USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 332 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 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.85 K(o=-0.85,f=-2.6!) USER MOD Set 2.1: A 17 MET CE :methyl -158:sc= 0 (180deg=-0.887) USER MOD Set 2.2: A 23 SER OG : rot 180:sc= -0.441 USER MOD Set 3.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -109:sc= -2.23 USER MOD Single : A 16 GLN : amide:sc= -13.3! C(o=-13!,f=-18!) USER MOD Single : A 20 MET CE :methyl -133:sc= -0.537 (180deg=-1.98!) USER MOD Single : A 35 THR OG1 : rot 83:sc= 0.24 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -5.72! C(o=-6.7!,f=-5.7!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 123:sc= 0.58 USER MOD Single : A 48 GLN :FLIP amide:sc= -1.11 F(o=-3.6!,f=-1.1) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ASP A 7 28.917 -5.693 2.981 1.00 0.00 N ATOM 75 CA ASP A 7 29.129 -6.466 4.197 1.00 0.00 C ATOM 76 C ASP A 7 30.230 -5.858 5.052 1.00 0.00 C ATOM 77 O ASP A 7 31.089 -5.144 4.554 1.00 0.00 O ATOM 78 CB ASP A 7 29.469 -7.919 3.839 1.00 0.00 C ATOM 79 CG ASP A 7 30.963 -8.193 3.783 1.00 0.00 C ATOM 80 OD1 ASP A 7 31.567 -8.411 4.856 1.00 0.00 O ATOM 81 OD2 ASP A 7 31.526 -8.190 2.670 1.00 0.00 O ATOM 0 HA ASP A 7 28.208 -6.447 4.780 1.00 0.00 H new ATOM 0 HB2 ASP A 7 29.013 -8.583 4.573 1.00 0.00 H new ATOM 0 HB3 ASP A 7 29.026 -8.160 2.873 1.00 0.00 H new ATOM 86 N PRO A 8 30.222 -6.153 6.356 1.00 0.00 N ATOM 87 CA PRO A 8 31.229 -5.655 7.310 1.00 0.00 C ATOM 88 C PRO A 8 32.675 -5.674 6.770 1.00 0.00 C ATOM 89 O PRO A 8 33.571 -5.080 7.373 1.00 0.00 O ATOM 90 CB PRO A 8 31.085 -6.626 8.477 1.00 0.00 C ATOM 91 CG PRO A 8 29.647 -7.027 8.455 1.00 0.00 C ATOM 92 CD PRO A 8 29.228 -7.026 7.006 1.00 0.00 C ATOM 0 HA PRO A 8 31.060 -4.607 7.556 1.00 0.00 H new ATOM 0 HB2 PRO A 8 31.740 -7.489 8.358 1.00 0.00 H new ATOM 0 HB3 PRO A 8 31.351 -6.153 9.422 1.00 0.00 H new ATOM 0 HG2 PRO A 8 29.512 -8.014 8.898 1.00 0.00 H new ATOM 0 HG3 PRO A 8 29.041 -6.331 9.035 1.00 0.00 H new ATOM 0 HD2 PRO A 8 29.241 -8.031 6.585 1.00 0.00 H new ATOM 0 HD3 PRO A 8 28.216 -6.642 6.882 1.00 0.00 H new ATOM 100 N ARG A 9 32.890 -6.325 5.627 1.00 0.00 N ATOM 101 CA ARG A 9 34.208 -6.382 5.004 1.00 0.00 C ATOM 102 C ARG A 9 34.361 -5.262 3.973 1.00 0.00 C ATOM 103 O ARG A 9 35.315 -4.485 4.015 1.00 0.00 O ATOM 104 CB ARG A 9 34.425 -7.738 4.329 1.00 0.00 C ATOM 105 CG ARG A 9 34.692 -8.872 5.302 1.00 0.00 C ATOM 106 CD ARG A 9 34.155 -10.192 4.776 1.00 0.00 C ATOM 107 NE ARG A 9 35.228 -11.115 4.419 1.00 0.00 N ATOM 108 CZ ARG A 9 35.017 -12.333 3.931 1.00 0.00 C ATOM 109 NH1 ARG A 9 33.780 -12.772 3.753 1.00 0.00 N ATOM 110 NH2 ARG A 9 36.045 -13.111 3.619 1.00 0.00 N ATOM 0 H ARG A 9 32.163 -6.822 5.113 1.00 0.00 H new ATOM 0 HA ARG A 9 34.958 -6.252 5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 9 33.545 -7.982 3.734 1.00 0.00 H new ATOM 0 HB3 ARG A 9 35.265 -7.659 3.638 1.00 0.00 H new ATOM 0 HG2 ARG A 9 35.764 -8.958 5.478 1.00 0.00 H new ATOM 0 HG3 ARG A 9 34.229 -8.646 6.262 1.00 0.00 H new ATOM 0 HD2 ARG A 9 33.518 -10.651 5.532 1.00 0.00 H new ATOM 0 HD3 ARG A 9 33.530 -10.007 3.902 1.00 0.00 H new ATOM 0 HE ARG A 9 36.192 -10.809 4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 9 32.988 -12.175 3.991 1.00 0.00 H new ATOM 0 HH12 ARG A 9 33.620 -13.707 3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 9 36.998 -12.775 3.754 1.00 0.00 H new ATOM 0 HH22 ARG A 9 35.882 -14.046 3.245 1.00 0.00 H new ATOM 124 N LEU A 10 33.405 -5.193 3.050 1.00 0.00 N ATOM 125 CA LEU A 10 33.400 -4.188 1.995 1.00 0.00 C ATOM 126 C LEU A 10 32.481 -3.020 2.360 1.00 0.00 C ATOM 127 O LEU A 10 32.492 -1.975 1.715 1.00 0.00 O ATOM 128 CB LEU A 10 32.970 -4.829 0.673 1.00 0.00 C ATOM 129 CG LEU A 10 33.895 -5.944 0.159 1.00 0.00 C ATOM 130 CD1 LEU A 10 34.022 -5.885 -1.356 1.00 0.00 C ATOM 131 CD2 LEU A 10 35.272 -5.856 0.807 1.00 0.00 C ATOM 0 H LEU A 10 32.612 -5.834 3.014 1.00 0.00 H new ATOM 0 HA LEU A 10 34.409 -3.791 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 10 31.967 -5.237 0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.908 -4.050 -0.087 1.00 0.00 H new ATOM 0 HG LEU A 10 33.447 -6.899 0.434 1.00 0.00 H new ATOM 0 HD11 LEU A 10 34.681 -6.683 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.038 -6.008 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 10 34.438 -4.921 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 10 35.906 -6.657 0.425 1.00 0.00 H new ATOM 0 HD22 LEU A 10 35.724 -4.892 0.572 1.00 0.00 H new ATOM 0 HD23 LEU A 10 35.173 -5.956 1.888 1.00 0.00 H new ATOM 143 N ILE A 11 31.718 -3.200 3.428 1.00 0.00 N ATOM 144 CA ILE A 11 30.828 -2.160 3.918 1.00 0.00 C ATOM 145 C ILE A 11 31.641 -1.171 4.729 1.00 0.00 C ATOM 146 O ILE A 11 31.324 0.016 4.813 1.00 0.00 O ATOM 147 CB ILE A 