USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 327 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 ASN : amide:sc= -0.543 X(o=-0.54,f=-0.19) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -116:sc= -0.89 (180deg=-3.26!) USER MOD Single : A 2 SER OG : rot -60:sc= 1.33 USER MOD Single : A 6 ASN : amide:sc= -1.76 X(o=-1.8,f=-1.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.984 USER MOD Single : A 13 TYR OH : rot 153:sc= -8.33! USER MOD Single : A 14 ASN :FLIP amide:sc= -2 F(o=-2.7!,f=-2) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0.127 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 41:sc= -7.62! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 15:sc= -2.56 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.562 1.451 -0.711 1.00 0.00 N ATOM 2 CA LYS A 1 -5.912 1.662 -2.030 1.00 0.00 C ATOM 3 C LYS A 1 -4.390 1.593 -1.910 1.00 0.00 C ATOM 4 O LYS A 1 -3.782 0.565 -2.209 1.00 0.00 O ATOM 5 CB LYS A 1 -6.349 3.028 -2.573 1.00 0.00 C ATOM 6 CG LYS A 1 -7.209 2.945 -3.825 1.00 0.00 C ATOM 7 CD LYS A 1 -6.518 2.166 -4.935 1.00 0.00 C ATOM 8 CE LYS A 1 -5.199 2.807 -5.337 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.130 1.792 -5.553 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.595 1.503 -0.821 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.300 0.515 -0.340 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.247 2.187 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.219 0.873 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.903 3.556 -1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.462 3.622 -2.792 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.158 2.468 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.438 3.951 -4.176 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.339 1.143 -4.604 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.175 2.110 -5.803 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.340 3.385 -6.250 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -4.884 3.506 -4.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.374 1.929 -4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.531 0.838 -5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -3.738 1.899 -6.510 1.00 0.00 H new ATOM 25 N SER A 2 -3.783 2.689 -1.464 1.00 0.00 N ATOM 26 CA SER A 2 -2.335 2.752 -1.295 1.00 0.00 C ATOM 27 C SER A 2 -1.606 2.518 -2.617 1.00 0.00 C ATOM 28 O SER A 2 -2.108 1.831 -3.506 1.00 0.00 O ATOM 29 CB SER A 2 -1.879 1.724 -0.257 1.00 0.00 C ATOM 30 OG SER A 2 -1.694 0.448 -0.846 1.00 0.00 O ATOM 0 H SER A 2 -4.273 3.548 -1.213 1.00 0.00 H new ATOM 0 HA SER A 2 -2.084 3.754 -0.945 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.947 2.055 0.201 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.619 1.656 0.540 1.00 0.00 H new ATOM 0 HG SER A 2 -2.540 0.142 -1.235 1.00 0.00 H new ATOM 36 N CYS A 3 -0.413 3.093 -2.729 1.00 0.00 N ATOM 37 CA CYS A 3 0.406 2.953 -3.931 1.00 0.00 C ATOM 38 C CYS A 3 1.756 2.335 -3.576 1.00 0.00 C ATOM 39 O CYS A 3 2.316 2.631 -2.524 1.00 0.00 O ATOM 40 CB CYS A 3 0.609 4.318 -4.597 1.00 0.00 C ATOM 41 SG CYS A 3 -0.162 4.470 -6.242 1.00 0.00 S ATOM 0 H CYS A 3 0.011 3.664 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.109 2.296 -4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.203 5.092 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.678 4.509 -4.690 1.00 0.00 H new ATOM 46 N CYS A 4 2.276 1.471 -4.447 1.00 0.00 N ATOM 47 CA CYS A 4 3.559 0.822 -4.186 1.00 0.00 C ATOM 48 C CYS A 4 4.406 0.730 -5.453 1.00 0.00 C ATOM 49 O CYS A 4 3.902 0.390 -6.521 1.00 0.00 O ATOM 50 CB CYS A 4 3.334 -0.579 -3.617 1.00 0.00 C ATOM 51 SG CYS A 4 4.560 -1.077 -2.363 1.00 0.00 S ATOM 0 H CYS A 4 1.835 1.207 -5.328 1.00 0.00 H new ATOM 0 HA CYS A 4 4.097 1.431 -3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.339 -0.625 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.353 -1.299 -4.435 1.00 0.00 H new ATOM 56 N PRO A 5 5.715 1.025 -5.350 1.00 0.00 N ATOM 57 CA PRO A 5 6.625 0.965 -6.497 1.00 0.00 C ATOM 58 C PRO A 5 6.820 -0.455 -7.023 1.00 0.00 C ATOM 59 O PRO A 5 7.416 -0.653 -8.082 1.00 0.00 O ATOM 60 CB PRO A 5 7.942 1.516 -5.944 1.00 0.00 C ATOM 61 CG PRO A 5 7.862 1.294 -4.475 1.00 0.00 C ATOM 62 CD PRO A 5 6.411 1.435 -4.116 1.00 0.00 C ATOM 0 HA PRO A 5 6.235 1.527 -7.346 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.799 0.999 -6.376 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.057 2.574 -6.178 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.236 0.306 -4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.470 2.021 -3.936 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.142 0.800 -3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.164 2.459 -3.836 1.00 0.00 H new ATOM 70 N ASN A 6 6.317 -1.444 -6.286 1.00 0.00 N ATOM 71 CA ASN A 6 6.445 -2.835 -6.696 1.00 0.00 C ATOM 72 C ASN A 6 5.388 -3.695 -6.017 1.00 0.00 C ATOM 73 O ASN A 6 5.208 -3.626 -4.801 1.00 0.00 O