USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 22 SER OG : rot 180:sc= 0.0957 USER MOD Set 1.2: A 25 GLN : amide:sc= 0.1 X(o=0.2,f=-0.068) USER MOD Single : A 12 CYS SG : rot 10:sc= -10! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 78:sc= 0.0372 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -165:sc= -2.48 (180deg=-2.74!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 160:sc= 0.0524 USER MOD Single : A 34 ASN : amide:sc= -0.0989 K(o=-0.099,f=-1.3!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 130:sc= -1.02 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.205 -3.922 -2.854 1.00 0.00 N ATOM 81 CA PRO A 9 -10.613 -5.177 -2.244 1.00 0.00 C ATOM 82 C PRO A 9 -10.291 -5.189 -0.749 1.00 0.00 C ATOM 83 O PRO A 9 -9.217 -4.751 -0.337 1.00 0.00 O ATOM 84 CB PRO A 9 -9.870 -6.252 -3.021 1.00 0.00 C ATOM 85 CG PRO A 9 -8.725 -5.541 -3.725 1.00 0.00 C ATOM 86 CD PRO A 9 -8.992 -4.046 -3.658 1.00 0.00 C ATOM 0 HA PRO A 9 -11.690 -5.340 -2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.496 -7.028 -2.354 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.528 -6.740 -3.740 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.775 -5.781 -3.247 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.652 -5.869 -4.762 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.157 -3.515 -3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.131 -3.624 -4.653 1.00 0.00 H new ATOM 94 N GLU A 10 -11.240 -5.696 0.024 1.00 0.00 N ATOM 95 CA GLU A 10 -11.071 -5.771 1.465 1.00 0.00 C ATOM 96 C GLU A 10 -9.986 -6.791 1.820 1.00 0.00 C ATOM 97 O GLU A 10 -8.988 -6.446 2.449 1.00 0.00 O ATOM 98 CB GLU A 10 -12.393 -6.114 2.155 1.00 0.00 C ATOM 99 CG GLU A 10 -13.093 -4.851 2.658 1.00 0.00 C ATOM 100 CD GLU A 10 -14.563 -4.832 2.232 1.00 0.00 C ATOM 101 OE1 GLU A 10 -14.833 -5.303 1.107 1.00 0.00 O ATOM 102 OE2 GLU A 10 -15.382 -4.347 3.042 1.00 0.00 O ATOM 0 H GLU A 10 -12.129 -6.059 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.754 -4.792 1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.044 -6.642 1.459 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.207 -6.788 2.991 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.025 -4.802 3.745 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.586 -3.969 2.266 1.00 0.00 H new ATOM 109 N ASP A 11 -10.220 -8.025 1.401 1.00 0.00 N ATOM 110 CA ASP A 11 -9.275 -9.097 1.666 1.00 0.00 C ATOM 111 C ASP A 11 -7.853 -8.588 1.426 1.00 0.00 C ATOM 112 O ASP A 11 -6.947 -8.877 2.206 1.00 0.00 O ATOM 113 CB ASP A 11 -9.516 -10.286 0.734 1.00 0.00 C ATOM 114 CG ASP A 11 -8.984 -11.627 1.245 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.482 -12.067 2.304 1.00 0.00 O ATOM 116 OD2 ASP A 11 -8.093 -12.180 0.566 1.00 0.00 O ATOM 0 H ASP A 11 -11.050 -8.307 0.880 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.408 -9.417 2.700 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.588 -10.380 0.560 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.054 -10.072 -0.230 1.00 0.00 H new ATOM 121 N CYS A 12 -7.701 -7.839 0.344 1.00 0.00 N ATOM 122 CA CYS A 12 -6.404 -7.287 -0.008 1.00 0.00 C ATOM 123 C CYS A 12 -5.884 -6.482 1.185 1.00 0.00 C ATOM 124 O CYS A 12 -4.901 -6.866 1.816 1.00 0.00 O ATOM 125 CB CYS A 12 -6.476 -6.440 -1.280 1.00 0.00 C ATOM 126 SG CYS A 12 -4.929 -5.483 -1.484 1.00 0.00 S ATOM 0 H CYS A 12 -8.455 -7.601 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.709 -8.097 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.632 -7.083 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.328 -5.762 -1.228 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.046 -5.896 -0.624 1.00 0.00 H new ATOM 132 N VAL A 13 -6.568 -5.381 1.458 1.00 0.00 N ATOM 133 CA VAL A 13 -6.188 -4.519 2.564 1.00 0.00 C ATOM 134 C VAL A 13 -5.896 -5.377 3.797 1.00 0.00 C ATOM 135 O VAL A 13 -4.943 -5.116 4.528 1.00 0.00 O ATOM 136 CB VAL A 13 -7.275 -3.471 2.809 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.029 -2.721 4.120 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.374 -2.499 1.631 1.00 0.00 C ATOM 0 H VAL A 13 -7.383 -5.066 0.932 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.276 -3.972 2.325 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.229 -3.991 2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.816 -1.982 4.270 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.032 -3.428 4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.063 -2.218 4.076 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.154 -1.764 