USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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 Single : A 1 LYS N :NH3+ -134:sc= -1.59! (180deg=-4.25!) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 110:sc= 0.12 USER MOD Single : A 10 MET CE :methyl -170:sc=-0.000751 (180deg=-0.169) USER MOD Single : A 11 GLN : amide:sc= -0.403 X(o=-0.4,f=-0.14) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -4.03! USER MOD Single : A 25 ASN : amide:sc= -11.4! C(o=-11!,f=-19!) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= -0.558 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -19.3! C(o=-19!,f=-17!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -7.509 6.454 -8.640 1.00 0.00 N ATOM 2 CA LYS A 1 -6.308 7.103 -8.053 1.00 0.00 C ATOM 3 C LYS A 1 -6.561 7.530 -6.610 1.00 0.00 C ATOM 4 O LYS A 1 -5.810 7.169 -5.704 1.00 0.00 O ATOM 5 CB LYS A 1 -5.942 8.319 -8.908 1.00 0.00 C ATOM 6 CG LYS A 1 -4.543 8.250 -9.498 1.00 0.00 C ATOM 7 CD LYS A 1 -3.754 9.517 -9.210 1.00 0.00 C ATOM 8 CE LYS A 1 -3.798 10.480 -10.385 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.150 11.077 -10.563 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.226 5.586 -9.138 1.00 0.00 H new ATOM 0 H2 LYS A 1 -8.180 6.216 -7.882 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.962 7.106 -9.312 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.485 6.389 -8.044 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.665 8.413 -9.719 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.026 9.219 -8.299 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.015 7.390 -9.086 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.608 8.098 -10.575 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.158 10.005 -8.323 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.718 9.259 -8.988 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.068 11.274 -10.231 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.510 9.955 -11.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.138 11.728 -11.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.843 10.321 -10.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.415 11.600 -9.704 1.00 0.00 H new ATOM 25 N PRO A 2 -7.631 8.308 -6.380 1.00 0.00 N ATOM 26 CA PRO A 2 -7.989 8.786 -5.041 1.00 0.00 C ATOM 27 C PRO A 2 -8.270 7.640 -4.078 1.00 0.00 C ATOM 28 O PRO A 2 -7.936 6.488 -4.355 1.00 0.00 O ATOM 29 CB PRO A 2 -9.263 9.609 -5.275 1.00 0.00 C ATOM 30 CG PRO A 2 -9.262 9.927 -6.731 1.00 0.00 C ATOM 31 CD PRO A 2 -8.573 8.776 -7.406 1.00 0.00 C ATOM 0 HA PRO A 2 -7.179 9.356 -4.585 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.153 9.045 -4.996 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.260 10.518 -4.674 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.279 10.046 -7.105 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.739 10.863 -6.925 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.278 7.996 -7.693 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.058 9.090 -8.314 1.00 0.00 H new ATOM 39 N ASP A 3 -8.888 7.962 -2.947 1.00 0.00 N ATOM 40 CA ASP A 3 -9.217 6.955 -1.945 1.00 0.00 C ATOM 41 C ASP A 3 -9.881 5.750 -2.597 1.00 0.00 C ATOM 42 O ASP A 3 -11.028 5.823 -3.039 1.00 0.00 O ATOM 43 CB ASP A 3 -10.136 7.546 -0.873 1.00 0.00 C ATOM 44 CG ASP A 3 -11.554 7.744 -1.370 1.00 0.00 C ATOM 45 OD1 ASP A 3 -11.725 8.054 -2.567 1.00 0.00 O ATOM 46 OD2 ASP A 3 -12.492 7.592 -0.560 1.00 0.00 O ATOM 0 H ASP A 3 -9.171 8.911 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.291 6.629 -1.471 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -10.147 6.887 -0.005 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -9.734 8.503 -0.541 1.00 0.00 H new ATOM 51 N ALA A 4 -9.150 4.643 -2.661 1.00 0.00 N ATOM 52 CA ALA A 4 -9.665 3.423 -3.268 1.00 0.00 C ATOM 53 C ALA A 4 -9.665 2.269 -2.274 1.00 0.00 C ATOM 54 O ALA A 4 -8.834 2.216 -1.368 1.00 0.00 O ATOM 55 CB ALA A 4 -8.840 3.066 -4.493 1.00 0.00 C ATOM 0 H ALA A 4 -8.199 4.566 -2.300 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.697 3.602 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.231 2.153 -4.941 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.895 3.878 -5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.802 2.910 -4.200 1.00 0.00 H new ATOM 61 N PRO A 5 -10.601 1.324 -2.440 1.00 0.00 N ATOM 62 CA PRO A 5 -10.710 0.158 -1.560 1.00 0.00 C ATOM 63 C PRO A 5 -9.460 -0.711 -1.613 1.00 0.00 C ATOM 64 O PRO A 5 -8.698 -0.660 -2.578 1.00 0.00 O ATOM 65 CB PRO A 5 -11.921 -0.604 -2.112 1.00 0.00 C ATOM 66 CG PRO A 5 -12.079 -0.115 -3.511 1.00 0.00 C ATOM 67 CD PRO A 5 -11.619 1.314 -3.500 1.00 0.00 C ATOM 0 HA PRO A 5 -10.821 0.443 -0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -11.755 -1.681 -2.087 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -12.815 -0.406 -1.521 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.485 -0.712 -4.203 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.117 -0.189 -3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.203 1.612 -4.462 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.437 