USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 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 Set 1.1: A 23 SER OG : rot -88:sc= 1.26 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.0068 X(o=1.2,f=1.2) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= -0.0366 (180deg=-0.31) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.386 F(o=-3.1!,f=-0.39) USER MOD Single : A 27 GLN : amide:sc= -0.0174 K(o=-0.017,f=-0.75) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 29 SER OG : rot -31:sc= 0.608 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.322 X(o=-0.32,f=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -80:sc= 1.15 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 18 -16.646 -3.891 4.087 1.00 0.00 C HETATM 2 O ACE A 18 -16.471 -5.070 4.394 1.00 0.00 O HETATM 3 CH3 ACE A 18 -17.249 -2.920 5.068 1.00 0.00 C HETATM 0 H1 ACE A 18 -16.544 -2.111 5.259 1.00 0.00 H new HETATM 0 H2 ACE A 18 -18.170 -2.509 4.654 1.00 0.00 H new HETATM 0 H3 ACE A 18 -17.470 -3.436 6.002 1.00 0.00 H new ATOM 7 N LYS A 19 -16.323 -3.396 2.895 1.00 0.00 N ATOM 8 CA LYS A 19 -15.732 -4.229 1.854 1.00 0.00 C ATOM 9 C LYS A 19 -15.199 -3.372 0.710 1.00 0.00 C ATOM 10 O LYS A 19 -14.150 -3.667 0.138 1.00 0.00 O ATOM 11 CB LYS A 19 -16.765 -5.228 1.324 1.00 0.00 C ATOM 12 CG LYS A 19 -16.228 -6.150 0.240 1.00 0.00 C ATOM 13 CD LYS A 19 -15.101 -7.030 0.759 1.00 0.00 C ATOM 14 CE LYS A 19 -14.638 -8.022 -0.295 1.00 0.00 C ATOM 15 NZ LYS A 19 -15.719 -8.971 -0.677 1.00 0.00 N ATOM 0 H LYS A 19 -16.461 -2.422 2.627 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.898 -4.778 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.131 -5.833 2.154 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.619 -4.678 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.036 -6.777 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.868 -5.555 -0.599 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.262 -6.405 1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.437 -7.569 1.645 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.301 -7.481 -1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.782 -8.580 0.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.307 -9.783 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.207 -9.304 0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.400 -8.490 -1.299 1.00 0.00 H new ATOM 29 N ALA A 20 -15.929 -2.311 0.383 1.00 0.00 N ATOM 30 CA ALA A 20 -15.532 -1.412 -0.693 1.00 0.00 C ATOM 31 C ALA A 20 -14.466 -0.429 -0.222 1.00 0.00 C ATOM 32 O ALA A 20 -13.886 0.305 -1.023 1.00 0.00 O ATOM 33 CB ALA A 20 -16.744 -0.663 -1.228 1.00 0.00 C ATOM 0 H ALA A 20 -16.799 -2.053 0.848 1.00 0.00 H new ATOM 0 HA ALA A 20 -15.105 -2.012 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -16.433 0.005 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -17.473 -1.377 