USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 182 hydrogens (13 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 NoAdj-H: A 33 SEP H2 : A 33 SEP N : A 32 ASP C :(H bumps) USER MOD NoAdj-H: A 37 SEP H2 : A 37 SEP N : A 36 HIS C :(H bumps) USER MOD NoAdj-H: A 37 SEP H : A 37 SEP N : A 36 HIS C :(H bumps) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= -0.0345 (180deg=-0.266) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.661 K(o=-0.66,f=0.0069) USER MOD Single : A 26 GLN : amide:sc= -2.43! K(o=-2.4!,f=-0.94) USER MOD Single : A 27 GLN : amide:sc= -5.19! K(o=-5.2!,f=-2.7) USER MOD Single : A 28 GLN : amide:sc= -3.19 X(o=-3.2,f=-3.1!) USER MOD Single : A 29 SER OG : rot -24:sc= 0.703 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.131 X(o=-0.13,f=0) USER MOD Single : A 40 THR OG1 : rot -36:sc= 1.1 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -28:sc= 0.581 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 18 -17.308 2.952 -0.027 1.00 0.00 C HETATM 2 O ACE A 18 -17.992 1.929 -0.081 1.00 0.00 O HETATM 3 CH3 ACE A 18 -17.614 4.031 0.981 1.00 0.00 C HETATM 0 H1 ACE A 18 -16.752 4.176 1.632 1.00 0.00 H new HETATM 0 H2 ACE A 18 -17.836 4.963 0.461 1.00 0.00 H new HETATM 0 H3 ACE A 18 -18.475 3.736 1.580 1.00 0.00 H new ATOM 7 N LYS A 19 -16.275 3.178 -0.833 1.00 0.00 N ATOM 8 CA LYS A 19 -15.872 2.214 -1.852 1.00 0.00 C ATOM 9 C LYS A 19 -14.478 2.540 -2.379 1.00 0.00 C ATOM 10 O LYS A 19 -13.668 1.643 -2.610 1.00 0.00 O ATOM 11 CB LYS A 19 -16.882 2.207 -3.003 1.00 0.00 C ATOM 12 CG LYS A 19 -16.574 1.183 -4.087 1.00 0.00 C ATOM 13 CD LYS A 19 -16.707 -0.243 -3.571 1.00 0.00 C ATOM 14 CE LYS A 19 -18.150 -0.587 -3.231 1.00 0.00 C ATOM 15 NZ LYS A 19 -19.032 -0.533 -4.430 1.00 0.00 N ATOM 0 H LYS A 19 -15.701 4.021 -0.800 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.847 1.224 -1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.875 2.008 -2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.913 3.200 -3.453 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.251 1.330 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.562 1.342 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.335 -0.938 -4.323 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.085 -0.369 -2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.192 -1.585 -2.794 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.520 0.107 -2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.939 -0.995 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.202 0.459 -4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.572 -1.025 -5.222 1.00 0.00 H new ATOM 29 N ALA A 20 -14.207 3.827 -2.565 1.00 0.00 N ATOM 30 CA ALA A 20 -12.911 4.273 -3.061 1.00 0.00 C ATOM 31 C ALA A 20 -11.868 4.254 -1.949 1.00 0.00 C ATOM 32 O ALA A 20 -10.675 4.422 -2.201 1.00 0.00 O ATOM 33 CB ALA A 20 -13.025 5.666 -3.659 1.00 0.00 C ATOM 0 H ALA A 20 -14.869 