USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 420 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 32 ASN :FLIP amide:sc= -2.57! C(o=-3.9!,f=-2.6!) USER MOD Set 1.2: A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 CYS SG : rot 180:sc= -0.109 USER MOD Single : A 6 CYS SG : rot -150:sc= -0.0725 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.505 X(o=-0.51,f=-0.034) USER MOD Single : A 17 GLN :FLIP amide:sc=-0.00175 F(o=-1,f=-0.0017) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -67:sc= 1.23 USER MOD Single : A 31 THR OG1 : rot -56:sc= 1.18 USER MOD Single : A 33 GLN :FLIP amide:sc= 0.148 F(o=-0.52,f=0.15) USER MOD Single : A 37 ASN : amide:sc= -0.413 K(o=-0.41,f=-5.1!) USER MOD Single : A 39 TYR OH : rot 180:sc= -0.296 USER MOD Single : A 44 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.048) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.447 X(o=-0.45,f=-0.63) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 49 N PRO A 4 11.956 -1.176 1.726 1.00 0.68 N ATOM 50 CA PRO A 4 11.302 -0.562 0.565 1.00 0.55 C ATOM 51 C PRO A 4 10.008 0.156 0.934 1.00 0.44 C ATOM 52 O PRO A 4 9.321 -0.227 1.880 1.00 0.44 O ATOM 53 CB PRO A 4 11.009 -1.754 -0.348 1.00 0.70 C ATOM 54 CG PRO A 4 10.879 -2.912 0.577 1.00 0.93 C ATOM 55 CD PRO A 4 11.832 -2.648 1.711 1.00 0.81 C ATOM 0 HA PRO A 4 11.928 0.203 0.106 1.00 0.55 H new ATOM 0 HB2 PRO A 4 10.094 -1.599 -0.921 1.00 0.70 H new ATOM 0 HB3 PRO A 4 11.813 -1.909 -1.067 1.00 0.70 H new ATOM 0 HG2 PRO A 4 9.856 -3.007 0.941 1.00 0.93 H new ATOM 0 HG3 PRO A 4 11.125 -3.845 0.070 1.00 0.93 H new ATOM 0 HD2 PRO A 4 11.445 -3.027 2.657 1.00 0.81 H new ATOM 0 HD3 PRO A 4 12.796 -3.130 1.545 1.00 0.81 H new ATOM 63 N CYS A 5 9.685 1.197 0.174 1.00 0.39 N ATOM 64 CA CYS A 5 8.473 1.973 0.409 1.00 0.35 C ATOM 65 C CYS A 5 7.789 2.305 -0.913 1.00 0.30 C ATOM 66 O CYS A 5 8.387 2.167 -1.980 1.00 0.41 O ATOM 67 CB CYS A 5 8.804 3.262 1.162 1.00 0.46 C ATOM 68 SG CYS A 5 9.608 2.998 2.760 1.00 1.34 S ATOM 0 H CYS A 5 10.247 1.523 -0.612 1.00 0.39 H new ATOM 0 HA CYS A 5 7.794 1.374 1.016 1.00 0.35 H new ATOM 0 HB2 CYS A 5 9.452 3.878 0.539 1.00 0.46 H new ATOM 0 HB3 CYS A 5 7.884 3.825 1.319 1.00 0.46 H new ATOM 0 HG CYS A 5 9.850 4.146 3.319 1.00 1.34 H new ATOM 74 N CYS A 6 6.535 2.741 -0.840 1.00 0.26 N ATOM 75 CA CYS A 6 5.778 3.087 -2.038 1.00 0.21 C ATOM 76 C CYS A 6 4.823 4.243 -1.769 1.00 0.21 C ATOM 77 O CYS A 6 4.689 4.702 -0.635 1.00 0.25 O ATOM 78 CB CYS A 6 5.001 1.880 -2.561 1.00 0.22 C ATOM 79 SG CYS A 6 3.557 1.439 -1.566 1.00 0.27 S ATOM 0 H CYS A 6 6.023 2.863 0.034 1.00 0.26 H new ATOM 0 HA CYS A 6 6.494 3.399 -2.799 1.00 0.21 H new ATOM 0 HB2 CYS A 6 4.676 2.086 -3.581 1.00 0.22 H new ATOM 0 HB3 CYS A 6 5.672 1.022 -2.607 1.00 0.22 H new ATOM 0 HG CYS A 6 3.347 0.159 -1.650 1.00 0.27 H new ATOM 85 N ARG A 7 4.161 4.704 -2.823 1.00 0.19 N ATOM 86 CA ARG A 7 3.224 5.819 -2.711 1.00 0.22 C ATOM 87 C ARG A 7 2.002 5.604 -3.602 1.00 0.21 C ATOM 88 O ARG A 7 2.126 5.187 -4.752 1.00 0.25 O ATOM 89 CB ARG A 7 3.918 7.133 -3.083 1.00 0.25 C ATOM 90 CG ARG A 7 4.436 7.173 -4.512 1.00 0.96 C ATOM 91 CD ARG A 7 5.186 8.465 -4.794 1.00 0.93 C ATOM 92 NE ARG A 7 5.607 8.562 -6.189 1.00 1.74 N ATOM 93 CZ ARG A 7 6.299 9.586 -6.682 1.00 2.01 C ATOM 94 NH1 ARG A 7 6.654 10.592 -5.894 1.00 1.44 N ATOM 95 NH2 ARG A 7 6.637 9.604 -7.964 1.00 3.13 N ATOM 0 H ARG A 7 4.254 4.325 -3.765 1.00 0.19 H new ATOM 0 HA ARG A 7 2.886 5.872 -1.676 1.00 0.22 H new ATOM 0 HB2 ARG A 7 3.218 7.956 -2.937 1.00 0.25 H new ATOM 0 HB3 ARG A 7 4.751 7.298 -2.400 1.00 0.25 H new ATOM 0 HG2 ARG A 7 5.095 6.322 -4.686 1.00 0.96 H new ATOM 0 HG3 ARG A 7 3.601 7.076 -5.206 1.00 0.96 H new ATOM 0 HD2 ARG A 7 4.549 9.315 -4.548 1.00 0.93 H new ATOM 0 HD3 ARG A 7 6.061 8.525 -4.147 1.00 0.93 H new ATOM 0 HE ARG A 7 5.356 7.802 -6.821 1.00 1.74 H new ATOM 0 HH11 ARG A 7 6.397 10.582 -4.907 1.00 1.44 H new ATOM 0 HH12 ARG A 7 7.184 11.376 -6.275 1.00 1.44 H new ATOM 0 HH21 ARG A 7 6.367 8.832 -8.574 1.00 3.13 H new ATOM 0 HH22 ARG A 7 7.167 10.390 -8.341 1.00 3.13 H new ATOM 109 N GLY A 8 0.822 5.901 -3.063 1.00 0.21 N ATOM 110 CA GLY A 8 -0.407 5.728 -3.818 1.00 0.22 C ATOM 111 C GLY A 8 -0.616 6.808 -4.862 1.00 0.19 C ATOM 112 O GLY A 8 -0.282 7.971 -4.639 1.00 0.27 O ATOM 0 H GLY A 8 0.695 6.259 -2.116 1.00 0.21 H new ATOM 0 HA2 GLY A 8 -0.392 4.754 -4.308 1.00 0.22 H new ATOM 0 HA3 GLY A 8 -1.253 5.726 -3.130 1.00 0.22 H new ATOM 116 N LEU A 9 -1.175 6.417 -6.006 1.00 0.25 N ATOM 117 CA LEU A 9 -1.436 7.354 -7.095 1.00 0.31 C ATOM 118 C LEU A 9 -2.912 7.732 -7.145 1.00 0.30 C ATOM 119 O LEU A 9 -3.266 8.846 -7.532 1.00 0.39 O ATOM 120 CB LEU A 9 -1.003 6.751 -8.435 1.00 0.43 C ATOM 121 CG LEU A 9 0.489 6.878 -8.765 1.00 0.60 C ATOM 122 CD1 LEU A 9 0.871 8.337 -8.960 1.00 1.34 C ATOM 123 CD2 LEU A 9 1.342 6.244 -7.675 1.00 0.86 C ATOM 0 H LEU A 9 -1.456 5.456 -6.202 1.00 0.25 H new ATOM 0 HA LEU A 9 -0.855 8.257 -6.910 1.00 0.31 H new ATOM 0 HB2 LEU A 9 -1.270 5.694 -8.441 1.00 0.43 H new ATOM 0 HB3 LEU A 9 -1.575 7.229 -9.230 1.00 0.43 H new ATOM 0 HG LEU A 9 0.676 6.344 -9.697 1.00 0.60 H new ATOM 0 HD11 LEU A 9 1.933 8.407 -9.193 1.00 1.34 H new ATOM 0 HD12 LEU A 9 0.291 8.758 -9.781 1.00 1.34 H new ATOM 0 HD13 LEU A 9 0.663 8.893 -8.046 1.00 1.34 H new ATOM 0 HD21 LEU A 9 2.396 6.347 -7.932 1.00 0.86 H new ATOM 0 HD22 LEU A 9 1.150 6.744 -6.726 1.00 0.86 H new ATOM 0 HD23 LEU A 9 1.092 5.187 -7.586 1.00 0.86 H new ATOM 135 N TYR A 10 -3.768 6.795 -6.751 1.00 0.31 N ATOM 136 CA TYR A 10 -5.209 7.025 -6.745 1.00 0.44 C ATOM 137 C TYR A 10 -5.758 6.979 -5.325 1.00 0.35 C ATOM 138 O TYR A 10 -5.268 6.227 -4.483 1.00 0.34 O ATOM 139 CB TYR A 10 -5.925 5.984 -7.603 1.00 0.64 C ATOM 140 CG TYR A 10 -5.329 5.812 -8.981 1.00 0.81 C ATOM 141 CD1 TYR A 10 -5.629 6.701 -10.005 1.00 1.72 C ATOM 142 CD2 TYR A 10 -4.466 4.759 -9.257 1.00 0.76 C ATOM 143 CE1 TYR A 10 -5.086 6.545 -11.267 1.00 2.56 C ATOM 144 CE2 TYR A 10 -3.919 4.597 -10.515 1.00 1.48 C ATOM 145 CZ TYR A 10 -4.232 5.492 -11.516 1.00 2.42 C ATOM 146 