USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 335 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 69 GLN : amide:sc= -2.63! C(o=-2.6!,f=-7.8!) USER MOD Single : A 71 GLN : amide:sc= -0.978 K(o=-0.98,f=-0.00092) USER MOD Single : A 72 GLN : amide:sc=-0.00166 X(o=-0.0017,f=-0.0017) USER MOD Single : A 76 MET CE :methyl 162:sc= -0.109 (180deg=-0.577) USER MOD Single : A 79 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 84 SER OG : rot 150:sc= -0.106 USER MOD Single : A 89 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 91 THR OG1 : rot -175:sc= 0.984 USER MOD Single : A 96 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -10.414 12.512 -2.662 1.00 5.47 N ATOM 2 CA GLY A 63 -10.292 11.720 -1.414 1.00 4.70 C ATOM 3 C GLY A 63 -8.925 11.880 -0.783 1.00 3.99 C ATOM 4 O GLY A 63 -8.390 12.988 -0.726 1.00 4.42 O ATOM 0 HA2 GLY A 63 -11.059 12.035 -0.706 1.00 4.70 H new ATOM 0 HA3 GLY A 63 -10.472 10.667 -1.632 1.00 4.70 H new ATOM 8 N SER A 64 -8.363 10.781 -0.305 1.00 3.07 N ATOM 9 CA SER A 64 -7.021 10.790 0.252 1.00 2.52 C ATOM 10 C SER A 64 -5.992 10.496 -0.838 1.00 1.59 C ATOM 11 O SER A 64 -6.339 10.425 -2.018 1.00 2.18 O ATOM 12 CB SER A 64 -6.917 9.771 1.386 1.00 3.08 C ATOM 13 OG SER A 64 -7.843 10.066 2.419 1.00 3.62 O ATOM 0 H SER A 64 -8.818 9.868 -0.292 1.00 3.07 H new ATOM 0 HA SER A 64 -6.813 11.780 0.658 1.00 2.52 H new ATOM 0 HB2 SER A 64 -7.105 8.770 0.999 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.904 9.772 1.789 1.00 3.08 H new ATOM 0 HG SER A 64 -7.760 9.400 3.133 1.00 3.62 H new ATOM 19 N GLN A 65 -4.738 10.313 -0.459 1.00 0.84 N ATOM 20 CA GLN A 65 -3.692 10.090 -1.433 1.00 1.24 C ATOM 21 C GLN A 65 -3.474 8.603 -1.645 1.00 1.23 C ATOM 22 O GLN A 65 -3.482 8.115 -2.777 1.00 2.20 O ATOM 23 CB GLN A 65 -2.392 10.743 -0.969 1.00 2.00 C ATOM 24 CG GLN A 65 -2.483 12.254 -0.832 1.00 2.37 C ATOM 25 CD GLN A 65 -1.224 12.855 -0.235 1.00 3.23 C ATOM 26 OE1 GLN A 65 -1.111 13.001 0.983 1.00 3.81 O ATOM 27 NE2 GLN A 65 -0.272 13.203 -1.085 1.00 3.73 N ATOM 0 H GLN A 65 -4.424 10.315 0.512 1.00 0.84 H new ATOM 0 HA GLN A 65 -3.999 10.539 -2.378 1.00 1.24 H new ATOM 0 HB2 GLN A 65 -2.104 10.316 -0.008 1.00 2.00 H new ATOM 0 HB3 GLN A 65 -1.600 10.498 -1.677 1.00 2.00 H new ATOM 0 HG2 GLN A 65 -2.664 12.695 -1.812 1.00 2.37 H new ATOM 0 HG3 GLN A 65 -3.337 12.509 -0.205 1.00 2.37 H new ATOM 0 HE21 GLN A 65 -0.407 13.065 -2.087 1.00 3.73 H new ATOM 0 HE22 GLN A 65 0.597 13.610 -0.739 1.00 3.73 H new ATOM 36 N TRP A 66 -3.310 7.880 -0.549 1.00 0.32 N ATOM 37 CA TRP A 66 -2.944 6.477 -0.623 1.00 0.17 C ATOM 38 C TRP A 66 -4.094 5.557 -0.249 1.00 0.15 C ATOM 39 O TRP A 66 -4.002 4.349 -0.438 1.00 0.16 O ATOM 40 CB TRP A 66 -1.736 6.200 0.269 1.00 0.37 C ATOM 41 CG TRP A 66 -0.577 7.087 -0.056 1.00 0.29 C ATOM 42 CD1 TRP A 66 -0.002 7.233 -1.276 1.00 0.60 C ATOM 43 CD2 TRP A 66 0.138 7.951 0.835 1.00 0.73 C ATOM 44 NE1 TRP A 66 1.034 8.131 -1.210 1.00 0.61 N ATOM 45 CE2 TRP A 66 1.142 8.586 0.080 1.00 0.47 C ATOM 46 CE3 TRP A 66 0.029 8.250 2.195 1.00 1.45 C ATOM 47 CZ2 TRP A 66 2.030 9.502 0.641 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.912 9.157 2.752 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.900 9.773 1.976 1.00 1.41 C ATOM 0 H TRP A 66 -3.424 8.241 0.398 1.00 0.32 H new ATOM 0 HA TRP A 66 -2.687 6.266 -1.661 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -2.017 6.341 1.313 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.436 5.158 0.158 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.315 6.716 -2.171 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.626 8.414 -1.991 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -0.732 7.781 2.801 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.793 9.980 0.044 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 0.838 9.394 3.803 1.00 1.79 H new ATOM 0 HH2 TRP A 66 2.574 10.477 2.440 1.00 1.41 H new ATOM 60 N GLN A 67 -5.182 6.111 0.264 1.00 0.25 N ATOM 61 CA GLN A 67 -6.327 5.280 0.617 1.00 0.32 C ATOM 62 C GLN A 67 -6.981 4.651 -0.623 1.00 0.31 C ATOM 63 O GLN A 67 -7.314 3.464 -0.598 1.00 0.34 O ATOM 64 CB GLN A 67 -7.375 6.036 1.424 1.00 0.42 C ATOM 65 CG GLN A 67 -8.431 5.096 1.978 1.00 0.77 C ATOM 66 CD GLN A 67 -9.569 5.809 2.676 1.00 1.15 C ATOM 67 OE1 GLN A 67 -9.390 6.878 3.258 1.00 1.69 O ATOM 68 NE2 GLN A 67 -10.753 5.225 2.608 1.00 1.75 N ATOM 0 H GLN A 67 -5.298 7.108 0.443 1.00 0.25 H new ATOM 0 HA GLN A 67 -5.929 4.484 1.246 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -6.892 6.567 2.244 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -7.850 6.788 0.793 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -8.835 4.495 1.163 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.960 4.407 2.679 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -10.857 4.338 2.115 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -11.563 5.661 3.049 1.00 1.75 H new ATOM 77 N PRO A 68 -7.183 5.408 -1.731 1.00 0.33 N ATOM 78 CA PRO A 68 -7.686 4.824 -2.979 1.00 0.38 C ATOM 79 C PRO