USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 57 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 58 ASN : amide:sc= -0.0417 K(o=-0.042,f=-2.7!) USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= -0.62 (180deg=-2.4!) USER MOD Single : A 16 CYS SG : rot 80:sc= -0.901 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -4.59! C(o=-4.6!,f=-5.7!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 30:sc= -0.194 USER MOD Single : A 35 HIS : no HD1:sc= -0.709 K(o=-0.71,f=-0.028) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl -137:sc= -0.417 (180deg=-1.75!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -158:sc= -0.0734 (180deg=-0.356) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.396 K(o=-0.4,f=-2.2!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N VAL A 9 -4.225 16.539 -1.472 1.00 0.00 N ATOM 89 CA VAL A 9 -4.828 16.756 -2.781 1.00 0.00 C ATOM 90 C VAL A 9 -5.300 15.442 -3.394 1.00 0.00 C ATOM 91 O VAL A 9 -4.665 14.402 -3.222 1.00 0.00 O ATOM 92 CB VAL A 9 -3.840 17.435 -3.748 1.00 0.00 C ATOM 93 CG1 VAL A 9 -2.612 16.562 -3.958 1.00 0.00 C ATOM 94 CG2 VAL A 9 -4.519 17.741 -5.075 1.00 0.00 C ATOM 0 HA VAL A 9 -5.686 17.411 -2.630 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.515 18.377 -3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.926 17.058 -4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.114 16.398 -3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -2.915 15.603 -4.378 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.807 18.221 -5.746 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -4.874 16.814 -5.525 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -5.364 18.408 -4.906 1.00 0.00 H new ATOM 104 N TRP A 10 -6.418 15.498 -4.108 1.00 0.00 N ATOM 105 CA TRP A 10 -6.976 14.311 -4.748 1.00 0.00 C ATOM 106 C TRP A 10 -6.441 14.155 -6.167 1.00 0.00 C ATOM 107 O TRP A 10 -5.952 15.113 -6.766 1.00 0.00 O ATOM 108 CB TRP A 10 -8.503 14.390 -4.771 1.00 0.00 C ATOM 109 CG TRP A 10 -9.131 14.155 -3.431 1.00 0.00 C ATOM 110 CD1 TRP A 10 -9.818 15.063 -2.677 1.00 0.00 C ATOM 111 CD2 TRP A 10 -9.126 12.932 -2.685 1.00 0.00 C ATOM 112 NE1 TRP A 10 -10.242 14.478 -1.508 1.00 0.00 N ATOM 113 CE2 TRP A 10 -9.831 13.172 -1.489 1.00 0.00 C ATOM 114 CE3 TRP A 10 -8.598 11.659 -2.913 1.00 0.00 C ATOM 115 CZ2 TRP A 10 -10.017 12.184 -0.525 1.00 0.00 C ATOM 116 CZ3 TRP A 10 -8.784 10.680 -1.955 1.00 0.00 C ATOM 117 CH2 TRP A 10 -9.489 10.946 -0.774 1.00 0.00 C ATOM 0 H TRP A 10 -6.956 16.351 -4.259 1.00 0.00 H new ATOM 0 HA TRP A 10 -6.673 13.439 -4.168 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.803 15.372 -5.138 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.887 13.655 -5.478 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.001 16.090 -2.958 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.776 14.942 -0.773 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.054 11.444 -3.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -10.559 12.388 0.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.379 9.693 -2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -9.618 10.159 -0.046 1.00 0.00 H new ATOM 128 N LYS A 11 -6.535 12.942 -6.700 1.00 0.00 N ATOM 129 CA LYS A 11 -6.062 12.660 -8.050 1.00 0.00 C ATOM 130 C LYS A 11 -6.997 11.688 -8.762 1.00 0.00 C ATOM 131 O LYS A 11 -7.632 10.833 -8.144 1.00 0.00 O ATOM 132 CB LYS A 11 -4.646 12.082 -8.006 1.00 0.00 C ATOM 133 CG LYS A 11 -4.521 10.844 -7.135 1.00 0.00 C ATOM 134 CD LYS A 11 -3.070 10.543 -6.798 1.00 0.00 C ATOM 135 CE LYS A 11 -2.394 9.749 -7.906 1.00 0.00 C ATOM 136 NZ LYS A 11 -2.183 10.573 -9.129 1.00 0.00 N ATOM 0 H LYS A 11 -6.935 12.137 -6.217 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.048 13.597 -8.606 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.332 11.836 -9.020 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.962 12.846 -7.637 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.087 10.987 -6.215 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.961 9.990 -7.650 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.531 11.477 -6.637 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.021 9.982 -5.865 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.434 9.374 -7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.004 8.880 -8.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.283 10.306 -9.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.964 10.410 -9.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.155 11.580 -8.869 1.00 0.00 H new ATOM 150 N PRO A 12 -7.085 11.818 -10.094 1.00 0.00 N ATOM 151 CA PRO A 12 -7.938 10.958 -10.920 1.00 0.00 C ATOM 152 C PRO A 12 -7.418 9.527 -10.996 1.00 0.00 C ATOM 153 O PRO A 12 -6.430 9.250 -11.675 1.00 0.00 O ATOM 154 CB PRO A 12 -7.883 11.621 -12.298 1.00 0.00 C ATOM 155 CG PRO A 12 -6.588 12.359 -12.312 1.00 0.00 C ATOM 156 CD PRO A 12 -6.357 12.815 -10.898 1.00 0.00 C ATOM 0 HA PRO A 12 -8.946 10.873 -10.513 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.925 10.880 -13.096 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.725 12.297 -12.446 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.776 11.716 -12.653 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.630 13.208 -12.994 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.296 12.834 -10.650 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.741 13.822 -10.733 1.00 0.00 H new ATOM 164 N GLY A 13 -8.090 8.620 -10.294 1.00 0.00 N ATOM 165 CA GLY A 13 -7.681 7.227 -10.296 1.00 0.00 C ATOM 166 C GLY A 13 -7.330 6.724 -8.910 1.00 0.00 C ATOM 167 O GLY A 13 -6.499 5.828 -8.759 1.00 0.00 O ATOM 0 H GLY A 13 -8.911 8.825 -9.724 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -8.484 6.616 -10.708 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -6.819 7.105 -10.952 1.00 0.00 H new ATOM 171 N ASP A 14 -7.963 7.302 -7.895 1.00 0.00 N ATOM 172 CA ASP A 14 -7.712 6.907 -6.513 1.00 0.00 C ATOM 173 C ASP A 14 -9.021 6.613 -5.787 1.00 0.00 C ATOM 174 O ASP A 14 -9.916 7.456 -5.735 1.00 0.00 O ATOM 175 CB ASP A 14 -6.942 8.004 -5.778 1.00 0.00 C ATOM 176 CG ASP A 14 -5.441 7.866 -5.940 1.00 0.00 C ATOM 177 OD1 ASP A 14 -4.999 7.438 -7.027 1.00 0.00 O ATOM 178 OD2 ASP A 14 -4.708 8.185 -4.980 1.00 0.00 O ATOM 0 H ASP A 14 -8.653 8.045 -8.003 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.111 5.998 -6.524 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.257 8.978 -6.152 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.194 7.973 -4.718 1.00 0.00 H new ATOM 183 N GLU A 15 -9.125 5.411 -5.228 1.00 0.00 N ATOM 184 CA GLU