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -17.195 -0.080 -0.425 1.00 0.00 H new ATOM 39 N ALA A 21 -14.209 -0.423 1.083 1.00 0.00 N ATOM 40 CA ALA A 21 -13.211 0.467 1.663 1.00 0.00 C ATOM 41 C ALA A 21 -12.393 -0.253 2.730 1.00 0.00 C ATOM 42 O ALA A 21 -11.636 0.372 3.474 1.00 0.00 O ATOM 43 CB ALA A 21 -13.883 1.700 2.251 1.00 0.00 C ATOM 0 H ALA A 21 -14.679 -1.026 1.758 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.532 0.781 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.127 2.356 2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -14.420 2.231 1.465 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.584 1.396 3.028 1.00 0.00 H new ATOM 49 N VAL A 22 -12.550 -1.571 2.796 1.00 0.00 N ATOM 50 CA VAL A 22 -11.831 -2.382 3.771 1.00 0.00 C ATOM 51 C VAL A 22 -10.885 -3.361 3.077 1.00 0.00 C ATOM 52 O VAL A 22 -9.990 -3.928 3.705 1.00 0.00 O ATOM 53 CB VAL A 22 -12.807 -3.167 4.671 1.00 0.00 C ATOM 54 CG1 VAL A 22 -12.061 -3.904 5.774 1.00 0.00 C ATOM 55 CG2 VAL A 22 -13.852 -2.234 5.261 1.00 0.00 C ATOM 0 H VAL A 22 -13.170 -2.101 2.184 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.249 -1.700 4.391 1.00 0.00 H new ATOM 0 HB VAL A 22 -13.314 -3.910 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.773 -4.449 6.394 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.355 -4.606 5.330 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -11.520 -3.186 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -14.533 -2.804 5.893 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -13.359 -1.466 5.858 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -14.414 -1.762 4.456 1.00 0.00 H new ATOM 65 N SER A 23 -11.087 -3.550 1.777 1.00 0.00 N ATOM 66 CA SER A 23 -10.253 -4.459 0.999 1.00 0.00 C ATOM 67 C SER A 23 -9.558 -3.720 -0.139 1.00 0.00 C ATOM 68 O SER A 23 -8.829 -4.320 -0.929 1.00 0.00 O ATOM 69 CB SER A 23 -11.100 -5.601 0.434 1.00 0.00 C ATOM 70 OG SER A 23 -12.009 -5.127 -0.543 1.00 0.00 O ATOM 0 H SER A 23 -11.820 -3.086 1.241 1.00 0.00 H new ATOM 0 HA SER A 23 -9.491 -4.870 1.661 1.00 0.00 H new ATOM 0 HB2 SER A 23 -10.450 -6.357 -0.006 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.649 -6.085 1.242 1.00 0.00 H new ATOM 0 HG SER A 23 -12.841 -4.846 -0.107 1.00 0.00 H new ATOM 76 N HIS A 24 -9.789 -2.415 -0.214 1.00 0.00 N ATOM 77 CA HIS A 24 -9.189 -1.590 -1.255 1.00 0.00 C ATOM 78 C HIS A 24 -8.058 -0.733 -0.693 1.00 0.00 C ATOM 79 O HIS A 24 -7.307 -0.111 -1.443 1.00 0.00 O ATOM 80 CB HIS A 24 -10.251 -0.701 -1.900 1.00 0.00 C ATOM 81 CG HIS A 24 -11.252 -1.459 -2.718 1.00 0.00 C ATOM 82 ND1 HIS A 24 -11.337 -1.383 -4.090 1.00 0.00 N ATOM 83 CD2 HIS A 24 -12.224 -2.322 -2.330 1.00 0.00 C ATOM 84 CE1 HIS A 24 -12.336 -2.185 -4.485 1.00 0.00 C ATOM 85 NE2 HIS A 24 -12.907 -2.778 -3.455 1.00 0.00 N ATOM 0 H HIS A 24 -10.388 -1.905 0.435 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.769 -2.252 -2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.775 -0.150 -1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.759 0.036 -2.535 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -12.435 -2.610 -1.311 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -12.634 -2.327 -5.513 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -13.687 -3.435 -3.477 1.00 0.00 H new ATOM 93 N TRP A 25 -7.944 -0.705 0.632 1.00 0.00 N ATOM 94 CA TRP A 25 -6.902 0.076 1.292 1.00 0.00 C ATOM 95 C TRP A 25 -5.572 -0.667 1.260 1.00 0.00 C ATOM 96 O TRP A 25 -4.524 -0.110 1.590 1.00 0.00 O ATOM 97 CB TRP A 25 -7.301 0.391 2.740 1.00 0.00 C ATOM 98 CG TRP A 25 -7.446 -0.816 3.627 1.00 0.00 C ATOM 99 CD1 TRP A 25 -7.407 -2.135 3.261 1.00 0.00 C ATOM 100 CD2 TRP A 25 -7.661 -0.801 5.040 1.00 0.00 C ATOM 101 NE1 TRP A 25 -7.579 -2.935 4.366 1.00 0.00 N ATOM 102 CE2 TRP A 25 -7.739 -2.139 5.468 1.00 0.00 C ATOM 103 CE3 TRP A 25 -7.792 0.219 5.985 1.00 0.00 C ATOM 104 CZ2 TRP A 25 -7.945 -2.481 6.803 1.00 0.00 C ATOM 105 CZ3 TRP A 25 -7.997 -0.122 7.306 1.00 0.00 C ATOM 106 CH2 TRP A 25 -8.070 -1.462 7.706 1.00 0.00 C ATOM 0 H TRP A 25 -8.559 -1.213 1.268 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.786 1.015 0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.553 1.056 3.173 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -8.245 0.936 2.732 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -7.262 -2.494 2.253 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -7.586 -3.955 4.365 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.734 1.255 5.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -8.004 -3.514 7.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -8.103 0.659 8.045 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -8.228 -1.695 8.749 1.00 0.00 H new ATOM 117 N GLN A 26 -5.632 -1.930 0.860 1.00 0.00 N ATOM 118 CA GLN A 26 -4.448 -2.773 0.776 1.00 0.00 C ATOM 119 C GLN A 26 -3.827 -2.678 -0.616 1.00 0.00 C ATOM 120 O GLN A 26 -2.685 -3.085 -0.828 1.00 0.00 O ATOM 121 CB GLN A 26 -4.817 -4.222 1.116 1.00 0.00 C ATOM 122 CG GLN A 26 -3.738 -5.241 0.781 1.00 0.00 C ATOM 123 CD GLN A 26 -4.040 -6.010 -0.489 1.00 0.00 C ATOM 124 OE1 GLN A 26 -4.770 -5.381 -1.405 1.00 0.00 O flip ATOM 125 NE2 GLN A 26 -3.626 -7.159 -0.647 1.00 0.00 N flip ATOM 0 H GLN A 26 -6.497 -2.396 0.586 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.709 -2.426 1.498 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.042 -4.286 2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.729 -4.487 0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.781 -4.730 0.674 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.634 -5.941 1.610 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.069 -7.605 0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.840 -7.665 -1.506 1.00 0.00 H new ATOM 134 N