USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=11 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 117:sc= 1.02 USER MOD Set 1.2: A 49 THR OG1 : rot -170:sc= -1.78! USER MOD Set 1.3: A 51 SER OG : rot 180:sc= -1.68! USER MOD Set 2.1: A 44 SER OG : rot -86:sc= 0.132 USER MOD Set 2.2: A 47 THR OG1 : rot -84:sc= 0.677 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 102:sc= -1.26! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=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= -0.0656 X(o=-0.066,f=-0.27) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -27:sc= 0.366 USER MOD Single : A 31 TYR OH : rot 130:sc= -4.46! USER MOD Single : A 33 ASN : amide:sc= -2.24 K(o=-2.2,f=-8.1!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.6) USER MOD Single : A 45 ASN : amide:sc= -0.228 K(o=-0.23,f=-1.3!) USER MOD Single : A 52 HIS : no HD1:sc= -7.98! C(o=-8!,f=-9.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 6.399 4.041 -4.766 1.00 0.00 N ATOM 41 CA VAL A 6 7.639 4.175 -3.956 1.00 0.00 C ATOM 42 C VAL A 6 8.396 2.840 -3.983 1.00 0.00 C ATOM 43 O VAL A 6 7.879 1.833 -4.421 1.00 0.00 O ATOM 44 CB VAL A 6 7.253 4.543 -2.515 1.00 0.00 C ATOM 45 CG1 VAL A 6 8.364 4.137 -1.544 1.00 0.00 C ATOM 46 CG2 VAL A 6 7.033 6.054 -2.425 1.00 0.00 C ATOM 0 HA VAL A 6 8.281 4.956 -4.363 1.00 0.00 H new ATOM 0 HB VAL A 6 6.339 4.013 -2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.075 4.405 -0.528 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.524 3.061 -1.604 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.285 4.656 -1.808 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.759 6.322 -1.405 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.951 6.572 -2.702 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.232 6.346 -3.104 1.00 0.00 H new ATOM 56 N ASP A 7 9.615 2.830 -3.520 1.00 0.00 N ATOM 57 CA ASP A 7 10.402 1.565 -3.522 1.00 0.00 C ATOM 58 C ASP A 7 9.907 0.647 -2.402 1.00 0.00 C ATOM 59 O ASP A 7 10.202 0.854 -1.242 1.00 0.00 O ATOM 60 CB ASP A 7 11.880 1.891 -3.296 1.00 0.00 C ATOM 61 CG ASP A 7 12.744 1.000 -4.191 1.00 0.00 C ATOM 62 OD1 ASP A 7 12.476 -0.187 -4.248 1.00 0.00 O ATOM 63 OD2 ASP A 7 13.659 1.523 -4.807 1.00 0.00 O ATOM 0 H ASP A 7 10.100 3.643 -3.140 1.00 0.00 H new ATOM 0 HA ASP A 7 10.278 1.062 -4.481 1.00 0.00 H new ATOM 0 HB2 ASP A 7 12.070 2.941 -3.519 1.00 0.00 H new ATOM 0 HB3 ASP A 7 12.141 1.735 -2.249 1.00 0.00 H new ATOM 68 N CYS A 8 9.163 -0.374 -2.740 1.00 0.00 N ATOM 69 CA CYS A 8 8.661 -1.308 -1.691 1.00 0.00 C ATOM 70 C CYS A 8 9.704 -2.404 -1.451 1.00 0.00 C ATOM 71 O CYS A 8 9.393 -3.470 -0.959 1.00 0.00 O ATOM 72 CB CYS A 8 7.351 -1.955 -2.151 1.00 0.00 C ATOM 73 SG CYS A 8 6.036 -0.710 -2.225 1.00 0.00 S ATOM 0 H CYS A 8 8.882 -0.600 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 8 8.485 -0.752 -0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 7.486 -2.412 -3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.069 -2.753 -1.464 1.00 0.00 H new ATOM 78 N SER A 9 10.939 -2.152 -1.798 1.00 0.00 N ATOM 79 CA SER A 9 11.998 -3.179 -1.594 1.00 0.00 C ATOM 80 C SER A 9 12.113 -3.521 -0.106 1.00 0.00 C ATOM 81 O SER A 9 12.750 -4.484 0.269 1.00 0.00 O ATOM 82 CB SER A 9 13.338 -2.639 -2.098 1.00 0.00 C ATOM 83 OG SER A 9 13.643 -1.429 -1.417 1.00 0.00 O ATOM 0 H SER A 9 11.258 -1.277 -2.214 1.00 0.00 H new ATOM 0 HA SER A 9 11.735 -4.079 -2.149 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.126 -3.373 -1.929 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.291 -2.463 -3.173 1.00 0.00 H new ATOM 0 HG SER A 9 14.502 -1.081 -1.737 1.00 0.00 H new ATOM 89 N GLU A 10 11.497 -2.744 0.746 1.00 0.00 N ATOM 90 CA GLU A 10 11.572 -3.037 2.205 1.00 0.00 C ATOM 91 C GLU A 10 10.464 -4.023 2.585 1.00 0.00 C ATOM 92 O GLU A 10 9.892 -3.948 3.655 1.00 0.00 O ATOM 93 CB GLU A 10 11.391 -1.739 2.998 1.00 0.00 C ATOM 94 CG GLU A 10 12.735 -1.309 3.586 1.00 0.00 C ATOM 95 CD GLU A 10 12.500 -0.360 4.763 1.00 0.00 C ATOM 96 OE1 GLU A 10 11.360 0.019 4.976 1.00 0.00 O ATOM 97 OE2 GLU A 10 13.465 -0.026 5.431 1.00 0.00 O ATOM 0 H GLU A 10 10.947 -1.922 0.494 1.00 0.00 H new ATOM 0 HA GLU A 10 12.544 -3.473 2.437 1.00 0.00 H new ATOM 0 HB2 GLU A 10 10.999 -0.956 2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.663 -1.886 3.796 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.295 -2.184 3.917 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.336 -0.816 2.822 1.00 0.00 H new ATOM 104 N TYR A 11 10.154 -4.948 1.715 1.00 0.00 N ATOM 105 CA TYR A 11 9.083 -5.936 2.021 1.00 0.00 C ATOM 106 C TYR A 11 9.526 -7.327 1.559 1.00 0.00 C ATOM 107 O TYR A 11 10.414 -7.451 0.738 1.00 0.00 O ATOM 108 CB TYR A 11 7.803 -5.534 1.287 1.00 0.00 C ATOM 109 CG TYR A 11 7.191 -4.343 1.982 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.783 -3.082 1.850 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.037 -4.500 2.759 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.221 -1.975 2.494 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.475 -3.390 3.406 1.00 0.00 C ATOM 114 CZ TYR A 11 6.068 -2.128 3.272 1.00 0.00 C ATOM 115 OH TYR A 11 5.517 -1.034 3.906 1.00 0.00 O ATOM 0 H TYR A 11 10.599 -5.060 0.804 1.00 0.00 H new ATOM 0 HA TYR A 11 8.896 -5.956 3.095 1.00 0.00 H new ATOM 0 HB2 TYR A 11 8.026 -5.290 0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.099 -6.366 1.275 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.674 -2.964 1.251 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.581 -5.474 2.860 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.677 -1.002 2.391 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.586 -3.508 4.007 1.00 0.00 H new ATOM 0 HH TYR A 11 4.740 -0.719 3.399 1.00 0.00 H new ATOM 125 N PRO A 12 8.894 -8.334 2.105 1.00 0.00 N ATOM 126 CA PRO A 12 7.818 -8.170 3.100 1.00 0.00 C ATOM 127 C PRO A 12 8.403 -7.851 4.476 1.00 0.00 C ATOM 128 O PRO A 12 9.521 -8.214 4.788 1.00 0.00 O ATOM 129 CB PRO A 12 7.123 -9.532 3.107 1.00 0.00 C ATOM 130 CG PRO A 12 8.156 -10.550 2.563 1.00 0.00 C ATOM 131 CD PRO A 12 9.200 -9.739 1.772 1.00 0.00 C ATOM 0 HA PRO A 12 7.139 -7.351 2.863 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.805 -9.801 4.114 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.229 -9.515 2.484 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.628 -11.097 3.379 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.672 -11.288 1.923 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.216 -10.005 2.064 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.118 -9.921 0.701 1.00 0.00 H new ATOM 139 N LYS A 13 7.656 -7.173 5.300 1.00 0.00 N ATOM 140 CA LYS A 13 8.168 -6.829 6.655 1.00 0.00 C ATOM 141 C LYS A 13 7.526 -7.759 7.696 1.00 0.00 C ATOM 142 O LYS A 13 6.327 -7.959 7.684 1.00 0.00 O ATOM 143 CB LYS A 13 7.810 -5.376 6.970 1.00 0.00 C ATOM 144 CG LYS A 13 8.343 -4.473 5.856 1.00 0.00 C ATOM 145 CD LYS A 13 8.142 -3.008 6.242 1.00 0.00 C ATOM 146 CE LYS A 13 9.481 -2.411 6.675 1.00 0.00 C ATOM 147 NZ LYS A 13 9.265 -1.498 7.832 1.00 0.00 N ATOM 0 H LYS A 13 6.713 -6.842 5.094 1.00 0.00 H new ATOM 0 HA LYS A 13 9.251 -6.953 6.684 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.729 -5.266 7.057 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.239 -5.083 7.928 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.401 -4.673 5.687 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.825 -4.687 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.738 -2.450 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.417 -2.930 7.052 1.00 0.00 H new ATOM 0 HE2 LYS A 13 10.174 -3.206 6.950 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.933 -1.866 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.175 -1.091 8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.618 -0.733 7.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.851 -2.032 8.623 1.00 0.00 H new ATOM 161 N PRO A 14 8.344 -8.306 8.563 1.00 0.00 N ATOM 162 CA PRO A 14 7.880 -9.224 9.619 1.00 0.00 C ATOM 163 C PRO A 14 7.248 -8.438 10.770 1.00 0.00 C ATOM 164 O PRO A 14 6.861 -8.993 11.780 1.00 0.00 O ATOM 165 CB PRO A 14 9.161 -9.924 10.078 1.00 0.00 C ATOM 166 CG PRO A 14 10.331 -8.992 9.685 1.00 0.00 C ATOM 167 CD PRO A 14 9.801 -8.060 8.577 1.00 0.00 C ATOM 0 HA PRO A 14 7.119 -9.923 9.273 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.146 -10.096 11.154 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.264 -10.899 9.601 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.673 -8.416 10.545 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.184 -9.570 9.329 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.027 -7.016 8.793 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.253 -8.291 7.612 1.00 0.00 H new ATOM 175 N ALA A 15 7.141 -7.147 10.623 1.00 0.00 N ATOM 176 CA ALA A 15 6.535 -6.318 11.701 1.00 0.00 C ATOM 177 C ALA A 15 6.156 -4.954 11.127 1.00 0.00 C ATOM 178 O ALA A 15 6.890 -4.372 10.353 1.00 0.00 O ATOM 179 CB ALA A 15 7.547 -6.131 12.834 1.00 0.00 C ATOM 0 H ALA A 15 7.448 -6.629 9.800 1.00 0.00 H new ATOM 0 HA ALA A 15 5.646 -6.815 12.091 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.102 -5.524 13.623 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.825 -7.104 13.238 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.436 -5.631 12.449 1.00 0.00 H new ATOM 185 N CYS A 16 5.016 -4.439 11.492 1.00 0.00 N ATOM 186 CA CYS A 16 4.600 -3.115 10.956 1.00 0.00 C ATOM 187 C CYS A 16 4.099 -2.228 12.097 1.00 0.00 C ATOM 188 O CYS A 16 4.171 -2.589 13.255 1.00 0.00 O ATOM 189 CB CYS A 16 3.489 -3.308 9.922 1.00 0.00 C ATOM 190 SG CYS A 16 4.235 -3.570 8.298 1.00 0.00 S ATOM 0 H CYS A 16 4.357 -4.876 12.136 1.00 0.00 H new ATOM 0 HA CYS A 16 5.455 -2.633 10.481 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.867 -4.161 10.193 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.839 -2.434 9.901 1.00 0.00 H new ATOM 195 N THR A 17 3.603 -1.064 11.778 1.00 0.00 N ATOM 196 CA THR A 17 3.111 -0.146 12.841 1.00 0.00 C ATOM 197 C THR A 17 1.647 0.208 12.579 1.00 0.00 C ATOM 198 O THR A 17 1.073 -0.171 11.578 1.00 0.00 O ATOM 199 CB THR A 17 3.949 1.132 12.822 1.00 0.00 C ATOM 200 OG1 THR A 17 4.789 1.126 11.676 1.00 0.00 O ATOM 201 CG2 THR A 17 4.809 1.206 14.084 1.00 0.00 C ATOM 0 H THR A 17 3.518 -0.710 10.825 1.00 0.00 H new ATOM 0 HA THR A 17 3.196 -0.634 13.812 1.00 0.00 H new ATOM 0 HB THR A 17 3.287 1.998 12.788 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.327 1.945 11.660 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.404 2.119 14.066 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.165 1.211 14.963 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.472 0.341 14.124 1.00 0.00 H new ATOM 209 N MET A 18 1.042 0.946 13.472 1.00 0.00 N ATOM 210 CA MET A 18 -0.379 1.342 13.275 1.00 0.00 C ATOM 211 C MET A 18 -0.425 2.647 12.476 1.00 0.00 C ATOM 212 O MET A 18 -1.409 3.360 12.484 1.00 0.00 O ATOM 213 CB MET A 18 -1.041 1.552 14.641 1.00 0.00 C ATOM 214 CG MET A 18 -2.558 1.658 14.467 1.00 0.00 C ATOM 215 SD MET A 18 -3.142 3.201 15.212 1.00 0.00 S ATOM 216 CE MET A 18 -4.287 2.461 16.403 1.00 0.00 C ATOM 0 H MET A 18 1.473 1.291 14.330 1.00 0.00 H new ATOM 0 HA MET A 18 -0.911 0.560 12.733 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.798 