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= -3.07! K(o=-3.1!,f=-0.043) USER MOD Single : A 69 GLN : amide:sc= -0.714 X(o=-0.71,f=-1.1) USER MOD Single : A 71 GLN : amide:sc= -0.159 K(o=-0.16,f=-2) USER MOD Single : A 72 GLN : amide:sc= -0.602 X(o=-0.6,f=-0.29) USER MOD Single : A 76 MET CE :methyl -161:sc= -0.185 (180deg=-0.775) USER MOD Single : A 79 GLN : amide:sc= -0.815 K(o=-0.82,f=0) USER MOD Single : A 84 SER OG : rot 172:sc= -1.32! USER MOD Single : A 89 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 91 THR OG1 : rot -79:sc= 1.25 USER MOD Single : A 96 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 63 -10.523 10.873 4.019 1.00 5.47 N ATOM 2 CA GLY A 63 -9.795 10.875 2.728 1.00 4.70 C ATOM 3 C GLY A 63 -8.304 10.698 2.922 1.00 3.99 C ATOM 4 O GLY A 63 -7.776 10.978 4.000 1.00 4.42 O ATOM 0 HA2 GLY A 63 -10.177 10.074 2.095 1.00 4.70 H new ATOM 0 HA3 GLY A 63 -9.985 11.813 2.205 1.00 4.70 H new ATOM 8 N SER A 64 -7.627 10.229 1.886 1.00 3.07 N ATOM 9 CA SER A 64 -6.197 9.976 1.952 1.00 2.52 C ATOM 10 C SER A 64 -5.630 9.858 0.546 1.00 1.59 C ATOM 11 O SER A 64 -6.342 9.495 -0.392 1.00 2.18 O ATOM 12 CB SER A 64 -5.932 8.696 2.748 1.00 3.08 C ATOM 13 OG SER A 64 -4.550 8.393 2.813 1.00 3.62 O ATOM 0 H SER A 64 -8.049 10.014 0.983 1.00 3.07 H new ATOM 0 HA SER A 64 -5.705 10.807 2.457 1.00 2.52 H new ATOM 0 HB2 SER A 64 -6.327 8.808 3.758 1.00 3.08 H new ATOM 0 HB3 SER A 64 -6.465 7.864 2.287 1.00 3.08 H new ATOM 0 HG SER A 64 -4.419 7.571 3.330 1.00 3.62 H new ATOM 19 N GLN A 65 -4.338 10.130 0.413 1.00 0.84 N ATOM 20 CA GLN A 65 -3.692 10.197 -0.888 1.00 1.24 C ATOM 21 C GLN A 65 -3.367 8.800 -1.362 1.00 1.23 C ATOM 22 O GLN A 65 -3.066 8.576 -2.533 1.00 2.20 O ATOM 23 CB GLN A 65 -2.400 11.012 -0.792 1.00 2.00 C ATOM 24 CG GLN A 65 -2.598 12.431 -0.290 1.00 2.37 C ATOM 25 CD GLN A 65 -1.285 13.094 0.074 1.00 3.23 C ATOM 26 OE1 GLN A 65 -0.832 13.010 1.217 1.00 3.81 O ATOM 27 NE2 GLN A 65 -0.663 13.746 -0.892 1.00 3.73 N ATOM 0 H GLN A 65 -3.713 10.309 1.199 1.00 0.84 H new ATOM 0 HA GLN A 65 -4.368 10.679 -1.595 1.00 1.24 H new ATOM 0 HB2 GLN A 65 -1.706 10.496 -0.128 1.00 2.00 H new ATOM 0 HB3 GLN A 65 -1.932 11.048 -1.776 1.00 2.00 H new ATOM 0 HG2 GLN A 65 -3.101 13.020 -1.057 1.00 2.37 H new ATOM 0 HG3 GLN A 65 -3.252 12.419 0.582 1.00 2.37 H new ATOM 0 HE21 GLN A 65 -1.074 13.790 -1.824 1.00 3.73 H new ATOM 0 HE22 GLN A 65 0.229 14.205 -0.706 1.00 3.73 H new ATOM 36 N TRP A 66 -3.429 7.867 -0.428 1.00 0.32 N ATOM 37 CA TRP A 66 -3.066 6.495 -0.700 1.00 0.17 C ATOM 38 C TRP A 66 -4.178 5.547 -0.305 1.00 0.15 C ATOM 39 O TRP A 66 -4.012 4.336 -0.368 1.00 0.16 O ATOM 40 CB TRP A 66 -1.789 6.140 0.054 1.00 0.37 C ATOM 41 CG TRP A 66 -0.665 7.070 -0.264 1.00 0.29 C ATOM 42 CD1 TRP A 66 -0.057 7.201 -1.467 1.00 0.60 C ATOM 43 CD2 TRP A 66 -0.026 8.002 0.618 1.00 0.73 C ATOM 44 NE1 TRP A 66 0.925 8.157 -1.402 1.00 0.61 N ATOM 45 CE2 TRP A 66 0.969 8.662 -0.127 1.00 0.47 C ATOM 46 CE3 TRP A 66 -0.192 8.339 1.964 1.00 1.45 C ATOM 47 CZ2 TRP A 66 1.788 9.643 0.426 1.00 0.75 C ATOM 48 CZ3 TRP A 66 0.624 9.313 2.512 1.00 1.79 C ATOM 49 CH2 TRP A 66 1.603 9.953 1.744 1.00 1.41 C ATOM 0 H TRP A 66 -3.730 8.041 0.531 1.00 0.32 H new ATOM 0 HA TRP A 66 -2.897 6.392 -1.772 1.00 0.17 H new ATOM 0 HB2 TRP A 66 -1.985 6.163 1.126 1.00 0.37 H new ATOM 0 HB3 TRP A 66 -1.495 5.120 -0.194 1.00 0.37 H new ATOM 0 HD1 TRP A 66 -0.309 6.634 -2.351 1.00 0.60 H new ATOM 0 HE1 TRP A 66 1.524 8.445 -2.175 1.00 0.61 H new ATOM 0 HE3 TRP A 66 -0.943 7.848 2.565 1.00 1.45 H new ATOM 0 HZ2 TRP A 66 2.542 10.141 -0.165 1.00 0.75 H new ATOM 0 HZ3 TRP A 66 0.503 9.584 3.550 1.00 1.79 H new ATOM 0 HH2 TRP A 66 2.225 10.707 2.202 1.00 1.41 H new ATOM 60 N GLN A 67 -5.320 6.093 0.086 1.00 0.25 N ATOM 61 CA GLN A 67 -6.423 5.256 0.536 1.00 0.32 C ATOM 62 C GLN A 67 -7.030 4.452 -0.623 1.00 0.31 C ATOM 63 O GLN A 67 -7.323 3.272 -0.450 1.00 0.34 O ATOM 64 CB GLN A 67 -7.492 6.070 1.259 1.00 0.42 C ATOM 65 CG GLN A 67 -8.433 5.200 2.073 1.00 0.77 C ATOM 66 CD GLN A 67 -9.276 5.988 3.057 1.00 1.15 C ATOM 67 OE1 GLN A 67 -10.408 5.616 3.358 1.00 1.69 O ATOM 68 NE2 GLN A 67 -8.722 7.071 3.581 1.00 1.75 N ATOM 0 H GLN A 67 -5.506 7.096 0.101 1.00 0.25 H new ATOM 0 HA GLN A 67 -6.012 4.545 1.253 1.00 0.32 H new ATOM 0 HB2 GLN A 67 -7.010 6.793 1.917 1.00 0.42 H new ATOM 0 HB3 GLN A 67 -8.068 6.638 0.528 1.00 0.42 H new ATOM 0 HG2 GLN A 67 -9.091 4.656 1.396 1.00 0.77 H new ATOM 0 HG3 GLN A 67 -7.850 4.457 2.617 1.00 0.77 H new ATOM 0 HE21 GLN A 67 -7.779 7.346 3.305 1.00 1.75 H new ATOM 0 HE22 GLN A 67 -9.238 7.630 4.261 1.00 1.75 H new ATOM 77 N PRO A 68 -7.235 5.054 -1.819 1.00 0.33 N ATOM 78 CA