USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 29 SER OG : rot -119:sc= 1.37 USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 25 THR OG1 : rot 180:sc= -0.356 USER MOD Set 2.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.0875 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0749 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.0022) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -160:sc= 0.0704 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.00091) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.659 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.14 K(o=-1.1,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 17.939 16.468 -5.408 1.00 0.00 N ATOM 2 CA ALA A 1 17.066 15.546 -4.637 1.00 0.00 C ATOM 3 C ALA A 1 16.997 14.175 -5.301 1.00 0.00 C ATOM 4 O ALA A 1 17.394 14.012 -6.455 1.00 0.00 O ATOM 5 CB ALA A 1 15.670 16.135 -4.498 1.00 0.00 C ATOM 0 H1 ALA A 1 18.771 16.718 -4.836 1.00 0.00 H new ATOM 0 H2 ALA A 1 18.249 16.001 -6.284 1.00 0.00 H new ATOM 0 H3 ALA A 1 17.409 17.331 -5.644 1.00 0.00 H new ATOM 0 HA ALA A 1 17.498 15.421 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.041 15.449 -3.931 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.728 17.090 -3.976 1.00 0.00 H new ATOM 0 HB3 ALA A 1 15.240 16.288 -5.488 1.00 0.00 H new ATOM 13 N MET A 2 16.489 13.191 -4.565 1.00 0.00 N ATOM 14 CA MET A 2 16.368 11.834 -5.083 1.00 0.00 C ATOM 15 C MET A 2 15.167 11.122 -4.468 1.00 0.00 C ATOM 16 O MET A 2 15.313 10.330 -3.537 1.00 0.00 O ATOM 17 CB MET A 2 17.645 11.041 -4.800 1.00 0.00 C ATOM 18 CG MET A 2 17.965 10.003 -5.863 1.00 0.00 C ATOM 19 SD MET A 2 19.720 9.592 -5.927 1.00 0.00 S ATOM 20 CE MET A 2 20.336 10.903 -6.980 1.00 0.00 C ATOM 0 H MET A 2 16.155 13.309 -3.608 1.00 0.00 H new ATOM 0 HA MET A 2 16.219 11.896 -6.161 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.482 11.734 -4.717 1.00 0.00 H new ATOM 0 HB3 MET A 2 17.547 10.543 -3.835 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.391 9.098 -5.666 1.00 0.00 H new ATOM 0 HG3 MET A 2 17.647 10.376 -6.837 1.00 0.00 H new ATOM 0 HE1 MET A 2 21.411 10.786 -7.115 1.00 0.00 H new ATOM 0 HE2 MET A 2 19.841 10.854 -7.950 1.00 0.00 H new ATOM 0 HE3 MET A 2 20.131 11.868 -6.517 1.00 0.00 H new ATOM 30 N ASP A 3 13.981 11.409 -4.994 1.00 0.00 N ATOM 31 CA ASP A 3 12.755 10.797 -4.496 1.00 0.00 C ATOM 32 C ASP A 3 12.398 9.556 -5.309 1.00 0.00 C ATOM 33 O ASP A 3 12.854 9.391 -6.440 1.00 0.00 O ATOM 34 CB ASP A 3 11.603 11.801 -4.544 1.00 0.00 C ATOM 35 CG ASP A 3 10.343 11.267 -3.891 1.00 0.00 C ATOM 36 OD1 ASP A 3 9.648 10.445 -4.525 1.00 0.00 O ATOM 37 OD2 ASP A 3 10.051 11.670 -2.746 1.00 0.00 O ATOM 0 H ASP A 3 13.843 12.062 -5.765 1.00 0.00 H new ATOM 0 HA ASP A 3 12.922 10.496 -3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 3 11.906 12.721 -4.045 1.00 0.00 H new ATOM 0 HB3 ASP A 3 11.391 12.057 -5.582 1.00 0.00 H new ATOM 42 N CYS A 4 11.579 8.688 -4.725 1.00 0.00 N ATOM 43 CA CYS A 4 11.160 7.462 -5.395 1.00 0.00 C ATOM 44 C CYS A 4 10.177 6.679 -4.533 1.00 0.00 C ATOM 45 O CYS A 4 9.207 6.111 -5.037 1.00 0.00 O ATOM 46 CB CYS A 4 12.375 6.592 -5.722 1.00 0.00 C ATOM 47 SG CYS A 4 11.971 5.053 -6.610 1.00 0.00 S ATOM 0 H CYS A 4 11.192 8.811 -3.789 1.00 0.00 H new ATOM 0 HA CYS A 4 10.660 7.739 -6.323 1.00 0.00 H new ATOM 0 HB2 CYS A 4 13.073 7.173 -6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 4 12.888 6.339 -4.794 1.00 0.00 H new ATOM 52 N THR A 5 10.434 6.653 -3.231 1.00 0.00 N ATOM 53 CA THR A 5 9.573 5.940 -2.294 1.00 0.00 C ATOM 54 C THR A 5 9.515 4.453 -2.632 1.00 0.00 C ATOM 55 O THR A 5 8.923 4.057 -3.636 1.00 0.00 O ATOM 56 CB THR A 5 8.164 6.533 -2.312 1.00 0.00 C ATOM 57 OG1 THR A 5 8.197 7.893 -2.708 1.00 0.00 O ATOM 58 CG2 THR A 5 7.468 6.463 -0.970 1.00 0.00 C ATOM 0 H THR A 5 11.233 7.118 -2.799 1.00 0.00 H new ATOM 0 HA THR A 5 9.994 6.052 -1.295 1.00 0.00 H new ATOM 0 HB THR A 5 7.605 5.927 -3.025 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.286 8.254 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.473 6.901 -1.053 1.00 0.00 H new ATOM 0 HG22 THR A 5 7.382 5.422 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.047 7.016 -0.230 1.00 0.00 H new ATOM 66 N THR A 6 10.134 3.635 -1.787 1.00 0.00 N ATOM 67 CA THR A 6 10.153 2.192 -1.995 1.00 0.00 C ATOM 68 C THR A 6 9.375 1.473 -0.898 1.00 0.00 C ATOM 69 O THR A 6 8.955 2.087 0.083 1.00 0.00 O ATOM 70 CB THR A 6 11.594 1.680 -2.033 1.00 0.00 C ATOM 71 OG1 THR A 6 12.420 2.446 -1.174 1.00 0.00 O ATOM 72 CG2 THR A 6 12.208 1.720 -3.415 1.00 0.00 C ATOM 0 H THR A 6 10.629 3.947 -0.952 1.00 0.00 H new ATOM 0 HA THR A 6 9.674 1.982 -2.952 1.00 0.00 H new ATOM 0 HB THR A 6 11.540 0.641 -1.708 1.00 0.00 H new ATOM 0 HG1 THR A 6 13.337 2.103 -1.210 1.00 0.00 H new