USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -4.13! K(o=-4.1!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.306 USER MOD Single : A 8 THR OG1 : rot -90:sc= 0.0299 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.012 X(o=-0.012,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.2 K(o=-0.2,f=-0.71) USER MOD Single : A 17 SER OG : rot -38:sc= 1.03 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.701 3.661 12.196 1.00 0.00 C HETATM 2 O ACE A 0 2.557 3.477 11.781 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.257 2.831 13.322 1.00 0.00 C HETATM 0 H1 ACE A 0 5.143 2.298 12.978 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.526 3.481 14.155 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.506 2.113 13.650 1.00 0.00 H new ATOM 7 N MET A 1 4.515 4.584 11.692 1.00 0.00 N ATOM 8 CA MET A 1 4.099 5.454 10.599 1.00 0.00 C ATOM 9 C MET A 1 4.201 4.727 9.261 1.00 0.00 C ATOM 10 O MET A 1 5.291 4.584 8.707 1.00 0.00 O ATOM 11 CB MET A 1 4.961 6.719 10.570 1.00 0.00 C ATOM 12 CG MET A 1 4.369 7.842 9.734 1.00 0.00 C ATOM 13 SD MET A 1 2.797 8.436 10.383 1.00 0.00 S ATOM 14 CE MET A 1 2.396 9.708 9.187 1.00 0.00 C ATOM 0 H MET A 1 5.466 4.748 12.023 1.00 0.00 H new ATOM 0 HA MET A 1 3.059 5.735 10.765 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.104 7.074 11.591 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.947 6.468 10.179 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.076 8.670 9.692 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.227 7.492 8.712 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.446 10.171 9.453 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.180 10.465 9.184 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.318 9.263 8.195 1.00 0.00 H new ATOM 24 N ASN A 2 3.064 4.263 8.750 1.00 0.00 N ATOM 25 CA ASN A 2 3.042 3.550 7.477 1.00 0.00 C ATOM 26 C ASN A 2 2.886 4.512 6.308 1.00 0.00 C ATOM 27 O ASN A 2 2.038 5.404 6.323 1.00 0.00 O ATOM 28 CB ASN A 2 1.915 2.514 7.448 1.00 0.00 C ATOM 29 CG ASN A 2 1.691 1.932 6.058 1.00 0.00 C ATOM 30 OD1 ASN A 2 0.577 1.538 5.715 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.750 1.877 5.249 1.00 0.00 N ATOM 0 H ASN A 2 2.152 4.367 9.194 1.00 0.00 H new ATOM 0 HA ASN A 2 3.997 3.035 7.378 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.150 1.707 8.142 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.992 2.977 7.797 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.653 1.498 4.307 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.657 2.214 5.572 1.00 0.00 H new ATOM 38 N TRP A 3 3.718 4.308 5.297 1.00 0.00 N ATOM 39 CA TRP A 3 3.702 5.124 4.093 1.00 0.00 C ATOM 40 C TRP A 3 4.738 4.630 3.115 1.00 0.00 C ATOM 41 O TRP A 3 4.556 4.750 1.907 1.00 0.00 O ATOM 42 CB TRP A 3 3.989 6.584 4.401 1.00 0.00 C ATOM 43 CG TRP A 3 5.248 6.793 5.176 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.368 6.836 6.525 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.563 6.982 4.649 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.672 7.074 6.879 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.426 7.165 5.740 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.090 7.023 3.361 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.787 7.388 5.580 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.443 7.241 3.199 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.279 7.424 4.305 1.00 0.00 C ATOM 0 H TRP A 3 4.423 3.571 5.289 1.00 0.00 H new ATOM 0 HA TRP A 3 2.704 5.043 3.663 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.052 7.139 3.465 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.153 7.000 4.963 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.554 6.702 7.222 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.022 7.168 7.833 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.450 6.886 2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.434 7.528 6.