11 29.688 -2.735 4.791 1.00 0.00 C ATOM 148 CG1 ILE A 11 28.449 -1.837 4.708 1.00 0.00 C ATOM 149 CG2 ILE A 11 30.137 -2.909 6.239 1.00 0.00 C ATOM 150 CD1 ILE A 11 28.377 -0.787 5.799 1.00 0.00 C ATOM 0 H ILE A 11 31.698 -4.062 3.974 1.00 0.00 H new ATOM 0 HA ILE A 11 30.365 -1.671 3.061 1.00 0.00 H new ATOM 0 HB ILE A 11 29.428 -3.721 4.405 1.00 0.00 H new ATOM 0 HG12 ILE A 11 28.437 -1.340 3.738 1.00 0.00 H new ATOM 0 HG13 ILE A 11 27.556 -2.461 4.758 1.00 0.00 H new ATOM 0 HG21 ILE A 11 29.315 -3.315 6.829 1.00 0.00 H new ATOM 0 HG22 ILE A 11 30.984 -3.594 6.278 1.00 0.00 H new ATOM 0 HG23 ILE A 11 30.433 -1.943 6.647 1.00 0.00 H new ATOM 0 HD11 ILE A 11 27.473 -0.192 5.672 1.00 0.00 H new ATOM 0 HD12 ILE A 11 28.356 -1.275 6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 11 29.250 -0.138 5.737 1.00 0.00 H new ATOM 162 N GLU A 12 32.708 -1.696 5.305 1.00 0.00 N ATOM 163 CA GLU A 12 33.620 -0.901 6.107 1.00 0.00 C ATOM 164 C GLU A 12 34.755 -0.375 5.237 1.00 0.00 C ATOM 165 O GLU A 12 34.972 0.829 5.140 1.00 0.00 O ATOM 166 CB GLU A 12 34.185 -1.736 7.257 1.00 0.00 C ATOM 167 CG GLU A 12 33.455 -1.529 8.575 1.00 0.00 C ATOM 168 CD GLU A 12 34.263 -0.715 9.567 1.00 0.00 C ATOM 169 OE1 GLU A 12 35.028 0.168 9.127 1.00 0.00 O ATOM 170 OE2 GLU A 12 34.131 -0.961 10.784 1.00 0.00 O ATOM 0 H GLU A 12 32.966 -2.680 5.231 1.00 0.00 H new ATOM 0 HA GLU A 12 33.072 -0.057 6.526 1.00 0.00 H new ATOM 0 HB2 GLU A 12 34.137 -2.791 6.987 1.00 0.00 H new ATOM 0 HB3 GLU A 12 35.238 -1.489 7.392 1.00 0.00 H new ATOM 0 HG2 GLU A 12 32.506 -1.027 8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 12 33.220 -2.499 9.013 1.00 0.00 H new ATOM 177 N SER A 13 35.494 -1.293 4.626 1.00 0.00 N ATOM 178 CA SER A 13 36.631 -0.937 3.784 1.00 0.00 C ATOM 179 C SER A 13 36.220 -0.462 2.390 1.00 0.00 C ATOM 180 O SER A 13 36.763 0.521 1.884 1.00 0.00 O ATOM 181 CB SER A 13 37.565 -2.136 3.650 1.00 0.00 C ATOM 182 OG SER A 13 37.246 -3.135 4.604 1.00 0.00 O ATOM 0 H SER A 13 35.325 -2.296 4.698 1.00 0.00 H new ATOM 0 HA SER A 13 37.136 -0.104 4.273 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.489 -2.550 2.645 1.00 0.00 H new ATOM 0 HB3 SER A 13 38.598 -1.815 3.786 1.00 0.00 H new ATOM 0 HG SER A 13 37.947 -3.170 5.288 1.00 0.00 H new ATOM 188 N LEU A 14 35.288 -1.167 1.756 1.00 0.00 N ATOM 189 CA LEU A 14 34.860 -0.800 0.407 1.00 0.00 C ATOM 190 C LEU A 14 34.024 0.463 0.427 1.00 0.00 C ATOM 191 O LEU A 14 34.440 1.490 -0.104 1.00 0.00 O ATOM 192 CB LEU A 14 34.095 -1.936 -0.269 1.00 0.00 C ATOM 193 CG LEU A 14 34.515 -2.216 -1.711 1.00 0.00 C ATOM 194 CD1 LEU A 14 35.815 -3.005 -1.747 1.00 0.00 C ATOM 195 CD2 LEU A 14 33.415 -2.957 -2.455 1.00 0.00 C ATOM 0 H LEU A 14 34.819 -1.985 2.146 1.00 0.00 H new ATOM 0 HA LEU A 14 35.760 -0.609 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 14 34.228 -2.845 0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 14 33.031 -1.700 -0.254 1.00 0.00 H new ATOM 0 HG LEU A 14 34.682 -1.262 -2.211 1.00 0.00 H new ATOM 0 HD11 LEU A 14 36.097 -3.194 -2.783 1.00 0.00 H new ATOM 0 HD12 LEU A 14 36.602 -2.433 -1.255 1.00 0.00 H new ATOM 0 HD13 LEU A 14 35.679 -3.954 -1.229 1.00 0.00 H new ATOM 0 HD21 LEU A 14 33.733 -3.147 -3.480 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.213 -3.905 -1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.509 -2.351 -2.463 1.00 0.00 H new ATOM 207 N SER A 15 32.850 0.401 1.047 1.00 0.00 N ATOM 208 CA SER A 15 31.995 1.578 1.131 1.00 0.00 C ATOM 209 C SER A 15 32.865 2.784 1.444 1.00 0.00 C ATOM 210 O SER A 15 32.978 3.711 0.645 1.00 0.00 O ATOM 211 CB SER A 15 30.924 1.400 2.208 1.00 0.00 C ATOM 212 OG SER A 15 29.672 1.895 1.767 1.00 0.00 O ATOM 0 H SER A 15 32.474 -0.437 1.491 1.00 0.00 H new ATOM 0 HA SER A 15 31.483 1.724 0.180 1.00 0.00 H new ATOM 0 HB2 SER A 15 30.832 0.344 2.463 1.00 0.00 H new ATOM 0 HB3 SER A 15 31.226 1.922 3.116 1.00 0.00 H new ATOM 0 HG SER A 15 29.003 1.768 2.472 1.00 0.00 H new ATOM 218 N GLN A 16 33.514 2.737 2.600 1.00 0.00 N ATOM 219 CA GLN A 16 34.414 3.802 3.005 1.00 0.00 C ATOM 220 C GLN A 16 35.257 4.223 1.811 1.00 0.00 C ATOM 221 O GLN A 16 35.533 5.401 1.612 1.00 0.00 O ATOM 222 CB GLN A 16 35.311 3.311 4.146 1.00 0.00 C ATOM 223 CG GLN A 16 36.101 4.402 4.850 1.00 0.00 C ATOM 224 CD GLN A 16 36.655 5.456 3.908 1.00 0.00 C ATOM 225 OE1 GLN A 16 36.337 6.639 4.032 1.00 0.00 O ATOM 226 NE2 GLN A 16 37.496 5.037 2.967 1.00 0.00 N ATOM 0 H GLN A 16 33.432 1.973 3.271 1.00 0.00 H new ATOM 0 HA GLN A 16 33.840 4.659 3.357 1.00 0.00 H new ATOM 0 HB2 GLN A 16 34.691 2.798 4.882 1.00 0.00 H new ATOM 0 HB3 GLN A 16 36.010 2.575 3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 16 35.459 4.886 5.586 1.00 0.00 H new ATOM 0 HG3 GLN A 16 36.926 3.946 5.397 1.00 0.00 H new ATOM 0 HE21 GLN A 16 37.733 4.047 2.899 1.00 0.00 H