USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 368 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 6 CYS SG : rot -108:sc= 1.27 USER MOD Set 1.2: A 9 CYS SG : rot 139:sc= -1.01 USER MOD Set 1.3: A 43 CYS SG : rot 104:sc= 0.973 USER MOD Set 1.4: A 44 CYS SG : rot 2:sc= -0.482 USER MOD Single : A 8 SER OG : rot 8:sc= -1.59! USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= 1.18 (180deg=0.018) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0733 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc=-0.00354 X(o=-0.0035,f=-0.16) USER MOD Single : A 20 TYR OH : rot -166:sc= 0.571 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 30:sc= 0 USER MOD Single : A 47 MET CE :methyl -119:sc= -8.04! (180deg=-9.59!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS :FLIP no HD1:sc= -0.184 F(o=-0.8,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 0.272 5.292 7.794 1.00 0.00 N ATOM 92 CA CYS A 6 0.987 5.894 6.673 1.00 0.00 C ATOM 93 C CYS A 6 0.698 5.140 5.384 1.00 0.00 C ATOM 94 O CYS A 6 1.239 4.061 5.147 1.00 0.00 O ATOM 95 CB CYS A 6 2.493 5.919 6.946 1.00 0.00 C ATOM 96 SG CYS A 6 3.199 7.580 7.026 1.00 0.00 S ATOM 0 HA CYS A 6 0.637 6.920 6.559 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.690 5.406 7.888 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.003 5.356 6.164 1.00 0.00 H new ATOM 0 HG CYS A 6 3.928 7.793 5.971 1.00 0.00 H new ATOM 101 N LEU A 7 -0.198 5.699 4.580 1.00 0.00 N ATOM 102 CA LEU A 7 -0.593 5.098 3.318 1.00 0.00 C ATOM 103 C LEU A 7 -0.423 6.098 2.181 1.00 0.00 C ATOM 104 O LEU A 7 -1.240 6.157 1.262 1.00 0.00 O ATOM 105 CB LEU A 7 -2.060 4.644 3.391 1.00 0.00 C ATOM 106 CG LEU A 7 -2.403 3.453 4.316 1.00 0.00 C ATOM 107 CD1 LEU A 7 -1.176 2.842 4.981 1.00 0.00 C ATOM 108 CD2 LEU A 7 -3.399 3.884 5.382 1.00 0.00 C ATOM 0 H LEU A 7 -0.669 6.580 4.786 1.00 0.00 H new ATOM 0 HA LEU A 7 0.044 4.234 3.128 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.659 5.498 3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.381 4.387 2.382 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.842 2.684 3.680 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.482 2.011 5.617 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.490 2.479 4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.676 3.598 5.587 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.632 3.036 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.967 4.687 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.312 4.238 4.904 1.00 0.00 H new ATOM 120 N SER A 8 0.633 6.903 2.265 1.00 0.00 N ATOM 121 CA SER A 8 0.916 7.909 1.244 1.00 0.00 C ATOM 122 C SER A 8 2.266 8.582 1.493 1.00 0.00 C ATOM 123 O SER A 8 3.243 8.311 0.794 1.00 0.00 O ATOM 124 CB SER A 8 -0.194 8.961 1.211 1.00 0.00 C ATOM 125 OG SER A 8 -0.635 9.193 -0.114 1.00 0.00 O ATOM 0 H SER A 8 1.307 6.879 3.030 1.00 0.00 H new ATOM 0 HA SER A 8 0.958 7.404 0.279 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.032 8.630 1.824 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.170 9.892 1.645 1.00 0.00 H new ATOM 0 HG SER A 8 -0.218 8.542 -0.716 1.00 0.00 H new ATOM 131 N CYS A 9 2.310 9.468 2.485 1.00 0.00 N ATOM 132 CA CYS A 9 3.540 10.182 2.825 1.00 0.00 C ATOM 133 C CYS A 9 3.906 11.210 1.756 1.00 0.00 C ATOM 134 O CYS A 9 5.040 11.689 1.709 1.00 0.00 O ATOM 135 CB CYS A 9 4.692 9.192 3.003 1.00 0.00 C ATOM 136 SG CYS A 9 5.386 9.161 4.671 1.00 0.00 S ATOM 0 H CYS A 9 1.509 9.709 3.068 1.00 0.00 H new ATOM 0 HA CYS A 9 3.366 10.713 3.761 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.340 8.192 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.484 9.441 2.296 1.00 0.00 H new ATOM 0 HG CYS A 9 5.634 7.932 5.015 1.00 0.00 H new ATOM 141 N GLY A 10 2.944 11.556 0.904 1.00 0.00 N ATOM 142 CA GLY A 10 3.200 12.519 -0.149 1.00 0.00 C ATOM 143 C GLY A 10 2.641 12.066 -1.481 1.00 0.00 C ATOM 144 O GLY A 10 2.259 12.884 -2.316 1.00 0.00 O ATOM 0 H GLY A 10 1.994 11.186 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.759 13.478 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.274 12.677 -0.242 1.00 0.00 H new ATOM 148 N LYS A 11 2.594 10.754 -1.672 1.00 0.00 N ATOM 149 CA LYS A 11 2.075 10.177 -2.903 1.00 0.00 C ATOM 150 C LYS A 11 0.903 9.245 -2.601 1.00 0.00 C ATOM 151 O LYS A 11 1.050 8.284 -1.846 1.00 0.00 O ATOM 152 CB LYS A 11 3.180 9.411 -3.629 1.00 0.00 C ATOM 153 CG LYS A 11 3.775 10.168 -4.801 1.00 0.00 C ATOM 154 CD LYS A 11 4.493 11.417 -4.328 1.00 0.00 C ATOM 155 CE LYS A 11 4.190 12.610 -5.219 1.00 0.00 C ATOM 156 NZ LYS A 11 3.445 13.674 -4.490 1.00 0.00 N ATOM 0 H LYS A 11 2.911 10.068 -0.987 1.00 0.00 H new ATOM 0 HA LYS A 11 1.722 10.984 -3.545 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.973 9.175 -2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.779 8.462 -3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.471 9.525 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.986 10.440 -5.502 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.195 11.642 -3.304 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.568 11.236 -4.315 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.123 13.020 -5.606 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.606 12.282 -6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.901 14.244 -5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.795 13.236 -3.