USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 355 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 28 TYR OH : rot 90:sc= -2.29 USER MOD Set 1.2: A 52 HIS : no HD1:sc= -1.31! K(o=-3.6!,f=-4.5) USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 33 ASN : amide:sc= -1.13 K(o=-1.1,f=-3.4!) USER MOD Single : A 9 ASN : amide:sc= -14.9! C(o=-15!,f=-22!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0408 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.663 K(o=-0.66,f=-2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.245 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.0104 F(o=-1.5,f=-0.01) USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= -0.741 (180deg=-0.844) USER MOD Single : A 46 ASN : amide:sc= -0.401 K(o=-0.4,f=-3.5!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 -0.119 9.789 3.452 1.00 0.00 N ATOM 150 CA ASN A 9 -0.877 9.748 4.735 1.00 0.00 C ATOM 151 C ASN A 9 -1.273 8.306 5.057 1.00 0.00 C ATOM 152 O ASN A 9 -0.873 7.751 6.062 1.00 0.00 O ATOM 153 CB ASN A 9 -2.139 10.602 4.596 1.00 0.00 C ATOM 154 CG ASN A 9 -2.706 10.437 3.182 1.00 0.00 C ATOM 155 OD1 ASN A 9 -3.662 9.713 2.978 1.00 0.00 O ATOM 156 ND2 ASN A 9 -2.157 11.083 2.191 1.00 0.00 N ATOM 0 HA ASN A 9 -0.252 10.136 5.540 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.880 10.300 5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.907 11.650 4.788 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.529 10.981 1.247 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.355 11.691 2.360 1.00 0.00 H new ATOM 163 N ALA A 10 -2.060 7.696 4.215 1.00 0.00 N ATOM 164 CA ALA A 10 -2.485 6.294 4.468 1.00 0.00 C ATOM 165 C ALA A 10 -1.380 5.332 4.026 1.00 0.00 C ATOM 166 O ALA A 10 -1.585 4.137 3.940 1.00 0.00 O ATOM 167 CB ALA A 10 -3.763 6.000 3.678 1.00 0.00 C ATOM 0 H ALA A 10 -2.428 8.112 3.359 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.674 6.160 5.533 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.076 4.972 3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.552 6.682 3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.572 6.136 2.613 1.00 0.00 H new ATOM 173 N LYS A 11 -0.211 5.839 3.728 1.00 0.00 N ATOM 174 CA LYS A 11 0.890 4.946 3.277 1.00 0.00 C ATOM 175 C LYS A 11 1.067 3.778 4.252 1.00 0.00 C ATOM 176 O LYS A 11 0.651 2.672 3.982 1.00 0.00 O ATOM 177 CB LYS A 11 2.196 5.741 3.187 1.00 0.00 C ATOM 178 CG LYS A 11 2.870 5.455 1.842 1.00 0.00 C ATOM 179 CD LYS A 11 4.371 5.744 1.948 1.00 0.00 C ATOM 180 CE LYS A 11 5.157 4.440 1.786 1.00 0.00 C ATOM 181 NZ LYS A 11 6.506 4.738 1.229 1.00 0.00 N ATOM 0 H LYS A 11 0.025 6.830 3.778 1.00 0.00 H new ATOM 0 HA LYS A 11 0.636 4.548 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.994 6.807 3.286 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.860 5.465 4.006 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.709 4.415 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.425 6.072 1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.669 6.458 1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.597 6.199 2.912 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.252 3.939 2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.621 3.760 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.040 3.852 1.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.405 5.199 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.017 5.372 1.876 1.00 0.00 H new ATOM 195 N GLU A 12 1.700 4.004 5.372 1.00 0.00 N ATOM 196 CA GLU A 12 1.920 2.888 6.339 1.00 0.00 C ATOM 197 C GLU A 12 0.738 2.759 7.304 1.00 0.00 C ATOM 198 O GLU A 12 0.560 1.739 7.940 1.00 0.00 O ATOM 199 CB GLU A 12 3.195 3.159 7.137 1.00 0.00 C ATOM 200 CG GLU A 12 3.778 1.835 7.634 1.00 0.00 C ATOM 201 CD GLU A 12 4.918 2.120 8.611 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.130 3.281 8.920 1.00 0.00 O ATOM 203 OE2 GLU A 12 5.560 1.173 9.036 1.00 0.00 O ATOM 0 H GLU A 12 2.073 4.909 5.659 1.00 0.00 H new ATOM 0 HA GLU A 12 2.014 1.957 5.780 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.923 3.678 6.514 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.976 3.812 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.004 1.244 8.123 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.144 1.247 6.792 1.00 0.00 H new ATOM 210 N ASP A 13 -0.071 3.773 7.428 1.00 0.00 N ATOM 211 CA ASP A 13 -1.228 3.676 8.362 1.00 0.00 C ATOM 212 C ASP A 13 -2.144 2.538 7.915 1.00 0.00 C ATOM 213 O ASP A 13 -2.669 1.796 8.721 1.00 0.00 O ATOM 214 CB ASP A 13 -2.007 4.994 8.358 1.00 0.00 C ATOM 215 CG ASP A 13 -2.753 5.152 9.685 1.00 0.00 C ATOM 216 OD1 ASP A 13 -2.150 4.902 10.715 1.00 0.00 O ATOM 217 OD2 ASP A 13 -3.916 5.522 9.647 1.00 0.00 O ATOM 0 H ASP A 13 0.017 4.658 6.928 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.865 3.478 9.370 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.325 5.831 8.211 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.713 5.008 7.528 1.00 0.00 H new ATOM 222 N ALA A 14 -2.335 2.390 6.636 1.00 0.00 N ATOM 223 CA ALA A 14 -3.211 1.297 6.137 1.00 0.00 C ATOM 224 C ALA A 14 -2.389 0.016 5.998 1.00 0.00 C ATOM 225 O ALA A 14 -2.804 -1.046 6.404 1.00 0.00 O ATOM 226 CB ALA A 14 -3.773 1.685 4.772 1.00 0.00 C ATOM 0 H ALA A 14 -1.922 2.980 5.913 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.030 1.134 6.838 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.416 0.886 4.403 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.353 2.603 