USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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 :FLIP amide:sc= -0.757 F(o=-3.3!,f=0.52) USER MOD Set 1.2: A 21 TYR OH : rot -1:sc= 1.27 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 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.216 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 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 62:sc= -1.01! USER MOD Single : A 47 SER OG : rot -140:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= -1.39! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.559 -0.507 -8.598 1.00 0.00 N ATOM 2 CA ALA A 1 -1.690 -1.414 -7.798 1.00 0.00 C ATOM 3 C ALA A 1 -0.832 -2.260 -8.739 1.00 0.00 C ATOM 4 O ALA A 1 -1.337 -3.034 -9.530 1.00 0.00 O ATOM 5 CB ALA A 1 -2.564 -2.332 -6.941 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.143 0.068 -7.958 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.966 0.117 -9.181 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.176 -1.073 -9.215 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.043 -0.821 -7.152 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.929 -2.996 -6.355 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.176 -1.729 -6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.211 -2.925 -7.587 1.00 0.00 H new ATOM 13 N GLU A 2 0.462 -2.119 -8.661 1.00 0.00 N ATOM 14 CA GLU A 2 1.353 -2.913 -9.551 1.00 0.00 C ATOM 15 C GLU A 2 0.992 -2.640 -11.012 1.00 0.00 C ATOM 16 O GLU A 2 0.103 -1.867 -11.307 1.00 0.00 O ATOM 17 CB GLU A 2 1.176 -4.402 -9.252 1.00 0.00 C ATOM 18 CG GLU A 2 2.547 -5.071 -9.161 1.00 0.00 C ATOM 19 CD GLU A 2 2.666 -6.143 -10.245 1.00 0.00 C ATOM 20 OE1 GLU A 2 1.655 -6.745 -10.568 1.00 0.00 O ATOM 21 OE2 GLU A 2 3.765 -6.345 -10.733 1.00 0.00 O ATOM 0 H GLU A 2 0.941 -1.488 -8.019 1.00 0.00 H new ATOM 0 HA GLU A 2 2.390 -2.627 -9.374 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.633 -4.534 -8.316 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.581 -4.873 -10.035 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.335 -4.327 -9.282 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.680 -5.519 -8.176 1.00 0.00 H new ATOM 28 N GLY A 3 1.674 -3.271 -11.928 1.00 0.00 N ATOM 29 CA GLY A 3 1.368 -3.048 -13.370 1.00 0.00 C ATOM 30 C GLY A 3 2.647 -2.653 -14.109 1.00 0.00 C ATOM 31 O GLY A 3 2.781 -2.874 -15.297 1.00 0.00 O ATOM 0 H GLY A 3 2.429 -3.931 -11.741 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.948 -3.954 -13.808 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.618 -2.265 -13.476 1.00 0.00 H new ATOM 35 N ASP A 4 3.590 -2.072 -13.419 1.00 0.00 N ATOM 36 CA ASP A 4 4.859 -1.664 -14.086 1.00 0.00 C ATOM 37 C ASP A 4 5.908 -1.319 -13.025 1.00 0.00 C ATOM 38 O ASP A 4 6.091 -0.172 -12.670 1.00 0.00 O ATOM 39 CB ASP A 4 4.600 -0.438 -14.966 1.00 0.00 C ATOM 40 CG ASP A 4 4.691 -0.838 -16.440 1.00 0.00 C ATOM 41 OD1 ASP A 4 3.698 -1.310 -16.968 1.00 0.00 O ATOM 42 OD2 ASP A 4 5.752 -0.665 -17.016 1.00 0.00 O ATOM 0 H ASP A 4 3.537 -1.862 -12.422 1.00 0.00 H new ATOM 0 HA ASP A 4 5.225 -2.485 -14.703 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.615 -0.025 -14.751 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.328 0.342 -14.744 1.00 0.00 H new ATOM 47 N ASP A 5 6.597 -2.304 -12.514 1.00 0.00 N ATOM 48 CA ASP A 5 7.631 -2.028 -11.478 1.00 0.00 C ATOM 49 C ASP A 5 8.506 -3.273 -11.279 1.00 0.00 C ATOM 50 O ASP A 5 8.207 -4.329 -11.799 1.00 0.00 O ATOM 51 CB ASP A 5 6.944 -1.673 -10.158 1.00 0.00 C ATOM 52 CG ASP A 5 7.306 -0.240 -9.764 1.00 0.00 C ATOM 53 OD1 ASP A 5 7.598 0.542 -10.653 1.00 0.00 O ATOM 54 OD2 ASP A 5 7.285 0.051 -8.579 1.00 0.00 O ATOM 0 H ASP A 5 6.488 -3.286 -12.769 1.00 0.00 H new ATOM 0 HA ASP A 5 8.255 -1.195 -11.802 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.863 -1.771 -10.260 1.00 0.00 H new ATOM 0 HB3 ASP A 5 7.255 -2.366 -9.376 1.00 0.00 H new ATOM 59 N PRO A 6 9.566 -3.104 -10.522 1.00 0.00 N ATOM 60 CA PRO A 6 10.504 -4.189 -10.228 1.00 0.00 C ATOM 61 C PRO A 6 9.933 -5.106 -9.140 1.00 0.00 C ATOM 62 O PRO A 6 10.390 -5.110 -8.014 1.00 0.00 O ATOM 63 CB PRO A 6 11.757 -3.464 -9.726 1.00 0.00 C ATOM 64 CG PRO A 6 11.276 -2.070 -9.224 1.00 0.00 C ATOM 65 CD PRO A 6 9.911 -1.815 -9.904 1.00 0.00 C ATOM 0 HA PRO A 6 10.705 -4.824 -11.090 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.236 -4.024 -8.923 1.00 0.00 H new ATOM 0 HB3 PRO A 6 12.492 -3.359 -10.524 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.178 -2.060 -8.138 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.993 -1.293 -9.487 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.157 -1.507 -9.180 1.00 0.00 H new ATOM 0 HD3 PRO A 6 9.980 -1.022 -10.649 1.00 0.00 H new ATOM 73 N ALA A 7 8.937 -5.879 -9.468 1.00 0.00 N ATOM 74 CA ALA A 7 8.336 -6.791 -8.454 1.00 0.00 C ATOM 75 C ALA A 7 7.948 -5.985 -7.213 1.00 0.00 C ATOM 76 O ALA A 7 8.249 -6.359 -6.096 1.00 0.00 O ATOM 77 CB ALA A 7 9.351 -7.868 -8.066 1.00 0.00 C ATOM 0 H ALA A 7 8.512 -5.920 -10.394 1.00 0.00 H new ATOM 0 HA ALA A 7 7.449 -7.265 -8.873 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.910 -8.534 -7.324 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.628 -8.442 -8.950 1.00 0.00 H new ATOM 0 HB3 ALA A 7 10.240 -7.396 -7.647 1.00 0.00 H new ATOM 83 N LYS A 8 7.277 -4.881 -7.402 1.00 0.00 N ATOM 84 CA LYS A 8 6.862 -4.049 -6.237 1.00 0.00 C ATOM 85 C LYS A 8 5.967 -4.879 -5.315 1.00 0.00 C ATOM 86 O LYS A 8 5.717 -4.517 -4.183 1.00 0.00 O ATOM 87 CB LYS A 8 6.083 -2.831 -6.738 1.00 0.00 C ATOM 88 CG LYS A 