new ATOM 0 HE22 GLN A 16 37.904 5.705 2.313 1.00 0.00 H new ATOM 235 N MET A 17 35.642 3.246 1.001 1.00 0.00 N ATOM 236 CA MET A 17 36.434 3.520 -0.184 1.00 0.00 C ATOM 237 C MET A 17 35.655 4.411 -1.146 1.00 0.00 C ATOM 238 O MET A 17 36.211 5.340 -1.723 1.00 0.00 O ATOM 239 CB MET A 17 36.874 2.206 -0.854 1.00 0.00 C ATOM 240 CG MET A 17 36.084 1.808 -2.096 1.00 0.00 C ATOM 241 SD MET A 17 36.985 2.135 -3.623 1.00 0.00 S ATOM 242 CE MET A 17 35.636 2.464 -4.753 1.00 0.00 C ATOM 0 H MET A 17 35.418 2.261 1.144 1.00 0.00 H new ATOM 0 HA MET A 17 37.337 4.057 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 17 37.926 2.291 -1.125 1.00 0.00 H new ATOM 0 HB3 MET A 17 36.798 1.402 -0.122 1.00 0.00 H new ATOM 0 HG2 MET A 17 35.840 0.747 -2.042 1.00 0.00 H new ATOM 0 HG3 MET A 17 35.140 2.352 -2.112 1.00 0.00 H new ATOM 0 HE1 MET A 17 35.971 2.299 -5.777 1.00 0.00 H new ATOM 0 HE2 MET A 17 34.804 1.796 -4.531 1.00 0.00 H new ATOM 0 HE3 MET A 17 35.311 3.498 -4.640 1.00 0.00 H new ATOM 252 N LEU A 18 34.361 4.130 -1.306 1.00 0.00 N ATOM 253 CA LEU A 18 33.516 4.923 -2.199 1.00 0.00 C ATOM 254 C LEU A 18 32.761 6.006 -1.430 1.00 0.00 C ATOM 255 O LEU A 18 32.911 7.197 -1.701 1.00 0.00 O ATOM 256 CB LEU A 18 32.526 4.020 -2.937 1.00 0.00 C ATOM 257 CG LEU A 18 31.433 4.758 -3.708 1.00 0.00 C ATOM 258 CD1 LEU A 18 32.040 5.827 -4.605 1.00 0.00 C ATOM 259 CD2 LEU A 18 30.606 3.777 -4.525 1.00 0.00 C ATOM 0 H LEU A 18 33.879 3.366 -0.833 1.00 0.00 H new ATOM 0 HA LEU A 18 34.165 5.411 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.080 3.391 -3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.054 3.355 -2.213 1.00 0.00 H new ATOM 0 HG LEU A 18 30.775 5.249 -2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.246 6.342 -5.146 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.588 6.545 -3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.721 5.361 -5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.832 4.318 -5.068 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.252 3.259 -5.234 1.00 0.00 H new ATOM 0 HD23 LEU A 18 30.141 3.050 -3.859 1.00 0.00 H new ATOM 271 N SER A 19 31.936 5.573 -0.482 1.00 0.00 N ATOM 272 CA SER A 19 31.125 6.478 0.336 1.00 0.00 C ATOM 273 C SER A 19 31.923 7.669 0.872 1.00 0.00 C ATOM 274 O SER A 19 31.337 8.663 1.302 1.00 0.00 O ATOM 275 CB SER A 19 30.502 5.711 1.502 1.00 0.00 C ATOM 276 OG SER A 19 29.207 5.241 1.169 1.00 0.00 O ATOM 0 H SER A 19 31.808 4.586 -0.257 1.00 0.00 H new ATOM 0 HA SER A 19 30.345 6.877 -0.312 1.00 0.00 H new ATOM 0 HB2 SER A 19 31.140 4.869 1.770 1.00 0.00 H new ATOM 0 HB3 SER A 19 30.444 6.358 2.377 1.00 0.00 H new ATOM 0 HG SER A 19 28.831 4.752 1.930 1.00 0.00 H new ATOM 282 N MET A 20 33.250 7.588 0.832 1.00 0.00 N ATOM 283 CA MET A 20 34.080 8.690 1.302 1.00 0.00 C ATOM 284 C MET A 20 34.296 9.686 0.172 1.00 0.00 C ATOM 285 O MET A 20 34.505 10.877 0.407 1.00 0.00 O ATOM 286 CB MET A 20 35.414 8.178 1.839 1.00 0.00 C ATOM 287 CG MET A 20 36.106 9.151 2.779 1.00 0.00 C ATOM 288 SD MET A 20 35.331 9.214 4.406 1.00 0.00 S ATOM 289 CE MET A 20 34.281 10.655 4.228 1.00 0.00 C ATOM 0 H MET A 20 33.767 6.781 0.483 1.00 0.00 H new ATOM 0 HA MET A 20 33.567 9.192 2.122 1.00 0.00 H new ATOM 0 HB2 MET A 20 35.248 7.236 2.362 1.00 0.00 H new ATOM 0 HB3 MET A 20 36.076 7.964 1.000 1.00 0.00 H new ATOM 0 HG2 MET A 20 37.151 8.862 2.890 1.00 0.00 H new ATOM 0 HG3 MET A 20 36.095 10.147 2.337 1.00 0.00 H new ATOM 0 HE1 MET A 20 34.399 11.301 5.098 1.00 0.00 H new ATOM 0 HE2 MET A 20 34.564 11.202 3.329 1.00 0.00 H new ATOM 0 HE3 MET A 20 33.241 10.340 4.148 1.00 0.00 H new ATOM 299 N GLY A 21 34.210 9.191 -1.060 1.00 0.00 N ATOM 300 CA GLY A 21 34.363 10.052 -2.215 1.00 0.00 C ATOM 301 C GLY A 21 35.592 9.758 -3.056 1.00 0.00 C ATOM 302 O GLY A 21 35.971 10.579 -3.891 1.00 0.00 O ATOM 0 H GLY A 21 34.037 8.209 -1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 21 33.477 9.959 -2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 21 34.407 11.088 -1.878 1.00 0.00 H new ATOM 306 N PHE A 22 36.214 8.593 -2.873 1.00 0.00 N ATOM 307 CA PHE A 22 37.383 8.243 -3.667 1.00 0.00 C ATOM 308 C PHE A 22 37.304 6.788 -4.094 1.00 0.00 C ATOM 309 O PHE A 22 36.300 6.120 -3.858 1.00 0.00 O ATOM 310 CB PHE A 22 38.680 8.501 -2.898 1.00 0.00 C ATOM 311 CG PHE A 22 38.585 8.229 -1.426 1.00 0.00 C ATOM 312 CD1 PHE A 22 38.820 6.957 -0.928 1.00 0.00 C ATOM 313 CD2 PHE A 22 38.274 9.245 -0.537 1.00 0.00 C ATOM 314 CE1 PHE A 22 38.742 6.704 0.427 1.00 0.00 C ATOM 315 CE2 PHE A 22 38.196 8.997 0.820 1.00 0.00 C ATOM 316 CZ PHE A 22 38.430 7.724 1.302 1.00 0.00 C ATOM 0 H PHE A 22 35.931 7.888 -2.192 1.00 0.00 H new ATOM 0 HA PHE A 22 37.391 8.878 -4.553 1.00 0.00 H new ATOM 0 HB2 PHE A 22 39.470 7.880 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 22 38.977 9.539 