2.000 -3.281 1.00 0.00 H new ATOM 75 N CYS A 6 -9.249 -1.504 -0.570 1.00 0.00 N ATOM 76 CA CYS A 6 -8.084 -2.375 -0.504 1.00 0.00 C ATOM 77 C CYS A 6 -8.491 -3.843 -0.501 1.00 0.00 C ATOM 78 O CYS A 6 -8.401 -4.518 0.525 1.00 0.00 O ATOM 79 CB CYS A 6 -7.265 -2.064 0.749 1.00 0.00 C ATOM 80 SG CYS A 6 -8.267 -1.824 2.250 1.00 0.00 S ATOM 0 H CYS A 6 -9.868 -1.562 0.239 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.477 -2.190 -1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.561 -2.878 0.921 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.675 -1.165 0.571 1.00 0.00 H new ATOM 85 N ILE A 7 -8.937 -4.335 -1.652 1.00 0.00 N ATOM 86 CA ILE A 7 -9.351 -5.724 -1.767 1.00 0.00 C ATOM 87 C ILE A 7 -8.815 -6.368 -3.043 1.00 0.00 C ATOM 88 O ILE A 7 -9.575 -6.917 -3.840 1.00 0.00 O ATOM 89 CB ILE A 7 -10.880 -5.859 -1.743 1.00 0.00 C ATOM 90 CG1 ILE A 7 -11.440 -5.352 -0.412 1.00 0.00 C ATOM 91 CG2 ILE A 7 -11.278 -7.308 -1.977 1.00 0.00 C ATOM 92 CD1 ILE A 7 -12.571 -4.359 -0.571 1.00 0.00 C ATOM 0 H ILE A 7 -9.020 -3.794 -2.513 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.932 -6.242 -0.905 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.301 -5.250 -2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.793 -6.202 0.172 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.636 -4.886 0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.364 -7.394 -1.958 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.905 -7.636 -2.947 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.851 -7.934 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -12.918 -4.043 0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.217 -3.491 -1.127 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -13.393 -4.827 -1.113 1.00 0.00 H new ATOM 104 N CYS A 8 -7.503 -6.310 -3.223 1.00 0.00 N ATOM 105 CA CYS A 8 -6.866 -6.904 -4.389 1.00 0.00 C ATOM 106 C CYS A 8 -6.725 -8.403 -4.182 1.00 0.00 C ATOM 107 O CYS A 8 -6.887 -9.198 -5.108 1.00 0.00 O ATOM 108 CB CYS A 8 -5.490 -6.279 -4.605 1.00 0.00 C ATOM 109 SG CYS A 8 -5.545 -4.605 -5.310 1.00 0.00 S ATOM 0 H CYS A 8 -6.858 -5.857 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 8 -7.481 -6.717 -5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.964 -6.244 -3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.909 -6.922 -5.266 1.00 0.00 H new ATOM 114 N THR A 9 -6.420 -8.767 -2.946 1.00 0.00 N ATOM 115 CA THR A 9 -6.247 -10.154 -2.562 1.00 0.00 C ATOM 116 C THR A 9 -6.118 -10.272 -1.056 1.00 0.00 C ATOM 117 O THR A 9 -5.478 -9.441 -0.413 1.00 0.00 O ATOM 118 CB THR A 9 -5.004 -10.734 -3.219 1.00 0.00 C ATOM 119 OG1 THR A 9 -4.652 -11.970 -2.626 1.00 0.00 O ATOM 120 CG2 THR A 9 -3.801 -9.821 -3.134 1.00 0.00 C ATOM 0 H THR A 9 -6.286 -8.105 -2.181 1.00 0.00 H new ATOM 0 HA THR A 9 -7.123 -10.711 -2.894 1.00 0.00 H new ATOM 0 HB THR A 9 -5.266 -10.863 -4.269 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.825 -12.698 -3.259 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.949 -10.295 -3.622 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.025 -8.877 -3.631 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.561 -9.632 -2.088 1.00 0.00 H new ATOM 128 N MET A 10 -6.701 -11.316 -0.497 1.00 0.00 N ATOM 129 CA MET A 10 -6.616 -11.538 0.932 1.00 0.00 C ATOM 130 C MET A 10 -5.417 -12.419 1.241 1.00 0.00 C ATOM 131 O MET A 10 -5.353 -13.055 2.292 1.00 0.00 O ATOM 132 CB MET A 10 -7.900 -12.182 1.457 1.00 0.00 C ATOM 133 CG MET A 10 -8.934 -11.173 1.933 1.00 0.00 C ATOM 134 SD MET A 10 -10.382 -11.955 2.671 1.00 0.00 S ATOM 135 CE MET A 10 -11.142 -12.695 1.228 1.00 0.00 C ATOM 0 H MET A 10 -7.235 -12.019 -1.008 1.00 0.00 H new ATOM 0 HA MET A 10 -6.492 -10.577 1.431 1.00 0.00 H new ATOM 0 HB2 MET A 10 -8.338 -12.795 0.669 1.00 0.00 H new ATOM 0 HB3 MET A 10 -7.651 -12.851 2.281 1.00 0.00 H new ATOM 0 HG2 MET A 10 -8.475 -10.506 2.663 1.00 0.00 H new ATOM 0 HG3 MET A 10 -9.249 -10.557 1.091 1.00 0.00 H new ATOM 0 HE1 MET A 10 -12.135 -13.062 1.488 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.226 -11.949 0.438 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.528 -13.525 0.879 1.00 0.00 H new ATOM 145 N GLN A 11 -4.465 -12.454 0.309 1.00 0.00 N ATOM 146 CA GLN A 11 -3.267 -13.259 0.479 1.00 0.00 C ATOM 147 C GLN A 11 -2.274 -12.567 1.411 1.00 0.00 C ATOM 148 O GLN A 11 -2.501 -12.489 2.617 1.00 0.00 O ATOM 149 CB GLN A 11 -2.627 -13.546 -0.880 1.00 0.00 C ATOM 150 CG GLN A 11 -3.318 -14.655 -1.657 1.00 0.00 C ATOM 151 CD GLN A 11 -2.539 -15.955 -1.631 1.00 0.00 C ATOM 152 OE1 GLN A 11 -3.099 -17.024 -1.388 1.00 0.00 O ATOM 153 NE2 GLN A 11 -1.237 -15.871 -1.883 1.00 0.00 N ATOM 0 H GLN A 11 -4.504 -11.934 -0.568 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.550 -14.207 0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.638 -12.634 -1.477 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.582 -13.816 -0.730 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.311 -14.822 -1.240 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.456 -14.338 -2.691 