GLN A 27 -4.586 -2.122 -1.558 1.00 0.00 N ATOM 135 CA GLN A 27 -4.113 -1.963 -2.928 1.00 0.00 C ATOM 136 C GLN A 27 -2.904 -1.032 -2.977 1.00 0.00 C ATOM 137 O GLN A 27 -2.278 -0.862 -4.022 1.00 0.00 O ATOM 138 CB GLN A 27 -5.229 -1.411 -3.817 1.00 0.00 C ATOM 139 CG GLN A 27 -6.509 -2.231 -3.770 1.00 0.00 C ATOM 140 CD GLN A 27 -6.297 -3.671 -4.195 1.00 0.00 C ATOM 141 OE1 GLN A 27 -5.421 -3.968 -5.008 1.00 0.00 O ATOM 142 NE2 GLN A 27 -7.101 -4.574 -3.647 1.00 0.00 N ATOM 0 H GLN A 27 -5.531 -1.775 -1.396 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.815 -2.943 -3.299 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.452 -0.388 -3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.873 -1.367 -4.846 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.912 -2.211 -2.757 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.254 -1.771 -4.419 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.813 -4.283 -2.977 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.006 -5.559 -3.895 1.00 0.00 H new ATOM 151 N GLN A 28 -2.590 -0.427 -1.836 1.00 0.00 N ATOM 152 CA GLN A 28 -1.456 0.482 -1.735 1.00 0.00 C ATOM 153 C GLN A 28 -0.513 0.044 -0.620 1.00 0.00 C ATOM 154 O GLN A 28 0.562 0.617 -0.442 1.00 0.00 O ATOM 155 CB GLN A 28 -1.944 1.910 -1.476 1.00 0.00 C ATOM 156 CG GLN A 28 -2.838 2.034 -0.253 1.00 0.00 C ATOM 157 CD GLN A 28 -3.300 3.459 -0.010 1.00 0.00 C ATOM 158 OE1 GLN A 28 -3.439 4.248 -0.945 1.00 0.00 O ATOM 159 NE2 GLN A 28 -3.545 3.794 1.252 1.00 0.00 N ATOM 0 H GLN A 28 -3.108 -0.551 -0.966 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.912 0.458 -2.679 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.080 2.564 -1.352 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.489 2.264 -2.351 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.709 1.390 -0.377 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.299 1.676 0.624 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.416 3.108 1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.862 4.737 1.477 1.00 0.00 H new ATOM 168 N SER A 29 -0.924 -0.976 0.128 1.00 0.00 N ATOM 169 CA SER A 29 -0.118 -1.491 1.229 1.00 0.00 C ATOM 170 C SER A 29 0.496 -2.846 0.883 1.00 0.00 C ATOM 171 O SER A 29 1.293 -3.387 1.650 1.00 0.00 O ATOM 172 CB SER A 29 -0.969 -1.616 2.492 1.00 0.00 C ATOM 173 OG SER A 29 -0.207 -2.124 3.573 1.00 0.00 O ATOM 0 H SER A 29 -1.810 -1.462 -0.009 1.00 0.00 H new ATOM 0 HA SER A 29 0.693 -0.785 1.407 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.377 -0.641 2.757 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.816 -2.274 2.300 1.00 0.00 H new ATOM 0 HG SER A 29 0.482 -2.731 3.231 1.00 0.00 H new ATOM 179 N TYR A 30 0.123 -3.391 -0.270 1.00 0.00 N ATOM 180 CA TYR A 30 0.641 -4.685 -0.701 1.00 0.00 C ATOM 181 C TYR A 30 1.850 -4.510 -1.614 1.00 0.00 C ATOM 182 O TYR A 30 2.510 -5.483 -1.982 1.00 0.00 