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 22 39.067 6.155 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 22 38.090 10.242 -0.909 1.00 0.00 H new ATOM 0 HE1 PHE A 22 38.925 5.708 0.802 1.00 0.00 H new ATOM 0 HE2 PHE A 22 37.952 9.797 1.503 1.00 0.00 H new ATOM 0 HZ PHE A 22 38.369 7.527 2.362 1.00 0.00 H new ATOM 326 N SER A 23 38.351 6.302 -4.740 1.00 0.00 N ATOM 327 CA SER A 23 38.358 4.923 -5.196 1.00 0.00 C ATOM 328 C SER A 23 39.782 4.374 -5.313 1.00 0.00 C ATOM 329 O SER A 23 40.674 4.770 -4.566 1.00 0.00 O ATOM 330 CB SER A 23 37.633 4.819 -6.539 1.00 0.00 C ATOM 331 OG SER A 23 36.376 5.473 -6.493 1.00 0.00 O ATOM 0 H SER A 23 39.195 6.832 -4.958 1.00 0.00 H new ATOM 0 HA SER A 23 37.835 4.318 -4.455 1.00 0.00 H new ATOM 0 HB2 SER A 23 38.248 5.261 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 23 37.491 3.770 -6.799 1.00 0.00 H new ATOM 0 HG SER A 23 35.934 5.393 -7.364 1.00 0.00 H new ATOM 337 N ASP A 24 39.986 3.471 -6.271 1.00 0.00 N ATOM 338 CA ASP A 24 41.304 2.887 -6.494 1.00 0.00 C ATOM 339 C ASP A 24 42.179 3.878 -7.249 1.00 0.00 C ATOM 340 O ASP A 24 41.874 4.250 -8.381 1.00 0.00 O ATOM 341 CB ASP A 24 41.185 1.581 -7.281 1.00 0.00 C ATOM 342 CG ASP A 24 42.529 1.079 -7.770 1.00 0.00 C ATOM 343 OD1 ASP A 24 42.965 1.512 -8.857 1.00 0.00 O ATOM 344 OD2 ASP A 24 43.147 0.256 -7.064 1.00 0.00 O ATOM 0 H ASP A 24 39.259 3.131 -6.901 1.00 0.00 H new ATOM 0 HA ASP A 24 41.761 2.665 -5.530 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.723 0.821 -6.651 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.524 1.733 -8.134 1.00 0.00 H new ATOM 349 N GLU A 25 43.245 4.340 -6.603 1.00 0.00 N ATOM 350 CA GLU A 25 44.122 5.332 -7.220 1.00 0.00 C ATOM 351 C GLU A 25 45.460 4.747 -7.655 1.00 0.00 C ATOM 352 O GLU A 25 46.513 5.208 -7.216 1.00 0.00 O ATOM 353 CB GLU A 25 44.358 6.494 -6.253 1.00 0.00 C ATOM 354 CG GLU A 25 44.986 7.714 -6.907 1.00 0.00 C ATOM 355 CD GLU A 25 46.213 8.207 -6.163 1.00 0.00 C ATOM 356 OE1 GLU A 25 46.743 7.450 -5.324 1.00 0.00 O ATOM 357 OE2 GLU A 25 46.642 9.351 -6.421 1.00 0.00 O ATOM 0 H GLU A 25 43.521 4.049 -5.665 1.00 0.00 H new ATOM 0 HA GLU A 25 43.617 5.687 -8.119 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.407 6.782 -5.805 1.00 0.00 H new ATOM 0 HB3 GLU A 25 45.002 6.155 -5.442 1.00 0.00 H new ATOM 0 HG2 GLU A 25 45.261 7.471 -7.933 1.00 0.00 H new ATOM 0 HG3 GLU A 25 44.249 8.515 -6.956 1.00 0.00 H new ATOM 364 N GLY A 26 45.429 3.742 -8.527 1.00 0.00 N ATOM 365 CA GLY A 26 46.667 3.149 -8.994 1.00 0.00 C ATOM 366 C GLY A 26 46.542 1.666 -9.292 1.00 0.00 C ATOM 367 O GLY A 26 47.475 1.056 -9.815 1.00 0.00 O ATOM 0 H GLY A 26 44.578 3.333 -8.914 1.00 0.00 H new ATOM 0 HA2 GLY A 26 46.994 3.668 -9.895 1.00 0.00 H new ATOM 0 HA3 GLY A 26 47.441 3.298 -8.241 1.00 0.00 H new ATOM 371 N GLY A 27 45.402 1.078 -8.946 1.00 0.00 N ATOM 372 CA GLY A 27 45.209 -0.341 -9.178 1.00 0.00 C ATOM 373 C GLY A 27 45.843 -1.154 -8.074 1.00 0.00 C ATOM 374 O GLY A 27 46.166 -2.329 -8.247 1.00 0.00 O ATOM 0 H GLY A 27 44.612 1.555 -8.511 1.00 0.00 H new ATOM 0 HA2 GLY A 27 44.143 -0.564 -9.234 1.00 0.00 H new ATOM 0 HA3 GLY A 27 45.644 -0.620 -10.138 1.00 0.00 H new ATOM 378 N TRP A 28 46.021 -0.499 -6.937 1.00 0.00 N ATOM 379 CA TRP A 28 46.620 -1.106 -5.767 1.00 0.00 C ATOM 380 C TRP A 28 45.541 -1.627 -4.822 1.00 0.00 C ATOM 381 O TRP A 28 45.748 -2.609 -4.121 1.00 0.00 O ATOM 382 CB TRP A 28 47.481 -0.067 -5.050 1.00 0.00 C ATOM 383 CG TRP A 28 46.741 1.212 -4.829 1.00 0.00 C ATOM 384 CD1 TRP A 28 46.895 2.384 -5.506 1.00 0.00 C ATOM 385 CD2 TRP A 28 45.701 1.431 -3.877 1.00 0.00 C ATOM 386 NE1 TRP A 28 46.006 3.317 -5.029 1.00 0.00 N ATOM 387 CE2 TRP A 28 45.263 2.754 -4.027 1.00 0.00 C ATOM 388 CE3 TRP A 28 45.102 0.630 -2.914 1.00 0.00 C ATOM 389 CZ2 TRP A 28 44.243 3.289 -3.245 1.00 0.00 C ATOM 390 CZ3 TRP A 28 44.093 1.153 -2.140 1.00 0.00 C ATOM 391 CH2 TRP A 28 43.671 2.471 -2.305 1.00 0.00 C ATOM 0 H TRP A 28 45.751 0.475 -6.803 1.00 0.00 H new ATOM 0 HA TRP A 28 47.239 -1.948 -6.078 1.00 0.00 H new ATOM 0 HB2 TRP A 28 47.809 -0.467 -4.091 1.00 0.00 H new ATOM 0 HB3 TRP A 28 48.378 0.129 -5.637 1.00 0.00 H new ATOM 0 HD1 TRP A 28 47.609 2.554 -6.299 1.00 0.00 H new ATOM 0 HE1 TRP A 28 45.915 4.275 -5.367 1.00 0.00 H new ATOM 0 HE3 TRP A 28 45.425 -0.391 -2.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 43.915 4.310 -3.