4.865 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.952 1.843 4.072 1.00 0.00 H new ATOM 232 N ILE A 15 -1.227 0.117 5.421 1.00 0.00 N ATOM 233 CA ILE A 15 -0.364 -1.086 5.245 1.00 0.00 C ATOM 234 C ILE A 15 -0.221 -1.834 6.570 1.00 0.00 C ATOM 235 O ILE A 15 -0.019 -3.031 6.600 1.00 0.00 O ATOM 236 CB ILE A 15 1.021 -0.640 4.803 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.940 -0.025 3.410 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.950 -1.849 4.785 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.293 0.586 3.045 1.00 0.00 C ATOM 0 H ILE A 15 -0.833 0.986 5.061 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.820 -1.740 4.501 1.00 0.00 H new ATOM 0 HB ILE A 15 1.409 0.106 5.497 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.663 -0.786 2.680 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.164 0.740 3.383 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.946 -1.538 4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.005 -2.281 5.784 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.564 -2.594 4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.237 1.026 2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.551 1.359 3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.058 -0.191 3.056 1.00 0.00 H new ATOM 251 N ALA A 16 -0.297 -1.132 7.662 1.00 0.00 N ATOM 252 CA ALA A 16 -0.135 -1.796 8.990 1.00 0.00 C ATOM 253 C ALA A 16 -1.228 -2.844 9.191 1.00 0.00 C ATOM 254 O ALA A 16 -0.997 -3.901 9.745 1.00 0.00 O ATOM 255 CB ALA A 16 -0.230 -0.745 10.100 1.00 0.00 C ATOM 0 H ALA A 16 -0.464 -0.126 7.697 1.00 0.00 H new ATOM 0 HA ALA A 16 0.839 -2.285 9.026 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.112 -1.228 11.070 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.557 -0.003 9.966 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.203 -0.255 10.055 1.00 0.00 H new ATOM 261 N GLU A 17 -2.420 -2.548 8.767 1.00 0.00 N ATOM 262 CA GLU A 17 -3.543 -3.500 8.947 1.00 0.00 C ATOM 263 C GLU A 17 -3.556 -4.551 7.830 1.00 0.00 C ATOM 264 O GLU A 17 -4.386 -5.438 7.819 1.00 0.00 O ATOM 265 CB GLU A 17 -4.840 -2.705 8.911 1.00 0.00 C ATOM 266 CG GLU A 17 -5.993 -3.604 9.338 1.00 0.00 C ATOM 267 CD GLU A 17 -7.094 -2.759 9.982 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.693 -1.965 9.276 1.00 0.00 O ATOM 269 OE2 GLU A 17 -7.318 -2.922 11.170 1.00 0.00 O ATOM 0 H GLU A 17 -2.666 -1.676 8.298 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.430 -4.021 9.898 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.770 -1.843 9.575 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.016 -2.320 7.907 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.389 -4.138 8.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.639 -4.356 10.043 1.00 0.00 H new ATOM 276 N LEU A 18 -2.658 -4.464 6.887 1.00 0.00 N ATOM 277 CA LEU A 18 -2.651 -5.470 5.782 1.00 0.00 C ATOM 278 C LEU A 18 -1.614 -6.556 6.068 1.00 0.00 C ATOM 279 O LEU A 18 -1.826 -7.719 5.785 1.00 0.00 O ATOM 280 CB LEU A 18 -2.304 -4.783 4.458 1.00 0.00 C ATOM 281 CG LEU A 18 -3.562 -4.160 3.860 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.499 -5.267 3.373 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.266 -3.325 4.931 1.00 0.00 C ATOM 0 H LEU A 18 -1.934 -3.748 6.832 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.640 -5.922 5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.548 -4.015 4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.878 -5.506 3.762 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.292 -3.522 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.397 -4.821 2.946 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.994 -5.864 2.614 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.774 -5.906 4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.166 -2.877 4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.538 -3.965 5.771 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.596 -2.537 5.277 1.00 0.00 H new ATOM 295 N LYS A 19 -0.491 -6.188 6.616 1.00 0.00 N ATOM 296 CA LYS A 19 0.561 -7.200 6.910 1.00 0.00 C ATOM 297 C LYS A 19 -0.050 -8.371 7.683 1.00 0.00 C ATOM 298 O LYS A 19 0.291 -9.516 7.458 1.00 0.00 O ATOM 299 CB LYS A 19 1.667 -6.552 7.742 1.00 0.00 C ATOM 300 CG LYS A 19 2.814 -7.546 7.923 1.00 0.00 C ATOM 301 CD LYS A 19 2.808 -8.080 9.356 1.00 0.00 C ATOM 302 CE LYS A 19 4.176 -7.830 9.994 1.00 0.00 C ATOM 303 NZ LYS A 19 4.415 -8.835 11.067 1.00 0.00 N ATOM 0 H LYS A 19 -0.255 -5.230 6.873 1.00 0.00 H new ATOM 0 HA LYS A 19 0.980 -7.571 5.975 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.028 -5.650 7.248 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.277 -6.249 8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.710 -8.370 7.217 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.766 -7.061 7.709 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.028 -7.588 9.937 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.582 -9.146 9.358 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.959 -7.896 9.238 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.217 -6.823 10.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.345 -8.665 11.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.674 -8.751 11.