USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 473 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 30 ASN : amide:sc= -0.778! C(o=-0.74!,f=-6.7!) USER MOD Set 1.2: A 31 SER OG : rot 77:sc= 0.0332 USER MOD Set 2.1: A 15 THR OG1 : rot 180:sc=-0.00835 USER MOD Set 2.2: A 17 SER OG : rot -170:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -166:sc= -0.143 (180deg=-0.546) USER MOD Single : A 4 SER OG : rot 69:sc= 0.83! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -146:sc= 0.00233 (180deg=-1.46) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.62 F(o=-2.8,f=-1.6) USER MOD Single : A 16 LYS NZ :NH3+ -154:sc= -0.0609 (180deg=-0.448) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 25 SER OG : rot 170:sc= -1.43 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc= -5.91! C(o=-5.9!,f=-12!) USER MOD Single : A 34 SER OG : rot 180:sc= 0.079 USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.407) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -3.52! C(o=-4.7!,f=-3.5!) USER MOD Single : A 55 THR OG1 : rot 154:sc= -0.283! USER MOD Single : A 59 TYR OH : rot 180:sc= -0.585 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -160:sc= -0.0315 (180deg=-0.436) USER MOD Single : A 71 ASN : amide:sc= -0.895 X(o=-0.9,f=-0.61) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 8.487 2.079 -0.405 1.00 0.00 N ATOM 2 CA ASP A 1 9.406 2.100 -1.572 1.00 0.00 C ATOM 3 C ASP A 1 9.154 3.345 -2.412 1.00 0.00 C ATOM 4 O ASP A 1 8.077 3.528 -2.943 1.00 0.00 O ATOM 5 CB ASP A 1 9.167 0.864 -2.450 1.00 0.00 C ATOM 6 CG ASP A 1 8.495 -0.228 -1.614 1.00 0.00 C ATOM 7 OD1 ASP A 1 9.200 -0.792 -0.794 1.00 0.00 O ATOM 8 OD2 ASP A 1 7.315 -0.433 -1.841 1.00 0.00 O ATOM 0 H1 ASP A 1 8.815 1.370 0.282 1.00 0.00 H new ATOM 0 H2 ASP A 1 8.475 3.017 0.044 1.00 0.00 H new ATOM 0 H3 ASP A 1 7.527 1.835 -0.723 1.00 0.00 H new ATOM 0 HA ASP A 1 10.432 2.102 -1.203 1.00 0.00 H new ATOM 0 HB2 ASP A 1 8.538 1.125 -3.302 1.00 0.00 H new ATOM 0 HB3 ASP A 1 10.113 0.500 -2.851 1.00 0.00 H new ATOM 15 N ASP A 2 10.161 4.180 -2.516 1.00 0.00 N ATOM 16 CA ASP A 2 10.015 5.427 -3.315 1.00 0.00 C ATOM 17 C ASP A 2 10.873 5.369 -4.572 1.00 0.00 C ATOM 18 O ASP A 2 10.592 4.623 -5.489 1.00 0.00 O ATOM 19 CB ASP A 2 10.489 6.607 -2.454 1.00 0.00 C ATOM 20 CG ASP A 2 9.514 6.814 -1.294 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.335 5.856 -0.560 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.004 7.919 -1.207 1.00 0.00 O ATOM 0 H ASP A 2 11.074 4.048 -2.081 1.00 0.00 H new ATOM 0 HA ASP A 2 8.971 5.543 -3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.491 6.413 -2.071 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.549 7.512 -3.059 1.00 0.00 H new ATOM 27 N GLU A 3 11.903 6.164 -4.589 1.00 0.00 N ATOM 28 CA GLU A 3 12.799 6.177 -5.772 1.00 0.00 C ATOM 29 C GLU A 3 13.575 4.870 -5.876 1.00 0.00 C ATOM 30 O GLU A 3 13.359 3.954 -5.109 1.00 0.00 O ATOM 31 CB GLU A 3 13.797 7.334 -5.608 1.00 0.00 C ATOM 32 CG GLU A 3 13.476 8.425 -6.632 1.00 0.00 C ATOM 33 CD GLU A 3 12.034 8.898 -6.436 1.00 0.00 C ATOM 34 OE1 GLU A 3 11.431 8.416 -5.492 1.00 0.00 O ATOM 35 OE2 GLU A 3 11.615 9.712 -7.243 1.00 0.00 O ATOM 0 H GLU A 3 12.162 6.803 -3.837 1.00 0.00 H new ATOM 0 HA GLU A 3 12.200 6.300 -6.674 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.740 7.739 -4.598 1.00 0.00 H new ATOM 0 HB3 GLU A 3 14.816 6.974 -5.750 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.164 9.262 -6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.610 8.041 -7.643 1.00 0.00 H new ATOM 42 N SER A 4 14.468 4.809 -6.824 1.00 0.00 N ATOM 43 CA SER A 4 15.269 3.571 -6.994 1.00 0.00 C ATOM 44 C SER A 4 16.417 3.519 -5.994 1.00 0.00 C ATOM 45 O SER A 4 17.247 2.634 -6.044 1.00 0.00 O ATOM 46 CB SER A 4 15.852 3.565 -8.413 1.00 0.00 C ATOM 47 OG SER A 4 17.248 3.738 -8.213 1.00 0.00 O ATOM 0 H SER A 4 14.675 5.559 -7.483 1.00 0.00 H new ATOM 0 HA SER A 4 14.625 2.708 -6.827 1.00 0.00 H new ATOM 0 HB2 SER A 4 15.636 2.630 -8.929 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.433 4.368 -9.020 1.00 0.00 H new ATOM 0 HG SER A 4 17.620 2.936 -7.791 1.00 0.00 H new ATOM 53 N SER A 5 16.444 4.470 -5.100 1.00 0.00 N ATOM 54 CA SER A 5 17.532 4.490 -4.091 1.00 0.00 C ATOM 55 C SER A 5 17.205 3.570 -2.919 1.00 0.00 C ATOM 56 O SER A 5 17.644 3.796 -1.808 1.00 0.00 O ATOM 57 CB SER A 5 17.675 5.924 -3.566 1.00 0.00 C ATOM 58 OG SER A 5 18.344 6.612 -4.615 1.00 0.00 O ATOM 0 H SER A 5 15.764 5.227 -5.027 1.00 0.00 H new ATOM 0 HA SER A 5 18.456 4.146 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.703 6.369 -3.353 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.249 5.954 -2.640 1.00 0.00 H new ATOM 0 HG SER A 5 18.476 7.549 -4.360 1.00 0.00 H new ATOM 64 N LYS A 6 16.441 2.547 -3.187 1.00 0.00 N ATOM 65 CA LYS A 6 16.077 1.606 -2.105 1.00 0.00 C ATOM 66 C LYS A 6 17.344 1.143 -1.332 1.00 0.00 C ATOM 67 O LYS A 6 18.345 0.837 -1.948 1.00 0.00 O ATOM 68 CB LYS A 6 15.424 0.378 -2.757 1.00 0.00 C ATOM 69 CG LYS A 6 14.148 0.815 -3.477 1.00 0.00 C ATOM 70 CD LYS A 6 13.269 -0.408 -3.729 1.00 0.00 C ATOM 71 CE LYS A 6 12.444 -0.179 -4.996 1.00 0.00 C ATOM 72 NZ LYS A 6 11.788 1.159 -4.955 1.00 0.00 N ATOM 0 H LYS A 6 16.057 2.327 -4.106 1.00 0.00 H new ATOM 0 HA LYS A 6 15.401 2.096 -1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.114 -0.085 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 6 15.191 -0.371 -2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.609 1.547 -2.875 1.00 0.00 H new ATOM 0 HG3 LYS A 6 14.397 1.300 -4.421 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.887 -1.299 -3.839 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.611 -0.580 -2.877 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.087 -0.249 -5.874 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.688 -0.959 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.863 1.107 -5.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.655 1.450 -3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.387 1.855 -5.443 1.00 0.00 H new ATOM 86 N PRO A 7 17.293 1.096 0.009 1.00 0.00 N ATOM 87 CA PRO A 7 18.461 0.664 0.785 1.00 0.00 C ATOM 88 C PRO A 7 18.826 -0.790 0.486 1.00 0.00 C ATOM 89 O PRO A 7 18.174 -1.701 0.956 1.00 0.00 O ATOM 90 CB PRO A 7 18.026 0.777 2.260 1.00 0.00 C ATOM 91 CG PRO A 7 16.521 1.161 2.274 1.00 0.00 C ATOM 92 CD PRO A 7 16.113 1.462 0.827 1.00 0.00 C ATOM 0 HA PRO A 7 19.334 1.271 0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 7 18.186 -0.167 2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 7 18.619 1.531 2.778 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.921 0.347 2.681 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.352 2.030 2.909 1.00 0.00 H new ATOM 0 HD2 PRO A 7 15.237 0.883 0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.856 2.514 0.700 1.00 0.00 H new ATOM 100 N CYS A 8 19.860 -0.983 -0.289 1.00 0.00 N ATOM 101 CA CYS A 8 20.267 -2.374 -0.618 1.00 0.00 C ATOM 102 C CYS A 8 21.193 -2.918 0.434 1.00 0.00 C ATOM 103 O CYS A 8 21.280 -2.393 1.527 1.00 0.00 O ATOM 104 CB CYS A 8 21.012 -2.376 -1.950 1.00 0.00 C ATOM 105 SG CYS A 8 22.828 -2.388 -1.903 1.00 0.00 S ATOM 0 H CYS A 8 20.432 -0.246 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 8 19.371 -2.992 -0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.686 -3.249 -2.