USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 375 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 15 GLN : amide:sc= -2.63! K(o=-5.3!,f=2.2) USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= -2.62! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 173:sc= -0.0345 (180deg=-0.0614) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 40 LYS NZ :NH3+ -164:sc=-0.00244 (180deg=-0.165) USER MOD Single : A 43 LYS NZ :NH3+ 145:sc= -0.292 (180deg=-1.41!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 36:sc= 0.378 USER MOD Single : A 47 SER OG : rot -130:sc= -2.01! USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot -31:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.891 5.470 -10.444 1.00 0.00 N ATOM 2 CA ALA A 1 3.058 4.770 -9.834 1.00 0.00 C ATOM 3 C ALA A 1 3.416 3.544 -10.676 1.00 0.00 C ATOM 4 O ALA A 1 2.933 2.454 -10.439 1.00 0.00 O ATOM 5 CB ALA A 1 2.703 4.327 -8.414 1.00 0.00 C ATOM 0 H1 ALA A 1 1.648 6.303 -9.871 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.133 5.772 -11.409 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.077 4.824 -10.477 1.00 0.00 H new ATOM 0 HA ALA A 1 3.910 5.449 -9.800 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.556 3.815 -7.968 1.00 0.00 H new ATOM 0 HB2 ALA A 1 2.449 5.200 -7.813 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.850 3.649 -8.447 1.00 0.00 H new ATOM 13 N GLU A 2 4.260 3.711 -11.657 1.00 0.00 N ATOM 14 CA GLU A 2 4.650 2.554 -12.513 1.00 0.00 C ATOM 15 C GLU A 2 5.604 1.645 -11.735 1.00 0.00 C ATOM 16 O GLU A 2 6.605 2.087 -11.207 1.00 0.00 O ATOM 17 CB GLU A 2 5.350 3.066 -13.774 1.00 0.00 C ATOM 18 CG GLU A 2 4.535 2.674 -15.008 1.00 0.00 C ATOM 19 CD GLU A 2 4.567 3.817 -16.023 1.00 0.00 C ATOM 20 OE1 GLU A 2 3.810 4.758 -15.851 1.00 0.00 O ATOM 21 OE2 GLU A 2 5.349 3.733 -16.956 1.00 0.00 O ATOM 0 H GLU A 2 4.697 4.599 -11.903 1.00 0.00 H new ATOM 0 HA GLU A 2 3.759 1.992 -12.794 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.459 4.149 -13.727 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.354 2.647 -13.841 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.943 1.766 -15.453 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.506 2.455 -14.723 1.00 0.00 H new ATOM 28 N GLY A 3 5.303 0.379 -11.660 1.00 0.00 N ATOM 29 CA GLY A 3 6.194 -0.554 -10.915 1.00 0.00 C ATOM 30 C GLY A 3 5.485 -1.894 -10.723 1.00 0.00 C ATOM 31 O GLY A 3 4.917 -2.162 -9.683 1.00 0.00 O ATOM 0 H GLY A 3 4.479 -0.050 -12.082 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.125 -0.699 -11.462 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.456 -0.128 -9.947 1.00 0.00 H new ATOM 35 N ASP A 4 5.512 -2.739 -11.717 1.00 0.00 N ATOM 36 CA ASP A 4 4.838 -4.061 -11.588 1.00 0.00 C ATOM 37 C ASP A 4 5.893 -5.160 -11.454 1.00 0.00 C ATOM 38 O ASP A 4 6.263 -5.799 -12.419 1.00 0.00 O ATOM 39 CB ASP A 4 3.984 -4.321 -12.830 1.00 0.00 C ATOM 40 CG ASP A 4 4.785 -3.970 -14.085 1.00 0.00 C ATOM 41 OD1 ASP A 4 4.908 -2.791 -14.374 1.00 0.00 O ATOM 42 OD2 ASP A 4 5.262 -4.885 -14.735 1.00 0.00 O ATOM 0 H ASP A 4 5.971 -2.571 -12.612 1.00 0.00 H new ATOM 0 HA ASP A 4 4.201 -4.060 -10.703 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.679 -5.367 -12.862 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.073 -3.724 -12.789 1.00 0.00 H new ATOM 47 N ASP A 5 6.382 -5.384 -10.265 1.00 0.00 N ATOM 48 CA ASP A 5 7.412 -6.442 -10.070 1.00 0.00 C ATOM 49 C ASP A 5 6.784 -7.633 -9.338 1.00 0.00 C ATOM 50 O ASP A 5 5.852 -7.468 -8.575 1.00 0.00 O ATOM 51 CB ASP A 5 8.566 -5.883 -9.235 1.00 0.00 C ATOM 52 CG ASP A 5 9.519 -5.100 -10.140 1.00 0.00 C ATOM 53 OD1 ASP A 5 9.059 -4.178 -10.794 1.00 0.00 O ATOM 54 OD2 ASP A 5 10.692 -5.435 -10.164 1.00 0.00 O ATOM 0 H ASP A 5 6.112 -4.880 -9.420 1.00 0.00 H new ATOM 0 HA ASP A 5 7.789 -6.766 -11.040 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.179 -5.235 -8.449 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.100 -6.696 -8.743 1.00 0.00 H new ATOM 59 N PRO A 6 7.317 -8.804 -9.596 1.00 0.00 N ATOM 60 CA PRO A 6 6.833 -10.040 -8.980 1.00 0.00 C ATOM 61 C PRO A 6 7.366 -10.167 -7.547 1.00 0.00 C ATOM 62 O PRO A 6 6.659 -9.929 -6.588 1.00 0.00 O ATOM 63 CB PRO A 6 7.406 -11.144 -9.875 1.00 0.00 C ATOM 64 CG PRO A 6 8.635 -10.517 -10.598 1.00 0.00 C ATOM 65 CD PRO A 6 8.444 -8.984 -10.524 1.00 0.00 C ATOM 0 HA PRO A 6 5.746 -10.083 -8.907 1.00 0.00 H new ATOM 0 HB2 PRO A 6 7.702 -12.011 -9.284 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.663 -11.487 -10.595 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.565 -10.817 -10.115 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.690 -10.853 -11.634 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.343 -8.488 -10.159 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.223 -8.563 -11.505 1.00 0.00 H new ATOM 73 N ALA A 7 8.607 -10.541 -7.397 1.00 0.00 N ATOM 74 CA ALA A 7 9.184 -10.684 -6.029 1.00 0.00 C ATOM 75 C ALA A 7 9.162 -9.328 -5.318 1.00 0.00 C ATOM 76 O ALA A 7 8.690 -9.207 -4.204 1.00 0.00 O ATOM 77 CB ALA A 7 10.627 -11.180 -6.135 1.00 0.00 C ATOM 0 H ALA A 7 9.247 -10.754 -8.162 1.00 0.00 H new ATOM 0 HA ALA A 7 8.593 -11.401 -5.459 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.050 -11.285 -5.136 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.644 -12.146 -6.639 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.217 -10.463 -6.705 1.00 0.00 H new ATOM 83 N LYS A 8 9.673 -8.307 -5.951 1.00 0.00 N ATOM 84 CA LYS A 8 9.684 -6.962 -5.308 1.00 0.00 C ATOM 85 C LYS A 8 8.312 -6.677 -4.696 1.00 0.00 C ATOM 86 