USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 51 SER OG : rot -134:sc= 0.592 USER MOD Set 1.2: A 52 HIS : no HD1:sc= -3.08! C(o=-2.5!,f=-3.5!) USER MOD Set 2.1: A 44 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 47 THR OG1 : rot 180:sc= -4.06! USER MOD Set 3.1: A 11 TYR OH : rot -30:sc= -3.54! USER MOD Set 3.2: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 80:sc= 0.639 USER MOD Single : A 28 ASN : amide:sc= -0.538 K(o=-0.54,f=-4!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0 USER MOD Single : A 31 TYR OH : rot 165:sc= -0.0174 USER MOD Single : A 33 ASN : amide:sc= -2.67 K(o=-2.7,f=-7.2!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN :FLIP amide:sc= 0.612 F(o=0,f=0.61) USER MOD Single : A 39 ASN : amide:sc= 0.146 K(o=0.15,f=-2.5!) USER MOD Single : A 45 ASN : amide:sc= -0.483 K(o=-0.48,f=-3.9!) USER MOD Single : A 49 THR OG1 : rot -170:sc= -3.72! USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 5.466 4.028 -4.286 1.00 0.00 N ATOM 41 CA VAL A 6 6.536 4.306 -3.285 1.00 0.00 C ATOM 42 C VAL A 6 7.574 3.182 -3.329 1.00 0.00 C ATOM 43 O VAL A 6 7.340 2.131 -3.890 1.00 0.00 O ATOM 44 CB VAL A 6 5.919 4.390 -1.887 1.00 0.00 C ATOM 45 CG1 VAL A 6 7.031 4.482 -0.841 1.00 0.00 C ATOM 46 CG2 VAL A 6 5.032 5.634 -1.798 1.00 0.00 C ATOM 0 HA VAL A 6 7.020 5.254 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 6 5.319 3.499 -1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.590 4.542 0.154 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.665 3.597 -0.905 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.632 5.373 -1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.591 5.696 -0.803 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.633 6.524 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.239 5.569 -2.543 1.00 0.00 H new ATOM 56 N ASP A 7 8.723 3.400 -2.751 1.00 0.00 N ATOM 57 CA ASP A 7 9.780 2.349 -2.771 1.00 0.00 C ATOM 58 C ASP A 7 9.386 1.181 -1.856 1.00 0.00 C ATOM 59 O ASP A 7 9.466 1.274 -0.647 1.00 0.00 O ATOM 60 CB ASP A 7 11.100 2.952 -2.288 1.00 0.00 C ATOM 61 CG ASP A 7 12.109 1.832 -2.021 1.00 0.00 C ATOM 62 OD1 ASP A 7 12.126 1.331 -0.908 1.00 0.00 O ATOM 63 OD2 ASP A 7 12.847 1.497 -2.932 1.00 0.00 O ATOM 0 H ASP A 7 8.976 4.261 -2.265 1.00 0.00 H new ATOM 0 HA ASP A 7 9.893 1.977 -3.789 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.494 3.639 -3.037 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.936 3.532 -1.380 1.00 0.00 H new ATOM 68 N CYS A 8 8.980 0.078 -2.427 1.00 0.00 N ATOM 69 CA CYS A 8 8.603 -1.102 -1.595 1.00 0.00 C ATOM 70 C CYS A 8 9.751 -2.113 -1.630 1.00 0.00 C ATOM 71 O CYS A 8 9.569 -3.264 -1.976 1.00 0.00 O ATOM 72 CB CYS A 8 7.341 -1.760 -2.159 1.00 0.00 C ATOM 73 SG CYS A 8 6.001 -0.545 -2.271 1.00 0.00 S ATOM 0 H CYS A 8 8.893 -0.057 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 8 8.410 -0.779 -0.572 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.548 -2.176 -3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.038 -2.589 -1.520 1.00 0.00 H new ATOM 78 N SER A 9 10.936 -1.693 -1.278 1.00 0.00 N ATOM 79 CA SER A 9 12.095 -2.627 -1.291 1.00 0.00 C ATOM 80 C SER A 9 12.226 -3.271 0.083 1.00 0.00 C ATOM 81 O SER A 9 12.697 -4.381 0.227 1.00 0.00 O ATOM 82 CB SER A 9 13.374 -1.856 -1.622 1.00 0.00 C ATOM 83 OG SER A 9 13.525 -1.779 -3.034 1.00 0.00 O ATOM 0 H SER A 9 11.150 -0.741 -0.982 1.00 0.00 H new ATOM 0 HA SER A 9 11.939 -3.397 -2.046 1.00 0.00 H new ATOM 0 HB2 SER A 9 13.329 -0.854 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.237 -2.353 -1.179 1.00 0.00 H new ATOM 0 HG SER A 9 14.343 -1.284 -3.249 1.00 0.00 H new ATOM 89 N GLU A 10 11.807 -2.569 1.095 1.00 0.00 N ATOM 90 CA GLU A 10 11.892 -3.103 2.478 1.00 0.00 C ATOM 91 C GLU A 10 10.833 -4.199 2.669 1.00 0.00 C ATOM 92 O GLU A 10 10.770 -4.840 3.699 1.00 0.00 O ATOM 93 CB GLU A 10 11.653 -1.937 3.454 1.00 0.00 C ATOM 94 CG GLU A 10 10.968 -2.421 4.734 1.00 0.00 C ATOM 95 CD GLU A 10 11.924 -3.317 5.522 1.00 0.00 C ATOM 96 OE1 GLU A 10 12.633 -4.090 4.896 1.00 0.00 O ATOM 97 OE2 GLU A 10 11.935 -3.217 6.738 1.00 0.00 O ATOM 0 H GLU A 10 11.404 -1.635 1.021 1.00 0.00 H new ATOM 0 HA GLU A 10 12.872 -3.542 2.666 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.604 -1.466 3.703 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.037 -1.177 2.973 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.669 -1.568 5.343 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.060 -2.970 4.487 1.00 0.00 H new ATOM 104 N TYR A 11 9.994 -4.411 1.692 1.00 0.00 N ATOM 105 CA TYR A 11 8.937 -5.454 1.833 1.00 0.00 C ATOM 106 C TYR A 11 9.446 -6.789 1.274 1.00 0.00 C ATOM 107 O TYR A 11 10.400 -6.818 0.521 1.00 0.00 O ATOM 108 CB TYR A 11 7.687 -5.001 1.076 1.00 0.00 C ATOM 109 CG TYR A 11 7.062 -3.844 1.820 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.655 -2.580 1.755 1.00 0.00 C ATOM 111 CD2 TYR A 11 5.896 -4.031 2.573 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.086 -1.500 2.439 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.324 -2.951 3.259 1.00 0.00 C ATOM 114 CZ TYR A 11 5.919 -1.685 3.190 1.00 0.00 C ATOM 115 OH TYR A 11 5.356 -0.619 3.862 1.00 0.00 O ATOM 0 H TYR A 11 9.994 -3.909 0.804 1.00 0.00 H new ATOM 0 HA TYR A 11 8.690 -5.592 2.886 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.948 -4.701 0.061 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.977 -5.824 0.992 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.555 -2.436 1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.438 -5.008 2.625 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.547 -0.525 2.388 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.425 -3.095 3.840 1.00 0.00 H new ATOM 0 HH TYR A 11 6.059 0.011 4.123 1.00 0.00 H new ATOM 125 N PRO A 12 8.807 -7.859 1.678 1.00 0.00 N ATOM 126 CA PRO A 12 7.649 -7.816 2.593 1.00 0.00 C ATOM 127 C PRO A 12 8.095 -7.518 4.023 1.00 0.00 C ATOM 128 O PRO A 12 9.241 -7.697 4.384 1.00 0.00 O ATOM 129 CB PRO A 12 7.044 -9.217 2.480 1.00 0.00 C ATOM 130 CG PRO A 12 8.173 -10.138 1.962 1.00 0.00 C ATOM 131 CD PRO A 12 9.196 -9.222 1.263 1.00 0.00 C ATOM 0 HA PRO A 12 6.936 -7.031 2.339 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.675 -9.560 3.447 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.195 -9.220 1.796 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.638 -10.683 2.784 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.780 -10.882 1.269 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.215 -9.456 1.571 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.156 -9.335 0.180 1.00 0.00 H new ATOM 139 N LYS A 13 7.190 -7.048 4.835 1.00 0.00 N ATOM 140 CA LYS A 13 7.542 -6.715 6.243 1.00 0.00 C ATOM 141 C LYS A 13 7.145 -7.870 7.168 1.00 0.00 C ATOM 142 O LYS A 13 6.258 -8.638 6.855 1.00 0.00 O ATOM 143 CB LYS A 13 6.777 -5.460 6.659 1.00 0.00 C ATOM 144 CG LYS A 13 7.427 -4.226 6.031 1.00 0.00 C ATOM 145 CD LYS A 13 7.002 -2.989 6.820 1.00 0.00 C ATOM 146 CE LYS A 13 6.847 -1.796 5.876 1.00 0.00 C ATOM 147 NZ LYS A 13 7.293 -0.555 6.570 1.00 0.00 N ATOM 0 H LYS A 13 6.216 -6.879 4.582 1.00 0.00 H new ATOM 0 HA LYS A 13 8.616 -6.547 6.318 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.737 -5.535 6.343 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.774 -5.368 7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.512 -4.325 6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.125 -4.130 4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.060 -3.181 7.335 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.744 -2.763 7.586 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.437 -1.953 4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.807 -1.698 5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.188 0.258 5.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.712 -0.404 7.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.291 -0.651 6.847 1.00 0.00 H new ATOM 161 N PRO A 14 7.813 -7.948 8.292 1.00 0.00 N ATOM 162 CA PRO A 14 7.549 -8.986 9.300 1.00 0.00 C ATOM 163 C PRO A 14 6.306 -8.611 10.118 1.00 0.00 C ATOM 164 O PRO A 14 5.897 -9.325 11.012 1.00 0.00 O ATOM 165 CB PRO A 14 8.808 -8.968 10.173 1.00 0.00 C ATOM 166 CG PRO A 14 9.455 -7.574 9.978 1.00 0.00 C ATOM 167 CD PRO A 14 8.893 -7.008 8.660 1.00 0.00 C ATOM 0 HA PRO A 14 7.353 -9.970 8.873 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.557 -9.137 11.220 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.496 -9.760 9.879 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.218 -6.916 10.814 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.541 -7.654 9.933 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.512 -5.995 8.792 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.661 -6.961 7.887 1.00 0.00 H new ATOM 175 N ALA A 15 5.706 -7.492 9.808 1.00 0.00 N ATOM 176 CA ALA A 15 4.491 -7.052 10.552 1.00 0.00 C ATOM 177 C ALA A 15 4.174 -5.604 10.166 1.00 0.00 C ATOM 178 O ALA A 15 5.061 -4.819 9.897 1.00 0.00 O ATOM 179 CB ALA A 15 4.746 -7.138 12.057 1.00 0.00 C ATOM 0 H ALA A 15 6.008 -6.860 9.066 1.00 0.00 H new ATOM 0 HA ALA A 15 3.650 -7.697 10.299 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.855 -6.815 12.596 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.981 -8.167 12.328 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.584 -6.493 12.322 1.00 0.00 H new ATOM 185 N CYS A 16 2.921 -5.241 10.132 1.00 0.00 N ATOM 186 CA CYS A 16 2.567 -3.842 9.756 1.00 0.00 C ATOM 187 C CYS A 16 2.352 -3.001 11.018 1.00 0.00 C ATOM 188 O CYS A 16 2.029 -3.513 12.071 1.00 0.00 O ATOM 189 CB CYS A 16 1.286 -3.844 8.919 1.00 0.00 C ATOM 190 SG CYS A 16 1.676 -4.270 7.202 1.00 0.00 S ATOM 0 H CYS A 16 2.130 -5.849 10.347 1.00 0.00 H new ATOM 0 HA CYS A 16 3.382 -3.412 9.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.574 -4.561 9.329 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.811 -2.864 8.961 1.00 0.00 H new ATOM 195 N THR A 17 2.527 -1.713 10.914 1.00 0.00 N ATOM 196 CA THR A 17 2.333 -0.829 12.099 1.00 0.00 C ATOM 197 C THR A 17 0.879 -0.354 12.147 1.00 0.00 C ATOM 198 O THR A 17 0.082 -0.682 11.291 1.00 0.00 O ATOM 199 CB THR A 17 3.263 0.381 11.984 1.00 0.00 C ATOM 200 OG1 THR A 17 3.819 0.431 10.676 1.00 0.00 O ATOM 201 CG2 THR A 17 4.389 0.262 13.013 1.00 0.00 C ATOM 0 H THR A 17 2.797 -1.232 10.056 1.00 0.00 H new ATOM 0 HA THR A 17 2.564 -1.381 13.010 1.00 0.00 H new ATOM 0 HB THR A 17 2.695 1.292 12.172 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.413 1.207 10.602 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.050 1.124 12.930 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.963 0.227 14.016 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.957 -0.650 12.827 1.00 0.00 H new ATOM 209 N MET A 18 0.526 0.418 13.139 1.00 0.00 N ATOM 210 CA MET A 18 -0.877 0.909 13.232 1.00 0.00 C ATOM 211 C MET A 18 -1.050 2.144 12.345 1.00 0.00 C ATOM 212 O MET A 18 -2.055 2.823 12.401 1.00 0.00 O ATOM 213 CB MET A 18 -1.200 1.273 14.684 1.00 0.00 C ATOM 214 CG MET A 18 -2.183 0.250 15.258 1.00 0.00 C ATOM 215 SD MET A 18 -1.372 -0.693 16.573 1.00 0.00 S ATOM 216 CE MET A 18 -1.834 0.388 17.948 1.00 0.00 C ATOM 0 H MET A 18 1.147 0.729 13.886 1.00 0.00 H new ATOM 0 HA MET A 18 -1.555 0.124 12.896 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.286 