1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.420 -1.989 1.499 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.619 -3.051 0.723 1.00 0.00 H new ATOM 148 N THR A 14 -6.736 -6.384 3.989 1.00 0.00 N ATOM 149 CA THR A 14 -6.580 -7.282 5.121 1.00 0.00 C ATOM 150 C THR A 14 -5.233 -8.004 5.048 1.00 0.00 C ATOM 151 O THR A 14 -4.400 -7.862 5.941 1.00 0.00 O ATOM 152 CB THR A 14 -7.779 -8.233 5.138 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.854 -7.428 5.615 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.640 -9.332 6.193 1.00 0.00 C ATOM 0 H THR A 14 -7.526 -6.598 3.380 1.00 0.00 H new ATOM 0 HA THR A 14 -6.568 -6.733 6.063 1.00 0.00 H new ATOM 0 HB THR A 14 -7.896 -8.687 4.154 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.672 -7.966 5.656 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.517 -9.979 6.163 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.747 -9.922 5.988 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.557 -8.879 7.181 1.00 0.00 H new ATOM 162 N THR A 15 -5.062 -8.763 3.975 1.00 0.00 N ATOM 163 CA THR A 15 -3.831 -9.508 3.774 1.00 0.00 C ATOM 164 C THR A 15 -2.619 -8.631 4.096 1.00 0.00 C ATOM 165 O THR A 15 -1.758 -9.021 4.883 1.00 0.00 O ATOM 166 CB THR A 15 -3.831 -10.042 2.340 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.754 -11.126 2.373 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.501 -10.696 1.959 1.00 0.00 C ATOM 0 H THR A 15 -5.756 -8.878 3.236 1.00 0.00 H new ATOM 0 HA THR A 15 -3.767 -10.358 4.453 1.00 0.00 H new ATOM 0 HB THR A 15 -4.046 -9.227 1.649 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.669 -10.777 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.554 -11.058 0.932 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.698 -9.964 2.044 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.302 -11.533 2.629 1.00 0.00 H new ATOM 176 N ILE A 16 -2.591 -7.463 3.471 1.00 0.00 N ATOM 177 CA ILE A 16 -1.499 -6.528 3.681 1.00 0.00 C ATOM 178 C ILE A 16 -1.355 -6.247 5.179 1.00 0.00 C ATOM 179 O ILE A 16 -0.362 -6.635 5.793 1.00 0.00 O ATOM 180 CB ILE A 16 -1.702 -5.268 2.837 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.777 -5.613 1.348 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.617 -4.230 3.131 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.053 -4.363 0.509 1.00 0.00 C ATOM 0 H ILE A 16 -3.307 -7.143 2.819 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.557 -6.961 3.344 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.657 -4.822 3.113 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.840 -6.070 1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.564 -6.349 1.181 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.785 -3.345 2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.654 -3.954 4.185 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.361 -4.651 2.900 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.101 -4.636 -0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.002 -3.922 0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.252 -3.639 0.660 1.00 0.00 H new ATOM 195 N VAL A 17 -2.360 -5.577 5.722 1.00 0.00 N ATOM 196 CA VAL A 17 -2.357 -5.240 7.136 1.00 0.00 C ATOM 197 C VAL A 17 -1.965 -6.475 7.949 1.00 0.00 C ATOM 198 O VAL A 17 -1.223 -6.370 8.924 1.00 0.00 O ATOM 199 CB VAL A 17 -3.716 -4.665 7.539 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.756 -4.352 9.036 1.00 0.00 C ATOM 201 CG2 VAL A 17 -4.055 -3.425 6.710 1.00 0.00 C ATOM 0 H VAL A 17 -3.182 -5.258 5.209 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.617 -4.467 7.343 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.474 -5.421 7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.733 -3.944 9.297 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.581 -5.266 9.604 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.983 -3.622 9.276 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -5.026 -3.036 7.017 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.293 -2.662 6.868 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.088 -3.692 5.654 1.00 0.00 H new ATOM 211 N SER A 18 -2.480 -7.617 7.517 1.00 0.00 N ATOM 212 CA SER A 18 -2.193 -8.870 8.193 1.00 0.00 C ATOM 213 C SER A 18 -0.682 -9.040 8.362 1.00 0.00 C ATOM 214 O SER A 18 -0.219 -9.513 9.399 1.00 0.00 O ATOM 215 CB SER A 18 -2.778 -10.057 7.424 1.00 0.00 C ATOM 216 OG SER A 18 -3.851 -10.674 8.129 1.00 0.00 O ATOM 0 H SER A 18 -3.094 -7.700 6.707 1.00 0.00 H new ATOM 0 HA SER A 18 -2.661 -8.843 9.177 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.131 -9.719 6.450 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.994 -10.792 7.241 1.00 0.00 H new ATOM 0 HG SER A 18 -4.198 -11.426 7.604 1.00 0.00 H new ATOM 222 N MET A 19 0.045 -8.644 7.328 1.00 0.00 N ATOM 223 CA MET A 19 1.494 -8.746 7.349 1.00 0.00 C ATOM 224 C MET A 19 2.094 -7.818 8.408 1.00 0.00 C ATOM 225 O MET A 19 3.224 -8.021 8.848 1.00 0.00 O ATOM 226 CB MET A 19 2.052 -8.378 5.973 1.00 0.00 C ATOM 227 CG MET A 19 1.185 -8.962 4.856 1.00 0.00 C ATOM 228 SD MET A 19 2.214 -9.492 3.497 1.00 0.00 S ATOM 229 CE MET A 19 1.460 -8.578 2.162 1.00 0.00 C ATOM 0 H MET A 19 -0.343 -8.252 6.470 1.00 0.00 H new ATOM 0 HA MET A 19 1.763 -9.773 7.598 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.098 -7.294 5.873 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.072 -8.750 5.879 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.608 -9.805 5.236 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.470 -8.215 4.511 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.796 -8.984 1.208 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.375 -8.662 2.230 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.748 -7.529 2.231 1.00 0.00 H new ATOM 239 N GLY A 20 1.309 -6.819 8.785 1.00 0.00 N ATOM 240 CA GLY A 20 1.749 -5.859 9.784 1.00 0.00 C ATOM 241 C GLY A 20 1.976 -4.481 9.158 1.00 0.00 C ATOM 242 O GLY A 20 2.795 -3.702 9.643 1.00 0.00 O ATOM 0 H GLY A 20 0.372 -6.654 8.417 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.003 -5.784 10.575 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.672 -6.208 10.248 1.00 0.00 H new ATOM 246 N PHE A 21 1.236 -4.223 8.090 1.00 0.00 N ATOM 247 CA PHE A 21 1.346 -2.953 7.392 1.00 0.00 C ATOM 248 C PHE A 21 0.234 -1.994 7.821 1.00 0.00 C ATOM 249 O PHE A 21 -0.753 -2.412 8.424 1.00 0.00 O ATOM 250 CB PHE A 21 1.200 -3.249 5.898 1.00 0.00 C ATOM 251 CG PHE A 21 2.428 -3.913 5.273 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.604 -3.233 5.196 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.345 -5.183 4.794 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.744 -3.849 4.615 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.485 -5.800 4.213 1.00 0.00 C ATOM 256 CZ PHE A 21 4.660 -5.120 4.136 1.00 0.00 C ATOM 0 H PHE A 21 0.558 -4.872 7.691 1.00 0.00 H new ATOM 0 HA PHE A 21 2.303 -2.484 7.622 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.335 -3.895 5.749 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.996 -2.317 5.371 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.670 -2.225 5.577 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.412 -5.723 4.855 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.677 -3.309 4.553 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.419 -6.809 3.833 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.527 -5.589 3.694 1.00 0.00 H new ATOM 266 N SER A 22 0.431 -0.726 7.492 1.00 0.00 N ATOM 267 CA SER A 22 -0.543 0.297 7.835 1.00 0.00 C ATOM 268 C SER A 22 -1.705 0.268 6.840 1.00 0.00 C ATOM 269 O SER A 22 -1.495 0.087 5.641 1.00 0.00 O ATOM 270 CB SER A 22 0.100 1.684 7.860 1.00 0.00 C ATOM 271 OG SER A 22 1.499 1.619 8.123 1.00 0.00 O ATOM 0 H SER A 22 1.251 -0.383 6.991 1.00 0.00 H new ATOM 0 HA SER A 22 -0.923 0.085 8.834 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.066 2.178 6.903 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.384 2.294 8.622 1.00 0.00 H new ATOM 0 HG SER A 22 1.873 2.525 8.129 1.00 0.00 H new ATOM 277 N ARG A 23 -2.904 0.450 7.373 1.00 0.00 N ATOM 278 CA ARG A 23 -4.099 0.447 6.546 1.00 0.00 C ATOM 279 C ARG A 23 -3.928 1.403 5.364 1.00 0.00 C ATOM 280 O ARG A 23 -4.241 1.051 4.227 1.00 0.00 O ATOM 281 CB ARG A 23 -5.329 0.863 7.355 1.00 0.00 C ATOM 282 CG ARG A 23 -6.320 -0.296 7.480 1.00 0.00 C ATOM 283 CD ARG A 23 -7.757 0.220 7.589 1.00 0.00 C ATOM 284 NE ARG A 23 -8.683 -0.908 7.833 1.00 0.00 N ATOM 285 CZ ARG A 23 -10.017 -0.814 7.756 1.00 0.00 C ATOM 286 NH1 ARG A 23 -10.590 0.356 7.443 1.00 0.00 N ATOM 287 NH2 ARG A 23 -10.779 -1.891 7.993 1.00 0.00 N ATOM 0 H ARG A 23 -3.074 0.601 8.367 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.246 -0.569 6.179 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.022 1.192 8.348 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.815 1.712 6.874 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.230 -0.951 6.614 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.077 -0.894 8.358 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.831 0.944 8.400 