4.581 -2.379 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.588 3.583 -3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.049 5.986 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.735 5.650 -4.486 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.372 6.362 -2.896 1.00 0.00 H new ATOM 39 N ALA A 21 -12.328 4.049 -0.718 1.00 0.00 N ATOM 40 CA ALA A 21 -11.440 4.008 0.436 1.00 0.00 C ATOM 41 C ALA A 21 -11.740 2.798 1.314 1.00 0.00 C ATOM 42 O ALA A 21 -11.227 2.684 2.428 1.00 0.00 O ATOM 43 CB ALA A 21 -11.564 5.292 1.242 1.00 0.00 C ATOM 0 H ALA A 21 -13.313 3.909 -0.495 1.00 0.00 H new ATOM 0 HA ALA A 21 -10.416 3.917 0.074 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -10.895 5.248 2.101 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -11.295 6.142 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -12.591 5.407 1.587 1.00 0.00 H new ATOM 49 N VAL A 22 -12.573 1.897 0.804 1.00 0.00 N ATOM 50 CA VAL A 22 -12.944 0.694 1.539 1.00 0.00 C ATOM 51 C VAL A 22 -12.476 -0.559 0.805 1.00 0.00 C ATOM 52 O VAL A 22 -12.459 -1.653 1.368 1.00 0.00 O ATOM 53 CB VAL A 22 -14.470 0.620 1.755 1.00 0.00 C ATOM 54 CG1 VAL A 22 -14.827 -0.516 2.701 1.00 0.00 C ATOM 55 CG2 VAL A 22 -14.997 1.946 2.283 1.00 0.00 C ATOM 0 H VAL A 22 -13.004 1.978 -0.117 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.452 0.745 2.511 1.00 0.00 H new ATOM 0 HB VAL A 22 -14.943 0.420 0.794 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -15.908 -0.549 2.838 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -14.486 -1.461 2.279 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -14.344 -0.353 3.664 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -16.075 1.877 2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -14.515 2.176 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.779 2.736 1.565 1.00 0.00 H new ATOM 65 N SER A 23 -12.097 -0.390 -0.457 1.00 0.00 N ATOM 66 CA SER A 23 -11.622 -1.505 -1.268 1.00 0.00 C ATOM 67 C SER A 23 -10.341 -1.133 -2.008 1.00 0.00 C ATOM 68 O SER A 23 -9.842 -1.901 -2.830 1.00 0.00 O ATOM 69 CB SER A 23 -12.700 -1.930 -2.266 1.00 0.00 C ATOM 70 OG SER A 23 -13.863 -2.386 -1.597 1.00 0.00 O ATOM 0 H SER A 23 -12.109 0.508 -0.940 1.00 0.00 H new ATOM 0 HA SER A 23 -11.404 -2.341 -0.603 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.954 -1.089 -2.912 1.00 0.00 H new ATOM 0 HB3 SER A 23 -12.313 -2.720 -2.909 1.00 0.00 H new ATOM 0 HG SER A 23 -14.538 -2.650 -2.257 1.00 0.00 H new ATOM 76 N HIS A 24 -9.814 0.050 -1.707 1.00 0.00 N ATOM 77 CA HIS A 24 -8.587 0.524 -2.337 1.00 0.00 C ATOM 78 C HIS A 24 -7.458 0.628 -1.318 1.00 0.00 C ATOM 79 O HIS A 24 -6.392 1.169 -1.612 1.00 0.00 O ATOM 80 CB HIS A 24 -8.821 1.881 -3.002 1.00 0.00 C ATOM 81 CG HIS A 24 -9.698 1.809 -4.213 1.00 0.00 C ATOM 82 ND1 HIS A 24 -9.264 2.074 -5.493 1.00 0.00 N ATOM 83 CD2 HIS A 24 -11.013 1.491 -4.323 1.00 0.00 C ATOM 84 CE1 HIS