PRO A 68 -7.632 4.285 -3.008 1.00 0.38 C ATOM 79 C PRO A 68 -6.594 3.220 -3.349 1.00 0.31 C ATOM 80 O PRO A 68 -6.911 2.170 -3.898 1.00 0.34 O ATOM 81 CB PRO A 68 -7.713 5.339 -4.119 1.00 0.48 C ATOM 82 CG PRO A 68 -7.901 6.632 -3.406 1.00 0.49 C ATOM 83 CD PRO A 68 -7.153 6.499 -2.112 1.00 0.37 C ATOM 0 HA PRO A 68 -8.570 3.750 -2.862 1.00 0.38 H new ATOM 0 HB2 PRO A 68 -6.805 5.348 -4.722 1.00 0.48 H new ATOM 0 HB3 PRO A 68 -8.543 5.137 -4.796 1.00 0.48 H new ATOM 0 HG2 PRO A 68 -7.516 7.463 -3.996 1.00 0.49 H new ATOM 0 HG3 PRO A 68 -8.958 6.830 -3.228 1.00 0.49 H new ATOM 0 HD2 PRO A 68 -6.120 6.832 -2.209 1.00 0.37 H new ATOM 0 HD3 PRO A 68 -7.607 7.096 -1.321 1.00 0.37 H new ATOM 91 N GLN A 69 -5.347 3.503 -2.994 1.00 0.26 N ATOM 92 CA GLN A 69 -4.246 2.567 -3.193 1.00 0.24 C ATOM 93 C GLN A 69 -4.320 1.447 -2.165 1.00 0.23 C ATOM 94 O GLN A 69 -4.034 0.292 -2.477 1.00 0.32 O ATOM 95 CB GLN A 69 -2.909 3.302 -3.096 1.00 0.22 C ATOM 96 CG GLN A 69 -2.522 4.088 -4.347 1.00 0.30 C ATOM 97 CD GLN A 69 -3.635 4.973 -4.875 1.00 0.69 C ATOM 98 OE1 GLN A 69 -3.795 6.114 -4.443 1.00 1.47 O ATOM 99 NE2 GLN A 69 -4.392 4.461 -5.833 1.00 1.45 N ATOM 0 H GLN A 69 -5.070 4.384 -2.562 1.00 0.26 H new ATOM 0 HA GLN A 69 -4.327 2.128 -4.187 1.00 0.24 H new ATOM 0 HB2 GLN A 69 -2.947 3.988 -2.250 1.00 0.22 H new ATOM 0 HB3 GLN A 69 -2.125 2.576 -2.883 1.00 0.22 H new ATOM 0 HG2 GLN A 69 -1.652 4.706 -4.123 1.00 0.30 H new ATOM 0 HG3 GLN A 69 -2.224 3.389 -5.128 1.00 0.30 H new ATOM 0 HE21 GLN A 69 -4.225 3.510 -6.162 1.00 1.45 H new ATOM 0 HE22 GLN A 69 -5.142 5.018 -6.242 1.00 1.45 H new ATOM 108 N LEU A 70 -4.705 1.786 -0.938 1.00 0.20 N ATOM 109 CA LEU A 70 -5.020 0.764 0.058 1.00 0.25 C ATOM 110 C LEU A 70 -6.070 -0.158 -0.522 1.00 0.25 C ATOM 111 O LEU A 70 -5.932 -1.377 -0.490 1.00 0.28 O ATOM 112 CB LEU A 70 -5.569 1.362 1.361 1.00 0.29 C ATOM 113 CG LEU A 70 -4.806 2.551 1.920 1.00 0.30 C ATOM 114 CD1 LEU A 70 -5.353 2.949 3.280 1.00 0.42 C ATOM 115 CD2 LEU A 70 -3.318 2.256 2.002 1.00 0.35 C ATOM 0 H LEU A 70 -4.806 2.747 -0.611 1.00 0.20 H new ATOM 0 HA LEU A 70 -4.097 0.235 0.297 1.00 0.25 H new ATOM 0 HB2 LEU A 70 -6.602 1.665 1.192 1.00 0.29 H new ATOM 0 HB3 LEU A 70 -5.587 0.578 2.118 1.00 0.29 H new ATOM 0 HG LEU A 70 -4.944 3.390 1.238 1.00 0.30 H new ATOM 0 HD11 LEU A 70 -4.792 3.802 3.662 1.00 0.42 H new ATOM 0 HD12 LEU A 70 -6.405 3.219 3.184 1.00 0.42 H new ATOM 0 HD13 LEU A 70 -5.255 2.112 3.971 1.00 0.42 H new ATOM 0 HD21 LEU A 70 -2.797 3.124 2.405 1.00 0.35 H new ATOM 0 HD22 LEU A 70 -3.153 1.398 2.654 1.00 0.35 H new ATOM 0 HD23 LEU A 70 -2.936 2.034 1.006 1.00 0.35 H new ATOM 127 N GLN A 71 -7.109 0.453 -1.083 1.00 0.26 N ATOM 128 CA GLN A 71 -8.206 -0.281 -1.691 1.00 0.28 C ATOM 129 C GLN A 71 -7.700 -1.172 -2.824 1.00 0.23 C ATOM 130 O GLN A 71 -8.256 -2.233 -3.077 1.00 0.23 O ATOM 131 CB GLN A 71 -9.268 0.683 -2.226 1.00 0.35 C ATOM 132 CG GLN A 71 -9.861 1.609 -1.172 1.00 1.25 C ATOM 133 CD GLN A 71 -10.548 0.861 -0.050 1.00 1.82 C ATOM 134 OE1 GLN A 71 -9.933 0.544 0.972 1.00 2.46 O ATOM 135 NE2 GLN A 71 -11.828 0.585 -0.226 1.00 2.48 N ATOM 0 H GLN A 71 -7.211 1.467 -1.127 1.00 0.26 H new ATOM 0 HA GLN A 71 -8.654 -0.911 -0.923 1.00 0.28 H new ATOM 0 HB2 GLN A 71 -8.827 1.288 -3.018 1.00 0.35 H new ATOM 0 HB3 GLN A 71 -10.073 0.104 -2.678 1.00 0.35 H new ATOM 0 HG2 GLN A 71 -9.069 2.231 -0.755 1.00 1.25 H new ATOM 0 HG3 GLN A 71 -10.577 2.280 -1.647 1.00 1.25 H new ATOM 0 HE21 GLN A 71 -12.297 0.866 -1.087 1.00 2.48 H new ATOM 0 HE22 GLN A 71 -12.348 0.091 0.499 1.00 2.48 H new ATOM 144 N GLN A 72 -6.628 -0.744 -3.485 1.00 0.25 N ATOM 145 CA GLN A 72 -6.034 -1.502 -4.567 1.00 0.27 C ATOM 146 C GLN A 72 -5.475 -2.825 -4.056 1.00 0.29 C ATOM 147 O GLN A 72 -5.596 -3.864 -4.709 1.00 0.42 O ATOM 148 CB GLN A 72 -4.925 -0.675 -5.204 1.00 0.33 C ATOM 149 CG GLN A 72 -5.357 0.168 -6.392 1.00 1.05 C ATOM 150 CD GLN A 72 -5.929 -0.664 -7.522 1.00 1.27 C ATOM 151 OE1 GLN A 72 -5.189 -1.157 -8.374 1.00 2.02 O ATOM 152 NE2 GLN A 72 -7.244 -0.790 -7.562 1.00 1.32 N ATOM 0 H GLN A 72 -6.153 0.135 -3.282 1.00 0.25 H new ATOM 0 HA GLN A 72 -6.800 -1.724 -5.310 1.00 0.27 H new ATOM 0 HB2 GLN A 72 -4.501 -0.017 -4.445 1.00 0.33 H new ATOM 0 HB3 GLN A 72 -4.129 -1.347 -5.524 1.00 0.33 H new ATOM 0 HG2 GLN A 72 -6.103 0.893 -6.066 1.00 1.05 H new ATOM 0 HG3 GLN A 72 -4.502 0.735 -6.760 1.00 1.05 H new ATOM 0 HE21 GLN A 72 -7.819 -0.365 -6.835 1.00 1.32 H new ATOM 0 HE22 GLN A 72 -7.683 -1.312 -8.320 1.00 1.32 H new ATOM 161 N LEU A 73 -4.874 -2.778 -2.877 1.00 0.23 N ATOM 162 CA LEU A 73 -4.262 -3.955 -2.283 1.00 0.28 C ATOM 163 C LEU A 73 -5.283 -4.736 -1.475 1.00 0.28 C ATOM 164 O LEU