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.036 0.739 6.672 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.281 -1.813 8.075 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.010 1.176 7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.606 0.427 7.385 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.343 -2.782 8.232 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.795 -1.820 7.935 1.00 0.00 H new ATOM 301 N ASP A 24 -3.433 2.592 5.672 1.00 0.00 N ATOM 302 CA ASP A 24 -3.217 3.601 4.648 1.00 0.00 C ATOM 303 C ASP A 24 -2.334 3.019 3.543 1.00 0.00 C ATOM 304 O ASP A 24 -2.674 3.102 2.363 1.00 0.00 O ATOM 305 CB ASP A 24 -2.505 4.827 5.225 1.00 0.00 C ATOM 306 CG ASP A 24 -3.431 5.907 5.786 1.00 0.00 C ATOM 307 OD1 ASP A 24 -4.434 6.207 5.103 1.00 0.00 O ATOM 308 OD2 ASP A 24 -3.115 6.409 6.887 1.00 0.00 O ATOM 0 H ASP A 24 -3.175 2.880 6.616 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.190 3.899 4.257 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.833 4.499 6.017 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.886 5.270 4.445 1.00 0.00 H new ATOM 313 N GLN A 25 -1.218 2.442 3.963 1.00 0.00 N ATOM 314 CA GLN A 25 -0.284 1.846 3.022 1.00 0.00 C ATOM 315 C GLN A 25 -1.029 0.957 2.025 1.00 0.00 C ATOM 316 O GLN A 25 -0.943 1.167 0.816 1.00 0.00 O ATOM 317 CB GLN A 25 0.803 1.056 3.755 1.00 0.00 C ATOM 318 CG GLN A 25 1.745 1.993 4.513 1.00 0.00 C ATOM 319 CD GLN A 25 3.172 1.441 4.529 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.789 1.216 3.501 1.00 0.00 O ATOM 321 NE2 GLN A 25 3.659 1.236 5.750 1.00 0.00 N ATOM 0 H GLN A 25 -0.939 2.374 4.942 1.00 0.00 H new ATOM 0 HA GLN A 25 0.205 2.648 2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.342 0.357 4.452 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.372 0.463 3.039 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.737 2.978 4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 25 1.390 2.122 5.535 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.088 1.446 6.569 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.603 0.869 5.867 1.00 0.00 H new ATOM 330 N ALA A 26 -1.745 -0.017 2.569 1.00 0.00 N ATOM 331 CA ALA A 26 -2.505 -0.939 1.741 1.00 0.00 C ATOM 332 C ALA A 26 -3.323 -0.145 0.721 1.00 0.00 C ATOM 333 O ALA A 26 -3.114 -0.276 -0.484 1.00 0.00 O ATOM 334 CB ALA A 26 -3.382 -1.820 2.633 1.00 0.00 C ATOM 0 H ALA A 26 -1.815 -0.188 3.572 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.837 -1.598 1.187 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.952 -2.512 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.751 -2.384 3.320 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.068 -1.193 3.202 1.00 0.00 H new ATOM 340 N LEU A 27 -4.237 0.661 1.241 1.00 0.00 N ATOM 341 CA LEU A 27 -5.087 1.476 0.390 1.00 0.00 C ATOM 342 C LEU A 27 -4.223 2.201 -0.643 1.00 0.00 C ATOM 343 O LEU A 27 -4.447 2.073 -1.846 1.00 0.00 O ATOM 344 CB LEU A 27 -5.952 2.413 1.235 1.00 0.00 C ATOM 345 CG LEU A 27 -7.199 1.789 1.865 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.562 2.492 3.174 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.366 1.780 0.876 1.00 0.00 C ATOM 0 H LEU A 27 -4.407 0.767 2.241 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.785 0.848 -0.163 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.334 2.825 2.033 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.265 3.249 0.610 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.976 0.750 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.452 2.029 3.601 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.734 2.403 3.877 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.760 3.546 2.978 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.240 1.331 1.348 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.599 2.802 0.579 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -8.092 1.200 -0.005 1.00 0.00 H new ATOM 359 N LYS A 28 -3.252 2.948 -0.136 1.00 0.00 N ATOM 360 CA LYS A 28 -2.353 3.694 -0.999 1.00 0.00 C ATOM 361 C LYS A 28 -1.785 2.758 -2.067 1.00 0.00 C ATOM 362 O LYS A 28 -2.044 2.937 -3.256 1.00 0.00 O ATOM 363 CB LYS A 28 -1.281 4.404 -0.170 1.00 0.00 C ATOM 364 CG LYS A 28 -1.396 5.923 -0.310 1.00 0.00 C ATOM 365 CD LYS A 28 -0.014 6.580 -0.317 1.00 0.00 C ATOM 366 CE LYS A 28 0.081 7.644 -1.412 1.00 0.00 C ATOM 367 NZ LYS A 28 0.426 8.959 -0.828 1.00 0.00 N ATOM 0 H LYS A 28 -3.069 3.052 0.862 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.894 4.483 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.382 4.123 0.878 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.292 4.079 -0.493 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.923 6.168 -1.232 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.989 6.324 0.512 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.182 7.034 0.654 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.753 5.821 -0.475 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.836 7.355 -2.144 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.868 7.713 -1.