A 15 -10.326 5.007 -4.506 1.00 0.00 C ATOM 185 C GLU A 15 -10.551 5.893 -3.284 1.00 0.00 C ATOM 186 O GLU A 15 -9.624 6.156 -2.516 1.00 0.00 O ATOM 187 CB GLU A 15 -10.219 3.542 -4.075 1.00 0.00 C ATOM 188 CG GLU A 15 -9.947 2.588 -5.225 1.00 0.00 C ATOM 189 CD GLU A 15 -9.195 1.346 -4.787 1.00 0.00 C ATOM 190 OE1 GLU A 15 -8.127 1.490 -4.157 1.00 0.00 O ATOM 191 OE2 GLU A 15 -9.676 0.230 -5.075 1.00 0.00 O ATOM 0 H GLU A 15 -8.393 4.701 -5.261 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.178 5.121 -5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.422 3.446 -3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -11.146 3.248 -3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.893 2.294 -5.680 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.371 3.105 -5.993 1.00 0.00 H new ATOM 198 N CYS A 16 -11.786 6.350 -3.112 1.00 0.00 N ATOM 199 CA CYS A 16 -12.133 7.208 -1.984 1.00 0.00 C ATOM 200 C CYS A 16 -13.597 7.027 -1.595 1.00 0.00 C ATOM 201 O CYS A 16 -14.370 6.400 -2.319 1.00 0.00 O ATOM 202 CB CYS A 16 -11.861 8.673 -2.329 1.00 0.00 C ATOM 203 SG CYS A 16 -12.861 9.308 -3.695 1.00 0.00 S ATOM 0 H CYS A 16 -12.564 6.141 -3.738 1.00 0.00 H new ATOM 0 HA CYS A 16 -11.512 6.921 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -12.044 9.283 -1.445 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.807 8.786 -2.582 1.00 0.00 H new ATOM 0 HG CYS A 16 -14.048 9.611 -3.260 1.00 0.00 H new ATOM 209 N PHE A 17 -13.970 7.580 -0.445 1.00 0.00 N ATOM 210 CA PHE A 17 -15.340 7.478 0.043 1.00 0.00 C ATOM 211 C PHE A 17 -16.086 8.795 -0.152 1.00 0.00 C ATOM 212 O PHE A 17 -15.677 9.835 0.363 1.00 0.00 O ATOM 213 CB PHE A 17 -15.350 7.087 1.522 1.00 0.00 C ATOM 214 CG PHE A 17 -15.381 5.603 1.750 1.00 0.00 C ATOM 215 CD1 PHE A 17 -16.585 4.919 1.784 1.00 0.00 C ATOM 216 CD2 PHE A 17 -14.205 4.892 1.930 1.00 0.00 C ATOM 217 CE1 PHE A 17 -16.617 3.553 1.993 1.00 0.00 C ATOM 218 CE2 PHE A 17 -14.231 3.526 2.139 1.00 0.00 C ATOM 219 CZ PHE A 17 -15.439 2.856 2.172 1.00 0.00 C ATOM 0 H PHE A 17 -13.343 8.103 0.166 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.848 6.704 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -14.466 7.502 2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.218 7.539 2.003 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -17.510 5.459 1.646 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -13.258 5.411 1.907 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.563 3.032 2.016 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.308 2.983 2.276 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.462 1.789 2.338 1.00 0.00 H new ATOM 229 N ALA A 18 -17.184 8.741 -0.900 1.00 0.00 N ATOM 230 CA ALA A 18 -17.988 9.928 -1.162 1.00 0.00 C ATOM 231 C ALA A 18 -19.344 9.836 -0.470 1.00 0.00 C ATOM 232 O ALA A 18 -19.976 8.779 -0.457 1.00 0.00 O ATOM 233 CB ALA A 18 -18.170 10.123 -2.660 1.00 0.00 C ATOM 0 H ALA A 18 -17.536 7.888 -1.335 1.00 0.00 H new ATOM 0 HA ALA A 18 -17.460 10.791 -0.756 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -18.772 11.013 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -17.195 10.243 -3.132 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -18.673 9.253 -3.082 1.00 0.00 H new ATOM 239 N LEU A 19 -19.786 10.949 0.105 1.00 0.00 N ATOM 240 CA LEU A 19 -21.068 10.994 0.800 1.00 0.00 C ATOM 241 C LEU A 19 -22.219 11.142 -0.189 1.00 0.00 C ATOM 242 O LEU A 19 -22.431 12.215 -0.755 1.00 0.00 O ATOM 243 CB LEU A 19 -21.088 12.152 1.800 1.00 0.00 C ATOM 244 CG LEU A 19 -21.947 11.946 3.048 1.00 0.00 C ATOM 245 CD1 LEU A 19 -21.343 10.874 3.942 1.00 0.00 C ATOM 246 CD2 LEU A 19 -22.102 13.254 3.810 1.00 0.00 C ATOM 0 H LEU A 19 -19.276 11.832 0.104 1.00 0.00 H new ATOM 0 HA LEU A 19 -21.194 10.055 1.338 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -20.064 12.350 2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -21.440 13.045 1.284 1.00 0.00 H new ATOM 0 HG LEU A 19 -22.936 11.612 2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -21.968 10.742 4.825 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -21.285 9.933 3.394 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -20.342 11.177 4.249 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -22.716 13.089 4.695 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -21.120 13.617 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -22.581 13.994 3.169 1.00 0.00 H new ATOM 258 N TYR A 20 -22.961 10.059 -0.392 1.00 0.00 N ATOM 259 CA TYR A 20 -24.091 10.068 -1.314 1.00 0.00 C ATOM 260 C TYR A 20 -24.989 11.275 -1.062 1.00 0.00 C ATOM 261 O TYR A 20 -25.178 11.695 0.079 1.00 0.00 O ATOM 262 CB TYR A 20 -24.900 8.777 -1.173 1.00 0.00 C ATOM 263 CG TYR A 20 -25.618 8.372 -2.441 1.00 0.00 C ATOM 264 CD1 TYR A 20 -24.968 8.396 -3.668 1.00 0.00 C ATOM 265 CD2 TYR A 20 -26.946 7.963 -2.410 1.00 0.00 C ATOM 266 CE1 TYR A 20 -25.620 8.027 -4.829 1.00 0.00 C ATOM 267 CE2 TYR A 20 -27.605 7.591 -3.566 1.00 0.00 C ATOM 268 CZ TYR A 20 -26.938 7.625 -4.773 1.00 0.00 C ATOM 269 OH TYR A 20 -27.591 7.256 -5.926 1.00 0.00 O ATOM 0 H TYR A 20 -22.800 9.164 0.069 1.00 0.00 H new ATOM 0 HA TYR A 20 -23.700 10.135 -2.329 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -24.232 7.971 -0.870 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -25.632 8.902 -0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -23.935 8.708 -3.716 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -27.471 7.936 -1.467 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -25.100 8.053 -5.775 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -28.637 7.275 -3.525 1.00 0.00 H new ATOM 0 HH TYR A 20 -28.512 6.999 -5.712 1.00 0.00 H new ATOM 279 N TRP A 21 -25.540 11.828 -2.137 1.00 0.00 N ATOM 280 CA TRP A 21 -26.419 12.987 -2.034 1.00 0.00 C ATOM 281 C TRP A 21 -27.851 12.558 -1.731 1.00 0.00 C ATOM 282 O TRP A 21 -28.742 13.396 -1.594 1.00 0.00 O ATOM 283 CB TRP A 21 -26.381 13.798 -3.330 1.00 0.00 C ATOM 284 CG TRP A 21 -26.941 13.062 -4.509 1.00 0.00 C ATOM 285 CD1 TRP A 21 -26.252 12.279 -5.390 1.00 0.00 C ATOM 286 CD2 TRP A 21 -28.308 13.041 -4.936 1.00 0.00 C ATOM 287 NE1 TRP A 21 -27.107 11.773 -6.339 1.00 0.00 N ATOM 288 CE2 TRP A 21 -28.374 12.225 -6.082 1.00 0.00 C ATOM 289 CE3 TRP A 21 -29.482 13.631 -4.461 1.00 0.00 C ATOM 290 CZ2 TRP A 21 -29.568 11.987 -6.758 1.00 0.00 C ATOM 291 CZ3 TRP A 21 -30.666 13.394 -5.133 1.00 0.00 C ATOM 292 CH2 TRP A 21 -30.702 12.578 -6.271 1.00 0.00 C ATOM 0 H TRP A 21 -25.394 11.493 -3.089 1.00 0.00 H new ATOM 0 HA TRP A 21 -26.064 13.610 -1.213 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -26.941 14.722 -3.188 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -25.350 14.080 -3.543 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -25.190 12.086 -5.347 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -26.841 11.160 -7.110 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -29.464 14.261 -3.