USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 SER OG : rot -153:sc= 0.105 USER MOD Set 1.2: A 52 HIS : no HE2:sc= -3.3! C(o=-3.2!,f=-3.9!) USER MOD Set 2.1: A 44 SER OG : rot -130:sc= -0.104 USER MOD Set 2.2: A 47 THR OG1 : rot -88:sc= 1.21 USER MOD Set 3.1: A 26 SER OG : rot -147:sc= 0.517! USER MOD Set 3.2: A 49 THR OG1 : rot 180:sc= 0.954 USER MOD Set 4.1: A 11 TYR OH : rot -59:sc= -2.02! USER MOD Set 4.2: A 13 LYS NZ :NH3+ -166:sc= 0 (180deg=0) USER MOD Set 4.3: A 34 LYS NZ :NH3+ 149:sc= -0.0148 (180deg=-0.385) 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 :FLIP amide:sc= 0.973 F(o=-0.1,f=0.97) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 130:sc= -1.32 USER MOD Single : A 31 TYR OH : rot 0:sc= -4.32! USER MOD Single : A 33 ASN : amide:sc= -1.42 K(o=-1.4,f=-7.1!) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0.0078) USER MOD Single : A 39 ASN : amide:sc= -2.27 K(o=-2.3,f=-12!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 4.859 5.974 -3.478 1.00 0.00 N ATOM 41 CA VAL A 6 5.575 5.423 -2.290 1.00 0.00 C ATOM 42 C VAL A 6 6.644 4.434 -2.755 1.00 0.00 C ATOM 43 O VAL A 6 6.619 3.958 -3.873 1.00 0.00 O ATOM 44 CB VAL A 6 4.590 4.699 -1.365 1.00 0.00 C ATOM 45 CG1 VAL A 6 4.095 5.660 -0.284 1.00 0.00 C ATOM 46 CG2 VAL A 6 3.398 4.180 -2.176 1.00 0.00 C ATOM 0 HA VAL A 6 6.039 6.245 -1.745 1.00 0.00 H new ATOM 0 HB VAL A 6 5.097 3.857 -0.895 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.395 5.141 0.371 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.943 6.018 0.301 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.594 6.507 -0.752 1.00 0.00 H new ATOM 0 HG21 VAL A 6 2.702 3.667 -1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.891 5.018 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.751 3.486 -2.938 1.00 0.00 H new ATOM 56 N ASP A 7 7.583 4.123 -1.906 1.00 0.00 N ATOM 57 CA ASP A 7 8.655 3.167 -2.298 1.00 0.00 C ATOM 58 C ASP A 7 8.672 1.987 -1.321 1.00 0.00 C ATOM 59 O ASP A 7 8.596 2.159 -0.122 1.00 0.00 O ATOM 60 CB ASP A 7 10.006 3.881 -2.258 1.00 0.00 C ATOM 61 CG ASP A 7 10.905 3.339 -3.371 1.00 0.00 C ATOM 62 OD1 ASP A 7 10.397 3.110 -4.457 1.00 0.00 O ATOM 63 OD2 ASP A 7 12.085 3.162 -3.118 1.00 0.00 O ATOM 0 H ASP A 7 7.654 4.490 -0.957 1.00 0.00 H new ATOM 0 HA ASP A 7 8.465 2.798 -3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.865 4.955 -2.381 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.480 3.731 -1.288 1.00 0.00 H new ATOM 68 N CYS A 8 8.784 0.791 -1.832 1.00 0.00 N ATOM 69 CA CYS A 8 8.821 -0.406 -0.944 1.00 0.00 C ATOM 70 C CYS A 8 10.269 -0.649 -0.520 1.00 0.00 C ATOM 71 O CYS A 8 10.861 -1.658 -0.848 1.00 0.00 O ATOM 72 CB CYS A 8 8.297 -1.623 -1.707 1.00 0.00 C ATOM 73 SG CYS A 8 6.659 -1.248 -2.384 1.00 0.00 S ATOM 0 H CYS A 8 8.852 0.591 -2.830 1.00 0.00 H new ATOM 0 HA CYS A 8 8.197 -0.242 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.984 -1.885 -2.512 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.240 -2.486 -1.043 1.00 0.00 H new ATOM 78 N SER A 9 10.840 0.290 0.188 1.00 0.00 N ATOM 79 CA SER A 9 12.263 0.168 0.638 1.00 0.00 C ATOM 80 C SER A 9 12.633 -1.295 0.903 1.00 0.00 C ATOM 81 O SER A 9 13.556 -1.823 0.315 1.00 0.00 O ATOM 82 CB SER A 9 12.453 0.977 1.923 1.00 0.00 C ATOM 83 OG SER A 9 13.135 2.185 1.617 1.00 0.00 O ATOM 0 H SER A 9 10.375 1.150 0.479 1.00 0.00 H new ATOM 0 HA SER A 9 12.911 0.550 -0.151 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.486 1.196 2.376 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.022 0.398 2.651 1.00 0.00 H new ATOM 0 HG SER A 9 13.258 2.708 2.437 1.00 0.00 H new ATOM 89 N GLU A 10 11.934 -1.957 1.786 1.00 0.00 N ATOM 90 CA GLU A 10 12.273 -3.379 2.077 1.00 0.00 C ATOM 91 C GLU A 10 10.997 -4.182 2.327 1.00 0.00 C ATOM 92 O GLU A 10 10.659 -4.493 3.452 1.00 0.00 O ATOM 93 CB GLU A 10 13.164 -3.442 3.318 1.00 0.00 C ATOM 94 CG GLU A 10 12.481 -2.706 4.473 1.00 0.00 C ATOM 95 CD GLU A 10 12.750 -3.449 5.784 1.00 0.00 C ATOM 96 OE1 GLU A 10 12.700 -4.667 5.771 1.00 0.00 O ATOM 97 OE2 GLU A 10 13.002 -2.785 6.777 1.00 0.00 O ATOM 0 H GLU A 10 11.149 -1.578 2.315 1.00 0.00 H new ATOM 0 HA GLU A 10 12.799 -3.804 1.222 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.350 -4.480 3.593 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.133 -2.990 3.107 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.855 -1.684 4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.408 -2.642 4.293 1.00 0.00 H new ATOM 104 N TYR A 11 10.289 -4.531 1.287 1.00 0.00 N ATOM 105 CA TYR A 11 9.041 -5.325 1.466 1.00 0.00 C ATOM 106 C TYR A 11 9.256 -6.735 0.905 1.00 0.00 C ATOM 107 O TYR A 11 10.167 -6.960 0.133 1.00 0.00 O ATOM 108 CB TYR A 11 7.889 -4.648 0.723 1.00 0.00 C ATOM 109 CG TYR A 11 7.284 -3.579 1.601 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.903 -2.329 1.704 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.102 -3.835 2.308 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.344 -1.333 2.513 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.540 -2.839 3.117 1.00 0.00 C ATOM 114 CZ TYR A 11 6.161 -1.587 3.219 1.00 0.00 C ATOM 115 OH TYR A 11 5.607 -0.604 4.015 1.00 0.00 O ATOM 0 H TYR A 11 10.521 -4.300 0.321 1.00 0.00 H new ATOM 0 HA TYR A 11 8.796 -5.386 2.526 1.00 0.00 H new ATOM 0 HB2 TYR A 11 8.250 -4.209 -0.207 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.132 -5.385 0.455 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.814 -2.132 1.158 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.624 -4.800 2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.824 -0.369 2.593 