USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 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 -126:sc= -3.44! (180deg=-3.27!) USER MOD Set 1.2: A 21 MET CE :methyl 177:sc= -4.64! (180deg=-4.57!) USER MOD Single : A 14 SER OG : rot 120:sc= -0.559 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.193 F(o=-3.8!,f=-0.19) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.125 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.0012) USER MOD Single : A 36 THR OG1 : rot 68:sc= 1.32 USER MOD Single : A 37 LYS NZ :NH3+ 175:sc= -0.0256 (180deg=-0.0548) USER MOD Single : A 38 ASN : amide:sc= -0.0811 K(o=-0.081,f=-1.6!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -80:sc= -1.06 USER MOD Single : A 49 GLN : amide:sc= -0.0519 X(o=-0.052,f=-0.07) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ALA A 7 2.112 -14.338 -2.903 1.00 63.32 N ATOM 75 CA ALA A 7 1.228 -15.438 -3.267 1.00 34.35 C ATOM 76 C ALA A 7 0.718 -16.165 -2.027 1.00 32.13 C ATOM 77 O ALA A 7 0.998 -15.759 -0.899 1.00 33.44 O ATOM 78 CB ALA A 7 1.945 -16.409 -4.192 1.00 65.31 C ATOM 0 HA ALA A 7 0.369 -15.021 -3.792 1.00 34.35 H new ATOM 0 HB1 ALA A 7 1.272 -17.225 -4.455 1.00 65.31 H new ATOM 0 HB2 ALA A 7 2.254 -15.887 -5.098 1.00 65.31 H new ATOM 0 HB3 ALA A 7 2.823 -16.811 -3.687 1.00 65.31 H new ATOM 84 N ASP A 8 -0.032 -17.240 -2.243 1.00 61.15 N ATOM 85 CA ASP A 8 -0.581 -18.024 -1.143 1.00 62.01 C ATOM 86 C ASP A 8 -0.172 -19.489 -1.263 1.00 12.14 C ATOM 87 O ASP A 8 0.205 -19.968 -2.332 1.00 64.20 O ATOM 88 CB ASP A 8 -2.106 -17.908 -1.117 1.00 4.43 C ATOM 89 CG ASP A 8 -2.607 -17.140 0.091 1.00 42.23 C ATOM 90 OD1 ASP A 8 -1.979 -16.121 0.449 1.00 53.12 O ATOM 91 OD2 ASP A 8 -3.627 -17.557 0.677 1.00 30.31 O ATOM 0 H ASP A 8 -0.274 -17.589 -3.171 1.00 61.15 H new ATOM 0 HA ASP A 8 -0.178 -17.628 -0.211 1.00 62.01 H new ATOM 0 HB2 ASP A 8 -2.445 -17.412 -2.026 1.00 4.43 H new ATOM 0 HB3 ASP A 8 -2.544 -18.906 -1.117 1.00 4.43 H new ATOM 96 N PRO A 9 -0.248 -20.218 -0.139 1.00 64.24 N ATOM 97 CA PRO A 9 0.111 -21.639 -0.092 1.00 51.25 C ATOM 98 C PRO A 9 -0.887 -22.514 -0.844 1.00 3.41 C ATOM 99 O PRO A 9 -0.510 -23.508 -1.465 1.00 12.30 O ATOM 100 CB PRO A 9 0.085 -21.962 1.404 1.00 52.15 C ATOM 101 CG PRO A 9 -0.851 -20.962 1.991 1.00 60.53 C ATOM 102 CD PRO A 9 -0.689 -19.712 1.171 1.00 31.21 C ATOM 0 HA PRO A 9 1.073 -21.833 -0.567 1.00 51.25 H new ATOM 0 HB2 PRO A 9 -0.260 -22.980 1.583 1.00 52.15 H new ATOM 0 HB3 PRO A 9 1.079 -21.880 1.844 1.00 52.15 H new ATOM 0 HG2 PRO A 9 -1.879 -21.322 1.955 1.00 60.53 H new ATOM 0 HG3 PRO A 9 -0.615 -20.775 3.039 1.00 60.53 H new ATOM 0 HD2 PRO A 9 -1.625 -19.158 1.094 1.00 31.21 H new ATOM 0 HD3 PRO A 9 0.046 -19.037 1.609 1.00 31.21 H new ATOM 110 N ARG A 10 -2.160 -22.137 -0.784 1.00 22.04 N ATOM 111 CA ARG A 10 -3.212 -22.888 -1.458 1.00 65.21 C ATOM 112 C ARG A 10 -3.396 -22.399 -2.892 1.00 4.55 C ATOM 113 O ARG A 10 -4.332 -22.803 -3.582 1.00 12.02 O ATOM 114 CB ARG A 10 -4.529 -22.762 -0.692 1.00 34.33 C ATOM 115 CG ARG A 10 -4.386 -22.978 0.806 1.00 30.20 C ATOM 116 CD ARG A 10 -3.947 -24.399 1.124 1.00 1.15 C ATOM 117 NE ARG A 10 -4.434 -24.843 2.428 1.00 64.01 N ATOM 118 CZ ARG A 10 -4.062 -25.982 3.002 1.00 3.42 C ATOM 119 NH1 ARG A 10 -3.203 -26.786 2.392 1.00 72.54 N ATOM 120 NH2 ARG A 10 -4.549 -26.317 4.190 1.00 4.32 N ATOM 0 H ARG A 10 -2.488 -21.316 -0.275 1.00 22.04 H new ATOM 0 HA ARG A 10 -2.915 -23.936 -1.485 1.00 65.21 H new ATOM 0 HB2 ARG A 10 -4.949 -21.772 -0.869 1.00 34.33 H new ATOM 0 HB3 ARG A 10 -5.241 -23.486 -1.089 1.00 34.33 H new ATOM 0 HG2 ARG A 10 -3.659 -22.273 1.209 1.00 30.20 H new ATOM 0 HG3 ARG A 10 -5.337 -22.771 1.297 1.00 30.20 H new ATOM 0 HD2 ARG A 10 -4.314 -25.074 0.351 1.00 1.15 H new ATOM 0 HD3 ARG A 10 -2.859 -24.455 1.105 1.00 1.15 H new ATOM 0 HE ARG A 10 -5.095 -24.246 2.925 1.00 64.01 H new ATOM 0 HH11 ARG A 10 -2.826 -26.531 1.479 1.00 72.54 H new ATOM 0 HH12 ARG A 10 -2.919 -27.660 2.835 1.00 72.54 H new ATOM 0 HH21 ARG A 10 -5.209 -25.700 4.663 1.00 4.32 H new ATOM 0 HH22 ARG A 10 -4.263 -27.192 4.630 1.00 4.32 H new ATOM 134 N LEU A 11 -2.497 -21.526 -3.333 1.00 3.41 N ATOM 135 CA LEU A 11 -2.560 -20.980 -4.684 1.00 43.33 C ATOM 136 C LEU A 11 -1.343 -21.404 -5.500 1.00 61.42 C ATOM 137 O LEU A 11 -1.470 -21.812 -6.655 1.00 44.03 O ATOM 138 CB LEU A 11 -2.648 -19.453 -4.635 1.00 62.43 C ATOM 139 CG LEU A 11 -2.489 -18.729 -5.972 1.00 51.34 C ATOM 140 CD1 LEU A 11 -3.714 -18.948 -6.847 1.00 64.32 C ATOM 141 CD2 LEU A 11 -2.251 -17.242 -5.749 1.00 21.54 C ATOM 0 H LEU A 11 -1.716 -21.181 -2.775 1.00 3.41 H new ATOM 0 HA LEU A 11 -3.454 -21.374 -5.167 1.00 43.33 H new ATOM 0 HB2 LEU A 11 -3.612 -19.178 -4.208 1.00 62.43 H new ATOM 0 HB3 LEU A 11 -1.881 -19.086 -3.953 1.00 62.43 H new ATOM 0 HG LEU A 11 -1.621 -19.143 -6.486 1.00 51.34 H new ATOM 0 HD11 LEU A 11 -3.583 -18.425 -7.794 1.00 64.32 H new ATOM 0 HD12 LEU A 11 -3.841 -20.014 -7.035 1.00 64.32 H new ATOM 0 HD13 LEU A 11 -4.598 -18.562 -6.339 1.00 64.32 H