USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -162:sc= -0.0852 (180deg=-0.427) USER MOD Single : A 4 SER OG : rot -17:sc= 0.808 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.402 K(o=-0.4,f=-4.2!) USER MOD Single : A 17 GLN : amide:sc= -0.0659 X(o=-0.066,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.995 K(o=-1,f=-2.2!) USER MOD Single : A 21 SER OG : rot -27:sc= 0.741 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot -58:sc= -1.38! USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -26.123 16.297 -3.321 1.00 0.00 N ATOM 2 CA ALA A 1 -27.568 16.211 -2.988 1.00 0.00 C ATOM 3 C ALA A 1 -27.941 14.806 -2.529 1.00 0.00 C ATOM 4 O ALA A 1 -28.484 14.621 -1.440 1.00 0.00 O ATOM 5 CB ALA A 1 -28.411 16.616 -4.187 1.00 0.00 C ATOM 0 H1 ALA A 1 -25.895 17.263 -3.631 1.00 0.00 H new ATOM 0 H2 ALA A 1 -25.558 16.060 -2.480 1.00 0.00 H new ATOM 0 H3 ALA A 1 -25.903 15.627 -4.086 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.768 16.900 -2.167 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -29.468 16.548 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -28.172 17.641 -4.470 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.199 15.950 -5.023 1.00 0.00 H new ATOM 11 N ASP A 2 -27.646 13.817 -3.367 1.00 0.00 N ATOM 12 CA ASP A 2 -27.950 12.427 -3.047 1.00 0.00 C ATOM 13 C ASP A 2 -26.904 11.845 -2.101 1.00 0.00 C ATOM 14 O ASP A 2 -25.738 12.236 -2.134 1.00 0.00 O ATOM 15 CB ASP A 2 -28.022 11.590 -4.326 1.00 0.00 C ATOM 16 CG ASP A 2 -26.720 11.610 -5.103 1.00 0.00 C ATOM 17 OD1 ASP A 2 -26.287 12.710 -5.508 1.00 0.00 O ATOM 18 OD2 ASP A 2 -26.135 10.527 -5.308 1.00 0.00 O ATOM 0 H ASP A 2 -27.197 13.953 -4.273 1.00 0.00 H new ATOM 0 HA ASP A 2 -28.919 12.399 -2.549 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -28.274 10.561 -4.070 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -28.826 11.967 -4.959 1.00 0.00 H new ATOM 23 N LYS A 3 -27.332 10.909 -1.261 1.00 0.00 N ATOM 24 CA LYS A 3 -26.434 10.271 -0.304 1.00 0.00 C ATOM 25 C LYS A 3 -26.892 8.860 0.034 1.00 0.00 C ATOM 26 O LYS A 3 -28.083 8.552 -0.013 1.00 0.00 O ATOM 27 CB LYS A 3 -26.333 11.106 0.973 1.00 0.00 C ATOM 28 CG LYS A 3 -25.248 12.164 0.914 1.00 0.00 C ATOM 29 CD LYS A 3 -23.868 11.528 0.882 1.00 0.00 C ATOM 30 CE LYS A 3 -23.538 10.850 2.202 1.00 0.00 C ATOM 31 NZ LYS A 3 -23.560 11.810 3.340 1.00 0.00 N ATOM 0 H LYS A 3 -28.295 10.575 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 3 -25.450 10.206 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -27.292 11.589 1.160 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -26.140 10.444 1.817 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -25.387 12.784 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -25.329 12.822 1.779 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -23.821 10.797 0.074 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -23.119 12.290 0.666 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -24.254 10.050 2.388 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -22.553 10.387 2.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -23.047 11.403 4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -23.103 12.699 3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -24.545 12.000 3.615 1.00 0.00 H new ATOM 45 N SER A 4 -25.934 8.006 0.377 1.00 0.00 N ATOM 46 CA SER A 4 -26.237 6.627 0.727 1.00 0.00 C ATOM 47 C SER A 4 -25.123 6.016 1.572 1.00 0.00 C ATOM 48 O SER A 4 -25.320 5.711 2.748 1.00 0.00 O ATOM 49 CB SER A 4 -26.453 5.792 -0.536 1.00 0.00 C ATOM 50 OG SER A 4 -27.525 6.304 -1.309 1.00 0.00 O ATOM 0 H SER A 4 -24.943 8.246 0.420 1.00 0.00 H new ATOM 0 HA SER A 4 -27.154 6.625 1.317 1.00 0.00 H new ATOM 0 HB2 SER A 4 -25.541 5.786 -1.132 1.00 0.00 H new ATOM 0 HB3 SER A 4 -26.660 4.758 -0.261 1.00 0.00 H new ATOM 0 HG SER A 4 -28.070 6.903 -0.757 1.00 0.00 H new ATOM 56 N ASP A 5 -23.954 5.837 0.965 1.00 0.00 N ATOM 57 CA ASP A 5 -22.813 5.257 1.666 1.00 0.00 C ATOM 58 C ASP A 5 -21.507 5.589 0.949 1.00 0.00 C ATOM 59 O ASP A 5 -20.592 4.767 0.888 1.00 0.00 O ATOM 60 CB ASP A 5 -22.985 3.741 1.783 1.00 0.00 C ATOM 61 CG ASP A 5 -21.867 3.085 2.570 1.00 0.00 C ATOM 62 OD1 ASP A 5 -21.670 3.459 3.745 1.00 0.00 O ATOM 63 OD2 ASP A 5 -21.192 2.195 2.012 1.00 0.00 O ATOM 0 H ASP A 5 -23.772 6.084 -0.008 1.00 0.00 H new ATOM 0 HA ASP A 5 -22.769 5.687 2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -23.939 3.524 2.264 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -23.025 3.306 0.784 1.00 0.00 H new ATOM 68 N LEU A 6 -21.426 6.803 0.410 1.00 0.00 N ATOM 69 CA LEU A 6 -20.231 7.253 -0.300 1.00 0.00 C ATOM 70 C LEU A 6 -19.091 7.605 0.661 1.00 0.00 C ATOM 71 O LEU A 6 -18.066 8.141 0.240 1.00 0.00 O ATOM 72 CB LEU A 6 -20.558 8.463 -1.180 1.00 0.00 C ATOM 73 CG LEU A 6 -21.509 8.186 -2.346 1.00 0.00 C ATOM 74 CD1 LEU A 6 -20.932 7.119 -3.263 1.00 0.00 C ATOM 75 CD2 LEU A 6 -22.880 7.766 -1.834 1.00 0.00 C ATOM 0 H LEU A 6 -22.175 7.494 0.451 1.00 0.00 H new ATOM 0 HA LEU A 6 -19.897 6.426 -0.926 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.995 9.240 -0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -19.626 8.863 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 6 -21.625 9.106 -2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -21.622 6.935 -4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -19.975 7.459 -3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -20.784 6.197 -2.701 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -23.541 7.574 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -22.783 6.860 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -23.299 8.563 -1.220 1.00 0.00 H new ATOM 87 N GLY A 7 -19.271 7.316 1.948 1.00 0.00 N ATOM 88 CA GLY A 7 -18.244 7.626 2.925 1.00 0.00 C ATOM 89 C GLY A 7 -16.986 6.795 2.744 1.00 0.00 C ATOM 90 O GLY A 7 -15.877 7.291 2.936 1.00 0.00 O ATOM 0 H GLY A 7 -20.107 6.874 2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.988 8.683 2.