USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -174:sc=-0.00167 (180deg=-0.0627) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= -0.0103 (180deg=-0.134) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.98!) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 19 THR OG1 : rot -13:sc= 0.349 USER MOD Single : A 21 SER OG : rot 72:sc= 0.991 USER MOD Single : A 22 ASN : amide:sc= -0.407 X(o=-0.41,f=-0.11) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.254) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 13.954 0.111 5.468 1.00 0.00 C HETATM 2 O1 SIN A 0 14.095 0.479 6.623 1.00 0.00 O HETATM 3 O2 SIN A 0 14.647 -0.740 4.935 1.00 0.00 O HETATM 4 C2 SIN A 0 12.854 0.769 4.634 1.00 0.00 C HETATM 5 C3 SIN A 0 13.488 1.689 3.588 1.00 0.00 C HETATM 6 C4 SIN A 0 13.620 3.101 4.164 1.00 0.00 C HETATM 7 O3 SIN A 0 14.561 3.409 4.867 1.00 0.00 O HETATM 0 H32 SIN A 0 14.468 1.309 3.300 1.00 0.00 H new HETATM 0 H31 SIN A 0 12.876 1.708 2.686 1.00 0.00 H new HETATM 0 H22 SIN A 0 12.249 0.006 4.144 1.00 0.00 H new HETATM 0 H21 SIN A 0 12.186 1.340 5.279 1.00 0.00 H new ATOM 12 N ASP A 1 12.704 3.972 3.838 1.00 0.00 N ATOM 13 CA ASP A 1 11.783 4.506 4.879 1.00 0.00 C ATOM 14 C ASP A 1 10.809 5.496 4.237 1.00 0.00 C ATOM 15 O ASP A 1 9.639 5.530 4.561 1.00 0.00 O ATOM 16 CB ASP A 1 12.595 5.219 5.962 1.00 0.00 C ATOM 17 CG ASP A 1 11.655 5.708 7.066 1.00 0.00 C ATOM 18 OD1 ASP A 1 10.831 6.560 6.781 1.00 0.00 O ATOM 19 OD2 ASP A 1 11.776 5.221 8.179 1.00 0.00 O ATOM 0 H2 ASP A 1 13.299 3.225 4.251 1.00 0.00 H new ATOM 0 H3 ASP A 1 12.148 3.577 3.052 1.00 0.00 H new ATOM 0 HA ASP A 1 11.224 3.684 5.327 1.00 0.00 H new ATOM 0 HB2 ASP A 1 13.340 4.541 6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 1 13.136 6.061 5.531 1.00 0.00 H new ATOM 24 N TRP A 2 11.286 6.305 3.332 1.00 0.00 N ATOM 25 CA TRP A 2 10.397 7.295 2.669 1.00 0.00 C ATOM 26 C TRP A 2 9.189 6.581 2.055 1.00 0.00 C ATOM 27 O TRP A 2 8.105 7.123 1.980 1.00 0.00 O ATOM 28 CB TRP A 2 11.166 8.001 1.553 1.00 0.00 C ATOM 29 CG TRP A 2 11.417 7.020 0.461 1.00 0.00 C ATOM 30 CD1 TRP A 2 12.351 6.053 0.508 1.00 0.00 C ATOM 31 CD2 TRP A 2 10.728 6.871 -0.813 1.00 0.00 C ATOM 32 NE1 TRP A 2 12.295 5.320 -0.664 1.00 0.00 N ATOM 33 CE2 TRP A 2 11.307 5.786 -1.511 1.00 0.00 C ATOM 34 CE3 TRP A 2 9.670 7.567 -1.425 1.00 0.00 C ATOM 35 CZ2 TRP A 2 10.850 5.406 -2.775 1.00 0.00 C ATOM 36 CZ3 TRP A 2 9.208 7.188 -2.696 1.00 0.00 C ATOM 37 CH2 TRP A 2 9.797 6.109 -3.369 1.00 0.00 C ATOM 0 H TRP A 2 12.258 6.322 3.023 1.00 0.00 H new ATOM 0 HA TRP A 2 10.059 8.020 3.410 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.594 8.849 1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.109 8.395 1.933 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.033 5.878 1.327 1.00 0.00 H new ATOM 0 HE1 TRP A 2 12.907 4.533 -0.877 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.209 8.399 -0.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.307 4.574 -3.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.396 7.730 -3.157 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.438 5.821 -4.346 1.00 0.00 H new ATOM 48 N LEU A 3 9.382 5.378 1.591 1.00 0.00 N ATOM 49 CA LEU A 3 8.264 4.629 0.952 1.00 0.00 C ATOM 50 C LEU A 3 7.067 4.553 1.898 1.00 0.00 C ATOM 51 O LEU A 3 5.934 4.583 1.471 1.00 0.00 O ATOM 52 CB LEU A 3 8.733 3.217 0.606 1.00 0.00 C ATOM 53 CG LEU A 3 9.413 3.233 -0.762 1.00 0.00 C ATOM 54 CD1 LEU A 3 10.919 3.038 -0.587 1.00 0.00 C ATOM 55 CD2 LEU A 3 8.851 2.102 -1.624 1.00 0.00 C ATOM 0 H LEU A 3 10.271 4.879 1.627 1.00 0.00 H new ATOM 0 HA LEU A 3 7.961 5.150 0.044 1.00 0.00 H new ATOM 0 HB2 LEU A 3 9.426 2.855 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.885 2.532 0.596 1.00 0.00 H new ATOM 0 HG LEU A 3 9.225 4.190 -1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.403 3.050 -1.563 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.321 3.844 0.027 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.108 2.081 -0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.336 2.113 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.039 1.145 -1.136 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.777 2.240 -1.751 1.00 0.00 H new ATOM 67 N LYS A 4 7.301 4.449 3.174 1.00 0.00 N ATOM 68 CA LYS A 4 6.158 4.369 4.128 1.00 0.00 C ATOM 69 C LYS A 4 5.262 5.596 3.954 1.00 0.00 C ATOM 70 O LYS A 4 4.056 5.518 4.073 1.00 0.00 O ATOM 71 CB LYS A 4 6.689 4.322 5.563 1.00 0.00 C ATOM 72 CG LYS A 4 6.500 2.915 6.134 1.00 0.00 C ATOM 73 CD LYS A 4 7.818 2.144 6.041 1.00 0.00 C ATOM 74 CE LYS A 4 8.045 1.358 7.333 1.00 0.00 C ATOM 75 NZ LYS A 4 8.416 2.297 8.430 1.00 0.00 N ATOM 0 H LYS A 4 8.228 4.416 3.598 1.00 0.00 H new ATOM 0 HA LYS A 4 5.581 3.466 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.744 4.594 5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.163 5.050 6.180 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.173 2.973 7.172 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.720 2.390 5.583 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.794 1.464 5.189 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.644 2.835 5.874 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.142 0.809 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.835 0.621 7.