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.629 -3.036 3.662 1.00 0.00 H new ATOM 0 HH TYR A 11 6.253 -0.337 4.702 1.00 0.00 H new ATOM 125 N PRO A 12 8.412 -7.646 1.317 1.00 0.00 N ATOM 126 CA PRO A 12 7.310 -7.361 2.254 1.00 0.00 C ATOM 127 C PRO A 12 7.838 -7.240 3.686 1.00 0.00 C ATOM 128 O PRO A 12 8.973 -7.568 3.972 1.00 0.00 O ATOM 129 CB PRO A 12 6.390 -8.575 2.105 1.00 0.00 C ATOM 130 CG PRO A 12 7.266 -9.721 1.543 1.00 0.00 C ATOM 131 CD PRO A 12 8.488 -9.055 0.880 1.00 0.00 C ATOM 0 HA PRO A 12 6.801 -6.420 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.956 -8.853 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.561 -8.354 1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.577 -10.397 2.339 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.709 -10.316 0.819 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.419 -9.522 1.201 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.447 -9.138 -0.206 1.00 0.00 H new ATOM 139 N LYS A 13 7.021 -6.767 4.588 1.00 0.00 N ATOM 140 CA LYS A 13 7.472 -6.618 5.999 1.00 0.00 C ATOM 141 C LYS A 13 6.816 -7.699 6.866 1.00 0.00 C ATOM 142 O LYS A 13 5.757 -8.197 6.538 1.00 0.00 O ATOM 143 CB LYS A 13 7.074 -5.232 6.510 1.00 0.00 C ATOM 144 CG LYS A 13 7.270 -4.207 5.392 1.00 0.00 C ATOM 145 CD LYS A 13 7.068 -2.796 5.946 1.00 0.00 C ATOM 146 CE LYS A 13 8.313 -1.950 5.661 1.00 0.00 C ATOM 147 NZ LYS A 13 8.259 -0.699 6.470 1.00 0.00 N ATOM 0 H LYS A 13 6.060 -6.477 4.407 1.00 0.00 H new ATOM 0 HA LYS A 13 8.555 -6.728 6.052 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.034 -5.237 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.679 -4.963 7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.270 -4.302 4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.563 -4.396 4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.191 -2.337 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.883 -2.839 7.019 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.213 -2.515 5.904 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.366 -1.708 4.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.964 -0.023 6.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.310 -0.280 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.466 -0.920 7.465 1.00 0.00 H new ATOM 161 N PRO A 14 7.476 -8.032 7.948 1.00 0.00 N ATOM 162 CA PRO A 14 6.991 -9.056 8.891 1.00 0.00 C ATOM 163 C PRO A 14 5.889 -8.489 9.789 1.00 0.00 C ATOM 164 O PRO A 14 5.332 -9.183 10.615 1.00 0.00 O ATOM 165 CB PRO A 14 8.237 -9.402 9.714 1.00 0.00 C ATOM 166 CG PRO A 14 9.187 -8.188 9.596 1.00 0.00 C ATOM 167 CD PRO A 14 8.761 -7.416 8.333 1.00 0.00 C ATOM 0 HA PRO A 14 6.556 -9.922 8.392 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.975 -9.591 10.755 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.714 -10.307 9.336 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.117 -7.554 10.480 1.00 0.00 H new ATOM 0 HG3 PRO A 14 10.224 -8.514 9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.647 -6.351 8.537 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.502 -7.511 7.539 1.00 0.00 H new ATOM 175 N ALA A 15 5.569 -7.233 9.635 1.00 0.00 N ATOM 176 CA ALA A 15 4.504 -6.630 10.484 1.00 0.00 C ATOM 177 C ALA A 15 4.220 -5.199 10.021 1.00 0.00 C ATOM 178 O ALA A 15 5.024 -4.581 9.350 1.00 0.00 O ATOM 179 CB ALA A 15 4.969 -6.608 11.942 1.00 0.00 C ATOM 0 H ALA A 15 5.998 -6.600 8.960 1.00 0.00 H new ATOM 0 HA ALA A 15 3.594 -7.224 10.397 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.191 -6.167 12.565 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.168 -7.626 12.276 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.880 -6.015 12.025 1.00 0.00 H new ATOM 185 N CYS A 16 3.083 -4.667 10.380 1.00 0.00 N ATOM 186 CA CYS A 16 2.746 -3.274 9.967 1.00 0.00 C ATOM 187 C CYS A 16 2.623 -2.401 11.217 1.00 0.00 C ATOM 188 O CYS A 16 3.056 -2.773 12.290 1.00 0.00 O ATOM 189 CB CYS A 16 1.416 -3.273 9.210 1.00 0.00 C ATOM 190 SG CYS A 16 1.615 -4.153 7.639 1.00 0.00 S ATOM 0 H CYS A 16 2.373 -5.137 10.941 1.00 0.00 H new ATOM 0 HA CYS A 16 3.529 -2.882 9.318 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.643 -3.751 9.811 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.090 -2.249 9.027 1.00 0.00 H new ATOM 195 N THR A 17 2.036 -1.242 11.091 1.00 0.00 N ATOM 196 CA THR A 17 1.889 -0.353 12.277 1.00 0.00 C ATOM 197 C THR A 17 0.422 0.051 12.432 1.00 0.00 C ATOM 198 O THR A 17 -0.406 -0.235 11.590 1.00 0.00 O ATOM 199 CB THR A 17 2.743 0.902 12.082 1.00 0.00 C ATOM 200 OG1 THR A 17 2.668 1.317 10.725 1.00 0.00 O ATOM 201 CG2 THR A 17 4.197 0.593 12.446 1.00 0.00 C ATOM 0 H THR A 17 1.653 -0.874 10.220 1.00 0.00 H new ATOM 0 HA THR A 17 2.218 -0.883 13.171 1.00 0.00 H new ATOM 0 HB THR A 17 2.372 1.699 12.726 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.213 2.122 10.598 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.805 1.487 12.307 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.252 0.275 13.487 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.571 -0.204 11.803 1.00 0.00 H new ATOM 209 N MET A 18 0.093 0.716 13.506 1.00 0.00 N ATOM 210 CA MET A 18 -1.321 1.141 13.715 1.00 0.00 C ATOM 211 C MET A 18 -1.655 2.294 12.765 1.00 0.00 C ATOM 212 O MET A 18 -2.768 2.779 12.731 1.00 0.00 O ATOM 213 CB MET A 18 -1.502 1.604 15.163 1.00 0.00 C ATOM 214 CG MET A 18 -0.786 2.940 15.363 1.00 0.00 C ATOM 215 SD MET A 18 -0.133 3.028 17.049 1.00 0.00 S ATOM 216 CE MET A 18 0.017 4.829 17.140 1.00 0.00 C ATOM 0 H MET A 18 0.741 0.983 14.247 1.00 0.00 H new ATOM 0 HA MET A 18 -1.987 0.302 13.514 1.00 0.00 H new ATOM 0 HB2 MET A 18 -2.562 