USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 THR OG1 : rot -35:sc= 0.362 USER MOD Set 1.2: A 20 HIS : no HD1:sc= -0.918 X(o=-0.56,f=-0.97) USER MOD Set 2.1: A 14 SER OG : rot 180:sc= 0.354 USER MOD Set 2.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 160:sc= -0.0367 (180deg=-0.348) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0.95 (180deg=0.911) USER MOD Single : A 12 ASN : amide:sc= -0.495 K(o=-0.5,f=-1.8!) USER MOD Single : A 17 THR OG1 : rot -160:sc= -0.165 USER MOD Single : A 19 SER OG : rot -26:sc= 0.627 USER MOD Single : A 23 ASN : amide:sc= -0.778 K(o=-0.78,f=-14!) USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0587) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 99:sc= 0.656 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 148:sc= 0.83 (180deg=0.553) USER MOD Single : A 44 HIS : no HD1:sc= -0.914 X(o=-0.91,f=-0.58) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 5.828 23.343 -2.604 1.00 0.00 N ATOM 45 CA ILE A 4 6.797 24.217 -3.248 1.00 0.00 C ATOM 46 C ILE A 4 7.224 23.618 -4.585 1.00 0.00 C ATOM 47 O ILE A 4 7.574 24.346 -5.501 1.00 0.00 O ATOM 48 CB ILE A 4 8.039 24.401 -2.350 1.00 0.00 C ATOM 49 CG1 ILE A 4 8.169 23.251 -1.333 1.00 0.00 C ATOM 50 CG2 ILE A 4 7.944 25.746 -1.622 1.00 0.00 C ATOM 51 CD1 ILE A 4 9.574 23.243 -0.723 1.00 0.00 C ATOM 0 HA ILE A 4 6.332 25.189 -3.413 1.00 0.00 H new ATOM 0 HB ILE A 4 8.929 24.387 -2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.423 23.365 -0.546 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.972 22.298 -1.823 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.820 25.879 -0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.900 26.553 -2.353 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.044 25.764 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.655 22.426 -0.006 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.313 23.107 -1.513 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.756 24.191 -0.216 1.00 0.00 H new ATOM 63 N LYS A 5 7.201 22.286 -4.681 1.00 0.00 N ATOM 64 CA LYS A 5 7.606 21.585 -5.883 1.00 0.00 C ATOM 65 C LYS A 5 6.761 22.025 -7.077 1.00 0.00 C ATOM 66 O LYS A 5 7.280 22.611 -8.022 1.00 0.00 O ATOM 67 CB LYS A 5 7.467 20.079 -5.647 1.00 0.00 C ATOM 68 CG LYS A 5 8.467 19.633 -4.570 1.00 0.00 C ATOM 69 CD LYS A 5 8.440 18.103 -4.426 1.00 0.00 C ATOM 70 CE LYS A 5 9.271 17.443 -5.536 1.00 0.00 C ATOM 71 NZ LYS A 5 10.714 17.704 -5.360 1.00 0.00 N ATOM 0 H LYS A 5 6.900 21.672 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 5 8.645 21.824 -6.110 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.450 19.842 -5.334 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.650 19.537 -6.575 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.471 19.963 -4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 5 8.219 20.100 -3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 5 8.833 17.817 -3.450 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.411 17.746 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 5 9.092 16.368 -5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 5 8.948 17.819 -6.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 11.262 16.998 -5.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 10.940 18.656 -5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.957 17.643 -4.351 1.00 0.00 H new ATOM 85 N ASP A 6 5.462 21.732 -7.030 1.00 0.00 N ATOM 86 CA ASP A 6 4.547 22.083 -8.109 1.00 0.00 C ATOM 87 C ASP A 6 4.545 23.592 -8.343 1.00 0.00 C ATOM 88 O ASP A 6 4.597 24.035 -9.489 1.00 0.00 O ATOM 89 CB ASP A 6 3.141 21.581 -7.769 1.00 0.00 C ATOM 90 CG ASP A 6 2.984 20.102 -8.113 1.00 0.00 C ATOM 91 OD1 ASP A 6 4.027 19.415 -8.200 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.819 19.686 -8.286 1.00 0.00 O ATOM 0 H ASP A 6 5.019 21.249 -6.248 1.00 0.00 H new ATOM 0 HA ASP A 6 4.879 21.605 -9.031 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.945 21.733 -6.708 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.401 22.165 -8.317 1.00 0.00 H new ATOM 97 N VAL A 7 4.487 24.383 -7.266 1.00 0.00 N ATOM 98 CA VAL A 7 4.489 25.836 -7.381 1.00 0.00 C ATOM 99 C VAL A 7 5.732 26.290 -8.151 1.00 0.00 C ATOM 100 O VAL A 7 5.641 27.134 -9.040 1.00 0.00 O ATOM 101 CB VAL A 7 4.441 26.464 -5.976 1.00 0.00 C ATOM 102 CG1 VAL A 7 4.684 27.975 -6.064 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.066 26.212 -5.350 1.00 0.00 C ATOM 0 H VAL A 7 4.438 24.037 -6.308 1.00 0.00 H new ATOM 0 HA VAL A 7 3.609 26.166 -7.933 1.00 0.00 H new ATOM 0 HB VAL A 7 5.218 26.011 -5.360 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.648 28.408 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.663 28.161 -6.505 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.914 28.432 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.032 26.657 -4.355 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.294 26.661 -5.975 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.892 25.139 -5.274 1.00 0.00 H new ATOM 113 N ALA A 8 6.896 25.723 -7.806 1.00 0.00 N ATOM 114 CA ALA A 8 8.149 26.070 -8.455 1.00 0.00 C ATOM 115 C ALA A 8 8.107 25.687 -9.932 1.00 0.00 C ATOM 