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.118 14.286 -3.986 1.00 0.00 H new ATOM 170 N PRO A 12 -0.283 9.522 -3.169 1.00 0.00 N ATOM 171 CA PRO A 12 -1.474 8.704 -2.932 1.00 0.00 C ATOM 172 C PRO A 12 -1.250 7.239 -3.285 1.00 0.00 C ATOM 173 O PRO A 12 -0.761 6.917 -4.367 1.00 0.00 O ATOM 174 CB PRO A 12 -2.528 9.317 -3.856 1.00 0.00 C ATOM 175 CG PRO A 12 -2.060 10.711 -4.099 1.00 0.00 C ATOM 176 CD PRO A 12 -0.559 10.649 -4.077 1.00 0.00 C ATOM 0 HA PRO A 12 -1.760 8.706 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.608 8.759 -4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.514 9.306 -3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.422 11.083 -5.057 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.435 11.389 -3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.148 10.475 -5.072 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.123 11.578 -3.710 1.00 0.00 H new ATOM 184 N VAL A 13 -1.616 6.356 -2.363 1.00 0.00 N ATOM 185 CA VAL A 13 -1.467 4.923 -2.576 1.00 0.00 C ATOM 186 C VAL A 13 -2.759 4.316 -3.117 1.00 0.00 C ATOM 187 O VAL A 13 -2.740 3.261 -3.751 1.00 0.00 O ATOM 188 CB VAL A 13 -1.043 4.208 -1.277 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.143 4.927 -0.655 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.197 4.128 -0.286 1.00 0.00 C ATOM 0 H VAL A 13 -2.018 6.608 -1.460 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.680 4.780 -3.317 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.752 3.188 -1.528 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.438 4.417 0.262 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.978 4.925 -1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.135 5.956 -0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.865 3.619 0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.531 5.135 -0.034 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.022 3.574 -0.733 1.00 0.00 H new ATOM 200 N SER A 14 -3.877 5.002 -2.886 1.00 0.00 N ATOM 201 CA SER A 14 -5.166 4.544 -3.386 1.00 0.00 C ATOM 202 C SER A 14 -5.081 4.279 -4.882 1.00 0.00 C ATOM 203 O SER A 14 -4.132 4.707 -5.539 1.00 0.00 O ATOM 204 CB SER A 14 -6.251 5.583 -3.103 1.00 0.00 C ATOM 205 OG SER A 14 -5.959 6.321 -1.928 1.00 0.00 O ATOM 0 H SER A 14 -3.914 5.874 -2.357 1.00 0.00 H new ATOM 0 HA SER A 14 -5.427 3.618 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.337 6.263 -3.951 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.215 5.086 -2.993 1.00 0.00 H new ATOM 0 HG SER A 14 -6.667 6.980 -1.771 1.00 0.00 H new ATOM 211 N ALA A 15 -6.064 3.571 -5.421 1.00 0.00 N ATOM 212 CA ALA A 15 -6.060 3.230 -6.837 1.00 0.00 C ATOM 213 C ALA A 15 -4.954 2.221 -7.130 1.00 0.00 C ATOM 214 O ALA A 15 -5.225 1.082 -7.507 1.00 0.00 O ATOM 215 CB ALA A 15 -5.883 4.480 -7.687 1.00 0.00 C ATOM 0 H ALA A 15 -6.871 3.223 -4.902 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.019 2.779 -7.091 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.882 4.206 -8.742 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.703 5.171 -7.492 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.937 4.959 -7.436 1.00 0.00 H new ATOM 221 N TYR A 16 -3.707 2.637 -6.916 1.00 0.00 N ATOM 222 CA TYR A 16 -2.567 1.763 -7.107 1.00 0.00 C ATOM 223 C TYR A 16 -2.764 0.460 -6.345 1.00 0.00 C ATOM 224 O TYR A 16 -2.226 -0.582 -6.721 1.00 0.00 O ATOM 225 CB TYR A 16 -1.296 2.461 -6.632 1.00 0.00 C ATOM 226 CG TYR A 16 -0.723 3.425 -7.644 1.00 0.00 C ATOM 227 CD1 TYR A 16 -0.051 2.961 -8.768 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.843 4.798 -7.471 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.479 3.840 -9.695 1.00 0.00 C ATOM 230 CE2 TYR A 16 -0.317 5.682 -8.394 1.00 0.00 C ATOM 231 CZ TYR A 16 0.343 5.198 -9.503 1.00 0.00 C ATOM 232 OH TYR A 16 0.869 6.075 -10.423 1.00 0.00 O ATOM 0 H TYR A 16 -3.467 3.580 -6.609 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.474 1.533 -8.168 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.510 3.000 -5.709 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.545 1.708 -6.394 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.059 1.897 -8.920 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.356 5.181 -6.601 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.997 3.464 -10.565 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.423 6.747 -8.247 1.00 0.00 H new ATOM 0 HH TYR A 16 0.686 6.995 -10.140 1.00 0.00 H new ATOM 242 N PHE A 17 -3.561 0.516 -5.281 1.00 0.00 N ATOM 243 CA PHE A 17 -3.860 -0.676 -4.499 1.00 0.00 C ATOM 244 C PHE A 17 -4.309 -1.809 -5.417 1.00 0.00 C ATOM 245 O PHE A 17 -4.127 -2.985 -5.105 1.00 0.00 O ATOM 246 CB PHE A 17 -4.941 -0.375 -3.457 1.00 0.00 C ATOM 247 CG PHE A 17 -4.398 0.089 -2.129 1.00 0.00 C ATOM 248 CD1 PHE A 17 -3.138 0.665 -2.032 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.155 -0.051 -0.977 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.646 1.086 -0.812 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.667 0.371 0.246 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.410 0.941 0.328 1.00 0.00 C ATOM 0 H PHE A 17 -4.008 1.369 -4.944 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.955 -0.986 -3.977 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.610 0.390 -3.852 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.540 -1.272 -3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.536 0.785 -2.921 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.138 -0.495 -1.035 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.663 1.529 -0.750 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.267 0.255 1.136 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.027 1.272 1.282 1.00 0.00 H new ATOM 262 N ASN A 18 -4.859 -1.437 -6.572 1.00 0.00 N ATOM 263 CA ASN A 18 -5.285 -2.412 -7.562 1.00 0.00 C ATOM 264 C ASN A 18 -4.091 -3.222 -8.050 1.00 0.00 C ATOM 265 O ASN A 18 -4.203 -4.420 -8.309 1.00 0.00 O ATOM 266 CB ASN A 18 -5.961 -1.712 -8.744 1.00 0.00 C ATOM 267 CG ASN A 18 -7.001 -2.587 -9.416 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.915 -3.095 -8.766 