A 68 -6.731 3.757 -3.503 1.00 0.31 C ATOM 80 O PRO A 68 -7.116 2.868 -4.261 1.00 0.34 O ATOM 81 CB PRO A 68 -7.757 6.008 -3.947 1.00 0.48 C ATOM 82 CG PRO A 68 -7.791 7.213 -3.074 1.00 0.49 C ATOM 83 CD PRO A 68 -6.977 6.863 -1.864 1.00 0.37 C ATOM 0 HA PRO A 68 -8.650 4.331 -2.848 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.894 6.026 -4.613 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.645 5.951 -4.577 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.375 8.080 -3.588 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.814 7.467 -2.797 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -5.924 7.110 -2.001 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.318 7.401 -0.979 1.00 0.37 H new ATOM 91 N GLN A 69 -5.483 3.856 -3.069 1.00 0.26 N ATOM 92 CA GLN A 69 -4.472 2.870 -3.398 1.00 0.24 C ATOM 93 C GLN A 69 -4.631 1.645 -2.504 1.00 0.23 C ATOM 94 O GLN A 69 -4.525 0.515 -2.970 1.00 0.32 O ATOM 95 CB GLN A 69 -3.073 3.476 -3.259 1.00 0.22 C ATOM 96 CG GLN A 69 -2.756 4.541 -4.295 1.00 0.30 C ATOM 97 CD GLN A 69 -2.853 4.055 -5.736 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.652 3.181 -6.069 1.00 1.47 O ATOM 99 NE2 GLN A 69 -2.033 4.625 -6.605 1.00 1.45 N ATOM 0 H GLN A 69 -5.147 4.619 -2.482 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.601 2.558 -4.434 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.973 3.910 -2.264 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.334 2.679 -3.334 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -3.439 5.380 -4.159 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -1.749 4.918 -4.117 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -1.383 5.347 -6.295 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -2.052 4.342 -7.585 1.00 1.45 H new ATOM 108 N LEU A 70 -4.899 1.874 -1.218 1.00 0.20 N ATOM 109 CA LEU A 70 -5.234 0.777 -0.304 1.00 0.25 C ATOM 110 C LEU A 70 -6.347 -0.056 -0.899 1.00 0.25 C ATOM 111 O LEU A 70 -6.347 -1.276 -0.794 1.00 0.28 O ATOM 112 CB LEU A 70 -5.710 1.285 1.059 1.00 0.29 C ATOM 113 CG LEU A 70 -4.852 2.353 1.707 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.343 2.648 3.114 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.390 1.941 1.721 1.00 0.35 C ATOM 0 H LEU A 70 -4.892 2.799 -0.787 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.326 0.190 -0.164 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.720 1.678 0.945 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.773 0.436 1.739 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.937 3.264 1.115 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.716 3.417 3.565 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.374 2.999 3.073 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.292 1.740 3.715 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.796 2.724 2.191 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.279 1.014 2.284 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -3.045 1.788 0.698 1.00 0.35 H new ATOM 127 N GLN A 71 -7.291 0.626 -1.531 1.00 0.26 N ATOM 128 CA GLN A 71 -8.439 -0.017 -2.139 1.00 0.28 C ATOM 129 C GLN A 71 -8.012 -1.077 -3.156 1.00 0.23 C ATOM 130 O GLN A 71 -8.654 -2.116 -3.277 1.00 0.23 O ATOM 131 CB GLN A 71 -9.330 1.036 -2.793 1.00 0.35 C ATOM 132 CG GLN A 71 -10.574 0.471 -3.438 1.00 1.25 C ATOM 133 CD GLN A 71 -11.454 1.539 -4.059 1.00 1.82 C ATOM 134 OE1 GLN A 71 -12.132 1.296 -5.057 1.00 2.46 O ATOM 135 NE2 GLN A 71 -11.470 2.722 -3.463 1.00 2.48 N ATOM 0 H GLN A 71 -7.280 1.641 -1.635 1.00 0.26 H new ATOM 0 HA GLN A 71 -9.004 -0.527 -1.359 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -9.623 1.768 -2.040 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -8.752 1.569 -3.548 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -10.285 -0.246 -4.206 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -11.148 -0.076 -2.690 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -10.894 2.885 -2.637 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.059 3.470 -3.830 1.00 2.48 H new ATOM 144 N GLN A 72 -6.915 -0.824 -3.866 1.00 0.25 N ATOM 145 CA GLN A 72 -6.376 -1.772 -4.811 1.00 0.27 C ATOM 146 C GLN A 72 -5.908 -3.032 -4.092 1.00 0.29 C ATOM 147 O GLN A 72 -6.204 -4.153 -4.501 1.00 0.42 O ATOM 148 CB GLN A 72 -5.207 -1.117 -5.528 1.00 0.33 C ATOM 149 CG GLN A 72 -5.555 0.189 -6.229 1.00 1.05 C ATOM 150 CD GLN A 72 -6.512 -0.001 -7.387 1.00 1.27 C ATOM 151 OE1 GLN A 72 -6.091 -0.209 -8.525 1.00 2.02 O ATOM 152 NE2 GLN A 72 -7.803 0.077 -7.114 1.00 1.32 N ATOM 0 H GLN A 72 -6.383 0.044 -3.796 1.00 0.25 H new ATOM 0 HA GLN A 72 -7.145 -2.058 -5.528 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.413 -0.928 -4.806 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.809 -1.816 -6.264 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -5.997 0.876 -5.508 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.640 0.655 -6.593 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -8.112 0.251 -6.158 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -8.490 -0.037 -7.860 1.00 1.32 H new ATOM 161 N LEU A 73 -5.198 -2.822 -2.995 1.00 0.23 N ATOM 162 CA LEU A 73 -4.648 -3.904 -2.194 1.00 0.28 C ATOM 163 C LEU A 73 -5.758 -4.655 -1.467 1.00 0.28 C ATOM 164 O LEU A 73 -5.770 -5.884 -1.421 1.00 0.31 O ATOM 165 CB LEU A 73 -3.667 -3.315 -1.188 1.00 0.38 C ATOM 166 CG LEU A 73 -2.583 -2.436 -1.804 1.00 0.44 C ATOM 167 CD1 LEU A 73 -2.077 -1.436 -0.786 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.443 -3.295 -2.323 1.00 0.55 C ATOM 0 H LEU A 73 -4.986 -1.892 -2.634 1.00 0.23 H new ATOM 0 HA LEU A 73 -4.135 -4.612 -2.845 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -4.223 -2.727 -0.458 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -3.191 -4.130 -0.644 1.00 0.38 H new ATOM 0 HG LEU A 73 -3.010 -1.886 -2.643 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -1.304 -0.815 -1.239 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -2.902 -0.805 -0.455 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -1.661 -1.967 0.070 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.676 -2.656 -2.760 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.014 -3.866 -1.500 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -1.820 -3.980 -3.082 1.00 0.55 H new ATOM 180 N ARG A 74 -6.688 -3.899 -0.905 1.00 0.29 N ATOM 181 CA ARG A 74 -7.844 -4.460 -0.220 1.00 0.36 C ATOM 182 C ARG A 74 -8.710 -5.262 -1.189 1.00 0.35 C ATOM 183 O ARG A 74 -9.478 -6.131 -0.781 1.00 0.43 O ATOM 184 CB ARG A 74 -8.652 -3.331 0.418 1.00 0.42 C ATOM 185 CG ARG A 74 -7.891 -2.608 1.517 1.00 0.48 C ATOM 186 CD ARG A 74 -8.414 -1.197 1.736 1.00 0.55 C ATOM 187 NE ARG A 74 -8.795 -0.943 3.124 1.00 0.95 N ATOM 188 CZ ARG A 74 -9.531 0.096 3.515 1.00 1.09 C ATOM 189 NH1 ARG A 74 -10.011 0.959 2.626 1.00 1.36 N ATOM 190 NH2 ARG A 74 -9.794 0.270 4.801 1.00 1.50 N ATOM 0 H ARG A 74 -6.664 -2.879 -0.910 1.00 0.29 H new ATOM 0 HA ARG A 74 -7.501 -5.140 0.560 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.936 -2.614 -0.352 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -9.575 -3.739 0.830 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.971 -3.173 2.446 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.833 -2.567 1.259 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.649 -0.480 1.437 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -9.277 -1.030 1.091 1.00 0.55 H new ATOM 0 HE ARG A 74 -8.478 -1.601 3.836 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -9.817 0.829 1.633 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -10.574 1.751 2.936 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -9.433 -0.391 5.489 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -10.357 1.065 5.103 1.00 1.50 H new ATOM 204 N ASP A 75 -8.567 -4.961 -2.475 1.00 0.32 N ATOM 205 CA ASP A 75 -9.262 -5.690 -3.529 1.00 0.38 C ATOM 206 C ASP A 75 -8.523 -6.991 -3.851 1.00 0.36 C ATOM 207 O ASP A 75 -9.120 -7.966 -4.306 1.00 0.41 O ATOM 208 CB ASP A 75 -9.366 -4.815 -4.783 1.00 0.45 C ATOM 209 CG ASP A 75 -10.151 -5.465 -5.906 1.00 0.66 C ATOM 210 OD1 ASP A 75 -11.399 -5.446 -5.854 1.00 0.83 O ATOM 211 OD2 ASP A 75 -9.527 -5.963 -6.861 1.00 0.75 O ATOM 0 H ASP A 75 -7.969 -4.208 -2.815 1.00 0.32 H new ATOM 0 HA ASP A 75 -10.266 -5.939 -3.185 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.839 -3.869 -4.519 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -8.362 -4.581 -5.139 1.00 0.45 H new ATOM 216 N MET A 76 -7.218 -7.003 -3.587 1.00 0.33 N ATOM 217 CA MET A 76 -6.391 -8.179 -3.836 1.00 0.38 C ATOM 218 C MET A 76 -6.472 -9.153 -2.669 1.00 0.46 C ATOM 219 O MET A 76 -6.094 -10.318 -2.795 1.00 0.65 O ATOM 220 CB MET A 76 -4.933 -7.769 -4.053 1.00 0.46 C ATOM 221 CG MET A 76 -4.711 -6.908 -5.286 1.00 0.97 C ATOM 222 SD MET A 76 -3.013 -6.317 -5.423 1.00 0.79 S ATOM 223 CE MET A 76 -2.118 -7.869 -5.480 1.00 1.44 C ATOM 0 H MET A 76 -6.710 -6.208 -3.199 1.00 0.33 H new ATOM 0 HA MET A 76 -6.767 -8.669 -4.734 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.584 -7.225 -3.175 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.322 -8.668 -4.135 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.965 -7.483 -6.177 1.00 0.97 H new ATOM 0 HG3 MET A 76 -5.388 -6.054 -5.255 1.00 0.97 H new ATOM 0 HE1 MET A 76 -1.118 -7.698 -5.878 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.043 -8.283 -4.474 1.00 1.44 H new ATOM 0 HE3 MET A 76 -2.649 -8.572 -6.123 1.00 1.44 H new ATOM 233 N GLY A 77 -6.964 -8.669 -1.539 1.00 0.40 N ATOM 234 CA GLY A 77 -7.053 -9.496 -0.353 1.00 0.49 C ATOM 235 C GLY A 77 -5.933 -9.211 0.626 1.00 0.43 C ATOM 236 O GLY A 77 -5.554 -10.070 1.420 1.00 0.55 O ATOM 0 H GLY A 77 -7.305 -7.715 -1.421 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -8.013 -9.326 0.135 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -7.023 -10.547 -0.641 1.00 0.49 H new ATOM 240 N ILE A 78 -5.393 -8.002 0.564 1.00 0.32 N ATOM 241 CA ILE A 78 -4.311 -7.609 1.459 1.00 0.29 C ATOM 242 C ILE A 78 -4.885 -6.994 2.732 1.00 0.30 C ATOM 243 O ILE A 78 -5.567 -5.969 2.684 1.00 0.43 O ATOM 244 CB