116 O ALA A 8 8.506 26.479 -10.776 1.00 0.00 O ATOM 117 CB ALA A 8 9.305 25.374 -7.744 1.00 0.00 C ATOM 0 H ALA A 8 6.986 25.018 -7.075 1.00 0.00 H new ATOM 0 HA ALA A 8 8.299 27.148 -8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.243 25.636 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.337 25.694 -6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.162 24.294 -7.788 1.00 0.00 H new ATOM 123 N LYS A 9 7.618 24.479 -10.250 1.00 0.00 N ATOM 124 CA LYS A 9 7.510 24.041 -11.638 1.00 0.00 C ATOM 125 C LYS A 9 6.629 25.018 -12.409 1.00 0.00 C ATOM 126 O LYS A 9 6.942 25.375 -13.543 1.00 0.00 O ATOM 127 CB LYS A 9 6.911 22.626 -11.704 1.00 0.00 C ATOM 128 CG LYS A 9 7.924 21.591 -11.201 1.00 0.00 C ATOM 129 CD LYS A 9 7.540 20.188 -11.704 1.00 0.00 C ATOM 130 CE LYS A 9 6.201 19.732 -11.097 1.00 0.00 C ATOM 131 NZ LYS A 9 6.309 19.514 -9.642 1.00 0.00 N ATOM 0 H LYS A 9 7.294 23.796 -9.565 1.00 0.00 H new ATOM 0 HA LYS A 9 8.504 24.018 -12.086 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.005 22.580 -11.100 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.623 22.394 -12.729 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.924 21.850 -11.550 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.954 21.600 -10.111 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.467 20.195 -12.792 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.323 19.477 -11.442 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.436 20.482 -11.297 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.877 18.810 -11.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.377 19.257 -9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 6.984 18.745 -9.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.643 20.386 -9.184 1.00 0.00 H new ATOM 145 N ARG A 10 5.531 25.460 -11.784 1.00 0.00 N ATOM 146 CA ARG A 10 4.635 26.426 -12.392 1.00 0.00 C ATOM 147 C ARG A 10 5.409 27.722 -12.648 1.00 0.00 C ATOM 148 O ARG A 10 5.177 28.402 -13.646 1.00 0.00 O ATOM 149 CB ARG A 10 3.432 26.666 -11.457 1.00 0.00 C ATOM 150 CG ARG A 10 2.143 26.906 -12.264 1.00 0.00 C ATOM 151 CD ARG A 10 1.735 28.379 -12.190 1.00 0.00 C ATOM 152 NE ARG A 10 2.673 29.221 -12.940 1.00 0.00 N ATOM 153 CZ ARG A 10 2.585 30.559 -12.987 1.00 0.00 C ATOM 154 NH1 ARG A 10 1.576 31.192 -12.369 1.00 0.00 N ATOM 155 NH2 ARG A 10 3.508 31.260 -13.655 1.00 0.00 N ATOM 0 H ARG A 10 5.249 25.156 -10.852 1.00 0.00 H new ATOM 0 HA ARG A 10 4.255 26.053 -13.343 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.299 25.805 -10.801 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.630 27.526 -10.818 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.298 26.616 -13.303 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.340 26.280 -11.875 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.729 28.502 -12.591 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.705 28.700 -11.149 1.00 0.00 H new ATOM 0 HE ARG A 10 3.430 28.767 -13.451 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.872 30.656 -11.861 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.513 32.209 -12.407 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.274 30.777 -14.125 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.446 32.277 -13.694 1.00 0.00 H new ATOM 169 N ALA A 11 6.343 28.049 -11.737 1.00 0.00 N ATOM 170 CA ALA A 11 7.180 29.234 -11.864 1.00 0.00 C ATOM 171 C ALA A 11 8.452 28.911 -12.669 1.00 0.00 C ATOM 172 O ALA A 11 9.399 29.695 -12.641 1.00 0.00 O ATOM 173 CB ALA A 11 7.537 29.745 -10.465 1.00 0.00 C ATOM 0 H ALA A 11 6.531 27.497 -10.900 1.00 0.00 H new ATOM 0 HA ALA A 11 6.635 30.010 -12.401 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.164 30.633 -10.551 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.624 29.996 -9.926 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.078 28.970 -9.922 1.00 0.00 H new ATOM 179 N ASN A 12 8.455 27.763 -13.385 1.00 0.00 N ATOM 180 CA ASN A 12 9.560 27.328 -14.241 1.00 0.00 C ATOM 181 C ASN A 12 10.622 26.577 -13.444 1.00 0.00 C ATOM 182 O ASN A 12 10.889 26.887 -12.287 1.00 0.00 O ATOM 183 CB ASN A 12 10.185 28.518 -14.978 1.00 0.00 C ATOM 184 CG ASN A 12 11.033 28.048 -16.158 1.00 0.00 C ATOM 185 OD1 ASN A 12 10.722 27.044 -16.794 1.00 0.00 O ATOM 186 ND2 ASN A 12 12.111 28.776 -16.447 1.00 0.00 N ATOM 0 H ASN A 12 7.672 27.109 -13.377 1.00 0.00 H new ATOM 0 HA ASN A 12 9.148 26.642 -14.981 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.399 29.184 -15.333 1.00 0.00 H new ATOM 0 HB3 ASN A 12 10.802 29.094 -14.288 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.715 28.506 -17.223 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.332 29.603 -15.892 1.00 0.00 H new ATOM 193 N VAL A 13 11.230 25.588 -14.108 1.00 0.00 N ATOM 194 CA VAL A 13 12.298 24.766 -13.542 1.00 0.00 C ATOM 195 C VAL A 13 11.750 23.933 -12.372 1.00 0.00 C ATOM 196 O VAL A 13 10.885 23.086 -12.587 1.00 0.00 O ATOM 197 CB VAL A 13 13.499 25.654 -13.137 1.00 0.00 C ATOM 198 CG1 VAL A 13 14.735 24.776 -12.898 1.00 0.00 C ATOM 199 CG2 VAL A 13 13.813 26.650 -14.258 1.00 0.00 C ATOM 0 H VAL A 13 10.989 25.335 -15.066 1.00 0.00 H new ATOM 0 HA VAL A 13 