8 6.467 -1.600 -5.916 1.00 0.00 C ATOM 89 CD LYS A 8 5.604 -0.413 -6.345 1.00 0.00 C ATOM 90 CE LYS A 8 4.295 -0.419 -5.554 1.00 0.00 C ATOM 91 NZ LYS A 8 3.145 -0.323 -6.498 1.00 0.00 N ATOM 0 H LYS A 8 6.998 -4.519 -8.314 1.00 0.00 H new ATOM 0 HA LYS A 8 7.745 -3.719 -5.689 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.299 -2.658 -7.792 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.012 -3.014 -6.658 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.327 -1.800 -4.854 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.522 -1.368 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.140 0.520 -6.173 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.395 -0.469 -7.413 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.219 -1.331 -4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.276 0.417 -4.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.254 -0.327 -5.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.217 0.559 -7.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.161 -1.134 -7.148 1.00 0.00 H new ATOM 105 N ALA A 9 5.478 -5.988 -5.796 1.00 0.00 N ATOM 106 CA ALA A 9 4.594 -6.844 -4.959 1.00 0.00 C ATOM 107 C ALA A 9 5.361 -7.355 -3.731 1.00 0.00 C ATOM 108 O ALA A 9 5.067 -6.989 -2.609 1.00 0.00 O ATOM 109 CB ALA A 9 4.109 -8.034 -5.791 1.00 0.00 C ATOM 0 H ALA A 9 5.654 -6.339 -6.737 1.00 0.00 H new ATOM 0 HA ALA A 9 3.740 -6.256 -4.623 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.461 -8.664 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.553 -7.671 -6.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.967 -8.615 -6.129 1.00 0.00 H new ATOM 115 N ALA A 10 6.334 -8.206 -3.930 1.00 0.00 N ATOM 116 CA ALA A 10 7.098 -8.741 -2.763 1.00 0.00 C ATOM 117 C ALA A 10 7.917 -7.630 -2.117 1.00 0.00 C ATOM 118 O ALA A 10 7.966 -7.518 -0.917 1.00 0.00 O ATOM 119 CB ALA A 10 8.035 -9.855 -3.214 1.00 0.00 C ATOM 0 H ALA A 10 6.631 -8.552 -4.842 1.00 0.00 H new ATOM 0 HA ALA A 10 6.387 -9.136 -2.038 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.586 -10.237 -2.355 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.453 -10.662 -3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.737 -9.464 -3.951 1.00 0.00 H new ATOM 125 N PHE A 11 8.571 -6.808 -2.895 1.00 0.00 N ATOM 126 CA PHE A 11 9.382 -5.720 -2.281 1.00 0.00 C ATOM 127 C PHE A 11 8.566 -5.058 -1.173 1.00 0.00 C ATOM 128 O PHE A 11 9.062 -4.793 -0.096 1.00 0.00 O ATOM 129 CB PHE A 11 9.761 -4.683 -3.337 1.00 0.00 C ATOM 130 CG PHE A 11 11.143 -4.162 -3.028 1.00 0.00 C ATOM 131 CD1 PHE A 11 12.266 -4.952 -3.307 1.00 0.00 C ATOM 132 CD2 PHE A 11 11.303 -2.898 -2.449 1.00 0.00 C ATOM 133 CE1 PHE A 11 13.548 -4.476 -3.010 1.00 0.00 C ATOM 134 CE2 PHE A 11 12.586 -2.423 -2.150 1.00 0.00 C ATOM 135 CZ PHE A 11 13.708 -3.211 -2.431 1.00 0.00 C ATOM 0 H PHE A 11 8.579 -6.842 -3.914 1.00 0.00 H new ATOM 0 HA PHE A 11 10.297 -6.141 -1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.739 -5.130 -4.331 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.040 -3.865 -3.339 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.142 -5.929 -3.751 1.00 0.00 H new ATOM 0 HD2 PHE A 11 10.438 -2.289 -2.233 1.00 0.00 H new ATOM 0 HE1 PHE A 11 14.414 -5.084 -3.227 1.00 0.00 H new ATOM 0 HE2 PHE A 11 12.710 -1.448 -1.702 1.00 0.00 H new ATOM 0 HZ PHE A 11 14.697 -2.843 -2.201 1.00 0.00 H new ATOM 145 N ASP A 12 7.309 -4.809 -1.419 1.00 0.00 N ATOM 146 CA ASP A 12 6.458 -4.188 -0.370 1.00 0.00 C ATOM 147 C ASP A 12 6.240 -5.206 0.749 1.00 0.00 C ATOM 148 O ASP A 12 6.204 -4.868 1.911 1.00 0.00 O ATOM 149 CB ASP A 12 5.107 -3.793 -0.971 1.00 0.00 C ATOM 150 CG ASP A 12 4.450 -2.728 -0.091 1.00 0.00 C ATOM 151 OD1 ASP A 12 4.942 -2.507 1.004 1.00 0.00 O ATOM 152 OD2 ASP A 12 3.466 -2.152 -0.525 1.00 0.00 O ATOM 0 H ASP A 12 6.837 -5.009 -2.301 1.00 0.00 H new ATOM 0 HA ASP A 12 6.947 -3.297 0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.245 -3.410 -1.982 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.461 -4.667 -1.046 1.00 0.00 H new ATOM 157 N SER A 13 6.088 -6.457 0.396 1.00 0.00 N ATOM 158 CA SER A 13 5.867 -7.513 1.430 1.00 0.00 C ATOM 159 C SER A 13 7.190 -7.849 2.143 1.00 0.00 C ATOM 160 O SER A 13 7.413 -7.451 3.281 1.00 0.00 O ATOM 161 CB SER A 13 5.327 -8.772 0.753 1.00 0.00 C ATOM 162 OG SER A 13 4.148 -9.200 1.424 1.00 0.00 O ATOM 0 H SER A 13 6.107 -6.794 -0.567 1.00 0.00 H new ATOM 0 HA SER A 13 5.151 -7.146 2.166 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.109 -8.569 -0.296 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.078 -9.561 0.775 1.00 0.00 H new ATOM 0 HG SER A 13 3.799 -10.007 0.990 1.00 0.00 H new ATOM 168 N LEU A 14 8.065 -8.599 1.494 1.00 0.00 N ATOM 169 CA LEU A 14 9.360 -8.975 2.148 1.00 0.00 C ATOM 170 C LEU A 14 9.970 -7.758 2.849 1.00 0.00 C ATOM 171 O LEU A 14 10.483 -7.863 3.945 1.00 0.00 O ATOM 172 CB LEU A 14 10.347 -9.520 1.100 1.00 0.00 C ATOM 173 CG LEU A 14 10.609 -8.472 0.023 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.913 -7.738 0.332 1.00 0.00 C ATOM 175 CD2 LEU A 14 10.725 -9.167 -1.339 1.00 0.00 C ATOM 0 H LEU A 14 7.934 -8.961 0.549 1.00 0.00 H new ATOM 0 HA LEU A 14 9.163 -9.751 2.888 1.00 0.00 H new ATOM 0 HB2 LEU A 14 11.284 -9.797 1.583 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.943 -10.425 0.646 1.00 0.00 H new ATOM 0 HG LEU A 14 9.787 -7.756 0.001 1.00 0.00 H new ATOM 0 HD11 LEU A 14 12.100 -6.989 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 14 11.834 -7.249 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 14 12.737 -8.452 