USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 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 Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 25 SER OG : rot 72:sc= 1.15 USER MOD Single : A 1 ALA N :NH3+ -125:sc= 0.0866 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -128:sc= 0.758 (180deg=-0.247) USER MOD Single : A 4 SER OG : rot -100:sc= 0.412 USER MOD Single : A 8 TYR OH : rot 51:sc= 0.27 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot -83:sc= -0.203 USER MOD Single : A 15 GLN : amide:sc= -1.53 K(o=-1.5,f=-4.7!) USER MOD Single : A 17 GLN : amide:sc= -0.991 K(o=-0.99,f=-2.5!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 162:sc= -0.18 (180deg=-0.646) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -0.931 K(o=-0.93,f=-0.019) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -31.529 10.647 1.567 1.00 0.00 N ATOM 2 CA ALA A 1 -31.443 10.237 0.141 1.00 0.00 C ATOM 3 C ALA A 1 -31.256 8.729 0.015 1.00 0.00 C ATOM 4 O ALA A 1 -31.350 7.997 1.001 1.00 0.00 O ATOM 5 CB ALA A 1 -30.302 10.968 -0.549 1.00 0.00 C ATOM 0 H1 ALA A 1 -32.407 11.182 1.722 1.00 0.00 H new ATOM 0 H2 ALA A 1 -31.527 9.801 2.172 1.00 0.00 H new ATOM 0 H3 ALA A 1 -30.713 11.245 1.806 1.00 0.00 H new ATOM 0 HA ALA A 1 -32.381 10.504 -0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -30.250 10.659 -1.593 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -30.475 12.043 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -29.362 10.727 -0.052 1.00 0.00 H new ATOM 11 N ASP A 2 -30.991 8.271 -1.204 1.00 0.00 N ATOM 12 CA ASP A 2 -30.792 6.848 -1.459 1.00 0.00 C ATOM 13 C ASP A 2 -29.335 6.549 -1.803 1.00 0.00 C ATOM 14 O ASP A 2 -28.859 5.432 -1.604 1.00 0.00 O ATOM 15 CB ASP A 2 -31.704 6.378 -2.594 1.00 0.00 C ATOM 16 CG ASP A 2 -31.469 7.137 -3.886 1.00 0.00 C ATOM 17 OD1 ASP A 2 -30.610 8.044 -3.896 1.00 0.00 O ATOM 18 OD2 ASP A 2 -32.146 6.825 -4.888 1.00 0.00 O ATOM 0 H ASP A 2 -30.909 8.863 -2.030 1.00 0.00 H new ATOM 0 HA ASP A 2 -31.047 6.306 -0.549 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -31.542 5.314 -2.768 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -32.744 6.497 -2.292 1.00 0.00 H new ATOM 23 N LYS A 3 -28.630 7.553 -2.321 1.00 0.00 N ATOM 24 CA LYS A 3 -27.230 7.389 -2.690 1.00 0.00 C ATOM 25 C LYS A 3 -26.329 7.780 -1.520 1.00 0.00 C ATOM 26 O LYS A 3 -25.440 8.620 -1.656 1.00 0.00 O ATOM 27 CB LYS A 3 -26.906 8.247 -3.917 1.00 0.00 C ATOM 28 CG LYS A 3 -25.849 7.657 -4.847 1.00 0.00 C ATOM 29 CD LYS A 3 -24.498 7.482 -4.167 1.00 0.00 C ATOM 30 CE LYS A 3 -24.393 6.150 -3.438 1.00 0.00 C ATOM 31 NZ LYS A 3 -23.072 5.985 -2.770 1.00 0.00 N ATOM 0 H LYS A 3 -29.006 8.485 -2.493 1.00 0.00 H new ATOM 0 HA LYS A 3 -27.050 6.342 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -27.823 8.405 -4.485 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -26.567 9.226 -3.579 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -26.194 6.691 -5.215 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -25.733 8.305 -5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -23.706 7.550 -4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -24.341 8.296 -3.459 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -25.187 6.079 -2.695 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -24.546 5.336 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -22.652 5.076 -3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -22.440 6.761 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -23.200 6.002 -1.738 1.00 0.00 H new ATOM 45 N SER A 4 -26.570 7.165 -0.368 1.00 0.00 N ATOM 46 CA SER A 4 -25.785 7.445 0.829 1.00 0.00 C ATOM 47 C SER A 4 -24.492 6.638 0.833 1.00 0.00 C ATOM 48 O SER A 4 -24.186 5.933 -0.129 1.00 0.00 O ATOM 49 CB SER A 4 -26.601 7.131 2.085 1.00 0.00 C ATOM 50 OG SER A 4 -25.856 7.405 3.259 1.00 0.00 O ATOM 0 H SER A 4 -27.304 6.468 -0.237 1.00 0.00 H new ATOM 0 HA SER A 4 -25.530 8.505 0.826 1.00 0.00 H new ATOM 0 HB2 SER A 4 -27.516 7.723 2.085 1.00 0.00 H new ATOM 0 HB3 SER A 4 -26.899 6.083 2.076 1.00 0.00 H new ATOM 0 HG SER A 4 -25.493 6.569 3.618 1.00 0.00 H new ATOM 56 N ASP A 5 -23.738 6.743 1.923 1.00 0.00 N ATOM 57 CA ASP A 5 -22.477 6.021 2.059 1.00 0.00 C ATOM 58 C ASP A 5 -21.573 6.255 0.851 1.00 0.00 C ATOM 59 O ASP A 5 -20.814 5.372 0.451 1.00 0.00 O ATOM 60 CB ASP A 5 -22.740 4.525 2.231 1.00 0.00 C ATOM 61 CG ASP A 5 -23.580 4.223 3.457 1.00 0.00 C ATOM 62 OD1 ASP A 5 -24.722 4.720 3.531 1.00 0.00 O ATOM 63 OD2 ASP A 5 -23.093 3.491 4.344 1.00 0.00 O ATOM 0 H ASP A 5 -23.979 7.323 2.727 1.00 0.00 H new ATOM 0 HA ASP A 5 -21.967 6.400 2.945 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -23.246 4.144 1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -21.789 3.998 2.307 1.00 0.00 H new ATOM 68 N LEU A 6 -21.661 7.449 0.274 1.00 0.00 N ATOM 69 CA LEU A 6 -20.851 7.801 -0.890 1.00 0.00 C ATOM 70 C LEU A 6 -19.376 7.978 -0.518 1.00 0.00 C ATOM 71 O LEU A 6 -18.532 8.187 -1.390 1.00 0.00 O ATOM 72 CB LEU A 6 -21.375 9.084 -1.549 1.00 0.00 C ATOM 73 CG LEU A 6 -21.105 10.385 -0.784 1.00 0.00 C ATOM 74 CD1 LEU A 6 -21.591 11.581 -1.587 1.00 0.00 C ATOM 75 CD2 LEU A 6 -21.771 10.362 0.583 1.00 0.00 C ATOM 0 H LEU A 6 -22.285 8.190 0.593 1.00 0.00 H new ATOM 0 HA LEU A 6 -20.929 6.976 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -20.930 9.169 -2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -22.451 8.984 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 6 -20.029 10.474 -0.636 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -21.393 12.497 -1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -21.067 