1.289 15.278 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.630 2.274 14.733 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.065 0.757 15.650 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.525 -0.423 14.471 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.429 -0.012 18.878 1.00 0.00 H new ATOM 0 HE2 MET A 18 -1.431 1.386 17.777 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.920 0.442 18.019 1.00 0.00 H new ATOM 226 N GLU A 19 -0.076 2.440 11.520 1.00 0.00 N ATOM 227 CA GLU A 19 -0.195 3.629 10.626 1.00 0.00 C ATOM 228 C GLU A 19 -1.603 3.664 10.027 1.00 0.00 C ATOM 229 O GLU A 19 -2.066 2.700 9.451 1.00 0.00 O ATOM 230 CB GLU A 19 0.840 3.531 9.500 1.00 0.00 C ATOM 231 CG GLU A 19 1.097 4.922 8.916 1.00 0.00 C ATOM 232 CD GLU A 19 2.368 5.513 9.530 1.00 0.00 C ATOM 233 OE1 GLU A 19 3.440 5.026 9.208 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.249 6.442 10.312 1.00 0.00 O ATOM 0 H GLU A 19 0.792 1.912 11.428 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.016 4.539 11.199 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.769 3.109 9.882 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.482 2.859 8.720 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.200 4.859 7.833 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.247 5.574 9.117 1.00 0.00 H new ATOM 241 N TYR A 20 -2.290 4.763 10.167 1.00 0.00 N ATOM 242 CA TYR A 20 -3.671 4.857 9.615 1.00 0.00 C ATOM 243 C TYR A 20 -3.641 5.554 8.257 1.00 0.00 C ATOM 244 O TYR A 20 -4.436 6.428 7.979 1.00 0.00 O ATOM 245 CB TYR A 20 -4.533 5.674 10.565 1.00 0.00 C ATOM 246 CG TYR A 20 -5.932 5.107 10.598 1.00 0.00 C ATOM 247 CD1 TYR A 20 -6.498 4.569 9.437 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.664 5.121 11.791 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.796 4.042 9.469 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.961 4.597 11.823 1.00 0.00 C ATOM 251 CZ TYR A 20 -8.527 4.058 10.662 1.00 0.00 C ATOM 252 OH TYR A 20 -9.806 3.538 10.695 1.00 0.00 O ATOM 0 H TYR A 20 -1.955 5.602 10.641 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.080 3.853 9.501 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.101 5.661 11.566 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.560 6.715 10.243 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.934 4.560 8.516 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.227 5.536 12.687 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.232 3.624 8.574 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.525 4.608 12.744 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.172 3.627 11.600 1.00 0.00 H new ATOM 262 N ARG A 21 -2.732 5.175 7.414 1.00 0.00 N ATOM 263 CA ARG A 21 -2.643 5.812 6.069 1.00 0.00 C ATOM 264 C ARG A 21 -3.597 5.092 5.106 1.00 0.00 C ATOM 265 O ARG A 21 -3.393 3.938 4.788 1.00 0.00 O ATOM 266 CB ARG A 21 -1.210 5.692 5.545 1.00 0.00 C ATOM 267 CG ARG A 21 -0.466 7.010 5.777 1.00 0.00 C ATOM 268 CD ARG A 21 -0.838 8.010 4.680 1.00 0.00 C ATOM 269 NE ARG A 21 -0.409 9.380 5.087 1.00 0.00 N ATOM 270 CZ ARG A 21 -1.136 10.413 4.765 1.00 0.00 C ATOM 271 NH1 ARG A 21 -1.000 10.968 3.591 1.00 0.00 N ATOM 272 NH2 ARG A 21 -2.000 10.896 5.616 1.00 0.00 N ATOM 0 H ARG A 21 -2.040 4.448 7.595 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.918 6.864 6.142 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.694 4.877 6.052 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.220 5.450 4.482 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.722 7.416 6.755 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.610 6.837 5.775 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.358 7.731 3.742 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.914 7.991 4.506 1.00 0.00 H new ATOM 0 HE ARG A 21 0.453 9.508 5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.324 10.593 2.925 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.569 11.776 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.107 10.465 6.534 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.568 11.704 5.363 1.00 0.00 H new ATOM 286 N PRO A 22 -4.617 5.786 4.668 1.00 0.00 N ATOM 287 CA PRO A 22 -5.613 5.220 3.743 1.00 0.00 C ATOM 288 C PRO A 22 -5.086 5.251 2.305 1.00 0.00 C ATOM 289 O PRO A 22 -4.819 6.300 1.755 1.00 0.00 O ATOM 290 CB PRO A 22 -6.815 6.157 3.896 1.00 0.00 C ATOM 291 CG PRO A 22 -6.258 7.497 4.438 1.00 0.00 C ATOM 292 CD PRO A 22 -4.880 7.186 5.054 1.00 0.00 C ATOM 0 HA PRO A 22 -5.854 4.179 3.959 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.317 6.304 2.940 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.551 5.736 4.582 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.167 8.231 3.637 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.929 7.921 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.111 7.856 4.669 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.892 7.305 6.137 1.00 0.00 H new ATOM 300 N LEU A 23 -4.938 4.110 1.688 1.00 0.00 N ATOM 301 CA LEU A 23 -4.439 4.087 0.284 1.00 0.00 C ATOM 302 C LEU A 23 -5.509 3.474 -0.616 1.00 0.00 C ATOM 303 O LEU A 23 -5.946 2.360 -0.406 1.00 0.00 O ATOM 304 CB LEU A 23 -3.159 3.252 0.189 1.00 0.00 C ATOM 305 CG LEU A 23 -2.083 3.864 1.086 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.745 3.173 0.823 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.953 5.358 0.785 1.00 0.00 C ATOM 0 H LEU A 23 -5.140 3.196 2.094 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.220 5.106 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.359 2.224 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.811 3.217 -0.843 