new ATOM 0 HD21 LEU A 11 -2.140 -16.743 -6.712 1.00 21.54 H new ATOM 0 HD22 LEU A 11 -3.099 -16.814 -5.214 1.00 21.54 H new ATOM 0 HD23 LEU A 11 -1.343 -17.103 -5.162 1.00 21.54 H new ATOM 153 N ILE A 12 -0.166 -21.308 -4.891 1.00 42.15 N ATOM 154 CA ILE A 12 1.073 -21.685 -5.561 1.00 31.34 C ATOM 155 C ILE A 12 1.015 -23.127 -6.053 1.00 75.30 C ATOM 156 O ILE A 12 1.650 -23.480 -7.046 1.00 74.11 O ATOM 157 CB ILE A 12 2.288 -21.522 -4.629 1.00 44.52 C ATOM 158 CG1 ILE A 12 2.119 -22.384 -3.377 1.00 33.11 C ATOM 159 CG2 ILE A 12 2.473 -20.059 -4.251 1.00 33.51 C ATOM 160 CD1 ILE A 12 2.973 -23.632 -3.383 1.00 31.43 C ATOM 0 H ILE A 12 -0.044 -20.973 -3.935 1.00 42.15 H new ATOM 0 HA ILE A 12 1.187 -21.016 -6.414 1.00 31.34 H new ATOM 0 HB ILE A 12 3.180 -21.856 -5.158 1.00 44.52 H new ATOM 0 HG12 ILE A 12 2.367 -21.788 -2.499 1.00 33.11 H new ATOM 0 HG13 ILE A 12 1.072 -22.671 -3.282 1.00 33.11 H new ATOM 0 HG21 ILE A 12 3.336 -19.960 -3.592 1.00 33.51 H new ATOM 0 HG22 ILE A 12 2.635 -19.468 -5.152 1.00 33.51 H new ATOM 0 HG23 ILE A 12 1.581 -19.700 -3.738 1.00 33.51 H new ATOM 0 HD11 ILE A 12 2.802 -24.194 -2.465 1.00 31.43 H new ATOM 0 HD12 ILE A 12 2.709 -24.249 -4.242 1.00 31.43 H new ATOM 0 HD13 ILE A 12 4.025 -23.353 -3.447 1.00 31.43 H new ATOM 172 N GLU A 13 0.247 -23.956 -5.352 1.00 14.30 N ATOM 173 CA GLU A 13 0.105 -25.360 -5.719 1.00 53.32 C ATOM 174 C GLU A 13 -0.358 -25.499 -7.167 1.00 34.45 C ATOM 175 O GLU A 13 0.058 -26.414 -7.877 1.00 61.12 O ATOM 176 CB GLU A 13 -0.887 -26.056 -4.785 1.00 71.43 C ATOM 177 CG GLU A 13 -2.167 -25.269 -4.560 1.00 71.12 C ATOM 178 CD GLU A 13 -3.327 -26.150 -4.139 1.00 54.03 C ATOM 179 OE1 GLU A 13 -3.078 -27.298 -3.716 1.00 75.01 O ATOM 180 OE2 GLU A 13 -4.485 -25.690 -4.233 1.00 61.32 O ATOM 0 H GLU A 13 -0.286 -23.679 -4.527 1.00 14.30 H new ATOM 0 HA GLU A 13 1.081 -25.836 -5.620 1.00 53.32 H new ATOM 0 HB2 GLU A 13 -1.139 -27.032 -5.199 1.00 71.43 H new ATOM 0 HB3 GLU A 13 -0.405 -26.232 -3.823 1.00 71.43 H new ATOM 0 HG2 GLU A 13 -1.994 -24.512 -3.795 1.00 71.12 H new ATOM 0 HG3 GLU A 13 -2.430 -24.741 -5.477 1.00 71.12 H new ATOM 187 N SER A 14 -1.223 -24.586 -7.596 1.00 13.13 N ATOM 188 CA SER A 14 -1.747 -24.609 -8.956 1.00 52.14 C ATOM 189 C SER A 14 -0.728 -24.043 -9.941 1.00 23.44 C ATOM 190 O SER A 14 -0.411 -24.670 -10.953 1.00 1.31 O ATOM 191 CB SER A 14 -3.049 -23.810 -9.038 1.00 12.23 C ATOM 192 OG SER A 14 -4.174 -24.644 -8.820 1.00 40.14 O ATOM 0 H SER A 14 -1.576 -23.821 -7.021 1.00 13.13 H new ATOM 0 HA SER A 14 -1.948 -25.646 -9.223 1.00 52.14 H new ATOM 0 HB2 SER A 14 -3.036 -23.011 -8.297 1.00 12.23 H new ATOM 0 HB3 SER A 14 -3.128 -23.336 -10.017 1.00 12.23 H new ATOM 0 HG SER A 14 -4.671 -24.325 -8.038 1.00 40.14 H new ATOM 198 N LEU A 15 -0.217 -22.855 -9.636 1.00 74.33 N ATOM 199 CA LEU A 15 0.767 -22.203 -10.493 1.00 70.32 C ATOM 200 C LEU A 15 1.898 -23.162 -10.850 1.00 4.00 C ATOM 201 O LEU A 15 2.376 -23.180 -11.984 1.00 41.53 O ATOM 202 CB LEU A 15 1.334 -20.963 -9.800 1.00 54.01 C ATOM 203 CG LEU A 15 0.367 -19.791 -9.625 1.00 33.42 C ATOM 204 CD1 LEU A 15 0.339 -19.334 -8.175 1.00 23.34 C ATOM 205 CD2 LEU A 15 0.752 -18.640 -10.542 1.00 4.22 C ATOM 0 H LEU A 15 -0.468 -22.324 -8.802 1.00 74.33 H new ATOM 0 HA LEU A 15 0.268 -21.901 -11.413 1.00 70.32 H new ATOM 0 HB2 LEU A 15 1.700 -21.256 -8.816 1.00 54.01 H new ATOM 0 HB3 LEU A 15 2.196 -20.615 -10.370 1.00 54.01 H new ATOM 0 HG LEU A 15 -0.633 -20.127 -9.898 1.00 33.42 H new ATOM 0 HD11 LEU A 15 -0.354 -18.500 -8.070 1.00 23.34 H new ATOM 0 HD12 LEU A 15 0.014 -20.158 -7.540 1.00 23.34 H new ATOM 0 HD13 LEU A 15 1.337 -19.016 -7.874 1.00 23.34 H new ATOM 0 HD21 LEU A 15 0.053 -17.815 -10.404 1.00 4.22 H new ATOM 0 HD22 LEU A 15 1.761 -18.305 -10.301 1.00 4.22 H new ATOM 0 HD23 LEU A 15 0.718 -18.974 -11.579 1.00 4.22 H new ATOM 217 N SER A 16 2.321 -23.960 -9.874 1.00 42.43 N ATOM 218 CA SER A 16 3.398 -24.920 -10.085 1.00 33.42 C ATOM 219 C SER A 16 3.108 -25.804 -11.295 1.00 5.23 C ATOM 220 O SER A 16 4.023 -26.221 -12.004 1.00 45.11 O ATOM 221 CB SER A 16 3.586 -25.788 -8.839 1.00 23.10 C ATOM 222 OG SER A 16 4.424 -25.147 -7.893 1.00 13.42 O ATOM 0 H SER A 16 1.934 -23.960 -8.930 1.00 42.43 H new ATOM 0 HA SER A 16 4.316 -24.364 -10.274 1.00 33.42 H new ATOM 0 HB2 SER A 16 2.616 -25.997 -8.388 1.00 23.10 H new ATOM 0 HB3 SER A 16 4.019 -26.747 -9.122 1.00 23.10 H new ATOM 0 HG SER A 16 4.527 -25.721 -7.105 1.00 13.42 H new ATOM 228 N GLN A 17 1.829 -26.084 -11.522 1.00 64.15 N ATOM 229 CA GLN A 17 1.419 -26.918 -12.646 1.00 21.43 C ATOM 230 C GLN A 17 1.316 -26.096 -13.926 1.00 4.11 C ATOM 231 O GLN A 17 1.647 -26.574 -15.010 1.00 61.14 O ATOM 232 CB GLN A 17 0.077 -27.589 -12.347 1.00 11.41 C ATOM 233 CG GLN A 17 -0.030 -28.133 -10.932 1.00 25.33 C ATOM 234 CD GLN A 17 -0.421 -29.597 -10.898 1.00 23.52 C ATOM 235 OE1 GLN A 17 -1.402 -29.967 -11.713 1.00 42.22 O flip ATOM 236 NE2 GLN A 17 0.152 -30.388 -10.147 1.00 23.53 N flip ATOM 0 H GLN A 17 1.060 -25.746 -10.944 1.00 64.15 H new ATOM 0 HA GLN A 17 2.178 -27.687 -12.791 1.00 21.43 H new ATOM 0 HB2 GLN A 17 -0.724 -26.869 -12.512 1.00 11.41 H new ATOM 0 HB3 GLN A 17 -0.077 -28.405 -13.053 1.00 11.41 H new ATOM 0 HG2 GLN A 17 0.926 -28.004 -10.424 1.00 25.33 H new ATOM 0 HG3 GLN A 17 -0.766 -27.551 -10.378 1.00 25.33 H new ATOM 0 HE21 GLN A 17 0.901 -30.061 -9.537 1.00 23.53 H new ATOM 0 HE22 GLN A 17 -0.123 -31.370 -10.135 1.00 23.53 H new ATOM 245 N MET A 18 0.855 -24.857 -13.792 1.00 5.44 N ATOM 246 CA MET A 18 0.710 -23.967 -14.938 1.00 61.33 C ATOM 247 C MET A 18 2.074 -23.569 -15.494 1.00 32.22 C ATOM 248 O MET A 18 2.391 -23.852 -16.650 1.00 23.42 O ATOM 249 CB MET A 18 -0.078 -22.717 -14.544 1.00 41.32 C ATOM 250 CG MET A 18 -1.386 -23.022 -13.832 1.00 41.23 C ATOM 251 SD MET A 18 -2.831 -22.601 -14.825 1.00 34.32 S ATOM 252 CE MET A 18 -2.393 -23.345 -16.394 1.00 23.20 C ATOM 0 H MET A 18 0.575 -24.446 -12.901 1.00 5.44 H new ATOM 0 HA MET A 18 0.163 -24.502 -15.715 1.00 61.33 H new ATOM 0 HB2 MET A 18 0.542 -22.096 -13.897 1.00 41.32 H new ATOM 0 HB3 MET A 18 -0.289 -22.133 -15.440 1.00 41.32 H new ATOM 0 HG2 MET A 18 -1.419 -24.082 -13.580 1.00 41.23 H new ATOM 0 HG3 MET A 18 -1.422 -22.470 -12.893 1.00 41.23 H new ATOM 0 HE1 MET A 18 -2.458 -22.596 -17.183 1.00 23.20 H new ATOM 0 HE2 MET A 18 -1.374 -23.730 -16.343 1.00 23.20 H new ATOM 0 HE3 MET A 18 -3.079 -24.163 -16.613 1.00 23.20 H new ATOM 262 N LEU A 19 2.876 -22.911 -14.664 1.00 62.34 N ATOM 263 CA LEU A 19 4.207 -22.474 -15.073 1.00 54.21 C ATOM 264 C LEU A 19 5.024 -23.645 -15.609 1.00 3.24 C ATOM 265 O LEU A 19 5.855 -23.478 -16.501 1.00 40.05 O ATOM 266 CB LEU A 19 4.935 -21.824 -13.896 1.00 25.24 C ATOM 267 CG LEU A 19 4.154 -20.756 -13.129 1.00 61.41 C ATOM 268 CD1 LEU A 19 4.966 -20.244 -11.950 1.00 45.10 C ATOM 269 CD2 LEU A 19 3.771 -19.610 -14.053 1.00 55.13 C ATOM 0 H LEU A 19 2.628 -22.668 -13.705 1.00 62.34 H new ATOM 0 HA LEU A 19 4.093 -21.740 -15.871 1.00 54.21 H new ATOM 0 HB2 LEU A 19 5.223 -22.608 -13.195 1.00 25.24 H new ATOM 0 HB3 LEU A 19 5.856 -21.375 -14.268 1.00 25.24 H new ATOM 0 HG LEU A 19 3.240 -21.208 -12.744 1.00 61.41 H new ATOM 0 HD11 LEU A 19 4.394 -19.485 -11.416 1.00 45.10 H new ATOM 0 HD12 LEU A 19 5.189 -21.071 -11.276 1.00 45.10 H new ATOM 0 HD13 LEU A 19 5.898 -19.809 -12.311 1.00 45.10 H new ATOM 0 HD21 LEU A 19 3.216 -18.859 -13.491 1.00 55.13 H new ATOM 0 HD22 LEU A 19 4.673 -19.160 -14.467 1.00 55.13 H new ATOM 0 HD23 LEU A 19 3.149 -19.989 -14.864 1.00 55.13 H new ATOM 281 N SER A 20 4.781 -24.830 -15.058 1.00 65.13 N ATOM 282 CA SER A 20 5.496 -26.029 -15.479 1.00 64.34 C ATOM 283 C SER A 20 4.897 -26.597 -16.763 1.00 1.53 C ATOM 284 O SER A 20 5.574 -27.285 -17.525 1.00 64.13 O ATOM 285 CB SER A 20 5.458 -27.086 -14.374 1.00 75.42 C ATOM 286 OG SER A 20 6.256 -28.207 -14.712 1.00 72.44 O ATOM 0 H SER A 20 4.095 -24.985 -14.319 1.00 65.13 H new ATOM 0 HA SER A 20 6.533 -25.754 -15.673 1.00 64.34 H new ATOM 0 HB2 SER A 20 5.813 -26.652 -13.439 1.00 75.42 H new ATOM 0 HB3 SER A 20 4.429 -27.405 -14.207 1.00 75.42 H new ATOM 0 HG SER A 20 6.216 -28.867 -13.989 1.00 72.44 H new ATOM 292 N MET A 21 3.622 -26.302 -16.994 1.00 10.45 N ATOM 293 CA MET A 21 2.931 -26.781 -18.185 1.00 13.12 C ATOM 294 C MET A 21 3.266 -25.913 -19.394 1.00 34.13 C ATOM 295 O MET A 21 3.322 -26.399 -20.522 1.00 63.34 O ATOM 296 CB MET A 21 1.419 -26.792 -17.953 1.00 55.13 C ATOM 297 CG MET A 21 0.883 -28.140 -17.498 1.00 41.22 C ATOM 298 SD MET A 21 -0.914 -28.159 -17.347 1.00 45.44 S ATOM 299 CE MET A 21 -1.182 -26.716 -16.320 1.00 72.20 C ATOM 0 H MET A 21 3.047 -25.734 -16.372 1.00 10.45 H new ATOM 0 HA MET A 21 3.268 -27.798 -18.386 1.00 13.12 H new ATOM 0 HB2 MET A 21 1.169 -26.040 -17.205 1.00 55.13 H new ATOM 0 HB3 MET A 21 0.916 -26.503 -18.876 1.00 55.13 H new ATOM 0 HG2 MET A 21 1.192 -28.908 -18.207 1.00 41.22 H new ATOM 0 HG3 MET A 21 1.327 -28.397 -16.536 1.00 41.22 H new ATOM 0 HE1 MET A 21 -2.252 -26.562 -16.181 1.00 72.20 H new ATOM 0 HE2 MET A 21 -0.708 -26.867 -15.350 1.00 72.20 H new ATOM 0 HE3 MET A 21 -0.749 -25.840 -16.803 1.00 72.20 H new ATOM 309 N GLY A 22 3.486 -24.625 -19.149 1.00 43.22 N ATOM 310 CA GLY A 22 3.812 -23.710 -20.228 1.00 22.31 C ATOM 311 C GLY A 22 3.087 -22.385 -20.103 1.00 41.03 C ATOM 312 O GLY A 22 2.535 -21.877 -21.079 1.00 74.24 O ATOM 0 H GLY A 22 3.444 -24.199 -18.223 1.00 43.22 H new ATOM 0 HA2 GLY A 22 4.887 -23.533 -20.238 1.00 22.31 H new ATOM 0 HA3 GLY A 22 3.557 -24.172 -21.182 1.00 22.31 H new ATOM 316 N PHE A 23 3.087 -21.823 -18.899 1.00 31.41 N ATOM 317 CA PHE A 23 2.422 -20.550 -18.649 1.00 55.03 C ATOM 318 C PHE A 23 3.289 -19.644 -17.780 1.00 61.22 C ATOM 319 O PHE A 23 4.380 -20.029 -17.359 1.00 34.43 O ATOM 320 CB PHE A 23 1.069 -20.781 -17.973 1.00 74.11 C ATOM 321 CG PHE A 23 0.090 -21.532 -18.830 1.00 64.15 C ATOM 322 CD1 PHE A 23 -0.737 -20.857 -19.714 1.00 33.55 C ATOM 323 CD2 PHE A 23 -0.001 -22.912 -18.754 1.00 31.41 C ATOM 324 CE1 PHE A 23 -1.639 -21.546 -20.503 1.00 22.10 C ATOM 325 CE2 PHE A 23 -0.900 -23.607 -19.541 1.00 54.43 C ATOM 326 CZ PHE A 23 -1.720 -22.922 -20.418 1.00 24.33 C ATOM 0 H PHE A 23 3.540 -22.229 -18.081 1.00 31.41 H new ATOM 0 HA PHE A 23 2.262 -20.058 -19.609 1.00 55.03 H new ATOM 0 HB2 PHE A 23 1.225 -21.332 -17.046 1.00 74.11 H new ATOM 0 HB3 PHE A 23 0.638 -19.817 -17.703 1.00 74.11 H new ATOM 0 HD1 PHE A 23 -0.676 -19.781 -19.787 1.00 33.55 H new ATOM 0 HD2 PHE A 23 0.638 -23.452 -18.071 1.00 31.41 H new ATOM 0 HE1 PHE A 23 -2.280 -21.008 -21.186 1.00 22.10 H new ATOM 0 HE2 PHE A 23 -0.962 -24.683 -19.471 1.00 54.43 H new ATOM 0 HZ PHE A 23 -2.423 -23.462 -21.036 1.00 24.33 H new ATOM 336 N SER A 24 2.796 -18.438 -17.517 1.00 24.12 N ATOM 337 CA SER A 24 3.528 -17.475 -16.702 1.00 14.01 C ATOM 338 C SER A 24 2.573 -16.665 -15.830 1.00 74.21 C ATOM 339 O SER A 24 1.388 -16.983 -15.727 1.00 73.20 O ATOM 340 CB SER A 24 4.343 -16.536 -17.593 1.00 21.10 C ATOM 341 OG SER A 24 5.438 -15.983 -16.884 1.00 22.14 O ATOM 0 H SER A 24 1.894 -18.105 -17.856 1.00 24.12 H new ATOM 0 HA SER A 24 4.207 -18.028 -16.052 1.00 14.01 H new ATOM 0 HB2 SER A 24 4.707 -17.081 -18.464 1.00 21.10 H new ATOM 0 HB3 SER A 24 3.703 -15.735 -17.963 1.00 21.10 H new ATOM 0 HG SER A 24 5.944 -15.388 -17.476 1.00 22.14 H new ATOM 347 N ASP A 25 3.097 -15.617 -15.205 1.00 24.33 N ATOM 348 CA ASP A 25 2.293 -14.760 -14.342 1.00 53.00 C ATOM 349 C ASP A 25 2.586 -13.288 -14.613 1.00 3.32 C ATOM 350 O ASP A 25 2.549 -12.461 -13.703 1.00 1.54 O ATOM 351 CB ASP A 25 2.561 -15.084 -12.872 1.00 31.34 C ATOM 352 CG ASP A 25 4.038 -15.055 -12.532 1.00 62.44 C ATOM 353 OD1 ASP A 25 4.808 -14.428 -13.289 1.00 10.52 O ATOM 354 OD2 ASP A 25 4.425 -15.662 -11.511 1.00 12.40 O ATOM 0 H ASP A 25 4.076 -15.340 -15.280 1.00 24.33 H new ATOM 0 HA ASP A 25 1.242 -14.949 -14.561 1.00 53.00 H new ATOM 0 HB2 ASP A 25 2.032 -14.368 -12.243 1.00 31.34 H new ATOM 0 HB3 ASP A 25 2.157 -16.070 -12.641 1.00 31.34 H new ATOM 359 N GLU A 26 2.879 -12.969 -15.870 1.00 31.21 N ATOM 360 CA GLU A 26 3.181 -11.597 -16.259 1.00 13.31 C ATOM 361 C GLU A 26 1.967 -10.694 -16.055 1.00 63.03 C ATOM 362 O GLU A 26 0.930 -10.877 -16.692 1.00 3.34 O ATOM 363 CB GLU A 26 3.629 -11.544 -17.721 1.00 23.41 C ATOM 364 CG GLU A 26 4.790 -12.473 -18.035 1.00 4.12 C ATOM 365 CD GLU A 26 6.080 -11.723 -18.305 1.00 44.01 C ATOM 366 OE1 GLU A 26 6.765 -11.348 -17.330 1.00 71.24 O ATOM 367 OE2 GLU A 26 6.405 -11.511 -19.492 1.00 62.44 O ATOM 0 H GLU A 26 2.914 -13.642 -16.636 1.00 31.21 H new ATOM 0 HA GLU A 26 3.991 -11.237 -15.625 1.00 13.31 H new ATOM 0 HB2 GLU A 26 2.785 -11.802 -18.361 1.00 23.41 H new ATOM 0 HB3 GLU A 26 3.915 -10.522 -17.968 1.00 23.41 H new ATOM 0 HG2 GLU A 26 4.940 -13.157 -17.199 1.00 4.12 H new ATOM 0 HG3 GLU A 26 4.539 -13.081 -18.904 1.00 4.12 H new ATOM 374 N GLY A 27 2.105 -9.719 -15.162 1.00 5.20 N ATOM 375 CA GLY A 27 1.014 -8.803 -14.889 1.00 53.41 C ATOM 376 C GLY A 27 0.153 -9.256 -13.727 1.00 1.04 C ATOM 377 O GLY A 27 -0.340 -8.436 -12.953 1.00 24.10 O ATOM 0 H GLY A 27 2.954 -9.547 -14.623 1.00 5.20 H new ATOM 0 HA2 GLY A 27 1.419 -7.814 -14.673 1.00 53.41 H new ATOM 0 HA3 GLY A 27 0.394 -8.706 -15.780 1.00 53.41 H new ATOM 381 N GLY A 28 -0.030 -10.567 -13.604 1.00 32.32 N ATOM 382 CA GLY A 28 -0.839 -11.105 -12.526 1.00 31.51 C ATOM 383 C GLY A 28 -2.120 -11.745 -13.025 1.00 44.34 C ATOM 384 O GLY A 28 -3.189 -11.537 -12.453 1.00 32.14 O ATOM 0 H GLY A 28 0.367 -11.266 -14.232 1.00 32.32 H new ATOM 0 HA2 GLY A 28 -0.258 -11.844 -11.974 1.00 31.51 H new ATOM 0 HA3 GLY A 28 -1.084 -10.306 -11.827 1.00 31.51 H new ATOM 388 N TRP A 29 -2.012 -12.522 -14.096 1.00 65.54 N ATOM 389 CA TRP A 29 -3.171 -13.193 -14.674 1.00 51.31 C ATOM 390 C TRP A 29 -3.328 -14.598 -14.103 1.00 40.23 C ATOM 391 O TRP A 29 -4.405 -15.191 -14.175 1.00 12.12 O ATOM 392 CB TRP A 29 -3.041 -13.259 -16.197 1.00 15.13 C ATOM 393 CG TRP A 29 -2.061 -14.291 -16.665 1.00 61.11 C ATOM 394 CD1 TRP A 29 -0.712 -14.135 -16.807 1.00 24.24 C ATOM 395 CD2 TRP A 29 -2.354 -15.637 -17.055 1.00 74.11 C ATOM 396 NE1 TRP A 29 -0.148 -15.303 -17.261 1.00 75.22 N ATOM 397 CE2 TRP A 29 -1.135 -16.240 -17.421 1.00 21.13 C ATOM 398 CE3 TRP A 29 -3.528 -16.392 -17.129 1.00 62.31 C ATOM 399 CZ2 TRP A 29 -1.059 -17.561 -17.854 1.00 65.11 C ATOM 400 CZ3 TRP A 29 -3.450 -17.703 -17.560 1.00 34.02 C ATOM 401 CH2 TRP A 29 -2.223 -18.277 -17.917 1.00 50.00 C ATOM 0 H TRP A 29 -1.134 -12.703 -14.582 1.00 65.54 H new ATOM 0 HA TRP A 29 -4.059 -12.616 -14.417 1.00 51.31 H new ATOM 0 HB2 TRP A 29 -4.018 -13.474 -16.629 1.00 15.13 H new ATOM 0 HB3 TRP A 29 -2.735 -12.282 -16.571 1.00 15.13 H new ATOM 0 HD1 TRP A 29 -0.168 -13.227 -16.594 1.00 24.24 H new ATOM 0 HE1 TRP A 29 0.844 -15.449 -17.448 1.00 75.22 H new ATOM 0 HE3 TRP A 29 -4.479 -15.959 -16.854 1.00 62.31 H new ATOM 0 HZ2 TRP A 29 -0.114 -18.005 -18.131 1.00 65.11 H new ATOM 0 HZ3 TRP A 29 -4.351 -18.295 -17.623 1.00 34.02 H new ATOM 0 HH2 TRP A 29 -2.195 -19.305 -18.248 