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -29.598 11.358 -7.636 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -31.579 13.846 -4.775 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -31.643 12.412 -6.774 1.00 0.00 H new ATOM 303 N GLU A 22 -28.063 11.250 -1.626 1.00 0.00 N ATOM 304 CA GLU A 22 -29.388 10.713 -1.338 1.00 0.00 C ATOM 305 C GLU A 22 -29.380 9.910 -0.041 1.00 0.00 C ATOM 306 O GLU A 22 -30.432 9.621 0.530 1.00 0.00 O ATOM 307 CB GLU A 22 -29.867 9.831 -2.494 1.00 0.00 C ATOM 308 CG GLU A 22 -30.650 10.588 -3.553 1.00 0.00 C ATOM 309 CD GLU A 22 -32.139 10.616 -3.268 1.00 0.00 C ATOM 310 OE1 GLU A 22 -32.514 10.780 -2.088 1.00 0.00 O ATOM 311 OE2 GLU A 22 -32.929 10.475 -4.225 1.00 0.00 O ATOM 0 H GLU A 22 -27.336 10.543 -1.736 1.00 0.00 H new ATOM 0 HA GLU A 22 -30.074 11.552 -1.221 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -29.003 9.358 -2.961 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -30.491 9.031 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -30.276 11.610 -3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -30.479 10.127 -4.526 1.00 0.00 H new ATOM 318 N ASP A 23 -28.186 9.552 0.419 1.00 0.00 N ATOM 319 CA ASP A 23 -28.039 8.783 1.649 1.00 0.00 C ATOM 320 C ASP A 23 -27.141 9.513 2.643 1.00 0.00 C ATOM 321 O ASP A 23 -27.124 9.193 3.830 1.00 0.00 O ATOM 322 CB ASP A 23 -27.464 7.399 1.345 1.00 0.00 C ATOM 323 CG ASP A 23 -28.536 6.399 0.957 1.00 0.00 C ATOM 324 OD1 ASP A 23 -29.420 6.122 1.794 1.00 0.00 O ATOM 325 OD2 ASP A 23 -28.491 5.895 -0.185 1.00 0.00 O ATOM 0 H ASP A 23 -27.306 9.782 -0.042 1.00 0.00 H new ATOM 0 HA ASP A 23 -29.027 8.668 2.096 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -26.737 7.480 0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -26.928 7.031 2.220 1.00 0.00 H new ATOM 330 N ASN A 24 -26.395 10.496 2.147 1.00 0.00 N ATOM 331 CA ASN A 24 -25.493 11.270 2.992 1.00 0.00 C ATOM 332 C ASN A 24 -24.598 10.352 3.818 1.00 0.00 C ATOM 333 O ASN A 24 -24.120 10.730 4.888 1.00 0.00 O ATOM 334 CB ASN A 24 -26.291 12.191 3.917 1.00 0.00 C ATOM 335 CG ASN A 24 -26.975 11.432 5.038 1.00 0.00 C ATOM 336 OD1 ASN A 24 -28.152 11.084 4.939 1.00 0.00 O ATOM 337 ND2 ASN A 24 -26.239 11.173 6.112 1.00 0.00 N ATOM 0 H ASN A 24 -26.398 10.775 1.166 1.00 0.00 H new ATOM 0 HA ASN A 24 -24.860 11.877 2.344 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -25.624 12.940 4.343 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -27.040 12.726 3.334 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -26.645 10.666 6.899 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -25.267 11.481 6.151 1.00 0.00 H new ATOM 344 N LYS A 25 -24.375 9.143 3.315 1.00 0.00 N ATOM 345 CA LYS A 25 -23.537 8.169 4.004 1.00 0.00 C ATOM 346 C LYS A 25 -22.257 7.900 3.218 1.00 0.00 C ATOM 347 O LYS A 25 -22.282 7.782 1.993 1.00 0.00 O ATOM 348 CB LYS A 25 -24.304 6.861 4.213 1.00 0.00 C ATOM 349 CG LYS A 25 -25.351 6.939 5.310 1.00 0.00 C ATOM 350 CD LYS A 25 -24.716 6.920 6.690 1.00 0.00 C ATOM 351 CE LYS A 25 -25.623 7.560 7.730 1.00 0.00 C ATOM 352 NZ LYS A 25 -24.853 8.071 8.898 1.00 0.00 N ATOM 0 H LYS A 25 -24.764 8.814 2.431 1.00 0.00 H new ATOM 0 HA LYS A 25 -23.266 8.583 4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -24.789 6.581 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -23.595 6.069 4.454 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -25.937 7.850 5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -26.042 6.101 5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -24.500 5.891 6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -23.764 7.450 6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -26.177 8.380 7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -26.357 6.830 8.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -25.507 8.500 9.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -24.344 7.284 9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -24.170 8.786 8.577 1.00 0.00 H new ATOM 366 N PHE A 26 -21.140 7.804 3.931 1.00 0.00 N ATOM 367 CA PHE A 26 -19.850 7.548 3.301 1.00 0.00 C ATOM 368 C PHE A 26 -19.855 6.204 2.578 1.00 0.00 C ATOM 369 O PHE A 26 -20.009 5.153 3.201 1.00 0.00 O ATOM 370 CB PHE A 26 -18.733 7.574 4.346 1.00 0.00 C ATOM 371 CG PHE A 26 -18.300 8.961 4.726 1.00 0.00 C ATOM 372 CD1 PHE A 26 -17.671 9.782 3.804 1.00 0.00 C ATOM 373 CD2 PHE A 26 -18.523 9.445 6.005 1.00 0.00 C ATOM 374 CE1 PHE A 26 -17.271 11.058 4.151 1.00 0.00 C ATOM 375 CE2 PHE A 26 -18.125 10.721 6.358 1.00 0.00 C ATOM 376 CZ PHE A 26 -17.499 11.529 5.430 1.00 0.00 C ATOM 0 H PHE A 26 -21.102 7.900 4.946 1.00 0.00 H new ATOM 0 HA PHE A 26 -19.670 8.334 2.568 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -19.070 7.050 5.240 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.873 7.026 3.961 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -17.491 9.420 2.802 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -19.014 8.818 6.735 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -16.780 11.687 3.423 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -18.304 11.085 7.359 1.00 0.00 H new ATOM 0 HZ PHE A 26 -17.188 12.527 5.703 1.00 0.00 H new ATOM 386 N TYR A 27 -19.686 6.246 1.261 1.00 0.00 N ATOM 387 CA TYR A 27 -19.673 5.033 0.453 1.00 0.00 C ATOM 388 C TYR A 27 -18.449 4.997 -0.457 1.00 0.00 C ATOM 389 O TYR A 27 -18.013 6.028 -0.970 1.00 0.00 O ATOM 390 CB TYR A 27 -20.949 4.941 -0.386 1.00 0.00 C ATOM 391 CG TYR A 27 -22.210 4.827 0.440 1.00 0.00 C ATOM 392 CD1 TYR A 27 -22.262 3.998 1.554 1.00 0.00 C ATOM 393 CD2 TYR A 27 -23.350 5.548 0.107 1.00 0.00 C ATOM 394 CE1 TYR A 27 -23.412 3.890 2.311 1.00 0.00 C ATOM 395 CE2 TYR A 27 -24.504 5.447 0.859 1.00 0.00 C ATOM 396 CZ TYR A 27 -24.531 4.616 1.960 1.00 0.00 C ATOM 397 OH TYR A 27 -25.678 4.512 2.712 1.00 0.00 O ATOM 0 H TYR A 27 -19.556 7.107 0.730 1.00 0.00 H new ATOM 0 HA TYR A 27 -19.627 4.178 1.128 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -21.020 5.823 -1.022 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -20.878 4.077 -1.046 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -21.388 3.428 1.833 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -23.333 6.199 -0.755 