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.641 7.461 3.927 1.00 0.00 H new ATOM 94 N TYR A 8 -17.157 5.530 2.373 1.00 0.00 N ATOM 95 CA TYR A 8 -16.020 4.639 2.171 1.00 0.00 C ATOM 96 C TYR A 8 -15.230 5.034 0.927 1.00 0.00 C ATOM 97 O TYR A 8 -14.002 4.958 0.911 1.00 0.00 O ATOM 98 CB TYR A 8 -16.492 3.188 2.049 1.00 0.00 C ATOM 99 CG TYR A 8 -17.185 2.670 3.288 1.00 0.00 C ATOM 100 CD1 TYR A 8 -16.534 2.654 4.516 1.00 0.00 C ATOM 101 CD2 TYR A 8 -18.488 2.194 3.230 1.00 0.00 C ATOM 102 CE1 TYR A 8 -17.164 2.179 5.651 1.00 0.00 C ATOM 103 CE2 TYR A 8 -19.125 1.718 4.360 1.00 0.00 C ATOM 104 CZ TYR A 8 -18.459 1.713 5.567 1.00 0.00 C ATOM 105 OH TYR A 8 -19.089 1.239 6.695 1.00 0.00 O ATOM 0 H TYR A 8 -18.067 5.101 2.207 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.366 4.729 3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.173 3.106 1.201 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -15.634 2.553 1.831 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -15.520 3.019 4.584 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.012 2.196 2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.645 2.173 6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -20.139 1.352 4.298 1.00 0.00 H new ATOM 0 HH TYR A 8 -19.997 0.950 6.466 1.00 0.00 H new ATOM 115 N THR A 9 -15.941 5.450 -0.113 1.00 0.00 N ATOM 116 CA THR A 9 -15.300 5.856 -1.358 1.00 0.00 C ATOM 117 C THR A 9 -14.863 7.315 -1.305 1.00 0.00 C ATOM 118 O THR A 9 -13.898 7.707 -1.964 1.00 0.00 O ATOM 119 CB THR A 9 -16.243 5.632 -2.542 1.00 0.00 C ATOM 120 OG1 THR A 9 -15.625 6.023 -3.755 1.00 0.00 O ATOM 121 CG2 THR A 9 -17.545 6.394 -2.422 1.00 0.00 C ATOM 0 H THR A 9 -16.959 5.515 -0.120 1.00 0.00 H new ATOM 0 HA THR A 9 -14.410 5.240 -1.491 1.00 0.00 H new ATOM 0 HB THR A 9 -16.465 4.565 -2.538 1.00 0.00 H new ATOM 0 HG1 THR A 9 -16.243 5.871 -4.501 1.00 0.00 H new ATOM 0 HG21 THR A 9 -18.167 6.191 -3.294 1.00 0.00 H new ATOM 0 HG22 THR A 9 -18.070 6.078 -1.520 1.00 0.00 H new ATOM 0 HG23 THR A 9 -17.337 7.463 -2.365 1.00 0.00 H new ATOM 129 N GLY A 10 -15.576 8.117 -0.524 1.00 0.00 N ATOM 130 CA GLY A 10 -15.244 9.522 -0.408 1.00 0.00 C ATOM 131 C GLY A 10 -13.890 9.755 0.235 1.00 0.00 C ATOM 132 O GLY A 10 -13.342 10.855 0.155 1.00 0.00 O ATOM 0 H GLY A 10 -16.378 7.818 0.031 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -15.253 9.976 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -16.012 10.025 0.180 1.00 0.00 H new ATOM 136 N LEU A 11 -13.344 8.723 0.876 1.00 0.00 N ATOM 137 CA LEU A 11 -12.043 8.839 1.530 1.00 0.00 C ATOM 138 C LEU A 11 -10.901 8.457 0.593 1.00 0.00 C ATOM 139 O LEU A 11 -9.817 8.089 1.043 1.00 0.00 O ATOM 140 CB LEU A 11 -11.995 7.986 2.797 1.00 0.00 C ATOM 141 CG LEU A 11 -12.422 6.526 2.631 1.00 0.00 C ATOM 142 CD1 LEU A 11 -11.516 5.806 1.643 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.413 5.817 3.977 1.00 0.00 C ATOM 0 H LEU A 11 -13.779 7.804 0.956 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.912 9.886 1.804 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.978 8.006 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.634 8.449 3.549 1.00 0.00 H new ATOM 0 HG LEU A 11 -13.437 6.509 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -11.839 4.770 1.541 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.570 6.300 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.489 5.832 2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.719 4.779 3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.408 5.848 4.398 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.106 6.315 4.655 1.00 0.00 H new ATOM 155 N THR A 12 -11.152 8.545 -0.705 1.00 0.00 N ATOM 156 CA THR A 12 -10.148 8.210 -1.709 1.00 0.00 C ATOM 157 C THR A 12 -9.024 9.232 -1.707 1.00 0.00 C ATOM 158 O THR A 12 -7.847 8.892 -1.587 1.00 0.00 O ATOM 159 CB THR A 12 -10.798 8.160 -3.084 1.00 0.00 C ATOM 160 OG1 THR A 12 -9.853 7.825 -4.083 1.00 0.00 O ATOM 161 CG2 THR A 12 -11.461 9.458 -3.485 1.00 0.00 C ATOM 0 H THR A 12 -12.047 8.847 -1.091 1.00 0.00 H new ATOM 0 HA THR A 12 -9.727 7.234 -1.469 1.00 0.00 H new ATOM 0 HB THR A 12 -11.568 7.392 -3.005 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.296 7.798 -4.957 1.00 0.00 H new ATOM 0 HG21 THR A 12 -11.903 9.350 -4.475 1.00 0.00 H new ATOM 0 HG22 THR A 12 -12.241 9.706 -2.765 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.718 10.255 -3.504 1.00 0.00 H new ATOM 169 N ASP A 13 -9.401 10.489 -1.824 1.00 0.00 N ATOM 170 CA ASP A 13 -8.437 11.575 -1.811 1.00 0.00 C ATOM 171 C ASP A 13 -7.765 11.631 -0.451 1.00 0.00 C ATOM 172 O ASP A 13 -6.563 11.879 -0.337 1.00 0.00 O ATOM 173 CB ASP A 13 -9.123 12.908 -2.118 1.00 0.00 C ATOM 174 CG ASP A 13 -10.206 13.244 -1.110 1.00 0.00 C ATOM 175 OD1 ASP A 13 -11.165 12.454 -0.984 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.094 14.297 -0.448 1.00 0.00 O ATOM 0 H ASP A 13 -10.371 10.786 -1.930 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.686 11.395 -2.581 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.378 13.704 -2.127 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.559 12.868 -3.116 1.00 0.00 H new ATOM 181 N GLU A 14 -8.565 11.390 0.581 