A 73 -5.299 -5.965 -1.499 1.00 0.31 O ATOM 165 CB LEU A 73 -3.084 -3.557 -1.393 1.00 0.38 C ATOM 166 CG LEU A 73 -2.037 -2.670 -2.063 1.00 0.44 C ATOM 167 CD1 LEU A 73 -0.798 -2.559 -1.192 1.00 0.83 C ATOM 168 CD2 LEU A 73 -1.687 -3.202 -3.444 1.00 0.55 C ATOM 0 H LEU A 73 -4.797 -1.933 -2.311 1.00 0.23 H new ATOM 0 HA LEU A 73 -3.893 -4.590 -3.089 1.00 0.28 H new ATOM 0 HB2 LEU A 73 -3.470 -3.037 -0.516 1.00 0.38 H new ATOM 0 HB3 LEU A 73 -2.595 -4.464 -1.037 1.00 0.38 H new ATOM 0 HG LEU A 73 -2.457 -1.671 -2.184 1.00 0.44 H new ATOM 0 HD11 LEU A 73 -0.062 -1.923 -1.685 1.00 0.83 H new ATOM 0 HD12 LEU A 73 -1.067 -2.123 -0.230 1.00 0.83 H new ATOM 0 HD13 LEU A 73 -0.374 -3.551 -1.035 1.00 0.83 H new ATOM 0 HD21 LEU A 73 -0.940 -2.556 -3.904 1.00 0.55 H new ATOM 0 HD22 LEU A 73 -1.288 -4.212 -3.354 1.00 0.55 H new ATOM 0 HD23 LEU A 73 -2.583 -3.220 -4.065 1.00 0.55 H new ATOM 180 N ARG A 74 -6.143 -4.019 -0.767 1.00 0.29 N ATOM 181 CA ARG A 74 -7.214 -4.643 0.002 1.00 0.36 C ATOM 182 C ARG A 74 -8.125 -5.429 -0.930 1.00 0.35 C ATOM 183 O ARG A 74 -8.730 -6.429 -0.545 1.00 0.43 O ATOM 184 CB ARG A 74 -7.998 -3.580 0.772 1.00 0.42 C ATOM 185 CG ARG A 74 -7.157 -2.897 1.835 1.00 0.48 C ATOM 186 CD ARG A 74 -7.798 -1.617 2.344 1.00 0.55 C ATOM 187 NE ARG A 74 -8.279 -1.753 3.719 1.00 0.95 N ATOM 188 CZ ARG A 74 -8.832 -0.761 4.407 1.00 1.09 C ATOM 189 NH1 ARG A 74 -9.043 0.411 3.824 1.00 1.36 N ATOM 190 NH2 ARG A 74 -9.193 -0.952 5.670 1.00 1.50 N ATOM 0 H ARG A 74 -6.121 -3.001 -0.708 1.00 0.29 H new ATOM 0 HA ARG A 74 -6.784 -5.334 0.727 1.00 0.36 H new ATOM 0 HB2 ARG A 74 -8.373 -2.832 0.073 1.00 0.42 H new ATOM 0 HB3 ARG A 74 -8.867 -4.042 1.241 1.00 0.42 H new ATOM 0 HG2 ARG A 74 -7.005 -3.581 2.670 1.00 0.48 H new ATOM 0 HG3 ARG A 74 -6.173 -2.670 1.426 1.00 0.48 H new ATOM 0 HD2 ARG A 74 -7.074 -0.804 2.292 1.00 0.55 H new ATOM 0 HD3 ARG A 74 -8.630 -1.345 1.694 1.00 0.55 H new ATOM 0 HE ARG A 74 -8.184 -2.661 4.175 1.00 0.95 H new ATOM 0 HH11 ARG A 74 -8.781 0.550 2.848 1.00 1.36 H new ATOM 0 HH12 ARG A 74 -9.468 1.174 4.351 1.00 1.36 H new ATOM 0 HH21 ARG A 74 -9.045 -1.860 6.111 1.00 1.50 H new ATOM 0 HH22 ARG A 74 -9.618 -0.191 6.200 1.00 1.50 H new ATOM 204 N ASP A 75 -8.183 -4.971 -2.174 1.00 0.32 N ATOM 205 CA ASP A 75 -8.922 -5.650 -3.226 1.00 0.38 C ATOM 206 C ASP A 75 -8.281 -6.994 -3.569 1.00 0.36 C ATOM 207 O ASP A 75 -8.976 -7.954 -3.891 1.00 0.41 O ATOM 208 CB ASP A 75 -8.976 -4.767 -4.476 1.00 0.45 C ATOM 209 CG ASP A 75 -9.697 -5.426 -5.631 1.00 0.66 C ATOM 210 OD1 ASP A 75 -10.938 -5.298 -5.709 1.00 0.83 O ATOM 211 OD2 ASP A 75 -9.026 -6.059 -6.473 1.00 0.75 O ATOM 0 H ASP A 75 -7.718 -4.117 -2.481 1.00 0.32 H new ATOM 0 HA ASP A 75 -9.934 -5.836 -2.866 1.00 0.38 H new ATOM 0 HB2 ASP A 75 -9.474 -3.829 -4.231 1.00 0.45 H new ATOM 0 HB3 ASP A 75 -7.960 -4.518 -4.783 1.00 0.45 H new ATOM 216 N MET A 76 -6.954 -7.070 -3.467 1.00 0.33 N ATOM 217 CA MET A 76 -6.233 -8.267 -3.874 1.00 0.38 C ATOM 218 C MET A 76 -6.088 -9.224 -2.697 1.00 0.46 C ATOM 219 O MET A 76 -5.639 -10.359 -2.852 1.00 0.65 O ATOM 220 CB MET A 76 -4.862 -7.902 -4.446 1.00 0.46 C ATOM 221 CG MET A 76 -3.769 -7.834 -3.410 1.00 0.97 C ATOM 222 SD MET A 76 -2.149 -7.458 -4.111 1.00 0.79 S ATOM 223 CE MET A 76 -1.926 -8.836 -5.237 1.00 1.44 C ATOM 0 H MET A 76 -6.363 -6.320 -3.108 1.00 0.33 H new ATOM 0 HA MET A 76 -6.805 -8.766 -4.656 1.00 0.38 H new ATOM 0 HB2 MET A 76 -4.587 -8.637 -5.203 1.00 0.46 H new ATOM 0 HB3 MET A 76 -4.934 -6.938 -4.949 1.00 0.46 H new ATOM 0 HG2 MET A 76 -4.024 -7.074 -2.672 1.00 0.97 H new ATOM 0 HG3 MET A 76 -3.717 -8.786 -2.882 1.00 0.97 H new ATOM 0 HE1 MET A 76 -0.869 -8.936 -5.485 1.00 1.44 H new ATOM 0 HE2 MET A 76 -2.276 -9.753 -4.764 1.00 1.44 H new ATOM 0 HE3 MET A 76 -2.497 -8.657 -6.148 1.00 1.44 H new ATOM 233 N GLY A 77 -6.479 -8.760 -1.518 1.00 0.40 N ATOM 234 CA GLY A 77 -6.442 -9.606 -0.345 1.00 0.49 C ATOM 235 C GLY A 77 -5.500 -9.093 0.725 1.00 0.43 C ATOM 236 O GLY A 77 -5.208 -9.799 1.692 1.00 0.55 O ATOM 0 H GLY A 77 -6.821 -7.813 -1.354 1.00 0.40 H new ATOM 0 HA2 GLY A 77 -7.446 -9.686 0.071 1.00 0.49 H new ATOM 0 HA3 GLY A 77 -6.138 -10.611 -0.638 1.00 0.49 H new ATOM 240 N ILE A 78 -5.013 -7.870 0.559 1.00 0.32 N ATOM 241 CA ILE A 78 -4.112 -7.279 1.541 1.00 0.29 C ATOM 242 C ILE A 78 -4.912 -6.542 2.606 1.00 0.30 C ATOM 243 O ILE A 78 -5.530 -5.521 2.326 1.00 0.43 O ATOM 244 CB ILE A 78 -3.100 -6.296 0.902 1.00 0.33 C ATOM 245 CG1 ILE A 78 -2.453 -6.904 -0.353 1.00 0.52 C ATOM 246 CG2 ILE A 78 -2.030 -5.898 1.911 1.00 0.47 C ATOM 247 CD1 ILE A 78 -1.980 -8.330 -0.185 1.00 0.50 C ATOM 0 H ILE A 78 -5.224 -7.272 -0.240 1.00 0.32 H new ATOM 0 HA ILE A 