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.920 1.777 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.032 3.045 8.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.555 2.725 8.827 1.00 0.00 H new ATOM 89 N ALA A 5 5.842 6.730 3.674 1.00 0.00 N ATOM 90 CA ALA A 5 5.024 7.960 3.494 1.00 0.00 C ATOM 91 C ALA A 5 4.400 7.963 2.095 1.00 0.00 C ATOM 92 O ALA A 5 3.253 8.323 1.919 1.00 0.00 O ATOM 93 CB ALA A 5 5.917 9.192 3.657 1.00 0.00 C ATOM 0 H ALA A 5 6.848 6.857 3.562 1.00 0.00 H new ATOM 0 HA ALA A 5 4.232 7.981 4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.320 10.094 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 5 6.359 9.192 4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 5 6.709 9.169 2.908 1.00 0.00 H new ATOM 99 N ARG A 6 5.147 7.572 1.098 1.00 0.00 N ATOM 100 CA ARG A 6 4.598 7.562 -0.284 1.00 0.00 C ATOM 101 C ARG A 6 3.758 6.300 -0.506 1.00 0.00 C ATOM 102 O ARG A 6 3.170 6.115 -1.553 1.00 0.00 O ATOM 103 CB ARG A 6 5.751 7.603 -1.295 1.00 0.00 C ATOM 104 CG ARG A 6 6.435 6.233 -1.369 1.00 0.00 C ATOM 105 CD ARG A 6 6.064 5.550 -2.687 1.00 0.00 C ATOM 106 NE ARG A 6 6.606 4.162 -2.698 1.00 0.00 N ATOM 107 CZ ARG A 6 6.444 3.407 -3.749 1.00 0.00 C ATOM 108 NH1 ARG A 6 5.247 3.022 -4.098 1.00 0.00 N ATOM 109 NH2 ARG A 6 7.479 3.039 -4.453 1.00 0.00 N ATOM 0 H ARG A 6 6.114 7.259 1.183 1.00 0.00 H new ATOM 0 HA ARG A 6 3.964 8.437 -0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.373 7.883 -2.278 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.474 8.364 -1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.516 6.350 -1.299 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.126 5.614 -0.526 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.981 5.530 -2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.466 6.115 -3.528 1.00 0.00 H new ATOM 0 HE ARG A 6 7.104 3.802 -1.884 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.438 3.312 -3.549 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.121 2.432 -4.920 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.414 3.342 -4.181 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.353 2.448 -5.275 1.00 0.00 H new ATOM 123 N VAL A 7 3.694 5.432 0.467 1.00 0.00 N ATOM 124 CA VAL A 7 2.892 4.192 0.303 1.00 0.00 C ATOM 125 C VAL A 7 1.466 4.432 0.805 1.00 0.00 C ATOM 126 O VAL A 7 0.505 3.992 0.208 1.00 0.00 O ATOM 127 CB VAL A 7 3.536 3.053 1.100 1.00 0.00 C ATOM 128 CG1 VAL A 7 2.548 1.891 1.231 1.00 0.00 C ATOM 129 CG2 VAL A 7 4.791 2.567 0.371 1.00 0.00 C ATOM 0 H VAL A 7 4.163 5.530 1.367 1.00 0.00 H new ATOM 0 HA VAL A 7 2.861 3.919 -0.752 1.00 0.00 H new ATOM 0 HB VAL A 7 3.804 3.416 2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.010 1.083 1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.652 2.232 1.749 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.278 1.529 0.239 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.250 1.757 0.937 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.519 2.208 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.499 3.390 0.277 1.00 0.00 H new ATOM 139 N GLU A 8 1.324 5.123 1.903 1.00 0.00 N ATOM 140 CA GLU A 8 -0.036 5.385 2.450 1.00 0.00 C ATOM 141 C GLU A 8 -0.844 6.208 1.447 1.00 0.00 C ATOM 142 O GLU A 8 -1.872 5.779 0.963 1.00 0.00 O ATOM 143 CB GLU A 8 0.086 6.159 3.764 1.00 0.00 C ATOM 144 CG GLU A 8 0.914 5.346 4.760 1.00 0.00 C ATOM 145 CD GLU A 8 1.214 6.202 5.992 1.00 0.00 C ATOM 146 OE1 GLU A 8 1.366 7.402 5.833 1.00 0.00 O ATOM 147 OE2 GLU A 8 1.287 5.643 7.074 1.00 0.00 O ATOM 0 H GLU A 8 2.093 5.518 2.445 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.543 4.437 2.630 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.557 7.126 3.587 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.904 6.358 4.175 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.371 4.447 5.052 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.844 5.020 4.295 1.00 0.00 H new ATOM 154 N GLN A 9 -0.390 7.389 1.134 1.00 0.00 N ATOM 155 CA GLN A 9 -1.135 8.240 0.164 1.00 0.00 C ATOM 156 C GLN A 