1.00 0.00 N ATOM 182 CA GLU A 14 -8.081 11.399 1.950 1.00 0.00 C ATOM 183 C GLU A 14 -7.109 10.259 2.198 1.00 0.00 C ATOM 184 O GLU A 14 -6.075 10.440 2.842 1.00 0.00 O ATOM 185 CB GLU A 14 -9.253 11.311 2.931 1.00 0.00 C ATOM 186 CG GLU A 14 -10.241 12.458 2.801 1.00 0.00 C ATOM 187 CD GLU A 14 -11.396 12.346 3.778 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.139 12.337 5.000 1.00 0.00 O ATOM 189 OE2 GLU A 14 -12.555 12.267 3.321 1.00 0.00 O ATOM 0 H GLU A 14 -9.560 11.185 0.490 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.552 12.338 2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.779 10.369 2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.864 11.291 3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.721 13.401 2.966 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.631 12.483 1.784 1.00 0.00 H new ATOM 196 N GLN A 15 -7.446 9.086 1.688 1.00 0.00 N ATOM 197 CA GLN A 15 -6.586 7.916 1.869 1.00 0.00 C ATOM 198 C GLN A 15 -5.255 8.110 1.153 1.00 0.00 C ATOM 199 O GLN A 15 -4.194 7.809 1.700 1.00 0.00 O ATOM 200 CB GLN A 15 -7.269 6.632 1.388 1.00 0.00 C ATOM 201 CG GLN A 15 -7.566 6.606 -0.098 1.00 0.00 C ATOM 202 CD GLN A 15 -8.146 5.282 -0.555 1.00 0.00 C ATOM 203 OE1 GLN A 15 -9.205 4.861 -0.091 1.00 0.00 O ATOM 204 NE2 GLN A 15 -7.452 4.618 -1.472 1.00 0.00 N ATOM 0 H GLN A 15 -8.296 8.914 1.151 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.398 7.812 2.937 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.634 5.781 1.635 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.202 6.503 1.936 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -8.265 7.407 -0.339 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.649 6.807 -0.651 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.578 5.005 -1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.793 3.721 -1.819 1.00 0.00 H new ATOM 213 N ALA A 16 -5.318 8.618 -0.072 1.00 0.00 N ATOM 214 CA ALA A 16 -4.117 8.857 -0.862 1.00 0.00 C ATOM 215 C ALA A 16 -3.188 9.831 -0.156 1.00 0.00 C ATOM 216 O ALA A 16 -2.016 9.538 0.081 1.00 0.00 O ATOM 217 CB ALA A 16 -4.484 9.378 -2.243 1.00 0.00 C ATOM 0 H ALA A 16 -6.188 8.872 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.591 7.909 -0.976 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.575 9.551 -2.820 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.105 8.643 -2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.035 10.313 -2.144 1.00 0.00 H new ATOM 223 N GLN A 17 -3.730 10.986 0.175 1.00 0.00 N ATOM 224 CA GLN A 17 -2.973 12.026 0.858 1.00 0.00 C ATOM 225 C GLN A 17 -2.503 11.549 2.229 1.00 0.00 C ATOM 226 O GLN A 17 -1.394 11.861 2.660 1.00 0.00 O ATOM 227 CB GLN A 17 -3.822 13.290 1.009 1.00 0.00 C ATOM 228 CG GLN A 17 -4.247 13.899 -0.317 1.00 0.00 C ATOM 229 CD GLN A 17 -5.093 15.146 -0.142 1.00 0.00 C ATOM 230 OE1 GLN A 17 -4.652 16.131 0.448 1.00 0.00 O ATOM 231 NE2 GLN A 17 -6.317 15.107 -0.655 1.00 0.00 N ATOM 0 H GLN A 17 -4.701 11.233 -0.018 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.096 12.256 0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.712 13.053 1.592 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.258 14.031 1.576 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.360 14.145 -0.900 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.809 13.160 -0.888 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.642 14.269 -1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.933 15.916 -0.567 1.00 0.00 H new ATOM 240 N GLU A 18 -3.358 10.793 2.910 1.00 0.00 N ATOM 241 CA GLU A 18 -3.036 10.275 4.233 1.00 0.00 C ATOM 242 C GLU A 18 -1.830 9.342 4.175 1.00 0.00 C ATOM 243 O GLU A 18 -0.883 9.485 4.949 1.00 0.00 O ATOM 244 CB GLU A 18 -4.240 9.535 4.820 1.00 0.00 C ATOM 245 CG GLU A 18 -3.987 8.956 6.204 1.00 0.00 C ATOM 246 CD GLU A 18 -3.641 10.019 7.229 1.00 0.00 C ATOM 247 OE1 GLU A 18 -2.619 10.713 7.043 1.00 0.00 O ATOM 248 OE2 GLU A 18 -4.391 10.157 8.217 1.00 0.00 O ATOM 0 H GLU A 18 -4.280 10.526 2.566 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.788 11.120 4.876 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.086 10.220 4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.524 8.728 4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.873 8.414 6.534 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.173 8.233 6.148 1.00 0.00 H new ATOM 255 N LEU A 19 -1.872 8.386 3.252 1.00 0.00 N ATOM 256 CA LEU A 19 -0.783 7.430 3.097 1.00 0.00 C ATOM 257 C LEU A 19 0.467 8.118 2.562 1.00 0.00 C ATOM 258 O LEU A 19 1.578 7.843 3.011 1.00 0.00 O ATOM 259 CB LEU A 19 -1.201 6.296 2.159 1.00 0.00 C ATOM 260 CG LEU A 19 -2.384 5.456 2.646 1.00 0.00 C ATOM 261 CD1 LEU A 19 -2.718 4.369 1.636 1.00 0.00 C ATOM 262 CD2 LEU A 19 -2.078 4.847 4.006 1.00 0.00 C ATOM 0 H LEU A 19 -2.647 8.254 2.602 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.554 7.012 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.453 6.722 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.346 5.638 2.006 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.252 6.107 2.748 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.561 3.782 1.999 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.978 4.827 0.682 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.854 3.718 1.502 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.929 4.253 4.338 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.198 4.209 3.929 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.888 5.643 4.726 1.00 0.00 H new ATOM 274 N HIS A 20 0.278 9.021 1.605 1.00 0.00 N ATOM 275 CA HIS A 