 1123 CG PHE A 95 2.879 3.693 -5.301 1.00 1.91 C ATOM 1124 CD1 PHE A 95 2.952 2.488 -5.976 1.00 2.38 C ATOM 1125 CD2 PHE A 95 3.629 3.856 -4.144 1.00 2.81 C ATOM 1126 CE1 PHE A 95 3.760 1.474 -5.517 1.00 3.55 C ATOM 1127 CE2 PHE A 95 4.441 2.843 -3.679 1.00 3.99 C ATOM 1128 CZ PHE A 95 4.512 1.651 -4.371 1.00 4.33 C ATOM 0 H PHE A 95 1.043 3.520 -7.762 1.00 0.67 H new ATOM 0 HA PHE A 95 0.280 3.847 -5.041 1.00 0.49 H new ATOM 0 HB2 PHE A 95 2.372 5.123 -6.789 1.00 0.90 H new ATOM 0 HB3 PHE A 95 2.092 5.661 -5.145 1.00 0.90 H new ATOM 0 HD1 PHE A 95 2.368 2.342 -6.873 1.00 2.38 H new ATOM 0 HD2 PHE A 95 3.576 4.788 -3.601 1.00 2.81 H new ATOM 0 HE1 PHE A 95 3.807 0.538 -6.053 1.00 3.55 H new ATOM 0 HE2 PHE A 95 5.019 2.982 -2.777 1.00 3.99 H new ATOM 0 HZ PHE A 95 5.154 0.858 -4.018 1.00 4.33 H new ATOM 1138 N ASP A 96 -1.231 5.635 -5.051 1.00 0.71 N ATOM 1139 CA ASP A 96 -2.179 6.703 -4.875 1.00 0.81 C ATOM 1140 C ASP A 96 -1.501 8.084 -4.857 1.00 0.85 C ATOM 1141 O ASP A 96 -1.303 8.696 -5.906 1.00 1.36 O ATOM 1142 CB ASP A 96 -2.922 6.446 -3.572 1.00 1.11 C ATOM 1143 CG ASP A 96 -3.783 7.616 -3.128 1.00 1.67 C ATOM 1144 OD1 ASP A 96 -4.942 7.709 -3.585 1.00 2.45 O ATOM 1145 OD2 ASP A 96 -3.296 8.439 -2.324 1.00 1.69 O ATOM 0 H ASP A 96 -1.344 4.875 -4.381 1.00 0.71 H new ATOM 0 HA ASP A 96 -2.870 6.718 -5.718 1.00 0.81 H new ATOM 0 HB2 ASP A 96 -3.552 5.565 -3.690 1.00 1.11 H new ATOM 0 HB3 ASP A 96 -2.199 6.219 -2.789 1.00 1.11 H new ATOM 1150 N ARG A 97 -1.163 8.576 -3.657 1.00 0.97 N ATOM 1151 CA ARG A 97 -0.532 9.883 -3.514 1.00 1.31 C ATOM 1152 C ARG A 97 0.940 9.746 -3.150 1.00 1.52 C ATOM 1153 O ARG A 97 1.798 10.364 -3.781 1.00 1.99 O ATOM 1154 CB ARG A 97 -1.255 10.706 -2.447 1.00 1.45 C ATOM 1155 CG ARG A 97 -0.693 12.108 -2.277 1.00 1.62 C ATOM 1156 CD ARG A 97 -0.810 12.916 -3.559 1.00 1.98 C ATOM 1157 NE ARG A 97 -2.198 13.082 -3.978 1.00 2.55 N ATOM 1158 CZ ARG A 97 -2.573 13.847 -4.998 1.00 3.26 C ATOM 1159 NH1 ARG A 97 -1.663 14.504 -5.705 1.00 3.49 N ATOM 1160 NH2 ARG A 97 -3.856 13.954 -5.315 1.00 4.10 N ATOM 0 H ARG A 97 -1.318 8.085 -2.777 1.00 0.97 H new ATOM 0 HA ARG A 97 -0.602 10.395 -4.473 1.00 1.31 H new ATOM 0 HB2 ARG A 97 -2.311 10.776 -2.707 1.00 1.45 H new ATOM 0 HB3 ARG A 97 -1.196 10.182 -1.493 1.00 1.45 H new ATOM 0 HG2 ARG A 97 -1.225 12.619 -1.474 1.00 1.62 H new ATOM 0 HG3 ARG A 97 0.354 12.048 -1.978 1.00 1.62 H new ATOM 0 HD2 ARG A 97 -0.356 13.896 -3.412 1.00 1.98 H new ATOM 0 HD3 ARG A 97 -0.249 12.421 -4.352 1.00 1.98 H new ATOM 0 HE ARG A 97 -2.921 12.583 -3.459 1.00 2.55 H new ATOM 0 HH11 ARG A 97 -0.675 14.422 -5.466 1.00 3.49 H new ATOM 0 HH12 ARG A 97 -1.951 15.091 -6.488 1.00 3.49 H new ATOM 0 HH21 ARG A 97 -4.559 13.448 -4.775 1.00 4.10 H new ATOM 