USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 33 ASN : amide:sc= -3.82! C(o=-13!,f=-26!) USER MOD Set 1.2: A 36 ASN : amide:sc= -9.67! C(o=-13!,f=-28!) USER MOD Set 2.1: A 26 SER OG : rot -45:sc= -2.2! USER MOD Set 2.2: A 49 THR OG1 : rot -44:sc= 1.51! USER MOD Set 3.1: A 11 TYR OH : rot 180:sc= -0.0769 USER MOD Set 3.2: A 34 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0912) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -150:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.255 USER MOD Single : A 28 ASN : amide:sc= -1.02 X(o=-1,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -36:sc= -0.404! USER MOD Single : A 31 TYR OH : rot 116:sc= -9.74! USER MOD Single : A 39 ASN : amide:sc= 0.135 X(o=0.13,f=0) USER MOD Single : A 44 SER OG : rot 150:sc= -1.29 USER MOD Single : A 45 ASN : amide:sc= -0.213 X(o=-0.21,f=-0.65) USER MOD Single : A 47 THR OG1 : rot -43:sc= 0.319 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -11.2! C(o=-11!,f=-13!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 5.385 5.758 -1.992 1.00 0.00 N ATOM 70 CA VAL A 6 5.666 4.374 -2.468 1.00 0.00 C ATOM 71 C VAL A 6 5.179 4.236 -3.912 1.00 0.00 C ATOM 72 O VAL A 6 4.197 4.838 -4.304 1.00 0.00 O ATOM 73 CB VAL A 6 4.939 3.360 -1.582 1.00 0.00 C ATOM 74 CG1 VAL A 6 5.441 1.951 -1.901 1.00 0.00 C ATOM 75 CG2 VAL A 6 5.218 3.677 -0.111 1.00 0.00 C ATOM 0 HA VAL A 6 6.738 4.182 -2.419 1.00 0.00 H new ATOM 0 HB VAL A 6 3.867 3.416 -1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.923 1.229 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.245 1.724 -2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.513 1.895 -1.712 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.701 2.955 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.290 3.620 0.076 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.862 4.681 0.119 1.00 0.00 H new ATOM 85 N ASP A 7 5.855 3.456 -4.711 1.00 0.00 N ATOM 86 CA ASP A 7 5.427 3.294 -6.130 1.00 0.00 C ATOM 87 C ASP A 7 4.505 2.080 -6.258 1.00 0.00 C ATOM 88 O ASP A 7 4.649 1.100 -5.554 1.00 0.00 O ATOM 89 CB ASP A 7 6.659 3.090 -7.014 1.00 0.00 C ATOM 90 CG ASP A 7 6.366 3.607 -8.424 1.00 0.00 C ATOM 91 OD1 ASP A 7 6.363 4.814 -8.602 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.150 2.788 -9.301 1.00 0.00 O ATOM 0 H ASP A 7 6.684 2.925 -4.443 1.00 0.00 H new ATOM 0 HA ASP A 7 4.892 4.189 -6.447 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.514 3.618 -6.592 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.923 2.033 -7.050 1.00 0.00 H new ATOM 97 N CYS A 8 3.560 2.137 -7.157 1.00 0.00 N ATOM 98 CA CYS A 8 2.630 0.990 -7.339 1.00 0.00 C ATOM 99 C CYS A 8 2.502 0.675 -8.831 1.00 0.00 C ATOM 100 O CYS A 8 1.477 0.213 -9.293 1.00 0.00 O ATOM 101 CB CYS A 8 1.256 1.353 -6.771 1.00 0.00 C ATOM 102 SG CYS A 8 1.404 1.651 -4.993 1.00 0.00 S ATOM 0 H CYS A 8 3.393 2.932 -7.774 1.00 0.00 H new ATOM 0 HA CYS A 8 3.018 0.117 -6.815 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.867 2.241 -7.269 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.547 0.546 -6.958 1.00 0.00 H new ATOM 107 N SER A 9 3.535 0.926 -9.592 1.00 0.00 N ATOM 108 CA SER A 9 3.470 0.645 -11.055 1.00 0.00 C ATOM 109 C SER A 9 3.582 -0.860 -11.293 1.00 0.00 C ATOM 110 O SER A 9 3.136 -1.376 -12.299 1.00 0.00 O ATOM 111 CB SER A 9 4.618 1.362 -11.765 1.00 0.00 C ATOM 112 OG SER A 9 4.422 1.288 -13.171 1.00 0.00 O ATOM 0 H SER A 9 4.420 1.313 -9.263 1.00 0.00 H new ATOM 0 HA SER A 9 2.520 1.004 -11.450 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.663 2.404 -11.447 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.570 0.905 -11.495 1.00 0.00 H new ATOM 0 HG SER A 9 5.156 1.749 -13.628 1.00 0.00 H new ATOM 118 N GLU A 10 4.164 -1.567 -10.370 1.00 0.00 N ATOM 119 CA GLU A 10 4.297 -3.044 -10.530 1.00 0.00 C ATOM 120 C GLU A 10 3.074 -3.716 -9.905 1.00 0.00 C ATOM 121 O GLU A 10 3.090 -4.885 -9.572 1.00 0.00 O ATOM 122 CB GLU A 10 5.566 -3.525 -9.822 1.00 0.00 C ATOM 123 CG GLU A 10 6.786 -2.835 -10.436 1.00 0.00 C ATOM 124 CD GLU A 10 7.130 -1.588 -9.622 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.704 -1.513 -8.481 1.00 0.00 O ATOM 126 OE2 GLU A 10 7.814 -0.727 -10.152 1.00 0.00 O ATOM 0 H GLU A 10 4.556 -1.188 -9.508 1.00 0.00 H new ATOM 0 HA GLU A 10 4.362 -3.300 -11.588 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.507 -3.303 -8.757 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.660 -4.607 -9.917 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.635 -3.519 -10.450 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.580 -2.561 -11.471 1.00 0.00 H new ATOM 133 N TYR A 11 2.017 -2.972 -9.738 1.00 0.00 N ATOM 134 CA TYR A 11 0.789 -3.521 -9.133 1.00 0.00 C ATOM 135 C TYR A 11 -0.341 -3.441 -10.173 1.00 0.00 C ATOM 136 O TYR A 11 -0.225 -2.731 -11.154 1.00 0.00 O ATOM 137 CB TYR A 11 0.478 -2.681 -7.888 1.00 0.00 C ATOM 138 CG TYR A 11 1.557 -2.946 -6.861 1.00 0.00 C ATOM 139 CD1 TYR A 11 2.767 -2.244 -6.928 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.355 -3.895 -5.849 1.00 0.00 C ATOM 141 CE1 TYR A 11 3.774 -2.487 -5.986 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.366 -4.139 -4.905 1.00 0.00 C ATOM 143 CZ TYR A 11 3.572 -3.434 -4.975 1.00 0.00 C ATOM 144 OH TYR A 11 4.565 -3.674 -4.047 1.00 0.00 O ATOM 0 H TYR A 11 1.959 -1.989 -10.003 1.00 0.00 H new ATOM 0 HA TYR A 11 0.902 -4.564 -8.838 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.446 -1.621 -8.142 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.501 -2.942 -7.487 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.924 -1.514 -7.708 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.423 -4.438 -5.795 