12.665 24.065 -14.292 1.00 0.00 H new ATOM 0 HB VAL A 13 13.244 26.194 -12.225 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.578 25.405 -12.613 1.00 0.00 H new ATOM 0 HG12 VAL A 13 14.527 24.064 -12.099 1.00 0.00 H new ATOM 0 HG13 VAL A 13 14.979 24.234 -13.812 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.659 27.272 -13.966 1.00 0.00 H new ATOM 0 HG22 VAL A 13 14.060 26.106 -15.170 1.00 0.00 H new ATOM 0 HG23 VAL A 13 12.943 27.282 -14.437 1.00 0.00 H new ATOM 209 N SER A 14 12.245 24.152 -11.142 1.00 0.00 N ATOM 210 CA SER A 14 11.800 23.389 -9.987 1.00 0.00 C ATOM 211 C SER A 14 12.264 24.065 -8.695 1.00 0.00 C ATOM 212 O SER A 14 12.612 25.248 -8.697 1.00 0.00 O ATOM 213 CB SER A 14 12.347 21.955 -10.080 1.00 0.00 C ATOM 214 OG SER A 14 11.647 21.121 -9.180 1.00 0.00 O ATOM 0 H SER A 14 12.954 24.855 -10.933 1.00 0.00 H new ATOM 0 HA SER A 14 10.711 23.351 -9.975 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.240 21.580 -11.098 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.412 21.945 -9.847 1.00 0.00 H new ATOM 0 HG SER A 14 11.996 20.207 -9.242 1.00 0.00 H new ATOM 220 N THR A 15 12.264 23.302 -7.591 1.00 0.00 N ATOM 221 CA THR A 15 12.635 23.806 -6.270 1.00 0.00 C ATOM 222 C THR A 15 14.016 24.465 -6.282 1.00 0.00 C ATOM 223 O THR A 15 14.300 25.295 -5.423 1.00 0.00 O ATOM 224 CB THR A 15 12.608 22.654 -5.261 1.00 0.00 C ATOM 225 OG1 THR A 15 13.406 21.588 -5.732 1.00 0.00 O ATOM 226 CG2 THR A 15 11.175 22.162 -5.076 1.00 0.00 C ATOM 0 H THR A 15 12.005 22.315 -7.595 1.00 0.00 H new ATOM 0 HA THR A 15 11.912 24.569 -5.981 1.00 0.00 H new ATOM 0 HB THR A 15 12.998 23.010 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.387 20.854 -5.083 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.162 21.343 -4.357 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.555 22.979 -4.707 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.784 21.813 -6.032 1.00 0.00 H new ATOM 234 N THR A 16 14.874 24.106 -7.246 1.00 0.00 N ATOM 235 CA THR A 16 16.200 24.697 -7.337 1.00 0.00 C ATOM 236 C THR A 16 16.081 26.224 -7.432 1.00 0.00 C ATOM 237 O THR A 16 16.877 26.942 -6.846 1.00 0.00 O ATOM 238 CB THR A 16 16.954 24.107 -8.542 1.00 0.00 C ATOM 239 OG1 THR A 16 18.312 24.492 -8.488 1.00 0.00 O ATOM 240 CG2 THR A 16 16.340 24.589 -9.858 1.00 0.00 C ATOM 0 H THR A 16 14.668 23.413 -7.966 1.00 0.00 H new ATOM 0 HA THR A 16 16.773 24.461 -6.440 1.00 0.00 H new ATOM 0 HB THR A 16 16.875 23.021 -8.498 1.00 0.00 H new ATOM 0 HG1 THR A 16 18.380 25.400 -8.127 1.00 0.00 H new ATOM 0 HG21 THR A 16 16.890 24.159 -10.695 1.00 0.00 H new ATOM 0 HG22 THR A 16 15.297 24.276 -9.909 1.00 0.00 H new ATOM 0 HG23 THR A 16 16.395 25.676 -9.908 1.00 0.00 H new ATOM 248 N THR A 17 15.078 26.716 -8.167 1.00 0.00 N ATOM 249 CA THR A 17 14.869 28.147 -8.321 1.00 0.00 C ATOM 250 C THR A 17 14.489 28.766 -6.975 1.00 0.00 C ATOM 251 O THR A 17 14.879 29.893 -6.679 1.00 0.00 O ATOM 252 CB THR A 17 13.772 28.379 -9.364 1.00 0.00 C ATOM 253 OG1 THR A 17 14.134 27.734 -10.564 1.00 0.00 O ATOM 254 CG2 THR A 17 13.602 29.877 -9.626 1.00 0.00 C ATOM 0 H THR A 17 14.400 26.137 -8.663 1.00 0.00 H new ATOM 0 HA THR A 17 15.787 28.625 -8.662 1.00 0.00 H new ATOM 0 HB THR A 17 12.831 27.975 -8.991 1.00 0.00 H new ATOM 0 HG1 THR A 17 13.629 28.122 -11.309 1.00 0.00 H new ATOM 0 HG21 THR A 17 12.819 30.030 -10.369 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.325 30.379 -8.699 1.00 0.00 H new ATOM 0 HG23 THR A 17 14.540 30.290 -9.997 1.00 0.00 H new ATOM 262 N VAL A 18 13.733 28.024 -6.158 1.00 0.00 N ATOM 263 CA VAL A 18 13.313 28.506 -4.854 1.00 0.00 C ATOM 264 C VAL A 18 14.523 28.571 -3.923 1.00 0.00 C ATOM 265 O VAL A 18 14.777 29.605 -3.320 1.00 0.00 O ATOM 266 CB VAL A 18 12.222 27.585 -4.285 1.00 0.00 C ATOM 267 CG1 VAL A 18 11.778 28.094 -2.909 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.015 27.568 -5.229 1.00 0.00 C ATOM 0 H VAL A 18 13.403 27.086 -6.385 1.00 0.00 H new ATOM 0 HA VAL A 18 12.894 29.508 -4.946 1.00 0.00 H new ATOM 0 HB VAL A 18 12.625 26.577 -4.188 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.005 27.437 -2.510 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.632 28.102 -2.231 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.382 29.105 -3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.244 26.914 -4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.618 28.578 -5.330 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.324 27.200 -6.207 1.00 0.00 H new ATOM 278 N SER A 19 15.268 27.460 -3.805 1.00 0.00 N ATOM 279 CA SER A 19 16.428 27.398 -2.923 1.00 0.00 C ATOM 280 C SER A 19 17.393 28.545 -3.225 1.00 0.00 C ATOM 281 O SER A 19 17.939 29.142 -2.301 1.00 0.00 O ATOM 282 CB SER A 19 17.124 26.042 -3.076 1.00 0.00 C ATOM 283 OG SER A 19 17.572 25.877 -4.401 1.00 0.00 O ATOM 0 H SER A 19 15.081 26.595 -4.313 1.00 0.00 H new ATOM 0 HA SER A 19 16.096 27.504 -1.890 1.00 0.00 H new ATOM 0 HB2 SER A 19 17.967 25.977 -2.388 1.00 0.00 H new ATOM 0 HB3 SER A 19 16.435 25.239 -2.814 1.00 0.00 H new ATOM 0 HG SER A 19 17.018 26.416 -5.003 1.00 0.00 H new ATOM 289 N HIS A 20 17.592 28.861 -4.517 1.00 0.00 N