78 -3.548 -8.099 1.985 1.00 0.29 H new ATOM 0 HB ILE A 78 -3.646 -5.402 0.601 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -3.172 -6.867 -1.171 1.00 0.52 H new ATOM 0 HG13 ILE A 78 -1.605 -6.285 -0.645 1.00 0.52 H new ATOM 0 HG21 ILE A 78 -1.328 -5.207 1.444 1.00 0.47 H new ATOM 0 HG22 ILE A 78 -2.500 -5.414 2.768 1.00 0.47 H new ATOM 0 HG23 ILE A 78 -1.496 -6.788 2.245 1.00 0.47 H new ATOM 0 HD11 ILE A 78 -1.537 -8.679 -1.118 1.00 0.50 H new ATOM 0 HD12 ILE A 78 -1.235 -8.375 0.609 1.00 0.50 H new ATOM 0 HD13 ILE A 78 -2.826 -8.966 0.075 1.00 0.50 H new ATOM 259 N GLN A 79 -4.901 -7.067 3.817 1.00 0.31 N ATOM 260 CA GLN A 79 -5.661 -6.478 4.910 1.00 0.43 C ATOM 261 C GLN A 79 -4.865 -5.365 5.579 1.00 0.34 C ATOM 262 O GLN A 79 -5.433 -4.403 6.099 1.00 0.42 O ATOM 263 CB GLN A 79 -6.016 -7.551 5.941 1.00 0.64 C ATOM 264 CG GLN A 79 -6.777 -7.015 7.143 1.00 1.08 C ATOM 265 CD GLN A 79 -7.057 -8.079 8.186 1.00 1.99 C ATOM 266 OE1 GLN A 79 -7.118 -7.792 9.381 1.00 2.78 O ATOM 267 NE2 GLN A 79 -7.245 -9.312 7.745 1.00 2.43 N ATOM 0 H GLN A 79 -4.374 -7.902 4.072 1.00 0.31 H new ATOM 0 HA GLN A 79 -6.578 -6.054 4.501 1.00 0.43 H new ATOM 0 HB2 GLN A 79 -6.615 -8.323 5.458 1.00 0.64 H new ATOM 0 HB3 GLN A 79 -5.099 -8.028 6.286 1.00 0.64 H new ATOM 0 HG2 GLN A 79 -6.204 -6.208 7.599 1.00 1.08 H new ATOM 0 HG3 GLN A 79 -7.721 -6.585 6.807 1.00 1.08 H new ATOM 0 HE21 GLN A 79 -7.186 -9.511 6.746 1.00 2.43 H new ATOM 0 HE22 GLN A 79 -7.449 -10.064 8.404 1.00 2.43 H new ATOM 276 N ASP A 80 -3.545 -5.495 5.546 1.00 0.34 N ATOM 277 CA ASP A 80 -2.664 -4.554 6.226 1.00 0.33 C ATOM 278 C ASP A 80 -2.561 -3.249 5.443 1.00 0.34 C ATOM 279 O ASP A 80 -1.567 -2.993 4.759 1.00 0.37 O ATOM 280 CB ASP A 80 -1.268 -5.157 6.425 1.00 0.45 C ATOM 281 CG ASP A 80 -1.286 -6.468 7.187 1.00 0.60 C ATOM 282 OD1 ASP A 80 -1.461 -6.448 8.423 1.00 0.77 O ATOM 283 OD2 ASP A 80 -1.112 -7.529 6.550 1.00 0.76 O ATOM 0 H ASP A 80 -3.060 -6.245 5.054 1.00 0.34 H new ATOM 0 HA ASP A 80 -3.094 -4.343 7.205 1.00 0.33 H new ATOM 0 HB2 ASP A 80 -0.806 -5.317 5.451 1.00 0.45 H new ATOM 0 HB3 ASP A 80 -0.643 -4.442 6.960 1.00 0.45 H new ATOM 288 N ASP A 81 -3.601 -2.432 5.538 1.00 0.41 N ATOM 289 CA ASP A 81 -3.614 -1.119 4.900 1.00 0.52 C ATOM 290 C ASP A 81 -2.595 -0.205 5.565 1.00 0.48 C ATOM 291 O ASP A 81 -2.105 0.740 4.958 1.00 0.53 O ATOM 292 CB ASP A 81 -5.008 -0.484 4.967 1.00 0.72 C ATOM 293 CG ASP A 81 -5.381 -0.030 6.364 1.00 1.09 C ATOM 294 OD1 ASP A 81 -5.859 -0.864 7.156 1.00 1.38 O ATOM 295 OD2 ASP A 81 -5.196 1.166 6.678 1.00 1.68 O ATOM 0 H ASP A 81 -4.452 -2.656 6.054 1.00 0.41 H new ATOM 0 HA ASP A 81 -3.350 -1.251 3.851 1.00 0.52 H new ATOM 0 HB2 ASP A 81 -5.046 0.370 4.290 1.00 0.72 H new ATOM 0 HB3 ASP A 81 -5.747 -1.203 4.614 1.00 0.72 H new ATOM 300 N GLU A 82 -2.285 -0.506 6.820 1.00 0.44 N ATOM 301 CA GLU A 82 -1.235 0.197 7.553 1.00 0.52 C ATOM 302 C GLU A 82 0.100 -0.025 6.851 1.00 0.40 C ATOM 303 O GLU A 82 0.794 0.922 6.470 1.00 0.52 O ATOM 304 CB GLU A 82 -1.211 -0.316 9.004 1.00 0.68 C ATOM 305 CG GLU A 82 -0.010 0.120 9.837 1.00 1.52 C ATOM 306 CD GLU A 82 1.171 -0.828 9.718 1.00 2.05 C ATOM 307 OE1 GLU A 82 0.949 -2.055 9.644 1.00 2.55 O ATOM 308 OE2 GLU A 82 2.324 -0.351 9.712 1.00 2.65 O ATOM 0 H GLU A 82 -2.749 -1.239 7.357 1.00 0.44 H new ATOM 0 HA GLU A 82 -1.428 1.270 7.575 1.00 0.52 H new ATOM 0 HB2 GLU A 82 -2.119 0.020 9.504 1.00 0.68 H new ATOM 0 HB3 GLU A 82 -1.242 -1.405 8.986 1.00 0.68 H new ATOM 0 HG2 GLU A 82 0.299 1.117 9.524 1.00 1.52 H new ATOM 0 HG3 GLU A 82 -0.307 0.192 10.883 1.00 1.52 H new ATOM 315 N LEU A 83 0.425 -1.295 6.673 1.00 0.29 N ATOM 316 CA LEU A 83 1.588 -1.723 5.915 1.00 0.27 C ATOM 317 C LEU A 83 1.584 -1.086 4.520 1.00 0.25 C ATOM 318 O LEU A 83 2.593 -0.533 4.076 1.00 0.32 O ATOM 319 CB LEU A 83 1.577 -3.272 5.879 1.00 0.27 C ATOM 320 CG LEU A 83 2.361 -4.004 4.774 1.00 0.38 C ATOM 321 CD1 LEU A 83 1.569 -4.012 3.475 1.00 0.41 C ATOM 322 CD2 LEU A 83 3.749 -3.404 4.577 1.00 0.48 C ATOM 0 H LEU A 83 -0.119 -2.068 7.056 1.00 0.29 H new ATOM 0 HA LEU A 83 2.514 -1.392 6.385 1.00 0.27 H new ATOM 0 HB2 LEU A 83 1.955 -3.625 6.838 1.00 0.27 H new ATOM 0 HB3 LEU A 83 0.537 -3.591 5.810 1.00 0.27 H new ATOM 0 HG LEU A 83 2.504 -5.037 5.092 1.00 0.38 H new ATOM 0 HD11 LEU A 83 2.138 -4.533 2.705 1.00 0.41 H new ATOM 0 HD12 LEU A 83 0.618 -4.522 3.632 1.00 0.41 H new ATOM 0 HD13 LEU A 83 1.382 -2.986 3.156 1.00 0.41 H new ATOM 0 HD21 LEU A 83 4.272 -3.947 3.789 1.00 0.48 H new ATOM 0 HD22 LEU A 83 3.655 -2.355 4.294 1.00 0.48 H new ATOM 0 HD23 LEU A 83 4.314 -3.480 5.506 1.00 0.48 H new ATOM 334 N SER A 84 0.443 -1.148 3.849 1.00 0.26 N ATOM 335 CA SER A 84 