USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 377 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 44 LYS NZ :NH3+ 179:sc= -2.65! (180deg=-2.18!) USER MOD Set 1.2: A 46 THR OG1 : rot 180:sc= -0.548 USER MOD Set 2.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ -99:sc= 0.0995 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= -0.446 (180deg=-1.36) USER MOD Single : A 12 ASN : amide:sc= -0.112 K(o=-0.11,f=-2.2!) USER MOD Single : A 13 SER OG : rot -160:sc= -1.19 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 98:sc= 1.3 USER MOD Single : A 24 TYR OH : rot 158:sc= -1.02 USER MOD Single : A 36 THR OG1 : rot -170:sc= -2.51! USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.509 (180deg=-1.91!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -17.691 -26.607 44.239 1.00 0.00 N ATOM 2 CA ALA A 1 -18.901 -25.789 43.942 1.00 0.00 C ATOM 3 C ALA A 1 -19.971 -26.656 43.294 1.00 0.00 C ATOM 4 O ALA A 1 -19.688 -27.753 42.812 1.00 0.00 O ATOM 5 CB ALA A 1 -18.558 -24.625 43.016 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.698 -26.886 45.241 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.693 -27.459 43.643 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.837 -26.048 44.041 1.00 0.00 H new ATOM 0 HA ALA A 1 -19.278 -25.387 44.883 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.457 -24.043 42.814 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.813 -23.988 43.493 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.158 -25.011 42.079 1.00 0.00 H new ATOM 13 N GLU A 2 -21.205 -26.158 43.285 1.00 0.00 N ATOM 14 CA GLU A 2 -22.322 -26.888 42.695 1.00 0.00 C ATOM 15 C GLU A 2 -21.971 -27.344 41.285 1.00 0.00 C ATOM 16 O GLU A 2 -21.092 -26.773 40.640 1.00 0.00 O ATOM 17 CB GLU A 2 -23.564 -26.002 42.661 1.00 0.00 C ATOM 18 CG GLU A 2 -23.366 -24.805 41.734 1.00 0.00 C ATOM 19 CD GLU A 2 -24.329 -23.686 42.105 1.00 0.00 C ATOM 20 OE1 GLU A 2 -24.693 -23.583 43.295 1.00 0.00 O ATOM 21 OE2 GLU A 2 -24.721 -22.915 41.203 1.00 0.00 O ATOM 0 H GLU A 2 -21.456 -25.252 43.680 1.00 0.00 H new ATOM 0 HA GLU A 2 -22.527 -27.767 43.306 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.421 -26.586 42.326 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -23.791 -25.651 43.668 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.338 -24.448 41.804 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -23.529 -25.107 40.699 1.00 0.00 H new ATOM 28 N GLY A 3 -22.671 -28.374 40.809 1.00 0.00 N ATOM 29 CA GLY A 3 -22.454 -28.917 39.477 1.00 0.00 C ATOM 30 C GLY A 3 -20.971 -28.962 39.119 1.00 0.00 C ATOM 31 O GLY A 3 -20.108 -28.888 39.995 1.00 0.00 O ATOM 0 H GLY A 3 -23.401 -28.851 41.338 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -22.872 -29.922 39.421 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -22.986 -28.309 38.745 1.00 0.00 H new ATOM 35 N ASP A 4 -20.682 -29.086 37.829 1.00 0.00 N ATOM 36 CA ASP A 4 -19.303 -29.142 37.355 1.00 0.00 C ATOM 37 C ASP A 4 -18.938 -27.862 36.623 1.00 0.00 C ATOM 38 O ASP A 4 -18.285 -26.977 37.176 1.00 0.00 O ATOM 39 CB ASP A 4 -19.116 -30.326 36.410 1.00 0.00 C ATOM 40 CG ASP A 4 -18.338 -31.439 37.100 1.00 0.00 C ATOM 41 OD1 ASP A 4 -18.970 -32.272 37.783 1.00 0.00 O ATOM 42 OD2 ASP A 4 -17.098 -31.475 36.956 1.00 0.00 O ATOM 0 H ASP A 4 -21.384 -29.150 37.092 1.00 0.00 H new ATOM 0 HA ASP A 4 -18.653 -29.260 38.222 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -20.088 -30.699 36.088 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -18.585 -30.004 35.514 1.00 0.00 H new ATOM 47 N ASP A 5 -19.348 -27.787 35.363 1.00 0.00 N ATOM 48 CA ASP A 5 -19.062 -26.649 34.527 1.00 0.00 C ATOM 49 C ASP A 5 -19.615 -26.905 33.131 1.00 0.00 C ATOM 50 O ASP A 5 -19.305 -27.924 32.514 1.00 0.00 O ATOM 51 CB ASP A 5 -17.553 -26.449 34.468 1.00 0.00 C ATOM 52 CG ASP A 5 -17.180 -25.337 33.492 1.00 0.00 C ATOM 53 OD1 ASP A 5 -18.092 -24.751 32.873 1.00 0.00 O ATOM 54 OD2 ASP A 5 -15.972 -25.056 33.348 1.00 0.00 O ATOM 0 H ASP A 5 -19.888 -28.518 34.900 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.528 -25.752 34.934 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -17.177 -26.205 35.462 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -17.072 -27.379 34.164 1.00 0.00 H new ATOM 59 N PRO A 6 -20.424 -25.978 32.602 1.00 0.00 N ATOM 60 CA PRO A 6 -20.997 -26.110 31.255 1.00 0.00 C ATOM 61 C PRO A 6 -19.907 -26.198 30.195 1.00 0.00 C ATOM 62 O PRO A 6 -20.150 -26.640 29.072 1.00 0.00 O ATOM 63 CB PRO A 6 -21.864 -24.861 31.101 1.00 0.00 C ATOM 64 CG PRO A 6 -21.299 -23.891 32.081 1.00 0.00 C ATOM 65 CD PRO A 6 -20.837 -24.730 33.247 1.00 0.00 C ATOM 0 HA PRO A 6 -21.576 -27.024 31.126 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -21.819 -24.470 30.085 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -22.911 -25.076 31.314 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.471 -23.330 31.647 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -22.049 -23.164 32.392 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.013 -24.259 33.783 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.636 -24.893 33.970 1.00 0.00 H new ATOM 73 N ALA A 7 -18.691 -25.807 30.575 1.00 0.00 N ATOM 74 CA ALA A 7 -17.546 -25.874 29.682 1.00 0.00 C ATOM 75 C ALA A 7 -17.375 -27.303 29.190 1.00 0.00 C ATOM 76 O ALA A 7 -16.906 -27.543 28.077 1.00 0.00 O ATOM 77 CB ALA A 7 -16.295 -25.442 30.437 1.00 0.00 C ATOM 0 H ALA A 7 -18.478 -25.439 31.502 1.00 0.00 H new ATOM 0 HA ALA A 7 -17.704 -25.213 28.830 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -15.433 -25.491 29.771 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.420 -24.420 30.794 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -16.135 -26.106 31.286 1.00 0.00 H new ATOM 83 N LYS A 8 -17.762 -28.249 30.041 1.00 