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.393 -9.791 10.658 1.00 0.00 H new ATOM 317 N LYS A 20 -0.948 -8.103 8.591 1.00 0.00 N ATOM 318 CA LYS A 20 -1.571 -9.212 9.367 1.00 0.00 C ATOM 319 C LYS A 20 -2.515 -9.998 8.455 1.00 0.00 C ATOM 320 O LYS A 20 -2.679 -11.194 8.596 1.00 0.00 O ATOM 321 CB LYS A 20 -2.358 -8.637 10.546 1.00 0.00 C ATOM 322 CG LYS A 20 -2.124 -9.504 11.785 1.00 0.00 C ATOM 323 CD LYS A 20 -2.988 -8.994 12.940 1.00 0.00 C ATOM 324 CE LYS A 20 -4.449 -8.918 12.494 1.00 0.00 C ATOM 325 NZ LYS A 20 -5.308 -8.589 13.666 1.00 0.00 N ATOM 0 H LYS A 20 -1.276 -7.167 8.829 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.792 -9.874 9.745 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.044 -7.612 10.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.421 -8.605 10.307 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.369 -10.543 11.566 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.071 -9.478 12.066 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.894 -9.659 13.799 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.643 -8.010 13.259 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.565 -8.160 11.720 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.758 -9.868 12.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.302 -8.537 13.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.204 -9.328 14.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.018 -7.672 14.062 1.00 0.00 H new ATOM 339 N ALA A 21 -3.137 -9.335 7.519 1.00 0.00 N ATOM 340 CA ALA A 21 -4.070 -10.042 6.594 1.00 0.00 C ATOM 341 C ALA A 21 -3.330 -11.182 5.892 1.00 0.00 C ATOM 342 O ALA A 21 -3.932 -12.125 5.417 1.00 0.00 O ATOM 343 CB ALA A 21 -4.596 -9.055 5.548 1.00 0.00 C ATOM 0 H ALA A 21 -3.040 -8.333 7.354 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.905 -10.449 7.164 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.278 -9.571 4.872 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.125 -8.243 6.047 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.760 -8.648 4.979 1.00 0.00 H new ATOM 349 N GLY A 22 -2.029 -11.107 5.821 1.00 0.00 N ATOM 350 CA GLY A 22 -1.254 -12.189 5.147 1.00 0.00 C ATOM 351 C GLY A 22 -0.750 -11.687 3.792 1.00 0.00 C ATOM 352 O GLY A 22 0.370 -11.948 3.401 1.00 0.00 O ATOM 0 H GLY A 22 -1.469 -10.344 6.200 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.413 -12.491 5.771 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.882 -13.070 5.010 1.00 0.00 H new ATOM 356 N ILE A 23 -1.569 -10.969 3.073 1.00 0.00 N ATOM 357 CA ILE A 23 -1.136 -10.450 1.745 1.00 0.00 C ATOM 358 C ILE A 23 0.196 -9.714 1.897 1.00 0.00 C ATOM 359 O ILE A 23 0.235 -8.542 2.216 1.00 0.00 O ATOM 360 CB ILE A 23 -2.196 -9.487 1.208 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.506 -10.245 0.983 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.722 -8.888 -0.118 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.537 -9.301 0.361 1.00 0.00 C ATOM 0 H ILE A 23 -2.519 -10.719 3.348 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.013 -11.280 1.049 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.356 -8.687 1.931 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.337 -11.100 0.328 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.879 -10.637 1.929 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.479 -8.202 -0.499 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.789 -8.347 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.560 -9.687 -0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.471 -9.838 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.713 -8.461 1.033 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.162 -8.930 -0.593 1.00 0.00 H new ATOM 375 N THR A 24 1.289 -10.391 1.674 1.00 0.00 N ATOM 376 CA THR A 24 2.617 -9.728 1.810 1.00 0.00 C ATOM 377 C THR A 24 3.115 -9.276 0.436 1.00 0.00 C ATOM 378 O THR A 24 4.291 -9.045 0.237 1.00 0.00 O ATOM 379 CB THR A 24 3.616 -10.716 2.418 1.00 0.00 C ATOM 380 OG1 THR A 24 3.278 -12.036 2.018 1.00 0.00 O ATOM 381 CG2 THR A 24 3.567 -10.616 3.943 1.00 0.00 C ATOM 0 H THR A 24 1.320 -11.374 1.404 1.00 0.00 H new ATOM 0 HA THR A 24 2.522 -8.857 2.459 1.00 0.00 H new ATOM 0 HB THR A 24 4.621 -10.478 2.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.918 -12.669 2.405 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.278 -11.319 4.377 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.826 -9.603 4.250 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.562 -10.855 4.291 1.00 0.00 H new ATOM 389 N SER A 25 2.233 -9.150 -0.516 1.00 0.00 N ATOM 390 CA SER A 25 2.659 -8.713 -1.877 1.00 0.00 C ATOM 391 C SER A 25 3.286 -7.318 -1.800 1.00 0.00 C ATOM 392 O SER A 25 2.946 -6.519 -0.950 1.00 0.00 O ATOM 393 CB SER A 25 1.440 -8.672 -2.802 1.00 0.00 C ATOM 394 OG SER A 25 1.460 -9.806 -3.658 1.00 0.00 O ATOM 0 H SER A 25 1.235 -9.331 -0.411 1.00 0.00 H new ATOM 0 HA SER A 25 3.393 -9.417 -2.268 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.523 -8.663 -2.213 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.448 -7.756 -3.393 1.00 0.00 H new ATOM 0 HG SER A 25 0.679 -9.783 -4.250 1.00 0.00 H new ATOM 400 N ASP A 26 4.199 -7.018 -2.686 1.00 0.00 N ATOM 401 CA ASP A 26 4.847 -5.673 -2.669 1.00 0.00 C ATOM 402 C ASP A 26 4.144 -4.761 -3.676 1.00 0.00 C ATOM 403 O ASP A 26 4.401 -3.577 -3.738 1.00 0.00 O ATOM 404 CB ASP A 26 6.321 -5.807 -3.062 1.00 0.00 C ATOM 405 CG ASP A 26 7.137 -6.278 -1.856 1.00 0.00 C ATOM 406 OD1 ASP A 26 7.283 -5.504 -0.925 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.604 -7.404 -1.886 1.00 0.00 O ATOM 0 H ASP A 26 4.524 -7.646 -3.421 1.00 0.00 H new ATOM 0 HA ASP A 26 4.772 -5.249 -1.668 