0 HH22 ARG A 97 -4.140 14.542 -6.098 1.00 4.10 H new ATOM 1174 N GLY A 98 1.237 8.930 -2.133 1.00 1.57 N ATOM 1175 CA GLY A 98 2.620 8.730 -1.718 1.00 1.94 C ATOM 1176 C GLY A 98 3.536 8.542 -2.910 1.00 1.60 C ATOM 1177 O GLY A 98 4.143 9.500 -3.390 1.00 2.16 O ATOM 0 H GLY A 98 0.548 8.407 -1.593 1.00 1.57 H new ATOM 0 HA2 GLY A 98 2.953 9.588 -1.134 1.00 1.94 H new ATOM 0 HA3 GLY A 98 2.683 7.857 -1.068 1.00 1.94 H new ATOM 1181 N GLY A 99 3.594 7.322 -3.421 1.00 1.23 N ATOM 1182 CA GLY A 99 4.399 7.066 -4.592 1.00 1.25 C ATOM 1183 C GLY A 99 3.766 7.718 -5.805 1.00 1.56 C ATOM 1184 O GLY A 99 2.772 8.430 -5.659 1.00 2.33 O ATOM 0 H GLY A 99 3.101 6.511 -3.048 1.00 1.23 H new ATOM 0 HA2 GLY A 99 5.407 7.455 -4.444 1.00 1.25 H new ATOM 0 HA3 GLY A 99 4.492 5.992 -4.752 1.00 1.25 H new ATOM 1188 N TYR A 100 4.321 7.522 -7.001 1.00 1.47 N ATOM 1189 CA TYR A 100 3.746 8.170 -8.188 1.00 1.80 C ATOM 1190 C TYR A 100 4.585 7.966 -9.470 1.00 1.69 C ATOM 1191 O TYR A 100 4.557 6.888 -10.064 1.00 2.19 O ATOM 1192 CB TYR A 100 3.532 9.672 -7.904 1.00 2.04 C ATOM 1193 CG TYR A 100 4.621 10.285 -7.050 1.00 1.95 C ATOM 1194 CD1 TYR A 100 5.877 9.705 -6.960 1.00 2.11 C ATOM 1195 CD2 TYR A 100 4.378 11.430 -6.315 1.00 2.40 C ATOM 1196 CE1 TYR A 100 6.858 10.237 -6.169 1.00 2.30 C ATOM 1197 CE2 TYR A 100 5.357 11.979 -5.515 1.00 2.59 C ATOM 1198 CZ TYR A 100 6.598 11.380 -5.441 1.00 2.40 C ATOM 1199 OH TYR A 100 7.580 11.925 -4.644 1.00 2.76 O ATOM 0 H TYR A 100 5.141 6.941 -7.176 1.00 1.47 H new ATOM 0 HA TYR A 100 2.788 7.688 -8.383 1.00 1.80 H new ATOM 0 HB2 TYR A 100 3.478 10.209 -8.851 1.00 2.04 H new ATOM 0 HB3 TYR A 100 2.572 9.807 -7.406 1.00 2.04 H new ATOM 0 HD1 TYR A 100 6.086 8.811 -7.529 1.00 2.11 H new ATOM 0 HD2 TYR A 100 3.408 11.901 -6.368 1.00 2.40 H new ATOM 0 HE1 TYR A 100 7.828 9.766 -6.115 1.00 2.30 H new ATOM 0 HE2 TYR A 100 5.153 12.875 -4.948 1.00 2.59 H new ATOM 0 HH TYR A 100 7.234 12.728 -4.201 1.00 2.76 H new ATOM 1209 N LEU A 101 5.306 9.008 -9.913 1.00 1.42 N ATOM 1210 CA LEU A 101 6.113 8.933 -11.132 1.00 1.38 C ATOM 1211 C LEU A 101 7.433 8.205 -10.889 1.00 1.16 C ATOM 1212 O LEU A 101 8.175 7.910 -11.824 1.00 1.18 O ATOM 1213 CB LEU A 101 6.394 10.348 -11.637 1.00 1.57 C ATOM 1214 CG LEU A 101 6.604 10.484 -13.147 1.00 1.80 C ATOM 1215 CD1 LEU A 101 7.947 9.905 -13.562 1.00 2.20 C ATOM 1216 CD2 LEU A 101 5.472 9.807 -13.904 1.00 2.28 C ATOM 0 H LEU A 101 5.344 9.912 -9.442 1.00 1.42 H new ATOM 0 HA LEU A 101 5.553 8.369 -11.878 1.00 1.38 H new ATOM 0 HB2 LEU A 101 5.563 10.990 -11.345 1.00 1.57 H new ATOM 0 HB3 LEU A 101 7.282 10.725 -11.130 1.00 1.57 H new ATOM 0 HG LEU A 101 6.602 11.545 -13.397 1.00 1.80 H new ATOM 0 HD11 LEU A 101 8.073 10.014 -14.639 1.00 2.20 H new ATOM 0 