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -23.435 3.240 3.173 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -25.381 6.016 0.587 1.00 0.00 H new ATOM 0 HH TYR A 27 -25.442 4.315 3.643 1.00 0.00 H new ATOM 407 N ARG A 28 -17.900 3.803 -0.652 1.00 0.00 N ATOM 408 CA ARG A 28 -16.726 3.631 -1.500 1.00 0.00 C ATOM 409 C ARG A 28 -16.935 4.292 -2.859 1.00 0.00 C ATOM 410 O ARG A 28 -18.064 4.421 -3.330 1.00 0.00 O ATOM 411 CB ARG A 28 -16.419 2.144 -1.686 1.00 0.00 C ATOM 412 CG ARG A 28 -14.941 1.847 -1.879 1.00 0.00 C ATOM 413 CD ARG A 28 -14.202 1.809 -0.550 1.00 0.00 C ATOM 414 NE ARG A 28 -13.060 0.900 -0.584 1.00 0.00 N ATOM 415 CZ ARG A 28 -13.164 -0.416 -0.438 1.00 0.00 C ATOM 416 NH1 ARG A 28 -14.352 -0.974 -0.249 1.00 0.00 N ATOM 417 NH2 ARG A 28 -12.078 -1.178 -0.481 1.00 0.00 N ATOM 0 H ARG A 28 -18.249 2.940 -0.235 1.00 0.00 H new ATOM 0 HA ARG A 28 -15.880 4.111 -1.008 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -16.781 1.595 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -16.971 1.773 -2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -14.825 0.891 -2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -14.497 2.607 -2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -13.859 2.812 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -14.889 1.499 0.238 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.132 1.297 -0.728 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.189 -0.392 -0.215 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.429 -1.985 -0.137 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.162 -0.753 -0.626 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.159 -2.189 -0.369 1.00 0.00 H new ATOM 431 N ALA A 29 -15.838 4.710 -3.482 1.00 0.00 N ATOM 432 CA ALA A 29 -15.901 5.356 -4.787 1.00 0.00 C ATOM 433 C ALA A 29 -14.509 5.511 -5.391 1.00 0.00 C ATOM 434 O ALA A 29 -13.523 5.037 -4.828 1.00 0.00 O ATOM 435 CB ALA A 29 -16.582 6.712 -4.672 1.00 0.00 C ATOM 0 H ALA A 29 -14.896 4.613 -3.104 1.00 0.00 H new ATOM 0 HA ALA A 29 -16.488 4.721 -5.451 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -16.622 7.183 -5.654 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -17.595 6.579 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -16.017 7.346 -3.988 1.00 0.00 H new ATOM 441 N GLU A 30 -14.437 6.176 -6.539 1.00 0.00 N ATOM 442 CA GLU A 30 -13.165 6.391 -7.219 1.00 0.00 C ATOM 443 C GLU A 30 -13.127 7.765 -7.881 1.00 0.00 C ATOM 444 O GLU A 30 -14.011 8.114 -8.663 1.00 0.00 O ATOM 445 CB GLU A 30 -12.932 5.301 -8.268 1.00 0.00 C ATOM 446 CG GLU A 30 -11.543 5.336 -8.883 1.00 0.00 C ATOM 447 CD GLU A 30 -10.545 4.486 -8.120 1.00 0.00 C ATOM 448 OE1 GLU A 30 -10.968 3.493 -7.493 1.00 0.00 O ATOM 449 OE2 GLU A 30 -9.341 4.816 -8.151 1.00 0.00 O ATOM 0 H GLU A 30 -15.244 6.575 -7.018 1.00 0.00 H new ATOM 0 HA GLU A 30 -12.371 6.344 -6.473 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -13.092 4.326 -7.808 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -13.674 5.406 -9.060 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.598 4.988 -9.914 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.189 6.366 -8.913 1.00 0.00 H new ATOM 456 N VAL A 31 -12.096 8.541 -7.562 1.00 0.00 N ATOM 457 CA VAL A 31 -11.941 9.877 -8.125 1.00 0.00 C ATOM 458 C VAL A 31 -11.944 9.834 -9.649 1.00 0.00 C ATOM 459 O VAL A 31 -10.985 9.376 -10.268 1.00 0.00 O ATOM 460 CB VAL A 31 -10.638 10.541 -7.643 1.00 0.00 C ATOM 461 CG1 VAL A 31 -10.511 11.945 -8.215 1.00 0.00 C ATOM 462 CG2 VAL A 31 -10.585 10.569 -6.123 1.00 0.00 C ATOM 0 H VAL A 31 -11.355 8.267 -6.916 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.790 10.467 -7.779 1.00 0.00 H new ATOM 0 HB VAL A 31 -9.795 9.950 -8.002 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -9.584 12.399 -7.864 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.500 11.895 -9.304 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.357 12.549 -7.888 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -9.657 11.042 -5.800 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.434 11.136 -5.740 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -10.626 9.550 -5.739 1.00 0.00 H new ATOM 472 N GLU A 32 -13.029 10.316 -10.247 1.00 0.00 N ATOM 473 CA GLU A 32 -13.156 10.333 -11.699 1.00 0.00 C ATOM 474 C GLU A 32 -12.408 11.520 -12.298 1.00 0.00 C ATOM 475 O GLU A 32 -11.620 11.365 -13.230 1.00 0.00 O ATOM 476 CB GLU A 32 -14.631 10.389 -12.104 1.00 0.00 C ATOM 477 CG GLU A 32 -14.904 9.828 -13.489 1.00 0.00 C ATOM 478 CD GLU A 32 -14.278 10.662 -14.590 1.00 0.00 C ATOM 479 OE1 GLU A 32 -14.696 11.826 -14.764 1.00 0.00 O ATOM 480 OE2 GLU A 32 -13.369 10.151 -15.278 1.00 0.00 O ATOM 0 H GLU A 32 -13.832 10.700 -9.748 1.00 0.00 H new ATOM 0 HA GLU A 32 -12.714 9.415 -12.086 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -15.221 9.834 -11.374 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -14.970 11.424 -12.067 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -14.520 8.810 -13.547 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -15.981 9.772 -13.648 1.00 0.00 H new ATOM 487 N ALA A 33 -12.661 12.706 -11.754 1.00 0.00 N ATOM 488 CA ALA A 33 -12.011 13.920 -12.232 1.00 0.00 C ATOM 489 C ALA A 33 -12.239 15.081 -11.270 1.00 0.00 C ATOM 490 O ALA A 33 -13.350 15.282 -10.777 1.00 0.00 O ATOM 491 CB ALA A 33 -12.516 14.277 -13.622 1.00 0.00 C ATOM 0 H ALA A 33 -13.311 12.852 -10.982 1.00 0.00 H new ATOM 0 HA ALA A 33 -10.939 13.731 -12.284 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.022 15.186 -13.966 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.295 13.461 -14.310 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.593 14.441 -13.587 1.00 0.00 H new ATOM 497 N LEU A 34 -11.182 15.841 -11.005 1.00 0.00 N ATOM 498 CA LEU A 34 -11.267 16.982 -10.101 1.00 0.00 C ATOM 499 C LEU A 34 -11.723 18.233 -10.844 1.00 0.00 C ATOM 500 O LEU A 34 -11.794 18.247 -12.073 1.00 0.00 O ATOM 501 CB LEU A 34 -9.912 17.234 -9.437 1.00 0.00 C ATOM 502 CG LEU A 34 -9.160 15.994 -8.954 1.00 0.00 C ATOM 503 CD1 LEU A 34 -7.663 16.258 -8.914 1.00 0.00 C ATOM 504 CD2 LEU A 34 -9.664 15.565 -7.583 1.00 0.00 C ATOM 0 H LEU A 34 -10.256 15.687 -11.404 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.004 16.750 -9.332 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.277 17.767 -10.145 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.065 17.896 -8.585 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.346 15.183 -9.658 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -7.145 15.364 -8.568 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.312 