USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 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 18 MET CE :methyl -140:sc= -3.8! (180deg=-3.07!) USER MOD Set 1.2: A 21 MET CE :methyl -179:sc= -3.73 (180deg=-3.77) USER MOD Single : A 14 SER OG : rot 90:sc= -0.288 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.231 K(o=-0.23,f=-1.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0458 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= -0.126 K(o=-0.13,f=-2.9!) USER MOD Single : A 36 THR OG1 : rot 76:sc= 0.798 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.022) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -90:sc= -1.03 USER MOD Single : A 49 GLN : amide:sc= -0.0523 K(o=-0.052,f=-0.89) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 3.383 -14.283 -3.836 1.00 71.03 N ATOM 75 CA ALA A 7 2.393 -15.332 -4.046 1.00 22.51 C ATOM 76 C ALA A 7 1.940 -15.932 -2.719 1.00 72.22 C ATOM 77 O ALA A 7 2.249 -15.404 -1.651 1.00 35.43 O ATOM 78 CB ALA A 7 2.957 -16.417 -4.952 1.00 44.31 C ATOM 0 HA ALA A 7 1.524 -14.886 -4.529 1.00 22.51 H new ATOM 0 HB1 ALA A 7 2.207 -17.194 -5.100 1.00 44.31 H new ATOM 0 HB2 ALA A 7 3.225 -15.983 -5.915 1.00 44.31 H new ATOM 0 HB3 ALA A 7 3.843 -16.852 -4.490 1.00 44.31 H new ATOM 84 N ASP A 8 1.206 -17.037 -2.795 1.00 14.30 N ATOM 85 CA ASP A 8 0.710 -17.709 -1.599 1.00 54.45 C ATOM 86 C ASP A 8 0.985 -19.208 -1.665 1.00 12.30 C ATOM 87 O ASP A 8 1.211 -19.776 -2.733 1.00 41.04 O ATOM 88 CB ASP A 8 -0.790 -17.460 -1.434 1.00 13.43 C ATOM 89 CG ASP A 8 -1.103 -16.588 -0.233 1.00 74.32 C ATOM 90 OD1 ASP A 8 -0.405 -15.571 -0.040 1.00 10.12 O ATOM 91 OD2 ASP A 8 -2.047 -16.923 0.512 1.00 32.25 O ATOM 0 H ASP A 8 0.941 -17.486 -3.672 1.00 14.30 H new ATOM 0 HA ASP A 8 1.236 -17.299 -0.737 1.00 54.45 H new ATOM 0 HB2 ASP A 8 -1.178 -16.985 -2.335 1.00 13.43 H new ATOM 0 HB3 ASP A 8 -1.305 -18.415 -1.330 1.00 13.43 H new ATOM 96 N PRO A 9 0.966 -19.865 -0.496 1.00 5.43 N ATOM 97 CA PRO A 9 1.213 -21.306 -0.394 1.00 34.12 C ATOM 98 C PRO A 9 0.076 -22.132 -0.987 1.00 42.43 C ATOM 99 O PRO A 9 0.302 -23.207 -1.542 1.00 71.14 O ATOM 100 CB PRO A 9 1.314 -21.543 1.115 1.00 11.22 C ATOM 101 CG PRO A 9 0.527 -20.435 1.726 1.00 75.40 C ATOM 102 CD PRO A 9 0.704 -19.251 0.817 1.00 54.12 C ATOM 0 HA PRO A 9 2.103 -21.607 -0.947 1.00 34.12 H new ATOM 0 HB2 PRO A 9 0.908 -22.516 1.391 1.00 11.22 H new ATOM 0 HB3 PRO A 9 2.351 -21.524 1.450 1.00 11.22 H new ATOM 0 HG2 PRO A 9 -0.525 -20.706 1.814 1.00 75.40 H new ATOM 0 HG3 PRO A 9 0.883 -20.212 2.732 1.00 75.40 H new ATOM 0 HD2 PRO A 9 -0.187 -18.623 0.797 1.00 54.12 H new ATOM 0 HD3 PRO A 9 1.532 -18.619 1.137 1.00 54.12 H new ATOM 110 N ARG A 10 -1.145 -21.621 -0.867 1.00 71.41 N ATOM 111 CA ARG A 10 -2.317 -22.313 -1.391 1.00 42.54 C ATOM 112 C ARG A 10 -2.603 -21.884 -2.828 1.00 14.04 C ATOM 113 O ARG A 10 -3.663 -22.186 -3.377 1.00 74.44 O ATOM 114 CB ARG A 10 -3.537 -22.033 -0.511 1.00 45.24 C ATOM 115 CG ARG A 10 -3.268 -22.206 0.975 1.00 40.24 C ATOM 116 CD ARG A 10 -2.808 -23.619 1.297 1.00 50.12 C ATOM 117 NE ARG A 10 -2.889 -23.908 2.726 1.00 61.40 N ATOM 118 CZ ARG A 10 -4.015 -24.244 3.345 1.00 31.42 C ATOM 119 NH1 ARG A 10 -5.149 -24.333 2.664 1.00 70.21 N ATOM 120 NH2 ARG A 10 -4.008 -24.493 4.649 1.00 53.14 N ATOM 0 H ARG A 10 -1.349 -20.731 -0.412 1.00 71.41 H new ATOM 0 HA ARG A 10 -2.111 -23.383 -1.383 1.00 42.54 H new ATOM 0 HB2 ARG A 10 -3.880 -21.015 -0.693 1.00 45.24 H new ATOM 0 HB3 ARG A 10 -4.347 -22.700 -0.805 1.00 45.24 H new ATOM 0 HG2 ARG A 10 -2.507 -21.493 1.294 1.00 40.24 H new ATOM 0 HG3 ARG A 10 -4.173 -21.980 1.539 1.00 40.24 H new ATOM 0 HD2 ARG A 10 -3.420 -24.334 0.747 1.00 50.12 H new ATOM 0 HD3 ARG A 10 -1.781 -23.752 0.958 1.00 50.12 H new ATOM 0 HE ARG A 10 -2.034 -23.849 3.279 1.00 61.40 H new ATOM 0 HH11 ARG A 10 -5.158 -24.143 1.662 1.00 70.21 H new ATOM 0 HH12 ARG A 10 -6.012 -24.591 3.142 1.00 70.21 H new ATOM 0 HH21 ARG A 10 -3.137 -24.426 5.176 1.00 53.14 H new ATOM 0 HH22 ARG A 10 -4.873 -24.751 5.124 1.00 53.14 H new ATOM 134 N LEU A 11 -1.653 -21.178 -3.430 1.00 24.05 N ATOM 135 CA LEU A 11 -1.802 -20.707 -4.802 1.00 54.01 C ATOM 136 C LEU A 11 -0.702 -21.272 -5.695 1.00 13.02 C ATOM 137 O LEU A 11 -0.974 -21.790 -6.778 1.00 62.33 O ATOM 138 CB LEU A 11 -1.774 -19.178 -4.843 1.00 64.14 C ATOM 139 CG LEU A 11 -1.715 -18.545 -6.234 1.00 74.22 C ATOM 140 CD1 LEU A 11 -3.034 -18.742 -6.966 1.00 11.13 C ATOM 141 CD2 LEU A 11 -1.375 -17.066 -6.133 1.00 11.51 C ATOM 0 H LEU A 11 -0.770 -20.919 -2.989 1.00 24.05 H new ATOM 0 HA LEU A 11 -2.764 -21.057 -5.177 1.00 54.01 H new ATOM 0 HB2 LEU A 11 -2.662 -18.804 -4.333 1.00 64.14 H new ATOM 0 HB3 LEU A 11 -0.911 -18.835 -4.273 1.00 64.14 H new ATOM 0 HG LEU A 11 -0.929 -19.040 -6.804 1.00 74.22 H new ATOM 0 HD11 LEU A 11 -2.974 -18.285 -7.954 1.00 11.13 H new ATOM 0 HD12 LEU A 11 -3.236 -19.808 -7.071 1.00 11.13 H new ATOM 0 HD13 LEU A 11 -3.838 -18.274 -6.398 1.00 11.13 H new ATOM 0 HD21 LEU A 11 -1.337 -16.632 -7.132 1.00 11.51 H new ATOM 0 HD22 LEU A 11 -2.138 -16.557 -5.545 1.00 11.51 H new ATOM 0 HD23 LEU A 11 -0.405 -16.948 -5.649 1.00 11.51 H new ATOM 153 N ILE A 12 0.539 -21.170 -5.232 1.00 31.03 N ATOM 154 CA ILE A 12 1.679 -21.674 -5.987 1.00 3.11 C ATOM 155 C ILE A 12 1.480 -23.136 -6.373 1.00 5.32 C ATOM 156 O ILE A 12 1.983 -23.590 -7.400 1.00 23.12 O ATOM 157 CB ILE A 12 2.988 -21.539 -5.187 1.00 23.43 C ATOM 158 CG1 ILE A 12 2.905 -22.349 -3.891 1.00 11.31 C ATOM 159 CG2 ILE A 12 3.277 -20.076 -4.886 1.00 63.31 C ATOM 160 CD1 ILE A 12 3.490 -23.739 -4.008 1.00 2.41 C ATOM 0 H ILE A 12 0.781 -20.743 -4.338 1.00 31.03 H new ATOM 0 HA ILE A 12 1.751 -21.069 -6.891 1.00 3.11 H new ATOM 0 HB ILE A 12 3.806 -21.934 -5.789 1.00 23.43 H new ATOM 0 HG12 ILE A 12 3.427 -21.809 -3.101 1.00 11.31 H new ATOM 0 HG13 ILE A 12 1.861 -22.427 -3.587 1.00 11.31 H new ATOM 0 HG21 ILE A 12 4.205 -19.997 -4.320 1.00 63.31 H new ATOM 0 HG22 ILE A 12 3.374 -19.524 -5.821 1.00 63.31 H new ATOM 0 HG23 ILE A 12 2.459 -19.656 -4.301 1.00 63.31 H new ATOM 0 HD11 ILE A 12 3.397 -24.255 -3.052 1.00 2.41 H new ATOM 0 HD12 ILE A 12 2.953 -24.297 -4.775 1.00 2.41 H new ATOM 0 HD13 ILE A 12 4.543 -23.669 -4.281 1.00 2.41 H new ATOM 172 N GLU A 13 0.742 -23.866 -5.543 1.00 23.12 N ATOM 173 CA GLU A 13 0.476 -25.277 -5.799 1.00 2.15 C ATOM 174 C GLU A 13 -0.103 -25.477 -7.196 1.00 14.40 C ATOM 175 O GLU A 13 0.209 -26.455 -7.875 1.00 51.41 O ATOM 176 CB GLU A 13 -0.488 -25.835 -4.750 1.00 31.11 C ATOM 177 CG GLU A 13 -1.679 -24.932 -4.477 1.00 34.33 C ATOM 178 CD GLU A 13 -2.861 -25.685 -3.896 1.00 62.13 C ATOM 179 OE1 GLU A 13 -2.810 -26.933 -3.862 1.00 3.51 O ATOM 180 OE2 GLU A 13 -3.836 -25.028 -3.477 1.00 0.41 O ATOM 0 H GLU A 13 0.318 -23.505 -4.689 1.00 23.12 H new ATOM 0 HA GLU A 13 1.421 -25.816 -5.736 1.00 2.15 H new ATOM 0 HB2 GLU A 13 -0.849 -26.808 -5.082 1.00 31.11 H new ATOM 0 HB3 GLU A 13 0.055 -25.997 -3.819 1.00 31.11 H new ATOM 0 HG2 GLU A 13 -1.381 -24.143 -3.787 1.00 34.33 H new ATOM 0 HG3 GLU A 13 -1.982 -24.447 -5.405 1.00 34.33 H new ATOM 187 N SER A 14 -0.950 -24.543 -7.618 1.00 42.32 N ATOM 188 CA SER A 14 -1.577 -24.618 -8.932 1.00 51.45 C ATOM 189 C SER A 14 -0.614 -24.154 -10.021 1.00 51.03 C ATOM 190 O SER A 14 -0.419 -24.839 -11.027 1.00 1.55 O ATOM 191 CB SER A 14 -2.848 -23.766 -8.964 1.00 21.35 C ATOM 192 OG SER A 14 -3.983 -24.531 -8.595 1.00 1.30 O ATOM 0 H SER A 14 -1.217 -23.726 -7.069 1.00 42.32 H new ATOM 0 HA SER A 14 -1.840 -25.659 -9.122 1.00 51.45 H new ATOM 0 HB2 SER A 14 -2.740 -22.920 -8.286 1.00 21.35 H new ATOM 0 HB3 SER A 14 -2.991 -23.357 -9.964 1.00 21.35 H new ATOM 0 HG SER A 14 -4.112 -24.478 -7.625 1.00 1.30 H new ATOM 198 N LEU A 15 -0.015 -22.987 -9.814 1.00 4.10 N ATOM 199 CA LEU A 15 0.929 -22.430 -10.777 1.00 50.30 C ATOM 200 C LEU A 15 1.965 -23.471 -11.189 1.00 51.32 C ATOM 201 O LEU A 15 2.289 -23.605 -12.369 1.00 61.00 O ATOM 202 CB LEU A 15 1.628 -21.204 -10.186 1.00 20.45 C ATOM 203 CG LEU A 15 0.772 -19.945 -10.046 1.00 72.25 C ATOM 204 CD1 LEU A 15 0.877 -19.381 -8.638 1.00 73.20 C ATOM 205 CD2 LEU A 15 1.187 -18.902 -11.073 1.00 45.41 C ATOM 0 H LEU A 15 -0.166 -22.408 -8.988 1.00 4.10 H new ATOM 0 HA LEU A 15 0.370 -22.130 -11.664 1.00 50.30 H new ATOM 0 HB2 LEU A 15 2.012 -21.469 -9.201 1.00 20.45 H new ATOM 0 HB3 LEU A 15 2.489 -20.966 -10.810 1.00 20.45 H new ATOM 0 HG LEU A 15 -0.268 -20.214 -10.230 1.00 72.25 H new ATOM 0 HD11 LEU A 15 0.261 -18.485 -8.558 1.00 73.20 H new ATOM 0 HD12 LEU A 15 0.530 -20.125 -7.921 1.00 73.20 H new ATOM 0 HD13 LEU A 15 1.915 -19.127 -8.424 1.00 73.20 H new ATOM 0 HD21 LEU A 15 0.567 -18.013 -10.959 1.00 45.41 H new ATOM 0 HD22 LEU A 15 2.233 -18.637 -10.920 1.00 45.41 H new ATOM 0 HD23 LEU A 15 1.058 -19.308 -12.076 1.00 45.41 H new ATOM 217 N SER A 16 2.479 -24.207 -10.209 1.00 42.41 N ATOM 218 CA SER A 16 3.480 -25.235 -10.470 1.00 34.15 C ATOM 219 C SER A 16 3.025 -26.163 -11.592 1.00 42.12 C ATOM 220 O SER A 16 3.841 -26.660 -12.368 1.00 53.14 O ATOM 221 CB SER A 16 3.751 -26.046 -9.201 1.00 14.22 C ATOM 222 OG SER A 16 5.142 -26.180 -8.969 1.00 1.45 O ATOM 0 H SER A 16 2.219 -24.111 -9.227 1.00 42.41 H new ATOM 0 HA SER A 16 4.401 -24.741 -10.781 1.00 34.15 H new ATOM 0 HB2 SER A 16 3.282 -25.558 -8.347 1.00 14.22 H new ATOM 0 HB3 SER A 16 3.298 -27.033 -9.293 1.00 14.22 H new ATOM 0 HG SER A 16 5.289 -26.701 -8.152 1.00 1.45 H new ATOM 228 N GLN A 17 1.718 -26.391 -11.670 1.00 42.15 N ATOM 229 CA GLN A 17 1.155 -27.259 -12.697 1.00 72.43 C ATOM 230 C GLN A 17 1.026 -26.520 -14.025 1.00 31.11 C ATOM 231 O GLN A 17 1.276 -27.086 -15.088 1.00 65.34 O ATOM 232 CB GLN A 17 -0.213 -27.784 -12.257 1.00 60.11 C ATOM 233 CG GLN A 17 -0.246 -28.262 -10.814 1.00 41.53 C ATOM 234 CD GLN A 17 -0.868 -29.636 -10.669 1.00 32.25 C ATOM 235 OE1 GLN A 17 -0.759 -30.477 -11.561 1.00 72.50 O ATOM 236 NE2 GLN A 17 -1.526 -29.872 -9.539 1.00 43.01 N ATOM 0 H GLN A 17 1.030 -25.987 -11.035 1.00 42.15 H new ATOM 0 HA GLN A 17 