ILE A 78 -3.352 -6.592 0.793 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.954 -7.060 -0.613 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.113 -6.381 1.655 1.00 0.47 C ATOM 247 CD1 ILE A 78 -2.372 -8.458 -0.665 1.00 0.50 C ATOM 0 H ILE A 78 -5.684 -7.278 -0.093 1.00 0.32 H new ATOM 0 HA ILE A 78 -3.743 -8.508 1.698 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.876 -5.640 0.701 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.832 -7.021 -1.258 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -2.225 -6.361 -1.023 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.451 -5.663 1.171 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.410 -5.999 2.632 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.591 -7.330 1.780 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -2.118 -8.708 -1.695 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.474 -8.501 -0.049 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -3.105 -9.171 -0.288 1.00 0.50 H new ATOM 259 N GLN A 79 -4.620 -7.625 3.868 1.00 0.31 N ATOM 260 CA GLN A 79 -5.150 -7.146 5.137 1.00 0.43 C ATOM 261 C GLN A 79 -4.309 -6.000 5.687 1.00 0.34 C ATOM 262 O GLN A 79 -4.844 -5.021 6.204 1.00 0.42 O ATOM 263 CB GLN A 79 -5.214 -8.277 6.164 1.00 0.64 C ATOM 264 CG GLN A 79 -5.789 -7.831 7.497 1.00 1.08 C ATOM 265 CD GLN A 79 -5.839 -8.943 8.525 1.00 1.99 C ATOM 266 OE1 GLN A 79 -4.898 -9.144 9.295 1.00 2.78 O ATOM 267 NE2 GLN A 79 -6.938 -9.680 8.539 1.00 2.43 N ATOM 0 H GLN A 79 -4.045 -8.465 3.937 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.160 -6.780 4.951 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -5.821 -9.089 5.765 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -4.212 -8.676 6.321 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -5.189 -7.010 7.888 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -6.796 -7.444 7.340 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -7.694 -9.480 7.884 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -7.029 -10.448 9.204 1.00 2.43 H new ATOM 276 N ASP A 80 -2.995 -6.121 5.567 1.00 0.34 N ATOM 277 CA ASP A 80 -2.091 -5.111 6.102 1.00 0.33 C ATOM 278 C ASP A 80 -1.965 -3.927 5.147 1.00 0.34 C ATOM 279 O ASP A 80 -0.906 -3.671 4.573 1.00 0.37 O ATOM 280 CB ASP A 80 -0.718 -5.723 6.398 1.00 0.45 C ATOM 281 CG ASP A 80 -0.759 -6.696 7.559 1.00 0.60 C ATOM 282 OD1 ASP A 80 -1.148 -7.867 7.352 1.00 0.76 O ATOM 283 OD2 ASP A 80 -0.393 -6.298 8.685 1.00 0.77 O ATOM 0 H ASP A 80 -2.532 -6.904 5.106 1.00 0.34 H new ATOM 0 HA ASP A 80 -2.510 -4.740 7.037 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.353 -6.237 5.509 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.008 -4.926 6.620 1.00 0.45 H new ATOM 288 N ASP A 81 -3.068 -3.209 4.985 1.00 0.41 N ATOM 289 CA ASP A 81 -3.115 -2.021 4.139 1.00 0.52 C ATOM 290 C ASP A 81 -2.423 -0.857 4.828 1.00 0.48 C ATOM 291 O ASP A 81 -1.820 -0.009 4.177 1.00 0.53 O ATOM 292 CB ASP A 81 -4.565 -1.644 3.812 1.00 0.72 C ATOM 293 CG ASP A 81 -5.343 -1.168 5.026 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.801 -2.022 5.814 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.499 0.055 5.197 1.00 1.68 O ATOM 0 H ASP A 81 -3.956 -3.432 5.435 1.00 0.41 H new ATOM 0 HA ASP A 81 -2.595 -2.246 3.208 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -4.569 -0.860 3.055 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.070 -2.507 3.379 1.00 0.72 H new ATOM 300 N GLU A 82 -2.503 -0.832 6.150 1.00 0.44 N ATOM 301 CA GLU A 82 -1.848 0.199 6.942 1.00 0.52 C ATOM 302 C GLU A 82 -0.334 0.048 6.838 1.00 0.40 C ATOM 303 O GLU A 82 0.408 1.028 6.846 1.00 0.52 O ATOM 304 CB GLU A 82 -2.322 0.117 8.394 1.00 0.68 C ATOM 305 CG GLU A 82 -3.823 0.315 8.529 1.00 1.52 C ATOM 306 CD GLU A 82 -4.327 0.092 9.936 1.00 2.05 C ATOM 307 OE1 GLU A 82 -4.206 1.017 10.767 1.00 2.65 O ATOM 308 OE2 GLU A 82 -4.830 -1.013 10.225 1.00 2.55 O ATOM 0 H GLU A 82 -3.019 -1.519 6.700 1.00 0.44 H new ATOM 0 HA GLU A 82 -2.114 1.183 6.557 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -2.048 -0.854 8.808 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -1.805 0.873 8.985 1.00 0.68 H new ATOM 0 HG2 GLU A 82 -4.080 1.326 8.214 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -4.336 -0.369 7.853 1.00 1.52 H new ATOM 315 N LEU A 83 0.106 -1.199 6.737 1.00 0.29 N ATOM 316 CA LEU A 83 1.483 -1.513 6.390 1.00 0.27 C ATOM 317 C LEU A 83 1.814 -0.903 5.030 1.00 0.25 C ATOM 318 O LEU A 83 2.801 -0.183 4.879 1.00 0.32 O ATOM 319 CB LEU A 83 1.654 -3.052 6.387 1.00 0.27 C ATOM 320 CG LEU A 83 2.863 -3.662 5.640 1.00 0.38 C ATOM 321 CD1 LEU A 83 2.567 -3.753 4.152 1.00 0.41 C ATOM 322 CD2 LEU A 83 4.145 -2.875 5.903 1.00 0.48 C ATOM 0 H LEU A 83 -0.481 -2.019 6.893 1.00 0.29 H new ATOM 0 HA LEU A 83 2.174 -1.091 7.120 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.706 -3.381 7.425 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.749 -3.485 5.960 1.00 0.27 H new ATOM 0 HG LEU A 83 3.025 -4.669 6.024 1.00 0.38 H new ATOM 0 HD11 LEU A 83 3.425 -4.184 