9 -1.481 7.418 -1.078 1.00 0.00 C ATOM 157 O GLN A 9 -2.435 7.700 -1.775 1.00 0.00 O ATOM 158 CB GLN A 9 -0.269 9.435 -0.240 1.00 0.00 C ATOM 159 CG GLN A 9 0.939 8.943 -1.040 1.00 0.00 C ATOM 160 CD GLN A 9 1.626 10.134 -1.712 1.00 0.00 C ATOM 161 OE1 GLN A 9 1.381 11.270 -1.357 1.00 0.00 O ATOM 162 NE2 GLN A 9 2.481 9.921 -2.674 1.00 0.00 N ATOM 0 H GLN A 9 0.464 7.802 1.508 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.053 8.598 0.629 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.853 10.136 -0.837 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.064 9.973 0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.640 8.429 -0.382 1.00 0.00 H new ATOM 0 HG3 GLN A 9 0.621 8.221 -1.792 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.686 8.967 -2.972 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.944 10.708 -3.128 1.00 0.00 H new ATOM 171 N GLU A 10 -0.711 6.406 -1.365 1.00 0.00 N ATOM 172 CA GLU A 10 -0.992 5.572 -2.563 1.00 0.00 C ATOM 173 C GLU A 10 -2.282 4.775 -2.350 1.00 0.00 C ATOM 174 O GLU A 10 -3.257 4.955 -3.052 1.00 0.00 O ATOM 175 CB GLU A 10 0.172 4.607 -2.794 1.00 0.00 C ATOM 176 CG GLU A 10 1.018 5.100 -3.970 1.00 0.00 C ATOM 177 CD GLU A 10 0.149 5.178 -5.226 1.00 0.00 C ATOM 178 OE1 GLU A 10 -0.384 4.153 -5.618 1.00 0.00 O ATOM 179 OE2 GLU A 10 0.031 6.261 -5.775 1.00 0.00 O ATOM 0 H GLU A 10 0.102 6.121 -0.819 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.110 6.219 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.785 4.538 -1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.207 3.606 -2.999 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.438 6.080 -3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.857 4.424 -4.137 1.00 0.00 H new ATOM 186 N LEU A 11 -2.291 3.889 -1.393 1.00 0.00 N ATOM 187 CA LEU A 11 -3.510 3.072 -1.140 1.00 0.00 C ATOM 188 C LEU A 11 -4.663 3.973 -0.688 1.00 0.00 C ATOM 189 O LEU A 11 -5.803 3.555 -0.634 1.00 0.00 O ATOM 190 CB LEU A 11 -3.212 2.040 -0.051 1.00 0.00 C ATOM 191 CG LEU A 11 -1.929 1.285 -0.403 1.00 0.00 C ATOM 192 CD1 LEU A 11 -1.016 1.230 0.822 1.00 0.00 C ATOM 193 CD2 LEU A 11 -2.280 -0.139 -0.842 1.00 0.00 C ATOM 0 H LEU A 11 -1.504 3.695 -0.774 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.797 2.564 -2.061 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.103 2.535 0.914 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.044 1.342 0.041 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.416 1.800 -1.215 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.102 0.692 0.571 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.766 2.244 1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.528 0.715 1.635 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.366 -0.678 -1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -2.794 -0.654 -0.030 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.930 -0.100 -1.716 1.00 0.00 H new ATOM 205 N GLN A 12 -4.381 5.204 -0.359 1.00 0.00 N ATOM 206 CA GLN A 12 -5.467 6.119 0.091 1.00 0.00 C ATOM 207 C GLN A 12 -6.177 6.716 -1.126 1.00 0.00 C ATOM 208 O GLN A 12 -7.390 6.738 -1.201 1.00 0.00 O ATOM 209 CB GLN A 12 -4.869 7.247 0.934 1.00 0.00 C ATOM 210 CG GLN A 12 -5.971 7.894 1.775 1.00 0.00 C ATOM 211 CD GLN A 12 -5.354 8.922 2.725 1.00 0.00 C ATOM 212 OE1 GLN A 12 -4.155 9.115 2.735 1.00 0.00 O ATOM 213 NE2 GLN A 12 -6.129 9.595 3.531 1.00 0.00 N ATOM 0 H GLN A 12 -3.448 5.615 -0.382 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.185 5.557 0.689 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.085 6.855 1.582 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.405 7.992 0.288 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.702 8.376 1.126 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.503 7.132 2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.136 9.434 3.523 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.728 10.282 4.169 1.00 0.00 H new ATOM 222 N ALA A 13 -5.432 7.204 -2.079 1.00 0.00 N ATOM 223 CA ALA A 13 -6.061 7.802 -3.287 1.00 0.00 C ATOM 224 C ALA A 13 -6.928 6.755 -3.990 1.00 0.00 C ATOM 225 O ALA A 13 -7.891 7.079 -4.656 1.00 0.00 O ATOM 226 CB ALA A 13 -4.964 8.279 -4.237 1.00 0.00 C ATOM 0 H ALA A 13 -4.412 7.214 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.687 8.645 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.418 8.719 -5.125 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.349 9.026 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.342 7.433 -4.529 1.00 0.00 H new ATOM 232 N LEU A 14 -6.595 5.501 -3.850 1.00 0.00 N ATOM 233 CA LEU A 14 -7.402 4.439 -4.514 1.00 0.00 C ATOM 234 C LEU A 14 -8.788 4.372 -3.868 1.00 0.00 C ATOM 