11.615 -2.542 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -22.663 11.489 -1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -21.564 11.296 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -22.848 10.246 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -21.379 9.527 1.165 1.00 0.00 H new ATOM 87 N GLY A 7 -19.068 7.894 0.776 1.00 0.00 N ATOM 88 CA GLY A 7 -17.695 8.049 1.226 1.00 0.00 C ATOM 89 C GLY A 7 -16.795 6.892 0.826 1.00 0.00 C ATOM 90 O GLY A 7 -15.597 6.908 1.113 1.00 0.00 O ATOM 0 H GLY A 7 -19.745 7.721 1.519 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.289 8.974 0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.685 8.149 2.311 1.00 0.00 H new ATOM 94 N TYR A 8 -17.361 5.884 0.164 1.00 0.00 N ATOM 95 CA TYR A 8 -16.584 4.726 -0.263 1.00 0.00 C ATOM 96 C TYR A 8 -15.581 5.113 -1.345 1.00 0.00 C ATOM 97 O TYR A 8 -14.486 4.560 -1.416 1.00 0.00 O ATOM 98 CB TYR A 8 -17.513 3.625 -0.786 1.00 0.00 C ATOM 99 CG TYR A 8 -18.482 3.078 0.246 1.00 0.00 C ATOM 100 CD1 TYR A 8 -18.484 3.544 1.558 1.00 0.00 C ATOM 101 CD2 TYR A 8 -19.396 2.090 -0.098 1.00 0.00 C ATOM 102 CE1 TYR A 8 -19.369 3.039 2.492 1.00 0.00 C ATOM 103 CE2 TYR A 8 -20.283 1.582 0.831 1.00 0.00 C ATOM 104 CZ TYR A 8 -20.266 2.060 2.124 1.00 0.00 C ATOM 105 OH TYR A 8 -21.148 1.555 3.052 1.00 0.00 O ATOM 0 H TYR A 8 -18.349 5.847 -0.086 1.00 0.00 H new ATOM 0 HA TYR A 8 -16.035 4.351 0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.082 4.017 -1.629 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.905 2.804 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -17.783 4.312 1.850 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.413 1.712 -1.110 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -19.357 3.410 3.506 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -20.987 0.814 0.546 1.00 0.00 H new ATOM 0 HH TYR A 8 -21.615 2.294 3.495 1.00 0.00 H new ATOM 115 N THR A 9 -15.966 6.068 -2.186 1.00 0.00 N ATOM 116 CA THR A 9 -15.099 6.531 -3.265 1.00 0.00 C ATOM 117 C THR A 9 -14.064 7.528 -2.749 1.00 0.00 C ATOM 118 O THR A 9 -12.974 7.651 -3.308 1.00 0.00 O ATOM 119 CB THR A 9 -15.931 7.173 -4.377 1.00 0.00 C ATOM 120 OG1 THR A 9 -15.098 7.627 -5.428 1.00 0.00 O ATOM 121 CG2 THR A 9 -16.756 8.350 -3.903 1.00 0.00 C ATOM 0 H THR A 9 -16.871 6.536 -2.142 1.00 0.00 H new ATOM 0 HA THR A 9 -14.572 5.665 -3.667 1.00 0.00 H new ATOM 0 HB THR A 9 -16.608 6.391 -4.720 1.00 0.00 H new ATOM 0 HG1 THR A 9 -15.649 8.033 -6.130 1.00 0.00 H new ATOM 0 HG21 THR A 9 -17.322 8.759 -4.740 1.00 0.00 H new ATOM 0 HG22 THR A 9 -17.445 8.021 -3.125 1.00 0.00 H new ATOM 0 HG23 THR A 9 -16.096 9.119 -3.501 1.00 0.00 H new ATOM 129 N GLY A 10 -14.415 8.239 -1.683 1.00 0.00 N ATOM 130 CA GLY A 10 -13.509 9.219 -1.109 1.00 0.00 C ATOM 131 C GLY A 10 -12.270 8.597 -0.488 1.00 0.00 C ATOM 132 O GLY A 10 -11.343 9.308 -0.102 1.00 0.00 O ATOM 0 H GLY A 10 -15.312 8.155 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -13.205 9.921 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.039 9.793 -0.349 1.00 0.00 H new ATOM 136 N LEU A 11 -12.249 7.270 -0.388 1.00 0.00 N ATOM 137 CA LEU A 11 -11.110 6.567 0.195 1.00 0.00 C ATOM 138 C LEU A 11 -9.834 6.801 -0.613 1.00 0.00 C ATOM 139 O LEU A 11 -8.733 6.529 -0.137 1.00 0.00 O ATOM 140 CB LEU A 11 -11.409 5.067 0.294 1.00 0.00 C ATOM 141 CG LEU A 11 -11.657 4.355 -1.040 1.00 0.00 C ATOM 142 CD1 LEU A 11 -10.365 4.222 -1.833 1.00 0.00 C ATOM 143 CD2 LEU A 11 -12.283 2.988 -0.804 1.00 0.00 C ATOM 0 H LEU A 11 -13.005 6.662 -0.702 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.947 6.966 1.196 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -10.573 4.580 0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.285 4.930 0.928 1.00 0.00 H new ATOM 0 HG LEU A 11 -12.352 4.958 -1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.567 3.713 -2.776 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.959 5.213 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.642 3.644 -1.257 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.453 2.495 -1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.612 2.380 -0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -13.233 3.108 -0.284 1.00 0.00 H new ATOM 155 N THR A 12 -9.986 7.303 -1.838 1.00 0.00 N ATOM 156 CA THR A 12 -8.841 7.564 -2.702 1.00 0.00 C ATOM 157 C THR A 12 -7.998 8.716 -2.162 1.00 0.00 C ATOM 158 O THR A 12 -6.802 8.559 -1.916 1.00 0.00 O ATOM 159 CB THR A 12 -9.312 7.888 -4.121 1.00 0.00 C ATOM 160 OG1 THR A 12 -10.136 9.039 -4.125 1.00 0.00 O ATOM 161 CG2 THR A 12 -10.093 6.763 -4.765 1.00 0.00 C ATOM 0 H THR A 12 -10.889 7.536 -2.251 1.00 0.00 H new ATOM 0 HA THR A 12 -8.224 6.666 -2.724 1.00 0.00 H new ATOM 0 HB THR A 12 -8.401 8.052 -4.696 1.00 0.00 H new ATOM 0 HG1 THR A 12 -11.054 8.785 -3.893 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.397 7.059 -5.769 1.00 0.00 H new ATOM 0 HG22 THR A 12 -9.467 5.872 -4.823 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.978 6.546 -4.167 1.00 0.00 H new ATOM 169 N ASP A 13 -8.628 9.871 -1.977 1.00 0.00 N ATOM 170 CA ASP A 13 -7.931 11.045 -1.464 1.00 0.00 C ATOM 171 C ASP A 13 -7.355 10.760 -0.084 1.00 0.00 C ATOM 172 O ASP A 13 -6.221 11.135 0.222 1.00 0.00 O ATOM 173 CB ASP A 13 -8.880 12.243 -1.398 1.00 0.00 C ATOM 174 CG ASP A 13 -9.438 12.619 -2.757 1.00 0.00 C ATOM 175 OD1 ASP A 13 -9.081 11.952 -3.752 1.00 0.00 O ATOM 176 OD2 ASP A 13 -10.231 13.581 -2.828 1.00 0.00 O ATOM 0 H ASP A 13 -9.618 10.019 -2.174 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.113 11.283 -2.144 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.704 