0.316 -0.610 2.502 1.00 0.36 C ATOM 336 C SER A 84 0.561 0.896 2.479 1.00 0.28 C ATOM 337 O SER A 84 1.403 1.369 1.731 1.00 0.24 O ATOM 338 CB SER A 84 -1.060 -0.955 1.928 1.00 0.55 C ATOM 339 OG SER A 84 -1.338 -0.217 0.751 1.00 0.84 O ATOM 0 H SER A 84 -0.411 -1.567 4.217 1.00 0.26 H new ATOM 0 HA SER A 84 1.080 -1.070 1.875 1.00 0.36 H new ATOM 0 HB2 SER A 84 -1.105 -2.022 1.708 1.00 0.55 H new ATOM 0 HB3 SER A 84 -1.827 -0.751 2.675 1.00 0.55 H new ATOM 0 HG SER A 84 -2.162 -0.553 0.341 1.00 0.84 H new ATOM 345 N LEU A 85 -0.155 1.633 3.321 1.00 0.28 N ATOM 346 CA LEU A 85 -0.034 3.094 3.400 1.00 0.27 C ATOM 347 C LEU A 85 1.437 3.500 3.520 1.00 0.23 C ATOM 348 O LEU A 85 1.895 4.444 2.875 1.00 0.24 O ATOM 349 CB LEU A 85 -0.822 3.594 4.623 1.00 0.31 C ATOM 350 CG LEU A 85 -1.300 5.056 4.606 1.00 0.33 C ATOM 351 CD1 LEU A 85 -0.139 6.023 4.494 1.00 0.36 C ATOM 352 CD2 LEU A 85 -2.293 5.287 3.479 1.00 0.33 C ATOM 0 H LEU A 85 -0.837 1.240 3.970 1.00 0.28 H new ATOM 0 HA LEU A 85 -0.439 3.542 2.493 1.00 0.27 H new ATOM 0 HB2 LEU A 85 -1.696 2.955 4.745 1.00 0.31 H new ATOM 0 HB3 LEU A 85 -0.199 3.453 5.506 1.00 0.31 H new ATOM 0 HG LEU A 85 -1.800 5.245 5.556 1.00 0.33 H new ATOM 0 HD11 LEU A 85 -0.517 7.045 4.485 1.00 0.36 H new ATOM 0 HD12 LEU A 85 0.529 5.890 5.345 1.00 0.36 H new ATOM 0 HD13 LEU A 85 0.408 5.830 3.571 1.00 0.36 H new ATOM 0 HD21 LEU A 85 -2.617 6.328 3.487 1.00 0.33 H new ATOM 0 HD22 LEU A 85 -1.818 5.062 2.524 1.00 0.33 H new ATOM 0 HD23 LEU A 85 -3.157 4.637 3.617 1.00 0.33 H new ATOM 364 N ARG A 86 2.177 2.752 4.321 1.00 0.20 N ATOM 365 CA ARG A 86 3.575 3.063 4.585 1.00 0.19 C ATOM 366 C ARG A 86 4.442 2.739 3.374 1.00 0.16 C ATOM 367 O ARG A 86 5.339 3.506 3.017 1.00 0.20 O ATOM 368 CB ARG A 86 4.062 2.302 5.816 1.00 0.24 C ATOM 369 CG ARG A 86 3.426 2.792 7.105 1.00 0.41 C ATOM 370 CD ARG A 86 3.745 1.878 8.274 1.00 0.53 C ATOM 371 NE ARG A 86 5.181 1.760 8.512 1.00 1.09 N ATOM 372 CZ ARG A 86 5.740 0.757 9.189 1.00 1.46 C ATOM 373 NH1 ARG A 86 4.985 -0.224 9.677 1.00 1.35 N ATOM 374 NH2 ARG A 86 7.054 0.738 9.377 1.00 2.37 N ATOM 0 H ARG A 86 1.833 1.921 4.802 1.00 0.20 H new ATOM 0 HA ARG A 86 3.658 4.132 4.781 1.00 0.19 H new ATOM 0 HB2 ARG A 86 3.845 1.241 5.690 1.00 0.24 H new ATOM 0 HB3 ARG A 86 5.145 2.399 5.892 1.00 0.24 H new ATOM 0 HG2 ARG A 86 3.779 3.800 7.324 1.00 0.41 H new ATOM 0 HG3 ARG A 86 2.345 2.854 6.976 1.00 0.41 H new ATOM 0 HD2 ARG A 86 3.261 2.259 9.173 1.00 0.53 H new ATOM 0 HD3 ARG A 86 3.329 0.889 8.083 1.00 0.53 H new ATOM 0 HE ARG A 86 5.791 2.487 8.139 1.00 1.09 H new ATOM 0 HH11 ARG A 86 3.975 -0.210 9.533 1.00 1.35 H new ATOM 0 HH12 ARG A 86 5.416 -0.990 10.195 1.00 1.35 H new ATOM 0 HH21 ARG A 86 7.634 1.490 9.004 1.00 2.37 H new ATOM 0 HH22 ARG A 86 7.484 -0.028 9.895 1.00 2.37 H new ATOM 388 N ALA A 87 4.161 1.607 2.740 1.00 0.16 N ATOM 389 CA ALA A 87 4.834 1.229 1.506 1.00 0.19 C ATOM 390 C ALA A 87 4.529 2.244 0.409 1.00 0.16 C ATOM 391 O ALA A 87 5.379 2.573 -0.420 1.00 0.19 O ATOM 392 CB ALA A 87 4.383 -0.159 1.086 1.00 0.25 C ATOM 0 H ALA A 87 3.468 0.932 3.063 1.00 0.16 H new ATOM 0 HA ALA A 87 5.911 1.216 1.672 1.00 0.19 H new ATOM 0 HB1 ALA A 87 4.887 -0.441 0.162 1.00 0.25 H new ATOM 0 HB2 ALA A 87 4.633 -0.875 1.869 1.00 0.25 H new ATOM 0 HB3 ALA A 87 3.305 -0.158 0.925 1.00 0.25 H new ATOM 398 N LEU A 88 3.300 2.732 0.426 1.00 0.14 N ATOM 399 CA LEU A 88 2.841 3.758 -0.497 1.00 0.14 C ATOM 400 C LEU A 88 3.599 5.060 -0.285 1.00 0.15 C ATOM 401 O LEU A 88 4.168 5.623 -1.220 1.00 0.18 O ATOM 402 CB LEU A 88 1.349 3.994 -0.283 1.00 0.17 C ATOM 403 CG LEU A 88 0.408 3.160 -1.152 1.00 0.19 C ATOM 404 CD1 LEU A 88 0.430 3.668 -2.581 1.00 0.25 C ATOM 405 CD2 LEU A 88 0.775 1.686 -1.133 1.00 0.18 C ATOM 0 H LEU A 88 2.586 2.425 1.086 1.00 0.14 H new ATOM 0 HA LEU A 88 3.024 3.418 -1.516 1.00 0.14 H new ATOM 0 HB2 LEU A 88 1.116 3.796 0.763 1.00 0.17 H new ATOM 0 HB3 LEU A 88 1.139 5.048 -0.462 1.00 0.17 H new ATOM 0 HG LEU A 88 -0.595 3.263 -0.737 1.00 0.19 H new ATOM 0 HD11 LEU A 88 -0.244 3.067 -3.191 1.00 0.25 H new ATOM 0 HD12 LEU A 88 0.107 4.709 -2.602 1.00 0.25 H new ATOM 0 HD13 LEU A 88 1.442 3.594 -2.978 1.00 0.25 H new ATOM 0 HD21 LEU A 88 0.081 1.130 -1.763 1.00 0.18 H new ATOM 0 HD22 LEU A 88 1.790 1.559 -1.510 1.00 0.18 H new ATOM 0 HD23 LEU A 88 0.718 1.310 -0.111 1.00 0.18 H new ATOM 417 N GLN A 89 3.590 5.532 0.953 1.00 0.17 N ATOM 418 CA GLN A 89 4.283 6.741 1.339 1.00 0.21 C ATOM 419 C GLN A 89 5.758 6.687 0.942 1.00 0.20 C ATOM 420 O GLN A 89 6.327 7.683 0.497 1.00 0.27 O ATOM 421 CB GLN A 89 4.147 6.913 2.846 1.00 0.28 C ATOM 422 CG GLN A 89 4.567 8.275 3.332 1.00 0.83 C ATOM 423 CD GLN A 89 4.314 