0.00 N ATOM 84 CA LYS A 8 -17.667 -29.672 29.734 1.00 0.00 C ATOM 85 C LYS A 8 -18.153 -29.961 28.316 1.00 0.00 C ATOM 86 O LYS A 8 -17.691 -30.900 27.670 1.00 0.00 O ATOM 87 CB LYS A 8 -18.497 -30.459 30.748 1.00 0.00 C ATOM 88 CG LYS A 8 -19.992 -30.214 30.552 1.00 0.00 C ATOM 89 CD LYS A 8 -20.637 -31.346 29.751 1.00 0.00 C ATOM 90 CE LYS A 8 -22.156 -31.182 29.646 1.00 0.00 C ATOM 91 NZ LYS A 8 -22.562 -29.746 29.697 1.00 0.00 N ATOM 0 H LYS A 8 -18.150 -28.050 30.963 1.00 0.00 H new ATOM 0 HA LYS A 8 -16.623 -29.978 29.796 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -18.285 -31.523 30.647 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -18.209 -30.171 31.759 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.480 -30.128 31.523 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -20.143 -29.267 30.035 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.205 -31.374 28.750 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -20.407 -32.301 30.224 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.506 -31.626 28.714 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.638 -31.725 30.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -23.515 -29.640 29.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.565 -29.421 30.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.889 -29.175 29.147 1.00 0.00 H new ATOM 105 N ALA A 9 -19.090 -29.147 27.841 1.00 0.00 N ATOM 106 CA ALA A 9 -19.642 -29.316 26.501 1.00 0.00 C ATOM 107 C ALA A 9 -18.736 -28.663 25.464 1.00 0.00 C ATOM 108 O ALA A 9 -18.296 -29.312 24.514 1.00 0.00 O ATOM 109 CB ALA A 9 -21.036 -28.701 26.428 1.00 0.00 C ATOM 0 H ALA A 9 -19.483 -28.364 28.363 1.00 0.00 H new ATOM 0 HA ALA A 9 -19.708 -30.383 26.287 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -21.439 -28.832 25.424 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -21.689 -29.193 27.149 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -20.977 -27.637 26.659 1.00 0.00 H new ATOM 115 N ALA A 10 -18.464 -27.376 25.650 1.00 0.00 N ATOM 116 CA ALA A 10 -17.615 -26.630 24.729 1.00 0.00 C ATOM 117 C ALA A 10 -16.298 -27.362 24.504 1.00 0.00 C ATOM 118 O ALA A 10 -15.680 -27.233 23.447 1.00 0.00 O ATOM 119 CB ALA A 10 -17.345 -25.235 25.282 1.00 0.00 C ATOM 0 H ALA A 10 -18.820 -26.827 26.432 1.00 0.00 H new ATOM 0 HA ALA A 10 -18.133 -26.543 23.774 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -16.710 -24.685 24.588 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -18.289 -24.705 25.409 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -16.843 -25.317 26.246 1.00 0.00 H new ATOM 125 N PHE A 11 -15.870 -28.132 25.500 1.00 0.00 N ATOM 126 CA PHE A 11 -14.622 -28.881 25.399 1.00 0.00 C ATOM 127 C PHE A 11 -14.706 -29.887 24.258 1.00 0.00 C ATOM 128 O PHE A 11 -13.780 -30.009 23.457 1.00 0.00 O ATOM 129 CB PHE A 11 -14.321 -29.597 26.718 1.00 0.00 C ATOM 130 CG PHE A 11 -12.932 -30.222 26.772 1.00 0.00 C ATOM 131 CD1 PHE A 11 -12.004 -29.966 25.766 1.00 0.00 C ATOM 132 CD2 PHE A 11 -12.582 -31.056 27.829 1.00 0.00 C ATOM 133 CE1 PHE A 11 -10.744 -30.537 25.821 1.00 0.00 C ATOM 134 CE2 PHE A 11 -11.320 -31.625 27.877 1.00 0.00 C ATOM 135 CZ PHE A 11 -10.402 -31.366 26.874 1.00 0.00 C ATOM 0 H PHE A 11 -16.367 -28.253 26.383 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.811 -28.183 25.192 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.422 -28.886 27.538 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -15.067 -30.376 26.877 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.268 -29.321 24.941 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -13.296 -31.260 28.614 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.026 -30.335 25.040 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -11.052 -32.272 28.699 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.419 -31.811 26.914 1.00 0.00 H new ATOM 145 N ASN A 12 -15.825 -30.604 24.185 1.00 0.00 N ATOM 146 CA ASN A 12 -16.030 -31.596 23.134 1.00 0.00 C ATOM 147 C ASN A 12 -16.416 -30.926 21.814 1.00 0.00 C ATOM 148 O ASN A 12 -16.515 -31.593 20.784 1.00 0.00 O ATOM 149 CB ASN A 12 -17.121 -32.576 23.553 1.00 0.00 C ATOM 150 CG ASN A 12 -16.916 -33.919 22.864 1.00 0.00 C ATOM 151 OD1 ASN A 12 -15.974 -34.095 22.091 1.00 0.00 O ATOM 152 ND2 ASN A 12 -17.801 -34.869 23.143 1.00 0.00 N ATOM 0 H ASN A 12 -16.602 -30.516 24.840 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.094 -32.134 22.985 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.105 -32.708 24.635 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -18.100 -32.173 23.295 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.715 -35.789 22.710 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -18.566 -34.679 23.790 1.00 0.00 H new ATOM 159 N SER A 13 -16.634 -29.610 21.840 1.00 0.00 N ATOM 160 CA SER A 13 -17.008 -28.871 20.640 1.00 0.00 C ATOM 161 C SER A 13 -15.766 -28.485 19.848 1.00 0.00 C ATOM 162 O SER A 13 -15.819 -28.319 18.630 1.00 0.00 O ATOM 163 CB SER A 13 -17.788 -27.620 21.025 1.00 0.00 C ATOM 164 OG SER A 13 -18.655 -27.893 22.117 1.00 0.00 O ATOM 0 H SER A 13 -16.557 -29.037 22.680 1.00 0.00 H new ATOM 0 HA SER A 13 -17.636 -29.508 20.