USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 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 160:sc= 0.743 USER MOD Set 1.2: A 9 CYS SG : rot 121:sc= 0.576 USER MOD Set 1.3: A 43 CYS SG : rot 45:sc= -0.83 USER MOD Set 1.4: A 44 CYS SG : rot -35:sc= 0.318 USER MOD Single : A 8 SER OG : rot -37:sc= 1.27 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.038) USER MOD Single : A 20 TYR OH : rot -161:sc= 0.683 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+ 166:sc= 0 (180deg=-0.121) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 157:sc= -3.57! (180deg=-5.93!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc=-0.00175 X(o=-0.0018,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 91 N CYS A 6 -0.062 5.827 8.142 1.00 0.00 N ATOM 92 CA CYS A 6 0.632 5.957 6.869 1.00 0.00 C ATOM 93 C CYS A 6 -0.310 5.579 5.731 1.00 0.00 C ATOM 94 O CYS A 6 -1.521 5.566 5.928 1.00 0.00 O ATOM 95 CB CYS A 6 1.876 5.058 6.893 1.00 0.00 C ATOM 96 SG CYS A 6 3.324 5.834 7.650 1.00 0.00 S ATOM 0 HA CYS A 6 0.949 6.987 6.708 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.641 4.143 7.436 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.123 4.768 5.872 1.00 0.00 H new ATOM 0 HG CYS A 6 4.168 4.915 8.014 1.00 0.00 H new ATOM 101 N LEU A 7 0.252 5.289 4.553 1.00 0.00 N ATOM 102 CA LEU A 7 -0.513 4.911 3.358 1.00 0.00 C ATOM 103 C LEU A 7 -0.830 6.140 2.518 1.00 0.00 C ATOM 104 O LEU A 7 -1.860 6.207 1.849 1.00 0.00 O ATOM 105 CB LEU A 7 -1.803 4.152 3.716 1.00 0.00 C ATOM 106 CG LEU A 7 -1.655 2.902 4.611 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.199 2.577 4.938 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.446 3.086 5.890 1.00 0.00 C ATOM 0 H LEU A 7 1.260 5.310 4.400 1.00 0.00 H new ATOM 0 HA LEU A 7 0.109 4.234 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.478 4.848 4.214 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.286 3.849 2.787 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.050 2.057 4.047 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.157 1.689 5.569 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.349 2.391 4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.252 3.418 5.464 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.337 2.200 6.516 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.072 3.958 6.427 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.499 3.232 5.649 1.00 0.00 H new ATOM 120 N SER A 8 0.087 7.100 2.541 1.00 0.00 N ATOM 121 CA SER A 8 -0.063 8.335 1.781 1.00 0.00 C ATOM 122 C SER A 8 1.127 9.259 2.022 1.00 0.00 C ATOM 123 O SER A 8 1.936 9.495 1.125 1.00 0.00 O ATOM 124 CB SER A 8 -1.363 9.043 2.168 1.00 0.00 C ATOM 125 OG SER A 8 -2.048 9.514 1.021 1.00 0.00 O ATOM 0 H SER A 8 0.949 7.045 3.083 1.00 0.00 H new ATOM 0 HA SER A 8 -0.101 8.084 0.721 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.004 8.357 2.722 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.142 9.879 2.832 1.00 0.00 H new ATOM 0 HG SER A 8 -1.399 9.840 0.363 1.00 0.00 H new ATOM 131 N CYS A 9 1.232 9.770 3.245 1.00 0.00 N ATOM 132 CA CYS A 9 2.330 10.655 3.618 1.00 0.00 C ATOM 133 C CYS A 9 2.523 11.764 2.586 1.00 0.00 C ATOM 134 O CYS A 9 3.618 12.310 2.447 1.00 0.00 O ATOM 135 CB CYS A 9 3.625 9.855 3.768 1.00 0.00 C ATOM 136 SG CYS A 9 3.848 9.108 5.400 1.00 0.00 S ATOM 0 H CYS A 9 0.568 9.585 3.997 1.00 0.00 H new ATOM 0 HA CYS A 9 2.078 11.117 4.572 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.642 9.067 3.015 1.00 0.00 H new ATOM 0 HB3 CYS A 9 4.471 10.511 3.562 1.00 0.00 H new ATOM 0 HG CYS A 9 3.946 7.818 5.277 1.00 0.00 H new ATOM 141 N GLY A 10 1.454 12.100 1.872 1.00 0.00 N ATOM 142 CA GLY A 10 1.533 13.145 0.867 1.00 0.00 C ATOM 143 C GLY A 10 1.282 12.624 -0.531 1.00 0.00 C ATOM 144 O GLY A 10 0.935 13.387 -1.433 1.00 0.00 O ATOM 0 H GLY A 10 0.535 11.668 1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.805 13.922 1.098 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.518 13.609 0.907 1.00 0.00 H new ATOM 148 N LYS A 11 1.466 11.323 -0.716 1.00 0.00 N ATOM 149 CA LYS A 11 1.269 10.706 -2.020 1.00 0.00 C ATOM 150 C LYS A 11 0.036 9.808 -2.027 1.00 0.00 C ATOM 151 O LYS A 11 -0.454 9.400 -0.973 1.00 0.00 O ATOM 152 CB LYS A 11 2.506 9.900 -2.415 1.00 0.00 C ATOM 153 CG LYS A 11 3.278 10.518 -3.566 1.00 0.00 C ATOM 154 CD LYS A 11 3.612 11.969 -3.281 1.00 0.00 C ATOM 155 CE LYS A 11 4.793 12.445 -4.111 1.00 0.00 C ATOM 156 NZ LYS A 11 6.046 12.518 -3.309 1.00 0.00 N ATOM 0 H LYS A 11 1.751 10.676 0.019 1.00 0.00 H new ATOM 0 HA LYS A 11 1.112 11.502 -2.748 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.164 9.810 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.201 8.890 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.197 9.956 -3.735 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.690 10.450 -4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.743 12.591 -3.494 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.839 12.089 -2.