1.00 0.00 O ATOM 269 ND2 ASN A 18 -6.867 -2.767 -10.724 1.00 0.00 N ATOM 0 H ASN A 18 -5.018 -0.466 -6.841 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.004 -3.086 -7.097 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.433 -0.793 -8.397 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.204 -1.426 -9.474 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.537 -3.346 -11.230 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.094 -2.327 -11.223 1.00 0.00 H new ATOM 276 N GLU A 19 -2.940 -2.559 -8.164 1.00 0.00 N ATOM 277 CA GLU A 19 -1.721 -3.221 -8.578 1.00 0.00 C ATOM 278 C GLU A 19 -1.352 -4.293 -7.566 1.00 0.00 C ATOM 279 O GLU A 19 -1.186 -5.462 -7.911 1.00 0.00 O ATOM 280 CB GLU A 19 -0.589 -2.199 -8.698 1.00 0.00 C ATOM 281 CG GLU A 19 -0.599 -1.418 -10.000 1.00 0.00 C ATOM 282 CD GLU A 19 -1.614 -0.291 -10.005 1.00 0.00 C ATOM 283 OE1 GLU A 19 -2.792 -0.551 -9.688 1.00 0.00 O ATOM 284 OE2 GLU A 19 -1.231 0.851 -10.336 1.00 0.00 O ATOM 0 H GLU A 19 -2.835 -1.563 -7.973 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.878 -3.688 -9.550 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.656 -1.499 -7.865 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.366 -2.716 -8.604 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.394 -1.006 -10.178 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.815 -2.098 -10.824 1.00 0.00 H new ATOM 291 N TYR A 20 -1.242 -3.882 -6.309 1.00 0.00 N ATOM 292 CA TYR A 20 -0.924 -4.805 -5.231 1.00 0.00 C ATOM 293 C TYR A 20 -1.914 -5.964 -5.222 1.00 0.00 C ATOM 294 O TYR A 20 -1.525 -7.129 -5.149 1.00 0.00 O ATOM 295 CB TYR A 20 -0.961 -4.079 -3.886 1.00 0.00 C ATOM 296 CG TYR A 20 -0.799 -4.995 -2.696 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.878 -5.710 -2.193 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.435 -5.145 -2.079 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.731 -6.552 -1.107 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.588 -5.980 -0.987 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.497 -6.682 -0.507 1.00 0.00 C ATOM 302 OH TYR A 20 -0.348 -7.518 0.577 1.00 0.00 O ATOM 0 H TYR A 20 -1.369 -2.914 -6.012 1.00 0.00 H new ATOM 0 HA TYR A 20 0.080 -5.198 -5.393 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.170 -3.329 -3.866 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.908 -3.546 -3.797 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.847 -5.606 -2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.288 -4.602 -2.457 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.579 -7.105 -0.730 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.553 -6.082 -0.513 1.00 0.00 H new ATOM 0 HH TYR A 20 0.508 -7.334 1.017 1.00 0.00 H new ATOM 312 N GLN A 21 -3.194 -5.630 -5.313 1.00 0.00 N ATOM 313 CA GLN A 21 -4.249 -6.636 -5.325 1.00 0.00 C ATOM 314 C GLN A 21 -4.124 -7.533 -6.551 1.00 0.00 C ATOM 315 O GLN A 21 -4.110 -8.759 -6.438 1.00 0.00 O ATOM 316 CB GLN A 21 -5.624 -5.965 -5.310 1.00 0.00 C ATOM 317 CG GLN A 21 -6.780 -6.941 -5.442 1.00 0.00 C ATOM 318 CD GLN A 21 -8.082 -6.383 -4.904 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.928 -5.908 -5.663 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.252 -6.436 -3.588 1.00 0.00 N ATOM 0 H GLN A 21 -3.528 -4.669 -5.380 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.143 -7.250 -4.431 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.736 -5.406 -4.381 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.675 -5.242 -6.125 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.909 -7.205 -6.492 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.536 -7.860 -4.910 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.525 -6.838 -2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.109 -6.075 -3.170 1.00 0.00 H new ATOM 329 N ARG A 22 -4.032 -6.912 -7.722 1.00 0.00 N ATOM 330 CA ARG A 22 -3.902 -7.651 -8.971 1.00 0.00 C ATOM 331 C ARG A 22 -2.719 -8.608 -8.917 1.00 0.00 C ATOM 332 O ARG A 22 -2.846 -9.790 -9.237 1.00 0.00 O ATOM 333 CB ARG A 22 -3.731 -6.682 -10.142 1.00 0.00 C ATOM 334 CG ARG A 22 -3.509 -7.376 -11.475 1.00 0.00 C ATOM 335 CD ARG A 22 -4.790 -8.006 -11.993 1.00 0.00 C ATOM 336 NE ARG A 22 -4.721 -8.295 -13.422 1.00 0.00 N ATOM 337 CZ ARG A 22 -5.789 -8.552 -14.172 1.00 0.00 C ATOM 338 NH1 ARG A 22 -6.998 -8.554 -13.628 1.00 0.00 N ATOM 339 NH2 ARG A 22 -5.646 -8.807 -15.466 1.00 0.00 N ATOM 0 H ARG A 22 -4.045 -5.898 -7.832 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.812 -8.234 -9.116 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.617 -6.051 -10.213 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.886 -6.024 -9.939 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.135 -6.656 -12.204 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.743 -8.144 -11.364 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.987 -8.928 -11.446 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.627 -7.336 -11.799 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.804 -8.300 -13.870 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.110 -8.358 -12.633 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.816 -8.751 -14.204 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.717 -8.806 -15.886 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.465 -9.004 -16.041 1.00 0.00 H new ATOM 353 N ARG A 23 -1.565 -8.088 -8.513 1.00 0.00 N ATOM 354 CA ARG A 23 -0.353 -8.892 -8.425 1.00 0.00 C ATOM 355 C ARG A 23 -0.471 -9.945 -7.328 1.00 0.00 C ATOM 356 O ARG A 23 -0.481 -11.144 -7.606 1.00 0.00 O ATOM 357 CB ARG A 23 0.858 -7.995 -8.167 1.00 0.00 C ATOM 358 CG ARG A 23 1.714 -7.764 -9.401 1.00 0.00 C ATOM 359 CD ARG A 23 0.928 -7.074 -10.504 1.00 0.00 C ATOM 360 NE ARG A 