1.833 -28.101 -12.836 1.00 72.43 H new ATOM 0 HB2 GLN A 17 -0.954 -26.996 -12.387 1.00 60.11 H new ATOM 0 HB3 GLN A 17 -0.505 -28.606 -12.910 1.00 60.11 H new ATOM 0 HG2 GLN A 17 0.770 -28.284 -10.419 1.00 41.53 H new ATOM 0 HG3 GLN A 17 -0.807 -27.548 -10.211 1.00 41.53 H new ATOM 0 HE21 GLN A 17 -1.592 -29.146 -8.826 1.00 43.01 H new ATOM 0 HE22 GLN A 17 -1.965 -30.779 -9.385 1.00 43.01 H new ATOM 245 N MET A 18 0.633 -25.252 -13.955 1.00 20.41 N ATOM 246 CA MET A 18 0.472 -24.435 -15.152 1.00 73.51 C ATOM 247 C MET A 18 1.820 -24.169 -15.814 1.00 52.20 C ATOM 248 O MET A 18 2.035 -24.526 -16.973 1.00 43.10 O ATOM 249 CB MET A 18 -0.209 -23.111 -14.803 1.00 55.35 C ATOM 250 CG MET A 18 -1.480 -23.277 -13.985 1.00 62.34 C ATOM 251 SD MET A 18 -2.966 -22.862 -14.918 1.00 40.11 S ATOM 252 CE MET A 18 -2.667 -23.750 -16.445 1.00 1.33 C ATOM 0 H MET A 18 0.420 -24.769 -13.082 1.00 20.41 H new ATOM 0 HA MET A 18 -0.155 -24.983 -15.855 1.00 73.51 H new ATOM 0 HB2 MET A 18 0.491 -22.487 -14.248 1.00 55.35 H new ATOM 0 HB3 MET A 18 -0.447 -22.580 -15.725 1.00 55.35 H new ATOM 0 HG2 MET A 18 -1.551 -24.307 -13.636 1.00 62.34 H new ATOM 0 HG3 MET A 18 -1.423 -22.644 -13.100 1.00 62.34 H new ATOM 0 HE1 MET A 18 -2.988 -23.140 -17.289 1.00 1.33 H new ATOM 0 HE2 MET A 18 -1.603 -23.967 -16.537 1.00 1.33 H new ATOM 0 HE3 MET A 18 -3.228 -24.684 -16.438 1.00 1.33 H new ATOM 262 N LEU A 19 2.724 -23.539 -15.072 1.00 31.22 N ATOM 263 CA LEU A 19 4.052 -23.224 -15.587 1.00 71.31 C ATOM 264 C LEU A 19 4.745 -24.479 -16.109 1.00 51.24 C ATOM 265 O LEU A 19 5.517 -24.421 -17.066 1.00 43.41 O ATOM 266 CB LEU A 19 4.903 -22.575 -14.495 1.00 5.30 C ATOM 267 CG LEU A 19 4.255 -21.414 -13.739 1.00 72.43 C ATOM 268 CD1 LEU A 19 5.209 -20.858 -12.694 1.00 43.03 C ATOM 269 CD2 LEU A 19 3.825 -20.322 -14.707 1.00 53.31 C ATOM 0 H LEU A 19 2.562 -23.236 -14.112 1.00 31.22 H new ATOM 0 HA LEU A 19 3.937 -22.523 -16.414 1.00 71.31 H new ATOM 0 HB2 LEU A 19 5.179 -23.343 -13.773 1.00 5.30 H new ATOM 0 HB3 LEU A 19 5.827 -22.216 -14.948 1.00 5.30 H new ATOM 0 HG LEU A 19 3.368 -21.788 -13.228 1.00 72.43 H new ATOM 0 HD11 LEU A 19 4.730 -20.033 -12.167 1.00 43.03 H new ATOM 0 HD12 LEU A 19 5.467 -21.643 -11.983 1.00 43.03 H new ATOM 0 HD13 LEU A 19 6.115 -20.499 -13.183 1.00 43.03 H new ATOM 0 HD21 LEU A 19 3.366 -19.504 -14.152 1.00 53.31 H new ATOM 0 HD22 LEU A 19 4.696 -19.951 -15.247 1.00 53.31 H new ATOM 0 HD23 LEU A 19 3.104 -20.728 -15.417 1.00 53.31 H new ATOM 281 N SER A 20 4.462 -25.612 -15.476 1.00 34.41 N ATOM 282 CA SER A 20 5.059 -26.881 -15.876 1.00 32.34 C ATOM 283 C SER A 20 4.332 -27.467 -17.082 1.00 62.43 C ATOM 284 O SER A 20 4.914 -28.214 -17.869 1.00 5.15 O ATOM 285 CB SER A 20 5.023 -27.875 -14.713 1.00 2.44 C ATOM 286 OG SER A 20 5.731 -29.060 -15.032 1.00 50.15 O ATOM 0 H SER A 20 3.823 -25.678 -14.684 1.00 34.41 H new ATOM 0 HA SER A 20 6.096 -26.694 -16.154 1.00 32.34 H new ATOM 0 HB2 SER A 20 5.458 -27.416 -13.825 1.00 2.44 H new ATOM 0 HB3 SER A 20 3.989 -28.120 -14.472 1.00 2.44 H new ATOM 0 HG SER A 20 5.694 -29.678 -14.272 1.00 50.15 H new ATOM 292 N MET A 21 3.056 -27.123 -17.221 1.00 61.23 N ATOM 293 CA MET A 21 2.249 -27.614 -18.333 1.00 3.14 C ATOM 294 C MET A 21 2.543 -26.828 -19.606 1.00 64.15 C ATOM 295 O MET A 21 2.474 -27.368 -20.710 1.00 12.50 O ATOM 296 CB MET A 21 0.761 -27.517 -17.992 1.00 30.31 C ATOM 297 CG MET A 21 0.182 -28.805 -17.429 1.00 15.11 C ATOM 298 SD MET A 21 -1.595 -28.699 -17.138 1.00 42.45 S ATOM 299 CE MET A 21 -1.689 -27.198 -16.165 1.00 54.12 C ATOM 0 H MET A 21 2.558 -26.507 -16.578 1.00 61.23 H new ATOM 0 HA MET A 21 2.508 -28.659 -18.504 1.00 3.14 H new ATOM 0 HB2 MET A 21 0.614 -26.715 -17.268 1.00 30.31 H new ATOM 0 HB3 MET A 21 0.208 -27.241 -18.890 1.00 30.31 H new ATOM 0 HG2 MET A 21 0.385 -29.623 -18.121 1.00 15.11 H new ATOM 0 HG3 MET A 21 0.686 -29.047 -16.493 1.00 15.11 H new ATOM 0 HE1 MET A 21 -2.726 -27.007 -15.891 1.00 54.12 H new ATOM 0 HE2 MET A 21 -1.090 -27.312 -15.262 1.00 54.12 H new ATOM 0 HE3 MET A 21 -1.308 -26.361 -16.750 1.00 54.12 H new ATOM 309 N GLY A 22 2.872 -25.550 -19.446 1.00 10.23 N ATOM 310 CA GLY A 22 3.171 -24.711 -20.592 1.00 0.15 C ATOM 311 C GLY A 22 2.525 -23.343 -20.493 1.00 23.11 C ATOM 312 O GLY A 22 1.885 -22.881 -21.438 1.00 34.45 O ATOM 0 H GLY A 22 2.937 -25.080 -18.543 1.00 10.23 H new ATOM 0 HA2 GLY A 22 4.251 -24.594 -20.681 1.00 0.15 H new ATOM 0 HA3 GLY A 22 2.828 -25.206 -21.500 1.00 0.15 H new ATOM 316 N PHE A 23 2.692 -22.693 -19.346 1.00 22.00 N ATOM 317 CA PHE A 23 2.118 -21.371 -19.126 1.00 42.42 C ATOM 318 C PHE A 23 3.093 -20.473 -18.369 1.00 62.53 C ATOM 319 O PHE A 23 4.186 -20.901 -17.997 1.00 33.13 O ATOM 320 CB PHE A 23 0.804 -21.484 -18.350 1.00 64.12 C ATOM 321 CG PHE A 23 -0.277 -22.203 -19.104 1.00 71.25 C ATOM 322 CD1 PHE A 23 -0.411 -23.579 -19.007 1.00 42.11 C ATOM 323 CD2 PHE A 23 -1.160 -21.504 -19.911 1.00 41.44 C ATOM 324 CE1 PHE A 23 -1.405 -24.244 -19.700 1.00 12.24 C ATOM 325 CE2 PHE