USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 454 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 10 MET CE :methyl 174:sc= -0.121 (180deg=-0.161) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 111:sc= -0.175 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 160:sc= -0.0729 USER MOD Single : A 24 ASN : amide:sc= -2.32! C(o=-2.3!,f=-2.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc=-0.00538 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 TYR OH : rot 180:sc= -0.196 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN :FLIP amide:sc= 0 F(o=-0.6,f=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 -5.775 -7.877 3.111 1.00 0.00 N ATOM 67 CA ARG A 8 -6.948 -7.035 2.907 1.00 0.00 C ATOM 68 C ARG A 8 -6.744 -6.097 1.722 1.00 0.00 C ATOM 69 O ARG A 8 -5.638 -5.612 1.484 1.00 0.00 O ATOM 70 CB ARG A 8 -7.244 -6.223 4.169 1.00 0.00 C ATOM 71 CG ARG A 8 -6.214 -5.143 4.454 1.00 0.00 C ATOM 72 CD ARG A 8 -6.542 -4.382 5.730 1.00 0.00 C ATOM 73 NE ARG A 8 -5.675 -3.221 5.913 1.00 0.00 N ATOM 74 CZ ARG A 8 -5.532 -2.586 7.071 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.194 -2.999 8.143 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.725 -1.537 7.158 1.00 0.00 N ATOM 0 HA ARG A 8 -7.797 -7.684 2.693 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.226 -5.760 4.071 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.294 -6.899 5.022 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.226 -5.595 4.543 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.172 -4.448 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.582 -4.057 5.701 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.440 -5.049 6.586 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.151 -2.879 5.108 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.815 -3.806 8.080 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.083 -2.510 9.031 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.214 -1.217 6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.616 -1.050 8.048 1.00 0.00 H new ATOM 90 N ARG A 9 -7.819 -5.846 0.981 1.00 0.00 N ATOM 91 CA ARG A 9 -7.758 -4.967 -0.181 1.00 0.00 C ATOM 92 C ARG A 9 -7.930 -3.508 0.231 1.00 0.00 C ATOM 93 O ARG A 9 -8.976 -3.119 0.748 1.00 0.00 O ATOM 94 CB ARG A 9 -8.836 -5.353 -1.196 1.00 0.00 C ATOM 95 CG ARG A 9 -8.399 -6.437 -2.167 1.00 0.00 C ATOM 96 CD ARG A 9 -9.548 -6.885 -3.056 1.00 0.00 C ATOM 97 NE ARG A 9 -9.892 -5.877 -4.055 1.00 0.00 N ATOM 98 CZ ARG A 9 -10.732 -4.874 -3.828 1.00 0.00 C ATOM 99 NH1 ARG A 9 -11.311 -4.745 -2.642 1.00 0.00 N ATOM 100 NH2 ARG A 9 -10.995 -3.996 -4.789 1.00 0.00 N ATOM 0 H ARG A 9 -8.742 -6.239 1.165 1.00 0.00 H new ATOM 0 HA ARG A 9 -6.777 -5.083 -0.642 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.722 -5.693 -0.660 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.125 -4.467 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -7.583 -6.065 -2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -8.014 -7.291 -1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.278 -7.814 -3.557 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.422 -7.098 -2.440 1.00 0.00 H new ATOM 0 HE ARG A 9 -9.463 -5.947 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.111 -5.417 -1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.956 -3.974 -2.470 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.552 -4.092 -5.703 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.640 -3.226 -4.614 1.00 0.00 H new ATOM 114 N MET A 10 -6.895 -2.707 -0.001 1.00 0.00 N ATOM 115 CA MET A 10 -6.932 -1.291 0.345 1.00 0.00 C ATOM 116 C MET A 10 -7.118 -0.431 -0.901 1.00 0.00 C ATOM 117 O MET A 10 -6.671 -0.794 -1.990 1.00 0.00 O ATOM 118 CB MET A 10 -5.648 -0.888 1.071 1.00 0.00 C ATOM 119 CG MET A 10 -5.304 -1.790 2.245 1.00 0.00 C ATOM 120 SD MET A 10 -4.199 -0.998 3.430 1.00 0.00 S ATOM 121 CE MET A 10 -5.355 0.025 4.338 1.00 0.00 C ATOM 0 H MET A 10 -6.021 -3.014 -0.427 1.00 0.00 H new ATOM 0 HA MET A 10 -7.782 -1.127 1.008 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.821 -0.898 0.361 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.749 0.137 1.428 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.222 -2.086 2.752 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.838 -2.702 1.873 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.842 0.497 5.176 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.756 0.794 3.678 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.171 -0.593 4.713 1.00 0.00 H new ATOM 131 N VAL A 11 -7.780 0.709 -0.735 1.00 0.00 N ATOM 132 CA VAL A 11 -8.023 1.621 -1.846 1.00 0.00 C ATOM 133 C VAL A 11 -7.203 2.897 -1.700 1.00 0.00 C ATOM 134 O VAL A 11 -7.342 3.628 -0.720 1.00 0.00 O ATOM 135 CB VAL A 11 -9.515 1.992 -1.951 1.00 0.00 C ATOM 136 CG1 VAL A 11 -9.997 2.638 -0.661 1.00 0.00 C ATOM 137 CG2 VAL A 11 -9.752 2.913 -3.139 1.00 0.00 C ATOM 0 H VAL A 11 -8.158 1.023 0.159 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.720 1.100 -2.754 1.00 0.00 H new ATOM 0 HB VAL A 11 -10.089 1.079 -2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -11.053 2.893 -0.754 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -9.864 1.941 0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.421 3.543 -0.470 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -10.811 3.165 -3.198 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -9.168 3.825 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -9.447 2.409 -4.056 1.00 0.00 H new ATOM 147 N ALA A 12 -6.347 3.159 -2.682 1.00 0.00 N ATOM 148 CA ALA A 12 -5.505 4.349 -2.665 1.00 0.00 C ATOM 149 C ALA A 12 -6.349 5.618 -2.617 1.00 0.00 C ATOM 150 O ALA A 12 -7.238 5.816 -3.446 1.00 0.00 O ATOM 151 CB ALA A 12 -4.590 4.366 -3.880 1.00 0.00 C ATOM 0 H ALA A 12 -6.218 2.563 -3.500 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.892 4.318 -1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.967 5.260 -3.854 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.954 3.481 -3.869 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.192 4.369 -4.789 1.00 0.00 H new ATOM 157 N LEU A 13 -6.065 6.475 -1.642 1.00 0.00 N ATOM 158 CA LEU A 13 -6.799 7.726 -1.486 1.00 0.00 C ATOM 159 C LEU A 13 -6.229 8.809 -2.396 1.00 0.00 C ATOM 160 O LEU A 13 -6.960 9.671 -2.885 1.00 0.00 O ATOM 161 CB LEU A 13 -6.750 8.191 -0.029 1.00 0.00 C ATOM 162 CG LEU A 13 -7.236 7.183 1.013 1.00 0.00 C ATOM 163 CD1 LEU A 13 -6.797 7.603 2.407 1.00 0.00 C ATOM 164 CD2 LEU A 13 -8.749 7.038 0.950 1.00 0.00 C ATOM 0 H LEU A 13 -5.332 6.326 -0.948 1.00 0.00 H new ATOM 0 HA LEU A 13 -7.836 7.547 -1.770 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.722 8.464 0.210 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.350 9.096 0.063 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.789 6.214 0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -7.152 6.874 3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.709 7.655 2.446 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.215 