ATOM 74 CB ASN A 6 7.841 -3.363 -6.360 1.00 0.00 C ATOM 75 CG ASN A 6 8.899 -2.851 -7.318 1.00 0.00 C ATOM 76 OD1 ASN A 6 9.047 -3.362 -8.428 1.00 0.00 O ATOM 77 ND2 ASN A 6 9.642 -1.836 -6.893 1.00 0.00 N ATOM 0 H ASN A 6 5.820 -1.306 -5.406 1.00 0.00 H new ATOM 0 HA ASN A 6 6.297 -2.887 -7.775 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.103 -3.069 -5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.830 -4.453 -6.384 1.00 0.00 H new ATOM 0 HD21 ASN A 6 10.370 -1.450 -7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 6 9.485 -1.443 -5.965 1.00 0.00 H new ATOM 84 N THR A 7 4.688 -4.508 -6.805 1.00 0.00 N ATOM 85 CA THR A 7 3.649 -5.381 -6.266 1.00 0.00 C ATOM 86 C THR A 7 4.166 -6.147 -5.052 1.00 0.00 C ATOM 87 O THR A 7 3.397 -6.509 -4.162 1.00 0.00 O ATOM 88 CB THR A 7 3.148 -6.357 -7.334 1.00 0.00 C ATOM 89 OG1 THR A 7 2.537 -7.488 -6.736 1.00 0.00 O ATOM 90 CG2 THR A 7 4.239 -6.861 -8.256 1.00 0.00 C ATOM 0 H THR A 7 4.821 -4.580 -7.814 1.00 0.00 H new ATOM 0 HA THR A 7 2.813 -4.755 -5.953 1.00 0.00 H new ATOM 0 HB THR A 7 2.433 -5.785 -7.926 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.223 -8.098 -7.436 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.810 -7.547 -8.986 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.695 -6.018 -8.775 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.998 -7.381 -7.671 1.00 0.00 H new ATOM 98 N THR A 8 5.478 -6.376 -5.013 1.00 0.00 N ATOM 99 CA THR A 8 6.092 -7.081 -3.895 1.00 0.00 C ATOM 100 C THR A 8 5.711 -6.408 -2.583 1.00 0.00 C ATOM 101 O THR A 8 5.445 -7.076 -1.585 1.00 0.00 O ATOM 102 CB THR A 8 7.612 -7.111 -4.047 1.00 0.00 C ATOM 103 OG1 THR A 8 8.062 -6.002 -4.805 1.00 0.00 O ATOM 104 CG2 THR A 8 8.120 -8.366 -4.723 1.00 0.00 C ATOM 0 H THR A 8 6.131 -6.084 -5.740 1.00 0.00 H new ATOM 0 HA THR A 8 5.726 -8.108 -3.889 1.00 0.00 H new ATOM 0 HB THR A 8 8.005 -7.080 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.038 -6.038 -4.890 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.206 -8.324 -4.800 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.831 -9.238 -4.136 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.689 -8.442 -5.721 1.00 0.00 H new ATOM 112 N GLY A 9 5.659 -5.079 -2.605 1.00 0.00 N ATOM 113 CA GLY A 9 5.278 -4.333 -1.424 1.00 0.00 C ATOM 114 C GLY A 9 3.775 -4.287 -1.285 1.00 0.00 C ATOM 115 O GLY A 9 3.225 -4.571 -0.217 1.00 0.00 O ATOM 0 H GLY A 9 5.875 -4.507 -3.422 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.716 -4.794 -0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.674 -3.319 -1.484 1.00 0.00 H new ATOM 119 N ARG A 10 3.103 -3.958 -2.387 1.00 0.00 N ATOM 120 CA ARG A 10 1.654 -3.911 -2.404 1.00 0.00 C ATOM 121 C ARG A 10 1.074 -5.236 -1.919 1.00 0.00 C ATOM 122 O ARG A 10 -0.049 -5.286 -1.424 1.00 0.00 O ATOM 123 CB ARG A 10 1.143 -3.602 -3.799 1.00 0.00 C ATOM 124 CG ARG A 10 -0.254 -3.045 -3.763 1.00 0.00 C ATOM 125 CD ARG A 10 -0.382 -1.767 -4.559 1.00 0.00 C ATOM 126 NE ARG A 10 -1.635 -1.764 -5.279 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.164 -0.698 -5.870 1.00 0.00 C ATOM 128 NH1 ARG A 10 -1.556 0.478 -5.797 1.00 0.00 N ATOM 129 NH2 ARG A 10 -3.310 -0.809 -6.530 1.00 0.00 N ATOM 0 H ARG A 10 3.544 -3.721 -3.276 1.00 0.00 H new ATOM 0 HA ARG A 10 1.332 -3.116 -1.732 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.809 -2.886 -4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.159 -4.509 -4.403 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.949 -3.787 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.541 -2.857 -2.729 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.333 -0.906 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.450 -1.678 -5.258 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.150 -2.643 -5.338 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.678 0.567 -5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.966 1.293 -6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.783 -1.711 -6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.718 0.008 -6.984 1.00 0.00 H new ATOM 143 N ASN A 11 1.855 -6.306 -2.055 1.00 0.00 N ATOM 144 CA ASN A 11 1.428 -7.626 -1.621 1.00 0.00 C ATOM 145 C ASN A 11 1.297 -7.668 -0.107 1.00 0.00 C ATOM 146 O ASN A 11 0.293 -8.139 0.421 1.00 0.00 O ATOM 147 CB ASN A 11 2.429 -8.679 -2.093 1.00 0.00 C ATOM 148 CG ASN A 11 2.061 -9.270 -3.439 1.00 0.00 C ATOM 149 OD1 ASN A 11 0.930 -9.709 -3.650 1.00 0.00 O ATOM 150 ND2 ASN A 11 3.019 -9.284 -4.359 1.00 0.00 N ATOM 0 H ASN A 11 2.789 -6.280 -2.464 1.00 0.00 H new ATOM 0 HA ASN A 11 0.454 -7.842 -2.060 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.420 -8.230 -2.156 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.487 -9.477 -1.353 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.832 -9.669 -5.285 1.00 0.00 H new ATOM 0 HD22 ASN A 11 3.942 -8.909 -4.140 1.00 0.00 H new ATOM 157 N ILE A 12 2.309 -7.160 0.590 1.00 0.00 N ATOM 158 CA ILE A 12 2.276 -7.135 2.045 