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.940 11.769 -4.953 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.571 13.428 -4.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.826 12.847 -3.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.915 13.183 -2.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.273 11.575 -2.933 1.00 0.00 H new ATOM 170 N PRO A 12 -0.484 9.494 -3.223 1.00 0.00 N ATOM 171 CA PRO A 12 -1.665 8.663 -3.383 1.00 0.00 C ATOM 172 C PRO A 12 -1.327 7.187 -3.562 1.00 0.00 C ATOM 173 O PRO A 12 -0.585 6.817 -4.471 1.00 0.00 O ATOM 174 CB PRO A 12 -2.286 9.227 -4.656 1.00 0.00 C ATOM 175 CG PRO A 12 -1.132 9.731 -5.469 1.00 0.00 C ATOM 176 CD PRO A 12 0.029 9.945 -4.525 1.00 0.00 C ATOM 0 HA PRO A 12 -2.316 8.690 -2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.842 8.460 -5.195 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.988 10.030 -4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.868 9.013 -6.246 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.394 10.662 -5.971 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.903 9.370 -4.831 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.331 10.992 -4.494 1.00 0.00 H new ATOM 184 N VAL A 13 -1.881 6.347 -2.693 1.00 0.00 N ATOM 185 CA VAL A 13 -1.647 4.909 -2.768 1.00 0.00 C ATOM 186 C VAL A 13 -2.963 4.136 -2.897 1.00 0.00 C ATOM 187 O VAL A 13 -2.989 2.919 -2.734 1.00 0.00 O ATOM 188 CB VAL A 13 -0.867 4.401 -1.533 1.00 0.00 C ATOM 189 CG1 VAL A 13 0.379 5.243 -1.306 1.00 0.00 C ATOM 190 CG2 VAL A 13 -1.745 4.404 -0.288 1.00 0.00 C ATOM 0 H VAL A 13 -2.494 6.636 -1.931 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.047 4.731 -3.660 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.563 3.373 -1.728 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.915 4.871 -0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.025 5.181 -2.182 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.091 6.281 -1.140 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.169 4.042 0.564 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.090 5.419 -0.088 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.605 3.754 -0.448 1.00 0.00 H new ATOM 200 N SER A 14 -4.052 4.846 -3.188 1.00 0.00 N ATOM 201 CA SER A 14 -5.359 4.214 -3.325 1.00 0.00 C ATOM 202 C SER A 14 -5.517 3.571 -4.699 1.00 0.00 C ATOM 203 O SER A 14 -5.608 2.350 -4.817 1.00 0.00 O ATOM 204 CB SER A 14 -6.470 5.242 -3.102 1.00 0.00 C ATOM 205 OG SER A 14 -6.124 6.153 -2.073 1.00 0.00 O ATOM 0 H SER A 14 -4.053 5.856 -3.333 1.00 0.00 H new ATOM 0 HA SER A 14 -5.435 3.432 -2.569 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.656 5.787 -4.027 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.396 4.730 -2.842 1.00 0.00 H new ATOM 0 HG SER A 14 -6.850 6.800 -1.952 1.00 0.00 H new ATOM 211 N ALA A 15 -5.551 4.402 -5.733 1.00 0.00 N ATOM 212 CA ALA A 15 -5.706 3.920 -7.100 1.00 0.00 C ATOM 213 C ALA A 15 -4.648 2.876 -7.446 1.00 0.00 C ATOM 214 O ALA A 15 -4.825 2.087 -8.374 1.00 0.00 O ATOM 215 CB ALA A 15 -5.640 5.082 -8.078 1.00 0.00 C ATOM 0 H ALA A 15 -5.473 5.416 -5.651 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.683 3.444 -7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.757 4.708 -9.095 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.439 5.789 -7.857 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.676 5.582 -7.984 1.00 0.00 H new ATOM 221 N TYR A 16 -3.548 2.877 -6.700 1.00 0.00 N ATOM 222 CA TYR A 16 -2.460 1.945 -6.949 1.00 0.00 C ATOM 223 C TYR A 16 -2.689 0.617 -6.235 1.00 0.00 C ATOM 224 O TYR A 16 -2.211 -0.427 -6.683 1.00 0.00 O ATOM 225 CB TYR A 16 -1.136 2.564 -6.507 1.00 0.00 C ATOM 226 CG TYR A 16 -0.476 3.388 -7.587 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.124 2.779 -8.682 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.471 4.775 -7.523 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.727 3.527 -9.674 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.128 5.532 -8.513 1.00 0.00 C ATOM 231 CZ TYR A 16 0.724 4.904 -9.586 1.00 0.00 C ATOM 232 OH TYR A 16 1.320 5.654 -10.573 1.00 0.00 O ATOM 0 H TYR A 16 -3.389 3.513 -5.919 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.424 1.743 -8.019 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.310 