O ATOM 183 CB TYR A 30 -0.452 -5.486 -1.418 1.00 0.00 C ATOM 184 CG TYR A 30 -0.581 -5.172 -2.894 1.00 0.00 C ATOM 185 CD1 TYR A 30 -1.051 -3.939 -3.327 1.00 0.00 C ATOM 186 CD2 TYR A 30 -0.231 -6.114 -3.854 1.00 0.00 C ATOM 187 CE1 TYR A 30 -1.169 -3.653 -4.674 1.00 0.00 C ATOM 188 CE2 TYR A 30 -0.345 -5.836 -5.202 1.00 0.00 C ATOM 189 CZ TYR A 30 -0.815 -4.604 -5.608 1.00 0.00 C ATOM 190 OH TYR A 30 -0.930 -4.324 -6.949 1.00 0.00 O ATOM 0 H TYR A 30 -0.533 -2.959 -0.921 1.00 0.00 H new ATOM 0 HA TYR A 30 0.957 -5.236 0.185 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.244 -6.550 -1.301 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.408 -5.292 -0.931 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -1.329 -3.191 -2.599 1.00 0.00 H new ATOM 0 HD2 TYR A 30 0.136 -7.080 -3.541 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.537 -2.689 -4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -0.068 -6.579 -5.935 1.00 0.00 H new ATOM 0 HH TYR A 30 -0.638 -5.100 -7.471 1.00 0.00 H new ATOM 200 N LEU A 31 2.136 -3.263 -1.975 1.00 0.00 N ATOM 201 CA LEU A 31 3.264 -2.960 -2.847 1.00 0.00 C ATOM 202 C LEU A 31 4.480 -2.511 -2.040 1.00 0.00 C ATOM 203 O LEU A 31 5.569 -2.336 -2.587 1.00 0.00 O ATOM 204 CB LEU A 31 2.874 -1.886 -3.868 1.00 0.00 C ATOM 205 CG LEU A 31 2.106 -0.687 -3.301 1.00 0.00 C ATOM 206 CD1 LEU A 31 3.037 0.239 -2.534 1.00 0.00 C ATOM 207 CD2 LEU A 31 1.405 0.069 -4.421 1.00 0.00 C ATOM 0 H LEU A 31 1.602 -2.447 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 31 3.533 -3.872 -3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.781 -1.520 -4.349 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.266 -2.351 -4.644 1.00 0.00 H new ATOM 0 HG LEU A 31 1.353 -1.060 -2.607 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.469 1.082 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.494 -0.307 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.816 0.606 -3.202 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.864 0.918 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.145 0.427 -5.137 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.704 -0.596 -4.926 1.00 0.00 H new ATOM 219 N ASP A 32 4.285 -2.328 -0.738 1.00 0.00 N ATOM 220 CA ASP A 32 5.365 -1.904 0.146 1.00 0.00 C ATOM 221 C ASP A 32 5.613 -2.941 1.236 1.00 0.00 C ATOM 222 O ASP A 32 6.537 -2.804 2.038 1.00 0.00 O ATOM 223 CB ASP A 32 5.041 -0.549 0.779 1.00 0.00 C ATOM 224 CG ASP A 32 3.767 -0.582 1.599 1.00 0.00 C ATOM 225 OD1 ASP A 32 3.813 -1.064 2.750 1.00 0.00 O ATOM 226 OD2 ASP A 32 2.724 -0.122 1.091 1.00 0.00 O ATOM 0 H ASP A 32 3.389 -2.467 -0.271 1.00 0.00 H new ATOM 0 HA ASP A 32 6.270 -1.806 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 32 5.871 -0.241 1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.945 0.201 -0.006 1.00 0.00 H new HETATM 231 N SEP A 33 4.781 -3.976 1.259 1.00 