A 24 -10.305 1.914 -6.321 1.00 0.00 C ATOM 85 NE2 HIS A 24 -11.390 1.559 -5.661 1.00 0.00 N ATOM 0 H HIS A 24 -10.218 0.698 -1.031 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.296 -0.199 -3.100 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.271 2.559 -2.277 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.859 2.309 -3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.664 1.227 -3.502 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.261 2.057 -7.391 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -12.314 1.373 -6.050 1.00 0.00 H new ATOM 93 N TRP A 25 -7.700 0.109 -0.118 1.00 0.00 N ATOM 94 CA TRP A 25 -6.699 0.137 0.944 1.00 0.00 C ATOM 95 C TRP A 25 -5.950 -1.190 1.029 1.00 0.00 C ATOM 96 O TRP A 25 -5.119 -1.389 1.916 1.00 0.00 O ATOM 97 CB TRP A 25 -7.350 0.466 2.295 1.00 0.00 C ATOM 98 CG TRP A 25 -8.549 -0.375 2.628 1.00 0.00 C ATOM 99 CD1 TRP A 25 -8.936 -1.546 2.039 1.00 0.00 C ATOM 100 CD2 TRP A 25 -9.518 -0.098 3.642 1.00 0.00 C ATOM 101 NE1 TRP A 25 -10.089 -2.008 2.623 1.00 0.00 N ATOM 102 CE2 TRP A 25 -10.465 -1.138 3.612 1.00 0.00 C ATOM 103 CE3 TRP A 25 -9.675 0.931 4.573 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -11.555 -1.177 4.479 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -10.755 0.891 5.432 1.00 0.00 C ATOM 106 CH2 TRP A 25 -11.683 -0.156 5.381 1.00 0.00 C ATOM 0 H TRP A 25 -8.580 -0.336 0.143 1.00 0.00 H new ATOM 0 HA TRP A 25 -5.980 0.920 0.702 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.606 0.344 3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -7.646 1.515 2.296 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -8.411 -2.036 1.232 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -10.585 -2.860 2.363 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.965 1.743 4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -12.272 -1.983 4.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -10.886 1.681 6.156 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.517 -0.158 6.067 1.00 0.00 H new ATOM 117 N GLN A 26 -6.250 -2.095 0.102 1.00 0.00 N ATOM 118 CA GLN A 26 -5.601 -3.403 0.069 1.00 0.00 C ATOM 119 C GLN A 26 -4.473 -3.422 -0.955 1.00 0.00 C ATOM 120 O GLN A 26 -3.389 -3.942 -0.689 1.00 0.00 O ATOM 121 CB GLN A 26 -6.621 -4.492 -0.266 1.00 0.00 C ATOM 122 CG GLN A 26 -7.709 -4.644 0.780 1.00 0.00 C ATOM 123 CD GLN A 26 -9.071 -4.893 0.165 1.00 0.00 C ATOM 124 OE1 GLN A 26 -9.484 -6.038 -0.020 1.00 0.00 O ATOM 125 NE2 GLN A 26 -9.771 -3.815 -0.164 1.00 0.00 N ATOM 0 H GLN A 26 -6.938 -1.947 -0.636 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.180 -3.597 1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.081 -4.264 -1.227 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.101 -5.443 -0.379 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.457 -5.470 1.445 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.749 -3.743 1.392 