3.636 1.00 0.41 H new ATOM 0 HD12 LEU A 83 1.693 -4.385 3.993 1.00 0.41 H new ATOM 0 HD13 LEU A 83 2.370 -2.756 3.759 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.972 -3.334 5.361 1.00 0.48 H new ATOM 0 HD22 LEU A 83 4.016 -1.847 5.565 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.363 -2.881 6.971 1.00 0.48 H new ATOM 334 N SER A 84 0.967 -1.169 4.050 1.00 0.26 N ATOM 335 CA SER A 84 1.248 -0.762 2.689 1.00 0.36 C ATOM 336 C SER A 84 1.133 0.751 2.536 1.00 0.28 C ATOM 337 O SER A 84 1.792 1.330 1.686 1.00 0.24 O ATOM 338 CB SER A 84 0.328 -1.487 1.711 1.00 0.55 C ATOM 339 OG SER A 84 0.749 -1.285 0.374 1.00 0.84 O ATOM 0 H SER A 84 0.083 -1.663 4.173 1.00 0.26 H new ATOM 0 HA SER A 84 2.276 -1.040 2.455 1.00 0.36 H new ATOM 0 HB2 SER A 84 0.320 -2.553 1.936 1.00 0.55 H new ATOM 0 HB3 SER A 84 -0.694 -1.128 1.833 1.00 0.55 H new ATOM 0 HG SER A 84 0.507 -2.066 -0.167 1.00 0.84 H new ATOM 345 N LEU A 85 0.309 1.384 3.367 1.00 0.28 N ATOM 346 CA LEU A 85 0.224 2.848 3.425 1.00 0.27 C ATOM 347 C LEU A 85 1.629 3.435 3.579 1.00 0.23 C ATOM 348 O LEU A 85 1.960 4.479 3.017 1.00 0.24 O ATOM 349 CB LEU A 85 -0.659 3.250 4.616 1.00 0.31 C ATOM 350 CG LEU A 85 -1.333 4.632 4.553 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.307 5.746 4.517 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.253 4.726 3.350 1.00 0.33 C ATOM 0 H LEU A 85 -0.316 0.905 4.016 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.217 3.235 2.506 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.440 2.498 4.728 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.048 3.212 5.518 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.927 4.750 5.459 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.816 6.709 4.473 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.309 5.702 5.415 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.326 5.630 3.637 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.719 5.711 3.325 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.676 4.574 2.438 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.026 3.961 3.422 1.00 0.33 H new ATOM 364 N ARG A 86 2.459 2.715 4.313 1.00 0.20 N ATOM 365 CA ARG A 86 3.824 3.136 4.587 1.00 0.19 C ATOM 366 C ARG A 86 4.701 2.907 3.363 1.00 0.16 C ATOM 367 O ARG A 86 5.605 3.690 3.072 1.00 0.20 O ATOM 368 CB ARG A 86 4.372 2.370 5.790 1.00 0.24 C ATOM 369 CG ARG A 86 3.572 2.593 7.062 1.00 0.41 C ATOM 370 CD ARG A 86 4.019 1.662 8.173 1.00 0.53 C ATOM 371 NE ARG A 86 5.419 1.873 8.541 1.00 1.09 N ATOM 372 CZ ARG A 86 6.161 0.972 9.187 1.00 1.46 C ATOM 373 NH1 ARG A 86 5.650 -0.215 9.502 1.00 1.35 N ATOM 374 NH2 ARG A 86 7.412 1.258 9.520 1.00 2.37 N ATOM 0 H ARG A 86 2.207 1.822 4.736 1.00 0.20 H new ATOM 0 HA ARG A 86 3.829 4.201 4.819 1.00 0.19 H new ATOM 0 HB2 ARG A 86 4.383 1.305 5.559 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.406 2.670 5.962 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.684 3.628 7.386 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.513 2.436 6.859 1.00 0.41 H new ATOM 0 HD2 ARG A 86 3.388 1.815 9.049 1.00 0.53 H new ATOM 0 HD3 ARG A 86 3.880 0.628 7.856 1.00 0.53 H new ATOM 0 HE ARG A 86 5.853 2.761 8.289 1.00 1.09 H new ATOM 0 HH11 ARG A 86 4.687 -0.439 9.250 1.00 1.35 H new ATOM 0 HH12 ARG A 86 6.221 -0.901 9.996 1.00 1.35 H new ATOM 0 HH21 ARG A 86 7.808 2.168 9.282 1.00 2.37 H new ATOM 0 HH22 ARG A 86 7.979 0.569 10.014 1.00 2.37 H new ATOM 388 N ALA A 87 4.413 1.834 2.636 1.00 0.16 N ATOM 389 CA ALA A 87 5.124 1.529 1.404 1.00 0.19 C ATOM 390 C ALA A 87 4.697 2.501 0.312 1.00 0.16 C ATOM 391 O ALA A 87 5.494 2.903 -0.533 1.00 0.19 O ATOM 392 CB ALA A 87 4.861 0.093 0.987 1.00 0.25 C ATOM 0 H ALA A 87 3.689 1.159 2.881 1.00 0.16 H new ATOM 0 HA ALA A 87 6.196 1.640 1.569 1.00 0.19 H new ATOM 0 HB1 ALA A 87 5.399 -0.122 0.064 1.00 0.25 H new ATOM 0 HB2 ALA A 87 5.203 -0.582 1.772 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.792 -0.049 0.826 1.00 0.25 H new ATOM 398 N LEU A 88 3.426 2.870 0.352 1.00 0.14 N ATOM 399 CA LEU A 88 2.872 3.899 -0.517 1.00 0.14 C ATOM 400 C LEU A 88 3.595 5.214 -0.292 1.00 0.15 C ATOM 401 O LEU A 88 4.045 5.855 -1.234 1.00 0.18 O ATOM 402 CB LEU A 88 1.381 4.079 -0.227 1.00 0.17 C ATOM 403 CG LEU A 88 0.416 3.245 -1.075 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.363 3.777 -2.495 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.807 1.776 -1.088 1.00 0.18 C ATOM 0 H LEU A 88 2.745 2.462 0.992 1.00 0.14 H new ATOM 0 HA LEU A 88 3.003 3.591 -1.554 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.206 3.842 0.822 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.132 5.132 -0.361 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.572 3.328 -0.622 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.327 3.173 -3.084 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.021 4.812 -2.483 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.357 3.729 -2.939 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.099 1.216 -1.700 