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.862 7.271 2.204 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.334 7.597 4.149 1.00 0.00 H new ATOM 62 N THR A 4 5.826 4.085 3.665 1.00 0.00 N ATOM 63 CA THR A 4 6.934 3.576 2.870 1.00 0.00 C ATOM 64 C THR A 4 6.478 3.193 1.468 1.00 0.00 C ATOM 65 O THR A 4 6.175 2.032 1.194 1.00 0.00 O ATOM 66 CB THR A 4 7.598 2.357 3.542 1.00 0.00 C ATOM 67 OG1 THR A 4 7.986 2.687 4.880 1.00 0.00 O ATOM 68 CG2 THR A 4 8.818 1.902 2.755 1.00 0.00 C ATOM 0 H THR A 4 5.959 3.987 4.672 1.00 0.00 H new ATOM 0 HA THR A 4 7.666 4.380 2.799 1.00 0.00 H new ATOM 0 HB THR A 4 6.874 1.543 3.563 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.405 1.907 5.301 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.269 1.041 3.249 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.517 1.624 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.544 2.714 2.707 1.00 0.00 H new ATOM 76 N GLY A 5 6.423 4.187 0.589 1.00 0.00 N ATOM 77 CA GLY A 5 5.984 3.952 -0.767 1.00 0.00 C ATOM 78 C GLY A 5 5.514 5.220 -1.464 1.00 0.00 C ATOM 79 O GLY A 5 5.259 5.211 -2.663 1.00 0.00 O ATOM 0 H GLY A 5 6.676 5.153 0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.802 3.511 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.172 3.225 -0.760 1.00 0.00 H new ATOM 83 N LEU A 6 5.402 6.313 -0.714 1.00 0.00 N ATOM 84 CA LEU A 6 4.951 7.590 -1.274 1.00 0.00 C ATOM 85 C LEU A 6 6.050 8.294 -2.057 1.00 0.00 C ATOM 86 O LEU A 6 5.950 9.486 -2.350 1.00 0.00 O ATOM 87 CB LEU A 6 4.464 8.507 -0.160 1.00 0.00 C ATOM 88 CG LEU A 6 5.358 8.540 1.085 1.00 0.00 C ATOM 89 CD1 LEU A 6 6.689 9.219 0.794 1.00 0.00 C ATOM 90 CD2 LEU A 6 4.661 9.229 2.244 1.00 0.00 C ATOM 0 H LEU A 6 5.616 6.343 0.283 1.00 0.00 H new ATOM 0 HA LEU A 6 4.135 7.368 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.377 9.519 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.463 8.194 0.137 1.00 0.00 H new ATOM 0 HG LEU A 6 5.556 7.506 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.299 9.226 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.211 8.674 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.511 10.244 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.320 9.237 3.112 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.417 10.254 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.745 8.692 2.489 1.00 0.00 H new ATOM 102 N TYR A 7 7.089 7.556 -2.398 1.00 0.00 N ATOM 103 CA TYR A 7 8.207 8.111 -3.145 1.00 0.00 C ATOM 104 C TYR A 7 8.566 7.241 -4.347 1.00 0.00 C ATOM 105 O TYR A 7 9.083 7.740 -5.348 1.00 0.00 O ATOM 106 CB TYR A 7 9.421 8.277 -2.234 1.00 0.00 C ATOM 107 CG TYR A 7 9.738 7.037 -1.444 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.809 6.520 -0.561 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.948 6.372 -1.593 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.064 5.386 0.151 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.218 5.224 -0.873 1.00 0.00 C ATOM 112 CZ TYR A 7 10.270 4.733 0.000 1.00 0.00 C ATOM 113 OH TYR A 7 10.525 3.588 0.719 1.00 0.00 O ATOM 0 H TYR A 7 7.184 6.566 -2.170 1.00 0.00 H new ATOM 0 HA TYR A 7 7.903 9.089 -3.520 1.00 0.00 H new ATOM 0 HB2 TYR A 7 10.287 8.547 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 7 9.242 9.103 -1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.863 7.024 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.687 6.757 -2.280 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.322 4.999 0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.163 