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 43.620 0.533 -1.393 1.00 0.00 H new ATOM 0 HH2 TRP A 28 42.878 2.855 -1.680 1.00 0.00 H new ATOM 402 N LEU A 29 44.390 -0.949 -4.800 1.00 0.00 N ATOM 403 CA LEU A 29 43.293 -1.346 -3.918 1.00 0.00 C ATOM 404 C LEU A 29 43.158 -2.859 -3.903 1.00 0.00 C ATOM 405 O LEU A 29 43.437 -3.499 -2.889 1.00 0.00 O ATOM 406 CB LEU A 29 41.985 -0.665 -4.332 1.00 0.00 C ATOM 407 CG LEU A 29 40.795 -0.938 -3.408 1.00 0.00 C ATOM 408 CD1 LEU A 29 40.312 0.354 -2.767 1.00 0.00 C ATOM 409 CD2 LEU A 29 39.665 -1.609 -4.173 1.00 0.00 C ATOM 0 H LEU A 29 44.196 -0.131 -5.377 1.00 0.00 H new ATOM 0 HA LEU A 29 43.519 -1.017 -2.904 1.00 0.00 H new ATOM 0 HB2 LEU A 29 42.151 0.411 -4.378 1.00 0.00 H new ATOM 0 HB3 LEU A 29 41.726 -0.990 -5.340 1.00 0.00 H new ATOM 0 HG LEU A 29 41.122 -1.614 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 29 39.466 0.142 -2.113 1.00 0.00 H new ATOM 0 HD12 LEU A 29 41.120 0.795 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 29 40.004 1.053 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 29 38.829 -1.794 -3.499 1.00 0.00 H new ATOM 0 HD22 LEU A 29 39.339 -0.959 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 29 40.016 -2.555 -4.585 1.00 0.00 H new ATOM 421 N THR A 30 42.755 -3.434 -5.028 1.00 0.00 N ATOM 422 CA THR A 30 42.622 -4.882 -5.122 1.00 0.00 C ATOM 423 C THR A 30 43.761 -5.561 -4.363 1.00 0.00 C ATOM 424 O THR A 30 43.611 -6.674 -3.858 1.00 0.00 O ATOM 425 CB THR A 30 42.627 -5.321 -6.587 1.00 0.00 C ATOM 426 OG1 THR A 30 43.170 -6.623 -6.716 1.00 0.00 O ATOM 427 CG2 THR A 30 43.422 -4.399 -7.487 1.00 0.00 C ATOM 0 H THR A 30 42.517 -2.927 -5.880 1.00 0.00 H new ATOM 0 HA THR A 30 41.673 -5.178 -4.674 1.00 0.00 H new ATOM 0 HB THR A 30 41.584 -5.294 -6.901 1.00 0.00 H new ATOM 0 HG1 THR A 30 43.164 -6.888 -7.659 1.00 0.00 H new ATOM 0 HG21 THR A 30 43.384 -4.769 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 30 42.997 -3.396 -7.447 1.00 0.00 H new ATOM 0 HG23 THR A 30 44.458 -4.367 -7.151 1.00 0.00 H new ATOM 435 N ARG A 31 44.899 -4.874 -4.286 1.00 0.00 N ATOM 436 CA ARG A 31 46.076 -5.385 -3.589 1.00 0.00 C ATOM 437 C ARG A 31 46.128 -4.883 -2.141 1.00 0.00 C ATOM 438 O ARG A 31 46.178 -5.676 -1.201 1.00 0.00 O ATOM 439 CB ARG A 31 47.338 -4.948 -4.334 1.00 0.00 C ATOM 440 CG ARG A 31 47.096 -4.631 -5.801 1.00 0.00 C ATOM 441 CD ARG A 31 48.391 -4.649 -6.599 1.00 0.00 C ATOM 442 NE ARG A 31 49.094 -5.923 -6.478 1.00 0.00 N ATOM 443 CZ ARG A 31 50.132 -6.268 -7.232 1.00 0.00 C ATOM 444 NH1 ARG A 31 50.585 -5.437 -8.162 1.00 0.00 N ATOM 445 NH2 ARG A 31 50.719 -7.444 -7.057 1.00 0.00 N ATOM 0 H ARG A 31 45.030 -3.952 -4.703 1.00 0.00 H new ATOM 0 HA ARG A 31 46.016 -6.473 -3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 31 47.753 -4.068 -3.844 1.00 0.00 H new ATOM 0 HB3 ARG A 31 48.086 -5.737 -4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 31 46.399 -5.357 -6.221 1.00 0.00 H new ATOM 0 HG3 ARG A 31 46.627 -3.651 -5.890 1.00 0.00 H new ATOM 0 HD2 ARG A 31 48.172 -4.455 -7.649 1.00 0.00 H new ATOM 0 HD3 ARG A 31 49.040 -3.844 -6.255 1.00 0.00 H new ATOM 0 HE ARG A 31 48.770 -6.586 -5.774 1.00 0.00 H new ATOM 0 HH11 ARG A 31 50.136 -4.531 -8.299 1.00 0.00 H new ATOM 0 HH12 ARG A 31 51.382 -5.704 -8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 31 50.374 -8.085 -6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 31 51.516 -7.708 -7.637 1.00 0.00 H new ATOM 459 N LEU A 32 46.124 -3.561 -1.977 1.00 0.00 N ATOM 460 CA LEU A 32 46.178 -2.929 -0.659 1.00 0.00 C ATOM 461 C LEU A 32 45.191 -3.565 0.324 1.00 0.00 C ATOM 462 O LEU A 32 45.590 -4.268 1.253 1.00 0.00 O ATOM 463 CB LEU A 32 45.883 -1.435 -0.821 1.00 0.00 C ATOM 464 CG LEU A 32 45.989 -0.568 0.435 1.00 0.00 C ATOM 465 CD1 LEU A 32 45.038 -1.054 1.516 1.00 0.00 C ATOM 466 CD2 LEU A 32 47.421 -0.535 0.939 1.00 0.00 C ATOM 0 H LEU A 32 46.083 -2.899 -2.752 1.00 0.00 H new ATOM 0 HA LEU A 32 47.175 -3.075 -0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 32 46.567 -1.033 -1.569 1.00 0.00 H new ATOM 0 HB3 LEU A 32 44.875 -1.330 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 32 45.697 0.449 0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 32 45.134 -0.420 2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 32 44.014 -1.009 1.147 1.00 0.00 H new ATOM 0 HD13 LEU A 32 45.283 -2.083 1.781 1.00 0.00 H new ATOM 0 HD21 LEU A 32 47.478 0.086 1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 32 47.746 -1.547 1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.069 -0.120 0.167 1.00 0.00 H new ATOM 478 N LEU A 33 43.906 -3.299 0.121 1.00 0.00 N ATOM 479 CA LEU A 33 42.859 -3.827 0.995 1.00 0.00 C ATOM 480 C LEU A 33 42.993 -5.337 1.199 1.00 0.00 C ATOM 481 O LEU A 33 43.295 -5.805 2.296 1.00 0.00 O ATOM 482 CB LEU A 33 41.480 -3.500 0.417 1.00 0.00 C ATOM 483 CG LEU A 33 40.802 -2.268 1.021 1.00 0.00 C ATOM 484 CD1 LEU A 33 41.462 -0.994 0.517 1.00 0.00 C ATOM 485 CD2 LEU A 33 39.316 -2.266 0.695 1.00 0.00 C ATOM 0 H LEU A 33 43.561 -2.719 -0.644 1.00 0.00 H new ATOM 0 HA LEU A 33 42.972 -3.350 1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 33 41.579 -3.351 -0.658 1.00 0.00 H new ATOM 0 HB3 LEU A 33 40.829 -4.362 0.561 1.00 0.00 H new ATOM 0 HG