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.813 -14.964 -2.080 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.662 -16.713 -1.880 1.00 0.00 H new ATOM 162 N TYR A 12 -1.173 -12.062 0.856 1.00 0.00 N ATOM 163 CA TYR A 12 -0.168 -11.384 1.661 1.00 0.00 C ATOM 164 C TYR A 12 1.007 -10.917 0.808 1.00 0.00 C ATOM 165 O TYR A 12 2.083 -11.512 0.843 1.00 0.00 O ATOM 166 CB TYR A 12 0.332 -12.306 2.772 1.00 0.00 C ATOM 167 CG TYR A 12 0.884 -11.569 3.972 1.00 0.00 C ATOM 168 CD1 TYR A 12 0.972 -10.182 3.982 1.00 0.00 C ATOM 169 CD2 TYR A 12 1.315 -12.261 5.097 1.00 0.00 C ATOM 170 CE1 TYR A 12 1.475 -9.507 5.077 1.00 0.00 C ATOM 171 CE2 TYR A 12 1.817 -11.592 6.197 1.00 0.00 C ATOM 172 CZ TYR A 12 1.895 -10.216 6.182 1.00 0.00 C ATOM 173 OH TYR A 12 2.394 -9.546 7.275 1.00 0.00 O ATOM 0 H TYR A 12 -0.959 -12.111 -0.140 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.637 -10.505 2.105 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.488 -12.947 3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.107 -12.958 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 12 0.642 -9.623 3.119 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.257 -13.339 5.112 1.00 0.00 H new ATOM 0 HE1 TYR A 12 1.539 -8.429 5.068 1.00 0.00 H new ATOM 0 HE2 TYR A 12 2.147 -12.145 7.064 1.00 0.00 H new ATOM 0 HH TYR A 12 2.644 -10.192 7.968 1.00 0.00 H new ATOM 183 N ASP A 13 0.805 -9.837 0.061 1.00 0.00 N ATOM 184 CA ASP A 13 1.857 -9.280 -0.774 1.00 0.00 C ATOM 185 C ASP A 13 2.368 -7.993 -0.147 1.00 0.00 C ATOM 186 O ASP A 13 2.145 -6.900 -0.669 1.00 0.00 O ATOM 187 CB ASP A 13 1.337 -9.011 -2.187 1.00 0.00 C ATOM 188 CG ASP A 13 2.183 -9.681 -3.250 1.00 0.00 C ATOM 189 OD1 ASP A 13 3.383 -9.349 -3.349 1.00 0.00 O ATOM 190 OD2 ASP A 13 1.647 -10.540 -3.981 1.00 0.00 O ATOM 0 H ASP A 13 -0.080 -9.331 0.018 1.00 0.00 H new ATOM 0 HA ASP A 13 2.674 -9.998 -0.845 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.310 -9.366 -2.267 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.318 -7.936 -2.366 1.00 0.00 H new ATOM 195 N PRO A 14 3.045 -8.109 1.005 1.00 0.00 N ATOM 196 CA PRO A 14 3.571 -6.954 1.730 1.00 0.00 C ATOM 197 C PRO A 14 4.548 -6.131 0.899 1.00 0.00 C ATOM 198 O PRO A 14 5.734 -6.449 0.813 1.00 0.00 O ATOM 199 CB PRO A 14 4.271 -7.561 2.947 1.00 0.00 C ATOM 200 CG PRO A 14 4.452 -9.004 2.628 1.00 0.00 C ATOM 201 CD PRO A 14 3.332 -9.374 1.698 1.00 0.00 C ATOM 0 HA PRO A 14 2.775 -6.257 1.994 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.230 -7.077 3.129 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.672 -7.431 3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.420 -9.180 2.160 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.421 -9.609 3.534 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.629 -10.158 1.001 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.462 -9.743 2.241 1.00 0.00 H new ATOM 209 N VAL A 15 4.037 -5.064 0.297 1.00 0.00 N ATOM 210 CA VAL A 15 4.837 -4.179 -0.521 1.00 0.00 C ATOM 211 C VAL A 15 5.235 -2.943 0.256 1.00 0.00 C ATOM 212 O VAL A 15 4.409 -2.288 0.890 1.00 0.00 O ATOM 213 CB VAL A 15 4.066 -3.760 -1.780 1.00 0.00 C ATOM 214 CG1 VAL A 15 3.617 -4.981 -2.571 1.00 0.00 C ATOM 215 CG2 VAL A 15 2.875 -2.890 -1.408 1.00 0.00 C ATOM 0 H VAL A 15 3.056 -4.793 0.366 1.00 0.00 H new ATOM 0 HA VAL A 15 5.736 -4.721 -0.814 1.00 0.00 H new ATOM 0 HB VAL A 15 4.734 -3.176 -2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.073 -4.659 -3.459 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.490 -5.561 -2.871 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.967 -5.598 -1.950 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.339 -2.601 -2.312 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.207 -3.449 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.225 -1.996 -0.892 1.00 0.00 H new ATOM 225 N CYS A 16 6.514 -2.638 0.194 1.00 0.00 N ATOM 226 CA CYS A 16 7.064 -1.488 0.873 1.00 0.00 C ATOM 227 C CYS A 16 6.787 -0.213 0.098 1.00 0.00 C ATOM 228 O CYS A 16 7.208 -0.063 -1.049 1.00 0.00 O ATOM 229 CB CYS A 16 8.555 -1.691 1.079 1.00 0.00 C ATOM 230 SG CYS A 16 9.083 -1.590 2.821 1.00 0.00 S ATOM 0 H CYS A 16 7.200 -3.182 -0.329 1.00 0.00 H new ATOM 0 HA CYS A 16 6.583 -1.385 1.845 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.837 -2.665 0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 16 9.097 -0.942 0.502 1.00 0.00 H new ATOM 235 N GLY A 17 6.061 0.703 0.731 1.00 0.00 N ATOM 236 CA GLY A 17 5.728 1.946 0.088 1.00 0.00 C ATOM 237 C GLY A 17 6.489 3.114 0.654 1.00 0.00 C ATOM 238 O GLY A 17 6.635 3.247 1.886 1.00 0.00 O ATOM 0 H GLY A 17 5.700 0.600 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.935 1.865 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.659 2.129 0.192 1.00 0.00 H new ATOM 242 N SER A 18 6.973 3.954 -0.262 1.00 0.00 N ATOM 243 CA SER A 18 7.731 5.136 0.092 1.00 0.00 C ATOM 244 C SER A 18 7.056 5.856 1.234 1.00 0.00 C ATOM 245 O SER A 18 6.117 6.630 1.039 1.00 0.00 O ATOM 246 CB SER A 18 7.887 6.067 -1.111 1.00 0.00 C ATOM 247 OG SER A 18 8.518 7.278 -0.736 1.00 0.00 O ATOM 0 H SER