235 O LEU A 14 -9.788 4.658 -4.495 1.00 0.00 O ATOM 236 CB LEU A 14 -6.699 3.089 -4.355 1.00 0.00 C ATOM 237 CG LEU A 14 -6.318 2.544 -5.734 1.00 0.00 C ATOM 238 CD1 LEU A 14 -7.574 2.410 -6.597 1.00 0.00 C ATOM 239 CD2 LEU A 14 -5.338 3.505 -6.409 1.00 0.00 C ATOM 0 H LEU A 14 -5.800 5.166 -3.305 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.506 4.672 -5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.807 3.202 -3.738 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.354 2.384 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.850 1.566 -5.620 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.301 2.022 -7.578 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.274 1.725 -6.118 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.043 3.387 -6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.066 3.117 -7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.806 4.483 -6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.442 3.601 -5.796 1.00 0.00 H new ATOM 251 N GLU A 15 -8.855 3.994 -2.620 1.00 0.00 N ATOM 252 CA GLU A 15 -10.178 3.908 -1.939 1.00 0.00 C ATOM 253 C GLU A 15 -10.812 5.299 -1.871 1.00 0.00 C ATOM 254 O GLU A 15 -11.977 5.446 -1.561 1.00 0.00 O ATOM 255 CB GLU A 15 -9.990 3.365 -0.520 1.00 0.00 C ATOM 256 CG GLU A 15 -8.825 4.091 0.157 1.00 0.00 C ATOM 257 CD GLU A 15 -8.936 3.929 1.674 1.00 0.00 C ATOM 258 OE1 GLU A 15 -9.451 2.910 2.105 1.00 0.00 O ATOM 259 OE2 GLU A 15 -8.505 4.826 2.380 1.00 0.00 O ATOM 0 H GLU A 15 -8.052 3.742 -2.044 1.00 0.00 H new ATOM 0 HA GLU A 15 -10.830 3.239 -2.501 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -10.904 3.505 0.058 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.794 2.293 -0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.876 3.685 -0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.838 5.148 -0.109 1.00 0.00 H new ATOM 266 N ALA A 16 -10.053 6.321 -2.158 1.00 0.00 N ATOM 267 CA ALA A 16 -10.613 7.701 -2.109 1.00 0.00 C ATOM 268 C ALA A 16 -11.864 7.779 -2.989 1.00 0.00 C ATOM 269 O ALA A 16 -12.732 8.603 -2.778 1.00 0.00 O ATOM 270 CB ALA A 16 -9.567 8.693 -2.622 1.00 0.00 C ATOM 0 H ALA A 16 -9.070 6.260 -2.424 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.878 7.948 -1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.975 9.703 -2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.677 8.639 -1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.303 8.444 -3.650 1.00 0.00 H new ATOM 276 N ARG A 17 -11.965 6.928 -3.974 1.00 0.00 N ATOM 277 CA ARG A 17 -13.161 6.957 -4.863 1.00 0.00 C ATOM 278 C ARG A 17 -13.146 5.732 -5.779 1.00 0.00 C ATOM 279 O ARG A 17 -13.227 5.846 -6.986 1.00 0.00 O ATOM 280 CB ARG A 17 -13.134 8.229 -5.715 1.00 0.00 C ATOM 281 CG ARG A 17 -11.743 8.406 -6.327 1.00 0.00 C ATOM 282 CD ARG A 17 -11.879 8.844 -7.787 1.00 0.00 C ATOM 283 NE ARG A 17 -11.363 10.233 -7.939 1.00 0.00 N ATOM 284 CZ ARG A 17 -11.972 11.225 -7.347 1.00 0.00 C ATOM 285 NH1 ARG A 17 -13.191 11.072 -6.908 1.00 0.00 N ATOM 286 NH2 ARG A 17 -11.362 12.368 -7.195 1.00 0.00 N ATOM 0 H ARG A 17 -11.272 6.215 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.065 6.946 -4.254 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.884 8.167 -6.503 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -13.386 9.095 -5.103 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.179 9.150 -5.764 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.186 7.471 -6.267 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -11.324 8.165 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.923 8.797 -8.096 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.534 10.409 -8.506 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.668 10.178 -7.027 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.667 11.846 -6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.409 12.487 -7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -11.838 13.143 -6.733 1.00 0.00 H new ATOM 300 N GLY A 18 -13.044 4.559 -5.216 1.00 0.00 N ATOM 301 CA GLY A 18 -13.025 3.329 -6.057 1.00 0.00 C ATOM 302 C GLY A 18 -14.089 2.352 -5.558 1.00 0.00 C ATOM 303 O GLY A 18 -14.735 1.673 -6.332 1.00 0.00 O ATOM 0 H GLY A 18 -12.973 4.399 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.213 3.586 -7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.041 2.863 -6.016 1.00 0.00 H new ATOM 307 N THR A 19 -14.278 2.273 -4.270 1.00 0.00 N ATOM 308 CA THR A 19 -15.301 1.338 -3.723 1.00 0.00 C ATOM 309 C THR A 19 -15.125 -0.042 -4.361 1.00 0.00 C ATOM 310 O THR A 19 -16.042 -0.838 -4.405 1.00 0.00 O ATOM 311 CB THR A 19 -16.700 1.872 -4.038 1.00 0.00 C ATOM 312 OG1 THR A 19 -16.998 1.637 -5.407 1.00 