HD12 LEU A 101 8.747 10.437 -13.048 1.00 2.20 H new ATOM 0 HD13 LEU A 101 7.985 8.848 -13.297 1.00 2.20 H new ATOM 0 HD21 LEU A 101 5.637 9.913 -14.976 1.00 2.28 H new ATOM 0 HD22 LEU A 101 5.442 8.749 -13.644 1.00 2.28 H new ATOM 0 HD23 LEU A 101 4.524 10.273 -13.635 1.00 2.28 H new ATOM 1228 N TYR A 102 7.711 7.904 -9.632 1.00 1.11 N ATOM 1229 CA TYR A 102 8.917 7.205 -9.256 1.00 0.96 C ATOM 1230 C TYR A 102 10.184 7.981 -9.649 1.00 1.03 C ATOM 1231 O TYR A 102 10.136 9.200 -9.813 1.00 1.54 O ATOM 1232 CB TYR A 102 8.889 5.793 -9.836 1.00 0.93 C ATOM 1233 CG TYR A 102 7.522 5.159 -9.723 1.00 0.90 C ATOM 1234 CD1 TYR A 102 6.704 5.462 -8.643 1.00 0.95 C ATOM 1235 CD2 TYR A 102 7.045 4.279 -10.682 1.00 0.93 C ATOM 1236 CE1 TYR A 102 5.450 4.917 -8.520 1.00 1.05 C ATOM 1237 CE2 TYR A 102 5.786 3.725 -10.562 1.00 1.01 C ATOM 1238 CZ TYR A 102 4.992 4.048 -9.481 1.00 1.06 C ATOM 1239 OH TYR A 102 3.737 3.498 -9.365 1.00 1.25 O ATOM 0 H TYR A 102 7.104 8.140 -8.847 1.00 1.11 H new ATOM 0 HA TYR A 102 8.952 7.127 -8.169 1.00 0.96 H new ATOM 0 HB2 TYR A 102 9.187 5.826 -10.884 1.00 0.93 H new ATOM 0 HB3 TYR A 102 9.620 5.173 -9.316 1.00 0.93 H new ATOM 0 HD1 TYR A 102 7.062 6.141 -7.883 1.00 0.95 H new ATOM 0 HD2 TYR A 102 7.663 4.025 -11.530 1.00 0.93 H new ATOM 0 HE1 TYR A 102 4.828 5.169 -7.674 1.00 1.05 H new ATOM 0 HE2 TYR A 102 5.423 3.040 -11.314 1.00 1.01 H new ATOM 0 HH TYR A 102 3.517 3.382 -8.417 1.00 1.25 H new ATOM 1249 N HIS A 103 11.329 7.283 -9.743 1.00 0.77 N ATOM 1250 CA HIS A 103 12.610 7.928 -10.055 1.00 0.89 C ATOM 1251 C HIS A 103 13.052 8.820 -8.883 1.00 0.87 C ATOM 1252 O HIS A 103 13.079 10.045 -9.001 1.00 1.36 O ATOM 1253 CB HIS A 103 12.500 8.754 -11.340 1.00 1.19 C ATOM 1254 CG HIS A 103 13.782 9.417 -11.740 1.00 1.63 C ATOM 1255 ND1 HIS A 103 13.827 10.606 -12.438 1.00 2.23 N ATOM 1256 CD2 HIS A 103 15.070 9.052 -11.539 1.00 2.09 C ATOM 1257 CE1 HIS A 103 15.088 10.942 -12.650 1.00 2.54 C ATOM 1258 NE2 HIS A 103 15.861 10.016 -12.114 1.00 2.39 N ATOM 0 H HIS A 103 11.390 6.274 -9.607 1.00 0.77 H new ATOM 0 HA HIS A 103 13.360 7.152 -10.210 1.00 0.89 H new ATOM 0 HB2 HIS A 103 12.168 8.106 -12.151 1.00 1.19 H new ATOM 0 HB3 HIS A 103 11.733 9.517 -11.207 1.00 1.19 H new ATOM 0 HD2 HIS A 103 15.412 8.167 -11.023 1.00 2.09 H new ATOM 0 HE1 HIS A 103 15.428 11.824 -13.173 1.00 2.54 H new ATOM 0 HE2 HIS A 103 16.881 10.016 -12.125 1.00 2.39 H new ATOM 1267 N GLY A 104 13.358 8.191 -7.734 1.00 0.90 N ATOM 1268 CA GLY A 104 13.746 8.941 -6.542 1.00 0.97 C ATOM 1269 C GLY A 104 13.883 8.067 -5.291 1.00 0.93 C ATOM 1270 O GLY A 104 14.640 7.097 -5.299 1.00 1.07 O ATOM 0 H GLY A 104 13.343 7.178 -7.613 1.00 0.90 H new ATOM 0 HA2 GLY A 104 14.695 9.444 -6.731 1.00 0.97 H new ATOM 0 HA3 