A 18 6.846 3.827 -1.266 1.00 0.00 H new ATOM 0 HA SER A 18 8.728 4.827 0.407 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.473 5.572 -1.885 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.908 6.280 -1.540 1.00 0.00 H new ATOM 0 HG SER A 18 8.608 7.857 -1.522 1.00 0.00 H new ATOM 253 N ASP A 19 7.550 5.559 2.420 1.00 0.00 N ATOM 254 CA ASP A 19 7.046 6.120 3.660 1.00 0.00 C ATOM 255 C ASP A 19 7.612 5.318 4.821 1.00 0.00 C ATOM 256 O ASP A 19 7.735 5.812 5.941 1.00 0.00 O ATOM 257 CB ASP A 19 5.515 6.084 3.692 1.00 0.00 C ATOM 258 CG ASP A 19 4.911 7.410 4.111 1.00 0.00 C ATOM 259 OD1 ASP A 19 4.783 7.645 5.331 1.00 0.00 O ATOM 260 OD2 ASP A 19 4.561 8.212 3.219 1.00 0.00 O ATOM 0 H ASP A 19 8.326 4.910 2.552 1.00 0.00 H new ATOM 0 HA ASP A 19 7.357 7.162 3.738 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.141 5.814 2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.188 5.305 4.381 1.00 0.00 H new ATOM 265 N GLY A 20 7.955 4.064 4.528 1.00 0.00 N ATOM 266 CA GLY A 20 8.506 3.183 5.528 1.00 0.00 C ATOM 267 C GLY A 20 7.471 2.219 6.043 1.00 0.00 C ATOM 268 O GLY A 20 7.573 1.736 7.170 1.00 0.00 O ATOM 0 H GLY A 20 7.857 3.646 3.603 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.343 2.628 5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.900 3.772 6.356 1.00 0.00 H new ATOM 272 N ILE A 21 6.456 1.942 5.223 1.00 0.00 N ATOM 273 CA ILE A 21 5.395 1.032 5.645 1.00 0.00 C ATOM 274 C ILE A 21 5.245 -0.154 4.697 1.00 0.00 C ATOM 275 O ILE A 21 5.066 0.017 3.491 1.00 0.00 O ATOM 276 CB ILE A 21 4.037 1.770 5.772 1.00 0.00 C ATOM 277 CG1 ILE A 21 3.955 2.516 7.106 1.00 0.00 C ATOM 278 CG2 ILE A 21 2.866 0.802 5.647 1.00 0.00 C ATOM 279 CD1 ILE A 21 5.215 3.270 7.466 1.00 0.00 C ATOM 0 H ILE A 21 6.348 2.326 4.284 1.00 0.00 H new ATOM 0 HA ILE A 21 5.687 0.652 6.624 1.00 0.00 H new ATOM 0 HB ILE A 21 3.975 2.489 4.955 1.00 0.00 H new ATOM 0 HG12 ILE A 21 3.122 3.218 7.068 1.00 0.00 H new ATOM 0 HG13 ILE A 21 3.733 1.801 7.898 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.929 1.351 5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 21 2.903 0.310 4.675 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.928 0.052 6.436 1.00 0.00 H new ATOM 0 HD11 ILE A 21 5.078 3.772 8.424 1.00 0.00 H new ATOM 0 HD12 ILE A 21 6.049 2.572 7.539 1.00 0.00 H new ATOM 0 HD13 ILE A 21 5.428 4.011 6.696 1.00 0.00 H new ATOM 291 N THR A 22 5.284 -1.356 5.264 1.00 0.00 N ATOM 292 CA THR A 22 5.115 -2.574 4.481 1.00 0.00 C ATOM 293 C THR A 22 3.633 -2.916 4.397 1.00 0.00 C ATOM 294 O THR A 22 3.057 -3.473 5.331 1.00 0.00 O ATOM 295 CB THR A 22 5.889 -3.740 5.094 1.00 0.00 C ATOM 296 OG1 THR A 22 7.131 -3.306 5.617 1.00 0.00 O ATOM 297 CG2 THR A 22 6.169 -4.845 4.101 1.00 0.00 C ATOM 0 H THR A 22 5.431 -1.512 6.261 1.00 0.00 H new ATOM 0 HA THR A 22 5.512 -2.402 3.481 1.00 0.00 H new ATOM 0 HB THR A 22 5.250 -4.130 5.886 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.607 -4.069 6.005 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.721 -5.645 4.594 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.227 -5.237 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.761 -4.451 3.275 1.00 0.00 H new ATOM 305 N TYR A 23 3.020 -2.550 3.283 1.00 0.00 N ATOM 306 CA TYR A 23 1.598 -2.779 3.073 1.00 0.00 C ATOM 307 C TYR A 23 1.319 -4.201 2.628 1.00 0.00 C ATOM 308 O TYR A 23 1.825 -4.650 1.607 1.00 0.00 O ATOM 309 CB TYR A 23 1.092 -1.772 2.056 1.00 0.00 C ATOM 310 CG TYR A 23 1.528 -0.373 2.411 1.00 0.00 C ATOM 311 CD1 TYR A 23 0.757 0.424 3.246 1.00 0.00 C ATOM 312 CD2 TYR A 23 2.729 0.137 1.940 1.00 0.00 C ATOM 313 CE1 TYR A 23 1.170 1.693 3.597 1.00 0.00 C ATOM 314 CE2 TYR A 23 3.149 1.406 2.283 1.00 0.00 C ATOM 315 CZ TYR A 23 2.366 2.181 3.114 1.00 0.00 C ATOM 316 OH TYR A 23 2.779 3.446 3.462 1.00 0.00 O ATOM 0 H TYR A 23 3.489 -2.089 2.503 1.00 0.00 H new ATOM 0 HA TYR A 23 1.069 -2.644 4.016 1.00 0.00 H new ATOM 0 HB2 TYR A 23 1.466 -2.032 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 23 0.004 -1.815 2.007 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.180 0.045 3.627 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.346 -0.470 1.294 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.559 2.302 4.247 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.084 1.790 1.904 1.00 0.00 H new ATOM 0 HH TYR A 23 3.642 3.636 3.039 1.00 0.00 H new ATOM 326 N GLY A 24 0.493 -4.898 3.401 1.00 0.00 N ATOM 327 CA GLY A 24 0.153 -6.270 3.087 1.00 0.00 C ATOM 328 C GLY A 24 -0.126 -6.463 1.623 1.00 0.00 C ATOM 329 O GLY A 24 -0.001 -7.566 1.097 1.00 0.00 O ATOM 0 H GLY A 24 0.051 -4.532 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.971 -6.924 3.389 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.722 -6.567 3.665 1.00 0.00 H new ATOM 333 N ASN A 25 -0.520 -5.389 0.964 1.00 0.00 N ATOM 334 CA ASN A 25 -0.833 -5.448 -0.451 1.00 0.00 C ATOM 335 C ASN A 25 -1.013 -4.049 -1.030 1.00 0.00 C ATOM 336 O ASN A 25 -1.514 -3.147 -0.361 1.00 0.00 O ATOM 337 CB ASN A 25 -2.102 -6.284 -0.688 1.00 0.00 C ATOM 338 CG ASN A 25 -2.794 -6.704 0.600 1.00 