A 23 -2.156 -22.163 -20.606 1.00 15.12 C ATOM 326 CZ PHE A 23 -2.279 -23.535 -20.501 1.00 5.22 C ATOM 0 H PHE A 23 3.220 -23.060 -18.555 1.00 22.00 H new ATOM 0 HA PHE A 23 1.920 -20.923 -20.100 1.00 42.42 H new ATOM 0 HB2 PHE A 23 0.990 -22.006 -17.411 1.00 64.12 H new ATOM 0 HB3 PHE A 23 0.454 -20.483 -18.095 1.00 64.12 H new ATOM 0 HD1 PHE A 23 0.270 -24.138 -18.382 1.00 42.11 H new ATOM 0 HD2 PHE A 23 -1.069 -20.431 -19.998 1.00 41.44 H new ATOM 0 HE1 PHE A 23 -1.498 -25.317 -19.615 1.00 12.24 H new ATOM 0 HE2 PHE A 23 -2.838 -21.606 -21.231 1.00 15.12 H new ATOM 0 HZ PHE A 23 -3.057 -24.052 -21.044 1.00 5.22 H new ATOM 336 N SER A 24 2.690 -19.227 -18.146 1.00 53.22 N ATOM 337 CA SER A 24 3.529 -18.267 -17.438 1.00 35.11 C ATOM 338 C SER A 24 2.680 -17.330 -16.584 1.00 33.11 C ATOM 339 O SER A 24 1.482 -17.552 -16.402 1.00 44.32 O ATOM 340 CB SER A 24 4.362 -17.455 -18.431 1.00 71.34 C ATOM 341 OG SER A 24 4.764 -18.253 -19.531 1.00 72.15 O ATOM 0 H SER A 24 1.787 -18.858 -18.445 1.00 53.22 H new ATOM 0 HA SER A 24 4.199 -18.822 -16.782 1.00 35.11 H new ATOM 0 HB2 SER A 24 3.781 -16.604 -18.788 1.00 71.34 H new ATOM 0 HB3 SER A 24 5.242 -17.052 -17.929 1.00 71.34 H new ATOM 0 HG SER A 24 5.294 -17.711 -20.152 1.00 72.15 H new ATOM 347 N ASP A 25 3.309 -16.283 -16.062 1.00 51.11 N ATOM 348 CA ASP A 25 2.613 -15.310 -15.228 1.00 33.53 C ATOM 349 C ASP A 25 2.906 -13.887 -15.692 1.00 31.20 C ATOM 350 O ASP A 25 2.946 -12.958 -14.887 1.00 3.15 O ATOM 351 CB ASP A 25 3.022 -15.477 -13.763 1.00 61.15 C ATOM 352 CG ASP A 25 4.527 -15.523 -13.585 1.00 11.33 C ATOM 353 OD1 ASP A 25 5.242 -14.935 -14.423 1.00 74.00 O ATOM 354 OD2 ASP A 25 4.990 -16.147 -12.607 1.00 10.01 O ATOM 0 H ASP A 25 4.300 -16.086 -16.202 1.00 51.11 H new ATOM 0 HA ASP A 25 1.542 -15.489 -15.321 1.00 33.53 H new ATOM 0 HB2 ASP A 25 2.615 -14.652 -13.179 1.00 61.15 H new ATOM 0 HB3 ASP A 25 2.584 -16.394 -13.368 1.00 61.15 H new ATOM 359 N GLU A 26 3.111 -13.726 -16.996 1.00 12.35 N ATOM 360 CA GLU A 26 3.402 -12.416 -17.566 1.00 3.33 C ATOM 361 C GLU A 26 2.362 -11.388 -17.128 1.00 63.34 C ATOM 362 O GLU A 26 1.185 -11.498 -17.467 1.00 34.34 O ATOM 363 CB GLU A 26 3.444 -12.497 -19.093 1.00 73.41 C ATOM 364 CG GLU A 26 4.538 -13.408 -19.625 1.00 35.34 C ATOM 365 CD GLU A 26 5.741 -12.639 -20.133 1.00 62.14 C ATOM 366 OE1 GLU A 26 5.569 -11.800 -21.041 1.00 50.54 O ATOM 367 OE2 GLU A 26 6.856 -12.877 -19.623 1.00 32.14 O ATOM 0 H GLU A 26 3.081 -14.485 -17.676 1.00 12.35 H new ATOM 0 HA GLU A 26 4.378 -12.098 -17.200 1.00 3.33 H new ATOM 0 HB2 GLU A 26 2.479 -12.851 -19.456 1.00 73.41 H new ATOM 0 HB3 GLU A 26 3.588 -11.495 -19.498 1.00 73.41 H new ATOM 0 HG2 GLU A 26 4.854 -14.090 -18.835 1.00 35.34 H new ATOM 0 HG3 GLU A 26 4.135 -14.020 -20.432 1.00 35.34 H new ATOM 374 N GLY A 27 2.807 -10.389 -16.373 1.00 4.22 N ATOM 375 CA GLY A 27 1.903 -9.356 -15.900 1.00 65.44 C ATOM 376 C GLY A 27 1.190 -9.751 -14.622 1.00 43.32 C ATOM 377 O GLY A 27 1.201 -9.007 -13.642 1.00 63.12 O ATOM 0 H GLY A 27 3.777 -10.276 -16.080 1.00 4.22 H new ATOM 0 HA2 GLY A 27 2.463 -8.437 -15.731 1.00 65.44 H new ATOM 0 HA3 GLY A 27 1.165 -9.141 -16.673 1.00 65.44 H new ATOM 381 N GLY A 28 0.566 -10.925 -14.632 1.00 43.23 N ATOM 382 CA GLY A 28 -0.148 -11.395 -13.460 1.00 73.20 C ATOM 383 C GLY A 28 -1.504 -11.980 -13.803 1.00 51.32 C ATOM 384 O GLY A 28 -2.510 -11.640 -13.180 1.00 4.51 O ATOM 0 H GLY A 28 0.542 -11.559 -15.431 1.00 43.23 H new ATOM 0 HA2 GLY A 28 0.452 -12.150 -12.951 1.00 73.20 H new ATOM 0 HA3 GLY A 28 -0.279 -10.568 -12.762 1.00 73.20 H new ATOM 388 N TRP A 29 -1.532 -12.860 -14.797 1.00 54.45 N ATOM 389 CA TRP A 29 -2.776 -13.491 -15.224 1.00 31.23 C ATOM 390 C TRP A 29 -2.958 -14.846 -14.549 1.00 24.24 C ATOM 391 O TRP A 29 -4.069 -15.373 -14.481 1.00 61.41 O ATOM 392 CB TRP A 29 -2.792 -13.659 -16.744 1.00 12.31 C ATOM 393 CG TRP A 29 -1.922 -14.779 -17.227 1.00 42.14 C ATOM 394 CD1 TRP A 29 -0.587 -14.716 -17.510 1.00 31.41 C ATOM 395 CD2 TRP A 29 -2.326 -16.128 -17.487 1.00 11.33 C ATOM 396 NE1 TRP A 29 -0.137 -15.945 -17.929 1.00 73.22 N ATOM 397 CE2 TRP A 29 -1.184 -16.828 -17.923 1.00 34.21 C ATOM 398 CE3 TRP A 29 -3.540 -16.812 -17.391 1.00 35.32 C ATOM 399 CZ2 TRP A 29 -1.224 -18.178 -18.263 1.00 14.21 C ATOM 400 CZ3 TRP A 29 -3.579 -18.152 -17.729 1.00 4.40 C ATOM 401 CH2 TRP A 29 -2.427 -18.823 -18.160 1.00 23.22 C ATOM 0 H TRP A 29 -0.708 -13.153 -15.322 1.00 54.45 H new ATOM 0 HA TRP A 29 -3.602 -12.844 -14.929 1.00 31.23 H new ATOM 0 HB2 TRP A 29 -3.816 -13.837 -17.072 1.00 12.31 H new ATOM 0 HB3 TRP A 29 -2.466 -12.729 -17.209 1.00 12.31 H new ATOM 0 HD1 TRP A 29 0.025 -13.831 -17.418 1.00 31.41 H new ATOM 0 HE1 TRP A 29 0.821 -16.164 -18.200 1.00 73.22 H new ATOM 0 HE3 TRP A 29 -4.433 -16.303 -17.059 1.00 35.32 H new ATOM 0 HZ2 TRP A 29 -0.338 -18.697 -18.596 1.00 14.21 H new ATOM 0 HZ3 TRP A 29 -4.513 -18.690 -17.660 1.00 4.40 H new ATOM 0 HH2 TRP A 29 -2.489 -19.870 -18.416 1.00 23.22 H new ATOM 412 N LEU A 