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.487 9.670 -1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.308 9.240 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.343 8.893 -0.341 1.00 0.00 H new ATOM 381 N ALA A 29 -1.020 1.779 -1.605 1.00 0.00 N ATOM 382 CA ALA A 29 -0.413 0.815 -2.506 1.00 0.00 C ATOM 383 C ALA A 29 -1.427 0.419 -3.582 1.00 0.00 C ATOM 384 O ALA A 29 -1.205 0.659 -4.768 1.00 0.00 O ATOM 385 CB ALA A 29 0.086 -0.390 -1.705 1.00 0.00 C ATOM 0 H ALA A 29 -0.807 1.633 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 29 0.449 1.252 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.541 -1.113 -2.381 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.825 -0.061 -0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.753 -0.855 -1.187 1.00 0.00 H new ATOM 391 N LEU A 30 -2.519 -0.180 -3.129 1.00 0.00 N ATOM 392 CA LEU A 30 -3.567 -0.610 -4.038 1.00 0.00 C ATOM 393 C LEU A 30 -3.774 0.457 -5.114 1.00 0.00 C ATOM 394 O LEU A 30 -3.473 0.230 -6.285 1.00 0.00 O ATOM 395 CB LEU A 30 -4.840 -0.956 -3.263 1.00 0.00 C ATOM 396 CG LEU A 30 -4.897 -2.360 -2.657 1.00 0.00 C ATOM 397 CD1 LEU A 30 -6.048 -2.480 -1.657 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.974 -3.426 -3.752 1.00 0.00 C ATOM 0 H LEU A 30 -2.700 -0.377 -2.145 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.274 -1.526 -4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.961 -0.230 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.692 -0.836 -3.932 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.973 -2.532 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.065 -3.488 -1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.908 -1.758 -0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.992 -2.280 -2.163 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.013 -4.415 -3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.870 -3.267 -4.352 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.093 -3.356 -4.390 1.00 0.00 H new ATOM 410 N ARG A 31 -4.286 1.600 -4.679 1.00 0.00 N ATOM 411 CA ARG A 31 -4.536 2.703 -5.591 1.00 0.00 C ATOM 412 C ARG A 31 -3.275 3.022 -6.397 1.00 0.00 C ATOM 413 O ARG A 31 -3.360 3.431 -7.554 1.00 0.00 O ATOM 414 CB ARG A 31 -4.978 3.955 -4.832 1.00 0.00 C ATOM 415 CG ARG A 31 -6.049 4.720 -5.613 1.00 0.00 C ATOM 416 CD ARG A 31 -5.746 6.220 -5.632 1.00 0.00 C ATOM 417 NE ARG A 31 -5.286 6.626 -6.979 1.00 0.00 N ATOM 418 CZ ARG A 31 -4.745 7.819 -7.260 1.00 0.00 C ATOM 419 NH1 ARG A 31 -4.593 8.731 -6.290 1.00 0.00 N ATOM 420 NH2 ARG A 31 -4.356 8.101 -8.511 1.00 0.00 N ATOM 0 H ARG A 31 -4.534 1.785 -3.707 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.336 2.400 -6.267 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.368 3.673 -3.854 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.118 4.602 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -6.099 4.342 -6.634 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.026 4.548 -5.161 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -6.638 6.783 -5.358 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.981 6.454 -4.891 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.387 5.956 -7.741 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.889 8.517 -5.338 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.181 9.639 -6.504 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.472 7.407 -9.250 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.944 9.009 -8.724 1.00 0.00 H new ATOM 434 N ALA A 32 -2.134 2.824 -5.753 1.00 0.00 N ATOM 435 CA ALA A 32 -0.857 3.085 -6.395 1.00 0.00 C ATOM 436 C ALA A 32 -0.657 2.097 -7.546 1.00 0.00 C ATOM 437 O ALA A 32 -0.305 2.494 -8.655 1.00 0.00 O ATOM 438 CB ALA A 32 0.264 3.004 -5.356 1.00 0.00 C ATOM 0 H ALA A 32 -2.067 2.486 -4.793 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.839 4.090 -6.817 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.222 3.200 -5.838 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.092 3.746 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.278 