0.00 C ATOM 339 OD1 ASN A 25 -2.645 -6.070 1.638 1.00 0.00 O ATOM 340 ND2 ASN A 25 -3.562 -7.781 0.540 1.00 0.00 N ATOM 0 H ASN A 25 -0.631 -4.467 1.385 1.00 0.00 H new ATOM 0 HA ASN A 25 0.005 -5.925 -0.960 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.800 -5.708 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.841 -7.175 -1.259 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.051 -8.106 1.374 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.664 -8.286 -0.340 1.00 0.00 H new ATOM 347 N ALA A 26 -0.605 -3.881 -2.280 1.00 0.00 N ATOM 348 CA ALA A 26 -0.725 -2.597 -2.961 1.00 0.00 C ATOM 349 C ALA A 26 -2.116 -2.022 -2.742 1.00 0.00 C ATOM 350 O ALA A 26 -2.313 -0.806 -2.752 1.00 0.00 O ATOM 351 CB ALA A 26 -0.436 -2.750 -4.446 1.00 0.00 C ATOM 0 H ALA A 26 -0.187 -4.619 -2.846 1.00 0.00 H new ATOM 0 HA ALA A 26 0.009 -1.908 -2.543 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.531 -1.781 -4.937 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.577 -3.129 -4.582 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.147 -3.450 -4.885 1.00 0.00 H new ATOM 357 N CYS A 27 -3.072 -2.915 -2.517 1.00 0.00 N ATOM 358 CA CYS A 27 -4.448 -2.520 -2.260 1.00 0.00 C ATOM 359 C CYS A 27 -4.545 -1.961 -0.862 1.00 0.00 C ATOM 360 O CYS A 27 -4.943 -0.814 -0.667 1.00 0.00 O ATOM 361 CB CYS A 27 -5.402 -3.695 -2.424 1.00 0.00 C ATOM 362 SG CYS A 27 -6.500 -3.544 -3.871 1.00 0.00 S ATOM 0 H CYS A 27 -2.916 -3.923 -2.508 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.736 -1.760 -2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.822 -4.614 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.010 -3.787 -1.524 1.00 0.00 H new ATOM 367 N MET A 28 -4.117 -2.752 0.116 1.00 0.00 N ATOM 368 CA MET A 28 -4.103 -2.280 1.488 1.00 0.00 C ATOM 369 C MET A 28 -3.486 -0.905 1.463 1.00 0.00 C ATOM 370 O MET A 28 -3.884 0.006 2.189 1.00 0.00 O ATOM 371 CB MET A 28 -3.277 -3.210 2.359 1.00 0.00 C ATOM 372 CG MET A 28 -4.084 -4.376 2.915 1.00 0.00 C ATOM 373 SD MET A 28 -3.199 -5.299 4.189 1.00 0.00 S ATOM 374 CE MET A 28 -4.465 -5.432 5.448 1.00 0.00 C ATOM 0 H MET A 28 -3.781 -3.706 -0.015 1.00 0.00 H new ATOM 0 HA MET A 28 -5.111 -2.253 1.903 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.442 -3.598 1.776 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.852 -2.642 3.186 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.019 -3.999 3.330 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.346 -5.051 2.100 1.00 0.00 H new ATOM 0 HE1 MET A 28 -4.071 -5.979 6.304 1.00 0.00 H new ATOM 0 HE2 MET A 28 -4.770 -4.434 5.764 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.326 -5.963 5.043 1.00 0.00 H new ATOM 384 N LEU A 29 -2.532 -0.775 0.552 1.00 0.00 N ATOM 385 CA LEU A 29 -1.851 0.467 0.313 1.00 0.00 C ATOM 386 C LEU A 29 -2.851 1.505 -0.098 1.00 0.00 C ATOM 387 O LEU A 29 -2.948 2.573 0.496 1.00 0.00 O ATOM 388 CB LEU A 29 -0.853 0.280 -0.805 1.00 0.00 C ATOM 389 CG LEU A 29 0.582 0.599 -0.439 1.00 0.00 C ATOM 390 CD1 LEU A 29 1.385 0.842 -1.695 1.00 0.00 C ATOM 391 CD2 LEU A 29 0.649 1.823 0.460 1.00 0.00 C ATOM 0 H LEU A 29 -2.214 -1.541 -0.041 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.337 0.784 1.220 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.904 -0.753 -1.149 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.147 0.910 -1.644 1.00 0.00 H new ATOM 0 HG LEU A 29 1.000 -0.250 0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.417 1.071 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 29 1.361 -0.050 -2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.957 1.681 -2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.689 2.034 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.220 2.680 -0.059 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.087 1.634 1.374 1.00 0.00 H new ATOM 403 N LEU A 30 -3.614 1.167 -1.116 1.00 0.00 N ATOM 404 CA LEU A 30 -4.642 2.055 -1.593 1.00 0.00 C ATOM 405 C LEU A 30 -5.442 2.527 -0.392 1.00 0.00 C ATOM 406 O LEU A 30 -5.889 3.675 -0.330 1.00 0.00 O ATOM 407 CB LEU A 30 -5.536 1.332 -2.599 1.00 0.00 C ATOM 408 CG LEU A 30 -4.988 1.274 -4.026 1.00 0.00 C ATOM 409 CD1 LEU A 30 -5.423 -0.010 -4.714 1.00 0.00 C ATOM 410 CD2 LEU A 30 -5.439 2.490 -4.820 1.00 0.00 C ATOM 0 H LEU A 30 -3.539 0.286 -1.625 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.204 2.913 -2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.702 0.314 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.508 1.825 -2.619 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.899 1.282 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.023 -0.033 -5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.046 -0.867 -4.156 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.512 -0.052 -4.752 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.040 2.432 -5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.528 2.515 -4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.073 3.396 -4.337 1.00 0.00 H new ATOM 422 N CYS A 31 -5.572 1.636 0.591 1.00 0.00 N ATOM 423 CA CYS A 31 -6.273 1.970 1.819 1.00 0.00 C