1.00 50.00 H new ATOM 412 N LEU A 30 -2.248 -15.125 -13.537 1.00 35.41 N ATOM 413 CA LEU A 30 -2.267 -16.462 -12.953 1.00 22.21 C ATOM 414 C LEU A 30 -2.303 -16.391 -11.430 1.00 12.53 C ATOM 415 O LEU A 30 -2.282 -17.416 -10.748 1.00 11.11 O ATOM 416 CB LEU A 30 -1.041 -17.256 -13.408 1.00 51.04 C ATOM 417 CG LEU A 30 -1.139 -18.776 -13.276 1.00 62.21 C ATOM 418 CD1 LEU A 30 -2.243 -19.320 -14.169 1.00 51.12 C ATOM 419 CD2 LEU A 30 0.194 -19.428 -13.616 1.00 13.23 C ATOM 0 H LEU A 30 -1.349 -14.648 -13.470 1.00 35.41 H new ATOM 0 HA LEU A 30 -3.169 -16.968 -13.296 1.00 22.21 H new ATOM 0 HB2 LEU A 30 -0.843 -17.014 -14.452 1.00 51.04 H new ATOM 0 HB3 LEU A 30 -0.179 -16.916 -12.833 1.00 51.04 H new ATOM 0 HG LEU A 30 -1.385 -19.016 -12.242 1.00 62.21 H new ATOM 0 HD11 LEU A 30 -2.297 -20.403 -14.061 1.00 51.12 H new ATOM 0 HD12 LEU A 30 -3.196 -18.878 -13.879 1.00 51.12 H new ATOM 0 HD13 LEU A 30 -2.028 -19.069 -15.208 1.00 51.12 H new ATOM 0 HD21 LEU A 30 0.106 -20.510 -13.517 1.00 13.23 H new ATOM 0 HD22 LEU A 30 0.470 -19.179 -14.641 1.00 13.23 H new ATOM 0 HD23 LEU A 30 0.962 -19.063 -12.934 1.00 13.23 H new ATOM 431 N THR A 31 -2.360 -15.172 -10.901 1.00 31.12 N ATOM 432 CA THR A 31 -2.401 -14.966 -9.459 1.00 23.14 C ATOM 433 C THR A 31 -3.837 -14.889 -8.954 1.00 72.24 C ATOM 434 O THR A 31 -4.104 -15.117 -7.774 1.00 61.24 O ATOM 435 CB THR A 31 -1.657 -13.679 -9.054 1.00 21.43 C ATOM 436 OG1 THR A 31 -1.698 -13.517 -7.632 1.00 12.43 O ATOM 437 CG2 THR A 31 -2.274 -12.463 -9.727 1.00 15.13 C ATOM 0 H THR A 31 -2.379 -14.313 -11.450 1.00 31.12 H new ATOM 0 HA THR A 31 -1.905 -15.823 -9.004 1.00 23.14 H new ATOM 0 HB THR A 31 -0.620 -13.767 -9.379 1.00 21.43 H new ATOM 0 HG1 THR A 31 -1.222 -12.698 -7.382 1.00 12.43 H new ATOM 0 HG21 THR A 31 -1.732 -11.566 -9.426 1.00 15.13 H new ATOM 0 HG22 THR A 31 -2.214 -12.577 -10.809 1.00 15.13 H new ATOM 0 HG23 THR A 31 -3.319 -12.373 -9.429 1.00 15.13 H new ATOM 445 N ARG A 32 -4.759 -14.567 -9.856 1.00 33.32 N ATOM 446 CA ARG A 32 -6.169 -14.460 -9.501 1.00 74.04 C ATOM 447 C ARG A 32 -7.003 -15.478 -10.274 1.00 31.44 C ATOM 448 O ARG A 32 -8.063 -15.906 -9.814 1.00 23.14 O ATOM 449 CB ARG A 32 -6.682 -13.046 -9.783 1.00 60.54 C ATOM 450 CG ARG A 32 -5.883 -11.958 -9.085 1.00 32.32 C ATOM 451 CD ARG A 32 -6.584 -11.475 -7.825 1.00 3.04 C ATOM 452 NE ARG A 32 -7.004 -10.081 -7.933 1.00 13.42 N ATOM 453 CZ ARG A 32 -6.161 -9.055 -7.911 1.00 3.34 C ATOM 454 NH1 ARG A 32 -4.858 -9.266 -7.785 1.00 62.12 N ATOM 455 NH2 ARG A 32 -6.620 -7.814 -8.014 1.00 60.14 N ATOM 0 H ARG A 32 -4.555 -14.376 -10.837 1.00 33.32 H new ATOM 0 HA ARG A 32 -6.266 -14.669 -8.436 1.00 74.04 H new ATOM 0 HB2 ARG A 32 -6.660 -12.868 -10.858 1.00 60.54 H new ATOM 0 HB3 ARG A 32 -7.724 -12.977 -9.470 1.00 60.54 H new ATOM 0 HG2 ARG A 32 -4.894 -12.338 -8.830 1.00 32.32 H new ATOM 0 HG3 ARG A 32 -5.736 -11.119 -9.765 1.00 32.32 H new ATOM 0 HD2 ARG A 32 -7.454 -12.102 -7.631 1.00 3.04 H new ATOM 0 HD3 ARG A 32 -5.915 -11.587 -6.972 1.00 3.04 H new ATOM 0 HE ARG A 32 -8.000 -9.884 -8.031 1.00 13.42 H new ATOM 0 HH11 ARG A 32 -4.501 -10.218 -7.705 1.00 62.12 H new ATOM 0 HH12 ARG A 32 -4.213 -8.476 -7.768 1.00 62.12 H new ATOM 0 HH21 ARG A 32 -7.622 -7.647 -8.110 1.00 60.14 H new ATOM 0 HH22 ARG A 32 -5.971 -7.027 -7.997 1.00 60.14 H new ATOM 469 N LEU A 33 -6.518 -15.862 -11.449 1.00 73.33 N ATOM 470 CA LEU A 33 -7.219 -16.830 -12.286 1.00 65.34 C ATOM 471 C LEU A 33 -7.563 -18.087 -11.494 1.00 13.03 C ATOM 472 O LEU A 33 -8.720 -18.507 -11.448 1.00 33.20 O ATOM 473 CB LEU A 33 -6.363 -17.198 -13.500 1.00 41.31 C ATOM 474 CG LEU A 33 -6.722 -18.508 -14.202 1.00 45.11 C ATOM 475 CD1 LEU A 33 -8.186 -18.510 -14.613 1.00 22.12 C ATOM 476 CD2 LEU A 33 -5.826 -18.727 -15.413 1.00 2.23 C ATOM 0 H LEU A 33 -5.643 -15.518 -11.844 1.00 73.33 H new ATOM 0 HA LEU A 33 -8.147 -16.372 -12.628 1.00 65.34 H new ATOM 0 HB2 LEU A 33 -6.432 -16.389 -14.227 1.00 41.31 H new ATOM 0 HB3 LEU A 33 -5.322 -17.253 -13.182 1.00 41.31 H new ATOM 0 HG LEU A 33 -6.561 -19.328 -13.503 1.00 45.11 H new ATOM 0 HD11 LEU A 33 -8.423 -19.450 -15.111 1.00 22.12 H new ATOM 0 HD12 LEU A 33 -8.813 -18.400 -13.728 1.00 22.12 H new ATOM 0 HD13 LEU A 33 -8.374 -17.681 -15.295 1.00 22.12 H new ATOM 0 HD21 LEU A 33 -6.096 -19.664 -15.900 1.00 2.23 H new ATOM 0 HD22 LEU A 33 -5.955 -17.903 -16.115 1.00 2.23 H new ATOM 0 HD23 LEU A 33 -4.785 -18.771 -15.092 1.00 2.23 H new ATOM 488 N LEU A 34 -6.553 -18.682 -10.869 1.00 11.30 N ATOM 489 CA LEU A 34 -6.749 -19.890 -10.075 1.00 52.12 C ATOM 490 C LEU A 34 -7.777 -19.656 -8.973 1.00 32.22 C ATOM 491 O LEU A 34 -8.681 -20.467 -8.773 1.00 12.10 O ATOM 492 CB LEU A 34 -5.422 -20.343 -9.463 1.00 54.33 C ATOM 493 CG LEU A 34 -4.443 -21.028 -10.417 1.00 4.42 C ATOM 494 CD1 LEU A 34 -5.121 -22.178 -11.143 1.00 72.44 C ATOM 495 CD2 LEU A 34 -3.878 -20.025 -11.412 1.00 40.32 C ATOM 0 H LEU A 34 -5.590 -18.348 -10.897 1.00 11.30 H new ATOM 0 HA LEU A 34 -7.123 -20.672 -10.735 1.00 52.12 H new ATOM 