LEU A 33 40.917 -2.307 2.104 1.00 0.00 H new ATOM 0 HD11 LEU A 33 40.966 -0.129 0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 33 42.514 -0.993 0.801 1.00 0.00 H new ATOM 0 HD13 LEU A 33 41.379 -0.946 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 33 38.849 -1.383 1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 33 39.181 -2.250 -0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 33 38.852 -3.163 1.106 1.00 0.00 H new ATOM 497 N GLN A 34 42.749 -6.085 0.133 1.00 0.00 N ATOM 498 CA GLN A 34 42.813 -7.548 0.157 1.00 0.00 C ATOM 499 C GLN A 34 43.897 -8.094 1.092 1.00 0.00 C ATOM 500 O GLN A 34 43.765 -9.201 1.613 1.00 0.00 O ATOM 501 CB GLN A 34 43.047 -8.060 -1.256 1.00 0.00 C ATOM 502 CG GLN A 34 41.814 -8.684 -1.889 1.00 0.00 C ATOM 503 CD GLN A 34 40.963 -7.674 -2.634 1.00 0.00 C ATOM 504 OE1 GLN A 34 41.217 -7.372 -3.799 1.00 0.00 O ATOM 505 NE2 GLN A 34 39.944 -7.147 -1.964 1.00 0.00 N ATOM 0 H GLN A 34 42.500 -5.698 -0.777 1.00 0.00 H new ATOM 0 HA GLN A 34 41.860 -7.905 0.548 1.00 0.00 H new ATOM 0 HB2 GLN A 34 43.388 -7.234 -1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 34 43.849 -8.798 -1.238 1.00 0.00 H new ATOM 0 HG2 GLN A 34 42.123 -9.471 -2.577 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.213 -9.158 -1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.769 -7.426 -0.999 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.336 -6.463 -2.415 1.00 0.00 H new ATOM 514 N THR A 35 44.957 -7.325 1.313 1.00 0.00 N ATOM 515 CA THR A 35 46.031 -7.774 2.200 1.00 0.00 C ATOM 516 C THR A 35 45.641 -7.527 3.654 1.00 0.00 C ATOM 517 O THR A 35 45.459 -8.464 4.431 1.00 0.00 O ATOM 518 CB THR A 35 47.338 -7.047 1.873 1.00 0.00 C ATOM 519 OG1 THR A 35 47.861 -7.490 0.634 1.00 0.00 O ATOM 520 CG2 THR A 35 48.412 -7.242 2.921 1.00 0.00 C ATOM 0 H THR A 35 45.098 -6.403 0.900 1.00 0.00 H new ATOM 0 HA THR A 35 46.185 -8.842 2.049 1.00 0.00 H new ATOM 0 HB THR A 35 47.078 -5.989 1.837 1.00 0.00 H new ATOM 0 HG1 THR A 35 47.425 -7.005 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 35 49.311 -6.700 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 35 48.058 -6.863 3.880 1.00 0.00 H new ATOM 0 HG23 THR A 35 48.642 -8.303 3.013 1.00 0.00 H new ATOM 528 N LYS A 36 45.521 -6.257 4.005 1.00 0.00 N ATOM 529 CA LYS A 36 45.156 -5.850 5.363 1.00 0.00 C ATOM 530 C LYS A 36 43.670 -6.094 5.655 1.00 0.00 C ATOM 531 O LYS A 36 43.021 -5.273 6.300 1.00 0.00 O ATOM 532 CB LYS A 36 45.493 -4.373 5.576 1.00 0.00 C ATOM 533 CG LYS A 36 46.977 -4.066 5.454 1.00 0.00 C ATOM 534 CD LYS A 36 47.285 -3.304 4.174 1.00 0.00 C ATOM 535 CE LYS A 36 48.752 -2.920 4.094 1.00 0.00 C ATOM 536 NZ LYS A 36 48.982 -1.515 4.529 1.00 0.00 N ATOM 0 H LYS A 36 45.672 -5.478 3.364 1.00 0.00 H new ATOM 0 HA LYS A 36 45.734 -6.462 6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 36 44.945 -3.775 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 36 45.147 -4.068 6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 36 47.300 -3.480 6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 36 47.545 -4.996 5.470 1.00 0.00 H new ATOM 0 HD2 LYS A 36 47.021 -3.917 3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 36 46.670 -2.406 4.127 1.00 0.00 H new ATOM 0 HE2 LYS A 36 49.338 -3.594 4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 36 49.105 -3.046 3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 49.995 -1.292 4.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 48.443 -0.870 3.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 48.669 -1.401 5.514 1.00 0.00 H new ATOM 550 N ASN A 37 43.129 -7.218 5.177 1.00 0.00 N ATOM 551 CA ASN A 37 41.723 -7.537 5.394 1.00 0.00 C ATOM 552 C ASN A 37 40.854 -6.335 5.051 1.00 0.00 C ATOM 553 O ASN A 37 40.024 -5.901 5.850 1.00 0.00 O ATOM 554 CB ASN A 37 41.488 -7.967 6.845 1.00 0.00 C ATOM 555 CG ASN A 37 41.658 -6.824 7.825 1.00 0.00 C ATOM 556 OD1 ASN A 37 42.877 -6.651 8.325 1.00 0.00 O flip ATOM 557 ND2 ASN A 37 40.707 -6.105 8.130 1.00 0.00 N flip ATOM 0 H ASN A 37 43.644 -7.916 4.640 1.00 0.00 H new ATOM 0 HA ASN A 37 41.450 -8.366 4.741 1.00 0.00 H new ATOM 0 HB2 ASN A 37 40.482 -8.376 6.941 1.00 0.00 H new ATOM 0 HB3 ASN A 37 42.183 -8.767 7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 37 39.788 -6.274 7.721 1.00 0.00 H new ATOM 0 HD22 ASN A 37 40.838 -5.340 8.791 1.00 0.00 H new ATOM 564 N TYR A 38 41.071 -5.793 3.860 1.00 0.00 N ATOM 565 CA TYR A 38 40.329 -4.630 3.406 1.00 0.00 C ATOM 566 C TYR A 38 40.460 -3.498 4.416 1.00 0.00 C ATOM 567 O TYR A 38 39.495 -3.137 5.082 1.00 0.00 O ATOM 568 CB TYR A 38 38.853 -4.974 3.204 1.00 0.00 C ATOM 569 CG TYR A 38 38.615 -6.321 2.556 1.00 0.00 C ATOM 570 CD1 TYR A 38 39.638 -6.993 1.895 1.00 0.00 C ATOM 571 CD2 TYR A 38 37.362 -6.920 2.605 1.00 0.00 C ATOM 572 CE1 TYR A 38 39.415 -8.223 1.304 