20 1.393 9.753 1.018 1.00 0.00 C ATOM 276 C HIS A 20 2.137 10.540 2.090 1.00 0.00 C ATOM 277 O HIS A 20 3.363 10.479 2.186 1.00 0.00 O ATOM 278 CB HIS A 20 0.892 10.697 -0.076 1.00 0.00 C ATOM 279 CG HIS A 20 1.985 11.467 -0.754 1.00 0.00 C ATOM 280 ND1 HIS A 20 2.802 12.359 -0.093 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.395 11.470 -2.045 1.00 0.00 C ATOM 282 CE1 HIS A 20 3.666 12.879 -0.946 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.442 12.356 -2.137 1.00 0.00 N ATOM 0 H HIS A 20 -0.635 9.263 1.221 1.00 0.00 H new ATOM 0 HA HIS A 20 2.081 9.034 0.573 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.350 10.118 -0.824 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.181 11.399 0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.977 10.885 -2.851 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.427 13.608 -0.709 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.961 12.574 -2.987 1.00 0.00 H new ATOM 292 N SER A 21 1.383 11.276 2.898 1.00 0.00 N ATOM 293 CA SER A 21 1.961 12.076 3.970 1.00 0.00 C ATOM 294 C SER A 21 2.683 11.190 4.981 1.00 0.00 C ATOM 295 O SER A 21 3.782 11.514 5.430 1.00 0.00 O ATOM 296 CB SER A 21 0.872 12.888 4.673 1.00 0.00 C ATOM 297 OG SER A 21 -0.112 12.039 5.240 1.00 0.00 O ATOM 0 H SER A 21 0.367 11.335 2.830 1.00 0.00 H new ATOM 0 HA SER A 21 2.686 12.760 3.529 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.320 13.503 5.454 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.404 13.568 3.961 1.00 0.00 H new ATOM 0 HG SER A 21 -0.146 11.198 4.739 1.00 0.00 H new ATOM 303 N VAL A 22 2.058 10.070 5.334 1.00 0.00 N ATOM 304 CA VAL A 22 2.643 9.138 6.290 1.00 0.00 C ATOM 305 C VAL A 22 3.909 8.503 5.734 1.00 0.00 C ATOM 306 O VAL A 22 4.883 8.306 6.460 1.00 0.00 O ATOM 307 CB VAL A 22 1.644 8.029 6.682 1.00 0.00 C ATOM 308 CG1 VAL A 22 2.260 7.082 7.702 1.00 0.00 C ATOM 309 CG2 VAL A 22 0.359 8.637 7.219 1.00 0.00 C ATOM 0 H VAL A 22 1.147 9.787 4.972 1.00 0.00 H new ATOM 0 HA VAL A 22 2.894 9.714 7.180 1.00 0.00 H new ATOM 0 HB VAL A 22 1.404 7.452 5.789 1.00 0.00 H new ATOM 0 HG11 VAL A 22 1.538 6.309 7.963 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.150 6.618 7.277 1.00 0.00 H new ATOM 0 HG13 VAL A 22 2.534 7.640 8.597 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.334 7.841 7.491 1.00 0.00 H new ATOM 0 HG22 VAL A 22 0.582 9.240 8.099 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.094 9.267 6.453 1.00 0.00 H new ATOM 319 N TYR A 23 3.897 8.188 4.446 1.00 0.00 N ATOM 320 CA TYR A 23 5.060 7.580 3.820 1.00 0.00 C ATOM 321 C TYR A 23 6.235 8.551 3.825 1.00 0.00 C ATOM 322 O TYR A 23 7.349 8.185 4.196 1.00 0.00 O ATOM 323 CB TYR A 23 4.735 7.156 2.384 1.00 0.00 C ATOM 324 CG TYR A 23 3.651 6.101 2.277 1.00 0.00 C ATOM 325 CD1 TYR A 23 3.044 5.565 3.410 1.00 0.00 C ATOM 326 CD2 TYR A 23 3.234 5.640 1.034 1.00 0.00 C ATOM 327 CE1 TYR A 23 2.059 4.603 3.304 1.00 0.00 C ATOM 328 CE2 TYR A 23 2.248 4.678 0.922 1.00 0.00 C ATOM 329 CZ TYR A 23 1.664 4.164 2.059 1.00 0.00 C ATOM 330 OH TYR A 23 0.682 3.206 1.951 1.00 0.00 O ATOM 0 H TYR A 23 3.105 8.341 3.822 1.00 0.00 H new ATOM 0 HA TYR A 23 5.334 6.694 4.393 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.427 8.035 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.643 6.777 1.915 1.00 0.00 H new ATOM 0 HD1 TYR A 23 3.349 5.907 4.388 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.688 6.041 0.140 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.600 4.196 4.193 1.00 0.00 H new ATOM 0 HE2 TYR A 23 1.937 4.331 -0.052 1.00 0.00 H new ATOM 0 HH TYR A 23 0.520 3.008 1.005 1.00 0.00 H new ATOM 340 N MET A 24 5.980 9.794 3.423 1.00 0.00 N ATOM 341 CA MET A 24 7.029 10.806 3.401 1.00 0.00 C ATOM 342 C MET A 24 7.420 11.215 4.808 1.00 0.00 C ATOM 343 O MET A 24 8.600 11.238 5.157 1.00 0.00 O ATOM 344 CB MET A 24 6.596 12.025 2.587 1.00 0.00 C ATOM 345 CG MET A 24 6.271 11.705 1.137 1.00 0.00 C ATOM 346 SD MET A 24 7.676 11.005 0.249 1.00 0.00 S ATOM 347 CE MET A 24 6.964 10.764 -1.377 1.00 0.00 C ATOM 0 H MET A 24 5.065 10.121 3.111 1.00 0.00 H new ATOM 0 HA MET A 24 7.903 10.368 2.919 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.720 12.472 3.057 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.390 12.772 2.616 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.438 11.003 1.102 1.00 0.00 H new ATOM 0 HG3 MET A 24 5.944 12.614 0.633 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.713 10.336 -2.043 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.113 10.087 -1.305 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.632 11.723 -1.774 1.00 0.00 H new ATOM 357 N SER A 25 6.421 11.500 5.624 1.00 0.00 N ATOM 358 CA SER A 25 6.656 11.866 7.008 1.00 0.00 C ATOM 359 C SER A 25 7.375 10.719 7.700 1.00 0.00 C ATOM 360 O SER A 25 8.214 10.924 8.577 1.00 0.00 O ATOM 361 CB SER A 25 5.342 12.178 7.724 1.00 0.00 C ATOM 362 OG SER A 25 4.498 11.044 7.758 1.00 0.00 O ATOM 0 H SER A 25 5.438 11.485 5.351 1.00 0.00 H new ATOM 0 HA SER A 25 7.271 12.765 7.042 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.549 12.512 8.741 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.834 12.998 7.217 1.00 0.00 H new ATOM 0 HG SER A 25 4.326 10.737 6.843 1.00 0.00 H new ATOM 368 N GLY A 26 7.026 9.505 7.284 1.00 0.00 N ATOM 369 CA GLY A 26 7.631 8.318 7.858 1.00 0.00 C ATOM 370 C GLY A 26 8.937 7.941 7.184 1.00 0.00 C ATOM 371 O GLY A 26 9.710 7.149 7.721 1.00 0.00 O ATOM 0 H GLY A 26 6.333 9.323 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 26 7.810 8.484 8.920 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.933 