23 1.612 -5.883 -11.003 1.00 0.00 N ATOM 361 CZ ARG A 23 2.595 -5.919 -11.897 1.00 0.00 C ATOM 362 NH1 ARG A 23 3.005 -7.080 -12.389 1.00 0.00 N ATOM 363 NH2 ARG A 23 3.168 -4.794 -12.301 1.00 0.00 N ATOM 0 H ARG A 23 -1.444 -7.112 -8.241 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.218 -9.407 -9.376 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.513 -7.033 -7.788 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.473 -8.443 -7.387 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.580 -7.157 -9.136 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.093 -8.719 -9.766 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.769 -7.772 -11.326 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.056 -6.795 -10.128 1.00 0.00 H new ATOM 0 HE ARG A 23 1.319 -4.974 -10.646 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.566 -7.948 -12.082 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.759 -7.105 -13.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.855 -3.899 -11.926 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.922 -4.824 -12.987 1.00 0.00 H new ATOM 377 N VAL A 24 -0.570 -9.493 -6.078 1.00 0.00 N ATOM 378 CA VAL A 24 -0.694 -10.405 -4.943 1.00 0.00 C ATOM 379 C VAL A 24 -1.745 -11.479 -5.214 1.00 0.00 C ATOM 380 O VAL A 24 -1.668 -12.587 -4.683 1.00 0.00 O ATOM 381 CB VAL A 24 -1.070 -9.653 -3.650 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.176 -10.619 -2.481 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.057 -8.558 -3.349 1.00 0.00 C ATOM 0 H VAL A 24 -0.567 -8.504 -5.827 1.00 0.00 H new ATOM 0 HA VAL A 24 0.281 -10.875 -4.810 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.043 -9.185 -3.799 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.442 -10.070 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.944 -11.363 -2.692 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.218 -11.118 -2.333 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.342 -8.041 -2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.931 -9.001 -3.223 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.034 -7.847 -4.175 1.00 0.00 H new ATOM 393 N ALA A 25 -2.721 -11.142 -6.051 1.00 0.00 N ATOM 394 CA ALA A 25 -3.782 -12.077 -6.406 1.00 0.00 C ATOM 395 C ALA A 25 -3.256 -13.173 -7.324 1.00 0.00 C ATOM 396 O ALA A 25 -3.668 -14.329 -7.231 1.00 0.00 O ATOM 397 CB ALA A 25 -4.936 -11.339 -7.067 1.00 0.00 C ATOM 0 H ALA A 25 -2.799 -10.228 -6.496 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.144 -12.546 -5.491 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.721 -12.049 -7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.334 -10.594 -6.378 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.581 -10.844 -7.971 1.00 0.00 H new ATOM 403 N ASP A 26 -2.342 -12.800 -8.215 1.00 0.00 N ATOM 404 CA ASP A 26 -1.753 -13.750 -9.150 1.00 0.00 C ATOM 405 C ASP A 26 -0.590 -14.494 -8.504 1.00 0.00 C ATOM 406 O ASP A 26 -0.284 -15.629 -8.872 1.00 0.00 O ATOM 407 CB ASP A 26 -1.274 -13.027 -10.410 1.00 0.00 C ATOM 408 CG ASP A 26 -2.424 -12.513 -11.253 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.485 -13.173 -11.275 1.00 0.00 O ATOM 410 OD2 ASP A 26 -2.265 -11.452 -11.892 1.00 0.00 O ATOM 0 H ASP A 26 -1.994 -11.846 -8.308 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.519 -14.475 -9.425 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.634 -12.192 -10.125 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.665 -13.706 -11.006 1.00 0.00 H new ATOM 415 N GLY A 27 0.052 -13.850 -7.535 1.00 0.00 N ATOM 416 CA GLY A 27 1.171 -14.467 -6.849 1.00 0.00 C ATOM 417 C GLY A 27 2.482 -13.754 -7.119 1.00 0.00 C ATOM 418 O GLY A 27 3.548 -14.369 -7.085 1.00 0.00 O ATOM 0 H GLY A 27 -0.183 -12.911 -7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.978 -14.471 -5.776 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.256 -15.508 -7.162 1.00 0.00 H new ATOM 422 N GLU A 28 2.404 -12.455 -7.387 1.00 0.00 N ATOM 423 CA GLU A 28 3.593 -11.660 -7.661 1.00 0.00 C ATOM 424 C GLU A 28 4.141 -11.042 -6.381 1.00 0.00 C ATOM 425 O GLU A 28 3.429 -10.926 -5.383 1.00 0.00 O ATOM 426 CB GLU A 28 3.271 -10.557 -8.670 1.00 0.00 C ATOM 427 CG GLU A 28 2.641 -11.074 -9.951 1.00 0.00 C ATOM 428 CD GLU A 28 3.242 -10.445 -11.193 1.00 0.00 C ATOM 429 OE1 GLU A 28 4.434 -10.075 -11.153 1.00 0.00 O ATOM 430 OE2 GLU A 28 2.520 -10.324 -12.206 1.00 0.00 O ATOM 0 H GLU A 28 1.529 -11.931 -7.420 1.00 0.00 H new ATOM 0 HA GLU A 28 4.352 -12.321 -8.080 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.596 -9.838 -8.207 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.188 -10.021 -8.916 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.764 -12.156 -10.001 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.569 -10.875 -9.930 1.00 0.00 H new ATOM 437 N ASP A 29 5.407 -10.646 -6.416 1.00 0.00 N ATOM 438 CA ASP A 29 6.036 -10.016 -5.263 1.00 0.00 C ATOM 439 C ASP A 29 5.430 -8.636 -5.027 1.00 0.00 C ATOM 440 O ASP A 29 5.600 -7.733 -5.846 1.00 0.00 O ATOM 441 CB ASP A 29 7.546 -9.894 -5.480 1.00 0.00 C ATOM 442 CG ASP A 29 8.323 -10.972 -4.750 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.748 -11.602 -3.837 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.505 -11.186 -5.091 1.00 0.00 O ATOM 0 H ASP A 29 6.016 -10.750 -7.227 1.00 0.00 H new ATOM 0 HA ASP A 29 5.858 -10.638 -4.386 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.763 -9.952 -6.547 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.881 -8.914 -5.140 1.00 0.00 H new ATOM 449 N PRO A 30 4.676 -8.459 -3.928 1.00 0.00 N ATOM 450 CA PRO A 30 4.041 -7.176 -3.623 1.00 0.00 C ATOM 451 C PRO A 30 5.052 -6.041 -3.599 1.00 0.00 C ATOM 452 O PRO A 30 4.819 -4.979 -4.176 1.00 0.00 O ATOM 