USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=13 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -2.51! USER MOD Set 1.3: A 51 SER OG : rot 180:sc= -0.0991 USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 13 LYS NZ :NH3+ 137:sc= 0.822 (180deg=0.0269) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 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 28 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0174 USER MOD Single : A 31 TYR OH : rot -15:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.89! C(o=-1.9!,f=-8.7!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.125 X(o=-0.13,f=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.792 K(o=-0.79,f=-1.4!) USER MOD Single : A 47 THR OG1 : rot 91:sc= 0.527 USER MOD Single : A 52 HIS : no HD1:sc= -2.36! C(o=-2.4!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 5.419 4.901 -10.939 1.00 0.00 N ATOM 30 CA SER A 5 4.320 4.500 -11.861 1.00 0.00 C ATOM 31 C SER A 5 3.323 3.614 -11.113 1.00 0.00 C ATOM 32 O SER A 5 3.106 2.472 -11.465 1.00 0.00 O ATOM 33 CB SER A 5 4.901 3.726 -13.043 1.00 0.00 C ATOM 34 OG SER A 5 4.528 4.369 -14.254 1.00 0.00 O ATOM 0 HA SER A 5 3.811 5.392 -12.226 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.987 3.678 -12.963 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.535 2.699 -13.035 1.00 0.00 H new ATOM 0 HG SER A 5 4.901 3.876 -15.014 1.00 0.00 H new ATOM 40 N VAL A 6 2.710 4.133 -10.084 1.00 0.00 N ATOM 41 CA VAL A 6 1.724 3.320 -9.319 1.00 0.00 C ATOM 42 C VAL A 6 0.343 3.967 -9.428 1.00 0.00 C ATOM 43 O VAL A 6 0.221 5.159 -9.623 1.00 0.00 O ATOM 44 CB VAL A 6 2.142 3.263 -7.849 1.00 0.00 C ATOM 45 CG1 VAL A 6 1.940 4.636 -7.207 1.00 0.00 C ATOM 46 CG2 VAL A 6 1.282 2.229 -7.121 1.00 0.00 C ATOM 0 H VAL A 6 2.849 5.083 -9.741 1.00 0.00 H new ATOM 0 HA VAL A 6 1.689 2.310 -9.727 1.00 0.00 H new ATOM 0 HB VAL A 6 3.193 2.982 -7.778 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.238 4.595 -6.159 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.548 5.375 -7.729 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.889 4.918 -7.275 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.576 2.185 -6.072 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.232 2.514 -7.192 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.424 1.250 -7.579 1.00 0.00 H new ATOM 56 N ASP A 7 -0.700 3.192 -9.306 1.00 0.00 N ATOM 57 CA ASP A 7 -2.067 3.773 -9.407 1.00 0.00 C ATOM 58 C ASP A 7 -3.100 2.750 -8.930 1.00 0.00 C ATOM 59 O ASP A 7 -2.968 1.563 -9.158 1.00 0.00 O ATOM 60 CB ASP A 7 -2.356 4.147 -10.862 1.00 0.00 C ATOM 61 CG ASP A 7 -2.498 5.665 -10.983 1.00 0.00 C ATOM 62 OD1 ASP A 7 -1.568 6.360 -10.606 1.00 0.00 O ATOM 63 OD2 ASP A 7 -3.534 6.108 -11.450 1.00 0.00 O ATOM 0 H ASP A 7 -0.664 2.186 -9.141 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.126 4.664 -8.782 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.550 3.795 -11.506 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.270 3.658 -11.199 1.00 0.00 H new ATOM 68 N CYS A 8 -4.134 3.203 -8.272 1.00 0.00 N ATOM 69 CA CYS A 8 -5.183 2.263 -7.785 1.00 0.00 C ATOM 70 C CYS A 8 -6.538 2.681 -8.361 1.00 0.00 C ATOM 71 O CYS A 8 -7.523 2.759 -7.658 1.00 0.00 O ATOM 72 CB CYS A 8 -5.244 2.305 -6.256 1.00 0.00 C ATOM 73 SG CYS A 8 -3.602 1.967 -5.571 1.00 0.00 S ATOM 0 H CYS A 8 -4.297 4.185 -8.051 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.942 1.250 -8.107 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.594 3.282 -5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.960 1.569 -5.890 1.00 0.00 H new ATOM 78 N SER A 9 -6.585 2.955 -9.639 1.00 0.00 N ATOM 79 CA SER A 9 -7.862 3.373 -10.279 1.00 0.00 C ATOM 80 C SER A 9 -8.975 2.408 -9.882 1.00 0.00 C ATOM 81 O SER A 9 -9.221 1.418 -10.541 1.00 0.00 O ATOM 82 CB SER A 9 -7.697 3.360 -11.800 1.00 0.00 C ATOM 83 OG SER A 9 -8.857 3.919 -12.402 1.00 0.00 O ATOM 0 H SER A 9 -5.785 2.906 -10.270 1.00 0.00 H new ATOM 0 HA SER A 9 -8.120 4.379 -9.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.813 3.930 -12.087 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.546 2.340 -12.152 1.00 0.00 H new ATOM 0 HG SER A 9 -8.755 3.914 -13.377 1.00 0.00 H new ATOM 89 N GLU A 10 -9.642 2.691 -8.802 1.00 0.00 N ATOM 90 CA GLU A 10 -10.743 1.800 -8.340 1.00 0.00 C ATOM 91 C GLU A 10 -10.172 0.426 -7.988 1.00 0.00 C ATOM 92 O GLU A 10 -10.510 -0.571 -8.595 1.00 0.00 O ATOM 93 CB GLU A 10 -11.788 1.649 -9.451 1.00 0.00 C ATOM 94 CG GLU A 10 -12.701 2.877 -9.465 1.00 0.00 C ATOM 95 CD GLU A 10 -12.231 3.848 -10.549 1.00 0.00 C ATOM 96 OE1 GLU A 10 -12.483 3.576 -11.712 1.00 0.00 O ATOM 97 OE2 GLU A 10 -11.630 4.849 -10.198 1.00 0.00 O ATOM 0 H GLU A 10 -9.472 3.507 -8.214 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.214 2.237 -7.