0.00 O ATOM 313 CG2 THR A 19 -16.752 3.374 -3.754 1.00 0.00 C ATOM 0 H THR A 19 -13.768 2.815 -3.573 1.00 0.00 H new ATOM 0 HA THR A 19 -15.178 1.256 -2.643 1.00 0.00 H new ATOM 0 HB THR A 19 -17.432 1.361 -3.413 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.178 1.387 -5.882 1.00 0.00 H new ATOM 0 HG21 THR A 19 -17.749 3.753 -3.979 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.524 3.554 -2.703 1.00 0.00 H new ATOM 0 HG23 THR A 19 -16.020 3.888 -4.377 1.00 0.00 H new ATOM 321 N ASP A 20 -13.951 -0.335 -4.854 1.00 0.00 N ATOM 322 CA ASP A 20 -13.719 -1.665 -5.485 1.00 0.00 C ATOM 323 C ASP A 20 -12.307 -2.146 -5.154 1.00 0.00 C ATOM 324 O ASP A 20 -11.567 -2.577 -6.015 1.00 0.00 O ATOM 325 CB ASP A 20 -13.875 -1.549 -7.002 1.00 0.00 C ATOM 326 CG ASP A 20 -14.452 -2.853 -7.556 1.00 0.00 C ATOM 327 OD1 ASP A 20 -13.702 -3.810 -7.663 1.00 0.00 O ATOM 328 OD2 ASP A 20 -15.632 -2.873 -7.862 1.00 0.00 O ATOM 0 H ASP A 20 -13.144 0.289 -4.847 1.00 0.00 H new ATOM 0 HA ASP A 20 -14.447 -2.379 -5.101 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -14.532 -0.715 -7.248 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.909 -1.341 -7.463 1.00 0.00 H new ATOM 333 N SER A 21 -11.931 -2.076 -3.909 1.00 0.00 N ATOM 334 CA SER A 21 -10.570 -2.527 -3.511 1.00 0.00 C ATOM 335 C SER A 21 -10.345 -2.213 -2.031 1.00 0.00 C ATOM 336 O SER A 21 -9.248 -1.898 -1.614 1.00 0.00 O ATOM 337 CB SER A 21 -9.524 -1.799 -4.356 1.00 0.00 C ATOM 338 OG SER A 21 -8.996 -0.705 -3.616 1.00 0.00 O ATOM 0 H SER A 21 -12.510 -1.724 -3.147 1.00 0.00 H new ATOM 0 HA SER A 21 -10.479 -3.601 -3.672 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.723 -2.485 -4.633 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.973 -1.442 -5.283 1.00 0.00 H new ATOM 0 HG SER A 21 -8.421 -1.043 -2.898 1.00 0.00 H new ATOM 344 N ASN A 22 -11.375 -2.296 -1.234 1.00 0.00 N ATOM 345 CA ASN A 22 -11.216 -2.003 0.218 1.00 0.00 C ATOM 346 C ASN A 22 -10.864 -3.293 0.956 1.00 0.00 C ATOM 347 O ASN A 22 -11.001 -3.394 2.159 1.00 0.00 O ATOM 348 CB ASN A 22 -12.523 -1.432 0.772 1.00 0.00 C ATOM 349 CG ASN A 22 -12.232 -0.637 2.045 1.00 0.00 C ATOM 350 OD1 ASN A 22 -11.938 0.541 1.986 1.00 0.00 O ATOM 351 ND2 ASN A 22 -12.301 -1.234 3.203 1.00 0.00 N ATOM 0 H ASN A 22 -12.318 -2.554 -1.525 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.418 -1.274 0.359 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.995 -0.789 0.029 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.223 -2.239 0.987 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -12.108 -0.712 4.058 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -12.548 -2.222 3.253 1.00 0.00 H new ATOM 358 N ALA A 23 -10.412 -4.278 0.237 1.00 0.00 N ATOM 359 CA ALA A 23 -10.046 -5.568 0.877 1.00 0.00 C ATOM 360 C ALA A 23 -8.587 -5.905 0.553 1.00 0.00 C ATOM 361 O ALA A 23 -7.857 -6.409 1.383 1.00 0.00 O ATOM 362 CB ALA A 23 -10.955 -6.673 0.339 1.00 0.00 C ATOM 0 H ALA A 23 -10.279 -4.245 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.167 -5.487 1.957 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.690 -7.622 0.806 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.993 -6.433 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.831 -6.753 -0.741 1.00 0.00 H new ATOM 368 N GLU A 24 -8.160 -5.633 -0.651 1.00 0.00 N ATOM 369 CA GLU A 24 -6.756 -5.937 -1.036 1.00 0.00 C ATOM 370 C GLU A 24 -5.793 -5.026 -0.268 1.00 0.00 C ATOM 371 O GLU A 24 -4.590 -5.173 -0.352 1.00 0.00 O ATOM 372 CB GLU A 24 -6.586 -5.708 -2.540 1.00 0.00 C ATOM 373 CG GLU A 24 -6.730 -4.216 -2.850 1.00 0.00 C ATOM 374 CD GLU A 24 -6.204 -3.934 -4.258 1.00 0.00 C ATOM 375 OE1 GLU A 24 -6.965 -4.100 -5.198 1.00 0.00 O ATOM 376 OE2 GLU A 24 -5.050 -3.555 -4.374 1.00 0.00 O ATOM 0 H GLU A 24 -8.728 -5.211 -1.386 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.532 -6.976 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.609 -6.065 -2.865 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.333 -6.279 -3.092 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.776 -3.917 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.177 -3.627 -2.119 1.00 0.00 H new ATOM 383 N LEU A 25 -6.306 -4.085 0.478 1.00 0.00 N ATOM 384 CA LEU A 25 -5.410 -3.172 1.244 1.00 0.00 C ATOM 385 C LEU A 25 -4.571 -3.984 2.234 1.00 0.00 C ATOM 386 O LEU A 25 -3.373 -3.810 2.336 1.00 0.00 O ATOM 387 CB LEU A 25 -6.254 -2.152 2.011 1.00 0.00 C ATOM 388 CG LEU A 25 -6.838 -1.133 1.032 1.00 0.00 C ATOM 389 CD1 LEU A 25 -8.326 -0.938 1.325 1.00 0.00 C ATOM 390 CD2 LEU A 25 -6.109 0.203 1.192 1.00 0.00 C ATOM 0 H LEU A 25 -7.305 -3.909 0.590 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.749 -2.652 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.057 -2.658 2.547 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.642 -1.646 2.757 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.713 -1.497 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.742 -0.212 0.627 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.847 -1.889 1.212 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.451 -0.574 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.525 0.930 0.494 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.234 0.566 2.212 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.048 0.066 0.984 1.00 0.00 H new ATOM 402 N ARG A 26 -5.191 -4.868 2.968 1.00 0.00 N ATOM 403 CA ARG A 26 -4.427 -5.686 3.952 1.00 0.00 C ATOM 404 C ARG A 26 -3.436 -6.587 3.212 1.00 0.00 C ATOM 405 O ARG A 26 -2.323 -6.795 3.653 1.00 0.00 O ATOM 406 CB ARG A 26 -5.399 -6.549 4.760 1.00 0.00 C ATOM 407 CG ARG A 26 -5.177 -6.309 6.254 1.00 0.00 C ATOM 408 CD ARG A 26 -5.831 -4.987 6.662 1.00 0.00 C ATOM 409 NE ARG A 26 -4.790 -3.924 6.745 1.00 0.00 N ATOM 410 CZ ARG A 26 -5.106 -2.681 6.502 1.00 0.00 C ATOM 411 NH1 ARG A 26 -5.860 -2.387 5.479 1.00 0.00 N ATOM 412 NH2 ARG A 26 -4.669 -1.731 7.283 1.00 0.00 N ATOM 0 H ARG A 26 -6.192 -5.059 2.929 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.880 -5.026 4.625 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.427 -6.306 4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.248 -7.602 4.524 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.601 -7.130 6.832 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.110 -6.282 6.474 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.595 -4.707 5.936 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.331 -5.098 7.624 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.831 -4.168 6.992 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.203 -3.129 4.868 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.107 -1.416 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.080 -1.960 8.084 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.916 -0.760 7.092 1.00 0.00 H new ATOM 426 N ALA A 27 -3.831 -7.125 2.090 1.00 0.00 N ATOM 427 CA ALA A 27 -2.913 -8.011 1.325 1.00 0.00 C ATOM 428 C ALA A 27 -1.789 -7.176 0.707 1.00 0.00 C ATOM 429 O ALA A 27 -0.838 -7.703 0.165 1.00 0.00 O ATOM 430 CB ALA A 27 -3.694 -8.716 0.214 1.00 0.00 C ATOM 0 H ALA A 27 -4.751 -6.988 1.671 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.484 -8.754 1.997 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.022 -9.365 -0.347 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.493 -9.313 0.653 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.124 -7.972 -0.457 1.00 0.00 H new ATOM 436 N MET A 28 -1.891 -5.877 0.781 1.00 0.00 N ATOM 437 CA MET A 28 -0.829 -5.012 0.196 1.00 0.00 C ATOM 438 C MET A 28 0.434 -5.098 1.056 1.00 0.00 C ATOM 439 O MET A 28 1.540 -5.019 0.560 1.00 0.00 O ATOM 440 CB MET A 28 -1.321 -3.563 0.156 1.00 0.00 C ATOM 441 CG MET A 28 -0.338 -2.709 -0.646 1.00 0.00 C ATOM 442 SD MET A 28 -0.529 -3.066 -2.410 1.00 0.00 S ATOM 443 CE MET A 28 1.147 -2.607 -2.916 1.00 0.00 C ATOM 0 H MET A 28 -2.664 -5.378 1.221 1.00 0.00 H new ATOM 0 HA MET A 28 -0.601 -5.349 -0.815 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.311 -3.517 -0.297 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.415 -3.172 1.169 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.520 -1.651 -0.456 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.684 -2.918 -0.330 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.255 -2.752 -3.991 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.327 -1.560 -2.671 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.870 -3.232 -2.391 1.00 0.00 H new ATOM 453 N GLU A 29 0.278 -5.259 2.341 1.00 0.00 N ATOM 454 CA GLU A 29 1.469 -5.348 3.234 1.00 0.00 C ATOM 455 C GLU A 29 2.418 -6.433 2.718 1.00 0.00 C ATOM 456 O GLU A 29 3.623 -6.316 2.820 1.00 0.00 O ATOM 457 CB GLU A 29 1.015 -5.703 4.651 1.00 0.00 C ATOM 458 CG GLU A 29 0.444 -7.122 4.663 1.00 0.00 C ATOM 459 CD GLU A 29 -0.515 -7.279 5.844 1.00 0.00 C ATOM 460 OE1 GLU A 29 -1.013 -6.271 6.316 1.00 0.00 O ATOM 461 OE2 GLU A 29 -0.735 -8.406 6.257 1.00 0.00 O ATOM 0 H GLU A 29 -0.624 -5.333 2.812 1.00 0.00 H new ATOM 0 HA GLU A 29 1.987 -4.389 3.244 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.855 -5.632 5.342 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.261 -4.993 4.991 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.079 -7.322 3.728 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.252 -7.849 4.739 1.00 0.00 H new ATOM 468 N ALA A 30 1.884 -7.491 