8.465 4.813 1.00 1.19 C ATOM 424 OE1 GLN A 89 3.239 8.909 5.216 1.00 1.95 O ATOM 425 NE2 GLN A 89 5.298 8.130 5.633 1.00 1.51 N ATOM 0 H GLN A 89 3.095 5.078 1.721 1.00 0.17 H new ATOM 0 HA GLN A 89 3.839 7.591 0.820 1.00 0.21 H new ATOM 0 HB2 GLN A 89 3.110 6.737 3.132 1.00 0.28 H new ATOM 0 HB3 GLN A 89 4.749 6.155 3.347 1.00 0.28 H new ATOM 0 HG2 GLN A 89 5.628 8.420 3.126 1.00 0.83 H new ATOM 0 HG3 GLN A 89 4.027 9.039 2.773 1.00 0.83 H new ATOM 0 HE21 GLN A 89 6.173 7.766 5.257 1.00 1.51 H new ATOM 0 HE22 GLN A 89 5.181 8.236 6.641 1.00 1.51 H new ATOM 434 N ALA A 90 6.358 5.509 1.069 1.00 0.18 N ATOM 435 CA ALA A 90 7.776 5.327 0.778 1.00 0.22 C ATOM 436 C ALA A 90 8.048 5.291 -0.728 1.00 0.23 C ATOM 437 O ALA A 90 9.195 5.400 -1.158 1.00 0.36 O ATOM 438 CB ALA A 90 8.281 4.053 1.438 1.00 0.28 C ATOM 0 H ALA A 90 5.881 4.660 1.374 1.00 0.18 H new ATOM 0 HA ALA A 90 8.314 6.183 1.186 1.00 0.22 H new ATOM 0 HB1 ALA A 90 9.340 3.924 1.216 1.00 0.28 H new ATOM 0 HB2 ALA A 90 8.142 4.122 2.517 1.00 0.28 H new ATOM 0 HB3 ALA A 90 7.723 3.199 1.054 1.00 0.28 H new ATOM 444 N THR A 91 6.994 5.141 -1.521 1.00 0.20 N ATOM 445 CA THR A 91 7.128 5.074 -2.972 1.00 0.22 C ATOM 446 C THR A 91 6.489 6.283 -3.645 1.00 0.25 C ATOM 447 O THR A 91 6.406 6.359 -4.871 1.00 0.50 O ATOM 448 CB THR A 91 6.489 3.787 -3.525 1.00 0.27 C ATOM 449 OG1 THR A 91 5.178 3.615 -2.968 1.00 0.30 O ATOM 450 CG2 THR A 91 7.347 2.576 -3.204 1.00 0.32 C ATOM 0 H THR A 91 6.035 5.063 -1.183 1.00 0.20 H new ATOM 0 HA THR A 91 8.195 5.070 -3.195 1.00 0.22 H new ATOM 0 HB THR A 91 6.414 3.879 -4.609 1.00 0.27 H new ATOM 0 HG1 THR A 91 5.253 3.259 -2.058 1.00 0.30 H new ATOM 0 HG21 THR A 91 6.875 1.679 -3.605 1.00 0.32 H new ATOM 0 HG22 THR A 91 8.333 2.699 -3.653 1.00 0.32 H new ATOM 0 HG23 THR A 91 7.450 2.480 -2.123 1.00 0.32 H new ATOM 458 N GLY A 92 6.022 7.221 -2.832 1.00 0.25 N ATOM 459 CA GLY A 92 5.383 8.411 -3.359 1.00 0.26 C ATOM 460 C GLY A 92 3.972 8.144 -3.846 1.00 0.29 C ATOM 461 O GLY A 92 3.325 9.021 -4.420 1.00 0.60 O ATOM 0 H GLY A 92 6.074 7.179 -1.814 1.00 0.25 H new ATOM 0 HA2 GLY A 92 5.358 9.179 -2.586 1.00 0.26 H new ATOM 0 HA3 GLY A 92 5.979 8.806 -4.181 1.00 0.26 H new ATOM 465 N GLY A 93 3.489 6.933 -3.606 1.00 0.19 N ATOM 466 CA GLY A 93 2.155 6.572 -4.033 1.00 0.20 C ATOM 467 C GLY A 93 2.158 5.692 -5.262 1.00 0.22 C ATOM 468 O GLY A 93 1.484 5.995 -6.249 1.00 0.37 O ATOM 0 H GLY A 93 3.999 6.194 -3.122 1.00 0.19 H new ATOM 0 HA2 GLY A 93 1.645 6.054 -3.221 1.00 0.20 H new ATOM 0 HA3 GLY A 93 1.586 7.478 -4.241 1.00 0.20 H new ATOM 472 N ASP A 94 2.916 4.607 -5.213 1.00 0.16 N ATOM 473 CA ASP A 94 2.946 3.647 -6.304 1.00 0.20 C ATOM 474 C ASP A 94 2.689 2.258 -5.752 1.00 0.19 C ATOM 475 O ASP A 94 3.412 1.780 -4.884 1.00 0.26 O ATOM 476 CB ASP A 94 4.295 3.670 -7.031 1.00 0.24 C ATOM 477 CG ASP A 94 4.272 2.837 -8.299 1.00 0.33 C ATOM 478 OD1 ASP A 94 4.384 1.596 -8.212 1.00 0.29 O ATOM 479 OD2 ASP A 94 4.130 3.414 -9.395 1.00 0.56 O ATOM 0 H ASP A 94 3.520 4.370 -4.426 1.00 0.16 H new ATOM 0 HA ASP A 94 2.172 3.917 -7.022 1.00 0.20 H new ATOM 0 HB2 ASP A 94 4.556 4.699 -7.278 1.00 0.24 H new ATOM 0 HB3 ASP A 94 5.072 3.295 -6.365 1.00 0.24 H new ATOM 484 N ILE A 95 1.649 1.626 -6.261 1.00 0.19 N ATOM 485 CA ILE A 95 1.194 0.335 -5.768 1.00 0.21 C ATOM 486 C ILE A 95 2.181 -0.780 -6.080 1.00 0.21 C ATOM 487 O ILE A 95 2.583 -1.523 -5.191 1.00 0.22 O ATOM 488 CB ILE A 95 -0.185 0.013 -6.369 1.00 0.26 C ATOM 489 CG1 ILE A 95 -1.250 0.840 -5.660 1.00 0.27 C ATOM 490 CG2 ILE A 95 -0.513 -1.475 -6.287 1.00 0.31 C ATOM 491 CD1 ILE A 95 -1.453 0.438 -4.220 1.00 0.29 C ATOM 0 H ILE A 95 1.091 1.993 -7.032 1.00 0.19 H new ATOM 0 HA ILE A 95 1.118 0.399 -4.682 1.00 0.21 H new ATOM 0 HB ILE A 95 -0.165 0.272 -7.427 1.00 0.26 H new ATOM 0 HG12 ILE A 95 -0.970 1.893 -5.701 1.00 0.27 H new ATOM 0 HG13 ILE A 95 -2.194 0.740 -6.195 1.00 0.27 H new ATOM 0 HG21 ILE A 95 -1.496 -1.656 -6.723 1.00 0.31 H new ATOM 0 HG22 ILE A 95 0.238 -2.044 -6.836 1.00 0.31 H new ATOM 0 HG23 ILE A 95 -0.516 -1.790 -5.244 1.00 0.31 H new ATOM 0 HD11 ILE A 95 -2.224 1.065 -3.772 1.00 0.29 H new ATOM 0 HD12 ILE A 95 -1.762 -0.606 -4.174 1.00 0.29 H new ATOM 0 HD13 ILE A 95 -0.519 0.564 -3.672 1.00 0.29 H new ATOM 503 N GLN A 96 2.562 -0.894 -7.339 1.00 0.21 N ATOM 504 CA GLN A 96 3.497 -1.937 -7.764 1.00 0.25 C ATOM 505 C GLN A 96 4.839 -1.816 -7.046 1.00 0.19 C ATOM 506 O GLN A 96 5.408 -2.818 -6.611 1.00 0.23 O ATOM 507 CB GLN A 96 3.698 -1.898 -9.279 1.00 0.36 C ATOM 508 CG GLN A 96 2.504 -2.430 -10.058 1.00 0.45 C ATOM 509 CD GLN A 96 2.231 -3.901 -9.789 1.00 1.22 C ATOM 510 OE1 GLN A 96 1.082 -4.343 -9.822 1.00 1.89 O ATOM 511 NE2 