8.582 2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.077 6.317 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.216 8.003 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.040 6.690 -0.041 1.00 0.00 H new ATOM 176 N TYR A 14 -4.921 8.758 -2.621 1.00 0.00 N ATOM 177 CA TYR A 14 -4.253 9.734 -3.473 1.00 0.00 C ATOM 178 C TYR A 14 -3.076 9.101 -4.209 1.00 0.00 C ATOM 179 O TYR A 14 -2.597 8.031 -3.832 1.00 0.00 O ATOM 180 CB TYR A 14 -3.768 10.922 -2.640 1.00 0.00 C ATOM 181 CG TYR A 14 -4.838 11.516 -1.752 1.00 0.00 C ATOM 182 CD1 TYR A 14 -5.086 10.998 -0.487 1.00 0.00 C ATOM 183 CD2 TYR A 14 -5.601 12.596 -2.178 1.00 0.00 C ATOM 184 CE1 TYR A 14 -6.064 11.537 0.327 1.00 0.00 C ATOM 185 CE2 TYR A 14 -6.579 13.143 -1.370 1.00 0.00 C ATOM 186 CZ TYR A 14 -6.807 12.609 -0.119 1.00 0.00 C ATOM 187 OH TYR A 14 -7.781 13.150 0.689 1.00 0.00 O ATOM 0 H TYR A 14 -4.302 8.051 -2.225 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.973 10.086 -4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.930 10.603 -2.021 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.393 11.696 -3.310 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.504 10.159 -0.134 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.427 13.015 -3.158 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.245 11.121 1.307 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.162 13.984 -1.716 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.211 13.899 0.226 1.00 0.00 H new ATOM 197 N ASP A 15 -2.615 9.769 -5.260 1.00 0.00 N ATOM 198 CA ASP A 15 -1.493 9.274 -6.049 1.00 0.00 C ATOM 199 C ASP A 15 -0.209 9.272 -5.226 1.00 0.00 C ATOM 200 O ASP A 15 0.131 10.266 -4.584 1.00 0.00 O ATOM 201 CB ASP A 15 -1.308 10.129 -7.304 1.00 0.00 C ATOM 202 CG ASP A 15 0.140 10.199 -7.748 1.00 0.00 C ATOM 203 OD1 ASP A 15 0.802 9.141 -7.784 1.00 0.00 O ATOM 204 OD2 ASP A 15 0.611 11.312 -8.061 1.00 0.00 O ATOM 0 H ASP A 15 -3.001 10.655 -5.586 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.714 8.249 -6.346 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.913 9.719 -8.112 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.675 11.137 -7.111 1.00 0.00 H new ATOM 209 N TYR A 16 0.500 8.149 -5.249 1.00 0.00 N ATOM 210 CA TYR A 16 1.745 8.015 -4.502 1.00 0.00 C ATOM 211 C TYR A 16 2.940 7.931 -5.446 1.00 0.00 C ATOM 212 O TYR A 16 2.816 7.481 -6.585 1.00 0.00 O ATOM 213 CB TYR A 16 1.698 6.774 -3.609 1.00 0.00 C ATOM 214 CG TYR A 16 3.019 6.455 -2.946 1.00 0.00 C ATOM 215 CD1 TYR A 16 3.519 7.256 -1.928 1.00 0.00 C ATOM 216 CD2 TYR A 16 3.767 5.352 -3.340 1.00 0.00 C ATOM 217 CE1 TYR A 16 4.726 6.969 -1.320 1.00 0.00 C ATOM 218 CE2 TYR A 16 4.974 5.056 -2.736 1.00 0.00 C ATOM 219 CZ TYR A 16 5.450 5.867 -1.727 1.00 0.00 C ATOM 220 OH TYR A 16 6.652 5.577 -1.125 1.00 0.00 O ATOM 0 H TYR A 16 0.234 7.318 -5.777 1.00 0.00 H new ATOM 0 HA TYR A 16 1.861 8.900 -3.876 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.940 6.919 -2.839 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.385 5.918 -4.207 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.955 8.119 -1.606 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.399 4.716 -4.131 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.101 7.604 -0.531 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.542 4.194 -3.052 1.00 0.00 H new ATOM 0 HH TYR A 16 6.561 4.763 -0.588 1.00 0.00 H new ATOM 230 N ASP A 17 4.099 8.367 -4.963 1.00 0.00 N ATOM 231 CA ASP A 17 5.318 8.340 -5.762 1.00 0.00 C ATOM 232 C ASP A 17 6.552 8.265 -4.868 1.00 0.00 C ATOM 233 O ASP A 17 6.955 9.245 -4.240 1.00 0.00 O ATOM 234 CB ASP A 17 5.396 9.579 -6.655 1.00 0.00 C ATOM 235 CG ASP A 17 4.755 9.357 -8.011 1.00 0.00 C ATOM 236 OD1 ASP A 17 3.535 9.591 -8.136 1.00 0.00 O ATOM 237 OD2 ASP A 17 5.473 8.946 -8.947 1.00 0.00 O ATOM 0 H ASP A 17 4.219 8.743 -4.022 1.00 0.00 H new ATOM 0 HA ASP A 17 5.291 7.450 -6.390 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.904 10.414 -6.156 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.440 9.860 -6.792 1.00 0.00 H new ATOM 242 N PRO A 18 7.167 7.075 -4.806 1.00 0.00 N ATOM 243 CA PRO A 18 8.363 6.843 -3.991 1.00 0.00 C ATOM 244 C PRO A 18 9.590 7.558 -4.546 1.00 0.00 C ATOM 245 O PRO A 18 10.693 7.418 -4.018 1.00 0.00 O ATOM 246 CB PRO A 18 8.551 5.325 -4.061 1.00 0.00 C ATOM 247 CG PRO A 18 7.898 4.921 -5.337 1.00 0.00 C ATOM 248 CD PRO A 18 6.742 5.863 -5.528 1.00 0.00 C ATOM 0 HA PRO A 18 8.246 7.225 -2.977 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.607 5.056 -4.054 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.091 4.829 -3.206 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.597 4.987 -6.171 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.555 3.887 -5.290 1.00 0.00 H new ATOM 0 HD2 PRO A 18 6.560 6.067 -6.583 1.00 0.00 H new ATOM 0 HD3 PRO A 18 5.818 5.454 -5.118 1.00 0.00 H new ATOM 256 N ARG A 19 9.391 8.324 -5.613 1.00 0.00 N ATOM 257 CA ARG A 19 10.482 9.060 -6.240 1.00 0.00 C ATOM 258 C ARG A 19 10.568 10.480 -5.687 1.00 0.00 C ATOM 259 O ARG A 19 11.657 11.034 -5.543 1.00 0.00 O ATOM 260 CB ARG A 19 10.291 9.104 -7.757 1.00 0.00 C ATOM 261 CG ARG A 19 10.424 7.746 -8.427 1.00 0.00 C ATOM 262 CD ARG A 19 10.970 7.872 -9.840 1.00 0.00 C ATOM 263 NE ARG A 19 11.149 6.570 -10.477 1.00 0.00 N ATOM 264 CZ ARG A 19 11.841 6.388 -11.596 1.00 0.00 C ATOM 265 NH1 ARG A 19 12.416 7.420 -12.199 1.00 0.00 N ATOM 266 NH2 ARG A 19 11.959 5.173 -12.114 1.00 0.00 N ATOM 0 H ARG A 19 8.484 8.451 -6.062 1.00 0.00 H new ATOM 0 HA ARG A 19 11.414 8.542 -6.013 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.306 9.514 -7.979 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.025 9.786 -8.188 1.00 0.00 H new ATOM 0 HG2 ARG A 19 11.084 7.111 -7.836 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.451 7.256 -8.454 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.290 8.478 -10.439 1.00 0.00 H new ATOM 0 HD3 ARG A 19 11.925 8.397 -9.814 1.00 0.00 H new ATOM 0 HE ARG A 19 10.719 5.756 -10.038 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.327 8.356 -11.803 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.947 7.278 -13.058 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.518 4.377 -11.653 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.491 5.034 -12.973 1.00 0.00 H new ATOM 280 N GLU A 20 9.413 11.061 -5.379 1.00 0.00 N ATOM 281 CA GLU A 20 9.359 12.416 -4.843 1.00 0.00 C ATOM 282 C GLU A 20 8.962 12.403 -3.370 1.00 0.00 C ATOM 283 O GLU A 20 9.578 13.076 -2.544 1.00 0.00 O ATOM 284 CB GLU A 20 8.368 13.265 -5.642 1.00 0.00 C ATOM 285 CG GLU A 20 8.853 13.613 -7.040 1.00 0.00 C ATOM 286 CD GLU A 20 9.893 14.716 -7.039 1.00 0.00 C ATOM 287 OE1 GLU A 20 11.067 14.424 -6.728 1.00 0.00 O ATOM 288 OE2 GLU A 20 9.534 15.871 -7.349 1.00 0.00 O ATOM 0 H GLU A 20 8.503 10.615 -5.491 1.00 0.00 H new ATOM 0 HA GLU A 20 10.354 12.853 -4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.422 12.729 -5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.169 14.187 -5.096 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.274 12.722 -7.507 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.003 13.921 -7.649 1.00 0.00 H new ATOM 295 N SER A 21 7.928 11.632 -3.049 1.00 0.00 N ATOM 296 CA SER A 21 7.445 11.534 -1.676 1.00 0.00 C ATOM 297 C SER A 21 8.508 10.924 -0.768 1.00 0.00 C ATOM 298 O SER A 21 8.957 11.553 0.190 1.00 0.00 O ATOM 299 CB SER A 21 6.167 10.693 -1.622 1.00 0.00 C ATOM 300 OG SER A 21 5.372 11.046 -0.503 1.00 0.00 O ATOM 0 H SER A 21 7.409 11.066 -3.720 1.00 0.00 H new ATOM 0 HA SER A 21 7.225 12.541 -1.321 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.595 10.836 -2.539 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.426 9.635 -1.569 1.00 0.00 H new ATOM 0 HG SER A 21 4.561 10.496 -0.492 1.00 0.00 H new ATOM 306 N SER A 22 8.906 9.694 -1.078 1.00 0.00 N ATOM 307 CA SER A 22 9.914 8.996 -0.288 1.00 0.00 C ATOM 308 C SER A 22 11.289 9.628 -0.480 1.00 0.00 C ATOM 309 O SER A 22 11.618 10.149 -1.546 1.00 0.00 O ATOM 310 CB SER A 22 9.962 7.517 -0.677 1.00 0.00 C ATOM 311 OG SER A 22 11.236 6.959 -0.406 1.00 0.00 O ATOM 0 H SER A 22 8.546 9.161 -1.870 1.00 0.00 H new ATOM 0 HA SER A 22 9.638 9.080 0.763 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.197 6.968 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 22 9.732 7.409 -1.737 1.00 0.00 H new ATOM 0 HG SER A 22 11.161 5.983 -0.352 1.00 0.00 H new ATOM 317 N PRO A 23 12.113 9.583 0.577 1.00 0.00 N ATOM 318 CA PRO A 23 13.466 10.147 0.551 1.00 0.00 C ATOM 319 C PRO A 23 14.409 9.348 -0.342 1.00 0.00 C ATOM 320 O PRO A 23 15.619 9.568 -0.336 1.00 0.00 O ATOM 321 CB PRO A 23 13.913 10.062 2.013 1.00 0.00 C ATOM 322 CG PRO A 23 13.112 8.948 2.591 1.00 0.00 C ATOM 323 CD PRO A 23 11.787 8.978 1.880 1.00 0.00 C ATOM 0 HA PRO A 23 13.479 11.159 0.145 1.00 0.00 H new ATOM 0 HB2 PRO A 23 14.982 9.862 2.089 1.00 0.00 H new ATOM 0 HB3 PRO A 23 13.726 10.998 2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 23 13.612 7.991 2.444 1.00 0.00 H new ATOM 0 HG3 PRO A 23 12.981 9.078 3.665 1.00 0.00 H new ATOM 0 HD2 PRO A 23 11.370 7.978 1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 23 11.052 9.570 2.425 1.00 0.00 H new ATOM 331 N ASN A 24 13.846 8.419 -1.108 1.00 0.00 N ATOM 332 CA ASN A 24 14.638 7.587 -2.007 1.00 0.00 C ATOM 333 C ASN A 24 15.405 6.522 -1.228 1.00 0.00 C ATOM 334 O ASN A 24 16.600 6.319 -1.444 1.00 0.00 O ATOM 335 CB ASN A 24 15.615 8.451 -2.807 1.00 0.00 C ATOM 336 CG ASN A 24 15.085 9.851 -3.048 1.00 0.00 C ATOM 337 OD1 ASN A 24 13.954 10.029 -3.502 1.00 0.00 O ATOM 338 ND2 ASN A 24 15.902 10.853 -2.746 1.00 0.00 N ATOM 0 H ASN A 24 12.845 8.223 -1.124 1.00 0.00 H new ATOM 0 HA ASN A 24 13.956 7.088 -2.696 1.00 0.00 H new ATOM 0 HB2 ASN A 24 16.563 8.511 -2.273 1.00 0.00 H new ATOM 0 HB3 ASN A 24 15.818 7.973 -3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 24 15.601 11.817 -2.888 1.00 0.00 H new ATOM 0 HD22 ASN A 24 16.831 10.659 -2.372 1.00 0.00 H new ATOM 345 N VAL A 25 14.708 5.843 -0.322 1.00 0.00 N ATOM 346 CA VAL A 25 15.321 4.797 0.488 1.00 0.00 C ATOM 347 C VAL A 25 14.933 3.412 -0.018 1.00 0.00 C ATOM 348 O VAL A 25 13.937 2.836 0.422 1.00 0.00 O ATOM 349 CB VAL A 25 14.916 4.924 1.968 1.00 0.00 C ATOM 350 CG1 VAL A 25 15.612 6.113 2.612 1.00 0.00 C ATOM 351 CG2 VAL A 25 13.406 5.045 2.099 1.00 0.00 C ATOM 0 H VAL A 25 13.718 5.999 -0.131 1.00 0.00 H new ATOM 0 HA VAL A 25 16.400 4.922 0.403 1.00 0.00 H new ATOM 0 HB VAL A 25 15.232 4.021 2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 25 15.313 6.187 3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 25 16.692 5.979 2.552 1.00 0.00 H new ATOM 0 HG13 VAL A 25 15.330 7.027 2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 25 13.138 5.134 3.152 1.00 0.00 H new ATOM 0 HG22 VAL A 25 13.064 5.929 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.932 4.159 1.678 1.00 0.00 H new ATOM 361 N ASP A 26 15.725 2.882 -0.943 1.00 0.00 N ATOM 362 CA ASP A 26 15.466 1.563 -1.507 1.00 0.00 C ATOM 363 C ASP A 26 14.106 1.525 -2.197 1.00 0.00 C ATOM 364 O ASP A 26 13.434 0.494 -2.212 1.00 0.00 O ATOM 365 CB ASP A 26 15.526 0.496 -0.414 1.00 0.00 C ATOM 366 CG ASP A 26 16.922 -0.066 -0.230 1.00 0.00 C ATOM 367 OD1 ASP A 26 17.767 0.628 0.375 1.00 0.00 O ATOM 368 OD2 ASP A 26 17.170 -1.200 -0.689 1.00 0.00 O ATOM 0 H ASP A 26 16.552 3.346 -1.318 1.00 0.00 H new ATOM 0 HA ASP A 26 16.237 1.355 -2.249 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.183 0.925 0.528 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.841 -0.314 -0.663 1.00 0.00 H new ATOM 373 N VAL A 27 13.705 2.657 -2.767 1.00 0.00 N ATOM 374 CA VAL A 27 12.425 2.754 -3.459 1.00 0.00 C ATOM 375 C VAL A 27 12.263 1.628 -4.474 1.00 0.00 C ATOM 376 O VAL A 27 11.145 1.266 -4.839 1.00 0.00 O ATOM 377 CB VAL A 27 12.278 4.106 -4.182 1.00 0.00 C ATOM 378 CG1 VAL A 27 12.379 5.256 -3.190 1.00 0.00 C ATOM 379 CG2 VAL A 27 13.327 4.242 -5.276 1.00 0.00 C ATOM 0 H VAL A 27 14.248 3.520 -2.763 1.00 0.00 H new ATOM 0 HA VAL A 27 11.648 2.670 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 27 11.293 4.144 -4.647 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.273 6.203 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.588 5.165 -2.446 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.349 5.224 -2.694 1.00 0.00 H new ATOM 0 HG21 VAL A 27 13.208 5.203 -5.776 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.322 4.183 -4.835 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.203 3.438 -6.001 1.00 0.00 H new ATOM 389 N GLU A 28 13.386 1.078 -4.925 1.00 0.00 N ATOM 390 CA GLU A 28 13.367 -0.008 -5.898 1.00 0.00 C ATOM 391 C GLU A 28 12.350 -1.075 -5.503 1.00 0.00 C ATOM 392 O GLU A 28 11.852 -1.816 -6.349 1.00 0.00 O ATOM 393 CB GLU A 28 14.757 -0.634 -6.024 1.00 0.00 C ATOM 394 CG GLU A 28 15.768 0.264 -6.718 1.00 0.00 C ATOM 395 CD GLU A 28 16.885 -0.519 -7.381 1.00 0.00 C ATOM 396 OE1 GLU A 28 16.668 -1.029 -8.500 1.00 0.00 O ATOM 397 OE2 GLU A 28 17.975 -0.622 -6.781 1.00 0.00 O ATOM 0 H GLU A 28 14.320 1.366 -4.632 1.00 0.00 H new ATOM 0 HA GLU A 28 13.075 0.408 -6.862 1.00 0.00 H new ATOM 0 HB2 GLU A 28 15.126 -0.882 -5.029 1.00 0.00 H new ATOM 0 HB3 GLU A 28 14.676 -1.570 -6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 28 15.257 0.868 -7.468 1.00 0.00 H new ATOM 0 HG3 GLU A 28 16.195 0.954 -5.990 1.00 0.00 H new ATOM 404 N ALA A 29 12.049 -1.147 -4.210 1.00 0.00 N ATOM 405 CA ALA A 29 11.091 -2.122 -3.702 1.00 0.00 C ATOM 406 C ALA A 29 9.716 -1.492 -3.511 1.00 0.00 C ATOM 407 O ALA A 29 8.692 -2.146 -3.705 1.00 0.00 O ATOM 408 CB ALA A 29 11.589 -2.716 -2.393 1.00 0.00 C ATOM 0 H ALA A 29 12.455 -0.542 -3.496 1.00 0.00 H new ATOM 0 HA ALA A 29 10.996 -2.920 -4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 29 10.865 -3.442 -2.024 1.00 0.00 H new ATOM 0 HB2 ALA A 29 12.546 -3.210 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.713 -1.922 -1.657 1.00 0.00 H new ATOM 414 N GLU A 30 