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.294 1.539 -10.416 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.378 0.746 -9.290 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.731 2.575 -9.654 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.685 3.367 -8.491 1.00 0.00 H new ATOM 104 N TYR A 11 -9.308 0.363 -7.011 1.00 0.00 N ATOM 105 CA TYR A 11 -8.721 -0.948 -6.623 1.00 0.00 C ATOM 106 C TYR A 11 -8.845 -1.162 -5.106 1.00 0.00 C ATOM 107 O TYR A 11 -7.877 -1.508 -4.459 1.00 0.00 O ATOM 108 CB TYR A 11 -7.243 -0.969 -7.017 1.00 0.00 C ATOM 109 CG TYR A 11 -6.876 -2.333 -7.551 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.741 -3.001 -8.427 1.00 0.00 C ATOM 111 CD2 TYR A 11 -5.667 -2.931 -7.170 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.397 -4.265 -8.922 1.00 0.00 C ATOM 113 CE2 TYR A 11 -5.324 -4.193 -7.664 1.00 0.00 C ATOM 114 CZ TYR A 11 -6.189 -4.861 -8.541 1.00 0.00 C ATOM 115 OH TYR A 11 -5.850 -6.107 -9.029 1.00 0.00 O ATOM 0 H TYR A 11 -8.985 1.163 -6.466 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.259 -1.745 -7.136 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.048 -0.208 -7.772 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.623 -0.728 -6.153 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.673 -2.541 -8.721 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.000 -2.416 -6.494 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.064 -4.780 -9.598 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -4.392 -4.653 -7.370 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.980 -6.375 -8.667 1.00 0.00 H new ATOM 125 N PRO A 12 -10.033 -0.963 -4.582 1.00 0.00 N ATOM 126 CA PRO A 12 -10.299 -1.146 -3.143 1.00 0.00 C ATOM 127 C PRO A 12 -10.416 -2.637 -2.811 1.00 0.00 C ATOM 128 O PRO A 12 -11.303 -3.317 -3.285 1.00 0.00 O ATOM 129 CB PRO A 12 -11.645 -0.449 -2.932 1.00 0.00 C ATOM 130 CG PRO A 12 -12.335 -0.419 -4.314 1.00 0.00 C ATOM 131 CD PRO A 12 -11.216 -0.540 -5.364 1.00 0.00 C ATOM 0 HA PRO A 12 -9.508 -0.744 -2.510 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.253 -0.988 -2.205 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.505 0.560 -2.545 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.047 -1.239 -4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.894 0.507 -4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.468 -1.270 -6.133 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.041 0.409 -5.871 1.00 0.00 H new ATOM 139 N LYS A 13 -9.531 -3.150 -2.003 1.00 0.00 N ATOM 140 CA LYS A 13 -9.605 -4.596 -1.651 1.00 0.00 C ATOM 141 C LYS A 13 -8.626 -4.902 -0.518 1.00 0.00 C ATOM 142 O LYS A 13 -7.455 -5.134 -0.743 1.00 0.00 O ATOM 143 CB LYS A 13 -9.253 -5.451 -2.875 1.00 0.00 C ATOM 144 CG LYS A 13 -8.394 -4.641 -3.851 1.00 0.00 C ATOM 145 CD LYS A 13 -7.859 -5.563 -4.949 1.00 0.00 C ATOM 146 CE LYS A 13 -6.334 -5.632 -4.858 1.00 0.00 C ATOM 147 NZ LYS A 13 -5.856 -6.911 -5.457 1.00 0.00 N ATOM 0 H LYS A 13 -8.763 -2.634 -1.573 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.619 -4.831 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.716 -6.346 -2.561 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.165 -5.784 -3.371 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.985 -3.838 -4.292 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.566 -4.172 -3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.286 -6.560 -4.841 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.159 -5.192 -5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.889 -4.785 -5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.018 -5.566 -3.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.019 -6.727 -6.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.607 -7.578 -4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.609 -7.322 -6.045 1.00 0.00 H new ATOM 161 N CYS A 14 -9.095 -4.910 0.699 1.00 0.00 N ATOM 162 CA CYS A 14 -8.190 -5.209 1.844 1.00 0.00 C ATOM 163 C CYS A 14 -8.230 -6.709 2.137 1.00 0.00 C ATOM 164 O CYS A 14 -7.954 -7.147 3.236 1.00 0.00 O ATOM 165 CB CYS A 14 -8.649 -4.430 3.079 1.00 0.00 C ATOM 166 SG CYS A 14 -7.474 -3.097 3.422 1.00 0.00 S ATOM 0 H CYS A 14 -10.066 -4.722 0.950 1.00 0.00 H new ATOM 0 HA CYS A 14 -7.171 -4.913 1.593 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -9.644 -4.018 2.913 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.719 -5.097 3.938 1.00 0.00 H new ATOM 171 N ALA A 15 -8.571 -7.499 1.156 1.00 0.00 N ATOM 172 CA ALA A 15 -8.628 -8.973 1.365 1.00 0.00 C ATOM 173 C ALA A 15 -7.919 -9.676 0.206 1.00 0.00 C ATOM 174 O ALA A 15 -8.544 -10.175 -0.709 1.00 0.00 O ATOM 175 CB ALA A 15 -10.090 -9.423 1.422 1.00 0.00 C ATOM 0 H ALA A 15 -8.813 -7.186 0.216 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.134 -9.230 2.302 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.133 -10.501 1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.594 -8.919 2.247 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.586 -9.169 0.485 1.00 0.00 H new ATOM 181 N CYS A 16 -6.615 -9.714 0.237 1.00 0.00 N ATOM 182 CA CYS A 16 -5.860 -10.380 -0.860 1.00 0.00 C ATOM 183 C CYS A 16 -5.294 -11.706 -0.361 1.00 0.00 C ATOM 184 O CYS A 16 -5.517 -12.108 0.764 1.00 0.00 O ATOM 185 CB CYS A 16 -4.718 -9.469 -1.311 1.00 0.00 C ATOM 186 SG CYS A 16 -5.359 -8.244 -2.481 1.00 0.00 S ATOM 0 H CYS A 16 -6.039 -9.311 0.977 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.528 -10.570 -1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.274 -8.969 -0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.930 -10.059 -1.779 1.00 0.00 H new ATOM 191 N THR A 17 -4.567 -12.391 -1.195 1.00 0.00 N ATOM 192 CA THR A 17 -3.988 -13.702 -0.785 1.00 0.00 C ATOM 193 C THR A 17 -2.740 -13.468 0.078 1.00 0.00 C ATOM 194 O THR A 17 -2.842 -13.128 1.239 1.00 0.00 O ATOM 195 CB THR A 17 -3.619 -14.505 -2.035 1.00 0.00 C ATOM 196 OG1 THR A 17 -4.786 -14.718 -2.817 1.00 0.00 O ATOM 197 CG2 THR A 17 -3.026 -15.854 -1.625 1.00 0.00 C ATOM 0 H THR A 17 -4.347 -12.100 -2.147 1.00 0.00 H new ATOM 0 HA THR A 17 -4.721 -14.260 -0.202 1.00 0.00 H new ATOM 0 HB THR A 17 -2.883 -13.951 -2.618 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.553 -15.230 -3.619 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.765 -16.423 -2.517 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.132 -15.691 -1.024 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.759 -16.411 -1.041 1.00 0.00 H new ATOM 205 N MET A 18 -1.563 -13.650 -0.466 1.00 0.00 N ATOM 206 CA MET A 18 -0.335 -13.434 0.350 1.00 0.00 C ATOM 207 C MET A 18 0.871 -13.225 -0.569 1.00 0.00 C ATOM 208 O MET A 18 1.879 -13.892 -0.446 1.00 0.00 O ATOM 209 CB MET A 18 -0.096 -14.658 1.237 1.00 0.00 C ATOM 210 CG MET A 18 -0.975 -14.559 2.485 1.00 0.00 C ATOM 211 SD MET A 18 -0.195 -15.459 3.848 1.00 0.00 S ATOM 212 CE MET A 18 -1.710 -16.155 4.553 1.00 0.00 C ATOM 0 H MET A 18 -1.402 -13.936 -1.432 1.00 0.00 H new ATOM 0 HA MET A 18 -0.466 -12.549 0.972 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.327 -15.570 0.687 1.00 0.00 H new ATOM 0 HB3 MET A 18 0.955 -14.715 1.522 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.118 -13.514 2.760 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.963 -14.972 2.281 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.461 -16.760 5.425 1.00 0.00 H new ATOM 0 HE2 MET A 18 -2.377 -15.346 4.851 1.00 0.00 H new ATOM 0 HE3 MET A 18 -2.205 -16.778 3.808 1.00 0.00 H new ATOM 222 N GLU A 19 0.780 -12.302 -1.485 1.00 0.00 N ATOM 223 CA GLU A 19 1.928 -12.050 -2.403 1.00 0.00 C ATOM 224 C GLU A 19 3.027 -11.312 -1.636 1.00 0.00 C ATOM 225 O GLU A 19 2.756 -10.560 -0.721 1.00 0.00 O ATOM 226 CB GLU A 19 1.461 -11.194 -3.582 1.00 0.00 C ATOM 227 CG GLU A 19 1.319 -12.074 -4.824 1.00 0.00 C ATOM 228 CD GLU A 19 -0.153 -12.439 -5.023 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.714 -13.059 -4.135 1.00 0.00 O ATOM 230 OE2 GLU A 19 -0.695 -12.092 -6.059 1.00 0.00 O ATOM 0 H GLU A 19 -0.038 -11.712 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 19 2.315 -12.997 -2.779 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.507 -10.721 -3.347 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.176 -10.393 -3.770 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.696 -11.548 -5.701 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.917 -12.978 -4.713 1.00 0.00 H new ATOM 237 N TYR A 20 4.265 -11.520 -1.991 1.00 0.00 N ATOM 238 CA TYR A 20 5.365 -10.823 -1.266 1.00 0.00 C ATOM 239 C TYR A 20 5.814 -9.591 -2.047 1.00 0.00 C ATOM 240 O TYR A 20 6.591 -9.675 -2.976 1.00 0.00 O ATOM 241 CB TYR A 20 6.557 -11.755 -1.105 1.00 0.00 C ATOM 242 CG TYR A 20 7.308 -11.391 0.153 1.00 0.00 C ATOM 243 CD1 TYR A 20 8.039 -10.200 0.208 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.272 -12.243 1.264 1.00 0.00 C ATOM 245 CE1 TYR A 20 8.736 -9.858 1.374 1.00 0.00 C ATOM 246 CE2 TYR A 20 7.968 -11.901 2.430 1.00 0.00 C ATOM 247 CZ TYR A 20 8.700 -10.709 2.485 1.00 0.00 C ATOM 248 OH TYR A 20 9.384 -10.371 3.635 1.00 0.00 O ATOM 0 H TYR A 20 4.561 -12.138 -2.746 1.00 0.00 H new ATOM 0 HA TYR A 20 4.992 -10.523 -0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 20 6.220 -12.790 -1.054 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.215 -11.676 -1.971 1.00 0.00 H new ATOM 0 HD1 TYR A 20 8.066 -9.543 -0.649 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.708 -13.163 1.221 1.00 0.00 H new ATOM 0 HE1 TYR A 20 9.301 -8.938 1.416 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.940 -12.557 3.287 1.00 0.00 H new ATOM 0 HH TYR A 20 9.254 -11.069 4.310 1.00 0.00 H new ATOM 258 N ARG A 21 5.344 -8.449 -1.653 1.00 0.00 N ATOM 259 CA ARG A 21 5.743 -7.186 -2.335 1.00 0.00 C ATOM 260 C ARG A 21 5.918 -6.098 -1.270 1.00 0.00 C ATOM 261 O ARG A 21 4.961 -5.473 -0.865 1.00 0.00 O ATOM 262 CB ARG A 21 4.661 -6.744 -3.332 1.00 0.00 C ATOM 263 CG ARG A 21 4.026 -7.959 -4.017 1.00 0.00 C ATOM 264 CD ARG A 21 4.804 -8.288 -5.291 1.00 0.00 C ATOM 265 NE ARG A 21 5.490 -9.599 -5.130 1.00 0.00 N ATOM 266 CZ ARG A 21 6.497 -9.907 -5.899 1.00 0.00 C ATOM 267 NH1 ARG A 21 7.660 -9.347 -5.706 1.00 0.00 N ATOM 268 NH2 ARG A 21 6.342 -10.773 -6.862 1.00 0.00 N ATOM 0 H ARG A 21 4.692 -8.330 -0.878 1.00 0.00 H new ATOM 0 HA ARG A 21 6.672 -7.348 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.893 -6.171 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.098 -6.085 -4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.033 -8.815 -3.342 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.984 -7.751 -4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.127 -8.322 -6.144 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.535 -7.506 -5.495 1.00 0.00 H new ATOM 0 HE ARG A 21 5.172 -10.257 -4.418 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.781 -8.669 -4.954 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.448 -9.588 -6.307 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.433 -11.210 -7.014 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.130 -11.014 -7.463 1.00 0.00 H new ATOM 282 N PRO A 22 7.137 -5.912 -0.837 1.00 0.00 N ATOM 283 CA PRO A 22 7.462 -4.915 0.197 1.00 0.00 C ATOM 284 C PRO A 22 7.458 -3.499 -0.389 1.00 0.00 C ATOM 285 O PRO A 22 8.316 -3.133 -1.167 1.00 0.00 O ATOM 286 CB PRO A 22 8.864 -5.321 0.659 1.00 0.00 C ATOM 287 CG PRO A 22 9.481 -6.149 -0.493 1.00 0.00 C ATOM 288 CD PRO A 22 8.302 -6.673 -1.335 1.00 0.00 C ATOM 0 HA PRO A 22 6.740 -4.896 1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.472 -4.442 0.874 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.816 -5.908 1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.147 -5.535 -1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 22 10.076 -6.975 -0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.465 -6.502 -2.399 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.163 -7.746 -1.203 1.00 0.00 H new ATOM 296 N LEU A 23 6.495 -2.700 -0.009 1.00 0.00 N ATOM 297 CA LEU A 23 6.426 -1.305 -0.530 1.00 0.00 C ATOM 298 C LEU A 23 6.599 -0.327 0.629 1.00 0.00 C ATOM 299 O LEU A 23 5.907 -0.409 1.623 1.00 0.00 O ATOM 300 CB LEU A 23 5.056 -1.058 -1.171 1.00 0.00 C ATOM 301 CG LEU A 23 4.948 -1.843 -2.480 1.00 0.00 C ATOM 302 CD1 LEU A 23 3.794 -2.841 -2.385 1.00 0.00 C ATOM 303 CD2 LEU A 23 4.679 -0.876 -3.634 1.00 0.00 C ATOM 0 H LEU A 23 5.752 -2.956 0.641 1.00 0.00 H new ATOM 0 HA LEU A 23 7.213 -1.161 -1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.264 -1.363 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.920 0.006 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 23 5.881 -2.377 -2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.718 -3.399 -3.318 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.977 -3.532 -1.562 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.862 -2.304 -2.207 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.602 -1.435 -4.567 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.746 -0.343 -3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.497 -0.160 -3.707 1.00 0.00 H new ATOM 315 N CYS A 24 7.492 0.611 0.511 1.00 0.00 N ATOM 316 CA CYS A 24 7.659 1.590 1.614 1.00 0.00 C ATOM 317 C CYS A 24 6.698 2.742 1.363 1.00 0.00 C ATOM 318 O CYS A 24 6.794 3.423 0.369 1.00 0.00 O ATOM 319 CB CYS A 24 9.091 2.123 1.633 1.00 0.00 C ATOM 320 SG CYS A 24 9.252 3.360 2.945 1.00 0.00 S ATOM 0 H CYS A 24 8.107 0.741 -0.292 1.00 0.00 H new ATOM 0 HA CYS A 24 7.453 1.112 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.793 1.306 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.339 2.565 0.668 1.00 0.00 H new ATOM 325 N GLY A 25 5.761 2.959 2.242 1.00 0.00 N ATOM 326 CA GLY A 25 4.794 4.070 2.032 1.00 0.00 C ATOM 327 C GLY A 25 5.478 5.395 2.358 1.00 0.00 C ATOM 328 O GLY A 25 6.306 5.470 3.244 1.00 0.00 O ATOM 0 H GLY A 25 5.623 2.416 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.442 4.072 1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.919 3.932 2.667 1.00 0.00 H new ATOM 332 N SER A 26 5.140 6.441 1.651 1.00 0.00 N ATOM 333 CA SER A 26 5.773 7.766 1.920 1.00 0.00 C ATOM 334 C SER A 26 5.664 8.114 3.409 1.00 0.00 C ATOM 335 O SER A 26 6.363 8.975 3.905 1.00 0.00 O ATOM 336 CB SER A 26 5.058 8.838 1.104 1.00 0.00 C ATOM 337 OG SER A 26 5.840 9.162 -0.038 1.00 0.00 O ATOM 0 H SER A 26 4.452 6.435 0.898 1.00 0.00 H new ATOM 0 HA SER A 26 6.826 7.720 1.640 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.075 8.481 0.796 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.898 9.728 1.713 1.00 0.00 H new ATOM 0 HG SER A 26 5.381 9.850 -0.564 1.00 0.00 H new ATOM 343 N ASP A 27 4.792 7.457 4.126 1.00 0.00 N ATOM 344 CA ASP A 27 4.638 7.758 5.579 1.00 0.00 C ATOM 345 C ASP A 27 5.675 6.975 6.391 1.00 0.00 C ATOM 346 O ASP A 27 5.519 6.768 7.578 1.00 0.00 O ATOM 347 CB ASP A 27 3.234 7.356 6.027 1.00 0.00 C ATOM 348 CG ASP A 27 3.093 5.836 5.960 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.722 5.239 5.102 1.00 0.00 O ATOM 350 OD2 ASP A 27 2.355 5.293 6.766 1.00 0.00 O ATOM 0 H ASP A 27 4.179 6.724 3.768 1.00 0.00 H new ATOM 0 HA ASP A 27 4.790 8.825 5.744 1.00 0.00 H new ATOM 0 HB2 ASP A 27 3.052 7.704 7.044 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.488 7.830 5.389 1.00 0.00 H new ATOM 355 N ASN A 28 6.732 6.540 5.762 1.00 0.00 N ATOM 356 CA ASN A 28 7.778 5.774 6.496 1.00 0.00 C ATOM 357 C ASN A 28 7.173 4.490 7.070 1.00 0.00 C ATOM 358 O ASN A 28 7.499 4.081 8.167 1.00 0.00 O ATOM 359 CB ASN A 28 8.336 6.632 7.634 1.00 0.00 C ATOM 360 CG ASN A 28 9.839 6.379 7.767 1.00 0.00 C ATOM 361 OD1 ASN A 28 10.278 5.247 7.755 1.00 0.00 O ATOM 362 ND2 ASN A 28 10.652 7.392 7.890 1.00 0.00 N ATOM 0 H ASN A 28 6.917 6.682 4.769 1.00 0.00 H new ATOM 0 HA ASN A 28 8.583 5.515 5.808 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.149 7.687 7.435 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.831 6.390 8.569 1.00 0.00 H new ATOM 0 HD21 ASN A 28 11.656 7.233 7.976 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.284 8.343 7.900 1.00 0.00 H new ATOM 369 N LYS A 29 6.298 3.850 6.342 1.00 0.00 N ATOM 370 CA LYS A 29 5.684 2.591 6.860 1.00 0.00 C ATOM 371 C LYS A 29 6.018 1.425 5.923 1.00 0.00 C ATOM 372 O LYS A 29 6.461 1.617 4.809 1.00 0.00 O ATOM 373 CB LYS A 29 4.167 2.758 6.943 1.00 0.00 C ATOM 374 CG LYS A 29 3.707 2.506 8.380 1.00 0.00 C ATOM 375 CD LYS A 29 3.113 1.101 8.489 1.00 0.00 C ATOM 376 CE LYS A 29 2.680 0.842 9.933 1.00 0.00 C ATOM 377 NZ LYS A 29 2.647 -0.626 10.190 1.00 0.00 N ATOM 0 H LYS A 29 5.983 4.141 5.417 1.00 0.00 H new ATOM 0 HA LYS A 29 6.083 2.381 7.852 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.883 3.762 6.629 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.675 2.061 6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.548 2.610 9.065 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.965 3.249 8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.259 1.002 7.819 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.849 0.358 8.180 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.371 1.327 10.623 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.696 1.275 10.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.352 -0.800 11.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 1.971 -1.077 9.