0 HB2 LEU A 34 -4.928 -19.473 -9.031 1.00 54.33 H new ATOM 0 HB3 LEU A 34 -5.638 -21.027 -8.643 1.00 54.33 H new ATOM 0 HG LEU A 34 -3.618 -21.432 -9.831 1.00 4.42 H new ATOM 0 HD11 LEU A 34 -4.409 -22.653 -11.817 1.00 72.44 H new ATOM 0 HD12 LEU A 34 -5.475 -22.909 -10.416 1.00 72.44 H new ATOM 0 HD13 LEU A 34 -5.966 -21.798 -11.717 1.00 72.44 H new ATOM 0 HD21 LEU A 34 -3.183 -20.530 -12.083 1.00 40.32 H new ATOM 0 HD22 LEU A 34 -4.692 -19.590 -11.992 1.00 40.32 H new ATOM 0 HD23 LEU A 34 -3.354 -19.235 -10.874 1.00 40.32 H new ATOM 507 N GLN A 35 -7.633 -18.542 -8.262 1.00 64.24 N ATOM 508 CA GLN A 35 -8.550 -18.202 -7.181 1.00 40.34 C ATOM 509 C GLN A 35 -9.998 -18.273 -7.654 1.00 34.43 C ATOM 510 O GLN A 35 -10.862 -18.816 -6.964 1.00 30.42 O ATOM 511 CB GLN A 35 -8.244 -16.802 -6.647 1.00 12.44 C ATOM 512 CG GLN A 35 -6.900 -16.699 -5.944 1.00 42.35 C ATOM 513 CD GLN A 35 -6.792 -15.467 -5.068 1.00 10.41 C ATOM 514 OE1 GLN A 35 -7.133 -14.360 -5.487 1.00 71.34 O ATOM 515 NE2 GLN A 35 -6.316 -15.652 -3.842 1.00 41.31 N ATOM 0 H GLN A 35 -6.890 -17.860 -8.415 1.00 64.24 H new ATOM 0 HA GLN A 35 -8.413 -18.927 -6.379 1.00 40.34 H new ATOM 0 HB2 GLN A 35 -8.267 -16.093 -7.475 1.00 12.44 H new ATOM 0 HB3 GLN A 35 -9.031 -16.507 -5.953 1.00 12.44 H new ATOM 0 HG2 GLN A 35 -6.745 -17.589 -5.334 1.00 42.35 H new ATOM 0 HG3 GLN A 35 -6.105 -16.681 -6.689 1.00 42.35 H new ATOM 0 HE21 GLN A 35 -6.045 -16.586 -3.536 1.00 41.31 H new ATOM 0 HE22 GLN A 35 -6.221 -14.860 -3.207 1.00 41.31 H new ATOM 524 N THR A 36 -10.259 -17.721 -8.835 1.00 24.32 N ATOM 525 CA THR A 36 -11.602 -17.721 -9.399 1.00 34.01 C ATOM 526 C THR A 36 -12.036 -19.130 -9.788 1.00 3.22 C ATOM 527 O THR A 36 -13.228 -19.431 -9.842 1.00 72.24 O ATOM 528 CB THR A 36 -11.692 -16.809 -10.637 1.00 0.43 C ATOM 529 OG1 THR A 36 -10.380 -16.540 -11.143 1.00 42.21 O ATOM 530 CG2 THR A 36 -12.387 -15.499 -10.295 1.00 31.43 C ATOM 0 H THR A 36 -9.557 -17.268 -9.419 1.00 24.32 H new ATOM 0 HA THR A 36 -12.268 -17.339 -8.626 1.00 34.01 H new ATOM 0 HB THR A 36 -12.277 -17.324 -11.399 1.00 0.43 H new ATOM 0 HG1 THR A 36 -9.997 -17.363 -11.513 1.00 42.21 H new ATOM 0 HG21 THR A 36 -12.439 -14.871 -11.185 1.00 31.43 H new ATOM 0 HG22 THR A 36 -13.396 -15.705 -9.937 1.00 31.43 H new ATOM 0 HG23 THR A 36 -11.825 -14.981 -9.518 1.00 31.43 H new ATOM 538 N LYS A 37 -11.060 -19.991 -10.057 1.00 51.30 N ATOM 539 CA LYS A 37 -11.340 -21.370 -10.439 1.00 43.33 C ATOM 540 C LYS A 37 -11.195 -22.306 -9.244 1.00 4.23 C ATOM 541 O LYS A 37 -11.246 -23.526 -9.389 1.00 63.25 O ATOM 542 CB LYS A 37 -10.398 -21.810 -11.563 1.00 33.25 C ATOM 543 CG LYS A 37 -10.916 -21.485 -12.953 1.00 12.12 C ATOM 544 CD LYS A 37 -11.242 -20.008 -13.095 1.00 11.41 C ATOM 545 CE LYS A 37 -11.301 -19.588 -14.556 1.00 0.23 C ATOM 546 NZ LYS A 37 -11.477 -18.116 -14.703 1.00 73.53 N ATOM 0 H LYS A 37 -10.068 -19.758 -10.017 1.00 51.30 H new ATOM 0 HA LYS A 37 -12.369 -21.421 -10.794 1.00 43.33 H new ATOM 0 HB2 LYS A 37 -9.430 -21.329 -11.424 1.00 33.25 H new ATOM 0 HB3 LYS A 37 -10.233 -22.885 -11.488 1.00 33.25 H new ATOM 0 HG2 LYS A 37 -10.170 -21.767 -13.696 1.00 12.12 H new ATOM 0 HG3 LYS A 37 -11.808 -22.077 -13.157 1.00 12.12 H new ATOM 0 HD2 LYS A 37 -12.198 -19.798 -12.616 1.00 11.41 H new ATOM 0 HD3 LYS A 37 -10.488 -19.416 -12.575 1.00 11.41 H new ATOM 0 HE2 LYS A 37 -10.385 -19.896 -15.060 1.00 0.23 H new ATOM 0 HE3 LYS A 37 -12.125 -20.103 -15.049 1.00 0.23 H new ATOM 0 HZ1 LYS A 37 -11.428 -17.859 -15.710 1.00 73.53 H new ATOM 0 HZ2 LYS A 37 -12.403 -17.837 -14.319 1.00 73.53 H new ATOM 0 HZ3 LYS A 37 -10.724 -17.623 -14.183 1.00 73.53 H new ATOM 560 N ASN A 38 -11.015 -21.725 -8.062 1.00 21.23 N ATOM 561 CA ASN A 38 -10.864 -22.508 -6.841 1.00 25.33 C ATOM 562 C ASN A 38 -9.597 -23.357 -6.892 1.00 61.23 C ATOM 563 O ASN A 38 -9.623 -24.550 -6.587 1.00 54.33 O ATOM 564 CB ASN A 38 -12.085 -23.406 -6.631 1.00 65.22 C ATOM 565 CG ASN A 38 -12.197 -23.906 -5.204 1.00 3.02 C ATOM 566 OD1 ASN A 38 -11.450 -23.478 -4.324 1.00 4.20 O ATOM 567 ND2 ASN A 38 -13.133 -24.817 -4.968 1.00 74.21 N ATOM 0 H ASN A 38 -10.970 -20.715 -7.924 1.00 21.23 H new ATOM 0 HA ASN A 38 -10.783 -21.815 -6.003 1.00 25.33 H new ATOM 0 HB2 ASN A 38 -12.988 -22.854 -6.891 1.00 65.22 H new ATOM 0 HB3 ASN A 38 -12.026 -24.258 -7.308 1.00 65.22 H new ATOM 0 HD21 ASN A 38 -13.255 -25.191 -4.027 1.00 74.21 H new ATOM 0 HD22 ASN A 38 -13.730 -25.143 -5.728 1.00 74.21 H new ATOM 574 N TYR A 39 -8.490 -22.734 -7.280 1.00 25.32 N ATOM 575 CA TYR A 39 -7.213 -23.432 -7.373 1.00 62.43 C ATOM 576 C TYR A 39 -7.346 -24.703 -8.208 1.00 13.34 C ATOM 577 O TYR A 39 -7.013 -25.796 -7.751 1.00 63.44 O ATOM 578 CB TYR A 39 -6.693 -23.778 -5.977 1.00 34.42 C ATOM 579 CG TYR A 39 -6.845 -22.653 -4.978 1.00 74.23 C ATOM 580 CD1 TYR A 39 -6.376 -21.377 -5.264 1.00 14.30 C ATOM 581 CD2 TYR A 39 -7.457 -22.866 -3.749 1.00 62.41 C ATOM 582 CE1 TYR A 39 -6.512 -20.346 -4.355 1.00 13.34 C ATOM 583 CE2 TYR A 39 -7.598 -21.841 -2.834 1.00 