7.485 7.779 1.00 0.00 H new ATOM 375 N LEU A 27 9.180 8.505 5.999 1.00 0.00 N ATOM 376 CA LEU A 27 10.400 8.234 5.232 1.00 0.00 C ATOM 377 C LEU A 27 10.760 6.748 5.226 1.00 0.00 C ATOM 378 O LEU A 27 11.915 6.381 5.007 1.00 0.00 O ATOM 379 CB LEU A 27 11.570 9.060 5.780 1.00 0.00 C ATOM 380 CG LEU A 27 11.939 8.802 7.244 1.00 0.00 C ATOM 381 CD1 LEU A 27 12.605 7.443 7.406 1.00 0.00 C ATOM 382 CD2 LEU A 27 12.846 9.906 7.765 1.00 0.00 C ATOM 0 H LEU A 27 8.542 9.159 5.545 1.00 0.00 H new ATOM 0 HA LEU A 27 10.204 8.526 4.200 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.448 8.865 5.164 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.329 10.117 5.666 1.00 0.00 H new ATOM 0 HG LEU A 27 11.021 8.800 7.831 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.857 7.284 8.454 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.922 6.661 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 27 13.514 7.409 6.805 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.099 9.708 8.807 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.759 9.938 7.170 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.331 10.864 7.693 1.00 0.00 H new ATOM 394 N TRP A 28 9.768 5.896 5.461 1.00 0.00 N ATOM 395 CA TRP A 28 9.987 4.454 5.477 1.00 0.00 C ATOM 396 C TRP A 28 9.647 3.836 4.124 1.00 0.00 C ATOM 397 O TRP A 28 8.997 2.792 4.052 1.00 0.00 O ATOM 398 CB TRP A 28 9.148 3.801 6.577 1.00 0.00 C ATOM 399 CG TRP A 28 9.472 4.305 7.951 1.00 0.00 C ATOM 400 CD1 TRP A 28 10.686 4.259 8.575 1.00 0.00 C ATOM 401 CD2 TRP A 28 8.570 4.927 8.872 1.00 0.00 C ATOM 402 NE1 TRP A 28 10.594 4.817 9.827 1.00 0.00 N ATOM 403 CE2 TRP A 28 9.305 5.235 10.032 1.00 0.00 C ATOM 404 CE3 TRP A 28 7.212 5.256 8.828 1.00 0.00 C ATOM 405 CZ2 TRP A 28 8.726 5.854 11.138 1.00 0.00 C ATOM 406 CZ3 TRP A 28 6.640 5.870 9.926 1.00 0.00 C ATOM 407 CH2 TRP A 28 7.396 6.164 11.067 1.00 0.00 C ATOM 0 H TRP A 28 8.805 6.179 5.643 1.00 0.00 H new ATOM 0 HA TRP A 28 11.042 4.274 5.682 1.00 0.00 H new ATOM 0 HB2 TRP A 28 8.092 3.979 6.372 1.00 0.00 H new ATOM 0 HB3 TRP A 28 9.301 2.722 6.548 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.587 3.845 8.147 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.360 4.906 10.495 1.00 0.00 H new ATOM 0 HE3 TRP A 28 6.621 5.034 7.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.307 6.081 12.020 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 5.591 6.128 9.903 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.919 6.645 11.908 1.00 0.00 H new ATOM 418 N LEU A 29 10.094 4.485 3.054 1.00 0.00 N ATOM 419 CA LEU A 29 9.841 3.995 1.703 1.00 0.00 C ATOM 420 C LEU A 29 10.584 2.687 1.453 1.00 0.00 C ATOM 421 O LEU A 29 10.074 1.790 0.782 1.00 0.00 O ATOM 422 CB LEU A 29 10.257 5.041 0.664 1.00 0.00 C ATOM 423 CG LEU A 29 9.407 6.314 0.639 1.00 0.00 C ATOM 424 CD1 LEU A 29 7.947 5.976 0.381 1.00 0.00 C ATOM 425 CD2 LEU A 29 9.554 7.086 1.941 1.00 0.00 C ATOM 0 H LEU A 29 10.633 5.350 3.095 1.00 0.00 H new ATOM 0 HA LEU A 29 8.771 3.810 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.294 5.320 0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.222 4.581 -0.324 1.00 0.00 H new ATOM 0 HG LEU A 29 9.764 6.946 -0.174 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.358 6.893 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.855 5.471 -0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.580 5.321 1.172 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.941 7.987 1.901 1.00 0.00 H new ATOM 0 HD22 LEU A 29 9.228 6.462 2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.598 7.364 2.083 1.00 0.00 H new ATOM 437 N PHE A 30 11.792 2.586 1.998 1.00 0.00 N ATOM 438 CA PHE A 30 12.608 1.388 1.837 1.00 0.00 C ATOM 439 C PHE A 30 11.929 0.179 2.472 1.00 0.00 C ATOM 440 O PHE A 30 12.004 -0.933 1.955 1.00 0.00 O ATOM 441 CB PHE A 30 13.982 1.585 2.472 1.00 0.00 C ATOM 442 CG PHE A 30 13.923 1.791 3.957 1.00 0.00 C ATOM 443 CD1 PHE A 30 13.750 3.056 4.494 1.00 0.00 C ATOM 444 CD2 PHE A 30 14.025 0.710 4.814 1.00 0.00 C ATOM 445 CE1 PHE A 30 13.684 3.238 5.863 1.00 0.00 C ATOM 446 CE2 PHE A 30 13.961 0.885 6.184 1.00 0.00 C ATOM 447 CZ PHE A 30 13.792 2.151 6.709 1.00 0.00 C ATOM 0 H PHE A 30 12.228 3.320 2.556 1.00 0.00 H new ATOM 0 HA PHE A 30 12.727 1.209 0.768 1.00 0.00 H new ATOM 0 HB2 PHE A 30 14.603 0.715 2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 30 14.468 2.445 2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 30 13.666 3.909 3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 30 14.156 -0.282 4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 30 13.548 4.229 6.271 1.00 0.00 H new ATOM 0 HE2 PHE A 30 14.043 0.033 6.843 1.00 0.00 H new ATOM 0 HZ PHE A 30 13.744 2.291 7.779 1.00 0.00 H new ATOM 457 N SER A 31 11.278 0.406 3.606 1.00 0.00 N ATOM 458 CA SER A 31 10.593 -0.664 4.323 1.00 0.00 C ATOM 459 C SER A 31 9.558 -1.335 3.430 1.00 0.00 C ATOM 460 O SER A 31 9.419 -2.560 3.433 1.00 0.00 O ATOM 461 CB SER A 31 9.919 -0.113 5.581 1.00 0.00 C ATOM 462 OG SER A 31 9.244 -1.139 6.289 1.00 0.00 O ATOM 0 H SER A 31 11.210 1.322 4.050 1.00 0.00 H new ATOM 0 HA SER A 31 11.334 -1.408 4.614 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.667 0.347 6.226 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.212 0.669 5.305 1.00 0.00 H new ATOM 0 HG SER A 31 8.823 -0.762 7.089 1.00 0.00 H new ATOM 468 N ALA A 32 8.851 -0.529 2.649 1.00 0.00 N ATOM 469 CA ALA A 32 7.849 -1.045 1.728 1.00 0.00 C ATOM 470 C ALA A 32 8.540 -1.818 0.626 1.00 0.00 C ATOM 471 O ALA A 32 8.065 -2.854 0.163 1.00 0.00 