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.912 -8.422 -2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 14 11.549 -9.880 -1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 14 9.796 -9.693 -1.559 1.00 0.00 H new ATOM 187 N GLN A 15 9.920 -6.603 2.240 1.00 0.00 N ATOM 188 CA GLN A 15 10.501 -5.403 2.902 1.00 0.00 C ATOM 189 C GLN A 15 9.569 -4.958 4.023 1.00 0.00 C ATOM 190 O GLN A 15 10.002 -4.581 5.093 1.00 0.00 O ATOM 191 CB GLN A 15 10.662 -4.269 1.889 1.00 0.00 C ATOM 192 CG GLN A 15 11.614 -3.214 2.463 1.00 0.00 C ATOM 193 CD GLN A 15 12.981 -3.334 1.787 1.00 0.00 C ATOM 194 OE1 GLN A 15 14.070 -3.218 2.506 1.00 0.00 O flip ATOM 195 NE2 GLN A 15 13.064 -3.536 0.591 1.00 0.00 N flip ATOM 0 H GLN A 15 9.506 -6.441 1.322 1.00 0.00 H new ATOM 0 HA GLN A 15 11.481 -5.652 3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 15 11.054 -4.657 0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.693 -3.821 1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.205 -2.216 2.305 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.716 -3.349 3.540 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.218 -3.627 0.029 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.980 -3.615 0.149 1.00 0.00 H new ATOM 204 N ALA A 16 8.286 -5.014 3.792 1.00 0.00 N ATOM 205 CA ALA A 16 7.326 -4.610 4.850 1.00 0.00 C ATOM 206 C ALA A 16 7.705 -5.294 6.130 1.00 0.00 C ATOM 207 O ALA A 16 8.377 -4.748 6.976 1.00 0.00 O ATOM 208 CB ALA A 16 5.907 -5.025 4.448 1.00 0.00 C ATOM 0 H ALA A 16 7.864 -5.322 2.916 1.00 0.00 H new ATOM 0 HA ALA A 16 7.355 -3.528 4.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.206 -4.726 5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.637 -4.538 3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.867 -6.107 4.319 1.00 0.00 H new ATOM 214 N SER A 17 7.297 -6.480 6.264 1.00 0.00 N ATOM 215 CA SER A 17 7.635 -7.256 7.488 1.00 0.00 C ATOM 216 C SER A 17 9.049 -7.808 7.333 1.00 0.00 C ATOM 217 O SER A 17 9.239 -8.977 7.063 1.00 0.00 O ATOM 218 CB SER A 17 6.646 -8.410 7.652 1.00 0.00 C ATOM 219 OG SER A 17 6.363 -8.594 9.034 1.00 0.00 O ATOM 0 H SER A 17 6.730 -6.979 5.579 1.00 0.00 H new ATOM 0 HA SER A 17 7.578 -6.615 8.368 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.727 -8.197 7.106 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.063 -9.324 7.230 1.00 0.00 H new ATOM 0 HG SER A 17 5.728 -9.332 9.142 1.00 0.00 H new ATOM 225 N ALA A 18 10.052 -6.977 7.477 1.00 0.00 N ATOM 226 CA ALA A 18 11.448 -7.479 7.304 1.00 0.00 C ATOM 227 C ALA A 18 12.165 -7.569 8.655 1.00 0.00 C ATOM 228 O ALA A 18 12.125 -8.581 9.326 1.00 0.00 O ATOM 229 CB ALA A 18 12.216 -6.527 6.386 1.00 0.00 C ATOM 0 H ALA A 18 9.966 -5.986 7.704 1.00 0.00 H new ATOM 0 HA ALA A 18 11.409 -8.475 6.864 1.00 0.00 H new ATOM 0 HB1 ALA A 18 13.236 -6.890 6.257 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.722 -6.480 5.415 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.238 -5.532 6.830 1.00 0.00 H new ATOM 235 N THR A 19 12.831 -6.524 9.045 1.00 0.00 N ATOM 236 CA THR A 19 13.572 -6.541 10.342 1.00 0.00 C ATOM 237 C THR A 19 14.351 -5.234 10.486 1.00 0.00 C ATOM 238 O THR A 19 14.221 -4.537 11.466 1.00 0.00 O ATOM 239 CB THR A 19 14.545 -7.724 10.366 1.00 0.00 C ATOM 240 OG1 THR A 19 15.489 -7.533 11.410 1.00 0.00 O ATOM 241 CG2 THR A 19 15.277 -7.818 9.025 1.00 0.00 C ATOM 0 H THR A 19 12.898 -5.651 8.522 1.00 0.00 H new ATOM 0 HA THR A 19 12.867 -6.644 11.167 1.00 0.00 H new ATOM 0 HB THR A 19 13.991 -8.647 10.537 1.00 0.00 H new ATOM 0 HG1 THR A 19 16.113 -8.289 11.430 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.968 -8.661 9.046 1.00 0.00 H new ATOM 0 HG22 THR A 19 14.552 -7.963 8.224 1.00 0.00 H new ATOM 0 HG23 THR A 19 15.833 -6.897 8.849 1.00 0.00 H new ATOM 249 N GLU A 20 15.151 -4.893 9.498 1.00 0.00 N ATOM 250 CA GLU A 20 15.926 -3.612 9.557 1.00 0.00 C ATOM 251 C GLU A 20 14.964 -2.495 9.921 1.00 0.00 C ATOM 252 O GLU A 20 14.577 -2.336 11.060 1.00 0.00 O ATOM 253 CB GLU A 20 16.562 -3.359 8.182 1.00 0.00 C ATOM 254 CG GLU A 20 17.227 -1.985 8.159 1.00 0.00 C ATOM 255 CD GLU A 20 18.702 -2.127 8.540 1.00 0.00 C ATOM 256 OE1 GLU A 20 18.981 -2.827 9.500 1.00 0.00 O ATOM 257 OE2 GLU A 20 19.526 -1.534 7.865 1.00 0.00 O ATOM 0 H GLU A 20 15.299 -5.448 8.655 1.00 0.00 H new ATOM 0 HA GLU A 20 16.718 -3.661 10.304 1.00 0.00 H new ATOM 0 HB2 GLU A 20 17.299 -4.132 7.965 1.00 0.00 H new ATOM 0 HB3 GLU A 20 15.801 -3.417 7.404 1.00 0.00 H new ATOM 0 HG2 GLU A 20 17.137 -1.542 7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 20 16.724 -1.314 8.855 1.00 0.00 H new ATOM 264 N TYR A 21 14.541 -1.754 8.975 1.00 0.00 N ATOM 265 CA TYR A 21 13.575 -0.709 9.251 1.00 0.00 C ATOM 266 C TYR A 21 12.182 -1.321 9.056 1.00 0.00 C ATOM 267 O TYR A 21 11.197 -0.629 8.977 1.00 0.00 O ATOM 268 CB TYR A 21 13.772 0.450 8.277 1.00 0.00 C ATOM 269 CG TYR A 21 14.282 -0.037 6.943 1.00 0.00 C ATOM 270 CD1 TYR A 21 13.395 -0.620 6.033 1.00 0.00 C ATOM 271 CD2 TYR A 21 15.634 0.102 6.611 1.00 0.00 C ATOM 272 CE1 TYR A 21 13.858 -1.067 4.791 1.00 0.00 C ATOM 273 CE2 TYR A 21 16.099 -0.345 5.368 1.00 0.00 C ATOM 274 CZ TYR A 21 15.210 -0.930 4.458 1.00 0.00 C ATOM 275 OH TYR A 21 15.668 -1.371 3.232 1.00 0.00 O ATOM 0 H TYR A 21 14.831 -1.831 8.000 1.00 0.00 H new ATOM 0 HA TYR A 21 13.695 -0.326 10.265 1.00 0.00 H new ATOM 0 HB2 TYR A 21 12.827 0.976 8.138 1.00 0.00 H new ATOM 0 HB3 TYR A 21 14.477 1.167 8.699 1.00 0.00 H new ATOM 0 HD1 TYR A 21 12.351 -0.725 6.289 1.00 0.00 H new ATOM 0 HD2 TYR A 21 16.319 0.554 7.313 1.00 0.00 H