16.517 -9.913 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.457 17.083 -8.232 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.118 14.681 -7.255 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.508 16.374 -6.869 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.727 15.333 -7.642 1.00 0.00 H new ATOM 516 N HIS A 35 -12.030 19.284 -10.090 1.00 0.00 N ATOM 517 CA HIS A 35 -12.477 20.542 -10.678 1.00 0.00 C ATOM 518 C HIS A 35 -11.349 21.569 -10.685 1.00 0.00 C ATOM 519 O HIS A 35 -10.529 21.612 -9.768 1.00 0.00 O ATOM 520 CB HIS A 35 -13.678 21.092 -9.907 1.00 0.00 C ATOM 521 CG HIS A 35 -14.260 22.332 -10.511 1.00 0.00 C ATOM 522 ND1 HIS A 35 -14.836 23.335 -9.760 1.00 0.00 N ATOM 523 CD2 HIS A 35 -14.352 22.730 -11.801 1.00 0.00 C ATOM 524 CE1 HIS A 35 -15.259 24.296 -10.563 1.00 0.00 C ATOM 525 NE2 HIS A 35 -14.976 23.953 -11.807 1.00 0.00 N ATOM 0 H HIS A 35 -11.977 19.290 -9.071 1.00 0.00 H new ATOM 0 HA HIS A 35 -12.775 20.347 -11.708 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -14.450 20.324 -9.858 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -13.375 21.305 -8.882 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -14.000 22.187 -12.665 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -15.752 25.206 -10.255 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -15.187 24.507 -12.637 1.00 0.00 H new ATOM 534 N SER A 36 -11.313 22.395 -11.726 1.00 0.00 N ATOM 535 CA SER A 36 -10.283 23.419 -11.855 1.00 0.00 C ATOM 536 C SER A 36 -10.150 24.221 -10.564 1.00 0.00 C ATOM 537 O SER A 36 -9.079 24.272 -9.959 1.00 0.00 O ATOM 538 CB SER A 36 -10.608 24.356 -13.019 1.00 0.00 C ATOM 539 OG SER A 36 -9.758 25.490 -13.014 1.00 0.00 O ATOM 0 H SER A 36 -11.986 22.375 -12.493 1.00 0.00 H new ATOM 0 HA SER A 36 -9.334 22.921 -12.053 1.00 0.00 H new ATOM 0 HB2 SER A 36 -10.499 23.820 -13.962 1.00 0.00 H new ATOM 0 HB3 SER A 36 -11.648 24.677 -12.952 1.00 0.00 H new ATOM 0 HG SER A 36 -9.985 26.072 -13.769 1.00 0.00 H new ATOM 545 N SER A 37 -11.246 24.846 -10.147 1.00 0.00 N ATOM 546 CA SER A 37 -11.252 25.649 -8.930 1.00 0.00 C ATOM 547 C SER A 37 -10.587 24.899 -7.780 1.00 0.00 C ATOM 548 O SER A 37 -9.619 25.377 -7.190 1.00 0.00 O ATOM 549 CB SER A 37 -12.686 26.023 -8.548 1.00 0.00 C ATOM 550 OG SER A 37 -12.724 27.262 -7.860 1.00 0.00 O ATOM 0 H SER A 37 -12.142 24.812 -10.634 1.00 0.00 H new ATOM 0 HA SER A 37 -10.685 26.560 -9.123 1.00 0.00 H new ATOM 0 HB2 SER A 37 -13.301 26.083 -9.446 1.00 0.00 H new ATOM 0 HB3 SER A 37 -13.114 25.242 -7.920 1.00 0.00 H new ATOM 0 HG SER A 37 -13.651 27.479 -7.629 1.00 0.00 H new ATOM 556 N GLY A 38 -11.114 23.719 -7.468 1.00 0.00 N ATOM 557 CA GLY A 38 -10.559 22.920 -6.391 1.00 0.00 C ATOM 558 C GLY A 38 -11.507 22.795 -5.215 1.00 0.00 C ATOM 559 O GLY A 38 -11.079 22.799 -4.061 1.00 0.00 O ATOM 0 H GLY A 38 -11.915 23.302 -7.942 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.318 21.926 -6.767 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.624 23.368 -6.054 1.00 0.00 H new ATOM 563 N MET A 39 -12.799 22.684 -5.507 1.00 0.00 N ATOM 564 CA MET A 39 -13.810 22.558 -4.464 1.00 0.00 C ATOM 565 C MET A 39 -14.545 21.226 -4.578 1.00 0.00 C ATOM 566 O MET A 39 -14.611 20.457 -3.617 1.00 0.00 O ATOM 567 CB MET A 39 -14.810 23.713 -4.550 1.00 0.00 C ATOM 568 CG MET A 39 -14.233 25.049 -4.110 1.00 0.00 C ATOM 569 SD MET A 39 -14.250 25.257 -2.319 1.00 0.00 S ATOM 570 CE MET A 39 -16.006 25.150 -1.982 1.00 0.00 C ATOM 0 H MET A 39 -13.170 22.679 -6.457 1.00 0.00 H new ATOM 0 HA MET A 39 -13.306 22.594 -3.498 1.00 0.00 H new ATOM 0 HB2 MET A 39 -15.165 23.800 -5.577 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.677 23.479 -3.932 1.00 0.00 H new ATOM 0 HG2 MET A 39 -13.208 25.135 -4.472 1.00 0.00 H new ATOM 0 HG3 MET A 39 -14.803 25.856 -4.571 1.00 0.00 H new ATOM 0 HE1 MET A 39 -16.286 25.919 -1.262 1.00 0.00 H new ATOM 0 HE2 MET A 39 -16.564 25.299 -2.907 1.00 0.00 H new ATOM 0 HE3 MET A 39 -16.239 24.167 -1.572 1.00 0.00 H new ATOM 580 N THR A 40 -15.095 20.957 -5.757 1.00 0.00 N ATOM 581 CA THR A 40 -15.826 19.718 -5.995 1.00 0.00 C ATOM 582 C THR A 40 -15.103 18.840 -7.011 1.00 0.00 C ATOM 583 O THR A 40 -14.201 19.299 -7.712 1.00 0.00 O ATOM 584 CB THR A 40 -17.255 19.997 -6.499 1.00 0.00 C ATOM 585 OG1 THR A 40 -17.208 20.795 -7.687 1.00 0.00 O ATOM 586 CG2 THR A 40 -18.074 20.711 -5.435 1.00 0.00 C ATOM 0 H THR A 40 -15.048 21.581 -6.563 1.00 0.00 H new ATOM 0 HA THR A 40 -15.881 19.195 -5.040 1.00 0.00 H new ATOM 0 HB THR A 40 -17.731 19.042 -6.722 1.00 0.00 H new ATOM 0 HG1 THR A 40 -18.120 20.967 -8.002 1.00 0.00 H new ATOM 0 HG21 THR A 40 -19.079 20.897 -5.814 1.00 0.00 H new ATOM 0 HG22 THR A 40 -18.132 20.089 -4.542 1.00 0.00 H new ATOM 0 HG23 THR A 40 -17.599 21.660 -5.186 1.00 0.00 H new ATOM 594 N ALA A 41 -15.506 17.576 -7.086 1.00 0.00 N ATOM 595 CA ALA A 41 -14.899 16.635 -8.018 1.00 0.00 C ATOM 596 C ALA A 41 -15.857 15.497 -8.352 1.00 0.00 C ATOM 597 O ALA A 41 -16.695 15.117 -7.534 1.00 0.00 O ATOM 598 CB ALA A 41 -13.603 16.083 -7.442 1.00 0.00 C ATOM 0 H ALA A 41 -16.251 17.180 -6.512 1.00 0.00 H new ATOM 0 HA ALA A 41 -14.676 17.170 -8.941 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.160 15.381 -8.149 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.907 16.902 -7.260 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -13.812 15.569 -6.503 1.00 0.00 H new ATOM 604 N VAL A 42 -15.730 14.957 -9.560 1.00 0.00 N ATOM 605 CA VAL A 42 -16.585 13.862 -10.003 1.00 0.00 C ATOM 606 C VAL A 42 -16.034 12.516 -9.547 1.00 0.00 C ATOM 607 O VAL A 42 -14.967 12.088 -9.988 1.00 0.00 O ATOM 608 CB VAL A 42 -16.734 13.851 -11.536 1.00 0.00 C ATOM 609 CG1 VAL A 42 -17.658 12.725 -11.974 1.00 0.00 C ATOM 610 CG2 VAL A 42 -17.247 15.195 -12.030 1.00 0.00 C ATOM 0 H VAL A 42 -15.043 15.260 -10.250 1.00 0.00 H new ATOM 0 HA VAL A 42 -17.564 14.022 -9.552 1.00 0.00 H new ATOM 0 HB VAL A 42 -15.753 13.677 -11.978 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -17.751 12.733 -13.060 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -17.245 11.769 -11.652 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -18.641 12.865 -11.524 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -17.346 15.170 -13.115 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -18.219 15.401 -11.581 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -16.544 15.979 -11.748 1.00 0.00 H new ATOM 620 N VAL A 43 -16.769 11.851 -8.661 1.00 0.00 N ATOM 621 CA VAL A 43 -16.354 10.551 -8.146 1.00 0.00 C ATOM 622 C VAL A 43 -17.316 9.454 -8.588 1.00 