ATOM 0 HG21 THR A 6 13.230 1.343 -3.370 1.00 0.00 H new ATOM 0 HG22 THR A 6 11.622 1.099 -4.092 1.00 0.00 H new ATOM 0 HG23 THR A 6 12.216 2.747 -3.780 1.00 0.00 H new ATOM 80 N GLY A 7 9.185 0.169 -1.071 1.00 0.00 N ATOM 81 CA GLY A 7 8.457 -0.612 -0.088 1.00 0.00 C ATOM 82 C GLY A 7 7.092 -1.048 -0.588 1.00 0.00 C ATOM 83 O GLY A 7 6.874 -1.146 -1.795 1.00 0.00 O ATOM 0 H GLY A 7 9.522 -0.361 -1.875 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.042 -1.493 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.336 -0.024 0.822 1.00 0.00 H new ATOM 87 N PRO A 8 6.144 -1.319 0.326 1.00 0.00 N ATOM 88 CA PRO A 8 4.792 -1.748 -0.044 1.00 0.00 C ATOM 89 C PRO A 8 3.985 -0.628 -0.691 1.00 0.00 C ATOM 90 O PRO A 8 4.249 0.552 -0.464 1.00 0.00 O ATOM 91 CB PRO A 8 4.168 -2.153 1.293 1.00 0.00 C ATOM 92 CG PRO A 8 4.914 -1.365 2.313 1.00 0.00 C ATOM 93 CD PRO A 8 6.317 -1.229 1.788 1.00 0.00 C ATOM 0 HA PRO A 8 4.808 -2.550 -0.782 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.102 -1.925 1.318 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.269 -3.224 1.469 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.457 -0.387 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.906 -1.870 3.279 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.766 -0.280 2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.966 -2.019 2.165 1.00 0.00 H new ATOM 101 N CYS A 9 2.999 -1.005 -1.499 1.00 0.00 N ATOM 102 CA CYS A 9 2.152 -0.033 -2.181 1.00 0.00 C ATOM 103 C CYS A 9 2.962 0.793 -3.174 1.00 0.00 C ATOM 104 O CYS A 9 2.670 1.967 -3.405 1.00 0.00 O ATOM 105 CB CYS A 9 1.474 0.890 -1.165 1.00 0.00 C ATOM 106 SG CYS A 9 0.175 1.952 -1.876 1.00 0.00 S ATOM 0 H CYS A 9 2.767 -1.978 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 9 1.386 -0.580 -2.730 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.038 0.282 -0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.232 1.522 -0.702 1.00 0.00 H new ATOM 111 N CYS A 10 3.981 0.172 -3.760 1.00 0.00 N ATOM 112 CA CYS A 10 4.834 0.850 -4.730 1.00 0.00 C ATOM 113 C CYS A 10 5.878 -0.106 -5.298 1.00 0.00 C ATOM 114 O CYS A 10 6.670 -0.688 -4.556 1.00 0.00 O ATOM 115 CB CYS A 10 5.524 2.052 -4.083 1.00 0.00 C ATOM 116 SG CYS A 10 6.683 1.615 -2.748 1.00 0.00 S ATOM 0 H CYS A 10 4.236 -0.799 -3.580 1.00 0.00 H new ATOM 0 HA CYS A 10 4.204 1.199 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.064 2.604 -4.852 1.00 0.00 H new ATOM 0 HB3 CYS A 10 4.763 2.723 -3.684 1.00 0.00 H new ATOM 121 N ARG A 11 5.874 -0.264 -6.617 1.00 0.00 N ATOM 122 CA ARG A 11 6.821 -1.150 -7.284 1.00 0.00 C ATOM 123 C ARG A 11 7.445 -0.466 -8.496 1.00 0.00 C ATOM 124 O ARG A 11 6.759 0.215 -9.258 1.00 0.00 O ATOM 125 CB ARG A 11 6.126 -2.443 -7.716 1.00 0.00 C ATOM 126 CG ARG A 11 5.265 -3.063 -6.628 1.00 0.00 C ATOM 127 CD ARG A 11 4.992 -4.533 -6.903 1.00 0.00 C ATOM 128 NE ARG A 11 5.899 -5.406 -6.161 1.00 0.00 N ATOM 129 CZ ARG A 11 5.672 -6.699 -5.945 1.00 0.00 C ATOM 130 NH1 ARG A 11 4.570 -7.273 -6.412 1.00 0.00 N ATOM 131 NH2 ARG A 11 6.549 -7.421 -5.261 1.00 0.00 N ATOM 0 H ARG A 11 5.225 0.210 -7.246 1.00 0.00 H new ATOM 0 HA ARG A 11 7.614 -1.391 -6.576 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.504 -2.238 -8.587 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.881 -3.165 -8.026 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.764 -2.959 -5.664 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.321 -2.523 -6.558 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.962 -4.767 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.094 -4.727 -7.971 1.00 0.00 H new ATOM 0 HE ARG A 11 6.757 -5.000 -5.787 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.892 -6.722 -6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.401 -8.265 -6.244 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.398 -6.985 -4.900 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.375 -8.412 -5.095 1.00 0.00 H new ATOM 145 N GLN A 12 8.750 -0.651 -8.667 1.00 0.00 N ATOM 146 CA GLN A 12 9.467 -0.051 -9.786 1.00 0.00 C ATOM 147 C GLN A 12 9.367 1.470 -9.744 1.00 0.00 C ATOM 148 O GLN A 12 9.215 2.122 -10.777 1.00 0.00 O ATOM 149 CB GLN A 12 8.912 -0.575 -11.113 1.00 0.00 C ATOM 150 CG GLN A 12 9.975 -0.769 -12.182 1.00 0.00 C ATOM 151 CD GLN A 12 10.575 -2.161 -12.162 1.00 0.00 C ATOM 152 OE1 GLN A 12 9.903 -3.144 -12.475 1.00 0.00 O ATOM 153 NE2 GLN A 12 11.847 -2.252 -11.792 1.00 0.00 N ATOM 0 H GLN A 12 9.332 -1.212 -8.045 1.00 0.00 H new ATOM 0 HA GLN A 12 10.518 -0.329 -9.704 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.408 -1.525 -10.937 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.159 0.121 -11.483 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.538 -0.580 -13.162 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.767 -0.034 -12.039 1.00 0.00 H new ATOM 0 HE21 GLN A 12 12.366 -1.411 -11.541 1.00 0.00 H new ATOM 0 HE22 GLN A 12 12.305 -3.163 -11.759 1.00 0.00 H new ATOM 162 N CYS A 13 9.452 2.030 -8.541 1.00 0.00 N ATOM 163 CA CYS A 13 9.371 3.475 -8.364 1.00 0.00 C ATOM 164 C CYS A 13 8.027 4.009 -8.847 1.00 0.00 C ATOM 165 O CYS A 13 7.937 5.127 -9.354 1.00 0.00 O ATOM 166 CB CYS A 13 10.509 4.168 -9.117 1.00 0.00 C ATOM 167 SG CYS A 13 11.100 5.699 -8.326 1.00 0.00 S ATOM 0 H CYS A 13 9.577 1.505 -7.675 1.00 0.00 H new ATOM 0 HA CYS A 13 9.465 3.690 -7.300 1.00 0.00 H new ATOM 0 HB2 CYS A 13 11.344 3.474 -9.210 1.00 0.00 H new ATOM 0 HB3 CYS A 13 10.173 4.400 -10.128 1.00 0.00 H new ATOM 172 N LYS A 14 6.983 3.201 -8.687 1.00 0.00 N ATOM 173 CA LYS A 14 5.643 3.592 -9.108 1.00 0.00 C ATOM 174 C LYS A 14 4.611 3.226 -8.045 1.00 0.00 C ATOM 175 O LYS A 14 4.293 2.052 -7.854 1.00 0.00 O ATOM 176 CB LYS A 14 5.286 2.920 -10.435 1.00 0.00 C ATOM 177 CG LYS A 14 6.286 3.195 -11.545 1.00 0.00 C ATOM 178 CD LYS A 14 5.963 4.486 -12.279 1.00 0.00 C ATOM 179 CE LYS A 14 6.285 4.381 -13.761 1.00 0.00 C ATOM 180 NZ LYS A 14 5.286 5.100 -14.599 1.00 0.00 N ATOM 0 H LYS A 14 7.040 2.272 -8.269 1.00 0.00 H new ATOM 0 HA LYS A 14 5.632 4.674 -9.243 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.215 1.843 -10.280 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.301 3.262 -10.752 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.290 3.256 -11.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.285 2.364 -12.251 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.907 4.724 -12.151 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.530 5.307 -11.840 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.277 4.792 -13.947 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.315 3.331 -14.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.541 5.004 -15.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.343 4.692 -14.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.275 6.107 -14.339 1.00 0.00 H new ATOM 194 N LEU A 15 4.093 4.238 -7.358 1.00 0.00 N ATOM 195 CA LEU A 15 3.097 4.023 -6.315 1.00 0.00 C ATOM 196 C LEU A 15 1.850 3.354 -6.883 1.00 0.00 C ATOM 197 O LEU A 15 1.574 3.445 -8.079 1.00 0.00 O ATOM 198 CB LEU A 15 2.722 5.352 -5.656 1.00 0.00 C ATOM 199 CG LEU A 15 2.437 5.274 -4.155 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.714 5.487 -3.358 1.00 0.00 C ATOM 201 CD2 LEU A 15 1.382 6.296 -3.760 1.00 0.00 C ATOM 0 H LEU A 15 4.346 5.215 -7.505 1.00 0.00 H new ATOM 0 HA LEU A 15 3.531 3.363 -5.564 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.532 6.062 -5.820 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.841 5.752 -6.157 1.00 0.00 H new ATOM 0 HG LEU A 15 2.054 4.279 -3.928 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.492 5.428 -2.292 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.439 4.717 -3.621 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.127 6.469 -3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.191 6.227 -2.689 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.737 7.298 -4.001 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.460 6.097 -4.306 1.00 0.00 H new ATOM 213 N LYS A 16 1.098 2.681 -6.017 1.00 0.00 N ATOM 214 CA LYS A 16 -0.120 1.997 -6.433 1.00 0.00 C ATOM 215 C LYS A 16 -1.321 2.938 -6.374 1.00 0.00 C ATOM 216 O LYS A 16 -1.376 3.834 -5.531 1.00 0.00 O ATOM 217 CB LYS A 16 -0.371 0.775 -5.548 1.00 0.00 C ATOM 218 CG LYS A 16 0.674 -0.317 -5.708 1.00 0.00 C ATOM 219 CD LYS A 16 0.367 -1.212 -6.898 1.00 0.00 C ATOM 220 CE LYS A 16 1.178 -2.497 -6.852 1.00 0.00 C ATOM 221 NZ LYS A 16 0.487 -3.615 -7.552 1.00 0.00 N ATOM 0 H LYS A 16 1.311 2.595 -5.023 1.00 0.00 H new ATOM 0 HA LYS A 16 0.011 1.670 -7.464 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.397 1.091 -4.505 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.353 0.364 -5.781 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.658 0.135 -5.836 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.715 -0.919 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.696 -1.452 -6.910 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.583 -0.677 -7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.152 -2.328 -7.311 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.359 -2.775 -5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.072 -4.473 -7.