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.363 3.728 2.131 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.022 3.610 1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.836 2.109 1.040 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.465 3.307 -0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.186 5.793 1.425 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.675 5.496 -0.260 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.906 5.852 0.975 1.00 0.00 H new ATOM 319 N CYS A 24 -5.933 4.190 -1.617 1.00 0.00 N ATOM 320 CA CYS A 24 -6.970 3.641 -2.528 1.00 0.00 C ATOM 321 C CYS A 24 -6.272 2.876 -3.650 1.00 0.00 C ATOM 322 O CYS A 24 -5.837 3.457 -4.620 1.00 0.00 O ATOM 323 CB CYS A 24 -7.785 4.789 -3.125 1.00 0.00 C ATOM 324 SG CYS A 24 -9.077 4.116 -4.200 1.00 0.00 S ATOM 0 H CYS A 24 -5.607 5.130 -1.843 1.00 0.00 H new ATOM 0 HA CYS A 24 -7.637 2.977 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -8.233 5.384 -2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.135 5.454 -3.693 1.00 0.00 H new ATOM 329 N GLY A 25 -6.144 1.581 -3.517 1.00 0.00 N ATOM 330 CA GLY A 25 -5.454 0.782 -4.574 1.00 0.00 C ATOM 331 C GLY A 25 -6.160 0.978 -5.918 1.00 0.00 C ATOM 332 O GLY A 25 -7.352 1.220 -5.974 1.00 0.00 O ATOM 0 H GLY A 25 -6.487 1.042 -2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.411 1.090 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.455 -0.274 -4.303 1.00 0.00 H new ATOM 336 N SER A 26 -5.433 0.870 -7.006 1.00 0.00 N ATOM 337 CA SER A 26 -6.055 1.051 -8.350 1.00 0.00 C ATOM 338 C SER A 26 -7.186 0.036 -8.555 1.00 0.00 C ATOM 339 O SER A 26 -7.959 0.140 -9.486 1.00 0.00 O ATOM 340 CB SER A 26 -4.988 0.852 -9.424 1.00 0.00 C ATOM 341 OG SER A 26 -4.894 2.026 -10.218 1.00 0.00 O ATOM 0 H SER A 26 -4.434 0.664 -7.017 1.00 0.00 H new ATOM 0 HA SER A 26 -6.471 2.056 -8.420 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.026 0.635 -8.960 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.241 -0.004 -10.049 1.00 0.00 H new ATOM 0 HG SER A 26 -4.354 2.696 -9.749 1.00 0.00 H new ATOM 347 N ASP A 27 -7.292 -0.940 -7.694 1.00 0.00 N ATOM 348 CA ASP A 27 -8.376 -1.950 -7.844 1.00 0.00 C ATOM 349 C ASP A 27 -9.649 -1.432 -7.166 1.00 0.00 C ATOM 350 O ASP A 27 -10.561 -2.182 -6.880 1.00 0.00 O ATOM 351 CB ASP A 27 -7.943 -3.259 -7.182 1.00 0.00 C ATOM 352 CG ASP A 27 -7.903 -3.076 -5.665 1.00 0.00 C ATOM 353 OD1 ASP A 27 -7.816 -1.939 -5.229 1.00 0.00 O ATOM 354 OD2 ASP A 27 -7.955 -4.074 -4.964 1.00 0.00 O ATOM 0 H ASP A 27 -6.675 -1.081 -6.894 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.572 -2.124 -8.902 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.637 -4.058 -7.444 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.961 -3.557 -7.549 1.00 0.00 H new ATOM 359 N ASN A 28 -9.718 -0.154 -6.908 1.00 0.00 N ATOM 360 CA ASN A 28 -10.927 0.410 -6.250 1.00 0.00 C ATOM 361 C ASN A 28 -11.040 -0.149 -4.832 1.00 0.00 C ATOM 362 O ASN A 28 -12.117 -0.436 -4.352 1.00 0.00 O ATOM 363 CB ASN A 28 -12.169 0.024 -7.053 1.00 0.00 C ATOM 364 CG ASN A 28 -13.068 1.250 -7.215 1.00 0.00 C ATOM 365 OD1 ASN A 28 -12.689 2.345 -6.849 1.00 0.00 O ATOM 366 ND2 ASN A 28 -14.249 1.114 -7.753 1.00 0.00 N ATOM 0 H ASN A 28 -8.987 0.523 -7.126 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.847 1.496 -6.207 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.879 -0.360 -8.031 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.711 -0.774 -6.545 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.854 1.927 -7.866 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -14.567 0.195 -8.060 1.00 0.00 H new ATOM 373 N LYS A 29 -9.935 -0.308 -4.154 1.00 0.00 N ATOM 374 CA LYS A 29 -9.994 -0.853 -2.768 1.00 0.00 C ATOM 375 C LYS A 29 -9.320 0.118 -1.794 1.00 0.00 C ATOM 376 O LYS A 29 -8.536 0.961 -2.182 1.00 0.00 O ATOM 377 CB LYS A 29 -9.282 -2.205 -2.719 1.00 0.00 C ATOM 378 CG LYS A 29 -10.141 -3.203 -1.939 1.00 0.00 C ATOM 379 CD LYS A 29 -9.436 -3.577 -0.635 1.00 0.00 C ATOM 380 CE LYS A 29 -10.473 -4.049 0.383 1.00 0.00 C ATOM 381 NZ LYS A 29 -9.782 -4.632 1.567 1.00 0.00 N ATOM 0 H LYS A 29 -9.001 -0.086 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 29 -11.037 -0.980 -2.479 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.105 -2.572 -3.730 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.307 -2.098 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.117 -2.768 -1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -10.315 -4.096 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.704 -4.364 -0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.890 -2.718 -0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.101 -3.213 0.691 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.130 -4.792 -0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.489 -4.953 2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.200 -5.440 1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.173 -3.911 2.004 1.00 0.00 H new ATOM 395 N THR A 30 -9.619 0.000 -0.526 1.00 0.00 N ATOM 396 CA THR A 30 -8.996 0.910 0.478 1.00 0.00 C ATOM 397 C THR A 30 -7.950 0.136 1.284 1.00 0.00 C ATOM 398 O THR A 30 -8.087 -1.047 1.522 1.00 0.00 O ATOM 399 CB THR A 30 -10.079 1.442 1.422 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.885 2.385 0.730 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.423 2.119 2.629 1.00 0.00 C ATOM 0 H THR A 30 -10.268 -0.688 -0.144 1.00 0.00 H new ATOM 0 HA THR A 30 -8.516 1.745 -0.032 1.00 0.00 H new ATOM 0 HB THR A 30 -10.699 0.614 1.766 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.670 2.606 1.273 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.196 