GLY A 104 13.005 9.718 -6.354 1.00 0.97 H new ATOM 1274 N ARG A 105 13.175 8.422 -4.195 1.00 0.88 N ATOM 1275 CA ARG A 105 13.286 7.644 -2.947 1.00 0.90 C ATOM 1276 C ARG A 105 12.215 6.541 -2.763 1.00 0.73 C ATOM 1277 O ARG A 105 12.548 5.366 -2.841 1.00 0.92 O ATOM 1278 CB ARG A 105 13.279 8.584 -1.733 1.00 1.06 C ATOM 1279 CG ARG A 105 12.442 9.845 -1.914 1.00 1.51 C ATOM 1280 CD ARG A 105 12.464 10.715 -0.668 1.00 1.92 C ATOM 1281 NE ARG A 105 13.796 11.247 -0.395 1.00 2.44 N ATOM 1282 CZ ARG A 105 14.057 12.117 0.576 1.00 3.16 C ATOM 1283 NH1 ARG A 105 13.082 12.542 1.367 1.00 3.59 N ATOM 1284 NH2 ARG A 105 15.293 12.563 0.756 1.00 3.76 N ATOM 0 H ARG A 105 12.539 9.219 -4.150 1.00 0.88 H new ATOM 0 HA ARG A 105 14.237 7.117 -3.025 1.00 0.90 H new ATOM 0 HB2 ARG A 105 12.905 8.036 -0.868 1.00 1.06 H new ATOM 0 HB3 ARG A 105 14.305 8.874 -1.508 1.00 1.06 H new ATOM 0 HG2 ARG A 105 12.820 10.415 -2.763 1.00 1.51 H new ATOM 0 HG3 ARG A 105 11.414 9.569 -2.148 1.00 1.51 H new ATOM 0 HD2 ARG A 105 11.762 11.540 -0.790 1.00 1.92 H new ATOM 0 HD3 ARG A 105 12.125 10.131 0.188 1.00 1.92 H new ATOM 0 HE ARG A 105 14.569 10.934 -0.982 1.00 2.44 H new ATOM 0 HH11 ARG A 105 12.130 12.202 1.231 1.00 3.59 H new ATOM 0 HH12 ARG A 105 13.284 13.209 2.112 1.00 3.59 H new ATOM 0 HH21 ARG A 105 16.046 12.239 0.149 1.00 3.76 H new ATOM 0 HH22 ARG A 105 15.491 13.230 1.502 1.00 3.76 H new ATOM 1298 N VAL A 106 10.934 6.898 -2.560 1.00 0.59 N ATOM 1299 CA VAL A 106 9.874 5.872 -2.397 1.00 0.62 C ATOM 1300 C VAL A 106 9.649 5.149 -3.712 1.00 0.67 C ATOM 1301 O VAL A 106 9.176 4.012 -3.755 1.00 0.70 O ATOM 1302 CB VAL A 106 8.527 6.467 -1.879 1.00 0.79 C ATOM 1303 CG1 VAL A 106 8.270 7.834 -2.493 1.00 1.42 C ATOM 1304 CG2 VAL A 106 7.341 5.538 -2.159 1.00 1.76 C ATOM 0 H VAL A 106 10.607 7.863 -2.505 1.00 0.59 H new ATOM 0 HA VAL A 106 10.223 5.171 -1.639 1.00 0.62 H new ATOM 0 HB VAL A 106 8.621 6.571 -0.798 1.00 0.79 H new ATOM 0 HG11 VAL A 106 7.326 8.230 -2.118 1.00 1.42 H new ATOM 0 HG12 VAL A 106 9.080 8.512 -2.224 1.00 1.42 H new ATOM 0 HG13 VAL A 106 8.219 7.742 -3.578 1.00 1.42 H new ATOM 0 HG21 VAL A 106 6.425 5.993 -1.781 1.00 1.76 H new ATOM 0 HG22 VAL A 106 7.250 5.378 -3.233 1.00 1.76 H new ATOM 0 HG23 VAL A 106 7.503 4.582 -1.662 1.00 1.76 H new ATOM 1314 N LYS A 107 9.995 5.836 -4.774 1.00 0.76 N ATOM 1315 CA LYS A 107 9.861 5.337 -6.122 1.00 0.89 C ATOM 1316 C LYS A 107 10.257 3.865 -6.227 1.00 0.75 C ATOM 1317 O LYS A 107 9.498 3.053 -6.737 1.00 0.76 O ATOM 1318 CB LYS A 107 10.792 6.145 -7.010 1.00 1.17 C ATOM 1319 CG LYS A 107 10.887 7.636 -6.685 1.00 1.89 C ATOM 1320 CD LYS A 107 9.593 8.253 -6.219 1.00 2.96 C ATOM 1321 CE LYS A 107 9.835 9.145 -5.006 1.00 3.87 C ATOM 1322 NZ LYS A 107 10.517 