0.00 C ATOM 623 O VAL A 43 -18.517 9.684 -8.726 1.00 0.00 O ATOM 624 CB VAL A 43 -16.271 10.558 -6.608 1.00 0.00 C ATOM 625 CG1 VAL A 43 -15.138 11.457 -6.139 1.00 0.00 C ATOM 626 CG2 VAL A 43 -17.597 10.997 -6.005 1.00 0.00 C ATOM 0 H VAL A 43 -17.654 12.191 -8.285 1.00 0.00 H new ATOM 0 HA VAL A 43 -15.364 10.348 -8.555 1.00 0.00 H new ATOM 0 HB VAL A 43 -16.062 9.544 -6.268 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -15.095 11.450 -5.050 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -14.193 11.092 -6.542 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -15.313 12.475 -6.488 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -17.520 10.996 -4.918 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -17.839 12.002 -6.351 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -18.383 10.308 -6.314 1.00 0.00 H new ATOM 636 N LYS A 44 -16.779 8.258 -8.807 1.00 0.00 N ATOM 637 CA LYS A 44 -17.589 7.122 -9.231 1.00 0.00 C ATOM 638 C LYS A 44 -17.838 6.167 -8.068 1.00 0.00 C ATOM 639 O LYS A 44 -16.900 5.716 -7.410 1.00 0.00 O ATOM 640 CB LYS A 44 -16.899 6.378 -10.377 1.00 0.00 C ATOM 641 CG LYS A 44 -17.775 5.322 -11.031 1.00 0.00 C ATOM 642 CD LYS A 44 -17.392 5.102 -12.485 1.00 0.00 C ATOM 643 CE LYS A 44 -17.750 3.699 -12.949 1.00 0.00 C ATOM 644 NZ LYS A 44 -16.909 2.664 -12.288 1.00 0.00 N ATOM 0 H LYS A 44 -15.786 8.051 -8.698 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.550 7.502 -9.578 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.588 7.100 -11.133 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.994 5.904 -9.998 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -17.685 4.383 -10.484 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -18.820 5.627 -10.971 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.901 5.835 -13.111 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.322 5.265 -12.609 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -18.801 3.503 -12.736 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -17.626 3.631 -14.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -16.904 1.800 -12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -15.937 3.019 -12.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.298 2.449 -11.348 1.00 0.00 H new ATOM 658 N PHE A 45 -19.108 5.861 -7.821 1.00 0.00 N ATOM 659 CA PHE A 45 -19.480 4.959 -6.738 1.00 0.00 C ATOM 660 C PHE A 45 -19.397 3.504 -7.189 1.00 0.00 C ATOM 661 O PHE A 45 -20.053 3.101 -8.150 1.00 0.00 O ATOM 662 CB PHE A 45 -20.895 5.273 -6.248 1.00 0.00 C ATOM 663 CG PHE A 45 -20.957 6.440 -5.304 1.00 0.00 C ATOM 664 CD1 PHE A 45 -20.446 6.337 -4.020 1.00 0.00 C ATOM 665 CD2 PHE A 45 -21.528 7.639 -5.700 1.00 0.00 C ATOM 666 CE1 PHE A 45 -20.502 7.409 -3.149 1.00 0.00 C ATOM 667 CE2 PHE A 45 -21.586 8.714 -4.834 1.00 0.00 C ATOM 668 CZ PHE A 45 -21.073 8.599 -3.556 1.00 0.00 C ATOM 0 H PHE A 45 -19.896 6.225 -8.356 1.00 0.00 H new ATOM 0 HA PHE A 45 -18.778 5.107 -5.918 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -21.532 5.478 -7.109 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -21.303 4.392 -5.752 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -19.999 5.409 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -21.932 7.734 -6.697 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -20.100 7.316 -2.151 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -22.032 9.644 -5.156 1.00 0.00 H new ATOM 0 HZ PHE A 45 -21.118 9.438 -2.877 1.00 0.00 H new ATOM 678 N THR A 46 -18.585 2.718 -6.488 1.00 0.00 N ATOM 679 CA THR A 46 -18.414 1.309 -6.816 1.00 0.00 C ATOM 680 C THR A 46 -19.715 0.538 -6.626 1.00 0.00 C ATOM 681 O THR A 46 -19.981 -0.434 -7.334 1.00 0.00 O ATOM 682 CB THR A 46 -17.315 0.660 -5.952 1.00 0.00 C ATOM 683 OG1 THR A 46 -16.755 -0.465 -6.637 1.00 0.00 O ATOM 684 CG2 THR A 46 -17.875 0.216 -4.609 1.00 0.00 C ATOM 0 H THR A 46 -18.035 3.034 -5.689 1.00 0.00 H new ATOM 0 HA THR A 46 -18.117 1.263 -7.864 1.00 0.00 H new ATOM 0 HB THR A 46 -16.536 1.402 -5.775 1.00 0.00 H new ATOM 0 HG1 THR A 46 -16.056 -0.871 -6.082 1.00 0.00 H new ATOM 0 HG21 THR A 46 -17.081 -0.239 -4.016 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.275 1.080 -4.078 1.00 0.00 H new ATOM 0 HG23 THR A 46 -18.671 -0.511 -4.769 1.00 0.00 H new ATOM 692 N ASP A 47 -20.523 0.978 -5.668 1.00 0.00 N ATOM 693 CA ASP A 47 -21.799 0.329 -5.386 1.00 0.00 C ATOM 694 C ASP A 47 -22.508 -0.059 -6.680 1.00 0.00 C ATOM 695 O ASP A 47 -22.950 -1.197 -6.839 1.00 0.00 O ATOM 696 CB ASP A 47 -22.693 1.254 -4.558 1.00 0.00 C ATOM 697 CG ASP A 47 -22.492 1.069 -3.066 1.00 0.00 C ATOM 698 OD1 ASP A 47 -21.379 1.352 -2.578 1.00 0.00 O ATOM 699 OD2 ASP A 47 -23.449 0.639 -2.388 1.00 0.00 O ATOM 0 H ASP A 47 -20.318 1.781 -5.074 1.00 0.00 H new ATOM 0 HA ASP A 47 -21.600 -0.578 -4.815 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -22.484 2.290 -4.824 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -23.737 1.065 -4.807 1.00 0.00 H new ATOM 704 N TYR A 48 -22.613 0.893 -7.599 1.00 0.00 N ATOM 705 CA TYR A 48 -23.272 0.651 -8.878 1.00 0.00 C ATOM 706 C TYR A 48 -22.406 1.135 -10.037 1.00 0.00 C ATOM 707 O TYR A 48 -22.412 0.549 -11.118 1.00 0.00 O ATOM 708 CB TYR A 48 -24.632 1.351 -8.915 1.00 0.00 C ATOM 709 CG TYR A 48 -25.443 1.165 -7.653 1.00 0.00 C ATOM 710 CD1 TYR A 48 -25.255 1.994 -6.554 1.00 0.00 C ATOM 711 CD2 TYR A 48 -26.399 0.161 -7.560 1.00 0.00 C ATOM 712 CE1 TYR A 48 -25.993 1.828 -5.398 1.00 0.00 C ATOM 713 CE2 TYR A 48 -27.143 -0.012 -6.409 1.00 0.00 C ATOM 714 CZ TYR A 48 -26.937 0.824 -5.331 1.00 0.00 C ATOM 715 OH TYR A 48 -27.675 0.655 -4.182 1.00 0.00 O ATOM 0 H TYR A 48 -22.251 1.839 -7.483 1.00 0.00 H new ATOM 0 HA TYR A 48 -23.421 -0.424 -8.984 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -24.478 2.417 -9.084 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -25.203 0.973 -9.763 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -24.519 2.782 -6.604 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -26.563 -0.495 -8.402 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -25.832 2.480 -4.552 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -27.882 -0.798 -6.353 1.00 0.00 H new ATOM 0 HH TYR A 48 -28.296 -0.094 -4.299 1.00 0.00 H new ATOM 725 N GLY A 49 -21.661 2.211 -9.801 1.00 0.00 N ATOM 726 CA GLY A 49 -20.799 2.757 -10.834 1.00 0.00 C ATOM 727 C GLY A 49 -21.380 4.001 -11.475 1.00 0.00 C ATOM 728 O GLY A 49 -21.247 4.205 -12.681 1.00 0.00 O ATOM 0 H GLY A 49 -21.639 2.714 -8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -19.826 2.994 -10.403 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -20.632 