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.697 -1.496 -2.512 1.00 0.00 H new ATOM 110 N CYS A 9 21.876 -3.967 0.095 1.00 0.00 N ATOM 111 CA CYS A 9 22.813 -4.550 1.100 1.00 0.00 C ATOM 112 C CYS A 9 23.955 -5.356 0.494 1.00 0.00 C ATOM 113 O CYS A 9 24.088 -5.471 -0.702 1.00 0.00 O ATOM 114 CB CYS A 9 22.014 -5.476 1.993 1.00 0.00 C ATOM 115 SG CYS A 9 21.716 -4.910 3.668 1.00 0.00 S ATOM 0 H CYS A 9 21.834 -4.440 -0.808 1.00 0.00 H new ATOM 0 HA CYS A 9 23.265 -3.715 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 9 21.050 -5.660 1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 9 22.533 -6.433 2.043 1.00 0.00 H new ATOM 120 N ASP A 10 24.772 -5.889 1.375 1.00 0.00 N ATOM 121 CA ASP A 10 25.929 -6.705 0.935 1.00 0.00 C ATOM 122 C ASP A 10 26.160 -7.830 1.937 1.00 0.00 C ATOM 123 O ASP A 10 26.186 -8.992 1.583 1.00 0.00 O ATOM 124 CB ASP A 10 27.172 -5.805 0.891 1.00 0.00 C ATOM 125 CG ASP A 10 27.631 -5.654 -0.560 1.00 0.00 C ATOM 126 OD1 ASP A 10 28.209 -6.612 -1.047 1.00 0.00 O ATOM 127 OD2 ASP A 10 27.378 -4.589 -1.098 1.00 0.00 O ATOM 0 H ASP A 10 24.678 -5.787 2.386 1.00 0.00 H new ATOM 0 HA ASP A 10 25.736 -7.129 -0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 10 26.944 -4.828 1.317 1.00 0.00 H new ATOM 0 HB3 ASP A 10 27.970 -6.237 1.495 1.00 0.00 H new ATOM 132 N GLN A 11 26.321 -7.449 3.175 1.00 0.00 N ATOM 133 CA GLN A 11 26.550 -8.456 4.248 1.00 0.00 C ATOM 134 C GLN A 11 25.280 -8.605 5.067 1.00 0.00 C ATOM 135 O GLN A 11 24.425 -7.742 5.034 1.00 0.00 O ATOM 136 CB GLN A 11 27.675 -7.949 5.167 1.00 0.00 C ATOM 137 CG GLN A 11 29.032 -8.405 4.620 1.00 0.00 C ATOM 138 CD GLN A 11 29.295 -7.716 3.281 1.00 0.00 C ATOM 139 OE1 GLN A 11 29.010 -8.348 2.177 1.00 0.00 O flip ATOM 140 NE2 GLN A 11 29.768 -6.597 3.229 1.00 0.00 N flip ATOM 0 H GLN A 11 26.304 -6.479 3.490 1.00 0.00 H new ATOM 0 HA GLN A 11 26.824 -9.415 3.808 1.00 0.00 H new ATOM 0 HB2 GLN A 11 27.644 -6.861 5.230 1.00 0.00 H new ATOM 0 HB3 GLN A 11 27.532 -8.331 6.178 1.00 0.00 H new ATOM 0 HG2 GLN A 11 29.823 -8.161 5.329 1.00 0.00 H new ATOM 0 HG3 GLN A 11 29.040 -9.488 4.493 1.00 0.00 H new ATOM 0 HE21 GLN A 11 29.993 -6.098 4.090 1.00 0.00 H new ATOM 0 HE22 GLN A 11 29.940 -6.157 2.325 1.00 0.00 H new ATOM 149 N CYS A 12 25.164 -9.688 5.785 1.00 0.00 N ATOM 150 CA CYS A 12 23.932 -9.870 6.600 1.00 0.00 C ATOM 151 C CYS A 12 24.228 -10.614 7.903 1.00 0.00 C ATOM 152 O CYS A 12 24.905 -11.623 7.904 1.00 0.00 O ATOM 153 CB CYS A 12 22.945 -10.697 5.776 1.00 0.00 C ATOM 154 SG CYS A 12 21.386 -9.907 5.311 1.00 0.00 S ATOM 0 H CYS A 12 25.852 -10.439 5.843 1.00 0.00 H new ATOM 0 HA CYS A 12 23.526 -8.891 6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 12 23.449 -11.012 4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 12 22.711 -11.601 6.338 1.00 0.00 H new ATOM 159 N ALA A 13 23.710 -10.099 8.994 1.00 0.00 N ATOM 160 CA ALA A 13 23.953 -10.767 10.305 1.00 0.00 C ATOM 161 C ALA A 13 22.822 -10.480 11.286 1.00 0.00 C ATOM 162 O ALA A 13 22.485 -9.333 11.512 1.00 0.00 O ATOM 163 CB ALA A 13 25.247 -10.201 10.895 1.00 0.00 C ATOM 0 H ALA A 13 23.137 -9.256 9.030 1.00 0.00 H new ATOM 0 HA ALA A 13 24.017 -11.843 10.145 1.00 0.00 H new ATOM 0 HB1 ALA A 13 25.447 -10.675 11.856 1.00 0.00 H new ATOM 0 HB2 ALA A 13 26.075 -10.399 10.214 1.00 0.00 H new ATOM 0 HB3 ALA A 13 25.143 -9.125 11.036 1.00 0.00 H new ATOM 169 N CYS A 14 22.250 -11.528 11.848 1.00 0.00 N ATOM 170 CA CYS A 14 21.156 -11.334 12.806 1.00 0.00 C ATOM 171 C CYS A 14 21.449 -11.995 14.138 1.00 0.00 C ATOM 172 O CYS A 14 22.273 -12.884 14.231 1.00 0.00 O ATOM 173 CB CYS A 14 19.907 -11.960 12.207 1.00 0.00 C ATOM 174 SG CYS A 14 19.237 -11.208 10.699 1.00 0.00 S ATOM 0 H CYS A 14 22.508 -12.499 11.671 1.00 0.00 H new ATOM 0 HA CYS A 14 21.028 -10.267 12.989 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.124 -13.007 11.994 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.125 -11.945 12.967 1.00 0.00 H new ATOM 179 N THR A 15 20.754 -11.534 15.151 1.00 0.00 N ATOM 180 CA THR A 15 20.951 -12.100 16.512 1.00 0.00 C ATOM 181 C THR A 15 19.627 -12.589 17.086 1.00 0.00 C ATOM 182 O THR A 15 18.588 -12.008 16.838 1.00 0.00 O ATOM 183 CB THR A 15 21.505 -10.991 17.413 1.00 0.00 C ATOM 184 OG1 THR A 15 21.203 -11.397 18.733 1.00 0.00 O ATOM 185 CG2 THR A 15 20.718 -9.687 17.221 1.00 0.00 C ATOM 0 H THR A 15 20.060 -10.789 15.088 1.00 0.00 H new ATOM 0 HA THR A 15 21.640 -12.943 16.459 1.00 0.00 H new ATOM 0 HB THR A 15 22.562 -10.834 17.198 1.00 0.00 H new ATOM 0 HG1 THR A 15 21.535 -10.726 19.366 1.00 0.00 H new ATOM 0 HG21 THR A 15 21.129 -8.915 17.871 1.00 0.00 H new ATOM 0 HG22 THR A 15 20.794 -9.366 16.182 1.00 0.00 H new ATOM 0 HG23 THR A 15 19.671 -9.854 17.473 1.00 0.00 H new ATOM 193 N LYS A 16 19.688 -13.650 17.844 1.00 0.00 N ATOM 194 CA LYS A 16 18.441 -14.190 18.441 1.00 0.00 C ATOM 195 C LYS A 16 17.989 -13.355 19.634 1.00 0.00 C ATOM 196 O LYS A 16 18.546 -13.458 20.709 1.00 0.00 O ATOM 197 CB LYS A 16 18.716 -15.623 18.918 1.00 0.00 C ATOM 198 CG LYS A 16 18.421 -16.597 17.777 1.00 0.00 C ATOM 199 CD LYS A 16 19.311 -16.254 16.580 1.00 0.00 C ATOM 200 CE LYS A 16 19.474 -17.499 15.705 1.00 0.00 C ATOM 201 NZ LYS A 16 20.343 -18.500 16.382 1.00 0.00 N ATOM 0 H LYS A 16 20.541 -14.160 18.072 1.00 0.00 H new ATOM 0 HA LYS A 16 17.653 -14.166 17.688 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.754 -15.720 19.236 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.094 -15.857 19.782 1.00 0.00 H new ATOM 0 HG2 LYS A 16 18.605 -17.621 18.101 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.370 -16.536 17.493 1.00 0.00 H new ATOM 0 HD2 LYS A 16 18.868 -15.443 16.002 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.285 -15.905 16.923 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.497 -17.937 15.499 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.908 -17.222 14.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.800 -19.102 15.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.071 -18.008 16.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.765 -19.090 17.014 1.00 0.00 H new ATOM 215 N SER A 17 16.984 -12.542 19.414 1.00 0.00 N ATOM 216 CA SER A 17 16.465 -11.683 20.514 1.00 0.00 C ATOM 217 C SER A 17 14.956 -11.873 20.662 1.00 0.00 C ATOM 218 O SER A 17 14.461 -12.974 20.531 1.00 0.00 O ATOM 219 CB SER A 17 16.768 -10.216 20.171 1.00 0.00 C ATOM 220 OG SER A 17 17.943 -10.282 19.378 1.00 0.00 O ATOM 0 H SER A 17 16.504 -12.439 18.520 1.00 0.00 H new ATOM 0 HA SER A 17 16.945 -11.958 21.453 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.944 -9.756 19.625 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.927 -9.621 21.070 1.00 0.00 H new ATOM 0 HG SER A 17 18.299 -9.379 19.244 1.00 0.00 H new ATOM 226 N ASN A 18 14.243 -10.809 20.932 1.00 0.00 N ATOM 227 CA ASN A 18 12.773 -10.963 21.082 1.00 0.00 C ATOM 228 C ASN A 18 12.018 -9.608 20.925 1.00 0.00 C ATOM 229 O ASN A 18 11.852 -8.886 21.888 1.00 0.00 O ATOM 230 CB ASN A 18 12.518 -11.522 22.501 1.00 0.00 C ATOM 231 CG ASN A 18 11.647 -12.776 22.396 1.00 0.00 C ATOM 232 OD1 ASN A 18 12.139 -13.887 22.371 1.00 0.00 O ATOM 233 ND2 