new ATOM 0 HE1 TYR A 21 13.172 -1.518 4.089 1.00 0.00 H new ATOM 0 HE2 TYR A 21 17.143 -0.239 5.111 1.00 0.00 H new ATOM 0 HH TYR A 21 14.926 -1.766 2.728 1.00 0.00 H new ATOM 285 N ILE A 22 12.123 -2.645 8.967 1.00 0.00 N ATOM 286 CA ILE A 22 10.836 -3.362 8.760 1.00 0.00 C ATOM 287 C ILE A 22 10.069 -2.731 7.603 1.00 0.00 C ATOM 288 O ILE A 22 8.879 -2.592 7.651 1.00 0.00 O ATOM 289 CB ILE A 22 10.001 -3.339 10.048 1.00 0.00 C ATOM 290 CG1 ILE A 22 8.818 -4.296 9.896 1.00 0.00 C ATOM 291 CG2 ILE A 22 9.488 -1.932 10.325 1.00 0.00 C ATOM 292 CD1 ILE A 22 8.547 -4.989 11.234 1.00 0.00 C ATOM 0 H ILE A 22 12.938 -3.255 9.032 1.00 0.00 H new ATOM 0 HA ILE A 22 11.044 -4.402 8.509 1.00 0.00 H new ATOM 0 HB ILE A 22 10.627 -3.652 10.884 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.933 -3.749 9.572 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.033 -5.038 9.127 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.898 -1.934 11.242 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.333 -1.252 10.438 1.00 0.00 H new ATOM 0 HG23 ILE A 22 8.866 -1.601 9.494 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.704 -5.671 11.126 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.431 -5.550 11.539 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.313 -4.240 11.991 1.00 0.00 H new ATOM 304 N GLY A 23 10.765 -2.366 6.544 1.00 0.00 N ATOM 305 CA GLY A 23 10.084 -1.752 5.351 1.00 0.00 C ATOM 306 C GLY A 23 8.948 -0.841 5.810 1.00 0.00 C ATOM 307 O GLY A 23 7.962 -0.667 5.122 1.00 0.00 O ATOM 0 H GLY A 23 11.776 -2.467 6.455 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.804 -1.182 4.764 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.693 -2.535 4.702 1.00 0.00 H new ATOM 311 N TYR A 24 9.089 -0.264 6.969 1.00 0.00 N ATOM 312 CA TYR A 24 8.060 0.627 7.511 1.00 0.00 C ATOM 313 C TYR A 24 6.674 0.104 7.158 1.00 0.00 C ATOM 314 O TYR A 24 5.835 0.817 6.647 1.00 0.00 O ATOM 315 CB TYR A 24 8.260 2.024 6.967 1.00 0.00 C ATOM 316 CG TYR A 24 7.731 2.975 7.977 1.00 0.00 C ATOM 317 CD1 TYR A 24 6.389 3.272 7.970 1.00 0.00 C ATOM 318 CD2 TYR A 24 8.578 3.535 8.937 1.00 0.00 C ATOM 319 CE1 TYR A 24 5.855 4.140 8.924 1.00 0.00 C ATOM 320 CE2 TYR A 24 8.058 4.407 9.895 1.00 0.00 C ATOM 321 CZ TYR A 24 6.691 4.711 9.890 1.00 0.00 C ATOM 322 OH TYR A 24 6.168 5.571 10.837 1.00 0.00 O ATOM 0 H TYR A 24 9.903 -0.385 7.571 1.00 0.00 H new ATOM 0 HA TYR A 24 8.145 0.659 8.597 1.00 0.00 H new ATOM 0 HB2 TYR A 24 9.316 2.214 6.777 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.739 2.144 6.017 1.00 0.00 H new ATOM 0 HD1 TYR A 24 5.745 2.832 7.223 1.00 0.00 H new ATOM 0 HD2 TYR A 24 9.631 3.294 8.938 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.800 4.370 8.917 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.708 4.846 10.638 1.00 0.00 H new ATOM 0 HH TYR A 24 6.884 5.876 11.432 1.00 0.00 H new ATOM 332 N ALA A 25 6.433 -1.141 7.437 1.00 0.00 N ATOM 333 CA ALA A 25 5.110 -1.737 7.138 1.00 0.00 C ATOM 334 C ALA A 25 4.520 -2.302 8.431 1.00 0.00 C ATOM 335 O ALA A 25 3.324 -2.326 8.626 1.00 0.00 O ATOM 336 CB ALA A 25 5.288 -2.865 6.121 1.00 0.00 C ATOM 0 H ALA A 25 7.105 -1.778 7.865 1.00 0.00 H new ATOM 0 HA ALA A 25 4.441 -0.981 6.728 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.318 -3.309 5.896 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.725 -2.465 5.206 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.948 -3.627 6.535 1.00 0.00 H new ATOM 342 N TRP A 26 5.362 -2.758 9.315 1.00 0.00 N ATOM 343 CA TRP A 26 4.880 -3.330 10.603 1.00 0.00 C ATOM 344 C TRP A 26 3.665 -2.549 11.134 1.00 0.00 C ATOM 345 O TRP A 26 2.836 -3.087 11.843 1.00 0.00 O ATOM 346 CB TRP A 26 6.035 -3.285 11.619 1.00 0.00 C ATOM 347 CG TRP A 26 5.983 -2.035 12.459 1.00 0.00 C ATOM 348 CD1 TRP A 26 5.812 -2.025 13.794 1.00 0.00 C ATOM 349 CD2 TRP A 26 6.104 -0.629 12.054 1.00 0.00 C ATOM 350 NE1 TRP A 26 5.839 -0.725 14.242 1.00 0.00 N ATOM 351 CE2 TRP A 26 6.011 0.173 13.213 1.00 0.00 C ATOM 352 CE3 TRP A 26 6.287 0.026 10.814 1.00 0.00 C ATOM 353 CZ2 TRP A 26 6.097 1.561 13.156 1.00 0.00 C ATOM 354 CZ3 TRP A 26 6.372 1.426 10.758 1.00 0.00 C ATOM 355 CH2 TRP A 26 6.279 2.190 11.928 1.00 0.00 C ATOM 0 H TRP A 26 6.375 -2.759 9.199 1.00 0.00 H new ATOM 0 HA TRP A 26 4.561 -4.360 10.446 1.00 0.00 H new ATOM 0 HB2 TRP A 26 5.987 -4.161 12.265 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.987 -3.330 11.091 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.675 -2.898 14.414 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.743 -0.458 15.222 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.362 -0.554 9.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.023 2.147 14.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.510 1.917 9.806 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.348 3.267 11.877 1.00 0.00 H new ATOM 366 N ALA A 27 3.556 -1.295 10.808 1.00 0.00 N ATOM 367 CA ALA A 27 2.403 -0.507 11.308 1.00 0.00 C ATOM 368 C ALA A 27 1.730 0.223 10.141 1.00 0.00 C ATOM 369 O ALA A 27 0.592 -0.040 9.794 1.00 0.00 O ATOM 370 CB ALA A 27 2.893 0.518 12.333 1.00 0.00 C ATOM 0 H ALA A 27 4.213 -0.784 10.219 1.00 0.00 H new ATOM 0 HA ALA A 27 1.684 -1.179 11.776 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.047 1.098 12.701 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.368 0.001 13.166 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.614 1.187 11.863 1.00 0.00 H new ATOM 376 N MET A 28 2.424 1.152 9.546 1.00 0.00 N ATOM 377 CA MET A 28 1.856 1.920 8.427 1.00 0.00 C ATOM 378 C MET A 28 1.315 