0.722 15.305 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.654 2.458 15.108 1.00 0.00 H new ATOM 0 HG2 MET A 18 -2.816 1.632 13.408 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.049 0.806 14.936 1.00 0.00 H new ATOM 0 HE1 MET A 18 -4.768 3.249 16.983 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.045 1.887 15.870 1.00 0.00 H new ATOM 0 HE3 MET A 18 -3.738 1.801 17.074 1.00 0.00 H new ATOM 226 N GLU A 19 0.638 2.960 11.785 1.00 0.00 N ATOM 227 CA GLU A 19 0.674 4.211 10.980 1.00 0.00 C ATOM 228 C GLU A 19 -0.657 4.393 10.253 1.00 0.00 C ATOM 229 O GLU A 19 -1.116 3.514 9.551 1.00 0.00 O ATOM 230 CB GLU A 19 1.803 4.114 9.952 1.00 0.00 C ATOM 231 CG GLU A 19 2.072 5.494 9.352 1.00 0.00 C ATOM 232 CD GLU A 19 3.044 6.259 10.252 1.00 0.00 C ATOM 233 OE1 GLU A 19 4.239 6.117 10.055 1.00 0.00 O ATOM 234 OE2 GLU A 19 2.575 6.971 11.124 1.00 0.00 O ATOM 0 H GLU A 19 1.488 2.398 11.745 1.00 0.00 H new ATOM 0 HA GLU A 19 0.845 5.063 11.638 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.707 3.730 10.425 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.532 3.411 9.165 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.490 5.392 8.351 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.138 6.048 9.253 1.00 0.00 H new ATOM 241 N TYR A 20 -1.279 5.530 10.405 1.00 0.00 N ATOM 242 CA TYR A 20 -2.572 5.762 9.710 1.00 0.00 C ATOM 243 C TYR A 20 -2.303 6.399 8.352 1.00 0.00 C ATOM 244 O TYR A 20 -1.944 7.556 8.250 1.00 0.00 O ATOM 245 CB TYR A 20 -3.448 6.691 10.539 1.00 0.00 C ATOM 246 CG TYR A 20 -4.882 6.225 10.478 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.710 6.642 9.428 1.00 0.00 C ATOM 248 CD2 TYR A 20 -5.387 5.379 11.473 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.041 6.213 9.372 1.00 0.00 C ATOM 250 CE2 TYR A 20 -6.720 4.949 11.417 1.00 0.00 C ATOM 251 CZ TYR A 20 -7.546 5.367 10.367 1.00 0.00 C ATOM 252 OH TYR A 20 -8.860 4.944 10.313 1.00 0.00 O ATOM 0 H TYR A 20 -0.947 6.305 10.979 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.086 4.810 9.578 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.104 6.705 11.573 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.371 7.711 10.163 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.321 7.295 8.661 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.750 5.058 12.283 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.678 6.534 8.562 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.110 4.296 12.184 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.048 4.362 11.079 1.00 0.00 H new ATOM 262 N ARG A 21 -2.480 5.649 7.311 1.00 0.00 N ATOM 263 CA ARG A 21 -2.244 6.183 5.941 1.00 0.00 C ATOM 264 C ARG A 21 -3.161 5.443 4.964 1.00 0.00 C ATOM 265 O ARG A 21 -2.896 4.310 4.614 1.00 0.00 O ATOM 266 CB ARG A 21 -0.782 5.953 5.549 1.00 0.00 C ATOM 267 CG ARG A 21 0.127 6.741 6.493 1.00 0.00 C ATOM 268 CD ARG A 21 1.588 6.492 6.122 1.00 0.00 C ATOM 269 NE ARG A 21 1.866 7.079 4.781 1.00 0.00 N ATOM 270 CZ ARG A 21 2.967 6.775 4.150 1.00 0.00 C ATOM 271 NH1 ARG A 21 3.089 5.611 3.574 1.00 0.00 N ATOM 272 NH2 ARG A 21 3.948 7.637 4.097 1.00 0.00 N ATOM 0 H ARG A 21 -2.782 4.675 7.346 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.457 7.252 5.913 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.543 4.891 5.599 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.616 6.269 4.519 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.099 7.805 6.428 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.054 6.439 7.525 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.245 6.937 6.869 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.795 5.422 6.113 1.00 0.00 H new ATOM 0 HE ARG A 21 1.195 7.719 4.356 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.324 4.938 3.617 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.950 5.374 3.081 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.853 8.547 4.549 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.809 7.400 3.604 1.00 0.00 H new ATOM 286 N PRO A 22 -4.221 6.095 4.563 1.00 0.00 N ATOM 287 CA PRO A 22 -5.203 5.506 3.639 1.00 0.00 C ATOM 288 C PRO A 22 -4.664 5.486 2.208 1.00 0.00 C ATOM 289 O PRO A 22 -4.506 6.511 1.575 1.00 0.00 O ATOM 290 CB PRO A 22 -6.416 6.434 3.761 1.00 0.00 C ATOM 291 CG PRO A 22 -5.880 7.782 4.299 1.00 0.00 C ATOM 292 CD PRO A 22 -4.537 7.475 4.985 1.00 0.00 C ATOM 0 HA PRO A 22 -5.441 4.469 3.877 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -6.902 6.567 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.160 6.014 4.437 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.747 8.498 3.488 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.583 8.226 5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.761 8.174 4.673 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.617 7.551 6.069 1.00 0.00 H new ATOM 300 N LEU A 23 -4.394 4.321 1.693 1.00 0.00 N ATOM 301 CA LEU A 23 -3.879 4.219 0.302 1.00 0.00 C ATOM 302 C LEU A 23 -4.891 3.443 -0.535 1.00 0.00 C ATOM 303 O LEU A 23 -5.135 2.277 -0.297 1.00 0.00 O ATOM 304 CB LEU A 23 -2.546 3.467 0.292 1.00 0.00 C ATOM 305 CG LEU A 23 -1.422 4.396 0.756 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.257 3.557 1.284 1.00 0.00 C ATOM 307 CD2 LEU A 23 -0.945 5.245 -0.424 1.00 0.00 C ATOM 0 H LEU A 23 -4.509 3.431 2.178 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.730 5.219 -0.106 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.604 2.597 0.946 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.334 3.098 -0.711 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.790 5.048 1.548 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.545 