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.809 1.670 -1.504 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.794 1.387 -0.070 1.00 0.18 H new ATOM 417 N GLN A 89 3.686 5.605 0.972 1.00 0.17 N ATOM 418 CA GLN A 89 4.431 6.776 1.381 1.00 0.21 C ATOM 419 C GLN A 89 5.856 6.733 0.838 1.00 0.20 C ATOM 420 O GLN A 89 6.359 7.724 0.311 1.00 0.27 O ATOM 421 CB GLN A 89 4.436 6.825 2.906 1.00 0.28 C ATOM 422 CG GLN A 89 5.055 8.074 3.479 1.00 0.83 C ATOM 423 CD GLN A 89 6.474 7.859 3.973 1.00 1.19 C ATOM 424 OE1 GLN A 89 7.442 8.026 3.229 1.00 1.95 O ATOM 425 NE2 GLN A 89 6.606 7.491 5.236 1.00 1.51 N ATOM 0 H GLN A 89 3.239 5.111 1.744 1.00 0.17 H new ATOM 0 HA GLN A 89 3.960 7.673 0.979 1.00 0.21 H new ATOM 0 HB2 GLN A 89 3.410 6.743 3.265 1.00 0.28 H new ATOM 0 HB3 GLN A 89 4.976 5.958 3.285 1.00 0.28 H new ATOM 0 HG2 GLN A 89 5.055 8.855 2.718 1.00 0.83 H new ATOM 0 HG3 GLN A 89 4.439 8.433 4.304 1.00 0.83 H new ATOM 0 HE21 GLN A 89 5.779 7.363 5.819 1.00 1.51 H new ATOM 0 HE22 GLN A 89 7.535 7.335 5.627 1.00 1.51 H new ATOM 434 N ALA A 90 6.485 5.570 0.956 1.00 0.18 N ATOM 435 CA ALA A 90 7.864 5.383 0.528 1.00 0.22 C ATOM 436 C ALA A 90 8.019 5.516 -0.986 1.00 0.23 C ATOM 437 O ALA A 90 9.007 6.071 -1.466 1.00 0.36 O ATOM 438 CB ALA A 90 8.367 4.027 0.993 1.00 0.28 C ATOM 0 H ALA A 90 6.055 4.733 1.350 1.00 0.18 H new ATOM 0 HA ALA A 90 8.463 6.171 0.983 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.399 3.892 0.670 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.317 3.974 2.081 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.746 3.241 0.562 1.00 0.28 H new ATOM 444 N THR A 91 7.051 5.008 -1.737 1.00 0.20 N ATOM 445 CA THR A 91 7.121 5.050 -3.190 1.00 0.22 C ATOM 446 C THR A 91 6.581 6.371 -3.727 1.00 0.25 C ATOM 447 O THR A 91 6.856 6.758 -4.864 1.00 0.50 O ATOM 448 CB THR A 91 6.331 3.885 -3.812 1.00 0.27 C ATOM 449 OG1 THR A 91 4.965 3.926 -3.376 1.00 0.30 O ATOM 450 CG2 THR A 91 6.951 2.553 -3.424 1.00 0.32 C ATOM 0 H THR A 91 6.211 4.564 -1.365 1.00 0.20 H new ATOM 0 HA THR A 91 8.171 4.958 -3.468 1.00 0.22 H new ATOM 0 HB THR A 91 6.366 3.987 -4.897 1.00 0.27 H new ATOM 0 HG1 THR A 91 4.490 3.138 -3.714 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.379 1.741 -3.873 1.00 0.32 H new ATOM 0 HG22 THR A 91 7.980 2.513 -3.781 1.00 0.32 H new ATOM 0 HG23 THR A 91 6.939 2.448 -2.339 1.00 0.32 H new ATOM 458 N GLY A 92 5.808 7.057 -2.901 1.00 0.25 N ATOM 459 CA GLY A 92 5.212 8.309 -3.305 1.00 0.26 C ATOM 460 C GLY A 92 3.761 8.138 -3.697 1.00 0.29 C ATOM 461 O GLY A 92 3.052 9.118 -3.921 1.00 0.60 O ATOM 0 H GLY A 92 5.582 6.765 -1.950 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.286 9.027 -2.489 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.769 8.723 -4.145 1.00 0.26 H new ATOM 465 N GLY A 93 3.315 6.891 -3.758 1.00 0.19 N ATOM 466 CA GLY A 93 1.949 6.611 -4.141 1.00 0.20 C ATOM 467 C GLY A 93 1.854 5.583 -5.245 1.00 0.22 C ATOM 468 O GLY A 93 0.959 5.654 -6.087 1.00 0.37 O ATOM 0 H GLY A 93 3.878 6.067 -3.548 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.397 6.256 -3.271 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.470 7.534 -4.467 1.00 0.20 H new ATOM 472 N ASP A 94 2.767 4.617 -5.235 1.00 0.16 N ATOM 473 CA ASP A 94 2.785 3.571 -6.240 1.00 0.20 C ATOM 474 C ASP A 94 2.513 2.231 -5.582 1.00 0.19 C ATOM 475 O ASP A 94 3.186 1.841 -4.625 1.00 0.26 O ATOM 476 CB ASP A 94 4.133 3.532 -6.960 1.00 0.24 C ATOM 477 CG ASP A 94 4.098 2.672 -8.210 1.00 0.33 C ATOM 478 OD1 ASP A 94 3.939 1.438 -8.079 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.236 3.216 -9.325 1.00 0.56 O ATOM 0 H ASP A 94 3.506 4.541 -4.536 1.00 0.16 H new ATOM 0 HA ASP A 94 2.010 3.782 -6.976 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.428 4.546 -7.229 1.00 0.24 H new ATOM 0 HB3 ASP A 94 4.894 3.149 -6.280 1.00 0.24 H new ATOM 484 N ILE A 95 1.517 1.545 -6.103 1.00 0.19 N ATOM 485 CA ILE A 95 1.061 0.285 -5.544 1.00 0.21 C ATOM 486 C ILE A 95 2.028 -0.846 -5.838 1.00 0.21 C ATOM 487 O ILE A 95 2.487 -1.533 -4.932 1.00 0.22 O ATOM 488 CB ILE A 95 -0.330 -0.061 -6.104 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.360 0.887 -5.505 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.704 -1.515 -5.826 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.684 0.580 -4.067 1.00 0.29 C ATOM 0 H ILE A 95 0.998 1.845 -6.928 1.00 0.19 H new ATOM 0 HA ILE A 95 1.006 0.403 -4.462 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.310 0.060 -7.187 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.988 1.909 -5.577 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.275 0.839 -6.095 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.692 -1.721 -6.236 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.028 -2.175 -6.293 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.714 -1.689 -4.750 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.424 1.292 -3.701 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -2.085 -0.431 -3.992 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.778 