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.432 -3.794 -7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.337 -3.360 -8.549 1.00 0.00 H new ATOM 235 N PRO A 17 -2.303 2.747 -7.272 1.00 0.00 N ATOM 236 CA PRO A 17 -3.506 3.584 -7.317 1.00 0.00 C ATOM 237 C PRO A 17 -4.203 3.669 -5.963 1.00 0.00 C ATOM 238 O PRO A 17 -4.306 2.675 -5.244 1.00 0.00 O ATOM 239 CB PRO A 17 -4.401 2.872 -8.334 1.00 0.00 C ATOM 240 CG PRO A 17 -3.459 2.112 -9.201 1.00 0.00 C ATOM 241 CD PRO A 17 -2.318 1.701 -8.313 1.00 0.00 C ATOM 0 HA PRO A 17 -3.273 4.615 -7.584 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.109 2.207 -7.840 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.986 3.585 -8.915 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.947 1.241 -9.637 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.107 2.728 -10.029 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -2.477 0.711 -7.886 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.376 1.664 -8.860 1.00 0.00 H new ATOM 249 N ALA A 18 -4.679 4.862 -5.621 1.00 0.00 N ATOM 250 CA ALA A 18 -5.366 5.075 -4.353 1.00 0.00 C ATOM 251 C ALA A 18 -6.605 4.193 -4.245 1.00 0.00 C ATOM 252 O ALA A 18 -7.699 4.589 -4.647 1.00 0.00 O ATOM 253 CB ALA A 18 -5.744 6.541 -4.199 1.00 0.00 C ATOM 0 H ALA A 18 -4.601 5.695 -6.204 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.685 4.799 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.256 6.687 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.843 7.154 -4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.404 6.834 -5.015 1.00 0.00 H new ATOM 259 N GLY A 19 -6.425 2.994 -3.701 1.00 0.00 N ATOM 260 CA GLY A 19 -7.537 2.074 -3.550 1.00 0.00 C ATOM 261 C GLY A 19 -7.082 0.639 -3.365 1.00 0.00 C ATOM 262 O GLY A 19 -7.775 -0.163 -2.740 1.00 0.00 O ATOM 0 H GLY A 19 -5.529 2.643 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.139 2.374 -2.692 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.179 2.138 -4.428 1.00 0.00 H new ATOM 266 N THR A 20 -5.913 0.316 -3.910 1.00 0.00 N ATOM 267 CA THR A 20 -5.366 -1.032 -3.802 1.00 0.00 C ATOM 268 C THR A 20 -5.166 -1.422 -2.341 1.00 0.00 C ATOM 269 O THR A 20 -5.204 -0.573 -1.450 1.00 0.00 O ATOM 270 CB THR A 20 -4.037 -1.126 -4.553 1.00 0.00 C ATOM 271 OG1 THR A 20 -4.014 -0.224 -5.645 1.00 0.00 O ATOM 272 CG2 THR A 20 -3.753 -2.510 -5.095 1.00 0.00 C ATOM 0 H THR A 20 -5.327 0.969 -4.430 1.00 0.00 H new ATOM 0 HA THR A 20 -6.079 -1.724 -4.250 1.00 0.00 H new ATOM 0 HB THR A 20 -3.271 -0.877 -3.818 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.328 -0.504 -6.286 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.796 -2.507 -5.616 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.716 -3.223 -4.271 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.543 -2.798 -5.789 1.00 0.00 H new ATOM 280 N THR A 21 -4.954 -2.712 -2.102 1.00 0.00 N ATOM 281 CA THR A 21 -4.748 -3.215 -0.749 1.00 0.00 C ATOM 282 C THR A 21 -3.292 -3.614 -0.532 1.00 0.00 C ATOM 283 O THR A 21 -2.754 -4.456 -1.251 1.00 0.00 O ATOM 284 CB THR A 21 -5.661 -4.413 -0.483 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.281 -5.079 0.708 1.00 0.00 O ATOM 286 CG2 THR A 21 -5.653 -5.432 -1.602 1.00 0.00 C ATOM 0 H THR A 21 -4.920 -3.428 -2.828 1.00 0.00 H new ATOM 0 HA THR A 21 -4.995 -2.416 -0.050 1.00 0.00 H new ATOM 0 HB THR A 21 -6.665 -3.997 -0.399 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.878 -5.841 0.861 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.321 -6.255 -1.349 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.990 -4.961 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.642 -5.815 -1.739 1.00 0.00 H new ATOM 294 N CYS A 22 -2.659 -3.003 0.464 1.00 0.00 N ATOM 295 CA CYS A 22 -1.264 -3.294 0.776 1.00 0.00 C ATOM 296 C CYS A 22 -1.107 -4.724 1.283 1.00 0.00 C ATOM 297 O CYS A 22 -1.262 -4.991 2.475 1.00 0.00 O ATOM 298 CB CYS A 22 -0.737 -2.309 1.822 1.00 0.00 C ATOM 299 SG CYS A 22 -1.169 -0.570 1.490 1.00 0.00 S ATOM 0 H CYS A 22 -3.089 -2.304 1.069 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.683 -3.186 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.129 -2.589 2.800 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.348 -2.399 1.876 1.00 0.00 H new ATOM 304 N TRP A 23 -0.799 -5.639 0.371 1.00 0.00 N ATOM 305 CA TRP A 23 -0.621 -7.043 0.726 1.00 0.00 C ATOM 306 C TRP A 23 -1.900 -7.619 1.324 1.00 0.00 C ATOM 307 O TRP A 23 -2.294 -7.262 2.434 1.00 0.00 O ATOM 308 CB TRP A 23 0.534 -7.197 1.717 1.00 0.00 C ATOM 309 CG TRP A 23 0.845 -8.624 2.049 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.252 -9.598 1.182 1.00 0.00 C ATOM 311 CD2 TRP A 23 0.774 -9.240 3.340 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.438 -10.781 1.855 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.151 -10.587 3.181 1.00 0.00 C ATOM 314 CE3 TRP A 23 0.428 -8.783 4.615 1.00 0.00 C ATOM 315 CZ2 TRP A 23 1.192 -11.480 4.249 1.00 0.00 C ATOM 316 CZ3 TRP A 23 0.469 -9.670 5.674 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.849 -11.005 5.486 1.00 0.00 C ATOM 0 H TRP A 23 -0.667 -5.434 -0.620 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.386 -7.595 -0.184 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.425 -6.726 1.302 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.289 -6.663 2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.405 -9.458 0.122 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.740 -11.660 1.436 1.00 0.00 H new ATOM 0 HE3 TRP A 23 0.134 -7.755 4.