OH TYR A 10 -3.689 5.334 -12.770 1.00 3.28 O ATOM 0 H TYR A 10 -3.489 5.868 -6.431 1.00 0.31 H new ATOM 0 HA TYR A 10 -5.389 8.016 -7.162 1.00 0.44 H new ATOM 0 HB2 TYR A 10 -5.904 5.025 -7.086 1.00 0.64 H new ATOM 0 HB3 TYR A 10 -6.972 6.269 -7.704 1.00 0.64 H new ATOM 0 HD1 TYR A 10 -6.297 7.527 -9.812 1.00 1.72 H new ATOM 0 HD2 TYR A 10 -4.219 4.056 -8.475 1.00 0.76 H new ATOM 0 HE1 TYR A 10 -5.330 7.244 -12.053 1.00 2.56 H new ATOM 0 HE2 TYR A 10 -3.249 3.773 -10.714 1.00 1.48 H new ATOM 0 HH TYR A 10 -3.108 4.545 -12.778 1.00 3.28 H new ATOM 156 N ASP A 11 -6.779 7.789 -5.065 1.00 0.38 N ATOM 157 CA ASP A 11 -7.394 7.843 -3.750 1.00 0.36 C ATOM 158 C ASP A 11 -8.348 6.684 -3.519 1.00 0.41 C ATOM 159 O ASP A 11 -8.855 6.071 -4.458 1.00 0.53 O ATOM 160 CB ASP A 11 -8.130 9.164 -3.572 1.00 0.42 C ATOM 161 CG ASP A 11 -9.098 9.148 -2.405 1.00 1.23 C ATOM 162 OD1 ASP A 11 -8.635 9.236 -1.249 1.00 2.01 O ATOM 163 OD2 ASP A 11 -10.320 9.053 -2.648 1.00 1.59 O ATOM 0 H ASP A 11 -7.197 8.417 -5.752 1.00 0.38 H new ATOM 0 HA ASP A 11 -6.596 7.765 -3.012 1.00 0.36 H new ATOM 0 HB2 ASP A 11 -7.403 9.962 -3.423 1.00 0.42 H new ATOM 0 HB3 ASP A 11 -8.675 9.396 -4.487 1.00 0.42 H new ATOM 168 N PHE A 12 -8.582 6.406 -2.246 1.00 0.42 N ATOM 169 CA PHE A 12 -9.474 5.329 -1.836 1.00 0.51 C ATOM 170 C PHE A 12 -9.841 5.459 -0.364 1.00 0.54 C ATOM 171 O PHE A 12 -8.970 5.424 0.507 1.00 0.52 O ATOM 172 CB PHE A 12 -8.825 3.972 -2.083 1.00 0.59 C ATOM 173 CG PHE A 12 -9.633 3.075 -2.978 1.00 0.76 C ATOM 174 CD1 PHE A 12 -10.732 2.389 -2.484 1.00 0.97 C ATOM 175 CD2 PHE A 12 -9.294 2.919 -4.313 1.00 0.93 C ATOM 176 CE1 PHE A 12 -11.477 1.565 -3.306 1.00 1.19 C ATOM 177 CE2 PHE A 12 -10.037 2.095 -5.138 1.00 1.18 C ATOM 178 CZ PHE A 12 -11.126 1.413 -4.632 1.00 1.27 C ATOM 0 H PHE A 12 -8.162 6.917 -1.470 1.00 0.42 H new ATOM 0 HA PHE A 12 -10.383 5.404 -2.433 1.00 0.51 H new ATOM 0 HB2 PHE A 12 -7.841 4.124 -2.527 1.00 0.59 H new ATOM 0 HB3 PHE A 12 -8.669 3.473 -1.126 1.00 0.59 H new ATOM 0 HD1 PHE A 12 -11.009 2.500 -1.446 1.00 0.97 H new ATOM 0 HD2 PHE A 12 -8.441 3.447 -4.713 1.00 0.93 H new ATOM 0 HE1 PHE A 12 -12.334 1.040 -2.911 1.00 1.19 H new ATOM 0 HE2 PHE A 12 -9.766 1.985 -6.178 1.00 1.18 H new ATOM 0 HZ PHE A 12 -11.702 0.762 -5.273 1.00 1.27 H new ATOM 188 N GLU A 13 -11.133 5.610 -0.089 1.00 0.64 N ATOM 189 CA GLU A 13 -11.607 5.736 1.283 1.00 0.72 C ATOM 190 C GLU A 13 -11.839 4.353 1.893 1.00 0.82 C ATOM 191 O GLU A 13 -12.615 3.559 1.364 1.00 0.96 O ATOM 192 CB GLU A 13 -12.894 6.567 1.333 1.00 0.79 C ATOM 193 CG GLU A 13 -13.965 6.118 0.351 1.00 1.74 C ATOM 194 CD GLU A 13 -14.949 5.140 0.963 1.00 2.24 C ATOM 195 OE1 GLU A 13 -15.639 5.519 1.931 1.00 2.40 O ATOM 196 OE2 GLU A 13 -15.023 3.991 0.478 1.00 3.00 O ATOM 0 H GLU A 13 -11.867 5.648 -0.796 1.00 0.64 H new ATOM 0 HA GLU A 13 -10.844 6.250 1.867 1.00 0.72 H new ATOM 0 HB2 GLU A 13 -13.302 6.524 2.343 1.00 0.79 H new ATOM 0 HB3 GLU A 13 -12.648 7.610 1.133 1.00 0.79 H new ATOM 0 HG2 GLU A 13 -14.506 6.991 -0.014 1.00 1.74 H new ATOM 0 HG3 GLU A 13 -13.488 5.655 -0.513 1.00 1.74 H new ATOM 203 N PRO A 14 -11.158 4.033 3.011 1.00 0.93 N ATOM 204 CA PRO A 14 -11.307 2.731 3.664 1.00 1.06 C ATOM 205 C PRO A 14 -12.665 2.576 4.338 1.00 1.01 C ATOM 206 O PRO A 14 -13.145 3.492 5.007 1.00 1.06 O ATOM 207 CB PRO A 14 -10.184 2.715 4.703 1.00 1.30 C ATOM 208 CG PRO A 14 -9.899 4.150 4.987 1.00 1.26 C ATOM 209 CD PRO A 14 -10.202 4.905 3.722 1.00 1.10 C ATOM 0 HA PRO A 14 -11.248 1.909 2.950 1.00 1.06 H new ATOM 0 HB2 PRO A 14 -10.490 2.187 5.606 1.00 1.30 H new ATOM 0 HB3 PRO A 14 -9.300 2.205 4.320 1.00 1.30 H new ATOM 0 HG2 PRO A 14 -10.514 4.512 5.811 1.00 1.26 H new ATOM 0 HG3 PRO A 14 -8.859 4.288 5.281 1.00 1.26 H new ATOM 0 HD2 PRO A 14 -10.634 5.883 3.934 1.00 1.10 H new ATOM 0 HD3 PRO A 14 -9.301 5.075 3.132 1.00 1.10 H new ATOM 217 N GLU A 15 -13.283 1.414 4.153 1.00 1.07 N ATOM 218 CA GLU A 15 -14.588 1.140 4.742 1.00 1.17 C ATOM 219 C GLU A 15 -14.592 -0.208 5.460 1.00 1.04 C ATOM 220 O GLU A 15 -15.506 -0.512 6.226 1.00 1.11 O ATOM 221 CB GLU A 15 -15.670 1.163 3.660 1.00 1.48 C ATOM 222 CG GLU A 15 -17.084 1.057 4.207 1.00 2.05 C ATOM 223 CD GLU A 15 -18.139 1.148 3.123 1.00 2.59 C ATOM 224 OE1 GLU A 15 -18.476 0.100 2.533 1.00 3.06 O ATOM 225 OE2 GLU A 15 -18.629 2.266 2.864 1.00 3.05 O ATOM 0 H GLU A 15 -12.901 0.647 3.600 1.00 1.07 H new ATOM 0 HA GLU A 15 -14.800 1.918 5.476 1.00 1.17 H new ATOM 0 HB2 GLU A 15 -15.580 2.086 3.088 1.00 1.48 H new ATOM 0 HB3 GLU A 15 -15.496 0.340 2.967 1.00 1.48 H new ATOM 0 HG2 GLU A 15 -17.194 0.111 4.737 1.00 2.05 H new ATOM 0 HG3 GLU A 15 -17.248 1.851 4.935 1.00 2.05 H new ATOM 232 N ASN A 16 -13.560 -1.010 5.211 1.00 0.98 N ATOM 233 CA ASN A 16 -13.445 -2.324 5.830 1.00 0.98 C ATOM 234 C ASN A 16 -12.038 -2.545 6.379 1.00 0.78 C ATOM 235 O ASN A 16 -11.048 -2.315 5.685 1.00 0.62 O ATOM 236 CB ASN A 16 -13.793 -3.416 4.817 1.00 1.19 C ATOM 237 CG ASN A 16 -13.695 -4.809 5.406 1.00 1.44 C ATOM 238 OD1 ASN A 16 -14.659 -5.325 5.973 1.00 1.84 O ATOM 239 ND2 ASN A 16 -12.527 -5.426 5.273 1.00 2.12 N ATOM 0 H ASN A 16 -12.792 -0.771 4.584 1.00 0.98 H new ATOM 0 HA ASN A 16 -14.148 -2.373 6.661 1.00 0.98 H new ATOM 0 HB2 ASN A 16 -14.805 -3.253 4.445 1.00 1.19 H new ATOM 0 HB3 ASN A 16 -13.123 -3.339 3.961 1.00 1.19 H new ATOM 0 HD21 ASN A 16 -12.401 -6.366 5.648 1.00 2.12 H new ATOM 0 HD22 ASN A 16 -11.755 -4.960 4.796 1.00 2.12 H new ATOM 246 N GLN A 17 -11.960 -2.991 7.630 1.00 0.91 N ATOM 247 CA GLN A 17 -10.675 -3.237 8.277 1.00 0.84 C ATOM 248 C GLN A 17 -9.884 -4.313 7.538 1.00 0.67 C ATOM 249 O GLN A 17 -10.450 -5.297 7.064 1.00 0.73 O ATOM 250 CB GLN A 17 -10.882 -3.648 9.736 1.00 1.09 C ATOM 251 CG GLN A 17 -11.758 -4.879 9.908 1.00 1.42 C ATOM 252 CD GLN A 17 -11.986 -5.239 11.364 1.00 1.74 C ATOM 253 OE1 GLN A 17 -12.009 -4.231 12.230 1.00 2.13 O flip ATOM 254 NE2 GLN A 17 -12.144 -6.410 11.707 1.00 2.27 N flip ATOM 0 H GLN A 17 -12.771 -3.189 8.215 1.00 0.91 H new ATOM 0 HA GLN A 17 -10.102 -2.310 8.247 1.00 0.84 H new ATOM 0 HB2 