ASN A 18 10.350 -12.642 22.335 1.00 0.00 N ATOM 0 H ASN A 18 14.608 -9.864 21.052 1.00 0.00 H new ATOM 0 HA ASN A 18 12.402 -11.629 20.302 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.464 -11.761 22.987 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.024 -10.771 23.118 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.755 -13.467 22.267 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.932 -11.712 22.356 1.00 0.00 H new ATOM 240 N PRO A 19 11.588 -9.254 19.702 1.00 0.00 N ATOM 241 CA PRO A 19 11.797 -10.038 18.460 1.00 0.00 C ATOM 242 C PRO A 19 13.275 -10.014 18.061 1.00 0.00 C ATOM 243 O PRO A 19 14.018 -9.186 18.536 1.00 0.00 O ATOM 244 CB PRO A 19 10.985 -9.281 17.385 1.00 0.00 C ATOM 245 CG PRO A 19 10.407 -7.999 18.045 1.00 0.00 C ATOM 246 CD PRO A 19 10.836 -8.007 19.519 1.00 0.00 C ATOM 0 HA PRO A 19 11.496 -11.079 18.580 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.620 -9.022 16.538 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.181 -9.909 17.000 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.780 -7.107 17.542 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.320 -7.981 17.962 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.452 -7.139 19.753 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.970 -7.970 20.180 1.00 0.00 H new ATOM 254 N PRO A 20 13.677 -10.906 17.174 1.00 0.00 N ATOM 255 CA PRO A 20 15.072 -10.954 16.734 1.00 0.00 C ATOM 256 C PRO A 20 15.488 -9.628 16.113 1.00 0.00 C ATOM 257 O PRO A 20 14.656 -8.854 15.682 1.00 0.00 O ATOM 258 CB PRO A 20 15.114 -12.058 15.659 1.00 0.00 C ATOM 259 CG PRO A 20 13.663 -12.593 15.483 1.00 0.00 C ATOM 260 CD PRO A 20 12.789 -11.899 16.546 1.00 0.00 C ATOM 0 HA PRO A 20 15.748 -11.148 17.567 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.494 -11.662 14.717 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.785 -12.862 15.961 1.00 0.00 H new ATOM 0 HG2 PRO A 20 13.293 -12.378 14.481 1.00 0.00 H new ATOM 0 HG3 PRO A 20 13.634 -13.675 15.608 1.00 0.00 H new ATOM 0 HD2 PRO A 20 11.920 -11.422 16.093 1.00 0.00 H new ATOM 0 HD3 PRO A 20 12.415 -12.614 17.279 1.00 0.00 H new ATOM 268 N GLN A 21 16.771 -9.396 16.082 1.00 0.00 N ATOM 269 CA GLN A 21 17.285 -8.136 15.497 1.00 0.00 C ATOM 270 C GLN A 21 18.051 -8.479 14.238 1.00 0.00 C ATOM 271 O GLN A 21 18.426 -9.620 14.050 1.00 0.00 O ATOM 272 CB GLN A 21 18.233 -7.484 16.516 1.00 0.00 C ATOM 273 CG GLN A 21 17.594 -6.197 17.047 1.00 0.00 C ATOM 274 CD GLN A 21 18.516 -5.571 18.097 1.00 0.00 C ATOM 275 OE1 GLN A 21 19.722 -5.717 18.047 1.00 0.00 O ATOM 276 NE2 GLN A 21 17.991 -4.867 19.064 1.00 0.00 N ATOM 0 H GLN A 21 17.485 -10.031 16.439 1.00 0.00 H new ATOM 0 HA GLN A 21 16.471 -7.451 15.260 1.00 0.00 H new ATOM 0 HB2 GLN A 21 18.431 -8.172 17.338 1.00 0.00 H new ATOM 0 HB3 GLN A 21 19.192 -7.262 16.048 1.00 0.00 H new ATOM 0 HG2 GLN A 21 17.426 -5.496 16.229 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.620 -6.415 17.485 1.00 0.00 H new ATOM 0 HE21 GLN A 21 16.980 -4.740 19.112 1.00 0.00 H new ATOM 0 HE22 GLN A 21 18.592 -4.444 19.771 1.00 0.00 H new ATOM 285 N CYS A 22 18.282 -7.523 13.385 1.00 0.00 N ATOM 286 CA CYS A 22 19.030 -7.878 12.160 1.00 0.00 C ATOM 287 C CYS A 22 19.737 -6.697 11.542 1.00 0.00 C ATOM 288 O CYS A 22 19.118 -5.814 10.990 1.00 0.00 O ATOM 289 CB CYS A 22 18.041 -8.456 11.142 1.00 0.00 C ATOM 290 SG CYS A 22 17.597 -10.204 11.322 1.00 0.00 S ATOM 0 H CYS A 22 17.996 -6.548 13.479 1.00 0.00 H new ATOM 0 HA CYS A 22 19.796 -8.603 12.435 1.00 0.00 H new ATOM 0 HB2 CYS A 22 17.125 -7.868 11.189 1.00 0.00 H new ATOM 0 HB3 CYS A 22 18.460 -8.314 10.146 1.00 0.00 H new ATOM 295 N ARG A 23 21.037 -6.719 11.636 1.00 0.00 N ATOM 296 CA ARG A 23 21.835 -5.623 11.068 1.00 0.00 C ATOM 297 C ARG A 23 22.492 -6.110 9.797 1.00 0.00 C ATOM 298 O ARG A 23 23.233 -7.077 9.808 1.00 0.00 O ATOM 299 CB ARG A 23 22.918 -5.221 12.081 1.00 0.00 C ATOM 300 CG ARG A 23 24.012 -4.440 11.357 1.00 0.00 C ATOM 301 CD ARG A 23 24.687 -3.481 12.342 1.00 0.00 C ATOM 302 NE ARG A 23 25.014 -4.219 13.593 1.00 0.00 N ATOM 303 CZ ARG A 23 24.863 -3.624 14.745 1.00 0.00 C ATOM 304 NH1 ARG A 23 25.748 -2.738 15.118 1.00 0.00 N ATOM 305 NH2 ARG A 23 23.834 -3.931 15.485 1.00 0.00 N ATOM 0 H ARG A 23 21.575 -7.459 12.087 1.00 0.00 H new ATOM 0 HA ARG A 23 21.200 -4.765 10.850 1.00 0.00 H new ATOM 0 HB2 ARG A 23 22.484 -4.613 12.875 1.00 0.00 H new ATOM 0 HB3 ARG A 23 23.339 -6.108 12.554 1.00 0.00 H new ATOM 0 HG2 ARG A 23 24.748 -5.126 10.938 1.00 0.00 H new ATOM 0 HG3 ARG A 23 23.585 -3.882 10.523 1.00 0.00 H new ATOM 0 HD2 ARG A 23 25.594 -3.067 11.902 1.00 0.00 H new ATOM 0 HD3 ARG A 23 24.027 -2.642 12.562 1.00 0.00 H new ATOM 0 HE ARG A 23 25.353 -5.180 13.550 1.00 0.00 H new ATOM 0 HH11 ARG A 23 26.540 -2.522 14.512 1.00 0.00 H new ATOM 0 HH12 ARG A 23 25.647 -2.263 16.015 1.00 0.00 H new ATOM 0 HH21 ARG A 23 23.162 -4.627 15.161 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.701 -3.475 16.388 1.00 0.00 H new ATOM 319 N CYS A 24 22.196 -5.437 8.727 1.00 0.00 N ATOM 320 CA CYS A 24 22.776 -5.824 7.431 1.00 0.00 C ATOM 321 C CYS A 24 23.760 -4.774 6.950 1.00 0.00 C ATOM 322 O CYS A 24 23.874 -3.719 7.544 1.00 0.00 O ATOM 323 CB CYS A 24 21.625 -5.961 6.442 1.00 0.00 C ATOM 324 SG CYS A 24 22.017 -6.542 4.792 1.00 0.00 S ATOM 0 H CYS A 24 21.572 -4.631 8.700 1.00 0.00 H new ATOM 0 HA CYS A 24 23.320 -6.764 7.524 1.00 0.00 H new ATOM 0 HB2 CYS A 24 20.891 -6.642 6.873 1.00 0.00 H new ATOM 0 HB3 CYS A 24 21.143 -4.988 6.350 1.00 0.00 H new ATOM 329 N SER A 25 24.458 -5.064 5.876 1.00 0.00 N ATOM 330 CA SER A 25 25.437 -4.064 5.375 1.00 0.00 C ATOM 331 C SER A 25 26.276 -3.619 6.556 1.00 0.00 C ATOM 332 O SER A 25 26.607 -2.460 6.713 1.00 0.00 O ATOM 333 CB SER A 25 24.667 -2.866 4.807 1.00 0.00 C ATOM 334 OG SER A 25 25.428 -2.468 3.675 1.00 0.00 O ATOM 0 H SER A 25 24.391 -5.930 5.340 1.00 0.00 H new ATOM 0 HA SER A 25 26.072 -4.485 4.595 1.00 0.00 H new ATOM 0 HB2 SER A 25 23.651 -3.142 4.527 1.00 0.00 H new ATOM 0 HB3 SER A 25 24.588 -2.061 5.537 1.00 0.00 H new ATOM 0 HG SER A 25 24.922 -1.808 3.157 1.00 0.00 H new ATOM 340 N ASP A 26 26.601 -4.587 7.360 1.00 0.00 N ATOM 341 CA ASP A 26 27.406 -4.350 8.563 1.00 0.00 C ATOM 342 C ASP A 26 28.640 -3.484 8.328 1.00 0.00 C ATOM 343 O ASP A 26 28.613 -2.293 8.578 1.00 0.00 O ATOM 344 CB ASP A 26 27.859 -5.719 9.065 1.00 0.00 C ATOM 345 CG ASP A 26 26.708 -6.391 9.814 1.00 0.00 C ATOM 346 OD1 ASP A 26 25.649 -6.475 9.215 1.00 0.00 O ATOM 347 OD2 ASP A 26 26.954 -6.783 10.944 1.00 0.00 O ATOM 0 H ASP A 26 26.328 -5.560 7.220 1.00 0.00 H new ATOM 0 HA ASP A 26 26.789 -3.806 9.278 1.00 0.00 H new ATOM 0 HB2 ASP A 26 28.174 -6.340 8.227 1.00 0.00 H new ATOM 0 HB3 ASP A 26 28.721 -5.610 9.723 1.00 0.00 H new ATOM 352 N MET A 27 29.697 -4.095 7.844 1.00 0.00 N ATOM 353 CA MET A 27 30.947 -3.315 7.595 1.00 0.00 C ATOM 354 C MET A 27 31.225 -3.063 6.122 1.00 0.00 C ATOM 355 O MET A 27 30.687 -3.713 5.249 1.00 0.00 O ATOM 356 CB MET A 27 32.139 -4.119 8.146 1.00 0.00 C ATOM 357 CG MET A 27 31.669 -5.163 9.165 1.00 0.00 C ATOM 358 SD MET A 27 31.125 -6.763 8.523 1.00 0.00 S ATOM 359 CE MET A 27 32.706 -7.625 8.716 1.00 0.00 C ATOM 0 H MET A 27 29.746 -5.087 7.614 1.00 0.00 H new ATOM 0 