0.656 -3.466 1.00 0.29 H new ATOM 503 N GLN A 96 2.358 -1.015 -7.103 1.00 0.21 N ATOM 504 CA GLN A 96 3.160 -2.156 -7.528 1.00 0.25 C ATOM 505 C GLN A 96 4.622 -1.990 -7.113 1.00 0.19 C ATOM 506 O GLN A 96 5.398 -2.947 -7.135 1.00 0.23 O ATOM 507 CB GLN A 96 3.030 -2.365 -9.036 1.00 0.36 C ATOM 508 CG GLN A 96 1.612 -2.705 -9.471 1.00 0.45 C ATOM 509 CD GLN A 96 1.517 -3.073 -10.938 1.00 1.22 C ATOM 510 OE1 GLN A 96 1.339 -2.209 -11.797 1.00 1.89 O ATOM 511 NE2 GLN A 96 1.604 -4.360 -11.232 1.00 2.05 N ATOM 0 H GLN A 96 2.087 -0.382 -7.856 1.00 0.21 H new ATOM 0 HA GLN A 96 2.781 -3.047 -7.027 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.355 -1.461 -9.551 1.00 0.36 H new ATOM 0 HB3 GLN A 96 3.701 -3.167 -9.345 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.242 -3.535 -8.869 1.00 0.45 H new ATOM 0 HG3 GLN A 96 0.962 -1.853 -9.273 1.00 0.45 H new ATOM 0 HE21 GLN A 96 1.752 -5.044 -10.490 1.00 2.05 H new ATOM 0 HE22 GLN A 96 1.523 -4.668 -12.201 1.00 2.05 H new ATOM 520 N ALA A 97 4.996 -0.775 -6.738 1.00 0.19 N ATOM 521 CA ALA A 97 6.311 -0.530 -6.163 1.00 0.16 C ATOM 522 C ALA A 97 6.273 -0.698 -4.647 1.00 0.14 C ATOM 523 O ALA A 97 7.297 -0.954 -4.013 1.00 0.15 O ATOM 524 CB ALA A 97 6.798 0.861 -6.533 1.00 0.19 C ATOM 0 H ALA A 97 4.409 0.055 -6.821 1.00 0.19 H new ATOM 0 HA ALA A 97 7.009 -1.261 -6.571 1.00 0.16 H new ATOM 0 HB1 ALA A 97 7.782 1.030 -6.096 1.00 0.19 H new ATOM 0 HB2 ALA A 97 6.863 0.947 -7.618 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.099 1.605 -6.151 1.00 0.19 H new ATOM 530 N ALA A 98 5.083 -0.564 -4.069 1.00 0.15 N ATOM 531 CA ALA A 98 4.910 -0.714 -2.630 1.00 0.16 C ATOM 532 C ALA A 98 5.194 -2.147 -2.201 1.00 0.18 C ATOM 533 O ALA A 98 5.832 -2.376 -1.177 1.00 0.24 O ATOM 534 CB ALA A 98 3.506 -0.300 -2.219 1.00 0.22 C ATOM 0 H ALA A 98 4.224 -0.352 -4.577 1.00 0.15 H new ATOM 0 HA ALA A 98 5.623 -0.061 -2.127 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.393 -0.418 -1.141 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.340 0.743 -2.489 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.777 -0.928 -2.731 1.00 0.22 H new ATOM 540 N LEU A 99 4.745 -3.108 -3.011 1.00 0.22 N ATOM 541 CA LEU A 99 4.989 -4.530 -2.759 1.00 0.28 C ATOM 542 C LEU A 99 6.484 -4.841 -2.670 1.00 0.27 C ATOM 543 O LEU A 99 6.884 -5.904 -2.195 1.00 0.36 O ATOM 544 CB LEU A 99 4.354 -5.366 -3.873 1.00 0.35 C ATOM 545 CG LEU A 99 2.844 -5.611 -3.757 1.00 0.74 C ATOM 546 CD1 LEU A 99 2.537 -6.487 -2.556 1.00 1.61 C ATOM 547 CD2 LEU A 99 2.067 -4.307 -3.669 1.00 1.21 C ATOM 0 H LEU A 99 4.205 -2.924 -3.856 1.00 0.22 H new ATOM 0 HA LEU A 99 4.538 -4.782 -1.800 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.549 -4.873 -4.825 1.00 0.35 H new ATOM 0 HB3 LEU A 99 4.857 -6.333 -3.905 1.00 0.35 H new ATOM 0 HG LEU A 99 2.526 -6.127 -4.663 1.00 0.74 H new ATOM 0 HD11 LEU A 99 1.461 -6.650 -2.490 1.00 1.61 H new ATOM 0 HD12 LEU A 99 3.043 -7.446 -2.666 1.00 1.61 H new ATOM 0 HD13 LEU A 99 2.886 -5.995 -1.648 1.00 1.61 H new ATOM 0 HD21 LEU A 99 1.002 -4.523 -3.588 1.00 1.21 H new ATOM 0 HD22 LEU A 99 2.392 -3.748 -2.791 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.250 -3.713 -4.565 1.00 1.21 H new ATOM 559 N GLU A 100 7.298 -3.892 -3.095 1.00 0.24 N ATOM 560 CA GLU A 100 8.739 -4.058 -3.119 1.00 0.28 C ATOM 561 C GLU A 100 9.328 -3.508 -1.832 1.00 0.32 C ATOM 562 O GLU A 100 10.312 -4.025 -1.309 1.00 0.40 O ATOM 563 CB GLU A 100 9.329 -3.347 -4.338 1.00 0.29 C ATOM 564 CG GLU A 100 8.962 -4.004 -5.658 1.00 0.35 C ATOM 565 CD GLU A 100 9.525 -5.402 -5.783 1.00 1.21 C ATOM 566 OE1 GLU A 100 10.764 -5.538 -5.836 1.00 1.22 O ATOM 567 OE2 GLU A 100 8.737 -6.369 -5.840 1.00 2.20 O ATOM 0 H GLU A 100 6.978 -2.984 -3.433 1.00 0.24 H new ATOM 0 HA GLU A 100 8.986 -5.117 -3.195 1.00 0.28 H new ATOM 0 HB2 GLU A 100 8.985 -2.313 -4.348 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.415 -3.321 -4.244 1.00 0.29 H new ATOM 0 HG2 GLU A 100 7.877 -4.043 -5.752 1.00 0.35 H new ATOM 0 HG3 GLU A 100 9.332 -3.392 -6.481 1.00 0.35 H new ATOM 574 N LEU A 101 8.696 -2.464 -1.318 1.00 0.31 N ATOM 575 CA LEU A 101 9.077 -1.902 -0.038 1.00 0.35 C ATOM 576 C LEU A 101 8.606 -2.812 1.083 1.00 0.39 C ATOM 577 O LEU A 101 9.293 -2.991 2.088 1.00 0.50 O ATOM 578 CB LEU A 101 8.476 -0.507 0.143 1.00 0.37 C ATOM 579 CG LEU A 101 9.489 0.632 0.224 1.00 0.74 C ATOM 580 CD1 LEU A 101 10.575 0.317 1.237 1.00 1.41 C ATOM 581 CD2 LEU A 101 10.097 0.905 -1.135 1.00 1.16 C ATOM 0 H LEU A 101 7.915 -1.990 -1.772 1.00 0.31 H new ATOM 0 HA LEU A 101 10.163 -1.818 -0.008 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.798 -0.310 -0.688 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.875 -0.503 1.053 1.00 0.37 H new ATOM 0 HG LEU A 101 8.963 1.528 0.553 1.00 0.74 H new ATOM 0 HD11 LEU A 101 11.285 1.143 1.277 1.00 1.41 H new ATOM 0 HD12 LEU A 101 10.126 0.176 2.220 1.00 1.41 H new ATOM 0 HD13 LEU A 101 11.095 -0.595 0.942 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.816 1.720 -1.055 