ATOM 290 CA HIS A 20 18.477 29.951 -4.927 1.00 0.00 C ATOM 291 C HIS A 20 18.082 31.250 -4.226 1.00 0.00 C ATOM 292 O HIS A 20 18.943 32.053 -3.873 1.00 0.00 O ATOM 293 CB HIS A 20 18.402 30.133 -6.445 1.00 0.00 C ATOM 294 CG HIS A 20 18.933 28.948 -7.204 1.00 0.00 C ATOM 295 ND1 HIS A 20 18.861 28.849 -8.588 1.00 0.00 N ATOM 296 CD2 HIS A 20 19.540 27.791 -6.797 1.00 0.00 C ATOM 297 CE1 HIS A 20 19.419 27.666 -8.920 1.00 0.00 C ATOM 298 NE2 HIS A 20 19.854 26.970 -7.870 1.00 0.00 N ATOM 0 H HIS A 20 17.147 28.371 -5.293 1.00 0.00 H new ATOM 0 HA HIS A 20 19.499 29.700 -4.644 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.366 30.308 -6.734 1.00 0.00 H new ATOM 0 HB3 HIS A 20 18.966 31.022 -6.728 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.749 27.547 -5.766 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.505 27.317 -9.938 1.00 0.00 H new ATOM 0 HE2 HIS A 20 20.307 26.056 -7.858 1.00 0.00 H new ATOM 306 N VAL A 21 16.776 31.455 -4.034 1.00 0.00 N ATOM 307 CA VAL A 21 16.264 32.659 -3.392 1.00 0.00 C ATOM 308 C VAL A 21 16.429 32.565 -1.873 1.00 0.00 C ATOM 309 O VAL A 21 16.684 33.577 -1.224 1.00 0.00 O ATOM 310 CB VAL A 21 14.788 32.854 -3.780 1.00 0.00 C ATOM 311 CG1 VAL A 21 14.170 33.978 -2.945 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.691 33.220 -5.259 1.00 0.00 C ATOM 0 H VAL A 21 16.053 30.794 -4.318 1.00 0.00 H new ATOM 0 HA VAL A 21 16.833 33.524 -3.733 1.00 0.00 H new ATOM 0 HB VAL A 21 14.249 31.925 -3.593 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.125 34.108 -3.227 1.00 0.00 H new ATOM 0 HG12 VAL A 21 14.231 33.721 -1.887 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.713 34.906 -3.125 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.645 33.358 -5.532 1.00 0.00 H new ATOM 0 HG22 VAL A 21 15.238 34.145 -5.442 1.00 0.00 H new ATOM 0 HG23 VAL A 21 15.121 32.419 -5.861 1.00 0.00 H new ATOM 322 N ILE A 22 16.285 31.362 -1.300 1.00 0.00 N ATOM 323 CA ILE A 22 16.411 31.188 0.144 1.00 0.00 C ATOM 324 C ILE A 22 17.854 31.447 0.584 1.00 0.00 C ATOM 325 O ILE A 22 18.084 32.214 1.517 1.00 0.00 O ATOM 326 CB ILE A 22 15.981 29.766 0.561 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.574 29.421 0.033 1.00 0.00 C ATOM 328 CG2 ILE A 22 15.994 29.668 2.091 1.00 0.00 C ATOM 329 CD1 ILE A 22 13.570 30.530 0.350 1.00 0.00 C ATOM 0 H ILE A 22 16.083 30.504 -1.814 1.00 0.00 H new ATOM 0 HA ILE A 22 15.755 31.907 0.634 1.00 0.00 H new ATOM 0 HB ILE A 22 16.684 29.054 0.128 1.00 0.00 H new ATOM 0 HG12 ILE A 22 14.617 29.264 -1.045 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.237 28.485 0.478 1.00 0.00 H new ATOM 0 HG21 ILE A 22 15.691 28.666 2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 22 16.999 29.870 2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.301 30.398 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 22 12.589 30.254 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 22 13.509 30.668 1.430 1.00 0.00 H new ATOM 0 HD13 ILE A 22 13.895 31.460 -0.117 1.00 0.00 H new ATOM 341 N ASN A 23 18.822 30.799 -0.079 1.00 0.00 N ATOM 342 CA ASN A 23 20.233 30.929 0.286 1.00 0.00 C ATOM 343 C ASN A 23 20.892 32.127 -0.414 1.00 0.00 C ATOM 344 O ASN A 23 22.027 32.470 -0.090 1.00 0.00 O ATOM 345 CB ASN A 23 20.972 29.621 -0.048 1.00 0.00 C ATOM 346 CG ASN A 23 20.829 29.239 -1.521 1.00 0.00 C ATOM 347 OD1 ASN A 23 20.648 30.096 -2.378 1.00 0.00 O ATOM 348 ND2 ASN A 23 20.913 27.941 -1.812 1.00 0.00 N ATOM 0 H ASN A 23 18.650 30.180 -0.871 1.00 0.00 H new ATOM 0 HA ASN A 23 20.297 31.114 1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.029 29.730 0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.582 28.816 0.574 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.826 27.628 -2.779 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.064 27.260 -1.068 1.00 0.00 H new ATOM 355 N LYS A 24 20.184 32.761 -1.366 1.00 0.00 N ATOM 356 CA LYS A 24 20.706 33.915 -2.101 1.00 0.00 C ATOM 357 C LYS A 24 22.059 33.574 -2.741 1.00 0.00 C ATOM 358 O LYS A 24 22.948 34.424 -2.800 1.00 0.00 O ATOM 359 CB LYS A 24 20.845 35.127 -1.160 1.00 0.00 C ATOM 360 CG LYS A 24 19.491 35.470 -0.526 1.00 0.00 C ATOM 361 CD LYS A 24 19.515 35.131 0.971 1.00 0.00 C ATOM 362 CE LYS A 24 18.117 35.304 1.572 1.00 0.00 C ATOM 363 NZ LYS A 24 17.689 36.715 1.546 1.00 0.00 N ATOM 0 H LYS A 24 19.241 32.486 -1.642 1.00 0.00 H new ATOM 0 HA LYS A 24 20.004 34.170 -2.895 1.00 0.00 H new ATOM 0 HB2 LYS A 24 21.574 34.908 -0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 24 21.221 35.986 -1.716 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.272 36.529 -0.665 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.696 34.913 -1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.857 34.106 1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.224 35.778 1.487 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.403 34.696 1.017 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.114 34.941 2.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.793 36.816 2.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.417 37.307 1.