4.716 -0.993 1.00 0.00 H new ATOM 0 HH TYR A 7 11.418 3.253 0.495 1.00 0.00 H new ATOM 123 N THR A 8 8.290 5.940 -4.252 1.00 0.00 N ATOM 124 CA THR A 8 8.599 5.016 -5.342 1.00 0.00 C ATOM 125 C THR A 8 7.567 3.897 -5.452 1.00 0.00 C ATOM 126 O THR A 8 7.789 2.909 -6.153 1.00 0.00 O ATOM 127 CB THR A 8 9.993 4.383 -5.166 1.00 0.00 C ATOM 128 OG1 THR A 8 10.050 3.675 -3.922 1.00 0.00 O ATOM 129 CG2 THR A 8 11.085 5.442 -5.204 1.00 0.00 C ATOM 0 H THR A 8 7.856 5.505 -3.438 1.00 0.00 H new ATOM 0 HA THR A 8 8.579 5.610 -6.256 1.00 0.00 H new ATOM 0 HB THR A 8 10.159 3.690 -5.991 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.364 4.278 -3.216 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.058 4.966 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.056 5.960 -6.163 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.924 6.159 -4.399 1.00 0.00 H new ATOM 137 N LEU A 9 6.442 4.057 -4.768 1.00 0.00 N ATOM 138 CA LEU A 9 5.382 3.050 -4.797 1.00 0.00 C ATOM 139 C LEU A 9 4.004 3.690 -4.669 1.00 0.00 C ATOM 140 O LEU A 9 3.008 3.003 -4.448 1.00 0.00 O ATOM 141 CB LEU A 9 5.584 2.022 -3.684 1.00 0.00 C ATOM 142 CG LEU A 9 6.806 1.116 -3.850 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.988 0.246 -2.620 1.00 0.00 C ATOM 144 CD2 LEU A 9 6.670 0.255 -5.098 1.00 0.00 C ATOM 0 H LEU A 9 6.237 4.870 -4.187 1.00 0.00 H new ATOM 0 HA LEU A 9 5.436 2.545 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.669 2.550 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.693 1.397 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 9 7.689 1.745 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.861 -0.393 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.131 0.879 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.103 -0.374 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.549 -0.382 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.779 -0.367 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.585 0.897 -5.975 1.00 0.00 H new ATOM 156 N LEU A 10 3.967 5.010 -4.800 1.00 0.00 N ATOM 157 CA LEU A 10 2.726 5.773 -4.717 1.00 0.00 C ATOM 158 C LEU A 10 1.590 5.056 -5.434 1.00 0.00 C ATOM 159 O LEU A 10 0.678 4.529 -4.801 1.00 0.00 O ATOM 160 CB LEU A 10 2.918 7.161 -5.331 1.00 0.00 C ATOM 161 CG LEU A 10 3.943 8.058 -4.628 1.00 0.00 C ATOM 162 CD1 LEU A 10 5.363 7.568 -4.875 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.792 9.499 -5.093 1.00 0.00 C ATOM 0 H LEU A 10 4.795 5.582 -4.967 1.00 0.00 H new ATOM 0 HA LEU A 10 2.465 5.871 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.220 7.040 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.956 7.673 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 10 3.752 8.012 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.068 8.224 -4.364 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.469 6.553 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.570 7.576 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.526 10.124 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.952 9.553 -6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.789 9.854 -4.858 1.00 0.00 H new ATOM 175 N SER A 11 1.650 5.046 -6.760 1.00 0.00 N ATOM 176 CA SER A 11 0.631 4.386 -7.566 1.00 0.00 C ATOM 177 C SER A 11 0.861 2.880 -7.583 1.00 0.00 C ATOM 178 O SER A 11 0.112 2.131 -8.208 1.00 0.00 O ATOM 179 CB SER A 11 0.643 4.934 -8.994 1.00 0.00 C ATOM 180 OG SER A 11 1.902 4.726 -9.610 1.00 0.00 O ATOM 0 H SER A 11 2.394 5.488 -7.300 1.00 0.00 H new ATOM 0 HA SER A 11 -0.344 4.587 -7.121 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.137 4.448 -9.580 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.413 5.999 -8.980 1.00 0.00 H new