0.00 N HETATM 232 CA SEP A 33 4.907 -5.041 2.248 1.00 0.00 C HETATM 233 CB SEP A 33 3.524 -5.520 2.690 1.00 0.00 C HETATM 234 OG SEP A 33 3.650 -6.516 3.707 1.00 0.00 O HETATM 235 C SEP A 33 5.709 -6.209 1.687 1.00 0.00 C HETATM 236 O SEP A 33 6.086 -7.127 2.418 1.00 0.00 O HETATM 237 P SEP A 33 2.594 -7.716 3.788 1.00 0.00 P HETATM 238 O1P SEP A 33 3.259 -8.817 4.704 1.00 0.00 O HETATM 239 O2P SEP A 33 2.384 -8.199 2.298 1.00 0.00 O HETATM 240 O3P SEP A 33 1.290 -7.091 4.424 1.00 0.00 O HETATM 0 HB3 SEP A 33 2.942 -4.678 3.065 1.00 0.00 H new HETATM 0 HB2 SEP A 33 2.982 -5.927 1.837 1.00 0.00 H new HETATM 0 HA SEP A 33 5.438 -4.642 3.112 1.00 0.00 H new HETATM 0 H SEP A 33 3.857 -3.660 0.964 1.00 0.00 H new ATOM 245 N GLY A 34 5.970 -6.167 0.383 1.00 0.00 N ATOM 246 CA GLY A 34 6.726 -7.227 -0.258 1.00 0.00 C ATOM 247 C GLY A 34 8.156 -6.822 -0.557 1.00 0.00 C ATOM 248 O GLY A 34 8.914 -7.587 -1.152 1.00 0.00 O ATOM 0 H GLY A 34 5.671 -5.417 -0.240 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.728 -8.107 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.231 -7.512 -1.186 1.00 0.00 H new ATOM 252 N ILE A 35 8.525 -5.613 -0.141 1.00 0.00 N ATOM 253 CA ILE A 35 9.872 -5.104 -0.366 1.00 0.00 C ATOM 254 C ILE A 35 10.478 -4.563 0.925 1.00 0.00 C ATOM 255 O ILE A 35 11.431 -3.783 0.897 1.00 0.00 O ATOM 256 CB ILE A 35 9.882 -3.995 -1.434 1.00 0.00 C ATOM 257 CG1 ILE A 35 8.834 -2.929 -1.104 1.00 0.00 C ATOM 258 CG2 ILE A 35 9.632 -4.593 -2.810 1.00 0.00 C ATOM 259 CD1 ILE A 35 8.858 -1.739 -2.039 1.00 0.00 C ATOM 0 H ILE A 35 7.908 -4.969 0.354 1.00 0.00 H new ATOM 0 HA ILE A 35 10.473 -5.942 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 35 10.862 -3.517 -1.439 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.844 -3.384 -1.135 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.992 -2.581 -0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.641 -3.800 -3.558 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.413 -5.317 -3.039 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.662 -5.090 -2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.088 -1.027 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.835 -1.258 -1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 35 8.669 -2.074 -3.059 1.00 0.00 H new ATOM 271 N HIS A 36 9.916 -4.987 2.055 1.00 0.00 N ATOM 272 CA HIS A 36 10.393 -4.559 3.369 1.00 0.00 C ATOM 273 C HIS A 36 10.248 -3.051 3.548 1.00 0.00 C ATOM 274 O HIS A 36 10.702 -2.492 4.546 1.00 0.00 O ATOM 275 CB HIS A 36 11.858 -4.965 3.562 1.00 0.00 C ATOM 276 CG HIS A 36 12.133 -6.401 3.243 1.00 0.00 C ATOM 277 ND1 HIS A 36 12.248 -7.391 4.193 1.00 0.00 N ATOM 278 CD2 HIS A 36 12.320 -7.010 2.044 1.00 0.00 C ATOM 279 CE1 HIS A 36 12.498 -8.544 3.557 1.00 0.00 C ATOM 280 NE2 HIS A 36 12.551 -8.367 2.251 1.00 0.00 N ATOM 0 H HIS A 36 9.125 -5.630 2.087 1.00 0.00 H new ATOM 0 