12.013 -0.722 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.351 13.098 -0.977 1.00 0.00 H new ATOM 181 N GLU A 14 -8.138 10.076 0.740 1.00 0.00 N ATOM 182 CA GLU A 14 -7.703 9.721 2.082 1.00 0.00 C ATOM 183 C GLU A 14 -6.511 8.784 2.009 1.00 0.00 C ATOM 184 O GLU A 14 -5.586 8.863 2.815 1.00 0.00 O ATOM 185 CB GLU A 14 -8.844 9.065 2.863 1.00 0.00 C ATOM 186 CG GLU A 14 -10.078 9.942 2.996 1.00 0.00 C ATOM 187 CD GLU A 14 -9.801 11.236 3.738 1.00 0.00 C ATOM 188 OE1 GLU A 14 -8.968 12.031 3.255 1.00 0.00 O ATOM 189 OE2 GLU A 14 -10.418 11.453 4.802 1.00 0.00 O ATOM 0 H GLU A 14 -9.077 9.757 0.502 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.409 10.631 2.604 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.122 8.134 2.369 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.487 8.803 3.859 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -10.463 10.173 2.003 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.857 9.388 3.519 1.00 0.00 H new ATOM 196 N GLN A 15 -6.545 7.907 1.024 1.00 0.00 N ATOM 197 CA GLN A 15 -5.469 6.947 0.815 1.00 0.00 C ATOM 198 C GLN A 15 -4.157 7.667 0.532 1.00 0.00 C ATOM 199 O GLN A 15 -3.123 7.357 1.123 1.00 0.00 O ATOM 200 CB GLN A 15 -5.812 6.008 -0.343 1.00 0.00 C ATOM 201 CG GLN A 15 -4.741 4.964 -0.617 1.00 0.00 C ATOM 202 CD GLN A 15 -4.496 4.054 0.572 1.00 0.00 C ATOM 203 OE1 GLN A 15 -4.121 4.512 1.651 1.00 0.00 O ATOM 204 NE2 GLN A 15 -4.706 2.758 0.378 1.00 0.00 N ATOM 0 H GLN A 15 -7.308 7.837 0.351 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.354 6.358 1.725 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.753 5.503 -0.124 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.970 6.599 -1.245 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.037 4.362 -1.476 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.811 5.465 -0.884 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.017 2.423 -0.534 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.557 2.097 1.141 1.00 0.00 H new ATOM 213 N ALA A 16 -4.212 8.631 -0.379 1.00 0.00 N ATOM 214 CA ALA A 16 -3.034 9.404 -0.752 1.00 0.00 C ATOM 215 C ALA A 16 -2.466 10.160 0.438 1.00 0.00 C ATOM 216 O ALA A 16 -1.257 10.167 0.669 1.00 0.00 O ATOM 217 CB ALA A 16 -3.369 10.368 -1.880 1.00 0.00 C ATOM 0 H ALA A 16 -5.063 8.897 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.272 8.705 -1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.479 10.938 -2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.715 9.806 -2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.153 11.051 -1.554 1.00 0.00 H new ATOM 223 N GLN A 17 -3.347 10.803 1.180 1.00 0.00 N ATOM 224 CA GLN A 17 -2.948 11.578 2.349 1.00 0.00 C ATOM 225 C GLN A 17 -2.311 10.691 3.417 1.00 0.00 C ATOM 226 O GLN A 17 -1.284 11.045 3.996 1.00 0.00 O ATOM 227 CB GLN A 17 -4.152 12.318 2.935 1.00 0.00 C ATOM 228 CG GLN A 17 -4.757 13.341 1.987 1.00 0.00 C ATOM 229 CD GLN A 17 -5.947 14.062 2.590 1.00 0.00 C ATOM 230 OE1 GLN A 17 -6.946 13.441 2.951 1.00 0.00 O ATOM 231 NE2 GLN A 17 -5.845 15.381 2.703 1.00 0.00 N ATOM 0 H GLN A 17 -4.350 10.806 0.996 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.204 12.305 2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.917 11.591 3.208 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.848 12.821 3.853 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.996 14.071 1.712 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.066 12.842 1.069 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.998 15.856 2.391 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.614 15.920 3.102 1.00 0.00 H new ATOM 240 N GLU A 18 -2.927 9.543 3.675 1.00 0.00 N ATOM 241 CA GLU A 18 -2.420 8.611 4.674 1.00 0.00 C ATOM 242 C GLU A 18 -1.061 8.047 4.279 1.00 0.00 C ATOM 243 O GLU A 18 -0.117 8.064 5.068 1.00 0.00 O ATOM 244 CB GLU A 18 -3.409 7.468 4.896 1.00 0.00 C ATOM 245 CG GLU A 18 -4.518 7.800 5.880 1.00 0.00 C ATOM 246 CD GLU A 18 -5.313 9.028 5.484 1.00 0.00 C ATOM 247 OE1 GLU A 18 -4.718 10.124 5.411 1.00 0.00 O ATOM 248 OE2 GLU A 18 -6.531 8.894 5.245 1.00 0.00 O ATOM 0 H GLU A 18 -3.779 9.236 3.206 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.300 9.168 5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -3.854 7.194 3.940 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -2.866 6.594 5.256 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.193 6.948 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -4.085 7.957 6.868 1.00 0.00 H new ATOM 255 N LEU A 19 -0.971 7.535 3.058 1.00 0.00 N ATOM 256 CA LEU A 19 0.272 6.952 2.572 1.00 0.00 C ATOM 257 C LEU A 19 1.345 8.019 2.389 1.00 0.00 C ATOM 258 O LEU A 19 2.495 7.831 2.786 1.00 0.00 O ATOM 259 CB LEU A 19 0.035 6.217 1.251 1.00 0.00 C ATOM 260 CG LEU A 19 -0.969 5.066 1.321 1.00 0.00 C ATOM 261 CD1 LEU A 19 -1.124 4.409 -0.042 1.00 0.00 C ATOM 262 CD2 LEU A 19 -0.536 4.043 2.361 1.00 0.00 C ATOM 0 H LEU A 19 -1.741 7.512 2.389 1.00 0.00 H new ATOM 0 HA LEU A 19 0.622 6.239 3.319 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.312 6.937 0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.988 5.826 0.894 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.936 5.471 1.619 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.842 3.592 0.027 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.480 5.145 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.161 4.018 -0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.262 3.231 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.442 3.643 2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.477 4.521 3.339 1.00 0.00 H new ATOM 274 