3.193 -5.634 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.456 1.770 -6.198 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.119 1.702 -8.759 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.942 5.270 -6.687 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.198 3.037 -10.513 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.129 6.610 -8.446 1.00 0.00 H new ATOM 0 HH TYR A 16 1.229 6.606 -10.360 1.00 0.00 H new ATOM 242 N PHE A 17 -3.430 0.654 -5.131 1.00 0.00 N ATOM 243 CA PHE A 17 -3.734 -0.561 -4.377 1.00 0.00 C ATOM 244 C PHE A 17 -4.243 -1.658 -5.306 1.00 0.00 C ATOM 245 O PHE A 17 -4.013 -2.844 -5.066 1.00 0.00 O ATOM 246 CB PHE A 17 -4.775 -0.275 -3.288 1.00 0.00 C ATOM 247 CG PHE A 17 -4.199 0.122 -1.951 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.852 0.436 -1.802 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.018 0.174 -0.833 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.344 0.803 -0.569 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.513 0.535 0.401 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.177 0.850 0.533 1.00 0.00 C ATOM 0 H PHE A 17 -3.830 1.507 -4.739 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.814 -0.902 -3.903 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.434 0.521 -3.635 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.392 -1.163 -3.153 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.196 0.393 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.065 -0.071 -0.929 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.298 1.052 -0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.164 0.571 1.262 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.782 1.133 1.497 1.00 0.00 H new ATOM 262 N ASN A 18 -4.922 -1.254 -6.374 1.00 0.00 N ATOM 263 CA ASN A 18 -5.432 -2.205 -7.353 1.00 0.00 C ATOM 264 C ASN A 18 -4.283 -3.011 -7.944 1.00 0.00 C ATOM 265 O ASN A 18 -4.423 -4.202 -8.224 1.00 0.00 O ATOM 266 CB ASN A 18 -6.193 -1.478 -8.463 1.00 0.00 C ATOM 267 CG ASN A 18 -7.295 -2.330 -9.064 1.00 0.00 C ATOM 268 OD1 ASN A 18 -7.137 -3.539 -9.236 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.418 -1.701 -9.388 1.00 0.00 N ATOM 0 H ASN A 18 -5.131 -0.278 -6.583 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.121 -2.885 -6.851 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.624 -0.560 -8.063 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.495 -1.186 -9.247 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.194 -2.221 -9.797 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.505 -0.697 -9.228 1.00 0.00 H new ATOM 276 N GLU A 19 -3.141 -2.353 -8.114 1.00 0.00 N ATOM 277 CA GLU A 19 -1.951 -3.009 -8.638 1.00 0.00 C ATOM 278 C GLU A 19 -1.486 -4.095 -7.679 1.00 0.00 C ATOM 279 O GLU A 19 -1.366 -5.263 -8.052 1.00 0.00 O ATOM 280 CB GLU A 19 -0.834 -1.985 -8.856 1.00 0.00 C ATOM 281 CG GLU A 19 0.187 -2.411 -9.897 1.00 0.00 C ATOM 282 CD GLU A 19 -0.397 -2.476 -11.293 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.497 -1.921 -11.503 1.00 0.00 O ATOM 284 OE2 GLU A 19 0.244 -3.080 -12.179 1.00 0.00 O ATOM 0 H GLU A 19 -3.016 -1.365 -7.896 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.197 -3.467 -9.596 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.276 -1.036 -9.160 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.323 -1.810 -7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.022 -1.711 -9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.588 -3.389 -9.629 1.00 0.00 H new ATOM 291 N TYR A 20 -1.252 -3.704 -6.432 1.00 0.00 N ATOM 292 CA TYR A 20 -0.841 -4.644 -5.396 1.00 0.00 C ATOM 293 C TYR A 20 -1.786 -5.837 -5.356 1.00 0.00 C ATOM 294 O TYR A 20 -1.355 -6.990 -5.342 1.00 0.00 O ATOM 295 CB TYR A 20 -0.820 -3.942 -4.034 1.00 0.00 C ATOM 296 CG TYR A 20 -0.671 -4.879 -2.856 1.00 0.00 C ATOM 297 CD1 TYR A 20 -1.771 -5.545 -2.331 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.569 -5.100 -2.273 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.639 -6.404 -1.257 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.708 -5.954 -1.195 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.398 -6.607 -0.693 1.00 0.00 C ATOM 302 OH TYR A 20 -0.263 -7.460 0.378 1.00 0.00 O ATOM 0 H TYR A 20 -1.340 -2.739 -6.113 1.00 0.00 H new ATOM 0 HA TYR A 20 0.162 -5.004 -5.627 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.001 -3.225 -4.020 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.742 -3.373 -3.917 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.746 -5.389 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.439 -4.597 -2.668 