453 CB PRO A 30 3.425 -7.387 -2.240 1.00 0.00 C ATOM 454 CG PRO A 30 3.284 -8.866 -2.100 1.00 0.00 C ATOM 455 CD PRO A 30 4.408 -9.470 -2.892 1.00 0.00 C ATOM 0 HA PRO A 30 3.305 -6.893 -4.376 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.063 -6.976 -1.457 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.459 -6.889 -2.158 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.340 -9.165 -1.053 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.318 -9.202 -2.476 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.285 -9.651 -2.271 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.123 -10.427 -3.329 1.00 0.00 H new ATOM 463 N LYS A 31 6.198 -6.285 -2.965 1.00 0.00 N ATOM 464 CA LYS A 31 7.261 -5.288 -2.902 1.00 0.00 C ATOM 465 C LYS A 31 7.540 -4.726 -4.291 1.00 0.00 C ATOM 466 O LYS A 31 7.783 -3.530 -4.452 1.00 0.00 O ATOM 467 CB LYS A 31 8.532 -5.893 -2.309 1.00 0.00 C ATOM 468 CG LYS A 31 8.996 -5.198 -1.039 1.00 0.00 C ATOM 469 CD LYS A 31 10.392 -5.646 -0.636 1.00 0.00 C ATOM 470 CE LYS A 31 11.459 -4.966 -1.480 1.00 0.00 C ATOM 471 NZ LYS A 31 12.770 -4.904 -0.776 1.00 0.00 N ATOM 0 H LYS A 31 6.412 -7.162 -2.490 1.00 0.00 H new ATOM 0 HA LYS A 31 6.933 -4.475 -2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.358 -6.947 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.328 -5.846 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 31 8.989 -4.119 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.297 -5.411 -0.230 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.559 -5.418 0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.474 -6.727 -0.745 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.577 -5.506 -2.420 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.134 -3.956 -1.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.469 -4.433 -1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.664 -4.367 0.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.093 -5.868 -0.559 1.00 0.00 H new ATOM 485 N ASP A 32 7.460 -5.592 -5.296 1.00 0.00 N ATOM 486 CA ASP A 32 7.626 -5.165 -6.675 1.00 0.00 C ATOM 487 C ASP A 32 6.516 -4.190 -7.033 1.00 0.00 C ATOM 488 O ASP A 32 6.757 -3.135 -7.624 1.00 0.00 O ATOM 489 CB ASP A 32 7.595 -6.367 -7.621 1.00 0.00 C ATOM 490 CG ASP A 32 8.726 -6.340 -8.630 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.868 -6.673 -8.251 1.00 0.00 O ATOM 492 OD2 ASP A 32 8.468 -5.988 -9.801 1.00 0.00 O ATOM 0 H ASP A 32 7.282 -6.590 -5.179 1.00 0.00 H new ATOM 0 HA ASP A 32 8.594 -4.675 -6.782 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.654 -7.286 -7.038 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.642 -6.385 -8.149 1.00 0.00 H new ATOM 497 N VAL A 33 5.298 -4.533 -6.625 1.00 0.00 N ATOM 498 CA VAL A 33 4.155 -3.666 -6.847 1.00 0.00 C ATOM 499 C VAL A 33 4.391 -2.320 -6.186 1.00 0.00 C ATOM 500 O VAL A 33 4.167 -1.282 -6.792 1.00 0.00 O ATOM 501 CB VAL A 33 2.853 -4.266 -6.288 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.658 -3.421 -6.711 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.689 -5.710 -6.739 1.00 0.00 C ATOM 0 H VAL A 33 5.081 -5.404 -6.140 1.00 0.00 H new ATOM 0 HA VAL A 33 4.045 -3.552 -7.925 1.00 0.00 H new ATOM 0 HB VAL A 33 2.906 -4.261 -5.199 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.744 -3.857 -6.309 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.776 -2.407 -6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.599 -3.394 -7.799 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.762 -6.115 -6.333 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.656 -5.750 -7.828 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.531 -6.301 -6.380 1.00 0.00 H new ATOM 513 N LEU A 34 4.867 -2.348 -4.944 1.00 0.00 N ATOM 514 CA LEU A 34 5.148 -1.121 -4.202 1.00 0.00 C ATOM 515 C LEU A 34 5.948 -0.152 -5.059 1.00 0.00 C ATOM 516 O LEU A 34 5.751 1.063 -4.995 1.00 0.00 O ATOM 517 CB LEU A 34 5.917 -1.434 -2.919 1.00 0.00 C ATOM 518 CG LEU A 34 5.058 -1.890 -1.737 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.361 -0.698 -1.100 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.038 -2.927 -2.178 1.00 0.00 C ATOM 0 H LEU A 34 5.066 -3.206 -4.430 1.00 0.00 H new ATOM 0 HA LEU A 34 4.197 -0.658 -3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.651 -2.211 -3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.473 -0.545 -2.622 1.00 0.00 H new ATOM 0 HG LEU A 34 5.712 -2.350 -0.996 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.754 -1.037 -0.261 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.107 0.012 -0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.722 -0.213 -1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.439 -3.236 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.387 -2.496 -2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.555 -3.793 -2.591 1.00 0.00 H new ATOM 532 N ASP A 35 6.835 -0.699 -5.880 1.00 0.00 N ATOM 533 CA ASP A 35 7.639 0.113 -6.775 1.00 0.00 C ATOM 534 C ASP A 35 6.747 0.773 -7.821 1.00 0.00 C ATOM 535 O ASP A 35 6.956 1.926 -8.199 1.00 0.00 O ATOM 536 CB ASP A 35 8.708 -0.742 -7.458 1.00 0.00 C ATOM 537 CG ASP A 35 9.977 0.037 -7.743 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.872 1.210 -8.159 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.075 -0.525 -7.551 1.00 0.00 O ATOM 0 H ASP A 35 7.014 -1.701 -5.942 1.00 0.00 H new ATOM 0 HA ASP A 35 8.137 0.888 -6.192 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.944 -1.597 -6.825 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.310 -1.138 -8.393 1.00 0.00 H new ATOM 544 N ASP A 36 5.732 0.034 -8.262 1.00 0.00 N ATOM 545 CA ASP A 36 4.777 0.539 -9.243 1.00 0.00 C ATOM 546 C ASP A 36 3.698 1.380 -8.564 1.00 0.00 C ATOM 547 O ASP A 