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.706 -1.944 -6.039 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.212 -4.871 -4.126 1.00 0.00 H new ATOM 0 HH TYR A 11 4.263 -4.359 -3.414 1.00 0.00 H new ATOM 154 N PRO A 12 -1.377 -4.202 -9.950 1.00 0.00 N ATOM 155 CA PRO A 12 -1.503 -5.053 -8.763 1.00 0.00 C ATOM 156 C PRO A 12 -0.751 -6.370 -8.952 1.00 0.00 C ATOM 157 O PRO A 12 -0.861 -7.027 -9.969 1.00 0.00 O ATOM 158 CB PRO A 12 -3.014 -5.275 -8.646 1.00 0.00 C ATOM 159 CG PRO A 12 -3.611 -5.015 -10.055 1.00 0.00 C ATOM 160 CD PRO A 12 -2.518 -4.301 -10.876 1.00 0.00 C ATOM 0 HA PRO A 12 -1.075 -4.607 -7.865 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.232 -6.290 -8.314 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.449 -4.599 -7.910 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.902 -5.952 -10.531 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.508 -4.400 -9.987 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.257 -4.868 -11.770 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.848 -3.317 -11.208 1.00 0.00 H new ATOM 168 N LYS A 13 0.017 -6.752 -7.970 1.00 0.00 N ATOM 169 CA LYS A 13 0.796 -8.017 -8.066 1.00 0.00 C ATOM 170 C LYS A 13 -0.114 -9.208 -7.749 1.00 0.00 C ATOM 171 O LYS A 13 -0.966 -9.117 -6.886 1.00 0.00 O ATOM 172 CB LYS A 13 1.935 -7.973 -7.048 1.00 0.00 C ATOM 173 CG LYS A 13 3.275 -7.878 -7.775 1.00 0.00 C ATOM 174 CD LYS A 13 4.390 -8.362 -6.848 1.00 0.00 C ATOM 175 CE LYS A 13 5.749 -8.119 -7.509 1.00 0.00 C ATOM 176 NZ LYS A 13 6.829 -8.292 -6.498 1.00 0.00 N ATOM 0 H LYS A 13 0.139 -6.237 -7.098 1.00 0.00 H new ATOM 0 HA LYS A 13 1.196 -8.126 -9.074 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.809 -7.117 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.912 -8.866 -6.424 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.253 -8.482 -8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.463 -6.849 -8.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.339 -7.836 -5.895 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.263 -9.423 -6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.894 -8.816 -8.335 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.787 -7.114 -7.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.753 -8.127 -6.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.693 -7.611 -5.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.796 -9.259 -6.117 1.00 0.00 H new ATOM 190 N PRO A 14 0.100 -10.296 -8.448 1.00 0.00 N ATOM 191 CA PRO A 14 -0.684 -11.531 -8.255 1.00 0.00 C ATOM 192 C PRO A 14 -0.164 -12.305 -7.041 1.00 0.00 C ATOM 193 O PRO A 14 -0.479 -13.461 -6.841 1.00 0.00 O ATOM 194 CB PRO A 14 -0.443 -12.313 -9.546 1.00 0.00 C ATOM 195 CG PRO A 14 0.881 -11.775 -10.141 1.00 0.00 C ATOM 196 CD PRO A 14 1.122 -10.392 -9.515 1.00 0.00 C ATOM 0 HA PRO A 14 -1.742 -11.346 -8.068 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.373 -13.382 -9.345 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.268 -12.173 -10.245 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.707 -12.450 -9.917 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.815 -11.701 -11.226 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.130 -10.308 -9.110 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.007 -9.596 -10.250 1.00 0.00 H new ATOM 204 N ALA A 15 0.633 -11.668 -6.234 1.00 0.00 N ATOM 205 CA ALA A 15 1.188 -12.342 -5.027 1.00 0.00 C ATOM 206 C ALA A 15 1.902 -11.299 -4.164 1.00 0.00 C ATOM 207 O ALA A 15 2.499 -10.370 -4.669 1.00 0.00 O ATOM 208 CB ALA A 15 2.185 -13.420 -5.457 1.00 0.00 C ATOM 0 H ALA A 15 0.928 -10.699 -6.359 1.00 0.00 H new ATOM 0 HA ALA A 15 0.383 -12.806 -4.457 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.591 -13.913 -4.574 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.679 -14.155 -6.083 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.997 -12.961 -6.021 1.00 0.00 H new ATOM 214 N CYS A 16 1.841 -11.435 -2.868 1.00 0.00 N ATOM 215 CA CYS A 16 2.512 -10.438 -1.990 1.00 0.00 C ATOM 216 C CYS A 16 3.303 -11.157 -0.896 1.00 0.00 C ATOM 217 O CYS A 16 2.893 -12.184 -0.394 1.00 0.00 O ATOM 218 CB CYS A 16 1.453 -9.545 -1.345 1.00 0.00 C ATOM 219 SG CYS A 16 0.499 -8.713 -2.637 1.00 0.00 S ATOM 0 H CYS A 16 1.358 -12.190 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 16 3.195 -9.833 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.792 -10.142 -0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.928 -8.808 -0.697 1.00 0.00 H new ATOM 224 N THR A 17 4.432 -10.622 -0.519 1.00 0.00 N ATOM 225 CA THR A 17 5.240 -11.273 0.548 1.00 0.00 C ATOM 226 C THR A 17 4.380 -11.428 1.798 1.00 0.00 C ATOM 227 O THR A 17 3.182 -11.231 1.768 1.00 0.00 O ATOM 228 CB THR A 17 6.451 -10.403 0.884 1.00 0.00 C ATOM 229 OG1 THR A 17 6.005 -9.145 1.370 1.00 0.00 O ATOM 230 CG2 THR A 17 7.301 -10.197 -0.367 1.00 0.00 C ATOM 0 H THR A 17 4.828 -9.764 -0.903 1.00 0.00 H new ATOM 0 HA THR A 17 5.579 -12.249 0.200 1.00 0.00 H new ATOM 0 HB THR A 17 7.052 -10.897 1.647 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.663 -8.455 1.143 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.163 -9.576 -0.123 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.643 -11.163 -0.738 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.705 -9.704 -1.135 1.00 0.00 H new ATOM 238 N LEU A 18 4.979 -11.772 2.902 1.00 0.00 N ATOM 239 CA LEU A 18 4.187 -11.928 4.148 1.00 0.00 C ATOM 240 C LEU A 18 4.779 -11.048 5.250 1.00 0.00 C ATOM 241 O LEU A 18 4.134 -10.777 6.244 1.00 0.00 O ATOM 242 CB LEU A 18 4.208 -13.391 4.592 1.00 0.00 C ATOM 243 CG LEU A 18 5.637 -13.800 4.950 1.00 0.00 C ATOM 244 CD1 LEU A 18 5.787 -13.859 6.471 1.00 0.00 C ATOM 245 CD2 LEU A 18 5.932 -15.179 4.356 1.00 0.00 C ATOM 0 H LEU A 18 5.979 -11.951 2.994 1.00 0.00 H new ATOM 0 HA LEU A 18 3.158 -11.623 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.553 -13.529 5.452 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.826 -14.029 3.795 1.00 0.00 H new ATOM 0 HG LEU A 18 6.337 -13.069 4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.806 -14.151 6.725 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.574 -12.878 6.896 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.088 -14.590 6.877 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.950 -15.474 4.609 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.231 -15.908 4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.825 -15.139 3.272 1.00 0.00 H new ATOM 257 N GLU A 19 5.992 -10.587 5.092 1.00 0.00 N ATOM 258 CA GLU A 19 6.579 -9.724 6.139 1.00 0.00 C ATOM 259 C GLU A 19 5.578 -8.619 6.441 1.00 0.00 C ATOM 260 O GLU A 19 4.996 -8.025 5.553 1.00 0.00 O ATOM 261 CB GLU A 19 7.919 -9.148 5.664 1.00 0.00 C ATOM 262 CG GLU A 19 7.713 -8.120 4.548 1.00 0.00 C ATOM 263 CD GLU A 19 8.401 -8.609 3.272 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.250 -9.776 2.950 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.068 -7.807 2.639 1.00 0.00 O ATOM 0 H GLU A 19 6.591 -10.773 4.288 1.00 0.00 H new ATOM 0 HA GLU A 19 6.780 -10.297 7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.435 -8.680 6.503 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.559 -9.955 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.648 -7.973 4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.122 -7.155 4.848 1.00 0.00 H new ATOM 272 N TYR A 20 5.328 -8.375 7.685 1.00 0.00 N ATOM 273 CA TYR A 20 4.315 -7.342 8.034 1.00 0.00 C ATOM 274 C TYR A 20 4.935 -5.954 8.088 1.00 0.00 C ATOM 275 O TYR A 20 5.888 -5.685 8.793 1.00 0.00 O ATOM 276 CB TYR A 20 3.654 -7.672 9.369 1.00 0.00 C ATOM 277 CG TYR A 20 2.384 -6.859 9.538 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.503 -6.670 8.456 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.083 -6.298 10.785 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.327 -5.918 8.629 1.00 0.00 C ATOM 281 CE2 TYR A 20 0.911 -5.551 10.956 1.00 0.00 C ATOM 282 CZ TYR A 20 0.035 -5.361 9.879 1.00 0.00 C ATOM 283 OH TYR A 20 -1.117 -4.624 10.051 1.00 0.00 O ATOM 0 H TYR A 20 5.774 -8.839 8.476 1.00 0.00 H new ATOM 0 HA TYR A 20 3.556 -7.344 7.251 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.423 -8.736 9.416 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.343 -7.459 10.187 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.730 -7.103 7.493 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.756 -6.442 11.617 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.349 -5.771 7.799 1.00 0.00 H new ATOM 0 HE2 TYR A 20 0.682 -5.121 11.920 1.00 0.00 H new ATOM 0 HH TYR A 20 -1.169 -4.310 10.978 1.00 0.00 H new ATOM 293 N ARG A 21 4.349 -5.081 7.340 1.00 0.00 N ATOM 294 CA ARG A 21 4.786 -3.662 7.270 1.00 0.00 C ATOM 295 C ARG A 21 3.592 -2.901 6.705 1.00 0.00 C ATOM 296 O ARG A 21 3.603 -2.500 5.561 1.00 0.00 O ATOM 297 CB ARG A 21 5.991 -3.528 6.338 1.00 0.00 C ATOM 298 CG ARG A 21 7.275 -3.682 7.151 1.00 0.00 C ATOM 299 CD ARG A 21 8.293 -2.629 6.707 1.00 0.00 C ATOM 300 NE ARG A 21 9.631 -2.960 7.272 1.00 0.00 N ATOM 301 CZ ARG A 21 10.055 -2.351 8.346 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.266 -2.222 9.376 1.00 0.00 N ATOM 303 NH2 ARG A 21 11.269 -1.874 8.389 1.00 0.00 N ATOM 0 H ARG A 21 3.549 -5.297 6.746 1.00 0.00 H new ATOM 0 HA ARG A 21 5.088 -3.278 8.244 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.948 -4.287 5.557 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.975 -2.558 5.841 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.060 -3.569 8.214 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.687 -4.682 7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.345 -2.594 5.619 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.979 -1.641 7.043 1.00 0.00 H new ATOM 0 HE ARG A 21 10.216 -3.663 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.318 -2.597 9.342 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.597 -1.746 10.215 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.886 -1.977 7.584 1.00 0.00 H new ATOM 0 HH22 ARG A 21 11.601 -1.398 9.228 1.00 0.00 H new ATOM 317 N PRO A 22 2.576 -2.798 7.529 1.00 0.00 N ATOM 318 CA PRO A 22 1.274 -2.187 7.169 1.00 0.00 C ATOM 319 C PRO A 22 1.341 -0.721 6.807 1.00 0.00 C ATOM 320 O PRO A 22 1.872 0.076 7.526 1.00 0.00 O ATOM 321 CB PRO A 22 0.425 -2.365 8.439 1.00 0.00 C ATOM 322 CG PRO A 22 1.417 -2.609 9.592 1.00 0.00 C ATOM 323 CD PRO A 22 2.658 -3.234 8.943 1.00 0.00 C ATOM 0 HA PRO A 22 0.874 -2.664 6.274 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.181 -1.479 8.629 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.262 -3.205 8.333 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.667 -1.676 10.098 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.990 -3.274 10.342 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.576 -2.885 9.417 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.649 -4.321 9.028 1.00 0.00 H new ATOM 331 N LEU A 23 0.748 -0.353 5.710 1.00 0.00 N ATOM 332 CA LEU A 23 0.712 1.074 5.345 1.00 0.00 C ATOM 333 C LEU A 23 -0.757 1.509 5.486 1.00 0.00 C ATOM 334 O LEU A 23 -1.632 0.673 5.497 1.00 0.00 O ATOM 335 CB LEU A 23 1.224 1.204 3.914 1.00 0.00 C ATOM 336 CG LEU A 23 2.692 0.788 3.897 1.00 0.00 C ATOM 337 CD1 LEU A 23 2.817 -0.606 3.301 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.500 1.761 3.055 1.00 0.00 C ATOM 0 H LEU A 23 0.288 -0.984 5.054 1.00 0.00 H new ATOM 0 HA LEU A 23 