ATOM 424 C CYS A 31 -5.396 2.890 2.654 1.00 0.00 C ATOM 425 O CYS A 31 -5.882 3.797 3.327 1.00 0.00 O ATOM 426 CB CYS A 31 -6.622 0.705 2.604 1.00 0.00 C ATOM 427 SG CYS A 31 -8.364 0.194 2.453 1.00 0.00 S ATOM 0 H CYS A 31 -5.202 0.686 0.557 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.206 2.478 1.575 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.984 -0.110 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.392 0.869 3.657 1.00 0.00 H new ATOM 432 N ALA A 32 -4.087 2.657 2.572 1.00 0.00 N ATOM 433 CA ALA A 32 -3.105 3.460 3.280 1.00 0.00 C ATOM 434 C ALA A 32 -3.103 4.882 2.748 1.00 0.00 C ATOM 435 O ALA A 32 -3.337 5.833 3.488 1.00 0.00 O ATOM 436 CB ALA A 32 -1.722 2.841 3.142 1.00 0.00 C ATOM 0 H ALA A 32 -3.683 1.906 2.012 1.00 0.00 H new ATOM 0 HA ALA A 32 -3.372 3.486 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.995 3.452 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.730 1.835 3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -1.449 2.792 2.088 1.00 0.00 H new ATOM 442 N SER A 33 -2.847 5.017 1.454 1.00 0.00 N ATOM 443 CA SER A 33 -2.825 6.325 0.816 1.00 0.00 C ATOM 444 C SER A 33 -4.146 7.059 1.040 1.00 0.00 C ATOM 445 O SER A 33 -4.207 8.285 0.948 1.00 0.00 O ATOM 446 CB SER A 33 -2.564 6.176 -0.683 1.00 0.00 C ATOM 447 OG SER A 33 -1.920 7.325 -1.207 1.00 0.00 O ATOM 0 H SER A 33 -2.652 4.237 0.826 1.00 0.00 H new ATOM 0 HA SER A 33 -2.021 6.909 1.264 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.946 5.296 -0.862 1.00 0.00 H new ATOM 0 HB3 SER A 33 -3.507 6.014 -1.205 1.00 0.00 H new ATOM 0 HG SER A 33 -1.763 7.203 -2.167 1.00 0.00 H new ATOM 453 N ALA A 34 -5.206 6.302 1.316 1.00 0.00 N ATOM 454 CA ALA A 34 -6.525 6.890 1.528 1.00 0.00 C ATOM 455 C ALA A 34 -6.780 7.262 2.992 1.00 0.00 C ATOM 456 O ALA A 34 -7.702 8.021 3.286 1.00 0.00 O ATOM 457 CB ALA A 34 -7.605 5.937 1.037 1.00 0.00 C ATOM 0 H ALA A 34 -5.177 5.286 1.398 1.00 0.00 H new ATOM 0 HA ALA A 34 -6.557 7.816 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -8.586 6.384 1.199 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -7.465 5.745 -0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -7.539 4.998 1.587 1.00 0.00 H new ATOM 463 N ARG A 35 -5.982 6.723 3.912 1.00 0.00 N ATOM 464 CA ARG A 35 -6.171 7.015 5.334 1.00 0.00 C ATOM 465 C ARG A 35 -4.859 7.353 6.035 1.00 0.00 C ATOM 466 O ARG A 35 -4.775 7.297 7.262 1.00 0.00 O ATOM 467 CB ARG A 35 -6.826 5.824 6.031 1.00 0.00 C ATOM 468 CG ARG A 35 -5.988 4.558 5.972 1.00 0.00 C ATOM 469 CD ARG A 35 -5.173 4.363 7.240 1.00 0.00 C ATOM 470 NE ARG A 35 -5.930 4.706 8.440 1.00 0.00 N ATOM 471 CZ ARG A 35 -6.809 3.892 9.012 1.00 0.00 C ATOM 472 NH1 ARG A 35 -7.049 2.699 8.486 1.00 0.00 N ATOM 473 NH2 ARG A 35 -7.449 4.271 10.109 1.00 0.00 N ATOM 0 H ARG A 35 -5.209 6.091 3.704 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.818 7.890 5.398 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.012 6.080 7.074 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.796 5.631 5.572 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.640 3.697 5.822 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.319 4.604 5.113 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.845 3.325 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.275 4.978 7.191 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.775 5.621 8.862 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.558 2.406 7.641 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.724 2.074 8.926 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.266 5.189 10.515 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.124 3.645 10.548 1.00 0.00 H new ATOM 487 N SER A 36 -3.836 7.692 5.264 1.00 0.00 N ATOM 488 CA SER A 36 -2.538 8.023 5.833 1.00 0.00 C ATOM 489 C SER A 36 -2.397 9.531 6.051 1.00 0.00 C ATOM 490 O SER A 36 -2.840 10.061 7.070 1.00 0.00 O ATOM 491 CB SER A 36 -1.427 7.497 4.923 1.00 0.00 C ATOM 492 OG SER A 36 -0.145 7.754 5.473 1.00 0.00 O ATOM 0 H SER A 36 -3.879 7.745 4.246 1.00 0.00 H new ATOM 0 HA SER A 36 -2.453 7.544 6.808 1.00 0.00 H new ATOM 0 HB2 SER A 36 -1.553 6.425 4.774 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.505 7.966 3.942 1.00 0.00 H new ATOM 0 HG SER A 36 0.545 7.406 4.871 1.00 0.00 H new ATOM 498 N ASP A 37 -1.781 10.214 5.093 1.00 0.00 N ATOM 499 CA ASP A 37 -1.581 11.654 5.181 1.00 0.00 C ATOM 500 C ASP A 37 -0.843 12.152 3.946 1.00 0.00 C ATOM 501 O ASP A 37 -1.105 13.245 3.444 1.00 0.00 O ATOM 502 CB ASP A 37 -0.788 12.004 6.440 1.00 0.00 C ATOM 503 CG ASP A 37 0.486 11.193 6.566 1.00 0.00 C ATOM 504 OD1 ASP A 37 1.446 11.476 5.818 1.00 0.00 O ATOM 505 OD2 ASP A 37 0.524 10.273 7.410 1.00 0.00 O ATOM 0 H ASP A 37 -1.410 9.790 4.243 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.555 12.140 5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.540 13.065 6.426 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -1.412 11.834 7.318 1.00 0.00 H new ATOM 510 N THR A 38 0.074 11.325 3.461 1.00 0.00 N ATOM 511 CA THR A 38 0.859 11.649 2.277 1.00 0.00 C ATOM 512 C THR A 38 0.871 10.464 1.321 