ATOM 0 HG SER A 11 1.883 5.084 -10.522 1.00 0.00 H new ATOM 186 N ARG A 12 1.908 2.447 -6.886 1.00 0.00 N ATOM 187 CA ARG A 12 2.250 1.033 -6.813 1.00 0.00 C ATOM 188 C ARG A 12 1.877 0.453 -5.453 1.00 0.00 C ATOM 189 O ARG A 12 2.335 -0.629 -5.083 1.00 0.00 O ATOM 190 CB ARG A 12 3.747 0.839 -7.066 1.00 0.00 C ATOM 191 CG ARG A 12 4.236 1.477 -8.355 1.00 0.00 C ATOM 192 CD ARG A 12 5.742 1.328 -8.512 1.00 0.00 C ATOM 193 NE ARG A 12 6.149 -0.073 -8.574 1.00 0.00 N ATOM 194 CZ ARG A 12 7.365 -0.473 -8.930 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.293 0.418 -9.254 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.657 -1.768 -8.962 1.00 0.00 N ATOM 0 H ARG A 12 2.535 3.059 -6.363 1.00 0.00 H new ATOM 0 HA ARG A 12 1.684 0.506 -7.581 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.305 1.258 -6.229 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.967 -0.228 -7.093 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.733 1.016 -9.205 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.971 2.534 -8.363 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.064 1.840 -9.419 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.244 1.815 -7.676 1.00 0.00 H new ATOM 0 HE ARG A 12 5.461 -0.785 -8.330 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.074 1.414 -9.230 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.225 0.107 -9.527 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.947 -2.457 -8.713 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.591 -2.074 -9.236 1.00 0.00 H new ATOM 210 N VAL A 13 1.044 1.178 -4.714 1.00 0.00 N ATOM 211 CA VAL A 13 0.607 0.747 -3.405 1.00 0.00 C ATOM 212 C VAL A 13 -0.255 -0.510 -3.488 1.00 0.00 C ATOM 213 O VAL A 13 0.197 -1.554 -3.960 1.00 0.00 O ATOM 214 CB VAL A 13 -0.168 1.872 -2.700 1.00 0.00 C ATOM 215 CG1 VAL A 13 0.783 2.931 -2.173 1.00 0.00 C ATOM 216 CG2 VAL A 13 -1.198 2.485 -3.635 1.00 0.00 C ATOM 0 H VAL A 13 0.659 2.075 -5.010 1.00 0.00 H new ATOM 0 HA VAL A 13 1.497 0.507 -2.823 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.698 1.440 -1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.213 3.718 -1.678 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.472 2.479 -1.460 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.347 3.358 -3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.735 3.279 -3.115 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.695 2.899 -4.509 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -1.904 1.717 -3.952 1.00 0.00 H new ATOM 226 N ASN A 14 -1.491 -0.404 -3.024 1.00 0.00 N ATOM 227 CA ASN A 14 -2.423 -1.523 -3.038 1.00 0.00 C ATOM 228 C ASN A 14 -1.854 -2.717 -2.276 1.00 0.00 C ATOM 229 O ASN A 14 -2.220 -3.863 -2.538 1.00 0.00 O ATOM 230 CB ASN A 14 -2.751 -1.928 -4.477 1.00 0.00 C ATOM 231 CG ASN A 14 -3.377 -0.795 -5.268 1.00 0.00 C ATOM 232 OD1 ASN A 14 -4.598 -0.640 -5.294 1.00 0.00 O ATOM 233 ND2 ASN A 14 -2.539 0.005 -5.918 1.00 0.00 N ATOM 0 H ASN A 14 -1.875 0.454 -2.629 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.340 -1.203 -2.543 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.839 -2.256 -4.976 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.432 -2.779 -4.466 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.901 0.785 -6.467 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.534 -0.161 -5.868 1.00 0.00 H new ATOM 240 N ARG A 15 -0.963 -2.434 -1.327 1.00 0.00 N ATOM 241 CA ARG A 15 -0.334 -3.474 -0.516 1.00 0.00 C ATOM 242 C ARG A 15 0.531 -4.393 -1.374 1.00 0.00 C ATOM 243 O ARG A 15 1.750 -4.226 -1.442 1.00 0.00 O ATOM 244 CB ARG A 15 -1.395 -4.289 0.231 1.00 0.00 C ATOM 245 CG ARG A 15 -0.814 -5.357 1.142 1.00 0.00 C ATOM 246 CD ARG A 15 -1.903 -6.073 