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 -17.097 -26.821 21.292 1.00 0.00 H new ATOM 0 HB3 SER A 13 -18.368 -27.268 20.172 1.00 0.00 H new ATOM 0 HG SER A 13 -19.360 -27.213 22.153 1.00 0.00 H new ATOM 170 N LEU A 14 -14.645 -28.343 20.550 1.00 0.00 N ATOM 171 CA LEU A 14 -13.383 -27.974 19.918 1.00 0.00 C ATOM 172 C LEU A 14 -13.043 -28.947 18.794 1.00 0.00 C ATOM 173 O LEU A 14 -12.299 -28.610 17.873 1.00 0.00 O ATOM 174 CB LEU A 14 -12.265 -27.965 20.957 1.00 0.00 C ATOM 175 CG LEU A 14 -10.914 -27.650 20.318 1.00 0.00 C ATOM 176 CD1 LEU A 14 -10.903 -26.243 19.718 1.00 0.00 C ATOM 177 CD2 LEU A 14 -9.772 -27.809 21.326 1.00 0.00 C ATOM 0 H LEU A 14 -14.586 -28.478 21.559 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.485 -26.976 19.493 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.487 -27.225 21.726 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.218 -28.935 21.452 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.759 -28.368 19.512 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.929 -26.046 19.270 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.676 -26.168 18.953 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.096 -25.511 20.503 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.824 -27.578 20.841 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.927 -27.127 22.162 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.751 -28.835 21.693 1.00 0.00 H new ATOM 189 N GLN A 15 -13.594 -30.150 18.875 1.00 0.00 N ATOM 190 CA GLN A 15 -13.352 -31.175 17.864 1.00 0.00 C ATOM 191 C GLN A 15 -14.194 -30.907 16.623 1.00 0.00 C ATOM 192 O GLN A 15 -13.833 -31.308 15.518 1.00 0.00 O ATOM 193 CB GLN A 15 -13.682 -32.553 18.431 1.00 0.00 C ATOM 194 CG GLN A 15 -13.083 -33.661 17.573 1.00 0.00 C ATOM 195 CD GLN A 15 -13.941 -34.916 17.657 1.00 0.00 C ATOM 196 OE1 GLN A 15 -14.536 -35.340 16.666 1.00 0.00 O ATOM 197 NE2 GLN A 15 -14.005 -35.513 18.842 1.00 0.00 N ATOM 0 H GLN A 15 -14.213 -30.442 19.631 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.299 -31.147 17.583 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -13.300 -32.631 19.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -14.764 -32.677 18.486 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -13.011 -33.330 16.537 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -12.069 -33.882 17.908 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.495 -35.126 19.636 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.564 -36.358 18.958 1.00 0.00 H new ATOM 206 N ALA A 16 -15.320 -30.225 16.813 1.00 0.00 N ATOM 207 CA ALA A 16 -16.215 -29.902 15.706 1.00 0.00 C ATOM 208 C ALA A 16 -15.583 -28.849 14.804 1.00 0.00 C ATOM 209 O ALA A 16 -15.905 -28.762 13.618 1.00 0.00 O ATOM 210 CB ALA A 16 -17.549 -29.395 16.246 1.00 0.00 C ATOM 0 H ALA A 16 -15.634 -29.886 17.722 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.388 -30.805 15.120 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -18.211 -29.156 15.414 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -18.008 -30.166 16.865 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.382 -28.500 16.845 1.00 0.00 H new ATOM 216 N SER A 17 -14.682 -28.052 15.368 1.00 0.00 N ATOM 217 CA SER A 17 -14.004 -27.004 14.611 1.00 0.00 C ATOM 218 C SER A 17 -13.100 -27.616 13.547 1.00 0.00 C ATOM 219 O SER A 17 -12.806 -26.986 12.531 1.00 0.00 O ATOM 220 CB SER A 17 -13.181 -26.130 15.551 1.00 0.00 C ATOM 221 OG SER A 17 -13.772 -24.844 15.674 1.00 0.00 O ATOM 0 H SER A 17 -14.404 -28.111 16.347 1.00 0.00 H new ATOM 0 HA SER A 17 -14.757 -26.389 14.119 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.114 -26.602 16.531 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.163 -26.035 15.172 1.00 0.00 H new ATOM 0 HG SER A 17 -13.235 -24.294 16.281 1.00 0.00 H new ATOM 227 N ALA A 18 -12.657 -28.846 13.789 1.00 0.00 N ATOM 228 CA ALA A 18 -11.781 -29.547 12.853 1.00 0.00 C ATOM 229 C ALA A 18 -12.380 -29.552 11.453 1.00 0.00 C ATOM 230 O ALA A 18 -11.661 -29.443 10.461 1.00 0.00 O ATOM 231 CB ALA A 18 -11.559 -30.981 13.325 1.00 0.00 C ATOM 0 H ALA A 18 -12.890 -29.380 14.626 1.00 0.00 H new ATOM 0 HA ALA A 18 -10.825 -29.024 12.819 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.905 -31.498 12.623 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.097 -30.972 14.312 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.517 -31.499 13.378 1.00 0.00 H new ATOM 237 N THR A 19 -13.700 -29.686 11.375 1.00 0.00 N ATOM 238 CA THR A 19 -14.389 -29.712 10.089 1.00 0.00 C ATOM 239 C THR A 19 -13.983 -28.513 9.240 1.00 0.00 C ATOM 240 O THR A 19 -13.762 -28.642 8.036 1.00 0.00 O ATOM 241 CB THR A 19 -15.900 -29.716 10.302 1.00 0.00 C ATOM 242 OG1 THR A 19 -16.217 -30.373 11.518 1.00 0.00 O ATOM 243 CG2 THR A 19 -16.612 -30.399 9.138 1.00 0.00 C ATOM 0 H THR A 19 -14.313 -29.778 12.185 1.00 0.00 H new ATOM 0 HA THR A 19 -14.103 -30.622 9.562 1.00 0.00 H new ATOM 0 HB THR A 19 -16.242 -28.682 10.353 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.355 -29.707 12.223 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.688 -30.389 9.313 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.390 -29.867 8.213 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.267 -31.430 9.055 1.00 0.00 H new ATOM 251 N GLU A 20 -13.890 -27.348 9.872 1.00 0.00 N ATOM 252 CA GLU A 20 -13.516 -26.126 9.175 1.00 0.00 C ATOM 253 C GLU A 20 -12.020 -26.097 8.846 1.00 0.00 C ATOM 254 O GLU A 20 -11.543 -25.157 8.210 1.00 0.00 O ATOM 255 CB GLU A 20 -13.870 -24.926 10.040 1.00 0.00 C ATOM 256 CG GLU A 20 -15.207 -24.328 9.635 1.00 0.00 C ATOM 257 CD GLU A 20 -15.094 -23.643 8.279 1.00 0.00 C ATOM 258 OE1 GLU A 20 -15.174 -24.346 7.250 1.00 0.00 O ATOM 259 OE2 GLU A 20 -14.929 -22.406 8.248 1.00 0.00 O ATOM 0 H GLU A 20 -14.069 -27.226 10.869 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.066 -26.090 8.235 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -13.906 -25.228 11.087 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.090 -24.170 9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -15.964 -25.111 9.592 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.534 -23.609 10.386 1.00 0.00 H new ATOM 266 N TYR A 21 -11.280 -27.114 9.282 1.00 0.00 N ATOM 267 CA TYR A 21 -9.843 -27.175 9.032 1.00 0.00 C ATOM 268 C TYR A 21 -9.538 -28.073 7.839 1.00 0.00 C ATOM 269 O TYR A 21 -8.525 -27.893 7.164 1.00 0.00 O ATOM 270 CB TYR A 21 -9.125 -27.697 10.274 1.00 0.00 C ATOM 271 CG TYR A 21 -8.873 -26.625 11.310 1.00 0.00 C ATOM 272 CD1 TYR A 21 -9.736 -25.546 11.424 1.00 0.00 C ATOM 273 CD2 TYR A 21 -7.777 -26.722 12.151 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.501 -24.569 12.376 1.00 0.00 C ATOM 275 CE2 TYR A 21 -7.544 -25.742 13.103 1.00 0.00 C ATOM 276 CZ TYR A 21 -8.408 -24.671 13.210 1.00 0.00 C ATOM 277 OH TYR A 21 -8.174 -23.699 14.156 1.00 0.00 O ATOM 0 H TYR A 21 -11.651 -27.905 9.809 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.488 -26.170 8.804 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.719 -28.493 10.722 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.173 -28.138 9.977 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.592 -25.468 10.770 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.103 -27.562 12.065 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.173 -23.728 12.465 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.689 -25.816 13.759 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.364 -23.922 14.661 1.00 0.00 H new ATOM 287 N ILE A 22 -10.414 -29.039 7.581 1.00 0.00 N ATOM 288 CA ILE A 22 -10.235 -29.958 6.474 1.00 0.00 C ATOM 289 C ILE A 22 -10.161 -29.188 5.152 1.00 0.00 C ATOM 290 O ILE A 22 -9.668 -29.710 4.153 1.00 0.00 O ATOM 291 CB ILE A 22 -11.403 -30.960 6.468 1.00 0.00 C ATOM 292 CG1 ILE A 22 -11.317 -31.932 7.661 1.00 0.00 C ATOM 293 CG2 ILE A 22 -11.460 -31.739 5.163 1.00 0.00 C ATOM 294 CD1 ILE A 22 -12.424 -32.999 7.600 1.00 0.00 C ATOM 0 H ILE A 22 -11.258 -29.202 8.130 1.00 0.00 H new ATOM 0 HA ILE A 22 -9.298 -30.503 6.590 1.00 0.00 H new ATOM 0 HB ILE A 22 -12.321 -30.379 6.563 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.341 -32.418 7.666 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.399 -31.373 8.593 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -12.296 -32.438 5.192 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.594 -31.047 4.332 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -10.530 -32.292 5.028 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -12.333 -33.667 8.456 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -13.399 -32.513 7.621 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -12.325 -33.574 6.679 1.00 0.00 H new ATOM 306 N GLY A 23 -10.648 -27.950 5.152 1.00 0.00 N ATOM 307 CA GLY A 23 -10.626 -27.123 3.948 1.00 0.00 C ATOM 308 C GLY A 23 -9.260 -26.477 3.762 1.00 0.00 C ATOM 309 O GLY A 23 -8.581 -26.709 2.761 1.00 0.00 O ATOM 0 H GLY A 23 -11.061 -27.499 5.968 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -10.866 -27.733 3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -11.392 -26.351 4.017 1.00 0.00 H new ATOM 313 N TYR A 24 -8.861 -25.669 4.737 1.00 0.00 N ATOM 314 CA TYR A 24 -7.570 -24.982 4.695 1.00 0.00 C ATOM 315 C TYR A 24 -6.595 -25.647 5.658 1.00 0.00 C ATOM 316 O TYR A 24 -5.810 -24.978 6.329 1.00 0.00 O ATOM 317 CB TYR A 24 -7.722 -23.495 5.050 1.00 0.00 C ATOM 318 CG TYR A 24 -9.080 -23.130 5.607 1.00 0.00 C ATOM 319 CD1 TYR A 24 -10.139 -22.904 4.746 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.267 -23.022 6.975 1.00 0.00 C ATOM 321 CE1 TYR A 24 -11.383 -22.570 5.252 1.00 0.00 C ATOM 322 CE2 TYR A 24 -10.512 -22.686 7.478 1.00 0.00 C ATOM 323 CZ TYR A 24 -11.563 -22.463 6.615 1.00 0.00 C ATOM 324 OH TYR A 24 -12.799 -22.129 7.116 1.00 0.00 O ATOM 0 H TYR A 24 -9.414 -25.471 5.571 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.181 -25.052 3.679 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.958 -23.226 5.779 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.535 -22.898 4.157 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.995 -22.988 3.679 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.442 -23.200 7.649 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.211 -22.394 4.581 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.659 -22.599 8.544 1.00 0.00 H new ATOM 0 HH TYR A 24 -12.866 -22.426 8.047 1.00 0.00 H new ATOM 334 N ALA A 25 -6.657 -26.973 5.727 1.00 0.00 N ATOM 335 CA ALA A 25 -5.787 -27.738 6.613 1.00 0.00 C ATOM 336 C ALA A 25 -4.321 -27.435 6.324 1.00 0.00 C ATOM 337 O ALA A 25 -3.561 -27.098 7.228 1.00 0.00 O ATOM 338 CB ALA A 25 -6.050 -29.237 6.445 1.00 0.00 C ATOM 0 H ALA A 25 -7.302 -27.541 5.178 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.006 -27.448 7.641 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.395 -29.798 7.111 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.090 -29.454 6.691 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.853 -29.528 5.413 1.00 0.00 H new ATOM 344 N TRP A 26 -3.924 -27.567 5.062 1.00 0.00 N ATOM 345 CA TRP A 26 -2.555 -27.319 4.658 1.00 0.00 C ATOM 346 C TRP A 26 -2.072 -25.962 5.156 1.00 0.00 C ATOM 347 O TRP A 26 -0.900 -25.800 5.496 1.00 0.00 O ATOM 348 CB TRP A 26 -2.477 -27.396 3.143 1.00 0.00 C ATOM 349 CG TRP A 26 -2.864 -28.747 2.623 1.00 0.00 C ATOM 350 CD1 TRP A 26 -3.870 -29.029 1.740 1.00 0.00 C ATOM 351 CD2 TRP A 26 -2.253 -30.011 2.959 1.00 0.00 C ATOM 352 NE1 TRP A 26 -3.901 -30.378 1.524 1.00 0.00 N ATOM 353 CE2 TRP A 26 -2.935 -31.006 2.248 1.00 0.00 C ATOM 354 CE3 TRP A 26 -1.198 -30.394 3.789 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -2.595 -32.344 2.348 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -0.852 -31.732 3.894 1.00 0.00 C ATOM 357 CH2 TRP A 26 -1.545 -32.701 3.179 1.00 0.00 C ATOM 0 H TRP A 26 -4.541 -27.847 4.300 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.904 -28.073 5.100 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -3.132 -26.640 2.709 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -1.462 -27.162 2.821 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -4.531 -28.305 1.288 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.559 -30.850 0.904 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -0.652 -29.649 4.