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.594 -1.027 10.037 1.00 0.00 H new ATOM 391 N THR A 30 5.809 0.214 6.368 1.00 0.00 N ATOM 392 CA THR A 30 6.114 -0.962 5.501 1.00 0.00 C ATOM 393 C THR A 30 4.807 -1.642 5.085 1.00 0.00 C ATOM 394 O THR A 30 3.949 -1.913 5.902 1.00 0.00 O ATOM 395 CB THR A 30 6.987 -1.959 6.272 1.00 0.00 C ATOM 396 OG1 THR A 30 8.304 -1.440 6.391 1.00 0.00 O ATOM 397 CG2 THR A 30 7.028 -3.292 5.522 1.00 0.00 C ATOM 0 H THR A 30 5.441 -0.011 7.292 1.00 0.00 H new ATOM 0 HA THR A 30 6.649 -0.627 4.612 1.00 0.00 H new ATOM 0 HB THR A 30 6.567 -2.117 7.265 1.00 0.00 H new ATOM 0 HG1 THR A 30 8.863 -2.076 6.885 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.649 -4.000 6.071 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.017 -3.690 5.432 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.447 -3.137 4.528 1.00 0.00 H new ATOM 405 N TYR A 31 4.651 -1.918 3.820 1.00 0.00 N ATOM 406 CA TYR A 31 3.407 -2.578 3.344 1.00 0.00 C ATOM 407 C TYR A 31 3.712 -4.028 2.967 1.00 0.00 C ATOM 408 O TYR A 31 4.784 -4.341 2.488 1.00 0.00 O ATOM 409 CB TYR A 31 2.887 -1.833 2.116 1.00 0.00 C ATOM 410 CG TYR A 31 2.051 -0.657 2.559 1.00 0.00 C ATOM 411 CD1 TYR A 31 2.633 0.374 3.306 1.00 0.00 C ATOM 412 CD2 TYR A 31 0.694 -0.597 2.222 1.00 0.00 C ATOM 413 CE1 TYR A 31 1.858 1.465 3.714 1.00 0.00 C ATOM 414 CE2 TYR A 31 -0.081 0.493 2.630 1.00 0.00 C ATOM 415 CZ TYR A 31 0.501 1.525 3.376 1.00 0.00 C ATOM 416 OH TYR A 31 -0.265 2.602 3.779 1.00 0.00 O ATOM 0 H TYR A 31 5.336 -1.713 3.093 1.00 0.00 H new ATOM 0 HA TYR A 31 2.655 -2.560 4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.722 -1.490 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.292 -2.503 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.680 0.327 3.567 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.245 -1.393 1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.307 2.261 4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.128 0.539 2.370 1.00 0.00 H new ATOM 0 HH TYR A 31 0.211 3.099 4.477 1.00 0.00 H new ATOM 426 N GLY A 32 2.780 -4.917 3.178 1.00 0.00 N ATOM 427 CA GLY A 32 3.022 -6.342 2.828 1.00 0.00 C ATOM 428 C GLY A 32 2.930 -6.513 1.313 1.00 0.00 C ATOM 429 O GLY A 32 3.600 -7.342 0.730 1.00 0.00 O ATOM 0 H GLY A 32 1.863 -4.717 3.577 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.005 -6.653 3.181 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.289 -6.979 3.323 1.00 0.00 H new ATOM 433 N ASN A 33 2.106 -5.732 0.665 1.00 0.00 N ATOM 434 CA ASN A 33 1.981 -5.856 -0.811 1.00 0.00 C ATOM 435 C ASN A 33 1.219 -4.652 -1.367 1.00 0.00 C ATOM 436 O ASN A 33 0.561 -3.930 -0.646 1.00 0.00 O ATOM 437 CB ASN A 33 1.231 -7.144 -1.153 1.00 0.00 C ATOM 438 CG ASN A 33 0.015 -7.283 -0.239 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.814 -6.400 -0.177 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.125 -8.363 0.481 1.00 0.00 N ATOM 0 H ASN A 33 1.518 -5.018 1.095 1.00 0.00 H new ATOM 0 HA ASN A 33 2.975 -5.887 -1.257 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.915 -7.128 -2.196 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.890 -8.004 -1.033 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.932 -8.465 1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.573 -9.105 0.428 1.00 0.00 H new ATOM 447 N LYS A 34 1.310 -4.431 -2.648 1.00 0.00 N ATOM 448 CA LYS A 34 0.600 -3.279 -3.266 1.00 0.00 C ATOM 449 C LYS A 34 -0.904 -3.427 -3.044 1.00 0.00 C ATOM 450 O LYS A 34 -1.659 -2.495 -3.229 1.00 0.00 O ATOM 451 CB LYS A 34 0.893 -3.246 -4.766 1.00 0.00 C ATOM 452 CG LYS A 34 0.563 -1.860 -5.321 1.00 0.00 C ATOM 453 CD LYS A 34 -0.141 -2.004 -6.670 1.00 0.00 C ATOM 454 CE LYS A 34 0.496 -1.053 -7.684 1.00 0.00 C ATOM 455 NZ LYS A 34 0.378 -1.634 -9.051 1.00 0.00 N ATOM 0 H LYS A 34 1.850 -5.003 -3.297 1.00 0.00 H new ATOM 0 HA LYS A 34 0.944 -2.352 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.942 -3.482 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.302 -4.005 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.075 -1.319 -4.622 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.476 -1.276 -5.436 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.066 -3.032 -7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.203 -1.781 -6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.004 -0.081 -7.646 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.545 -0.889 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.811 -0.988 -9.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.867 -2.552 -9.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.626 -1.769 -9.285 1.00 0.00 H new ATOM 469 N CYS A 35 -1.348 -4.583 -2.637 1.00 0.00 N ATOM 470 CA CYS A 35 -2.804 -4.767 -2.393 1.00 0.00 C ATOM 471 C CYS A 35 -3.173 -3.982 -1.136 1.00 0.00 C ATOM 472 O CYS A 35 -4.232 -3.391 -1.039 1.00 0.00 O ATOM 473 CB CYS A 35 -3.104 -6.255 -2.195 1.00 0.00 C ATOM 474 SG CYS A 35 -4.827 -6.466 -1.684 1.00 0.00 S ATOM 0 H CYS A 35 -0.768 -5.404 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.386 -4.407 -3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.920 -6.800 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.437 -6.673 -1.441 1.00 0.00 H new ATOM 479 N ASN A 36 -2.284 -3.952 -0.183 1.00 0.00 N ATOM 480 CA ASN A 36 -2.542 -3.190 1.063 1.00 0.00 C ATOM 481 C ASN A 36 -2.258 -1.714 0.788 1.00 0.00 C ATOM 482 O ASN A 36 -2.709 -0.836 1.497 1.00 0.00 O ATOM 483 CB ASN A 36 -1.604 -3.696 2.161 1.00 0.00 C ATOM 484 CG ASN A 36 -2.393 -3.915 3.454 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.089 -3.327 4.473 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.401 -4.744 3.457 1.00 0.00 N ATOM 0 H ASN A 36 -1.383 -4.428 -0.218 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.576 -3.319 1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.133 -4.628 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.804 -2.975 2.330 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.932 -4.898 4.314 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.657 -5.238 2.602 1.00 0.00 H new ATOM 493 N PHE A 37 -1.507 -1.443 -0.246 1.00 0.00 N ATOM 494 CA PHE A 37 -1.177 -0.034 -0.590 1.00 0.00 C ATOM 495 C PHE A 37 -2.379 0.616 -1.279 1.00 0.00 C ATOM 496 O PHE A 37 -2.688 1.769 -1.050 1.00 0.00 O ATOM 497 CB PHE A 37 0.031 -0.020 -1.532 1.00 0.00 C ATOM 498 CG PHE A 37 0.463 1.406 -1.781 1.00 0.00 C ATOM 499 CD1 PHE A 37 1.343 2.039 -0.893 1.00 0.00 C ATOM 500 CD2 PHE A 37 -0.017 2.097 -2.902 1.00 0.00 C ATOM 501 CE1 PHE A 37 1.743 3.361 -1.126 1.00 0.00 C ATOM 502 CE2 PHE A 37 0.384 3.419 -3.134 1.00 0.00 C ATOM 503 CZ PHE A 37 1.263 4.050 -2.247 1.00 0.00 C ATOM 0 H PHE A 37 -1.106 -2.144 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.939 0.524 0.316 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.852 -0.588 -1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.225 -0.503 -2.475 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.713 1.507 -0.029 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.696 1.610 -3.587 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.421 3.849 -0.442 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.014 3.951 -3.998 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.572 5.069 -2.427 1.00 0.00 H new ATOM 513 N CYS A 38 -3.066 -0.116 -2.113 1.00 0.00 N ATOM 514 CA CYS A 38 -4.252 0.459 -2.805 1.00 0.00 C ATOM 515 C CYS A 38 -5.422 0.508 -1.821 1.00 0.00 C ATOM 516 O CYS A 38 -6.354 1.269 -1.985 1.00 0.00 O ATOM 517 CB CYS A 38 -4.626 -0.418 -4.002 1.00 0.00 C ATOM 518 SG CYS A 38 -3.532 -0.046 -5.396 1.00 0.00 S ATOM 0 H CYS A 38 -2.857 -1.087 -2.344 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.022 1.464 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.544 -1.471 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.664 -0.241 -4.284 1.00 0.00 H new ATOM 523 N CYS A 39 -5.374 -0.297 -0.794 1.00 0.00 N ATOM 524 CA CYS A 39 -6.478 -0.288 0.207 1.00 0.00 C ATOM 525 C CYS A 39 -6.274 0.891 1.155 1.00 0.00 C ATOM 526 O CYS A 39 -7.216 1.518 1.600 1.00 0.00 O ATOM 527 CB CYS A 39 -6.462 -1.597 1.000 1.00 0.00 C ATOM 528 SG CYS A 39 -7.925 -1.676 2.060 1.00 0.00 S ATOM 0 H CYS A 39 -4.621 -0.958 -0.606 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.438 -0.191 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.447 -2.448 0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.557 -1.657 1.605 1.00 0.00 H new ATOM 533 N ALA A 40 -5.045 1.206 1.456 1.00 0.00 N ATOM 534 CA ALA A 40 -4.768 2.353 2.363 1.00 0.00 C ATOM 535 C ALA A 40 -4.930 3.655 1.575 1.00 0.00 C ATOM 536 O ALA A 40 -5.177 4.706 2.132 1.00 0.00 O ATOM 537 CB ALA A 40 -3.337 2.251 2.893 1.00 0.00 C ATOM 0 H ALA A 40 -4.219 0.717 1.112 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.463 2.339 3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.134 3.091 3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.218 1.317 3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.637 2.272 2.058 1.00 0.00 H new ATOM 543 N VAL A 41 -4.797 3.588 0.277 1.00 0.00 N ATOM 544 CA VAL A 41 -4.945 4.815 -0.556 1.00 0.00 C ATOM 545 C VAL A 41 -6.431 5.082 -0.801 1.00 0.00 C ATOM 546 O VAL A 41 -6.875 6.212 -0.816 1.00 0.00 O ATOM 547 CB VAL A 41 -4.228 4.612 -1.896 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.705 5.659 -2.908 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.719 4.759 -1.692 1.00 0.00 C ATOM 0 H VAL A 41 -4.592 2.734 -0.242 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.504 5.667 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.455 3.616 -2.275 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -4.191 5.508 -3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.780 5.558 -3.057 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.484 6.657 -2.530 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.207 4.615 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.499 5.755 -1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.374 4.011 -0.978 1.00 0.00 H new ATOM 559 N VAL A 42 -7.203 4.048 -0.993 1.00 0.00 N ATOM 560 CA VAL A 42 -8.660 4.243 -1.237 1.00 0.00 C ATOM 561 C VAL A 42 -9.344 4.638 0.073 1.00 0.00 C ATOM 562 O VAL A 42 -10.419 5.204 0.078 1.00 0.00 O ATOM 563 CB VAL A 42 -9.270 2.942 -1.763 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.798 3.031 -1.706 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.826 2.720 -3.210 1.00 0.00 C ATOM 0 H VAL A 42 -6.888 3.078 -0.992 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.804 5.032 -1.975 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.933 2.109 -1.146 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.231 2.104 -2.081 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.115 3.189 -0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -11.137 3.864 -2.321 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.260 1.793 -3.586 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.162 3.554 -3.826 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.739 2.654 -3.251 1.00 0.00 H new ATOM 575 N GLU A 43 -8.729 4.340 1.186 1.00 0.00 N ATOM 576 CA GLU A 43 -9.344 4.697 2.496 1.00 0.00 C ATOM 577 C GLU A 43 -8.938 6.121 2.883 1.00 0.00 C ATOM 578 O GLU A 43 -9.671 6.825 3.550 1.00 0.00 O ATOM 579 CB GLU A 43 -8.862 3.718 3.569 1.00 0.00 C ATOM 580 CG GLU A 43 -7.383 3.971 3.867 1.00 0.00 C ATOM 581 CD GLU A 43 -6.964 3.156 5.092 1.00 0.00 C ATOM 582 OE1 GLU A 43 -7.768 2.364 5.556 1.00 0.00 O ATOM 583 OE2 GLU A 43 -5.846 3.337 5.545 1.00 