1.00 0.00 C ATOM 573 CE2 TYR A 38 37.134 -8.148 2.015 1.00 0.00 C ATOM 574 CZ TYR A 38 38.165 -8.795 1.366 1.00 0.00 C ATOM 575 OH TYR A 38 37.941 -10.019 0.777 1.00 0.00 O ATOM 0 H TYR A 38 41.757 -6.143 3.191 1.00 0.00 H new ATOM 0 HA TYR A 38 40.746 -4.310 2.451 1.00 0.00 H new ATOM 0 HB2 TYR A 38 38.351 -4.954 4.171 1.00 0.00 H new ATOM 0 HB3 TYR A 38 38.392 -4.201 2.590 1.00 0.00 H new ATOM 0 HD1 TYR A 38 40.621 -6.548 1.843 1.00 0.00 H new ATOM 0 HD2 TYR A 38 36.553 -6.417 3.113 1.00 0.00 H new ATOM 0 HE1 TYR A 38 40.219 -8.733 0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.154 -8.599 2.062 1.00 0.00 H new ATOM 0 HH TYR A 38 37.007 -10.281 0.913 1.00 0.00 H new ATOM 585 N ASP A 39 41.664 -2.957 4.549 1.00 0.00 N ATOM 586 CA ASP A 39 41.899 -1.880 5.504 1.00 0.00 C ATOM 587 C ASP A 39 42.013 -0.532 4.794 1.00 0.00 C ATOM 588 O ASP A 39 42.970 -0.290 4.059 1.00 0.00 O ATOM 589 CB ASP A 39 43.163 -2.174 6.333 1.00 0.00 C ATOM 590 CG ASP A 39 44.382 -1.379 5.891 1.00 0.00 C ATOM 591 OD1 ASP A 39 44.847 -1.591 4.750 1.00 0.00 O ATOM 592 OD2 ASP A 39 44.869 -0.549 6.685 1.00 0.00 O ATOM 0 H ASP A 39 42.485 -3.241 4.015 1.00 0.00 H new ATOM 0 HA ASP A 39 41.045 -1.825 6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 39 42.958 -1.956 7.381 1.00 0.00 H new ATOM 0 HB3 ASP A 39 43.391 -3.238 6.267 1.00 0.00 H new ATOM 597 N ILE A 40 41.039 0.347 5.018 1.00 0.00 N ATOM 598 CA ILE A 40 41.061 1.655 4.402 1.00 0.00 C ATOM 599 C ILE A 40 42.051 2.517 5.139 1.00 0.00 C ATOM 600 O ILE A 40 42.581 3.490 4.602 1.00 0.00 O ATOM 601 CB ILE A 40 39.678 2.334 4.423 1.00 0.00 C ATOM 602 CG1 ILE A 40 39.207 2.543 5.871 1.00 0.00 C ATOM 603 CG2 ILE A 40 38.675 1.517 3.621 1.00 0.00 C ATOM 604 CD1 ILE A 40 38.116 1.592 6.318 1.00 0.00 C ATOM 0 H ILE A 40 40.233 0.172 5.618 1.00 0.00 H new ATOM 0 HA ILE A 40 41.348 1.533 3.358 1.00 0.00 H new ATOM 0 HB ILE A 40 39.757 3.315 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 40 40.062 2.434 6.538 1.00 0.00 H new ATOM 0 HG13 ILE A 40 38.847 3.566 5.979 1.00 0.00 H new ATOM 0 HG21 ILE A 40 37.703 2.009 3.645 1.00 0.00 H new ATOM 0 HG22 ILE A 40 39.015 1.435 2.589 1.00 0.00 H new ATOM 0 HG23 ILE A 40 38.588 0.521 4.054 1.00 0.00 H new ATOM 0 HD11 ILE A 40 37.844 1.810 7.351 1.00 0.00 H new ATOM 0 HD12 ILE A 40 37.242 1.715 5.679 1.00 0.00 H new ATOM 0 HD13 ILE A 40 38.476 0.566 6.246 1.00 0.00 H new ATOM 616 N GLY A 41 42.295 2.142 6.389 1.00 0.00 N ATOM 617 CA GLY A 41 43.223 2.873 7.200 1.00 0.00 C ATOM 618 C GLY A 41 44.408 3.344 6.394 1.00 0.00 C ATOM 619 O GLY A 41 44.815 4.504 6.469 1.00 0.00 O ATOM 0 H GLY A 41 41.861 1.341 6.848 1.00 0.00 H new ATOM 0 HA2 GLY A 41 42.721 3.731 7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 41 43.567 2.243 8.020 1.00 0.00 H new ATOM 623 N ALA A 42 44.947 2.427 5.610 1.00 0.00 N ATOM 624 CA ALA A 42 46.088 2.714 4.754 1.00 0.00 C ATOM 625 C ALA A 42 45.632 3.047 3.343 1.00 0.00 C ATOM 626 O ALA A 42 46.296 3.791 2.620 1.00 0.00 O ATOM 627 CB ALA A 42 47.051 1.536 4.742 1.00 0.00 C ATOM 0 H ALA A 42 44.609 1.467 5.548 1.00 0.00 H new ATOM 0 HA ALA A 42 46.609 3.583 5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 42 47.899 1.766 4.097 1.00 0.00 H new ATOM 0 HB2 ALA A 42 47.406 1.346 5.755 1.00 0.00 H new ATOM 0 HB3 ALA A 42 46.538 0.651 4.365 1.00 0.00 H new ATOM 633 N ALA A 43 44.488 2.500 2.964 1.00 0.00 N ATOM 634 CA ALA A 43 43.929 2.746 1.642 1.00 0.00 C ATOM 635 C ALA A 43 43.761 4.241 1.415 1.00 0.00 C ATOM 636 O ALA A 43 43.993 4.745 0.317 1.00 0.00 O ATOM 637 CB ALA A 43 42.597 2.030 1.480 1.00 0.00 C ATOM 0 H ALA A 43 43.928 1.883 3.552 1.00 0.00 H new ATOM 0 HA ALA A 43 44.619 2.353 0.895 1.00 0.00 H new ATOM 0 HB1 ALA A 43 42.197 2.227 0.486 1.00 0.00 H new ATOM 0 HB2 ALA A 43 42.743 0.957 1.607 1.00 0.00 H new ATOM 0 HB3 ALA A 43 41.896 2.392 2.232 1.00 0.00 H new ATOM 643 N LEU A 44 43.376 4.946 2.472 1.00 0.00 N ATOM 644 CA LEU A 44 43.197 6.389 2.399 1.00 0.00 C ATOM 645 C LEU A 44 44.520 7.056 2.043 1.00 0.00 C ATOM 646 O LEU A 44 44.640 7.721 1.015 1.00 0.00 O ATOM 647 CB LEU A 44 42.673 6.932 3.729 1.00 0.00 C ATOM 648 CG LEU A 44 41.150 6.985 3.850 1.00 0.00 C ATOM 649 CD1 LEU A 44 40.537 5.654 3.444 1.00 0.00 C ATOM 650 CD2 LEU A 44 40.742 7.353 5.268 1.00 0.00 C ATOM 0 H LEU A 44 43.182 4.542 3.388 1.00 0.00 H new ATOM 0 HA LEU A 44 42.464 6.613 1.624 1.00 0.00 H new ATOM 0 HB2 LEU A 44 43.065 6.314 4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 44 43.069 7.937 3.875 1.00 0.00 H new ATOM 0 HG LEU A 44 40.776 7.754 3.175 1.00 0.00 H new ATOM 0 HD11 LEU A 44 39.452 5.710 3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 44 40.802 5.431 2.410 1.00 0.00 H new ATOM 0 HD13 LEU A 44 40.916 4.865 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 44 39.655 7.386 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 