O ATOM 472 CB ALA A 32 7.015 0.089 1.150 1.00 0.00 C ATOM 0 H ALA A 32 8.954 0.486 2.635 1.00 0.00 H new ATOM 0 HA ALA A 32 7.174 -1.711 2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.272 -0.319 0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 32 6.511 0.618 1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.664 0.781 0.613 1.00 0.00 H new ATOM 478 N VAL A 33 9.685 -1.288 0.230 1.00 0.00 N ATOM 479 CA VAL A 33 10.511 -1.876 -0.800 1.00 0.00 C ATOM 480 C VAL A 33 11.017 -3.258 -0.380 1.00 0.00 C ATOM 481 O VAL A 33 10.971 -4.213 -1.156 1.00 0.00 O ATOM 482 CB VAL A 33 11.693 -0.933 -1.086 1.00 0.00 C ATOM 483 CG1 VAL A 33 12.842 -1.660 -1.776 1.00 0.00 C ATOM 484 CG2 VAL A 33 11.231 0.248 -1.926 1.00 0.00 C ATOM 0 H VAL A 33 10.068 -0.428 0.622 1.00 0.00 H new ATOM 0 HA VAL A 33 9.916 -2.008 -1.704 1.00 0.00 H new ATOM 0 HB VAL A 33 12.065 -0.567 -0.129 1.00 0.00 H new ATOM 0 HG11 VAL A 33 13.657 -0.960 -1.961 1.00 0.00 H new ATOM 0 HG12 VAL A 33 13.196 -2.469 -1.137 1.00 0.00 H new ATOM 0 HG13 VAL A 33 12.495 -2.071 -2.724 1.00 0.00 H new ATOM 0 HG21 VAL A 33 12.076 0.908 -2.122 1.00 0.00 H new ATOM 0 HG22 VAL A 33 10.827 -0.114 -2.871 1.00 0.00 H new ATOM 0 HG23 VAL A 33 10.459 0.797 -1.388 1.00 0.00 H new ATOM 494 N ALA A 34 11.502 -3.349 0.853 1.00 0.00 N ATOM 495 CA ALA A 34 12.022 -4.602 1.385 1.00 0.00 C ATOM 496 C ALA A 34 10.921 -5.646 1.546 1.00 0.00 C ATOM 497 O ALA A 34 11.101 -6.810 1.186 1.00 0.00 O ATOM 498 CB ALA A 34 12.715 -4.360 2.717 1.00 0.00 C ATOM 0 H ALA A 34 11.546 -2.566 1.505 1.00 0.00 H new ATOM 0 HA ALA A 34 12.746 -4.991 0.669 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.099 -5.304 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.541 -3.663 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.002 -3.940 3.427 1.00 0.00 H new ATOM 504 N ILE A 35 9.786 -5.230 2.102 1.00 0.00 N ATOM 505 CA ILE A 35 8.668 -6.141 2.323 1.00 0.00 C ATOM 506 C ILE A 35 8.064 -6.614 1.007 1.00 0.00 C ATOM 507 O ILE A 35 7.872 -7.810 0.796 1.00 0.00 O ATOM 508 CB ILE A 35 7.567 -5.485 3.180 1.00 0.00 C ATOM 509 CG1 ILE A 35 6.464 -6.495 3.503 1.00 0.00 C ATOM 510 CG2 ILE A 35 6.986 -4.264 2.484 1.00 0.00 C ATOM 511 CD1 ILE A 35 5.351 -5.925 4.357 1.00 0.00 C ATOM 0 H ILE A 35 9.617 -4.271 2.407 1.00 0.00 H new ATOM 0 HA ILE A 35 9.069 -7.002 2.858 1.00 0.00 H new ATOM 0 HB ILE A 35 8.020 -5.156 4.115 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.040 -6.868 2.571 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.904 -7.349 4.018 1.00 0.00 H new ATOM 0 HG21 ILE A 35 6.212 -3.822 3.111 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.776 -3.533 2.312 1.00 0.00 H new ATOM 0 HG23 ILE A 35 6.553 -4.561 1.529 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.605 -6.697 4.546 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.761 -5.578 5.305 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.884 -5.089 3.836 1.00 0.00 H new ATOM 523 N VAL A 36 7.763 -5.669 0.130 1.00 0.00 N ATOM 524 CA VAL A 36 7.173 -5.996 -1.164 1.00 0.00 C ATOM 525 C VAL A 36 8.074 -6.939 -1.957 1.00 0.00 C ATOM 526 O VAL A 36 7.611 -7.941 -2.503 1.00 0.00 O ATOM 527 CB VAL A 36 6.892 -4.731 -2.003 1.00 0.00 C ATOM 528 CG1 VAL A 36 8.183 -3.993 -2.324 1.00 0.00 C ATOM 529 CG2 VAL A 36 6.145 -5.091 -3.279 1.00 0.00 C ATOM 0 H VAL A 36 7.916 -4.673 0.287 1.00 0.00 H new ATOM 0 HA VAL A 36 6.225 -6.493 -0.958 1.00 0.00 H new ATOM 0 HB VAL A 36 6.262 -4.065 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 36 7.957 -3.106 -2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.672 -3.696 -1.397 1.00 0.00 H new ATOM 0 HG13 VAL A 36 8.845 -4.648 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.956 -4.187 -3.857 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.747 -5.781 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.196 -5.564 -3.024 1.00 0.00 H new ATOM 539 N ALA A 37 9.361 -6.616 -2.014 1.00 0.00 N ATOM 540 CA ALA A 37 10.323 -7.440 -2.738 1.00 0.00 C ATOM 541 C ALA A 37 10.402 -8.844 -2.144 1.00 0.00 C ATOM 542 O ALA A 37 10.415 -9.837 -2.872 1.00 0.00 O ATOM 543 CB ALA A 37 11.694 -6.782 -2.727 1.00 0.00 C ATOM 0 H ALA A 37 9.762 -5.791 -1.569 1.00 0.00 H new ATOM 0 HA ALA A 37 9.983 -7.530 -3.770 1.00 0.00 H new ATOM 0 HB1 ALA A 37 12.402 -7.407 -3.271 1.00 0.00 H new ATOM 0 HB2 ALA A 37 11.632 -5.804 -3.205 1.00 0.00 H new ATOM 0 HB3 ALA A 37 12.032 -6.662 -1.698 1.00 0.00 H new ATOM 549 N HIS A 38 10.457 -8.916 -0.818 1.00 0.00 N ATOM 550 CA HIS A 38 10.541 -10.195 -0.121 1.00 0.00 C ATOM 551 C HIS A 38 9.345 -11.084 -0.456 1.00 0.00 C ATOM 552 O HIS A 38 9.498 -12.284 -0.688 1.00 0.00 O ATOM 553 CB HIS A 38 10.614 -9.969 1.390 1.00 0.00 C ATOM 554 CG HIS A 38 10.731 -11.236 2.182 1.00 0.00 C ATOM 555 ND1 HIS A 38 11.777 -12.122 2.035 1.00 0.00 N ATOM 556 CD2 HIS A 38 9.925 -11.762 3.134 1.00 0.00 C ATOM 557 CE1 HIS A 38 11.610 -13.139 2.862 1.00 0.00 C ATOM 558 NE2 HIS A 38 10.495 -12.944 3.540 1.00 0.00 N ATOM 0 H HIS A 38 10.445 -8.102 -0.203 1.00 0.00 H new ATOM 0 HA HIS A 38 11.448 -10.701 -0.454 1.00 0.00 H new ATOM 0 HB2 HIS A 38 11.469 -9.331 1.612 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.723 -9.430 1.712 1.00 0.00 H new ATOM 0 HD2 HIS A 38 9.006 -11.333 3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 38 12.273 -13.985 2.965 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.117 -13.570 4.251 1.00 0.00 H new ATOM 567 N LEU A 39 8.158 -10.490 -0.481 1.00 0.00 N ATOM 568 CA LEU A 39 6.940 -11.232 -0.786 1.00 0.00 C ATOM 569 C LEU A 39 6.929 -11.691 -2.239 1.00 0.00 C ATOM 570 O LEU A 39 