1.709 15.393 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.100 0.857 15.848 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.025 3.042 14.642 1.00 0.00 H new ATOM 0 HG3 MET A 18 -1.476 3.765 15.185 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.410 5.113 18.116 1.00 0.00 H new ATOM 0 HE2 MET A 18 0.695 5.177 16.361 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.963 5.283 16.998 1.00 0.00 H new ATOM 226 N GLU A 19 -0.701 2.740 11.992 1.00 0.00 N ATOM 227 CA GLU A 19 -0.966 3.862 11.049 1.00 0.00 C ATOM 228 C GLU A 19 -2.284 3.616 10.310 1.00 0.00 C ATOM 229 O GLU A 19 -2.580 2.513 9.897 1.00 0.00 O ATOM 230 CB GLU A 19 0.177 3.955 10.036 1.00 0.00 C ATOM 231 CG GLU A 19 -0.013 5.198 9.165 1.00 0.00 C ATOM 232 CD GLU A 19 0.635 6.405 9.845 1.00 0.00 C ATOM 233 OE1 GLU A 19 0.658 6.431 11.063 1.00 0.00 O ATOM 234 OE2 GLU A 19 1.099 7.282 9.135 1.00 0.00 O ATOM 0 H GLU A 19 0.251 2.374 11.974 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.036 4.795 11.608 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.134 4.005 10.555 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.198 3.061 9.413 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.433 5.038 8.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.075 5.384 9.006 1.00 0.00 H new ATOM 241 N TYR A 20 -3.076 4.639 10.142 1.00 0.00 N ATOM 242 CA TYR A 20 -4.376 4.476 9.431 1.00 0.00 C ATOM 243 C TYR A 20 -4.333 5.242 8.113 1.00 0.00 C ATOM 244 O TYR A 20 -5.270 5.922 7.743 1.00 0.00 O ATOM 245 CB TYR A 20 -5.494 5.047 10.290 1.00 0.00 C ATOM 246 CG TYR A 20 -6.792 4.338 9.979 1.00 0.00 C ATOM 247 CD1 TYR A 20 -6.982 3.012 10.384 1.00 0.00 C ATOM 248 CD2 TYR A 20 -7.808 5.009 9.284 1.00 0.00 C ATOM 249 CE1 TYR A 20 -8.184 2.356 10.096 1.00 0.00 C ATOM 250 CE2 TYR A 20 -9.011 4.352 8.996 1.00 0.00 C ATOM 251 CZ TYR A 20 -9.199 3.026 9.402 1.00 0.00 C ATOM 252 OH TYR A 20 -10.385 2.379 9.118 1.00 0.00 O ATOM 0 H TYR A 20 -2.878 5.585 10.468 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.553 3.417 9.241 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.249 4.931 11.346 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.599 6.116 10.103 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.200 2.494 10.920 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -7.663 6.032 8.971 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.329 1.333 10.409 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.794 4.869 8.461 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.981 2.987 8.633 1.00 0.00 H new ATOM 262 N ARG A 21 -3.250 5.144 7.406 1.00 0.00 N ATOM 263 CA ARG A 21 -3.136 5.871 6.111 1.00 0.00 C ATOM 264 C ARG A 21 -3.900 5.096 5.029 1.00 0.00 C ATOM 265 O ARG A 21 -3.572 3.962 4.741 1.00 0.00 O ATOM 266 CB ARG A 21 -1.661 5.973 5.718 1.00 0.00 C ATOM 267 CG ARG A 21 -1.483 7.101 4.704 1.00 0.00 C ATOM 268 CD ARG A 21 -1.606 8.450 5.413 1.00 0.00 C ATOM 269 NE ARG A 21 -2.193 9.452 4.481 1.00 0.00 N ATOM 270 CZ ARG A 21 -2.502 10.643 4.914 1.00 0.00 C ATOM 271 NH1 ARG A 21 -1.563 11.452 5.323 1.00 0.00 N ATOM 272 NH2 ARG A 21 -3.751 11.023 4.939 1.00 0.00 N ATOM 0 H ARG A 21 -2.433 4.591 7.666 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.557 6.871 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.050 6.163 6.601 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.321 5.029 5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.509 7.020 4.221 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.235 7.021 3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.233 8.351 6.299 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.626 8.785 5.753 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.353 9.207 3.504 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.588 11.153 5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.804 12.383 5.662 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.484 10.389 4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.994 11.954 5.277 1.00 0.00 H new ATOM 286 N PRO A 22 -4.901 5.727 4.467 1.00 0.00 N ATOM 287 CA PRO A 22 -5.737 5.110 3.420 1.00 0.00 C ATOM 288 C PRO A 22 -5.030 5.129 2.062 1.00 0.00 C ATOM 289 O PRO A 22 -4.727 6.173 1.519 1.00 0.00 O ATOM 290 CB PRO A 22 -6.984 5.996 3.387 1.00 0.00 C ATOM 291 CG PRO A 22 -6.566 7.361 3.980 1.00 0.00 C ATOM 292 CD PRO A 22 -5.299 7.106 4.818 1.00 0.00 C ATOM 0 HA PRO A 22 -5.958 4.063 3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.351 6.112 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.792 5.551 3.968 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.368 8.083 3.188 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.363 7.776 4.598 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.512 7.821 4.577 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.501 7.202 5.885 1.00 0.00 H new ATOM 300 N LEU A 23 -4.780 3.977 1.503 1.00 0.00 N ATOM 301 CA LEU A 23 -4.114 3.917 0.172 1.00 0.00 C ATOM 302 C LEU A 23 -4.998 3.115 -0.780 1.00 0.00 C ATOM 303 O LEU A 23 -5.201 1.930 -0.601 1.00 0.00 O ATOM 304 CB LEU A 23 -2.753 3.229 0.305 1.00 0.00 C ATOM 305 CG LEU A 23 -1.694 4.263 0.690 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.571 3.578 1.469 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.118 4.899 -0.579 1.00 0.00 C ATOM 0 H LEU A 23 -5.009 3.071 1.913 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.966 4.926 -0.213 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.802 2.445 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.483 2.749 -0.636 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.149 5.035 