36 3.268 2.405 -9.092 1.00 0.00 O ATOM 548 CB ASP A 36 4.131 -0.624 -9.999 1.00 0.00 C ATOM 549 CG ASP A 36 4.602 -0.711 -11.439 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.362 0.249 -12.200 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.207 -1.741 -11.804 1.00 0.00 O ATOM 0 H ASP A 36 5.550 -0.921 -7.953 1.00 0.00 H new ATOM 0 HA ASP A 36 5.316 1.170 -9.950 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.361 -1.559 -9.487 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.047 -0.509 -9.980 1.00 0.00 H new ATOM 556 N LEU A 37 3.270 0.937 -7.382 1.00 0.00 N ATOM 557 CA LEU A 37 2.254 1.645 -6.607 1.00 0.00 C ATOM 558 C LEU A 37 2.567 3.136 -6.550 1.00 0.00 C ATOM 559 O LEU A 37 1.804 3.966 -7.040 1.00 0.00 O ATOM 560 CB LEU A 37 2.192 1.084 -5.182 1.00 0.00 C ATOM 561 CG LEU A 37 1.212 -0.074 -4.964 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.844 -1.161 -4.106 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.067 0.431 -4.314 1.00 0.00 C ATOM 0 H LEU A 37 3.614 0.085 -6.939 1.00 0.00 H new ATOM 0 HA LEU A 37 1.290 1.502 -7.096 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.190 0.749 -4.900 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.924 1.894 -4.504 1.00 0.00 H new ATOM 0 HG LEU A 37 0.967 -0.502 -5.936 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.131 -1.973 -3.964 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.736 -1.544 -4.602 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.119 -0.746 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.753 -0.403 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.168 0.883 -3.351 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.534 1.175 -4.960 1.00 0.00 H new ATOM 575 N GLY A 38 3.708 3.467 -5.956 1.00 0.00 N ATOM 576 CA GLY A 38 4.119 4.853 -5.856 1.00 0.00 C ATOM 577 C GLY A 38 4.096 5.370 -4.431 1.00 0.00 C ATOM 578 O GLY A 38 3.576 6.455 -4.168 1.00 0.00 O ATOM 0 H GLY A 38 4.356 2.798 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.126 4.959 -6.260 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.462 5.468 -6.472 1.00 0.00 H new ATOM 582 N LEU A 39 4.669 4.601 -3.514 1.00 0.00 N ATOM 583 CA LEU A 39 4.722 4.993 -2.109 1.00 0.00 C ATOM 584 C LEU A 39 6.171 5.169 -1.662 1.00 0.00 C ATOM 585 O LEU A 39 6.825 4.213 -1.245 1.00 0.00 O ATOM 586 CB LEU A 39 4.018 3.949 -1.234 1.00 0.00 C ATOM 587 CG LEU A 39 2.947 3.123 -1.949 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.589 2.020 -2.770 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.961 2.541 -0.952 1.00 0.00 C ATOM 0 H LEU A 39 5.104 3.701 -3.717 1.00 0.00 H new ATOM 0 HA LEU A 39 4.204 5.945 -1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.769 3.270 -0.829 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.558 4.458 -0.387 1.00 0.00 H new ATOM 0 HG LEU A 39 2.400 3.782 -2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.813 1.442 -3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.253 2.460 -3.514 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.162 1.365 -2.114 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.209 1.958 -1.483 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.491 1.897 -0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.475 3.350 -0.407 1.00 0.00 H new ATOM 601 N LYS A 40 6.669 6.397 -1.775 1.00 0.00 N ATOM 602 CA LYS A 40 8.052 6.707 -1.424 1.00 0.00 C ATOM 603 C LYS A 40 8.452 6.084 -0.087 1.00 0.00 C ATOM 604 O LYS A 40 9.022 4.993 -0.049 1.00 0.00 O ATOM 605 CB LYS A 40 8.256 8.222 -1.379 1.00 0.00 C ATOM 606 CG LYS A 40 8.165 8.890 -2.743 1.00 0.00 C ATOM 607 CD LYS A 40 9.272 8.416 -3.670 1.00 0.00 C ATOM 608 CE LYS A 40 8.780 7.334 -4.619 1.00 0.00 C ATOM 609 NZ LYS A 40 8.531 7.865 -5.988 1.00 0.00 N ATOM 0 H LYS A 40 6.132 7.198 -2.109 1.00 0.00 H new ATOM 0 HA LYS A 40 8.692 6.277 -2.194 1.00 0.00 H new ATOM 0 HB2 LYS A 40 7.509 8.661 -0.718 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.232 8.436 -0.943 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.196 8.673 -3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.227 9.972 -2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.653 9.260 -4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 40 10.103 8.032 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.517 6.533 -4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.861 6.898 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.197 7.096 -6.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.809 8.612 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.413 8.258 -6.373 1.00 0.00 H new ATOM 623 N ARG A 41 8.174 6.790 1.007 1.00 0.00 N ATOM 624 CA ARG A 41 8.536 6.316 2.341 1.00 0.00 C ATOM 625 C ARG A 41 8.163 4.850 2.535 1.00 0.00 C ATOM 626 O ARG A 41 7.051 4.432 2.213 1.00 0.00 O ATOM 627 CB ARG A 41 7.851 7.170 3.412 1.00 0.00 C ATOM 628 CG ARG A 41 8.318 8.618 3.431 1.00 0.00 C ATOM 629 CD ARG A 41 9.833 8.721 3.367 1.00 0.00 C ATOM 630 NE ARG A 41 10.347 9.785 4.225 1.00 0.00 N ATOM 631 CZ ARG A 41 10.098 11.076 4.026 1.00 0.00 C ATOM 632 NH1 ARG A 41 9.345 11.458 3.002 1.00 0.00 N ATOM 633 NH2 ARG A 41 10.602 11.985 4.848 1.00 0.00 N ATOM 0 H ARG A 41 7.699 7.693 0.996 1.00 0.00 H new ATOM 0 HA ARG A 41 9.618 6.407 2.440 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.774 7.147 3.248 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.034 6.726 4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.881 9.152 2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.958 9.105 4.338 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.274 7.770 3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 41 10.140 8.905 2.338 1.00 0.00 H new ATOM 0 HE ARG A 41 10.929 9.524 5.021 