GLN A 96 3.281 -4.674 -9.539 1.00 2.05 N ATOM 0 H GLN A 96 2.243 -0.281 -8.089 1.00 0.21 H new ATOM 0 HA GLN A 96 3.060 -2.898 -7.493 1.00 0.25 H new ATOM 0 HB2 GLN A 96 3.895 -0.871 -9.586 1.00 0.36 H new ATOM 0 HB3 GLN A 96 4.581 -2.483 -9.537 1.00 0.36 H new ATOM 0 HG2 GLN A 96 1.619 -1.848 -9.799 1.00 0.45 H new ATOM 0 HG3 GLN A 96 2.679 -2.287 -11.124 1.00 0.45 H new ATOM 0 HE21 GLN A 96 4.218 -4.271 -9.520 1.00 2.05 H new ATOM 0 HE22 GLN A 96 3.151 -5.671 -9.366 1.00 2.05 H new ATOM 520 N ALA A 97 5.334 -0.593 -6.901 1.00 0.19 N ATOM 521 CA ALA A 97 6.579 -0.362 -6.181 1.00 0.16 C ATOM 522 C ALA A 97 6.381 -0.586 -4.685 1.00 0.14 C ATOM 523 O ALA A 97 7.311 -0.960 -3.968 1.00 0.15 O ATOM 524 CB ALA A 97 7.092 1.042 -6.452 1.00 0.19 C ATOM 0 H ALA A 97 4.895 0.250 -7.271 1.00 0.19 H new ATOM 0 HA ALA A 97 7.324 -1.075 -6.536 1.00 0.16 H new ATOM 0 HB1 ALA A 97 8.023 1.201 -5.908 1.00 0.19 H new ATOM 0 HB2 ALA A 97 7.271 1.164 -7.520 1.00 0.19 H new ATOM 0 HB3 ALA A 97 6.351 1.770 -6.123 1.00 0.19 H new ATOM 530 N ALA A 98 5.156 -0.383 -4.215 1.00 0.15 N ATOM 531 CA ALA A 98 4.845 -0.594 -2.816 1.00 0.16 C ATOM 532 C ALA A 98 4.935 -2.068 -2.491 1.00 0.18 C ATOM 533 O ALA A 98 5.368 -2.444 -1.409 1.00 0.24 O ATOM 534 CB ALA A 98 3.463 -0.061 -2.479 1.00 0.22 C ATOM 0 H ALA A 98 4.368 -0.074 -4.784 1.00 0.15 H new ATOM 0 HA ALA A 98 5.570 -0.048 -2.212 1.00 0.16 H new ATOM 0 HB1 ALA A 98 3.255 -0.232 -1.423 1.00 0.22 H new ATOM 0 HB2 ALA A 98 3.424 1.008 -2.688 1.00 0.22 H new ATOM 0 HB3 ALA A 98 2.717 -0.576 -3.084 1.00 0.22 H new ATOM 540 N LEU A 99 4.560 -2.900 -3.458 1.00 0.22 N ATOM 541 CA LEU A 99 4.596 -4.351 -3.294 1.00 0.28 C ATOM 542 C LEU A 99 6.020 -4.823 -3.031 1.00 0.27 C ATOM 543 O LEU A 99 6.246 -5.889 -2.463 1.00 0.36 O ATOM 544 CB LEU A 99 4.048 -5.048 -4.545 1.00 0.35 C ATOM 545 CG LEU A 99 2.695 -4.535 -5.050 1.00 0.74 C ATOM 546 CD1 LEU A 99 2.161 -5.427 -6.161 1.00 1.61 C ATOM 547 CD2 LEU A 99 1.695 -4.434 -3.908 1.00 1.21 C ATOM 0 H LEU A 99 4.225 -2.592 -4.371 1.00 0.22 H new ATOM 0 HA LEU A 99 3.971 -4.610 -2.440 1.00 0.28 H new ATOM 0 HB2 LEU A 99 4.779 -4.943 -5.347 1.00 0.35 H new ATOM 0 HB3 LEU A 99 3.957 -6.114 -4.335 1.00 0.35 H new ATOM 0 HG LEU A 99 2.842 -3.536 -5.459 1.00 0.74 H new ATOM 0 HD11 LEU A 99 1.200 -5.044 -6.505 1.00 1.61 H new ATOM 0 HD12 LEU A 99 2.866 -5.435 -6.992 1.00 1.61 H new ATOM 0 HD13 LEU A 99 2.034 -6.442 -5.783 1.00 1.61 H new ATOM 0 HD21 LEU A 99 0.742 -4.068 -4.290 1.00 1.21 H new ATOM 0 HD22 LEU A 99 1.553 -5.418 -3.461 1.00 1.21 H new ATOM 0 HD23 LEU A 99 2.073 -3.744 -3.154 1.00 1.21 H new ATOM 559 N GLU A 100 6.971 -3.990 -3.418 1.00 0.24 N ATOM 560 CA GLU A 100 8.377 -4.311 -3.303 1.00 0.28 C ATOM 561 C GLU A 100 8.882 -3.842 -1.953 1.00 0.32 C ATOM 562 O GLU A 100 9.612 -4.555 -1.269 1.00 0.40 O ATOM 563 CB GLU A 100 9.151 -3.644 -4.438 1.00 0.29 C ATOM 564 CG GLU A 100 8.644 -4.041 -5.811 1.00 0.35 C ATOM 565 CD GLU A 100 9.436 -3.409 -6.929 1.00 1.21 C ATOM 566 OE1 GLU A 100 9.301 -2.188 -7.144 1.00 2.20 O ATOM 567 OE2 GLU A 100 10.201 -4.133 -7.600 1.00 1.22 O ATOM 0 H GLU A 100 6.786 -3.071 -3.821 1.00 0.24 H new ATOM 0 HA GLU A 100 8.524 -5.388 -3.379 1.00 0.28 H new ATOM 0 HB2 GLU A 100 9.083 -2.561 -4.330 1.00 0.29 H new ATOM 0 HB3 GLU A 100 10.206 -3.907 -4.356 1.00 0.29 H new ATOM 0 HG2 GLU A 100 8.686 -5.126 -5.910 1.00 0.35 H new ATOM 0 HG3 GLU A 100 7.597 -3.753 -5.905 1.00 0.35 H new ATOM 574 N LEU A 101 8.464 -2.638 -1.570 1.00 0.31 N ATOM 575 CA LEU A 101 8.722 -2.119 -0.235 1.00 0.35 C ATOM 576 C LEU A 101 8.097 -3.036 0.810 1.00 0.39 C ATOM 577 O LEU A 101 8.661 -3.258 1.880 1.00 0.50 O ATOM 578 CB LEU A 101 8.151 -0.701 -0.105 1.00 0.37 C ATOM 579 CG LEU A 101 9.133 0.446 -0.373 1.00 0.74 C ATOM 580 CD1 LEU A 101 10.121 0.580 0.771 1.00 1.41 C ATOM 581 CD2 LEU A 101 9.878 0.236 -1.681 1.00 1.16 C ATOM 0 H LEU A 101 7.942 -2.002 -2.172 1.00 0.31 H new ATOM 0 HA LEU A 101 9.799 -2.081 -0.070 1.00 0.35 H new ATOM 0 HB2 LEU A 101 7.313 -0.604 -0.795 1.00 0.37 H new ATOM 0 HB3 LEU A 101 7.751 -0.583 0.902 1.00 0.37 H new ATOM 0 HG LEU A 101 8.555 1.367 -0.452 1.00 0.74 H new ATOM 0 HD11 LEU A 101 10.810 1.399 0.563 1.00 1.41 H new ATOM 0 HD12 LEU A 101 9.581 0.786 1.696 1.00 1.41 H new ATOM 0 HD13 LEU A 101 10.683 -0.348 0.877 1.00 1.41 H new ATOM 0 HD21 LEU A 101 10.567 1.065 -1.844 1.00 1.16 H new ATOM 0 HD22 LEU A 101 10.438 -0.698 -1.635 1.00 1.16 H new ATOM 0 HD23 LEU A 101 9.164 0.190 -2.503 1.00 1.16 H new ATOM 593 N ILE A 102 6.930 -3.577 0.480 1.00 0.35 N ATOM 594 CA ILE A 102 6.251 -4.525 1.348 1.00 0.41 C ATOM 595 C ILE A 102 7.041 -5.819 1.453 1.00 0.49 C ATOM 596 O ILE A 102 7.421 -6.247 