HA MET A 27 30.815 -2.350 8.084 1.00 0.00 H new ATOM 0 HB2 MET A 27 32.660 -4.614 7.326 1.00 0.00 H new ATOM 0 HB3 MET A 27 32.853 -3.443 8.615 1.00 0.00 H new ATOM 0 HG2 MET A 27 32.484 -5.341 9.866 1.00 0.00 H new ATOM 0 HG3 MET A 27 30.847 -4.731 9.735 1.00 0.00 H new ATOM 0 HE1 MET A 27 32.603 -8.655 8.374 1.00 0.00 H new ATOM 0 HE2 MET A 27 33.470 -7.121 8.124 1.00 0.00 H new ATOM 0 HE3 MET A 27 32.998 -7.619 9.766 1.00 0.00 H new ATOM 369 N ARG A 28 32.082 -2.100 5.894 1.00 0.00 N ATOM 370 CA ARG A 28 32.467 -1.730 4.511 1.00 0.00 C ATOM 371 C ARG A 28 33.820 -1.006 4.541 1.00 0.00 C ATOM 372 O ARG A 28 33.973 0.006 5.195 1.00 0.00 O ATOM 373 CB ARG A 28 31.403 -0.803 3.858 1.00 0.00 C ATOM 374 CG ARG A 28 30.538 -0.070 4.891 1.00 0.00 C ATOM 375 CD ARG A 28 29.162 -0.738 4.966 1.00 0.00 C ATOM 376 NE ARG A 28 28.400 -0.409 3.725 1.00 0.00 N ATOM 377 CZ ARG A 28 27.154 -0.025 3.815 1.00 0.00 C ATOM 378 NH1 ARG A 28 26.445 -0.411 4.841 1.00 0.00 N ATOM 379 NH2 ARG A 28 26.657 0.728 2.871 1.00 0.00 N ATOM 0 H ARG A 28 32.535 -1.550 6.624 1.00 0.00 H new ATOM 0 HA ARG A 28 32.537 -2.642 3.918 1.00 0.00 H new ATOM 0 HB2 ARG A 28 31.905 -0.070 3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 28 30.760 -1.397 3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 28 31.020 -0.094 5.868 1.00 0.00 H new ATOM 0 HG3 ARG A 28 30.431 0.979 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 28 29.272 -1.818 5.067 1.00 0.00 H new ATOM 0 HD3 ARG A 28 28.620 -0.389 5.845 1.00 0.00 H new ATOM 0 HE ARG A 28 28.849 -0.483 2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 28 26.865 -1.003 5.557 1.00 0.00 H new ATOM 0 HH12 ARG A 28 25.471 -0.120 4.926 1.00 0.00 H new ATOM 0 HH21 ARG A 28 27.239 1.006 2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 28 25.687 1.038 2.924 1.00 0.00 H new ATOM 393 N LEU A 29 34.774 -1.547 3.827 1.00 0.00 N ATOM 394 CA LEU A 29 36.133 -0.923 3.791 1.00 0.00 C ATOM 395 C LEU A 29 36.192 0.294 2.863 1.00 0.00 C ATOM 396 O LEU A 29 37.099 0.458 2.070 1.00 0.00 O ATOM 397 CB LEU A 29 37.094 -2.003 3.298 1.00 0.00 C ATOM 398 CG LEU A 29 38.176 -2.229 4.351 1.00 0.00 C ATOM 399 CD1 LEU A 29 39.125 -3.328 3.867 1.00 0.00 C ATOM 400 CD2 LEU A 29 38.956 -0.929 4.546 1.00 0.00 C ATOM 0 H LEU A 29 34.672 -2.394 3.267 1.00 0.00 H new ATOM 0 HA LEU A 29 36.397 -0.561 4.785 1.00 0.00 H new ATOM 0 HB2 LEU A 29 36.553 -2.930 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 29 37.546 -1.701 2.353 1.00 0.00 H new ATOM 0 HG LEU A 29 37.723 -2.531 5.295 1.00 0.00 H new ATOM 0 HD11 LEU A 29 39.900 -3.494 4.615 1.00 0.00 H new ATOM 0 HD12 LEU A 29 38.565 -4.251 3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 29 39.586 -3.023 2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 29 39.732 -1.079 5.297 1.00 0.00 H new ATOM 0 HD22 LEU A 29 39.416 -0.636 3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 29 38.277 -0.144 4.878 1.00 0.00 H new ATOM 412 N ASN A 30 35.237 1.131 3.005 1.00 0.00 N ATOM 413 CA ASN A 30 35.192 2.351 2.158 1.00 0.00 C ATOM 414 C ASN A 30 34.281 3.409 2.775 1.00 0.00 C ATOM 415 O ASN A 30 34.688 4.151 3.647 1.00 0.00 O ATOM 416 CB ASN A 30 34.644 1.967 0.776 1.00 0.00 C ATOM 417 CG ASN A 30 34.457 3.236 -0.057 1.00 0.00 C ATOM 418 OD1 ASN A 30 33.354 3.601 -0.416 1.00 0.00 O ATOM 419 ND2 ASN A 30 35.507 3.933 -0.387 1.00 0.00 N ATOM 0 H ASN A 30 34.472 1.036 3.673 1.00 0.00 H new ATOM 0 HA ASN A 30 36.198 2.763 2.077 1.00 0.00 H new ATOM 0 HB2 ASN A 30 35.331 1.286 0.275 1.00 0.00 H new ATOM 0 HB3 ASN A 30 33.694 1.442 0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 30 35.402 4.781 -0.944 1.00 0.00 H new ATOM 0 HD22 ASN A 30 36.434 3.631 -0.088 1.00 0.00 H new ATOM 426 N SER A 31 33.063 3.459 2.307 1.00 0.00 N ATOM 427 CA SER A 31 32.107 4.457 2.849 1.00 0.00 C ATOM 428 C SER A 31 30.668 4.019 2.587 1.00 0.00 C ATOM 429 O SER A 31 30.392 3.346 1.614 1.00 0.00 O ATOM 430 CB SER A 31 32.353 5.795 2.138 1.00 0.00 C ATOM 431 OG SER A 31 33.414 5.519 1.234 1.00 0.00 O ATOM 0 H SER A 31 32.693 2.853 1.575 1.00 0.00 H new ATOM 0 HA SER A 31 32.256 4.551 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 31 31.461 6.137 1.613 1.00 0.00 H new ATOM 0 HB3 SER A 31 32.626 6.578 2.846 1.00 0.00 H new ATOM 0 HG SER A 31 33.064 5.037 0.456 1.00 0.00 H new ATOM 437 N CYS A 32 29.774 4.411 3.457 1.00 0.00 N ATOM 438 CA CYS A 32 28.351 4.019 3.261 1.00 0.00 C ATOM 439 C CYS A 32 27.642 4.972 2.312 1.00 0.00 C ATOM 440 O CYS A 32 28.208 5.429 1.338 1.00 0.00 O ATOM 441 CB CYS A 32 27.621 4.090 4.609 1.00 0.00 C ATOM 442 SG CYS A 32 28.431 3.395 6.062 1.00 0.00 S ATOM 0 H CYS A 32 29.965 4.978 4.283 1.00 0.00 H new ATOM 0 HA CYS A 32 28.336 3.011 2.846 1.00 0.00 H new ATOM 0 HB2 CYS A 32 27.410 5.139 4.817 1.00 0.00 H new ATOM 0 HB3 CYS A 32 26.660 3.588 4.493 1.00 0.00 H new ATOM 447 N HIS A 33 26.405 5.249 2.623 1.00 0.00 N ATOM 448 CA HIS A 33 25.614 6.164 1.774 1.00 0.00 C ATOM 449 C HIS A 33 24.489 6.799 2.585 1.00 0.00 C ATOM 450 O HIS A 33 24.490 6.742 3.799 1.00 0.00 O ATOM 451 CB HIS A 33 24.998 5.350 0.631 1.00 0.00 C ATOM 452 CG HIS A 33 24.290 4.119 1.207 1.00 0.00 C ATOM 453 ND1 HIS A 33 23.991 3.960 2.415 1.00 0.00 N ATOM 454 CD2 HIS A 33 23.846 2.977 0.568 1.00 0.00 C ATOM 455 CE1 HIS A 33 23.408 2.846 2.603 1.00 0.00 C ATOM 456 NE2 HIS A 33 23.272 2.149 1.477 1.00 0.00 N ATOM 0 H HIS A 33 25.912 4.876 3.434 1.00 0.00 H new ATOM 0 HA HIS A 33 26.262 6.951 1.388 1.00 0.00 H new ATOM 0 HB2 HIS A 33 24.290 5.963 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 33 25.774 5.042 -0.070 1.00 0.00 H new ATOM 0 HD2 HIS A 33 23.941 2.775 -0.489 1.00 0.00 H new ATOM 0 HE1 HIS A 33 23.062 2.504 3.567 1.00 0.00 H new ATOM 0 HE2 HIS A 33 22.847 1.233 1.335 1.00 0.00 H new ATOM 464 N SER A 34 23.546 7.387 1.898 1.00 0.00 N ATOM 465 CA SER A 34 22.410 8.033 2.607 1.00 0.00 C ATOM 466 C SER A 34 21.182 7.116 2.599 1.00 0.00 C ATOM 467 O SER A 34 20.057 7.578 2.629 1.00 0.00 O ATOM 468 CB SER A 34 22.078 9.345 1.865 1.00 0.00 C ATOM 469 OG SER A 34 22.883 9.292 0.696 1.00 0.00 O ATOM 0 H SER A 34 23.515 7.446 0.880 1.00 0.00 H new ATOM 0 HA SER A 34 22.682 8.230 3.644 1.00 0.00 H new ATOM 0 HB2 SER A 34 21.018 9.406 1.617 1.00 0.00 H new ATOM 0 HB3 SER A 34 22.314 10.218 2.473 1.00 0.00 H new ATOM 0 HG SER A 34 22.732 10.097 0.158 1.00 0.00 H new ATOM 475 N ALA A 35 21.430 5.828 2.579 1.00 0.00 N ATOM 476 CA ALA A 35 20.297 4.857 2.569 1.00 0.00 C ATOM 477 C ALA A 35 20.121 4.170 3.926 1.00 0.00 C ATOM 478 O ALA A 35 19.224 3.368 4.096 1.00 0.00 O ATOM 479 CB ALA A 35 20.600 3.786 1.513 1.00 0.00 C ATOM 0 H ALA A 35 22.361 5.412 2.569 1.00 0.00 H new ATOM 0 HA ALA A 35 19.378 5.399 2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 35 19.786 3.062 1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 35 20.700 4.257 0.535 1.00 0.00 H new ATOM 0 HB3 ALA A 35 21.530 3.277 1.767 1.00 0.00 H new ATOM 485 N CYS A 36 20.971 4.500 4.870 1.00 0.00 N ATOM 486 CA CYS A 36 20.874 3.895 6.187 1.00 0.00 C ATOM 487 C CYS A 36 20.276 4.904 7.139 1.00 0.00 C ATOM 488 O CYS A 36 19.570 5.811 6.742 1.00 0.00 O ATOM 489 CB CYS A 36 22.316 3.557 6.643 1.00 0.00 C ATOM 490 SG CYS A 36 22.617 1.980 7.500 1.00 0.00 S ATOM 0 H CYS A 36 21.729 5.174 4.759 1.00 0.00 H new