9.701 -0.219 -3.129 1.00 0.00 N ATOM 415 CA GLU A 30 8.449 0.498 -2.911 1.00 0.00 C ATOM 416 C GLU A 30 7.519 0.346 -4.110 1.00 0.00 C ATOM 417 O GLU A 30 7.970 0.145 -5.239 1.00 0.00 O ATOM 418 CB GLU A 30 8.724 1.980 -2.648 1.00 0.00 C ATOM 419 CG GLU A 30 9.004 2.298 -1.189 1.00 0.00 C ATOM 420 CD GLU A 30 9.001 3.788 -0.906 1.00 0.00 C ATOM 421 OE1 GLU A 30 9.625 4.540 -1.683 1.00 0.00 O ATOM 422 OE2 GLU A 30 8.374 4.201 0.092 1.00 0.00 O ATOM 0 H GLU A 30 10.540 0.337 -2.964 1.00 0.00 H new ATOM 0 HA GLU A 30 7.960 0.066 -2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.577 2.295 -3.250 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.866 2.565 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.254 1.812 -0.565 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.971 1.881 -0.909 1.00 0.00 H new ATOM 429 N LEU A 31 6.218 0.443 -3.859 1.00 0.00 N ATOM 430 CA LEU A 31 5.222 0.316 -4.917 1.00 0.00 C ATOM 431 C LEU A 31 4.700 1.685 -5.340 1.00 0.00 C ATOM 432 O LEU A 31 4.449 2.552 -4.503 1.00 0.00 O ATOM 433 CB LEU A 31 4.061 -0.563 -4.449 1.00 0.00 C ATOM 434 CG LEU A 31 4.245 -2.070 -4.627 1.00 0.00 C ATOM 435 CD1 LEU A 31 2.996 -2.817 -4.188 1.00 0.00 C ATOM 436 CD2 LEU A 31 4.584 -2.399 -6.074 1.00 0.00 C ATOM 0 H LEU A 31 5.828 0.609 -2.931 1.00 0.00 H new ATOM 0 HA LEU A 31 5.700 -0.152 -5.778 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.882 -0.361 -3.393 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.163 -0.261 -4.988 1.00 0.00 H new ATOM 0 HG LEU A 31 5.075 -2.391 -3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.147 -3.888 -4.322 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.797 -2.607 -3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.147 -2.492 -4.790 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.711 -3.476 -6.182 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.775 -2.062 -6.723 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.508 -1.894 -6.355 1.00 0.00 H new ATOM 448 N THR A 32 4.538 1.873 -6.647 1.00 0.00 N ATOM 449 CA THR A 32 4.045 3.136 -7.182 1.00 0.00 C ATOM 450 C THR A 32 2.623 2.991 -7.711 1.00 0.00 C ATOM 451 O THR A 32 2.412 2.540 -8.837 1.00 0.00 O ATOM 452 CB THR A 32 4.951 3.659 -8.312 1.00 0.00 C ATOM 453 OG1 THR A 32 6.327 3.495 -7.953 1.00 0.00 O ATOM 454 CG2 THR A 32 4.667 5.126 -8.598 1.00 0.00 C ATOM 0 H THR A 32 4.741 1.166 -7.354 1.00 0.00 H new ATOM 0 HA THR A 32 4.052 3.852 -6.360 1.00 0.00 H new ATOM 0 HB THR A 32 4.740 3.082 -9.213 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.896 3.828 -8.678 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.319 5.473 -9.400 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.626 5.243 -8.900 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.852 5.714 -7.699 1.00 0.00 H new ATOM 462 N PHE A 33 1.649 3.376 -6.893 1.00 0.00 N ATOM 463 CA PHE A 33 0.246 3.288 -7.279 1.00 0.00 C ATOM 464 C PHE A 33 -0.353 4.678 -7.472 1.00 0.00 C ATOM 465 O PHE A 33 0.327 5.689 -7.293 1.00 0.00 O ATOM 466 CB PHE A 33 -0.549 2.520 -6.221 1.00 0.00 C ATOM 467 CG PHE A 33 -0.243 2.947 -4.814 1.00 0.00 C ATOM 468 CD1 PHE A 33 0.904 2.503 -4.176 1.00 0.00 C ATOM 469 CD2 PHE A 33 -1.102 3.791 -4.129 1.00 0.00 C ATOM 470 CE1 PHE A 33 1.190 2.894 -2.881 1.00 0.00 C ATOM 471 CE2 PHE A 33 -0.821 4.186 -2.835 1.00 0.00 C ATOM 472 CZ PHE A 33 0.325 3.736 -2.210 1.00 0.00 C ATOM 0 H PHE A 33 1.806 3.752 -5.958 1.00 0.00 H new ATOM 0 HA PHE A 33 0.189 2.752 -8.226 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.614 2.655 -6.410 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.340 1.455 -6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.583 1.844 -4.696 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -2.001 4.144 -4.612 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.088 2.542 -2.395 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -1.497 4.846 -2.313 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.545 4.042 -1.198 1.00 0.00 H new ATOM 482 N CYS A 34 -1.629 4.720 -7.839 1.00 0.00 N ATOM 483 CA CYS A 34 -2.320 5.986 -8.058 1.00 0.00 C ATOM 484 C CYS A 34 -3.637 6.026 -7.290 1.00 0.00 C ATOM 485 O CYS A 34 -4.009 5.061 -6.621 1.00 0.00 O ATOM 486 CB CYS A 34 -2.579 6.198 -9.551 1.00 0.00 C ATOM 487 SG CYS A 34 -1.220 7.004 -10.429 1.00 0.00 S ATOM 0 H CYS A 34 -2.206 3.893 -7.991 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.681 6.789 -7.690 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.775 5.232 -10.016 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.481 6.798 -9.671 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.532 7.137 -11.684 1.00 0.00 H new ATOM 493 N THR A 35 -4.340 7.151 -7.389 1.00 0.00 N ATOM 494 CA THR A 35 -5.614 7.319 -6.702 1.00 0.00 C ATOM 495 C THR A 35 -6.608 6.240 -7.117 1.00 0.00 C ATOM 496 O THR A 35 -6.887 6.061 -8.301 1.00 0.00 O ATOM 497 CB THR A 35 -6.227 8.703 -6.986 1.00 0.00 C ATOM 498 OG1 THR A 35 -5.264 9.729 -6.721 1.00 0.00 O ATOM 499 CG2 THR A 35 -7.466 8.931 -6.133 1.00 0.00 C ATOM 0 H THR A 35 -4.048 7.959 -7.939 1.00 0.00 H new ATOM 0 HA THR A 35 -5.412 7.232 -5.634 1.00 0.00 H new ATOM 0 HB THR A 35 -6.516 8.739 -8.036 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.661 10.606 -6.906 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.882 9.915 -6.351 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.209 8.165 -6.358 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.197 8.876 -5.078 1.00 0.00 H new ATOM 507 N GLY A 36 -7.142 5.523 -6.132 1.00 0.00 N ATOM 508 CA GLY A 36 -8.101 4.471 -6.415 1.00 0.00 C ATOM 509 C GLY A 36 -7.453 3.104 -6.499 1.00 0.00 C ATOM 510 O GLY A 36 -7.955 2.135 -5.929 1.00 0.00 O ATOM 0 H GLY A 36 -6.927 5.652 -5.143 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -8.865 4.461 -5.637 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.607 4.688 -7.356 1.00 0.00 H new ATOM 514 N ASP A 37 -6.335 3.023 -7.212 1.00 0.00 N ATOM 515 CA ASP A 37 -5.617 1.763 -7.369 1.00 0.00 C ATOM 516 C ASP A 37 -5.692 0.932 -6.092 1.00 0.00 C ATOM 517 O ASP A 37 -5.260 1.373 -5.027 1.00 0.00 O ATOM 518 CB ASP A 37 -4.156 2.026 -7.736 1.00 0.00 C ATOM 519 CG ASP A 37 -4.007 2.648 -9.111 1.00 0.00 C ATOM 520 OD1 ASP A 37 -4.938 3.359 -9.545 1.00 0.00 O ATOM 521 OD2 ASP A 37 -2.959 2.425 -9.752 1.00 0.00 O ATOM 0 H ASP A 37 -5.906 3.815 -7.691 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.090 1.202 -8.175 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.711 2.686 -6.992 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.602 1.088 -7.703 1.00 0.00 H new ATOM 526 N ILE A 38 -6.245 -0.271 -6.206 1.00 0.00 N ATOM 527 CA ILE A 38 -6.376 -1.163 -5.061 1.00 0.00 C ATOM 528 C ILE A 38 -5.089 -1.944 -4.822 1.00 0.00 C ATOM 529 O ILE A 38 -4.396 -2.322 -5.767 1.00 0.00 O ATOM 530 CB ILE A 38 -7.539 -2.155 -5.251 1.00 0.00 C ATOM 531 CG1 ILE A 38 -8.846 -1.401 -5.505 1.00 0.00 C ATOM 532 CG2 ILE A 38 -7.669 -3.057 -4.033 1.00 0.00 C ATOM 533 CD1 ILE A 38 -9.296 -0.561 -4.331 1.00 0.00 C ATOM 0 