N HIS A 20 0.965 9.140 1.786 1.00 0.00 N ATOM 275 CA HIS A 20 1.899 10.235 1.553 1.00 0.00 C ATOM 276 C HIS A 20 2.489 10.736 2.866 1.00 0.00 C ATOM 277 O HIS A 20 3.703 10.897 2.994 1.00 0.00 O ATOM 278 CB HIS A 20 1.199 11.383 0.821 1.00 0.00 C ATOM 279 CG HIS A 20 2.099 12.543 0.524 1.00 0.00 C ATOM 280 ND1 HIS A 20 3.233 12.435 -0.254 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.027 13.841 0.903 1.00 0.00 C ATOM 282 CE1 HIS A 20 3.820 13.617 -0.339 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.107 14.486 0.354 1.00 0.00 N ATOM 0 H HIS A 20 0.018 9.314 1.450 1.00 0.00 H new ATOM 0 HA HIS A 20 2.712 9.860 0.932 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.784 11.007 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.360 11.730 1.425 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.262 14.286 1.522 1.00 0.00 H new ATOM 0 HE1 HIS A 20 4.728 13.834 -0.882 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.324 15.477 0.464 1.00 0.00 H new ATOM 292 N SER A 21 1.620 10.981 3.839 1.00 0.00 N ATOM 293 CA SER A 21 2.049 11.464 5.146 1.00 0.00 C ATOM 294 C SER A 21 2.967 10.455 5.829 1.00 0.00 C ATOM 295 O SER A 21 3.988 10.826 6.407 1.00 0.00 O ATOM 296 CB SER A 21 0.835 11.747 6.032 1.00 0.00 C ATOM 297 OG SER A 21 1.234 12.214 7.309 1.00 0.00 O ATOM 0 H SER A 21 0.612 10.853 3.748 1.00 0.00 H new ATOM 0 HA SER A 21 2.606 12.389 4.996 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.196 12.489 5.553 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.242 10.839 6.142 1.00 0.00 H new ATOM 0 HG SER A 21 0.440 12.389 7.856 1.00 0.00 H new ATOM 303 N VAL A 22 2.601 9.180 5.757 1.00 0.00 N ATOM 304 CA VAL A 22 3.400 8.125 6.368 1.00 0.00 C ATOM 305 C VAL A 22 4.730 7.966 5.653 1.00 0.00 C ATOM 306 O VAL A 22 5.761 7.750 6.290 1.00 0.00 O ATOM 307 CB VAL A 22 2.654 6.775 6.374 1.00 0.00 C ATOM 308 CG1 VAL A 22 3.497 5.694 7.034 1.00 0.00 C ATOM 309 CG2 VAL A 22 1.311 6.913 7.075 1.00 0.00 C ATOM 0 H VAL A 22 1.759 8.853 5.283 1.00 0.00 H new ATOM 0 HA VAL A 22 3.582 8.423 7.400 1.00 0.00 H new ATOM 0 HB VAL A 22 2.474 6.479 5.341 1.00 0.00 H new ATOM 0 HG11 VAL A 22 2.950 4.751 7.027 1.00 0.00 H new ATOM 0 HG12 VAL A 22 4.432 5.576 6.486 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.714 5.980 8.063 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.798 5.951 7.070 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.469 7.235 8.104 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.702 7.652 6.553 1.00 0.00 H new ATOM 319 N TYR A 23 4.717 8.083 4.329 1.00 0.00 N ATOM 320 CA TYR A 23 5.948 7.959 3.566 1.00 0.00 C ATOM 321 C TYR A 23 6.929 9.042 3.993 1.00 0.00 C ATOM 322 O TYR A 23 8.092 8.763 4.267 1.00 0.00 O ATOM 323 CB TYR A 23 5.663 8.064 2.065 1.00 0.00 C ATOM 324 CG TYR A 23 4.810 6.939 1.511 1.00 0.00 C ATOM 325 CD1 TYR A 23 4.372 5.894 2.321 1.00 0.00 C ATOM 326 CD2 TYR A 23 4.444 6.923 0.170 1.00 0.00 C ATOM 327 CE1 TYR A 23 3.597 4.872 1.809 1.00 0.00 C ATOM 328 CE2 TYR A 23 3.669 5.903 -0.348 1.00 0.00 C ATOM 329 CZ TYR A 23 3.248 4.881 0.476 1.00 0.00 C ATOM 330 OH TYR A 23 2.476 3.864 -0.038 1.00 0.00 O ATOM 0 H TYR A 23 3.881 8.261 3.772 1.00 0.00 H new ATOM 0 HA TYR A 23 6.387 6.981 3.763 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.165 9.013 1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.611 8.084 1.528 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.643 5.883 3.366 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.771 7.722 -0.479 1.00 0.00 H new ATOM 0 HE1 TYR A 23 3.266 4.069 2.451 1.00 0.00 H new ATOM 0 HE2 TYR A 23 3.395 5.906 -1.393 1.00 0.00 H new ATOM 0 HH TYR A 23 2.320 4.022 -0.992 1.00 0.00 H new ATOM 340 N MET A 24 6.447 10.279 4.074 1.00 0.00 N ATOM 341 CA MET A 24 7.287 11.389 4.501 1.00 0.00 C ATOM 342 C MET A 24 7.592 11.291 5.983 1.00 0.00 C ATOM 343 O MET A 24 8.743 11.405 6.403 1.00 0.00 O ATOM 344 CB MET A 24 6.631 12.731 4.172 1.00 0.00 C ATOM 345 CG MET A 24 7.464 13.933 4.586 1.00 0.00 C ATOM 346 SD MET A 24 9.078 13.969 3.782 1.00 0.00 S ATOM 347 CE MET A 24 8.596 14.039 2.059 1.00 0.00 C ATOM 0 H MET A 24 5.485 10.535 3.851 1.00 0.00 H new ATOM 0 HA MET A 24 8.227 11.330 3.953 1.00 0.00 H new ATOM 0 HB2 MET A 24 6.444 12.781 3.099 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.662 12.783 4.667 1.00 0.00 H new ATOM 0 HG2 MET A 24 6.921 14.847 4.344 1.00 0.00 H new ATOM 0 HG3 MET A 24 7.601 13.920 5.667 1.00 0.00 H new ATOM 0 HE1 MET A 24 9.439 14.383 1.459 1.00 0.00 H new ATOM 0 HE2 MET A 24 8.294 13.046 1.725 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.761 14.730 1.942 1.00 0.00 H new ATOM 357 N SER A 25 6.554 11.050 6.766 1.00 0.00 N ATOM 358 CA SER A 25 6.706 10.901 8.201 1.00 0.00 C ATOM 359 C SER A 25 7.707 9.795 8.486 1.00 0.00 C ATOM 360 O SER A 25 8.470 9.854 9.449 1.00 0.00 O ATOM 361 CB SER A 25 5.361 10.582 8.860 1.00 0.00 C ATOM 362 OG SER A 25 4.440 11.643 8.680 1.00 0.00 O ATOM 0 H SER A 25 5.596 10.953 6.430 1.00 0.00 H new ATOM 0 HA SER A 25 7.071 11.839 8.619 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.952 9.666 8.434 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.508 10.401 9.925 1.00 0.00 H new ATOM 0 HG SER A 25 4.148 11.667 7.745 1.00 0.00 H new ATOM 368 N GLY A 26 7.689 8.779 7.627 1.00 0.00 N ATOM 369 CA GLY A 26 8.595 7.657 7.790 1.00 0.00 C ATOM 370 C GLY A 26 9.265 7.247 6.493 1.00 0.00 C ATOM 371 O GLY A 26 9.143 6.100 6.061 1.00 0.00 O ATOM 0 H GLY A 26 7.065 8.713 6.823 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.360 7.917 8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 26 8.044 6.807 8.193 1.00 0.00 H new