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.957 10.761 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.155 12.449 2.850 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.182 11.695 5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.410 12.975 4.694 1.00 0.00 H new ATOM 647 N TYR A 42 9.099 4.075 3.075 1.00 0.00 N ATOM 648 CA TYR A 42 8.867 2.659 3.332 1.00 0.00 C ATOM 649 C TYR A 42 7.948 2.475 4.534 1.00 0.00 C ATOM 650 O TYR A 42 7.246 1.468 4.643 1.00 0.00 O ATOM 651 CB TYR A 42 10.195 1.935 3.573 1.00 0.00 C ATOM 652 CG TYR A 42 10.164 0.468 3.203 1.00 0.00 C ATOM 653 CD1 TYR A 42 9.385 -0.432 3.919 1.00 0.00 C ATOM 654 CD2 TYR A 42 10.915 -0.015 2.138 1.00 0.00 C ATOM 655 CE1 TYR A 42 9.356 -1.773 3.585 1.00 0.00 C ATOM 656 CE2 TYR A 42 10.890 -1.354 1.798 1.00 0.00 C ATOM 657 CZ TYR A 42 10.110 -2.229 2.524 1.00 0.00 C ATOM 658 OH TYR A 42 10.082 -3.563 2.188 1.00 0.00 O ATOM 0 H TYR A 42 10.026 4.405 3.343 1.00 0.00 H new ATOM 0 HA TYR A 42 8.385 2.228 2.455 1.00 0.00 H new ATOM 0 HB2 TYR A 42 10.978 2.429 2.998 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.465 2.030 4.625 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.793 -0.078 4.750 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.528 0.667 1.567 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.746 -2.460 4.152 1.00 0.00 H new ATOM 0 HE2 TYR A 42 11.479 -1.714 0.967 1.00 0.00 H new ATOM 0 HH TYR A 42 9.208 -3.941 2.421 1.00 0.00 H new ATOM 668 N CYS A 43 7.945 3.461 5.427 1.00 0.00 N ATOM 669 CA CYS A 43 7.100 3.416 6.615 1.00 0.00 C ATOM 670 C CYS A 43 5.662 3.063 6.242 1.00 0.00 C ATOM 671 O CYS A 43 4.921 2.499 7.047 1.00 0.00 O ATOM 672 CB CYS A 43 7.139 4.761 7.344 1.00 0.00 C ATOM 673 SG CYS A 43 6.428 6.133 6.406 1.00 0.00 S ATOM 0 H CYS A 43 8.519 4.301 5.350 1.00 0.00 H new ATOM 0 HA CYS A 43 7.484 2.642 7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.604 4.665 8.289 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.174 5.000 7.587 1.00 0.00 H new ATOM 0 HG CYS A 43 5.250 6.417 6.878 1.00 0.00 H new ATOM 678 N CYS A 44 5.286 3.383 5.008 1.00 0.00 N ATOM 679 CA CYS A 44 3.949 3.083 4.511 1.00 0.00 C ATOM 680 C CYS A 44 3.886 1.655 3.979 1.00 0.00 C ATOM 681 O CYS A 44 3.078 0.848 4.436 1.00 0.00 O ATOM 682 CB CYS A 44 3.549 4.070 3.406 1.00 0.00 C ATOM 683 SG CYS A 44 4.218 5.737 3.615 1.00 0.00 S ATOM 0 H CYS A 44 5.890 3.851 4.333 1.00 0.00 H new ATOM 0 HA CYS A 44 3.248 3.182 5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.882 3.676 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.461 4.131 3.366 1.00 0.00 H new ATOM 0 HG CYS A 44 4.967 5.774 4.677 1.00 0.00 H new ATOM 688 N ARG A 45 4.765 1.342 3.029 1.00 0.00 N ATOM 689 CA ARG A 45 4.804 0.010 2.431 1.00 0.00 C ATOM 690 C ARG A 45 4.768 -1.080 3.494 1.00 0.00 C ATOM 691 O ARG A 45 3.868 -1.911 3.498 1.00 0.00 O ATOM 692 CB ARG A 45 6.059 -0.159 1.575 1.00 0.00 C ATOM 693 CG ARG A 45 6.339 1.024 0.668 1.00 0.00 C ATOM 694 CD ARG A 45 7.343 0.669 -0.416 1.00 0.00 C ATOM 695 NE ARG A 45 8.606 1.382 -0.246 1.00 0.00 N ATOM 696 CZ ARG A 45 9.680 1.165 -0.997 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.644 0.259 -1.965 1.00 0.00 N ATOM 698 NH2 ARG A 45 10.792 1.854 -0.782 1.00 0.00 N ATOM 0 H ARG A 45 5.458 1.992 2.658 1.00 0.00 H new ATOM 0 HA ARG A 45 3.919 -0.088 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.917 -0.316 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.955 -1.057 0.966 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.409 1.360 0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.720 1.856 1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.528 -0.405 -0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.921 0.906 -1.393 1.00 0.00 H new ATOM 0 HE ARG A 45 8.667 2.086 0.490 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.790 -0.273 -2.134 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.470 0.094 -2.540 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.824 2.552 -0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.616 1.686 -1.360 1.00 0.00 H new ATOM 712 N ARG A 46 5.764 -1.075 4.387 1.00 0.00 N ATOM 713 CA ARG A 46 5.868 -2.082 5.449 1.00 0.00 C ATOM 714 C ARG A 46 4.503 -2.458 6.013 1.00 0.00 C ATOM 715 O ARG A 46 4.211 -3.634 6.235 1.00 0.00 O ATOM 716 CB ARG A 46 6.752 -1.565 6.581 1.00 0.00 C ATOM 717 CG ARG A 46 6.129 -0.413 7.352 1.00 0.00 C ATOM 718 CD ARG A 46 7.082 0.131 8.402 1.00 0.00 C ATOM 719 NE ARG A 46 8.336 0.597 7.817 1.00 0.00 N ATOM 720 CZ ARG A 46 9.359 1.049 8.534 1.00 0.00 C ATOM 721 NH1 ARG A 46 9.276 1.096 9.857 1.00 0.00 N ATOM 722 NH2 ARG A 46 10.468 1.454 7.930 1.00 0.00 N ATOM 0 H ARG A 46 6.512 -0.382 4.395 1.00 0.00 H new ATOM 0 HA ARG A 46 6.312 -2.973 5.005 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.963 -2.383 7.270 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.708 -1.242 6.168 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.854 0.383 6.660 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.210 -0.749 7.832 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.603 0.953 8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.292 -0.646 9.137 1.00 0.00 H new ATOM 0 HE ARG A 46 8.432 0.574 6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.425 0.785 10.326 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.063 1.443 10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.537 1.419 6.913 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.252 1.801 8.483 1.00 0.00 H new ATOM 736 N MET A 47 3.669 -1.452 6.235 1.00 0.00 N ATOM 737 CA MET A 47 2.334 -1.675 6.761 1.00 0.00 C ATOM 738 C MET A 47 1.413 -2.216 5.676 1.00 0.00 C ATOM 739 O MET A 47 0.587 -3.094 5.921 1.00 0.00 O ATOM 740 CB MET A 47 1.765 -0.372 7.322 