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.603 0.009 -1.494 1.00 1.16 H new ATOM 0 HD23 LEU A 101 9.310 1.183 -1.836 1.00 1.16 H new ATOM 593 N ILE A 102 7.429 -3.395 0.893 1.00 0.35 N ATOM 594 CA ILE A 102 6.859 -4.301 1.875 1.00 0.41 C ATOM 595 C ILE A 102 7.732 -5.536 2.027 1.00 0.49 C ATOM 596 O ILE A 102 8.045 -5.957 3.139 1.00 0.54 O ATOM 597 CB ILE A 102 5.432 -4.727 1.488 1.00 0.40 C ATOM 598 CG1 ILE A 102 4.550 -3.492 1.347 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.853 -5.683 2.529 1.00 0.49 C ATOM 600 CD1 ILE A 102 3.270 -3.751 0.591 1.00 0.36 C ATOM 0 H ILE A 102 6.851 -3.254 0.064 1.00 0.35 H new ATOM 0 HA ILE A 102 6.814 -3.767 2.824 1.00 0.41 H new ATOM 0 HB ILE A 102 5.466 -5.251 0.533 1.00 0.40 H new ATOM 0 HG12 ILE A 102 4.306 -3.114 2.340 1.00 0.34 H new ATOM 0 HG13 ILE A 102 5.112 -2.710 0.837 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.844 -5.972 2.236 1.00 0.49 H new ATOM 0 HG22 ILE A 102 5.480 -6.572 2.595 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.822 -5.188 3.500 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.691 -2.829 0.529 1.00 0.36 H new ATOM 0 HD12 ILE A 102 3.506 -4.100 -0.414 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.687 -4.511 1.112 1.00 0.36 H new ATOM 612 N PHE A 103 8.128 -6.101 0.894 1.00 0.54 N ATOM 613 CA PHE A 103 9.007 -7.269 0.881 1.00 0.67 C ATOM 614 C PHE A 103 10.381 -6.945 1.474 1.00 0.69 C ATOM 615 O PHE A 103 11.067 -7.828 1.996 1.00 0.80 O ATOM 616 CB PHE A 103 9.159 -7.806 -0.547 1.00 0.82 C ATOM 617 CG PHE A 103 10.072 -8.998 -0.646 1.00 1.35 C ATOM 618 CD1 PHE A 103 9.704 -10.218 -0.104 1.00 1.43 C ATOM 619 CD2 PHE A 103 11.294 -8.899 -1.290 1.00 2.00 C ATOM 620 CE1 PHE A 103 10.535 -11.316 -0.202 1.00 1.97 C ATOM 621 CE2 PHE A 103 12.132 -9.995 -1.390 1.00 2.61 C ATOM 622 CZ PHE A 103 11.765 -11.196 -0.817 1.00 2.55 C ATOM 0 H PHE A 103 7.855 -5.770 -0.032 1.00 0.54 H new ATOM 0 HA PHE A 103 8.547 -8.037 1.503 1.00 0.67 H new ATOM 0 HB2 PHE A 103 8.176 -8.078 -0.931 1.00 0.82 H new ATOM 0 HB3 PHE A 103 9.542 -7.011 -1.187 1.00 0.82 H new ATOM 0 HD1 PHE A 103 8.754 -10.312 0.402 1.00 1.43 H new ATOM 0 HD2 PHE A 103 11.596 -7.955 -1.719 1.00 2.00 H new ATOM 0 HE1 PHE A 103 10.223 -12.268 0.202 1.00 1.97 H new ATOM 0 HE2 PHE A 103 13.072 -9.911 -1.915 1.00 2.61 H new ATOM 0 HZ PHE A 103 12.438 -12.040 -0.850 1.00 2.55 H new ATOM 632 N ALA A 104 10.774 -5.680 1.411 1.00 0.78 N ATOM 633 CA ALA A 104 12.062 -5.262 1.943 1.00 0.92 C ATOM 634 C ALA A 104 11.935 -4.988 3.431 1.00 1.48 C ATOM 635 O ALA A 104 12.916 -4.989 4.173 1.00 1.80 O ATOM 636 CB ALA A 104 12.574 -4.030 1.206 1.00 1.54 C ATOM 0 H ALA A 104 10.221 -4.929 0.998 1.00 0.78 H new ATOM 0 HA ALA A 104 12.785 -6.064 1.794 1.00 0.92 H new ATOM 0 HB1 ALA A 104 13.538 -3.734 1.619 1.00 1.54 H new ATOM 0 HB2 ALA A 104 12.688 -4.261 0.147 1.00 1.54 H new ATOM 0 HB3 ALA A 104 11.862 -3.213 1.324 1.00 1.54 H new ATOM 642 N GLY A 105 10.695 -4.772 3.847 1.00 1.85 N ATOM 643 CA GLY A 105 10.383 -4.564 5.239 1.00 2.70 C ATOM 644 C GLY A 105 10.745 -3.176 5.715 1.00 2.11 C ATOM 645 O GLY A 105 11.190 -2.998 6.849 1.00 2.71 O ATOM 0 H GLY A 105 9.886 -4.738 3.226 1.00 1.85 H new ATOM 0 HA2 GLY A 105 9.318 -4.732 5.398 1.00 2.70 H new ATOM 0 HA3 GLY A 105 10.915 -5.301 5.841 1.00 2.70 H new ATOM 649 N GLY A 106 10.547 -2.186 4.859 1.00 1.17 N ATOM 650 CA GLY A 106 10.922 -0.836 5.215 1.00 1.09 C ATOM 651 C GLY A 106 10.028 0.218 4.596 1.00 1.46 C ATOM 652 O GLY A 106 8.923 -0.084 4.138 1.00 2.04 O ATOM 0 H GLY A 106 10.137 -2.292 3.931 1.00 1.17 H new ATOM 0 HA2 GLY A 106 10.895 -0.733 6.300 1.00 1.09 H new ATOM 0 HA3 GLY A 106 11.951 -0.658 4.903 1.00 1.09 H new ATOM 656 N ALA A 107 10.542 1.448 4.562 1.00 1.87 N ATOM 657 CA ALA A 107 9.804 2.626 4.103 1.00 2.61 C ATOM 658 C ALA A 107 10.632 3.885 4.375 1.00 3.35 C ATOM 659 O ALA A 107 10.529 4.479 5.449 1.00 3.92 O ATOM 660 CB ALA A 107 8.447 2.739 4.795 1.00 3.42 C ATOM 0 H ALA A 107 11.496 1.657 4.857 1.00 1.87 H new ATOM 0 HA ALA A 107 9.627 2.522 3.033 1.00 2.61 H new ATOM 0 HB1 ALA A 107 7.926 3.624 4.431 1.00 3.42 H new ATOM 0 HB2 ALA A 107 7.852 1.852 4.577 1.00 3.42 H new ATOM 0 HB3 ALA A 107 8.594 2.821 5.872 1.00 3.42 H new ATOM 666 N PRO A 108 11.495 4.282 3.428 1.00 3.64 N ATOM 667 CA PRO A 108 12.358 5.459 3.577 1.00 4.62 C ATOM 668 C PRO A 108 11.565 6.765 3.551 1.00 5.27 C ATOM 669 O PRO A 108 11.222 7.275 4.641 1.00 5.78 O ATOM 670 CB PRO A 108 13.306 5.381 2.368 1.00 4.83 C ATOM 671 CG PRO A 108 13.117 4.014 1.801 1.00 4.05 C ATOM 672 CD PRO A 108 11.712 3.621 2.138 1.00 3.34 C ATOM 673 OXT PRO A 108 11.292 7.279 2.447 1.00 5.53 O ATOM 0 HA PRO A 108 12.878 5.457 4.535 1.00 4.62 H new ATOM 0 HB2 PRO A 108 13.067 6.148 1.631 1.00 4.83 H new ATOM 0 HB3 PRO A 108 14.341 5.541 2.670 1.00 4.83 H new ATOM 0 HG2 PRO A 108 13.275 4.013 0.722 1.00 4.05 H new ATOM 0 HG3 PRO A 108 13.832 3.311 2.228 1.00 4.05 H new ATOM 0 HD2 PRO A 108 11.004 3.963 1.383 1.00 3.34 H new ATOM 0 HD3 PRO A 108 11.601 2.539 2.213 1.00 3.34 H new TER 681 PRO A 108