ATOM 375 N LEU A 27 9.978 8.181 5.867 1.00 0.00 N ATOM 376 CA LEU A 27 10.670 7.899 4.612 1.00 0.00 C ATOM 377 C LEU A 27 11.555 6.662 4.732 1.00 0.00 C ATOM 378 O LEU A 27 11.829 5.986 3.740 1.00 0.00 O ATOM 379 CB LEU A 27 11.496 9.113 4.175 1.00 0.00 C ATOM 380 CG LEU A 27 12.485 9.650 5.215 1.00 0.00 C ATOM 381 CD1 LEU A 27 13.611 8.656 5.459 1.00 0.00 C ATOM 382 CD2 LEU A 27 13.042 10.995 4.771 1.00 0.00 C ATOM 0 H LEU A 27 10.091 9.136 6.207 1.00 0.00 H new ATOM 0 HA LEU A 27 9.917 7.695 3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 27 12.051 8.847 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.812 9.916 3.902 1.00 0.00 H new ATOM 0 HG LEU A 27 11.951 9.789 6.155 1.00 0.00 H new ATOM 0 HD11 LEU A 27 14.299 9.061 6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 27 13.195 7.717 5.824 1.00 0.00 H new ATOM 0 HD13 LEU A 27 14.147 8.477 4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.743 11.364 5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 27 13.558 10.879 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 27 12.225 11.707 4.657 1.00 0.00 H new ATOM 394 N TRP A 28 11.992 6.363 5.951 1.00 0.00 N ATOM 395 CA TRP A 28 12.834 5.198 6.192 1.00 0.00 C ATOM 396 C TRP A 28 12.032 3.907 6.030 1.00 0.00 C ATOM 397 O TRP A 28 12.602 2.823 5.897 1.00 0.00 O ATOM 398 CB TRP A 28 13.444 5.264 7.595 1.00 0.00 C ATOM 399 CG TRP A 28 14.352 4.112 7.905 1.00 0.00 C ATOM 400 CD1 TRP A 28 15.484 3.757 7.230 1.00 0.00 C ATOM 401 CD2 TRP A 28 14.205 3.166 8.971 1.00 0.00 C ATOM 402 NE1 TRP A 28 16.049 2.646 7.809 1.00 0.00 N ATOM 403 CE2 TRP A 28 15.283 2.265 8.879 1.00 0.00 C ATOM 404 CE3 TRP A 28 13.267 2.993 9.992 1.00 0.00 C ATOM 405 CZ2 TRP A 28 15.447 1.209 9.771 1.00 0.00 C ATOM 406 CZ3 TRP A 28 13.432 1.943 10.877 1.00 0.00 C ATOM 407 CH2 TRP A 28 14.515 1.064 10.762 1.00 0.00 C ATOM 0 H TRP A 28 11.778 6.910 6.785 1.00 0.00 H new ATOM 0 HA TRP A 28 13.638 5.201 5.456 1.00 0.00 H new ATOM 0 HB2 TRP A 28 14.002 6.195 7.697 1.00 0.00 H new ATOM 0 HB3 TRP A 28 12.641 5.292 8.331 1.00 0.00 H new ATOM 0 HD1 TRP A 28 15.878 4.274 6.367 1.00 0.00 H new ATOM 0 HE1 TRP A 28 16.900 2.181 7.493 1.00 0.00 H new ATOM 0 HE3 TRP A 28 12.428 3.667 10.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 16.281 0.528 9.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 12.713 1.799 11.670 1.00 0.00 H new ATOM 0 HH2 TRP A 28 14.617 0.255 11.470 1.00 0.00 H new ATOM 418 N LEU A 29 10.706 4.032 6.039 1.00 0.00 N ATOM 419 CA LEU A 29 9.824 2.879 5.891 1.00 0.00 C ATOM 420 C LEU A 29 9.937 2.278 4.492 1.00 0.00 C ATOM 421 O LEU A 29 9.666 1.094 4.293 1.00 0.00 O ATOM 422 CB LEU A 29 8.375 3.281 6.171 1.00 0.00 C ATOM 423 CG LEU A 29 8.111 3.812 7.582 1.00 0.00 C ATOM 424 CD1 LEU A 29 6.646 4.180 7.749 1.00 0.00 C ATOM 425 CD2 LEU A 29 8.527 2.784 8.623 1.00 0.00 C ATOM 0 H LEU A 29 10.220 4.922 6.147 1.00 0.00 H new ATOM 0 HA LEU A 29 10.132 2.124 6.614 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.080 4.044 5.451 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.734 2.416 5.999 1.00 0.00 H new ATOM 0 HG LEU A 29 8.708 4.712 7.729 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.478 4.555 8.758 1.00 0.00 H new ATOM 0 HD12 LEU A 29 6.380 4.951 7.026 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.028 3.298 7.582 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.333 3.177 9.621 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.956 1.867 8.477 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.591 2.570 8.518 1.00 0.00 H new ATOM 437 N PHE A 30 10.329 3.104 3.526 1.00 0.00 N ATOM 438 CA PHE A 30 10.469 2.655 2.145 1.00 0.00 C ATOM 439 C PHE A 30 11.466 1.504 2.047 1.00 0.00 C ATOM 440 O PHE A 30 11.275 0.568 1.274 1.00 0.00 O ATOM 441 CB PHE A 30 10.924 3.816 1.256 1.00 0.00 C ATOM 442 CG PHE A 30 10.924 3.509 -0.220 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.356 2.341 -0.712 1.00 0.00 C ATOM 444 CD2 PHE A 30 11.490 4.400 -1.118 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.357 2.071 -2.067 1.00 0.00 C ATOM 446 CE2 PHE A 30 11.493 4.134 -2.474 1.00 0.00 C ATOM 447 CZ PHE A 30 10.926 2.968 -2.950 1.00 0.00 C ATOM 0 H PHE A 30 10.555 4.087 3.674 1.00 0.00 H new ATOM 0 HA PHE A 30 9.497 2.301 1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 30 10.274 4.672 1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.930 4.112 1.553 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.908 1.636 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 30 11.935 5.314 -0.753 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.913 1.158 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 30 11.939 4.838 -3.161 1.00 0.00 H new ATOM 0 HZ PHE A 30 10.928 2.758 -4.009 1.00 0.00 H new ATOM 457 N SER A 31 12.529 1.579 2.839 1.00 0.00 N ATOM 458 CA SER A 31 13.554 0.540 2.841 1.00 0.00 C ATOM 459 C SER A 31 12.961 -0.803 3.255 1.00 0.00 C ATOM 460 O SER A 31 13.266 -1.839 2.660 1.00 0.00 O ATOM 461 CB SER A 31 14.696 0.922 3.785 1.00 0.00 C ATOM 462 OG SER A 31 15.701 -0.076 3.798 1.00 0.00 O ATOM 0 H SER A 31 12.704 2.347 3.487 1.00 0.00 H new ATOM 0 HA SER A 31 13.947 0.447 1.829 1.00 0.00 H new ATOM 0 HB2 SER A 31 15.127 1.873 3.473 1.00 0.00 H new ATOM 0 HB3 SER A 31 14.307 1.064 4.793 1.00 0.00 H new ATOM 0 HG SER A 31 16.420 0.192 4.407 1.00 0.00 H new ATOM 468 N ALA A 32 12.092 -0.775 4.262 1.00 0.00 N ATOM 469 CA ALA A 32 11.433 -1.985 4.735 1.00 0.00 C ATOM 470 C ALA A 32 10.478 -2.466 3.665 1.00 0.00 C ATOM 471 O ALA A 32 10.367 -3.656 3.375 1.00 0.00 O ATOM 472 CB ALA A 32 10.696 -1.722 6.039 1.00 0.00 C ATOM 0 H ALA A 32 11.829 0.073 4.765 1.00 