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.484 -12.510 4.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 0.204 -9.328 6.663 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.872 -11.673 6.334 1.00 0.00 H new ATOM 328 N ARG A 24 -2.545 -8.512 0.580 1.00 0.00 N ATOM 329 CA ARG A 24 -3.780 -9.138 1.037 1.00 0.00 C ATOM 330 C ARG A 24 -3.532 -10.580 1.468 1.00 0.00 C ATOM 331 O ARG A 24 -2.714 -11.284 0.875 1.00 0.00 O ATOM 332 CB ARG A 24 -4.836 -9.099 -0.069 1.00 0.00 C ATOM 333 CG ARG A 24 -4.303 -9.501 -1.434 1.00 0.00 C ATOM 334 CD ARG A 24 -5.417 -9.990 -2.345 1.00 0.00 C ATOM 335 NE ARG A 24 -5.505 -11.448 -2.369 1.00 0.00 N ATOM 336 CZ ARG A 24 -6.135 -12.138 -3.317 1.00 0.00 C ATOM 337 NH1 ARG A 24 -6.734 -11.507 -4.319 1.00 0.00 N ATOM 338 NH2 ARG A 24 -6.167 -13.462 -3.263 1.00 0.00 N ATOM 0 H ARG A 24 -2.233 -8.818 -0.342 1.00 0.00 H new ATOM 0 HA ARG A 24 -4.145 -8.578 1.898 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -5.657 -9.763 0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -5.248 -8.092 -0.131 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -3.802 -8.650 -1.895 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.556 -10.286 -1.317 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -6.368 -9.575 -2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.247 -9.621 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.057 -11.968 -1.615 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.713 -10.488 -4.365 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.215 -12.041 -5.043 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.709 -13.952 -2.495 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.650 -13.991 -3.990 1.00 0.00 H new ATOM 352 N THR A 25 -4.244 -11.014 2.503 1.00 0.00 N ATOM 353 CA THR A 25 -4.102 -12.372 3.013 1.00 0.00 C ATOM 354 C THR A 25 -5.467 -13.017 3.234 1.00 0.00 C ATOM 355 O THR A 25 -5.640 -13.831 4.140 1.00 0.00 O ATOM 356 CB THR A 25 -3.310 -12.368 4.321 1.00 0.00 C ATOM 357 OG1 THR A 25 -4.088 -11.832 5.377 1.00 0.00 O ATOM 358 CG2 THR A 25 -2.029 -11.565 4.243 1.00 0.00 C ATOM 0 H THR A 25 -4.925 -10.444 3.005 1.00 0.00 H new ATOM 0 HA THR A 25 -3.560 -12.957 2.270 1.00 0.00 H new ATOM 0 HB THR A 25 -3.056 -13.411 4.507 1.00 0.00 H new ATOM 0 HG1 THR A 25 -3.565 -11.840 6.205 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.516 -11.604 5.204 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.384 -11.983 3.470 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.263 -10.529 3.998 1.00 0.00 H new ATOM 366 N SER A 26 -6.432 -12.646 2.400 1.00 0.00 N ATOM 367 CA SER A 26 -7.782 -13.188 2.504 1.00 0.00 C ATOM 368 C SER A 26 -8.397 -12.860 3.861 1.00 0.00 C ATOM 369 O SER A 26 -9.144 -13.659 4.425 1.00 0.00 O ATOM 370 CB SER A 26 -7.764 -14.702 2.292 1.00 0.00 C ATOM 371 OG SER A 26 -8.909 -15.131 1.576 1.00 0.00 O ATOM 0 H SER A 26 -6.305 -11.972 1.645 1.00 0.00 H new ATOM 0 HA SER A 26 -8.392 -12.727 1.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.863 -14.985 1.747 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.725 -15.207 3.257 1.00 0.00 H new ATOM 0 HG SER A 26 -8.873 -16.102 1.452 1.00 0.00 H new ATOM 377 N VAL A 27 -8.077 -11.679 4.380 1.00 0.00 N ATOM 378 CA VAL A 27 -8.598 -11.245 5.671 1.00 0.00 C ATOM 379 C VAL A 27 -8.108 -9.842 6.017 1.00 0.00 C ATOM 380 O VAL A 27 -8.853 -9.031 6.568 1.00 0.00 O ATOM 381 CB VAL A 27 -8.192 -12.217 6.796 1.00 0.00 C ATOM 382 CG1 VAL A 27 -6.678 -12.278 6.934 1.00 0.00 C ATOM 383 CG2 VAL A 27 -8.839 -11.813 8.113 1.00 0.00 C ATOM 0 H VAL A 27 -7.460 -11.006 3.926 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.685 -11.235 5.589 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.549 -13.213 6.533 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.413 -12.970 7.734 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.241 -12.622 5.997 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.294 -11.286 7.171 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.540 -12.511 8.895 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.517 -10.807 8.383 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.924 -11.831 8.006 1.00 0.00 H new ATOM 387 N SER A 28 -6.852 -9.565 5.691 1.00 0.00 N ATOM 388 CA SER A 28 -6.259 -8.262 5.966 1.00 0.00 C ATOM 389 C SER A 28 -6.592 -7.268 4.858 1.00 0.00 C ATOM 390 O SER A 28 -6.235 -7.474 3.698 1.00 0.00 O ATOM 391 CB SER A 28 -4.742 -8.389 6.114 1.00 0.00 C ATOM 392 OG SER A 28 -4.399 -8.993 7.349 1.00 0.00 O ATOM 0 H SER A 28 -6.223 -10.226 5.235 1.00 0.00 H new ATOM 0 HA SER A 28 -6.678 -7.890 6.901 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.342 -8.982 5.292 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.283 -7.402 6.048 1.00 0.00 H new ATOM 0 HG SER A 28 -3.424 -9.064 7.419 1.00 0.00 H new ATOM 398 N SER A 29 -7.277 -6.189 5.223 1.00 0.00 N ATOM 399 CA SER A 29 -7.658 -5.163 4.260 1.00 0.00 C ATOM 400 C SER A 29 -7.402 -3.768 4.821 1.00 0.00 C ATOM 401 O SER A 29 -8.176 -3.265 5.636 1.00 0.00 O ATOM 402 CB SER A 29 -9.132 -5.311 3.881 1.00 0.00 C ATOM 403 OG SER A 29 -9.345 -4.986 2.518 1.00 0.00 O ATOM 0 H SER A 29 -7.580 -6.003 6.179 1.00 0.00 H new ATOM 0 HA SER A 29 -7.046 -5.293 3.367 1.00 0.00 H new ATOM 0 HB2 SER A 29 -9.458 -6.334 4.069 1.00 0.00 H new ATOM 0 HB3 SER A 29 -9.740 -4.662 4.512 1.00 0.00 H new ATOM 0 HG SER A 29 -9.956 -4.222 2.455 1.00 0.00 H new ATOM 409 N HIS A 30 -6.312 -3.149 4.380 1.00 0.00 N ATOM 410 CA HIS A 30 -5.955 -1.811 4.838 1.00 0.00 C ATOM 411 C HIS A 30 -6.289 -0.766 3.780 1.00 0.00 C ATOM 412 O HIS A 30 -6.631 0.372 4.103 1.00 0.00 O ATOM 413 CB HIS A 30 -4.465 -1.748 5.181 1.00 0.00 C ATOM 414 CG HIS A 30 -4.012 -2.852 6.086 1.00 0.00 C ATOM 415 ND1 HIS A 30 -2.702 -3.278 6.156 1.00 0.00 N ATOM 416 CD2 HIS A 30 -4.703 -3.619 6.963 1.00 0.00 C ATOM 417 CE1 HIS A 30 -2.607 -4.260 7.035 1.00 0.00 C ATOM 418 NE2 HIS A 30 -3.806 -4.485 7.539 1.00 0.00 N ATOM 0 H HIS A 30 -5.661 -3.552 3.706 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.537 -1.593 5.733 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.886 -1.785 4.258 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.250 -0.790 5.654 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.761 -3.560 7.170 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.702 -4.789 7.297 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.030 -5.189 8.243 1.00 0.00 H new ATOM 427 N TYR A 31 -6.188 -1.159 2.514 1.00 0.00 N ATOM 428 CA TYR A 31 -6.481 -0.256 1.407 1.00 0.00 C ATOM 429 C TYR A 31 -5.557 0.957 1.437 1.00 0.00 C ATOM 430 O TYR A 31 -5.726 1.860 2.256 1.00 0.00 O ATOM 431 CB TYR A 31 -7.940 0.199 1.464 1.00 0.00 C ATOM 432 CG TYR A 31 -8.933 -0.926 1.271 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.733 -1.894 0.295 1.00 0.00 C ATOM 434 CD2 TYR A 31 -10.070 -1.018 2.064 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.639 -2.922 0.115 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.979 -2.044 1.890 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.759 -2.993 0.915 1.00 0.00 C ATOM 438 OH TYR A 31 -11.662 -4.016 0.739 1.00 0.00 O ATOM 0 H TYR A 31 -5.905 -2.097 2.230 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.313 -0.797 0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.126 0.675 2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.106 0.955 0.697 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.856 -1.842 -0.333 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.246 -0.276 2.829 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.470 -3.666 -0.649 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.858 -2.102 2.515 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.394 -3.921 1.384 1.00 0.00 H new ATOM 448 N CYS A 32 -4.579 0.972 0.536 1.00 0.00 N ATOM 449 CA CYS A 32 -3.628 2.074 0.458 1.00 0.00 C ATOM 450 C CYS A 32 -4.343 3.390 0.170 1.00 0.00 C ATOM 451 O CYS A 32 -5.528 3.405 -0.165 1.00 0.00 O ATOM 452 CB CYS A 32 -2.585 1.799 -0.626 1.00 0.00 C ATOM 453 SG CYS A 32 -0.939 2.495 -0.269 1.00 0.00 S ATOM 0 H CYS A 32 -4.425 0.233 -0.150 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.126 2.157 1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.491 0.721 -0.759 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.943 2.207 -1.571 1.00 0.00 H new ATOM 458 N THR A 33 -3.615 4.495 0.301 1.00 0.00 N ATOM 459 CA THR A 33 -4.180 5.816 0.054 1.00 0.00 C ATOM 460 C THR A 33 -3.627 6.411 -1.237 1.00 0.00 C ATOM 461 O THR A 33 -4.309 7.174 -1.922 1.00 0.00 O ATOM 462 CB THR A 33 -3.879 6.749 1.229 1.00 0.00 C ATOM 463 OG1 THR A 33 -2.536 6.604 1.654 1.00 0.00 O ATOM 464 CG2 THR A 33 -4.770 6.507 2.428 1.00 0.00 C ATOM 0 H THR A 33 -2.633 4.501 0.577 1.00 0.00 H new ATOM 0 HA THR A 33 -5.260 5.709 -0.050 1.00 0.00 H new ATOM 0 HB THR A 33 -4.067 7.755 0.854 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.363 7.210 2.405 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.504 7.201 3.225 1.00 0.00 H new ATOM 0 HG22 THR A 33 -5.811 6.661 2.145 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.637 5.484 2.779 1.00 0.00 H new ATOM 472 N GLY A 34 -2.388 6.058 -1.562 1.00 0.00 N ATOM 473 CA GLY A 34 -1.765 6.567 -2.770 1.00 0.00 C ATOM 474 C GLY A 34 -0.901 7.784 -2.510 1.00 0.00 C