1.00 0.00 C ATOM 159 C ILE A 12 1.200 -6.180 2.524 1.00 0.00 C ATOM 160 O ILE A 12 0.469 -6.483 3.459 1.00 0.00 O ATOM 161 CB ILE A 12 3.638 -6.729 2.650 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.693 -7.786 2.330 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.524 -6.535 4.157 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.465 -7.498 1.065 1.00 0.00 C ATOM 0 H ILE A 12 3.153 -6.765 0.175 1.00 0.00 H new ATOM 0 HA ILE A 12 2.051 -8.147 2.382 1.00 0.00 H new ATOM 0 HB ILE A 12 3.942 -5.781 2.206 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.391 -7.857 3.165 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.207 -8.757 2.237 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.495 -6.249 4.562 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.798 -5.750 4.369 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.198 -7.466 4.620 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.197 -8.288 0.898 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.777 -7.456 0.221 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.979 -6.542 1.162 1.00 0.00 H new ATOM 176 N TYR A 13 1.097 -5.032 1.867 1.00 0.00 N ATOM 177 CA TYR A 13 0.094 -4.046 2.223 1.00 0.00 C ATOM 178 C TYR A 13 -1.306 -4.613 1.999 1.00 0.00 C ATOM 179 O TYR A 13 -2.181 -4.512 2.865 1.00 0.00 O ATOM 180 CB TYR A 13 0.300 -2.784 1.388 1.00 0.00 C ATOM 181 CG TYR A 13 -0.148 -1.515 2.074 1.00 0.00 C ATOM 182 CD1 TYR A 13 -1.472 -1.099 2.016 1.00 0.00 C ATOM 183 CD2 TYR A 13 0.757 -0.729 2.777 1.00 0.00 C ATOM 184 CE1 TYR A 13 -1.882 0.063 2.641 1.00 0.00 C ATOM 185 CE2 TYR A 13 0.355 0.434 3.403 1.00 0.00 C ATOM 186 CZ TYR A 13 -0.964 0.826 3.333 1.00 0.00 C ATOM 187 OH TYR A 13 -1.368 1.985 3.954 1.00 0.00 O ATOM 0 H TYR A 13 1.696 -4.764 1.086 1.00 0.00 H new ATOM 0 HA TYR A 13 0.196 -3.794 3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.357 -2.695 1.136 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.244 -2.889 0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.192 -1.693 1.474 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.792 -1.033 2.835 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.915 0.372 2.588 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.071 1.034 3.945 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.778 2.172 4.714 1.00 0.00 H new ATOM 197 N ASN A 14 -1.502 -5.220 0.833 1.00 0.00 N ATOM 198 CA ASN A 14 -2.778 -5.813 0.477 1.00 0.00 C ATOM 199 C ASN A 14 -3.117 -6.975 1.404 1.00 0.00 C ATOM 200 O ASN A 14 -4.187 -6.998 2.012 1.00 0.00 O ATOM 201 CB ASN A 14 -2.742 -6.290 -0.972 1.00 0.00 C ATOM 202 CG ASN A 14 -3.126 -5.196 -1.950 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.249 -4.210 -2.111 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.198 -5.235 -2.554 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.783 -5.312 0.115 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.553 -5.054 0.587 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.741 -6.650 -1.208 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.421 -7.135 -1.091 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.842 -6.011 -2.400 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.442 -4.491 -3.208 1.00 0.00 H new ATOM 211 N THR A 15 -2.205 -7.940 1.517 1.00 0.00 N ATOM 212 CA THR A 15 -2.437 -9.090 2.386 1.00 0.00 C ATOM 213 C THR A 15 -2.591 -8.635 3.829 1.00 0.00 C ATOM 214 O THR A 15 -3.470 -9.106 4.551 1.00 0.00 O ATOM 215 CB THR A 15 -1.300 -10.100 2.267 1.00 0.00 C ATOM 216 OG1 THR A 15 -1.589 -11.269 3.014 1.00 0.00 O ATOM 217 CG2 THR A 15 0.035 -9.570 2.742 1.00 0.00 C ATOM 0 H THR A 15 -1.312 -7.949 1.025 1.00 0.00 H new ATOM 0 HA THR A 15 -3.359 -9.578 2.070 1.00 0.00 H new ATOM 0 HB THR A 15 -1.223 -10.317 1.202 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.849 -11.906 2.924 1.00 0.00 H new ATOM 0 HG21 THR A 15 0.795 -10.343 2.627 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.312 -8.698 2.149 1.00 0.00 H new ATOM 0 HG23 THR A 15 -0.039 -9.287 3.792 1.00 0.00 H new ATOM 225 N CYS A 16 -1.743 -7.696 4.236 1.00 0.00 N ATOM 226 CA CYS A 16 -1.792 -7.150 5.582 1.00 0.00 C ATOM 227 C CYS A 16 -3.213 -6.711 5.907 1.00 0.00 C ATOM 228 O CYS A 16 -3.803 -7.155 6.892 1.00 0.00 O ATOM 229 CB CYS A 16 -0.825 -5.970 5.684 1.00 0.00 C ATOM 230 SG CYS A 16 -1.177 -4.790 7.024 1.00 0.00 S ATOM 0 H CYS A 16 -1.011 -7.298 3.648 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.494 -7.913 6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.184 -6.359 5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.834 -5.432 4.736 1.00 0.00 H new ATOM 235 N ARG A 17 -3.764 -5.852 5.055 1.00 0.00 N ATOM 236 CA ARG A 17 -5.125 -5.377 5.242 1.00 0.00 C ATOM 237 C ARG A 17 -6.093 -6.555 5.214 1.00 0.00 C ATOM 238 O ARG A 17 -7.051 -6.608 5.987 1.00 0.00 O ATOM 239 CB ARG A 17 -5.491 -4.364 4.154 1.00 0.00 C ATOM 240 CG ARG A 17 -5.471 -2.922 4.635 1.00 0.00 C ATOM 241 CD ARG A 17 -6.597 -2.111 4.013 1.00 