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.388 -2.886 0.008 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.693 -3.916 -0.589 1.00 0.00 H new ATOM 134 N GLN A 27 -4.737 -2.853 -2.126 1.00 0.00 N ATOM 135 CA GLN A 27 -3.742 -2.803 -3.193 1.00 0.00 C ATOM 136 C GLN A 27 -2.762 -1.652 -2.978 1.00 0.00 C ATOM 137 O GLN A 27 -2.130 -1.179 -3.923 1.00 0.00 O ATOM 138 CB GLN A 27 -4.422 -2.681 -4.564 1.00 0.00 C ATOM 139 CG GLN A 27 -5.424 -1.537 -4.678 1.00 0.00 C ATOM 140 CD GLN A 27 -4.766 -0.170 -4.707 1.00 0.00 C ATOM 141 OE1 GLN A 27 -4.391 0.328 -5.767 1.00 0.00 O ATOM 142 NE2 GLN A 27 -4.630 0.447 -3.539 1.00 0.00 N ATOM 0 H GLN A 27 -5.630 -2.420 -2.361 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.179 -3.736 -3.168 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.653 -2.550 -5.325 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.934 -3.618 -4.785 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.015 -1.668 -5.584 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.116 -1.583 -3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.955 -0.003 -2.683 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.200 1.371 -3.497 1.00 0.00 H new ATOM 151 N GLN A 28 -2.633 -1.214 -1.730 1.00 0.00 N ATOM 152 CA GLN A 28 -1.729 -0.121 -1.393 1.00 0.00 C ATOM 153 C GLN A 28 -1.052 -0.366 -0.048 1.00 0.00 C ATOM 154 O GLN A 28 -0.025 0.239 0.259 1.00 0.00 O ATOM 155 CB GLN A 28 -2.491 1.208 -1.364 1.00 0.00 C ATOM 156 CG GLN A 28 -3.588 1.267 -0.311 1.00 0.00 C ATOM 157 CD GLN A 28 -3.057 1.595 1.072 1.00 0.00 C ATOM 158 OE1 GLN A 28 -2.049 2.288 1.214 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.734 1.099 2.101 1.00 0.00 N ATOM 0 H GLN A 28 -3.143 -1.599 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.957 -0.072 -2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.784 2.017 -1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.933 1.384 -2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -4.323 2.018 -0.600 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.106 0.309 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.564 0.529 1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.424 1.288 3.054 1.00 0.00 H new ATOM 168 N SER A 29 -1.634 -1.256 0.750 1.00 0.00 N ATOM 169 CA SER A 29 -1.092 -1.575 2.066 1.00 0.00 C ATOM 170 C SER A 29 -0.139 -2.765 2.002 1.00 0.00 C ATOM 171 O SER A 29 0.478 -3.128 3.004 1.00 0.00 O ATOM 172 CB SER A 29 -2.226 -1.871 3.049 1.00 0.00 C ATOM 173 OG SER A 29 -1.720 -2.167 4.339 1.00 0.00 O ATOM 0 H SER A 29 -2.482 -1.769 0.508 1.00 0.00 H new ATOM 0 HA SER A 29 -0.531 -0.707 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.895 -1.012 3.106 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.816 -2.712 2.685 1.00 0.00 H new ATOM 0 HG SER A 29 -0.797 -2.488 4.263 1.00 0.00 H new ATOM 179 N TYR A 30 -0.021 -3.372 0.825 1.00 0.00 N ATOM 180 CA TYR A 30 0.859 -4.523 0.650 