O LYS A 8 8.207 -6.131 -3.616 1.00 0.00 O ATOM 87 CB LYS A 8 10.007 -5.895 -6.355 1.00 0.00 C ATOM 88 CG LYS A 8 10.693 -4.707 -5.675 1.00 0.00 C ATOM 89 CD LYS A 8 10.567 -3.468 -6.562 1.00 0.00 C ATOM 90 CE LYS A 8 9.409 -2.600 -6.066 1.00 0.00 C ATOM 91 NZ LYS A 8 8.542 -2.224 -7.218 1.00 0.00 N ATOM 0 H LYS A 8 10.083 -8.346 -6.884 1.00 0.00 H new ATOM 0 HA LYS A 8 10.442 -6.942 -4.525 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.655 -6.311 -7.126 1.00 0.00 H new ATOM 0 HB3 LYS A 8 9.093 -5.567 -6.850 1.00 0.00 H new ATOM 0 HG2 LYS A 8 10.238 -4.519 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 8 11.744 -4.934 -5.497 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.496 -2.898 -6.543 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.396 -3.765 -7.597 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.827 -3.142 -5.321 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.794 -1.704 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.754 -1.634 -6.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.101 -1.691 -7.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.164 -3.084 -7.663 1.00 0.00 H new ATOM 105 N ALA A 9 7.259 -7.043 -5.374 1.00 0.00 N ATOM 106 CA ALA A 9 5.898 -6.792 -4.822 1.00 0.00 C ATOM 107 C ALA A 9 5.874 -7.181 -3.343 1.00 0.00 C ATOM 108 O ALA A 9 5.702 -6.348 -2.472 1.00 0.00 O ATOM 109 CB ALA A 9 4.874 -7.629 -5.587 1.00 0.00 C ATOM 0 H ALA A 9 7.282 -7.504 -6.284 1.00 0.00 H new ATOM 0 HA ALA A 9 5.650 -5.736 -4.926 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.879 -7.445 -5.183 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.894 -7.354 -6.641 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.118 -8.686 -5.483 1.00 0.00 H new ATOM 115 N ALA A 10 6.050 -8.440 -3.050 1.00 0.00 N ATOM 116 CA ALA A 10 6.042 -8.875 -1.630 1.00 0.00 C ATOM 117 C ALA A 10 7.073 -8.064 -0.854 1.00 0.00 C ATOM 118 O ALA A 10 6.844 -7.672 0.266 1.00 0.00 O ATOM 119 CB ALA A 10 6.392 -10.360 -1.544 1.00 0.00 C ATOM 0 H ALA A 10 6.199 -9.183 -3.733 1.00 0.00 H new ATOM 0 HA ALA A 10 5.051 -8.715 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.385 -10.676 -0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 10 5.658 -10.940 -2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.383 -10.525 -1.967 1.00 0.00 H new ATOM 125 N PHE A 11 8.211 -7.802 -1.442 1.00 0.00 N ATOM 126 CA PHE A 11 9.248 -7.010 -0.725 1.00 0.00 C ATOM 127 C PHE A 11 8.572 -5.847 -0.005 1.00 0.00 C ATOM 128 O PHE A 11 8.771 -5.634 1.169 1.00 0.00 O ATOM 129 CB PHE A 11 10.270 -6.470 -1.724 1.00 0.00 C ATOM 130 CG PHE A 11 11.610 -6.343 -1.043 1.00 0.00 C ATOM 131 CD1 PHE A 11 12.445 -7.460 -0.928 1.00 0.00 C ATOM 132 CD2 PHE A 11 12.017 -5.108 -0.526 1.00 0.00 C ATOM 133 CE1 PHE A 11 13.687 -7.343 -0.295 1.00 0.00 C ATOM 134 CE2 PHE A 11 13.261 -4.990 0.108 1.00 0.00 C ATOM 135 CZ PHE A 11 14.096 -6.109 0.223 1.00 0.00 C ATOM 0 H PHE A 11 8.465 -8.102 -2.383 1.00 0.00 H new ATOM 0 HA PHE A 11 9.760 -7.645 -0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.346 -7.138 -2.582 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.948 -5.500 -2.103 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.131 -8.413 -1.328 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.372 -4.246 -0.616 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.331 -8.206 -0.206 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.576 -4.037 0.508 1.00 0.00 H new ATOM 0 HZ PHE A 11 15.055 -6.019 0.711 1.00 0.00 H new ATOM 145 N ASP A 12 7.759 -5.104 -0.697 1.00 0.00 N ATOM 146 CA ASP A 12 7.058 -3.967 -0.043 1.00 0.00 C ATOM 147 C ASP A 12 6.080 -4.515 1.000 1.00 0.00 C ATOM 148 O ASP A 12 5.898 -3.944 2.058 1.00 0.00 O ATOM 149 CB ASP A 12 6.288 -3.167 -1.097 1.00 0.00 C ATOM 150 CG ASP A 12 7.196 -2.084 -1.683 1.00 0.00 C ATOM 151 OD1 ASP A 12 8.367 -2.073 -1.343 1.00 0.00 O ATOM 152 OD2 ASP A 12 6.703 -1.283 -2.461 1.00 0.00 O ATOM 0 H ASP A 12 7.549 -5.234 -1.687 1.00 0.00 H new ATOM 0 HA ASP A 12 7.785 -3.316 0.442 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.939 -3.830 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.404 -2.712 -0.649 1.00 0.00 H new ATOM 157 N SER A 13 5.444 -5.619 0.707 1.00 0.00 N ATOM 158 CA SER A 13 4.470 -6.206 1.677 1.00 0.00 C ATOM 159 C SER A 13 5.217 -6.879 2.842 1.00 0.00 C ATOM 160 O SER A 13 5.290 -6.343 3.934 1.00 0.00 O ATOM 161 CB SER A 13 3.605 -7.243 0.964 1.00 0.00 C ATOM 162 OG SER A 13 2.259 -6.780 0.919 1.00 0.00 O ATOM 0 H SER A 13 5.556 -6.141 -0.162 1.00 0.00 H new ATOM 0 HA SER A 13 3.841 -5.408 2.072 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.978 -7.412 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.656 -8.198 1.487 1.00 0.00 H new ATOM 0 HG SER A 13 1.700 -7.442 0.461 1.00 0.00 H new ATOM 168 N LEU A 14 5.761 -8.060 2.625 1.00 0.00 N ATOM 169 CA LEU A 14 6.489 -8.765 3.741 1.00 0.00 C ATOM 170 C LEU A 14 7.357 -7.762 4.482 1.00 0.00 C ATOM 171 O LEU A 14 7.256 -7.603 5.682 1.00 0.00 O ATOM 172 CB LEU A 14 7.402 -9.896 3.208 1.00 0.00 C ATOM 173 CG LEU A 14 6.969 -10.346 1.819 1.00 0.00 C ATOM 174 CD1 LEU A 14 7.841 -11.521 1.375 1.00 0.00 C ATOM 175 CD2 LEU A 14 5.503 -10.786 1.852 1.00 0.00 C ATOM 0 H LEU A 14 5.734 -8.561 1.737 1.00 0.00 H new ATOM 0 HA LEU A 14 5.740 -9.204 4.400 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.434 -9.548 3.175 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.373 -10.743 3.893 1.00 0.00 H new ATOM 0 HG LEU A 14 7.081 -9.518 1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.534 -11.846 0.381 1.00 0.00 H new ATOM 