H ILE A 38 -6.609 -0.650 -7.080 1.00 0.00 H new ATOM 0 HA ILE A 38 -6.583 -0.536 -4.194 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.327 -2.778 -6.120 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.721 -0.757 -6.376 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.629 -2.119 -5.749 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.495 -3.753 -4.182 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -6.744 -3.617 -3.894 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.861 -2.449 -3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.228 -0.055 -4.582 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.453 -1.202 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.531 0.181 -4.100 1.00 0.00 H new ATOM 545 N ILE A 39 -4.776 -2.184 -3.554 1.00 0.00 N ATOM 546 CA ILE A 39 -3.573 -2.924 -3.191 1.00 0.00 C ATOM 547 C ILE A 39 -3.837 -3.862 -2.018 1.00 0.00 C ATOM 548 O ILE A 39 -4.369 -3.450 -0.986 1.00 0.00 O ATOM 549 CB ILE A 39 -2.417 -1.974 -2.824 1.00 0.00 C ATOM 550 CG1 ILE A 39 -2.039 -1.109 -4.028 1.00 0.00 C ATOM 551 CG2 ILE A 39 -1.215 -2.768 -2.336 1.00 0.00 C ATOM 552 CD1 ILE A 39 -1.485 0.247 -3.647 1.00 0.00 C ATOM 0 H ILE A 39 -5.338 -1.877 -2.760 1.00 0.00 H new ATOM 0 HA ILE A 39 -3.288 -3.510 -4.065 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.745 -1.318 -2.018 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -1.300 -1.639 -4.628 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.919 -0.970 -4.656 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.406 -2.083 -2.080 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.494 -3.345 -1.455 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.882 -3.445 -3.123 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -1.239 0.806 -4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.231 0.796 -3.072 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.586 0.117 -3.044 1.00 0.00 H new ATOM 564 N THR A 40 -3.461 -5.126 -2.181 1.00 0.00 N ATOM 565 CA THR A 40 -3.656 -6.123 -1.136 1.00 0.00 C ATOM 566 C THR A 40 -2.481 -6.139 -0.165 1.00 0.00 C ATOM 567 O THR A 40 -1.375 -6.546 -0.520 1.00 0.00 O ATOM 568 CB THR A 40 -3.836 -7.533 -1.731 1.00 0.00 C ATOM 569 OG1 THR A 40 -4.924 -7.537 -2.662 1.00 0.00 O ATOM 570 CG2 THR A 40 -4.097 -8.554 -0.634 1.00 0.00 C ATOM 0 H THR A 40 -3.019 -5.484 -3.028 1.00 0.00 H new ATOM 0 HA THR A 40 -4.563 -5.845 -0.599 1.00 0.00 H new ATOM 0 HB THR A 40 -2.916 -7.805 -2.248 1.00 0.00 H new ATOM 0 HG1 THR A 40 -5.031 -8.436 -3.037 1.00 0.00 H new ATOM 0 HG21 THR A 40 -4.221 -9.542 -1.078 1.00 0.00 H new ATOM 0 HG22 THR A 40 -3.254 -8.570 0.057 1.00 0.00 H new ATOM 0 HG23 THR A 40 -5.004 -8.283 -0.093 1.00 0.00 H new ATOM 578 N VAL A 41 -2.728 -5.694 1.063 1.00 0.00 N ATOM 579 CA VAL A 41 -1.690 -5.659 2.086 1.00 0.00 C ATOM 580 C VAL A 41 -1.701 -6.933 2.923 1.00 0.00 C ATOM 581 O VAL A 41 -2.757 -7.511 3.181 1.00 0.00 O ATOM 582 CB VAL A 41 -1.862 -4.445 3.018 1.00 0.00 C ATOM 583 CG1 VAL A 41 -1.723 -3.147 2.236 1.00 0.00 C ATOM 584 CG2 VAL A 41 -3.204 -4.506 3.731 1.00 0.00 C ATOM 0 H VAL A 41 -3.638 -5.353 1.373 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.735 -5.577 1.566 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.075 -4.474 3.771 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.848 -2.300 2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.735 -3.103 1.777 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.486 -3.107 1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -3.308 -3.640 4.385 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.008 -4.503 2.995 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.259 -5.418 4.325 1.00 0.00 H new ATOM 594 N PHE A 42 -0.517 -7.367 3.345 1.00 0.00 N ATOM 595 CA PHE A 42 -0.389 -8.574 4.154 1.00 0.00 C ATOM 596 C PHE A 42 0.342 -8.279 5.460 1.00 0.00 C ATOM 597 O PHE A 42 1.442 -7.727 5.457 1.00 0.00 O ATOM 598 CB PHE A 42 0.355 -9.659 3.373 1.00 0.00 C ATOM 599 CG PHE A 42 -0.259 -9.964 2.037 1.00 0.00 C ATOM 600 CD1 PHE A 42 -1.449 -10.670 1.952 1.00 0.00 C ATOM 601 CD2 PHE A 42 0.352 -9.545 0.866 1.00 0.00 C ATOM 602 CE1 PHE A 42 -2.015 -10.954 0.723 1.00 0.00 C ATOM 603 CE2 PHE A 42 -0.210 -9.825 -0.365 1.00 0.00 C ATOM 604 CZ PHE A 42 -1.396 -10.530 -0.436 1.00 0.00 C ATOM 0 H PHE A 42 0.367 -6.901 3.140 1.00 0.00 H new ATOM 0 HA PHE A 42 -1.391 -8.930 4.393 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.388 -9.345 3.226 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.381 -10.571 3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.939 -11.002 2.855 1.00 0.00 H new ATOM 0 HD2 PHE A 42 1.279 -8.993 0.916 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.941 -11.507 0.670 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.277 -9.493 -1.270 1.00 0.00 H new ATOM 0 HZ PHE A 42 -1.838 -10.749 -1.397 1.00 0.00 H new ATOM 614 N GLY A 43 -0.279 -8.650 6.576 1.00 0.00 N ATOM 615 CA GLY A 43 0.327 -8.416 7.874 1.00 0.00 C ATOM 616 C GLY A 43 0.157 -6.985 8.344 1.00 0.00 C ATOM 617 O GLY A 43 -0.288 -6.125 7.585 1.00 0.00 O ATOM 0 H GLY A 43 -1.190 -9.108 6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.117 -9.091 8.606 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.389 -8.655 7.824 1.00 0.00 H new ATOM 621 N GLU A 44 0.511 -6.730 9.600 1.00 0.00 N ATOM 622 CA GLU A 44 0.393 -5.394 10.170 1.00 0.00 C ATOM 623 C GLU A 44 1.535 -4.498 9.699 1.00 0.00 C ATOM 624 O GLU A 44 2.472 -4.961 9.047 1.00 0.00 O ATOM 625 CB GLU A 44 0.383 -5.466 11.698 1.00 0.00 C ATOM 626 CG GLU A 44 1.741 -5.783 12.301 1.00 0.00 C ATOM 627 CD GLU A 44 1.695 -5.902 13.812 1.00 0.00 C ATOM 628 OE1 GLU A 44 0.704 -6.454 14.333 1.00 0.00 O ATOM 629 OE2 GLU A 44 2.650 -5.443 14.473 1.00 0.00 O ATOM 0 H GLU A 44 0.882 -7.431 10.241 1.00 0.00 H new ATOM 0 HA GLU A 44 -0.548 -4.963 9.828 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.031 -4.514 12.096 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.332 -6.227 12.013 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.113 -6.716 11.878 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.449 -5.002 12.023 1.00 0.00 H new ATOM 636 N ILE A 45 1.450 -3.215 10.033 1.00 0.00 N ATOM 637 CA ILE A 45 2.476 -2.255 9.646 1.00 0.00 C ATOM 638 C ILE A 45 3.849 -2.683 10.153 1.00 0.00 C ATOM 639 O ILE A 45 3.965 -3.310 11.207 1.00 0.00 O ATOM 640 CB ILE A 45 2.160 -0.846 10.181 1.00 0.00 C ATOM 641 CG1 ILE A 45 0.824 -0.352 9.621 1.00 0.00 C ATOM 642 CG2 ILE A 45 3.280 0.120 9.823 1.00 0.00 C ATOM 643 CD1 ILE A 45 0.315 0.903 10.293 1.00 0.00 C ATOM 0 H ILE A 45 0.681 -2.816 10.571 1.00 0.00 H new ATOM 0 HA ILE A 45 2.486 -2.227 8.556 1.00 0.00 H new ATOM 0 HB ILE A 45 2.082 -0.895 11.267 1.00 0.00 H new ATOM 0 HG12 ILE A 45 0.934 -0.164 8.553 1.00 0.00 H new ATOM 0 HG13 ILE A 45 0.079 -1.141 9.730 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.042 1.112 10.208 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.214 -0.226 10.265 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.387 