HA HIS A 36 9.779 -5.054 4.122 1.00 0.00 H new ATOM 0 HB2 HIS A 36 12.486 -4.336 2.931 1.00 0.00 H new ATOM 0 HB3 HIS A 36 12.146 -4.770 4.595 1.00 0.00 H new ATOM 0 HD2 HIS A 36 12.294 -6.519 1.082 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.638 -9.495 4.050 1.00 0.00 H new ATOM 0 HE2 HIS A 36 12.725 -9.077 1.540 1.00 0.00 H new HETATM 288 N SEP A 37 9.610 -2.398 2.578 1.00 0.00 N HETATM 289 CA SEP A 37 9.408 -0.952 2.625 1.00 0.00 C HETATM 290 CB SEP A 37 8.478 -0.580 3.783 1.00 0.00 C HETATM 291 OG SEP A 37 7.811 0.652 3.499 1.00 0.00 O HETATM 292 C SEP A 37 10.741 -0.221 2.771 1.00 0.00 C HETATM 293 O SEP A 37 10.779 0.955 3.133 1.00 0.00 O HETATM 294 P SEP A 37 6.616 1.153 4.440 1.00 0.00 P HETATM 295 O1P SEP A 37 7.237 2.269 5.371 1.00 0.00 O HETATM 296 O2P SEP A 37 6.142 -0.123 5.241 1.00 0.00 O HETATM 297 O3P SEP A 37 5.511 1.714 3.461 1.00 0.00 O HETATM 0 HB3 SEP A 37 7.745 -1.372 3.940 1.00 0.00 H new HETATM 0 HB2 SEP A 37 9.051 -0.488 4.705 1.00 0.00 H new HETATM 0 HA SEP A 37 8.946 -0.645 1.687 1.00 0.00 H new ATOM 302 N GLY A 38 11.831 -0.928 2.480 1.00 0.00 N ATOM 303 CA GLY A 38 13.152 -0.336 2.587 1.00 0.00 C ATOM 304 C GLY A 38 13.973 -0.503 1.322 1.00 0.00 C ATOM 305 O GLY A 38 15.068 0.046 1.211 1.00 0.00 O ATOM 0 H GLY A 38 11.822 -1.900 2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 38 13.053 0.726 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 38 13.683 -0.792 3.423 1.00 0.00 H new ATOM 309 N ALA A 39 13.444 -1.263 0.367 1.00 0.00 N ATOM 310 CA ALA A 39 14.138 -1.500 -0.893 1.00 0.00 C ATOM 311 C ALA A 39 13.968 -0.318 -1.840 1.00 0.00 C ATOM 312 O ALA A 39 14.403 -0.363 -2.991 1.00 0.00 O ATOM 313 CB ALA A 39 13.630 -2.777 -1.544 1.00 0.00 C ATOM 0 H ALA A 39 12.538 -1.725 0.443 1.00 0.00 H new ATOM 0 HA ALA A 39 15.201 -1.613 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 39 14.157 -2.941 -2.484 1.00 0.00 H new ATOM 0 HB2 ALA A 39 13.807 -3.621 -0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 39 12.561 -2.686 -1.739 1.00 0.00 H new ATOM 319 N THR A 40 13.332 0.740 -1.347 1.00 0.00 N ATOM 320 CA THR A 40 13.101 1.938 -2.144 1.00 0.00 C ATOM 321 C THR A 40 13.734 3.161 -1.488 1.00 0.00 C ATOM 322 O THR A 40 13.980 4.175 -2.145 1.00 0.00 O ATOM 323 CB THR A 40 11.593 2.191 -2.343 1.00 0.00 C ATOM 324 OG1 THR A 40 10.965 1.015 -2.870 1.00 0.00 O ATOM 325 CG2 THR A 40 11.355 3.360 -3.288 1.00 0.00 C ATOM 0 H THR A 40 12.967 0.791 -0.396 1.00 0.00 H new ATOM 0 HA THR A 40 13.565 1.773 -3.116 1.00 0.00 H new ATOM 0 HB THR A 40 11.160 2.435 -1.373 1.00 0.00 H new ATOM 0 HG1 THR A 40 10.007 1.182 -2.992 1.00 0.00 H new ATOM 0 HG21 THR A 40 10.283 3.516 -3.411 1.00 0.00 H new ATOM 0 HG22 THR A 40 11.808 4.261 -2.874 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.803 3.141 -4.257 1.00 0.00 H new ATOM 333 N THR A 41 14.004 3.057 -0.191 1.00 0.00 N ATOM 334 CA THR