2.497 3.299 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.804 1.396 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.802 2.947 2.288 1.00 0.00 H new ATOM 409 N TYR A 31 -6.900 0.793 1.698 1.00 0.00 N ATOM 410 CA TYR A 31 -5.841 0.100 2.478 1.00 0.00 C ATOM 411 C TYR A 31 -5.618 0.828 3.800 1.00 0.00 C ATOM 412 O TYR A 31 -6.052 1.947 3.988 1.00 0.00 O ATOM 413 CB TYR A 31 -4.557 0.093 1.659 1.00 0.00 C ATOM 414 CG TYR A 31 -4.523 -1.155 0.810 1.00 0.00 C ATOM 415 CD1 TYR A 31 -4.586 -2.416 1.414 1.00 0.00 C ATOM 416 CD2 TYR A 31 -4.439 -1.048 -0.582 1.00 0.00 C ATOM 417 CE1 TYR A 31 -4.563 -3.572 0.623 1.00 0.00 C ATOM 418 CE2 TYR A 31 -4.418 -2.204 -1.372 1.00 0.00 C ATOM 419 CZ TYR A 31 -4.480 -3.466 -0.770 1.00 0.00 C ATOM 420 OH TYR A 31 -4.462 -4.603 -1.549 1.00 0.00 O ATOM 0 H TYR A 31 -6.732 1.784 1.527 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.143 -0.925 2.692 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.509 0.980 1.027 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.690 0.124 2.318 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.652 -2.498 2.489 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.390 -0.075 -1.047 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.609 -4.545 1.088 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.354 -2.122 -2.447 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.643 -4.363 -2.482 1.00 0.00 H new ATOM 430 N GLY A 32 -4.955 0.194 4.722 1.00 0.00 N ATOM 431 CA GLY A 32 -4.715 0.839 6.040 1.00 0.00 C ATOM 432 C GLY A 32 -3.429 1.658 5.991 1.00 0.00 C ATOM 433 O GLY A 32 -3.237 2.570 6.771 1.00 0.00 O ATOM 0 H GLY A 32 -4.568 -0.744 4.620 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.556 1.482 6.298 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.643 0.080 6.819 1.00 0.00 H new ATOM 437 N ASN A 33 -2.539 1.348 5.088 1.00 0.00 N ATOM 438 CA ASN A 33 -1.269 2.122 5.017 1.00 0.00 C ATOM 439 C ASN A 33 -0.358 1.554 3.931 1.00 0.00 C ATOM 440 O ASN A 33 -0.637 0.532 3.334 1.00 0.00 O ATOM 441 CB ASN A 33 -0.556 2.042 6.368 1.00 0.00 C ATOM 442 CG ASN A 33 -0.310 0.575 6.728 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.628 -0.313 5.962 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.250 0.282 7.870 1.00 0.00 N ATOM 0 H ASN A 33 -2.635 0.599 4.402 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.500 3.160 4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.391 2.581 6.324 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.160 2.521 7.139 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.421 -0.692 8.119 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.517 1.027 8.513 1.00 0.00 H new ATOM 451 N LYS A 34 0.738 2.215 3.678 1.00 0.00 N ATOM 452 CA LYS A 34 1.688 1.737 2.639 1.00 0.00 C ATOM 453 C LYS A 34 2.247 0.372 3.044 1.00 0.00 C ATOM 454 O LYS A 34 2.896 -0.293 2.267 1.00 0.00 O ATOM 455 CB LYS A 34 2.838 2.739 2.485 1.00 0.00 C ATOM 456 CG LYS A 34 3.790 2.621 3.678 1.00 0.00 C ATOM 457 CD LYS A 34 4.877 3.693 3.571 1.00 0.00 C ATOM 458 CE LYS A 34 6.052 3.147 2.756 1.00 0.00 C ATOM 459 NZ LYS A 34 7.323 3.750 3.250 1.00 0.00 N ATOM 0 H LYS A 34 1.017 3.074 4.152 1.00 0.00 H new ATOM 0 HA LYS A 34 1.163 1.646 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.377 2.548 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.443 3.753 2.422 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.238 2.739 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.243 1.630 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.475 4.588 3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.214 3.985 4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.095 2.061 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.914 3.378 1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.121 3.379 2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.280 4.784 3.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.455 3.508 4.253 1.00 0.00 H new ATOM 473 N CYS A 35 1.996 -0.060 4.249 1.00 0.00 N ATOM 474 CA CYS A 35 2.504 -1.391 4.670 1.00 0.00 C ATOM 475 C CYS A 35 1.621 -2.457 4.021 1.00 0.00 C ATOM 476 O CYS A 35 2.078 -3.513 3.629 1.00 0.00 O ATOM 477 CB CYS A 35 2.426 -1.509 6.191 1.00 0.00 C ATOM 478 SG CYS A 35 3.215 -3.054 6.715 1.00 0.00 S ATOM 0 H CYS A 35 1.464 0.449 4.955 1.00 0.00 H new ATOM 0 HA CYS A 35 3.542 -1.521 4.362 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.921 -0.658 6.659 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.386 -1.491 6.516 1.00 0.00 H new ATOM 483 N ASN A 36 0.354 -2.167 3.894 1.00 0.00 N ATOM 484 CA ASN A 36 -0.585 -3.130 3.263 1.00 0.00 C ATOM 485 C ASN A 36 -0.559 -2.926 1.746 1.00 0.00 C ATOM 486 O ASN A 36 -1.057 -3.736 0.988 1.00 0.00 O ATOM 487 CB ASN A 36 -1.992 -2.854 3.790 1.00 0.00 C ATOM 488 CG ASN A 36 -2.630 -4.162 4.259 1.00 0.00 C ATOM 489 OD1 ASN A 36 -2.325 -4.636 5.436 1.00 0.00 O flip ATOM 490 ND2 ASN A 36 -3.412 -4.758 3.548 1.00 0.00 N flip ATOM 0 H ASN A 36 -0.072 -1.294 4.205 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.295 -4.154 3.498 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.949 -2.142 4.615 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.601 -2.400 3.009 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.650 -4.387 2.628 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.832 -5.630 3.870 1.00 0.00 H new ATOM 497 N PHE A 37 0.015 -1.839 1.302 1.00 0.00 N ATOM 498 CA PHE A 37 0.078 -1.557 -0.159 1.00 0.00 C ATOM 499 C PHE A 37 1.324 -2.216 -0.758 1.00 0.00 C ATOM 500 O PHE A 37 1.261 -2.877 -1.776 1.00 0.00 O ATOM 501 CB PHE A 37 0.148 -0.042 -0.368 1.00 0.00 C ATOM 502 CG PHE A 37 -0.089 0.285 -1.823 1.00 0.00 C ATOM 503 CD1 PHE A 37 -1.302 -0.062 -2.431 1.00 0.00 C ATOM 504 CD2 PHE A 37 0.903 0.937 -2.565 1.00 0.00 C ATOM 505 CE1 PHE A 37 -1.522 0.243 -3.777 1.00 0.00 C ATOM 506 CE2 PHE A 37 0.683 1.243 -3.913 1.00 0.00 C ATOM 507 CZ PHE A 37 -0.530 0.897 -4.520 1.00 0.00 C ATOM 0 H PHE A 37 0.446 -1.130 1.895 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.808 -1.958 -0.651 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.598 0.455 0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.123 0.333 -0.056 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.068 -0.565 -1.859 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.839 1.204 -2.097 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.458 -0.026 -4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.449 1.746 -4.485 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.701 1.134 -5.560 1.00 0.00 H new ATOM 517 N CYS A 38 2.455 -2.045 -0.130 1.00 0.00 N ATOM 518 CA CYS A 38 3.705 -2.662 -0.657 1.00 0.00 C ATOM 519 C CYS A 38 3.628 -4.176 -0.468 1.00 0.00 C ATOM 520 O CYS A 38 4.154 -4.938 -1.255 1.00 0.00 O ATOM 521 CB CYS A 38 4.910 -2.116 0.114 1.00 0.00 C ATOM 522 SG CYS A 38 5.253 -0.409 -0.396 1.00 0.00 S ATOM 0 H CYS A 38 2.567 -1.503 0.727 1.00 0.00 H new ATOM 0 HA CYS A 38 3.815 -2.424 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.713 -2.151 1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.783 -2.742 -0.070 1.00 0.00 H new ATOM 527 N ASN A 39 2.969 -4.619 0.569 1.00 0.00 N ATOM 528 CA ASN A 39 2.852 -6.083 0.801 1.00 0.00 C ATOM 529 C ASN A 39 1.816 -6.648 -0.160 1.00 0.00 C ATOM 530 O ASN A 39 2.051 -7.628 -0.833 1.00 0.00 O ATOM 531 CB ASN A 39 2.412 -6.347 2.242 1.00 0.00 C ATOM 532 CG ASN A 39 3.489 -7.165 2.959 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.168 -6.664 3.833 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.672 -8.413 2.621 1.00 0.00 N ATOM 0 H ASN A 39 2.508 -4.030 1.263 1.00 0.00 H new ATOM 0 HA ASN A 39 3.817 -6.561 0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.249 -5.404 2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.464 -6.885 2.252 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.386 -8.969 3.091 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.101 -8.832 1.887 1.00 0.00 H new ATOM 541 N ALA A 40 0.684 -6.017 -0.251 1.00 0.00 N ATOM 542 CA ALA A 40 -0.350 -6.503 -1.199 1.00 0.00 C ATOM 543 C ALA A 40 0.254 -6.461 -2.600 1.00 0.00 C ATOM 544 O ALA A 40 -0.214 -7.101 -3.520 1.00 0.00 O ATOM 545 CB ALA A 40 -1.584 -5.598 -1.136 1.00 0.00 C ATOM 0 H ALA A 40 0.430 -5.189 0.288 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.657 -7.517 -0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.338 -5.961 -1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.991 -5.608 -0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.302 -4.580 -1.404 1.00 0.00 H new ATOM 551 N VAL A 41 1.312 -5.709 -2.756 1.00 0.00 N ATOM 552 CA VAL A 41 1.982 -5.612 -4.079 1.00 0.00 C ATOM 553 C VAL A 41 2.997 -6.752 -4.206 1.00 0.00 C ATOM 554 O VAL A 41 3.213 -7.285 -5.277 1.00 0.00 O ATOM 555 CB VAL A 41 2.701 -4.264 -4.181 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.721 -4.297 -5.321 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.675 -3.160 -4.451 1.00 0.00 C ATOM 0 H VAL A 41 1.741 -5.155 -2.015 1.00 0.00 H new ATOM 0 HA VAL A 41 1.246 -5.688 -4.879 1.00 0.00 H new ATOM 0 HB VAL A 41 3.220 -4.066 -3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.227 -3.333 -5.385 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.455 -5.080 -5.130 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.209 -4.501 -6.261 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.185 -2.199 -4.524 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.155 -3.367 -5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.953 -3.127 -3.635 1.00 0.00 H new ATOM 567 N VAL A 42 3.623 -7.129 -3.119 1.00 0.00 N ATOM 568 CA VAL A 42 4.623 -8.234 -3.185 1.00 0.00 C ATOM 569 C VAL A 42 3.895 -9.581 -3.191 1.00 0.00 C ATOM 570 O VAL A 42 4.463 -10.600 -3.530 1.00 0.00 O ATOM 571 CB VAL A 42 5.554 -8.164 -1.974 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.412 -9.430 -1.923 1.00 0.00 C ATOM 573 CG2 VAL A 42 6.463 -6.940 -2.100 1.00 0.00 C ATOM 0 H VAL A 42 3.485 -6.721 -2.194 1.00 0.00 H new ATOM 0 HA VAL A 42 5.211 -8.132 -4.097 1.00 0.00 H new ATOM 0 HB VAL A 42 4.962 -8.085 -1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.077 -9.384 -1.061 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.766 -10.304 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.004 -9.505 -2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.127 -6.889 -1.237 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.057 -7.020 -3.011 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.854 -6.037 -2.142 1.00 0.00 H new ATOM 583 N GLU A 43 2.643 -9.595 -2.821 1.00 0.00 N ATOM 584 CA GLU A 43 1.883 -10.877 -2.811 1.00 0.00 C ATOM 585 C GLU A 43 1.192 -11.053 -4.165 1.00 0.00 C ATOM 586 O GLU A 43 1.153 -12.133 -4.718 1.00 0.00 O ATOM 587 CB GLU A 43 0.834 -10.846 -1.691 1.00 0.00 C ATOM 588 CG GLU A 43 -0.345 -9.962 -2.106 1.00 0.00 C ATOM 589 CD GLU A 43 -1.442 -10.037 -1.042 1.00 0.00 C ATOM 590 OE1 GLU A 43 -1.145 -10.479 0.055 1.00 0.00 O ATOM 591 OE2 GLU A 43 -2.560 -9.652 -1.344 1.00 0.00 O ATOM 0 H GLU A 43 2.114 -8.774 -2.525 1.00 0.00 H new ATOM 0 HA GLU A 43 2.563 -11.710 -2.635 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.485 -11.857 -1.479 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.281 -10.464 -0.773 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.014 -8.931 -2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.736 -10.289 -3.070 1.00 0.00 H new ATOM 598 N SER A 44 0.655 -9.994 -4.703 1.00 0.00 N ATOM 599 CA SER A 44 -0.024 -10.088 -6.024 1.00 0.00 C ATOM 600 C SER A 44 1.033 -10.191 -7.125 1.00 0.00 C ATOM 601 O SER A 44 0.730 -10.442 -8.273 1.00 0.00 O ATOM 602 CB SER A 44 -0.876 -8.839 -6.247 1.00 0.00 C ATOM 603 OG SER A 44 -2.235 -9.137 -5.952 1.00 0.00 O ATOM 0 H SER A 44 0.657 -9.065 -4.283 1.00 0.00 H new ATOM 0 HA SER A 44 -0.664 -10.970 -6.048 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.524 -8.027 -5.611 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.782 -8.500 -7.279 1.00 0.00 H new ATOM 0 HG SER A 44 -2.783 -8.337 -6.093 1.00 0.00 H new ATOM 609 N ASN A 45 2.276 -10.002 -6.780 1.00 0.00 N ATOM 610 CA ASN A 45 3.352 -10.091 -7.802 1.00 0.00 C ATOM 611 C ASN A 45 3.275 -8.886 -8.742 1.00 0.00 C ATOM 612 O ASN A 45 3.859 -8.884 -9.808 1.00 0.00 O ATOM 613 CB ASN A 45 3.186 -11.383 -8.604 1.00 0.00 C ATOM 614 CG ASN A 45 4.553 -12.044 -8.788 1.00 0.00 C ATOM 615 OD1 ASN A 45 5.519 -11.650 -8.166 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.675 -13.040 -9.620 1.00 0.00 N ATOM 0 H ASN A 45 2.592 -9.790 -5.834 1.00 0.00 H new ATOM 0 HA ASN A 45 4.323 -10.094 -7.306 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.508 -12.061 -8.086 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.740 -11.167 -9.575 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.582 -13.489 -9.749 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.864 -13.371 -10.142 1.00 0.00 H new ATOM 623 N GLY A 46 2.571 -7.855 -8.355 1.00 0.00 N ATOM 624 CA GLY A 46 2.481 -6.650 -9.230 1.00 0.00 C ATOM 625 C GLY A 46 1.055 -6.474 -9.764 1.00 0.00 C ATOM 626 O GLY A 46 0.799 -5.608 -10.578 1.00 0.00 O ATOM 0 H GLY A 46 2.057 -7.795 -7.476 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.776 -5.764 -8.668 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.177 -6.746 -10.063 1.00 0.00 H new ATOM 630 N THR A 47 0.122 -7.277 -9.325 1.00 0.00 N ATOM 631 CA THR A 47 -1.275 -7.127 -9.831 1.00 0.00 C ATOM 632 C THR A 47 -2.007 -6.050 -9.027 1.00 0.00 C ATOM 633 O THR A 47 -3.212 -5.919 -9.100 1.00 0.00 O ATOM 634 CB THR A 47 -2.025 -8.456 -9.698 1.00 0.00 C ATOM 635 OG1 THR A 47 -1.169 -9.426 -9.117 1.00 0.00 O ATOM 636 CG2 THR A 47 -2.472 -8.930 -11.081 1.00 0.00 C ATOM 0 H THR A 47 0.264 -8.024 -8.645 1.00 0.00 H new ATOM 0 HA THR A 47 -1.239 -6.835 -10.881 1.00 0.00 H new ATOM 0 HB THR A 47 -2.900 -8.318 -9.063 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.649 -10.276 -9.031 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.006 -9.876 -10.987 1.00 0.00 H new ATOM 0 HG22 THR A 47 -3.131 -8.184 -11.526 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.598 -9.068 -11.718 1.00 0.00 H new ATOM 644 N LEU A 48 -1.290 -5.273 -8.262 1.00 0.00 N ATOM 645 CA LEU A 48 -1.949 -4.203 -7.459 1.00 0.00 C ATOM 646 C LEU A 48 -1.302 -2.860 -7.782 1.00 0.00 C ATOM 647 O LEU A 48 -0.095 -2.725 -7.799 1.00 0.00 O ATOM 648 CB LEU A 48 -1.785 -4.504 -5.969 1.00 0.00 C ATOM 649 CG LEU A 48 -2.539 -3.452 -5.159 1.00 0.00 C ATOM 650 CD1 LEU A 48 -4.038 -3.575 -5.438 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.276 -3.672 -3.668 1.00 0.00 C ATOM 0 H LEU A 48 -0.277 -5.332 -8.158 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.011 -4.166 -7.704 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.169 -5.499 -5.742 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.729 -4.500 -5.699 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.197 -2.457 -5.444 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.578 -2.825 -4.861 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.224 -3.419 -6.501 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.381 -4.569 -5.152 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.814 -2.921 -3.089 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.619 -4.666 -3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.208 -3.586 -3.470 1.00 0.00 H new ATOM 663 N THR A 49 -2.099 -1.867 -8.047 1.00 0.00 N ATOM 664 CA THR A 49 -1.544 -0.530 -8.378 1.00 0.00 C ATOM 665 C THR A 49 -2.046 0.501 -7.365 1.00 0.00 C ATOM 666 O THR A 49 -2.556 0.160 -6.318 1.00 0.00 O ATOM 667 CB THR A 49 -1.988 -0.144 -9.784 1.00 0.00 C ATOM 668 OG1 THR A 49 -3.179 -0.846 -10.111 1.00 0.00 O ATOM 669 CG2 THR A 49 -0.889 -0.503 -10.785 1.00 0.00 C ATOM 0 H THR A 49 -3.117 -1.925 -8.048 1.00 0.00 H new ATOM 0 HA THR A 49 -0.455 -0.559 -8.337 1.00 0.00 H new ATOM 0 HB THR A 49 -2.175 0.929 -9.825 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.380 -0.724 -11.062 1.00 0.00 H new ATOM 0 HG21 THR A 49 -1.208 -0.226 -11.790 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.024 0.037 -10.532 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.698 -1.576 -10.747 1.00 0.00 H new ATOM 677 N LEU A 50 -1.903 1.758 -7.674 1.00 0.00 N ATOM 678 CA LEU A 50 -2.366 2.825 -6.746 1.00 0.00 C ATOM 679 C LEU A 50 -3.361 3.715 -7.493 1.00 0.00 C ATOM 680 O LEU A 50 -3.253 3.918 -8.685 1.00 0.00 O ATOM 681 CB LEU A 50 -1.162 3.661 -6.299 1.00 0.00 C ATOM 682 CG LEU A 50 -1.631 4.813 -5.409 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.280 4.507 -3.951 1.00 0.00 C ATOM 684 CD2 LEU A 50 -0.932 6.103 -5.844 1.00 0.00 C ATOM 0 H LEU A 50 -1.481 2.095 -8.539 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.843 2.387 -5.869 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.455 3.035 -5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.637 4.053 -7.170 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.710 4.933 -5.503 