GLN A 17 -9.910 -3.838 10.192 1.00 1.09 H new ATOM 0 HB3 GLN A 17 -11.331 -2.816 10.278 1.00 1.09 H new ATOM 0 HG2 GLN A 17 -12.720 -4.705 9.426 1.00 1.42 H new ATOM 0 HG3 GLN A 17 -11.295 -5.723 9.398 1.00 1.42 H new ATOM 0 HE21 GLN A 17 -12.119 -7.154 11.009 1.00 2.27 H new ATOM 0 HE22 GLN A 17 -12.300 -6.637 12.689 1.00 2.27 H new ATOM 263 N GLY A 18 -8.573 -4.113 7.448 1.00 0.54 N ATOM 264 CA GLY A 18 -7.716 -5.068 6.768 1.00 0.44 C ATOM 265 C GLY A 18 -7.124 -4.504 5.492 1.00 0.35 C ATOM 266 O GLY A 18 -6.092 -4.977 5.013 1.00 0.32 O ATOM 0 H GLY A 18 -8.087 -3.304 7.835 1.00 0.54 H new ATOM 0 HA2 GLY A 18 -6.910 -5.370 7.437 1.00 0.44 H new ATOM 0 HA3 GLY A 18 -8.289 -5.965 6.534 1.00 0.44 H new ATOM 270 N GLU A 19 -7.781 -3.488 4.942 1.00 0.39 N ATOM 271 CA GLU A 19 -7.320 -2.852 3.718 1.00 0.34 C ATOM 272 C GLU A 19 -6.643 -1.522 4.026 1.00 0.32 C ATOM 273 O GLU A 19 -6.849 -0.942 5.092 1.00 0.38 O ATOM 274 CB GLU A 19 -8.499 -2.616 2.776 1.00 0.38 C ATOM 275 CG GLU A 19 -9.577 -3.684 2.864 1.00 1.20 C ATOM 276 CD GLU A 19 -10.674 -3.493 1.835 1.00 1.19 C ATOM 277 OE1 GLU A 19 -10.537 -4.028 0.715 1.00 1.06 O ATOM 278 OE2 GLU A 19 -11.669 -2.806 2.149 1.00 1.51 O ATOM 0 H GLU A 19 -8.636 -3.088 5.328 1.00 0.39 H new ATOM 0 HA GLU A 19 -6.598 -3.513 3.239 1.00 0.34 H new ATOM 0 HB2 GLU A 19 -8.943 -1.646 3.000 1.00 0.38 H new ATOM 0 HB3 GLU A 19 -8.130 -2.569 1.751 1.00 0.38 H new ATOM 0 HG2 GLU A 19 -9.123 -4.665 2.727 1.00 1.20 H new ATOM 0 HG3 GLU A 19 -10.014 -3.672 3.862 1.00 1.20 H new ATOM 285 N LEU A 20 -5.833 -1.043 3.088 1.00 0.29 N ATOM 286 CA LEU A 20 -5.137 0.226 3.260 1.00 0.32 C ATOM 287 C LEU A 20 -5.873 1.343 2.527 1.00 0.34 C ATOM 288 O LEU A 20 -5.946 1.350 1.299 1.00 0.44 O ATOM 289 CB LEU A 20 -3.697 0.120 2.761 1.00 0.42 C ATOM 290 CG LEU A 20 -2.692 -0.394 3.794 1.00 0.65 C ATOM 291 CD1 LEU A 20 -1.356 -0.701 3.135 1.00 1.20 C ATOM 292 CD2 LEU A 20 -2.513 0.619 4.915 1.00 0.86 C ATOM 0 H LEU A 20 -5.643 -1.513 2.203 1.00 0.29 H new ATOM 0 HA LEU A 20 -5.117 0.465 4.323 1.00 0.32 H new ATOM 0 HB2 LEU A 20 -3.676 -0.542 1.895 1.00 0.42 H new ATOM 0 HB3 LEU A 20 -3.373 1.103 2.419 1.00 0.42 H new ATOM 0 HG LEU A 20 -3.083 -1.317 4.223 1.00 0.65 H new ATOM 0 HD11 LEU A 20 -0.655 -1.065 3.886 1.00 1.20 H new ATOM 0 HD12 LEU A 20 -1.495 -1.463 2.368 1.00 1.20 H new ATOM 0 HD13 LEU A 20 -0.959 0.205 2.678 1.00 1.20 H new ATOM 0 HD21 LEU A 20 -1.795 0.236 5.640 1.00 0.86 H new ATOM 0 HD22 LEU A 20 -2.146 1.558 4.501 1.00 0.86 H new ATOM 0 HD23 LEU A 20 -3.470 0.789 5.408 1.00 0.86 H new ATOM 304 N GLY A 21 -6.417 2.287 3.292 1.00 0.37 N ATOM 305 CA GLY A 21 -7.152 3.390 2.701 1.00 0.44 C ATOM 306 C GLY A 21 -6.440 4.721 2.846 1.00 0.57 C ATOM 307 O GLY A 21 -6.014 5.088 3.942 1.00 0.85 O ATOM 0 H GLY A 21 -6.361 2.306 4.310 1.00 0.37 H new ATOM 0 HA2 GLY A 21 -7.316 3.185 1.643 1.00 0.44 H new ATOM 0 HA3 GLY A 21 -8.134 3.457 3.168 1.00 0.44 H new ATOM 311 N PHE A 22 -6.319 5.444 1.735 1.00 0.49 N ATOM 312 CA PHE A 22 -5.656 6.746 1.728 1.00 0.74 C ATOM 313 C PHE A 22 -5.761 7.397 0.352 1.00 0.56 C ATOM 314 O PHE A 22 -6.358 6.834 -0.566 1.00 0.55 O ATOM 315 CB PHE A 22 -4.185 6.602 2.123 1.00 1.01 C ATOM 316 CG PHE A 22 -3.840 7.286 3.415 1.00 1.93 C ATOM 317 CD1 PHE A 22 -4.013 8.654 3.560 1.00 2.61 C ATOM 318 CD2 PHE A 22 -3.345 6.560 4.487 1.00 2.34 C ATOM 319 CE1 PHE A 22 -3.698 9.283 4.750 1.00 3.68 C ATOM 320 CE2 PHE A 22 -3.028 7.184 5.678 1.00 3.41 C ATOM 321 CZ PHE A 22 -3.201 8.557 5.803 1.00 4.08 C ATOM 0 H PHE A 22 -6.673 5.149 0.825 1.00 0.49 H new ATOM 0 HA PHE A 22 -6.157 7.383 2.457 1.00 0.74 H new ATOM 0 HB2 PHE A 22 -3.942 5.543 2.206 1.00 1.01 H new ATOM 0 HB3 PHE A 22 -3.562 7.011 1.327 1.00 1.01 H new ATOM 0 HD1 PHE A 22 -4.398 9.234 2.734 1.00 2.61 H new ATOM 0 HD2 PHE A 22 -3.205 5.493 4.390 1.00 2.34 H new ATOM 0 HE1 PHE A 22 -3.843 10.348 4.851 1.00 3.68 H new ATOM 0 HE2 PHE A 22 -2.647 6.607 6.508 1.00 3.41 H new ATOM 0 HZ PHE A 22 -2.945 9.052 6.728 1.00 4.08 H new ATOM 331 N LYS A 23 -5.177 8.584 0.215 1.00 0.51 N ATOM 332 CA LYS A 23 -5.208 9.306 -1.051 1.00 0.40 C ATOM 333 C LYS A 23 -3.817 9.436 -1.656 1.00 0.29 C ATOM 334 O LYS A 23 -2.818 9.049 -1.048 1.00 0.41 O ATOM 335 CB LYS A 23 -5.819 10.694 -0.882 1.00 0.56 C ATOM 336 CG LYS A 23 -5.410 11.378 0.406 1.00 0.70 C ATOM 337 CD LYS A 23 -6.321 10.977 1.554 1.00 1.32 C ATOM 338 CE LYS A 23 -7.675 11.659 1.456 1.00 2.12 C ATOM 339 NZ LYS A 23 -8.609 11.202 2.523 1.00 2.84 N ATOM 0 H LYS A 23 -4.678 9.065 0.964 1.00 0.51 H new ATOM 0 HA LYS A 23 -5.831 8.723 -1.729 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -5.524 11.318 -1.726 1.00 0.56 H new ATOM 0 HB3 LYS A 23 -6.905 10.611 -0.912 1.00 0.56 H new ATOM 0 HG2 LYS A 23 -4.380 11.118 0.648 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -5.443 12.459 0.273 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -6.456 9.895 1.551 1.00 1.32 H new ATOM 0 HD3 LYS A 23 -5.849 11.237 2.502 1.00 1.32 H new ATOM 0 HE2 LYS A 23 -7.543 12.739 1.528 1.00 2.12 H new ATOM 0 HE3 LYS A 23 -8.113 11.456 0.479 1.00 2.12 H new ATOM 0 HZ1 LYS A 23 -9.521 11.692 2.420 1.00 2.84 H new ATOM 0 HZ2 LYS A 23 -8.756 10.176 2.440 1.00 2.84 H new ATOM 0 HZ3 LYS A 23 -8.203 11.419 3.456 1.00 2.84 H new ATOM 353 N GLU A 24 -3.770 9.990 -2.861 1.00 0.33 N ATOM 354 CA GLU A 24 -2.518 10.193 -3.573 1.00 0.34 C ATOM 355 C GLU A 24 -1.518 10.956 -2.712 1.00 0.26 C ATOM 356 O GLU A 24 -1.899 11.780 -1.879 1.00 0.30 O ATOM 357 CB GLU A 24 -2.778 10.966 -4.862 1.00 0.47 C ATOM 358 CG GLU A 24 -3.385 12.330 -4.608 1.00 0.51 C ATOM 359 CD GLU A 24 -4.286 12.791 -5.737 1.00 1.29 C ATOM 360 OE1 GLU A 24 -3.776 13.436 -6.678 1.00 1.26 O ATOM 361 OE2 GLU A 24 -5.500 12.508 -5.681 1.00 2.24 O ATOM 0 H GLU A 24 -4.595 10.309 -3.369 1.00 0.33 H new ATOM 0 HA GLU A 24 -2.096 9.216 -3.809 1.00 0.34 H new ATOM 0 HB2 GLU A 24 -1.841 11.085 -5.406 1.00 0.47 H new ATOM 0 HB3 GLU A 24 -3.446 10.388 -5.500 1.00 0.47 H new ATOM 0 HG2 GLU A 24 -3.958 12.301 -3.681 1.00 0.51 H new ATOM 0 HG3 GLU A 24 -2.586 13.058 -4.467 1.00 