0 HD12 LEU A 14 8.885 -11.210 1.349 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.726 -12.346 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.197 -11.107 0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.387 -11.614 2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.880 -9.951 2.171 1.00 0.00 H new ATOM 187 N GLN A 15 8.217 -7.078 3.779 1.00 0.00 N ATOM 188 CA GLN A 15 9.092 -6.081 4.458 1.00 0.00 C ATOM 189 C GLN A 15 8.213 -5.114 5.236 1.00 0.00 C ATOM 190 O GLN A 15 8.394 -4.909 6.420 1.00 0.00 O ATOM 191 CB GLN A 15 9.917 -5.315 3.424 1.00 0.00 C ATOM 192 CG GLN A 15 11.159 -4.729 4.097 1.00 0.00 C ATOM 193 CD GLN A 15 12.220 -5.822 4.244 1.00 0.00 C ATOM 194 OE1 GLN A 15 12.875 -6.181 3.286 1.00 0.00 O ATOM 195 NE2 GLN A 15 12.417 -6.369 5.412 1.00 0.00 N ATOM 0 H GLN A 15 8.351 -7.165 2.772 1.00 0.00 H new ATOM 0 HA GLN A 15 9.775 -6.592 5.136 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.210 -5.980 2.611 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.318 -4.518 2.983 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.552 -3.903 3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.900 -4.325 5.075 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.867 -6.067 6.216 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.121 -7.099 5.521 1.00 0.00 H new ATOM 204 N ALA A 16 7.245 -4.530 4.588 1.00 0.00 N ATOM 205 CA ALA A 16 6.342 -3.596 5.299 1.00 0.00 C ATOM 206 C ALA A 16 5.917 -4.233 6.599 1.00 0.00 C ATOM 207 O ALA A 16 6.537 -4.062 7.625 1.00 0.00 O ATOM 208 CB ALA A 16 5.112 -3.307 4.431 1.00 0.00 C ATOM 0 H ALA A 16 7.043 -4.662 3.597 1.00 0.00 H new ATOM 0 HA ALA A 16 6.857 -2.657 5.500 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.449 -2.620 4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.428 -2.858 3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.583 -4.238 4.229 1.00 0.00 H new ATOM 214 N SER A 17 4.885 -4.971 6.556 1.00 0.00 N ATOM 215 CA SER A 17 4.396 -5.655 7.787 1.00 0.00 C ATOM 216 C SER A 17 5.349 -6.800 8.133 1.00 0.00 C ATOM 217 O SER A 17 5.116 -7.939 7.781 1.00 0.00 O ATOM 218 CB SER A 17 2.997 -6.219 7.537 1.00 0.00 C ATOM 219 OG SER A 17 2.084 -5.641 8.462 1.00 0.00 O ATOM 0 H SER A 17 4.333 -5.147 5.716 1.00 0.00 H new ATOM 0 HA SER A 17 4.357 -4.943 8.612 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.683 -6.004 6.516 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.005 -7.304 7.646 1.00 0.00 H new ATOM 0 HG SER A 17 1.186 -6.000 8.303 1.00 0.00 H new ATOM 225 N ALA A 18 6.428 -6.510 8.811 1.00 0.00 N ATOM 226 CA ALA A 18 7.390 -7.595 9.160 1.00 0.00 C ATOM 227 C ALA A 18 7.381 -7.837 10.673 1.00 0.00 C ATOM 228 O ALA A 18 6.627 -8.642 11.180 1.00 0.00 O ATOM 229 CB ALA A 18 8.797 -7.186 8.718 1.00 0.00 C ATOM 0 H ALA A 18 6.683 -5.577 9.136 1.00 0.00 H new ATOM 0 HA ALA A 18 7.096 -8.513 8.651 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.502 -7.977 8.972 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.807 -7.023 7.640 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.085 -6.266 9.227 1.00 0.00 H new ATOM 235 N THR A 19 8.217 -7.148 11.391 1.00 0.00 N ATOM 236 CA THR A 19 8.273 -7.332 12.871 1.00 0.00 C ATOM 237 C THR A 19 9.399 -6.464 13.428 1.00 0.00 C ATOM 238 O THR A 19 9.188 -5.635 14.288 1.00 0.00 O ATOM 239 CB THR A 19 8.540 -8.807 13.201 1.00 0.00 C ATOM 240 OG1 THR A 19 8.978 -8.918 14.549 1.00 0.00 O ATOM 241 CG2 THR A 19 9.617 -9.358 12.267 1.00 0.00 C ATOM 0 H THR A 19 8.870 -6.459 11.017 1.00 0.00 H new ATOM 0 HA THR A 19 7.323 -7.039 13.319 1.00 0.00 H new ATOM 0 HB THR A 19 7.622 -9.379 13.067 1.00 0.00 H new ATOM 0 HG1 THR A 19 9.147 -9.860 14.761 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.804 -10.405 12.505 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.280 -9.275 11.234 1.00 0.00 H new ATOM 0 HG23 THR A 19 10.537 -8.787 12.396 1.00 0.00 H new ATOM 249 N GLU A 20 10.593 -6.633 12.921 1.00 0.00 N ATOM 250 CA GLU A 20 11.736 -5.797 13.391 1.00 0.00 C ATOM 251 C GLU A 20 11.374 -4.341 13.172 1.00 0.00 C ATOM 252 O GLU A 20 10.506 -3.800 13.827 1.00 0.00 O ATOM 253 CB GLU A 20 12.980 -6.163 12.582 1.00 0.00 C ATOM 254 CG GLU A 20 12.590 -6.394 11.119 1.00 0.00 C ATOM 255 CD GLU A 20 12.768 -7.872 10.767 1.00 0.00 C ATOM 256 OE1 GLU A 20 11.866 -8.642 11.050 1.00 0.00 O ATOM 257 OE2 GLU A 20 13.803 -8.207 10.217 1.00 0.00 O ATOM 0 H GLU A 20 10.825 -7.316 12.200 1.00 0.00 H new ATOM 0 HA GLU A 20 11.940 -5.969 14.448 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.719 -5.365 12.650 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.442 -7.061 12.992 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.555 -6.093 10.956 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.208 -5.777 10.466 1.00 0.00 H new ATOM 264 N TYR A 21 11.986 -3.710 12.234 1.00 0.00 N ATOM 265 CA TYR A 21 11.647 -2.343 11.941 1.00 0.00 C ATOM 266 C TYR A 21 10.291 -2.340 11.207 1.00 0.00 C ATOM 267 O TYR A 21 9.781 -1.309 10.842 1.00 0.00 O ATOM 268 CB TYR A 21 12.731 -1.757 11.054 1.00 0.00 C ATOM 269 CG TYR A 21 13.093 -2.724 9.954 1.00 0.00 C ATOM 270 CD1 TYR A 21 12.314 -2.783 8.794 1.00 0.00 C ATOM 271 CD2 TYR A 21 14.210 -3.557 10.089 1.00 0.00 C ATOM 272 CE1 TYR A 21 12.649 -3.673 7.769 1.00 0.00 C ATOM 273 CE2 TYR A 21 14.547 -4.448 9.063 1.00 0.00 C ATOM 274 CZ TYR A 21 13.767 -4.506 7.902 1.00 0.00 C ATOM 275 OH TYR A 21 14.099 -5.385 6.890 1.00 0.00 O ATOM 0 H TYR A 21 12.723 -4.107 11.652 1.00 0.00 H new ATOM 0 HA TYR A 21 11.573 -1.746 12.850 1.00 0.00 H new ATOM 0 HB2 TYR A 21 12.387 -0.817 10.622 