2.001 -11.601 1.00 0.00 H new ATOM 732 N ASN A 50 -22.027 4.835 -10.668 1.00 0.00 N ATOM 733 CA ASN A 50 -22.633 6.065 -11.165 1.00 0.00 C ATOM 734 C ASN A 50 -21.828 7.284 -10.724 1.00 0.00 C ATOM 735 O ASN A 50 -21.256 7.302 -9.634 1.00 0.00 O ATOM 736 CB ASN A 50 -24.075 6.185 -10.667 1.00 0.00 C ATOM 737 CG ASN A 50 -24.182 6.037 -9.162 1.00 0.00 C ATOM 738 OD1 ASN A 50 -24.187 4.924 -8.635 1.00 0.00 O ATOM 739 ND2 ASN A 50 -24.267 7.162 -8.462 1.00 0.00 N ATOM 0 H ASN A 50 -22.145 4.682 -9.667 1.00 0.00 H new ATOM 0 HA ASN A 50 -22.634 6.026 -12.254 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -24.479 7.153 -10.964 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -24.687 5.423 -11.149 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -24.340 7.126 -7.445 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -24.259 8.063 -8.941 1.00 0.00 H new ATOM 746 N TYR A 51 -21.788 8.300 -11.579 1.00 0.00 N ATOM 747 CA TYR A 51 -21.052 9.522 -11.280 1.00 0.00 C ATOM 748 C TYR A 51 -21.887 10.463 -10.416 1.00 0.00 C ATOM 749 O TYR A 51 -23.104 10.551 -10.574 1.00 0.00 O ATOM 750 CB TYR A 51 -20.645 10.227 -12.574 1.00 0.00 C ATOM 751 CG TYR A 51 -19.787 9.376 -13.483 1.00 0.00 C ATOM 752 CD1 TYR A 51 -18.538 8.927 -13.071 1.00 0.00 C ATOM 753 CD2 TYR A 51 -20.225 9.021 -14.753 1.00 0.00 C ATOM 754 CE1 TYR A 51 -17.750 8.150 -13.899 1.00 0.00 C ATOM 755 CE2 TYR A 51 -19.445 8.243 -15.586 1.00 0.00 C ATOM 756 CZ TYR A 51 -18.208 7.811 -15.155 1.00 0.00 C ATOM 757 OH TYR A 51 -17.427 7.036 -15.981 1.00 0.00 O ATOM 0 H TYR A 51 -22.257 8.301 -12.485 1.00 0.00 H new ATOM 0 HA TYR A 51 -20.154 9.249 -10.725 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -21.544 10.527 -13.113 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -20.103 11.139 -12.326 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -18.177 9.190 -12.088 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -21.192 9.359 -15.095 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -16.781 7.810 -13.564 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -19.802 7.974 -16.569 1.00 0.00 H new ATOM 0 HH TYR A 51 -17.895 6.887 -16.829 1.00 0.00 H new ATOM 767 N GLU A 52 -21.222 11.164 -9.503 1.00 0.00 N ATOM 768 CA GLU A 52 -21.902 12.099 -8.614 1.00 0.00 C ATOM 769 C GLU A 52 -20.968 13.231 -8.197 1.00 0.00 C ATOM 770 O GLU A 52 -19.831 12.993 -7.790 1.00 0.00 O ATOM 771 CB GLU A 52 -22.423 11.370 -7.373 1.00 0.00 C ATOM 772 CG GLU A 52 -23.694 10.575 -7.623 1.00 0.00 C ATOM 773 CD GLU A 52 -24.838 11.443 -8.109 1.00 0.00 C ATOM 774 OE1 GLU A 52 -24.971 12.581 -7.613 1.00 0.00 O ATOM 775 OE2 GLU A 52 -25.601 10.984 -8.986 1.00 0.00 O ATOM 0 H GLU A 52 -20.214 11.102 -9.360 1.00 0.00 H new ATOM 0 HA GLU A 52 -22.745 12.528 -9.156 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -21.649 10.696 -7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -22.610 12.100 -6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -23.493 9.798 -8.361 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -23.990 10.072 -6.703 1.00 0.00 H new ATOM 782 N GLU A 53 -21.457 14.463 -8.303 1.00 0.00 N ATOM 783 CA GLU A 53 -20.665 15.632 -7.938 1.00 0.00 C ATOM 784 C GLU A 53 -20.664 15.838 -6.426 1.00 0.00 C ATOM 785 O GLU A 53 -21.689 16.176 -5.834 1.00 0.00 O ATOM 786 CB GLU A 53 -21.209 16.881 -8.634 1.00 0.00 C ATOM 787 CG GLU A 53 -20.346 18.115 -8.433 1.00 0.00 C ATOM 788 CD GLU A 53 -20.901 19.337 -9.138 1.00 0.00 C ATOM 789 OE1 GLU A 53 -21.103 19.270 -10.369 1.00 0.00 O ATOM 790 OE2 GLU A 53 -21.133 20.360 -8.460 1.00 0.00 O ATOM 0 H GLU A 53 -22.396 14.677 -8.638 1.00 0.00 H new ATOM 0 HA GLU A 53 -19.639 15.461 -8.264 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -21.299 16.681 -9.702 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -22.213 17.086 -8.262 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -20.260 18.323 -7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -19.340 17.914 -8.801 1.00 0.00 H new ATOM 797 N VAL A 54 -19.506 15.632 -5.807 1.00 0.00 N ATOM 798 CA VAL A 54 -19.370 15.796 -4.365 1.00 0.00 C ATOM 799 C VAL A 54 -18.181 16.686 -4.022 1.00 0.00 C ATOM 800 O VAL A 54 -17.186 16.719 -4.748 1.00 0.00 O ATOM 801 CB VAL A 54 -19.201 14.438 -3.659 1.00 0.00 C ATOM 802 CG1 VAL A 54 -19.719 14.509 -2.231 1.00 0.00 C ATOM 803 CG2 VAL A 54 -19.911 13.341 -4.438 1.00 0.00 C ATOM 0 H VAL A 54 -18.648 15.351 -6.282 1.00 0.00 H new ATOM 0 HA VAL A 54 -20.287 16.269 -4.013 1.00 0.00 H new ATOM 0 HB VAL A 54 -18.138 14.198 -3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -19.591 13.540 -1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -19.161 15.266 -1.679 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -20.777 14.773 -2.240 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -19.781 12.388 -3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -20.974 13.574 -4.508 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -19.488 13.274 -5.440 1.00 0.00 H new ATOM 813 N LEU A 55 -18.289 17.407 -2.912 1.00 0.00 N ATOM 814 CA LEU A 55 -17.222 18.299 -2.471 1.00 0.00 C ATOM 815 C LEU A 55 -16.012 17.504 -1.991 1.00 0.00 C ATOM 816 O LEU A 55 -16.155 16.449 -1.371 1.00 0.00 O ATOM 817 CB LEU A 55 -17.723 19.213 -1.352 1.00 0.00 C ATOM 818 CG LEU A 55 -18.347 20.537 -1.795 1.00 0.00 C ATOM 819 CD1 LEU A 55 -19.353 21.025 -0.765 1.00 0.00 C ATOM 820 CD2 LEU A 55 -17.267 21.584 -2.026 1.00 0.00 C ATOM 0 H LEU A 55 -19.105 17.392 -2.300 1.00 0.00 H new ATOM 0 HA LEU A 55 -16.919 18.910 -3.321 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.461 18.665 -0.766 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -16.887 19.433 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 55 -18.873 20.372 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -19.786 21.968 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -20.144 20.284 -0.649 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.852 21.174 0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -17.729 22.520 -2.341 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -16.713 21.746 -1.101 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -16.584 21.237 -2.802 1.00 0.00 H new ATOM 832 N LEU A 56 -14.821 18.018 -2.278 1.00 0.00 N ATOM 833 CA LEU A 56 -13.585 17.357 -1.873 1.00 0.00 C ATOM 834 C LEU A 56 -13.480 17.284 -0.353 1.00 0.00 C ATOM 835 O LEU A 56 -12.757 16.448 0.189 1.00 0.00 O ATOM 836 CB LEU A 56 -12.376 18.100 -2.444 1.00 0.00 C ATOM 837 CG LEU A 56 -12.334 18.244 -3.966 1.00 0.00 C ATOM 838 CD1 LEU A 56 -11.175 19.135 -4.386 1.00 0.00 C ATOM 839 