0.00 C ATOM 242 NE ARG A 17 -7.908 -2.522 4.510 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.360 -2.239 5.729 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.611 -1.546 6.578 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.564 -2.650 6.101 1.00 0.00 N ATOM 0 H ARG A 17 -3.290 -5.474 4.234 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.196 -4.883 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.796 -4.470 3.321 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.485 -4.597 3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.561 -2.898 5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.513 -2.467 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.443 -1.053 4.228 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.569 -2.224 2.929 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.512 -3.057 3.886 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.684 -1.227 6.297 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.963 -1.332 7.511 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.144 -3.183 5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.911 -2.433 7.035 1.00 0.00 H new ATOM 259 N LEU A 18 -5.822 -7.508 4.323 1.00 0.00 N ATOM 260 CA LEU A 18 -6.658 -8.694 4.197 1.00 0.00 C ATOM 261 C LEU A 18 -6.621 -9.528 5.474 1.00 0.00 C ATOM 262 O LEU A 18 -7.476 -10.388 5.688 1.00 0.00 O ATOM 263 CB LEU A 18 -6.202 -9.535 3.002 1.00 0.00 C ATOM 264 CG LEU A 18 -7.060 -9.390 1.745 1.00 0.00 C ATOM 265 CD1 LEU A 18 -6.542 -10.294 0.638 1.00 0.00 C ATOM 266 CD2 LEU A 18 -8.516 -9.704 2.056 1.00 0.00 C ATOM 0 H LEU A 18 -5.031 -7.479 3.680 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.686 -8.371 4.033 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.175 -9.263 2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.192 -10.584 3.298 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.997 -8.358 1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.165 -10.177 -0.249 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.514 -10.022 0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.575 -11.332 0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.113 -9.596 1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -8.597 -10.727 2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.882 -9.015 2.817 1.00 0.00 H new ATOM 278 N GLY A 19 -5.632 -9.267 6.324 1.00 0.00 N ATOM 279 CA GLY A 19 -5.513 -9.998 7.566 1.00 0.00 C ATOM 280 C GLY A 19 -5.844 -9.140 8.770 1.00 0.00 C ATOM 281 O GLY A 19 -5.479 -9.474 9.897 1.00 0.00 O ATOM 0 H GLY A 19 -4.912 -8.561 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.179 -10.861 7.543 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.497 -10.382 7.664 1.00 0.00 H new ATOM 285 N GLY A 20 -6.536 -8.027 8.534 1.00 0.00 N ATOM 286 CA GLY A 20 -6.898 -7.142 9.621 1.00 0.00 C ATOM 287 C GLY A 20 -5.699 -6.415 10.195 1.00 0.00 C ATOM 288 O GLY A 20 -5.382 -6.558 11.376 1.00 0.00 O ATOM 0 H GLY A 20 -6.850 -7.726 7.611 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.626 -6.413 9.266 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.382 -7.718 10.409 1.00 0.00 H new ATOM 292 N GLY A 21 -5.035 -5.629 9.356 1.00 0.00 N ATOM 293 CA GLY A 21 -3.877 -4.880 9.789 1.00 0.00 C ATOM 294 C GLY A 21 -3.900 -3.461 9.267 1.00 0.00 C ATOM 295 O GLY A 21 -4.014 -3.237 8.062 1.00 0.00 O ATOM 0 H GLY A 21 -5.283 -5.498 8.375 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.839 -4.866 10.878 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.971 -5.379 9.445 1.00 0.00 H new ATOM 299 N SER A 22 -3.804 -2.502 10.180 1.00 0.00 N ATOM 300 CA SER A 22 -3.823 -1.085 9.821 1.00 0.00 C ATOM 301 C SER A 22 -2.973 -0.819 8.585 1.00 0.00 C ATOM 302 O SER A 22 -2.053 -1.574 8.279 1.00 0.00 O ATOM 303 CB SER A 22 -3.326 -0.227 10.985 1.00 0.00 C ATOM 304 OG SER A 22 -3.312 -0.964 12.196 1.00 0.00 O ATOM 0 H SER A 22 -3.712 -2.679 11.180 1.00 0.00 H new ATOM 0 HA SER A 22 -4.855 -0.816 9.596 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.323 0.139 10.768 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.968 0.647 11.096 1.00 0.00 H new ATOM 0 HG SER A 22 -2.989 -0.392 12.923 1.00 0.00 H new ATOM 310 N ARG A 23 -3.295 0.255 7.878 1.00 0.00 N ATOM 311 CA ARG A 23 -2.571 0.620 6.670 1.00 0.00 C ATOM 312 C ARG A 23 -1.123 0.976 6.981 1.00 0.00 C ATOM 313 O ARG A 23 -0.221 0.714 6.186 1.00 0.00 O ATOM 314 CB ARG A 23 -3.269 1.792 5.979 1.00 0.00 C ATOM 315 CG ARG A 23 -3.946 1.411 4.672 1.00 0.00 C ATOM 316 CD ARG A 23 -5.460 1.511 4.776 1.00 0.00 C ATOM 317 NE ARG A 23 -5.887 2.786 5.347 1.00 0.00 N ATOM 318 CZ ARG A 23 -5.910 3.931 4.670 1.00 0.00 C ATOM 319 NH1 ARG A 23 -5.533 3.966 3.398 1.00 0.00 N ATOM 320 NH2 ARG A 23 -6.312 5.045 5.266 1.00 0.00 N ATOM 0 H ARG A 23 -4.055 0.890 8.122 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.567 -0.240 6.001 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.014 2.211 6.656 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.538 