0.51 H new ATOM 368 N GLY A 25 -0.242 10.670 -2.918 1.00 0.25 N ATOM 369 CA GLY A 25 0.803 11.332 -2.161 1.00 0.28 C ATOM 370 C GLY A 25 1.100 10.645 -0.844 1.00 0.29 C ATOM 371 O GLY A 25 2.089 10.960 -0.182 1.00 0.37 O ATOM 0 H GLY A 25 0.091 9.988 -3.599 1.00 0.25 H new ATOM 0 HA2 GLY A 25 1.713 11.367 -2.760 1.00 0.28 H new ATOM 0 HA3 GLY A 25 0.508 12.364 -1.969 1.00 0.28 H new ATOM 375 N ASP A 26 0.245 9.704 -0.461 1.00 0.25 N ATOM 376 CA ASP A 26 0.428 8.973 0.788 1.00 0.28 C ATOM 377 C ASP A 26 1.576 7.978 0.670 1.00 0.24 C ATOM 378 O ASP A 26 1.733 7.315 -0.355 1.00 0.35 O ATOM 379 CB ASP A 26 -0.857 8.241 1.175 1.00 0.32 C ATOM 380 CG ASP A 26 -0.695 7.421 2.439 1.00 1.29 C ATOM 381 OD1 ASP A 26 -0.637 8.020 3.533 1.00 2.30 O ATOM 382 OD2 ASP A 26 -0.627 6.178 2.335 1.00 1.39 O ATOM 0 H ASP A 26 -0.579 9.430 -0.995 1.00 0.25 H new ATOM 0 HA ASP A 26 0.672 9.695 1.567 1.00 0.28 H new ATOM 0 HB2 ASP A 26 -1.657 8.967 1.316 1.00 0.32 H new ATOM 0 HB3 ASP A 26 -1.160 7.587 0.357 1.00 0.32 H new ATOM 387 N ILE A 27 2.376 7.878 1.729 1.00 0.25 N ATOM 388 CA ILE A 27 3.512 6.963 1.747 1.00 0.24 C ATOM 389 C ILE A 27 3.286 5.841 2.755 1.00 0.23 C ATOM 390 O ILE A 27 2.937 6.093 3.908 1.00 0.32 O ATOM 391 CB ILE A 27 4.822 7.695 2.102 1.00 0.31 C ATOM 392 CG1 ILE A 27 4.992 8.954 1.242 1.00 0.37 C ATOM 393 CG2 ILE A 27 6.015 6.764 1.935 1.00 0.33 C ATOM 394 CD1 ILE A 27 5.115 8.674 -0.241 1.00 1.09 C ATOM 0 H ILE A 27 2.258 8.420 2.585 1.00 0.25 H new ATOM 0 HA ILE A 27 3.600 6.545 0.744 1.00 0.24 H new ATOM 0 HB ILE A 27 4.770 8.003 3.146 1.00 0.31 H new ATOM 0 HG12 ILE A 27 4.139 9.613 1.408 1.00 0.37 H new ATOM 0 HG13 ILE A 27 5.880 9.492 1.575 1.00 0.37 H new ATOM 0 HG21 ILE A 27 6.931 7.297 2.190 1.00 0.33 H new ATOM 0 HG22 ILE A 27 5.900 5.904 2.595 1.00 0.33 H new ATOM 0 HG23 ILE A 27 6.069 6.424 0.901 1.00 0.33 H new ATOM 0 HD11 ILE A 27 5.232 9.614 -0.780 1.00 1.09 H new ATOM 0 HD12 ILE A 27 5.984 8.042 -0.421 1.00 1.09 H new ATOM 0 HD13 ILE A 27 4.217 8.164 -0.591 1.00 1.09 H new ATOM 406 N ILE A 28 3.489 4.603 2.316 1.00 0.23 N ATOM 407 CA ILE A 28 3.307 3.441 3.180 1.00 0.26 C ATOM 408 C ILE A 28 4.545 2.547 3.154 1.00 0.22 C ATOM 409 O ILE A 28 5.209 2.426 2.124 1.00 0.22 O ATOM 410 CB ILE A 28 2.076 2.618 2.754 1.00 0.35 C ATOM 411 CG1 ILE A 28 0.834 3.512 2.708 1.00 0.48 C ATOM 412 CG2 ILE A 28 1.861 1.447 3.705 1.00 0.34 C ATOM 413 CD1 ILE A 28 -0.394 2.823 2.152 1.00 1.19 C ATOM 0 H ILE A 28 3.780 4.378 1.365 1.00 0.23 H new ATOM 0 HA ILE A 28 3.151 3.811 4.193 1.00 0.26 H new ATOM 0 HB ILE A 28 2.252 2.217 1.756 1.00 0.35 H new ATOM 0 HG12 ILE A 28 0.615 3.867 3.715 1.00 0.48 H new ATOM 0 HG13 ILE A 28 1.052 4.391 2.101 1.00 0.48 H new ATOM 0 HG21 ILE A 28 0.987 0.877 3.389 1.00 0.34 H new ATOM 0 HG22 ILE A 28 2.739 0.802 3.692 1.00 0.34 H new ATOM 0 HG23 ILE A 28 1.702 1.823 4.716 1.00 0.34 H new ATOM 0 HD11 ILE A 28 -1.233 3.519 2.151 1.00 1.19 H new ATOM 0 HD12 ILE A 28 -0.195 2.492 1.132 1.00 1.19 H new ATOM 0 HD13 ILE A 28 -0.639 1.960 2.772 1.00 1.19 H new ATOM 425 N THR A 29 4.854 1.924 4.290 1.00 0.23 N ATOM 426 CA THR A 29 6.015 1.046 4.381 1.00 0.22 C ATOM 427 C THR A 29 5.657 -0.376 3.968 1.00 0.22 C ATOM 428 O THR A 29 4.645 -0.921 4.403 1.00 0.34 O ATOM 429 CB THR A 29 6.603 1.022 5.804 1.00 0.31 C ATOM 430 OG1 THR A 29 5.641 0.494 6.725 1.00 0.44 O ATOM 431 CG2 THR A 29 7.021 2.418 6.242 1.00 0.48 C ATOM 0 H THR A 29 4.319 2.011 5.154 1.00 0.23 H new ATOM 0 HA THR A 29 6.765 1.447 3.699 1.00 0.22 H new ATOM 0 HB THR A 29 7.485 0.382 5.796 1.00 0.31 H new ATOM 0 HG1 THR A 29 4.891 1.119 6.809 1.00 0.44 H new ATOM 0 HG21 THR A 29 7.433 2.375 7.250 1.00 0.48 H new ATOM 0 HG22 THR A 29 7.777 2.803 5.557 1.00 0.48 H new ATOM 0 HG23 THR A 29 6.153 3.077 6.233 1.00 0.48 H new ATOM 439 N LEU A 30 6.498 -0.972 3.130 1.00 0.25 N ATOM 440 CA LEU A 30 6.269 -2.330 2.652 1.00 0.32 C ATOM 441 C LEU A 30 7.047 -3.340 3.485 1.00 0.25 C ATOM 442 O LEU A 30 8.247 -3.175 3.710 1.00 0.31 O ATOM 443 CB LEU A 30 6.699 -2.446 1.195 1.00 0.52 C ATOM 444 CG LEU A 30 6.212 -3.700 0.469 1.00 0.94 C ATOM 445 CD1 LEU A 30 4.696 -3.691 0.341 1.00 1.64 C ATOM 446 CD2 LEU A 30 6.865 -3.807 -0.900 1.00 1.80 C ATOM 0 H LEU A 30 7.345 -0.535 2.767 1.00 0.25 H new ATOM 0 HA LEU A 30 5.204 -2.545 2.743 1.00 0.32 H new ATOM 0 HB2 LEU A 30 6.338 -1.570 0.656 1.00 0.52 H new ATOM 0 HB3 LEU A 30 7.788 -2.420 1.151 1.00 0.52 H new ATOM 0 HG LEU A 30 6.499 -4.572 1.057 1.00 0.94 H new ATOM 0 HD11 LEU A 30 4.369 -4.592 -0.179 1.00 1.64 H new ATOM 0 HD12 LEU A 30 4.247 -3.662 1.334 1.00 1.64 H new ATOM 0 HD13 LEU A 30 4.384 -2.813 -0.224 1.00 1.64 H new ATOM 0 HD21 LEU A 30 6.508 -4.705 -1.404 1.00 1.80 H new ATOM 0 HD22 LEU A 30 6.609 -2.930 -1.495 1.00 1.80 H new ATOM 0 HD23 LEU A 30 7.947 -3.862 -0.784 1.00 1.80 H new ATOM 458 N THR A 31 6.364 -4.386 3.936 1.00 0.21 N ATOM 459 CA THR A 31 7.005 -5.416 4.735 1.00 0.26 C ATOM 460 C THR A 31 6.121 -6.654 4.861 1.00 0.26 C ATOM 461 O THR A 31 6.338 -7.503 5.725 1.00 0.35 O ATOM 462 CB THR A 31 7.377 -4.884 6.132 1.00 0.33 C ATOM 463 OG1 THR A 31 7.938 -5.930 6.932 1.00 0.49 O ATOM 464 CG2 THR A 31 6.162 -4.294 6.831 1.00 0.41 C ATOM 0 H THR A 31 5.371 -4.540 3.761 1.00 0.21 H new ATOM 0 HA THR A 31 7.921 -5.702 4.218 1.00 0.26 H new ATOM 0 HB THR A 31 8.119 -4.096 6.004 1.00 0.33 H new ATOM 0 HG1 THR A 31 7.307 -6.678 6.981 1.00 0.49 H new ATOM 0 HG21 THR A 31 6.452 -3.926 7.815 1.00 0.41 H new ATOM 0 HG22 THR A 31 5.765 -3.470 6.238 1.00 0.41 H new ATOM 0 HG23 THR A 31 5.397 -5.063 6.942 1.00 0.41 H new ATOM 472 N ASN A 32 5.127 -6.752 3.983 1.00 0.20 N ATOM 473 CA ASN A 32 4.209 -7.870 3.974 1.00 0.21 C ATOM 474 C ASN A 32 3.660 -8.045 2.573 1.00 0.18 C ATOM 475 O ASN A 32 3.947 -7.228 1.702 1.00 0.18 O ATOM 476 CB ASN A 32 3.065 -7.610 4.935 1.00 0.24 C ATOM 477 CG ASN A 32 3.501 -7.590 6.387 1.00 0.29 C ATOM 478 OD1 ASN A 32 3.770 -6.399 6.909 1.00 1.03 O flip ATOM 479 ND2 ASN A 32 3.588 -8.633 7.035 1.00 1.21 N flip ATOM 0 H ASN A 32 4.941 -6.056 3.261 1.00 0.20 H new ATOM 0 HA ASN A 32 4.734 -8.773 