CD2 LEU A 56 -12.226 16.878 -4.628 1.00 0.00 C ATOM 0 H LEU A 56 -14.685 18.890 -2.789 1.00 0.00 H new ATOM 0 HA LEU A 56 -13.599 16.341 -2.267 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.346 19.097 -2.004 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -11.472 17.583 -2.123 1.00 0.00 H new ATOM 0 HG LEU A 56 -13.262 18.712 -4.293 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -11.161 19.226 -5.472 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -11.295 20.123 -3.941 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.237 18.696 -4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -12.197 17.000 -5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -11.314 16.383 -4.294 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -13.089 16.272 -4.354 1.00 0.00 H new ATOM 851 N SER A 57 -14.207 18.163 0.329 1.00 0.00 N ATOM 852 CA SER A 57 -14.194 18.199 1.786 1.00 0.00 C ATOM 853 C SER A 57 -15.104 17.119 2.364 1.00 0.00 C ATOM 854 O SER A 57 -15.133 16.899 3.574 1.00 0.00 O ATOM 855 CB SER A 57 -14.636 19.576 2.287 1.00 0.00 C ATOM 856 OG SER A 57 -16.003 19.809 1.999 1.00 0.00 O ATOM 0 H SER A 57 -14.813 18.860 -0.105 1.00 0.00 H new ATOM 0 HA SER A 57 -13.174 18.008 2.121 1.00 0.00 H new ATOM 0 HB2 SER A 57 -14.471 19.645 3.362 1.00 0.00 H new ATOM 0 HB3 SER A 57 -14.026 20.349 1.820 1.00 0.00 H new ATOM 0 HG SER A 57 -16.261 20.694 2.331 1.00 0.00 H new ATOM 862 N ASN A 58 -15.845 16.448 1.489 1.00 0.00 N ATOM 863 CA ASN A 58 -16.757 15.391 1.911 1.00 0.00 C ATOM 864 C ASN A 58 -16.262 14.026 1.444 1.00 0.00 C ATOM 865 O ASN A 58 -17.046 13.089 1.290 1.00 0.00 O ATOM 866 CB ASN A 58 -18.162 15.651 1.363 1.00 0.00 C ATOM 867 CG ASN A 58 -18.739 16.965 1.854 1.00 0.00 C ATOM 868 OD1 ASN A 58 -18.143 17.644 2.690 1.00 0.00 O ATOM 869 ND2 ASN A 58 -19.906 17.329 1.334 1.00 0.00 N ATOM 0 H ASN A 58 -15.832 16.617 0.483 1.00 0.00 H new ATOM 0 HA ASN A 58 -16.793 15.391 3.000 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -18.129 15.656 0.274 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -18.821 14.835 1.658 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -20.344 18.203 1.625 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -20.364 16.734 0.643 1.00 0.00 H new ATOM 876 N ILE A 59 -14.956 13.922 1.220 1.00 0.00 N ATOM 877 CA ILE A 59 -14.356 12.672 0.771 1.00 0.00 C ATOM 878 C ILE A 59 -13.327 12.164 1.776 1.00 0.00 C ATOM 879 O ILE A 59 -12.514 12.932 2.291 1.00 0.00 O ATOM 880 CB ILE A 59 -13.679 12.833 -0.602 1.00 0.00 C ATOM 881 CG1 ILE A 59 -14.495 13.774 -1.491 1.00 0.00 C ATOM 882 CG2 ILE A 59 -13.509 11.478 -1.272 1.00 0.00 C ATOM 883 CD1 ILE A 59 -13.999 13.840 -2.918 1.00 0.00 C ATOM 0 H ILE A 59 -14.294 14.688 1.342 1.00 0.00 H new ATOM 0 HA ILE A 59 -15.165 11.947 0.685 1.00 0.00 H new ATOM 0 HB ILE A 59 -12.691 13.269 -0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -15.535 13.449 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -14.474 14.775 -1.061 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -13.029 11.609 -2.242 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -12.890 10.837 -0.644 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -14.486 11.015 -1.411 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -14.625 14.526 -3.489 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -12.968 14.195 -2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -14.046 12.847 -3.366 1.00 0.00 H new ATOM 895 N LYS A 60 -13.366 10.865 2.050 1.00 0.00 N ATOM 896 CA LYS A 60 -12.436 10.252 2.990 1.00 0.00 C ATOM 897 C LYS A 60 -11.525 9.253 2.283 1.00 0.00 C ATOM 898 O LYS A 60 -11.963 8.460 1.449 1.00 0.00 O ATOM 899 CB LYS A 60 -13.203 9.551 4.114 1.00 0.00 C ATOM 900 CG LYS A 60 -14.510 10.235 4.477 1.00 0.00 C ATOM 901 CD LYS A 60 -14.283 11.416 5.405 1.00 0.00 C ATOM 902 CE LYS A 60 -14.066 12.704 4.626 1.00 0.00 C ATOM 903 NZ LYS A 60 -14.547 13.895 5.379 1.00 0.00 N ATOM 0 H LYS A 60 -14.033 10.215 1.634 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.818 11.042 3.417 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -13.411 8.524 3.815 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -12.570 9.503 5.000 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -15.008 10.575 3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -15.176 9.518 4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -15.142 11.530 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.417 11.222 6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -13.005 12.819 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.588 12.643 3.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.381 14.753 4.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.565 13.797 5.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -14.031 13.968 6.279 1.00 0.00 H new ATOM 917 N PRO A 61 -10.228 9.290 2.622 1.00 0.00 N ATOM 918 CA PRO A 61 -9.230 8.393 2.032 1.00 0.00 C ATOM 919 C PRO A 61 -9.408 6.949 2.486 1.00 0.00 C ATOM 920 O PRO A 61 -9.641 6.682 3.665 1.00 0.00 O ATOM 921 CB PRO A 61 -7.902 8.955 2.545 1.00 0.00 C ATOM 922 CG PRO A 61 -8.252 9.660 3.810 1.00 0.00 C ATOM 923 CD PRO A 61 -9.637 10.210 3.608 1.00 0.00 C ATOM 0 HA PRO A 61 -9.304 8.360 0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -7.178 8.160 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -7.455 9.638 1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.224 8.976 4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -7.542 10.459 4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.205 10.221 4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.612 11.235 3.237 1.00 0.00 H new ATOM 931 N VAL A 62 -9.297 6.019 1.542 1.00 0.00 N ATOM 932 CA VAL A 62 -9.445 4.600 1.845 1.00 0.00 C ATOM 933 C VAL A 62 -8.138 3.850 1.615 1.00 0.00 C ATOM 934 O VAL A 62 -7.463 4.055 0.607 1.00 0.00 O ATOM 935 CB VAL A 62 -10.551 3.956 0.989 1.00 0.00 C ATOM 936 CG1 VAL A 62 -10.309 4.225 -0.488 1.00 0.00 C ATOM 937 CG2 VAL A 62 -10.632 2.461 1.261 1.00 0.00 C ATOM 0 H VAL A 62 -9.105 6.223 0.561 1.00 0.00 H new ATOM 0 HA VAL A 62 -9.722 4.528 2.897 1.00 0.00 H new ATOM 0 HB VAL A 62 -11.506 4.405 1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -11.101 3.762 -1.077 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -10.306 5.300 -0.666 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -9.347 3.806 -0.781 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -11.419 2.022 0.648 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.678 1.994 1.016 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.857 2.295 2.314 1.00 0.00 H new