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.425 -6.516 -3.883 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.701 -4.849 -3.418 1.00 0.00 H new ATOM 412 N PHE A 27 3.260 -5.300 -4.470 1.00 0.00 N ATOM 413 CA PHE A 27 2.549 -4.458 -5.468 1.00 0.00 C ATOM 414 C PHE A 27 1.401 -3.711 -4.781 1.00 0.00 C ATOM 415 O PHE A 27 0.778 -2.843 -5.358 1.00 0.00 O ATOM 416 CB PHE A 27 1.994 -5.354 -6.578 1.00 0.00 C ATOM 417 CG PHE A 27 1.007 -4.582 -7.414 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.334 -3.304 -7.880 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.236 -5.143 -7.720 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.416 -2.587 -8.656 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.155 -4.428 -8.495 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.829 -3.149 -8.963 1.00 0.00 C ATOM 0 H PHE A 27 3.001 -6.286 -4.469 1.00 0.00 H new ATOM 0 HA PHE A 27 3.240 -3.733 -5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.808 -5.718 -7.205 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.510 -6.229 -6.144 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.294 -2.871 -7.641 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.487 -6.129 -7.358 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.668 -1.601 -9.018 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.115 -4.862 -8.732 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.538 -2.596 -9.561 1.00 0.00 H new ATOM 432 N TYR A 28 1.121 -4.045 -3.551 1.00 0.00 N ATOM 433 CA TYR A 28 0.018 -3.358 -2.820 1.00 0.00 C ATOM 434 C TYR A 28 0.615 -2.407 -1.791 1.00 0.00 C ATOM 435 O TYR A 28 -0.052 -1.541 -1.260 1.00 0.00 O ATOM 436 CB TYR A 28 -0.836 -4.406 -2.105 1.00 0.00 C ATOM 437 CG TYR A 28 -1.388 -5.375 -3.120 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.520 -4.985 -4.456 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.773 -6.658 -2.721 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.038 -5.877 -5.398 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.291 -7.555 -3.663 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.424 -7.165 -5.002 1.00 0.00 C ATOM 443 OH TYR A 28 -2.933 -8.051 -5.931 1.00 0.00 O ATOM 0 H TYR A 28 1.609 -4.766 -3.019 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.599 -2.797 -3.522 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.237 -4.938 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.651 -3.922 -1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.221 -3.993 -4.760 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.671 -6.957 -1.688 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.141 -5.575 -6.430 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.588 -8.547 -3.357 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.200 -8.569 -6.325 1.00 0.00 H new ATOM 453 N PHE A 29 1.871 -2.569 -1.505 1.00 0.00 N ATOM 454 CA PHE A 29 2.531 -1.686 -0.507 1.00 0.00 C ATOM 455 C PHE A 29 3.418 -0.672 -1.234 1.00 0.00 C ATOM 456 O PHE A 29 3.346 0.516 -0.992 1.00 0.00 O ATOM 457 CB PHE A 29 3.380 -2.548 0.432 1.00 0.00 C ATOM 458 CG PHE A 29 2.491 -3.290 1.412 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.203 -2.817 1.714 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.958 -4.463 2.022 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.394 -3.514 2.617 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.143 -5.157 2.927 1.00 0.00 C ATOM 463 CZ PHE A 29 0.862 -4.679 3.223 1.00 0.00 C ATOM 0 H PHE A 29 2.474 -3.279 -1.921 1.00 0.00 H new ATOM 0 HA PHE A 29 1.781 -1.148 0.073 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.967 -3.260 -0.148 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.086 -1.920 0.975 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.837 -1.914 1.248 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.947 -4.832 1.794 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.596 -3.149 2.846 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.504 -6.061 3.396 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.235 -5.213 3.922 1.00 0.00 H new ATOM 473 N ASN A 30 4.246 -1.130 -2.128 1.00 0.00 N ATOM 474 CA ASN A 30 5.130 -0.191 -2.874 1.00 0.00 C ATOM 475 C ASN A 30 4.272 0.738 -3.733 1.00 0.00 C ATOM 476 O ASN A 30 4.533 1.921 -3.837 1.00 0.00 O ATOM 477 CB ASN A 30 6.071 -0.982 -3.784 1.00 0.00 C ATOM 478 CG ASN A 30 7.189 -1.608 -2.948 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.104 -2.756 -2.562 1.00 0.00 O ATOM 480 ND2 ASN A 30 8.243 -0.896 -2.653 1.00 0.00 N ATOM 0 H ASN A 30 4.350 -2.114 -2.376 1.00 0.00 H new ATOM 0 HA ASN A 30 5.714 0.394 -2.163 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.517 -1.760 -4.309 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.495 -0.326 -4.544 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.995 -1.304 -2.098 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.314 0.068 -2.977 1.00 0.00 H new ATOM 487 N ALA A 31 3.255 0.212 -4.359 1.00 0.00 N ATOM 488 CA ALA A 31 2.389 1.066 -5.217 1.00 0.00 C ATOM 489 C ALA A 31 1.436 1.884 -4.340 1.00 0.00 C ATOM 490 O ALA A 31 0.620 2.637 -4.833 1.00 0.00 O ATOM 491 CB ALA A 31 1.575 0.181 -6.166 1.00 0.00 C ATOM 0 H ALA A 31 2.987 -0.771 -4.313 1.00 0.00 H new ATOM 0 HA ALA A 31 3.016 1.743 -5.797 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.941 0.807 -6.794 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.252 -0.396 -6.796 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.952 -0.499 -5.585 1.00 