0.168 8.739 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -0.635 1.195 9.846 1.00 0.00 H new ATOM 0 HD12 ILE A 45 0.172 0.714 11.357 1.00 0.00 H new ATOM 0 HD13 ILE A 45 1.040 1.706 10.161 1.00 0.00 H new ATOM 655 N ASP A 46 4.886 -2.340 9.398 1.00 0.00 N ATOM 656 CA ASP A 46 6.253 -2.686 9.772 1.00 0.00 C ATOM 657 C ASP A 46 6.787 -1.723 10.829 1.00 0.00 C ATOM 658 O ASP A 46 6.094 -0.793 11.240 1.00 0.00 O ATOM 659 CB ASP A 46 7.161 -2.667 8.542 1.00 0.00 C ATOM 660 CG ASP A 46 6.639 -3.548 7.424 1.00 0.00 C ATOM 661 OD1 ASP A 46 6.602 -4.782 7.609 1.00 0.00 O ATOM 662 OD2 ASP A 46 6.268 -3.002 6.363 1.00 0.00 O ATOM 0 H ASP A 46 4.807 -1.822 8.523 1.00 0.00 H new ATOM 0 HA ASP A 46 6.245 -3.692 10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.256 -1.643 8.180 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.160 -2.999 8.826 1.00 0.00 H new ATOM 667 N GLU A 47 8.021 -1.956 11.264 1.00 0.00 N ATOM 668 CA GLU A 47 8.646 -1.110 12.274 1.00 0.00 C ATOM 669 C GLU A 47 8.756 0.331 11.784 1.00 0.00 C ATOM 670 O GLU A 47 8.640 1.275 12.567 1.00 0.00 O ATOM 671 CB GLU A 47 10.034 -1.646 12.632 1.00 0.00 C ATOM 672 CG GLU A 47 10.957 -1.793 11.434 1.00 0.00 C ATOM 673 CD GLU A 47 12.389 -2.091 11.834 1.00 0.00 C ATOM 674 OE1 GLU A 47 13.047 -1.191 12.396 1.00 0.00 O ATOM 675 OE2 GLU A 47 12.852 -3.224 11.585 1.00 0.00 O ATOM 0 H GLU A 47 8.607 -2.722 10.933 1.00 0.00 H new ATOM 0 HA GLU A 47 8.017 -1.126 13.164 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.497 -0.976 13.357 1.00 0.00 H new ATOM 0 HB3 GLU A 47 9.926 -2.616 13.118 1.00 0.00 H new ATOM 0 HG2 GLU A 47 10.589 -2.594 10.792 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.931 -0.876 10.846 1.00 0.00 H new ATOM 682 N ASP A 48 8.982 0.493 10.485 1.00 0.00 N ATOM 683 CA ASP A 48 9.107 1.819 9.890 1.00 0.00 C ATOM 684 C ASP A 48 7.764 2.543 9.888 1.00 0.00 C ATOM 685 O ASP A 48 7.614 3.596 10.506 1.00 0.00 O ATOM 686 CB ASP A 48 9.645 1.711 8.462 1.00 0.00 C ATOM 687 CG ASP A 48 11.128 1.402 8.425 1.00 0.00 C ATOM 688 OD1 ASP A 48 11.819 1.679 9.428 1.00 0.00 O ATOM 689 OD2 ASP A 48 11.599 0.881 7.392 1.00 0.00 O ATOM 0 H ASP A 48 9.082 -0.277 9.824 1.00 0.00 H new ATOM 0 HA ASP A 48 9.809 2.396 10.492 1.00 0.00 H new ATOM 0 HB2 ASP A 48 9.101 0.931 7.930 1.00 0.00 H new ATOM 0 HB3 ASP A 48 9.458 2.646 7.935 1.00 0.00 H new ATOM 694 N GLY A 49 6.790 1.970 9.187 1.00 0.00 N ATOM 695 CA GLY A 49 5.473 2.575 9.117 1.00 0.00 C ATOM 696 C GLY A 49 4.826 2.398 7.757 1.00 0.00 C ATOM 697 O GLY A 49 4.099 3.275 7.289 1.00 0.00 O ATOM 0 H GLY A 49 6.890 1.098 8.667 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.833 2.134 9.881 1.00 0.00 H new ATOM 0 HA3 GLY A 49 5.552 3.638 9.343 1.00 0.00 H new ATOM 701 N PHE A 50 5.090 1.262 7.121 1.00 0.00 N ATOM 702 CA PHE A 50 4.530 0.974 5.806 1.00 0.00 C ATOM 703 C PHE A 50 3.876 -0.404 5.783 1.00 0.00 C ATOM 704 O PHE A 50 3.988 -1.173 6.739 1.00 0.00 O ATOM 705 CB PHE A 50 5.621 1.050 4.736 1.00 0.00 C ATOM 706 CG PHE A 50 6.238 2.414 4.605 1.00 0.00 C ATOM 707 CD1 PHE A 50 7.042 2.924 5.610 1.00 0.00 C ATOM 708 CD2 PHE A 50 6.012 3.185 3.476 1.00 0.00 C ATOM 709 CE1 PHE A 50 7.612 4.178 5.492 1.00 0.00 C ATOM 710 CE2 PHE A 50 6.579 4.439 3.352 1.00 0.00 C ATOM 711 CZ PHE A 50 7.379 4.937 4.362 1.00 0.00 C ATOM 0 H PHE A 50 5.688 0.525 7.495 1.00 0.00 H new ATOM 0 HA PHE A 50 3.767 1.723 5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 50 6.402 0.328 4.973 1.00 0.00 H new ATOM 0 HB3 PHE A 50 5.197 0.758 3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.226 2.335 6.497 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.386 2.802 2.684 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.239 4.564 6.283 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.397 5.029 2.466 1.00 0.00 H new ATOM 0 HZ PHE A 50 7.821 5.918 4.268 1.00 0.00 H new ATOM 721 N TYR A 51 3.191 -0.709 4.687 1.00 0.00 N ATOM 722 CA TYR A 51 2.515 -1.993 4.540 1.00 0.00 C ATOM 723 C TYR A 51 3.125 -2.802 3.399 1.00 0.00 C ATOM 724 O TYR A 51 3.704 -2.244 2.467 1.00 0.00 O ATOM 725 CB TYR A 51 1.022 -1.781 4.288 1.00 0.00 C ATOM 726 CG TYR A 51 0.194 -1.739 5.552 1.00 0.00 C ATOM 727 CD1 TYR A 51 0.335 -2.716 6.531 1.00 0.00 C ATOM 728 CD2 TYR A 51 -0.729 -0.724 5.769 1.00 0.00 C ATOM 729 CE1 TYR A 51 -0.419 -2.682 7.688 1.00 0.00 C ATOM 730 CE2 TYR A 51 -1.487 -0.682 6.923 1.00 0.00 C ATOM 731 CZ TYR A 51 -1.328 -1.663 7.879 1.00 0.00 C ATOM 732 OH TYR A 51 -2.082 -1.625 9.030 1.00 0.00 O ATOM 0 H TYR A 51 3.089 -0.085 3.887 1.00 0.00 H new ATOM 0 HA TYR A 51 2.644 -2.551 5.467 1.00 0.00 H new ATOM 0 HB2 TYR A 51 0.883 -0.848 3.742 1.00 0.00 H new ATOM 0 HB3 TYR A 51 0.653 -2.583 3.648 1.00 0.00 H new ATOM 0 HD1 TYR A 51 1.046 -3.515 6.384 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -0.856 0.046 5.022 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -0.297 -3.449 8.438 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -2.200 0.115 7.076 1.00 0.00 H new ATOM 0 HH TYR A 51 -2.672 -0.843 9.009 1.00 0.00 H new ATOM 742 N TYR A 52 2.991 -4.121 3.481 1.00 0.00 N ATOM 743 CA TYR A 52 3.529 -5.009 2.458 1.00 0.00 C ATOM 744 C TYR A 52 2.406 -5.677 1.670 1.00 0.00 C ATOM 745 O TYR A 52 1.804 -6.647 2.126 1.00 0.00 O ATOM 746 CB TYR A 52 4.422 -6.075 3.096 1.00 0.00 C ATOM 747 CG TYR A 52 5.548 -6.538 2.199 1.00 0.00 C ATOM 748 CD1 TYR A 52 5.304 -6.917 0.885 1.00 0.00 C ATOM 749 CD2 TYR A 52 6.855 -6.596 2.666 1.00 0.00 C ATOM 750 CE1 TYR A 52 6.330 -7.341 0.062 1.00 0.00 C ATOM 751 CE2 TYR A 52 7.887 -7.018 1.850 1.00 0.00 C ATOM 752 CZ TYR A 52 7.619 -7.390 0.549 1.00 0.00 C ATOM 753 OH TYR A 52 8.644 -7.811 -0.268 1.00 0.00 O ATOM 0 H TYR A 52 2.514 -4.599 4.246 1.00 0.00 H new ATOM 0 HA TYR A 52 4.125 -4.409 1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.844 -5.678 4.019 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.809 -6.934 3.369 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.296 -6.880 0.500 1.00 0.00 H new ATOM 0 HD2 TYR A 52 7.068 -6.306 3.684 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.123 -7.632 -0.957 1.00 0.00 H new ATOM 0 HE2 TYR A 52 8.898 -7.056 2.229 1.00 0.00 H new ATOM 0 HH TYR A 52 9.489 -7.786 0.228 1.00 0.00 H new ATOM 763 N GLY A 53 2.131 -5.148 0.481 1.00 0.00 N ATOM 764 CA GLY A 53 1.082 -5.704 -0.353 1.00 0.00 C ATOM 765 C GLY A 53 1.524 -5.895 -1.790 1.00 0.00 C ATOM 766 O GLY A 53 2.649 -5.550 -2.151 1.00 0.00 O ATOM 0 H GLY A 53 2.616 -4.345 0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.766 -6.663 0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 53 0.214 -5.045 -0.328 1.00 0.00 H new ATOM 770 N GLU A 54 0.638 -6.449 -2.612 1.00 0.00 N ATOM 771 CA GLU A 54 0.945 -6.687 -4.018 1.00 0.00 C ATOM 772 C GLU A 54 0.132 -5.761 -4.917 1.00 0.00 C ATOM 773 O GLU A 54 -0.930 -5.274 -4.528 1.00 0.00 O ATOM 774 CB GLU A 54 0.666 -8.147 -4.383 1.00 0.00 C ATOM 775 CG GLU A 54 1.514 -8.659 -5.535 1.00 0.00 C ATOM 776 CD GLU A 54 0.863 -9.814 -6.270 1.00 