ATOM 0 HA CYS A 36 20.252 3.000 6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 36 22.955 3.580 5.760 1.00 0.00 H new ATOM 0 HB3 CYS A 36 22.651 4.359 7.301 1.00 0.00 H new ATOM 495 N LYS A 37 20.571 4.720 8.354 1.00 0.00 N ATOM 496 CA LYS A 37 20.057 5.636 9.406 1.00 0.00 C ATOM 497 C LYS A 37 21.171 6.546 9.840 1.00 0.00 C ATOM 498 O LYS A 37 21.101 7.752 9.729 1.00 0.00 O ATOM 499 CB LYS A 37 19.601 4.808 10.619 1.00 0.00 C ATOM 500 CG LYS A 37 18.079 4.634 10.582 1.00 0.00 C ATOM 501 CD LYS A 37 17.631 3.918 11.860 1.00 0.00 C ATOM 502 CE LYS A 37 16.209 3.388 11.667 1.00 0.00 C ATOM 503 NZ LYS A 37 15.317 4.461 11.143 1.00 0.00 N ATOM 0 H LYS A 37 21.160 3.961 8.696 1.00 0.00 H new ATOM 0 HA LYS A 37 19.221 6.216 9.015 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.089 3.833 10.610 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.898 5.305 11.543 1.00 0.00 H new ATOM 0 HG2 LYS A 37 17.590 5.605 10.503 1.00 0.00 H new ATOM 0 HG3 LYS A 37 17.787 4.057 9.704 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.310 3.097 12.088 1.00 0.00 H new ATOM 0 HD3 LYS A 37 17.665 4.604 12.706 1.00 0.00 H new ATOM 0 HE2 LYS A 37 16.220 2.546 10.975 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.822 3.016 12.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 14.325 4.203 11.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.532 5.357 11.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 15.471 4.572 10.121 1.00 0.00 H new ATOM 517 N SER A 38 22.179 5.919 10.332 1.00 0.00 N ATOM 518 CA SER A 38 23.358 6.642 10.806 1.00 0.00 C ATOM 519 C SER A 38 24.580 5.749 10.665 1.00 0.00 C ATOM 520 O SER A 38 24.701 4.754 11.349 1.00 0.00 O ATOM 521 CB SER A 38 23.146 6.966 12.283 1.00 0.00 C ATOM 522 OG SER A 38 23.211 8.384 12.344 1.00 0.00 O ATOM 0 H SER A 38 22.234 4.905 10.427 1.00 0.00 H new ATOM 0 HA SER A 38 23.506 7.555 10.229 1.00 0.00 H new ATOM 0 HB2 SER A 38 22.184 6.596 12.637 1.00 0.00 H new ATOM 0 HB3 SER A 38 23.913 6.505 12.905 1.00 0.00 H new ATOM 0 HG SER A 38 23.081 8.678 13.270 1.00 0.00 H new ATOM 528 N CYS A 39 25.447 6.097 9.757 1.00 0.00 N ATOM 529 CA CYS A 39 26.664 5.271 9.565 1.00 0.00 C ATOM 530 C CYS A 39 27.893 5.916 10.153 1.00 0.00 C ATOM 531 O CYS A 39 28.163 7.082 9.942 1.00 0.00 O ATOM 532 CB CYS A 39 26.909 5.079 8.071 1.00 0.00 C ATOM 533 SG CYS A 39 26.956 3.381 7.444 1.00 0.00 S ATOM 0 H CYS A 39 25.365 6.910 9.146 1.00 0.00 H new ATOM 0 HA CYS A 39 26.492 4.322 10.073 1.00 0.00 H new ATOM 0 HB2 CYS A 39 26.129 5.616 7.530 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.857 5.556 7.821 1.00 0.00 H new ATOM 538 N ILE A 40 28.610 5.136 10.883 1.00 0.00 N ATOM 539 CA ILE A 40 29.846 5.644 11.515 1.00 0.00 C ATOM 540 C ILE A 40 30.961 5.503 10.511 1.00 0.00 C ATOM 541 O ILE A 40 30.968 4.553 9.754 1.00 0.00 O ATOM 542 CB ILE A 40 30.181 4.759 12.732 1.00 0.00 C ATOM 543 CG1 ILE A 40 28.904 4.201 13.368 1.00 0.00 C ATOM 544 CG2 ILE A 40 30.953 5.581 13.790 1.00 0.00 C ATOM 545 CD1 ILE A 40 27.849 5.303 13.525 1.00 0.00 C ATOM 0 H ILE A 40 28.395 4.157 11.074 1.00 0.00 H new ATOM 0 HA ILE A 40 29.722 6.681 11.827 1.00 0.00 H new ATOM 0 HB ILE A 40 30.798 3.930 12.385 1.00 0.00 H new ATOM 0 HG12 ILE A 40 28.506 3.396 12.750 1.00 0.00 H new ATOM 0 HG13 ILE A 40 29.135 3.771 14.342 1.00 0.00 H new ATOM 0 HG21 ILE A 40 31.185 4.947 14.646 1.00 0.00 H new ATOM 0 HG22 ILE A 40 31.879 5.956 13.355 1.00 0.00 H new ATOM 0 HG23 ILE A 40 30.340 6.421 14.117 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.950 4.885 13.979 1.00 0.00 H new ATOM 0 HD12 ILE A 40 28.242 6.095 14.162 1.00 0.00 H new ATOM 0 HD13 ILE A 40 27.603 5.714 12.546 1.00 0.00 H new ATOM 557 N CYS A 41 31.885 6.424 10.486 1.00 0.00 N ATOM 558 CA CYS A 41 32.962 6.259 9.493 1.00 0.00 C ATOM 559 C CYS A 41 34.266 6.910 9.864 1.00 0.00 C ATOM 560 O CYS A 41 34.319 7.986 10.426 1.00 0.00 O ATOM 561 CB CYS A 41 32.522 6.858 8.166 1.00 0.00 C ATOM 562 SG CYS A 41 32.848 5.898 6.666 1.00 0.00 S ATOM 0 H CYS A 41 31.936 7.247 11.086 1.00 0.00 H new ATOM 0 HA CYS A 41 33.137 5.185 9.438 1.00 0.00 H new ATOM 0 HB2 CYS A 41 31.449 7.043 8.220 1.00 0.00 H new ATOM 0 HB3 CYS A 41 33.008 7.828 8.057 1.00 0.00 H new ATOM 567 N ALA A 42 35.294 6.207 9.522 1.00 0.00 N ATOM 568 CA ALA A 42 36.660 6.676 9.794 1.00 0.00 C ATOM 569 C ALA A 42 37.261 7.185 8.493 1.00 0.00 C ATOM 570 O ALA A 42 37.665 6.398 7.648 1.00 0.00 O ATOM 571 CB ALA A 42 37.496 5.495 10.307 1.00 0.00 C ATOM 0 H ALA A 42 35.240 5.303 9.053 1.00 0.00 H new ATOM 0 HA ALA A 42 36.649 7.471 10.539 1.00 0.00 H new ATOM 0 HB1 ALA A 42 38.512 5.831 10.512 1.00 0.00 H new ATOM 0 HB2 ALA A 42 37.051 5.104 11.222 1.00 0.00 H new ATOM 0 HB3 ALA A 42 37.519 4.710 9.551 1.00 0.00 H new ATOM 577 N LEU A 43 37.291 8.478 8.334 1.00 0.00 N ATOM 578 CA LEU A 43 37.863 9.045 7.087 1.00 0.00 C ATOM 579 C LEU A 43 39.381 8.915 7.069 1.00 0.00 C ATOM 580 O LEU A 43 40.075 9.773 6.560 1.00 0.00 O ATOM 581 CB LEU A 43 37.481 10.534 7.015 1.00 0.00 C ATOM 582 CG LEU A 43 37.044 10.883 5.586 1.00 0.00 C ATOM 583 CD1 LEU A 43 35.581 10.474 5.389 1.00 0.00 C ATOM 584 CD2 LEU A 43 37.171 12.393 5.380 1.00 0.00 C ATOM 0 H LEU A 43 36.947 9.161 9.009 1.00 0.00 H new ATOM 0 HA LEU A 43 37.466 8.498 6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 43 36.674 10.747 7.716 1.00 0.00 H new ATOM 0 HB3 LEU A 43 38.329 11.152 7.308 1.00 0.00 H new ATOM 0 HG LEU A 43 37.673 10.355 4.870 1.00 0.00 H new ATOM 0 HD11 LEU A 43 35.268 10.721 4.375 1.00 0.00 H new ATOM 0 HD12 LEU A 43 35.478 9.401 5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 43 34.954 11.009 6.103 1.00 0.00 H new ATOM 0 HD21 LEU A 43 36.862 12.649 4.367 1.00 0.00 H new ATOM 0 HD22 LEU A 43 36.534 12.913 6.096 1.00 0.00 H new ATOM 0 HD23 LEU A 43 38.207 12.695 5.531 1.00 0.00 H new ATOM 596 N SER A 44 39.863 7.831 7.621 1.00 0.00 N ATOM 597 CA SER A 44 41.329 7.602 7.660 1.00 0.00 C ATOM 598 C SER A 44 41.675 6.339 6.890 1.00 0.00 C ATOM 599 O SER A 44 40.914 5.394 6.872 1.00 0.00 O ATOM 600 CB SER A 44 41.752 7.415 9.124 1.00 0.00 C ATOM 601 OG SER A 44 40.598 7.777 9.867 1.00 0.00 O ATOM 0 H SER A 44 39.299 7.096 8.046 1.00 0.00 H new ATOM 0 HA SER A 44 41.844 8.452 7.213 1.00 0.00 H new ATOM 0 HB2 SER A 44 42.049 6.386 9.325 1.00 0.00 H new ATOM 0 HB3 SER A 44 42.603 8.047 9.377 1.00 0.00 H new ATOM 0 HG SER A 44 40.783 7.683 10.825 1.00 0.00 H new ATOM 607 N TYR A 45 42.812 6.336 6.265 1.00 0.00 N ATOM 608 CA TYR A 45 43.197 5.135 5.503 1.00 0.00 C ATOM 609 C TYR A 45 43.735 4.050 6.468 1.00 0.00 C ATOM 610 O TYR A 45 44.546 4.358 7.320 1.00 0.00 O ATOM 611 CB TYR A 45 44.325 5.525 4.533 1.00 0.00 C ATOM 612 CG TYR A 45 43.755 6.381 3.401 1.00 0.00 C ATOM 613 CD1 TYR A 45 43.459 7.712 3.609 1.00 0.00 C ATOM 614 CD2 TYR A 45 43.528 5.832 2.156 1.00 0.00 C ATOM 615 CE1 TYR A 45 42.945 8.484 2.587 1.00 0.00 C ATOM 616 CE2 TYR A 45 43.014 6.603 1.134 1.00 0.00 C ATOM 617 CZ TYR A 45 42.718 7.934 1.342 1.00 0.00 C ATOM 618 OH TYR A 45 42.204 8.705 0.319 1.00 0.00 O ATOM 0 H TYR A 45 43.482 7.105 6.250 1.00 0.00 H new ATOM 0 HA TYR A 45 42.332 4.747 4.965 1.00 0.00 H new ATOM 0 HB2 TYR A 45 45.101 6.076 5.064 1.00 0.00 H new ATOM 0 HB3 TYR A 45 44.793 4.629 4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 