0.00 H new ATOM 497 N ILE A 32 1.531 1.745 -3.046 1.00 0.00 N ATOM 498 CA ILE A 32 0.628 2.520 -2.150 1.00 0.00 C ATOM 499 C ILE A 32 1.069 3.991 -2.146 1.00 0.00 C ATOM 500 O ILE A 32 0.257 4.894 -2.182 1.00 0.00 O ATOM 501 CB ILE A 32 0.669 1.907 -0.730 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.753 1.524 -0.314 1.00 0.00 C ATOM 503 CG2 ILE A 32 1.241 2.898 0.295 1.00 0.00 C ATOM 504 CD1 ILE A 32 -0.760 1.101 1.155 1.00 0.00 C ATOM 0 H ILE A 32 2.193 1.130 -2.572 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.401 2.474 -2.507 1.00 0.00 H new ATOM 0 HB ILE A 32 1.316 1.030 -0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.426 2.368 -0.463 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.119 0.710 -0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.255 2.434 1.281 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.256 3.172 0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.618 3.792 0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.773 0.828 1.450 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.100 0.244 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.412 1.928 1.774 1.00 0.00 H new ATOM 516 N ASN A 33 2.350 4.232 -2.104 1.00 0.00 N ATOM 517 CA ASN A 33 2.848 5.637 -2.100 1.00 0.00 C ATOM 518 C ASN A 33 2.837 6.190 -3.530 1.00 0.00 C ATOM 519 O ASN A 33 3.198 7.325 -3.768 1.00 0.00 O ATOM 520 CB ASN A 33 4.279 5.663 -1.559 1.00 0.00 C ATOM 521 CG ASN A 33 5.185 4.838 -2.476 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.350 5.161 -3.636 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.784 3.779 -2.003 1.00 0.00 N ATOM 0 H ASN A 33 3.075 3.515 -2.072 1.00 0.00 H new ATOM 0 HA ASN A 33 2.204 6.250 -1.469 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.639 6.690 -1.502 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.304 5.260 -0.547 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.390 3.223 -2.607 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.646 3.507 -1.030 1.00 0.00 H new ATOM 530 N LYS A 34 2.434 5.393 -4.483 1.00 0.00 N ATOM 531 CA LYS A 34 2.409 5.867 -5.896 1.00 0.00 C ATOM 532 C LYS A 34 0.963 6.102 -6.337 1.00 0.00 C ATOM 533 O LYS A 34 0.707 6.748 -7.332 1.00 0.00 O ATOM 534 CB LYS A 34 3.037 4.802 -6.794 1.00 0.00 C ATOM 535 CG LYS A 34 4.528 5.095 -6.980 1.00 0.00 C ATOM 536 CD LYS A 34 4.773 5.622 -8.395 1.00 0.00 C ATOM 537 CE LYS A 34 5.617 4.613 -9.175 1.00 0.00 C ATOM 538 NZ LYS A 34 6.320 5.309 -10.290 1.00 0.00 N ATOM 0 H LYS A 34 2.121 4.432 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 34 2.969 6.799 -5.974 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.903 3.815 -6.351 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.536 4.788 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.860 5.829 -6.245 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.111 4.189 -6.812 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.823 5.787 -8.903 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.283 6.584 -8.353 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.342 4.140 -8.513 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.982 3.820 -9.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.894 4.623 -10.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.620 5.740 -10.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.938 6.050 -9.902 1.00 0.00 H new ATOM 552 N ALA A 35 0.024 5.567 -5.609 1.00 0.00 N ATOM 553 CA ALA A 35 -1.417 5.731 -5.974 1.00 0.00 C ATOM 554 C ALA A 35 -1.688 7.156 -6.482 1.00 0.00 C ATOM 555 O ALA A 35 -1.450 7.469 -7.631 1.00 0.00 O ATOM 556 CB ALA A 35 -2.282 5.449 -4.743 1.00 0.00 C ATOM 0 H ALA A 35 0.192 5.016 -4.767 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.663 5.028 -6.770 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.334 5.567 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.105 4.430 -4.400 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.024 6.149 -3.949 1.00 0.00 H new ATOM 562 N LYS A 36 -2.200 8.017 -5.642 1.00 0.00 N ATOM 563 CA LYS A 36 -2.499 9.408 -6.086 1.00 0.00 C ATOM 564 C LYS A 36 -2.875 10.251 -4.866 1.00 0.00 C ATOM 565 O LYS A 36 -2.145 11.130 -4.452 1.00 0.00 O ATOM 566 CB LYS A 36 -3.681 9.388 -7.062 1.00 0.00 C ATOM 567 CG LYS A 36 -3.179 9.178 -8.493 1.00 0.00 C ATOM 568 CD LYS A 36 -4.161 9.820 -9.476 1.00 0.00 C ATOM 569 CE LYS A 36 -3.390 10.577 -10.558 1.00 0.00 C ATOM 570 NZ LYS A 36 -4.226 11.701 -11.064 1.00 0.00 N ATOM 0 H LYS A 36 -2.424 7.816 -4.667 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.624 9.832 -6.578 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.373 8.591 -6.791 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.233 10.326 -6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -2.189 9.619 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.081 8.113 -8.703 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.787 9.053 -9.932 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.827 10.502 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.453 10.959 -10.153 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.132 9.904 -11.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.704 12.218 -11.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.108 11.324 -11.