2.171 1.00 0.00 N ATOM 469 CA ALA A 30 2.752 -8.583 1.656 1.00 0.00 C ATOM 470 C ALA A 30 3.721 -8.026 0.611 1.00 0.00 C ATOM 471 O ALA A 30 4.924 -8.131 0.748 1.00 0.00 O ATOM 472 CB ALA A 30 1.874 -9.660 1.019 1.00 0.00 C ATOM 0 H ALA A 30 0.882 -7.645 2.059 1.00 0.00 H new ATOM 0 HA ALA A 30 3.325 -9.013 2.478 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.503 -10.465 0.639 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.187 -10.058 1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.304 -9.226 0.197 1.00 0.00 H new ATOM 478 N LYS A 31 3.208 -7.438 -0.435 1.00 0.00 N ATOM 479 CA LYS A 31 4.099 -6.879 -1.490 1.00 0.00 C ATOM 480 C LYS A 31 5.021 -5.822 -0.878 1.00 0.00 C ATOM 481 O LYS A 31 6.071 -5.518 -1.408 1.00 0.00 O ATOM 482 CB LYS A 31 3.250 -6.238 -2.589 1.00 0.00 C ATOM 483 CG LYS A 31 2.973 -7.268 -3.686 1.00 0.00 C ATOM 484 CD LYS A 31 1.625 -6.966 -4.343 1.00 0.00 C ATOM 485 CE LYS A 31 1.841 -6.639 -5.822 1.00 0.00 C ATOM 486 NZ LYS A 31 0.916 -5.545 -6.229 1.00 0.00 N ATOM 0 H LYS A 31 2.209 -7.321 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 31 4.701 -7.682 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.311 -5.874 -2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.769 -5.376 -3.008 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.767 -7.242 -4.432 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.966 -8.272 -3.263 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.959 -7.823 -4.242 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.143 -6.127 -3.841 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.875 -6.338 -5.992 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.663 -7.525 -6.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.063 -5.322 -7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.068 -5.849 -6.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.106 -4.698 -5.656 1.00 0.00 H new ATOM 500 N LEU A 32 4.634 -5.257 0.232 1.00 0.00 N ATOM 501 CA LEU A 32 5.483 -4.217 0.876 1.00 0.00 C ATOM 502 C LEU A 32 6.860 -4.801 1.202 1.00 0.00 C ATOM 503 O LEU A 32 7.853 -4.453 0.594 1.00 0.00 O ATOM 504 CB LEU A 32 4.813 -3.743 2.167 1.00 0.00 C ATOM 505 CG LEU A 32 5.395 -2.390 2.577 1.00 0.00 C ATOM 506 CD1 LEU A 32 4.484 -1.270 2.073 1.00 0.00 C ATOM 507 CD2 LEU A 32 5.494 -2.321 4.102 1.00 0.00 C ATOM 0 H LEU A 32 3.765 -5.471 0.721 1.00 0.00 H new ATOM 0 HA LEU A 32 5.602 -3.375 0.194 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.736 -3.658 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.970 -4.474 2.960 1.00 0.00 H new ATOM 0 HG LEU A 32 6.388 -2.273 2.142 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.898 -0.305 2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.412 -1.320 0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.491 -1.385 2.508 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.909 -1.357 4.396 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.501 -2.437 4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.143 -3.120 4.461 1.00 0.00 H new ATOM 519 N LYS A 33 6.928 -5.682 2.162 1.00 0.00 N ATOM 520 CA LYS A 33 8.239 -6.282 2.534 1.00 0.00 C ATOM 521 C LYS A 33 8.838 -7.013 1.329 1.00 0.00 C ATOM 522 O LYS A 33 10.002 -7.362 1.321 1.00 0.00 O ATOM 523 CB LYS A 33 8.036 -7.274 3.681 1.00 0.00 C ATOM 524 CG LYS A 33 9.276 -7.279 4.576 1.00 0.00 C ATOM 525 CD LYS A 33 8.884 -7.714 5.990 1.00 0.00 C ATOM 526 CE LYS A 33 9.382 -9.139 6.243 1.00 0.00 C ATOM 527 NZ LYS A 33 8.775 -10.063 5.244 1.00 0.00 N ATOM 0 H LYS A 33 6.130 -6.012 2.705 1.00 0.00 H new ATOM 0 HA LYS A 33 8.920 -5.491 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.156 -6.999 4.262 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.857 -8.273 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.027 -7.957 4.171 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.724 -6.285 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.313 -7.032 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.801 -7.669 6.109 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.469 -9.173 6.172 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.118 -9.454 7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.841 -11.041 5.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.776 -9.813 5.