1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.184 4.315 1.743 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.979 3.123 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.116 2.806 0.848 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.363 5.636 -0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.663 4.126 -1.199 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.917 5.388 -1.136 1.00 0.00 H new ATOM 319 N CYS A 24 -5.537 3.744 -1.789 1.00 0.00 N ATOM 320 CA CYS A 24 -6.416 3.000 -2.735 1.00 0.00 C ATOM 321 C CYS A 24 -5.570 2.394 -3.851 1.00 0.00 C ATOM 322 O CYS A 24 -5.332 3.017 -4.864 1.00 0.00 O ATOM 323 CB CYS A 24 -7.435 3.957 -3.351 1.00 0.00 C ATOM 324 SG CYS A 24 -8.655 3.003 -4.289 1.00 0.00 S ATOM 0 H CYS A 24 -5.408 4.734 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.934 2.209 -2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.929 4.534 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.933 4.671 -4.004 1.00 0.00 H new ATOM 329 N GLY A 25 -5.118 1.181 -3.672 1.00 0.00 N ATOM 330 CA GLY A 25 -4.288 0.527 -4.723 1.00 0.00 C ATOM 331 C GLY A 25 -5.028 0.578 -6.058 1.00 0.00 C ATOM 332 O GLY A 25 -6.242 0.545 -6.103 1.00 0.00 O ATOM 0 H GLY A 25 -5.289 0.615 -2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.326 1.032 -4.808 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.082 -0.507 -4.448 1.00 0.00 H new ATOM 336 N SER A 26 -4.307 0.657 -7.147 1.00 0.00 N ATOM 337 CA SER A 26 -4.968 0.712 -8.484 1.00 0.00 C ATOM 338 C SER A 26 -5.969 -0.442 -8.630 1.00 0.00 C ATOM 339 O SER A 26 -6.823 -0.423 -9.493 1.00 0.00 O ATOM 340 CB SER A 26 -3.903 0.603 -9.573 1.00 0.00 C ATOM 341 OG SER A 26 -2.883 -0.289 -9.142 1.00 0.00 O ATOM 0 H SER A 26 -3.288 0.686 -7.167 1.00 0.00 H new ATOM 0 HA SER A 26 -5.504 1.656 -8.580 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.349 0.243 -10.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.479 1.585 -9.783 1.00 0.00 H new ATOM 0 HG SER A 26 -2.020 0.000 -9.506 1.00 0.00 H new ATOM 347 N ASP A 27 -5.871 -1.449 -7.801 1.00 0.00 N ATOM 348 CA ASP A 27 -6.821 -2.596 -7.906 1.00 0.00 C ATOM 349 C ASP A 27 -8.109 -2.281 -7.137 1.00 0.00 C ATOM 350 O ASP A 27 -8.850 -3.169 -6.759 1.00 0.00 O ATOM 351 CB ASP A 27 -6.170 -3.849 -7.318 1.00 0.00 C ATOM 352 CG ASP A 27 -6.143 -3.751 -5.793 1.00 0.00 C ATOM 353 OD1 ASP A 27 -5.490 -2.854 -5.287 1.00 0.00 O ATOM 354 OD2 ASP A 27 -6.777 -4.576 -5.154 1.00 0.00 O ATOM 0 H ASP A 27 -5.176 -1.527 -7.058 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.064 -2.765 -8.955 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -6.724 -4.736 -7.625 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.156 -3.958 -7.703 1.00 0.00 H new ATOM 359 N ASN A 28 -8.384 -1.029 -6.904 1.00 0.00 N ATOM 360 CA ASN A 28 -9.625 -0.659 -6.165 1.00 0.00 C ATOM 361 C ASN A 28 -9.602 -1.288 -4.769 1.00 0.00 C ATOM 362 O ASN A 28 -10.607 -1.759 -4.277 1.00 0.00 O ATOM 363 CB ASN A 28 -10.850 -1.170 -6.929 1.00 0.00 C ATOM 364 CG ASN A 28 -12.060 -0.292 -6.601 1.00 0.00 C ATOM 365 OD1 ASN A 28 -12.672 0.344 -7.563 1.00 0.00 O flip ATOM 366 ND2 ASN A 28 -12.453 -0.183 -5.456 1.00 0.00 N flip ATOM 0 H ASN A 28 -7.802 -0.243 -7.194 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.677 0.426 -6.074 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.656 -1.154 -8.001 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.055 -2.206 -6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -11.976 -0.679 -4.704 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.260 0.405 -5.248 1.00 0.00 H new ATOM 373 N LYS A 29 -8.465 -1.302 -4.122 1.00 0.00 N ATOM 374 CA LYS A 29 -8.405 -1.906 -2.758 1.00 0.00 C ATOM 375 C LYS A 29 -7.955 -0.853 -1.743 1.00 0.00 C ATOM 376 O LYS A 29 -6.980 -0.164 -1.942 1.00 0.00 O ATOM 377 CB LYS A 29 -7.413 -3.072 -2.751 1.00 0.00 C ATOM 378 CG LYS A 29 -8.176 -4.389 -2.605 1.00 0.00 C ATOM 379 CD LYS A 29 -8.027 -4.912 -1.174 1.00 0.00 C ATOM 380 CE LYS A 29 -8.069 -6.441 -1.182 1.00 0.00 C ATOM 381 NZ LYS A 29 -8.285 -6.940 0.207 1.00 0.00 N ATOM 0 H LYS A 29 -7.585 -0.926 -4.474 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.396 -2.270 -2.488 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -6.833 -3.076 -3.674 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.705 -2.956 -1.930 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.230 -4.239 -2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.793 -5.124 -3.313 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.087 -4.566 -0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.827 -4.519 -0.547 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.870 -6.790 -1.834 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.136 -6.839 -1.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.314 -7.980 0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.506 -6.618 0.