2.008 -4.913 1.00 0.00 H new ATOM 444 N THR A 33 -0.892 0.829 -7.242 1.00 0.00 N ATOM 445 CA THR A 33 -0.743 -0.219 -8.237 1.00 0.00 C ATOM 446 C THR A 33 -2.095 -0.547 -8.873 1.00 0.00 C ATOM 447 O THR A 33 -2.430 -1.716 -9.059 1.00 0.00 O ATOM 448 CB THR A 33 -0.080 -1.421 -7.562 1.00 0.00 C ATOM 449 OG1 THR A 33 -0.800 -1.574 -6.342 1.00 0.00 O ATOM 450 CG2 THR A 33 1.353 -1.126 -7.115 1.00 0.00 C ATOM 0 H THR A 33 -1.185 0.504 -6.321 1.00 0.00 H new ATOM 0 HA THR A 33 -0.103 0.103 -9.059 1.00 0.00 H new ATOM 0 HB THR A 33 -0.078 -2.267 -8.249 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.672 -2.483 -5.999 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.776 -2.012 -6.642 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.956 -0.854 -7.981 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.349 -0.301 -6.402 1.00 0.00 H new ATOM 458 N ASN A 34 -2.836 0.505 -9.188 1.00 0.00 N ATOM 459 CA ASN A 34 -4.144 0.343 -9.799 1.00 0.00 C ATOM 460 C ASN A 34 -4.883 -0.809 -9.114 1.00 0.00 C ATOM 461 O ASN A 34 -5.111 -1.853 -9.722 1.00 0.00 O ATOM 462 CB ASN A 34 -4.020 0.007 -11.286 1.00 0.00 C ATOM 463 CG ASN A 34 -4.044 1.277 -12.139 1.00 0.00 C ATOM 464 OD1 ASN A 34 -3.957 2.389 -11.645 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.167 1.050 -13.444 1.00 0.00 N ATOM 0 H ASN A 34 -2.555 1.473 -9.031 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.687 1.281 -9.686 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.092 -0.537 -11.463 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.837 -0.651 -11.583 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.193 1.833 -14.098 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.235 0.093 -13.791 1.00 0.00 H new ATOM 472 N ASN A 35 -5.236 -0.579 -7.857 1.00 0.00 N ATOM 473 CA ASN A 35 -5.945 -1.584 -7.083 1.00 0.00 C ATOM 474 C ASN A 35 -5.358 -2.964 -7.389 1.00 0.00 C ATOM 475 O ASN A 35 -6.002 -3.785 -8.040 1.00 0.00 O ATOM 476 CB ASN A 35 -7.431 -1.611 -7.445 1.00 0.00 C ATOM 477 CG ASN A 35 -8.048 -0.216 -7.334 1.00 0.00 C ATOM 478 OD1 ASN A 35 -8.325 0.449 -8.318 1.00 0.00 O ATOM 479 ND2 ASN A 35 -8.248 0.189 -6.083 1.00 0.00 N ATOM 0 H ASN A 35 -5.044 0.288 -7.356 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.836 -1.336 -6.027 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.555 -1.987 -8.460 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -7.958 -2.299 -6.784 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -8.656 1.106 -5.903 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -7.993 -0.418 -5.304 1.00 0.00 H new ATOM 486 N SER A 36 -4.143 -3.175 -6.906 1.00 0.00 N ATOM 487 CA SER A 36 -3.462 -4.441 -7.119 1.00 0.00 C ATOM 488 C SER A 36 -2.919 -4.974 -5.792 1.00 0.00 C ATOM 489 O SER A 36 -2.456 -4.203 -4.953 1.00 0.00 O ATOM 490 CB SER A 36 -2.328 -4.292 -8.135 1.00 0.00 C ATOM 491 OG SER A 36 -1.640 -5.521 -8.351 1.00 0.00 O ATOM 0 H SER A 36 -3.612 -2.490 -6.368 1.00 0.00 H new ATOM 0 HA SER A 36 -4.183 -5.153 -7.521 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.733 -3.932 -9.081 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.623 -3.539 -7.784 1.00 0.00 H new ATOM 0 HG SER A 36 -1.573 -5.694 -9.313 1.00 0.00 H new ATOM 497 N LEU A 37 -2.995 -6.288 -5.643 1.00 0.00 N ATOM 498 CA LEU A 37 -2.517 -6.933 -4.431 1.00 0.00 C ATOM 499 C LEU A 37 -1.034 -7.274 -4.592 1.00 0.00 C ATOM 500 O LEU A 37 -0.206 -6.855 -3.784 1.00 0.00 O ATOM 501 CB LEU A 37 -3.391 -8.140 -4.086 1.00 0.00 C ATOM 502 CG LEU A 37 -2.840 -9.082 -3.014 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.767 -8.384 -1.655 1.00 0.00 C ATOM 504 CD2 LEU A 37 -3.655 -10.376 -2.950 1.00 0.00 C ATOM 0 H LEU A 37 -3.380 -6.924 -6.341 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.599 -6.256 -3.581 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.364 -7.776 -3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.557 -8.715 -4.997 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.822 -9.355 -3.291 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.372 -9.076 -0.911 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.112 -7.516 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.765 -8.062 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.243 -11.028 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.692 -10.141 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.612 -10.881 -3.915 1.00 0.00 H new ATOM 516 N GLU A 38 -0.743 -8.030 -5.640 1.00 0.00 N ATOM 517 CA GLU A 38 0.625 -8.432 -5.916 1.00 0.00 C