4.284 1.00 0.21 H new ATOM 0 HB2 ASN A 32 2.601 -6.655 4.688 1.00 0.24 H new ATOM 0 HB3 ASN A 32 2.304 -8.379 4.801 1.00 0.24 H new ATOM 0 HD21 ASN A 32 3.372 -9.527 6.594 1.00 1.21 H new ATOM 0 HD22 ASN A 32 3.876 -8.603 8.013 1.00 1.21 H new ATOM 486 N GLN A 33 2.861 -9.087 2.357 1.00 0.19 N ATOM 487 CA GLN A 33 2.293 -9.332 1.035 1.00 0.19 C ATOM 488 C GLN A 33 1.322 -10.500 1.026 1.00 0.26 C ATOM 489 O GLN A 33 1.456 -11.447 1.799 1.00 0.32 O ATOM 490 CB GLN A 33 3.409 -9.585 0.036 1.00 0.23 C ATOM 491 CG GLN A 33 3.636 -8.396 -0.859 1.00 0.22 C ATOM 492 CD GLN A 33 4.938 -8.476 -1.633 1.00 0.30 C ATOM 493 OE1 GLN A 33 5.368 -9.693 -1.948 1.00 1.04 O flip ATOM 494 NE2 GLN A 33 5.550 -7.454 -1.946 1.00 1.11 N flip ATOM 0 H GLN A 33 2.595 -9.767 3.070 1.00 0.19 H new ATOM 0 HA GLN A 33 1.731 -8.441 0.754 1.00 0.19 H new ATOM 0 HB2 GLN A 33 4.330 -9.819 0.571 1.00 0.23 H new ATOM 0 HB3 GLN A 33 3.163 -10.456 -0.571 1.00 0.23 H new ATOM 0 HG2 GLN A 33 2.807 -8.314 -1.562 1.00 0.22 H new ATOM 0 HG3 GLN A 33 3.634 -7.488 -0.255 1.00 0.22 H new ATOM 0 HE21 GLN A 33 5.183 -6.539 -1.683 1.00 1.11 H new ATOM 0 HE22 GLN A 33 6.424 -7.522 -2.468 1.00 1.11 H new ATOM 503 N ILE A 34 0.340 -10.417 0.134 1.00 0.28 N ATOM 504 CA ILE A 34 -0.658 -11.464 -0.002 1.00 0.38 C ATOM 505 C ILE A 34 -0.454 -12.245 -1.293 1.00 0.45 C ATOM 506 O ILE A 34 -0.690 -13.452 -1.349 1.00 0.56 O ATOM 507 CB ILE A 34 -2.092 -10.889 0.028 1.00 0.47 C ATOM 508 CG1 ILE A 34 -2.418 -10.320 1.413 1.00 0.49 C ATOM 509 CG2 ILE A 34 -3.112 -11.949 -0.372 1.00 0.66 C ATOM 510 CD1 ILE A 34 -2.469 -11.361 2.513 1.00 1.10 C ATOM 0 H ILE A 34 0.217 -9.632 -0.506 1.00 0.28 H new ATOM 0 HA ILE A 34 -0.534 -12.135 0.848 1.00 0.38 H new ATOM 0 HB ILE A 34 -2.146 -10.077 -0.697 1.00 0.47 H new ATOM 0 HG12 ILE A 34 -1.670 -9.570 1.671 1.00 0.49 H new ATOM 0 HG13 ILE A 34 -3.379 -9.808 1.367 1.00 0.49 H new ATOM 0 HG21 ILE A 34 -4.113 -11.520 -0.343 1.00 0.66 H new ATOM 0 HG22 ILE A 34 -2.896 -12.299 -1.382 1.00 0.66 H new ATOM 0 HG23 ILE A 34 -3.057 -12.788 0.322 1.00 0.66 H new ATOM 0 HD11 ILE A 34 -2.705 -10.877 3.461 1.00 1.10 H new ATOM 0 HD12 ILE A 34 -3.237 -12.099 2.281 1.00 1.10 H new ATOM 0 HD13 ILE A 34 -1.501 -11.857 2.590 1.00 1.10 H new ATOM 522 N ASP A 35 -0.010 -11.543 -2.326 1.00 0.41 N ATOM 523 CA ASP A 35 0.228 -12.156 -3.625 1.00 0.51 C ATOM 524 C ASP A 35 1.210 -11.318 -4.437 1.00 0.42 C ATOM 525 O ASP A 35 1.561 -10.206 -4.043 1.00 0.37 O ATOM 526 CB ASP A 35 -1.093 -12.308 -4.385 1.00 0.63 C ATOM 527 CG ASP A 35 -0.935 -13.072 -5.686 1.00 1.06 C ATOM 528 OD1 ASP A 35 -0.970 -14.320 -5.649 1.00 1.73 O ATOM 529 OD2 ASP A 35 -0.778 -12.422 -6.741 1.00 1.19 O ATOM 0 H ASP A 35 0.193 -10.544 -2.289 1.00 0.41 H new ATOM 0 HA ASP A 35 0.661 -13.144 -3.470 1.00 0.51 H new ATOM 0 HB2 ASP A 35 -1.815 -12.823 -3.751 1.00 0.63 H new ATOM 0 HB3 ASP A 35 -1.502 -11.320 -4.596 1.00 0.63 H new ATOM 534 N GLU A 36 1.652 -11.857 -5.567 1.00 0.49 N ATOM 535 CA GLU A 36 2.591 -11.154 -6.431 1.00 0.50 C ATOM 536 C GLU A 36 1.988 -9.853 -6.955 1.00 0.41 C ATOM 537 O GLU A 36 2.685 -9.030 -7.549 1.00 0.49 O ATOM 538 CB GLU A 36 3.005 -12.049 -7.603 1.00 0.62 C ATOM 539 CG GLU A 36 3.832 -13.258 -7.189 1.00 1.34 C ATOM 540 CD GLU A 36 3.036 -14.267 -6.382 1.00 2.24 C ATOM 541 OE1 GLU A 36 2.388 -15.139 -6.997 1.00 2.68 O ATOM 542 OE2 GLU A 36 3.063 -14.184 -5.136 1.00 2.93 O ATOM 0 H GLU A 36 1.375 -12.778 -5.906 1.00 0.49 H new ATOM 0 HA GLU A 36 3.473 -10.908 -5.840 1.00 0.50 H new ATOM 0 HB2 GLU A 36 2.109 -12.393 -8.120 1.00 0.62 H new ATOM 0 HB3 GLU A 36 3.577 -11.456 -8.317 1.00 0.62 H new ATOM 0 HG2 GLU A 36 4.228 -13.744 -8.081 1.00 1.34 H new ATOM 0 HG3 GLU A 36 4.687 -12.924 -6.602 1.00 1.34 H new ATOM 549 N ASN A 37 0.688 -9.672 -6.731 1.00 0.34 N ATOM 550 CA ASN A 37 -0.006 -8.471 -7.182 1.00 0.34 C ATOM 551 C ASN A 37 -0.369 -7.570 -6.004 1.00 0.26 C ATOM 552 O ASN A 37 0.003 -6.395 -5.974 1.00 0.36 O ATOM 553 CB ASN A 37 -1.266 -8.848 -7.963 1.00 0.43 C ATOM 554 CG ASN A 37 -0.954 -9.651 -9.211 1.00 1.41 C ATOM 555 OD1 ASN A 37 0.021 -10.403 -9.253 1.00 2.36 O ATOM 556 ND2 ASN A 37 -1.783 -9.497 -10.236 1.00 1.98 N ATOM 0 H ASN A 37 0.096 -10.342 -6.240 1.00 0.34 H new ATOM 0 HA ASN A 37 0.668 -7.919 -7.838 1.00 0.34 H new ATOM 0 HB2 ASN A 37 -1.930 -9.425 -7.319 1.00 0.43 H new ATOM 0 HB3 ASN A 37 -1.802 -7.941 -8.242 1.00 0.43 H new ATOM 0 HD21 ASN A 37 -1.625 -10.012 -11.102 1.00 1.98 H new ATOM 0 HD22 ASN A 37 -2.578 -8.863 -10.158 1.00 1.98 H new ATOM 563 N TRP A 38 -1.095 -8.123 -5.034 1.00 0.23 N ATOM 564 CA TRP A 38 -1.503 -7.361 -3.857 1.00 0.28 C ATOM 565 C TRP A 38 -0.415 -7.419 -2.787 1.00 0.20 C ATOM 566 O TRP A 38 0.005 -8.503 -2.381 1.00 0.25 O ATOM 567 CB TRP A 38 -2.828 -7.879 -3.281 1.00 0.50 C ATOM 568 CG TRP A 38 -3.867 -8.230 -4.312 1.00 0.51 C ATOM 569 CD1 TRP A 38 -3.737 -9.100 -5.358 1.00 1.46 C ATOM 570 CD2 TRP A 38 -5.211 -7.732 -4.373 1.00 1.00 C ATOM 571 NE1 TRP A 38 -4.907 -9.158 -6.074 1.00 1.64 N ATOM 572 CE2 TRP A 38 -5.828 -8.329 -5.489 1.00 1.16 C ATOM 573 CE3 TRP A 38 -5.949 -6.834 -3.596 1.00 2.06 C ATOM 574 CZ2 TRP A 38 -7.147 -8.058 -5.844 1.00 1.65 C ATOM 575 CZ3 TRP A 38 -7.258 -6.567 -3.951 1.00 2.69 C ATOM 576 CH2 TRP A 38 -7.846 -7.177 -5.065 1.00 2.32 C ATOM 0 H TRP A 38 -1.412 -9.093 -5.040 1.00 0.23 H new ATOM 0 HA TRP A 38 -1.651 -6.327 -4.168 1.00 0.28 H new ATOM 0 HB2 TRP A 38 -2.625 -8.762 -2.675 1.00 0.50 H new ATOM 0 HB3 TRP A 38 -3.239 -7.122 -2.614 1.00 0.50 H new ATOM 0 HD1 TRP A 38 -2.843 -9.661 -5.588 1.00 1.46 H new ATOM 0 HE1 TRP A 38 -5.065 -9.726 -6.906 1.00 1.64 H new ATOM 0 HE3 TRP A 38 -5.505 -6.358 -2.734 1.00 2.06 H new ATOM 0 HZ2 TRP A 38 -7.602 -8.527 -6.704 1.00 1.65 H new ATOM 0 HZ3 TRP A 38 -7.838 -5.875 -3.358 1.00 2.69 H new ATOM 0 HH2 TRP A 38 -8.871 -6.948 -5.315 1.00 2.32 H new ATOM 587 N TYR A 39 0.036 -6.252 -2.331 1.00 0.20 N ATOM 588 CA TYR A 39 1.083 -6.183 -1.314 1.00 0.18 C ATOM 589 C TYR A 39 0.498 -5.879 0.052 1.00 0.17 C ATOM 590 O TYR A 39 -0.708 -5.703 0.197 1.00 0.23 O ATOM 591 CB TYR A 39 