1.00 0.00 C ATOM 513 O THR A 38 1.181 9.340 1.716 1.00 0.00 O ATOM 514 CB THR A 38 2.290 12.022 2.670 1.00 0.00 C ATOM 515 OG1 THR A 38 2.931 12.719 1.618 1.00 0.00 O ATOM 516 CG2 THR A 38 3.147 10.824 3.016 1.00 0.00 C ATOM 0 H THR A 38 0.293 10.418 3.873 1.00 0.00 H new ATOM 0 HA THR A 38 0.402 12.504 1.778 1.00 0.00 H new ATOM 0 HB THR A 38 2.193 12.647 3.558 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.844 12.951 1.888 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.149 11.159 3.285 1.00 0.00 H new ATOM 0 HG22 THR A 38 2.704 10.291 3.857 1.00 0.00 H new ATOM 0 HG23 THR A 38 3.206 10.158 2.155 1.00 0.00 H new ATOM 524 N PRO A 39 0.521 10.699 0.049 1.00 0.00 N ATOM 525 CA PRO A 39 0.482 9.644 -0.967 1.00 0.00 C ATOM 526 C PRO A 39 1.793 8.872 -1.060 1.00 0.00 C ATOM 527 O PRO A 39 2.704 9.265 -1.787 1.00 0.00 O ATOM 528 CB PRO A 39 0.219 10.410 -2.266 1.00 0.00 C ATOM 529 CG PRO A 39 -0.457 11.666 -1.836 1.00 0.00 C ATOM 530 CD PRO A 39 0.129 12.011 -0.495 1.00 0.00 C ATOM 0 HA PRO A 39 -0.272 8.891 -0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 39 1.148 10.622 -2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.410 9.834 -2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -0.286 12.467 -2.555 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.536 11.525 -1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 39 0.985 12.680 -0.590 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.597 12.512 0.145 1.00 0.00 H new ATOM 538 N ILE A 40 1.879 7.764 -0.329 1.00 0.00 N ATOM 539 CA ILE A 40 3.074 6.937 -0.344 1.00 0.00 C ATOM 540 C ILE A 40 3.433 6.555 -1.774 1.00 0.00 C ATOM 541 O ILE A 40 2.660 6.801 -2.700 1.00 0.00 O ATOM 542 CB ILE A 40 2.868 5.657 0.483 1.00 0.00 C ATOM 543 CG1 ILE A 40 1.850 4.752 -0.206 1.00 0.00 C ATOM 544 CG2 ILE A 40 2.414 6.002 1.893 1.00 0.00 C ATOM 545 CD1 ILE A 40 0.443 5.307 -0.204 1.00 0.00 C ATOM 0 H ILE A 40 1.135 7.422 0.279 1.00 0.00 H new ATOM 0 HA ILE A 40 3.886 7.516 0.096 1.00 0.00 H new ATOM 0 HB ILE A 40 3.817 5.125 0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.164 4.586 -1.236 1.00 0.00 H new ATOM 0 HG13 ILE A 40 1.848 3.780 0.288 1.00 0.00 H new ATOM 0 HG21 ILE A 40 2.273 5.085 2.465 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.170 6.619 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.473 6.550 1.848 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -0.224 4.610 -0.711 1.00 0.00 H new ATOM 0 HD12 ILE A 40 0.109 5.447 0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.429 6.265 -0.724 1.00 0.00 H new ATOM 557 N GLU A 41 4.601 5.955 -1.955 1.00 0.00 N ATOM 558 CA GLU A 41 5.034 5.550 -3.292 1.00 0.00 C ATOM 559 C GLU A 41 5.853 4.265 -3.247 1.00 0.00 C ATOM 560 O GLU A 41 7.038 4.286 -2.911 1.00 0.00 O ATOM 561 CB GLU A 41 5.846 6.668 -3.950 1.00 0.00 C ATOM 562 CG GLU A 41 4.996 7.626 -4.769 1.00 0.00 C ATOM 563 CD GLU A 41 5.830 8.635 -5.535 1.00 0.00 C ATOM 564 OE1 GLU A 41 6.341 9.583 -4.905 1.00 0.00 O ATOM 565 OE2 GLU A 41 5.973 8.474 -6.765 1.00 0.00 O ATOM 0 H GLU A 41 5.260 5.739 -1.207 1.00 0.00 H new ATOM 0 HA GLU A 41 4.141 5.360 -3.887 1.00 0.00 H new ATOM 0 HB2 GLU A 41 6.371 7.229 -3.177 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.605 6.225 -4.594 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.386 7.056 -5.470 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.310 8.155 -4.107 1.00 0.00 H new ATOM 572 N LEU A 42 5.213 3.148 -3.585 1.00 0.00 N ATOM 573 CA LEU A 42 5.879 1.849 -3.579 1.00 0.00 C ATOM 574 C LEU A 42 7.340 1.972 -3.967 1.00 0.00 C ATOM 575 O LEU A 42 7.724 2.849 -4.740 1.00 0.00 O ATOM 576 CB LEU A 42 5.179 0.873 -4.521 1.00 0.00 C ATOM 577 CG LEU A 42 4.486 -0.321 -3.854 1.00 0.00 C ATOM 578 CD1 LEU A 42 5.377 -1.550 -3.902 1.00 0.00 C ATOM 579 CD2 LEU A 42 4.112 0.002 -2.417 1.00 0.00 C ATOM 0 H LEU A 42 4.233 3.117 -3.867 1.00 0.00 H new ATOM 0 HA LEU A 42 5.823 1.464 -2.561 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.436 1.424 -5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.914 0.492 -5.230 1.00 0.00 H new ATOM 0 HG LEU A 42 3.571 -0.531 -4.407 1.00 0.00 H new ATOM 0 HD11 LEU A 42 4.868 -2.387 -3.424 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.594 -1.802 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.309 -1.344 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 42 3.622 -0.861 -1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.012 0.244 -1.852 1.00 0.00 H new ATOM 0 HD23 LEU A 42 3.433 0.855 -2.401 1.00 0.00 H new ATOM 591 N VAL A 43 8.147 1.078 -3.419 1.00 0.00 N ATOM 592 CA VAL A 43 9.579 1.068 -3.698 1.00 0.00 C ATOM 593 C VAL A 43 10.121 -0.355 -3.815 1.00 0.00 C ATOM 594 O VAL A 43 11.044 -0.613 -4.589 1.00 0.00 O ATOM 595 CB VAL A 43 10.372 1.814 -2.609 1.00 0.00 C ATOM 596 CG1 VAL A 43 11.763 2.174 -3.109 1.00 0.00 C ATOM 597 CG2 VAL A 43 9.625 3.058 -2.162 1.00 0.00 C ATOM 0 H VAL A 43 7.837 0.348 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 43 9.709 1.579 -4.652 1.00 0.00 H new ATOM 0 HB VAL A 43 10.479 1.152 -1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 