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.505 -6.914 -0.861 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.679 -6.109 -0.748 1.00 0.00 H new ATOM 0 HH TYR A 20 0.575 -7.266 0.847 1.00 0.00 H new ATOM 312 N GLN A 21 -3.080 -5.546 -5.340 1.00 0.00 N ATOM 313 CA GLN A 21 -4.101 -6.586 -5.305 1.00 0.00 C ATOM 314 C GLN A 21 -3.977 -7.510 -6.513 1.00 0.00 C ATOM 315 O GLN A 21 -3.884 -8.728 -6.367 1.00 0.00 O ATOM 316 CB GLN A 21 -5.495 -5.957 -5.269 1.00 0.00 C ATOM 317 CG GLN A 21 -6.622 -6.973 -5.349 1.00 0.00 C ATOM 318 CD GLN A 21 -7.924 -6.447 -4.778 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.601 -5.626 -5.397 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.285 -6.921 -3.591 1.00 0.00 N ATOM 0 H GLN A 21 -3.449 -4.595 -5.351 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.953 -7.178 -4.402 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.601 -5.381 -4.350 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.590 -5.256 -6.098 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.775 -7.259 -6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.332 -7.875 -4.810 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.694 -7.601 -3.112 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.153 -6.605 -3.158 1.00 0.00 H new ATOM 329 N ARG A 22 -3.974 -6.920 -7.704 1.00 0.00 N ATOM 330 CA ARG A 22 -3.862 -7.688 -8.938 1.00 0.00 C ATOM 331 C ARG A 22 -2.676 -8.645 -8.880 1.00 0.00 C ATOM 332 O ARG A 22 -2.819 -9.843 -9.127 1.00 0.00 O ATOM 333 CB ARG A 22 -3.712 -6.748 -10.135 1.00 0.00 C ATOM 334 CG ARG A 22 -3.487 -7.471 -11.453 1.00 0.00 C ATOM 335 CD ARG A 22 -4.787 -8.027 -12.011 1.00 0.00 C ATOM 336 NE ARG A 22 -4.621 -9.373 -12.553 1.00 0.00 N ATOM 337 CZ ARG A 22 -5.505 -9.958 -13.353 1.00 0.00 C ATOM 338 NH1 ARG A 22 -6.611 -9.316 -13.702 1.00 0.00 N ATOM 339 NH2 ARG A 22 -5.284 -11.185 -13.805 1.00 0.00 N ATOM 0 H ARG A 22 -4.048 -5.912 -7.840 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.773 -8.274 -9.054 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -4.607 -6.132 -10.217 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.876 -6.073 -9.953 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.044 -6.785 -12.175 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.775 -8.284 -11.307 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.541 -8.044 -11.224 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.158 -7.365 -12.793 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.779 -9.893 -12.303 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.783 -8.372 -13.356 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.290 -9.766 -14.316 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.434 -11.681 -13.538 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.964 -11.632 -14.419 1.00 0.00 H new ATOM 353 N ARG A 23 -1.504 -8.108 -8.557 1.00 0.00 N ATOM 354 CA ARG A 23 -0.292 -8.914 -8.471 1.00 0.00 C ATOM 355 C ARG A 23 -0.425 -9.989 -7.397 1.00 0.00 C ATOM 356 O ARG A 23 -0.412 -11.183 -7.696 1.00 0.00 O ATOM 357 CB ARG A 23 0.915 -8.024 -8.171 1.00 0.00 C ATOM 358 CG ARG A 23 1.888 -7.914 -9.333 1.00 0.00 C ATOM 359 CD ARG A 23 1.313 -7.075 -10.462 1.00 0.00 C ATOM 360 NE ARG A 23 2.228 -6.016 -10.879 1.00 0.00 N ATOM 361 CZ ARG A 23 2.159 -5.403 -12.055 1.00 0.00 C ATOM 362 NH1 ARG A 23 1.221 -5.743 -12.930 1.00 0.00 N ATOM 363 NH2 ARG A 23 3.029 -4.448 -12.359 1.00 0.00 N ATOM 0 H ARG A 23 -1.368 -7.118 -8.351 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.144 -9.406 -9.433 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.564 -7.027 -7.905 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.441 -8.419 -7.302 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.821 -7.470 -8.987 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.128 -8.910 -9.704 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.090 -7.718 -11.314 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.370 -6.633 -10.141 1.00 0.00 H new ATOM 0 HE ARG A 23 2.962 -5.731 -10.230 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.551 -6.477 -12.700 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.170 -5.271 -13.833 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.752 -4.184 -11.689 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.975 -3.978 -13.263 1.00 0.00 H new ATOM 377 N VAL A 24 -0.553 -9.556 -6.147 1.00 0.00 N ATOM 378 CA VAL A 24 -0.684 -10.480 -5.026 1.00 0.00 C ATOM 379 C VAL A 24 -1.746 -11.539 -5.304 1.00 0.00 C ATOM 380 O VAL A 24 -1.659 -12.663 -4.810 1.00 0.00 O ATOM 381 CB VAL A 24 -1.043 -9.738 -3.726 1.00 0.00 C ATOM 382 CG1 VAL A 24 -1.133 -10.711 -2.561 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.027 -8.643 -3.438 1.00 0.00 C ATOM 0 H VAL A 24 -0.569 -8.570 -5.885 1.00 0.00 H new ATOM 0 HA VAL A 24 0.284 -10.966 -4.903 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.020 -9.271 -3.855 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.388 -10.167 -1.651 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.903 -11.455 -2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.173 -11.210 -2.429 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.297 -8.129 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.964 -9.085 -3.331 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.018 -7.929 -4.261 1.00 0.00 H new ATOM 393 N ALA A 25 -2.746 -11.174 -6.100 1.00 0.00 N ATOM 394 CA ALA A 25 -3.821 -12.097 -6.446 1.00 0.00 C ATOM 395 C ALA A 25 -3.275 -13.321 -7.173 1.00 0.00 C ATOM 396 O ALA A 25 -3.581 -14.458 -6.813 1.00 0.00 O ATOM 397 CB ALA A 25 -4.868 -11.397 -7.298 1.00 0.00 C ATOM 0 H ALA A 25 -2.834 -10.247 -6.517 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.291 -12.433 -5.522 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.663 -12.100 -7.548 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.287 -10.557 -6.743 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.406 -11.032 -8.215 1.00 0.00 H new ATOM 403 N ASP A 26 -2.463 -13.081 -8.197 1.00 0.00 N ATOM 404 CA ASP A 26 -1.869 -14.164 -8.971 1.00 0.00 C ATOM 405 C ASP A 26 -0.741 -14.831 -8.193 1.00 0.00 C ATOM 406 O ASP A 26 -0.486 -16.026 -8.348 1.00 0.00 O ATOM 407 CB ASP A 26 -1.340 -13.635 -10.306 1.00 0.00 C ATOM 408 CG ASP A 26 -2.390 -12.863 -11.080 1.00 0.00 C ATOM 409 OD1 ASP A 26 -3.342 -13.496 -11.584 1.00 0.00 O ATOM 410 OD2 ASP A 26 -2.259 -11.625 -11.184 1.00 0.00 O ATOM 0 H ASP A 26 -2.201 -12.146 -8.510 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.643 -14.907 -9.164 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.481 -12.990 -10.123 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.988 -14.471 -10.911 1.00 0.00 H new ATOM 415 N GLY A 27 -0.069 -14.052 -7.351 1.00 0.00 N ATOM 416 CA GLY A 27 1.022 -14.584 -6.558 1.00 0.00 C ATOM 417 C GLY A 27 2.347 -13.917 -6.871 1.00 0.00 C ATOM 418 O GLY A 27 3.408 -14.517 -6.697 1.00 0.00 O ATOM 0 H GLY A 27 -0.261 -13.061 -7.204 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.795 -14.454 -5.500 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.107 -15.656 -6.736 1.00 0.00 H new ATOM 422 N GLU A 28 2.287 -12.672 -7.330 1.00 0.00 N ATOM 423 CA GLU A 28 3.491 -11.925 -7.667 1.00 0.00 C ATOM 424 C GLU A 28 4.085 -11.262 -6.431 1.00 0.00 C ATOM 425 O GLU A 28 3.423 -11.135 -5.402 1.00 0.00 O ATOM 426 CB GLU A 28 3.178 -10.869 -8.725 1.00 0.00 C ATOM 427 CG GLU A 28 2.263 -11.376 -9.827 1.00 0.00 C ATOM 428 CD GLU A 28 2.582 -10.769 -11.180 1.00 0.00 C ATOM 429 OE1 GLU A 28 3.693 -11.016 -11.695 1.00 0.00 O ATOM 430 OE2 GLU A 28 1.719 -10.049 -11.725 1.00 0.00 O ATOM 0 H GLU A 28 1.417 -12.160 -7.477 1.00 0.00 H new ATOM 0 HA GLU A 28 4.224 -12.626 -8.067 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.713 -10.009 -8.243 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.111 -10.521 -9.168 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.346 -12.461 -9.892 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.229 -11.150 -9.567 1.00 0.00 H new ATOM 437 N ASP A 29 5.340 -10.841 -6.540 1.00 0.00 N ATOM 438 CA ASP A 29 6.018 -10.175 -5.436 1.00 0.00 C ATOM 439 C ASP A 29 5.450 -8.772 -5.235 1.00 0.00 C ATOM 440 O ASP A 29 5.622 -7.901 -6.089 1.00 0.00 O ATOM 441 CB ASP A 29 7.521 -10.095 -5.710 1.00 0.00 C ATOM 442 CG ASP A 29 8.273 -11.292 -5.163 1.00 0.00 C ATOM 443 OD1 ASP A 29 8.120 -11.590 -3.960 1.00 0.00 O ATOM 444 OD2 ASP A 29 9.015 -11.932 -5.937 1.00 0.00 O ATOM 0 H ASP A 29 5.907 -10.949 -7.381 1.00 0.00 H new ATOM 0 HA ASP A 29 5.854 -10.755 -4.528 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.688 -10.025 -6.785 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.921 -9.184 -5.265 1.00 0.00 H new ATOM 449 N PRO A 30 4.738 -8.535 -4.119 1.00 0.00 N ATOM 450 CA PRO A 30 4.142 -7.227 -3.841 1.00 0.00 C ATOM 451 C PRO A 30 5.182 -6.115 -3.851 1.00 0.00 C ATOM 452 O PRO A 30 4.950 -5.041 -4.399 1.00 0.00 O ATOM 453 CB PRO A 30 3.538 -7.382 -2.444 1.00 0.00 C ATOM 454 CG PRO A 30 3.374 -8.852 -2.252 1.00 0.00 C ATOM 455 CD PRO A 30 4.473 -9.504 -3.044 1.00 0.00 C ATOM 0 HA PRO A 30 3.408 -6.948 -4.597 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.191 -6.956 -1.683 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.581 -6.865 -2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.445 -9.117 -1.197 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.395 -9.183 -2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.359 -9.679 -2.434 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.163 -10.471 -3.441 1.00 0.00 H new ATOM 463 N LYS A 31 6.339 -6.388 -3.256 1.00 0.00 N ATOM 464 CA LYS A 31 7.419 -5.414 -3.206 1.00 0.00 C ATOM 465 C LYS A 31 7.677 -4.830 -4.591 1.00 0.00 C ATOM 466 O LYS A 31 7.921 -3.631 -4.737 1.00 0.00 O ATOM 467 CB LYS A 31 8.685 -6.065 -2.650 1.00 0.00 C ATOM 468 CG LYS A 31 9.046 -5.587 -1.251 1.00 0.00 C ATOM 469 CD LYS A 31 9.537 -6.735 -0.383 1.00 0.00 C ATOM 470 CE LYS A 31 9.277 -6.470 1.089 1.00 0.00 C ATOM 471 NZ LYS A 31 8.840 -7.698 1.807 1.00 0.00 N ATOM 0 H LYS A 31 6.551 -7.277 -2.802 1.00 0.00 H new ATOM 0 HA LYS A 31 7.127 -4.599 -2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.551 -7.147 -2.633 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.517 -5.857 -3.323 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.818 -4.821 -1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.175 -5.124 -0.787 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.038 -7.657 -0.681 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.605 -6.883 -0.544 1.00 0.00 H new ATOM 0 HE2 LYS A 31 10.184 -6.082 1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.512 -5.700 1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.673 -7.474 2.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.961 -8.055 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.580 -8.425 1.734 1.00 0.00 H new ATOM 485 N ASP A 32 7.576 -5.676 -5.611 1.00 0.00 N ATOM 486 CA ASP A 32 7.721 -5.220 -6.985 1.00 0.00 C ATOM 487 C ASP A 32 6.578 -4.270 -7.317 1.00 0.00 C ATOM 488 O ASP A 32 6.774 -3.223 -7.938 1.00 0.00 O ATOM 489 CB ASP A 32 7.724 -6.408 -7.951 1.00 0.00 C ATOM 490 CG ASP A 32 8.879 -6.352 -8.931 1.00 0.00 C ATOM 491 OD1 ASP A 32 10.043 -6.400 -8.480 1.00 0.00 O ATOM 492 OD2 ASP A 32 8.621 -6.261 -10.150 1.00 0.00 O ATOM 0 H ASP A 32 7.395 -6.675 -5.511 1.00 0.00 H new ATOM 0 HA ASP A 32 8.672 -4.698 -7.092 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.779 -7.336 -7.382 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.784 -6.427 -8.502 1.00 0.00 H new ATOM 497 N VAL A 33 5.384 -4.623 -6.848 1.00 0.00 N ATOM 498 CA VAL A 33 4.217 -3.779 -7.037 1.00 0.00 C ATOM 499 C VAL A 33 4.456 -2.417 -6.412 1.00 0.00 C ATOM 500 O VAL A 33 4.130 -1.391 -7.001 1.00 0.00 O ATOM 501 CB VAL A 33 2.951 -4.390 -6.412 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.749 -3.493 -6.677 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.717 -5.799 -6.937 1.00 0.00 C ATOM 0 H VAL A 33 5.204 -5.487 -6.336 1.00 0.00 H new ATOM 0 HA VAL A 33 4.061 -3.688 -8.112 1.00 0.00 H new ATOM 0 HB VAL A 33 3.091 -4.460 -5.333 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.859 -3.936 -6.230 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.925 -2.510 -6.239 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.602 -3.390 -7.752 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.817 -6.212 -6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.595 -5.768 -8.020 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.571 -6.427 -6.686 1.00 0.00 H new ATOM 513 N LEU A 34 5.044 -2.413 -5.218 1.00 0.00 N ATOM 514 CA LEU A 34 5.340 -1.167 -4.521 1.00 0.00 C ATOM 515 C LEU A 34 6.094 -0.223 -5.440 1.00 0.00 C ATOM 516 O LEU A 34 5.857 0.984 -5.443 1.00 0.00 O ATOM 517 CB LEU A 34 6.154 -1.430 -3.252 1.00 0.00 C ATOM 518 CG LEU A 34 5.341 -1.889 -2.036 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.611 -0.719 -1.418 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.351 -2.967 -2.422 1.00 0.00 C ATOM 0 H LEU A 34 5.323 -3.256 -4.716 1.00 0.00 H new ATOM 0 HA LEU A 34 4.397 -0.705 -4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.906 -2.188 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.689 -0.518 -2.988 1.00 0.00 H new ATOM 0 HG LEU A 34 6.035 -2.303 -1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.039 -1.062 -0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.333 0.033 -1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.934 -0.283 -2.153 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.787 -3.275 -1.542 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.665 -2.578 -3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.887 -3.825 -2.828 1.00 0.00 H new ATOM 532 N ASP A 35 6.977 -0.790 -6.253 1.00 0.00 N ATOM 533 CA ASP A 35 7.716 -0.003 -7.224 1.00 0.00 C ATOM 534 C ASP A 35 6.740 0.667 -8.182 1.00 0.00 C ATOM 535 O ASP A 35 6.936 1.810 -8.596 1.00 0.00 O ATOM 536 CB