0.00 C ATOM 777 OE1 GLU A 54 -0.356 -9.741 -6.530 1.00 0.00 O ATOM 778 OE2 GLU A 54 1.574 -10.791 -6.587 1.00 0.00 O ATOM 0 H GLU A 54 -0.297 -6.741 -2.329 1.00 0.00 H new ATOM 0 HA GLU A 54 2.003 -6.477 -4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 54 0.842 -8.772 -3.507 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.387 -8.253 -4.643 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.698 -7.845 -6.236 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.484 -8.977 -5.154 1.00 0.00 H new ATOM 785 N LEU A 55 0.637 -5.523 -6.122 1.00 0.00 N ATOM 786 CA LEU A 55 -0.041 -4.655 -7.079 1.00 0.00 C ATOM 787 C LEU A 55 0.496 -4.874 -8.489 1.00 0.00 C ATOM 788 O LEU A 55 1.706 -4.939 -8.700 1.00 0.00 O ATOM 789 CB LEU A 55 0.131 -3.189 -6.678 1.00 0.00 C ATOM 790 CG LEU A 55 -0.559 -2.162 -7.577 1.00 0.00 C ATOM 791 CD1 LEU A 55 -2.065 -2.197 -7.369 1.00 0.00 C ATOM 792 CD2 LEU A 55 -0.013 -0.767 -7.308 1.00 0.00 C ATOM 0 H LEU A 55 1.514 -5.919 -6.460 1.00 0.00 H new ATOM 0 HA LEU A 55 -1.102 -4.906 -7.071 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -0.245 -3.064 -5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 55 1.197 -2.963 -6.653 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.351 -2.418 -8.616 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.539 -1.460 -8.017 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -2.443 -3.190 -7.612 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -2.294 -1.966 -6.329 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.515 -0.049 -7.956 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -0.191 -0.501 -6.266 1.00 0.00 H new ATOM 0 HD23 LEU A 55 1.058 -0.751 -7.509 1.00 0.00 H new ATOM 804 N ASN A 56 -0.413 -4.987 -9.452 1.00 0.00 N ATOM 805 CA ASN A 56 -0.031 -5.197 -10.844 1.00 0.00 C ATOM 806 C ASN A 56 1.059 -6.259 -10.954 1.00 0.00 C ATOM 807 O ASN A 56 1.993 -6.126 -11.744 1.00 0.00 O ATOM 808 CB ASN A 56 0.454 -3.886 -11.465 1.00 0.00 C ATOM 809 CG ASN A 56 -0.671 -3.101 -12.112 1.00 0.00 C ATOM 810 OD1 ASN A 56 -1.331 -2.258 -11.327 1.00 0.00 O flip ATOM 811 ND2 ASN A 56 -0.943 -3.252 -13.303 1.00 0.00 N flip ATOM 0 H ASN A 56 -1.419 -4.937 -9.294 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.909 -5.545 -11.388 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.924 -3.274 -10.695 1.00 0.00 H new ATOM 0 HB3 ASN A 56 1.219 -4.102 -12.211 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -0.409 -3.912 -13.869 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -1.703 -2.718 -13.724 1.00 0.00 H new ATOM 818 N GLY A 57 0.933 -7.314 -10.155 1.00 0.00 N ATOM 819 CA GLY A 57 1.913 -8.384 -10.178 1.00 0.00 C ATOM 820 C GLY A 57 3.254 -7.954 -9.615 1.00 0.00 C ATOM 821 O GLY A 57 4.294 -8.488 -9.998 1.00 0.00 O ATOM 0 H GLY A 57 0.169 -7.447 -9.492 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.536 -9.230 -9.604 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.046 -8.728 -11.204 1.00 0.00 H new ATOM 825 N GLN A 58 3.229 -6.985 -8.706 1.00 0.00 N ATOM 826 CA GLN A 58 4.452 -6.482 -8.092 1.00 0.00 C ATOM 827 C GLN A 58 4.324 -6.445 -6.573 1.00 0.00 C ATOM 828 O GLN A 58 3.301 -6.020 -6.036 1.00 0.00 O ATOM 829 CB GLN A 58 4.777 -5.084 -8.623 1.00 0.00 C ATOM 830 CG GLN A 58 5.461 -5.093 -9.981 1.00 0.00 C ATOM 831 CD GLN A 58 6.966 -5.235 -9.875 1.00 0.00 C ATOM 832 OE1 GLN A 58 7.681 -4.254 -9.671 1.00 0.00 O ATOM 833 NE2 GLN A 58 7.456 -6.462 -10.015 1.00 0.00 N ATOM 0 H GLN A 58 2.376 -6.533 -8.378 1.00 0.00 H new ATOM 0 HA GLN A 58 5.265 -7.160 -8.353 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.854 -4.508 -8.694 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.418 -4.572 -7.906 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.064 -5.914 -10.578 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.223 -4.170 -10.509 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.826 -7.247 -10.183 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.462 -6.619 -9.954 1.00 0.00 H new ATOM 842 N LYS A 59 5.368 -6.893 -5.885 1.00 0.00 N ATOM 843 CA LYS A 59 5.374 -6.911 -4.427 1.00 0.00 C ATOM 844 C LYS A 59 6.342 -5.870 -3.874 1.00 0.00 C ATOM 845 O LYS A 59 7.493 -5.790 -4.301 1.00 0.00 O ATOM 846 CB LYS A 59 5.757 -8.302 -3.915 1.00 0.00 C ATOM 847 CG LYS A 59 4.655 -9.335 -4.079 1.00 0.00 C ATOM 848 CD LYS A 59 5.056 -10.676 -3.489 1.00 0.00 C ATOM 849 CE LYS A 59 4.795 -10.727 -1.991 1.00 0.00 C ATOM 850 NZ LYS A 59 4.562 -12.118 -1.515 1.00 0.00 N ATOM 0 H LYS A 59 6.222 -7.249 -6.314 1.00 0.00 H new ATOM 0 HA LYS A 59 4.369 -6.667 -4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 59 6.646 -8.643 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.023 -8.231 -2.860 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.747 -8.980 -3.593 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.424 -9.457 -5.137 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.500 -11.473 -3.983 1.00 0.00 H new ATOM 0 HD3 LYS A 59 6.113 -10.858 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 59 5.645 -10.299 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 59 3.928 -10.112 -1.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.388 -12.110 -0.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 3.735 -12.518 -2.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.400 -12.700 -1.719 1.00 0.00 H new ATOM 864 N GLY A 60 5.867 -5.075 -2.920 1.00 0.00 N ATOM 865 CA GLY A 60 6.704 -4.050 -2.324 1.00 0.00 C ATOM 866 C GLY A 60 6.096 -3.465 -1.065 1.00 0.00 C ATOM 867 O GLY A 60 5.426 -4.166 -0.305 1.00 0.00 O ATOM 0 H GLY A 60 4.918 -5.122 -2.549 1.00 0.00 H new ATOM 0 HA2 GLY A 60 7.680 -4.474 -2.089 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.868 -3.253 -3.049 1.00 0.00 H new ATOM 871 N LEU A 61 6.328 -2.176 -0.842 1.00 0.00 N ATOM 872 CA LEU A 61 5.799 -1.495 0.335 1.00 0.00 C ATOM 873 C LEU A 61 4.792 -0.422 -0.064 1.00 0.00 C ATOM 874 O LEU A 61 4.873 0.147 -1.152 1.00 0.00 O ATOM 875 CB LEU A 61 6.938 -0.869 1.141 1.00 0.00 C ATOM 876 CG LEU A 61 7.899 -1.847 1.819 1.00 0.00 C ATOM 877 CD1 LEU A 61 9.182 -1.139 2.225 1.00 0.00 C ATOM 878 CD2 LEU A 61 7.237 -2.492 3.028 1.00 0.00 C ATOM 0 H LEU A 61 6.879 -1.581 -1.461 1.00 0.00 H new ATOM 0 HA LEU A 61 5.289 -2.233 0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 61 7.515 -0.226 0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 61 6.504 -0.228 1.908 1.00 0.00 H new ATOM 0 HG LEU A 61 8.152 -2.632 1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.854 -1.850 2.706 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.665 -0.725 1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 61 8.948 -0.333 2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.935 -3.185 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.955 -1.720 3.743 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.347 -3.034 2.709 1.00 0.00 H new ATOM 890 N VAL A 62 3.844 -0.147 0.827 1.00 0.00 N ATOM 891 CA VAL A 62 2.823 0.861 0.569 1.00 0.00 C ATOM 892 C VAL A 62 2.477 