1.00 0.00 H new ATOM 0 HB3 TYR A 21 13.614 -1.529 11.651 1.00 0.00 H new ATOM 0 HD1 TYR A 21 11.452 -2.140 8.690 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.812 -3.512 10.985 1.00 0.00 H new ATOM 0 HE1 TYR A 21 12.045 -3.718 6.874 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.409 -5.091 9.167 1.00 0.00 H new ATOM 0 HH TYR A 21 14.902 -5.887 7.143 1.00 0.00 H new ATOM 285 N ILE A 22 9.713 -3.528 11.002 1.00 0.00 N ATOM 286 CA ILE A 22 8.387 -3.662 10.312 1.00 0.00 C ATOM 287 C ILE A 22 8.379 -2.893 8.991 1.00 0.00 C ATOM 288 O ILE A 22 7.434 -2.203 8.679 1.00 0.00 O ATOM 289 CB ILE A 22 7.268 -3.155 11.240 1.00 0.00 C ATOM 290 CG1 ILE A 22 5.906 -3.521 10.642 1.00 0.00 C ATOM 291 CG2 ILE A 22 7.364 -1.642 11.405 1.00 0.00 C ATOM 292 CD1 ILE A 22 5.233 -4.584 11.514 1.00 0.00 C ATOM 0 H ILE A 22 10.123 -4.415 11.294 1.00 0.00 H new ATOM 0 HA ILE A 22 8.214 -4.714 10.086 1.00 0.00 H new ATOM 0 HB ILE A 22 7.378 -3.624 12.218 1.00 0.00 H new ATOM 0 HG12 ILE A 22 5.275 -2.635 10.579 1.00 0.00 H new ATOM 0 HG13 ILE A 22 6.032 -3.896 9.626 1.00 0.00 H new ATOM 0 HG21 ILE A 22 6.567 -1.297 12.063 1.00 0.00 H new ATOM 0 HG22 ILE A 22 8.330 -1.384 11.838 1.00 0.00 H new ATOM 0 HG23 ILE A 22 7.263 -1.163 10.431 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.264 -4.844 11.088 1.00 0.00 H new ATOM 0 HD12 ILE A 22 5.862 -5.473 11.554 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.093 -4.193 12.522 1.00 0.00 H new ATOM 304 N GLY A 23 9.426 -3.032 8.200 1.00 0.00 N ATOM 305 CA GLY A 23 9.485 -2.321 6.874 1.00 0.00 C ATOM 306 C GLY A 23 8.832 -0.946 7.002 1.00 0.00 C ATOM 307 O GLY A 23 8.247 -0.433 6.069 1.00 0.00 O ATOM 0 H GLY A 23 10.241 -3.607 8.416 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.521 -2.215 6.553 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.973 -2.908 6.112 1.00 0.00 H new ATOM 311 N TYR A 24 8.909 -0.364 8.161 1.00 0.00 N ATOM 312 CA TYR A 24 8.289 0.944 8.390 1.00 0.00 C ATOM 313 C TYR A 24 6.912 0.970 7.753 1.00 0.00 C ATOM 314 O TYR A 24 6.637 1.743 6.859 1.00 0.00 O ATOM 315 CB TYR A 24 9.151 2.058 7.824 1.00 0.00 C ATOM 316 CG TYR A 24 8.869 3.282 8.633 1.00 0.00 C ATOM 317 CD1 TYR A 24 7.661 3.944 8.462 1.00 0.00 C ATOM 318 CD2 TYR A 24 9.791 3.732 9.579 1.00 0.00 C ATOM 319 CE1 TYR A 24 7.359 5.065 9.234 1.00 0.00 C ATOM 320 CE2 TYR A 24 9.499 4.857 10.354 1.00 0.00 C ATOM 321 CZ TYR A 24 8.280 5.526 10.184 1.00 0.00 C ATOM 322 OH TYR A 24 7.987 6.633 10.951 1.00 0.00 O ATOM 0 H TYR A 24 9.389 -0.757 8.971 1.00 0.00 H new ATOM 0 HA TYR A 24 8.195 1.104 9.464 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.207 1.794 7.879 1.00 0.00 H new ATOM 0 HB3 TYR A 24 8.919 2.229 6.773 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.952 3.589 7.728 1.00 0.00 H new ATOM 0 HD2 TYR A 24 10.728 3.212 9.712 1.00 0.00 H new ATOM 0 HE1 TYR A 24 6.417 5.577 9.100 1.00 0.00 H new ATOM 0 HE2 TYR A 24 10.212 5.211 11.084 1.00 0.00 H new ATOM 0 HH TYR A 24 8.733 6.816 11.560 1.00 0.00 H new ATOM 332 N ALA A 25 6.043 0.125 8.211 1.00 0.00 N ATOM 333 CA ALA A 25 4.671 0.092 7.647 1.00 0.00 C ATOM 334 C ALA A 25 3.653 0.110 8.792 1.00 0.00 C ATOM 335 O ALA A 25 2.592 0.686 8.688 1.00 0.00 O ATOM 336 CB ALA A 25 4.491 -1.184 6.822 1.00 0.00 C ATOM 0 H ALA A 25 6.223 -0.549 8.956 1.00 0.00 H new ATOM 0 HA ALA A 25 4.516 0.961 7.008 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.483 -1.210 6.407 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.218 -1.198 6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.643 -2.054 7.460 1.00 0.00 H new ATOM 342 N TRP A 26 3.969 -0.522 9.879 1.00 0.00 N ATOM 343 CA TRP A 26 3.023 -0.559 11.029 1.00 0.00 C ATOM 344 C TRP A 26 2.356 0.815 11.240 1.00 0.00 C ATOM 345 O TRP A 26 1.278 0.906 11.794 1.00 0.00 O ATOM 346 CB TRP A 26 3.786 -0.999 12.296 1.00 0.00 C ATOM 347 CG TRP A 26 4.289 0.187 13.080 1.00 0.00 C ATOM 348 CD1 TRP A 26 3.964 0.443 14.364 1.00 0.00 C ATOM 349 CD2 TRP A 26 5.194 1.263 12.668 1.00 0.00 C ATOM 350 NE1 TRP A 26 4.607 1.588 14.773 1.00 0.00 N ATOM 351 CE2 TRP A 26 5.376 2.134 13.769 1.00 0.00 C ATOM 352 CE3 TRP A 26 5.872 1.571 11.465 1.00 0.00 C ATOM 353 CZ2 TRP A 26 6.191 3.257 13.689 1.00 0.00 C ATOM 354 CZ3 TRP A 26 6.694 2.707 11.389 1.00 0.00 C ATOM 355 CH2 TRP A 26 6.853 3.545 12.499 1.00 0.00 C ATOM 0 H TRP A 26 4.847 -1.020 10.026 1.00 0.00 H new ATOM 0 HA TRP A 26 2.230 -1.277 10.818 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.131 -1.601 12.926 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.627 -1.633 12.014 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.304 -0.156 14.974 1.00 0.00 H new ATOM 0 HE1 TRP A 26 4.524 1.986 15.709 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.757 0.931 10.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.310 3.903 14.