ATOM 475 O GLY A 34 -0.719 8.625 -3.390 1.00 0.00 O ATOM 0 H GLY A 34 -1.804 5.429 -1.011 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.156 5.782 -3.219 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.539 6.823 -3.494 1.00 0.00 H new ATOM 479 N ARG A 35 -0.367 7.880 -1.296 1.00 0.00 N ATOM 480 CA ARG A 35 0.483 9.004 -0.921 1.00 0.00 C ATOM 481 C ARG A 35 1.923 8.550 -0.703 1.00 0.00 C ATOM 482 O ARG A 35 2.867 9.289 -0.986 1.00 0.00 O ATOM 483 CB ARG A 35 -0.050 9.673 0.347 1.00 0.00 C ATOM 484 CG ARG A 35 -1.058 10.777 0.075 1.00 0.00 C ATOM 485 CD ARG A 35 -0.374 12.120 -0.125 1.00 0.00 C ATOM 486 NE ARG A 35 -1.332 13.187 -0.401 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.034 14.484 -0.346 1.00 0.00 C ATOM 488 NH1 ARG A 35 0.193 14.877 -0.027 1.00 0.00 N ATOM 489 NH2 ARG A 35 -1.965 15.389 -0.612 1.00 0.00 N ATOM 0 H ARG A 35 -0.508 7.193 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 35 0.469 9.725 -1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.514 8.916 0.979 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.787 10.087 0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.640 10.529 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.758 10.845 0.907 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.200 12.370 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.334 12.047 -0.950 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.285 12.924 -0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.913 14.184 0.178 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.416 15.872 0.014 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.909 15.092 -0.859 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.737 16.382 -0.570 1.00 0.00 H new ATOM 503 N SER A 36 2.084 7.331 -0.199 1.00 0.00 N ATOM 504 CA SER A 36 3.409 6.779 0.057 1.00 0.00 C ATOM 505 C SER A 36 3.362 5.256 0.118 1.00 0.00 C ATOM 506 O SER A 36 2.287 4.656 0.093 1.00 0.00 O ATOM 507 CB SER A 36 3.972 7.336 1.365 1.00 0.00 C ATOM 508 OG SER A 36 3.623 8.699 1.532 1.00 0.00 O ATOM 0 H SER A 36 1.314 6.707 0.040 1.00 0.00 H new ATOM 0 HA SER A 36 4.062 7.071 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.592 6.755 2.205 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.057 7.232 1.371 1.00 0.00 H new ATOM 0 HG SER A 36 3.994 9.031 2.376 1.00 0.00 H new ATOM 514 N CYS A 37 4.535 4.636 0.198 1.00 0.00 N ATOM 515 CA CYS A 37 4.629 3.183 0.263 1.00 0.00 C ATOM 516 C CYS A 37 4.158 2.668 1.619 1.00 0.00 C ATOM 517 O CYS A 37 3.623 1.564 1.724 1.00 0.00 O ATOM 518 CB CYS A 37 6.068 2.732 0.005 1.00 0.00 C ATOM 519 SG CYS A 37 6.745 3.284 -1.594 1.00 0.00 S ATOM 0 H CYS A 37 5.434 5.118 0.219 1.00 0.00 H new ATOM 0 HA CYS A 37 3.981 2.767 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.704 3.108 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.110 1.644 0.049 1.00 0.00 H new ATOM 524 N GLU A 38 4.362 3.475 2.656 1.00 0.00 N ATOM 525 CA GLU A 38 3.958 3.101 4.007 1.00 0.00 C ATOM 526 C GLU A 38 2.457 2.839 4.074 1.00 0.00 C ATOM 527 O GLU A 38 1.657 3.610 3.544 1.00 0.00 O ATOM 528 CB GLU A 38 4.340 4.202 4.998 1.00 0.00 C ATOM 529 CG GLU A 38 4.457 3.714 6.433 1.00 0.00 C ATOM 530 CD GLU A 38 5.290 4.641 7.297 1.00 0.00 C ATOM 531 OE1 GLU A 38 6.434 4.951 6.903 1.00 0.00 O ATOM 532 OE2 GLU A 38 4.799 5.056 8.368 1.00 0.00 O ATOM 0 H GLU A 38 4.804 4.391 2.587 1.00 0.00 H new ATOM 0 HA GLU A 38 4.480 2.183 4.275 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.290 4.640 4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.594 4.995 4.952 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.460 3.620 6.864 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.902 2.719 6.440 1.00 0.00 H new ATOM 539 N CYS A 39 2.082 1.745 4.730 1.00 0.00 N ATOM 540 CA CYS A 39 0.676 1.381 4.867 1.00 0.00 C ATOM 541 C CYS A 39 0.327 1.097 6.326 1.00 0.00 C ATOM 542 O CYS A 39 0.406 -0.044 6.781 1.00 0.00 O ATOM 543 CB CYS A 39 0.360 0.155 4.008 1.00 0.00 C ATOM 544 SG CYS A 39 0.417 0.469 2.214 1.00 0.00 S ATOM 0 H CYS A 39 2.731 1.096 5.174 1.00 0.00 H new ATOM 0 HA CYS A 39 0.073 2.222 4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.068 -0.637 4.250 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.632 -0.213 4.270 1.00 0.00 H new ATOM 549 N PRO A 40 -0.066 2.138 7.082 1.00 0.00 N ATOM 550 CA PRO A 40 -0.428 1.994 8.496 1.00 0.00 C ATOM 551 C PRO A 40 -1.458 0.892 8.721 1.00 0.00 C ATOM 552 O PRO A 40 -2.234 0.561 7.825 1.00 0.00 O ATOM 553 CB PRO A 40 -1.020 3.360 8.852 1.00 0.00 C ATOM 554 CG PRO A 40 -0.391 4.307 7.891 1.00 0.00 C ATOM 555 CD PRO A 40 -0.188 3.533 6.618 1.00 0.00 C ATOM 0 HA PRO A 40 0.428 1.713 9.109 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.106 3.359 8.754 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.794 3.633 