43 12.307 2.700 -2.325 1.00 0.00 H new ATOM 0 HG12 VAL A 43 12.301 1.264 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 43 11.680 2.816 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.201 3.571 -1.392 1.00 0.00 H new ATOM 0 HG22 VAL A 43 9.484 3.723 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 43 8.653 2.774 -1.759 1.00 0.00 H new ATOM 607 N HIS A 44 9.549 -1.276 -3.044 1.00 0.00 N ATOM 608 CA HIS A 44 9.986 -2.663 -3.071 1.00 0.00 C ATOM 609 C HIS A 44 8.882 -3.580 -2.568 1.00 0.00 C ATOM 610 O HIS A 44 8.396 -3.417 -1.454 1.00 0.00 O ATOM 611 CB HIS A 44 11.252 -2.843 -2.229 1.00 0.00 C ATOM 612 CG HIS A 44 11.638 -1.614 -1.469 1.00 0.00 C ATOM 613 ND1 HIS A 44 12.393 -0.599 -2.014 1.00 0.00 N ATOM 614 CD2 HIS A 44 11.347 -1.229 -0.206 1.00 0.00 C ATOM 615 CE1 HIS A 44 12.551 0.360 -1.118 1.00 0.00 C ATOM 616 NE2 HIS A 44 11.926 0.003 -0.012 1.00 0.00 N ATOM 0 H HIS A 44 8.785 -1.085 -2.396 1.00 0.00 H new ATOM 0 HA HIS A 44 10.215 -2.930 -4.103 1.00 0.00 H new ATOM 0 HB2 HIS A 44 11.099 -3.663 -1.527 1.00 0.00 H new ATOM 0 HB3 HIS A 44 12.076 -3.132 -2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.768 -1.785 0.516 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.098 1.279 -1.266 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.880 0.551 0.847 1.00 0.00 H new ATOM 625 N LYS A 45 8.482 -4.529 -3.407 1.00 0.00 N ATOM 626 CA LYS A 45 7.420 -5.469 -3.060 1.00 0.00 C ATOM 627 C LYS A 45 7.865 -6.439 -1.967 1.00 0.00 C ATOM 628 O LYS A 45 8.008 -7.638 -2.207 1.00 0.00 O ATOM 629 CB LYS A 45 6.978 -6.244 -4.302 1.00 0.00 C ATOM 630 CG LYS A 45 6.182 -5.406 -5.290 1.00 0.00 C ATOM 631 CD LYS A 45 5.048 -6.205 -5.910 1.00 0.00 C ATOM 632 CE LYS A 45 5.447 -6.789 -7.256 1.00 0.00 C ATOM 633 NZ LYS A 45 5.051 -8.219 -7.380 1.00 0.00 N ATOM 0 H LYS A 45 8.879 -4.669 -4.336 1.00 0.00 H new ATOM 0 HA LYS A 45 6.578 -4.894 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.859 -6.643 -4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.374 -7.097 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.777 -4.530 -4.783 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.844 -5.041 -6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.758 -7.010 -5.235 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.176 -5.563 -6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.980 -6.212 -8.055 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.525 -6.698 -7.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.341 -8.580 -8.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.516 -8.774 -6.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.019 -8.303 -7.282 1.00 0.00 H new ATOM 647 N GLY A 46 8.077 -5.909 -0.767 1.00 0.00 N ATOM 648 CA GLY A 46 8.497 -6.724 0.351 1.00 0.00 C ATOM 649 C GLY A 46 8.770 -5.875 1.572 1.00 0.00 C ATOM 650 O GLY A 46 8.436 -4.691 1.595 1.00 0.00 O ATOM 0 H GLY A 46 7.963 -4.919 -0.551 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.725 -7.458 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.395 -7.280 0.083 1.00 0.00 H new ATOM 654 N ARG A 47 9.383 -6.466 2.586 1.00 0.00 N ATOM 655 CA ARG A 47 9.697 -5.726 3.798 1.00 0.00 C ATOM 656 C ARG A 47 10.966 -4.913 3.608 1.00 0.00 C ATOM 657 O ARG A 47 11.931 -5.060 4.357 1.00 0.00 O ATOM 658 CB ARG A 47 9.849 -6.671 4.992 1.00 0.00 C ATOM 659 CG ARG A 47 8.895 -7.853 4.964 1.00 0.00 C ATOM 660 CD ARG A 47 9.257 -8.882 6.024 1.00 0.00 C ATOM 661 NE ARG A 47 9.617 -8.253 7.296 1.00 0.00 N ATOM 662 CZ ARG A 47 8.801 -8.161 8.345 1.00 0.00 C ATOM 663 NH1 ARG A 47 7.567 -8.649 8.291 1.00 0.00 N ATOM 664 NH2 ARG A 47 9.221 -7.573 9.457 1.00 0.00 N ATOM 0 H ARG A 47 9.670 -7.445 2.595 1.00 0.00 H new ATOM 0 HA ARG A 47 8.870 -5.046 4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 47 10.873 -7.043 5.021 1.00 0.00 H new ATOM 0 HB3 ARG A 47 9.688 -6.108 5.912 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.875 -7.504 5.127 1.00 0.00 H new ATOM 0 HG3 ARG A 47 8.919 -8.319 3.979 1.00 0.00 H new ATOM 0 HD2 ARG A 47 8.414 -9.556 6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 47 10.090 -9.489 5.671 1.00 0.00 H new ATOM 0 HE ARG A 47 10.554 -7.859 7.385 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.234 -9.101 7.439 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.952 -8.572 9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 47 10.166 -7.193 9.507 1.00 0.00 H new ATOM 0 HH22 ARG A 47 8.599 -7.501 10.262 1.00 0.00 H new ATOM 678 N CYS A 48 10.948 -4.045 2.605 1.00 0.00 N ATOM 679 CA CYS A 48 12.087 -3.194 2.315 1.00 0.00 C ATOM 680 C CYS A 48 13.399 -3.954 2.486 1.00 0.00 C ATOM 681 O CYS A 48 13.872 -4.545 1.492 1.00 0.00 O ATOM 682 CB CYS A 48 12.055 -1.984 3.240 1.00 0.00 C ATOM 683 SG CYS A 48 10.894 -0.676 2.733 1.00 0.00 S ATOM 684 OXT CYS A 48 13.944 -3.950 3.609 1.00 0.00 O ATOM 0 H CYS A 48 10.153 -3.914 1.979 1.00 0.00 H new ATOM 0 HA CYS A 48 12.026 -2.866 1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 48 11.792 -2.317 4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 48 13.058 -1.560 3.298 1.00 0.00 H new TER 689 CYS A 48