4.216 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.597 2.949 2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.112 2.907 0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.144 5.908 -0.095 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.575 4.593 -1.215 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.776 5.840 -0.803 1.00 0.00 H new ATOM 319 N CYS A 24 -5.484 4.062 -1.515 1.00 0.00 N ATOM 320 CA CYS A 24 -6.465 3.320 -2.343 1.00 0.00 C ATOM 321 C CYS A 24 -5.723 2.654 -3.494 1.00 0.00 C ATOM 322 O CYS A 24 -5.181 3.311 -4.357 1.00 0.00 O ATOM 323 CB CYS A 24 -7.526 4.279 -2.887 1.00 0.00 C ATOM 324 SG CYS A 24 -9.118 3.875 -2.133 1.00 0.00 S ATOM 0 H CYS A 24 -5.333 5.037 -1.775 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.964 2.564 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.253 5.310 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.590 4.195 -3.972 1.00 0.00 H new ATOM 329 N GLY A 25 -5.677 1.348 -3.499 1.00 0.00 N ATOM 330 CA GLY A 25 -4.953 0.625 -4.581 1.00 0.00 C ATOM 331 C GLY A 25 -5.686 0.803 -5.909 1.00 0.00 C ATOM 332 O GLY A 25 -6.888 0.972 -5.946 1.00 0.00 O ATOM 0 H GLY A 25 -6.112 0.750 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.934 1.004 -4.665 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.880 -0.435 -4.336 1.00 0.00 H new ATOM 336 N SER A 26 -4.967 0.761 -7.001 1.00 0.00 N ATOM 337 CA SER A 26 -5.617 0.923 -8.334 1.00 0.00 C ATOM 338 C SER A 26 -6.711 -0.136 -8.518 1.00 0.00 C ATOM 339 O SER A 26 -7.522 -0.048 -9.418 1.00 0.00 O ATOM 340 CB SER A 26 -4.568 0.764 -9.435 1.00 0.00 C ATOM 341 OG SER A 26 -4.133 2.049 -9.857 1.00 0.00 O ATOM 0 H SER A 26 -3.957 0.621 -7.026 1.00 0.00 H new ATOM 0 HA SER A 26 -6.066 1.915 -8.393 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.722 0.184 -9.066 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.988 0.215 -10.277 1.00 0.00 H new ATOM 0 HG SER A 26 -3.179 2.153 -9.658 1.00 0.00 H new ATOM 347 N ASP A 27 -6.745 -1.134 -7.674 1.00 0.00 N ATOM 348 CA ASP A 27 -7.790 -2.189 -7.806 1.00 0.00 C ATOM 349 C ASP A 27 -9.109 -1.703 -7.192 1.00 0.00 C ATOM 350 O ASP A 27 -10.029 -2.470 -6.992 1.00 0.00 O ATOM 351 CB ASP A 27 -7.330 -3.453 -7.075 1.00 0.00 C ATOM 352 CG ASP A 27 -7.430 -3.238 -5.564 1.00 0.00 C ATOM 353 OD1 ASP A 27 -7.025 -2.183 -5.105 1.00 0.00 O ATOM 354 OD2 ASP A 27 -7.913 -4.133 -4.889 1.00 0.00 O ATOM 0 H ASP A 27 -6.094 -1.263 -6.900 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.945 -2.406 -8.863 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.945 -4.302 -7.373 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.303 -3.691 -7.351 1.00 0.00 H new ATOM 359 N ASN A 28 -9.208 -0.437 -6.890 1.00 0.00 N ATOM 360 CA ASN A 28 -10.461 0.090 -6.289 1.00 0.00 C ATOM 361 C ASN A 28 -10.586 -0.409 -4.847 1.00 0.00 C ATOM 362 O ASN A 28 -11.662 -0.729 -4.383 1.00 0.00 O ATOM 363 CB ASN A 28 -11.657 -0.397 -7.108 1.00 0.00 C ATOM 364 CG ASN A 28 -12.456 0.808 -7.609 1.00 0.00 C ATOM 365 OD1 ASN A 28 -12.718 1.730 -6.864 1.00 0.00 O ATOM 366 ND2 ASN A 28 -12.856 0.839 -8.852 1.00 0.00 N ATOM 0 H ASN A 28 -8.472 0.255 -7.035 1.00 0.00 H new ATOM 0 HA ASN A 28 -10.438 1.180 -6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -11.314 -0.996 -7.952 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.292 -1.040 -6.498 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.388 1.638 -9.197 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.636 0.064 -9.478 1.00 0.00 H new ATOM 373 N LYS A 29 -9.494 -0.479 -4.132 1.00 0.00 N ATOM 374 CA LYS A 29 -9.561 -0.959 -2.722 1.00 0.00 C ATOM 375 C LYS A 29 -8.904 0.064 -1.790 1.00 0.00 C ATOM 376 O LYS A 29 -8.165 0.928 -2.220 1.00 0.00 O ATOM 377 CB LYS A 29 -8.833 -2.298 -2.597 1.00 0.00 C ATOM 378 CG LYS A 29 -8.865 -2.757 -1.139 1.00 0.00 C ATOM 379 CD LYS A 29 -8.299 -4.174 -1.033 1.00 0.00 C ATOM 380 CE LYS A 29 -8.613 -4.744 0.352 1.00 0.00 C ATOM 381 NZ LYS A 29 -9.002 -6.177 0.223 1.00 0.00 N ATOM 0 H LYS A 29 -8.563 -0.226 -4.462 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.607 -1.085 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.307 -3.044 -3.235 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.802 -2.197 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.282 -2.075 -0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.888 -2.734 -0.763 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.731 -4.809 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.222 -4.160 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.743 -4.649 1.002 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.420 -4.177 0.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.216 -6.565 1.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.844 -6.255 -0.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.219 -6.712 -0.202 1.00 0.00 H new ATOM 395 N THR A 30 -9.168 -0.033 -0.514 1.00 0.00 N ATOM 396 CA THR A 30 -8.565 0.926 0.457 1.00 0.00 C ATOM 397 C THR A 30 -7.511 0.200 1.299 1.00 0.00 C ATOM 398 O THR A 30 -7.656 -0.962 1.622 1.00 0.00 O ATOM 399 CB THR A 30 -9.663 1.478 1.371 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.522 2.322 0.617 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.034 2.279 2.511 1.00 0.00 C ATOM 0 H THR A 30 -9.778 -0.738 -0.101 1.00 0.00 H new ATOM 0 HA THR A 30 -8.094 1.748 -0.082 1.00 0.00 H new ATOM 0 HB THR A 30 -10.236 0.650 1.788 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.024 2.709 -0.133 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.820 2.669 3.158 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.375 1.632 3.090 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.458 