73.03 C ATOM 584 CZ TYR A 39 -7.124 -20.583 -3.141 1.00 54.35 C ATOM 585 OH TYR A 39 -7.262 -19.559 -2.232 1.00 52.13 O ATOM 0 H TYR A 39 -8.451 -21.747 -7.535 1.00 25.32 H new ATOM 0 HA TYR A 39 -6.501 -22.769 -7.864 1.00 62.43 H new ATOM 0 HB2 TYR A 39 -7.225 -24.655 -5.608 1.00 34.42 H new ATOM 0 HB3 TYR A 39 -5.640 -24.050 -6.048 1.00 34.42 H new ATOM 0 HD1 TYR A 39 -5.897 -21.188 -6.213 1.00 14.30 H new ATOM 0 HD2 TYR A 39 -7.829 -23.850 -3.505 1.00 62.41 H new ATOM 0 HE1 TYR A 39 -6.141 -19.360 -4.593 1.00 13.34 H new ATOM 0 HE2 TYR A 39 -8.077 -22.024 -1.883 1.00 73.03 H new ATOM 0 HH TYR A 39 -7.715 -19.893 -1.430 1.00 52.13 H new ATOM 595 N ASP A 40 -7.836 -24.549 -9.433 1.00 10.12 N ATOM 596 CA ASP A 40 -8.013 -25.682 -10.333 1.00 62.24 C ATOM 597 C ASP A 40 -6.996 -25.637 -11.470 1.00 54.31 C ATOM 598 O ASP A 40 -6.579 -24.561 -11.900 1.00 12.21 O ATOM 599 CB ASP A 40 -9.433 -25.692 -10.902 1.00 65.42 C ATOM 600 CG ASP A 40 -10.331 -26.690 -10.198 1.00 12.20 C ATOM 601 OD1 ASP A 40 -10.518 -26.556 -8.971 1.00 22.23 O ATOM 602 OD2 ASP A 40 -10.847 -27.605 -10.874 1.00 53.50 O ATOM 0 H ASP A 40 -8.118 -23.651 -9.825 1.00 10.12 H new ATOM 0 HA ASP A 40 -7.853 -26.597 -9.762 1.00 62.24 H new ATOM 0 HB2 ASP A 40 -9.864 -24.695 -10.814 1.00 65.42 H new ATOM 0 HB3 ASP A 40 -9.394 -25.930 -11.965 1.00 65.42 H new ATOM 607 N ILE A 41 -6.602 -26.811 -11.951 1.00 43.43 N ATOM 608 CA ILE A 41 -5.634 -26.904 -13.038 1.00 34.13 C ATOM 609 C ILE A 41 -6.327 -27.177 -14.369 1.00 11.34 C ATOM 610 O ILE A 41 -5.846 -26.771 -15.426 1.00 24.15 O ATOM 611 CB ILE A 41 -4.598 -28.013 -12.775 1.00 1.52 C ATOM 612 CG1 ILE A 41 -4.229 -28.054 -11.291 1.00 22.15 C ATOM 613 CG2 ILE A 41 -3.358 -27.792 -13.629 1.00 12.45 C ATOM 614 CD1 ILE A 41 -3.696 -26.740 -10.763 1.00 64.34 C ATOM 0 H ILE A 41 -6.937 -27.710 -11.606 1.00 43.43 H new ATOM 0 HA ILE A 41 -5.122 -25.943 -13.088 1.00 34.13 H new ATOM 0 HB ILE A 41 -5.037 -28.973 -13.048 1.00 1.52 H new ATOM 0 HG12 ILE A 41 -5.109 -28.338 -10.714 1.00 22.15 H new ATOM 0 HG13 ILE A 41 -3.480 -28.830 -11.133 1.00 22.15 H new ATOM 0 HG21 ILE A 41 -2.635 -28.584 -13.432 1.00 12.45 H new ATOM 0 HG22 ILE A 41 -3.635 -27.807 -14.683 1.00 12.45 H new ATOM 0 HG23 ILE A 41 -2.915 -26.827 -13.384 1.00 12.45 H new ATOM 0 HD11 ILE A 41 -3.455 -26.844 -9.705 1.00 64.34 H new ATOM 0 HD12 ILE A 41 -2.797 -26.464 -11.314 1.00 64.34 H new ATOM 0 HD13 ILE A 41 -4.451 -25.964 -10.889 1.00 64.34 H new ATOM 626 N GLY A 42 -7.463 -27.866 -14.308 1.00 44.15 N ATOM 627 CA GLY A 42 -8.205 -28.180 -15.515 1.00 42.45 C ATOM 628 C GLY A 42 -9.113 -27.046 -15.948 1.00 74.24 C ATOM 629 O GLY A 42 -9.560 -27.003 -17.094 1.00 74.11 O ATOM 0 H GLY A 42 -7.882 -28.212 -13.445 1.00 44.15 H new ATOM 0 HA2 GLY A 42 -7.505 -28.409 -16.319 1.00 42.45 H new ATOM 0 HA3 GLY A 42 -8.802 -29.076 -15.348 1.00 42.45 H new ATOM 633 N ALA A 43 -9.389 -26.127 -15.029 1.00 42.42 N ATOM 634 CA ALA A 43 -10.250 -24.988 -15.322 1.00 41.42 C ATOM 635 C ALA A 43 -9.433 -23.787 -15.786 1.00 3.41 C ATOM 636 O ALA A 43 -9.887 -22.997 -16.613 1.00 50.03 O ATOM 637 CB ALA A 43 -11.079 -24.624 -14.099 1.00 64.11 C ATOM 0 H ALA A 43 -9.029 -26.149 -14.075 1.00 42.42 H new ATOM 0 HA ALA A 43 -10.922 -25.272 -16.132 1.00 41.42 H new ATOM 0 HB1 ALA A 43 -11.717 -23.772 -14.333 1.00 64.11 H new ATOM 0 HB2 ALA A 43 -11.699 -25.474 -13.813 1.00 64.11 H new ATOM 0 HB3 ALA A 43 -10.416 -24.365 -13.274 1.00 64.11 H new ATOM 643 N ALA A 44 -8.225 -23.655 -15.247 1.00 12.43 N ATOM 644 CA ALA A 44 -7.344 -22.550 -15.607 1.00 35.34 C ATOM 645 C ALA A 44 -6.636 -22.822 -16.929 1.00 50.34 C ATOM 646 O ALA A 44 -6.110 -21.906 -17.563 1.00 55.34 O ATOM 647 CB ALA A 44 -6.328 -22.305 -14.502 1.00 3.43 C ATOM 0 H ALA A 44 -7.834 -24.299 -14.560 1.00 12.43 H new ATOM 0 HA ALA A 44 -7.954 -21.655 -15.729 1.00 35.34 H new ATOM 0 HB1 ALA A 44 -5.677 -21.478 -14.784 1.00 3.43 H new ATOM 0 HB2 ALA A 44 -6.849 -22.058 -13.577 1.00 3.43 H new ATOM 0 HB3 ALA A 44 -5.729 -23.203 -14.353 1.00 3.43 H new ATOM 653 N LEU A 45 -6.625 -24.085 -17.341 1.00 4.25 N ATOM 654 CA LEU A 45 -5.979 -24.477 -18.589 1.00 34.33 C ATOM 655 C LEU A 45 -6.802 -24.028 -19.792 1.00 13.42 C ATOM 656 O LEU A 45 -6.279 -23.889 -20.898 1.00 20.24 O ATOM 657 CB LEU A 45 -5.783 -25.994 -18.629 1.00 44.32 C ATOM 658 CG LEU A 45 -4.476 -26.517 -18.031 1.00 72.13 C ATOM 659 CD1 LEU A 45 -4.519 -28.031 -17.898 1.00 70.42 C ATOM 660 CD2 LEU A 45 -3.290 -26.088 -18.883 1.00 73.11 C ATOM 0 H LEU A 45 -7.056 -24.855 -16.829 1.00 4.25 H new ATOM 0 HA LEU A 45 -5.005 -23.989 -18.635 1.00 34.33 H new ATOM 0 HB2 LEU A 45 -6.614 -26.462 -18.101 1.00 44.32 H new ATOM 0 HB3 LEU A 45 -5.841 -26.321 -19.667 1.00 44.32 H new ATOM 0 HG LEU A 45 -4.357 -26.088 -17.036 1.00 72.13 H new ATOM 0 HD11 LEU A 45 -3.581 -28.386 -17.471 1.00 70.42 H new ATOM 0 HD12 LEU A 45 -5.345 -28.316 -17.246 1.00 70.42 H new ATOM 0 HD13 LEU A 45 -4.662 -28.479 -18.881 1.00 70.42 H new ATOM 0 HD21 LEU A 45 -2.369 -26.469 -18.442 