1.00 0.00 C ATOM 181 C TYR A 30 2.196 -4.102 0.049 1.00 0.00 C ATOM 182 O TYR A 30 3.105 -4.920 -0.102 1.00 0.00 O ATOM 183 CB TYR A 30 0.190 -5.581 -0.234 1.00 0.00 C ATOM 184 CG TYR A 30 0.246 -5.276 -1.715 1.00 0.00 C ATOM 185 CD1 TYR A 30 -0.478 -4.222 -2.259 1.00 0.00 C ATOM 186 CD2 TYR A 30 1.024 -6.047 -2.570 1.00 0.00 C ATOM 187 CE1 TYR A 30 -0.427 -3.946 -3.612 1.00 0.00 C ATOM 188 CE2 TYR A 30 1.081 -5.776 -3.923 1.00 0.00 C ATOM 189 CZ TYR A 30 0.354 -4.726 -4.440 1.00 0.00 C ATOM 190 OH TYR A 30 0.406 -4.455 -5.788 1.00 0.00 O ATOM 0 H TYR A 30 -0.521 -3.088 -0.018 1.00 0.00 H new ATOM 0 HA TYR A 30 1.047 -4.955 1.633 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.668 -6.544 -0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -0.853 -5.682 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.090 -3.609 -1.614 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.594 -6.872 -2.170 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.996 -3.123 -4.020 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.693 -6.384 -4.573 1.00 0.00 H new ATOM 0 HH TYR A 30 1.002 -5.097 -6.228 1.00 0.00 H new ATOM 200 N LEU A 31 2.310 -2.822 -0.293 1.00 0.00 N ATOM 201 CA LEU A 31 3.538 -2.293 -0.875 1.00 0.00 C ATOM 202 C LEU A 31 4.534 -1.904 0.212 1.00 0.00 C ATOM 203 O LEU A 31 5.685 -1.573 -0.076 1.00 0.00 O ATOM 204 CB LEU A 31 3.229 -1.080 -1.756 1.00 0.00 C ATOM 205 CG LEU A 31 2.360 -1.367 -2.982 1.00 0.00 C ATOM 206 CD1 LEU A 31 2.065 -0.081 -3.737 1.00 0.00 C ATOM 207 CD2 LEU A 31 3.040 -2.377 -3.896 1.00 0.00 C ATOM 0 H LEU A 31 1.567 -2.133 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 31 3.985 -3.076 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.731 -0.326 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.171 -0.646 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 31 1.416 -1.793 -2.642 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.446 -0.303 -4.606 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.536 0.612 -3.083 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.001 0.372 -4.064 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.407 -2.568 -4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.999 -1.979 -4.228 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.202 -3.308 -3.353 1.00 0.00 H new ATOM 219 N ASP A 32 4.082 -1.947 1.460 1.00 0.00 N ATOM 220 CA ASP A 32 4.931 -1.599 2.594 1.00 0.00 C ATOM 221 C ASP A 32 5.223 -2.827 3.452 1.00 0.00 C ATOM 222 O ASP A 32 5.682 -2.707 4.588 1.00 0.00 O ATOM 223 CB ASP A 32 4.263 -0.515 3.445 1.00 0.00 C ATOM 224 CG ASP A 32 3.985 0.749 2.655 1.00 0.00 C ATOM 225 OD1 ASP A 32 4.888 1.606 2.569 1.00 0.00 O ATOM 226 OD2 ASP A 32 2.862 0.883 2.125 1.00 0.00 O ATOM 0 H ASP A 32 3.132 -2.219 1.713 1.00 0.00 H new ATOM 0 HA ASP A 32 5.875 -1.216 2.205 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.327 -0.900 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.904 -0.276 4.294 1.00 0.00 H new HETATM 231 N SEP A 33 4.956 -4.005 2.897 1.00 0.00 N HETATM 232 CA SEP A 33 5.187 -5.259 3.608 1.00 0.00 C HETATM 233 CB SEP A 33 4.762 -6.445 2.740 1.00 0.00 C HETATM 234 OG SEP A 33 3.363 -6.367 2.454 1.00 0.00 O HETATM 235 C SEP A 33 6.654 -5.401 4.003 1.00 0.00 C HETATM 236 O SEP A 33 6.970 -5.852 5.104 1.00 0.00 O HETATM 237 P SEP A 33 2.498 -7.705 2.308 1.00 0.00 P HETATM 238 O1P SEP A 33 0.993 -7.275 2.529 1.00 0.00 O HETATM 239 O2P SEP A 33 3.029 -8.680 3.433 1.00 0.00 O HETATM 240 O3P SEP A 33 2.779 -8.236 0.847 1.00 0.00 O HETATM 0 HB3 SEP A 33 5.332 -6.448 1.811 1.00 0.00 H new HETATM 0 HB2 SEP A 33 4.985 -7.380 3.254 1.00 0.00 H new HETATM 0 HA SEP A 33 4.586 -5.248 4.517 1.00 0.00 H new HETATM 0 H SEP A 33 4.562 -4.017 1.956 1.00 0.00 H new ATOM 245 N GLY A 34 7.547 -5.014 3.096 1.00 0.00 N ATOM 246 CA GLY A 34 8.969 -5.107 3.367 1.00 0.00 C ATOM 247 C GLY A 34 9.764 -5.545 2.153 1.00 0.00 C ATOM 248 O GLY A 34 10.473 -6.550 2.197 1.00 0.00 O ATOM 0 H GLY A 34 7.310 -4.638 2.178 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.335 -4.138 3.707 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.135 -5.813 4.180 1.00 0.00 H new ATOM 252 N ILE A 35 9.644 -4.788 1.066 1.00 0.00 N ATOM 253 CA ILE A 35 10.356 -5.103 -0.167 1.00 0.00 C ATOM 254 C ILE A 35 11.748 -4.478 -0.167 1.00 0.00 C ATOM 255 O ILE A 35 11.931 -3.348 -0.621 1.00 0.00 O ATOM 256 CB ILE A 35 9.579 -4.615 -1.405 1.00 0.00 C ATOM 257 CG1 ILE A 35 8.146 -5.154 -1.378 1.00 0.00 C ATOM 258 CG2 ILE A 35 10.290 -5.044 -2.681 1.00 0.00 C ATOM 259 CD1 ILE A 35 7.262 -4.587 -2.468 1.00 0.00 C ATOM 0 H ILE A 35 9.061 -3.953 1.015 1.00 0.00 H new ATOM 0 HA ILE A 35 10.448 -6.188 -0.216 1.00 0.00 H new ATOM 0 HB ILE A 35 9.538 -3.526 -1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 35 8.174 -6.240 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 35 7.701 -4.930 -0.408 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.729 -4.692 -3.546 1.00 0.00 H new ATOM 0 HG22 ILE A 35 11.293 -4.617 -2.700 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.359 -6.131 -2.711 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.263 -5.015 -2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 35 7.203 -3.504 -2.362 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.683 -4.834 -3.443 1.00 0.00 H new ATOM 271 N HIS A 36 12.722 -5.220 0.356 1.00 0.00 N ATOM 272 CA HIS A 36 14.103 -4.748 0.423 1.00 0.00 C ATOM 273 C HIS A 36 14.202 -3.446 1.213 1.00 0.00 C ATOM 274 O HIS A 36 15.228 -2.766 1.179 1.00 0.00 O ATOM 275 CB HIS A 36 14.670 -4.554 -0.984 1.00 0.00 C ATOM 276 CG HIS A 36 14.724 -5.818 -1.784 1.00 0.00 C ATOM 277 ND1 HIS A 36 15.789 -6.692 -1.767 1.00 0.00 N ATOM 278 CD2 HIS A 36 13.811 -6.355 -2.632 1.00 0.00 C ATOM 279 CE1 HIS A 36 15.497 -7.710 -2.589 1.00 0.00 C ATOM 280 NE2 HIS A 36 14.308 -7.553 -3.139 1.00 