10.414 -5.382 1.00 4.87 N ATOM 0 H LYS A 107 10.386 6.777 -4.725 1.00 0.76 H new ATOM 0 HA LYS A 107 8.818 5.430 -6.425 1.00 0.89 H new ATOM 0 HB2 LYS A 107 11.791 5.713 -6.946 1.00 1.17 H new ATOM 0 HB3 LYS A 107 10.463 6.037 -8.044 1.00 1.17 H new ATOM 0 HG2 LYS A 107 11.643 7.780 -5.913 1.00 1.89 H new ATOM 0 HG3 LYS A 107 11.231 8.168 -7.572 1.00 1.89 H new ATOM 0 HD2 LYS A 107 9.150 8.838 -7.026 1.00 2.96 H new ATOM 0 HD3 LYS A 107 8.880 7.469 -5.965 1.00 2.96 H new ATOM 0 HE2 LYS A 107 8.883 9.372 -4.526 1.00 3.87 H new ATOM 0 HE3 LYS A 107 10.441 8.609 -4.275 1.00 3.87 H new ATOM 0 HZ1 LYS A 107 11.273 10.618 -4.698 1.00 4.87 H new ATOM 0 HZ2 LYS A 107 10.927 10.319 -6.333 1.00 4.87 H new ATOM 0 HZ3 LYS A 107 9.828 11.193 -5.378 1.00 4.87 H new ATOM 1336 N ALA A 108 11.458 3.540 -5.755 1.00 0.77 N ATOM 1337 CA ALA A 108 11.966 2.170 -5.812 1.00 0.73 C ATOM 1338 C ALA A 108 10.906 1.147 -5.414 1.00 0.63 C ATOM 1339 O ALA A 108 10.680 0.168 -6.123 1.00 0.68 O ATOM 1340 CB ALA A 108 13.189 2.025 -4.926 1.00 0.85 C ATOM 0 H ALA A 108 12.100 4.208 -5.328 1.00 0.77 H new ATOM 0 HA ALA A 108 12.242 1.970 -6.847 1.00 0.73 H new ATOM 0 HB1 ALA A 108 13.557 1.000 -4.978 1.00 0.85 H new ATOM 0 HB2 ALA A 108 13.968 2.708 -5.266 1.00 0.85 H new ATOM 0 HB3 ALA A 108 12.923 2.263 -3.896 1.00 0.85 H new ATOM 1346 N LEU A 109 10.251 1.377 -4.285 1.00 0.70 N ATOM 1347 CA LEU A 109 9.212 0.466 -3.825 1.00 0.80 C ATOM 1348 C LEU A 109 8.148 0.328 -4.906 1.00 0.66 C ATOM 1349 O LEU A 109 7.773 -0.781 -5.310 1.00 0.76 O ATOM 1350 CB LEU A 109 8.580 0.974 -2.525 1.00 1.05 C ATOM 1351 CG LEU A 109 9.472 0.884 -1.282 1.00 1.76 C ATOM 1352 CD1 LEU A 109 9.960 -0.536 -1.078 1.00 2.64 C ATOM 1353 CD2 LEU A 109 10.651 1.839 -1.389 1.00 2.27 C ATOM 0 H LEU A 109 10.418 2.178 -3.676 1.00 0.70 H new ATOM 0 HA LEU A 109 9.659 -0.508 -3.626 1.00 0.80 H new ATOM 0 HB2 LEU A 109 8.286 2.014 -2.666 1.00 1.05 H new ATOM 0 HB3 LEU A 109 7.668 0.407 -2.339 1.00 1.05 H new ATOM 0 HG LEU A 109 8.875 1.174 -0.417 1.00 1.76 H new ATOM 0 HD11 LEU A 109 10.592 -0.580 -0.191 1.00 2.64 H new ATOM 0 HD12 LEU A 109 9.105 -1.199 -0.948 1.00 2.64 H new ATOM 0 HD13 LEU A 109 10.535 -0.852 -1.949 1.00 2.64 H new ATOM 0 HD21 LEU A 109 11.269 1.756 -0.495 1.00 2.27 H new ATOM 0 HD22 LEU A 109 11.246 1.585 -2.266 1.00 2.27 H new ATOM 0 HD23 LEU A 109 10.284 2.861 -1.483 1.00 2.27 H new ATOM 1365 N ALA A 110 7.681 1.470 -5.385 1.00 0.56 N ATOM 1366 CA ALA A 110 6.681 1.496 -6.429 1.00 0.60 C ATOM 1367 C ALA A 110 7.264 0.992 -7.744 1.00 0.59 C ATOM 1368 O ALA A 110 6.537 0.523 -8.605 1.00 0.70 O ATOM 1369 CB ALA A 110 6.088 2.900 -6.550 1.00 0.79 C ATOM 0 H ALA A 110 7.982 2.390 -5.064 1.00 0.56 H new ATOM 0 HA ALA A 110 5.867 0.820 -6.168 1.00 0.60 H