0.00 H new ATOM 0 HA ALA A 32 12.179 -2.755 4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.211 -2.639 6.374 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.405 -1.388 6.797 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.943 -0.950 5.882 1.00 0.00 H new ATOM 478 N VAL A 33 9.808 -1.497 3.075 1.00 0.00 N ATOM 479 CA VAL A 33 8.862 -1.728 2.009 1.00 0.00 C ATOM 480 C VAL A 33 9.543 -2.400 0.817 1.00 0.00 C ATOM 481 O VAL A 33 8.998 -3.327 0.217 1.00 0.00 O ATOM 482 CB VAL A 33 8.256 -0.379 1.585 1.00 0.00 C ATOM 483 CG1 VAL A 33 7.589 -0.469 0.217 1.00 0.00 C ATOM 484 CG2 VAL A 33 7.261 0.101 2.631 1.00 0.00 C ATOM 0 H VAL A 33 9.909 -0.514 3.328 1.00 0.00 H new ATOM 0 HA VAL A 33 8.074 -2.393 2.362 1.00 0.00 H new ATOM 0 HB VAL A 33 9.068 0.344 1.508 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.172 0.502 -0.049 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.327 -0.764 -0.529 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.790 -1.210 0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.839 1.057 2.320 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.461 -0.632 2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.769 0.223 3.588 1.00 0.00 H new ATOM 494 N ALA A 34 10.737 -1.920 0.483 1.00 0.00 N ATOM 495 CA ALA A 34 11.499 -2.462 -0.636 1.00 0.00 C ATOM 496 C ALA A 34 11.945 -3.897 -0.369 1.00 0.00 C ATOM 497 O ALA A 34 11.778 -4.773 -1.217 1.00 0.00 O ATOM 498 CB ALA A 34 12.705 -1.581 -0.924 1.00 0.00 C ATOM 0 H ALA A 34 11.199 -1.154 0.974 1.00 0.00 H new ATOM 0 HA ALA A 34 10.847 -2.474 -1.509 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.267 -1.995 -1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.369 -0.575 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.345 -1.541 -0.043 1.00 0.00 H new ATOM 504 N ILE A 35 12.518 -4.132 0.809 1.00 0.00 N ATOM 505 CA ILE A 35 12.990 -5.467 1.167 1.00 0.00 C ATOM 506 C ILE A 35 11.824 -6.432 1.328 1.00 0.00 C ATOM 507 O ILE A 35 11.819 -7.523 0.753 1.00 0.00 O ATOM 508 CB ILE A 35 13.821 -5.444 2.468 1.00 0.00 C ATOM 509 CG1 ILE A 35 14.403 -6.830 2.754 1.00 0.00 C ATOM 510 CG2 ILE A 35 12.986 -4.962 3.644 1.00 0.00 C ATOM 511 CD1 ILE A 35 15.321 -7.337 1.663 1.00 0.00 C ATOM 0 H ILE A 35 12.666 -3.422 1.526 1.00 0.00 H new ATOM 0 HA ILE A 35 13.628 -5.809 0.352 1.00 0.00 H new ATOM 0 HB ILE A 35 14.643 -4.742 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 35 14.953 -6.797 3.694 1.00 0.00 H new ATOM 0 HG13 ILE A 35 13.585 -7.538 2.888 1.00 0.00 H new ATOM 0 HG21 ILE A 35 13.597 -4.956 4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 35 12.624 -3.953 3.444 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.137 -5.630 3.785 1.00 0.00 H new ATOM 0 HD11 ILE A 35 15.696 -8.324 1.933 1.00 0.00 H new ATOM 0 HD12 ILE A 35 14.770 -7.402 0.725 1.00 0.00 H new ATOM 0 HD13 ILE A 35 16.159 -6.650 1.544 1.00 0.00 H new ATOM 523 N VAL A 36 10.836 -6.021 2.107 1.00 0.00 N ATOM 524 CA VAL A 36 9.654 -6.844 2.343 1.00 0.00 C ATOM 525 C VAL A 36 8.946 -7.158 1.029 1.00 0.00 C ATOM 526 O VAL A 36 8.619 -8.312 0.750 1.00 0.00 O ATOM 527 CB VAL A 36 8.662 -6.154 3.304 1.00 0.00 C ATOM 528 CG1 VAL A 36 7.431 -7.024 3.529 1.00 0.00 C ATOM 529 CG2 VAL A 36 9.340 -5.830 4.627 1.00 0.00 C ATOM 0 H VAL A 36 10.827 -5.122 2.588 1.00 0.00 H new ATOM 0 HA VAL A 36 9.996 -7.771 2.804 1.00 0.00 H new ATOM 0 HB VAL A 36 8.337 -5.220 2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.747 -6.517 4.209 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.931 -7.201 2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.733 -7.977 3.962 1.00 0.00 H new ATOM 0 HG21 VAL A 36 8.626 -5.344 5.292 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.697 -6.751 5.088 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.183 -5.163 4.450 1.00 0.00 H new ATOM 539 N ALA A 37 8.718 -6.126 0.223 1.00 0.00 N ATOM 540 CA ALA A 37 8.055 -6.295 -1.063 1.00 0.00 C ATOM 541 C ALA A 37 8.847 -7.239 -1.961 1.00 0.00 C ATOM 542 O ALA A 37 8.275 -8.081 -2.652 1.00 0.00 O ATOM 543 CB ALA A 37 7.870 -4.946 -1.743 1.00 0.00 C ATOM 0 H ALA A 37 8.983 -5.165 0.438 1.00 0.00 H new ATOM 0 HA ALA A 37 7.074 -6.736 -0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 37 7.373 -5.087 -2.703 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.260 -4.300 -1.111 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.844 -4.483 -1.903 1.00 0.00 H new ATOM 549 N HIS A 38 10.169 -7.096 -1.939 1.00 0.00 N ATOM 550 CA HIS A 38 11.046 -7.937 -2.745 1.00 0.00 C ATOM 551 C HIS A 38 10.860 -9.408 -2.383 1.00 0.00 C ATOM 552 O HIS A 38 10.780 -10.270 -3.259 1.00 0.00 O ATOM 553 CB HIS A 38 12.507 -7.528 -2.539 1.00 0.00 C ATOM 554 CG HIS A 38 13.471 -8.280 -3.405 1.00 0.00 C ATOM 555 ND1 HIS A 38 14.837 -8.103 -3.337 1.00 0.00 N ATOM 556 CD2 HIS A 38 13.262 -9.210 -4.366 1.00 0.00 C ATOM 557 CE1 HIS A 38 15.426 -8.892 -4.217 1.00 0.00 C ATOM 558 NE2 HIS A 38 14.492 -9.575 -4.855 1.00 0.00 N ATOM 0 H HIS A 38 10.657 -6.404 -1.370 1.00 0.00 H new ATOM 0 HA HIS A 38 10.784 -7.801 -3.794 1.00 0.00 H new ATOM 0 HB2 HIS A 38 12.608 -6.461 -2.739 1.00 0.00 H new ATOM 0 HB3 HIS A 38 12.774 -7.683 -1.494 1.00 0.00 H new ATOM 0 HD2 HIS A 38 12.305 -9.594 -4.688 1.00 0.00 H new ATOM 0 HE1 HIS A 38 16.490 -8.966 -4.386 1.00 0.00 H new ATOM 0 HE2 HIS A 38 14.658 -10.262 -5.591 1.00 0.00 H new ATOM 567 N LEU A 39 10.789 -9.688 -1.087 1.00 0.00 N ATOM 568 CA LEU A 39 10.609 -11.053 -0.612 1.00 0.00 C ATOM 569 C LEU A 39 9.233 -11.585 -1.005 1.00 0.00 C ATOM 570 O LEU A 39 9.105 -12.711 -1.484 1.00 0.00 O ATOM 571 CB LEU A 39 10.780 -11.118 0.907 1.00 0.00 C ATOM 572 