1.00 73.11 H new ATOM 0 HD22 LEU A 45 -3.403 -26.488 -19.891 1.00 73.11 H new ATOM 0 HD23 LEU A 45 -3.248 -25.000 -18.927 1.00 73.11 H new ATOM 672 N ASP A 46 -8.092 -23.799 -19.568 1.00 24.20 N ATOM 673 CA ASP A 46 -8.987 -23.362 -20.633 1.00 3.52 C ATOM 674 C ASP A 46 -9.408 -21.910 -20.426 1.00 40.13 C ATOM 675 O ASP A 46 -10.463 -21.485 -20.898 1.00 13.24 O ATOM 676 CB ASP A 46 -10.222 -24.261 -20.691 1.00 54.23 C ATOM 677 CG ASP A 46 -10.469 -24.816 -22.080 1.00 71.32 C ATOM 678 OD1 ASP A 46 -9.631 -25.608 -22.561 1.00 4.34 O ATOM 679 OD2 ASP A 46 -11.501 -24.460 -22.686 1.00 61.34 O ATOM 0 H ASP A 46 -8.541 -23.909 -18.659 1.00 24.20 H new ATOM 0 HA ASP A 46 -8.450 -23.435 -21.579 1.00 3.52 H new ATOM 0 HB2 ASP A 46 -10.100 -25.086 -19.989 1.00 54.23 H new ATOM 0 HB3 ASP A 46 -11.096 -23.695 -20.368 1.00 54.23 H new ATOM 684 N THR A 47 -8.576 -21.153 -19.717 1.00 54.33 N ATOM 685 CA THR A 47 -8.863 -19.750 -19.446 1.00 52.21 C ATOM 686 C THR A 47 -7.891 -18.837 -20.185 1.00 31.13 C ATOM 687 O THR A 47 -7.802 -17.644 -19.893 1.00 23.11 O ATOM 688 CB THR A 47 -8.793 -19.443 -17.938 1.00 64.32 C ATOM 689 OG1 THR A 47 -9.382 -20.514 -17.192 1.00 63.34 O ATOM 690 CG2 THR A 47 -9.509 -18.140 -17.617 1.00 31.54 C ATOM 0 H THR A 47 -7.698 -21.488 -19.320 1.00 54.33 H new ATOM 0 HA THR A 47 -9.876 -19.561 -19.801 1.00 52.21 H new ATOM 0 HB THR A 47 -7.744 -19.341 -17.659 1.00 64.32 H new ATOM 0 HG1 THR A 47 -10.358 -20.423 -17.203 1.00 63.34 H new ATOM 0 HG21 THR A 47 -9.446 -17.944 -16.547 1.00 31.54 H new ATOM 0 HG22 THR A 47 -9.039 -17.322 -18.163 1.00 31.54 H new ATOM 0 HG23 THR A 47 -10.556 -18.218 -17.911 1.00 31.54 H new ATOM 698 N ILE A 48 -7.165 -19.405 -21.142 1.00 53.41 N ATOM 699 CA ILE A 48 -6.201 -18.640 -21.924 1.00 20.44 C ATOM 700 C ILE A 48 -6.564 -18.648 -23.405 1.00 21.34 C ATOM 701 O ILE A 48 -6.267 -17.700 -24.131 1.00 64.40 O ATOM 702 CB ILE A 48 -4.774 -19.194 -21.753 1.00 43.53 C ATOM 703 CG1 ILE A 48 -4.626 -19.874 -20.391 1.00 11.22 C ATOM 704 CG2 ILE A 48 -3.751 -18.078 -21.908 1.00 13.41 C ATOM 705 CD1 ILE A 48 -4.981 -21.344 -20.408 1.00 34.02 C ATOM 0 H ILE A 48 -7.226 -20.391 -21.395 1.00 53.41 H new ATOM 0 HA ILE A 48 -6.232 -17.616 -21.551 1.00 20.44 H new ATOM 0 HB ILE A 48 -4.594 -19.937 -22.530 1.00 43.53 H new ATOM 0 HG12 ILE A 48 -3.598 -19.761 -20.047 1.00 11.22 H new ATOM 0 HG13 ILE A 48 -5.262 -19.363 -19.668 1.00 11.22 H new ATOM 0 HG21 ILE A 48 -2.747 -18.485 -21.785 1.00 13.41 H new ATOM 0 HG22 ILE A 48 -3.844 -17.635 -22.899 1.00 13.41 H new ATOM 0 HG23 ILE A 48 -3.928 -17.314 -21.151 1.00 13.41 H new ATOM 0 HD11 ILE A 48 -4.853 -21.761 -19.409 1.00 34.02 H new ATOM 0 HD12 ILE A 48 -6.018 -21.464 -20.721 1.00 34.02 H new ATOM 0 HD13 ILE A 48 -4.328 -21.868 -21.106 1.00 34.02 H new ATOM 717 N GLN A 49 -7.210 -19.724 -23.844 1.00 45.43 N ATOM 718 CA GLN A 49 -7.614 -19.854 -25.239 1.00 52.11 C ATOM 719 C GLN A 49 -8.374 -18.616 -25.703 1.00 40.34 C ATOM 720 O GLN A 49 -8.111 -18.082 -26.781 1.00 53.14 O ATOM 721 CB GLN A 49 -8.482 -21.099 -25.426 1.00 33.40 C ATOM 722 CG GLN A 49 -7.809 -22.384 -24.972 1.00 22.33 C ATOM 723 CD GLN A 49 -6.499 -22.642 -25.691 1.00 33.44 C ATOM 724 OE1 GLN A 49 -5.435 -22.218 -25.239 1.00 15.23 O ATOM 725 NE2 GLN A 49 -6.570 -23.342 -26.817 1.00 20.20 N ATOM 0 H GLN A 49 -7.464 -20.517 -23.255 1.00 45.43 H new ATOM 0 HA GLN A 49 -6.713 -19.953 -25.844 1.00 52.11 H new ATOM 0 HB2 GLN A 49 -9.412 -20.970 -24.872 1.00 33.40 H new ATOM 0 HB3 GLN A 49 -8.749 -21.191 -26.479 1.00 33.40 H new ATOM 0 HG2 GLN A 49 -7.626 -22.334 -23.899 1.00 22.33 H new ATOM 0 HG3 GLN A 49 -8.484 -23.223 -25.142 1.00 22.33 H new ATOM 0 HE21 GLN A 49 -7.473 -23.674 -27.155 1.00 20.20 H new ATOM 0 HE22 GLN A 49 -5.721 -23.548 -27.344 1.00 20.20 H new ATOM 734 N TYR A 50 -9.317 -18.164 -24.884 1.00 24.35 N ATOM 735 CA TYR A 50 -10.117 -16.990 -25.212 1.00 23.34 C ATOM 736 C TYR A 50 -10.940 -16.539 -24.009 1.00 73.12 C ATOM 737 O TYR A 50 -11.582 -17.351 -23.342 1.00 4.30 O ATOM 738 CB TYR A 50 -11.041 -17.291 -26.393 1.00 3.21 C ATOM 739 CG TYR A 50 -12.186 -18.216 -26.046 1.00 44.32 C ATOM 740 CD1 TYR A 50 -13.398 -17.713 -25.590 1.00 44.51 C ATOM 741 CD2 TYR A 50 -12.055 -19.593 -26.176 1.00 32.01 C ATOM 742 CE1 TYR A 50 -14.446 -18.554 -25.272 1.00 22.05 C ATOM 743 CE2 TYR A 50 -13.099 -20.442 -25.861 1.00 64.00 C ATOM 744 CZ TYR A 50 -14.292 -19.918 -25.409 1.00 4.22 C ATOM 745 OH TYR A 50 -15.334 -20.759 -25.094 1.00 21.21 O ATOM 0 H TYR A 50 -9.546 -18.593 -23.988 1.00 24.35 H new ATOM 0 HA TYR A 50 -9.438 -16.183 -25.487 1.00 23.34 H new ATOM 0 HB2 TYR A 50 -11.445 -16.354 -26.775 1.00 3.21 H new ATOM 0 HB3 TYR A 50 -10.456 -17.737 -27.197 1.00 3.21 H new ATOM 0 HD1 TYR A 50 -13.523 -16.646 -25.482 1.00 44.51 H new ATOM 0 HD2 TYR A 50 -11.122 -20.007 -26.529 1.00 32.01 H new ATOM 0 HE1 TYR A 50 -15.381 -18.146 -24.918 1.00 22.05 H new ATOM 0 HE2 TYR A 50 -12.981 -21.510 -25.968 1.00 64.00 H new ATOM 0 HH TYR A 50 -15.062 -21.688 -25.247 1.00 21.21 H new