0.988 7.334 1.00 0.00 C ATOM 379 O MET A 28 0.582 1.409 6.466 1.00 0.00 O ATOM 380 CB MET A 28 2.942 2.810 7.831 1.00 0.00 C ATOM 381 CG MET A 28 2.364 4.194 7.532 1.00 0.00 C ATOM 382 SD MET A 28 2.848 4.697 5.863 1.00 0.00 S ATOM 383 CE MET A 28 3.654 6.251 6.318 1.00 0.00 C ATOM 0 H MET A 28 3.378 1.409 9.800 1.00 0.00 H new ATOM 0 HA MET A 28 1.031 2.524 8.806 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.778 2.896 8.526 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.332 2.362 6.917 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.278 4.173 7.617 1.00 0.00 H new ATOM 0 HG3 MET A 28 2.727 4.918 8.262 1.00 0.00 H new ATOM 0 HE1 MET A 28 4.035 6.739 5.421 1.00 0.00 H new ATOM 0 HE2 MET A 28 2.933 6.905 6.809 1.00 0.00 H new ATOM 0 HE3 MET A 28 4.480 6.047 6.999 1.00 0.00 H new ATOM 393 N VAL A 29 1.676 -0.266 7.350 1.00 0.00 N ATOM 394 CA VAL A 29 1.174 -1.186 6.289 1.00 0.00 C ATOM 395 C VAL A 29 -0.341 -1.371 6.435 1.00 0.00 C ATOM 396 O VAL A 29 -1.082 -1.272 5.476 1.00 0.00 O ATOM 397 CB VAL A 29 1.884 -2.540 6.403 1.00 0.00 C ATOM 398 CG1 VAL A 29 1.256 -3.375 7.527 1.00 0.00 C ATOM 399 CG2 VAL A 29 1.751 -3.291 5.076 1.00 0.00 C ATOM 0 H VAL A 29 2.291 -0.691 8.044 1.00 0.00 H new ATOM 0 HA VAL A 29 1.383 -0.756 5.310 1.00 0.00 H new ATOM 0 HB VAL A 29 2.937 -2.374 6.632 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.769 -4.334 7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.351 -2.842 8.473 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.201 -3.543 7.310 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.254 -4.255 5.151 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.696 -3.449 4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.208 -2.705 4.279 1.00 0.00 H new ATOM 409 N VAL A 30 -0.807 -1.638 7.623 1.00 0.00 N ATOM 410 CA VAL A 30 -2.272 -1.828 7.818 1.00 0.00 C ATOM 411 C VAL A 30 -2.972 -0.467 7.825 1.00 0.00 C ATOM 412 O VAL A 30 -4.027 -0.298 7.245 1.00 0.00 O ATOM 413 CB VAL A 30 -2.520 -2.536 9.150 1.00 0.00 C ATOM 414 CG1 VAL A 30 -2.239 -1.572 10.303 1.00 0.00 C ATOM 415 CG2 VAL A 30 -3.978 -2.998 9.213 1.00 0.00 C ATOM 0 H VAL A 30 -0.239 -1.733 8.465 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.670 -2.433 7.003 1.00 0.00 H new ATOM 0 HB VAL A 30 -1.859 -3.399 9.233 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.416 -2.078 11.252 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.201 -1.242 10.256 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.899 -0.708 10.224 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.159 -3.503 10.162 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.637 -2.134 9.131 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.177 -3.686 8.391 1.00 0.00 H new ATOM 425 N VAL A 31 -2.396 0.504 8.477 1.00 0.00 N ATOM 426 CA VAL A 31 -3.033 1.851 8.521 1.00 0.00 C ATOM 427 C VAL A 31 -3.286 2.349 7.096 1.00 0.00 C ATOM 428 O VAL A 31 -4.368 2.807 6.768 1.00 0.00 O ATOM 429 CB VAL A 31 -2.108 2.829 9.245 1.00 0.00 C ATOM 430 CG1 VAL A 31 -2.685 4.241 9.155 1.00 0.00 C ATOM 431 CG2 VAL A 31 -1.990 2.423 10.714 1.00 0.00 C ATOM 0 H VAL A 31 -1.513 0.424 8.981 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.982 1.784 9.054 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.123 2.809 8.779 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.025 4.938 9.672 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.772 4.532 8.108 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.670 4.262 9.621 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.331 3.119 11.232 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.976 2.444 11.178 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.579 1.416 10.781 1.00 0.00 H new ATOM 441 N ILE A 32 -2.300 2.280 6.247 1.00 0.00 N ATOM 442 CA ILE A 32 -2.489 2.761 4.864 1.00 0.00 C ATOM 443 C ILE A 32 -3.511 1.924 4.154 1.00 0.00 C ATOM 444 O ILE A 32 -4.446 2.434 3.641 1.00 0.00 O ATOM 445 CB ILE A 32 -1.184 2.701 4.116 1.00 0.00 C ATOM 446 CG1 ILE A 32 -1.405 3.120 2.658 1.00 0.00 C ATOM 447 CG2 ILE A 32 -0.611 1.287 4.162 1.00 0.00 C ATOM 448 CD1 ILE A 32 -1.467 4.645 2.571 1.00 0.00 C ATOM 0 H ILE A 32 -1.373 1.910 6.457 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.839 3.793 4.901 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.477 3.383 4.588 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.596 2.742 2.033 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.330 2.685 2.280 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.333 1.259 3.617 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.440 0.997 5.199 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.316 0.594 3.703 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.624 4.944 1.535 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.291 5.011 3.183 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.530 5.068 2.933 1.00 0.00 H new ATOM 460 N VAL A 33 -3.360 0.635 4.113 1.00 0.00 N ATOM 461 CA VAL A 33 -4.380 -0.174 3.404 1.00 0.00 C ATOM 462 C VAL A 33 -5.750 0.275 3.864 1.00 0.00 C ATOM 463 O VAL A 33 -6.727 0.151 3.153 1.00 0.00 O ATOM 464 CB VAL A 33 -4.181 -1.657 3.704 1.00 0.00 C ATOM 465 CG1 VAL A 33 -5.372 -2.451 3.166 1.00 0.00 C ATOM 466 CG2 VAL A 33 -2.895 -2.144 3.029 1.00 0.00 C ATOM 0 H VAL A 33 -2.589 0.114 4.531 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.285 -0.032 2.328 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.105 -1.804 4.781 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.230 -3.510 3.380 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.287 -2.104 3.645 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.449 -2.306 2.088 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.751 -3.203 3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.972 -1.998 1.952 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.046 -1.578 3.412 1.00 0.00 H new ATOM 476 N GLY A 34 -5.829 0.848 5.028 1.00 0.00 N ATOM 477 CA GLY A 34 -7.138 1.356 5.488 1.00 0.00 C ATOM 478 C GLY A 34 -7.487 2.522 4.578 1.00 0.00 C ATOM 479 O GLY A 34 -8.554 2.586 3.996 1.00 0.00 O ATOM 0 H GLY A 34 -5.050 0.984 5.673 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -7.899 0.577 5.431 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.087 1.677 6.529 1.00 0.00 H new ATOM 483 N ALA A 35 -6.567 3.438 4.434 1.00 0.00 N ATOM 484 CA ALA A 35 -6.795 4.607 3.546 1.00 0.00 C ATOM 485 C ALA A 35 -6.865 4.151 2.071 1.00 0.00 C ATOM 486 O ALA A 35 -7.806 4.456 1.378 1.00 0.00 O ATOM 487 CB ALA A 35 -5.647 5.606 3.714 1.00 0.00 C ATOM 0 H ALA A 35 -5.660 3.423 4.900 1.00 0.00 H new ATOM 0 HA ALA A 35 -7.739 5.079 3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.813 6.464 3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.604 5.940 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.705 5.126 3.448 1.00 0.00 H new ATOM 493 N THR A 36 -5.875 3.426 1.575 1.00 0.00 N ATOM 494 CA THR A 36 -5.928 2.991 0.154 1.00 0.00 C ATOM 495 C THR A 36 -7.267 2.313 -0.123 1.00 0.00 C ATOM 496 O THR A 36 -8.036 2.760 -0.934 1.00 0.00 O ATOM 497 CB THR A 36 -4.788 2.007 -0.124 1.00 0.00 C ATOM 498 OG1 THR A 36 -3.546 2.622 0.193 1.00 0.00 O ATOM 499 CG2 THR A 36 -4.801 1.615 -1.601 1.00 0.00 C ATOM 0 H THR A 36 -5.050 3.127 2.095 1.00 0.00 H new ATOM 0 HA THR A 36 -5.822 3.860 -0.495 1.00 0.00 H new ATOM 0 HB THR A 36 -4.919 1.115 0.488 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.815 1.993 0.017 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.990 0.915 -1.799 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.754 1.145 -1.844 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.669 2.506 -2.215 1.00 0.00 H new ATOM 507 N ILE A 37 -7.542 1.234 0.546 1.00 0.00 N ATOM 508 CA ILE A 37 -8.833 0.508 0.321 1.00 0.00 C ATOM 509 C ILE A 37 -10.024 1.421 0.641 1.00 0.00 C ATOM 510 O ILE A 37 -11.139 1.175 0.221 1.00 0.00 O ATOM 511 CB ILE A 37 -8.883 -0.701 1.243 1.00 0.00 C ATOM 512 CG1 ILE A 37 -7.814 -1.713 0.819 1.00 0.00 C ATOM 513 CG2 ILE A 37 -10.267 -1.350 1.159 1.00 0.00 C ATOM 514 CD1 ILE A 37 -7.997 -3.010 1.606 1.00 0.00 C ATOM 0 H ILE A 37 -6.929 0.815 1.245 1.00 0.00 H new ATOM 0 HA ILE A 37 -8.890 0.200 -0.723 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.693 -0.384 2.269 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -7.889 -1.911 -0.250 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -6.820 -1.304 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.303 -2.216 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.026 -0.629 1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.459 -1.667 0.134 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -7.236 -3.729 1.304 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -7.900 -2.805 2.672 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.986 -3.422 1.404 1.00 0.00 H new ATOM 526 N GLY A 38 -9.798 2.464 1.381 1.00 0.00 N ATOM 527 CA GLY A 38 -10.915 3.390 1.739 1.00 0.00 C ATOM 528 C GLY A 38 -11.238 4.261 0.542 1.00 0.00 C ATOM 529 O GLY A 38 -12.247 4.090 -0.111 1.00 0.00 O ATOM 0 H GLY A 38 -8.886 2.721 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -11.795 2.820 2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.632 4.010 2.590 1.00 0.00 H new ATOM 533 N ILE A 39 -10.382 5.187 0.234 1.00 0.00 N ATOM 534 CA ILE A 39 -10.624 6.055 -0.929 1.00 0.00 C ATOM 535 C ILE A 39 -10.558 5.205 -2.200 1.00 0.00 C ATOM 536 O ILE A 39 -10.874 5.663 -3.279 1.00 0.00 O ATOM 537 CB ILE A 39 -9.552 7.140 -0.977 1.00 0.00 C ATOM 538 CG1 ILE A 39 -9.543 7.906 0.349 1.00 0.00 C ATOM 539 CG2 ILE A 39 -9.854 8.107 -2.122 1.00 0.00 C ATOM 540 CD1 ILE A 39 -8.184 7.733 1.031 1.00 0.00 C ATOM 0 H ILE A 39 -9.520 5.377 0.746 1.00 0.00 H new ATOM 0 HA ILE A 39 -11.605 6.523 -0.852 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.577 6.680 -1.139 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.740 8.963 0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.337 7.538 0.999 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.088 8.882 -2.156 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -9.861 7.562 -3.066 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.829 8.568 -1.962 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.178 8.279 1.975 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.005 6.675 1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.399 8.122 0.382 1.00 0.00 H new ATOM 552 N LYS A 40 -10.151 3.958 -2.083 1.00 0.00 N ATOM 553 CA LYS A 40 -10.078 3.089 -3.297 1.00 0.00 C ATOM 554 C LYS A 40 -11.490 2.660 -3.695 1.00 0.00 C ATOM 555 O LYS A 40 -11.943 2.923 -4.792 1.00 0.00 O ATOM 556 CB LYS A 40 -9.230 1.845 -3.002 1.00 0.00 C ATOM 557 CG LYS A 40 -9.365 0.839 -4.151 1.00 0.00 C ATOM 558 CD LYS A 40 -8.864 -0.531 -3.691 1.00 0.00 C ATOM 559 CE LYS A 40 -8.450 -1.360 -4.909 1.00 0.00 C ATOM 560 NZ LYS A 40 -8.937 -2.760 -4.746 1.00 0.00 N ATOM 0 H LYS A 40 -9.871 3.513 -1.209 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.618 3.648 -4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.185 2.128 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.552 1.388 -2.067 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.406 0.770 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -8.791 1.177 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.018 -0.412 -3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.646 -1.048 -3.135 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.864 -0.923 -5.818 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.365 -1.351 -5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.656 -3.324 -5.