30 -1.861 -15.406 -14.050 1.00 43.41 N ATOM 413 CA LEU A 30 -1.899 -16.700 -13.379 1.00 74.43 C ATOM 414 C LEU A 30 -1.804 -16.533 -11.866 1.00 43.12 C ATOM 415 O LEU A 30 -1.773 -17.514 -11.122 1.00 52.21 O ATOM 416 CB LEU A 30 -0.759 -17.590 -13.878 1.00 53.25 C ATOM 417 CG LEU A 30 -0.922 -19.090 -13.634 1.00 74.43 C ATOM 418 CD1 LEU A 30 -2.127 -19.627 -14.392 1.00 43.24 C ATOM 419 CD2 LEU A 30 0.340 -19.837 -14.039 1.00 5.14 C ATOM 0 H LEU A 30 -0.934 -14.983 -14.098 1.00 43.41 H new ATOM 0 HA LEU A 30 -2.852 -17.175 -13.614 1.00 74.43 H new ATOM 0 HB2 LEU A 30 -0.640 -17.427 -14.949 1.00 53.25 H new ATOM 0 HB3 LEU A 30 0.165 -17.263 -13.402 1.00 53.25 H new ATOM 0 HG LEU A 30 -1.088 -19.249 -12.568 1.00 74.43 H new ATOM 0 HD11 LEU A 30 -2.227 -20.696 -14.206 1.00 43.24 H new ATOM 0 HD12 LEU A 30 -3.028 -19.114 -14.054 1.00 43.24 H new ATOM 0 HD13 LEU A 30 -1.991 -19.456 -15.460 1.00 43.24 H new ATOM 0 HD21 LEU A 30 0.205 -20.903 -13.858 1.00 5.14 H new ATOM 0 HD22 LEU A 30 0.537 -19.671 -15.098 1.00 5.14 H new ATOM 0 HD23 LEU A 30 1.183 -19.473 -13.451 1.00 5.14 H new ATOM 431 N THR A 31 -1.759 -15.283 -11.416 1.00 3.21 N ATOM 432 CA THR A 31 -1.668 -14.986 -9.992 1.00 23.21 C ATOM 433 C THR A 31 -3.051 -14.800 -9.380 1.00 13.43 C ATOM 434 O THR A 31 -3.228 -14.937 -8.169 1.00 75.43 O ATOM 435 CB THR A 31 -0.830 -13.720 -9.734 1.00 42.43 C ATOM 436 OG1 THR A 31 -0.758 -13.457 -8.328 1.00 70.24 O ATOM 437 CG2 THR A 31 -1.430 -12.519 -10.449 1.00 53.34 C ATOM 0 H THR A 31 -1.784 -14.460 -12.018 1.00 3.21 H new ATOM 0 HA THR A 31 -1.178 -15.839 -9.522 1.00 23.21 H new ATOM 0 HB THR A 31 0.174 -13.891 -10.123 1.00 42.43 H new ATOM 0 HG1 THR A 31 -0.222 -12.651 -8.173 1.00 70.24 H new ATOM 0 HG21 THR A 31 -0.821 -11.637 -10.252 1.00 53.34 H new ATOM 0 HG22 THR A 31 -1.456 -12.710 -11.522 1.00 53.34 H new ATOM 0 HG23 THR A 31 -2.444 -12.349 -10.086 1.00 53.34 H new ATOM 445 N ARG A 32 -4.029 -14.486 -10.223 1.00 71.13 N ATOM 446 CA ARG A 32 -5.397 -14.280 -9.764 1.00 75.23 C ATOM 447 C ARG A 32 -6.343 -15.294 -10.401 1.00 70.42 C ATOM 448 O ARG A 32 -7.382 -15.633 -9.833 1.00 21.23 O ATOM 449 CB ARG A 32 -5.860 -12.859 -10.093 1.00 21.52 C ATOM 450 CG ARG A 32 -4.953 -11.778 -9.529 1.00 63.11 C ATOM 451 CD ARG A 32 -5.515 -11.194 -8.243 1.00 1.04 C ATOM 452 NE ARG A 32 -5.789 -9.765 -8.364 1.00 51.33 N ATOM 453 CZ ARG A 32 -4.840 -8.839 -8.452 1.00 72.34 C ATOM 454 NH1 ARG A 32 -3.562 -9.192 -8.433 1.00 11.42 N ATOM 455 NH2 ARG A 32 -5.169 -7.558 -8.561 1.00 20.31 N ATOM 0 H ARG A 32 -3.899 -14.369 -11.228 1.00 71.13 H new ATOM 0 HA ARG A 32 -5.415 -14.420 -8.683 1.00 75.23 H new ATOM 0 HB2 ARG A 32 -5.917 -12.746 -11.176 1.00 21.52 H new ATOM 0 HB3 ARG A 32 -6.868 -12.715 -9.704 1.00 21.52 H new ATOM 0 HG2 ARG A 32 -3.964 -12.194 -9.339 1.00 63.11 H new ATOM 0 HG3 ARG A 32 -4.829 -10.985 -10.266 1.00 63.11 H new ATOM 0 HD2 ARG A 32 -6.433 -11.718 -7.978 1.00 1.04 H new ATOM 0 HD3 ARG A 32 -4.808 -11.360 -7.430 1.00 1.04 H new ATOM 0 HE ARG A 32 -6.762 -9.461 -8.382 1.00 51.33 H new ATOM 0 HH11 ARG A 32 -3.306 -10.176 -8.351 1.00 11.42 H new ATOM 0 HH12 ARG A 32 -2.835 -8.480 -8.501 1.00 11.42 H new ATOM 0 HH21 ARG A 32 -6.151 -7.283 -8.577 1.00 20.31 H new ATOM 0 HH22 ARG A 32 -4.440 -6.848 -8.628 1.00 20.31 H new ATOM 469 N LEU A 33 -5.977 -15.775 -11.584 1.00 42.03 N ATOM 470 CA LEU A 33 -6.792 -16.750 -12.300 1.00 32.54 C ATOM 471 C LEU A 33 -7.139 -17.934 -11.402 1.00 1.45 C ATOM 472 O LEU A 33 -8.305 -18.307 -11.271 1.00 14.01 O ATOM 473 CB LEU A 33 -6.057 -17.241 -13.548 1.00 73.31 C ATOM 474 CG LEU A 33 -6.547 -18.564 -14.138 1.00 65.42 C ATOM 475 CD1 LEU A 33 -8.021 -18.475 -14.500 1.00 1.21 C ATOM 476 CD2 LEU A 33 -5.718 -18.943 -15.357 1.00 74.25 C ATOM 0 H LEU A 33 -5.121 -15.505 -12.068 1.00 42.03 H new ATOM 0 HA LEU A 33 -7.719 -16.261 -12.600 1.00 32.54 H new ATOM 0 HB2 LEU A 33 -6.135 -16.472 -14.317 1.00 73.31 H new ATOM 0 HB3 LEU A 33 -4.999 -17.344 -13.306 1.00 73.31 H new ATOM 0 HG LEU A 33 -6.427 -19.342 -13.385 1.00 65.42 H new ATOM 0 HD11 LEU A 33 -8.351 -19.426 -14.918 1.00 1.21 H new ATOM 0 HD12 LEU A 33 -8.602 -18.251 -13.606 1.00 1.21 H new ATOM 0 HD13 LEU A 33 -8.168 -17.685 -15.236 1.00 1.21 H new ATOM 0 HD21 LEU A 33 -6.080 -19.887 -15.764 1.00 74.25 H new ATOM 0 HD22 LEU A 33 -5.806 -18.164 -16.114 1.00 74.25 H new ATOM 0 HD23 LEU A 33 -4.673 -19.050 -15.067 1.00 74.25 H new ATOM 488 N LEU A 34 -6.119 -18.518 -10.783 1.00 32.53 N ATOM 489 CA LEU A 34 -6.316 -19.659 -9.894 1.00 43.40 C ATOM 490 C LEU A 34 -7.204 -19.281 -8.713 1.00 23.44 C ATOM 491 O LEU A 34 -8.131 -20.011 -8.364 1.00 73.21 O ATOM 492 CB LEU A 34 -4.967 -20.175 -9.389 1.00 13.12 C ATOM 493 CG LEU A 34 -4.127 -20.958 -10.399 1.00 12.43 C ATOM 494 CD1 LEU A 34 -4.948 -22.074 -11.025 1.00 15.11 C ATOM 495 CD2 LEU A 34 -3.581 -20.028 -11.472 1.00 51.15 C ATOM 0 H LEU A 34 -5.148 -18.221 -10.880 1.00 32.53 H new ATOM 0 HA LEU A 34 -6.811 -20.449 -10.459 1.00 43.40 H new ATOM 0 HB2 LEU A 34 -4.382 -19.323 -9.042 1.00 13.12 H new ATOM 0 HB3 LEU A 34 -5.146 -20.813 -8.523 1.00 13.12 H new ATOM 0 HG LEU A 34 -3.285 -21.407 -9.872 1.00 12.43 H new ATOM 0 HD11 LEU A 34 -4.334 -22.620 -11.741 1.00 15.11 H new ATOM 0 HD12 LEU A 34 -5.290 -22.755 -10.246 1.00 15.11 H new ATOM 0 HD13 LEU A 34 -5.810 -21.648 -11.538 1.00 15.11 H new ATOM 0 HD21 LEU A 34 -2.986 -20.602 -12.182 1.00 51.15 H new ATOM 0 HD22 LEU A 34 -4.409 -19.550 -11.995 1.00 51.15 H new ATOM 0 HD23 LEU A 34 -2.956 -19.265 -11.008 1.00 51.15 H new ATOM 507 N GLN A 35 -6.914 -18.137 -8.103 1.00 3.33 N ATOM 508 CA GLN A 35 -7.687 -17.662 -6.961 1.00 74.44 C ATOM 509 C GLN A 35 -9.175 -17.616 -7.294 1.00 32.33 C ATOM 510 O GLN A 35 -10.023 -17.849 -6.431 1.00 41.51 O ATOM 511 CB GLN A 35 -7.205 -16.275 -6.533 1.00 33.55 C ATOM 512 CG GLN A 35 -5.779 -16.263 -6.006 1.00 34.13 C ATOM 513 CD GLN A 35 -5.345 -14.891 -5.529 1.00 52.13 C ATOM 514 OE1 GLN A 35 -5.388 -13.918 -6.282 1.00 43.52 O ATOM 515 NE2 GLN A 35 -4.924 -14.806 -4.273 1.00 32.02 N ATOM 0 H GLN A 35 -6.149 -17.521 -8.380 1.00 3.33 H new ATOM 0 HA GLN A 35 -7.538 -18.360 -6.137 1.00 74.44 H new ATOM 0 HB2 GLN A 35 -7.275 -15.597 -7.383 1.00 33.55 H new ATOM 0 HB3 GLN A 35 -7.872 -15.890 -5.762 1.00 33.55 H new ATOM 0 HG2 GLN A 35 -5.694 -16.973 -5.184 1.00 34.13 H new ATOM 0 HG3 GLN A 35 -5.103 -16.601 -6.791 1.00 34.13 H new ATOM 0 HE21 GLN A 35 -4.905 -15.639 -3.684 1.00 32.02 H new ATOM 0 HE22 GLN A 35 -4.620 -13.908 -3.897 1.00 32.02 H new ATOM 524 N THR A 36 -9.487 -17.314 -8.550 1.00 61.44 N ATOM 525 CA THR A 36 -10.872 -17.236 -8.997 1.00 31.24 C ATOM 526 C THR A 36 -11.446 -18.625 -9.253 1.00 54.31 C ATOM 527 O THR A 36 -12.661 -18.822 -9.216 1.00 31.53 O ATOM 528 CB THR A 36 -11.002 -16.394 -10.280 1.00 33.12 C ATOM 529 OG1 THR A 36 -9.709 -16.169 -10.851 1.00 42.32 O ATOM 530 CG2 THR A 36 -11.672 -15.060 -9.986 1.00 60.21 C ATOM 0 H THR A 36 -8.798 -17.119 -9.277 1.00 61.44 H new ATOM 0 HA THR A 36 -11.436 -16.755 -8.198 1.00 31.24 H new ATOM 0 HB THR A 36 -11.621 -16.945 -10.989 1.00 33.12 H new ATOM 0 HG1 THR A 36 -9.406 -16.983 -11.305 1.00 42.32 H new ATOM 0 HG21 THR A 36 -11.753 -14.483 -10.907 1.00 60.21 H new ATOM 0 HG22 THR A 36 -12.668 -15.235 -9.579 1.00 60.21 H new ATOM 0 HG23 THR A 36 -11.076 -14.505 -9.261 1.00 60.21 H new ATOM 538 N LYS A 37 -10.566 -19.585 -9.513 1.00 61.21 N ATOM 539 CA LYS A 37 -10.984 -20.957 -9.774 1.00 75.31 C ATOM 540 C LYS A 37 -10.763 -21.836 -8.547 1.00 61.44 C ATOM 541 O LYS A 37 -10.801 -23.063 -8.636 1.00 43.23 O ATOM 542 CB LYS A 37 -10.217 -21.528 -10.969 1.00 10.11 C ATOM 543 CG LYS A 37 -10.366 -20.705 -12.237 1.00 4.54 C ATOM 544 CD LYS A 37 -11.826 -20.504 -12.603 1.00 54.31 C ATOM 545 CE LYS A 37 -11.997 -20.244 -14.092 1.00 61.11 C ATOM 546 NZ LYS A 37 -13.370 -20.579 -14.560 1.00 14.12 N ATOM 0 H LYS A 37 -9.557 -19.438 -9.549 1.00 61.21 H new ATOM 0 HA LYS A 37 -12.049 -20.948 -10.005 1.00 75.31 H new ATOM 0 HB2 LYS A 37 -9.160 -21.596 -10.712 1.00 10.11 H new ATOM 0 HB3 LYS A 37 -10.565 -22.543 -11.162 1.00 10.11 H new ATOM 0 HG2 LYS A 37 -9.887 -19.735 -12.101 1.00 4.54 H new ATOM 0 HG3 LYS A 37 -9.849 -21.203 -13.058 1.00 4.54 H new ATOM 0 HD2 LYS A 37 -12.398 -21.387 -12.319 1.00 54.31 H new ATOM 0 HD3 LYS A 37 -12.232 -19.665 -12.037 1.00 54.31 H new ATOM 0 HE2 LYS A 37 -11.787 -19.196 -14.304 1.00 61.11 H new ATOM 0 HE3 LYS A 37 -11.269 -20.834 -14.649 1.00 61.11 H new ATOM 0 HZ1 LYS A 37 -13.446 -20.388 -15.579 1.00 14.12 H new ATOM 0 HZ2 LYS A 37 -13.562 -21.585 -14.381 1.00 14.12 H new ATOM 0 HZ3 LYS A 37 -14.063 -19.998 -14.047 1.00 14.12 H new ATOM 560 N ASN A 38 -10.533 -21.201 -7.403 1.00 53.41 N ATOM 561 CA ASN A 38 -10.307 -21.926 -6.158 1.00 42.41 C ATOM 562 C ASN A 38 -9.077 -22.822 -6.267 1.00 31.14 C ATOM 563 O ASN A 38 -9.084 -23.962 -5.802 1.00 72.30 O ATOM 564 CB ASN A 38 -11.535 -22.766 -5.802 1.00 62.25 C ATOM 565 CG ASN A 38 -11.763 -22.852 -4.306 1.00 13.43 C ATOM 566 OD1 ASN A 38 -11.840 -23.942 -3.740 1.00 34.15 O ATOM 567 ND2 ASN A 38 -11.873 -21.698 -3.657 1.00 50.14 N ATOM 0 H ASN A 38 -10.498 -20.186 -7.312 1.00 53.41 H new ATOM 0 HA ASN A 38 -10.134 -21.196 -5.367 1.00 42.41 H new ATOM 0 HB2 ASN A 38 -12.416 -22.335 -6.277 1.00 62.25 H new ATOM 0 HB3 ASN A 38 -11.414 -23.771 -6.207 1.00 62.25 H new ATOM 0 HD21 ASN A 38 -12.028 -21.693 -2.649 1.00 50.14 H new ATOM 0 HD22 ASN A 38 -11.803 -20.817 -4.167 1.00 50.14 H new ATOM 574 N TYR A 39 -8.023 -22.299 -6.882 1.00 42.42 N ATOM 575 CA TYR A 39 -6.786 -23.052 -7.054 1.00 10.45 C ATOM 576 C TYR A 39 -7.042 -24.356 -7.802 1.00 44.04 C ATOM 577 O TYR A 39 -6.738 -25.440 -7.305 1.00 33.34 O ATOM 578 CB TYR A 39 -6.152 -23.347 -5.693 1.00 63.24 C ATOM 579 CG TYR A 39 -6.196 -22.177 -4.737 1.00 42.45 C ATOM 580 CD1 TYR A 39 -5.650 -20.948 -5.088 1.00 10.42 C ATOM 581 CD2 TYR A 39 -6.782 -22.299 -3.484 1.00 20.41 C ATOM 582 CE1 TYR A 39 -5.687 -19.875 -4.217 1.00 73.45 C ATOM 583 CE2 TYR A 39 -6.825 -21.232 -2.608 1.00 31.32 C ATOM 584 CZ TYR A 39 -6.276 -20.023 -2.979 1.00 13.50 C ATOM 585 OH TYR A 39 -6.316 -18.957 -2.109 1.00 21.55 O ATOM 0 H TYR A 39 -8.000 -21.356 -7.270 1.00 42.42 H new ATOM 0 HA TYR A 39 -6.099 -22.445 -7.644 1.00 10.45 H new ATOM 0 HB2 TYR A 39 -6.665 -24.195 -5.239 1.00 63.24 H new ATOM 0 HB3 TYR A 39 -5.114 -23.644 -5.842 1.00 63.24 H new ATOM 0 HD1 TYR A 39 -5.189 -20.829 -6.057 1.00 10.42 H new ATOM 0 HD2 TYR A 39 -7.212 -23.245 -3.189 1.00 20.41 H new ATOM 0 HE1 TYR A 39 -5.257 -18.927 -4.504 1.00 73.45 H new ATOM 0 HE2 TYR A 39 -7.286 -21.344 -1.638 1.00 31.32 H new ATOM 0 HH TYR A 39 -6.766 -19.227 -1.281 1.00 21.55 H new ATOM 595 N ASP A 40 -7.601 -24.242 -9.002 1.00 1.21 N ATOM 596 CA ASP A 40 -7.897 -25.411 -9.822 1.00 44.20 C ATOM 597 C ASP A 40 -6.968 -25.475 -11.031 1.00 34.31 C ATOM 598 O ASP A 40 -6.516 -24.446 -11.533 1.00 65.34 O ATOM 599 CB ASP A 40 -9.354 -25.381 -10.284 1.00 14.02 C ATOM 600 CG ASP A 40 -10.240 -26.298 -9.464 1.00 32.31 C ATOM 601 OD1 ASP A 40 -10.309 -26.111 -8.231 1.00 21.21 O ATOM 602 OD2 ASP A 40 -10.866 -27.203 -10.055 1.00 45.24 O ATOM 0 H ASP A 40 -7.858 -23.352 -9.428 1.00 1.21 H new ATOM 0 HA ASP A 40 -7.736 -26.301 -9.214 1.00 44.20 H new ATOM 0 HB2 ASP A 40 -9.732 -24.361 -10.218 1.00 14.02 H new ATOM 0 HB3 ASP A 40 -9.406 -25.673 -11.333 1.00 14.02 H new ATOM 607 N ILE A 41 -6.689 -26.690 -11.492 1.00 3.24 N ATOM 608 CA ILE A 41 -5.815 -26.888 -12.641 1.00 44.32 C ATOM 609 C ILE A 41 -6.622 -27.175 -13.903 1.00 1.14 C ATOM 610 O ILE A 41 -6.209 -26.830 -15.009 1.00 4.23 O ATOM 611 CB ILE A 41 -4.825 -28.044 -12.404 1.00 35.02 C ATOM 612 CG1 ILE A 41 -4.341 -28.040 -10.952 1.00 52.04 C ATOM 613 CG2 ILE A 41 -3.648 -27.939 -13.361 1.00 42.51 C ATOM 614 CD1 ILE A 41 -3.695 -26.738 -10.535 1.00 11.44 C ATOM 0 H ILE A 41 -7.056 -27.551 -11.087 1.00 3.24 H new ATOM 0 HA ILE A 41 -5.255 -25.963 -12.774 1.00 44.32 H new ATOM 0 HB ILE A 41 -5.338 -28.987 -12.594 1.00 35.02 H new ATOM 0 HG12 ILE A 41 -5.187 -28.244 -10.295 1.00 52.04 H new ATOM 0 HG13 ILE A 41 -3.627 -28.852 -10.813 1.00 52.04 H new ATOM 0 HG21 ILE A 41 -2.958 -28.763 -13.181 1.00 42.51 H new ATOM 0 HG22 ILE A 41 -4.009 -27.986 -14.388 1.00 42.51 H new ATOM 0 HG23 ILE A 41 -3.132 -26.992 -13.201 1.00 42.51 H new ATOM 0 HD11 ILE A 41 -3.376 -26.807 -9.495 1.00 11.44 H new ATOM 0 HD12 ILE A 41 -2.829 -26.542 -11.168 1.00 11.44 H new ATOM 0 HD13 ILE A 41 -4.413 -25.925 -10.641 1.00 11.44 H new ATOM 626 N GLY A 42 -7.778 -27.808 -13.728 1.00 21.34 N ATOM 627 CA GLY A 42 -8.626 -28.130 -14.860 1.00 53.12 C ATOM 628 C GLY A 42 -9.502 -26.965 -15.278 1.00 33.44 C ATOM 629 O GLY A 42 -10.031 -26.945 -16.388 1.00 54.04 O ATOM 0 H GLY A 42 -8.142 -28.103 -12.822 1.00 21.34 H new ATOM 0 HA2 GLY A 42 -8.003 -28.433 -15.702 1.00 53.12 H new ATOM 0 HA3 GLY A 42 -9.257 -28.982 -14.607 1.00 53.12 H new ATOM 633 N ALA A 43 -9.657 -25.994 -14.384 1.00 53.43 N ATOM 634 CA ALA A 43 -10.475 -24.820 -14.666 1.00 60.30 C ATOM 635 C ALA A 43 -9.635 -23.695 -15.260 1.00 65.34 C ATOM 636 O ALA A 43 -10.106 -22.936 -16.106 1.00 60.14 O ATOM 637 CB ALA A 43 -11.174 -24.347 -13.400 1.00 25.53 C ATOM 0 H ALA A 43 -9.227 -25.997 -13.459 1.00 53.43 H new ATOM 0 HA ALA A 43 -11.229 -25.102 -15.401 1.00 60.30 H new ATOM 0 HB1 ALA A 43 -11.781 -23.470 -13.625 1.00 25.53 H new ATOM 0 HB2 ALA A 43 -11.814 -25.143 -13.019 1.00 25.53 H new ATOM 0 HB3 ALA A 43 -10.429 -24.089 -12.648 1.00 25.53 H new ATOM 643 N ALA A 44 -8.388 -23.594 -14.812 1.00 2.35 N ATOM 644 CA ALA A 44 -7.482 -22.562 -15.300 1.00 44.03 C ATOM 645 C ALA A 44 -6.898 -22.942 -16.657 1.00 52.41 C ATOM 646 O ALA A 44 -6.371 -22.093 -17.377 1.00 52.44 O ATOM 647 CB ALA A 44 -6.367 -22.319 -14.294 1.00 2.32 C ATOM 0 H ALA A 44 -7.982 -24.215 -14.112 1.00 2.35 H new ATOM 0 HA ALA A 44 -8.052 -21.641 -15.423 1.00 44.03 H new ATOM 0 HB1 ALA A 44 -5.698 -21.546 -14.672 1.00 2.32 H new ATOM 0 HB2 ALA A 44 -6.797 -21.996 -13.346 1.00 2.32 H new ATOM 0 HB3 ALA A 44 -5.806 -23.241 -14.142 1.00 2.32 H new ATOM 653 N LEU A 45 -6.995 -24.221 -17.000 1.00 61.32 N ATOM 654 CA LEU A 45 -6.476 -24.714 -18.271 1.00 42.25 C ATOM 655 C LEU A 45 -7.356 -24.260 -19.432 1.00 33.35 C ATOM 656 O LEU A 45 -6.917 -24.226 -20.581 1.00 4.30 O ATOM 657 CB LEU A 45 -6.386 -26.241 -18.251 1.00 11.20 C ATOM 658 CG LEU A 45 -5.084 -26.829 -17.706 1.00 35.43 C ATOM 659 CD1 LEU A 45 -5.271 -28.295 -17.344 1.00 54.34 C ATOM 660 CD2 LEU A 45 -3.960 -26.667 -18.718 1.00 73.14 C ATOM 0 H LEU A 45 -7.428 -24.936 -16.416 1.00 61.32 H new ATOM 0 HA LEU A 45 -5.478 -24.300 -18.412 1.00 42.25 H new ATOM 0 HB2 LEU A 45 -7.213 -26.626 -17.654 1.00 11.20 H new ATOM 0 HB3 LEU A 45 -6.529 -26.607 -19.268 1.00 11.20 H new ATOM 0 HG LEU A 45 -4.812 -26.284 -16.802 1.00 35.43 H new ATOM 0 HD11 LEU A 45 -4.334 -28.697 -16.958 1.00 54.34 H new ATOM 0 HD12 LEU A 45 -6.046 -28.386 -16.583 1.00 54.34 H new ATOM 0 HD13 LEU A 45 -5.567 -28.854 -18.232 1.00 54.34 H new ATOM 0 HD21 LEU A 45 -3.041 -27.091 -18.313 1.00 73.14 H new