1.630 1.840 1.00 0.00 C ATOM 893 O VAL A 62 2.162 1.051 2.879 1.00 0.00 O ATOM 894 CB VAL A 62 1.539 0.227 0.001 1.00 0.00 C ATOM 895 CG1 VAL A 62 1.714 -0.104 -1.473 1.00 0.00 C ATOM 896 CG2 VAL A 62 1.162 -1.014 0.795 1.00 0.00 C ATOM 0 H VAL A 62 3.762 -0.608 1.733 1.00 0.00 H new ATOM 0 HA VAL A 62 3.237 1.549 -0.168 1.00 0.00 H new ATOM 0 HB VAL A 62 0.727 0.948 0.092 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.797 -0.551 -1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.933 0.809 -2.027 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.538 -0.807 -1.593 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.253 -1.449 0.380 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.971 -1.742 0.738 1.00 0.00 H new ATOM 0 HG23 VAL A 62 0.991 -0.742 1.837 1.00 0.00 H new ATOM 906 N PRO A 63 2.538 2.968 1.756 1.00 0.00 N ATOM 907 CA PRO A 63 2.234 3.846 2.890 1.00 0.00 C ATOM 908 C PRO A 63 0.752 3.837 3.249 1.00 0.00 C ATOM 909 O PRO A 63 -0.080 4.359 2.506 1.00 0.00 O ATOM 910 CB PRO A 63 2.654 5.230 2.389 1.00 0.00 C ATOM 911 CG PRO A 63 2.553 5.143 0.906 1.00 0.00 C ATOM 912 CD PRO A 63 2.907 3.725 0.549 1.00 0.00 C ATOM 0 HA PRO A 63 2.748 3.532 3.798 1.00 0.00 H new ATOM 0 HB2 PRO A 63 2.002 6.009 2.785 1.00 0.00 H new ATOM 0 HB3 PRO A 63 3.669 5.473 2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.547 5.391 0.568 1.00 0.00 H new ATOM 0 HG3 PRO A 63 3.233 5.847 0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 63 2.355 3.381 -0.326 1.00 0.00 H new ATOM 0 HD3 PRO A 63 3.967 3.621 0.318 1.00 0.00 H new ATOM 920 N SER A 64 0.428 3.242 4.393 1.00 0.00 N ATOM 921 CA SER A 64 -0.955 3.163 4.848 1.00 0.00 C ATOM 922 C SER A 64 -1.637 4.524 4.754 1.00 0.00 C ATOM 923 O SER A 64 -2.777 4.630 4.304 1.00 0.00 O ATOM 924 CB SER A 64 -1.011 2.650 6.289 1.00 0.00 C ATOM 925 OG SER A 64 -2.321 2.760 6.819 1.00 0.00 O ATOM 0 H SER A 64 1.104 2.808 5.021 1.00 0.00 H new ATOM 0 HA SER A 64 -1.485 2.465 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 64 -0.689 1.609 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 64 -0.316 3.218 6.908 1.00 0.00 H new ATOM 0 HG SER A 64 -2.331 2.424 7.740 1.00 0.00 H new ATOM 931 N ASN A 65 -0.929 5.564 5.183 1.00 0.00 N ATOM 932 CA ASN A 65 -1.465 6.920 5.148 1.00 0.00 C ATOM 933 C ASN A 65 -2.124 7.210 3.802 1.00 0.00 C ATOM 934 O ASN A 65 -3.053 8.013 3.714 1.00 0.00 O ATOM 935 CB ASN A 65 -0.354 7.937 5.414 1.00 0.00 C ATOM 936 CG ASN A 65 0.056 7.978 6.874 1.00 0.00 C ATOM 937 OD1 ASN A 65 1.026 7.335 7.275 1.00 0.00 O ATOM 938 ND2 ASN A 65 -0.684 8.735 7.675 1.00 0.00 N ATOM 0 H ASN A 65 0.017 5.494 5.559 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.221 7.005 5.929 1.00 0.00 H new ATOM 0 HB2 ASN A 65 0.514 7.691 4.803 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -0.690 8.927 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -0.457 8.801 8.667 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -1.479 9.251 7.298 1.00 0.00 H new ATOM 945 N PHE A 66 -1.637 6.551 2.757 1.00 0.00 N ATOM 946 CA PHE A 66 -2.177 6.737 1.415 1.00 0.00 C ATOM 947 C PHE A 66 -3.322 5.764 1.150 1.00 0.00 C ATOM 948 O PHE A 66 -4.288 6.097 0.463 1.00 0.00 O ATOM 949 CB PHE A 66 -1.078 6.547 0.368 1.00 0.00 C ATOM 950 CG PHE A 66 -0.198 7.752 0.198 1.00 0.00 C ATOM 951 CD1 PHE A 66 0.755 8.072 1.152 1.00 0.00 C ATOM 952 CD2 PHE A 66 -0.323 8.566 -0.917 1.00 0.00 C ATOM 953 CE1 PHE A 66 1.567 9.180 0.997 1.00 0.00 C ATOM 954 CE2 PHE A 66 0.486 9.675 -1.077 1.00 0.00 C ATOM 955 CZ PHE A 66 1.431 9.983 -0.118 1.00 0.00 C ATOM 0 H PHE A 66 -0.869 5.883 2.813 1.00 0.00 H new ATOM 0 HA PHE A 66 -2.564 7.754 1.344 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.462 5.694 0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 66 -1.538 6.305 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.865 7.448 2.027 1.00 0.00 H new ATOM 0 HD2 PHE A 66 -1.061 8.331 -1.669 1.00 0.00 H new ATOM 0 HE1 PHE A 66 2.307 9.417 1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.379 10.300 -1.951 1.00 0.00 H new ATOM 0 HZ PHE A 66 2.063 10.851 -0.240 1.00 0.00 H new ATOM 965 N LEU A 67 -3.205 4.560 1.698 1.00 0.00 N ATOM 966 CA LEU A 67 -4.229 3.536 1.521 1.00 0.00 C ATOM 967 C LEU A 67 -5.317 3.665 2.583 1.00 0.00 C ATOM 968 O LEU A 67 -5.139 4.353 3.587 1.00 0.00 O ATOM 969 CB LEU A 67 -3.602 2.142 1.584 1.00 0.00 C ATOM 970 CG LEU A 67 -2.253 1.982 0.881 1.00 0.00 C ATOM 971 CD1 LEU A 67 -1.630 0.637 1.224 1.00 0.00 C ATOM 972 CD2 LEU A 67 -2.416 2.128 -0.625 1.00 0.00 C ATOM 0 H LEU A 67 -2.411 4.268 2.269 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.684 3.678 0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -3.478 1.868 2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.303 1.430 1.149 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.586 2.769 1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.671 0.540 0.715 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.478 0.571 2.301 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.294 -0.165 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.446 2.011 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.100 1.363 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.819 3.115 -0.853 1.00 0.00 H new ATOM 984 N GLU A 68 -6.443 2.995 2.354 1.00 0.00 N ATOM 985 CA GLU A 68 -7.558 3.034 3.292 1.00 0.00 C ATOM 986 C GLU A 68 -8.391 1.759 3.200 1.00 0.00 C ATOM 987 O GLU A 68 -8.985 1.467 2.162 1.00 0.00 O ATOM 988 CB GLU A 68 -8.441 4.254 3.019 1.00 0.00 C ATOM 989 CG GLU A 68 -9.645 4.352 3.941 1.00 0.00 C ATOM 990 CD GLU A 68 -9.275 4.816 5.336 1.00 0.00 C ATOM 991 OE1 GLU A 68 -8.721 5.929 5.463 1.00 0.00 O ATOM 992 OE2 GLU A 68 -9.539 4.068 6.300 1.00 0.00 O ATOM 0 H GLU A 68 -6.606 2.420 1.528 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.149 3.109 4.300 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -7.840 5.157 3.123 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -8.787 4.218 1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -10.371 5.043 3.513 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -10.131 3.378 4.003 1.00 0.00 H new ATOM 999 N GLU A 69 -8.429 1.004 4.293 1.00 0.00 N ATOM 1000 CA GLU A 69 -9.188 -0.241 4.335 1.00 0.00 C ATOM 1001 C GLU A 69 -10.483 -0.116 3.538 1.00 0.00 C ATOM 1002 O GLU A 69 -11.366 0.668 3.886 1.00 0.00 O ATOM 1003 CB GLU A 69 -9.503 -0.624 5.783 1.00 0.00 C ATOM 1004 CG GLU A 69 -10.020 -2.044 5.938 1.00 0.00 C ATOM 1005 CD GLU A 69 -10.104 -2.479 7.388 1.00 0.00 C ATOM 1006 OE1 GLU A 69 -9.040 -2.642 8.022 1.00 0.00 O ATOM 1007 OE2 GLU A 69 -11.233 -2.658 7.890 1.00 0.00 O ATOM 0 H GLU A 69 -7.944 1.232 5.161 1.00 0.00 H new ATOM 0 HA GLU A 69 -8.578 -1.024 3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -8.602 -0.507 6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -10.245 0.069 6.180 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.007 -2.119 5.482 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -9.366 -2.726 5.395 1.00 0.00 H new