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.208 2.936 10.467 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.489 4.415 12.432 1.00 0.00 H new ATOM 366 N ALA A 27 2.977 1.879 10.809 1.00 0.00 N ATOM 367 CA ALA A 27 2.360 3.216 11.000 1.00 0.00 C ATOM 368 C ALA A 27 1.957 3.794 9.643 1.00 0.00 C ATOM 369 O ALA A 27 0.790 3.933 9.336 1.00 0.00 O ATOM 370 CB ALA A 27 3.367 4.150 11.671 1.00 0.00 C ATOM 0 H ALA A 27 3.880 1.878 10.335 1.00 0.00 H new ATOM 0 HA ALA A 27 1.476 3.119 11.630 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.915 5.132 11.812 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.654 3.740 12.640 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.251 4.245 11.041 1.00 0.00 H new ATOM 376 N MET A 28 2.917 4.144 8.833 1.00 0.00 N ATOM 377 CA MET A 28 2.605 4.721 7.514 1.00 0.00 C ATOM 378 C MET A 28 1.676 3.782 6.736 1.00 0.00 C ATOM 379 O MET A 28 0.717 4.209 6.126 1.00 0.00 O ATOM 380 CB MET A 28 3.901 4.928 6.723 1.00 0.00 C ATOM 381 CG MET A 28 3.850 6.279 6.005 1.00 0.00 C ATOM 382 SD MET A 28 5.160 7.354 6.642 1.00 0.00 S ATOM 383 CE MET A 28 6.551 6.514 5.846 1.00 0.00 C ATOM 0 H MET A 28 3.912 4.050 9.039 1.00 0.00 H new ATOM 0 HA MET A 28 2.107 5.680 7.656 1.00 0.00 H new ATOM 0 HB2 MET A 28 4.759 4.893 7.394 1.00 0.00 H new ATOM 0 HB3 MET A 28 4.030 4.124 5.999 1.00 0.00 H new ATOM 0 HG2 MET A 28 3.972 6.137 4.931 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.877 6.746 6.156 1.00 0.00 H new ATOM 0 HE1 MET A 28 7.463 7.090 6.005 1.00 0.00 H new ATOM 0 HE2 MET A 28 6.670 5.520 6.277 1.00 0.00 H new ATOM 0 HE3 MET A 28 6.359 6.426 4.777 1.00 0.00 H new ATOM 393 N VAL A 29 1.960 2.508 6.747 1.00 0.00 N ATOM 394 CA VAL A 29 1.101 1.544 6.002 1.00 0.00 C ATOM 395 C VAL A 29 -0.382 1.807 6.329 1.00 0.00 C ATOM 396 O VAL A 29 -1.251 1.645 5.493 1.00 0.00 O ATOM 397 CB VAL A 29 1.502 0.097 6.392 1.00 0.00 C ATOM 398 CG1 VAL A 29 0.612 -0.430 7.530 1.00 0.00 C ATOM 399 CG2 VAL A 29 1.351 -0.814 5.175 1.00 0.00 C ATOM 0 H VAL A 29 2.750 2.093 7.240 1.00 0.00 H new ATOM 0 HA VAL A 29 1.243 1.673 4.929 1.00 0.00 H new ATOM 0 HB VAL A 29 2.537 0.104 6.733 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.912 -1.446 7.786 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.721 0.212 8.404 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.429 -0.430 7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.632 -1.832 5.445 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.315 -0.801 4.837 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.998 -0.460 4.373 1.00 0.00 H new ATOM 409 N VAL A 30 -0.672 2.208 7.537 1.00 0.00 N ATOM 410 CA VAL A 30 -2.090 2.476 7.916 1.00 0.00 C ATOM 411 C VAL A 30 -2.513 3.851 7.397 1.00 0.00 C ATOM 412 O VAL A 30 -3.598 4.022 6.878 1.00 0.00 O ATOM 413 CB VAL A 30 -2.221 2.449 9.440 1.00 0.00 C ATOM 414 CG1 VAL A 30 -3.612 2.945 9.842 1.00 0.00 C ATOM 415 CG2 VAL A 30 -2.025 1.018 9.944 1.00 0.00 C ATOM 0 H VAL A 30 0.011 2.362 8.278 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.731 1.711 7.477 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.463 3.097 9.881 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.705 2.926 10.928 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.752 3.965 9.484 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.370 2.298 9.401 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.118 0.999 11.030 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.783 0.370 9.503 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.034 0.664 9.659 1.00 0.00 H new ATOM 425 N VAL A 31 -1.668 4.834 7.539 1.00 0.00 N ATOM 426 CA VAL A 31 -2.023 6.197 7.061 1.00 0.00 C ATOM 427 C VAL A 31 -2.447 6.135 5.594 1.00 0.00 C ATOM 428 O VAL A 31 -3.552 6.509 5.238 1.00 0.00 O ATOM 429 CB VAL A 31 -0.810 7.117 7.205 1.00 0.00 C ATOM 430 CG1 VAL A 31 -1.061 8.416 6.437 1.00 0.00 C ATOM 431 CG2 VAL A 31 -0.587 7.435 8.686 1.00 0.00 C ATOM 0 H VAL A 31 -0.746 4.751 7.966 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.849 6.586 7.657 1.00 0.00 H new ATOM 0 HB VAL A 31 0.073 6.622 6.801 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.197 9.072 6.539 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.222 8.190 5.383 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.943 8.913 6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.277 8.091 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.470 7.931 9.089 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.409 6.510 9.234 1.00 0.00 H new ATOM 441 N ILE A 32 -1.583 5.677 4.733 1.00 0.00 N ATOM 442 CA ILE A 32 -1.947 5.608 3.303 1.00 0.00 C ATOM 443 C ILE A 32 -3.113 4.692 3.116 1.00 0.00 C ATOM 444 O ILE A 32 -4.060 5.043 2.501 1.00 0.00 O ATOM 445 CB ILE A 32 -0.790 5.098 2.501 1.00 0.00 C ATOM 446 CG1 ILE A 32 -1.218 4.920 1.041 1.00 0.00 C ATOM 447 CG2 ILE A 32 -0.310 3.759 3.064 1.00 0.00 C ATOM 448 CD1 ILE A 32 -0.010 4.498 0.203 1.00 0.00 C ATOM 0 H ILE A 32 -0.645 5.350 4.962 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.211 6.610 2.964 1.00 0.00 H new ATOM 0 HB ILE A 32 0.027 5.818 2.556 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.004 4.168 0.970 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.633 5.852 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.532 3.397 2.474 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.003 3.891 4.100 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.123 3.034 3.020 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.314 4.371 -0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.761 5.266 0.264 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.385 3.556 0.583 1.00 0.00 H new ATOM 460 N VAL A 33 -3.070 3.510 3.646 1.00 0.00 N ATOM 461 CA VAL A 33 -4.229 2.606 3.463 1.00 0.00 C ATOM 462 C VAL A 33 -5.491 3.379 3.774 1.00 0.00 C ATOM 463 O VAL A 33 -6.554 3.078 3.277 1.00 0.00 O ATOM 464 CB VAL A 33 -4.105 1.403 4.388 1.00 0.00 C ATOM 465 CG1 VAL A 33 -5.421 0.627 4.395 1.00 0.00 C ATOM 466 CG2 VAL A 33 -2.980 0.495 3.888 1.00 0.00 C ATOM 0 H VAL A 33 -2.294 3.133 4.191 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.261 2.243 2.436 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.879 1.742 5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.332 -0.234 5.057 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.223 1.275 