6.600 -12.840 -2.535 1.00 0.00 O ATOM 571 CB LEU A 39 5.706 -10.374 -0.503 1.00 0.00 C ATOM 572 CG LEU A 39 5.542 -9.940 0.954 1.00 0.00 C ATOM 573 CD1 LEU A 39 4.298 -9.080 1.117 1.00 0.00 C ATOM 574 CD2 LEU A 39 5.477 -11.155 1.867 1.00 0.00 C ATOM 0 H LEU A 39 8.013 -9.498 -0.294 1.00 0.00 H new ATOM 0 HA LEU A 39 6.916 -12.113 -0.145 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.750 -9.483 -1.129 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.818 -10.931 -0.803 1.00 0.00 H new ATOM 0 HG LEU A 39 6.410 -9.344 1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 39 4.197 -8.780 2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.385 -8.192 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.419 -9.651 0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.360 -10.828 2.900 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.627 -11.777 1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.397 -11.732 1.771 1.00 0.00 H new ATOM 586 N ALA A 40 7.290 -10.789 -3.146 1.00 0.00 N ATOM 587 CA ALA A 40 7.312 -11.112 -4.567 1.00 0.00 C ATOM 588 C ALA A 40 8.210 -12.313 -4.838 1.00 0.00 C ATOM 589 O ALA A 40 7.812 -13.258 -5.521 1.00 0.00 O ATOM 590 CB ALA A 40 7.776 -9.909 -5.375 1.00 0.00 C ATOM 0 H ALA A 40 7.570 -9.834 -2.924 1.00 0.00 H new ATOM 0 HA ALA A 40 6.298 -11.370 -4.874 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.788 -10.165 -6.434 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.094 -9.075 -5.210 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.780 -9.624 -5.060 1.00 0.00 H new ATOM 596 N VAL A 41 9.419 -12.282 -4.288 1.00 0.00 N ATOM 597 CA VAL A 41 10.353 -13.382 -4.467 1.00 0.00 C ATOM 598 C VAL A 41 9.806 -14.650 -3.833 1.00 0.00 C ATOM 599 O VAL A 41 9.926 -15.740 -4.392 1.00 0.00 O ATOM 600 CB VAL A 41 11.742 -13.061 -3.877 1.00 0.00 C ATOM 601 CG1 VAL A 41 11.642 -12.777 -2.387 1.00 0.00 C ATOM 602 CG2 VAL A 41 12.716 -14.199 -4.149 1.00 0.00 C ATOM 0 H VAL A 41 9.771 -11.512 -3.719 1.00 0.00 H new ATOM 0 HA VAL A 41 10.472 -13.533 -5.540 1.00 0.00 H new ATOM 0 HB VAL A 41 12.123 -12.164 -4.366 1.00 0.00 H new ATOM 0 HG11 VAL A 41 12.633 -12.553 -1.992 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.985 -11.923 -2.223 1.00 0.00 H new ATOM 0 HG13 VAL A 41 11.237 -13.651 -1.876 1.00 0.00 H new ATOM 0 HG21 VAL A 41 13.690 -13.954 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 41 12.342 -15.115 -3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 41 12.815 -14.344 -5.225 1.00 0.00 H new ATOM 612 N TYR A 42 9.182 -14.498 -2.672 1.00 0.00 N ATOM 613 CA TYR A 42 8.592 -15.628 -1.975 1.00 0.00 C ATOM 614 C TYR A 42 7.547 -16.291 -2.866 1.00 0.00 C ATOM 615 O TYR A 42 7.321 -17.498 -2.791 1.00 0.00 O ATOM 616 CB TYR A 42 7.950 -15.168 -0.660 1.00 0.00 C ATOM 617 CG TYR A 42 7.478 -16.297 0.237 1.00 0.00 C ATOM 618 CD1 TYR A 42 7.780 -17.626 -0.049 1.00 0.00 C ATOM 619 CD2 TYR A 42 6.733 -16.029 1.378 1.00 0.00 C ATOM 620 CE1 TYR A 42 7.351 -18.649 0.774 1.00 0.00 C ATOM 621 CE2 TYR A 42 6.301 -17.047 2.207 1.00 0.00 C ATOM 622 CZ TYR A 42 6.612 -18.355 1.900 1.00 0.00 C ATOM 623 OH TYR A 42 6.183 -19.370 2.723 1.00 0.00 O ATOM 0 H TYR A 42 9.073 -13.603 -2.195 1.00 0.00 H new ATOM 0 HA TYR A 42 9.375 -16.350 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 42 8.670 -14.561 -0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 42 7.101 -14.524 -0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.360 -17.861 -0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.487 -15.006 1.622 1.00 0.00 H new ATOM 0 HE1 TYR A 42 7.593 -19.674 0.536 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.723 -16.819 3.090 1.00 0.00 H new ATOM 0 HH TYR A 42 5.676 -18.992 3.472 1.00 0.00 H new ATOM 633 N ILE A 43 6.915 -15.485 -3.717 1.00 0.00 N ATOM 634 CA ILE A 43 5.898 -15.986 -4.636 1.00 0.00 C ATOM 635 C ILE A 43 6.534 -16.609 -5.877 1.00 0.00 C ATOM 636 O ILE A 43 5.968 -17.518 -6.486 1.00 0.00 O ATOM 637 CB ILE A 43 4.922 -14.867 -5.065 1.00 0.00 C ATOM 638 CG1 ILE A 43 4.161 -14.334 -3.851 1.00 0.00 C ATOM 639 CG2 ILE A 43 3.946 -15.377 -6.118 1.00 0.00 C ATOM 640 CD1 ILE A 43 3.307 -15.379 -3.165 1.00 0.00 C ATOM 0 H ILE A 43 7.090 -14.483 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 43 5.338 -16.753 -4.101 1.00 0.00 H new ATOM 0 HB ILE A 43 5.502 -14.054 -5.501 1.00 0.00 H new ATOM 0 HG12 ILE A 43 4.875 -13.932 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.525 -13.506 -4.166 1.00 0.00 H new ATOM 0 HG21 ILE A 43 3.268 -14.573 -6.406 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.500 -15.716 -6.994 1.00 0.00 H new ATOM 0 HG23 ILE A 43 3.371 -16.208 -5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 43 2.797 -14.930 -2.313 1.00 0.00 H new ATOM 0 HD12 ILE A 43 2.569 -15.764 -3.868 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.940 -16.196 -2.819 1.00 0.00 H new ATOM 652 N TRP A 44 7.704 -16.103 -6.257 1.00 0.00 N ATOM 653 CA TRP A 44 8.406 -16.599 -7.438 1.00 0.00 C ATOM 654 C TRP A 44 9.226 -17.852 -7.127 1.00 0.00 C ATOM 655 O TRP A 44 9.318 -18.760 -7.952 1.00 0.00 O ATOM 656 CB TRP A 44 9.319 -15.507 -8.002 1.00 0.00 C ATOM 657 CG TRP A 44 10.040 -15.916 -9.252 1.00 0.00 C ATOM 658 CD1 TRP A 44 10.931 -16.941 -9.388 1.00 0.00 C ATOM 659 CD2 TRP A 44 9.932 -15.303 -10.542 1.00 0.00 C ATOM 660 NE1 TRP A 44 11.382 -17.005 -10.684 1.00 0.00 N ATOM 661 CE2 TRP A 44 10.784 -16.009 -11.411 1.00 0.00 C ATOM 662 CE3 TRP A 44 9.197 -14.227 -11.047 1.00 0.00 C ATOM 663 CZ2 TRP A 44 10.921 -15.673 -12.756 1.00 0.00 C ATOM 664 CZ3 TRP A 44 9.333 -13.894 -12.382 1.00 0.00 C ATOM 665 CH2 TRP A 44 10.188 -14.616 -13.223 1.00 0.00 C ATOM 0 H TRP A 44 8.186 -15.351 -5.765 1.00 0.00 H new ATOM 0 HA TRP A 44 7.654 -16.868 -8.180 1.00 0.00 H new ATOM 0 HB2 TRP A 44 8.723 -14.618 -8.210 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.051 -15.230 -7.244 1.00 0.00 H new ATOM 0 HD1 TRP A 44 11.237 -17.605 -8.593 1.00 0.00 H new ATOM 0 HE1 TRP A 44 12.052 -17.683 -11.046 1.00 0.00 H new ATOM 0 HE3 TRP A 44 8.534 -13.665 -10.