ASP A 35 8.697 -0.887 -7.999 1.00 0.00 C ATOM 537 CG ASP A 35 9.969 -0.151 -8.369 1.00 0.00 C ATOM 538 OD1 ASP A 35 9.895 1.067 -8.635 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.040 -0.793 -8.396 1.00 0.00 O ATOM 0 H ASP A 35 7.196 -1.786 -6.257 1.00 0.00 H new ATOM 0 HA ASP A 35 8.289 0.761 -6.699 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.948 -1.761 -7.398 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.215 -1.252 -8.906 1.00 0.00 H new ATOM 544 N ASP A 36 5.658 -0.047 -8.493 1.00 0.00 N ATOM 545 CA ASP A 36 4.618 0.474 -9.375 1.00 0.00 C ATOM 546 C ASP A 36 3.644 1.361 -8.602 1.00 0.00 C ATOM 547 O ASP A 36 3.272 2.440 -9.065 1.00 0.00 O ATOM 548 CB ASP A 36 3.858 -0.678 -10.037 1.00 0.00 C ATOM 549 CG ASP A 36 3.976 -0.656 -11.549 1.00 0.00 C ATOM 550 OD1 ASP A 36 5.114 -0.739 -12.056 1.00 0.00 O ATOM 551 OD2 ASP A 36 2.930 -0.555 -12.223 1.00 0.00 O ATOM 0 H ASP A 36 5.480 -0.989 -8.146 1.00 0.00 H new ATOM 0 HA ASP A 36 5.098 1.076 -10.147 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.240 -1.626 -9.659 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.806 -0.624 -9.757 1.00 0.00 H new ATOM 556 N LEU A 37 3.239 0.903 -7.415 1.00 0.00 N ATOM 557 CA LEU A 37 2.321 1.656 -6.561 1.00 0.00 C ATOM 558 C LEU A 37 2.713 3.131 -6.517 1.00 0.00 C ATOM 559 O LEU A 37 1.861 4.016 -6.460 1.00 0.00 O ATOM 560 CB LEU A 37 2.334 1.090 -5.139 1.00 0.00 C ATOM 561 CG LEU A 37 1.394 -0.088 -4.873 1.00 0.00 C ATOM 562 CD1 LEU A 37 2.043 -1.076 -3.915 1.00 0.00 C ATOM 563 CD2 LEU A 37 0.071 0.404 -4.305 1.00 0.00 C ATOM 0 H LEU A 37 3.535 0.009 -7.023 1.00 0.00 H new ATOM 0 HA LEU A 37 1.319 1.565 -6.981 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.351 0.777 -4.904 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.080 1.894 -4.448 1.00 0.00 H new ATOM 0 HG LEU A 37 1.199 -0.594 -5.818 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.363 -1.909 -3.735 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.969 -1.451 -4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.263 -0.577 -2.971 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.585 -0.447 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.251 0.932 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.402 1.080 -5.017 1.00 0.00 H new ATOM 575 N GLY A 38 4.017 3.377 -6.536 1.00 0.00 N ATOM 576 CA GLY A 38 4.525 4.733 -6.506 1.00 0.00 C ATOM 577 C GLY A 38 4.134 5.483 -5.247 1.00 0.00 C ATOM 578 O GLY A 38 3.377 6.451 -5.301 1.00 0.00 O ATOM 0 H GLY A 38 4.736 2.654 -6.572 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.612 4.710 -6.586 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.152 5.274 -7.376 1.00 0.00 H new ATOM 582 N LEU A 39 4.675 5.048 -4.116 1.00 0.00 N ATOM 583 CA LEU A 39 4.380 5.672 -2.834 1.00 0.00 C ATOM 584 C LEU A 39 5.514 6.604 -2.398 1.00 0.00 C ATOM 585 O LEU A 39 6.327 7.028 -3.220 1.00 0.00 O ATOM 586 CB LEU A 39 4.147 4.587 -1.790 1.00 0.00 C ATOM 587 CG LEU A 39 3.176 3.489 -2.213 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.931 2.299 -2.783 1.00 0.00 C ATOM 589 CD2 LEU A 39 2.310 3.059 -1.043 1.00 0.00 C ATOM 0 H LEU A 39 5.323 4.262 -4.062 1.00 0.00 H new ATOM 0 HA LEU A 39 3.480 6.278 -2.936 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.105 4.130 -1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.771 5.054 -0.879 1.00 0.00 H new ATOM 0 HG LEU A 39 2.526 3.889 -2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.222 1.526 -3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.507 2.616 -3.653 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.607 1.901 -2.026 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.625 2.275 -1.366 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.944 2.679 -0.242 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.739 3.913 -0.680 1.00 0.00 H new ATOM 601 N LYS A 40 5.563 6.925 -1.104 1.00 0.00 N ATOM 602 CA LYS A 40 6.575 7.843 -0.581 1.00 0.00 C ATOM 603 C LYS A 40 7.634 7.123 0.262 1.00 0.00 C ATOM 604 O LYS A 40 8.683 6.735 -0.254 1.00 0.00 O ATOM 605 CB LYS A 40 5.905 8.946 0.243 1.00 0.00 C ATOM 606 CG LYS A 40 6.887 9.897 0.911 1.00 0.00 C ATOM 607 CD LYS A 40 7.357 10.977 -0.049 1.00 0.00 C ATOM 608 CE LYS A 40 8.873 11.059 -0.098 1.00 0.00 C ATOM 609 NZ LYS A 40 9.463 9.953 -0.901 1.00 0.00 N ATOM 0 H LYS A 40 4.917 6.565 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 40 7.088 8.284 -1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 40 5.243 9.519 -0.406 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.281 8.486 1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 40 6.415 10.360 1.778 1.00 0.00 H new ATOM 0 HG3 LYS A 40 7.746 9.336 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.971 10.771 -1.047 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.949 11.940 0.258 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.171 12.017 -0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.271 11.024 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.459 10.169 -1.