9.883 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.030 5.174 7.723 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.558 4.680 8.276 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.028 3.657 5.934 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.706 3.860 6.087 1.00 0.00 H new ATOM 563 N SER A 41 -1.458 0.327 9.924 1.00 0.00 N ATOM 564 CA SER A 41 -2.393 -0.738 10.268 1.00 0.00 C ATOM 565 C SER A 41 -3.723 -0.162 10.746 1.00 0.00 C ATOM 566 O SER A 41 -4.173 -0.447 11.856 1.00 0.00 O ATOM 567 CB SER A 41 -1.793 -1.641 11.348 1.00 0.00 C ATOM 568 OG SER A 41 -2.156 -2.995 11.140 1.00 0.00 O ATOM 0 H SER A 41 -0.821 0.589 10.677 1.00 0.00 H new ATOM 0 HA SER A 41 -2.578 -1.330 9.372 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.707 -1.547 11.343 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.136 -1.316 12.330 1.00 0.00 H new ATOM 0 HG SER A 41 -1.759 -3.552 11.842 1.00 0.00 H new ATOM 574 N TYR A 42 -4.347 0.651 9.899 1.00 0.00 N ATOM 575 CA TYR A 42 -5.625 1.267 10.234 1.00 0.00 C ATOM 576 C TYR A 42 -6.764 0.621 9.448 1.00 0.00 C ATOM 577 O TYR A 42 -7.224 1.166 8.445 1.00 0.00 O ATOM 578 CB TYR A 42 -5.581 2.769 9.948 1.00 0.00 C ATOM 579 CG TYR A 42 -6.477 3.585 10.853 1.00 0.00 C ATOM 580 CD1 TYR A 42 -7.843 3.338 10.915 1.00 0.00 C ATOM 581 CD2 TYR A 42 -5.957 4.602 11.644 1.00 0.00 C ATOM 582 CE1 TYR A 42 -8.665 4.082 11.740 1.00 0.00 C ATOM 583 CE2 TYR A 42 -6.773 5.350 12.471 1.00 0.00 C ATOM 584 CZ TYR A 42 -8.125 5.086 12.516 1.00 0.00 C ATOM 585 OH TYR A 42 -8.941 5.829 13.339 1.00 0.00 O ATOM 0 H TYR A 42 -3.988 0.898 8.977 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.807 1.111 11.297 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -4.555 3.121 10.054 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -5.872 2.942 8.912 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -8.269 2.552 10.309 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -4.898 4.811 11.612 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -9.725 3.878 11.777 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -6.353 6.138 13.079 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.404 6.494 13.818 1.00 0.00 H new ATOM 595 N PRO A 43 -7.235 -0.555 9.897 1.00 0.00 N ATOM 596 CA PRO A 43 -8.326 -1.274 9.231 1.00 0.00 C ATOM 597 C PRO A 43 -9.667 -0.567 9.389 1.00 0.00 C ATOM 598 O PRO A 43 -9.726 0.584 9.822 1.00 0.00 O ATOM 599 CB PRO A 43 -8.347 -2.628 9.944 1.00 0.00 C ATOM 600 CG PRO A 43 -7.767 -2.357 11.289 1.00 0.00 C ATOM 601 CD PRO A 43 -6.743 -1.275 11.087 1.00 0.00 C ATOM 0 HA PRO A 43 -8.169 -1.347 8.155 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.362 -3.019 10.022 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.760 -3.370 9.402 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.539 -2.038 11.990 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.310 -3.255 11.705 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.676 -0.618 11.954 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.748 -1.689 10.923 1.00 0.00 H new ATOM 609 N GLY A 44 -10.743 -1.264 9.037 1.00 0.00 N ATOM 610 CA GLY A 44 -12.069 -0.686 9.147 1.00 0.00 C ATOM 611 C GLY A 44 -13.167 -1.705 8.912 1.00 0.00 C ATOM 612 O GLY A 44 -14.185 -1.701 9.604 1.00 0.00 O ATOM 0 H GLY A 44 -10.720 -2.218 8.678 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -12.190 -0.248 10.138 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -12.170 0.125 8.426 1.00 0.00 H new ATOM 616 N ASN A 45 -12.960 -2.579 7.933 1.00 0.00 N ATOM 617 CA ASN A 45 -13.941 -3.609 7.608 1.00 0.00 C ATOM 618 C ASN A 45 -13.866 -4.765 8.600 1.00 0.00 C ATOM 619 O ASN A 45 -12.781 -5.161 9.025 1.00 0.00 O ATOM 620 CB ASN A 45 -13.716 -4.127 6.186 1.00 0.00 C ATOM 621 CG ASN A 45 -14.769 -5.131 5.763 1.00 0.00 C ATOM 622 OD1 ASN A 45 -15.751 -5.355 6.472 1.00 0.00 O ATOM 623 ND2 ASN A 45 -14.571 -5.743 4.601 1.00 0.00 N ATOM 0 H ASN A 45 -12.123 -2.595 7.351 1.00 0.00 H new ATOM 0 HA ASN A 45 -14.933 -3.163 7.672 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -13.719 -3.287 5.492 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -12.731 -4.589 6.122 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -15.247 -6.429 4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.743 -5.527 4.045 1.00 0.00 H new ATOM 630 N GLY A 46 -15.026 -5.300 8.966 1.00 0.00 N ATOM 631 CA GLY A 46 -15.069 -6.405 9.906 1.00 0.00 C ATOM 632 C GLY A 46 -16.419 -7.093 9.931 1.00 0.00 C ATOM 633 O GLY A 46 -17.250 -6.802 9.045 1.00 0.00 O ATOM 634 OXT GLY A 46 -16.646 -7.923 10.836 1.00 0.00 O ATOM 0 H GLY A 46 -15.937 -4.988 8.629 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.300 -7.131 9.644 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.833 -6.038 10.905 1.00 0.00 H new TER 638 GLY A 46