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.522 -3.174 -3.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.974 -2.760 -4.663 1.00 0.00 H new ATOM 574 N LEU A 41 -12.193 1.998 -2.814 1.00 0.00 N ATOM 575 CA LEU A 41 -13.575 1.554 -3.151 1.00 0.00 C ATOM 576 C LEU A 41 -14.507 2.767 -3.194 1.00 0.00 C ATOM 577 O LEU A 41 -15.406 2.842 -4.008 1.00 0.00 O ATOM 578 CB LEU A 41 -14.071 0.567 -2.091 1.00 0.00 C ATOM 579 CG LEU A 41 -13.841 -0.864 -2.578 1.00 0.00 C ATOM 580 CD1 LEU A 41 -13.438 -1.747 -1.396 1.00 0.00 C ATOM 581 CD2 LEU A 41 -15.132 -1.404 -3.201 1.00 0.00 C ATOM 0 H LEU A 41 -11.870 1.747 -1.879 1.00 0.00 H new ATOM 0 HA LEU A 41 -13.569 1.066 -4.126 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -13.544 0.731 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -15.131 0.730 -1.895 1.00 0.00 H new ATOM 0 HG LEU A 41 -13.046 -0.871 -3.324 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -13.274 -2.767 -1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -12.520 -1.363 -0.951 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -14.233 -1.741 -0.650 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -14.969 -2.424 -3.549 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -15.927 -1.397 -2.455 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -15.420 -0.775 -4.043 1.00 0.00 H new ATOM 593 N PHE A 42 -14.300 3.720 -2.324 1.00 0.00 N ATOM 594 CA PHE A 42 -15.177 4.927 -2.318 1.00 0.00 C ATOM 595 C PHE A 42 -14.929 5.740 -3.590 1.00 0.00 C ATOM 596 O PHE A 42 -15.852 6.154 -4.262 1.00 0.00 O ATOM 597 CB PHE A 42 -14.861 5.787 -1.092 1.00 0.00 C ATOM 598 CG PHE A 42 -16.148 6.150 -0.390 1.00 0.00 C ATOM 599 CD1 PHE A 42 -17.216 6.690 -1.119 1.00 0.00 C ATOM 600 CD2 PHE A 42 -16.276 5.945 0.990 1.00 0.00 C ATOM 601 CE1 PHE A 42 -18.410 7.026 -0.469 1.00 0.00 C ATOM 602 CE2 PHE A 42 -17.470 6.280 1.641 1.00 0.00 C ATOM 603 CZ PHE A 42 -18.537 6.821 0.911 1.00 0.00 C ATOM 0 H PHE A 42 -13.563 3.715 -1.619 1.00 0.00 H new ATOM 0 HA PHE A 42 -16.221 4.617 -2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -14.204 5.244 -0.413 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -14.331 6.690 -1.394 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -17.118 6.847 -2.183 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -15.453 5.528 1.552 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -19.232 7.443 -1.031 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -17.568 6.122 2.705 1.00 0.00 H new ATOM 0 HZ PHE A 42 -19.458 7.080 1.413 1.00 0.00 H new ATOM 613 N LYS A 43 -13.690 5.968 -3.926 1.00 0.00 N ATOM 614 CA LYS A 43 -13.385 6.749 -5.157 1.00 0.00 C ATOM 615 C LYS A 43 -14.107 6.116 -6.346 1.00 0.00 C ATOM 616 O LYS A 43 -14.799 6.781 -7.092 1.00 0.00 O ATOM 617 CB LYS A 43 -11.878 6.736 -5.411 1.00 0.00 C ATOM 618 CG LYS A 43 -11.577 7.459 -6.724 1.00 0.00 C ATOM 619 CD LYS A 43 -11.154 8.897 -6.428 1.00 0.00 C ATOM 620 CE LYS A 43 -9.639 9.029 -6.593 1.00 0.00 C ATOM 621 NZ LYS A 43 -9.160 10.216 -5.831 1.00 0.00 N ATOM 0 H LYS A 43 -12.876 5.648 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 43 -13.721 7.778 -5.029 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -11.355 7.222 -4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -11.515 5.709 -5.457 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.786 6.940 -7.264 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -12.458 7.453 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.665 9.584 -7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.445 9.171 -5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.143 8.128 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.385 9.133 -7.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.130 10.307 -5.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.625 11.072 -6.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.390 10.098 -4.824 1.00 0.00 H new ATOM 635 N LYS A 44 -13.962 4.832 -6.524 1.00 0.00 N ATOM 636 CA LYS A 44 -14.649 4.158 -7.656 1.00 0.00 C ATOM 637 C LYS A 44 -16.154 4.244 -7.431 1.00 0.00 C ATOM 638 O LYS A 44 -16.940 4.176 -8.354 1.00 0.00 O ATOM 639 CB LYS A 44 -14.223 2.690 -7.715 1.00 0.00 C ATOM 640 CG LYS A 44 -13.159 2.508 -8.801 1.00 0.00 C ATOM 641 CD LYS A 44 -12.910 1.014 -9.025 1.00 0.00 C ATOM 642 CE LYS A 44 -12.272 0.801 -10.399 1.00 0.00 C ATOM 643 NZ LYS A 44 -13.340 0.685 -11.431 1.00 0.00 N ATOM 0 H LYS A 44 -13.397 4.222 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 44 -14.383 4.643 -8.595 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -13.828 2.376 -6.749 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -15.086 2.059 -7.927 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -13.487 2.976 -9.729 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -12.233 3.002 -8.505 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -12.257 0.623 -8.245 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -13.849 0.465 -8.960 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -11.610 1.634 -10.637 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -11.660 -0.101 -10.