new ATOM 0 HB1 ALA A 110 5.336 2.910 -7.339 1.00 0.79 H new ATOM 0 HB2 ALA A 110 5.626 3.183 -5.604 1.00 0.79 H new ATOM 0 HB3 ALA A 110 6.879 3.609 -6.794 1.00 0.79 H new ATOM 1375 N ASP A 111 8.586 1.054 -7.859 1.00 0.57 N ATOM 1376 CA ASP A 111 9.302 0.575 -9.027 1.00 0.59 C ATOM 1377 C ASP A 111 9.158 -0.937 -9.103 1.00 0.55 C ATOM 1378 O ASP A 111 9.048 -1.514 -10.184 1.00 0.56 O ATOM 1379 CB ASP A 111 10.783 0.957 -8.946 1.00 0.78 C ATOM 1380 CG ASP A 111 11.506 0.748 -10.262 1.00 0.84 C ATOM 1381 OD1 ASP A 111 11.909 -0.401 -10.542 1.00 0.94 O ATOM 1382 OD2 ASP A 111 11.669 1.732 -11.013 1.00 0.88 O ATOM 0 H ASP A 111 9.192 1.442 -7.136 1.00 0.57 H new ATOM 0 HA ASP A 111 8.882 1.035 -9.922 1.00 0.59 H new ATOM 0 HB2 ASP A 111 10.870 2.002 -8.649 1.00 0.78 H new ATOM 0 HB3 ASP A 111 11.267 0.363 -8.170 1.00 0.78 H new ATOM 1387 N ALA A 112 9.135 -1.569 -7.928 1.00 0.61 N ATOM 1388 CA ALA A 112 8.975 -3.011 -7.839 1.00 0.70 C ATOM 1389 C ALA A 112 7.640 -3.407 -8.445 1.00 0.67 C ATOM 1390 O ALA A 112 7.584 -4.202 -9.383 1.00 0.75 O ATOM 1391 CB ALA A 112 9.069 -3.475 -6.391 1.00 0.82 C ATOM 0 H ALA A 112 9.226 -1.099 -7.027 1.00 0.61 H new ATOM 0 HA ALA A 112 9.778 -3.495 -8.395 1.00 0.70 H new ATOM 0 HB1 ALA A 112 8.947 -4.557 -6.347 1.00 0.82 H new ATOM 0 HB2 ALA A 112 10.043 -3.203 -5.984 1.00 0.82 H new ATOM 0 HB3 ALA A 112 8.285 -2.997 -5.804 1.00 0.82 H new ATOM 1397 N ALA A 113 6.564 -2.822 -7.923 1.00 0.64 N ATOM 1398 CA ALA A 113 5.231 -3.098 -8.449 1.00 0.72 C ATOM 1399 C ALA A 113 5.057 -2.432 -9.811 1.00 0.67 C ATOM 1400 O ALA A 113 4.243 -2.866 -10.626 1.00 0.86 O ATOM 1401 CB ALA A 113 4.155 -2.617 -7.483 1.00 0.77 C ATOM 0 H ALA A 113 6.588 -2.162 -7.146 1.00 0.64 H new ATOM 0 HA ALA A 113 5.124 -4.176 -8.566 1.00 0.72 H new ATOM 0 HB1 ALA A 113 3.171 -2.834 -7.898 1.00 0.77 H new ATOM 0 HB2 ALA A 113 4.268 -3.130 -6.528 1.00 0.77 H new ATOM 0 HB3 ALA A 113 4.256 -1.542 -7.332 1.00 0.77 H new ATOM 1407 N ARG A 114 5.832 -1.374 -10.052 1.00 0.57 N ATOM 1408 CA ARG A 114 5.759 -0.653 -11.314 1.00 0.62 C ATOM 1409 C ARG A 114 6.356 -1.471 -12.443 1.00 0.65 C ATOM 1410 O ARG A 114 5.680 -1.821 -13.410 1.00 0.75 O ATOM 1411 CB ARG A 114 6.493 0.681 -11.232 1.00 0.69 C ATOM 1412 CG ARG A 114 6.619 1.397 -12.572 1.00 1.00 C ATOM 1413 CD ARG A 114 5.270 1.546 -13.257 1.00 1.56 C ATOM 1414 NE ARG A 114 5.307 2.551 -14.316 1.00 1.95 N ATOM 1415 CZ ARG A 114 4.223 3.122 -14.829 1.00 2.59 C ATOM 1416 NH1 ARG A 114 3.019 2.787 -14.386 1.00 3.23 N ATOM 1417 NH2 ARG A 114 4.342 4.031 -15.787 1.00 3.01 N ATOM 0 H ARG A 114 6.513 -1.002 -9.390 1.00 0.57 H new ATOM 0 HA ARG A 114 4.703 -0.471 -11.515 1.00 0.62 H new ATOM 0 HB2 ARG A 114 5.969 1.331 -10.531 1.00 0.69 H new ATOM 0 HB3 ARG A 114 