0.00 N ATOM 0 H HIS A 36 12.579 -6.154 0.741 1.00 0.00 H new ATOM 0 HA HIS A 36 14.691 -5.506 0.940 1.00 0.00 H new ATOM 0 HB2 HIS A 36 14.061 -3.823 -1.515 1.00 0.00 H new ATOM 0 HB3 HIS A 36 15.675 -4.138 -0.908 1.00 0.00 H new ATOM 0 HD2 HIS A 36 12.852 -5.922 -2.875 1.00 0.00 H new ATOM 0 HE1 HIS A 36 16.150 -8.549 -2.777 1.00 0.00 H new ATOM 0 HE2 HIS A 36 13.848 -8.180 -3.799 1.00 0.00 H new HETATM 288 N SEP A 37 13.129 -3.108 1.926 1.00 0.00 N HETATM 289 CA SEP A 37 13.088 -1.891 2.731 1.00 0.00 C HETATM 290 CB SEP A 37 14.126 -1.960 3.853 1.00 0.00 C HETATM 291 OG SEP A 37 13.527 -2.486 5.040 1.00 0.00 O HETATM 292 C SEP A 37 13.328 -0.653 1.869 1.00 0.00 C HETATM 293 O SEP A 37 13.610 0.429 2.385 1.00 0.00 O HETATM 294 P SEP A 37 14.439 -3.178 6.160 1.00 0.00 P HETATM 295 O1P SEP A 37 13.668 -2.982 7.525 1.00 0.00 O HETATM 296 O2P SEP A 37 15.818 -2.411 6.116 1.00 0.00 O HETATM 297 O3P SEP A 37 14.559 -4.693 5.732 1.00 0.00 O HETATM 0 HB3 SEP A 37 14.962 -2.589 3.548 1.00 0.00 H new HETATM 0 HB2 SEP A 37 14.529 -0.966 4.049 1.00 0.00 H new HETATM 0 HA SEP A 37 12.094 -1.812 3.171 1.00 0.00 H new ATOM 302 N GLY A 38 13.206 -0.819 0.555 1.00 0.00 N ATOM 303 CA GLY A 38 13.411 0.292 -0.357 1.00 0.00 C ATOM 304 C GLY A 38 12.106 0.923 -0.798 1.00 0.00 C ATOM 305 O GLY A 38 12.097 1.835 -1.626 1.00 0.00 O ATOM 0 H GLY A 38 12.969 -1.703 0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 38 14.031 1.046 0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.958 -0.056 -1.233 1.00 0.00 H new ATOM 309 N ALA A 39 11.000 0.437 -0.244 1.00 0.00 N ATOM 310 CA ALA A 39 9.680 0.956 -0.582 1.00 0.00 C ATOM 311 C ALA A 39 9.302 2.126 0.320 1.00 0.00 C ATOM 312 O ALA A 39 8.136 2.520 0.387 1.00 0.00 O ATOM 313 CB ALA A 39 8.640 -0.151 -0.479 1.00 0.00 C ATOM 0 H ALA A 39 10.992 -0.317 0.443 1.00 0.00 H new ATOM 0 HA ALA A 39 9.710 1.320 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA A 39 7.658 0.248 -0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.895 -0.955 -1.169 1.00 0.00 H new ATOM 0 HB3 ALA A 39 8.621 -0.539 0.539 1.00 0.00 H new ATOM 319 N THR A 40 10.295 2.681 1.006 1.00 0.00 N ATOM 320 CA THR A 40 10.071 3.807 1.906 1.00 0.00 C ATOM 321 C THR A 40 11.033 4.951 1.601 1.00 0.00 C ATOM 322 O THR A 40 11.130 5.915 2.359 1.00 0.00 O ATOM 323 CB THR A 40 10.235 3.384 3.380 1.00 0.00 C ATOM 324 OG1 THR A 40 10.053 4.515 4.242 1.00 0.00 O ATOM 325 CG2 THR A 40 11.607 2.774 3.620 1.00 0.00 C ATOM 0 H THR A 40 11.265 2.369 0.956 1.00 0.00 H new ATOM 0 HA THR A 40 9.048 4.147 1.746 1.00 0.00 H new ATOM 0 HB THR A 40 9.477 2.634 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.420 5.316 3.813 1.00 0.00 H new ATOM 0 HG21 THR A 40 11.698 2.484 4.667 1.00 0.00 H new ATOM 0 HG22 THR A 40 11.730 1.895 2.988 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.378 3.506 3.378 1.00 0.00 H new ATOM 333 N THR A 41 11.738 4.840 0.480 1.00 0.00 N