ATOM 518 C GLU A 38 1.512 -7.200 -6.106 1.00 0.00 C ATOM 519 O GLU A 38 2.473 -7.002 -5.363 1.00 0.00 O ATOM 520 CB GLU A 38 0.691 -9.348 -7.140 1.00 0.00 C ATOM 521 CG GLU A 38 0.314 -10.784 -6.771 1.00 0.00 C ATOM 522 CD GLU A 38 0.819 -11.772 -7.824 1.00 0.00 C ATOM 523 OE1 GLU A 38 0.703 -11.433 -9.022 1.00 0.00 O ATOM 524 OE2 GLU A 38 1.310 -12.844 -7.408 1.00 0.00 O ATOM 0 H GLU A 38 -1.432 -8.375 -6.309 1.00 0.00 H new ATOM 0 HA GLU A 38 0.997 -8.996 -5.060 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.016 -8.978 -7.912 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.697 -9.329 -7.559 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.737 -11.036 -5.798 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.769 -10.867 -6.679 1.00 0.00 H new ATOM 531 N ARG A 39 1.159 -6.403 -7.104 1.00 0.00 N ATOM 532 CA ARG A 39 1.911 -5.196 -7.400 1.00 0.00 C ATOM 533 C ARG A 39 2.043 -4.332 -6.145 1.00 0.00 C ATOM 534 O ARG A 39 3.065 -3.677 -5.942 1.00 0.00 O ATOM 535 CB ARG A 39 1.232 -4.381 -8.503 1.00 0.00 C ATOM 536 CG ARG A 39 1.409 -5.050 -9.867 1.00 0.00 C ATOM 537 CD ARG A 39 1.953 -4.059 -10.898 1.00 0.00 C ATOM 538 NE ARG A 39 3.428 -3.988 -10.803 1.00 0.00 N ATOM 539 CZ ARG A 39 4.206 -3.327 -11.671 1.00 0.00 C ATOM 540 NH1 ARG A 39 3.655 -2.677 -12.704 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.536 -3.318 -11.506 1.00 0.00 N ATOM 0 H ARG A 39 0.362 -6.570 -7.718 1.00 0.00 H new ATOM 0 HA ARG A 39 2.901 -5.497 -7.743 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.170 -4.276 -8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.653 -3.376 -8.529 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.091 -5.896 -9.775 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.453 -5.447 -10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.659 -4.368 -11.901 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.522 -3.072 -10.729 1.00 0.00 H new ATOM 0 HE ARG A 39 3.881 -4.473 -10.028 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.643 -2.685 -12.830 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.247 -2.174 -13.365 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.956 -3.814 -10.720 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.128 -2.815 -12.167 1.00 0.00 H new ATOM 555 N ALA A 40 0.995 -4.357 -5.334 1.00 0.00 N ATOM 556 CA ALA A 40 0.982 -3.584 -4.104 1.00 0.00 C ATOM 557 C ALA A 40 2.149 -4.024 -3.217 1.00 0.00 C ATOM 558 O ALA A 40 3.077 -3.253 -2.979 1.00 0.00 O ATOM 559 CB ALA A 40 -0.372 -3.751 -3.411 1.00 0.00 C ATOM 0 H ALA A 40 0.149 -4.901 -5.505 1.00 0.00 H new ATOM 0 HA ALA A 40 1.112 -2.523 -4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.382 -3.171 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.164 -3.397 -4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.535 -4.804 -3.180 1.00 0.00 H new ATOM 565 N VAL A 41 2.063 -5.262 -2.753 1.00 0.00 N ATOM 566 CA VAL A 41 3.100 -5.814 -1.898 1.00 0.00 C ATOM 567 C VAL A 41 4.471 -5.389 -2.427 1.00 0.00 C ATOM 568 O VAL A 41 5.353 -5.022 -1.652 1.00 0.00 O ATOM 569 CB VAL A 41 2.943 -7.332 -1.797 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.201 -7.976 -1.212 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.705 -7.702 -0.977 1.00 0.00 C ATOM 0 H VAL A 41 1.291 -5.898 -2.953 1.00 0.00 H new ATOM 0 HA VAL A 41 3.007 -5.423 -0.885 1.00 0.00 H new ATOM 0 HB VAL A 41 2.806 -7.722 -2.805 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.062 -9.055 -1.151 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.054 -7.755 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.384 -7.577 -0.214 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.617 -8.787 -0.921 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.799 -7.293 0.029 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.816 -7.290 -1.454 1.00 0.00 H new ATOM 581 N ASP A 42 4.608 -5.452 -3.743 1.00 0.00 N ATOM 582 CA ASP A 42 5.857 -5.079 -4.385 1.00 0.00 C ATOM 583 C ASP A 42 6.130 -3.594 -4.134 1.00 0.00 C ATOM 584 O ASP A 42 7.236 -3.220 -3.747 1.00 0.00 O ATOM 585 CB ASP A 42 5.785 -5.296 -5.898 1.00 0.00 C ATOM 586 CG ASP A 42 6.053 -6.731 -6.358 1.00 0.00 C ATOM 587 OD1 ASP A 42 5.458 -7.644 -5.746 1.00 0.00 O ATOM 588 OD2 ASP A 42 6.847 -6.882 -7.312 1.00 0.00 O ATOM 0 H ASP A 42 3.874 -5.756 -4.383 1.00 0.00 H new ATOM 0 HA ASP A 42 6.649 -5.701 -3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.796 -4.997 -6.246 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.506 -4.635 -6.380 1.00 0.00 H new ATOM 593 N TRP A 43 5.103 -2.789 -4.363 1.00 0.00 N ATOM 594 CA TRP A 43 5.219 -1.354 -4.166 1.00 0.00 C ATOM 595 C TRP A 43 5.536 -1.103 -2.691 1.00 0.00 C ATOM 596 O TRP A 43 6.285 -0.185 -2.361 1.00 0.00 O ATOM 597 CB TRP A 43 3.955 -0.633 -4.637 1.00 0.00 C ATOM 598 CG TRP A 43 4.063 0.893 -4.611 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.462 1.709 -5.597 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.750 1.759 -3.500 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.429 3.031 -5.204 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.983 3.063 -3.888 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.286 1.451 -2.209 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.779 4.162 -3.045 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.088 2.560 -1.378 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.317 3.878 -1.754 1.00 0.00 C ATOM 0 H TRP A 43 4.187 -3.103 -4.683 1.00 0.00 H new ATOM 0 HA TRP A 43 6.029 -0.946 -4.770 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.723 -0.953 -5.653 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.119 -0.939 -4.008 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.771 1.374 -6.576 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.685 3.837 -5.774 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.097 0.439 -1.884 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.968 5.174 -3.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.732 2.379 -0.374 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.139 4.680 -1.053 1.00 0.00 H new ATOM 617 N ILE A 44 4.951 -1.936 -1.843 1.00 0.00 N ATOM 618 CA ILE A 44 5.162 -1.816 -0.410 1.00 0.00 C ATOM 619 C ILE A 44 6.632 -2.096 -0.090 1.00 0.00 C ATOM 620 O ILE A 44 7.373 -1.188 0.282 1.00 0.00 O ATOM 621 CB ILE A 44 4.185 -2.714 0.352 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.796 -2.075 0.425 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.729 -3.062 1.739 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.771 -3.057 0.997 1.00 0.00 C ATOM 0 H ILE A 44 4.331 -2.697 -2.121 1.00 0.00 H new ATOM 0 HA ILE A 44 4.951 -0.800 -0.077 1.00 0.00 H new ATOM 0 HB ILE A 44 4.081 -3.650 -0.197 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.835 -1.181 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.485 -1.757 -0.570 1.00 0.00 H new ATOM 0 HG21 ILE A 44 4.016 -3.701 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.679 -3.587 1.636 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.881 -2.146 2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.792 -2.579 1.038 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.717 -3.939 0.359 1.00 0.00 H new ATOM 0 HD13 ILE A 44 2.073 -3.354 2.002 1.00 0.00 H new ATOM 636 N PHE A 45 7.009 -3.356 -0.247 1.00 0.00 N ATOM 637 CA PHE A 45 8.377 -3.767 0.020 1.00 0.00 C ATOM 638 C PHE A 45 9.373 -2.731 -0.505 1.00 0.00 C ATOM 639 O PHE A 45 10.476 -2.602 0.022 1.00 0.00 O ATOM 640 CB PHE A 45 8.599 -5.089 -0.716 1.00 0.00 C ATOM 641 CG PHE A 45 8.331 -6.330 0.139 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.069 -6.601 0.567 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.354 -7.162 0.470 1.00 0.00 C ATOM 644 CE1 PHE A 45 6.820 -7.752 1.360 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.106 -8.313 1.263 1.00 0.00 C ATOM 646 CZ PHE A 45 7.844 -8.584 1.692 1.00 0.00 C ATOM 0 H PHE A 45 6.391 -4.106 -0.556 1.00 0.00 H new ATOM 0 HA PHE A 45 8.532 -3.869 1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.952 -5.118 -1.593 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.627 -5.124 -1.077 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.256 -5.941 0.304 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.356 -6.947 0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.818 -7.967 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.919 -8.973 1.526 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.655 -9.459 2.296 1.00 0.00 H new ATOM 656 N SER A 46 8.947 -2.019 -1.539 1.00 0.00 N ATOM 657 CA SER A 46 9.788 -0.999 -2.141 1.00 0.00 C ATOM 658 C SER A 46 9.722 0.288 -1.317 1.00 0.00 C ATOM 659 O SER A 46 10.749 0.900 -1.030 1.00 0.00 O ATOM 660 CB SER A 46 9.371 -0.725 -3.588 1.00 0.00 C ATOM 661 OG SER A 46 10.029 0.419 -4.126 1.00 0.00 O ATOM 0 H SER A 46 8.031 -2.129 -1.974 1.00 0.00 H new ATOM 0 HA SER A 46 10.815 -1.364 -2.150 1.00 0.00 H new ATOM 0 HB2 SER A 46 9.599 -1.596 -4.202 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.292 -0.577 -3.632 1.00 0.00 H new ATOM 0 HG SER A 46 9.737 0.559 -5.051 1.00 0.00 H new