CG LEU A 39 12.157 -10.695 1.420 1.00 0.00 C ATOM 573 CD1 LEU A 39 12.213 -10.793 2.937 1.00 0.00 C ATOM 574 CD2 LEU A 39 13.244 -11.551 0.788 1.00 0.00 C ATOM 0 H LEU A 39 10.853 -8.988 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 39 11.370 -11.677 -1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 39 10.025 -10.483 1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.584 -12.138 1.237 1.00 0.00 H new ATOM 0 HG LEU A 39 12.328 -9.656 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 39 13.200 -10.488 3.285 1.00 0.00 H new ATOM 0 HD12 LEU A 39 11.457 -10.139 3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 39 12.022 -11.822 3.242 1.00 0.00 H new ATOM 0 HD21 LEU A 39 14.218 -11.238 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 39 13.077 -12.598 1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 39 13.217 -11.432 -0.295 1.00 0.00 H new ATOM 586 N ALA A 40 8.207 -10.764 -0.800 1.00 0.00 N ATOM 587 CA ALA A 40 6.842 -11.156 -1.133 1.00 0.00 C ATOM 588 C ALA A 40 6.733 -11.546 -2.602 1.00 0.00 C ATOM 589 O ALA A 40 6.178 -12.596 -2.937 1.00 0.00 O ATOM 590 CB ALA A 40 5.874 -10.027 -0.811 1.00 0.00 C ATOM 0 H ALA A 40 8.295 -9.827 -0.407 1.00 0.00 H new ATOM 0 HA ALA A 40 6.579 -12.025 -0.530 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.859 -10.334 -1.065 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.927 -9.794 0.253 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.141 -9.143 -1.390 1.00 0.00 H new ATOM 596 N VAL A 41 7.273 -10.707 -3.479 1.00 0.00 N ATOM 597 CA VAL A 41 7.235 -10.989 -4.905 1.00 0.00 C ATOM 598 C VAL A 41 8.019 -12.253 -5.211 1.00 0.00 C ATOM 599 O VAL A 41 7.605 -13.068 -6.035 1.00 0.00 O ATOM 600 CB VAL A 41 7.781 -9.814 -5.743 1.00 0.00 C ATOM 601 CG1 VAL A 41 9.226 -9.513 -5.376 1.00 0.00 C ATOM 602 CG2 VAL A 41 7.647 -10.107 -7.230 1.00 0.00 C ATOM 0 H VAL A 41 7.738 -9.834 -3.229 1.00 0.00 H new ATOM 0 HA VAL A 41 6.190 -11.132 -5.180 1.00 0.00 H new ATOM 0 HB VAL A 41 7.186 -8.929 -5.517 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.589 -8.681 -5.980 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.286 -9.248 -4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.840 -10.393 -5.565 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.038 -9.266 -7.803 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.211 -11.007 -7.476 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.596 -10.258 -7.478 1.00 0.00 H new ATOM 612 N TYR A 42 9.138 -12.430 -4.519 1.00 0.00 N ATOM 613 CA TYR A 42 9.954 -13.619 -4.702 1.00 0.00 C ATOM 614 C TYR A 42 9.122 -14.852 -4.364 1.00 0.00 C ATOM 615 O TYR A 42 9.312 -15.924 -4.936 1.00 0.00 O ATOM 616 CB TYR A 42 11.197 -13.558 -3.808 1.00 0.00 C ATOM 617 CG TYR A 42 12.206 -14.664 -4.061 1.00 0.00 C ATOM 618 CD1 TYR A 42 12.075 -15.531 -5.141 1.00 0.00 C ATOM 619 CD2 TYR A 42 13.296 -14.832 -3.217 1.00 0.00 C ATOM 620 CE1 TYR A 42 13.000 -16.533 -5.368 1.00 0.00 C ATOM 621 CE2 TYR A 42 14.226 -15.831 -3.438 1.00 0.00 C ATOM 622 CZ TYR A 42 14.072 -16.679 -4.515 1.00 0.00 C ATOM 623 OH TYR A 42 14.995 -17.674 -4.738 1.00 0.00 O ATOM 0 H TYR A 42 9.498 -11.769 -3.831 1.00 0.00 H new ATOM 0 HA TYR A 42 10.283 -13.674 -5.740 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.687 -12.595 -3.953 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.882 -13.601 -2.765 1.00 0.00 H new ATOM 0 HD1 TYR A 42 11.237 -15.419 -5.813 1.00 0.00 H new ATOM 0 HD2 TYR A 42 13.420 -14.170 -2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 42 12.883 -17.199 -6.210 1.00 0.00 H new ATOM 0 HE2 TYR A 42 15.068 -15.947 -2.771 1.00 0.00 H new ATOM 0 HH TYR A 42 15.688 -17.639 -4.046 1.00 0.00 H new ATOM 633 N ILE A 43 8.185 -14.676 -3.433 1.00 0.00 N ATOM 634 CA ILE A 43 7.298 -15.758 -3.018 1.00 0.00 C ATOM 635 C ILE A 43 6.139 -15.920 -3.998 1.00 0.00 C ATOM 636 O ILE A 43 5.545 -16.993 -4.104 1.00 0.00 O ATOM 637 CB ILE A 43 6.740 -15.520 -1.597 1.00 0.00 C ATOM 638 CG1 ILE A 43 7.881 -15.485 -0.579 1.00 0.00 C ATOM 639 CG2 ILE A 43 5.730 -16.600 -1.226 1.00 0.00 C ATOM 640 CD1 ILE A 43 7.421 -15.204 0.835 1.00 0.00 C ATOM 0 H ILE A 43 8.022 -13.792 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 43 7.892 -16.672 -3.010 1.00 0.00 H new ATOM 0 HB ILE A 43 6.230 -14.557 -1.585 1.00 0.00 H new ATOM 0 HG12 ILE A 43 8.404 -16.441 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 43 8.600 -14.722 -0.877 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.350 -16.413 -0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.903 -16.584 -1.936 1.00 0.00 H new ATOM 0 HG23 ILE A 43 6.214 -17.576 -1.255 1.00 0.00 H new ATOM 0 HD11 ILE A 43 8.283 -15.194 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 43 6.923 -14.235 0.870 1.00 0.00 H new ATOM 0 HD13 ILE A 43 6.725 -15.981 1.152 1.00 0.00 H new ATOM 652 N TRP A 44 5.813 -14.841 -4.704 1.00 0.00 N ATOM 653 CA TRP A 44 4.717 -14.856 -5.667 1.00 0.00 C ATOM 654 C TRP A 44 5.042 -15.725 -6.883 1.00 0.00 C ATOM 655 O TRP A 44 4.148 -16.333 -7.472 1.00 0.00 O ATOM 656 CB TRP A 44 4.395 -13.428 -6.118 1.00 0.00 C ATOM 657 CG TRP A 44 3.248 -13.347 -7.080 1.00 0.00 C ATOM 658 CD1 TRP A 44 3.174 -13.913 -8.321 1.00 0.00 C ATOM 659 CD2 TRP A 44 2.009 -12.655 -6.880 1.00 0.00 C ATOM 660 NE1 TRP A 44 1.966 -13.617 -8.904 1.00 0.00 N ATOM 661 CE2 TRP A 44 1.233 -12.846 -8.039 1.00 0.00 C ATOM 662 CE3 TRP A 44 1.481 -11.894 -5.833 1.00 0.00 C ATOM 663 CZ2 TRP A 44 -0.043 -12.304 -8.178 1.00 0.00 C ATOM 664 CZ3 TRP A 44 0.215 -11.357 -5.973 1.00 0.00 C ATOM 665 CH2 TRP A 44 -0.534 -11.564 -7.139 1.00 0.00 C ATOM 0 H TRP A 44 6.293 -13.944 -4.627 1.00 0.00 H new ATOM 0 HA TRP A 44 3.848 -15.288 -5.171 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.167 -12.822 -5.241 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.280 -12.995 -6.584 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.952 -14.507 -8.777 1.00 0.00 H new ATOM 0 HE1 TRP A 44 1.664 -13.921 -9.829 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.052 -11.729 -4.