2.111 -5.106 -1.680 1.00 0.29 C ATOM 592 CG TYR A 39 3.073 -5.490 -2.791 1.00 0.89 C ATOM 593 CD1 TYR A 39 2.827 -6.574 -3.630 1.00 1.31 C ATOM 594 CD2 TYR A 39 4.234 -4.755 -2.999 1.00 1.55 C ATOM 595 CE1 TYR A 39 3.711 -6.912 -4.638 1.00 2.05 C ATOM 596 CE2 TYR A 39 5.121 -5.086 -4.005 1.00 2.30 C ATOM 597 CZ TYR A 39 4.856 -6.165 -4.820 1.00 2.48 C ATOM 598 OH TYR A 39 5.736 -6.497 -5.824 1.00 3.28 O ATOM 0 H TYR A 39 -0.306 -5.345 -2.648 1.00 0.20 H new ATOM 0 HA TYR A 39 1.574 -7.156 -1.275 1.00 0.18 H new ATOM 0 HB2 TYR A 39 1.579 -4.202 -1.977 1.00 0.29 H new ATOM 0 HB3 TYR A 39 2.688 -4.858 -0.789 1.00 0.29 H new ATOM 0 HD1 TYR A 39 1.931 -7.160 -3.491 1.00 1.31 H new ATOM 0 HD2 TYR A 39 4.447 -3.909 -2.362 1.00 1.55 H new ATOM 0 HE1 TYR A 39 3.506 -7.756 -5.279 1.00 2.05 H new ATOM 0 HE2 TYR A 39 6.018 -4.502 -4.152 1.00 2.30 H new ATOM 0 HH TYR A 39 6.490 -5.871 -5.818 1.00 3.28 H new ATOM 608 N GLU A 40 1.362 -5.840 1.056 1.00 0.16 N ATOM 609 CA GLU A 40 0.929 -5.541 2.408 1.00 0.18 C ATOM 610 C GLU A 40 2.001 -4.777 3.176 1.00 0.18 C ATOM 611 O GLU A 40 3.194 -5.075 3.081 1.00 0.21 O ATOM 612 CB GLU A 40 0.552 -6.819 3.156 1.00 0.22 C ATOM 613 CG GLU A 40 -0.843 -7.327 2.842 1.00 0.97 C ATOM 614 CD GLU A 40 -1.297 -8.403 3.810 1.00 0.85 C ATOM 615 OE1 GLU A 40 -0.619 -9.448 3.897 1.00 1.32 O ATOM 616 OE2 GLU A 40 -2.333 -8.201 4.477 1.00 0.71 O ATOM 0 H GLU A 40 2.363 -6.011 0.958 1.00 0.16 H new ATOM 0 HA GLU A 40 0.045 -4.907 2.336 1.00 0.18 H new ATOM 0 HB2 GLU A 40 1.275 -7.598 2.912 1.00 0.22 H new ATOM 0 HB3 GLU A 40 0.629 -6.637 4.228 1.00 0.22 H new ATOM 0 HG2 GLU A 40 -1.546 -6.494 2.873 1.00 0.97 H new ATOM 0 HG3 GLU A 40 -0.863 -7.723 1.827 1.00 0.97 H new ATOM 623 N GLY A 41 1.560 -3.782 3.931 1.00 0.19 N ATOM 624 CA GLY A 41 2.473 -2.978 4.712 1.00 0.21 C ATOM 625 C GLY A 41 1.774 -2.309 5.873 1.00 0.19 C ATOM 626 O GLY A 41 0.631 -2.641 6.187 1.00 0.24 O ATOM 0 H GLY A 41 0.579 -3.517 4.016 1.00 0.19 H new ATOM 0 HA2 GLY A 41 3.282 -3.605 5.087 1.00 0.21 H new ATOM 0 HA3 GLY A 41 2.927 -2.220 4.074 1.00 0.21 H new ATOM 630 N MET A 42 2.451 -1.365 6.516 1.00 0.17 N ATOM 631 CA MET A 42 1.864 -0.662 7.648 1.00 0.22 C ATOM 632 C MET A 42 2.167 0.828 7.593 1.00 0.27 C ATOM 633 O MET A 42 3.144 1.264 6.983 1.00 0.27 O ATOM 634 CB MET A 42 2.375 -1.235 8.972 1.00 0.31 C ATOM 635 CG MET A 42 2.671 -2.727 8.927 1.00 0.94 C ATOM 636 SD MET A 42 3.109 -3.400 10.542 1.00 1.52 S ATOM 637 CE MET A 42 3.274 -5.141 10.150 1.00 1.93 C ATOM 0 H MET A 42 3.398 -1.071 6.275 1.00 0.17 H new ATOM 0 HA MET A 42 0.785 -0.803 7.589 1.00 0.22 H new ATOM 0 HB2 MET A 42 3.282 -0.704 9.260 1.00 0.31 H new ATOM 0 HB3 MET A 42 1.634 -1.045 9.748 1.00 0.31 H new ATOM 0 HG2 MET A 42 1.798 -3.255 8.543 1.00 0.94 H new ATOM 0 HG3 MET A 42 3.487 -2.910 8.228 1.00 0.94 H new ATOM 0 HE1 MET A 42 3.543 -5.693 11.051 1.00 1.93 H new ATOM 0 HE2 MET A 42 2.327 -5.518 9.763 1.00 1.93 H new ATOM 0 HE3 MET A 42 4.052 -5.272 9.398 1.00 1.93 H new ATOM 647 N ILE A 43 1.299 1.596 8.233 1.00 0.39 N ATOM 648 CA ILE A 43 1.448 3.038 8.307 1.00 0.52 C ATOM 649 C ILE A 43 1.059 3.510 9.702 1.00 0.59 C ATOM 650 O ILE A 43 0.276 2.838 10.379 1.00 0.71 O ATOM 651 CB ILE A 43 0.585 3.759 7.245 1.00 0.62 C ATOM 652 CG1 ILE A 43 0.784 5.277 7.310 1.00 0.77 C ATOM 653 CG2 ILE A 43 -0.884 3.410 7.423 1.00 0.65 C ATOM 654 CD1 ILE A 43 2.166 5.734 6.869 1.00 1.48 C ATOM 0 H ILE A 43 0.474 1.237 8.714 1.00 0.39 H new ATOM 0 HA ILE A 43 2.490 3.285 8.104 1.00 0.52 H new ATOM 0 HB ILE A 43 0.908 3.416 6.262 1.00 0.62 H new ATOM 0 HG12 ILE A 43 0.035 5.760 6.683 1.00 0.77 H new ATOM 0 HG13 ILE A 43 0.609 5.614 8.332 1.00 0.77 H new ATOM 0 HG21 ILE A 43 -1.475 3.927 6.667 1.00 0.65 H new ATOM 0 HG22 ILE A 43 -1.018 2.334 7.315 1.00 0.65 H new ATOM 0 HG23 ILE A 43 -1.214 3.719 8.415 1.00 0.65 H new ATOM 0 HD11 ILE A 43 2.231 6.820 6.942 1.00 1.48 H new ATOM 0 HD12 ILE A 43 2.921 5.281 7.511 1.00 1.48 H new ATOM 0 HD13 ILE A 43 2.338 5.429 5.837 1.00 1.48 H new ATOM 666 N HIS A 44 1.616 4.647 10.126 1.00 0.64 N ATOM 667 CA HIS A 44 1.344 5.208 11.453 1.00 0.75 C ATOM 668 C HIS A 44 -0.064 4.870 11.938 1.00 0.90 C ATOM 669 O HIS A 44 -0.282 4.641 13.128 1.00 1.30 O ATOM 670 CB HIS A 44 1.539 6.725 11.434 1.00 1.03 C ATOM 671 CG HIS A 44 2.949 7.142 11.150 1.00 1.53 C ATOM 672 ND1 HIS A 44 3.869 7.411 12.143 1.00 1.87 N ATOM 673 CD2 HIS A 44 3.597 7.335 9.978 1.00 2.55 C ATOM 674 CE1 HIS A 44 5.020 7.753 11.593 1.00 2.62 C ATOM 675 NE2 HIS A 44 4.882 7.714 10.280 1.00 3.05 N ATOM 0 H HIS A 44 2.263 5.201 9.565 1.00 0.64 H new ATOM 0 HA HIS A 44 2.051 4.758 12.150 1.00 0.75 H new ATOM 0 HB2 HIS A 44 0.881 7.159 10.681 1.00 1.03 H new ATOM 0 HB3 HIS A 44 1.234 7.135 12.397 1.00 1.03 H new ATOM 0 HD2 HIS A 44 3.181 7.214 8.989 1.00 2.55 H new ATOM 0 HE1 HIS A 44 5.921 8.019 12.126 1.00 2.62 H new ATOM 0 HE2 HIS A 44 5.611 7.930 9.601 1.00 3.05 H new ATOM 684 N GLY A 45 -1.014 4.834 11.009 1.00 0.87 N ATOM 685 CA GLY A 45 -2.382 4.515 11.360 1.00 1.26 C ATOM 686 C GLY A 45 -2.616 3.024 11.551 1.00 0.94 C ATOM 687 O GLY A 45 -3.013 2.591 12.633 1.00 0.92 O ATOM 0 H GLY A 45 -0.859 5.021 10.018 1.00 0.87 H new ATOM 0 HA2 GLY A 45 -2.647 5.039 12.278 1.00 1.26 H new ATOM 0 HA3 GLY A 45 -3.047 4.884 10.579 1.00 1.26 H new ATOM 691 N GLU A 46 -2.374 2.233 10.502 1.00 0.74 N ATOM 692 CA GLU A 46 -2.595 0.787 10.572 1.00 0.53 C ATOM 693 C GLU A 46 -1.996 0.059 9.381 1.00 0.41 C ATOM 694 O GLU A 46 -1.505 0.667 8.433 1.00 0.43 O ATOM 695 CB GLU A 46 -4.093 0.481 10.664 1.00 0.68 C ATOM 696 CG GLU A 46 -4.872 0.825 9.402 1.00 1.48 C ATOM 697 CD GLU A 46 -4.871 2.310 9.098 1.00 2.07 C ATOM 698 OE1 GLU A 46 -5.675 3.042 9.713 1.00 2.44 O ATOM 699 OE2 GLU A 46 -4.067 2.742 8.244 1.00 2.76 O ATOM 0 H GLU A 46 -2.028 2.566 9.602 1.00 0.74 H new ATOM 0 HA GLU A 46 -2.092 0.428 11.470 1.00 0.53 H new ATOM 0 HB2 GLU A 46 -4.225 -0.579 10.883 1.00 0.68 H new ATOM 0 HB3 GLU A 46 -4.516 1.034 11.502 1.00 0.68 H new ATOM 0 HG2 GLU A 46 -4.443 0.286 8.557 1.00 1.48 H new ATOM 0 HG3 GLU A 46 -5.901 0.482 9.511 