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.450 12.347 -10.280 1.00 0.00 H new ATOM 584 N THR A 37 -4.013 9.981 -4.288 1.00 0.00 N ATOM 585 CA THR A 37 -4.460 10.749 -3.090 1.00 0.00 C ATOM 586 C THR A 37 -4.828 9.756 -1.983 1.00 0.00 C ATOM 587 O THR A 37 -4.688 8.563 -2.148 1.00 0.00 O ATOM 588 CB THR A 37 -5.683 11.593 -3.465 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.177 12.258 -2.311 1.00 0.00 O ATOM 590 CG2 THR A 37 -6.773 10.688 -4.043 1.00 0.00 C ATOM 0 H THR A 37 -4.659 9.254 -4.597 1.00 0.00 H new ATOM 0 HA THR A 37 -3.665 11.408 -2.740 1.00 0.00 H new ATOM 0 HB THR A 37 -5.395 12.333 -4.211 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.958 12.798 -2.554 1.00 0.00 H new ATOM 0 HG21 THR A 37 -7.642 11.290 -4.309 1.00 0.00 H new ATOM 0 HG22 THR A 37 -6.394 10.184 -4.932 1.00 0.00 H new ATOM 0 HG23 THR A 37 -7.060 9.944 -3.300 1.00 0.00 H new ATOM 598 N VAL A 38 -5.292 10.228 -0.856 1.00 0.00 N ATOM 599 CA VAL A 38 -5.661 9.297 0.245 1.00 0.00 C ATOM 600 C VAL A 38 -6.779 8.374 -0.218 1.00 0.00 C ATOM 601 O VAL A 38 -6.714 7.178 -0.057 1.00 0.00 O ATOM 602 CB VAL A 38 -6.146 10.105 1.443 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.168 9.211 2.688 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.209 11.295 1.672 1.00 0.00 C ATOM 0 H VAL A 38 -5.431 11.218 -0.652 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.791 8.703 0.524 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.153 10.475 1.250 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.515 9.789 3.545 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.841 8.370 2.521 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.163 8.837 2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.557 11.872 2.529 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.200 10.931 1.865 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.203 11.929 0.786 1.00 0.00 H new ATOM 614 N GLU A 39 -7.806 8.917 -0.792 1.00 0.00 N ATOM 615 CA GLU A 39 -8.927 8.058 -1.261 1.00 0.00 C ATOM 616 C GLU A 39 -8.404 7.086 -2.317 1.00 0.00 C ATOM 617 O GLU A 39 -9.018 6.080 -2.606 1.00 0.00 O ATOM 618 CB GLU A 39 -10.026 8.931 -1.868 1.00 0.00 C ATOM 619 CG GLU A 39 -11.369 8.590 -1.220 1.00 0.00 C ATOM 620 CD GLU A 39 -12.507 9.046 -2.134 1.00 0.00 C ATOM 621 OE1 GLU A 39 -12.672 8.447 -3.185 1.00 0.00 O ATOM 622 OE2 GLU A 39 -13.195 9.985 -1.769 1.00 0.00 O ATOM 0 H GLU A 39 -7.922 9.917 -0.959 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.338 7.501 -0.419 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.794 9.985 -1.714 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.079 8.770 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.438 7.517 -1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.451 9.078 -0.249 1.00 0.00 H new ATOM 629 N GLU A 40 -7.268 7.375 -2.894 1.00 0.00 N ATOM 630 CA GLU A 40 -6.703 6.459 -3.928 1.00 0.00 C ATOM 631 C GLU A 40 -5.792 5.440 -3.246 1.00 0.00 C ATOM 632 O GLU A 40 -5.605 4.341 -3.728 1.00 0.00 O ATOM 633 CB GLU A 40 -5.897 7.264 -4.950 1.00 0.00 C ATOM 634 CG GLU A 40 -5.999 6.594 -6.323 1.00 0.00 C ATOM 635 CD GLU A 40 -4.954 5.483 -6.435 1.00 0.00 C ATOM 636 OE1 GLU A 40 -3.844 5.779 -6.848 1.00 0.00 O ATOM 637 OE2 GLU A 40 -5.281 4.353 -6.110 1.00 0.00 O ATOM 0 H GLU A 40 -6.708 8.204 -2.695 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.514 5.944 -4.442 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.274 8.285 -5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.854 7.325 -4.640 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.998 6.182 -6.464 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.845 7.332 -7.110 1.00 0.00 H new ATOM 644 N VAL A 41 -5.239 5.789 -2.118 1.00 0.00 N ATOM 645 CA VAL A 41 -4.360 4.836 -1.393 1.00 0.00 C ATOM 646 C VAL A 41 -5.251 3.799 -0.712 1.00 0.00 C ATOM 647 O VAL A 41 -5.110 2.608 -0.912 1.00 0.00 O ATOM 648 CB VAL A 41 -3.540 5.594 -0.341 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.481 4.665 0.257 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.848 6.793 -0.996 1.00 0.00 C ATOM 0 H VAL A 41 -5.360 6.696 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.673 4.346 -2.083 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.206 5.942 0.449 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.901 5.207 1.004 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.969 3.811 0.727 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.817 4.314 -0.533 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.266 7.331 -0.248 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.186 6.443 -1.788 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.599 7.460 -1.419 1.00 0.00 H new ATOM 660 N ASN A 42 -6.183 4.251 0.077 1.00 0.00 N ATOM 661 CA ASN A 42 -7.109 3.312 0.765 1.00 0.00 C ATOM 662 C ASN A 42 -7.996 2.619 -0.271 1.00 0.00 C ATOM 663 O ASN A 42 -8.448 1.509 -0.072 1.00 0.00 O ATOM 664 CB ASN A 42 -7.997 4.100 1.732 1.00 0.00 C ATOM 665 CG ASN A 42 -7.154 4.608 2.904 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.898 5.884 3.002 1.00 0.00 O flip ATOM 667 ND2 ASN A 42 -6.728 3.837 3.740 1.00 0.00 N flip ATOM 0 H ASN A 42 -6.344 5.238 0.276 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.531 2.567 1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.461 4.939 1.214 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.804 3.466 2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.928 2.840 3.663 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.170 4.187 4.519 1.00 0.00 H new ATOM 674 N ALA A 43 -8.256 3.267 -1.373 1.00 0.00 N ATOM 675 CA ALA A 43 -9.121 2.643 -2.415 1.00 0.00 C ATOM 676 C ALA A 43 -8.321 1.598 -3.189 1.00 0.00 C ATOM 677 O