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -0.623 -12.463 -9.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.204 -10.768 -5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.520 -11.130 -7.218 1.00 0.00 H new ATOM 676 N ARG A 45 6.315 -15.771 -7.269 1.00 0.00 N ATOM 677 CA ARG A 45 6.724 -16.559 -8.430 1.00 0.00 C ATOM 678 C ARG A 45 6.507 -18.057 -8.201 1.00 0.00 C ATOM 679 O ARG A 45 5.832 -18.713 -8.996 1.00 0.00 O ATOM 680 CB ARG A 45 8.186 -16.276 -8.794 1.00 0.00 C ATOM 681 CG ARG A 45 8.685 -17.085 -9.981 1.00 0.00 C ATOM 682 CD ARG A 45 10.143 -16.787 -10.286 1.00 0.00 C ATOM 683 NE ARG A 45 10.636 -17.566 -11.418 1.00 0.00 N ATOM 684 CZ ARG A 45 11.882 -17.495 -11.883 1.00 0.00 C ATOM 685 NH1 ARG A 45 12.764 -16.681 -11.315 1.00 0.00 N ATOM 686 NH2 ARG A 45 12.247 -18.240 -12.916 1.00 0.00 N ATOM 0 H ARG A 45 7.075 -15.277 -6.801 1.00 0.00 H new ATOM 0 HA ARG A 45 6.094 -16.257 -9.267 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.298 -15.215 -9.016 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.815 -16.489 -7.930 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.566 -18.148 -9.773 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.076 -16.861 -10.857 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.259 -15.724 -10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.749 -17.003 -9.406 1.00 0.00 H new ATOM 0 HE ARG A 45 9.987 -18.203 -11.881 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.489 -16.106 -10.519 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.717 -16.630 -11.675 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.574 -18.868 -13.355 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.201 -18.186 -13.272 1.00 0.00 H new ATOM 700 N PRO A 46 7.068 -18.628 -7.118 1.00 0.00 N ATOM 701 CA PRO A 46 6.916 -20.054 -6.813 1.00 0.00 C ATOM 702 C PRO A 46 5.524 -20.390 -6.286 1.00 0.00 C ATOM 703 O PRO A 46 5.190 -21.559 -6.089 1.00 0.00 O ATOM 704 CB PRO A 46 7.976 -20.317 -5.729 1.00 0.00 C ATOM 705 CG PRO A 46 8.784 -19.062 -5.636 1.00 0.00 C ATOM 706 CD PRO A 46 7.886 -17.956 -6.105 1.00 0.00 C ATOM 0 HA PRO A 46 7.043 -20.669 -7.704 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.508 -20.552 -4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.604 -21.168 -5.994 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.117 -18.887 -4.613 1.00 0.00 H new ATOM 0 HG3 PRO A 46 9.679 -19.127 -6.255 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.279 -17.553 -5.294 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.451 -17.124 -6.525 1.00 0.00 H new ATOM 714 N TRP A 47 4.713 -19.361 -6.058 1.00 0.00 N ATOM 715 CA TRP A 47 3.359 -19.550 -5.554 1.00 0.00 C ATOM 716 C TRP A 47 2.372 -19.696 -6.701 1.00 0.00 C ATOM 717 O TRP A 47 1.466 -20.528 -6.659 1.00 0.00 O ATOM 718 CB TRP A 47 2.957 -18.366 -4.677 1.00 0.00 C ATOM 719 CG TRP A 47 1.598 -18.510 -4.062 1.00 0.00 C ATOM 720 CD1 TRP A 47 0.408 -18.635 -4.721 1.00 0.00 C ATOM 721 CD2 TRP A 47 1.288 -18.543 -2.665 1.00 0.00 C ATOM 722 NE1 TRP A 47 -0.621 -18.745 -3.818 1.00 0.00 N ATOM 723 CE2 TRP A 47 -0.107 -18.691 -2.549 1.00 0.00 C ATOM 724 CE3 TRP A 47 2.055 -18.464 -1.499 1.00 0.00 C ATOM 725 CZ2 TRP A 47 -0.749 -18.761 -1.315 1.00 0.00 C ATOM 726 CZ3 TRP A 47 1.417 -18.532 -0.275 1.00 0.00 C ATOM 727 CH2 TRP A 47 0.027 -18.681 -0.191 1.00 0.00 C ATOM 0 H TRP A 47 4.972 -18.387 -6.215 1.00 0.00 H new ATOM 0 HA TRP A 47 3.340 -20.464 -4.960 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.695 -18.245 -3.884 1.00 0.00 H new ATOM 0 HB3 TRP A 47 2.981 -17.456 -5.276 1.00 0.00 H new ATOM 0 HD1 TRP A 47 0.293 -18.646 -5.795 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.608 -18.850 -4.054 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.128 -18.352 -1.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.821 -18.874 -1.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 2.000 -18.469 0.632 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -0.442 -18.734 0.781 1.00 0.00 H new ATOM 738 N PHE A 48 2.568 -18.874 -7.721 1.00 0.00 N ATOM 739 CA PHE A 48 1.714 -18.872 -8.912 1.00 0.00 C ATOM 740 C PHE A 48 0.245 -19.080 -8.551 1.00 0.00 C ATOM 741 O PHE A 48 -0.191 -20.250 -8.490 1.00 0.00 O ATOM 742 CB PHE A 48 2.168 -19.937 -9.922 1.00 0.00 C ATOM 743 CG PHE A 48 2.129 -21.349 -9.403 1.00 0.00 C ATOM 744 CD1 PHE A 48 3.071 -21.798 -8.490 1.00 0.00 C ATOM 745 CD2 PHE A 48 1.146 -22.228 -9.832 1.00 0.00 C ATOM 746 CE1 PHE A 48 3.033 -23.096 -8.016 1.00 0.00 C ATOM 747 CE2 PHE A 48 1.104 -23.527 -9.360 1.00 0.00 C ATOM 748 CZ PHE A 48 2.049 -23.961 -8.452 1.00 0.00 C ATOM 749 OXT PHE A 48 -0.458 -18.071 -8.333 1.00 0.00 O ATOM 0 H PHE A 48 3.322 -18.188 -7.752 1.00 0.00 H new ATOM 0 HA PHE A 48 1.813 -17.890 -9.375 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.536 -19.872 -10.808 1.00 0.00 H new ATOM 0 HB3 PHE A 48 3.186 -19.708 -10.239 1.00 0.00 H new ATOM 0 HD1 PHE A 48 3.843 -21.126 -8.145 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.405 -21.894 -10.543 1.00 0.00 H new ATOM 0 HE1 PHE A 48 3.773 -23.433 -7.305 1.00 0.00 H new ATOM 0 HE2 PHE A 48 0.333 -24.201 -9.701 1.00 0.00 H new ATOM 0 HZ PHE A 48 2.019 -24.976 -8.083 1.00 0.00 H new TER 759 PHE A 48