7.490 0.512 -10.826 1.00 0.69 H new ATOM 0 HG2 ARG A 114 7.060 2.382 -12.419 1.00 1.00 H new ATOM 0 HG3 ARG A 114 7.297 0.841 -13.220 1.00 1.00 H new ATOM 0 HD2 ARG A 114 4.968 0.587 -13.677 1.00 1.56 H new ATOM 0 HD3 ARG A 114 4.517 1.823 -12.520 1.00 1.56 H new ATOM 0 HE ARG A 114 6.217 2.830 -14.683 1.00 1.95 H new ATOM 0 HH11 ARG A 114 2.923 2.089 -13.649 1.00 3.23 H new ATOM 0 HH12 ARG A 114 2.189 3.228 -14.782 1.00 3.23 H new ATOM 0 HH21 ARG A 114 5.266 4.292 -16.130 1.00 3.01 H new ATOM 0 HH22 ARG A 114 3.509 4.469 -16.181 1.00 3.01 H new ATOM 1431 N GLU A 115 7.637 -1.755 -12.301 1.00 0.63 N ATOM 1432 CA GLU A 115 8.371 -2.515 -13.289 1.00 0.71 C ATOM 1433 C GLU A 115 7.712 -3.869 -13.523 1.00 0.85 C ATOM 1434 O GLU A 115 7.619 -4.337 -14.657 1.00 1.02 O ATOM 1435 CB GLU A 115 9.811 -2.674 -12.822 1.00 0.67 C ATOM 1436 CG GLU A 115 10.733 -3.267 -13.875 1.00 1.21 C ATOM 1437 CD GLU A 115 12.150 -3.461 -13.369 1.00 1.83 C ATOM 1438 OE1 GLU A 115 12.922 -2.479 -13.374 1.00 1.97 O ATOM 1439 OE2 GLU A 115 12.487 -4.595 -12.971 1.00 2.59 O ATOM 0 H GLU A 115 8.195 -1.465 -11.498 1.00 0.63 H new ATOM 0 HA GLU A 115 8.364 -1.983 -14.240 1.00 0.71 H new ATOM 0 HB2 GLU A 115 10.196 -1.699 -12.522 1.00 0.67 H new ATOM 0 HB3 GLU A 115 9.828 -3.310 -11.937 1.00 0.67 H new ATOM 0 HG2 GLU A 115 10.334 -4.227 -14.203 1.00 1.21 H new ATOM 0 HG3 GLU A 115 10.749 -2.614 -14.747 1.00 1.21 H new ATOM 1446 N ALA A 116 7.229 -4.480 -12.446 1.00 0.84 N ATOM 1447 CA ALA A 116 6.549 -5.765 -12.544 1.00 1.03 C ATOM 1448 C ALA A 116 5.300 -5.622 -13.402 1.00 1.11 C ATOM 1449 O ALA A 116 4.903 -6.546 -14.112 1.00 1.28 O ATOM 1450 CB ALA A 116 6.185 -6.285 -11.157 1.00 1.08 C ATOM 0 H ALA A 116 7.296 -4.107 -11.499 1.00 0.84 H new ATOM 0 HA ALA A 116 7.221 -6.485 -13.012 1.00 1.03 H new ATOM 0 HB1 ALA A 116 5.678 -7.245 -11.250 1.00 1.08 H new ATOM 0 HB2 ALA A 116 7.092 -6.409 -10.565 1.00 1.08 H new ATOM 0 HB3 ALA A 116 5.524 -5.572 -10.663 1.00 1.08 H new ATOM 1456 N GLY A 117 4.687 -4.446 -13.320 1.00 1.01 N ATOM 1457 CA GLY A 117 3.484 -4.164 -14.077 1.00 1.09 C ATOM 1458 C GLY A 117 2.399 -3.612 -13.191 1.00 0.98 C ATOM 1459 O GLY A 117 1.436 -4.302 -12.865 1.00 1.07 O ATOM 0 H GLY A 117 5.008 -3.675 -12.735 1.00 1.01 H new ATOM 0 HA2 GLY A 117 3.709 -3.450 -14.869 1.00 1.09 H new ATOM 0 HA3 GLY A 117 3.133 -5.076 -14.560 1.00 1.09 H new ATOM 1463 N LEU A 118 2.583 -2.369 -12.785 1.00 0.99 N ATOM 1464 CA LEU A 118 1.657 -1.700 -11.894 1.00 1.08 C ATOM 1465 C LEU A 118 0.338 -1.365 -12.569 1.00 0.96 C ATOM 1466 O LEU A 118 0.252 -0.460 -13.398 1.00 1.25 O ATOM 1467 CB LEU A 118 2.325 -0.445 -11.351 1.00 1.61 C ATOM 1468 CG LEU A 118 1.421 0.547 -10.639 1.00 2.05 C ATOM 1469 CD1 LEU A 118 2.237 1.299 -9.611 1.00 2.65 