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.284 -9.981 4.341 1.00 0.00 H new ATOM 541 N ALA A 34 8.055 -7.250 0.313 1.00 0.00 N ATOM 542 CA ALA A 34 8.586 -7.961 -0.884 1.00 0.00 C ATOM 543 C ALA A 34 9.532 -7.038 -1.657 1.00 0.00 C ATOM 544 O ALA A 34 10.521 -7.473 -2.213 1.00 0.00 O ATOM 545 CB ALA A 34 7.425 -8.373 -1.791 1.00 0.00 C ATOM 0 H ALA A 34 7.072 -6.983 0.260 1.00 0.00 H new ATOM 0 HA ALA A 34 9.131 -8.848 -0.562 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.814 -8.893 -2.666 1.00 0.00 H new ATOM 0 HB2 ALA A 34 6.753 -9.035 -1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.879 -7.485 -2.109 1.00 0.00 H new ATOM 551 N GLU A 35 9.236 -5.768 -1.700 1.00 0.00 N ATOM 552 CA GLU A 35 10.117 -4.823 -2.442 1.00 0.00 C ATOM 553 C GLU A 35 11.253 -4.350 -1.532 1.00 0.00 C ATOM 554 O GLU A 35 12.413 -4.423 -1.884 1.00 0.00 O ATOM 555 CB GLU A 35 9.298 -3.616 -2.904 1.00 0.00 C ATOM 556 CG GLU A 35 8.612 -3.940 -4.233 1.00 0.00 C ATOM 557 CD GLU A 35 9.627 -3.833 -5.372 1.00 0.00 C ATOM 558 OE1 GLU A 35 10.773 -3.522 -5.092 1.00 0.00 O ATOM 559 OE2 GLU A 35 9.241 -4.063 -6.506 1.00 0.00 O ATOM 0 H GLU A 35 8.423 -5.344 -1.254 1.00 0.00 H new ATOM 0 HA GLU A 35 10.539 -5.331 -3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.552 -3.360 -2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.946 -2.747 -3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.190 -4.945 -4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 35 7.784 -3.252 -4.404 1.00 0.00 H new ATOM 566 N ILE A 36 10.930 -3.859 -0.366 1.00 0.00 N ATOM 567 CA ILE A 36 11.994 -3.377 0.561 1.00 0.00 C ATOM 568 C ILE A 36 13.067 -4.456 0.720 1.00 0.00 C ATOM 569 O ILE A 36 14.189 -4.177 1.095 1.00 0.00 O ATOM 570 CB ILE A 36 11.378 -3.061 1.926 1.00 0.00 C ATOM 571 CG1 ILE A 36 10.555 -1.774 1.828 1.00 0.00 C ATOM 572 CG2 ILE A 36 12.491 -2.875 2.960 1.00 0.00 C ATOM 573 CD1 ILE A 36 9.174 -2.003 2.446 1.00 0.00 C ATOM 0 H ILE A 36 9.976 -3.771 -0.016 1.00 0.00 H new ATOM 0 HA ILE A 36 12.449 -2.475 0.151 1.00 0.00 H new ATOM 0 HB ILE A 36 10.733 -3.885 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 36 11.067 -0.962 2.345 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.453 -1.473 0.785 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.051 -2.650 3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.078 -3.790 3.031 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.137 -2.052 2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 36 8.588 -1.087 2.376 1.00 0.00 H new ATOM 0 HD12 ILE A 36 8.663 -2.802 1.909 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.286 -2.283 3.493 1.00 0.00 H new ATOM 585 N GLN A 37 12.736 -5.687 0.439 1.00 0.00 N ATOM 586 CA GLN A 37 13.742 -6.776 0.577 1.00 0.00 C ATOM 587 C GLN A 37 14.978 -6.433 -0.257 1.00 0.00 C ATOM 588 O GLN A 37 16.000 -6.032 0.263 1.00 0.00 O ATOM 589 CB GLN A 37 13.140 -8.094 0.083 1.00 0.00 C ATOM 590 CG GLN A 37 14.248 -9.137 -0.079 1.00 0.00 C ATOM 591 CD GLN A 37 13.628 -10.496 -0.411 1.00 0.00 C ATOM 592 OE1 GLN A 37 13.049 -11.138 0.442 1.00 0.00 O ATOM 593 NE2 GLN A 37 13.727 -10.965 -1.626 1.00 0.00 N ATOM 0 H GLN A 37 11.814 -5.984 0.120 1.00 0.00 H new ATOM 0 HA GLN A 37 14.027 -6.879 1.624 1.00 0.00 H new ATOM 0 HB2 GLN A 37 12.391 -8.451 0.790 1.00 0.00 H new ATOM 0 HB3 GLN A 37 12.631 -7.939 -0.868 1.00 0.00 H new ATOM 0 HG2 GLN A 37 14.933 -8.835 -0.871 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.833 -9.207 0.838 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.213 -10.426 -2.343 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.318 -11.870 -1.858 1.00 0.00 H new ATOM 602 N LYS A 38 14.891 -6.590 -1.549 1.00 0.00 N ATOM 603 CA LYS A 38 16.054 -6.278 -2.419 1.00 0.00 C ATOM 604 C LYS A 38 16.147 -4.764 -2.628 1.00 0.00 C ATOM 605 O LYS A 38 16.699 -4.308 -3.609 1.00 0.00 O ATOM 606 CB LYS A 38 15.880 -6.972 -3.771 1.00 0.00 C ATOM 607 CG LYS A 38 14.555 -6.538 -4.400 1.00 0.00 C ATOM 608 CD LYS A 38 13.741 -7.776 -4.781 1.00 0.00 C ATOM 609 CE LYS A 38 13.993 -8.123 -6.249 1.00 0.00 C ATOM 610 NZ LYS A 38 13.067 -7.336 -7.111 1.00 0.00 N ATOM 0 H LYS A 38 14.060 -6.922 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 38 16.968 -6.633 -1.944 1.00 0.00 H new ATOM 0 HB2 LYS A 38 16.709 -6.718 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 38 15.896 -8.054 -3.641 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.992 -5.921 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 38 14.742 -5.927 -5.283 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.019 -8.616 -4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 38 12.679 -7.590 -4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 38 15.028 -7.904 -6.513 1.00 0.00 H new ATOM 0 HE3 LYS A 38 13.841 -9.190 -6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.238 -7.571 -8.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.083 -7.566 -6.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.233 -6.320 -6.962 1.00 0.00 H new HETATM 624 N NH2 A 39 15.610 -3.962 -1.750 1.00 0.00 N TER 627 NH2 A 39