1.00 1.48 H new ATOM 706 N SER A 47 -2.052 -1.260 9.457 1.00 0.36 N ATOM 707 CA SER A 47 -1.532 -2.124 8.401 1.00 0.30 C ATOM 708 C SER A 47 -2.664 -2.736 7.578 1.00 0.27 C ATOM 709 O SER A 47 -3.754 -2.987 8.091 1.00 0.36 O ATOM 710 CB SER A 47 -0.682 -3.240 9.008 1.00 0.39 C ATOM 711 OG SER A 47 -1.461 -4.079 9.841 1.00 1.26 O ATOM 0 H SER A 47 -2.456 -1.764 10.246 1.00 0.36 H new ATOM 0 HA SER A 47 -0.918 -1.512 7.741 1.00 0.30 H new ATOM 0 HB2 SER A 47 -0.230 -3.831 8.212 1.00 0.39 H new ATOM 0 HB3 SER A 47 0.135 -2.806 9.585 1.00 0.39 H new ATOM 0 HG SER A 47 -0.894 -4.785 10.215 1.00 1.26 H new ATOM 717 N GLY A 48 -2.391 -2.973 6.297 1.00 0.25 N ATOM 718 CA GLY A 48 -3.383 -3.557 5.410 1.00 0.27 C ATOM 719 C GLY A 48 -2.780 -3.971 4.080 1.00 0.24 C ATOM 720 O GLY A 48 -1.562 -3.923 3.909 1.00 0.30 O ATOM 0 H GLY A 48 -1.494 -2.769 5.856 1.00 0.25 H new ATOM 0 HA2 GLY A 48 -3.833 -4.426 5.891 1.00 0.27 H new ATOM 0 HA3 GLY A 48 -4.184 -2.838 5.237 1.00 0.27 H new ATOM 724 N PHE A 49 -3.625 -4.378 3.134 1.00 0.23 N ATOM 725 CA PHE A 49 -3.139 -4.793 1.820 1.00 0.23 C ATOM 726 C PHE A 49 -3.424 -3.729 0.766 1.00 0.25 C ATOM 727 O PHE A 49 -4.313 -2.893 0.939 1.00 0.33 O ATOM 728 CB PHE A 49 -3.751 -6.136 1.404 1.00 0.38 C ATOM 729 CG PHE A 49 -5.241 -6.108 1.210 1.00 0.62 C ATOM 730 CD1 PHE A 49 -5.787 -5.758 -0.014 1.00 0.96 C ATOM 731 CD2 PHE A 49 -6.093 -6.446 2.248 1.00 0.95 C ATOM 732 CE1 PHE A 49 -7.156 -5.743 -0.199 1.00 1.38 C ATOM 733 CE2 PHE A 49 -7.462 -6.432 2.070 1.00 1.38 C ATOM 734 CZ PHE A 49 -7.994 -6.081 0.844 1.00 1.55 C ATOM 0 H PHE A 49 -4.637 -4.429 3.250 1.00 0.23 H new ATOM 0 HA PHE A 49 -2.059 -4.918 1.895 1.00 0.23 H new ATOM 0 HB2 PHE A 49 -3.282 -6.462 0.476 1.00 0.38 H new ATOM 0 HB3 PHE A 49 -3.510 -6.881 2.162 1.00 0.38 H new ATOM 0 HD1 PHE A 49 -5.135 -5.494 -0.833 1.00 0.96 H new ATOM 0 HD2 PHE A 49 -5.682 -6.724 3.207 1.00 0.95 H new ATOM 0 HE1 PHE A 49 -7.569 -5.467 -1.158 1.00 1.38 H new ATOM 0 HE2 PHE A 49 -8.116 -6.695 2.888 1.00 1.38 H new ATOM 0 HZ PHE A 49 -9.065 -6.071 0.702 1.00 1.55 H new ATOM 744 N PHE A 50 -2.661 -3.771 -0.325 1.00 0.30 N ATOM 745 CA PHE A 50 -2.813 -2.809 -1.408 1.00 0.44 C ATOM 746 C PHE A 50 -1.907 -3.173 -2.593 1.00 0.36 C ATOM 747 O PHE A 50 -0.689 -3.008 -2.523 1.00 0.35 O ATOM 748 CB PHE A 50 -2.474 -1.402 -0.899 1.00 0.63 C ATOM 749 CG PHE A 50 -3.370 -0.315 -1.430 1.00 1.77 C ATOM 750 CD1 PHE A 50 -4.742 -0.499 -1.476 1.00 2.48 C ATOM 751 CD2 PHE A 50 -2.844 0.881 -1.895 1.00 2.47 C ATOM 752 CE1 PHE A 50 -5.572 0.488 -1.971 1.00 3.75 C ATOM 753 CE2 PHE A 50 -3.670 1.872 -2.392 1.00 3.70 C ATOM 754 CZ PHE A 50 -5.016 1.710 -2.392 1.00 4.33 C ATOM 0 H PHE A 50 -1.930 -4.465 -0.480 1.00 0.30 H new ATOM 0 HA PHE A 50 -3.847 -2.831 -1.751 1.00 0.44 H new ATOM 0 HB2 PHE A 50 -2.527 -1.400 0.190 1.00 0.63 H new ATOM 0 HB3 PHE A 50 -1.443 -1.170 -1.168 1.00 0.63 H new ATOM 0 HD1 PHE A 50 -5.168 -1.426 -1.120 1.00 2.48 H new ATOM 0 HD2 PHE A 50 -1.776 1.040 -1.869 1.00 2.47 H new ATOM 0 HE1 PHE A 50 -6.637 0.323 -2.034 1.00 3.75 H new ATOM 0 HE2 PHE A 50 -3.240 2.782 -2.783 1.00 3.70 H new ATOM 0 HZ PHE A 50 -5.659 2.516 -2.714 1.00 4.33 H new ATOM 764 N PRO A 51 -2.484 -3.721 -3.681 1.00 0.36 N ATOM 765 CA PRO A 51 -1.724 -4.083 -4.887 1.00 0.36 C ATOM 766 C PRO A 51 -0.990 -2.898 -5.506 1.00 0.28 C ATOM 767 O PRO A 51 -1.287 -1.739 -5.210 1.00 0.30 O ATOM 768 CB PRO A 51 -2.796 -4.607 -5.853 1.00 0.48 C ATOM 769 CG PRO A 51 -4.096 -4.146 -5.288 1.00 0.47 C ATOM 770 CD PRO A 51 -3.899 -4.095 -3.803 1.00 0.42 C ATOM 0 HA PRO A 51 -0.943 -4.808 -4.658 1.00 0.36 H new ATOM 0 HB2 PRO A 51 -2.644 -4.216 -6.859 1.00 0.48 H new ATOM 0 HB3 PRO A 51 -2.762 -5.694 -5.925 1.00 0.48 H new ATOM 0 HG2 PRO A 51 -4.368 -3.166 -5.681 1.00 0.47 H new ATOM 0 HG3 PRO A 51 -4.902 -4.830 -5.553 1.00 0.47 H new ATOM 0 HD2 PRO A 51 -4.554 -3.362 -3.332 1.00 0.42 H new ATOM 0 HD3 PRO A 51 -4.106 -5.056 -3.333 1.00 0.42 H new ATOM 778 N ILE A 52 -0.028 -3.208 -6.374 1.00 0.29 N ATOM 779 CA ILE A 52 0.768 -2.188 -7.050 1.00 0.34 C ATOM 780 C ILE A 52 -0.091 -1.356 -7.998 1.00 0.34 C ATOM 781 O ILE A 52 0.292 -0.256 -8.397 1.00 0.41 O ATOM 782 CB ILE A 52 1.925 -2.818 -7.852 1.00 0.52 C ATOM 783 CG1 ILE A 52 2.641 -3.881 -7.014 1.00 0.63 C ATOM 784 CG2 ILE A 52 2.904 -1.741 -8.296 1.00 0.64 C ATOM 785 CD1 ILE A 52 3.674 -4.671 -7.789 1.00 0.83 C ATOM 0 H ILE A 52 0.219 -4.165 -6.626 1.00 0.29 H new ATOM 0 HA ILE A 52 1.178 -1.544 -6.273 1.00 0.34 H new ATOM 0 HB ILE A 52 1.513 -3.300 -8.738 1.00 0.52 H new ATOM 0 HG12 ILE A 52 3.127 -3.397 -6.167 1.00 0.63 H new ATOM 0 HG13 ILE A 52 1.901 -4.569 -6.606 1.00 0.63 H new ATOM 0 HG21 ILE A 52 3.716 -2.198 -8.861 1.00 0.64 H new ATOM 0 HG22 ILE A 52 2.387 -1.016 -8.925 1.00 0.64 H new ATOM 0 HG23 ILE A 52 3.311 -1.236 -7.420 1.00 0.64 H new ATOM 0 HD11 ILE A 52 4.140 -5.405 -7.131 1.00 0.83 H new ATOM 0 HD12 ILE A 52 3.191 -5.184 -8.621 1.00 0.83 H new ATOM 0 HD13 ILE A 52 4.436 -3.994 -8.174 1.00 0.83 H new ATOM 797 N ASN A 53 -1.252 -1.892 -8.356 1.00 0.36 N ATOM 798 CA ASN A 53 -2.168 -1.210 -9.265 1.00 0.51 C ATOM 799 C ASN A 53 -2.692 0.093 -8.664 1.00 0.55 C ATOM 800 O ASN A 53 -3.398 0.850 -9.331 1.00 0.77 O ATOM 801 CB ASN A 53 -3.341 -2.129 -9.613 1.00 0.58 C ATOM 802 CG ASN A 53 -4.307 -1.496 -10.595 1.00 1.39 C ATOM 803 OD1 ASN A 53 -5.289 -0.868 -10.200 1.00 2.30 O ATOM 804 ND2 ASN A 53 -4.029 -1.656 -11.884 1.00 2.01 N ATOM 0 H ASN A 53 -1.583 -2.800 -8.030 1.00 0.36 H new ATOM 0 HA ASN A 53 -1.614 -0.963 -10.171 1.00 0.51 H new ATOM 0 HB2 ASN A 53 -2.957 -3.058 -10.035 1.00 0.58 H new ATOM 0 HB3 ASN A 53 -3.876 -2.390 -8.700 1.00 0.58 H new ATOM 0 HD21 ASN A 53 -4.641 -1.250 -12.592 1.00 2.01 H new ATOM 0 HD22 ASN A 53 -3.203 -2.185 -12.166 1.00 2.01 H new ATOM 811 N TYR A 54 -2.342 0.361 -7.408 1.00 0.42 N ATOM 812 CA TYR A 54 -2.803 1.573 -6.742 1.00 0.55 C ATOM 813 C TYR A 54 -1.646 2.375 -6.144 1.00 0.43 C ATOM 814 O TYR A 54 -1.850 3.477 -5.635 1.00 0.36 O ATOM 815 CB TYR A 54 -3.818 1.219 -5.655 1.00 0.68 C ATOM 816 CG TYR A 54 -5.084 