2.576 5.785 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.592 2.064 3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.666 0.393 4.400 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.900 1.392 3.786 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.836 0.694 5.392 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.185 2.799 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.223 3.112 2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.553 4.847 2.884 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.603 5.024 6.243 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.330 5.923 4.747 1.00 0.00 H new ATOM 334 N GLU A 24 -0.915 1.581 8.137 1.00 0.00 N ATOM 335 CA GLU A 24 0.418 1.988 8.565 1.00 0.00 C ATOM 336 C GLU A 24 1.285 0.786 8.921 1.00 0.00 C ATOM 337 O GLU A 24 2.476 0.759 8.609 1.00 0.00 O ATOM 338 CB GLU A 24 0.318 2.942 9.757 1.00 0.00 C ATOM 339 CG GLU A 24 -0.937 3.800 9.737 1.00 0.00 C ATOM 340 CD GLU A 24 -0.817 5.036 10.607 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.226 5.719 10.526 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.765 5.321 11.369 1.00 0.00 O ATOM 0 H GLU A 24 -1.655 1.804 8.802 1.00 0.00 H new ATOM 0 HA GLU A 24 0.894 2.503 7.731 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.339 2.363 10.680 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.193 3.591 9.768 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.149 4.102 8.711 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.785 3.204 10.075 1.00 0.00 H new ATOM 349 N ARG A 25 0.690 -0.208 9.575 1.00 0.00 N ATOM 350 CA ARG A 25 1.428 -1.404 9.967 1.00 0.00 C ATOM 351 C ARG A 25 2.101 -2.045 8.759 1.00 0.00 C ATOM 352 O ARG A 25 3.277 -2.404 8.807 1.00 0.00 O ATOM 353 CB ARG A 25 0.493 -2.410 10.642 1.00 0.00 C ATOM 354 CG ARG A 25 1.198 -3.670 11.118 1.00 0.00 C ATOM 355 CD ARG A 25 0.203 -4.746 11.520 1.00 0.00 C ATOM 356 NE ARG A 25 0.821 -6.069 11.577 1.00 0.00 N ATOM 357 CZ ARG A 25 1.587 -6.487 12.582 1.00 0.00 C ATOM 358 NH1 ARG A 25 1.831 -5.691 13.615 1.00 0.00 N ATOM 359 NH2 ARG A 25 2.109 -7.706 12.554 1.00 0.00 N ATOM 0 H ARG A 25 -0.294 -0.209 9.843 1.00 0.00 H new ATOM 0 HA ARG A 25 2.201 -1.109 10.677 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.010 -1.930 11.493 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.296 -2.687 9.942 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.844 -4.048 10.326 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.840 -3.431 11.966 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.221 -4.502 12.494 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.622 -4.761 10.808 1.00 0.00 H new ATOM 0 HE ARG A 25 0.656 -6.710 10.801 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.431 -4.753 13.642 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.419 -6.017 14.382 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.923 -8.322 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.696 -8.027 13.324 1.00 0.00 H new ATOM 373 N CYS A 26 1.349 -2.174 7.673 1.00 0.00 N ATOM 374 CA CYS A 26 1.880 -2.761 6.446 1.00 0.00 C ATOM 375 C CYS A 26 2.882 -1.814 5.802 1.00 0.00 C ATOM 376 O CYS A 26 3.917 -2.242 5.291 1.00 0.00 O ATOM 377 CB CYS A 26 0.767 -3.101 5.442 1.00 0.00 C ATOM 378 SG CYS A 26 -0.933 -3.004 6.098 1.00 0.00 S ATOM 0 H CYS A 26 0.373 -1.882 7.615 1.00 0.00 H new ATOM 0 HA CYS A 26 2.377 -3.692 6.720 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.849 -2.425 4.591 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.936 -4.110 5.065 1.00 0.00 H new ATOM 383 N ALA A 27 2.570 -0.520 5.836 1.00 0.00 N ATOM 384 CA ALA A 27 3.448 0.490 5.259 1.00 0.00 C ATOM 385 C ALA A 27 4.864 0.340 5.802 1.00 0.00 C ATOM 386 O ALA A 27 5.832 0.320 5.041 1.00 0.00 O ATOM 387 CB ALA A 27 2.907 1.885 5.539 1.00 0.00 C ATOM 0 H ALA A 27 1.718 -0.149 6.256 1.00 0.00 H new ATOM 0 HA ALA A 27 3.481 0.346 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.574 2.628 5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.914 1.985 5.100 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.845 2.042 6.616 1.00 0.00 H new ATOM 393 N SER A 28 4.976 0.215 7.120 1.00 0.00 N ATOM 394 CA SER A 28 6.272 0.043 7.758 1.00 0.00 C ATOM 395 C SER A 28 6.842 -1.337 7.438 1.00 0.00 C ATOM 396 O SER A 28 8.054 -1.548 7.486 1.00 0.00 O ATOM 397 CB SER A 28 6.150 0.223 9.272 1.00 0.00 C ATOM 398 OG SER A 28 7.427 0.316 9.880 1.00 0.00 O ATOM 0 H SER A 28 4.186 0.230 7.765 1.00 0.00 H new ATOM 0 HA SER A 28 6.951 0.802 7.370 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.574 1.123 9.489 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.601 -0.617 9.698 1.00 0.00 H new ATOM 0 HG SER A 28 7.321 0.432 10.847 1.00 0.00 H new ATOM 404 N LEU A 29 5.952 -2.272 7.112 1.00 0.00 N ATOM 405 CA LEU A 29 6.347 -3.636 6.783 1.00 0.00 C ATOM 406 C LEU A 29 7.073 -3.690 5.442 1.00 0.00 C ATOM 407 O LEU A 29 8.214 -4.145 5.361 1.00 0.00 O ATOM 408 CB LEU