3.108 2.099 1.00 0.00 H new ATOM 409 N TYR A 31 -6.448 0.873 1.651 1.00 0.00 N ATOM 410 CA TYR A 31 -5.382 0.224 2.462 1.00 0.00 C ATOM 411 C TYR A 31 -5.238 0.941 3.803 1.00 0.00 C ATOM 412 O TYR A 31 -5.625 2.082 3.956 1.00 0.00 O ATOM 413 CB TYR A 31 -4.065 0.296 1.696 1.00 0.00 C ATOM 414 CG TYR A 31 -3.975 -0.877 0.751 1.00 0.00 C ATOM 415 CD1 TYR A 31 -3.819 -2.173 1.256 1.00 0.00 C ATOM 416 CD2 TYR A 31 -4.057 -0.670 -0.632 1.00 0.00 C ATOM 417 CE1 TYR A 31 -3.742 -3.263 0.379 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.982 -1.759 -1.508 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.824 -3.055 -1.003 1.00 0.00 C ATOM 420 OH TYR A 31 -3.750 -4.128 -1.869 1.00 0.00 O ATOM 0 H TYR A 31 -6.273 1.849 1.410 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.646 -0.817 2.647 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.005 1.232 1.140 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.225 0.284 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.758 -2.333 2.322 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.178 0.330 -1.022 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.620 -4.263 0.769 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.046 -1.599 -2.574 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.495 -4.087 -2.505 1.00 0.00 H new ATOM 430 N GLY A 32 -4.684 0.273 4.777 1.00 0.00 N ATOM 431 CA GLY A 32 -4.510 0.903 6.112 1.00 0.00 C ATOM 432 C GLY A 32 -3.211 1.707 6.129 1.00 0.00 C ATOM 433 O GLY A 32 -3.075 2.668 6.862 1.00 0.00 O ATOM 0 H GLY A 32 -4.344 -0.686 4.703 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.356 1.554 6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.487 0.137 6.887 1.00 0.00 H new ATOM 437 N ASN A 33 -2.254 1.333 5.325 1.00 0.00 N ATOM 438 CA ASN A 33 -0.973 2.091 5.301 1.00 0.00 C ATOM 439 C ASN A 33 -0.002 1.459 4.300 1.00 0.00 C ATOM 440 O ASN A 33 -0.228 0.381 3.788 1.00 0.00 O ATOM 441 CB ASN A 33 -0.345 2.098 6.702 1.00 0.00 C ATOM 442 CG ASN A 33 -0.022 0.668 7.137 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.331 -0.276 6.441 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.594 0.469 8.273 1.00 0.00 N ATOM 0 H ASN A 33 -2.304 0.539 4.687 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.177 3.117 4.994 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.564 2.700 6.699 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -1.030 2.558 7.414 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.815 -0.480 8.574 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.854 1.263 8.858 1.00 0.00 H new ATOM 451 N LYS A 34 1.070 2.142 4.015 1.00 0.00 N ATOM 452 CA LYS A 34 2.074 1.626 3.042 1.00 0.00 C ATOM 453 C LYS A 34 2.538 0.223 3.438 1.00 0.00 C ATOM 454 O LYS A 34 3.128 -0.484 2.650 1.00 0.00 O ATOM 455 CB LYS A 34 3.280 2.566 3.022 1.00 0.00 C ATOM 456 CG LYS A 34 3.758 2.813 4.454 1.00 0.00 C ATOM 457 CD LYS A 34 5.228 3.243 4.437 1.00 0.00 C ATOM 458 CE LYS A 34 5.709 3.476 5.869 1.00 0.00 C ATOM 459 NZ LYS A 34 7.083 4.058 5.841 1.00 0.00 N ATOM 0 H LYS A 34 1.297 3.050 4.421 1.00 0.00 H new ATOM 0 HA LYS A 34 1.615 1.578 2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.084 2.131 2.429 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.011 3.510 2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.148 3.585 4.924 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.640 1.907 5.049 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.837 2.476 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.344 4.154 3.850 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.027 4.149 6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.711 2.536 6.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.412 4.217 6.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.729 3.400 5.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.066 4.963 5.329 1.00 0.00 H new ATOM 473 N CYS A 35 2.282 -0.196 4.646 1.00 0.00 N ATOM 474 CA CYS A 35 2.716 -1.559 5.052 1.00 0.00 C ATOM 475 C CYS A 35 1.812 -2.579 4.369 1.00 0.00 C ATOM 476 O CYS A 35 2.265 -3.553 3.800 1.00 0.00 O ATOM 477 CB CYS A 35 2.595 -1.702 6.571 1.00 0.00 C ATOM 478 SG CYS A 35 2.674 -3.455 7.029 1.00 0.00 S ATOM 0 H CYS A 35 1.795 0.342 5.363 1.00 0.00 H new ATOM 0 HA CYS A 35 3.753 -1.725 4.760 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.397 -1.151 7.063 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.655 -1.269 6.913 1.00 0.00 H new ATOM 483 N ASN A 36 0.535 -2.359 4.434 1.00 0.00 N ATOM 484 CA ASN A 36 -0.419 -3.295 3.813 1.00 0.00 C ATOM 485 C ASN A 36 -0.469 -3.053 2.301 1.00 0.00 C ATOM 486 O ASN A 36 -1.053 -3.821 1.561 1.00 0.00 O ATOM 487 CB ASN A 36 -1.787 -3.037 4.432 1.00 0.00 C ATOM 488 CG ASN A 36 -2.225 -4.261 5.238 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.176 -4.930 4.885 1.00 0.00 O ATOM 490 ND2 ASN A 36 -1.564 -4.582 6.318 1.00 0.00 N ATOM 0 H ASN A 36 0.110 -1.557 4.899 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.115 -4.328 3.984 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.746 -2.160 5.078 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.516 -2.824 3.651 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.846 -5.395 6.866 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.766 -4.020 6.613 1.00 0.00 H new ATOM 497 N PHE A 37 0.139 -1.993 1.835 1.00 0.00 N ATOM 498 CA PHE A 37 0.120 -1.715 0.370 1.00 0.00 C ATOM 499 C PHE A 37 1.333 -2.360 -0.304 1.00 0.00 C ATOM 500 O PHE A 37 1.200 -3.145 -1.222 1.00 0.00 O ATOM 501 CB PHE A 37 0.165 -0.209 0.115 1.00 0.00 C ATOM 502 CG PHE A 37 0.124 0.015 -1.377 1.00 0.00 C ATOM 503 CD1 PHE A 37 