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -12.906 0.540 -12.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -13.954 -0.123 -11.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.906 1.557 -11.444 1.00 0.00 H new ATOM 657 N PHE A 45 -16.557 4.400 -6.201 1.00 0.00 N ATOM 658 CA PHE A 45 -18.010 4.500 -5.894 1.00 0.00 C ATOM 659 C PHE A 45 -18.423 5.973 -5.898 1.00 0.00 C ATOM 660 O PHE A 45 -19.391 6.361 -5.273 1.00 0.00 O ATOM 661 CB PHE A 45 -18.279 3.897 -4.514 1.00 0.00 C ATOM 662 CG PHE A 45 -19.670 3.312 -4.480 1.00 0.00 C ATOM 663 CD1 PHE A 45 -20.035 2.317 -5.396 1.00 0.00 C ATOM 664 CD2 PHE A 45 -20.594 3.762 -3.529 1.00 0.00 C ATOM 665 CE1 PHE A 45 -21.326 1.774 -5.360 1.00 0.00 C ATOM 666 CE2 PHE A 45 -21.883 3.220 -3.494 1.00 0.00 C ATOM 667 CZ PHE A 45 -22.250 2.225 -4.409 1.00 0.00 C ATOM 0 H PHE A 45 -15.939 4.463 -5.392 1.00 0.00 H new ATOM 0 HA PHE A 45 -18.584 3.957 -6.645 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -17.543 3.124 -4.294 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -18.177 4.663 -3.745 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -19.322 1.969 -6.129 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -20.311 4.528 -2.822 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -21.609 1.007 -6.066 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -22.596 3.569 -2.761 1.00 0.00 H new ATOM 0 HZ PHE A 45 -23.245 1.806 -4.381 1.00 0.00 H new ATOM 677 N THR A 46 -17.697 6.796 -6.607 1.00 0.00 N ATOM 678 CA THR A 46 -18.033 8.226 -6.668 1.00 0.00 C ATOM 679 C THR A 46 -16.998 8.956 -7.523 1.00 0.00 C ATOM 680 O THR A 46 -16.578 10.051 -7.206 1.00 0.00 O ATOM 681 CB THR A 46 -18.049 8.832 -5.258 1.00 0.00 C ATOM 682 OG1 THR A 46 -17.729 7.827 -4.299 1.00 0.00 O ATOM 683 CG2 THR A 46 -19.437 9.405 -4.968 1.00 0.00 C ATOM 0 H THR A 46 -16.877 6.523 -7.149 1.00 0.00 H new ATOM 0 HA THR A 46 -19.023 8.337 -7.111 1.00 0.00 H new ATOM 0 HB THR A 46 -17.309 9.630 -5.196 1.00 0.00 H new ATOM 0 HG1 THR A 46 -16.827 7.484 -4.473 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.451 9.836 -3.967 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.671 10.178 -5.699 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.179 8.609 -5.031 1.00 0.00 H new ATOM 691 N SER A 47 -16.585 8.362 -8.608 1.00 0.00 N ATOM 692 CA SER A 47 -15.579 9.027 -9.483 1.00 0.00 C ATOM 693 C SER A 47 -15.512 8.299 -10.828 1.00 0.00 C ATOM 694 O SER A 47 -15.969 8.798 -11.838 1.00 0.00 O ATOM 695 CB SER A 47 -14.208 8.986 -8.809 1.00 0.00 C ATOM 696 OG SER A 47 -13.610 10.277 -8.883 1.00 0.00 O ATOM 0 H SER A 47 -16.900 7.446 -8.927 1.00 0.00 H new ATOM 0 HA SER A 47 -15.870 10.065 -9.647 1.00 0.00 H new ATOM 0 HB2 SER A 47 -14.310 8.679 -7.768 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.571 8.249 -9.298 1.00 0.00 H new ATOM 0 HG SER A 47 -12.653 10.184 -9.073 1.00 0.00 H new ATOM 702 N LYS A 48 -14.947 7.123 -10.851 1.00 0.00 N ATOM 703 CA LYS A 48 -14.854 6.369 -12.133 1.00 0.00 C ATOM 704 C LYS A 48 -16.144 5.577 -12.352 1.00 0.00 C ATOM 705 O LYS A 48 -16.405 5.081 -13.430 1.00 0.00 O ATOM 706 CB LYS A 48 -13.668 5.405 -12.073 1.00 0.00 C ATOM 707 CG LYS A 48 -12.363 6.201 -12.127 1.00 0.00 C ATOM 708 CD LYS A 48 -11.276 5.356 -12.793 1.00 0.00 C ATOM 709 CE LYS A 48 -10.247 4.928 -11.745 1.00 0.00 C ATOM 710 NZ LYS A 48 -9.087 4.282 -12.421 1.00 0.00 N ATOM 0 H LYS A 48 -14.547 6.653 -10.039 1.00 0.00 H new ATOM 0 HA LYS A 48 -14.712 7.068 -12.957 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -13.710 4.816 -11.157 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.713 4.703 -12.906 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -12.512 7.126 -12.684 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -12.054 6.482 -11.120 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -11.720 4.478 -13.262 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.789 5.928 -13.583 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -9.912 5.794 -11.174 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -10.701 4.235 -11.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.388 3.991 -11.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -9.413 3.446 -12.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -8.649 4.957 -13.080 1.00 0.00 H new ATOM 724 N ALA A 49 -16.953 5.456 -11.338 1.00 0.00 N ATOM 725 CA ALA A 49 -18.224 4.698 -11.488 1.00 0.00 C ATOM 726 C ALA A 49 -19.393 5.573 -11.036 1.00 0.00 C ATOM 727 O ALA A 49 -20.139 6.093 -11.841 1.00 0.00 O ATOM 728 CB ALA A 49 -18.168 3.436 -10.629 1.00 0.00 C ATOM 0 H ALA A 49 -16.789 5.850 -10.411 1.00 0.00 H new ATOM 0 HA ALA A 49 -18.362 4.419 -12.533 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.099 2.880 -10.738 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -17.333 2.813 -10.951 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.032 3.713 -9.584 1.00 0.00 H new ATOM 734 N SER A 50 -19.559 5.739 -9.753 1.00 0.00 N ATOM 735 CA SER A 50 -20.679 6.582 -9.251 1.00 0.00 C ATOM 736 C SER A 50 -21.974 6.182 -9.961 1.00 0.00 C ATOM 737 O SER A 50 -22.964 6.870 -9.776 1.00 0.00 O ATOM 738 CB SER A 50 -20.376 8.052 -9.536 1.00 0.00 C ATOM 739 OG SER A 50 -19.327 8.139 -10.494 1.00 0.00 O ATOM 740 OXT SER A 50 -21.954 5.194 -10.677 1.00 0.00 O ATOM 0 H SER A 50 -18.968 5.327 -9.031 1.00 0.00 H new ATOM 0 HA SER A 50 -20.792 6.436 -8.177 1.00 0.00 H new ATOM 0 HB2 SER A 50 -21.269 8.553 -9.911 1.00 0.00 H new ATOM 0 HB3 SER A 50 -20.087 8.561 -8.616 1.00 0.00 H new ATOM 0 HG SER A 50 -19.131 9.081 -10.680 1.00 0.00 H new TER 746 SER A 50