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.186 -6.571 0.572 1.00 0.00 H new ATOM 395 N THR A 30 -8.660 -0.730 -0.649 1.00 0.00 N ATOM 396 CA THR A 30 -8.270 0.273 0.380 1.00 0.00 C ATOM 397 C THR A 30 -7.259 -0.359 1.342 1.00 0.00 C ATOM 398 O THR A 30 -7.461 -1.450 1.840 1.00 0.00 O ATOM 399 CB THR A 30 -9.518 0.727 1.150 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.245 1.655 0.356 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.108 1.396 2.464 1.00 0.00 C ATOM 0 H THR A 30 -9.488 -1.282 -0.425 1.00 0.00 H new ATOM 0 HA THR A 30 -7.815 1.139 -0.101 1.00 0.00 H new ATOM 0 HB THR A 30 -10.140 -0.141 1.370 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.187 1.386 0.318 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.000 1.715 3.004 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.549 0.687 3.074 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.483 2.263 2.251 1.00 0.00 H new ATOM 409 N TYR A 31 -6.171 0.315 1.597 1.00 0.00 N ATOM 410 CA TYR A 31 -5.140 -0.240 2.510 1.00 0.00 C ATOM 411 C TYR A 31 -5.055 0.619 3.773 1.00 0.00 C ATOM 412 O TYR A 31 -5.423 1.777 3.774 1.00 0.00 O ATOM 413 CB TYR A 31 -3.800 -0.227 1.783 1.00 0.00 C ATOM 414 CG TYR A 31 -3.789 -1.324 0.747 1.00 0.00 C ATOM 415 CD1 TYR A 31 -4.238 -2.606 1.082 1.00 0.00 C ATOM 416 CD2 TYR A 31 -3.339 -1.058 -0.552 1.00 0.00 C ATOM 417 CE1 TYR A 31 -4.237 -3.624 0.120 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.341 -2.074 -1.515 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.790 -3.357 -1.179 1.00 0.00 C ATOM 420 OH TYR A 31 -3.795 -4.357 -2.130 1.00 0.00 O ATOM 0 H TYR A 31 -5.953 1.232 1.208 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.399 -1.259 2.797 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.640 0.741 1.308 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.986 -0.372 2.493 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.586 -2.811 2.084 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.990 -0.069 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.581 -4.614 0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.996 -1.868 -2.518 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.143 -5.183 -1.734 1.00 0.00 H new ATOM 430 N GLY A 32 -4.576 0.060 4.849 1.00 0.00 N ATOM 431 CA GLY A 32 -4.470 0.841 6.112 1.00 0.00 C ATOM 432 C GLY A 32 -3.224 1.726 6.071 1.00 0.00 C ATOM 433 O GLY A 32 -3.146 2.732 6.747 1.00 0.00 O ATOM 0 H GLY A 32 -4.253 -0.906 4.908 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.360 1.456 6.246 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.419 0.165 6.965 1.00 0.00 H new ATOM 437 N ASN A 33 -2.247 1.365 5.283 1.00 0.00 N ATOM 438 CA ASN A 33 -1.015 2.197 5.213 1.00 0.00 C ATOM 439 C ASN A 33 -0.085 1.661 4.125 1.00 0.00 C ATOM 440 O ASN A 33 -0.410 0.732 3.411 1.00 0.00 O ATOM 441 CB ASN A 33 -0.298 2.159 6.563 1.00 0.00 C ATOM 442 CG ASN A 33 -0.200 0.713 7.052 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.263 -0.210 6.266 1.00 0.00 O ATOM 444 ND2 ASN A 33 -0.047 0.477 8.325 1.00 0.00 N ATOM 0 H ASN A 33 -2.249 0.536 4.689 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.289 3.224 4.973 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.699 2.590 6.469 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.839 2.764 7.291 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.020 -0.484 8.661 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.006 1.253 8.985 1.00 0.00 H new ATOM 451 N LYS A 34 1.072 2.246 3.994 1.00 0.00 N ATOM 452 CA LYS A 34 2.036 1.789 2.955 1.00 0.00 C ATOM 453 C LYS A 34 2.523 0.377 3.287 1.00 0.00 C ATOM 454 O LYS A 34 3.086 -0.303 2.457 1.00 0.00 O ATOM 455 CB LYS A 34 3.228 2.753 2.902 1.00 0.00 C ATOM 456 CG LYS A 34 4.205 2.443 4.041 1.00 0.00 C ATOM 457 CD LYS A 34 4.960 3.714 4.432 1.00 0.00 C ATOM 458 CE LYS A 34 5.850 3.430 5.644 1.00 0.00 C ATOM 459 NZ LYS A 34 6.862 2.393 5.288 1.00 0.00 N ATOM 0 H LYS A 34 1.394 3.027 4.566 1.00 0.00 H new ATOM 0 HA LYS A 34 1.542 1.775 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 34 3.736 2.663 1.942 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.878 3.782 2.982 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.663 2.051 4.902 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.909 1.671 3.729 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.567 4.060 3.596 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.254 4.511 4.665 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.349 4.345 5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.243 3.088 6.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.732 2.556 5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.485 1.449 5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.075 2.450 4.272 1.00 0.00 H new ATOM 473 N CYS A 35 2.311 -0.073 4.493 1.00 0.00 N ATOM 474 CA CYS A 35 2.761 -1.444 4.853 1.00 0.00 C ATOM 475 C CYS A 35 1.837 -2.454 4.178 1.00 0.00 C ATOM 476 O CYS A 35 2.270 -3.466 3.667 1.00 0.00 O ATOM 477 CB CYS A 35 2.700 -1.626 6.368 1.00 0.00 C ATOM 478 SG CYS A 35 3.243 -3.300 6.797 1.00 0.00 S ATOM 0 H CYS A 35 1.849 0.446 5.239 1.00 0.00 H new ATOM 0 HA CYS A 35 3.788 -1.597 4.520 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.335 -0.889 6.859 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.684 -1.459 6.724 1.00 0.00 H new ATOM 483 N ASN A 36 0.563 -2.172 4.164 1.00 0.00 N ATOM 484 CA ASN A 36 -0.399 -3.095 3.517 1.00 0.00 C ATOM 485 C ASN A 36 -0.430 -2.811 2.013 1.00 0.00 C ATOM 486 O ASN A 36 -1.027 -3.538 1.246 1.00 0.00 O ATOM 487 CB ASN A 36 -1.786 -2.855 4.113 1.00 0.00 C ATOM 488 CG ASN A 36 -2.396 -4.190 4.543 1.00 0.00 C ATOM 489 OD1 ASN A 36 -3.134 -4.802 3.798 1.00 0.00 O ATOM 490 ND2 ASN A 36 -2.116 -4.669 5.724 1.00 0.00 N ATOM 0 H ASN A 36 0.149 -1.336 4.577 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.100 -4.130 3.684 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.714 -2.184 4.969 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.429 -2.369 3.380 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.517 -5.558 6.022 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.496 -4.154 6.349 1.00 0.00 H new ATOM 497 N PHE A 37 0.211 -1.753 1.592 1.00 0.00 N ATOM 498 CA PHE A 37 0.224 -1.405 0.142 1.00 0.00 C ATOM 499 C PHE A 37 1.396 -2.110 -0.542 1.00 0.00 C ATOM 500 O PHE A 37 1.227 -2.819 -1.515 1.00 0.00 O ATOM 