45 43.631 8.154 4.579 1.00 0.00 H new ATOM 0 HD2 TYR A 45 43.754 4.791 1.980 1.00 0.00 H new ATOM 0 HE1 TYR A 45 42.719 9.525 2.763 1.00 0.00 H new ATOM 0 HE2 TYR A 45 42.842 6.161 0.164 1.00 0.00 H new ATOM 0 HH TYR A 45 42.109 8.157 -0.488 1.00 0.00 H new ATOM 628 N PRO A 46 43.291 2.790 6.339 1.00 0.00 N ATOM 629 CA PRO A 46 42.298 2.329 5.342 1.00 0.00 C ATOM 630 C PRO A 46 40.877 2.794 5.697 1.00 0.00 C ATOM 631 O PRO A 46 40.374 2.490 6.760 1.00 0.00 O ATOM 632 CB PRO A 46 42.348 0.788 5.434 1.00 0.00 C ATOM 633 CG PRO A 46 43.283 0.419 6.620 1.00 0.00 C ATOM 634 CD PRO A 46 43.818 1.732 7.208 1.00 0.00 C ATOM 0 HA PRO A 46 42.526 2.723 4.352 1.00 0.00 H new ATOM 0 HB2 PRO A 46 41.349 0.381 5.593 1.00 0.00 H new ATOM 0 HB3 PRO A 46 42.722 0.361 4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 46 42.739 -0.147 7.376 1.00 0.00 H new ATOM 0 HG3 PRO A 46 44.104 -0.212 6.280 1.00 0.00 H new ATOM 0 HD2 PRO A 46 43.485 1.866 8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 46 44.908 1.741 7.222 1.00 0.00 H new ATOM 642 N ALA A 47 40.263 3.524 4.803 1.00 0.00 N ATOM 643 CA ALA A 47 38.879 4.011 5.077 1.00 0.00 C ATOM 644 C ALA A 47 38.023 2.913 5.689 1.00 0.00 C ATOM 645 O ALA A 47 38.192 1.750 5.384 1.00 0.00 O ATOM 646 CB ALA A 47 38.228 4.411 3.746 1.00 0.00 C ATOM 0 H ALA A 47 40.655 3.802 3.903 1.00 0.00 H new ATOM 0 HA ALA A 47 38.943 4.851 5.769 1.00 0.00 H new ATOM 0 HB1 ALA A 47 37.215 4.769 3.930 1.00 0.00 H new ATOM 0 HB2 ALA A 47 38.814 5.202 3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 47 38.192 3.546 3.084 1.00 0.00 H new ATOM 652 N GLN A 48 37.116 3.300 6.543 1.00 0.00 N ATOM 653 CA GLN A 48 36.242 2.275 7.177 1.00 0.00 C ATOM 654 C GLN A 48 34.877 2.855 7.498 1.00 0.00 C ATOM 655 O GLN A 48 34.756 4.022 7.813 1.00 0.00 O ATOM 656 CB GLN A 48 36.894 1.802 8.477 1.00 0.00 C ATOM 657 CG GLN A 48 36.869 0.272 8.522 1.00 0.00 C ATOM 658 CD GLN A 48 35.422 -0.217 8.416 1.00 0.00 C ATOM 659 OE1 GLN A 48 34.508 0.341 9.161 1.00 0.00 O flip ATOM 660 NE2 GLN A 48 35.113 -1.112 7.655 1.00 0.00 N flip ATOM 0 H GLN A 48 36.944 4.265 6.825 1.00 0.00 H new ATOM 0 HA GLN A 48 36.118 1.444 6.483 1.00 0.00 H new ATOM 0 HB2 GLN A 48 37.921 2.163 8.536 1.00 0.00 H new ATOM 0 HB3 GLN A 48 36.362 2.212 9.335 1.00 0.00 H new ATOM 0 HG2 GLN A 48 37.463 -0.136 7.705 1.00 0.00 H new ATOM 0 HG3 GLN A 48 37.317 -0.083 9.450 1.00 0.00 H new ATOM 0 HE21 GLN A 48 35.823 -1.552 7.070 1.00 0.00 H new ATOM 0 HE22 GLN A 48 34.143 -1.423 7.601 1.00 0.00 H new ATOM 669 N CYS A 49 33.870 2.032 7.418 1.00 0.00 N ATOM 670 CA CYS A 49 32.510 2.535 7.722 1.00 0.00 C ATOM 671 C CYS A 49 31.621 1.454 8.298 1.00 0.00 C ATOM 672 O CYS A 49 31.852 0.276 8.109 1.00 0.00 O ATOM 673 CB CYS A 49 31.874 3.054 6.432 1.00 0.00 C ATOM 674 SG CYS A 49 31.215 4.738 6.450 1.00 0.00 S ATOM 0 H CYS A 49 33.931 1.047 7.159 1.00 0.00 H new ATOM 0 HA CYS A 49 32.605 3.328 8.464 1.00 0.00 H new ATOM 0 HB2 CYS A 49 32.620 2.992 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 49 31.064 2.378 6.160 1.00 0.00 H new ATOM 679 N PHE A 50 30.611 1.885 9.001 1.00 0.00 N ATOM 680 CA PHE A 50 29.678 0.917 9.612 1.00 0.00 C ATOM 681 C PHE A 50 28.269 1.477 9.643 1.00 0.00 C ATOM 682 O PHE A 50 28.088 2.662 9.771 1.00 0.00 O ATOM 683 CB PHE A 50 30.120 0.704 11.049 1.00 0.00 C ATOM 684 CG PHE A 50 30.473 -0.757 11.277 1.00 0.00 C ATOM 685 CD1 PHE A 50 29.481 -1.681 11.535 1.00 0.00 C ATOM 686 CD2 PHE A 50 31.797 -1.159 11.311 1.00 0.00 C ATOM 687 CE1 PHE A 50 29.806 -2.987 11.837 1.00 0.00 C ATOM 688 CE2 PHE A 50 32.119 -2.466 11.612 1.00 0.00 C ATOM 689 CZ PHE A 50 31.125 -3.377 11.875 1.00 0.00 C ATOM 0 H PHE A 50 30.397 2.867 9.175 1.00 0.00 H new ATOM 0 HA PHE A 50 29.685 -0.007 9.034 1.00 0.00 H new ATOM 0 HB2 PHE A 50 30.983 1.333 11.269 1.00 0.00 H new ATOM 0 HB3 PHE A 50 29.324 1.004 11.731 1.00 0.00 H new ATOM 0 HD1 PHE A 50 28.444 -1.380 11.500 1.00 0.00 H new ATOM 0 HD2 PHE A 50 32.581 -0.447 11.101 1.00 0.00 H new ATOM 0 HE1 PHE A 50 29.025 -3.704 12.044 1.00 0.00 H new ATOM 0 HE2 PHE A 50 33.154 -2.774 11.641 1.00 0.00 H new ATOM 0 HZ PHE A 50 31.379 -4.400 12.112 1.00 0.00 H new ATOM 699 N CYS A 51 27.301 0.608 9.541 1.00 0.00 N ATOM 700 CA CYS A 51 25.879 1.071 9.567 1.00 0.00 C ATOM 701 C CYS A 51 25.244 0.555 10.853 1.00 0.00 C ATOM 702 O CYS A 51 25.019 -0.631 10.989 1.00 0.00 O ATOM 703 CB CYS A 51 25.148 0.455 8.349 1.00 0.00 C ATOM 704 SG CYS A 51 24.547 1.586 7.060 1.00 0.00 S ATOM 0 H CYS A 51 27.429 -0.399 9.441 1.00 0.00 H new ATOM 0 HA CYS A 51 25.815 2.158 9.526 1.00 0.00 H new ATOM 0 HB2 CYS A 51 25.824 -0.259 7.879 1.00 0.00 H new ATOM 0 HB3 CYS A 51 24.295 -0.111 8.722 1.00 0.00 H new ATOM 709 N VAL A 52 24.962 1.438 11.782 1.00 0.00 N ATOM 710 CA VAL A 52 24.344 0.947 13.053 1.00 0.00 C ATOM 711 C VAL A 52 22.859 0.743 12.888 1.00 0.00 C ATOM 712 O VAL A 52 22.148 0.494 13.842 1.00 0.00 O ATOM 713 CB VAL A 52 24.596 1.964 14.171 1.00 0.00 C ATOM 714 CG1 VAL A 52 26.072 1.908 14.572 1.00 0.00 C ATOM 715 CG2 VAL A 52 24.262 3.360 13.667 1.00 0.00 C ATOM 0 H VAL A 52 25.126 2.443 11.721 1.00 0.00 H new ATOM 0 HA VAL A 52 24.799 -0.010 13.309 1.00 0.00 H new ATOM 0 HB VAL A 52 23.970 1.730 15.032 1.00 0.00 H new ATOM 0 HG11 VAL A 52 26.261 2.629 15.368 1.00 0.00 H new ATOM 0 HG12 VAL A 52 26.315 0.906 14.925 1.00 0.00 H new ATOM 0 HG13 VAL A 52 26.693 2.149 13.709 1.00 0.00 H new ATOM 0 HG21 VAL A 52 24.440 4.086 14.461 1.00 0.00 H new ATOM 0 HG22 VAL A 52 24.892 3.598 12.810 1.00 0.00 H new ATOM 0 HG23 VAL A 52 23.214 3.398 13.369 1.00 0.00 H new ATOM 725 N ASP A 53 22.416 0.856 11.681 1.00 0.00 N ATOM 726 CA ASP A 53 20.979 0.672 11.417 1.00 0.00 C ATOM 727 C ASP A 53 20.612 -0.799 11.515 1.00 0.00 C ATOM 728 O ASP A 53 21.381 -1.656 11.121 1.00 0.00 O ATOM 729 CB ASP A 53 20.698 1.161 10.000 1.00 0.00 C ATOM 730 CG ASP A 53 19.212 1.496 9.858 1.00 0.00 C ATOM 731 OD1 ASP A 53 18.486 1.134 10.769 1.00 0.00 O ATOM 732 OD2 ASP A 53 18.887 2.094 8.846 1.00 0.00 O ATOM 0 H ASP A 53 22.988 1.068 10.864 1.00 0.00 H new ATOM 0 HA ASP A 53 20.393 1.229 12.148 1.00 0.00 H new ATOM 0 HB2 ASP A 53 21.302 2.042 9.782 1.00 0.00 H new ATOM 0 HB3 ASP A 53 20.979 0.395 9.278 1.00 0.00 H new ATOM 737 N ILE A 54 19.450 -1.067 12.041 1.00 0.00 N ATOM 738 CA ILE A 54 19.017 -2.481 12.171 1.00 0.00 C ATOM 739 C ILE A 54 17.556 -2.644 11.797 1.00 0.00 C ATOM 740 O ILE A 54 16.750 -1.757 11.999 1.00 0.00 O ATOM 741 CB ILE A 54 19.200 -2.926 13.624 1.00 0.00 C ATOM 742 CG1 ILE A 54 20.534 -2.417 14.156 1.00 0.00 C ATOM 743 CG2 ILE A 54 19.209 -4.467 13.663 1.00 0.00 C ATOM 744 CD1 ILE A 54 20.858 -3.131 15.473 1.00 0.00 C ATOM 0 H ILE A 54 18.787 -0.372 12.384 1.00 0.00 H new ATOM 0 HA ILE A 54 19.622 -3.088 11.497 1.00 0.00 H new ATOM 0 HB ILE A 54 18.390 -2.527 14.235 1.00 0.00 H new ATOM 0 HG12 ILE A 54 21.323 -2.599 13.426 1.00 0.00 H new ATOM 0 HG13 ILE A 54 20.488 -1.340 14.314 1.00 0.00 H new ATOM 0 HG21 ILE A 54 19.339 -4.804 14.691 1.00 0.00 H new ATOM 0 HG22 ILE A 54 18.264 -4.846 13.273 1.00 0.00 H new ATOM 0 HG23 ILE A 54 20.030 -4.842 13.052 1.00 0.00 H new ATOM 0 HD11 ILE A 54 21.812 -2.770 15.858 1.00 0.00 H new ATOM 0 HD12 ILE A 54 20.073 -2.926 16.201 1.00 0.00 H new ATOM 0 HD13 ILE A 54 20.920 -4.205 15.299 1.00 0.00 H new ATOM 756 N THR A 55 17.255 -3.783 11.253 1.00 0.00 N ATOM 757 CA THR A 55 15.872 -4.074 10.840 1.00 0.00 C ATOM 758 C THR A 55 15.478 -5.473 11.328 1.00 0.00 C ATOM 759 O THR A 55 16.130 -6.017 12.205 1.00 0.00 O ATOM 760 CB THR A 55 15.835 -4.000 9.307 1.00 0.00 C ATOM 761 OG1 THR A 55 14.566 -4.468 8.923 1.00 0.00 O ATOM 762 CG2 THR A 55 16.832 -4.992 8.673 1.00 0.00 C ATOM 0 H THR A 55 17.923 -4.533 11.076 1.00 0.00 H new ATOM 0 HA THR A 55 15.168 -3.361 11.268 1.00 0.00 H new ATOM 0 HB THR A 55 16.066 -2.982 8.994 1.00 0.00 H new ATOM 0 HG1 THR A 55 14.323 -4.081 8.056 1.00 0.00 H new ATOM 0 HG21 THR A 55 16.781 -4.915 7.587 1.00 0.00 H new ATOM 0 HG22 THR A 55 17.842 -4.756 9.007 1.00 0.00 H new ATOM 0 HG23 THR A 55 16.578 -6.007 8.977 1.00 0.00 H new ATOM 770 N ASP A 56 14.428 -6.030 10.765 1.00 0.00 N ATOM 771 CA ASP A 56 13.995 -7.389 11.198 1.00 0.00 C ATOM 772 C ASP A 56 13.863 -8.349 10.015 1.00 0.00 C ATOM 773 O ASP A 56 13.075 -9.273 10.058 1.00 0.00 O ATOM 774 CB ASP A 56 12.625 -7.256 11.873 1.00 0.00 C ATOM 775 CG ASP A 56 12.655 -6.069 12.836 1.00 0.00 C ATOM 776 OD1 ASP A 56 12.525 -4.964 12.335 1.00 0.00 O ATOM 777 OD2 ASP A 56 12.807 -6.332 14.016 1.00 0.00 O ATOM 0 H ASP A 56 13.861 -5.603 10.032 1.00 0.00 H new ATOM 0 HA ASP A 56 14.746 -7.793 11.877 1.00 0.00 H new ATOM 0 HB2 ASP A 56 11.848 -7.111 11.122 1.00 0.00 H new ATOM 0 HB3 ASP A 56 12.381 -8.171 12.412 1.00 0.00 H new ATOM 782 N PHE A 57 14.630 -8.124 8.978 1.00 0.00 N ATOM 783 CA PHE A 57 14.529 -9.041 7.806 1.00 0.00 C ATOM 784 C PHE A 57 15.788 -9.028 6.932 1.00 0.00 C ATOM 785 O PHE A 57 15.871 -9.767 5.970 1.00 0.00 O ATOM 786 CB PHE A 57 13.325 -8.627 6.943 1.00 0.00 C ATOM 787 CG PHE A 57 13.087 -7.118 7.051 1.00 0.00 C ATOM 788 CD1 PHE A 57 13.692 -6.246 6.161 1.00 0.00 C ATOM 789 CD2 PHE A 57 12.237 -6.608 8.017 1.00 0.00 C ATOM 790 CE1 PHE A 57 13.448 -4.891 6.236 1.00 0.00 C ATOM 791 CE2 PHE A 57 11.995 -5.252 8.090 1.00 0.00 C ATOM 792 CZ PHE A 57 12.600 -4.394 7.200 1.00 0.00 C ATOM 0 H PHE A 57 15.305 -7.364 8.893 1.00 0.00 H new ATOM 0 HA PHE A 57 14.409 -10.051 8.197 1.00 0.00 H new ATOM 0 HB2 PHE A 57 13.503 -8.900 5.903 1.00 0.00 H new ATOM 0 HB3 PHE A 57 12.435 -9.166 7.266 1.00 0.00 H new ATOM 0 HD1 PHE A 57 14.359 -6.630 5.403 1.00 0.00 H new ATOM 0 HD2 PHE A 57 11.760 -7.276 8.718 1.00 0.00 H new ATOM 0 HE1 PHE A 57 13.923 -4.218 5.537 1.00 0.00 H new ATOM 0 HE2 PHE A 57 11.330 -4.863 8.847 1.00 0.00 H new ATOM 0 HZ PHE A 57 12.410 -3.332 7.258 1.00 0.00 H new ATOM 802 N CYS A 58 16.750 -8.204 7.265 1.00 0.00 N ATOM 803 CA CYS A 58 17.985 -8.168 6.440 1.00 0.00 C ATOM 804 C CYS A 58 17.680 -7.834 4.988 1.00 0.00 C ATOM 805 O CYS A 58 17.180 -8.657 4.244 1.00 0.00 O ATOM 806 CB CYS A 58 18.659 -9.553 6.491 1.00 0.00 C ATOM 807 SG CYS A 58 20.380 -9.637 7.042 1.00 0.00 S ATOM 0 H CYS A 58 16.731 -7.566 8.061 1.00 0.00 H new ATOM 0 HA CYS A 58 18.639 -7.395 6.843 1.00 0.00 H new ATOM 0 HB2 CYS A 58 18.066 -10.189 7.148 1.00 0.00 H new ATOM 0 HB3 CYS A 58 18.606 -9.988 5.493 1.00 0.00 H new ATOM 812 N TYR A 59 17.974 -6.626 4.612 1.00 0.00 N ATOM 813 CA TYR A 59 17.710 -6.230 3.211 1.00 0.00 C ATOM 814 C TYR A 59 18.447 -7.174 2.270 1.00 0.00 C ATOM 815 O TYR A 59 19.537 -7.622 2.568 1.00 0.00 O ATOM 816 CB TYR A 59 18.205 -4.786 2.977 1.00 0.00 C ATOM 817 CG TYR A 59 18.029 -3.966 4.262 1.00 0.00 C ATOM 818 CD1 TYR A 59 16.875 -4.081 5.008 1.00 0.00 C ATOM 819 CD2 TYR A 59 19.008 -3.081 4.680 1.00 0.00 C ATOM 820 CE1 TYR A 59 16.698 -3.328 6.145 1.00 0.00 C ATOM 821 CE2 TYR A 59 18.828 -2.327 5.822 1.00 0.00 C ATOM 822 CZ TYR A 59 17.673 -2.444 6.564 1.00 0.00 C ATOM 823 OH TYR A 59 17.499 -1.695 7.711 1.00 0.00 O ATOM 0 H TYR A 59 18.381 -5.904 5.207 1.00 0.00 H new ATOM 0 HA TYR A 59 16.639 -6.282 3.017 1.00 0.00 H new ATOM 0 HB2 TYR A 59 19.254 -4.794 2.680 1.00 0.00 H new ATOM 0 HB3 TYR A 59 17.646 -4.327 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 59 16.103 -4.769 4.696 1.00 0.00 H new ATOM 0 HD2 TYR A 59 19.919 -2.980 4.109 1.00 0.00 H new ATOM 0 HE1 TYR A 59 15.787 -3.429 6.716 1.00 0.00 H new ATOM 0 HE2 TYR A 59 19.599 -1.639 6.137 1.00 0.00 H new ATOM 0 HH TYR A 59 18.286 -1.128 7.854 1.00 0.00 H new ATOM 833 N GLU A 60 17.847 -7.461 1.154 1.00 0.00 N ATOM 834 CA GLU A 60 18.507 -8.378 0.192 1.00 0.00 C ATOM 835 C GLU A 60 19.810 -7.765 -0.374 1.00 0.00 C ATOM 836 O GLU A 60 19.979 -6.552 -0.383 1.00 0.00 O ATOM 837 CB GLU A 60 17.526 -8.618 -0.968 1.00 0.00 C ATOM 838 CG GLU A 60 16.705 -9.878 -0.681 1.00 0.00 C ATOM 839 CD GLU A 60 15.396 -9.820 -1.472 1.00 0.00 C ATOM 840 OE1 GLU A 60 14.499 -9.150 -0.987 1.00 0.00 O ATOM 841 OE2 GLU A 60 15.367 -10.451 -2.515 1.00 0.00 O ATOM 0 H GLU A 60 16.936 -7.104 0.868 1.00 0.00 H new ATOM 0 HA GLU A 60 18.767 -9.306 0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 60 16.866 -7.759 -1.086 1.00 0.00 H new ATOM 0 HB3 GLU A 60 18.072 -8.731 -1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 60 17.272 -10.766 -0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 60 16.495 -9.954 0.386 1.00 0.00 H new ATOM 848 N PRO A 61 20.724 -8.620 -0.837 1.00 0.00 N ATOM 849 CA PRO A 61 21.983 -8.140 -1.393 1.00 0.00 C ATOM 850 C PRO A 61 21.720 -7.126 -2.482 1.00 0.00 C ATOM 851 O PRO A 61 20.608 -6.991 -2.953 1.00 0.00 O ATOM 852 CB PRO A 61 22.661 -9.390 -1.989 1.00 0.00 C ATOM 853 CG PRO A 61 21.771 -10.614 -1.636 1.00 0.00 C ATOM 854 CD PRO A 61 20.563 -10.089 -0.845 1.00 0.00 C ATOM 0 HA PRO A 61 22.603 -7.654 -0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 61 22.767 -9.291 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 61 23.664 -9.514 -1.581 1.00 0.00 H new ATOM 0 HG2 PRO A 61 21.444 -11.125 -2.542 1.00 0.00 H new ATOM 0 HG3 PRO A 61 22.331 -11.339 -1.045 1.00 0.00 H new ATOM 0 HD2 PRO A 61 19.625 -10.381 -1.316 1.00 0.00 H new ATOM 0 HD3 PRO A 61 20.549 -10.491 0.168 1.00 0.00 H new ATOM 862 N CYS A 62 22.735 -6.428 -2.864 1.00 0.00 N ATOM 863 CA CYS A 62 22.546 -5.419 -3.922 1.00 0.00 C ATOM 864 C CYS A 62 22.424 -6.057 -5.287 1.00 0.00 C ATOM 865 O CYS A 62 22.735 -7.215 -5.471 1.00 0.00 O ATOM 866 CB CYS A 62 23.745 -4.463 -3.919 1.00 0.00 C ATOM 867 SG CYS A 62 23.387 -2.689 -3.823 1.00 0.00 S ATOM 0 H CYS A 62 23.682 -6.510 -2.494 1.00 0.00 H new ATOM 0 HA CYS A 62 21.621 -4.880 -3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 62 24.384 -4.725 -3.076 1.00 0.00 H new ATOM 0 HB3 CYS A 62 24.323 -4.643 -4.825 1.00 0.00 H new ATOM 872 N LYS A 63 21.952 -5.273 -6.212 1.00 0.00 N ATOM 873 CA LYS A 63 21.775 -5.765 -7.610 1.00 0.00 C ATOM 874 C LYS A 63 20.634 -6.789 -7.694 1.00 0.00 C ATOM 875 O LYS A 63 20.858 -7.959 -7.929 1.00 0.00 O ATOM 876 CB LYS A 63 23.090 -6.433 -8.076 1.00 0.00 C ATOM 877 CG LYS A 63 24.285 -5.642 -7.524 1.00 0.00 C ATOM 878 CD LYS A 63 25.397 -5.603 -8.573 1.00 0.00 C ATOM 879 CE LYS A 63 25.078 -4.517 -9.603 1.00 0.00 C ATOM 880 NZ LYS A 63 25.531 -4.936 -10.957 1.00 0.00 N ATOM 0 H LYS A 63 21.678 -4.302 -6.061 1.00 0.00 H new ATOM 0 HA LYS A 63 21.527 -4.918 -8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 63 23.130 -7.465 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 63 23.130 -6.462 -9.165 1.00 0.00 H new ATOM 0 HG2 LYS A 63 23.977 -4.629 -7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 63 24.650 -6.106 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 63 26.356 -5.399 -8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 63 25.485 -6.572 -9.064 1.00 0.00 H new ATOM 0 HE2 LYS A 63 24.006 -4.323 -9.616 1.00 0.00 H new ATOM 0 HE3 LYS A 63 25.568 -3.585 -9.