4.748 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.648 0.286 3.385 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.888 -0.368 4.548 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.208 0.156 2.877 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.041 1.049 3.882 1.00 0.00 H new ATOM 476 N GLY A 34 -5.379 4.411 4.550 1.00 0.00 N ATOM 477 CA GLY A 34 -6.575 5.232 4.825 1.00 0.00 C ATOM 478 C GLY A 34 -6.896 5.957 3.529 1.00 0.00 C ATOM 479 O GLY A 34 -8.009 5.938 3.039 1.00 0.00 O ATOM 0 H GLY A 34 -4.518 4.719 5.002 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.412 4.608 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.384 5.941 5.631 1.00 0.00 H new ATOM 483 N ALA A 35 -5.899 6.580 2.958 1.00 0.00 N ATOM 484 CA ALA A 35 -6.088 7.302 1.674 1.00 0.00 C ATOM 485 C ALA A 35 -6.481 6.308 0.554 1.00 0.00 C ATOM 486 O ALA A 35 -7.461 6.504 -0.123 1.00 0.00 O ATOM 487 CB ALA A 35 -4.783 8.004 1.293 1.00 0.00 C ATOM 0 H ALA A 35 -4.952 6.617 3.335 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.885 8.036 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.917 8.535 0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.510 8.714 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.991 7.264 1.182 1.00 0.00 H new ATOM 493 N THR A 36 -5.717 5.246 0.339 1.00 0.00 N ATOM 494 CA THR A 36 -6.078 4.285 -0.749 1.00 0.00 C ATOM 495 C THR A 36 -7.491 3.727 -0.514 1.00 0.00 C ATOM 496 O THR A 36 -8.362 3.859 -1.343 1.00 0.00 O ATOM 497 CB THR A 36 -5.071 3.131 -0.760 1.00 0.00 C ATOM 498 OG1 THR A 36 -3.763 3.644 -0.540 1.00 0.00 O ATOM 499 CG2 THR A 36 -5.121 2.418 -2.113 1.00 0.00 C ATOM 0 H THR A 36 -4.875 5.014 0.866 1.00 0.00 H new ATOM 0 HA THR A 36 -6.056 4.805 -1.707 1.00 0.00 H new ATOM 0 HB THR A 36 -5.322 2.423 0.029 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.117 2.907 -0.545 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.404 1.597 -2.119 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.124 2.025 -2.280 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.871 3.123 -2.905 1.00 0.00 H new ATOM 507 N ILE A 37 -7.710 3.093 0.604 1.00 0.00 N ATOM 508 CA ILE A 37 -9.063 2.505 0.898 1.00 0.00 C ATOM 509 C ILE A 37 -10.150 3.589 0.861 1.00 0.00 C ATOM 510 O ILE A 37 -11.323 3.298 0.732 1.00 0.00 O ATOM 511 CB ILE A 37 -9.040 1.885 2.286 1.00 0.00 C ATOM 512 CG1 ILE A 37 -7.971 0.792 2.340 1.00 0.00 C ATOM 513 CG2 ILE A 37 -10.408 1.275 2.596 1.00 0.00 C ATOM 514 CD1 ILE A 37 -8.430 -0.410 1.514 1.00 0.00 C ATOM 0 H ILE A 37 -7.012 2.952 1.335 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.288 1.753 0.142 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.810 2.655 3.023 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -7.026 1.173 1.953 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -7.795 0.491 3.373 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.391 0.831 3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.170 2.053 2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.639 0.506 1.859 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.669 -1.189 1.552 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.365 -0.796 1.921 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.584 -0.103 0.479 1.00 0.00 H new ATOM 526 N GLY A 38 -9.776 4.825 0.972 1.00 0.00 N ATOM 527 CA GLY A 38 -10.794 5.921 0.944 1.00 0.00 C ATOM 528 C GLY A 38 -11.174 6.182 -0.497 1.00 0.00 C ATOM 529 O GLY A 38 -12.303 6.003 -0.898 1.00 0.00 O ATOM 0 H GLY A 38 -8.810 5.133 1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.673 5.637 1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.391 6.825 1.400 1.00 0.00 H new ATOM 533 N ILE A 39 -10.227 6.571 -1.288 1.00 0.00 N ATOM 534 CA ILE A 39 -10.502 6.808 -2.716 1.00 0.00 C ATOM 535 C ILE A 39 -10.905 5.476 -3.351 1.00 0.00 C ATOM 536 O ILE A 39 -11.395 5.427 -4.461 1.00 0.00 O ATOM 537 CB ILE A 39 -9.226 7.358 -3.378 1.00 0.00 C ATOM 538 CG1 ILE A 39 -9.578 8.037 -4.698 1.00 0.00 C ATOM 539 CG2 ILE A 39 -8.241 6.215 -3.642 1.00 0.00 C ATOM 540 CD1 ILE A 39 -8.658 9.238 -4.912 1.00 0.00 C ATOM 0 H ILE A 39 -9.262 6.736 -1.000 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.308 7.530 -2.849 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.766 8.084 -2.708 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.471 7.332 -5.522 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.619 8.360 -4.687 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -7.340 6.612 -4.111 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.978 5.736 -2.699 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.702 5.483 -4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.908 9.724 -5.855 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.787 9.946 -4.093 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.622 8.902 -4.941 1.00 0.00 H new ATOM 552 N LYS A 40 -10.705 4.387 -2.640 1.00 0.00 N ATOM 553 CA LYS A 40 -11.084 3.060 -3.197 1.00 0.00 C ATOM 554 C LYS A 40 -12.604 2.892 -3.117 1.00 0.00 C ATOM 555 O LYS A 40 -13.287 2.840 -4.122 1.00 0.00 O ATOM 556 CB LYS A 40 -10.405 1.957 -2.386 1.00 0.00 C ATOM 557 CG LYS A 40 -9.413 1.208 -3.276 1.00 0.00 C ATOM 558 CD LYS A 40 -10.070 -0.064 -3.812 1.00 0.00 C ATOM 559 CE LYS A 40 -10.166 -1.099 -2.691 1.00 0.00 C ATOM 560 NZ LYS A 40 -8.827 -1.707 -2.461 1.00 0.00 N ATOM 0 H LYS A 40 -10.298 4.367 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 40 -10.765 2.995 -4.237 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.888 2.387 -1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.152 1.267 -1.994 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -9.098 1.844 -4.103 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.517 0.956 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.064 0.162 -4.199 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.488 -0.464 -4.642 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.525 -0.628 -1.776 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.888 -1.872 -2.