ATOM 334 CA THR A 41 12.693 5.864 0.072 1.00 0.00 C ATOM 335 C THR A 41 12.170 6.658 -1.121 1.00 0.00 C ATOM 336 O THR A 41 12.508 7.829 -1.295 1.00 0.00 O ATOM 337 CB THR A 41 14.056 5.244 -0.292 1.00 0.00 C ATOM 338 OG1 THR A 41 14.512 4.403 0.774 1.00 0.00 O ATOM 339 CG2 THR A 41 15.090 6.328 -0.562 1.00 0.00 C ATOM 0 H THR A 41 11.666 4.051 -0.162 1.00 0.00 H new ATOM 0 HA THR A 41 12.823 6.535 0.921 1.00 0.00 H new ATOM 0 HB THR A 41 13.929 4.650 -1.197 1.00 0.00 H new ATOM 0 HG1 THR A 41 15.378 4.011 0.534 1.00 0.00 H new ATOM 0 HG21 THR A 41 16.044 5.866 -0.817 1.00 0.00 H new ATOM 0 HG22 THR A 41 14.756 6.951 -1.391 1.00 0.00 H new ATOM 0 HG23 THR A 41 15.212 6.944 0.329 1.00 0.00 H new ATOM 347 N THR A 42 11.343 6.013 -1.937 1.00 0.00 N ATOM 348 CA THR A 42 10.772 6.657 -3.115 1.00 0.00 C ATOM 349 C THR A 42 9.258 6.792 -2.991 1.00 0.00 C ATOM 350 O THR A 42 8.606 7.390 -3.847 1.00 0.00 O ATOM 351 CB THR A 42 11.105 5.868 -4.397 1.00 0.00 C ATOM 352 OG1 THR A 42 10.519 6.509 -5.536 1.00 0.00 O ATOM 353 CG2 THR A 42 10.598 4.438 -4.298 1.00 0.00 C ATOM 0 H THR A 42 11.053 5.044 -1.804 1.00 0.00 H new ATOM 0 HA THR A 42 11.215 7.651 -3.181 1.00 0.00 H new ATOM 0 HB THR A 42 12.189 5.847 -4.512 1.00 0.00 H new ATOM 0 HG1 THR A 42 9.714 6.995 -5.260 1.00 0.00 H new ATOM 0 HG21 THR A 42 10.844 3.900 -5.214 1.00 0.00 H new ATOM 0 HG22 THR A 42 11.069 3.943 -3.449 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.517 4.444 -4.160 1.00 0.00 H new ATOM 361 N ALA A 43 8.706 6.232 -1.918 1.00 0.00 N ATOM 362 CA ALA A 43 7.268 6.288 -1.680 1.00 0.00 C ATOM 363 C ALA A 43 6.857 7.596 -0.995 1.00 0.00 C ATOM 364 O ALA A 43 5.939 8.272 -1.460 1.00 0.00 O ATOM 365 CB ALA A 43 6.818 5.087 -0.860 1.00 0.00 C ATOM 0 H ALA A 43 9.233 5.735 -1.200 1.00 0.00 H new ATOM 0 HA ALA A 43 6.771 6.257 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.743 5.144 -0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.053 4.169 -1.400 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.336 5.086 0.099 1.00 0.00 H new ATOM 371 N PRO A 44 7.519 7.980 0.121 1.00 0.00 N ATOM 372 CA PRO A 44 7.187 9.216 0.838 1.00 0.00 C ATOM 373 C PRO A 44 7.471 10.464 0.007 1.00 0.00 C ATOM 374 O PRO A 44 6.567 11.031 -0.606 1.00 0.00 O ATOM 375 CB PRO A 44 8.087 9.176 2.077 1.00 0.00 C ATOM 376 CG PRO A 44 9.212 8.275 1.706 1.00 0.00 C ATOM 377 CD PRO A 44 8.632 7.254 0.769 1.00 0.00 C ATOM 0 HA PRO A 44 6.125 9.270 1.077 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.447 10.172 2.336 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.547 8.797 2.945 1.00 0.00 H new ATOM 0 HG2 PRO A 44 10.017 8.832 1.226 1.00 0.00 H new ATOM 0 HG3 PRO A 44 9.637 7.798 2.589 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.368 6.913 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.280 6.372 1.304 1.00 0.00 H new HETATM 385 N NH2 A 45 8.727 10.900 -0.017 1.00 0.00 N TER 388 NH2 A 45