1.318 0.052 -2.107 1.00 0.00 C ATOM 504 CD2 PHE A 37 -1.105 0.158 -2.036 1.00 0.00 C ATOM 505 CE1 PHE A 37 1.285 0.230 -3.493 1.00 0.00 C ATOM 506 CE2 PHE A 37 -1.136 0.342 -3.425 1.00 0.00 C ATOM 507 CZ PHE A 37 0.060 0.378 -4.151 1.00 0.00 C ATOM 0 H PHE A 37 0.645 -1.312 2.402 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.799 -2.131 -0.043 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.679 0.284 0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.071 0.222 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.265 -0.057 -1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -2.027 0.126 -1.474 1.00 0.00 H new ATOM 0 HE1 PHE A 37 2.206 0.253 -4.056 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.081 0.456 -3.934 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.037 0.520 -5.221 1.00 0.00 H new ATOM 517 N CYS A 38 2.517 -2.034 0.142 1.00 0.00 N ATOM 518 CA CYS A 38 3.734 -2.625 -0.478 1.00 0.00 C ATOM 519 C CYS A 38 3.634 -4.139 -0.364 1.00 0.00 C ATOM 520 O CYS A 38 4.088 -4.874 -1.219 1.00 0.00 O ATOM 521 CB CYS A 38 4.988 -2.139 0.255 1.00 0.00 C ATOM 522 SG CYS A 38 5.429 -0.476 -0.308 1.00 0.00 S ATOM 0 H CYS A 38 2.692 -1.384 0.909 1.00 0.00 H new ATOM 0 HA CYS A 38 3.804 -2.323 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.811 -2.133 1.331 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.815 -2.825 0.072 1.00 0.00 H new ATOM 527 N ASN A 39 3.024 -4.609 0.686 1.00 0.00 N ATOM 528 CA ASN A 39 2.875 -6.078 0.858 1.00 0.00 C ATOM 529 C ASN A 39 1.810 -6.569 -0.117 1.00 0.00 C ATOM 530 O ASN A 39 1.970 -7.576 -0.777 1.00 0.00 O ATOM 531 CB ASN A 39 2.452 -6.399 2.293 1.00 0.00 C ATOM 532 CG ASN A 39 3.676 -6.848 3.096 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.419 -7.707 2.663 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.919 -6.299 4.255 1.00 0.00 N ATOM 0 H ASN A 39 2.623 -4.040 1.431 1.00 0.00 H new ATOM 0 HA ASN A 39 3.825 -6.574 0.659 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.002 -5.521 2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.695 -7.183 2.294 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.732 -6.591 4.797 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.296 -5.578 4.619 1.00 0.00 H new ATOM 541 N ALA A 40 0.732 -5.845 -0.233 1.00 0.00 N ATOM 542 CA ALA A 40 -0.327 -6.253 -1.191 1.00 0.00 C ATOM 543 C ALA A 40 0.293 -6.273 -2.583 1.00 0.00 C ATOM 544 O ALA A 40 -0.181 -6.937 -3.484 1.00 0.00 O ATOM 545 CB ALA A 40 -1.480 -5.246 -1.149 1.00 0.00 C ATOM 0 H ALA A 40 0.541 -4.992 0.293 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.720 -7.237 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.254 -5.550 -1.854 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.898 -5.213 -0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.110 -4.257 -1.421 1.00 0.00 H new ATOM 551 N VAL A 41 1.369 -5.554 -2.753 1.00 0.00 N ATOM 552 CA VAL A 41 2.053 -5.530 -4.073 1.00 0.00 C ATOM 553 C VAL A 41 2.968 -6.750 -4.168 1.00 0.00 C ATOM 554 O VAL A 41 3.145 -7.326 -5.225 1.00 0.00 O ATOM 555 CB VAL A 41 2.880 -4.248 -4.200 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.882 -4.388 -5.349 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.947 -3.068 -4.487 1.00 0.00 C ATOM 0 H VAL A 41 1.804 -4.981 -2.030 1.00 0.00 H new ATOM 0 HA VAL A 41 1.318 -5.555 -4.877 1.00 0.00 H new ATOM 0 HB VAL A 41 3.419 -4.075 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.468 -3.473 -5.435 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.548 -5.228 -5.151 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.345 -4.563 -6.281 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.534 -2.154 -4.578 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.409 -3.248 -5.418 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.233 -2.961 -3.670 1.00 0.00 H new ATOM 567 N VAL A 42 3.543 -7.158 -3.068 1.00 0.00 N ATOM 568 CA VAL A 42 4.435 -8.350 -3.097 1.00 0.00 C ATOM 569 C VAL A 42 3.579 -9.605 -3.284 1.00 0.00 C ATOM 570 O VAL A 42 4.080 -10.674 -3.571 1.00 0.00 O ATOM 571 CB VAL A 42 5.212 -8.447 -1.784 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.347 -9.461 -1.936 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.800 -7.079 -1.436 1.00 0.00 C ATOM 0 H VAL A 42 3.433 -6.718 -2.154 1.00 0.00 H new ATOM 0 HA VAL A 42 5.143 -8.260 -3.921 1.00 0.00 H new ATOM 0 HB VAL A 42 4.539 -8.768 -0.989 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.901 -9.530 -1.000 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.932 -10.438 -2.185 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.018 -9.139 -2.732 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.354 -7.149 -0.500 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.472 -6.759 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.994 -6.353 -1.328 1.00 0.00 H new ATOM 583 N GLU A 43 2.289 -9.479 -3.122 1.00 0.00 N ATOM 584 CA GLU A 43 1.395 -10.659 -3.291 1.00 0.00 C ATOM 585 C GLU A 43 0.819 -10.668 -4.709 1.00 0.00 C ATOM 586 O GLU A 43 0.692 -11.704 -5.331 1.00 0.00 O ATOM 587 CB GLU A 43 0.249 -10.578 -2.281 1.00 0.00 C ATOM 588 CG GLU A 43 0.754 -10.994 -0.898 1.00 0.00 C ATOM 589 CD GLU A 43 0.129 -12.335 -0.509 1.00 0.00 C ATOM 590 OE1 GLU A 43 0.138 -13.232 -1.338 1.00 0.00 O ATOM 591 OE2 GLU A 43 -0.347 -12.442 0.607 1.00 0.00 O ATOM 0 H GLU A 43 1.816 -8.608 -2.880 1.00 0.00 H new ATOM 0 HA GLU A 43 1.967 -11.572 -3.125 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.146 -9.563 -2.245 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.569 -11.228 -2.591 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.841 -11.076 -0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.497 -10.233 -0.161 1.00 0.00 H new ATOM 598 N SER A 44 0.467 -9.520 -5.223 1.00 0.00 N ATOM 599 CA SER A 44 -0.104 -9.462 -6.599 1.00 0.00 C ATOM 600 C SER A 44 1.004 -9.717 -7.626 1.00 0.00 C ATOM 601 O SER A 44 0.753 -9.801 -8.812 1.00 0.00 O ATOM 602 CB SER A 44 -0.719 -8.081 -6.837 1.00 0.00 C ATOM 603 OG SER A 44 -2.028 -8.234 -7.366 1.00 0.00 O ATOM 0 H SER A 44 0.550 -8.620 -4.749 1.00 0.00 H new ATOM 0 HA SER A 44 -0.875 -10.225 -6.705 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.755 -7.521 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.100 -7.509 -7.528 1.00 0.00 H new ATOM 0 HG SER A 44 -1.978 -8.333 -8.340 1.00 0.00 H new ATOM 609 N ASN A 45 2.224 -9.846 -7.181 1.00 0.00 N ATOM 610 CA ASN A 45 3.344 -10.099 -8.133 1.00 0.00 C ATOM 611 C ASN A 45 3.707 -8.800 -8.857 1.00 0.00 C ATOM 612 O ASN A 45 4.431 -8.806 -9.833 1.00 0.00 O ATOM 613 CB ASN A 45 2.913 -11.149 -9.159 1.00 0.00 C ATOM 614 CG ASN A 45 4.109 -12.028 -9.527 1.00 0.00 C ATOM 615 OD1 ASN A 45 4.923 -12.351 -8.684 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.255 -12.429 -10.761 1.00 0.00 N ATOM 0 H ASN A 45 2.494 -9.787 -6.199 1.00 0.00 H new ATOM 0 HA ASN A 45 4.212 -10.461 -7.582 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.110 -11.763 -8.751 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.520 -10.661 -10.051 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.051 -13.013 -11.017 1.00 0.00 H new ATOM 0 HD22 ASN A 45 3.573 -12.159 -11.469 1.00 0.00 H new ATOM 623 N GLY A 46 3.215 -7.689 -8.386 1.00 0.00 N ATOM 624 CA GLY A 46 3.536 -6.393 -9.049 1.00 0.00 C ATOM 625 C GLY A 46 2.343 -5.930 -9.888 1.00 0.00 C ATOM 626 O GLY A 46 2.387 -4.899 -10.529 1.00 0.00 O ATOM 0 H GLY A 46 2.605 -7.621 -7.571 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.778 -5.640 -8.299 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.416 -6.506 -9.683 1.00 0.00 H new ATOM 630 N THR A 47 1.275 -6.681 -9.894 1.00 0.00 N ATOM 631 CA THR A 47 0.084 -6.277 -10.696 1.00 0.00 C ATOM 632 C THR A 47 -0.845 -5.417 -9.835 1.00 0.00 C ATOM 633 O THR A 47 -2.029 -5.312 -10.095 1.00 0.00 O ATOM 634 CB THR A 47 -0.666 -7.529 -11.165 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.687 -8.485 -10.115 1.00 0.00 O ATOM 636 CG2 THR A 47 0.043 -8.124 -12.383 1.00 0.00 C ATOM 0 H THR A 47 1.175 -7.556 -9.379 1.00 0.00 H new ATOM 0 HA THR A 47 0.409 -5.703 -11.563 1.00 0.00 H new ATOM 0 HB THR A 47 -1.687 -7.262 -11.436 1.00 0.00 H new ATOM 0 HG1 THR A 47 0.147 -9.000 -10.125 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.491 -9.014 -12.716 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.061 -7.390 -13.188 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.064 -8.393 -12.114 1.00 0.00 H new ATOM 644 N LEU A 48 -0.321 -4.799 -8.810 1.00 0.00 N ATOM 645 CA LEU A 48 -1.173 -3.948 -7.930 1.00 0.00 C ATOM 646 C LEU A 48 -0.514 -2.575 -7.753 1.00 0.00 C ATOM 647 O LEU A 48 0.655 -2.475 -7.436 1.00 0.00 O ATOM 648 CB LEU A 48 -1.325 -4.626 -6.567 1.00 0.00 C ATOM 649 CG LEU A 48 -2.495 -4.000 -5.807 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.714 -4.919 -5.896 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.104 -3.817 -4.339 1.00 0.00 C ATOM 0 H LEU A 48 0.663 -4.847 -8.544 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.156 -3.819 -8.384 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.495 -5.695 -6.699 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.406 -4.518 -5.992 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.738 -3.032 -6.246 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.547 -4.472 -5.354 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.992 -5.054 -6.941 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.473 -5.887 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.936 -3.371 -3.794 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.863 -4.787 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.234 -3.163 -4.273 1.00 0.00 H new ATOM 663 N THR A 49 -1.255 -1.518 -7.959 1.00 0.00 N ATOM 664 CA THR A 49 -0.669 -0.155 -7.806 1.00 0.00 C ATOM 665 C THR A 49 -1.551 0.693 -6.889 1.00 0.00 C ATOM 666 O THR A 49 -2.218 0.189 -6.008 1.00 0.00 O ATOM 667 CB THR A 49 -0.575 0.515 -9.180 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.845 1.040 -9.537 1.00 0.00 O ATOM 669 CG2 THR A 49 -0.134 -0.512 -10.225 1.00 0.00 C ATOM 0 H THR A 49 -2.239 -1.540 -8.226 1.00 0.00 H new ATOM 0 HA THR A 49 0.325 -0.241 -7.368 1.00 0.00 H new ATOM 0 HB THR A 49 0.155 1.323 -9.139 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.829 1.327 -10.474 1.00 0.00 H new ATOM 0 HG21 THR A 49 -0.068 -0.032 -11.201 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.842 -0.914 -9.951 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.861 -1.323 -10.268 1.00 0.00 H new ATOM 677 N LEU A 50 -1.541 1.979 -7.093 1.00 0.00 N ATOM 678 CA LEU A 50 -2.364 2.892 -6.248 1.00 0.00 C ATOM 679 C LEU A 50 -3.133 3.861 -7.152 1.00 0.00 C ATOM 680 O LEU A 50 -2.557 4.546 -7.974 1.00 0.00 O ATOM 681 CB LEU A 50 -1.450 3.694 -5.321 1.00 0.00 C ATOM 682 CG LEU A 50 -2.271 4.761 -4.599 1.00 0.00 C ATOM 683 CD1 LEU A 50 -2.463 4.356 -3.138 1.00 0.00 C ATOM 684 CD2 LEU A 50 -1.538 6.101 -4.661 1.00 0.00 C ATOM 0 H LEU A 50 -0.992 2.443 -7.817 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.063 2.304 -5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.977 3.031 -4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.650 4.161 -5.896 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.243 4.856 -5.082 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.049 5.118 