1.338 1.706 5.975 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.642 0.573 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.115 2.230 3.562 1.00 0.00 H new ATOM 0 HG LEU A 23 3.072 0.792 4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.865 -0.904 3.289 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.246 -1.312 3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.429 -0.602 2.282 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.546 1.455 3.049 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.117 1.764 2.034 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.417 2.763 3.476 1.00 0.00 H new ATOM 350 N CYS A 24 -1.064 2.774 5.619 1.00 0.00 N ATOM 351 CA CYS A 24 -2.512 3.148 5.769 1.00 0.00 C ATOM 352 C CYS A 24 -2.935 4.078 4.631 1.00 0.00 C ATOM 353 O CYS A 24 -2.177 4.908 4.185 1.00 0.00 O ATOM 354 CB CYS A 24 -2.754 3.820 7.119 1.00 0.00 C ATOM 355 SG CYS A 24 -4.403 3.366 7.708 1.00 0.00 S ATOM 0 H CYS A 24 -0.400 3.548 5.631 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.113 2.240 5.724 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.997 3.507 7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.673 4.903 7.022 1.00 0.00 H new ATOM 360 N GLY A 25 -4.133 3.902 4.125 1.00 0.00 N ATOM 361 CA GLY A 25 -4.605 4.724 2.969 1.00 0.00 C ATOM 362 C GLY A 25 -5.544 5.859 3.345 1.00 0.00 C ATOM 363 O GLY A 25 -6.161 5.881 4.391 1.00 0.00 O ATOM 0 H GLY A 25 -4.808 3.218 4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.737 5.141 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.111 4.071 2.258 1.00 0.00 H new ATOM 367 N SER A 26 -5.618 6.821 2.458 1.00 0.00 N ATOM 368 CA SER A 26 -6.474 8.023 2.669 1.00 0.00 C ATOM 369 C SER A 26 -7.927 7.595 2.884 1.00 0.00 C ATOM 370 O SER A 26 -8.734 8.346 3.397 1.00 0.00 O ATOM 371 CB SER A 26 -6.368 8.934 1.436 1.00 0.00 C ATOM 372 OG SER A 26 -5.251 8.535 0.661 1.00 0.00 O ATOM 0 H SER A 26 -5.107 6.820 1.575 1.00 0.00 H new ATOM 0 HA SER A 26 -6.137 8.565 3.552 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.280 8.871 0.842 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.260 9.974 1.745 1.00 0.00 H new ATOM 0 HG SER A 26 -4.482 8.383 1.249 1.00 0.00 H new ATOM 378 N ASP A 27 -8.267 6.391 2.512 1.00 0.00 N ATOM 379 CA ASP A 27 -9.668 5.920 2.714 1.00 0.00 C ATOM 380 C ASP A 27 -9.780 5.266 4.093 1.00 0.00 C ATOM 381 O ASP A 27 -10.668 4.477 4.349 1.00 0.00 O ATOM 382 CB ASP A 27 -10.036 4.903 1.631 1.00 0.00 C ATOM 383 CG ASP A 27 -8.862 3.949 1.396 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.082 3.761 2.316 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.766 3.420 0.302 1.00 0.00 O ATOM 0 H ASP A 27 -7.638 5.715 2.078 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.351 6.767 2.651 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.919 4.340 1.933 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.288 5.419 0.705 1.00 0.00 H new ATOM 390 N ASN A 28 -8.883 5.595 4.981 1.00 0.00 N ATOM 391 CA ASN A 28 -8.918 5.007 6.348 1.00 0.00 C ATOM 392 C ASN A 28 -8.845 3.485 6.260 1.00 0.00 C ATOM 393 O ASN A 28 -9.148 2.785 7.207 1.00 0.00 O ATOM 394 CB ASN A 28 -10.210 5.415 7.055 1.00 0.00 C ATOM 395 CG ASN A 28 -10.248 4.790 8.450 1.00 0.00 C ATOM 396 OD1 ASN A 28 -11.167 4.066 8.780 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.281 5.038 9.291 1.00 0.00 N ATOM 0 H ASN A 28 -8.121 6.252 4.816 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.064 5.377 6.915 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.269 6.501 7.130 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.073 5.088 6.475 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.297 4.625 10.223 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.509 5.645 9.016 1.00 0.00 H new ATOM 404 N LYS A 29 -8.434 2.965 5.141 1.00 0.00 N ATOM 405 CA LYS A 29 -8.328 1.499 5.008 1.00 0.00 C ATOM 406 C LYS A 29 -6.875 1.097 5.214 1.00 0.00 C ATOM 407 O LYS A 29 -5.990 1.533 4.505 1.00 0.00 O ATOM 408 CB LYS A 29 -8.778 1.079 3.619 1.00 0.00 C ATOM 409 CG LYS A 29 -8.881 -0.438 3.577 1.00 0.00 C ATOM 410 CD LYS A 29 -9.510 -0.880 2.254 1.00 0.00 C ATOM 411 CE LYS A 29 -11.004 -0.553 2.262 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.457 -0.270 0.871 1.00 0.00 N ATOM 0 H LYS A 29 -8.167 3.498 4.313 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.960 1.011 5.750 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.742 1.530 3.382 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.069 1.430 2.870 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.891 -0.882 3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.483 -0.794 4.413 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.021 -0.375 1.421 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.362 -1.950 2.109 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.568 -1.388 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.195 0.309 2.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.473 -0.047 0.