1.00 0.00 C ATOM 741 CG MET A 47 2.751 0.396 8.187 1.00 0.00 C ATOM 742 SD MET A 47 1.982 1.765 9.071 1.00 0.00 S ATOM 743 CE MET A 47 1.368 2.751 7.708 1.00 0.00 C ATOM 0 H MET A 47 3.896 -0.473 6.058 1.00 0.00 H new ATOM 0 HA MET A 47 2.399 -2.411 7.562 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.448 0.263 6.495 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.875 -0.597 7.910 1.00 0.00 H new ATOM 0 HG2 MET A 47 3.205 -0.286 8.906 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.556 0.780 7.560 1.00 0.00 H new ATOM 0 HE1 MET A 47 1.837 3.735 7.731 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.606 2.257 6.766 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.287 2.862 7.797 1.00 0.00 H new ATOM 753 N LEU A 48 1.572 -1.683 4.470 1.00 0.00 N ATOM 754 CA LEU A 48 0.756 -2.086 3.334 1.00 0.00 C ATOM 755 C LEU A 48 1.160 -3.457 2.798 1.00 0.00 C ATOM 756 O LEU A 48 0.355 -4.389 2.805 1.00 0.00 O ATOM 757 CB LEU A 48 0.854 -1.045 2.218 1.00 0.00 C ATOM 758 CG LEU A 48 0.712 0.404 2.680 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.542 1.331 1.806 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.746 0.830 2.674 1.00 0.00 C ATOM 0 H LEU A 48 2.264 -0.966 4.254 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.275 -2.155 3.682 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.815 -1.159 1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.082 -1.253 1.477 1.00 0.00 H new ATOM 0 HG LEU A 48 1.084 0.472 3.702 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.426 2.358 2.152 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.592 1.044 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.204 1.256 0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.824 1.865 3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.147 0.742 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.315 0.189 3.347 1.00 0.00 H new ATOM 772 N ILE A 49 2.401 -3.581 2.314 1.00 0.00 N ATOM 773 CA ILE A 49 2.876 -4.847 1.740 1.00 0.00 C ATOM 774 C ILE A 49 2.422 -6.046 2.569 1.00 0.00 C ATOM 775 O ILE A 49 2.200 -7.134 2.038 1.00 0.00 O ATOM 776 CB ILE A 49 4.411 -4.892 1.594 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.094 -4.134 2.729 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.829 -4.317 0.254 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.326 -4.829 3.265 1.00 0.00 C ATOM 0 H ILE A 49 3.090 -2.829 2.307 1.00 0.00 H new ATOM 0 HA ILE A 49 2.432 -4.903 0.746 1.00 0.00 H new ATOM 0 HB ILE A 49 4.724 -5.935 1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.372 -3.141 2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.382 -3.996 3.543 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.915 -4.355 0.164 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.378 -4.900 -0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.495 -3.282 0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.759 -4.233 4.069 1.00 0.00 H new ATOM 0 HD12 ILE A 49 6.051 -5.812 3.649 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.057 -4.943 2.464 1.00 0.00 H new ATOM 791 N SER A 50 2.265 -5.831 3.870 1.00 0.00 N ATOM 792 CA SER A 50 1.815 -6.884 4.768 1.00 0.00 C ATOM 793 C SER A 50 0.290 -6.932 4.833 1.00 0.00 C ATOM 794 O SER A 50 -0.337 -7.837 4.283 1.00 0.00 O ATOM 795 CB SER A 50 2.390 -6.668 6.169 1.00 0.00 C ATOM 796 OG SER A 50 3.670 -7.261 6.293 1.00 0.00 O ATOM 0 H SER A 50 2.443 -4.936 4.325 1.00 0.00 H new ATOM 0 HA SER A 50 2.173 -7.837 4.378 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.459 -5.600 6.376 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.715 -7.094 6.912 1.00 0.00 H new ATOM 0 HG SER A 50 4.016 -7.107 7.197 1.00 0.00 H new ATOM 802 N HIS A 51 -0.297 -5.958 5.523 1.00 0.00 N ATOM 803 CA HIS A 51 -1.747 -5.899 5.690 1.00 0.00 C ATOM 804 C HIS A 51 -2.425 -5.147 4.545 1.00 0.00 C ATOM 805 O HIS A 51 -3.251 -5.709 3.827 1.00 0.00 O ATOM 806 CB HIS A 51 -2.091 -5.230 7.022 1.00 0.00 C ATOM 807 CG HIS A 51 -3.528 -5.383 7.415 1.00 0.00 C ATOM 808 ND1 HIS A 51 -4.585 -5.805 6.677 1.00 0.00 N flip ATOM 809 CD2 HIS A 51 -3.958 -5.082 8.686 1.00 0.00 C flip ATOM 810 CE1 HIS A 51 -5.680 -5.763 7.501 1.00 0.00 C flip ATOM 811 NE2 HIS A 51 -5.257 -5.325 8.696 1.00 0.00 N flip ATOM 0 H HIS A 51 0.210 -5.198 5.976 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.120 -6.923 5.682 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.462 -5.653 7.805 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -1.851 -4.169 6.959 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -3.357 -4.721 9.508 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -6.692 -6.032 7.238 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -5.860 -5.196 9.508 1.00 0.00 H new ATOM 819 N VAL A 52 -2.103 -3.861 4.412 1.00 0.00 N ATOM 820 CA VAL A 52 -2.714 -3.006 3.392 1.00 0.00 C ATOM 821 C VAL A 52 -4.230 -3.200 3.352 1.00 0.00 C ATOM 822 O VAL A 52 -4.766 -3.859 2.462 1.00 0.00 O ATOM 823 CB VAL A 52 -2.112 -3.242 1.988 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.166 -4.712 1.598 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.807 -2.377 0.947 1.00 0.00 C ATOM 0 H VAL A 52 -1.419 -3.385 5.001 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.494 -1.977 3.676 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.062 -2.951 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.735 -4.841 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.600 -5.301 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.203 -5.048 1.589 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.366 -2.561 -0.032 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.868 -2.624 0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.686 -1.326 1.208 1.00 0.00 H new