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.933 -2.581 -1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.384 -1.928 -3.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.227 -1.037 -1.938 1.00 0.00 H new ATOM 574 N LEU A 41 -13.140 2.811 -1.928 1.00 0.00 N ATOM 575 CA LEU A 41 -14.615 2.650 -1.784 1.00 0.00 C ATOM 576 C LEU A 41 -15.321 3.838 -2.440 1.00 0.00 C ATOM 577 O LEU A 41 -16.314 3.684 -3.123 1.00 0.00 O ATOM 578 CB LEU A 41 -14.979 2.598 -0.298 1.00 0.00 C ATOM 579 CG LEU A 41 -16.432 2.147 -0.142 1.00 0.00 C ATOM 580 CD1 LEU A 41 -16.499 0.956 0.814 1.00 0.00 C ATOM 581 CD2 LEU A 41 -17.266 3.299 0.425 1.00 0.00 C ATOM 0 H LEU A 41 -12.620 2.849 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.930 1.726 -2.268 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.316 1.910 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -14.842 3.580 0.155 1.00 0.00 H new ATOM 0 HG LEU A 41 -16.826 1.855 -1.115 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -17.535 0.636 0.924 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -15.906 0.134 0.413 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -16.104 1.248 1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -18.302 2.978 0.536 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -16.870 3.591 1.398 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -17.221 4.150 -0.255 1.00 0.00 H new ATOM 593 N PHE A 42 -14.815 5.021 -2.238 1.00 0.00 N ATOM 594 CA PHE A 42 -15.451 6.221 -2.847 1.00 0.00 C ATOM 595 C PHE A 42 -15.434 6.091 -4.371 1.00 0.00 C ATOM 596 O PHE A 42 -16.464 6.119 -5.016 1.00 0.00 O ATOM 597 CB PHE A 42 -14.674 7.472 -2.431 1.00 0.00 C ATOM 598 CG PHE A 42 -15.234 8.009 -1.132 1.00 0.00 C ATOM 599 CD1 PHE A 42 -15.906 7.153 -0.247 1.00 0.00 C ATOM 600 CD2 PHE A 42 -15.081 9.363 -0.813 1.00 0.00 C ATOM 601 CE1 PHE A 42 -16.422 7.652 0.953 1.00 0.00 C ATOM 602 CE2 PHE A 42 -15.598 9.862 0.389 1.00 0.00 C ATOM 603 CZ PHE A 42 -16.269 9.007 1.272 1.00 0.00 C ATOM 0 H PHE A 42 -13.985 5.209 -1.675 1.00 0.00 H new ATOM 0 HA PHE A 42 -16.482 6.301 -2.503 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -13.617 7.233 -2.312 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -14.743 8.231 -3.210 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -16.025 6.108 -0.493 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -14.564 10.023 -1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -16.939 6.992 1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -15.479 10.907 0.635 1.00 0.00 H new ATOM 0 HZ PHE A 42 -16.668 9.392 2.199 1.00 0.00 H new ATOM 613 N LYS A 43 -14.271 5.953 -4.958 1.00 0.00 N ATOM 614 CA LYS A 43 -14.199 5.826 -6.449 1.00 0.00 C ATOM 615 C LYS A 43 -14.700 4.442 -6.890 1.00 0.00 C ATOM 616 O LYS A 43 -14.695 4.121 -8.062 1.00 0.00 O ATOM 617 CB LYS A 43 -12.754 5.999 -6.911 1.00 0.00 C ATOM 618 CG LYS A 43 -12.222 7.347 -6.441 1.00 0.00 C ATOM 619 CD LYS A 43 -12.265 8.346 -7.598 1.00 0.00 C ATOM 620 CE LYS A 43 -13.543 9.178 -7.502 1.00 0.00 C ATOM 621 NZ LYS A 43 -13.553 9.926 -6.212 1.00 0.00 N ATOM 0 H LYS A 43 -13.373 5.923 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.827 6.597 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.136 5.194 -6.513 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.699 5.935 -7.998 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -12.820 7.715 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -11.200 7.240 -6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.391 8.996 -7.564 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.232 7.818 -8.551 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -13.600 9.874 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -14.417 8.530 -7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.004 10.853 -6.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.086 9.385 -5.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.576 10.062 -5.882 1.00 0.00 H new ATOM 635 N LYS A 44 -15.129 3.621 -5.971 1.00 0.00 N ATOM 636 CA LYS A 44 -15.621 2.269 -6.358 1.00 0.00 C ATOM 637 C LYS A 44 -16.918 2.415 -7.150 1.00 0.00 C ATOM 638 O LYS A 44 -17.356 1.501 -7.819 1.00 0.00 O ATOM 639 CB LYS A 44 -15.879 1.435 -5.100 1.00 0.00 C ATOM 640 CG LYS A 44 -15.027 0.163 -5.147 1.00 0.00 C ATOM 641 CD LYS A 44 -15.291 -0.674 -3.894 1.00 0.00 C ATOM 642 CE LYS A 44 -16.681 -1.303 -3.984 1.00 0.00 C ATOM 643 NZ LYS A 44 -17.431 -1.035 -2.724 1.00 0.00 N ATOM 0 H LYS A 44 -15.160 3.827 -4.972 1.00 0.00 H new ATOM 0 HA LYS A 44 -14.871 1.769 -6.971 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -15.636 2.015 -4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -16.936 1.176 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -15.266 -0.415 -6.040 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -13.970 0.422 -5.208 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -14.534 -1.452 -3.797 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -15.220 -0.048 -3.004 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -17.223 -0.893 -4.836 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -16.596 -2.377 -4.