1.925 1.00 0.00 C ATOM 247 NE ARG A 15 -2.907 -6.670 1.047 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.004 -7.279 1.487 1.00 0.00 C ATOM 249 NH1 ARG A 15 -4.238 -7.373 2.790 1.00 0.00 N ATOM 250 NH2 ARG A 15 -4.869 -7.796 0.624 1.00 0.00 N ATOM 0 H ARG A 15 -0.659 -1.487 -1.100 1.00 0.00 H new ATOM 0 HA ARG A 15 0.311 -2.984 0.214 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.009 -3.612 0.825 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.055 -4.763 -0.496 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.256 -6.080 0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.106 -4.901 1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.454 -6.850 2.543 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.386 -5.368 2.601 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.758 -6.616 0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.575 -6.977 3.457 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.080 -7.841 3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.693 -7.727 -0.378 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.710 -8.263 0.963 1.00 0.00 H new ATOM 264 N HIS A 16 -0.101 -5.363 -2.028 1.00 0.00 N ATOM 265 CA HIS A 16 0.617 -6.305 -2.879 1.00 0.00 C ATOM 266 C HIS A 16 0.880 -5.701 -4.256 1.00 0.00 C ATOM 267 O HIS A 16 2.014 -5.349 -4.582 1.00 0.00 O ATOM 268 CB HIS A 16 -0.175 -7.606 -3.023 1.00 0.00 C ATOM 269 CG HIS A 16 -0.332 -8.359 -1.739 1.00 0.00 C ATOM 270 ND1 HIS A 16 -1.532 -8.448 -1.062 1.00 0.00 N ATOM 271 CD2 HIS A 16 0.563 -9.065 -1.009 1.00 0.00 C ATOM 272 CE1 HIS A 16 -1.365 -9.176 0.029 1.00 0.00 C ATOM 273 NE2 HIS A 16 -0.104 -9.561 0.083 1.00 0.00 N ATOM 0 H HIS A 16 -1.108 -5.517 -1.985 1.00 0.00 H new ATOM 0 HA HIS A 16 1.575 -6.524 -2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -1.163 -7.377 -3.423 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.324 -8.246 -3.751 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.607 -9.211 -1.242 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.130 -9.415 0.753 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.309 -10.135 0.818 1.00 0.00 H new ATOM 282 N SER A 17 -0.176 -5.589 -5.058 1.00 0.00 N ATOM 283 CA SER A 17 -0.067 -5.028 -6.402 1.00 0.00 C ATOM 284 C SER A 17 0.902 -5.838 -7.259 1.00 0.00 C ATOM 285 O SER A 17 1.312 -5.399 -8.334 1.00 0.00 O ATOM 286 CB SER A 17 0.387 -3.568 -6.336 1.00 0.00 C ATOM 287 OG SER A 17 0.442 -2.990 -7.628 1.00 0.00 O ATOM 0 H SER A 17 -1.119 -5.880 -4.800 1.00 0.00 H new ATOM 0 HA SER A 17 -1.053 -5.073 -6.864 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.299 -2.999 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.369 -3.511 -5.867 1.00 0.00 H new ATOM 0 HG SER A 17 0.780 -3.651 -8.268 1.00 0.00 H new ATOM 293 N THR A 18 1.261 -7.025 -6.778 1.00 0.00 N ATOM 294 CA THR A 18 2.182 -7.895 -7.501 1.00 0.00 C ATOM 295 C THR A 18 1.434 -9.024 -8.200 1.00 0.00 C ATOM 296 O THR A 18 1.880 -9.536 -9.228 1.00 0.00 O ATOM 297 CB THR A 18 3.241 -8.498 -6.560 1.00 0.00 C ATOM 298 OG1 THR A 18 4.098 -9.384 -7.289 1.00 0.00 O ATOM 299 CG2 THR A 18 2.581 -9.253 -5.414 1.00 0.00 C ATOM 0 H THR A 18 0.928 -7.406 -5.892 1.00 0.00 H new ATOM 0 HA THR A 18 2.682 -7.278 -8.247 1.00 0.00 H new ATOM 0 HB THR A 18 3.832 -7.681 -6.145 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.769 -9.762 -6.683 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.349 -9.670 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 18 1.952 -8.570 -4.843 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.968 -10.060 -5.815 1.00 0.00 H new ATOM 307 N ALA A 19 0.293 -9.410 -7.636 1.00 0.00 N ATOM 308 CA ALA A 19 -0.520 -10.477 -8.205 1.00 0.00 C ATOM 309 C ALA A 19 -1.733 -9.913 -8.936 1.00 0.00 C ATOM 310 O ALA A 19 -2.609 -9.300 -8.325 1.00 0.00 O ATOM 311 CB ALA A 19 -0.959 -11.444 -7.116 1.00 0.00 C ATOM 0 H ALA A 19 -0.089 -8.998 -6.784 1.00 0.00 H new ATOM 0 HA ALA A 19 0.089 -11.017 -8.930 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.566 -12.236 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.080 -11.881 -6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.546 -10.909 -6.370 1.00 0.00 H new ATOM 317 N ILE A 20 -1.779 -10.123 -10.248 1.00 0.00 N ATOM 318 CA ILE A 20 -2.885 -9.635 -11.063 1.00 0.00 C ATOM 319 C ILE A 20 -4.171 -10.395 -10.758 1.00 0.00 C ATOM 320 O ILE A 20 -4.139 -11.571 -10.396 1.00 0.00 O ATOM 321 CB ILE A 20 -2.571 -9.758 -12.567 1.00 0.00 C ATOM 322 CG1 ILE A 20 -2.238 -11.210 -12.924 1.00 0.00 C ATOM 323 CG2 ILE A 20 -1.424 -8.833 -12.944 1.00 0.00 C ATOM 324 CD1 ILE A 20 -2.052 -11.444 -14.408 1.00 0.00 C ATOM 0 H ILE A 20 -1.062 -10.628 -10.769 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.022 -8.583 -10.813 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.452 -9.460 -13.135 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.327 -11.504 -12.402 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.037 -11.857 -12.560 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.213 -8.930 -14.009 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.700 -7.802 -12.721 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.536 -9.103 -12.372 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.819 -12.494 -14.584 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.969 -11.183 -14.935 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.234 -10.824 -14.774 1.00 0.00 H new ATOM 336 N GLY A 21 -5.303 -9.714 -10.909 1.00 0.00 N ATOM 337 CA GLY A 21 -6.587 -10.340 -10.647 1.00 0.00 C ATOM 338 C GLY A 21 -7.083 -10.079 -9.238 1.00 0.00 C ATOM 339 O GLY A 21 -7.404 -8.944 -8.886 1.00 0.00 O ATOM 0 H GLY A 21 -5.354 -8.740 -11.208 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.321 -9.969 -11.362 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.503 -11.415 -10.806 1.00 0.00 H new ATOM 343 N ARG A 22 -7.147 -11.133 -8.431 1.00 0.00 N ATOM 344 CA ARG A 22 -7.608 -11.016 -7.052 1.00 0.00 C ATOM 345 C ARG A 22 -6.620 -10.212 -6.209 1.00 0.00 C ATOM 346 O ARG A 22 -6.801 -8.981 -6.105 1.00 0.00 O ATOM 347 CB ARG A 22 -7.821 -12.405 -6.444 1.00 0.00 C ATOM 348 CG ARG A 22 -6.665 -13.365 -6.682 1.00 0.00 C ATOM 349 CD ARG A 22 -6.958 -14.745 -6.116 1.00 0.00 C ATOM 350 NE ARG A 22 -8.122 -15.361 -6.748 1.00 0.00 N ATOM 351 CZ ARG A 22 -8.355 -16.670 -6.746 1.00 0.00 C ATOM 352 NH1 ARG A 22 -7.509 -17.498 -6.149 1.00 0.00 N ATOM 353 NH2 ARG A 22 -9.436 -17.153 -7.344 1.00 0.00 N ATOM 354 OXT ARG A 22 -5.674 -10.817 -5.661 1.00 0.00 O ATOM 0 H ARG A 22 -6.885 -12.079 -8.709 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.559 -10.484 -7.056 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.979 -12.301 -5.371 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -8.731 -12.837 -6.860 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.471 -13.444 -7.752 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.760 -12.967 -6.222 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.088 -15.386 -6.256 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.127 -14.668 -5.042 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.793 -14.753 -7.217 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.676 -17.131 -5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.691 -18.502 -6.150 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.089 -16.520 -7.806 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.614 -18.157 -7.342 1.00 0.00 H new TER 368 ARG A 22