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.554 37.019 0.561 1.00 0.00 H new ATOM 377 N THR A 25 22.215 32.333 -3.222 1.00 0.00 N ATOM 378 CA THR A 25 23.465 31.897 -3.837 1.00 0.00 C ATOM 379 C THR A 25 23.524 32.349 -5.299 1.00 0.00 C ATOM 380 O THR A 25 24.607 32.597 -5.824 1.00 0.00 O ATOM 381 CB THR A 25 23.598 30.369 -3.711 1.00 0.00 C ATOM 382 OG1 THR A 25 24.926 29.986 -4.001 1.00 0.00 O ATOM 383 CG2 THR A 25 22.648 29.659 -4.680 1.00 0.00 C ATOM 0 H THR A 25 21.488 31.618 -3.195 1.00 0.00 H new ATOM 0 HA THR A 25 24.306 32.356 -3.318 1.00 0.00 H new ATOM 0 HB THR A 25 23.339 30.083 -2.692 1.00 0.00 H new ATOM 0 HG1 THR A 25 25.011 29.013 -3.919 1.00 0.00 H new ATOM 0 HG21 THR A 25 22.759 28.580 -4.573 1.00 0.00 H new ATOM 0 HG22 THR A 25 21.620 29.942 -4.454 1.00 0.00 H new ATOM 0 HG23 THR A 25 22.888 29.949 -5.703 1.00 0.00 H new ATOM 391 N ARG A 26 22.354 32.459 -5.951 1.00 0.00 N ATOM 392 CA ARG A 26 22.271 32.882 -7.344 1.00 0.00 C ATOM 393 C ARG A 26 21.270 34.026 -7.462 1.00 0.00 C ATOM 394 O ARG A 26 20.086 33.853 -7.182 1.00 0.00 O ATOM 395 CB ARG A 26 21.847 31.694 -8.217 1.00 0.00 C ATOM 396 CG ARG A 26 23.064 30.807 -8.507 1.00 0.00 C ATOM 397 CD ARG A 26 22.600 29.437 -9.010 1.00 0.00 C ATOM 398 NE ARG A 26 21.858 29.556 -10.274 1.00 0.00 N ATOM 399 CZ ARG A 26 22.457 29.647 -11.477 1.00 0.00 C ATOM 400 NH1 ARG A 26 23.792 29.688 -11.569 1.00 0.00 N ATOM 401 NH2 ARG A 26 21.711 29.696 -12.589 1.00 0.00 N ATOM 0 H ARG A 26 21.450 32.257 -5.524 1.00 0.00 H new ATOM 0 HA ARG A 26 23.245 33.231 -7.687 1.00 0.00 H new ATOM 0 HB2 ARG A 26 21.075 31.115 -7.710 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.415 32.052 -9.151 1.00 0.00 H new ATOM 0 HG2 ARG A 26 23.702 31.281 -9.253 1.00 0.00 H new ATOM 0 HG3 ARG A 26 23.663 30.689 -7.604 1.00 0.00 H new ATOM 0 HD2 ARG A 26 23.464 28.788 -9.153 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.968 28.966 -8.257 1.00 0.00 H new ATOM 0 HE ARG A 26 20.839 29.570 -10.238 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.363 29.650 -10.725 1.00 0.00 H new ATOM 0 HH12 ARG A 26 24.238 29.757 -12.484 1.00 0.00 H new ATOM 0 HH21 ARG A 26 20.694 29.664 -12.522 1.00 0.00 H new ATOM 0 HH22 ARG A 26 22.160 29.765 -13.502 1.00 0.00 H new ATOM 415 N PHE A 27 21.759 35.201 -7.876 1.00 0.00 N ATOM 416 CA PHE A 27 20.926 36.382 -8.029 1.00 0.00 C ATOM 417 C PHE A 27 20.015 36.210 -9.245 1.00 0.00 C ATOM 418 O PHE A 27 20.484 36.253 -10.381 1.00 0.00 O ATOM 419 CB PHE A 27 21.831 37.605 -8.186 1.00 0.00 C ATOM 420 CG PHE A 27 21.090 38.921 -8.116 1.00 0.00 C ATOM 421 CD1 PHE A 27 20.575 39.503 -9.288 1.00 0.00 C ATOM 422 CD2 PHE A 27 20.927 39.572 -6.879 1.00 0.00 C ATOM 423 CE1 PHE A 27 19.907 40.736 -9.224 1.00 0.00 C ATOM 424 CE2 PHE A 27 20.251 40.803 -6.816 1.00 0.00 C ATOM 425 CZ PHE A 27 19.742 41.385 -7.988 1.00 0.00 C ATOM 0 H PHE A 27 22.740 35.351 -8.111 1.00 0.00 H new ATOM 0 HA PHE A 27 20.295 36.521 -7.151 1.00 0.00 H new ATOM 0 HB2 PHE A 27 22.593 37.585 -7.407 1.00 0.00 H new ATOM 0 HB3 PHE A 27 22.351 37.541 -9.142 1.00 0.00 H new ATOM 0 HD1 PHE A 27 20.693 39.001 -10.237 1.00 0.00 H new ATOM 0 HD2 PHE A 27 21.321 39.126 -5.978 1.00 0.00 H new ATOM 0 HE1 PHE A 27 19.519 41.187 -10.126 1.00 0.00 H new ATOM 0 HE2 PHE A 27 20.123 41.301 -5.866 1.00 0.00 H new ATOM 0 HZ PHE A 27 19.224 42.331 -7.940 1.00 0.00 H new ATOM 435 N VAL A 28 18.713 36.009 -8.999 1.00 0.00 N ATOM 436 CA VAL A 28 17.734 35.807 -10.064 1.00 0.00 C ATOM 437 C VAL A 28 16.843 37.047 -10.219 1.00 0.00 C ATOM 438 O VAL A 28 15.642 36.924 -10.466 1.00 0.00 O ATOM 439 CB VAL A 28 16.890 34.560 -9.753 1.00 0.00 C ATOM 440 CG1 VAL A 28 17.711 33.299 -10.037 1.00 0.00 C ATOM 441 CG2 VAL A 28 16.455 34.561 -8.279 1.00 0.00 C ATOM 0 H VAL A 28 18.315 35.983 -8.060 1.00 0.00 H new ATOM 0 HA VAL A 28 18.256 35.653 -11.008 1.00 0.00 H new ATOM 0 HB VAL A 28 16.002 34.573 -10.385 1.00 0.00 H new ATOM 0 HG11 VAL A 28 17.111 32.417 -9.816 1.00 0.00 H new ATOM 0 HG12 VAL A 28 18.004 33.285 -11.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 18.603 33.297 -9.411 1.00 0.00 H new ATOM 0 HG21 VAL A 28 15.858 33.672 -8.075 1.00 0.00 H new ATOM 0 HG22 VAL A 28 17.337 34.560 -7.639 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.860 35.451 -8.076 1.00 0.00 H new ATOM 451 N ALA A 29 17.444 38.240 -10.081 1.00 0.00 N ATOM 452 CA ALA A 29 16.732 39.507 -10.225 1.00 0.00 C ATOM 453 C ALA A 29 15.608 39.631 -9.191 1.00 0.00 C ATOM 454 O ALA A 29 15.397 38.738 -8.371 1.00 0.00 O ATOM 455 CB ALA A 29 16.179 39.627 -11.649 1.00 0.00 C ATOM 0 H ALA A 29 18.436 38.346 -9.867 1.00 0.00 H new ATOM 0 HA ALA A 29 17.432 40.323 -10.045 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.648 40.573 -11.755 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.002 39.591 -12.363 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.493 38.802 -11.844 1.00 0.00 H new ATOM 461 N GLU A 30 14.890 40.758 -9.238 1.00 0.00 N ATOM 462 CA GLU A 30 13.787 41.018 -8.327 1.00 0.00 C ATOM 463 C GLU A 30 12.546 40.242 -8.763 1.00 0.00 C ATOM 464 O GLU A 30 11.691 39.945 -7.940 1.00 0.00 O ATOM 465 CB GLU A 30 13.490 42.520 -8.313 1.00 0.00 C ATOM 466 CG GLU A 30 14.533 43.255 -7.464 1.00 0.00 C ATOM 