A 41 14.605 4.156 0.556 1.00 0.00 C ATOM 335 C THR A 41 16.124 4.027 0.606 1.00 0.00 C ATOM 336 O THR A 41 16.836 5.022 0.737 1.00 0.00 O ATOM 337 CB THR A 41 14.061 4.220 1.996 1.00 0.00 C ATOM 338 OG1 THR A 41 14.427 3.036 2.713 1.00 0.00 O ATOM 339 CG2 THR A 41 12.546 4.369 1.998 1.00 0.00 C ATOM 0 H THR A 41 13.816 2.223 0.365 1.00 0.00 H new ATOM 0 HA THR A 41 14.339 5.074 0.031 1.00 0.00 H new ATOM 0 HB THR A 41 14.498 5.091 2.485 1.00 0.00 H new ATOM 0 HG1 THR A 41 14.078 3.086 3.628 1.00 0.00 H new ATOM 0 HG21 THR A 41 12.186 4.412 3.026 1.00 0.00 H new ATOM 0 HG22 THR A 41 12.270 5.286 1.478 1.00 0.00 H new ATOM 0 HG23 THR A 41 12.096 3.515 1.491 1.00 0.00 H new ATOM 347 N THR A 42 16.615 2.795 0.500 1.00 0.00 N ATOM 348 CA THR A 42 18.051 2.540 0.535 1.00 0.00 C ATOM 349 C THR A 42 18.636 2.481 -0.873 1.00 0.00 C ATOM 350 O THR A 42 19.800 2.124 -1.057 1.00 0.00 O ATOM 351 CB THR A 42 18.371 1.220 1.264 1.00 0.00 C ATOM 352 OG1 THR A 42 17.779 0.118 0.566 1.00 0.00 O ATOM 353 CG2 THR A 42 17.858 1.254 2.696 1.00 0.00 C ATOM 0 H THR A 42 16.040 1.960 0.389 1.00 0.00 H new ATOM 0 HA THR A 42 18.503 3.368 1.080 1.00 0.00 H new ATOM 0 HB THR A 42 19.454 1.096 1.285 1.00 0.00 H new ATOM 0 HG1 THR A 42 16.827 0.062 0.791 1.00 0.00 H new ATOM 0 HG21 THR A 42 18.096 0.312 3.190 1.00 0.00 H new ATOM 0 HG22 THR A 42 18.333 2.075 3.233 1.00 0.00 H new ATOM 0 HG23 THR A 42 16.778 1.399 2.692 1.00 0.00 H new ATOM 361 N ALA A 43 17.823 2.836 -1.862 1.00 0.00 N ATOM 362 CA ALA A 43 18.260 2.822 -3.255 1.00 0.00 C ATOM 363 C ALA A 43 19.417 3.799 -3.497 1.00 0.00 C ATOM 364 O ALA A 43 20.424 3.421 -4.096 1.00 0.00 O ATOM 365 CB ALA A 43 17.093 3.130 -4.183 1.00 0.00 C ATOM 0 H ALA A 43 16.858 3.137 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 43 18.628 1.820 -3.475 1.00 0.00 H new ATOM 0 HB1 ALA A 43 17.437 3.115 -5.217 1.00 0.00 H new ATOM 0 HB2 ALA A 43 16.314 2.380 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 43 16.692 4.116 -3.948 1.00 0.00 H new ATOM 371 N PRO A 44 19.298 5.067 -3.042 1.00 0.00 N ATOM 372 CA PRO A 44 20.357 6.066 -3.231 1.00 0.00 C ATOM 373 C PRO A 44 21.706 5.589 -2.702 1.00 0.00 C ATOM 374 O PRO A 44 22.578 5.189 -3.474 1.00 0.00 O ATOM 375 CB PRO A 44 19.863 7.277 -2.430 1.00 0.00 C ATOM 376 CG PRO A 44 18.386 7.111 -2.363 1.00 0.00 C ATOM 377 CD PRO A 44 18.139 5.629 -2.318 1.00 0.00 C ATOM 0 HA PRO A 44 20.525 6.281 -4.286 1.00 0.00 H new ATOM 0 HB2 PRO A 44 20.304 7.299 -1.434 1.00 0.00 H new ATOM 0 HB3 PRO A 44 20.134 8.212 -2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 44 17.978 7.602 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 44 17.903 7.561 -3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 44 18.088 5.261 -1.293 1.00 0.00 H new ATOM 0 HD3 PRO A 44 17.198 5.364 -2.799 1.00 0.00 H new HETATM 385 N NH2 A 45 21.884 5.629 -1.386 1.00 0.00 N TER 388 NH2 A 45