ATOM 0 HD22 LEU A 45 -4.223 -27.185 -19.640 1.00 73.14 H new ATOM 0 HD23 LEU A 45 -3.809 -25.608 -18.928 1.00 73.14 H new ATOM 672 N ASP A 46 -8.600 -23.912 -19.122 1.00 52.31 N ATOM 673 CA ASP A 46 -9.542 -23.457 -20.138 1.00 50.32 C ATOM 674 C ASP A 46 -9.843 -21.970 -19.973 1.00 72.34 C ATOM 675 O ASP A 46 -10.882 -21.482 -20.421 1.00 24.32 O ATOM 676 CB ASP A 46 -10.839 -24.264 -20.060 1.00 64.25 C ATOM 677 CG ASP A 46 -11.239 -24.848 -21.401 1.00 44.23 C ATOM 678 OD1 ASP A 46 -11.928 -24.147 -22.171 1.00 45.33 O ATOM 679 OD2 ASP A 46 -10.863 -26.006 -21.680 1.00 53.05 O ATOM 0 H ASP A 46 -8.980 -23.936 -18.176 1.00 52.31 H new ATOM 0 HA ASP A 46 -9.086 -23.611 -21.116 1.00 50.32 H new ATOM 0 HB2 ASP A 46 -10.719 -25.071 -19.337 1.00 64.25 H new ATOM 0 HB3 ASP A 46 -11.641 -23.623 -19.692 1.00 64.25 H new ATOM 684 N THR A 47 -8.928 -21.254 -19.327 1.00 34.31 N ATOM 685 CA THR A 47 -9.097 -19.824 -19.101 1.00 24.54 C ATOM 686 C THR A 47 -8.115 -19.016 -19.941 1.00 2.45 C ATOM 687 O THR A 47 -7.899 -17.829 -19.690 1.00 34.54 O ATOM 688 CB THR A 47 -8.903 -19.464 -17.616 1.00 23.04 C ATOM 689 OG1 THR A 47 -9.510 -20.461 -16.786 1.00 52.32 O ATOM 690 CG2 THR A 47 -9.506 -18.102 -17.306 1.00 33.50 C ATOM 0 H THR A 47 -8.062 -21.641 -18.951 1.00 34.31 H new ATOM 0 HA THR A 47 -10.116 -19.574 -19.397 1.00 24.54 H new ATOM 0 HB THR A 47 -7.833 -19.425 -17.411 1.00 23.04 H new ATOM 0 HG1 THR A 47 -10.441 -20.214 -16.606 1.00 52.32 H new ATOM 0 HG21 THR A 47 -9.357 -17.869 -16.252 1.00 33.50 H new ATOM 0 HG22 THR A 47 -9.021 -17.341 -17.918 1.00 33.50 H new ATOM 0 HG23 THR A 47 -10.573 -18.118 -17.526 1.00 33.50 H new ATOM 698 N ILE A 48 -7.523 -19.664 -20.938 1.00 42.20 N ATOM 699 CA ILE A 48 -6.565 -19.003 -21.816 1.00 11.01 C ATOM 700 C ILE A 48 -7.039 -19.029 -23.265 1.00 41.21 C ATOM 701 O ILE A 48 -6.746 -18.118 -24.040 1.00 32.43 O ATOM 702 CB ILE A 48 -5.175 -19.661 -21.730 1.00 74.42 C ATOM 703 CG1 ILE A 48 -4.978 -20.311 -20.359 1.00 14.32 C ATOM 704 CG2 ILE A 48 -4.085 -18.634 -21.998 1.00 33.53 C ATOM 705 CD1 ILE A 48 -5.444 -21.749 -20.299 1.00 4.24 C ATOM 0 H ILE A 48 -7.690 -20.646 -21.158 1.00 42.20 H new ATOM 0 HA ILE A 48 -6.490 -17.969 -21.479 1.00 11.01 H new ATOM 0 HB ILE A 48 -5.109 -20.438 -22.492 1.00 74.42 H new ATOM 0 HG12 ILE A 48 -3.921 -20.269 -20.094 1.00 14.32 H new ATOM 0 HG13 ILE A 48 -5.518 -19.731 -19.610 1.00 14.32 H new ATOM 0 HG21 ILE A 48 -3.109 -19.114 -21.934 1.00 33.53 H new ATOM 0 HG22 ILE A 48 -4.218 -18.214 -22.995 1.00 33.53 H new ATOM 0 HG23 ILE A 48 -4.146 -17.837 -21.258 1.00 33.53 H new ATOM 0 HD11 ILE A 48 -5.274 -22.145 -19.298 1.00 4.24 H new ATOM 0 HD12 ILE A 48 -6.508 -21.797 -20.532 1.00 4.24 H new ATOM 0 HD13 ILE A 48 -4.887 -22.343 -21.024 1.00 4.24 H new ATOM 717 N GLN A 49 -7.774 -20.077 -23.623 1.00 43.21 N ATOM 718 CA GLN A 49 -8.289 -20.220 -24.979 1.00 73.14 C ATOM 719 C GLN A 49 -9.013 -18.953 -25.423 1.00 70.24 C ATOM 720 O GLN A 49 -8.850 -18.498 -26.556 1.00 14.13 O ATOM 721 CB GLN A 49 -9.236 -21.419 -25.064 1.00 0.32 C ATOM 722 CG GLN A 49 -8.602 -22.727 -24.619 1.00 53.02 C ATOM 723 CD GLN A 49 -7.424 -23.128 -25.484 1.00 63.11 C ATOM 724 OE1 GLN A 49 -7.334 -22.741 -26.650 1.00 21.04 O ATOM 725 NE2 GLN A 49 -6.511 -23.908 -24.917 1.00 31.32 N ATOM 0 H GLN A 49 -8.026 -20.839 -22.993 1.00 43.21 H new ATOM 0 HA GLN A 49 -7.443 -20.386 -25.646 1.00 73.14 H new ATOM 0 HB2 GLN A 49 -10.114 -21.222 -24.449 1.00 0.32 H new ATOM 0 HB3 GLN A 49 -9.584 -21.525 -26.092 1.00 0.32 H new ATOM 0 HG2 GLN A 49 -8.273 -22.633 -23.584 1.00 53.02 H new ATOM 0 HG3 GLN A 49 -9.352 -23.517 -24.644 1.00 53.02 H new ATOM 0 HE21 GLN A 49 -6.625 -24.205 -23.948 1.00 31.32 H new ATOM 0 HE22 GLN A 49 -5.696 -24.210 -25.450 1.00 31.32 H new ATOM 734 N TYR A 50 -9.812 -18.389 -24.525 1.00 12.11 N ATOM 735 CA TYR A 50 -10.563 -17.176 -24.825 1.00 53.20 C ATOM 736 C TYR A 50 -11.200 -16.603 -23.563 1.00 11.15 C ATOM 737 O TYR A 50 -11.783 -17.333 -22.761 1.00 72.35 O ATOM 738 CB TYR A 50 -11.644 -17.465 -25.868 1.00 42.25 C ATOM 739 CG TYR A 50 -12.787 -18.301 -25.340 1.00 73.33 C ATOM 740 CD1 TYR A 50 -13.885 -17.706 -24.731 1.00 73.30 C ATOM 741 CD2 TYR A 50 -12.770 -19.686 -25.450 1.00 24.24 C ATOM 742 CE1 TYR A 50 -14.932 -18.466 -24.246 1.00 72.33 C ATOM 743 CE2 TYR A 50 -13.813 -20.454 -24.969 1.00 64.01 C ATOM 744 CZ TYR A 50 -14.891 -19.840 -24.368 1.00 54.42 C ATOM 745 OH TYR A 50 -15.932 -20.601 -23.887 1.00 23.10 O ATOM 0 H TYR A 50 -9.957 -18.752 -23.583 1.00 12.11 H new ATOM 0 HA TYR A 50 -9.867 -16.439 -25.226 1.00 53.20 H new ATOM 0 HB2 TYR A 50 -12.038 -16.520 -26.241 1.00 42.25 H new ATOM 0 HB3 TYR A 50 -11.191 -17.979 -26.716 1.00 42.25 H new ATOM 0 HD1 TYR A 50 -13.921 -16.631 -24.635 1.00 73.30 H new ATOM 0 HD2 TYR A 50 -11.927 -20.171 -25.920 1.00 24.24 H new ATOM 0 HE1 TYR A 50 -15.778 -17.988 -23.774 1.00 72.33 H new ATOM 0 HE2 TYR A 50 -13.784 -21.529 -25.063 1.00 64.01 H new ATOM 0 HH TYR A 50 -15.748 -21.549 -24.053 1.00 23.10 H new