A 29 5.115 -4.543 6.741 1.00 0.00 C ATOM 409 CG LEU A 29 5.305 -5.932 7.352 1.00 0.00 C ATOM 410 CD1 LEU A 29 6.232 -6.772 6.488 1.00 0.00 C ATOM 411 CD2 LEU A 29 5.847 -5.821 8.770 1.00 0.00 C ATOM 0 H LEU A 29 4.946 -2.106 7.069 1.00 0.00 H new ATOM 0 HA LEU A 29 7.030 -3.986 7.557 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.298 -4.043 7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.806 -4.660 5.702 1.00 0.00 H new ATOM 0 HG LEU A 29 4.334 -6.426 7.394 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.356 -7.757 6.938 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.803 -6.880 5.492 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.203 -6.283 6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.976 -6.819 9.189 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.808 -5.307 8.753 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.145 -5.257 9.385 1.00 0.00 H new ATOM 423 N SER A 30 6.401 -3.232 4.390 1.00 0.00 N ATOM 424 CA SER A 30 6.982 -3.239 3.053 1.00 0.00 C ATOM 425 C SER A 30 7.664 -1.912 2.741 1.00 0.00 C ATOM 426 O SER A 30 8.891 -1.815 2.759 1.00 0.00 O ATOM 427 CB SER A 30 5.906 -3.537 2.007 1.00 0.00 C ATOM 428 OG SER A 30 5.910 -4.907 1.654 1.00 0.00 O ATOM 0 H SER A 30 5.456 -2.852 4.438 1.00 0.00 H new ATOM 0 HA SER A 30 7.737 -4.024 3.020 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.927 -3.261 2.398 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.078 -2.928 1.119 1.00 0.00 H new ATOM 0 HG SER A 30 6.040 -5.452 2.458 1.00 0.00 H new ATOM 434 N GLY A 31 6.864 -0.890 2.457 1.00 0.00 N ATOM 435 CA GLY A 31 7.415 0.415 2.150 1.00 0.00 C ATOM 436 C GLY A 31 6.610 1.184 1.115 1.00 0.00 C ATOM 437 O GLY A 31 7.119 2.124 0.505 1.00 0.00 O ATOM 0 H GLY A 31 5.846 -0.943 2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.469 1.003 3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.436 0.294 1.788 1.00 0.00 H new ATOM 441 N CYS A 32 5.352 0.797 0.919 1.00 0.00 N ATOM 442 CA CYS A 32 4.490 1.469 -0.039 1.00 0.00 C ATOM 443 C CYS A 32 4.133 2.865 0.458 1.00 0.00 C ATOM 444 O CYS A 32 4.359 3.196 1.622 1.00 0.00 O ATOM 445 CB CYS A 32 3.218 0.651 -0.257 1.00 0.00 C ATOM 446 SG CYS A 32 3.511 -1.109 -0.625 1.00 0.00 S ATOM 0 H CYS A 32 4.910 0.021 1.413 1.00 0.00 H new ATOM 0 HA CYS A 32 5.022 1.561 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.596 0.725 0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.653 1.092 -1.078 1.00 0.00 H new ATOM 451 N LYS A 33 3.576 3.680 -0.428 1.00 0.00 N ATOM 452 CA LYS A 33 3.190 5.040 -0.072 1.00 0.00 C ATOM 453 C LYS A 33 1.686 5.140 0.151 1.00 0.00 C ATOM 454 O LYS A 33 0.893 4.707 -0.685 1.00 0.00 O ATOM 455 CB LYS A 33 3.622 6.021 -1.163 1.00 0.00 C ATOM 456 CG LYS A 33 3.638 7.470 -0.704 1.00 0.00 C ATOM 457 CD LYS A 33 4.480 7.651 0.550 1.00 0.00 C ATOM 458 CE LYS A 33 3.616 7.915 1.774 1.00 0.00 C ATOM 459 NZ LYS A 33 3.915 9.238 2.389 1.00 0.00 N ATOM 0 H LYS A 33 3.382 3.424 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 33 3.695 5.299 0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.618 5.748 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.948 5.925 -2.014 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.032 8.100 -1.501 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.618 7.802 -0.509 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.083 6.758 0.716 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.172 8.481 0.407 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.564 7.875 1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.778 7.127 2.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.306 9.380 3.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.912 9.267 2.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.736 9.992 1.695 1.00 0.00 H new ATOM 473 N ILE A 34 1.303 5.713 1.285 1.00 0.00 N ATOM 474 CA ILE A 34 -0.104 5.872 1.624 1.00 0.00 C ATOM 475 C ILE A 34 -0.653 7.186 1.076 1.00 0.00 C ATOM 476 O ILE A 34 -0.152 8.263 1.401 1.00 0.00 O ATOM 477 CB ILE A 34 -0.315 5.824 3.152 1.00 0.00 C ATOM 478 CG1 ILE A 34 -1.806 5.741 3.485 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.320 7.036 3.821 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.155 4.564 4.368 1.00 0.00 C ATOM 0 H ILE A 34 1.949 6.076 1.986 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.644 5.043 1.166 1.00 0.00 H new ATOM 0 HB ILE A 34 0.173 4.929 3.538 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.113 6.662 3.981 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.375 5.673 2.558 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.160 6.983 4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.390 7.047 3.613 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.135 7.947 3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.227 4.563 4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.878 3.637 3.865 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.612 4.642 5.310 1.00 0.00 H new