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.927 0.540 0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.288 -1.105 0.274 1.00 0.00 H new ATOM 426 N THR A 30 -6.622 0.280 6.184 1.00 0.00 N ATOM 427 CA THR A 30 -5.221 -0.143 6.449 1.00 0.00 C ATOM 428 C THR A 30 -4.861 -1.317 5.547 1.00 0.00 C ATOM 429 O THR A 30 -5.534 -2.329 5.526 1.00 0.00 O ATOM 430 CB THR A 30 -5.074 -0.570 7.915 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.251 0.563 8.755 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.681 -1.170 8.154 1.00 0.00 C ATOM 0 H THR A 30 -7.323 -0.117 6.810 1.00 0.00 H new ATOM 0 HA THR A 30 -4.553 0.694 6.246 1.00 0.00 H new ATOM 0 HB THR A 30 -5.829 -1.322 8.145 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.866 1.354 8.323 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.588 -1.469 9.198 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.545 -2.041 7.513 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.919 -0.426 7.921 1.00 0.00 H new ATOM 440 N TYR A 31 -3.789 -1.202 4.820 1.00 0.00 N ATOM 441 CA TYR A 31 -3.374 -2.323 3.945 1.00 0.00 C ATOM 442 C TYR A 31 -2.314 -3.141 4.699 1.00 0.00 C ATOM 443 O TYR A 31 -1.448 -2.595 5.358 1.00 0.00 O ATOM 444 CB TYR A 31 -2.824 -1.806 2.610 1.00 0.00 C ATOM 445 CG TYR A 31 -2.788 -0.297 2.556 1.00 0.00 C ATOM 446 CD1 TYR A 31 -1.647 0.325 2.974 1.00 0.00 C ATOM 447 CD2 TYR A 31 -3.845 0.464 2.012 1.00 0.00 C ATOM 448 CE1 TYR A 31 -1.527 1.715 2.875 1.00 0.00 C ATOM 449 CE2 TYR A 31 -3.719 1.850 1.894 1.00 0.00 C ATOM 450 CZ TYR A 31 -2.555 2.474 2.332 1.00 0.00 C ATOM 451 OH TYR A 31 -2.388 3.826 2.181 1.00 0.00 O ATOM 0 H TYR A 31 -3.184 -0.381 4.795 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.233 -2.951 3.709 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.818 -2.198 2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.441 -2.183 1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -0.835 -0.258 3.382 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.751 -0.025 1.687 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.628 2.202 3.224 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.520 2.434 1.465 1.00 0.00 H new ATOM 0 HH TYR A 31 -2.417 4.055 1.229 1.00 0.00 H new ATOM 461 N GLY A 32 -2.409 -4.449 4.648 1.00 0.00 N ATOM 462 CA GLY A 32 -1.460 -5.315 5.403 1.00 0.00 C ATOM 463 C GLY A 32 -0.028 -4.792 5.310 1.00 0.00 C ATOM 464 O GLY A 32 0.712 -4.828 6.274 1.00 0.00 O ATOM 0 H GLY A 32 -3.112 -4.954 4.109 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.763 -5.363 6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.503 -6.331 5.011 1.00 0.00 H new ATOM 468 N ASN A 33 0.390 -4.330 4.171 1.00 0.00 N ATOM 469 CA ASN A 33 1.782 -3.845 4.062 1.00 0.00 C ATOM 470 C ASN A 33 1.996 -3.151 2.727 1.00 0.00 C ATOM 471 O ASN A 33 1.083 -2.602 2.146 1.00 0.00 O ATOM 472 CB ASN A 33 2.731 -5.042 4.185 1.00 0.00 C ATOM 473 CG ASN A 33 2.525 -5.976 2.988 1.00 0.00 C ATOM 474 OD1 ASN A 33 2.163 -5.539 1.916 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.739 -7.254 3.121 1.00 0.00 N ATOM 0 H ASN A 33 -0.168 -4.268 3.319 1.00 0.00 H new ATOM 0 HA ASN A 33 1.982 -3.128 4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.765 -4.699 4.220 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.541 -5.577 5.115 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.602 -7.879 2.327 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.044 -7.629 4.019 1.00 0.00 H new ATOM 482 N LYS A 34 3.210 -3.140 2.256 1.00 0.00 N ATOM 483 CA LYS A 34 3.496 -2.448 0.980 1.00 0.00 C ATOM 484 C LYS A 34 2.650 -3.054 -0.147 1.00 0.00 C ATOM 485 O LYS A 34 1.968 -2.349 -0.853 1.00 0.00 O ATOM 486 CB LYS A 34 4.991 -2.558 0.660 1.00 0.00 C ATOM 487 CG LYS A 34 5.301 -3.898 -0.014 1.00 0.00 C ATOM 488 CD LYS A 34 6.798 -3.973 -0.324 1.00 0.00 C ATOM 489 CE LYS A 34 7.020 -3.789 -1.828 1.00 0.00 C ATOM 490 NZ LYS A 34 6.927 -2.344 -2.178 1.00 0.00 N ATOM 0 H LYS A 34 4.014 -3.581 2.703 1.00 0.00 H new ATOM 0 HA LYS A 34 3.236 -1.393 1.071 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.290 -1.738 0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.573 -2.463 1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.011 -4.722 0.638 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.722 -3.999 -0.932 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.334 -3.202 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.199 -4.934 -0.002 1.00 0.00 H new ATOM 0 HE2 LYS A 34 7.998 -4.179 -2.111 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.276 -4.357 -2.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.178 -2.212 -3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.955 -2.010 -2.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.583 -1.800 -1.582 1.00 0.00 H new ATOM 504 N CYS A 35 2.681 -4.349 -0.326 1.00 0.00 N ATOM 505 CA CYS A 35 1.866 -4.959 -1.407 1.00 0.00 C ATOM 506 C CYS A 35 0.385 -4.730 -1.108 1.00 0.00 C ATOM 507 O CYS A 35 -0.330 -4.137 -1.890 1.00 0.00 O ATOM 508 CB CYS A 35 2.150 -6.459 -1.487 1.00 0.00 C ATOM 509 SG CYS A 35 1.606 -7.088 -3.094 1.00 0.00 S ATOM 0 H CYS A 35 3.233 -5.004 0.228 1.00 0.00 H new ATOM 0 HA CYS A 35 2.123 -4.499 -2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.215 -6.646 -1.352 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.630 -6.982 -0.684 1.00 0.00 H new ATOM 514 N ASN A 36 -0.083 -5.182 0.026 1.00 0.00 N ATOM 515 CA ASN A 36 -1.517 -4.962 0.365 1.00 0.00 C ATOM 516 C ASN A 36 -1.836 -3.489 0.156 1.00 0.00 C ATOM 517 O ASN A 36 -2.976 -3.109 -0.030 1.00 0.00 O ATOM 518 CB ASN A 36 -1.795 -5.313 1.833 1.00 0.00 C ATOM 519 CG ASN A 36 -0.883 -6.460 2.285 1.00 0.00 C ATOM 520 OD1 ASN A 36 -0.303 -6.420 3.346 1.00 0.00 O ATOM 521 ND2 ASN A 36 -0.737 -7.490 1.515 1.00 0.00 N ATOM 0 H ASN A 36 0.460 -5.689 0.725 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.132 -5.598 -0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.630 -4.438 2.461 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.840 -5.600 1.954 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.136 -8.262 1.804 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.223 -7.530 0.619 1.00 0.00 H new ATOM 528 N PHE A 37 -0.839 -2.647 0.202 1.00 0.00 N ATOM 529 CA PHE A 37 -1.101 -1.201 0.023 1.00 0.00 C ATOM 530 C PHE A 37 -1.298 -0.876 -1.448 1.00 0.00 C ATOM 531 O PHE A 37 -2.360 -0.487 -1.883 1.00 0.00 O ATOM 532 CB PHE A 37 0.063 -0.358 0.568 1.00 0.00 C ATOM 533 CG PHE A 37 -0.141 1.056 0.113 1.00 0.00 C ATOM 534 CD1 PHE A 37 -1.432 1.545 0.084 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.925 1.859 -0.272 1.00 0.00 C ATOM 536 CE1 PHE A 37 -1.691 2.847 -0.322 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.684 3.178 -0.690 1.00 0.00 C ATOM 538 CZ PHE A 37 -0.633 3.675 -0.712 1.00 0.00 C ATOM 0 H PHE A 37 0.137 -2.901 0.355 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.007 -0.959 0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.094 -0.408 1.656 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.016 -0.742 0.204 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.251 0.906 0.381 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.933 1.472 -0.250 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.705 3.219 -0.337 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.506 3.809 -0.994 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.825 4.690 -1.028 1.00 0.00 H new ATOM 548 N CYS A 38 -0.271 -1.004 -2.202 1.00 0.00 N ATOM 549 CA CYS A 38 -0.362 -0.696 -3.647 1.00 0.00 C ATOM 550 C CYS A 38 -1.634 -1.327 -4.197 1.00 0.00 C ATOM 551 O CYS A 38 -2.193 -0.857 -5.160 1.00 0.00 O ATOM 552 CB CYS A 38 0.859 -1.254 -4.372 1.00 0.00 C ATOM 553 SG CYS A 38 2.211 -0.055 -4.274 1.00 0.00 S ATOM 0 H CYS A 38 0.647 -1.313 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.391 0.383 -3.800 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.163 -2.200 -3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.615 -1.460 -5.414 1.00 0.00 H new ATOM 558 N ASN A 39 -2.112 -2.373 -3.575 1.00 0.00 N ATOM 559 CA ASN A 39 -3.368 -3.005 -4.044 1.00 0.00 C ATOM 560 C ASN A 39 -4.516 -2.046 -3.729 1.00 0.00 C ATOM 561 O ASN A 39 -5.349 -1.761 -4.561 1.00 0.00 O ATOM 562 CB ASN A 39 -3.572 -4.324 -3.305 1.00 0.00 C ATOM 563 CG ASN A 39 -3.061 -5.469 -4.166 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.716 -5.882 -5.102 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.913 -6.002 -3.888 1.00 0.00 N ATOM 0 H ASN A 39 -1.682 -2.813 -2.762 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.328 -3.206 -5.115 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.042 -4.306 -2.353 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.629 -4.468 -3.079 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.557 -6.771 -4.456 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.366 -5.653 -3.101 1.00 0.00 H new ATOM 572 N ALA A 40 -4.544 -1.523 -2.536 1.00 0.00 N ATOM 573 CA ALA A 40 -5.606 -0.551 -2.166 1.00 0.00 C ATOM 574 C ALA A 40 -5.494 0.654 -3.099 1.00 0.00 C ATOM 575 O ALA A 40 -6.417 1.426 -3.263 1.00 0.00 O ATOM 576 CB ALA A 40 -5.386 -0.096 -0.716 1.00 0.00 C ATOM 0 H ALA A 40 -3.872 -1.729 -1.797 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.592 -1.007 -2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.161 0.618 -0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.432 -0.960 -0.053 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.408 0.378 -0.628 1.00 0.00 H new ATOM 582 N VAL A 41 -4.349 0.815 -3.704 1.00 0.00 N ATOM 583 CA VAL A 41 -4.127 1.960 -4.627 1.00 0.00 C ATOM 584 C VAL A 41 -4.496 1.563 -6.056 1.00 0.00 C ATOM 585 O VAL A 41 -4.899 2.384 -6.854 1.00 0.00 O ATOM 586 CB VAL A 41 -2.650 2.333 -4.578 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.335 3.345 -5.682 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.338 2.929 -3.206 1.00 0.00 C ATOM 0 H VAL A 41 -3.548 0.192 -3.595 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.748 2.803 -4.324 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.036 1.447 -4.737 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.278 3.609 -5.643 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.564 2.907 -6.653 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.938 4.241 -5.537 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.283 3.200 -3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.949 3.818 -3.048 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.559 2.195 -2.431 1.00 0.00 H new ATOM 598 N VAL A 42 -4.348 0.315 -6.387 1.00 0.00 N ATOM 599 CA VAL A 42 -4.676 -0.131 -7.768 1.00 0.00 C ATOM 600 C VAL A 42 -6.175 -0.409 -7.867 1.00 0.00 C ATOM 601 O VAL A 42 -6.742 -0.435 -8.942 1.00 0.00 O ATOM 602 CB VAL A 42 -3.891 -1.407 -8.092 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.430 -1.232 -7.684 1.00 0.00 C ATOM 604 CG2 VAL A 42 -4.483 -2.583 -7.324 1.00 0.00 C ATOM 0 H VAL A 42 -4.014 -0.418 -5.761 1.00 0.00 H new ATOM 0 HA VAL A 42 -4.405 0.649 -8.480 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.952 -1.598 -9.163 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.876 -2.142 -7.916 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.997 -0.394 -8.231 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.372 -1.035 -6.613 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.923 -3.489 -7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.425 -2.385 -6.254 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -5.526 -2.718 -7.612 1.00 0.00 H new ATOM 614 N GLU A 43 -6.826 -0.606 -6.754 1.00 0.00 N ATOM 615 CA GLU A 43 -8.286 -0.869 -6.786 1.00 0.00 C ATOM 616 C GLU A 43 -9.026 0.459 -6.643 1.00 0.00 C ATOM 617 O GLU A 43 -10.200 0.563 -6.933 1.00 0.00 O ATOM 618 CB GLU A 43 -8.669 -1.806 -5.638 1.00 0.00 C ATOM 619 CG GLU A 43 -9.728 -2.795 -6.122 1.00 0.00 C ATOM 620 CD GLU A 43 -11.092 -2.412 -5.546 1.00 0.00 C ATOM 621 OE1 GLU A 43 -11.244 -2.481 -4.337 1.00 0.00 O ATOM 622 OE2 GLU A 43 -11.963 -2.056 -6.324 1.00 0.00 O ATOM 0 H GLU A 43 -6.407 -0.596 -5.824 1.00 0.00 H new ATOM 0 HA GLU A 43 -8.558 -1.343 -7.729 