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.987 3.402 -3.091 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.490 4.260 -2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -2.125 6.861 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.565 6.006 -4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.401 6.393 -5.702 1.00 0.00 H new ATOM 696 N SER A 51 -4.428 3.922 -7.011 1.00 0.00 N ATOM 697 CA SER A 51 -5.228 4.842 -7.864 1.00 0.00 C ATOM 698 C SER A 51 -5.236 6.254 -7.266 1.00 0.00 C ATOM 699 O SER A 51 -5.433 7.224 -7.969 1.00 0.00 O ATOM 700 CB SER A 51 -6.662 4.323 -7.964 1.00 0.00 C ATOM 701 OG SER A 51 -6.841 3.678 -9.218 1.00 0.00 O ATOM 0 H SER A 51 -4.967 3.373 -6.341 1.00 0.00 H new ATOM 0 HA SER A 51 -4.779 4.883 -8.857 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.866 3.626 -7.151 1.00 0.00 H new ATOM 0 HB3 SER A 51 -7.368 5.148 -7.862 1.00 0.00 H new ATOM 0 HG SER A 51 -7.759 3.342 -9.285 1.00 0.00 H new ATOM 707 N HIS A 52 -5.026 6.387 -5.983 1.00 0.00 N ATOM 708 CA HIS A 52 -5.024 7.744 -5.382 1.00 0.00 C ATOM 709 C HIS A 52 -4.677 7.649 -3.891 1.00 0.00 C ATOM 710 O HIS A 52 -5.435 7.146 -3.082 1.00 0.00 O ATOM 711 CB HIS A 52 -6.400 8.411 -5.594 1.00 0.00 C ATOM 712 CG HIS A 52 -7.323 8.133 -4.437 1.00 0.00 C ATOM 713 ND1 HIS A 52 -8.056 6.961 -4.335 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.638 8.871 -3.324 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.768 7.028 -3.196 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.551 8.171 -2.542 1.00 0.00 N ATOM 0 H HIS A 52 -4.857 5.619 -5.333 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.269 8.361 -5.869 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.272 9.487 -5.710 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.848 8.042 -6.517 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.238 9.847 -3.091 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.435 6.251 -2.852 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -8.966 8.468 -1.659 1.00 0.00 H new ATOM 724 N PHE A 53 -3.523 8.125 -3.532 1.00 0.00 N ATOM 725 CA PHE A 53 -3.098 8.084 -2.110 1.00 0.00 C ATOM 726 C PHE A 53 -4.262 8.526 -1.220 1.00 0.00 C ATOM 727 O PHE A 53 -4.468 9.704 -0.998 1.00 0.00 O ATOM 728 CB PHE A 53 -1.927 9.048 -1.913 1.00 0.00 C ATOM 729 CG PHE A 53 -0.677 8.477 -2.537 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.454 8.621 -3.911 1.00 0.00 C ATOM 731 CD2 PHE A 53 0.262 7.808 -1.742 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.706 8.099 -4.491 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.424 7.284 -2.323 1.00 0.00 C ATOM 734 CZ PHE A 53 1.646 7.430 -3.698 1.00 0.00 C ATOM 0 H PHE A 53 -2.848 8.546 -4.170 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.797 7.070 -1.845 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.160 10.013 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.765 9.224 -0.850 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.179 9.136 -4.524 1.00 0.00 H new ATOM 0 HD2 PHE A 53 0.090 7.696 -0.682 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.877 8.212 -5.551 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.148 6.768 -1.711 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.542 7.027 -4.146 1.00 0.00 H new ATOM 744 N GLY A 54 -5.025 7.602 -0.709 1.00 0.00 N ATOM 745 CA GLY A 54 -6.172 7.987 0.163 1.00 0.00 C ATOM 746 C GLY A 54 -7.256 6.914 0.084 1.00 0.00 C ATOM 747 O GLY A 54 -7.149 5.965 -0.666 1.00 0.00 O ATOM 0 H GLY A 54 -4.906 6.600 -0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.836 8.104 1.193 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.575 8.950 -0.152 1.00 0.00 H new ATOM 751 N LYS A 55 -8.305 7.055 0.849 1.00 0.00 N ATOM 752 CA LYS A 55 -9.393 6.038 0.808 1.00 0.00 C ATOM 753 C LYS A 55 -10.286 6.309 -0.404 1.00 0.00 C ATOM 754 O LYS A 55 -10.231 7.364 -1.003 1.00 0.00 O ATOM 755 CB LYS A 55 -10.225 6.122 2.089 1.00 0.00 C ATOM 756 CG LYS A 55 -11.046 7.414 2.085 1.00 0.00 C ATOM 757 CD LYS A 55 -11.917 7.467 3.343 1.00 0.00 C ATOM 758 CE LYS A 55 -13.377 7.696 2.945 1.00 0.00 C ATOM 759 NZ LYS A 55 -14.177 6.486 3.282 1.00 0.00 N ATOM 0 H LYS A 55 -8.455 7.828 1.498 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.960 5.041 0.729 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.887 5.259 2.162 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.572 6.097 2.961 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.383 8.279 2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.672 7.457 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.823 6.536 3.902 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.578 8.269 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.776 8.566 3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.446 7.905 1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.170 6.640 3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.801 5.666 2.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.120 6.306 4.305 1.00 0.00 H new ATOM 773 N CYS A 56 -11.104 5.364 -0.776 1.00 0.00 N ATOM 774 CA CYS A 56 -11.990 5.572 -1.956 1.00 0.00 C ATOM 775 C CYS A 56 -13.401 5.927 -1.482 1.00 0.00 C ATOM 776 O CYS A 56 -13.586 7.041 -1.018 1.00 0.00 O ATOM 777 CB CYS A 56 -12.037 4.290 -2.789 1.00 0.00 C ATOM 778 SG CYS A 56 -10.453 4.064 -3.637 1.00 0.00 S ATOM 779 OXT CYS A 56 -14.272 5.081 -1.594 1.00 0.00 O ATOM 0 H CYS A 56 -11.198 4.459 -0.315 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.598 6.387 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -12.244 3.434 -2.147 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.847 4.346 -3.517 1.00 0.00 H new