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.136 -33.094 1.790 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.036 -32.024 4.538 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.263 -33.740 3.271 1.00 0.00 H new ATOM 368 N ALA A 27 -2.978 -24.991 5.208 1.00 0.00 N ATOM 369 CA ALA A 27 -2.635 -23.653 5.680 1.00 0.00 C ATOM 370 C ALA A 27 -2.693 -23.609 7.200 1.00 0.00 C ATOM 371 O ALA A 27 -1.805 -23.056 7.849 1.00 0.00 O ATOM 372 CB ALA A 27 -3.593 -22.624 5.089 1.00 0.00 C ATOM 0 H ALA A 27 -3.953 -25.104 4.930 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.622 -23.414 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.327 -21.630 5.449 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.525 -22.646 4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.613 -22.859 5.394 1.00 0.00 H new ATOM 378 N MET A 28 -3.738 -24.208 7.766 1.00 0.00 N ATOM 379 CA MET A 28 -3.901 -24.251 9.210 1.00 0.00 C ATOM 380 C MET A 28 -2.723 -24.995 9.819 1.00 0.00 C ATOM 381 O MET A 28 -2.169 -24.584 10.838 1.00 0.00 O ATOM 382 CB MET A 28 -5.215 -24.964 9.561 1.00 0.00 C ATOM 383 CG MET A 28 -6.120 -24.152 10.498 1.00 0.00 C ATOM 384 SD MET A 28 -5.219 -23.328 11.827 1.00 0.00 S ATOM 385 CE MET A 28 -6.097 -21.758 11.913 1.00 0.00 C ATOM 0 H MET A 28 -4.483 -24.669 7.243 1.00 0.00 H new ATOM 0 HA MET A 28 -3.935 -23.237 9.609 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.759 -25.181 8.641 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.986 -25.921 10.029 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.657 -23.404 9.915 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.868 -24.815 10.933 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.655 -21.136 12.692 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.022 -21.246 10.954 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.146 -21.940 12.146 1.00 0.00 H new ATOM 395 N VAL A 29 -2.331 -26.085 9.168 1.00 0.00 N ATOM 396 CA VAL A 29 -1.202 -26.885 9.620 1.00 0.00 C ATOM 397 C VAL A 29 0.040 -26.010 9.656 1.00 0.00 C ATOM 398 O VAL A 29 0.761 -25.974 10.651 1.00 0.00 O ATOM 399 CB VAL A 29 -0.989 -28.065 8.675 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.230 -28.883 9.093 1.00 0.00 C ATOM 401 CG2 VAL A 29 -2.234 -28.948 8.632 1.00 0.00 C ATOM 0 H VAL A 29 -2.782 -26.435 8.322 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.402 -27.274 10.619 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.808 -27.670 7.675 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.361 -29.718 8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.118 -28.251 9.070 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.083 -29.265 10.103 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.064 -29.784 7.953 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -2.445 -29.329 9.631 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -3.083 -28.362 8.280 1.00 0.00 H new ATOM 411 N VAL A 30 0.268 -25.290 8.561 1.00 0.00 N ATOM 412 CA VAL A 30 1.409 -24.389 8.452 1.00 0.00 C ATOM 413 C VAL A 30 1.411 -23.423 9.628 1.00 0.00 C ATOM 414 O VAL A 30 2.462 -23.104 10.184 1.00 0.00 O ATOM 415 CB VAL A 30 1.330 -23.633 7.123 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.338 -22.486 7.068 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.552 -24.590 5.956 1.00 0.00 C ATOM 0 H VAL A 30 -0.327 -25.314 7.733 1.00 0.00 H new ATOM 0 HA VAL A 30 2.338 -24.958 8.475 1.00 0.00 H new ATOM 0 HB VAL A 30 0.332 -23.202 7.045 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.253 -21.972 6.110 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.134 -21.783 7.876 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.347 -22.883 7.178 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.493 -24.039 5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.536 -25.051 6.045 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.786 -25.365 5.970 1.00 0.00 H new ATOM 427 N VAL A 31 0.225 -22.976 10.006 1.00 0.00 N ATOM 428 CA VAL A 31 0.072 -22.059 11.126 1.00 0.00 C ATOM 429 C VAL A 31 0.419 -22.788 12.425 1.00 0.00 C ATOM 430 O VAL A 31 1.222 -22.313 13.227 1.00 0.00 O ATOM 431 CB VAL A 31 -1.375 -21.519 11.134 1.00 0.00 C ATOM 432 CG1 VAL A 31 -1.990 -21.495 12.535 1.00 0.00 C ATOM 433 CG2 VAL A 31 -1.417 -20.122 10.519 1.00 0.00 C ATOM 0 H VAL A 31 -0.651 -23.234 9.552 1.00 0.00 H new ATOM 0 HA VAL A 31 0.750 -21.211 11.031 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.974 -22.205 10.535 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.007 -21.106 12.479 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.010 -22.506 12.941 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.392 -20.855 13.184 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.442 -19.750 10.529 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.782 -19.451 11.097 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.058 -20.166 9.491 1.00 0.00 H new ATOM 443 N ILE A 32 -0.212 -23.939 12.620 1.00 0.00 N ATOM 444 CA ILE A 32 -0.008 -24.747 13.812 1.00 0.00 C ATOM 445 C ILE A 32 1.435 -25.259 13.891 1.00 0.00 C ATOM 446 O ILE A 32 1.960 -25.458 14.984 1.00 0.00 O ATOM 447 CB ILE A 32 -1.011 -25.906 13.802 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.412 -25.390 14.129 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.608 -27.016 14.779 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.434 -26.523 14.166 1.00 0.00 C ATOM 0 H ILE A 32 -0.878 -24.337 11.957 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.176 -24.135 14.698 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.012 -26.337 12.801 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.397 -24.881 15.093 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.712 -24.653 13.384 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.345 -27.819 14.742 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.370 -27.408 14.501 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.563 -26.612 15.790 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.418 -26.118 14.401 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.467 -27.015 13.194 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.148 -27.247 14.929 1.00 0.00 H new ATOM 462 N VAL A 33 2.077 -25.480 12.743 1.00 0.00 N ATOM 463 CA VAL A 33 3.446 -25.973 12.723 1.00 0.00 C ATOM 464 C VAL A 33 4.327 -25.149 13.657 1.00 0.00 C ATOM 465 O VAL A 33 5.265 -25.667 14.261 1.00 0.00 O ATOM 466 CB VAL A 33 3.981 -25.932 11.293 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.477 -26.218 11.255 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.232 -26.939 10.429 1.00 0.00 C ATOM 0 H VAL A 33 1.669 -25.325 11.821 1.00 0.00 H new ATOM 0 HA VAL A 33 3.461 -27.004 13.076 1.00 0.00 H new ATOM 0 HB VAL A 33 3.820 -24.929 10.898 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.828 -26.182 10.224 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.006 -25.469 11.845 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.669 -27.208 11.669 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.619 -26.904 9.411 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.370 -27.941 10.835 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.170 -26.694 10.422 1.00 0.00 H new ATOM 478 N GLY A 34 4.018 -23.863 13.771 1.00 0.00 N ATOM 479 CA GLY A 34 4.781 -22.965 14.632 1.00 0.00 C ATOM 480 C GLY A 34 4.342 -23.103 16.086 1.00 0.00 C ATOM 481 O GLY A 34 5.106 -22.803 17.003 1.00 0.00 O ATOM 0 H GLY A 34 3.244 -23.418 13.278 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.844 -23.188 14.546 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.644 -21.935 14.303 1.00 0.00 H new ATOM 485 N ALA A 35 3.109 -23.556 16.291 1.00 0.00 N ATOM 486 CA ALA A 35 2.570 -23.730 17.636 1.00 0.00 C ATOM 487 C ALA A 35 2.865 -25.133 18.155 1.00 0.00 C ATOM 488 O ALA A 35 3.179 -25.316 19.331 1.00 0.00 O ATOM 489 CB ALA A 35 1.063 -23.486 17.626 1.00 0.00 C ATOM 0 H ALA A 35 2.464 -23.809 15.543 1.00 0.00 H new ATOM 0 HA ALA A 35 3.048 -23.008 18.298 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.666 -23.617 18.633 1.00 0.00 H new ATOM 0 HB2 ALA A 35 0.861 -22.470 17.286 1.00 0.00 H new ATOM 0 HB3 ALA A 35 0.584 -24.196 16.952 1.00 0.00 H new ATOM 495 N THR A 36 2.761 -26.121 17.271 1.00 0.00 N ATOM 496 CA THR A 36 3.014 -27.513 17.635 1.00 0.00 C ATOM 497 C THR A 36 4.335 -27.638 18.385 1.00 0.00 C ATOM 498 O THR A 36 4.414 -28.308 19.414 1.00 0.00 O ATOM 499 CB THR A 36 3.044 -28.380 16.378 1.00 0.00 C ATOM 500 OG1 THR A 36 1.843 -28.208 15.643 1.00 0.00 O ATOM 501 CG2 THR A 36 3.231 -29.852 16.735 1.00 0.00 C ATOM 0 H THR A 36 2.502 -25.983 16.294 1.00 0.00 H new ATOM 0 HA THR A 36 2.211 -27.854 18.288 1.00 0.00 H new ATOM 0 HB THR A 36 3.889 -28.067 15.766 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.798 -28.877 14.929 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.249 -30.448 15.823 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.172 -29.980 17.271 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.406 -30.181 17.367 1.00 0.00 H new ATOM 509 N ILE A 37 5.369 -26.989 17.862 1.00 0.00 N ATOM 510 CA ILE A 37 6.687 -27.022 18.476 1.00 0.00 C ATOM 511 C ILE A 37 6.653 -26.389 19.865 1.00 0.00 C ATOM 512 O ILE A 37 7.409 -26.779 20.755 1.00 0.00 O ATOM 513 CB ILE A 37 7.667 -26.296 17.575 1.00 0.00 C ATOM 514 CG1 ILE A 37 7.777 -27.056 16.255 1.00 0.00 C ATOM 515 CG2 ILE A 37 9.032 -26.117 18.251 1.00 0.00 C ATOM 516 CD1 ILE A 37 8.832 -28.147 16.312 1.00 0.00 C ATOM 0 H ILE A 37 5.317 -26.431 17.010 1.00 0.00 H new ATOM 0 HA ILE A 37 7.006 -28.057 18.597 1.00 0.00 H new ATOM 0 HB ILE A 37 7.298 -25.290 17.375 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.811 -27.498 16.010 1.00 0.00 H new ATOM 0 HG13 ILE A 37 8.020 -26.358 15.454 1.00 0.00 H new ATOM 0 HG21 ILE A 37 9.707 -25.593 17.575 1.00 0.00 H new ATOM 0 HG22 ILE A 37 8.912 -25.536 19.166 1.00 0.00 H new ATOM 0 HG23 ILE A 37 9.449 -27.094 18.494 1.00 0.00 H new ATOM 0 HD11 ILE A 37 8.876 -28.661 15.352 1.00 0.00 H new ATOM 0 HD12 ILE A 37 9.803 -27.703 16.530 1.00 0.00 H new ATOM 0 HD13 ILE A 37 8.575 -28.861 17.095 1.00 0.00 H new ATOM 528 N GLY A 38 5.771 -25.409 20.041 1.00 0.00 N ATOM 529 CA GLY A 38 5.636 -24.717 21.320 1.00 0.00 C ATOM 530 C GLY A 38 5.002 -25.623 22.367 1.00 0.00 C ATOM 531 O GLY A 38 5.471 -25.692 23.503 1.00 0.00 O ATOM 0 H GLY A 38 5.138 -25.076 19.314 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.616 -24.388 21.665 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.027 -23.823 21.191 1.00 0.00 H new ATOM 535 N ILE A 39 3.934 -26.319 21.983 1.00 0.00 N ATOM 536 CA ILE A 39 3.239 -27.222 22.900 1.00 0.00 C ATOM 537 C ILE A 39 4.240 -28.135 23.601 1.00 0.00 C ATOM 538 O ILE A 39 4.003 -28.590 24.720 1.00 0.00 O ATOM 539 CB ILE A 39 2.209 -28.057 22.141 1.00 0.00 C ATOM 540 CG1 ILE A 39 1.165 -27.152 21.489 1.00 0.00 C ATOM 541 CG2 ILE A 39 1.529 -29.058 23.080 1.00 0.00 C ATOM 542 CD1 ILE A 39 0.065 -27.967 20.812 1.00 0.00 C ATOM 0 H ILE A 39 3.532 -26.276 21.047 1.00 0.00 H new ATOM 0 HA ILE A 39 2.722 -26.625 23.651 1.00 0.00 H new ATOM 0 HB ILE A 39 2.727 -28.612 21.359 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.725 -26.500 22.243 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.648 -26.508 20.754 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.799 -29.643 22.521 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.279 -29.725 23.506 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.025 -28.519 23.882 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.661 -27.292 20.358 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.504 -28.600 20.041 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.434 -28.591 21.553 1.00 0.00 H new ATOM 554 N LYS A 40 5.362 -28.391 22.936 1.00 0.00 N ATOM 555 CA LYS A 40 6.408 -29.240 23.493 1.00 0.00 C ATOM 556 C LYS A 40 7.233 -28.455 24.505 1.00 0.00 C ATOM 557 O LYS A 40 7.219 -28.751 25.699 1.00 0.00 O ATOM 558 CB LYS A 40 7.310 -29.754 22.375 1.00 0.00 C ATOM 559 CG LYS A 40 8.382 -30.695 22.919 1.00 0.00 C ATOM 560 CD LYS A 40 9.773 -30.284 22.443 1.00 0.00 C ATOM 561 CE LYS A 40 10.756 -30.208 23.608 1.00 0.00 C ATOM 562 NZ LYS A 40 12.101 -29.751 23.153 1.00 0.00 N ATOM 0 H LYS A 40 5.570 -28.021 22.008 1.00 0.00 H new ATOM 0 HA LYS A 40 5.945 -30.089 23.996 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.709 -30.275 21.630 1.00 0.00 H new ATOM 0 HB3 LYS A 40 7.784 -28.912 21.870 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.352 -30.692 24.009 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.171 -31.715 22.597 1.00 0.00 H new ATOM 0 HD2 LYS A 40 10.134 -31.001 21.705 1.00 0.00 H new ATOM 0 HD3 LYS A 40 9.719 -29.315 21.946 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.374 -29.523 24.365 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.842 -31.187 24.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.747 -29.709 23.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 12.474 -30.418 22.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 12.021 -28.806 22.726 1.00 0.00 H new ATOM 576 N LEU A 41 7.955 -27.456 24.012 1.00 0.00 N ATOM 577 CA LEU A 41 8.796 -26.619 24.863 1.00 0.00 C ATOM 578 C LEU A 41 7.982 -25.997 25.989 1.00 0.00 C ATOM 579 O LEU A 41 8.425 -25.945 27.137 1.00 0.00 O ATOM 580 CB LEU A 41 9.460 -25.514 24.030 1.00 0.00 C ATOM 581 CG LEU A 41 8.438 -24.730 23.210 1.00 0.00 C ATOM 582 CD1 LEU A 41 7.972 -23.487 23.967 1.00 0.00 C ATOM 583 CD2 LEU A 41 9.033 -24.338 21.861 1.00 0.00 C ATOM 0 H LEU A 41 7.976 -27.204 23.024 1.00 0.00 H new ATOM 0 HA LEU A 41 9.568 -27.251 25.302 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.995 -24.832 24.691 1.00 0.00 H new ATOM 0 HB3 LEU A 41 10.199 -25.957 23.362 1.00 0.00 H new ATOM 0 HG LEU A 41 7.572 -25.369 23.040 1.00 0.00 H new ATOM 0 HD11 LEU A 41 7.244 -22.945 23.363 1.00 0.00 H new ATOM 0 HD12 LEU A 41 7.511 -23.786 24.909 1.00 0.00 H new ATOM 0 HD13 LEU A 41 8.827 -22.843 24.170 1.00 0.00 H new ATOM 0 HD21 LEU A 41 8.294 -23.780 21.286 1.00 0.00 H new ATOM 0 HD22 LEU A 41 9.915 -23.717 22.019 1.00 0.00 H new ATOM 0 HD23 LEU A 41 9.315 -25.237 21.313 1.00 0.00 H new ATOM 595 N PHE A 42 6.798 -25.521 25.651 1.00 0.00 N ATOM 596 CA PHE A 42 5.911 -24.887 26.623 1.00 0.00 C ATOM 597 C PHE A 42 5.378 -25.906 27.621 1.00 0.00 C ATOM 598 O PHE A 42 4.972 -25.546 28.726 1.00 0.00 O ATOM 599 CB PHE A 42 4.752 -24.211 25.900 1.00 0.00 C ATOM 600 CG PHE A 42 4.371 -22.888 26.516 1.00 0.00 C ATOM 601 CD1 PHE A 42 5.062 -21.737 26.169 1.00 0.00 C ATOM 602 CD2 PHE A 42 3.333 -22.820 27.432 1.00 0.00 C ATOM 603 CE1 PHE A 42 4.714 -20.522 26.735 1.00 0.00 C ATOM 604 CE2 PHE A 42 2.985 -21.604 27.998 1.00 0.00 C ATOM 605 CZ PHE A 42 3.676 -20.455 27.650 1.00 0.00 C ATOM 0 H PHE A 42 6.421 -25.560 24.704 1.00 0.00 H new ATOM 0 HA PHE A 42 6.482 -24.139 27.173 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.022 -24.056 24.855 1.00 0.00 H new ATOM 0 HB3 PHE A 42 3.887 -24.874 25.910 1.00 0.00 H new ATOM 0 HD1 PHE A 42 5.872 -21.788 25.457 1.00 0.00 H new ATOM 0 HD2 PHE A 42 2.795 -23.716 27.705 1.00 0.00 H new ATOM 0 HE1 PHE A 42 5.252 -19.626 26.463 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.175 -21.552 28.710 1.00 0.00 H new ATOM 0 HZ PHE A 42 3.406 -19.507 28.092 1.00 0.00 H new ATOM 615 N LYS A 43 5.393 -27.179 27.242 1.00 0.00 N ATOM 616 CA LYS A 43 4.925 -28.233 28.124 1.00 0.00 C ATOM 617 C LYS A 43 5.931 -28.393 29.265 1.00 0.00 C ATOM 618 O LYS A 43 5.563 -28.736 30.389 1.00 0.00 O ATOM 619 CB LYS A 43 4.722 -29.529 27.317 1.00 0.00 C ATOM 620 CG LYS A 43 5.180 -30.762 28.068 1.00 0.00 C ATOM 621 CD LYS A 43 4.433 -31.998 27.592 1.00 0.00 C ATOM 622 CE LYS A 43 4.998 -32.510 26.270 1.00 0.00 C ATOM 623 NZ LYS A 43 3.908 -32.892 25.327 1.00 0.00 N ATOM 0 H LYS A 43 5.724 -27.502 26.333 1.00 0.00 H new ATOM 0 HA LYS A 43 3.959 -27.982 28.563 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.667 -29.633 27.064 1.00 0.00 H new ATOM 0 HB3 LYS A 43 5.269 -29.457 26.377 1.00 0.00 H new ATOM 0 HG2 LYS A 43 6.251 -30.902 27.925 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.017 -30.623 29.137 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.502 -32.781 28.347 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.375 -31.763 27.472 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.621 -31.740 25.816 1.00 0.00 H new ATOM 0 HE3 LYS A 43 5.640 -33.371 26.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.323 -33.236 24.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.329 -33.644 25.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.311 -32.063 25.132 1.00 0.00 H new ATOM 637 N LYS A 44 7.196 -28.117 28.968 1.00 0.00 N ATOM 638 CA LYS A 44 8.254 -28.205 29.964 1.00 0.00 C ATOM 639 C LYS A 44 8.406 -26.855 30.658 1.00 0.00 C ATOM 640 O LYS A 44 7.762 -26.601 31.677 1.00 0.00 O ATOM 641 CB LYS A 44 9.566 -28.626 29.304 1.00 0.00 C ATOM 642 CG LYS A 44 9.873 -30.105 29.568 1.00 0.00 C ATOM 643 CD LYS A 44 11.340 -30.432 29.245 1.00 0.00 C ATOM 644 CE LYS A 44 12.265 -30.165 30.445 1.00 0.00 C ATOM 645 NZ LYS A 44 11.920 -28.886 31.130 1.00 0.00 N ATOM 0 H LYS A 44 7.513 -27.830 28.042 1.00 0.00 H new ATOM 0 HA LYS A 44 7.994 -28.958 30.708 1.00 0.00 H new ATOM 0 HB2 LYS A 44 9.508 -28.451 28.230 1.00 0.00 H new ATOM 0 HB3 LYS A 44 10.381 -28.010 29.684 1.00 0.00 H new ATOM 0 HG2 LYS A 44 9.666 -30.342 30.612 1.00 0.00 H new ATOM 0 HG3 LYS A 44 9.216 -30.730 28.963 1.00 0.00 H new ATOM 0 HD2 LYS A 44 11.422 -31.478 28.949 1.00 0.00 H new ATOM 0 HD3 LYS A 44 11.667 -29.833 28.395 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.190 -30.990 31.154 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.300 -30.129 30.