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 11.582 -16.227 -13.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 8.771 -13.064 -12.782 1.00 0.00 H new ATOM 0 HH2 TRP A 44 10.271 -14.333 -14.262 1.00 0.00 H new ATOM 676 N ARG A 45 9.833 -17.891 -5.944 1.00 0.00 N ATOM 677 CA ARG A 45 10.659 -19.031 -5.546 1.00 0.00 C ATOM 678 C ARG A 45 9.930 -20.363 -5.752 1.00 0.00 C ATOM 679 O ARG A 45 10.496 -21.302 -6.311 1.00 0.00 O ATOM 680 CB ARG A 45 11.100 -18.894 -4.085 1.00 0.00 C ATOM 681 CG ARG A 45 11.986 -20.033 -3.609 1.00 0.00 C ATOM 682 CD ARG A 45 12.395 -19.854 -2.156 1.00 0.00 C ATOM 683 NE ARG A 45 13.243 -20.947 -1.687 1.00 0.00 N ATOM 684 CZ ARG A 45 13.736 -21.027 -0.454 1.00 0.00 C ATOM 685 NH1 ARG A 45 13.468 -20.081 0.438 1.00 0.00 N ATOM 686 NH2 ARG A 45 14.498 -22.056 -0.109 1.00 0.00 N ATOM 0 H ARG A 45 9.770 -17.150 -5.246 1.00 0.00 H new ATOM 0 HA ARG A 45 11.541 -19.030 -6.187 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.635 -17.952 -3.962 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.215 -18.843 -3.450 1.00 0.00 H new ATOM 0 HG2 ARG A 45 11.457 -20.979 -3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.877 -20.087 -4.234 1.00 0.00 H new ATOM 0 HD2 ARG A 45 12.926 -18.909 -2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.503 -19.795 -1.533 1.00 0.00 H new ATOM 0 HE ARG A 45 13.471 -21.693 -2.344 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.881 -19.288 0.179 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.849 -20.148 1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.707 -22.787 -0.789 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.876 -22.117 0.837 1.00 0.00 H new ATOM 700 N PRO A 46 8.665 -20.469 -5.302 1.00 0.00 N ATOM 701 CA PRO A 46 7.875 -21.692 -5.440 1.00 0.00 C ATOM 702 C PRO A 46 7.310 -21.869 -6.847 1.00 0.00 C ATOM 703 O PRO A 46 6.704 -22.895 -7.157 1.00 0.00 O ATOM 704 CB PRO A 46 6.732 -21.508 -4.424 1.00 0.00 C ATOM 705 CG PRO A 46 7.014 -20.220 -3.713 1.00 0.00 C ATOM 706 CD PRO A 46 7.901 -19.423 -4.623 1.00 0.00 C ATOM 0 HA PRO A 46 8.480 -22.581 -5.262 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.765 -21.473 -4.927 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.696 -22.341 -3.722 1.00 0.00 H new ATOM 0 HG2 PRO A 46 6.090 -19.682 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.502 -20.403 -2.756 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.327 -18.818 -5.324 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.547 -18.742 -4.069 1.00 0.00 H new ATOM 714 N TRP A 47 7.510 -20.866 -7.696 1.00 0.00 N ATOM 715 CA TRP A 47 7.018 -20.917 -9.067 1.00 0.00 C ATOM 716 C TRP A 47 8.055 -21.536 -9.988 1.00 0.00 C ATOM 717 O TRP A 47 7.734 -22.338 -10.866 1.00 0.00 O ATOM 718 CB TRP A 47 6.674 -19.510 -9.553 1.00 0.00 C ATOM 719 CG TRP A 47 6.090 -19.481 -10.933 1.00 0.00 C ATOM 720 CD1 TRP A 47 6.685 -19.907 -12.086 1.00 0.00 C ATOM 721 CD2 TRP A 47 4.794 -18.997 -11.305 1.00 0.00 C ATOM 722 NE1 TRP A 47 5.839 -19.719 -13.152 1.00 0.00 N ATOM 723 CE2 TRP A 47 4.672 -19.162 -12.698 1.00 0.00 C ATOM 724 CE3 TRP A 47 3.725 -18.442 -10.597 1.00 0.00 C ATOM 725 CZ2 TRP A 47 3.523 -18.792 -13.395 1.00 0.00 C ATOM 726 CZ3 TRP A 47 2.586 -18.075 -11.289 1.00 0.00 C ATOM 727 CH2 TRP A 47 2.493 -18.251 -12.675 1.00 0.00 C ATOM 0 H TRP A 47 8.009 -20.009 -7.458 1.00 0.00 H new ATOM 0 HA TRP A 47 6.121 -21.536 -9.085 1.00 0.00 H new ATOM 0 HB2 TRP A 47 5.967 -19.057 -8.858 1.00 0.00 H new ATOM 0 HB3 TRP A 47 7.575 -18.897 -9.535 1.00 0.00 H new ATOM 0 HD1 TRP A 47 7.677 -20.330 -12.150 1.00 0.00 H new ATOM 0 HE1 TRP A 47 6.046 -19.955 -14.123 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.787 -18.302 -9.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 3.449 -18.927 -14.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.754 -17.645 -10.751 1.00 0.00 H new ATOM 0 HH2 TRP A 47 1.589 -17.954 -13.186 1.00 0.00 H new ATOM 738 N PHE A 48 9.299 -21.156 -9.770 1.00 0.00 N ATOM 739 CA PHE A 48 10.410 -21.661 -10.562 1.00 0.00 C ATOM 740 C PHE A 48 11.734 -21.466 -9.830 1.00 0.00 C ATOM 741 O PHE A 48 12.377 -20.416 -10.042 1.00 0.00 O ATOM 742 CB PHE A 48 10.454 -20.966 -11.924 1.00 0.00 C ATOM 743 CG PHE A 48 11.559 -21.458 -12.815 1.00 0.00 C ATOM 744 CD1 PHE A 48 11.615 -22.789 -13.197 1.00 0.00 C ATOM 745 CD2 PHE A 48 12.539 -20.591 -13.270 1.00 0.00 C ATOM 746 CE1 PHE A 48 12.630 -23.247 -14.016 1.00 0.00 C ATOM 747 CE2 PHE A 48 13.556 -21.043 -14.089 1.00 0.00 C ATOM 748 CZ PHE A 48 13.602 -22.372 -14.463 1.00 0.00 C ATOM 749 OXT PHE A 48 12.116 -22.365 -9.052 1.00 0.00 O ATOM 0 H PHE A 48 9.570 -20.493 -9.044 1.00 0.00 H new ATOM 0 HA PHE A 48 10.257 -22.729 -10.716 1.00 0.00 H new ATOM 0 HB2 PHE A 48 9.499 -21.113 -12.429 1.00 0.00 H new ATOM 0 HB3 PHE A 48 10.572 -19.893 -11.771 1.00 0.00 H new ATOM 0 HD1 PHE A 48 10.857 -23.476 -12.851 1.00 0.00 H new ATOM 0 HD2 PHE A 48 12.508 -19.551 -12.982 1.00 0.00 H new ATOM 0 HE1 PHE A 48 12.663 -24.287 -14.306 1.00 0.00 H new ATOM 0 HE2 PHE A 48 14.315 -20.357 -14.437 1.00 0.00 H new ATOM 0 HZ PHE A 48 14.396 -22.727 -15.103 1.00 0.00 H new TER 759 PHE A 48