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 25.307 -4.188 -11.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 26.558 -5.099 -10.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 25.045 -5.814 -11.230 1.00 0.00 H new ATOM 894 N PRO A 64 19.413 -6.314 -7.497 1.00 0.00 N ATOM 895 CA PRO A 64 18.236 -7.182 -7.548 1.00 0.00 C ATOM 896 C PRO A 64 17.987 -7.713 -8.958 1.00 0.00 C ATOM 897 O PRO A 64 18.616 -7.288 -9.908 1.00 0.00 O ATOM 898 CB PRO A 64 17.058 -6.280 -7.126 1.00 0.00 C ATOM 899 CG PRO A 64 17.622 -4.847 -6.909 1.00 0.00 C ATOM 900 CD PRO A 64 19.130 -4.896 -7.202 1.00 0.00 C ATOM 0 HA PRO A 64 18.364 -8.052 -6.904 1.00 0.00 H new ATOM 0 HB2 PRO A 64 16.284 -6.275 -7.894 1.00 0.00 H new ATOM 0 HB3 PRO A 64 16.597 -6.653 -6.211 1.00 0.00 H new ATOM 0 HG2 PRO A 64 17.126 -4.135 -7.569 1.00 0.00 H new ATOM 0 HG3 PRO A 64 17.440 -4.514 -5.887 1.00 0.00 H new ATOM 0 HD2 PRO A 64 19.389 -4.257 -8.046 1.00 0.00 H new ATOM 0 HD3 PRO A 64 19.710 -4.547 -6.348 1.00 0.00 H new ATOM 908 N SER A 65 17.067 -8.634 -9.065 1.00 0.00 N ATOM 909 CA SER A 65 16.751 -9.213 -10.395 1.00 0.00 C ATOM 910 C SER A 65 15.555 -10.151 -10.293 1.00 0.00 C ATOM 911 O SER A 65 15.463 -10.942 -9.374 1.00 0.00 O ATOM 912 CB SER A 65 17.967 -10.014 -10.883 1.00 0.00 C ATOM 913 OG SER A 65 17.860 -9.973 -12.298 1.00 0.00 O ATOM 0 H SER A 65 16.523 -9.008 -8.287 1.00 0.00 H new ATOM 0 HA SER A 65 16.514 -8.408 -11.090 1.00 0.00 H new ATOM 0 HB2 SER A 65 18.901 -9.569 -10.540 1.00 0.00 H new ATOM 0 HB3 SER A 65 17.946 -11.038 -10.511 1.00 0.00 H new ATOM 0 HG SER A 65 18.608 -10.465 -12.697 1.00 0.00 H new ATOM 919 N GLU A 66 14.660 -10.051 -11.235 1.00 0.00 N ATOM 920 CA GLU A 66 13.468 -10.933 -11.202 1.00 0.00 C ATOM 921 C GLU A 66 13.785 -12.308 -11.777 1.00 0.00 C ATOM 922 O GLU A 66 12.966 -13.205 -11.733 1.00 0.00 O ATOM 923 CB GLU A 66 12.362 -10.285 -12.048 1.00 0.00 C ATOM 924 CG GLU A 66 12.138 -8.849 -11.567 1.00 0.00 C ATOM 925 CD GLU A 66 13.120 -7.918 -12.280 1.00 0.00 C ATOM 926 OE1 GLU A 66 12.983 -7.805 -13.486 1.00 0.00 O ATOM 927 OE2 GLU A 66 13.954 -7.370 -11.576 1.00 0.00 O ATOM 0 H GLU A 66 14.704 -9.401 -12.020 1.00 0.00 H new ATOM 0 HA GLU A 66 13.150 -11.057 -10.167 1.00 0.00 H new ATOM 0 HB2 GLU A 66 12.643 -10.289 -13.101 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.439 -10.858 -11.963 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.113 -8.541 -11.772 1.00 0.00 H new ATOM 0 HG3 GLU A 66 12.280 -8.788 -10.488 1.00 0.00 H new ATOM 934 N ASP A 67 14.966 -12.451 -12.306 1.00 0.00 N ATOM 935 CA ASP A 67 15.346 -13.762 -12.888 1.00 0.00 C ATOM 936 C ASP A 67 15.764 -14.740 -11.795 1.00 0.00 C ATOM 937 O ASP A 67 15.437 -15.909 -11.846 1.00 0.00 O ATOM 938 CB ASP A 67 16.532 -13.546 -13.838 1.00 0.00 C ATOM 939 CG ASP A 67 16.209 -12.398 -14.798 1.00 0.00 C ATOM 940 OD1 ASP A 67 15.066 -11.971 -14.764 1.00 0.00 O ATOM 941 OD2 ASP A 67 17.122 -12.013 -15.510 1.00 0.00 O ATOM 0 H ASP A 67 15.678 -11.723 -12.360 1.00 0.00 H new ATOM 0 HA ASP A 67 14.489 -14.177 -13.419 1.00 0.00 H new ATOM 0 HB2 ASP A 67 17.432 -13.316 -13.268 1.00 0.00 H new ATOM 0 HB3 ASP A 67 16.734 -14.458 -14.399 1.00 0.00 H new ATOM 946 N ASP A 68 16.483 -14.243 -10.822 1.00 0.00 N ATOM 947 CA ASP A 68 16.929 -15.134 -9.719 1.00 0.00 C ATOM 948 C ASP A 68 15.740 -15.629 -8.907 1.00 0.00 C ATOM 949 O ASP A 68 15.115 -16.613 -9.252 1.00 0.00 O ATOM 950 CB ASP A 68 17.856 -14.333 -8.793 1.00 0.00 C ATOM 951 CG ASP A 68 19.155 -14.007 -9.532 1.00 0.00 C ATOM 952 OD1 ASP A 68 19.157 -14.204 -10.736 1.00 0.00 O ATOM 953 OD2 ASP A 68 20.072 -13.580 -8.851 1.00 0.00 O ATOM 0 H ASP A 68 16.776 -13.269 -10.746 1.00 0.00 H new ATOM 0 HA ASP A 68 17.445 -15.994 -10.145 1.00 0.00 H new ATOM 0 HB2 ASP A 68 17.365 -13.413 -8.476 1.00 0.00 H new ATOM 0 HB3 ASP A 68 18.072 -14.907 -7.892 1.00 0.00 H new ATOM 958 N LYS A 69 15.453 -14.941 -7.838 1.00 0.00 N ATOM 959 CA LYS A 69 14.309 -15.356 -6.990 1.00 0.00 C ATOM 960 C LYS A 69 13.633 -14.143 -6.362 1.00 0.00 C ATOM 961 O LYS A 69 14.169 -13.526 -5.464 1.00 0.00 O ATOM 962 CB LYS A 69 14.843 -16.258 -5.868 1.00 0.00 C ATOM 963 CG LYS A 69 13.662 -16.846 -5.090 1.00 0.00 C ATOM 964 CD LYS A 69 13.622 -18.360 -5.302 1.00 0.00 C ATOM 965 CE LYS A 69 12.474 -18.952 -4.479 1.00 0.00 C ATOM 966 NZ LYS A 69 12.727 -18.768 -3.022 1.00 0.00 N ATOM 0 H LYS A 69 15.959 -14.115 -7.519 1.00 0.00 H new ATOM 0 HA LYS A 69 13.580 -15.883 -7.606 1.00 0.00 H new ATOM 0 HB2 LYS A 69 15.452 -17.059 -6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 69 15.486 -15.685 -5.199 1.00 0.00 H new ATOM 0 HG2 LYS A 69 13.761 -16.618 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 69 12.729 -16.395 -5.427 1.00 0.00 H new ATOM 0 HD2 LYS A 69 13.483 -18.588 -6.359 1.00 0.00 H new ATOM 0 HD3 LYS A 69 14.570 -18.807 -5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 69 11.535 -18.471 -4.755 1.00 0.00 H new ATOM 0 HE3 LYS A 69 12.367 -20.013 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.149 -19.443 -2.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.734 -18.935 -2.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 12.475 -17.798 -2.746 1.00 0.00 H new ATOM 980 N GLU A 70 12.466 -13.822 -6.850 1.00 0.00 N ATOM 981 CA GLU A 70 11.741 -12.654 -6.294 1.00 0.00 C ATOM 982 C GLU A 70 10.261 -12.718 -6.648 1.00 0.00 C ATOM 983 O GLU A 70 9.574 -11.715 -6.647 1.00 0.00 O ATOM 984 CB GLU A 70 12.339 -11.379 -6.902 1.00 0.00 C ATOM 985 CG GLU A 70 12.133 -10.215 -5.931 1.00 0.00 C ATOM 986 CD GLU A 70 13.305 -10.161 -4.951 1.00 0.00 C ATOM 987 OE1 GLU A 70 13.512 -11.171 -4.298 1.00 0.00 O ATOM 988 OE2 GLU A 70 13.927 -9.112 -4.909 1.00 0.00 O ATOM 0 H GLU A 70 11.989 -14.316 -7.604 1.00 0.00 H new ATOM 0 HA GLU A 70 11.842 -12.656 -5.209 1.00 0.00 H new ATOM 0 HB2 GLU A 70 13.402 -11.520 -7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 70 11.863 -11.160 -7.858 1.00 0.00 H new ATOM 0 HG2 GLU A 70 12.060 -9.277 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 70 11.196 -10.340 -5.389 1.00 0.00 H new ATOM 995 N ASN A 71 9.796 -13.899 -6.946 1.00 0.00 N ATOM 996 CA ASN A 71 8.364 -14.052 -7.303 1.00 0.00 C ATOM 997 C ASN A 71 7.947 -13.004 -8.331 1.00 0.00 C ATOM 998 O ASN A 71 7.511 -11.953 -7.889 1.00 0.00 O ATOM 999 CB ASN A 71 7.524 -13.860 -6.032 1.00 0.00 C ATOM 1000 CG ASN A 71 6.072 -13.589 -6.422 1.00 0.00 C ATOM 1001 OD1 ASN A 71 5.432 -12.700 -5.895 1.00 0.00 O ATOM 1002 ND2 ASN A 71 5.514 -14.331 -7.339 1.00 0.00 N ATOM 1003 OXT ASN A 71 8.088 -13.311 -9.504 1.00 0.00 O ATOM 0 H ASN A 71 10.344 -14.759 -6.957 1.00 0.00 H new ATOM 0 HA ASN A 71 8.207 -15.042 -7.730 1.00 0.00 H new ATOM 0 HB2 ASN A 71 7.584 -14.749 -5.405 1.00 0.00 H new ATOM 0 HB3 ASN A 71 7.916 -13.029 -5.445 1.00 0.00 H new ATOM 0 HD21 ASN A 71 4.545 -14.164 -7.611 1.00 0.00 H new ATOM 0 HD22 ASN A 71 6.047 -15.078 -7.784 1.00 0.00 H new TER 1010 ASN A 71