ATOM 492 N ILE A 35 -1.683 7.093 0.240 1.00 0.00 N ATOM 493 CA ILE A 35 -2.291 8.279 -0.354 1.00 0.00 C ATOM 494 C ILE A 35 -3.550 8.693 0.408 1.00 0.00 C ATOM 495 O ILE A 35 -3.770 8.269 1.542 1.00 0.00 O ATOM 496 CB ILE A 35 -2.650 8.074 -1.850 1.00 0.00 C ATOM 497 CG1 ILE A 35 -2.062 6.768 -2.398 1.00 0.00 C ATOM 498 CG2 ILE A 35 -2.160 9.258 -2.673 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.027 5.604 -2.341 1.00 0.00 C ATOM 0 H ILE A 35 -2.113 6.212 -0.041 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.543 9.069 -0.286 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.735 8.007 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.752 6.923 -3.431 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.166 6.516 -1.831 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.417 9.104 -3.721 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.634 10.172 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.078 9.347 -2.574 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.546 4.713 -2.744 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.318 5.423 -1.306 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.913 5.837 -2.932 1.00 0.00 H new ATOM 511 N SER A 36 -4.374 9.521 -0.229 1.00 0.00 N ATOM 512 CA SER A 36 -5.611 9.995 0.373 1.00 0.00 C ATOM 513 C SER A 36 -6.646 10.267 -0.711 1.00 0.00 C ATOM 514 O SER A 36 -6.297 10.604 -1.842 1.00 0.00 O ATOM 515 CB SER A 36 -5.358 11.264 1.188 1.00 0.00 C ATOM 516 OG SER A 36 -4.794 12.284 0.383 1.00 0.00 O ATOM 0 H SER A 36 -4.203 9.878 -1.169 1.00 0.00 H new ATOM 0 HA SER A 36 -5.991 9.223 1.043 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.295 11.615 1.621 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.688 11.039 2.018 1.00 0.00 H new ATOM 0 HG SER A 36 -4.644 13.085 0.927 1.00 0.00 H new ATOM 522 N ALA A 37 -7.918 10.110 -0.368 1.00 0.00 N ATOM 523 CA ALA A 37 -8.993 10.331 -1.326 1.00 0.00 C ATOM 524 C ALA A 37 -8.914 9.329 -2.477 1.00 0.00 C ATOM 525 O ALA A 37 -9.516 9.535 -3.531 1.00 0.00 O ATOM 526 CB ALA A 37 -8.945 11.756 -1.858 1.00 0.00 C ATOM 0 H ALA A 37 -8.230 9.832 0.562 1.00 0.00 H new ATOM 0 HA ALA A 37 -9.942 10.182 -0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -9.755 11.905 -2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.057 12.457 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -7.989 11.928 -2.352 1.00 0.00 H new ATOM 532 N SER A 38 -8.168 8.241 -2.263 1.00 0.00 N ATOM 533 CA SER A 38 -8.002 7.190 -3.270 1.00 0.00 C ATOM 534 C SER A 38 -6.949 7.563 -4.308 1.00 0.00 C ATOM 535 O SER A 38 -6.032 6.786 -4.573 1.00 0.00 O ATOM 536 CB SER A 38 -9.331 6.880 -3.968 1.00 0.00 C ATOM 537 OG SER A 38 -9.622 5.494 -3.918 1.00 0.00 O ATOM 0 H SER A 38 -7.666 8.065 -1.393 1.00 0.00 H new ATOM 0 HA SER A 38 -7.662 6.298 -2.743 1.00 0.00 H new ATOM 0 HB2 SER A 38 -10.135 7.441 -3.492 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.285 7.208 -5.006 1.00 0.00 H new ATOM 0 HG SER A 38 -10.475 5.322 -4.368 1.00 0.00 H new ATOM 543 N THR A 39 -7.089 8.746 -4.904 1.00 0.00 N ATOM 544 CA THR A 39 -6.149 9.207 -5.925 1.00 0.00 C ATOM 545 C THR A 39 -4.707 8.898 -5.531 1.00 0.00 C ATOM 546 O THR A 39 -4.256 9.263 -4.445 1.00 0.00 O ATOM 547 CB THR A 39 -6.315 10.709 -6.171 1.00 0.00 C ATOM 548 OG1 THR A 39 -5.163 11.247 -6.795 1.00 0.00 O ATOM 549 CG2 THR A 39 -6.565 11.504 -4.907 1.00 0.00 C ATOM 0 H THR A 39 -7.843 9.402 -4.698 1.00 0.00 H new ATOM 0 HA THR A 39 -6.373 8.670 -6.847 1.00 0.00 H new ATOM 0 HB THR A 39 -7.191 10.797 -6.814 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.290 12.207 -6.945 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.673 12.560 -5.156 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.478 11.149 -4.429 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.725 11.376 -4.225 1.00 0.00 H new ATOM 557 N CYS A 40 -3.995 8.214 -6.419 1.00 0.00 N ATOM 558 CA CYS A 40 -2.608 7.843 -6.166 1.00 0.00 C ATOM 559 C CYS A 40 -1.652 8.962 -6.569 1.00 0.00 C ATOM 560 O CYS A 40 -1.985 9.813 -7.393 1.00 0.00 O ATOM 561 CB CYS A 40 -2.258 6.557 -6.918 1.00 0.00 C ATOM 562 SG CYS A 40 -2.050 5.101 -5.842 1.00 0.00 S ATOM 0 H CYS A 40 -4.356 7.905 -7.322 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.497 7.673 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.043 6.349 -7.646 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.337 6.716 -7.479 1.00 0.00 H new ATOM 567 N PRO A 41 -0.440 8.964 -5.989 1.00 0.00 N ATOM 568 CA PRO A 41 0.582 9.974 -6.286 1.00 0.00 C ATOM 569 C PRO A 41 1.005 9.932 -7.760 1.00 0.00 C ATOM 570 O PRO A 41 0.159 9.757 -8.637 1.00 0.00 O ATOM 571 CB PRO A 41 1.737 9.594 -5.343 1.00 0.00 C ATOM 572 CG PRO A 41 1.514 8.161 -5.017 1.00 0.00 C ATOM 573 CD PRO A 41 0.028 7.975 -5.003 1.00 0.00 C ATOM 0 HA PRO A 41 0.232 10.995 -6.132 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.704 9.743 -5.824 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.730 10.209 -4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.983 7.513 -5.758 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.950 7.907 -4.051 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.254 6.960 -5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.393 8.161 -4.015 1.00 0.00 H new ATOM 581 N SER A 42 2.303 10.099 -8.036 1.00 0.00 N ATOM 582 CA SER A 42 2.809 10.080 -9.410 1.00 0.00 C ATOM 583 C SER A 42 2.116 9.005 -10.246 1.00 0.00 C ATOM 584 O SER A 42 1.239 9.309 -11.054 1.00 0.00 O ATOM 585 CB SER A 42 4.320 9.846 -9.412 1.00 0.00 C ATOM 586 OG SER A 42 5.027 11.074 -9.369 1.00 0.00 O ATOM 0 H SER A 42 3.020 10.249 -7.326 1.00 0.00 H new ATOM 0 HA SER A 42 2.592 11.050 -9.858 1.00 0.00 H new ATOM 0 HB2 SER A 42 4.597 9.233 -8.554 1.00 0.00 H new ATOM 0 HB3 SER A 42 4.604 9.291 -10.306 1.00 0.00 H new ATOM 0 HG SER A 42 5.991 10.897 -9.369 1.00 0.00 H new ATOM 592 N ASP A 43 2.508 7.749 -10.046 1.00 0.00 N ATOM 593 CA ASP A 43 1.911 6.639 -10.786 1.00 0.00 C ATOM 594 C ASP A 43 2.647 5.327 -10.513 1.00 0.00 C ATOM 595 O ASP A 43 3.057 4.630 -11.441 1.00 0.00 O ATOM 596 CB ASP A 43 1.910 6.939 -12.290 1.00 0.00 C ATOM 597 CG ASP A 43 0.536 7.326 -12.801 1.00 0.00 C ATOM 598 OD1 ASP A 43 -0.444 6.634 -12.452 1.00 0.00 O ATOM 599 OD2 ASP A 43 0.439 8.322 -13.548 1.00 0.00 O ATOM 0 H ASP A 43 3.232 7.475 -9.382 1.00 0.00 H new ATOM 0 HA ASP A 43 0.882 6.527 -10.444 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.612 7.746 -12.497 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.263 6.062 -12.833 1.00 0.00 H new ATOM 604 N TYR A 44 2.809 4.988 -9.236 1.00 0.00 N ATOM 605 CA TYR A 44 3.488 3.760 -8.863 1.00 0.00 C ATOM 606 C TYR A 44 2.623 2.904 -7.937 1.00 0.00 C ATOM 607 O TYR A 44 2.995 2.641 -6.794 1.00 0.00 O ATOM 608 CB TYR A 44 4.827 4.070 -8.195 1.00 0.00 C ATOM 609 CG TYR A 44 4.721 4.902 -6.936 1.00 0.00 C ATOM 610 CD1 TYR A 44 4.497 6.271 -7.004 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.858 4.320 -5.683 1.00 0.00 C ATOM 612 CE1 TYR A 44 4.411 7.037 -5.857 1.00 0.00 C ATOM 613 CE2 TYR A 44 4.776 5.080 -4.532 1.00 0.00 C ATOM 614 CZ TYR A 44 4.552 6.437 -4.625 1.00 0.00 C ATOM 615 OH TYR A 44 4.474 7.197 -3.482 1.00 0.00 O ATOM 0 H TYR A 44 2.479 5.547 -8.449 1.00 0.00 H new ATOM 0 HA TYR A 44 3.670 3.192 -9.775 1.00 0.00 H new ATOM 0 HB2 TYR A 44 5.325 3.131 -7.954 1.00 0.00 H new ATOM 0 HB3 TYR A 44 5.463 4.594 -8.909 1.00 0.00 H new ATOM 0 HD1 TYR A 44 4.388 6.744 -7.969 1.00 0.00 H new ATOM 0 HD2 TYR A 44 5.031 3.257 -5.607 1.00 0.00 H new ATOM 0 HE1 TYR A 44 4.234 8.100 -5.926 1.00 0.00 H new ATOM 0 HE2 TYR A 44 4.887 4.613 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 44 4.086 8.071 -3.696 1.00 0.00 H new ATOM 625 N PRO A 45 1.451 2.454 -8.424 1.00 0.00 N ATOM 626 CA PRO A 45 0.535 1.621 -7.643 1.00 0.00 C ATOM 627 C PRO A 45 0.908 0.139 -7.682 1.00 0.00 C ATOM 628 O PRO A 45 0.138 -0.716 -7.251 1.00 0.00 O ATOM 629 CB PRO A 45 -0.798 1.850 -8.348 1.00 0.00 C ATOM 630 CG PRO A 45 -0.428 2.051 -9.778 1.00 0.00 C ATOM 631 CD PRO A 45 0.923 2.725 -9.777 1.00 0.00 C ATOM 0 HA PRO A 45 0.539 1.880 -6.584 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.465 0.996 -8.226 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.317 2.720 -7.945 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.387 1.098 -10.306 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.169 2.666 -10.288 1.00 0.00 H new ATOM 0 HD2 PRO A 45 1.574 2.317 -10.550 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.836 3.795 -9.966 1.00 0.00 H new ATOM 639 N LYS A 46 2.092 -0.163 -8.201 1.00 0.00 N ATOM 640 CA LYS A 46 2.555 -1.542 -8.290 1.00 0.00 C ATOM 641 C LYS A 46 4.021 -1.599 -8.702 1.00 0.00 C ATOM 642 O LYS A 46 4.500 -2.705 -9.029 1.00 0.00 O ATOM 643 CB LYS A 46 1.697 -2.326 -9.285 1.00 0.00 C ATOM 644 CG LYS A 46 1.196 -3.653 -8.740 1.00 0.00 C ATOM 645 CD LYS A 46 -0.244 -3.553 -8.263 1.00 0.00 C ATOM 646 CE LYS A 46 -0.882 -4.925 -8.123 1.00 0.00 C ATOM 647 NZ LYS A 46 -2.039 -4.908 -7.187 1.00 0.00 N ATOM 648 OXT LYS A 46 4.678 -0.537 -8.699 1.00 0.00 O ATOM 0 H LYS A 46 2.748 0.527 -8.566 1.00 0.00 H new ATOM 0 HA LYS A 46 2.459 -1.997 -7.304 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.842 -1.715 -9.575 1.00 0.00 H new ATOM 0 HB3 LYS A 46 2.279 -2.510 -10.188 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.272 -4.417 -9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 46 1.832 -3.972 -7.914 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.275 -3.037 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.821 -2.953 -8.967 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -1.212 -5.273 -9.102 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -0.137 -5.637 -7.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -2.445 -5.863 -7.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -1.720 -4.601 -6.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.761 -4.248 -7.540 1.00 0.00 H new TER 662 LYS A 46