0.00 O ATOM 0 H GLU A 43 -7.828 3.865 1.244 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.429 4.641 2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.452 3.839 4.477 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.005 2.692 3.230 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.775 3.693 3.006 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.214 5.033 4.048 1.00 0.00 H new ATOM 590 N SER A 44 -7.777 6.553 2.471 1.00 0.00 N ATOM 591 CA SER A 44 -7.333 7.934 2.817 1.00 0.00 C ATOM 592 C SER A 44 -7.827 8.914 1.748 1.00 0.00 C ATOM 593 O SER A 44 -7.590 10.103 1.828 1.00 0.00 O ATOM 594 CB SER A 44 -5.806 7.979 2.886 1.00 0.00 C ATOM 595 OG SER A 44 -5.398 8.086 4.245 1.00 0.00 O ATOM 0 H SER A 44 -7.118 6.011 1.911 1.00 0.00 H new ATOM 0 HA SER A 44 -7.747 8.215 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.384 7.080 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.430 8.827 2.314 1.00 0.00 H new ATOM 0 HG SER A 44 -4.419 8.113 4.292 1.00 0.00 H new ATOM 601 N ASN A 45 -8.509 8.423 0.747 1.00 0.00 N ATOM 602 CA ASN A 45 -9.017 9.322 -0.329 1.00 0.00 C ATOM 603 C ASN A 45 -7.871 9.686 -1.272 1.00 0.00 C ATOM 604 O ASN A 45 -8.007 10.535 -2.131 1.00 0.00 O ATOM 605 CB ASN A 45 -9.592 10.595 0.293 1.00 0.00 C ATOM 606 CG ASN A 45 -10.538 11.268 -0.703 1.00 0.00 C ATOM 607 OD1 ASN A 45 -10.467 11.019 -1.891 1.00 0.00 O ATOM 608 ND2 ASN A 45 -11.427 12.117 -0.267 1.00 0.00 N ATOM 0 H ASN A 45 -8.736 7.436 0.629 1.00 0.00 H new ATOM 0 HA ASN A 45 -9.799 8.810 -0.889 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.126 10.354 1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.786 11.277 0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.062 12.572 -0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.487 12.326 0.730 1.00 0.00 H new ATOM 615 N GLY A 46 -6.741 9.052 -1.120 1.00 0.00 N ATOM 616 CA GLY A 46 -5.590 9.363 -2.010 1.00 0.00 C ATOM 617 C GLY A 46 -4.579 10.228 -1.257 1.00 0.00 C ATOM 618 O GLY A 46 -3.665 10.779 -1.840 1.00 0.00 O ATOM 0 H GLY A 46 -6.566 8.333 -0.418 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.116 8.440 -2.345 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.937 9.885 -2.902 1.00 0.00 H new ATOM 622 N THR A 47 -4.733 10.356 0.031 1.00 0.00 N ATOM 623 CA THR A 47 -3.783 11.187 0.812 1.00 0.00 C ATOM 624 C THR A 47 -2.513 10.383 1.107 1.00 0.00 C ATOM 625 O THR A 47 -1.483 10.931 1.443 1.00 0.00 O ATOM 626 CB THR A 47 -4.446 11.600 2.127 1.00 0.00 C ATOM 627 OG1 THR A 47 -5.638 12.329 1.855 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.486 12.473 2.924 1.00 0.00 C ATOM 0 H THR A 47 -5.477 9.920 0.575 1.00 0.00 H new ATOM 0 HA THR A 47 -3.517 12.075 0.239 1.00 0.00 H new ATOM 0 HB THR A 47 -4.694 10.709 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 47 -6.397 11.711 1.812 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.956 12.769 3.862 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.575 11.913 3.136 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.238 13.363 2.346 1.00 0.00 H new ATOM 636 N LEU A 48 -2.581 9.085 0.985 1.00 0.00 N ATOM 637 CA LEU A 48 -1.379 8.245 1.258 1.00 0.00 C ATOM 638 C LEU A 48 -0.548 8.108 -0.021 1.00 0.00 C ATOM 639 O LEU A 48 -1.056 8.237 -1.117 1.00 0.00 O ATOM 640 CB LEU A 48 -1.828 6.860 1.729 1.00 0.00 C ATOM 641 CG LEU A 48 -0.636 6.103 2.314 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.915 5.771 3.780 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.421 4.809 1.528 1.00 0.00 C ATOM 0 H LEU A 48 -3.417 8.570 0.708 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.772 8.715 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.613 6.957 2.479 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.252 6.301 0.895 1.00 0.00 H new ATOM 0 HG LEU A 48 0.259 6.722 2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.066 5.231 4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.070 6.694 4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.809 5.151 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.429 4.268 1.944 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.315 4.189 1.596 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.223 5.047 0.483 1.00 0.00 H new ATOM 655 N THR A 49 0.728 7.851 0.106 1.00 0.00 N ATOM 656 CA THR A 49 1.583 7.713 -1.107 1.00 0.00 C ATOM 657 C THR A 49 2.673 6.657 -0.866 1.00 0.00 C ATOM 658 O THR A 49 2.611 5.890 0.075 1.00 0.00 O ATOM 659 CB THR A 49 2.225 9.066 -1.425 1.00 0.00 C ATOM 660 OG1 THR A 49 2.728 9.645 -0.231 1.00 0.00 O ATOM 661 CG2 THR A 49 1.179 9.998 -2.040 1.00 0.00 C ATOM 0 H THR A 49 1.213 7.731 0.996 1.00 0.00 H new ATOM 0 HA THR A 49 0.970 7.394 -1.950 1.00 0.00 H new ATOM 0 HB THR A 49 3.042 8.920 -2.131 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.140 10.510 -0.435 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.637 10.961 -2.266 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.793 9.556 -2.958 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.361 10.142 -1.335 1.00 0.00 H new ATOM 669 N LEU A 50 3.664 6.613 -1.718 1.00 0.00 N ATOM 670 CA LEU A 50 4.764 5.615 -1.568 1.00 0.00 C ATOM 671 C LEU A 50 6.111 6.345 -1.637 1.00 0.00 C ATOM 672 O LEU A 50 6.323 7.196 -2.478 1.00 0.00 O ATOM 673 CB LEU A 50 4.679 4.601 -2.710 1.00 0.00 C ATOM 674 CG LEU A 50 5.948 3.748 -2.732 1.00 0.00 C ATOM 675 CD1 LEU A 50 5.589 2.295 -2.420 1.00 0.00 C ATOM 676 CD2 LEU A 50 6.589 3.827 -4.120 1.00 0.00 C ATOM 0 H LEU A 50 3.759 7.234 -2.521 1.00 0.00 H new ATOM 0 HA LEU A 50 4.672 5.099 -0.612 1.00 0.00 H new ATOM 0 HB2 LEU A 50 3.803 3.965 -2.581 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.560 5.119 -3.662 1.00 0.00 H new ATOM 0 HG LEU A 50 6.650 4.118 -1.985 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.493 1.686 -2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.129 2.238 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 50 4.889 1.924 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.494 3.220 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.887 3.455 -4.867 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.843 4.863 -4.345 1.00 0.00 H new ATOM 688 N SER A 51 7.019 6.028 -0.754 1.00 0.00 N ATOM 689 CA SER A 51 8.342 6.712 -0.763 1.00 0.00 C ATOM 690 C SER A 51 9.330 5.957 -1.661 1.00 0.00 C ATOM 691 O SER A 51 10.197 6.554 -2.268 1.00 0.00 O ATOM 692 CB SER A 51 8.893 6.757 0.662 1.00 0.00 C ATOM 693 OG SER A 51 9.145 8.107 1.028 1.00 0.00 O ATOM 0 H SER A 51 6.901 5.324 -0.026 1.00 0.00 H new ATOM 0 HA SER A 51 8.214 7.723 -1.150 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.180 6.308 1.354 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.811 6.173 0.727 1.00 0.00 H new ATOM 0 HG SER A 51 9.497 8.138 1.942 1.00 0.00 H new ATOM 699 N HIS A 52 9.215 4.657 -1.755 1.00 0.00 N ATOM 700 CA HIS A 52 10.157 3.887 -2.612 1.00 0.00 C ATOM 701 C HIS A 52 9.866 2.391 -2.479 1.00 0.00 C ATOM 702 O HIS A 52 10.075 1.790 -1.442 1.00 0.00 O ATOM 703 CB HIS A 52 11.603 4.160 -2.178 1.00 0.00 C ATOM 704 CG HIS A 52 11.856 3.536 -0.833 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.376 2.258 -0.696 1.00 0.00 N ATOM 706 CD2 HIS A 52 11.670 4.004 0.444 1.00 0.00 C ATOM 707 CE1 HIS A 52 12.484 2.003 0.621 1.00 0.00 C ATOM 708 NE2 HIS A 52 12.066 3.035 1.361 1.00 0.00 N ATOM 0 H HIS A 52 8.509 4.099 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 52 10.026 4.197 -3.649 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.297 3.754 -2.914 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.782 5.234 -2.131 1.00 0.00 H new ATOM 0 HD2 HIS A 52 11.276 4.977 0.698 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.862 1.078 1.030 1.00 0.00 H new ATOM 0 HE2 HIS A 52 12.042 3.098 2.379 1.00 0.00 H new ATOM 716 N PHE A 53 9.387 1.789 -3.526 1.00 0.00 N ATOM 717 CA PHE A 53 9.090 0.334 -3.483 1.00 0.00 C ATOM 718 C PHE A 53 10.242 -0.393 -2.785 1.00 0.00 C ATOM 719 O PHE A 53 11.346 -0.448 -3.290 1.00 0.00 O ATOM 720 CB PHE A 53 8.962 -0.196 -4.912 1.00 0.00 C ATOM 721 CG PHE A 53 8.048 0.697 -5.714 1.00 0.00 C ATOM 722 CD1 PHE A 53 6.748 0.945 -5.266 1.00 0.00 C ATOM 723 CD2 PHE A 53 8.499 1.271 -6.909 1.00 0.00 C ATOM 724 CE1 PHE A 53 5.895 1.769 -6.011 1.00 0.00 C ATOM 725 CE2 PHE A 53 7.647 2.094 -7.654 1.00 0.00 C ATOM 726 CZ PHE A 53 6.345 2.343 -7.206 1.00 0.00 C ATOM 0 H PHE A 53 9.187 2.245 -4.416 1.00 0.00 H new ATOM 0 HA PHE A 53 8.160 0.165 -2.940 1.00 0.00 H new ATOM 0 HB2 PHE A 53 9.945 -0.240 -5.382 1.00 0.00 H new ATOM 0 HB3 PHE A 53 8.570 -1.213 -4.898 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.401 0.501 -4.345 1.00 0.00 H new ATOM 0 HD2 PHE A 53 9.504 1.079 -7.255 1.00 0.00 H new ATOM 0 HE1 PHE A 53 4.891 1.961 -5.664 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.995 2.537 -8.575 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.688 2.978 -7.782 1.00 0.00 H new ATOM 736 N GLY A 54 10.002 -0.950 -1.630 1.00 0.00 N ATOM 737 CA GLY A 54 11.095 -1.668 -0.917 1.00 0.00 C ATOM 738 C GLY A 54 10.831 -1.640 0.589 1.00 0.00 C ATOM 739 O GLY A 54 10.302 -0.683 1.119 1.00 0.00 O ATOM 0 H GLY A 54 9.101 -0.939 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 54 11.155 -2.699 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.055 -1.200 -1.137 1.00 0.00 H new ATOM 743 N LYS A 55 11.197 -2.682 1.284 1.00 0.00 N ATOM 744 CA LYS A 55 10.967 -2.711 2.755 1.00 0.00 C ATOM 745 C LYS A 55 11.461 -1.402 3.369 1.00 0.00 C ATOM 746 O LYS A 55 12.362 -0.766 2.860 1.00 0.00 O ATOM 747 CB LYS A 55 11.737 -3.881 3.372 1.00 0.00 C ATOM 748 CG LYS A 55 11.653 -3.798 4.898 1.00 0.00 C ATOM 749 CD LYS A 55 12.484 -4.923 5.519 1.00 0.00 C ATOM 750 CE LYS A 55 13.971 -4.643 5.298 1.00 0.00 C ATOM 751 NZ LYS A 55 14.587 -5.781 4.559 1.00 0.00 N ATOM 0 H LYS A 55 11.645 -3.513 0.897 1.00 0.00 H new ATOM 0 HA LYS A 55 9.902 -2.832 2.953 1.00 0.00 H new ATOM 0 HB2 LYS A 55 11.322 -4.827 3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.779 -3.854 3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.019 -2.830 5.240 1.00 0.00 H new ATOM 0 HG3 LYS A 55 10.615 -3.878 5.220 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.272 -4.999 6.586 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.213 -5.879 5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.098 -3.719 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.472 -4.504 6.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.598 -5.591 4.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.478 -6.654 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.115 -5.893 3.639 1.00 0.00 H new ATOM 765 N CYS A 56 10.877 -0.992 4.461 1.00 0.00 N ATOM 766 CA CYS A 56 11.314 0.275 5.107 1.00 0.00 C ATOM 767 C CYS A 56 11.603 0.018 6.590 1.00 0.00 C ATOM 768 O CYS A 56 11.060 0.735 7.414 1.00 0.00 O ATOM 769 CB CYS A 56 10.208 1.323 4.969 1.00 0.00 C ATOM 770 SG CYS A 56 10.838 2.736 4.028 1.00 0.00 S ATOM 771 OXT CYS A 56 12.366 -0.891 6.874 1.00 0.00 O ATOM 0 H CYS A 56 10.116 -1.480 4.933 1.00 0.00 H new ATOM 0 HA CYS A 56 12.219 0.640 4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.343 0.892 4.465 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.873 1.647 5.954 1.00 0.00 H new