501 CB PHE A 37 0.382 0.109 -0.005 1.00 0.00 C ATOM 502 CG PHE A 37 0.352 0.482 -1.465 1.00 0.00 C ATOM 503 CD1 PHE A 37 -0.692 0.029 -2.279 1.00 0.00 C ATOM 504 CD2 PHE A 37 1.367 1.280 -2.008 1.00 0.00 C ATOM 505 CE1 PHE A 37 -0.722 0.372 -3.634 1.00 0.00 C ATOM 506 CE2 PHE A 37 1.336 1.623 -3.364 1.00 0.00 C ATOM 507 CZ PHE A 37 0.291 1.169 -4.178 1.00 0.00 C ATOM 0 H PHE A 37 0.728 -1.112 2.194 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.709 -1.725 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.419 0.622 0.528 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.321 0.432 0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.475 -0.586 -1.860 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.173 1.630 -1.380 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.528 0.021 -4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.118 2.238 -3.783 1.00 0.00 H new ATOM 0 HZ PHE A 37 0.267 1.434 -5.225 1.00 0.00 H new ATOM 517 N CYS A 38 2.582 -1.923 -0.039 1.00 0.00 N ATOM 518 CA CYS A 38 3.765 -2.584 -0.652 1.00 0.00 C ATOM 519 C CYS A 38 3.632 -4.094 -0.460 1.00 0.00 C ATOM 520 O CYS A 38 4.130 -4.878 -1.243 1.00 0.00 O ATOM 521 CB CYS A 38 5.040 -2.083 0.028 1.00 0.00 C ATOM 522 SG CYS A 38 5.606 -0.575 -0.796 1.00 0.00 S ATOM 0 H CYS A 38 2.784 -1.339 0.773 1.00 0.00 H new ATOM 0 HA CYS A 38 3.818 -2.350 -1.715 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.849 -1.885 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.815 -2.848 -0.018 1.00 0.00 H new ATOM 527 N ASN A 39 2.946 -4.504 0.571 1.00 0.00 N ATOM 528 CA ASN A 39 2.760 -5.962 0.804 1.00 0.00 C ATOM 529 C ASN A 39 1.728 -6.477 -0.188 1.00 0.00 C ATOM 530 O ASN A 39 1.935 -7.466 -0.859 1.00 0.00 O ATOM 531 CB ASN A 39 2.266 -6.204 2.233 1.00 0.00 C ATOM 532 CG ASN A 39 3.394 -6.806 3.072 1.00 0.00 C ATOM 533 OD1 ASN A 39 4.557 -6.588 2.796 1.00 0.00 O ATOM 534 ND2 ASN A 39 3.095 -7.560 4.094 1.00 0.00 N ATOM 0 H ASN A 39 2.507 -3.893 1.260 1.00 0.00 H new ATOM 0 HA ASN A 39 3.707 -6.484 0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.931 -5.266 2.676 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.408 -6.877 2.223 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.838 -7.967 4.662 1.00 0.00 H new ATOM 0 HD22 ASN A 39 2.118 -7.742 4.325 1.00 0.00 H new ATOM 541 N ALA A 40 0.631 -5.792 -0.313 1.00 0.00 N ATOM 542 CA ALA A 40 -0.388 -6.229 -1.298 1.00 0.00 C ATOM 543 C ALA A 40 0.287 -6.239 -2.664 1.00 0.00 C ATOM 544 O ALA A 40 -0.128 -6.921 -3.581 1.00 0.00 O ATOM 545 CB ALA A 40 -1.558 -5.247 -1.304 1.00 0.00 C ATOM 0 H ALA A 40 0.397 -4.954 0.220 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.774 -7.217 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.303 -5.573 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.008 -5.212 -0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.198 -4.254 -1.575 1.00 0.00 H new ATOM 551 N VAL A 41 1.347 -5.484 -2.790 1.00 0.00 N ATOM 552 CA VAL A 41 2.094 -5.433 -4.073 1.00 0.00 C ATOM 553 C VAL A 41 2.934 -6.704 -4.215 1.00 0.00 C ATOM 554 O VAL A 41 3.099 -7.229 -5.298 1.00 0.00 O ATOM 555 CB VAL A 41 3.015 -4.208 -4.070 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.962 -4.269 -5.268 1.00 0.00 C ATOM 557 CG2 VAL A 41 2.168 -2.937 -4.154 1.00 0.00 C ATOM 0 H VAL A 41 1.728 -4.896 -2.049 1.00 0.00 H new ATOM 0 HA VAL A 41 1.396 -5.362 -4.907 1.00 0.00 H new ATOM 0 HB VAL A 41 3.600 -4.199 -3.150 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.614 -3.396 -5.261 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.566 -5.174 -5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.381 -4.281 -6.190 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.821 -2.064 -4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.582 -2.950 -5.073 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.497 -2.890 -3.297 1.00 0.00 H new ATOM 567 N VAL A 42 3.465 -7.204 -3.129 1.00 0.00 N ATOM 568 CA VAL A 42 4.290 -8.444 -3.212 1.00 0.00 C ATOM 569 C VAL A 42 3.368 -9.662 -3.331 1.00 0.00 C ATOM 570 O VAL A 42 3.773 -10.717 -3.777 1.00 0.00 O ATOM 571 CB VAL A 42 5.153 -8.575 -1.954 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.172 -9.699 -2.151 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.895 -7.261 -1.702 1.00 0.00 C ATOM 0 H VAL A 42 3.363 -6.809 -2.194 1.00 0.00 H new ATOM 0 HA VAL A 42 4.937 -8.390 -4.087 1.00 0.00 H new ATOM 0 HB VAL A 42 4.515 -8.803 -1.100 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.787 -9.793 -1.256 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.648 -10.638 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.808 -9.468 -3.006 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.509 -7.356 -0.806 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.532 -7.034 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.173 -6.456 -1.564 1.00 0.00 H new ATOM 583 N GLU A 43 2.129 -9.527 -2.940 1.00 0.00 N ATOM 584 CA GLU A 43 1.188 -10.677 -3.039 1.00 0.00 C ATOM 585 C GLU A 43 0.600 -10.728 -4.451 1.00 0.00 C ATOM 586 O GLU A 43 0.292 -11.784 -4.968 1.00 0.00 O ATOM 587 CB GLU A 43 0.056 -10.505 -2.021 1.00 0.00 C ATOM 588 CG GLU A 43 0.645 -10.386 -0.613 1.00 0.00 C ATOM 589 CD GLU A 43 0.473 -11.715 0.125 1.00 0.00 C ATOM 590 OE1 GLU A 43 -0.657 -12.158 0.252 1.00 0.00 O ATOM 591 OE2 GLU A 43 1.475 -12.266 0.553 1.00 0.00 O ATOM 0 H GLU A 43 1.729 -8.670 -2.557 1.00 0.00 H new ATOM 0 HA GLU A 43 1.723 -11.604 -2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.528 -9.616 -2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.624 -11.355 -2.071 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.701 -10.123 -0.670 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.147 -9.586 -0.065 1.00 0.00 H new ATOM 598 N SER A 44 0.443 -9.595 -5.078 1.00 0.00 N ATOM 599 CA SER A 44 -0.123 -9.573 -6.458 1.00 0.00 C ATOM 600 C SER A 44 0.976 -9.917 -7.468 1.00 0.00 C ATOM 601 O SER A 44 0.729 -10.044 -8.652 1.00 0.00 O ATOM 602 CB SER A 44 -0.671 -8.178 -6.758 1.00 0.00 C ATOM 603 OG SER A 44 -2.067 -8.264 -7.010 1.00 0.00 O ATOM 0 H SER A 44 0.683 -8.681 -4.694 1.00 0.00 H new ATOM 0 HA SER A 44 -0.926 -10.306 -6.534 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.483 -7.512 -5.916 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.160 -7.752 -7.621 1.00 0.00 H new ATOM 0 HG SER A 44 -2.279 -7.792 -7.842 1.00 0.00 H new ATOM 609 N ASN A 45 2.188 -10.066 -7.009 1.00 0.00 N ATOM 610 CA ASN A 45 3.307 -10.399 -7.936 1.00 0.00 C ATOM 611 C ASN A 45 3.733 -9.141 -8.692 1.00 0.00 C ATOM 612 O ASN A 45 4.356 -9.212 -9.734 1.00 0.00 O ATOM 613 CB ASN A 45 2.855 -11.466 -8.933 1.00 0.00 C ATOM 614 CG ASN A 45 4.067 -12.292 -9.372 1.00 0.00 C ATOM 615 OD1 ASN A 45 4.575 -13.096 -8.616 1.00 0.00 O ATOM 616 ND2 ASN A 45 4.555 -12.126 -10.571 1.00 0.00 N ATOM 0 H ASN A 45 2.453 -9.971 -6.029 1.00 0.00 H new ATOM 0 HA ASN A 45 4.149 -10.782 -7.360 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.105 -12.113 -8.477 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.387 -10.997 -9.798 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.362 -12.671 -10.873 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.129 -11.451 -11.206 1.00 0.00 H new ATOM 623 N GLY A 46 3.402 -7.989 -8.177 1.00 0.00 N ATOM 624 CA GLY A 46 3.789 -6.726 -8.867 1.00 0.00 C ATOM 625 C GLY A 46 2.622 -6.227 -9.719 1.00 0.00 C ATOM 626 O GLY A 46 2.661 -5.145 -10.268 1.00 0.00 O ATOM 0 H GLY A 46 2.881 -7.868 -7.309 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.066 -5.969 -8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.664 -6.896 -9.495 1.00 0.00 H new ATOM 630 N THR A 47 1.582 -7.007 -9.836 1.00 0.00 N ATOM 631 CA THR A 47 0.415 -6.573 -10.652 1.00 0.00 C ATOM 632 C THR A 47 -0.551 -5.770 -9.778 1.00 0.00 C ATOM 633 O THR A 47 -1.755 -5.892 -9.888 1.00 0.00 O ATOM 634 CB THR A 47 -0.301 -7.804 -11.210 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.733 -8.626 -10.134 1.00 0.00 O ATOM 636 CG2 THR A 47 0.662 -8.588 -12.102 1.00 0.00 C ATOM 0 H THR A 47 1.491 -7.925 -9.402 1.00 0.00 H new ATOM 0 HA THR A 47 0.760 -5.948 -11.476 1.00 0.00 H new ATOM 0 HB THR A 47 -1.165 -7.492 -11.796 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.019 -9.254 -9.895 1.00 0.00 H new ATOM 0 HG21 THR A 47 0.155 -9.466 -12.501 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.993 -7.955 -12.925 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.526 -8.903 -11.516 1.00 0.00 H new ATOM 644 N LEU A 48 -0.029 -4.946 -8.911 1.00 0.00 N ATOM 645 CA LEU A 48 -0.909 -4.129 -8.029 1.00 0.00 C ATOM 646 C LEU A 48 -0.195 -2.827 -7.674 1.00 0.00 C ATOM 647 O LEU A 48 0.680 -2.795 -6.833 1.00 0.00 O ATOM 648 CB LEU A 48 -1.223 -4.907 -6.750 1.00 0.00 C ATOM 649 CG LEU A 48 -2.371 -4.223 -6.011 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.516 -5.218 -5.815 1.00 0.00 C ATOM 651 CD2 LEU A 48 -1.881 -3.733 -4.646 1.00 0.00 C ATOM 0 H LEU A 48 0.972 -4.803 -8.775 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.840 -3.906 -8.549 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.493 -5.935 -6.993 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.340 -4.952 -6.112 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.724 -3.374 -6.596 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.336 -4.730 -5.287 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.866 -5.566 -6.787 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.163 -6.068 -5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.701 -3.245 -4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.527 -4.582 -4.060 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.066 -3.023 -4.785 1.00 0.00 H new ATOM 663 N THR A 49 -0.559 -1.755 -8.317 1.00 0.00 N ATOM 664 CA THR A 49 0.100 -0.453 -8.025 1.00 0.00 C ATOM 665 C THR A 49 -0.798 0.383 -7.117 1.00 0.00 C ATOM 666 O THR A 49 -1.580 -0.137 -6.347 1.00 0.00 O ATOM 667 CB THR A 49 0.342 0.300 -9.336 1.00 0.00 C ATOM 668 OG1 THR A 49 -0.906 0.684 -9.898 1.00 0.00 O ATOM 669 CG2 THR A 49 1.094 -0.605 -10.315 1.00 0.00 C ATOM 0 H THR A 49 -1.285 -1.724 -9.033 1.00 0.00 H new ATOM 0 HA THR A 49 1.052 -0.633 -7.526 1.00 0.00 H new ATOM 0 HB THR A 49 0.939 1.191 -9.140 1.00 0.00 H new ATOM 0 HG1 THR A 49 -0.752 1.167 -10.737 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.266 -0.068 -11.248 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.051 -0.894 -9.881 1.00 0.00 H new ATOM 0 HG23 THR A 49 0.501 -1.498 -10.514 1.00 0.00 H new ATOM 677 N LEU A 50 -0.679 1.672 -7.206 1.00 0.00 N ATOM 678 CA LEU A 50 -1.504 2.570 -6.359 1.00 0.00 C ATOM 679 C LEU A 50 -2.551 3.253 -7.247 1.00 0.00 C ATOM 680 O LEU A 50 -2.430 3.282 -8.456 1.00 0.00 O ATOM 681 CB LEU A 50 -0.559 3.589 -5.674 1.00 0.00 C ATOM 682 CG LEU A 50 -0.926 5.051 -5.980 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.784 5.606 -4.846 1.00 0.00 C ATOM 684 CD2 LEU A 50 0.358 5.873 -6.079 1.00 0.00 C ATOM 0 H LEU A 50 -0.037 2.150 -7.838 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.035 2.022 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.585 3.432 -4.596 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.465 3.402 -5.999 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.479 5.103 -6.918 