0.590 -6.193 1.00 1.50 C ATOM 817 CD1 TYR A 54 -5.153 -0.775 -6.441 1.00 2.26 C ATOM 818 CD2 TYR A 54 -6.210 1.362 -6.452 1.00 1.82 C ATOM 819 CE1 TYR A 54 -6.309 -1.353 -6.931 1.00 3.24 C ATOM 820 CE2 TYR A 54 -7.370 0.790 -6.942 1.00 2.77 C ATOM 821 CZ TYR A 54 -7.410 -0.567 -7.187 1.00 3.47 C ATOM 822 OH TYR A 54 -8.566 -1.140 -7.668 1.00 4.47 O ATOM 0 H TYR A 54 -1.747 -0.239 -6.837 1.00 0.42 H new ATOM 0 HA TYR A 54 -3.280 2.201 -7.494 1.00 0.55 H new ATOM 0 HB2 TYR A 54 -3.354 0.534 -4.946 1.00 0.68 H new ATOM 0 HB3 TYR A 54 -4.077 2.122 -5.103 1.00 0.68 H new ATOM 0 HD1 TYR A 54 -4.290 -1.395 -6.248 1.00 2.26 H new ATOM 0 HD2 TYR A 54 -6.179 2.426 -6.268 1.00 1.82 H new ATOM 0 HE1 TYR A 54 -6.348 -2.417 -7.112 1.00 3.24 H new ATOM 0 HE2 TYR A 54 -8.239 1.402 -7.132 1.00 2.77 H new ATOM 0 HH TYR A 54 -9.247 -0.447 -7.794 1.00 4.47 H new ATOM 832 N VAL A 55 -0.435 1.826 -6.205 1.00 0.41 N ATOM 833 CA VAL A 55 0.738 2.514 -5.670 1.00 0.32 C ATOM 834 C VAL A 55 1.930 2.406 -6.613 1.00 0.34 C ATOM 835 O VAL A 55 1.871 1.729 -7.639 1.00 0.41 O ATOM 836 CB VAL A 55 1.149 1.970 -4.287 1.00 0.33 C ATOM 837 CG1 VAL A 55 0.066 2.249 -3.257 1.00 0.38 C ATOM 838 CG2 VAL A 55 1.447 0.482 -4.362 1.00 0.43 C ATOM 0 H VAL A 55 -0.241 0.913 -6.616 1.00 0.41 H new ATOM 0 HA VAL A 55 0.450 3.560 -5.567 1.00 0.32 H new ATOM 0 HB VAL A 55 2.058 2.484 -3.975 1.00 0.33 H new ATOM 0 HG11 VAL A 55 0.376 1.857 -2.288 1.00 0.38 H new ATOM 0 HG12 VAL A 55 -0.094 3.324 -3.179 1.00 0.38 H new ATOM 0 HG13 VAL A 55 -0.861 1.766 -3.564 1.00 0.38 H new ATOM 0 HG21 VAL A 55 1.735 0.118 -3.376 1.00 0.43 H new ATOM 0 HG22 VAL A 55 0.558 -0.051 -4.700 1.00 0.43 H new ATOM 0 HG23 VAL A 55 2.262 0.309 -5.065 1.00 0.43 H new ATOM 848 N GLU A 56 3.009 3.083 -6.247 1.00 0.29 N ATOM 849 CA GLU A 56 4.232 3.080 -7.037 1.00 0.34 C ATOM 850 C GLU A 56 5.441 3.036 -6.111 1.00 0.29 C ATOM 851 O GLU A 56 5.771 4.027 -5.458 1.00 0.27 O ATOM 852 CB GLU A 56 4.290 4.325 -7.927 1.00 0.39 C ATOM 853 CG GLU A 56 5.204 4.180 -9.135 1.00 0.82 C ATOM 854 CD GLU A 56 6.664 4.036 -8.756 1.00 1.46 C ATOM 855 OE1 GLU A 56 7.308 5.068 -8.472 1.00 2.05 O ATOM 856 OE2 GLU A 56 7.164 2.892 -8.739 1.00 2.09 O ATOM 0 H GLU A 56 3.062 3.647 -5.399 1.00 0.29 H new ATOM 0 HA GLU A 56 4.242 2.197 -7.676 1.00 0.34 H new ATOM 0 HB2 GLU A 56 3.283 4.560 -8.272 1.00 0.39 H new ATOM 0 HB3 GLU A 56 4.627 5.171 -7.329 1.00 0.39 H new ATOM 0 HG2 GLU A 56 4.897 3.309 -9.714 1.00 0.82 H new ATOM 0 HG3 GLU A 56 5.086 5.050 -9.780 1.00 0.82 H new ATOM 863 N VAL A 57 6.093 1.878 -6.051 1.00 0.32 N ATOM 864 CA VAL A 57 7.256 1.702 -5.191 1.00 0.31 C ATOM 865 C VAL A 57 8.327 2.750 -5.483 1.00 0.35 C ATOM 866 O VAL A 57 8.788 2.884 -6.616 1.00 0.46 O ATOM 867 CB VAL A 57 7.869 0.296 -5.355 1.00 0.40 C ATOM 868 CG1 VAL A 57 9.078 0.126 -4.445 1.00 1.00 C ATOM 869 CG2 VAL A 57 6.830 -0.778 -5.072 1.00 1.18 C ATOM 0 H VAL A 57 5.835 1.050 -6.587 1.00 0.32 H new ATOM 0 HA VAL A 57 6.908 1.822 -4.165 1.00 0.31 H new ATOM 0 HB VAL A 57 8.201 0.187 -6.387 1.00 0.40 H new ATOM 0 HG11 VAL A 57 9.495 -0.873 -4.577 1.00 1.00 H new ATOM 0 HG12 VAL A 57 9.832 0.871 -4.699 1.00 1.00 H new ATOM 0 HG13 VAL A 57 8.773 0.258 -3.407 1.00 1.00 H new ATOM 0 HG21 VAL A 57 7.282 -1.762 -5.193 1.00 1.18 H new ATOM 0 HG22 VAL A 57 6.464 -0.670 -4.051 1.00 1.18 H new ATOM 0 HG23 VAL A 57 5.998 -0.672 -5.769 1.00 1.18 H new ATOM 879 N ILE A 58 8.716 3.490 -4.448 1.00 0.32 N ATOM 880 CA ILE A 58 9.732 4.527 -4.583 1.00 0.41 C ATOM 881 C ILE A 58 11.128 3.917 -4.654 1.00 0.47 C ATOM 882 O ILE A 58 11.893 4.198 -5.575 1.00 0.56 O ATOM 883 CB ILE A 58 9.679 5.521 -3.405 1.00 0.47 C ATOM 884 CG1 ILE A 58 8.251 6.039 -3.215 1.00 0.52 C ATOM 885 CG2 ILE A 58 10.643 6.676 -3.642 1.00 0.60 C ATOM 886 CD1 ILE A 58 8.062 6.851 -1.951 1.00 1.31 C ATOM 0 H ILE A 58 8.341 3.389 -3.505 1.00 0.32 H new ATOM 0 HA ILE A 58 9.521 5.061 -5.510 1.00 0.41 H new ATOM 0 HB ILE A 58 9.983 5.004 -2.495 1.00 0.47 H new ATOM 0 HG12 ILE A 58 7.979 6.652 -4.074 1.00 0.52 H new ATOM 0 HG13 ILE A 58 7.566 5.192 -3.198 1.00 0.52 H new ATOM 0 HG21 ILE A 58 10.594 7.369 -2.802 1.00 0.60 H new ATOM 0 HG22 ILE A 58 11.658 6.290 -3.735 1.00 0.60 H new ATOM 0 HG23 ILE A 58 10.368 7.197 -4.559 1.00 0.60 H new ATOM 0 HD11 ILE A 58 7.026 7.184 -1.884 1.00 1.31 H new ATOM 0 HD12 ILE A 58 8.302 6.236 -1.084 1.00 1.31 H new ATOM 0 HD13 ILE A 58 8.721 7.719 -1.974 1.00 1.31 H new ATOM 898 N VAL A 59 11.452 3.083 -3.672 1.00 0.52 N ATOM 899 CA VAL A 59 12.753 2.430 -3.621 1.00 0.65 C ATOM 900 C VAL A 59 12.648 0.965 -4.052 1.00 0.67 C ATOM 901 O VAL A 59 12.103 0.140 -3.320 1.00 0.68 O ATOM 902 CB VAL A 59 13.355 2.492 -2.205 1.00 0.79 C ATOM 903 CG1 VAL A 59 14.767 1.930 -2.198 1.00 1.36 C ATOM 904 CG2 VAL A 59 13.340 3.920 -1.680 1.00 1.54 C ATOM 0 H VAL A 59 10.830 2.844 -2.900 1.00 0.52 H new ATOM 0 HA VAL A 59 13.406 2.966 -4.310 1.00 0.65 H new ATOM 0 HB VAL A 59 12.742 1.879 -1.544 1.00 0.79 H new ATOM 0 HG11 VAL A 59 15.175 1.983 -1.188 1.00 1.36 H new ATOM 0 HG12 VAL A 59 14.747 0.891 -2.527 1.00 1.36 H new ATOM 0 HG13 VAL A 59 15.394 2.512 -2.873 1.00 1.36 H new ATOM 0 HG21 VAL A 59 13.769 3.944 -0.678 1.00 1.54 H new ATOM 0 HG22 VAL A 59 13.927 4.557 -2.342 1.00 1.54 H new ATOM 0 HG23 VAL A 59 12.313 4.283 -1.643 1.00 1.54 H new ATOM 914 N PRO A 60 13.164 0.621 -5.250 1.00 0.90 N ATOM 915 CA PRO A 60 13.116 -0.756 -5.761 1.00 1.06 C ATOM 916 C PRO A 60 13.754 -1.755 -4.800 1.00 1.09 C ATOM 917 O PRO A 60 14.991 -1.918 -4.853 1.00 1.61 O ATOM 918 CB PRO A 60 13.911 -0.687 -7.070 1.00 1.33 C ATOM 919 CG PRO A 60 13.856 0.744 -7.476 1.00 1.52 C ATOM 920 CD PRO A 60 13.830 1.534 -6.199 1.00 1.15 C ATOM 0 HA PRO A 60 12.091 -1.102 -5.892 1.00 1.06 H new ATOM 0 HB2 PRO A 60 14.940 -1.017 -6.926 1.00 1.33 H new ATOM 0 HB3 PRO A 60 13.473 -1.331 -7.833 1.00 1.33 H new ATOM 0 HG2 PRO A 60 14.721 1.011 -8.083 1.00 1.52 H new ATOM 0 HG3 PRO A 60 12.970 0.945 -8.078 1.00 1.52 H new ATOM 0 HD2 PRO A 60 14.835 1.796 -5.867 1.00 1.15 H new ATOM 0 HD3 PRO A 60 13.279 2.467 -6.314 1.00 1.15 H new