467 CD GLU A 30 14.372 42.918 -5.986 1.00 0.00 C ATOM 468 OE1 GLU A 30 13.262 43.157 -5.465 1.00 0.00 O ATOM 469 OE2 GLU A 30 15.362 42.423 -5.402 1.00 0.00 O ATOM 0 H GLU A 30 15.061 41.508 -9.908 1.00 0.00 H new ATOM 0 HA GLU A 30 14.062 40.691 -7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 30 13.498 42.910 -9.331 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.492 42.698 -7.912 1.00 0.00 H new ATOM 0 HG2 GLU A 30 15.535 42.982 -7.796 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.432 44.331 -7.608 1.00 0.00 H new ATOM 476 N GLU A 31 12.446 39.923 -10.057 1.00 0.00 N ATOM 477 CA GLU A 31 11.295 39.210 -10.592 1.00 0.00 C ATOM 478 C GLU A 31 11.121 37.865 -9.882 1.00 0.00 C ATOM 479 O GLU A 31 10.120 37.653 -9.197 1.00 0.00 O ATOM 480 CB GLU A 31 11.478 39.019 -12.102 1.00 0.00 C ATOM 481 CG GLU A 31 10.237 38.348 -12.699 1.00 0.00 C ATOM 482 CD GLU A 31 10.330 38.293 -14.219 1.00 0.00 C ATOM 483 OE1 GLU A 31 11.273 37.633 -14.706 1.00 0.00 O ATOM 484 OE2 GLU A 31 9.457 38.912 -14.864 1.00 0.00 O ATOM 0 H GLU A 31 13.156 40.152 -10.753 1.00 0.00 H new ATOM 0 HA GLU A 31 10.391 39.793 -10.417 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.646 39.983 -12.581 1.00 0.00 H new ATOM 0 HB3 GLU A 31 12.360 38.409 -12.296 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.136 37.339 -12.300 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.343 38.898 -12.404 1.00 0.00 H new ATOM 491 N THR A 32 12.089 36.955 -10.048 1.00 0.00 N ATOM 492 CA THR A 32 12.015 35.634 -9.444 1.00 0.00 C ATOM 493 C THR A 32 11.964 35.755 -7.922 1.00 0.00 C ATOM 494 O THR A 32 11.176 35.077 -7.271 1.00 0.00 O ATOM 495 CB THR A 32 13.234 34.816 -9.876 1.00 0.00 C ATOM 496 OG1 THR A 32 13.547 35.100 -11.225 1.00 0.00 O ATOM 497 CG2 THR A 32 12.939 33.323 -9.727 1.00 0.00 C ATOM 0 H THR A 32 12.932 37.118 -10.599 1.00 0.00 H new ATOM 0 HA THR A 32 11.108 35.129 -9.777 1.00 0.00 H new ATOM 0 HB THR A 32 14.081 35.082 -9.243 1.00 0.00 H new ATOM 0 HG1 THR A 32 14.283 35.746 -11.261 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.811 32.747 -10.036 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.708 33.100 -8.685 1.00 0.00 H new ATOM 0 HG23 THR A 32 12.087 33.056 -10.353 1.00 0.00 H new ATOM 505 N ARG A 33 12.813 36.621 -7.366 1.00 0.00 N ATOM 506 CA ARG A 33 12.892 36.836 -5.930 1.00 0.00 C ATOM 507 C ARG A 33 11.511 37.170 -5.358 1.00 0.00 C ATOM 508 O ARG A 33 11.035 36.499 -4.442 1.00 0.00 O ATOM 509 CB ARG A 33 13.888 37.972 -5.678 1.00 0.00 C ATOM 510 CG ARG A 33 14.149 38.144 -4.183 1.00 0.00 C ATOM 511 CD ARG A 33 15.305 39.130 -3.981 1.00 0.00 C ATOM 512 NE ARG A 33 16.554 38.594 -4.556 1.00 0.00 N ATOM 513 CZ ARG A 33 17.182 39.113 -5.636 1.00 0.00 C ATOM 514 NH1 ARG A 33 16.908 40.350 -6.072 1.00 0.00 N ATOM 515 NH2 ARG A 33 18.095 38.382 -6.277 1.00 0.00 N ATOM 0 H ARG A 33 13.464 37.192 -7.905 1.00 0.00 H new ATOM 0 HA ARG A 33 13.233 35.930 -5.429 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.825 37.761 -6.193 1.00 0.00 H new ATOM 0 HB3 ARG A 33 13.499 38.902 -6.093 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.251 38.511 -3.685 1.00 0.00 H new ATOM 0 HG3 ARG A 33 14.393 37.182 -3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 33 15.063 40.083 -4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 33 15.442 39.324 -2.917 1.00 0.00 H new ATOM 0 HE ARG A 33 16.972 37.778 -4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.214 40.920 -5.587 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.393 40.722 -6.888 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.314 37.440 -5.952 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.574 38.765 -7.092 1.00 0.00 H new ATOM 529 N ASN A 34 10.872 38.211 -5.901 1.00 0.00 N ATOM 530 CA ASN A 34 9.566 38.652 -5.438 1.00 0.00 C ATOM 531 C ASN A 34 8.522 37.564 -5.669 1.00 0.00 C ATOM 532 O ASN A 34 7.751 37.251 -4.765 1.00 0.00 O ATOM 533 CB ASN A 34 9.175 39.935 -6.178 1.00 0.00 C ATOM 534 CG ASN A 34 7.838 40.462 -5.673 1.00 0.00 C ATOM 535 OD1 ASN A 34 6.797 40.185 -6.261 1.00 0.00 O ATOM 536 ND2 ASN A 34 7.867 41.229 -4.583 1.00 0.00 N ATOM 0 H ASN A 34 11.249 38.765 -6.670 1.00 0.00 H new ATOM 0 HA ASN A 34 9.613 38.853 -4.368 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.947 40.692 -6.037 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.113 39.739 -7.248 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.000 41.612 -4.205 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.756 41.433 -4.127 1.00 0.00 H new ATOM 543 N ALA A 35 8.495 36.994 -6.881 1.00 0.00 N ATOM 544 CA ALA A 35 7.530 35.959 -7.231 1.00 0.00 C ATOM 545 C ALA A 35 7.575 34.815 -6.219 1.00 0.00 C ATOM 546 O ALA A 35 6.532 34.367 -5.744 1.00 0.00 O ATOM 547 CB ALA A 35 7.831 35.444 -8.640 1.00 0.00 C ATOM 0 H ALA A 35 9.137 37.238 -7.635 1.00 0.00 H new ATOM 0 HA ALA A 35 6.526 36.383 -7.210 1.00 0.00 H new ATOM 0 HB1 ALA A 35 7.111 34.670 -8.906 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.758 36.267 -9.351 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.838 35.028 -8.668 1.00 0.00 H new ATOM 553 N VAL A 36 8.782 34.342 -5.892 1.00 0.00 N ATOM 554 CA VAL A 