44 41.127 6.606 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 44 41.152 8.330 5.522 1.00 0.00 H new ATOM 662 N ASP A 45 45.513 6.868 2.904 1.00 0.00 N ATOM 663 CA ASP A 45 46.831 7.445 2.683 1.00 0.00 C ATOM 664 C ASP A 45 47.258 7.286 1.224 1.00 0.00 C ATOM 665 O ASP A 45 48.062 8.064 0.717 1.00 0.00 O ATOM 666 CB ASP A 45 47.858 6.782 3.605 1.00 0.00 C ATOM 667 CG ASP A 45 49.284 6.938 3.108 1.00 0.00 C ATOM 668 OD1 ASP A 45 49.722 6.099 2.293 1.00 0.00 O ATOM 669 OD2 ASP A 45 49.959 7.898 3.534 1.00 0.00 O ATOM 0 H ASP A 45 45.430 6.321 3.761 1.00 0.00 H new ATOM 0 HA ASP A 45 46.780 8.510 2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 45 47.777 7.215 4.602 1.00 0.00 H new ATOM 0 HB3 ASP A 45 47.625 5.721 3.698 1.00 0.00 H new ATOM 674 N THR A 46 46.727 6.263 0.561 1.00 0.00 N ATOM 675 CA THR A 46 47.072 5.994 -0.833 1.00 0.00 C ATOM 676 C THR A 46 46.061 6.596 -1.813 1.00 0.00 C ATOM 677 O THR A 46 46.448 7.170 -2.831 1.00 0.00 O ATOM 678 CB THR A 46 47.185 4.487 -1.068 1.00 0.00 C ATOM 679 OG1 THR A 46 45.923 3.859 -0.924 1.00 0.00 O ATOM 680 CG2 THR A 46 48.148 3.805 -0.122 1.00 0.00 C ATOM 0 H THR A 46 46.058 5.608 0.964 1.00 0.00 H new ATOM 0 HA THR A 46 48.034 6.471 -1.021 1.00 0.00 H new ATOM 0 HB THR A 46 47.563 4.382 -2.085 1.00 0.00 H new ATOM 0 HG1 THR A 46 45.702 3.376 -1.747 1.00 0.00 H new ATOM 0 HG21 THR A 46 48.181 2.738 -0.343 1.00 0.00 H new ATOM 0 HG22 THR A 46 49.143 4.232 -0.246 1.00 0.00 H new ATOM 0 HG23 THR A 46 47.815 3.953 0.905 1.00 0.00 H new ATOM 688 N ILE A 47 44.769 6.444 -1.526 1.00 0.00 N ATOM 689 CA ILE A 47 43.736 6.959 -2.424 1.00 0.00 C ATOM 690 C ILE A 47 43.801 8.475 -2.547 1.00 0.00 C ATOM 691 O ILE A 47 43.554 9.022 -3.621 1.00 0.00 O ATOM 692 CB ILE A 47 42.317 6.551 -1.974 1.00 0.00 C ATOM 693 CG1 ILE A 47 41.999 7.137 -0.597 1.00 0.00 C ATOM 694 CG2 ILE A 47 42.194 5.038 -1.952 1.00 0.00 C ATOM 695 CD1 ILE A 47 41.284 8.470 -0.651 1.00 0.00 C ATOM 0 H ILE A 47 44.416 5.976 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 47 43.937 6.511 -3.397 1.00 0.00 H new ATOM 0 HB ILE A 47 41.596 6.951 -2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 47 41.384 6.427 -0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 47 42.928 7.256 -0.040 1.00 0.00 H new ATOM 0 HG21 ILE A 47 41.190 4.759 -1.633 1.00 0.00 H new ATOM 0 HG22 ILE A 47 42.381 4.643 -2.951 1.00 0.00 H new ATOM 0 HG23 ILE A 47 42.923 4.624 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 47 41.093 8.822 0.363 1.00 0.00 H new ATOM 0 HD12 ILE A 47 41.906 9.195 -1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 47 40.338 8.354 -1.179 1.00 0.00 H new ATOM 707 N GLN A 48 44.133 9.156 -1.457 1.00 0.00 N ATOM 708 CA GLN A 48 44.222 10.611 -1.487 1.00 0.00 C ATOM 709 C GLN A 48 44.656 11.176 -0.139 1.00 0.00 C ATOM 710 O GLN A 48 44.184 12.234 0.276 1.00 0.00 O ATOM 711 CB GLN A 48 42.874 11.210 -1.896 1.00 0.00 C ATOM 712 CG GLN A 48 42.822 11.650 -3.351 1.00 0.00 C ATOM 713 CD GLN A 48 41.556 11.196 -4.055 1.00 0.00 C ATOM 714 OE1 GLN A 48 41.193 9.932 -3.863 1.00 0.00 O flip ATOM 715 NE2 GLN A 48 40.914 11.970 -4.763 1.00 0.00 N flip ATOM 0 H GLN A 48 44.342 8.732 -0.553 1.00 0.00 H new ATOM 0 HA GLN A 48 44.979 10.883 -2.222 1.00 0.00 H new ATOM 0 HB2 GLN A 48 42.090 10.474 -1.719 1.00 0.00 H new ATOM 0 HB3 GLN A 48 42.657 12.067 -1.258 1.00 0.00 H new ATOM 0 HG2 GLN A 48 42.891 12.737 -3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 48 43.689 11.252 -3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 48 41.229 12.933 -4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 48 40.066 11.649 -5.231 1.00 0.00 H new ATOM 724 N TYR A 49 45.561 10.478 0.540 1.00 0.00 N ATOM 725 CA TYR A 49 46.055 10.929 1.834 1.00 0.00 C ATOM 726 C TYR A 49 47.539 10.601 1.981 1.00 0.00 C ATOM 727 O TYR A 49 48.042 10.435 3.093 1.00 0.00 O ATOM 728 CB TYR A 49 45.260 10.278 2.967 1.00 0.00 C ATOM 729 CG TYR A 49 44.086 11.107 3.435 1.00 0.00 C ATOM 730 CD1 TYR A 49 44.267 12.171 4.311 1.00 0.00 C ATOM 731 CD2 TYR A 49 42.798 10.827 3.000 1.00 0.00 C ATOM 732 CE1 TYR A 49 43.195 12.932 4.738 1.00 0.00 C ATOM 733 CE2 TYR A 49 41.721 11.584 3.422 1.00 0.00 C ATOM 734 CZ TYR A 49 41.925 12.635 4.291 1.00 0.00 C ATOM 735 OH TYR A 49 40.855 13.391 4.714 1.00 0.00 O ATOM 0 H TYR A 49 45.966 9.600 0.216 1.00 0.00 H new ATOM 0 HA TYR A 49 45.926 12.010 1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 49 44.898 9.306 2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 49 45.926 10.098 3.811 1.00 0.00 H new ATOM 0 HD1 TYR A 49 45.260 12.407 4.663 1.00 0.00 H new ATOM 0 HD2 TYR A 49 42.634 10.004 2.320 1.00 0.00 H new ATOM 0 HE1 TYR A 49 43.352 13.756 5.419 1.00 0.00 H new ATOM 0 HE2 TYR A 49 40.725 11.353 3.073 1.00 0.00 H new ATOM 0 HH TYR A 49 40.032 13.051 4.305 1.00 0.00 H new