2.542 1.00 0.54 O ATOM 597 CB ILE A 102 4.831 -4.857 0.838 1.00 0.40 C ATOM 598 CG1 ILE A 102 3.959 -3.607 0.857 1.00 0.34 C ATOM 599 CG2 ILE A 102 4.192 -5.957 1.681 1.00 0.49 C ATOM 600 CD1 ILE A 102 2.684 -3.756 0.064 1.00 0.36 C ATOM 0 H ILE A 102 6.434 -3.372 -0.388 1.00 0.35 H new ATOM 0 HA ILE A 102 6.174 -4.052 2.327 1.00 0.41 H new ATOM 0 HB ILE A 102 4.913 -5.217 -0.188 1.00 0.40 H new ATOM 0 HG12 ILE A 102 3.710 -3.362 1.889 1.00 0.34 H new ATOM 0 HG13 ILE A 102 4.530 -2.768 0.459 1.00 0.34 H new ATOM 0 HG21 ILE A 102 3.193 -6.172 1.302 1.00 0.49 H new ATOM 0 HG22 ILE A 102 4.803 -6.858 1.627 1.00 0.49 H new ATOM 0 HG23 ILE A 102 4.123 -5.627 2.718 1.00 0.49 H new ATOM 0 HD11 ILE A 102 2.111 -2.831 0.120 1.00 0.36 H new ATOM 0 HD12 ILE A 102 2.926 -3.971 -0.977 1.00 0.36 H new ATOM 0 HD13 ILE A 102 2.093 -4.574 0.476 1.00 0.36 H new ATOM 612 N PHE A 103 7.294 -6.423 0.304 1.00 0.54 N ATOM 613 CA PHE A 103 7.932 -7.737 0.239 1.00 0.67 C ATOM 614 C PHE A 103 9.362 -7.717 0.794 1.00 0.69 C ATOM 615 O PHE A 103 9.897 -8.754 1.185 1.00 0.80 O ATOM 616 CB PHE A 103 7.926 -8.249 -1.204 1.00 0.82 C ATOM 617 CG PHE A 103 8.283 -9.703 -1.330 1.00 1.35 C ATOM 618 CD1 PHE A 103 7.451 -10.680 -0.804 1.00 1.43 C ATOM 619 CD2 PHE A 103 9.443 -10.094 -1.978 1.00 2.00 C ATOM 620 CE1 PHE A 103 7.773 -12.017 -0.920 1.00 1.97 C ATOM 621 CE2 PHE A 103 9.770 -11.430 -2.095 1.00 2.61 C ATOM 622 CZ PHE A 103 8.932 -12.394 -1.567 1.00 2.55 C ATOM 0 H PHE A 103 7.067 -6.024 -0.607 1.00 0.54 H new ATOM 0 HA PHE A 103 7.355 -8.414 0.868 1.00 0.67 H new ATOM 0 HB2 PHE A 103 6.937 -8.088 -1.633 1.00 0.82 H new ATOM 0 HB3 PHE A 103 8.629 -7.659 -1.793 1.00 0.82 H new ATOM 0 HD1 PHE A 103 6.541 -10.391 -0.298 1.00 1.43 H new ATOM 0 HD2 PHE A 103 10.099 -9.345 -2.396 1.00 2.00 H new ATOM 0 HE1 PHE A 103 7.118 -12.768 -0.504 1.00 1.97 H new ATOM 0 HE2 PHE A 103 10.680 -11.722 -2.599 1.00 2.61 H new ATOM 0 HZ PHE A 103 9.184 -13.440 -1.661 1.00 2.55 H new ATOM 632 N ALA A 104 9.978 -6.545 0.846 1.00 0.78 N ATOM 633 CA ALA A 104 11.345 -6.436 1.339 1.00 0.92 C ATOM 634 C ALA A 104 11.364 -5.943 2.780 1.00 1.48 C ATOM 635 O ALA A 104 12.423 -5.799 3.395 1.00 1.80 O ATOM 636 CB ALA A 104 12.166 -5.518 0.446 1.00 1.54 C ATOM 0 H ALA A 104 9.558 -5.662 0.556 1.00 0.78 H new ATOM 0 HA ALA A 104 11.794 -7.429 1.315 1.00 0.92 H new ATOM 0 HB1 ALA A 104 13.183 -5.450 0.831 1.00 1.54 H new ATOM 0 HB2 ALA A 104 12.188 -5.920 -0.567 1.00 1.54 H new ATOM 0 HB3 ALA A 104 11.716 -4.525 0.433 1.00 1.54 H new ATOM 642 N GLY A 105 10.172 -5.700 3.312 1.00 1.85 N ATOM 643 CA GLY A 105 10.030 -5.202 4.665 1.00 2.70 C ATOM 644 C GLY A 105 10.665 -3.838 4.836 1.00 2.11 C ATOM 645 O GLY A 105 11.302 -3.560 5.852 1.00 2.71 O ATOM 0 H GLY A 105 9.290 -5.842 2.821 1.00 1.85 H new ATOM 0 HA2 GLY A 105 8.972 -5.144 4.921 1.00 2.70 H new ATOM 0 HA3 GLY A 105 10.488 -5.905 5.360 1.00 2.70 H new ATOM 649 N GLY A 106 10.492 -2.991 3.836 1.00 1.17 N ATOM 650 CA GLY A 106 11.107 -1.685 3.850 1.00 1.09 C ATOM 651 C GLY A 106 12.086 -1.526 2.707 1.00 1.46 C ATOM 652 O GLY A 106 12.010 -2.254 1.717 1.00 2.04 O ATOM 0 H GLY A 106 9.931 -3.188 3.008 1.00 1.17 H new ATOM 0 HA2 GLY A 106 10.336 -0.917 3.781 1.00 1.09 H new ATOM 0 HA3 GLY A 106 11.624 -1.534 4.798 1.00 1.09 H new ATOM 656 N ALA A 107 13.006 -0.590 2.844 1.00 1.87 N ATOM 657 CA ALA A 107 13.982 -0.333 1.804 1.00 2.61 C ATOM 658 C ALA A 107 15.181 -1.268 1.939 1.00 3.35 C ATOM 659 O ALA A 107 15.714 -1.452 3.033 1.00 3.92 O ATOM 660 CB ALA A 107 14.427 1.120 1.846 1.00 3.42 C ATOM 0 H ALA A 107 13.097 0.006 3.667 1.00 1.87 H new ATOM 0 HA ALA A 107 13.513 -0.525 0.839 1.00 2.61 H new ATOM 0 HB1 ALA A 107 15.160 1.299 1.059 1.00 3.42 H new ATOM 0 HB2 ALA A 107 13.565 1.769 1.693 1.00 3.42 H new ATOM 0 HB3 ALA A 107 14.876 1.335 2.816 1.00 3.42 H new ATOM 666 N PRO A 108 15.597 -1.888 0.826 1.00 3.64 N ATOM 667 CA PRO A 108 16.764 -2.775 0.790 1.00 4.62 C ATOM 668 C PRO A 108 18.022 -2.089 1.307 1.00 5.27 C ATOM 669 O PRO A 108 18.591 -2.564 2.315 1.00 5.78 O ATOM 670 CB PRO A 108 16.912 -3.116 -0.694 1.00 4.83 C ATOM 671 CG PRO A 108 15.552 -2.921 -1.263 1.00 4.05 C ATOM 672 CD PRO A 108 14.948 -1.783 -0.494 1.00 3.34 C ATOM 673 OXT PRO A 108 18.423 -1.059 0.722 1.00 5.53 O ATOM 0 HA PRO A 108 16.631 -3.650 1.427 1.00 4.62 H new ATOM 0 HB2 PRO A 108 17.641 -2.467 -1.179 1.00 4.83 H new ATOM 0 HB3 PRO A 108 17.256 -4.141 -0.833 1.00 4.83 H new ATOM 0 HG2 PRO A 108 15.602 -2.691 -2.327 1.00 4.05 H new ATOM 0 HG3 PRO A 108 14.952 -3.825 -1.160 1.00 4.05 H new ATOM 0 HD2 PRO A 108 15.152 -0.823 -0.968 1.00 3.34 H new ATOM 0 HD3 PRO A 108 13.865 -1.877 -0.419 1.00 3.34 H new TER 681 PRO A 108