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.614 5.328 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.775 3.586 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.201 4.389 -3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.263 6.927 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.147 5.983 -5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.181 6.319 -6.883 1.00 0.00 H new ATOM 696 N SER A 51 -4.327 4.246 -6.805 1.00 0.00 N ATOM 697 CA SER A 51 -5.325 5.122 -7.476 1.00 0.00 C ATOM 698 C SER A 51 -5.190 6.529 -6.906 1.00 0.00 C ATOM 699 O SER A 51 -5.315 7.514 -7.609 1.00 0.00 O ATOM 700 CB SER A 51 -6.741 4.590 -7.223 1.00 0.00 C ATOM 701 OG SER A 51 -7.579 5.652 -6.783 1.00 0.00 O ATOM 0 H SER A 51 -4.471 4.112 -5.804 1.00 0.00 H new ATOM 0 HA SER A 51 -5.147 5.136 -8.551 1.00 0.00 H new ATOM 0 HB2 SER A 51 -7.143 4.150 -8.136 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.715 3.800 -6.473 1.00 0.00 H new ATOM 0 HG SER A 51 -8.102 5.357 -6.009 1.00 0.00 H new ATOM 707 N HIS A 52 -4.923 6.627 -5.637 1.00 0.00 N ATOM 708 CA HIS A 52 -4.762 7.963 -5.012 1.00 0.00 C ATOM 709 C HIS A 52 -4.481 7.773 -3.518 1.00 0.00 C ATOM 710 O HIS A 52 -5.339 7.382 -2.753 1.00 0.00 O ATOM 711 CB HIS A 52 -6.032 8.808 -5.257 1.00 0.00 C ATOM 712 CG HIS A 52 -6.979 8.735 -4.087 1.00 0.00 C ATOM 713 ND1 HIS A 52 -7.914 7.721 -3.954 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.149 9.548 -2.993 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.599 7.949 -2.818 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.173 9.049 -2.194 1.00 0.00 N ATOM 0 H HIS A 52 -4.809 5.835 -5.004 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.923 8.499 -5.456 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.751 9.846 -5.434 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.536 8.456 -6.157 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -6.575 10.439 -2.785 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.397 7.318 -2.455 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -8.523 9.440 -1.319 1.00 0.00 H new ATOM 724 N PHE A 53 -3.272 8.029 -3.110 1.00 0.00 N ATOM 725 CA PHE A 53 -2.910 7.859 -1.676 1.00 0.00 C ATOM 726 C PHE A 53 -4.023 8.438 -0.798 1.00 0.00 C ATOM 727 O PHE A 53 -4.039 9.613 -0.489 1.00 0.00 O ATOM 728 CB PHE A 53 -1.596 8.594 -1.401 1.00 0.00 C ATOM 729 CG PHE A 53 -0.449 7.609 -1.420 1.00 0.00 C ATOM 730 CD1 PHE A 53 0.021 7.104 -2.641 1.00 0.00 C ATOM 731 CD2 PHE A 53 0.147 7.203 -0.220 1.00 0.00 C ATOM 732 CE1 PHE A 53 1.085 6.193 -2.658 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.210 6.292 -0.239 1.00 0.00 C ATOM 734 CZ PHE A 53 1.678 5.789 -1.458 1.00 0.00 C ATOM 0 H PHE A 53 -2.514 8.351 -3.711 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.789 6.800 -1.447 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -1.436 9.368 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.643 9.094 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.437 7.417 -3.568 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.213 7.593 0.721 1.00 0.00 H new ATOM 0 HE1 PHE A 53 1.447 5.803 -3.598 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.669 5.978 0.687 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.499 5.087 -1.472 1.00 0.00 H new ATOM 744 N GLY A 54 -4.958 7.617 -0.405 1.00 0.00 N ATOM 745 CA GLY A 54 -6.082 8.104 0.444 1.00 0.00 C ATOM 746 C GLY A 54 -7.178 7.039 0.472 1.00 0.00 C ATOM 747 O GLY A 54 -7.074 6.013 -0.172 1.00 0.00 O ATOM 0 H GLY A 54 -4.992 6.624 -0.637 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.730 8.309 1.455 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.476 9.040 0.048 1.00 0.00 H new ATOM 751 N LYS A 55 -8.228 7.265 1.211 1.00 0.00 N ATOM 752 CA LYS A 55 -9.321 6.254 1.272 1.00 0.00 C ATOM 753 C LYS A 55 -10.356 6.545 0.183 1.00 0.00 C ATOM 754 O LYS A 55 -10.740 7.677 -0.039 1.00 0.00 O ATOM 755 CB LYS A 55 -9.994 6.308 2.646 1.00 0.00 C ATOM 756 CG LYS A 55 -11.267 5.458 2.630 1.00 0.00 C ATOM 757 CD LYS A 55 -12.025 5.647 3.945 1.00 0.00 C ATOM 758 CE LYS A 55 -13.038 4.516 4.122 1.00 0.00 C ATOM 759 NZ LYS A 55 -13.266 4.280 5.574 1.00 0.00 N ATOM 0 H LYS A 55 -8.377 8.103 1.774 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.901 5.261 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.310 5.942 3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.237 7.339 2.903 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -11.899 5.746 1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.013 4.407 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.326 5.656 4.781 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.536 6.610 3.946 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.977 4.774 3.632 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.670 3.606 3.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.955 3.511 5.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.368 4.016 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.634 5.148 6.013 1.00 0.00 H new ATOM 773 N CYS A 56 -10.812 5.527 -0.494 1.00 0.00 N ATOM 774 CA CYS A 56 -11.824 5.740 -1.568 1.00 0.00 C ATOM 775 C CYS A 56 -13.227 5.594 -0.976 1.00 0.00 C ATOM 776 O CYS A 56 -13.914 6.597 -0.879 1.00 0.00 O ATOM 777 CB CYS A 56 -11.621 4.696 -2.669 1.00 0.00 C ATOM 778 SG CYS A 56 -10.617 5.407 -3.996 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.591 4.483 -0.627 1.00 0.00 O ATOM 0 H CYS A 56 -10.528 4.558 -0.350 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.709 6.739 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.131 3.812 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.585 4.373 -3.061 1.00 0.00 H new