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -18.377 -1.463 -2.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -16.916 -1.446 -1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -17.524 -0.008 -2.587 1.00 0.00 H new ATOM 657 N PHE A 45 -17.535 3.562 -7.082 1.00 0.00 N ATOM 658 CA PHE A 45 -18.806 3.771 -7.837 1.00 0.00 C ATOM 659 C PHE A 45 -18.620 4.905 -8.850 1.00 0.00 C ATOM 660 O PHE A 45 -19.122 4.854 -9.955 1.00 0.00 O ATOM 661 CB PHE A 45 -19.937 4.129 -6.856 1.00 0.00 C ATOM 662 CG PHE A 45 -19.819 5.579 -6.433 1.00 0.00 C ATOM 663 CD1 PHE A 45 -20.424 6.585 -7.199 1.00 0.00 C ATOM 664 CD2 PHE A 45 -19.108 5.915 -5.275 1.00 0.00 C ATOM 665 CE1 PHE A 45 -20.317 7.925 -6.806 1.00 0.00 C ATOM 666 CE2 PHE A 45 -19.001 7.255 -4.882 1.00 0.00 C ATOM 667 CZ PHE A 45 -19.605 8.260 -5.647 1.00 0.00 C ATOM 0 H PHE A 45 -17.216 4.364 -6.538 1.00 0.00 H new ATOM 0 HA PHE A 45 -19.068 2.855 -8.367 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -20.905 3.957 -7.326 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -19.888 3.481 -5.981 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -20.973 6.327 -8.093 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -18.642 5.140 -4.684 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -20.783 8.700 -7.396 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -18.452 7.513 -3.988 1.00 0.00 H new ATOM 0 HZ PHE A 45 -19.522 9.293 -5.344 1.00 0.00 H new ATOM 677 N THR A 46 -17.906 5.931 -8.478 1.00 0.00 N ATOM 678 CA THR A 46 -17.691 7.054 -9.391 1.00 0.00 C ATOM 679 C THR A 46 -16.823 6.598 -10.560 1.00 0.00 C ATOM 680 O THR A 46 -16.849 7.172 -11.630 1.00 0.00 O ATOM 681 CB THR A 46 -16.994 8.193 -8.643 1.00 0.00 C ATOM 682 OG1 THR A 46 -17.901 8.770 -7.713 1.00 0.00 O ATOM 683 CG2 THR A 46 -16.536 9.257 -9.639 1.00 0.00 C ATOM 0 H THR A 46 -17.462 6.027 -7.565 1.00 0.00 H new ATOM 0 HA THR A 46 -18.650 7.406 -9.770 1.00 0.00 H new ATOM 0 HB THR A 46 -16.127 7.802 -8.111 1.00 0.00 H new ATOM 0 HG1 THR A 46 -18.467 8.068 -7.330 1.00 0.00 H new ATOM 0 HG21 THR A 46 -16.040 10.067 -9.104 1.00 0.00 H new ATOM 0 HG22 THR A 46 -15.840 8.813 -10.351 1.00 0.00 H new ATOM 0 HG23 THR A 46 -17.400 9.651 -10.173 1.00 0.00 H new ATOM 691 N SER A 47 -16.049 5.570 -10.360 1.00 0.00 N ATOM 692 CA SER A 47 -15.171 5.072 -11.458 1.00 0.00 C ATOM 693 C SER A 47 -15.844 3.889 -12.158 1.00 0.00 C ATOM 694 O SER A 47 -17.052 3.764 -12.163 1.00 0.00 O ATOM 695 CB SER A 47 -13.833 4.626 -10.875 1.00 0.00 C ATOM 696 OG SER A 47 -13.383 5.596 -9.937 1.00 0.00 O ATOM 0 H SER A 47 -15.985 5.051 -9.484 1.00 0.00 H new ATOM 0 HA SER A 47 -15.005 5.871 -12.180 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.940 3.656 -10.390 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.098 4.505 -11.671 1.00 0.00 H new ATOM 0 HG SER A 47 -12.453 5.835 -10.134 1.00 0.00 H new ATOM 702 N LYS A 48 -15.071 3.019 -12.751 1.00 0.00 N ATOM 703 CA LYS A 48 -15.667 1.846 -13.451 1.00 0.00 C ATOM 704 C LYS A 48 -15.816 0.684 -12.467 1.00 0.00 C ATOM 705 O LYS A 48 -16.599 -0.221 -12.674 1.00 0.00 O ATOM 706 CB LYS A 48 -14.754 1.420 -14.604 1.00 0.00 C ATOM 707 CG LYS A 48 -13.346 1.150 -14.071 1.00 0.00 C ATOM 708 CD LYS A 48 -12.531 0.411 -15.134 1.00 0.00 C ATOM 709 CE LYS A 48 -12.731 -1.097 -14.973 1.00 0.00 C ATOM 710 NZ LYS A 48 -11.878 -1.818 -15.960 1.00 0.00 N ATOM 0 H LYS A 48 -14.053 3.070 -12.781 1.00 0.00 H new ATOM 0 HA LYS A 48 -16.647 2.119 -13.843 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -15.150 0.525 -15.083 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -14.723 2.201 -15.364 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.858 2.089 -13.811 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -13.399 0.555 -13.159 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.842 0.726 -16.130 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.475 0.661 -15.036 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -12.472 -1.403 -13.960 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.779 -1.354 -15.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.013 -2.844 -15.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.146 -1.533 -16.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -10.879 -1.581 -15.794 1.00 0.00 H new ATOM 724 N ALA A 49 -15.071 0.703 -11.397 1.00 0.00 N ATOM 725 CA ALA A 49 -15.171 -0.400 -10.402 1.00 0.00 C ATOM 726 C ALA A 49 -16.645 -0.690 -10.106 1.00 0.00 C ATOM 727 O ALA A 49 -17.028 -1.816 -9.858 1.00 0.00 O ATOM 728 CB ALA A 49 -14.461 0.015 -9.111 1.00 0.00 C ATOM 0 H ALA A 49 -14.398 1.434 -11.169 1.00 0.00 H new ATOM 0 HA ALA A 49 -14.700 -1.297 -10.804 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -14.533 -0.791 -8.381 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -13.412 0.220 -9.323 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -14.932 0.912 -8.709 1.00 0.00 H new ATOM 734 N SER A 50 -17.476 0.317 -10.132 1.00 0.00 N ATOM 735 CA SER A 50 -18.925 0.099 -9.855 1.00 0.00 C ATOM 736 C SER A 50 -19.419 -1.114 -10.645 1.00 0.00 C ATOM 737 O SER A 50 -19.954 -2.021 -10.029 1.00 0.00 O ATOM 738 CB SER A 50 -19.717 1.337 -10.276 1.00 0.00 C ATOM 739 OG SER A 50 -20.167 1.173 -11.616 1.00 0.00 O ATOM 740 OXT SER A 50 -19.254 -1.115 -11.854 1.00 0.00 O ATOM 0 H SER A 50 -17.214 1.282 -10.333 1.00 0.00 H new ATOM 0 HA SER A 50 -19.067 -0.079 -8.789 1.00 0.00 H new ATOM 0 HB2 SER A 50 -20.567 1.483 -9.610 1.00 0.00 H new ATOM 0 HB3 SER A 50 -19.093 2.227 -10.196 1.00 0.00 H new ATOM 0 HG SER A 50 -19.521 0.629 -12.114 1.00 0.00 H new TER 746 SER A 50