36 8.954 33.248 -4.949 1.00 0.00 C ATOM 555 C VAL A 36 8.434 33.654 -3.570 1.00 0.00 C ATOM 556 O VAL A 36 7.560 32.987 -3.024 1.00 0.00 O ATOM 557 CB VAL A 36 10.440 32.848 -4.896 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.708 31.960 -3.677 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.802 32.071 -6.168 1.00 0.00 C ATOM 0 H VAL A 36 9.655 34.707 -6.273 1.00 0.00 H new ATOM 0 HA VAL A 36 8.376 32.384 -5.278 1.00 0.00 H new ATOM 0 HB VAL A 36 11.046 33.751 -4.822 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.762 31.685 -3.652 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.453 32.504 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.099 31.058 -3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.854 31.786 -6.134 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.185 31.175 -6.235 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.625 32.699 -7.041 1.00 0.00 H new ATOM 569 N TRP A 37 8.972 34.745 -3.002 1.00 0.00 N ATOM 570 CA TRP A 37 8.570 35.193 -1.670 1.00 0.00 C ATOM 571 C TRP A 37 7.062 35.432 -1.606 1.00 0.00 C ATOM 572 O TRP A 37 6.447 35.230 -0.556 1.00 0.00 O ATOM 573 CB TRP A 37 9.333 36.468 -1.297 1.00 0.00 C ATOM 574 CG TRP A 37 10.794 36.268 -1.025 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.791 36.996 -1.551 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.452 35.283 -0.161 1.00 0.00 C ATOM 577 NE1 TRP A 37 13.014 36.557 -1.107 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.866 35.491 -0.238 1.00 0.00 C ATOM 579 CE3 TRP A 37 11.007 34.236 0.684 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.779 34.703 0.470 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.927 33.440 1.394 1.00 0.00 C ATOM 582 CH2 TRP A 37 13.307 33.671 1.284 1.00 0.00 C ATOM 0 H TRP A 37 9.682 35.327 -3.446 1.00 0.00 H new ATOM 0 HA TRP A 37 8.815 34.410 -0.952 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.224 37.190 -2.106 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.870 36.907 -0.413 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.650 37.820 -2.235 1.00 0.00 H new ATOM 0 HE1 TRP A 37 13.909 36.962 -1.381 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.949 34.046 0.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.839 34.891 0.388 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.567 32.644 2.029 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.004 33.051 1.829 1.00 0.00 H new ATOM 593 N ALA A 38 6.460 35.858 -2.719 1.00 0.00 N ATOM 594 CA ALA A 38 5.033 36.095 -2.768 1.00 0.00 C ATOM 595 C ALA A 38 4.294 34.762 -2.736 1.00 0.00 C ATOM 596 O ALA A 38 3.619 34.461 -1.764 1.00 0.00 O ATOM 597 CB ALA A 38 4.687 36.891 -4.029 1.00 0.00 C ATOM 0 H ALA A 38 6.948 36.043 -3.595 1.00 0.00 H new ATOM 0 HA ALA A 38 4.723 36.679 -1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.612 37.068 -4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.212 37.846 -4.012 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.990 36.326 -4.910 1.00 0.00 H new ATOM 603 N ALA A 39 4.428 33.964 -3.804 1.00 0.00 N ATOM 604 CA ALA A 39 3.742 32.678 -3.920 1.00 0.00 C ATOM 605 C ALA A 39 3.902 31.837 -2.647 1.00 0.00 C ATOM 606 O ALA A 39 2.952 31.190 -2.217 1.00 0.00 O ATOM 607 CB ALA A 39 4.302 31.925 -5.128 1.00 0.00 C ATOM 0 H ALA A 39 5.014 34.194 -4.607 1.00 0.00 H new ATOM 0 HA ALA A 39 2.676 32.861 -4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.797 30.964 -5.224 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.138 32.513 -6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.371 31.761 -4.991 1.00 0.00 H new ATOM 613 N ILE A 40 5.104 31.846 -2.058 1.00 0.00 N ATOM 614 CA ILE A 40 5.412 31.066 -0.862 1.00 0.00 C ATOM 615 C ILE A 40 4.294 31.178 0.177 1.00 0.00 C ATOM 616 O ILE A 40 3.779 30.162 0.641 1.00 0.00 O ATOM 617 CB ILE A 40 6.758 31.563 -0.288 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.919 30.845 -1.001 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.835 31.316 1.229 1.00 0.00 C ATOM 620 CD1 ILE A 40 8.194 29.485 -0.355 1.00 0.00 C ATOM 0 H ILE A 40 5.890 32.398 -2.402 1.00 0.00 H new ATOM 0 HA ILE A 40 5.492 30.011 -1.125 1.00 0.00 H new ATOM 0 HB ILE A 40 6.834 32.637 -0.459 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.677 30.710 -2.055 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.816 31.462 -0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.792 31.675 1.608 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.025 31.850 1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.743 30.248 1.429 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.018 28.995 -0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.459 29.627 0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.301 28.863 -0.423 1.00 0.00 H new ATOM 632 N LYS A 41 3.936 32.407 0.552 1.00 0.00 N ATOM 633 CA LYS A 41 2.938 32.639 1.599 1.00 0.00 C ATOM 634 C LYS A 41 1.563 32.994 1.020 1.00 0.00 C ATOM 635 O LYS A 41 0.550 32.673 1.629 1.00 0.00 O ATOM 636 CB LYS A 41 3.439 33.750 2.534 1.00 0.00 C ATOM 637 CG LYS A 41 3.541 35.085 1.782 1.00 0.00 C ATOM 638 CD LYS A 41 4.182 36.138 2.689 1.00 0.00 C ATOM 639 CE LYS A 41 4.368 37.444 1.911 1.00 0.00 C ATOM 640 NZ LYS A 41 5.492 37.345 0.960 1.00 0.00 N ATOM 0 H LYS A 41 4.323 33.259 0.146 1.00 0.00 H new ATOM 0 HA LYS A 41 2.809 31.714 2.161 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.760 33.854 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.414 33.479 2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.135 34.960 0.877 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.550 35.414 1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.554 36.310 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.145 35.780 3.054 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.452 37.682 1.371 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.549 38.262 2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.293 37.932 0.