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.789 -2.343 -5.283 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.052 -1.230 -4.796 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.769 -2.794 -7.211 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -9.463 -3.806 -5.814 1.00 0.00 H new ATOM 629 N SER A 44 -8.342 1.477 -6.193 1.00 0.00 N ATOM 630 CA SER A 44 -9.007 2.798 -6.030 1.00 0.00 C ATOM 631 C SER A 44 -8.659 3.699 -7.217 1.00 0.00 C ATOM 632 O SER A 44 -8.942 4.880 -7.216 1.00 0.00 O ATOM 633 CB SER A 44 -8.527 3.453 -4.733 1.00 0.00 C ATOM 634 OG SER A 44 -8.436 4.859 -4.924 1.00 0.00 O ATOM 0 H SER A 44 -7.356 1.450 -5.933 1.00 0.00 H new ATOM 0 HA SER A 44 -10.087 2.657 -5.989 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.218 3.228 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.556 3.050 -4.446 1.00 0.00 H new ATOM 0 HG SER A 44 -8.607 5.316 -4.074 1.00 0.00 H new ATOM 640 N ASN A 45 -8.037 3.153 -8.225 1.00 0.00 N ATOM 641 CA ASN A 45 -7.661 3.980 -9.405 1.00 0.00 C ATOM 642 C ASN A 45 -6.436 4.826 -9.049 1.00 0.00 C ATOM 643 O ASN A 45 -6.006 5.668 -9.812 1.00 0.00 O ATOM 644 CB ASN A 45 -8.821 4.902 -9.790 1.00 0.00 C ATOM 645 CG ASN A 45 -8.986 4.908 -11.312 1.00 0.00 C ATOM 646 OD1 ASN A 45 -8.938 3.870 -11.943 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.183 6.039 -11.932 1.00 0.00 N ATOM 0 H ASN A 45 -7.773 2.169 -8.282 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.432 3.327 -10.247 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.742 4.563 -9.315 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.630 5.913 -9.430 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.297 6.052 -12.946 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -9.223 6.910 -11.403 1.00 0.00 H new ATOM 654 N GLY A 46 -5.875 4.603 -7.893 1.00 0.00 N ATOM 655 CA GLY A 46 -4.678 5.382 -7.469 1.00 0.00 C ATOM 656 C GLY A 46 -5.112 6.752 -6.944 1.00 0.00 C ATOM 657 O GLY A 46 -4.295 7.604 -6.660 1.00 0.00 O ATOM 0 H GLY A 46 -6.197 3.909 -7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.136 4.840 -6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.995 5.504 -8.310 1.00 0.00 H new ATOM 661 N THR A 47 -6.390 6.965 -6.799 1.00 0.00 N ATOM 662 CA THR A 47 -6.870 8.273 -6.275 1.00 0.00 C ATOM 663 C THR A 47 -6.909 8.210 -4.745 1.00 0.00 C ATOM 664 O THR A 47 -7.432 9.089 -4.088 1.00 0.00 O ATOM 665 CB THR A 47 -8.273 8.556 -6.816 1.00 0.00 C ATOM 666 OG1 THR A 47 -8.616 9.909 -6.552 1.00 0.00 O ATOM 667 CG2 THR A 47 -9.283 7.629 -6.137 1.00 0.00 C ATOM 0 H THR A 47 -7.122 6.290 -7.021 1.00 0.00 H new ATOM 0 HA THR A 47 -6.198 9.070 -6.593 1.00 0.00 H new ATOM 0 HB THR A 47 -8.290 8.379 -7.891 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.338 10.145 -5.642 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.281 7.833 -6.524 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.019 6.591 -6.342 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.269 7.802 -5.061 1.00 0.00 H new ATOM 675 N LEU A 48 -6.362 7.169 -4.175 1.00 0.00 N ATOM 676 CA LEU A 48 -6.360 7.021 -2.706 1.00 0.00 C ATOM 677 C LEU A 48 -5.155 7.764 -2.129 1.00 0.00 C ATOM 678 O LEU A 48 -5.286 8.841 -1.590 1.00 0.00 O ATOM 679 CB LEU A 48 -6.301 5.511 -2.419 1.00 0.00 C ATOM 680 CG LEU A 48 -5.418 5.162 -1.219 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.290 4.524 -0.165 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.342 4.171 -1.670 1.00 0.00 C ATOM 0 H LEU A 48 -5.911 6.407 -4.681 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.249 7.447 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.311 5.142 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.925 4.994 -3.302 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.939 6.054 -0.816 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.682 4.266 0.702 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.070 5.224 0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.748 3.621 -0.569 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.706 3.914 -0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.817 3.268 -2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.736 4.624 -2.455 1.00 0.00 H new ATOM 694 N THR A 49 -4.000 7.165 -2.236 1.00 0.00 N ATOM 695 CA THR A 49 -2.735 7.743 -1.712 1.00 0.00 C ATOM 696 C THR A 49 -2.481 7.253 -0.297 1.00 0.00 C ATOM 697 O THR A 49 -3.365 7.185 0.529 1.00 0.00 O ATOM 698 CB THR A 49 -2.760 9.260 -1.690 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.445 9.717 -0.534 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.435 9.787 -2.939 1.00 0.00 C ATOM 0 H THR A 49 -3.881 6.258 -2.686 1.00 0.00 H new ATOM 0 HA THR A 49 -1.942 7.416 -2.384 1.00 0.00 H new ATOM 0 HB THR A 49 -1.735 9.631 -1.662 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.260 9.188 -0.406 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.448 10.877 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.886 9.451 -3.819 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.458 9.413 -2.985 1.00 0.00 H new ATOM 708 N LEU A 50 -1.258 6.942 -0.016 1.00 0.00 N ATOM 709 CA LEU A 50 -0.889 6.489 1.337 1.00 0.00 C ATOM 710 C LEU A 50 -0.940 7.716 2.255 1.00 0.00 C ATOM 711 O LEU A 50 -0.828 8.836 1.799 1.00 0.00 O ATOM 712 CB LEU A 50 0.538 5.938 1.271 1.00 0.00 C ATOM 713 CG LEU A 50 1.173 5.875 2.657 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.657 4.640 3.388 1.00 0.00 C ATOM 715 CD2 LEU A 50 2.686 5.776 2.481 1.00 0.00 C ATOM 0 H LEU A 50 -0.485 6.984 -0.680 1.00 0.00 H new ATOM 0 HA LEU A 50 -1.560 5.716 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.525 4.942 0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.144 6.568 0.620 1.00 0.00 H new ATOM 