ALA A 43 -8.876 0.685 -3.769 1.00 0.00 O ATOM 678 CB ALA A 43 -9.619 3.716 -3.386 1.00 0.00 C ATOM 0 H ALA A 43 -7.908 4.199 -1.597 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.973 2.167 -1.931 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.251 3.255 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -10.195 4.462 -2.839 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.766 4.196 -3.866 1.00 0.00 H new ATOM 684 N LEU A 44 -7.025 1.722 -3.212 1.00 0.00 N ATOM 685 CA LEU A 44 -6.207 0.733 -3.961 1.00 0.00 C ATOM 686 C LEU A 44 -6.057 -0.552 -3.135 1.00 0.00 C ATOM 687 O LEU A 44 -6.134 -1.641 -3.664 1.00 0.00 O ATOM 688 CB LEU A 44 -4.836 1.353 -4.297 1.00 0.00 C ATOM 689 CG LEU A 44 -3.757 0.871 -3.325 1.00 0.00 C ATOM 690 CD1 LEU A 44 -3.312 -0.536 -3.730 1.00 0.00 C ATOM 691 CD2 LEU A 44 -2.563 1.828 -3.382 1.00 0.00 C ATOM 0 H LEU A 44 -6.499 2.462 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.702 0.471 -4.896 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.555 1.089 -5.316 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.906 2.440 -4.257 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.153 0.849 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.543 -0.887 -3.042 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -4.166 -1.212 -3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.910 -0.513 -4.743 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.791 1.489 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.160 1.847 -4.395 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.886 2.830 -3.101 1.00 0.00 H new ATOM 703 N LYS A 45 -5.843 -0.442 -1.848 1.00 0.00 N ATOM 704 CA LYS A 45 -5.688 -1.669 -1.018 1.00 0.00 C ATOM 705 C LYS A 45 -6.972 -2.496 -1.081 1.00 0.00 C ATOM 706 O LYS A 45 -6.937 -3.710 -1.080 1.00 0.00 O ATOM 707 CB LYS A 45 -5.394 -1.277 0.434 1.00 0.00 C ATOM 708 CG LYS A 45 -3.879 -1.264 0.672 1.00 0.00 C ATOM 709 CD LYS A 45 -3.272 -2.586 0.198 1.00 0.00 C ATOM 710 CE LYS A 45 -1.998 -2.888 0.993 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.805 -4.363 1.080 1.00 0.00 N ATOM 0 H LYS A 45 -5.770 0.440 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.859 -2.263 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.813 -0.294 0.647 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.872 -1.981 1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.424 -0.431 0.136 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.669 -1.115 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.992 -3.394 0.327 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -3.043 -2.530 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.137 -2.426 0.510 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.070 -2.460 1.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.959 -4.569 1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.637 -4.796 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -1.684 -4.754 0.124 1.00 0.00 H new ATOM 725 N ASN A 46 -8.106 -1.855 -1.150 1.00 0.00 N ATOM 726 CA ASN A 46 -9.377 -2.624 -1.230 1.00 0.00 C ATOM 727 C ASN A 46 -9.455 -3.288 -2.604 1.00 0.00 C ATOM 728 O ASN A 46 -10.121 -4.288 -2.787 1.00 0.00 O ATOM 729 CB ASN A 46 -10.566 -1.678 -1.039 1.00 0.00 C ATOM 730 CG ASN A 46 -10.505 -1.068 0.361 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.514 -1.200 1.052 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.532 -0.404 0.813 1.00 0.00 N ATOM 0 H ASN A 46 -8.207 -0.840 -1.154 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.406 -3.383 -0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.544 -0.891 -1.793 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.502 -2.220 -1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.504 0.005 1.747 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.363 -0.294 0.233 1.00 0.00 H new ATOM 739 N GLU A 47 -8.759 -2.746 -3.567 1.00 0.00 N ATOM 740 CA GLU A 47 -8.774 -3.351 -4.926 1.00 0.00 C ATOM 741 C GLU A 47 -7.840 -4.564 -4.943 1.00 0.00 C ATOM 742 O GLU A 47 -7.668 -5.209 -5.955 1.00 0.00 O ATOM 743 CB GLU A 47 -8.293 -2.324 -5.953 1.00 0.00 C ATOM 744 CG GLU A 47 -8.621 -2.821 -7.363 1.00 0.00 C ATOM 745 CD GLU A 47 -9.360 -1.727 -8.136 1.00 0.00 C ATOM 746 OE1 GLU A 47 -8.870 -0.610 -8.158 1.00 0.00 O ATOM 747 OE2 GLU A 47 -10.402 -2.026 -8.695 1.00 0.00 O ATOM 0 H GLU A 47 -8.182 -1.911 -3.469 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.788 -3.661 -5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.773 -1.362 -5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.219 -2.168 -5.851 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.704 -3.093 -7.886 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.235 -3.720 -7.309 1.00 0.00 H new ATOM 754 N ILE A 48 -7.238 -4.881 -3.826 1.00 0.00 N ATOM 755 CA ILE A 48 -6.321 -6.055 -3.772 1.00 0.00 C ATOM 756 C ILE A 48 -7.165 -7.326 -3.662 1.00 0.00 C ATOM 757 O ILE A 48 -6.807 -8.371 -4.168 1.00 0.00 O ATOM 758 CB ILE A 48 -5.399 -5.917 -2.547 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.178 -5.084 -2.934 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.929 -7.293 -2.064 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.627 -3.680 -3.332 1.00 0.00 C ATOM 0 H ILE A 48 -7.343 -4.375 -2.947 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.707 -6.105 -4.671 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.954 -5.433 -1.744 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.480 -5.031 -2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.649 -5.557 -3.761 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.279 -7.172 -1.198 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.794 -7.896 -1.787 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.380 -7.791 -2.863 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.757 -3.084 -3.608 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.308 -3.743 -4.181 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -5.137 -3.209 -2.492 1.00 0.00 H new ATOM 773 N LEU A 49 -8.283 -7.240 -3.001 1.00 0.00 N ATOM 774 CA LEU A 49 -9.153 -8.438 -2.853 1.00 0.00 C ATOM 775 C LEU A 49 -9.785 -8.795 -4.203 1.00 0.00 C ATOM 776 O LEU A 49 -10.058 -9.946 -4.483 1.00 0.00 O ATOM 777 CB LEU A 49 -10.256 -8.141 -1.836 1.00 0.00 C ATOM 778 CG LEU A 49 -11.264 -9.289 -1.822 1.00 0.00 C ATOM 779 CD1 LEU A 49 -10.653 -10.498 -1.110 1.00 0.00 C ATOM 780 CD2 LEU A 49 -12.524 -8.844 -1.079 1.00 0.00 C ATOM 0 H LEU A 49 -8.633 -6.391 -2.556 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.551 -9.278 -2.507 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.824 -8.011 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.757 -7.207 -2.090 1.00 0.00 H new ATOM 0 HG LEU A 49 -11.519 -9.563 -2.846 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -11.373 -11.317 -1.100 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.752 -10.813 -1.636 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -10.399 -10.227 -0.085 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -13.246 -9.660 -1.066 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -12.266 -8.572 -0.055 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.959 -7.982 -1.585 1.00 0.00 H new ATOM 792 N LYS A 50 -10.030 -7.823 -5.039 1.00 0.00 N ATOM 793 CA LYS A 50 -10.654 -8.119 -6.362 1.00 0.00 C ATOM 794 C LYS A 50 -9.592 -8.077 -7.463 1.00 0.00 C ATOM 795 O LYS A 50 -9.813 -8.537 -8.566 1.00 0.00 O ATOM 796 CB LYS A 50 -11.732 -7.073 -6.662 1.00 0.00 C ATOM 797 CG LYS A 50 -12.968 -7.342 -5.801 1.00 0.00 C ATOM 798 CD LYS A 50 -14.229 -7.115 -6.638 1.00 0.00 C ATOM 799 CE LYS A 50 -15.466 -7.318 -5.762 1.00 0.00 C ATOM 800 NZ LYS A 50 -16.662 -6.764 -6.458 1.00 0.00 N ATOM 0 H LYS A 50 -9.826 -6.839 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.101 -9.113 -6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.348 -6.073 -6.461 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.999 -7.105 -7.718 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.947 -8.365 -5.425 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.971 -6.683 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.226 -6.107 -7.054 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.249 -7.807 -7.480 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.610 -8.379 -5.557 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.329 -6.823 -4.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.504 -6.901 -5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.523 -5.748 -6.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.795 -7.256 -7.365 1.00 0.00 H new ATOM 814 N ALA A 51 -8.446 -7.525 -7.180 1.00 0.00 N ATOM 815 CA ALA A 51 -7.378 -7.453 -8.218 1.00 0.00 C ATOM 816 C ALA A 51 -6.348 -8.557 -7.976 1.00 0.00 C ATOM 817 O ALA A 51 -5.232 -8.490 -8.452 1.00 0.00 O ATOM 818 CB ALA A 51 -6.689 -6.090 -8.154 1.00 0.00 C ATOM 0 H ALA A 51 -8.202 -7.121 -6.276 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.826 -7.586 -9.203 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.909 -6.041 -8.914 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.422 -5.303 -8.334 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.244 -5.953 -7.168 1.00 0.00 H new ATOM 824 N HIS A 52 -6.711 -9.572 -7.241 1.00 0.00 N ATOM 825 CA HIS A 52 -5.744 -10.673 -6.973 1.00 0.00 C ATOM 826 C HIS A 52 -6.503 -11.885 -6.412 1.00 0.00 C ATOM 827 O HIS A 52 -6.275 -13.009 -6.811 1.00 0.00 O ATOM 828 CB HIS A 52 -4.666 -10.166 -5.987 1.00 0.00 C ATOM 829 CG HIS A 52 -4.623 -10.993 -4.723 1.00 0.00 C ATOM 830 ND1 HIS A 52 -4.930 -10.460 -3.481 1.00 0.00 N ATOM 831 CD2 HIS A 52 -4.296 -12.308 -4.495 1.00 0.00 C ATOM 832 CE1 HIS A 52 -4.782 -11.438 -2.570 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.397 -12.586 -3.135 1.00 0.00 N ATOM 0 H HIS A 52 -7.631 -9.686 -6.816 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.246 -10.983 -7.892 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.690 -10.193 -6.471 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.867 -9.125 -5.733 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.005 -13.018 -5.255 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.953 -11.311 -1.511 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.216 -13.475 -2.669 1.00 0.00 H new ATOM 841 N ALA A 53 -7.404 -11.663 -5.494 1.00 0.00 N ATOM 842 CA ALA A 53 -8.171 -12.802 -4.914 1.00 0.00 C ATOM 843 C ALA A 53 -9.381 -13.109 -5.800 1.00 0.00 C ATOM 844 O ALA A 53 -10.474 -12.707 -5.435 1.00 0.00 O ATOM 845 CB ALA A 53 -8.650 -12.436 -3.507 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.194 -13.742 -6.825 1.00 0.00 O ATOM 0 H ALA A 53 -7.642 -10.744 -5.121 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.527 -13.680 -4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -9.211 -13.270 -3.085 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.789 -12.220 -2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -9.292 -11.557 -3.558 1.00 0.00 H new