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.364 37.678 1.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.612 36.355 0.666 1.00 0.00 H new ATOM 654 N GLU A 42 1.522 33.664 -0.133 1.00 0.00 N ATOM 655 CA GLU A 42 0.262 34.102 -0.728 1.00 0.00 C ATOM 656 C GLU A 42 -0.503 32.918 -1.326 1.00 0.00 C ATOM 657 O GLU A 42 -1.724 32.850 -1.204 1.00 0.00 O ATOM 658 CB GLU A 42 0.540 35.156 -1.811 1.00 0.00 C ATOM 659 CG GLU A 42 1.222 36.392 -1.201 1.00 0.00 C ATOM 660 CD GLU A 42 0.333 37.067 -0.162 1.00 0.00 C ATOM 661 OE1 GLU A 42 -0.853 37.287 -0.485 1.00 0.00 O ATOM 662 OE2 GLU A 42 0.861 37.352 0.935 1.00 0.00 O ATOM 0 H GLU A 42 2.350 33.915 -0.673 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.356 34.542 0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.176 34.729 -2.587 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.395 35.449 -2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.164 36.098 -0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.463 37.103 -1.991 1.00 0.00 H new ATOM 669 N LEU A 43 0.208 31.991 -1.977 1.00 0.00 N ATOM 670 CA LEU A 43 -0.427 30.838 -2.608 1.00 0.00 C ATOM 671 C LEU A 43 -0.798 29.798 -1.553 1.00 0.00 C ATOM 672 O LEU A 43 -1.836 29.149 -1.671 1.00 0.00 O ATOM 673 CB LEU A 43 0.531 30.247 -3.657 1.00 0.00 C ATOM 674 CG LEU A 43 -0.243 29.424 -4.702 1.00 0.00 C ATOM 675 CD1 LEU A 43 0.425 29.584 -6.070 1.00 0.00 C ATOM 676 CD2 LEU A 43 -0.238 27.940 -4.315 1.00 0.00 C ATOM 0 H LEU A 43 1.223 32.020 -2.079 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.346 31.148 -3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.076 31.051 -4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.271 29.615 -3.165 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.272 29.782 -4.743 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.121 29.002 -6.812 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.419 30.635 -6.357 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.454 29.229 -6.016 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.789 27.367 -5.061 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.790 27.580 -4.267 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.712 27.816 -3.341 1.00 0.00 H new ATOM 688 N HIS A 44 0.059 29.653 -0.525 1.00 0.00 N ATOM 689 CA HIS A 44 -0.132 28.688 0.560 1.00 0.00 C ATOM 690 C HIS A 44 0.236 27.287 0.075 1.00 0.00 C ATOM 691 O HIS A 44 -0.171 26.873 -1.010 1.00 0.00 O ATOM 692 CB HIS A 44 -1.577 28.702 1.091 1.00 0.00 C ATOM 693 CG HIS A 44 -2.134 30.088 1.299 1.00 0.00 C ATOM 694 ND1 HIS A 44 -3.190 30.592 0.549 1.00 0.00 N ATOM 695 CD2 HIS A 44 -1.811 31.090 2.172 1.00 0.00 C ATOM 696 CE1 HIS A 44 -3.432 31.836 1.009 1.00 0.00 C ATOM 697 NE2 HIS A 44 -2.624 32.203 2.002 1.00 0.00 N ATOM 0 H HIS A 44 0.908 30.209 -0.429 1.00 0.00 H new ATOM 0 HA HIS A 44 0.522 28.975 1.383 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.217 28.164 0.391 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -1.612 28.160 2.036 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.020 31.024 2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.207 32.474 0.610 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -2.607 33.086 2.513 1.00 0.00 H new ATOM 705 N TYR A 45 1.000 26.554 0.890 1.00 0.00 N ATOM 706 CA TYR A 45 1.392 25.191 0.565 1.00 0.00 C ATOM 707 C TYR A 45 1.493 24.377 1.859 1.00 0.00 C ATOM 708 O TYR A 45 1.732 24.937 2.927 1.00 0.00 O ATOM 709 CB TYR A 45 2.696 25.192 -0.249 1.00 0.00 C ATOM 710 CG TYR A 45 3.938 25.625 0.508 1.00 0.00 C ATOM 711 CD1 TYR A 45 4.045 26.932 1.022 1.00 0.00 C ATOM 712 CD2 TYR A 45 5.006 24.726 0.662 1.00 0.00 C ATOM 713 CE1 TYR A 45 5.211 27.326 1.698 1.00 0.00 C ATOM 714 CE2 TYR A 45 6.170 25.123 1.333 1.00 0.00 C ATOM 715 CZ TYR A 45 6.272 26.422 1.856 1.00 0.00 C ATOM 716 OH TYR A 45 7.404 26.809 2.510 1.00 0.00 O ATOM 0 H TYR A 45 1.358 26.890 1.784 1.00 0.00 H new ATOM 0 HA TYR A 45 0.639 24.717 -0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 45 2.861 24.188 -0.639 1.00 0.00 H new ATOM 0 HB3 TYR A 45 2.567 25.850 -1.108 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.231 27.631 0.896 1.00 0.00 H new ATOM 0 HD2 TYR A 45 4.930 23.726 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.291 28.326 2.097 1.00 0.00 H new ATOM 0 HE2 TYR A 45 6.990 24.429 1.448 1.00 0.00 H new ATOM 0 HH TYR A 45 8.040 26.064 2.533 1.00 0.00 H new