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.552 -28.746 31.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 12.032 -28.095 30.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 10.934 -28.924 31.460 1.00 0.00 H new ATOM 659 N PHE A 45 9.245 -25.984 30.094 1.00 0.00 N ATOM 660 CA PHE A 45 9.473 -24.648 30.646 1.00 0.00 C ATOM 661 C PHE A 45 9.558 -24.702 32.173 1.00 0.00 C ATOM 662 O PHE A 45 8.662 -24.243 32.879 1.00 0.00 O ATOM 663 CB PHE A 45 8.356 -23.704 30.174 1.00 0.00 C ATOM 664 CG PHE A 45 8.234 -22.439 30.991 1.00 0.00 C ATOM 665 CD1 PHE A 45 9.370 -21.786 31.436 1.00 0.00 C ATOM 666 CD2 PHE A 45 6.981 -21.930 31.294 1.00 0.00 C ATOM 667 CE1 PHE A 45 9.256 -20.627 32.184 1.00 0.00 C ATOM 668 CE2 PHE A 45 6.866 -20.771 32.042 1.00 0.00 C ATOM 669 CZ PHE A 45 8.004 -20.120 32.487 1.00 0.00 C ATOM 0 H PHE A 45 9.781 -26.183 29.249 1.00 0.00 H new ATOM 0 HA PHE A 45 10.427 -24.263 30.285 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.537 -23.436 29.133 1.00 0.00 H new ATOM 0 HB3 PHE A 45 7.406 -24.238 30.205 1.00 0.00 H new ATOM 0 HD1 PHE A 45 10.347 -22.181 31.199 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.094 -22.438 30.946 1.00 0.00 H new ATOM 0 HE1 PHE A 45 10.143 -20.118 32.531 1.00 0.00 H new ATOM 0 HE2 PHE A 45 5.889 -20.375 32.278 1.00 0.00 H new ATOM 0 HZ PHE A 45 7.915 -19.216 33.071 1.00 0.00 H new ATOM 679 N THR A 46 10.646 -25.280 32.666 1.00 0.00 N ATOM 680 CA THR A 46 10.865 -25.411 34.100 1.00 0.00 C ATOM 681 C THR A 46 12.181 -24.757 34.499 1.00 0.00 C ATOM 682 O THR A 46 12.997 -25.357 35.198 1.00 0.00 O ATOM 683 CB THR A 46 10.875 -26.886 34.494 1.00 0.00 C ATOM 684 OG1 THR A 46 11.485 -27.657 33.471 1.00 0.00 O ATOM 685 CG2 THR A 46 9.458 -27.388 34.754 1.00 0.00 C ATOM 0 H THR A 46 11.394 -25.667 32.090 1.00 0.00 H new ATOM 0 HA THR A 46 10.053 -24.907 34.624 1.00 0.00 H new ATOM 0 HB THR A 46 11.450 -26.993 35.414 1.00 0.00 H new ATOM 0 HG1 THR A 46 11.489 -28.602 33.732 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.491 -28.441 35.033 1.00 0.00 H new ATOM 0 HG22 THR A 46 9.011 -26.812 35.564 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.859 -27.270 33.851 1.00 0.00 H new ATOM 693 N SER A 47 12.385 -23.522 34.050 1.00 0.00 N ATOM 694 CA SER A 47 13.607 -22.785 34.359 1.00 0.00 C ATOM 695 C SER A 47 13.476 -22.033 35.683 1.00 0.00 C ATOM 696 O SER A 47 14.470 -21.556 36.228 1.00 0.00 O ATOM 697 CB SER A 47 13.918 -21.801 33.235 1.00 0.00 C ATOM 698 OG SER A 47 13.658 -22.396 31.971 1.00 0.00 O ATOM 0 H SER A 47 11.720 -23.010 33.471 1.00 0.00 H new ATOM 0 HA SER A 47 14.423 -23.502 34.452 1.00 0.00 H new ATOM 0 HB2 SER A 47 13.313 -20.902 33.352 1.00 0.00 H new ATOM 0 HB3 SER A 47 14.962 -21.493 33.291 1.00 0.00 H new ATOM 0 HG SER A 47 13.860 -21.753 31.259 1.00 0.00 H new ATOM 704 N LYS A 48 12.249 -21.936 36.202 1.00 0.00 N ATOM 705 CA LYS A 48 11.979 -21.251 37.464 1.00 0.00 C ATOM 706 C LYS A 48 12.791 -19.957 37.582 1.00 0.00 C ATOM 707 O LYS A 48 12.331 -18.899 37.157 1.00 0.00 O ATOM 708 CB LYS A 48 12.293 -22.194 38.624 1.00 0.00 C ATOM 709 CG LYS A 48 11.339 -23.394 38.681 1.00 0.00 C ATOM 710 CD LYS A 48 11.593 -24.355 37.520 1.00 0.00 C ATOM 711 CE LYS A 48 11.505 -25.820 37.954 1.00 0.00 C ATOM 712 NZ LYS A 48 12.141 -26.039 39.286 1.00 0.00 N ATOM 0 H LYS A 48 11.419 -22.330 35.759 1.00 0.00 H new ATOM 0 HA LYS A 48 10.925 -20.974 37.495 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.318 -22.553 38.529 1.00 0.00 H new ATOM 0 HB3 LYS A 48 12.234 -21.642 39.562 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.467 -23.920 39.627 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.307 -23.044 38.648 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.866 -24.168 36.729 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.579 -24.161 37.099 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.459 -26.125 37.995 1.00 0.00 H new ATOM 0 HE3 LYS A 48 11.992 -26.450 37.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.507 -27.011 39.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 12.925 -25.367 39.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.436 -25.892 40.036 1.00 0.00 H new ATOM 726 N ALA A 49 13.988 -20.041 38.161 1.00 0.00 N ATOM 727 CA ALA A 49 14.841 -18.872 38.329 1.00 0.00 C ATOM 728 C ALA A 49 15.173 -18.251 36.978 1.00 0.00 C ATOM 729 O ALA A 49 16.241 -18.497 36.416 1.00 0.00 O ATOM 730 CB ALA A 49 16.122 -19.286 39.040 1.00 0.00 C ATOM 0 H ALA A 49 14.387 -20.908 38.521 1.00 0.00 H new ATOM 0 HA ALA A 49 14.313 -18.128 38.926 1.00 0.00 H new ATOM 0 HB1 ALA A 49 16.765 -18.415 39.169 1.00 0.00 H new ATOM 0 HB2 ALA A 49 15.877 -19.704 40.017 1.00 0.00 H new ATOM 0 HB3 ALA A 49 16.642 -20.036 38.445 1.00 0.00 H new ATOM 736 N SER A 50 14.252 -17.443 36.460 1.00 0.00 N ATOM 737 CA SER A 50 14.442 -16.785 35.171 1.00 0.00 C ATOM 738 C SER A 50 14.881 -17.795 34.116 1.00 0.00 C ATOM 739 O SER A 50 16.103 -18.003 33.962 1.00 0.00 O ATOM 740 CB SER A 50 15.486 -15.681 35.299 1.00 0.00 C ATOM 741 OG SER A 50 14.876 -14.406 35.151 1.00 0.00 O ATOM 742 OXT SER A 50 14.000 -18.377 33.448 1.00 0.00 O ATOM 0 H SER A 50 13.365 -17.228 36.915 1.00 0.00 H new ATOM 0 HA SER A 50 13.493 -16.347 34.861 1.00 0.00 H new ATOM 0 HB2 SER A 50 15.977 -15.746 36.270 1.00 0.00 H new ATOM 0 HB3 SER A 50 16.259 -15.812 34.542 1.00 0.00 H new ATOM 0 HG SER A 50 15.556 -13.706 35.237 1.00 0.00 H new TER 748 SER A 50