0 HG LEU A 50 0.921 6.763 3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.107 4.589 4.379 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.427 4.701 3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.921 3.746 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.164 5.730 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.928 4.876 1.916 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.048 6.652 1.942 1.00 0.00 H new ATOM 727 N SER A 51 -1.089 7.533 3.531 1.00 0.00 N ATOM 728 CA SER A 51 -1.122 8.712 4.439 1.00 0.00 C ATOM 729 C SER A 51 0.056 8.608 5.407 1.00 0.00 C ATOM 730 O SER A 51 0.464 9.576 6.017 1.00 0.00 O ATOM 731 CB SER A 51 -2.431 8.744 5.236 1.00 0.00 C ATOM 732 OG SER A 51 -2.920 10.078 5.285 1.00 0.00 O ATOM 0 H SER A 51 -1.189 6.626 3.986 1.00 0.00 H new ATOM 0 HA SER A 51 -1.056 9.625 3.848 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.169 8.091 4.771 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.265 8.368 6.246 1.00 0.00 H new ATOM 0 HG SER A 51 -3.758 10.101 5.793 1.00 0.00 H new ATOM 738 N HIS A 52 0.601 7.430 5.546 1.00 0.00 N ATOM 739 CA HIS A 52 1.747 7.227 6.464 1.00 0.00 C ATOM 740 C HIS A 52 2.065 5.739 6.526 1.00 0.00 C ATOM 741 O HIS A 52 1.249 4.902 6.197 1.00 0.00 O ATOM 742 CB HIS A 52 1.375 7.699 7.867 1.00 0.00 C ATOM 743 CG HIS A 52 0.303 6.796 8.411 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.226 6.461 9.754 1.00 0.00 N ATOM 745 CD2 HIS A 52 -0.729 6.124 7.798 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.814 5.623 9.902 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.429 5.388 8.745 1.00 0.00 N ATOM 0 H HIS A 52 0.293 6.591 5.054 1.00 0.00 H new ATOM 0 HA HIS A 52 2.606 7.792 6.102 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.250 7.680 8.516 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.022 8.730 7.838 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.845 6.790 10.494 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -0.959 6.163 6.744 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.115 5.192 10.846 1.00 0.00 H new ATOM 755 N PHE A 53 3.235 5.405 6.962 1.00 0.00 N ATOM 756 CA PHE A 53 3.605 3.971 7.069 1.00 0.00 C ATOM 757 C PHE A 53 2.942 3.370 8.314 1.00 0.00 C ATOM 758 O PHE A 53 2.466 4.073 9.183 1.00 0.00 O ATOM 759 CB PHE A 53 5.125 3.841 7.174 1.00 0.00 C ATOM 760 CG PHE A 53 5.734 4.087 5.817 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.512 5.305 5.167 1.00 0.00 C ATOM 762 CD2 PHE A 53 6.517 3.099 5.206 1.00 0.00 C ATOM 763 CE1 PHE A 53 6.069 5.538 3.907 1.00 0.00 C ATOM 764 CE2 PHE A 53 7.076 3.332 3.943 1.00 0.00 C ATOM 765 CZ PHE A 53 6.851 4.552 3.294 1.00 0.00 C ATOM 0 H PHE A 53 3.958 6.063 7.252 1.00 0.00 H new ATOM 0 HA PHE A 53 3.263 3.436 6.183 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.515 4.557 7.897 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.394 2.847 7.533 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.909 6.067 5.639 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.689 2.159 5.708 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.896 6.479 3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.680 2.571 3.470 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.281 4.732 2.320 1.00 0.00 H new ATOM 775 N GLY A 54 2.908 2.072 8.394 1.00 0.00 N ATOM 776 CA GLY A 54 2.276 1.388 9.565 1.00 0.00 C ATOM 777 C GLY A 54 0.752 1.365 9.393 1.00 0.00 C ATOM 778 O GLY A 54 0.226 1.681 8.344 1.00 0.00 O ATOM 0 H GLY A 54 3.295 1.443 7.691 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.657 0.370 9.652 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.539 1.907 10.487 1.00 0.00 H new ATOM 782 N LYS A 55 0.046 1.012 10.431 1.00 0.00 N ATOM 783 CA LYS A 55 -1.421 0.979 10.385 1.00 0.00 C ATOM 784 C LYS A 55 -1.931 2.347 10.838 1.00 0.00 C ATOM 785 O LYS A 55 -1.174 3.172 11.305 1.00 0.00 O ATOM 786 CB LYS A 55 -1.863 -0.154 11.323 1.00 0.00 C ATOM 787 CG LYS A 55 -3.143 0.164 12.082 1.00 0.00 C ATOM 788 CD LYS A 55 -4.362 -0.330 11.297 1.00 0.00 C ATOM 789 CE LYS A 55 -5.284 -1.119 12.231 1.00 0.00 C ATOM 790 NZ LYS A 55 -6.111 -2.066 11.429 1.00 0.00 N ATOM 0 H LYS A 55 0.447 0.740 11.328 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.822 0.788 9.389 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.010 -1.063 10.740 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.065 -0.358 12.037 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -3.118 -0.308 13.064 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -3.219 1.239 12.247 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.899 0.516 10.868 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.043 -0.960 10.466 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.693 -1.667 12.965 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.928 -0.437 12.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.737 -2.602 12.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.685 -1.532 10.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.488 -2.725 10.919 1.00 0.00 H new ATOM 804 N CYS A 56 -3.197 2.589 10.716 1.00 0.00 N ATOM 805 CA CYS A 56 -3.749 3.906 11.150 1.00 0.00 C ATOM 806 C CYS A 56 -3.862 3.938 12.675 1.00 0.00 C ATOM 807 O CYS A 56 -4.203 2.915 13.246 1.00 0.00 O ATOM 808 CB CYS A 56 -5.133 4.115 10.533 1.00 0.00 C ATOM 809 SG CYS A 56 -4.950 4.891 8.909 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.606 4.984 13.246 1.00 0.00 O ATOM 0 H CYS A 56 -3.881 1.935 10.335 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.081 4.701 10.818 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.649 3.160 10.437 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.743 4.743 11.183 1.00 0.00 H new