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.045 6.642 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.694 5.014 -4.755 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.226 5.559 -3.911 1.00 0.00 H new ATOM 0 HD21 LEU A 50 0.109 6.912 -6.296 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.898 5.819 -5.134 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.984 5.475 -6.878 1.00 0.00 H new ATOM 696 N SER A 51 -3.571 3.809 -6.658 1.00 0.00 N ATOM 697 CA SER A 51 -4.614 4.496 -7.463 1.00 0.00 C ATOM 698 C SER A 51 -4.726 5.946 -6.991 1.00 0.00 C ATOM 699 O SER A 51 -4.903 6.855 -7.777 1.00 0.00 O ATOM 700 CB SER A 51 -5.956 3.784 -7.281 1.00 0.00 C ATOM 701 OG SER A 51 -6.741 4.493 -6.332 1.00 0.00 O ATOM 0 H SER A 51 -3.727 3.817 -5.650 1.00 0.00 H new ATOM 0 HA SER A 51 -4.343 4.474 -8.519 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.482 3.726 -8.234 1.00 0.00 H new ATOM 0 HB3 SER A 51 -5.794 2.760 -6.944 1.00 0.00 H new ATOM 0 HG SER A 51 -7.365 3.875 -5.897 1.00 0.00 H new ATOM 707 N HIS A 52 -4.603 6.168 -5.710 1.00 0.00 N ATOM 708 CA HIS A 52 -4.682 7.551 -5.175 1.00 0.00 C ATOM 709 C HIS A 52 -4.564 7.494 -3.648 1.00 0.00 C ATOM 710 O HIS A 52 -5.433 6.996 -2.959 1.00 0.00 O ATOM 711 CB HIS A 52 -6.004 8.213 -5.616 1.00 0.00 C ATOM 712 CG HIS A 52 -7.085 8.017 -4.585 1.00 0.00 C ATOM 713 ND1 HIS A 52 -7.857 6.867 -4.532 1.00 0.00 N ATOM 714 CD2 HIS A 52 -7.534 8.818 -3.563 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.723 7.008 -3.511 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.568 8.179 -2.887 1.00 0.00 N ATOM 0 H HIS A 52 -4.450 5.443 -5.009 1.00 0.00 H new ATOM 0 HA HIS A 52 -3.866 8.157 -5.568 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -5.843 9.279 -5.779 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.325 7.790 -6.568 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -7.783 6.061 -5.153 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.143 9.795 -3.321 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.454 6.265 -3.230 1.00 0.00 H new ATOM 724 N PHE A 53 -3.481 7.985 -3.121 1.00 0.00 N ATOM 725 CA PHE A 53 -3.282 7.955 -1.646 1.00 0.00 C ATOM 726 C PHE A 53 -4.581 8.357 -0.949 1.00 0.00 C ATOM 727 O PHE A 53 -4.866 9.524 -0.758 1.00 0.00 O ATOM 728 CB PHE A 53 -2.160 8.924 -1.267 1.00 0.00 C ATOM 729 CG PHE A 53 -0.827 8.229 -1.420 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.595 7.408 -2.530 1.00 0.00 C ATOM 731 CD2 PHE A 53 0.174 8.399 -0.455 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.637 6.758 -2.678 1.00 0.00 C ATOM 733 CE2 PHE A 53 1.406 7.748 -0.604 1.00 0.00 C ATOM 734 CZ PHE A 53 1.635 6.930 -1.716 1.00 0.00 C ATOM 0 H PHE A 53 -2.719 8.409 -3.651 1.00 0.00 H new ATOM 0 HA PHE A 53 -3.007 6.948 -1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.197 9.808 -1.903 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.290 9.265 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.367 7.276 -3.273 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.003 9.031 0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.815 6.125 -3.535 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.179 7.878 0.139 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.586 6.430 -1.831 1.00 0.00 H new ATOM 744 N GLY A 54 -5.375 7.392 -0.578 1.00 0.00 N ATOM 745 CA GLY A 54 -6.666 7.694 0.098 1.00 0.00 C ATOM 746 C GLY A 54 -7.614 6.509 -0.086 1.00 0.00 C ATOM 747 O GLY A 54 -7.334 5.590 -0.830 1.00 0.00 O ATOM 0 H GLY A 54 -5.183 6.400 -0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.500 7.882 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -7.108 8.598 -0.321 1.00 0.00 H new ATOM 751 N LYS A 55 -8.732 6.516 0.585 1.00 0.00 N ATOM 752 CA LYS A 55 -9.690 5.384 0.445 1.00 0.00 C ATOM 753 C LYS A 55 -10.577 5.611 -0.782 1.00 0.00 C ATOM 754 O LYS A 55 -10.833 6.731 -1.176 1.00 0.00 O ATOM 755 CB LYS A 55 -10.562 5.302 1.700 1.00 0.00 C ATOM 756 CG LYS A 55 -11.722 4.335 1.459 1.00 0.00 C ATOM 757 CD LYS A 55 -12.522 4.170 2.754 1.00 0.00 C ATOM 758 CE LYS A 55 -13.850 4.920 2.635 1.00 0.00 C ATOM 759 NZ LYS A 55 -14.620 4.766 3.902 1.00 0.00 N ATOM 0 H LYS A 55 -9.024 7.256 1.224 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.138 4.452 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.965 4.965 2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.946 6.290 1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.367 4.713 0.666 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.342 3.369 1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.706 3.113 2.948 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.950 4.554 3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.668 5.976 2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.427 4.530 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.523 5.275 3.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.805 3.757 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.070 5.158 4.693 1.00 0.00 H new ATOM 773 N CYS A 56 -11.048 4.555 -1.387 1.00 0.00 N ATOM 774 CA CYS A 56 -11.918 4.711 -2.587 1.00 0.00 C ATOM 775 C CYS A 56 -13.381 4.509 -2.185 1.00 0.00 C ATOM 776 O CYS A 56 -13.684 3.464 -1.633 1.00 0.00 O ATOM 777 CB CYS A 56 -11.529 3.673 -3.641 1.00 0.00 C ATOM 778 SG CYS A 56 -10.156 4.309 -4.633 1.00 0.00 S ATOM 779 OXT CYS A 56 -14.172 5.403 -2.436 1.00 0.00 O ATOM 0 H CYS A 56 -10.868 3.592 -1.103 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.789 5.711 -3.001 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.241 2.739 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.383 3.451 -4.281 1.00 0.00 H new