C ATOM 1470 CD2 LEU A 118 0.791 1.511 -11.633 1.00 2.48 C ATOM 0 H LEU A 118 3.379 -1.796 -13.065 1.00 0.99 H new ATOM 0 HA LEU A 118 1.413 -2.379 -11.077 1.00 1.08 H new ATOM 0 HB2 LEU A 118 3.111 -0.748 -10.659 1.00 1.61 H new ATOM 0 HB3 LEU A 118 2.811 0.069 -12.180 1.00 1.61 H new ATOM 0 HG LEU A 118 0.612 0.011 -10.142 1.00 2.05 H new ATOM 0 HD11 LEU A 118 1.599 2.015 -9.093 1.00 2.65 H new ATOM 0 HD12 LEU A 118 2.652 0.595 -8.890 1.00 2.65 H new ATOM 0 HD13 LEU A 118 3.049 1.830 -10.108 1.00 2.65 H new ATOM 0 HD21 LEU A 118 0.148 2.212 -11.102 1.00 2.48 H new ATOM 0 HD22 LEU A 118 1.575 2.061 -12.154 1.00 2.48 H new ATOM 0 HD23 LEU A 118 0.198 0.952 -12.357 1.00 2.48 H new ATOM 1482 N GLU A 119 -0.693 -2.123 -12.197 1.00 0.73 N ATOM 1483 CA GLU A 119 -2.024 -1.937 -12.746 1.00 0.78 C ATOM 1484 C GLU A 119 -3.083 -2.034 -11.648 1.00 0.72 C ATOM 1485 O GLU A 119 -3.310 -3.109 -11.098 1.00 0.66 O ATOM 1486 CB GLU A 119 -2.294 -3.000 -13.810 1.00 0.84 C ATOM 1487 CG GLU A 119 -1.112 -3.250 -14.734 1.00 1.48 C ATOM 1488 CD GLU A 119 -1.112 -2.340 -15.946 1.00 2.17 C ATOM 1489 OE1 GLU A 119 -0.536 -1.235 -15.859 1.00 2.56 O ATOM 1490 OE2 GLU A 119 -1.689 -2.731 -16.982 1.00 2.85 O ATOM 0 H GLU A 119 -0.625 -2.876 -11.512 1.00 0.73 H new ATOM 0 HA GLU A 119 -2.077 -0.945 -13.194 1.00 0.78 H new ATOM 0 HB2 GLU A 119 -2.564 -3.934 -13.318 1.00 0.84 H new ATOM 0 HB3 GLU A 119 -3.153 -2.694 -14.407 1.00 0.84 H new ATOM 0 HG2 GLU A 119 -0.185 -3.107 -14.178 1.00 1.48 H new ATOM 0 HG3 GLU A 119 -1.128 -4.288 -15.065 1.00 1.48 H new ATOM 1497 N PHE A 120 -3.742 -0.921 -11.341 1.00 0.85 N ATOM 1498 CA PHE A 120 -4.781 -0.919 -10.311 1.00 0.91 C ATOM 1499 C PHE A 120 -5.346 0.480 -10.091 1.00 1.15 C ATOM 1500 O PHE A 120 -4.930 1.139 -9.114 1.00 1.57 O ATOM 1501 CB PHE A 120 -4.235 -1.484 -9.006 1.00 0.78 C ATOM 1502 CG PHE A 120 -5.151 -2.478 -8.347 1.00 1.08 C ATOM 1503 CD1 PHE A 120 -6.525 -2.344 -8.447 1.00 1.42 C ATOM 1504 CD2 PHE A 120 -4.635 -3.556 -7.639 1.00 1.53 C ATOM 1505 CE1 PHE A 120 -7.370 -3.264 -7.854 1.00 1.77 C ATOM 1506 CE2 PHE A 120 -5.477 -4.474 -7.044 1.00 1.97 C ATOM 1507 CZ PHE A 120 -6.843 -4.330 -7.152 1.00 1.95 C ATOM 1508 OXT PHE A 120 -6.197 0.908 -10.899 1.00 1.71 O ATOM 0 H PHE A 120 -3.579 -0.017 -11.784 1.00 0.85 H new ATOM 0 HA PHE A 120 -5.595 -1.555 -10.657 1.00 0.91 H new ATOM 0 HB2 PHE A 120 -3.275 -1.962 -9.201 1.00 0.78 H new ATOM 0 HB3 PHE A 120 -4.048 -0.662 -8.315 1.00 0.78 H new ATOM 0 HD1 PHE A 120 -6.942 -1.511 -8.994 1.00 1.42 H new ATOM 0 HD2 PHE A 120 -3.565 -3.677 -7.553 1.00 1.53 H new ATOM 0 HE1 PHE A 120 -8.440 -3.149 -7.940 1.00 1.77 H new ATOM 0 HE2 PHE A 120 -5.064 -5.306 -6.493 1.00 1.97 H new ATOM 0 HZ PHE A 120 -7.501 -5.050 -6.688 1.00 1.95 H new