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.407 9.065 -0.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.936 9.852 -1.792 1.00 0.00 H new ATOM 623 N ARG A 41 7.375 6.975 1.564 1.00 0.00 N ATOM 624 CA ARG A 41 8.339 6.346 2.471 1.00 0.00 C ATOM 625 C ARG A 41 7.934 4.921 2.836 1.00 0.00 C ATOM 626 O ARG A 41 6.749 4.604 2.924 1.00 0.00 O ATOM 627 CB ARG A 41 8.474 7.175 3.750 1.00 0.00 C ATOM 628 CG ARG A 41 9.357 8.402 3.593 1.00 0.00 C ATOM 629 CD ARG A 41 10.793 8.013 3.293 1.00 0.00 C ATOM 630 NE ARG A 41 11.663 8.182 4.454 1.00 0.00 N ATOM 631 CZ ARG A 41 12.845 7.589 4.580 1.00 0.00 C ATOM 632 NH1 ARG A 41 13.297 6.793 3.622 1.00 0.00 N ATOM 633 NH2 ARG A 41 13.578 7.792 5.667 1.00 0.00 N ATOM 0 H ARG A 41 6.511 7.280 2.012 1.00 0.00 H new ATOM 0 HA ARG A 41 9.295 6.304 1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.482 7.491 4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.881 6.544 4.540 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.972 9.029 2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.322 8.997 4.506 1.00 0.00 H new ATOM 0 HD2 ARG A 41 10.825 6.974 2.965 1.00 0.00 H new ATOM 0 HD3 ARG A 41 11.168 8.620 2.469 1.00 0.00 H new ATOM 0 HE ARG A 41 11.345 8.789 5.210 1.00 0.00 H new ATOM 0 HH11 ARG A 41 12.737 6.634 2.784 1.00 0.00 H new ATOM 0 HH12 ARG A 41 14.205 6.339 3.722 1.00 0.00 H new ATOM 0 HH21 ARG A 41 13.234 8.404 6.407 1.00 0.00 H new ATOM 0 HH22 ARG A 41 14.485 7.336 5.763 1.00 0.00 H new ATOM 647 N TYR A 42 8.932 4.080 3.098 1.00 0.00 N ATOM 648 CA TYR A 42 8.688 2.687 3.465 1.00 0.00 C ATOM 649 C TYR A 42 7.772 2.587 4.682 1.00 0.00 C ATOM 650 O TYR A 42 7.004 1.634 4.813 1.00 0.00 O ATOM 651 CB TYR A 42 10.017 1.965 3.734 1.00 0.00 C ATOM 652 CG TYR A 42 10.597 2.204 5.116 1.00 0.00 C ATOM 653 CD1 TYR A 42 10.030 1.616 6.242 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.716 3.009 5.291 1.00 0.00 C ATOM 655 CE1 TYR A 42 10.557 1.833 7.502 1.00 0.00 C ATOM 656 CE2 TYR A 42 12.250 3.227 6.547 1.00 0.00 C ATOM 657 CZ TYR A 42 11.666 2.637 7.649 1.00 0.00 C ATOM 658 OH TYR A 42 12.195 2.852 8.901 1.00 0.00 O ATOM 0 H TYR A 42 9.918 4.339 3.063 1.00 0.00 H new ATOM 0 HA TYR A 42 8.186 2.202 2.628 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.868 0.894 3.597 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.746 2.283 2.988 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.164 0.980 6.130 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.176 3.472 4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.101 1.374 8.367 1.00 0.00 H new ATOM 0 HE2 TYR A 42 13.120 3.856 6.665 1.00 0.00 H new ATOM 0 HH TYR A 42 12.975 3.441 8.830 1.00 0.00 H new ATOM 668 N CYS A 43 7.870 3.571 5.578 1.00 0.00 N ATOM 669 CA CYS A 43 7.058 3.596 6.798 1.00 0.00 C ATOM 670 C CYS A 43 5.624 3.156 6.515 1.00 0.00 C ATOM 671 O CYS A 43 4.966 2.550 7.361 1.00 0.00 O ATOM 672 CB CYS A 43 7.060 5.001 7.405 1.00 0.00 C ATOM 673 SG CYS A 43 6.595 6.308 6.246 1.00 0.00 S ATOM 0 H CYS A 43 8.505 4.363 5.482 1.00 0.00 H new ATOM 0 HA CYS A 43 7.497 2.895 7.508 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.374 5.020 8.252 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.055 5.214 7.796 1.00 0.00 H new ATOM 0 HG CYS A 43 5.558 5.930 5.559 1.00 0.00 H new ATOM 678 N CYS A 44 5.167 3.437 5.301 1.00 0.00 N ATOM 679 CA CYS A 44 3.827 3.060 4.874 1.00 0.00 C ATOM 680 C CYS A 44 3.807 1.624 4.360 1.00 0.00 C ATOM 681 O CYS A 44 3.062 0.786 4.865 1.00 0.00 O ATOM 682 CB CYS A 44 3.354 4.016 3.781 1.00 0.00 C ATOM 683 SG CYS A 44 3.762 5.751 4.101 1.00 0.00 S ATOM 0 H CYS A 44 5.710 3.928 4.591 1.00 0.00 H new ATOM 0 HA CYS A 44 3.154 3.124 5.729 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.799 3.717 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.274 3.921 3.671 1.00 0.00 H new ATOM 0 HG CYS A 44 3.679 5.988 5.376 1.00 0.00 H new ATOM 688 N ARG A 45 4.647 1.341 3.366 1.00 0.00 N ATOM 689 CA ARG A 45 4.715 0.008 2.773 1.00 0.00 C ATOM 690 C ARG A 45 4.761 -1.077 3.839 1.00 0.00 C ATOM 691 O ARG A 45 3.996 -2.038 3.789 1.00 0.00 O ATOM 692 CB ARG A 45 5.940 -0.116 1.872 1.00 0.00 C ATOM 693 CG ARG A 45 6.167 1.091 0.983 1.00 0.00 C ATOM 694 CD ARG A 45 4.885 1.595 0.339 1.00 0.00 C ATOM 695 NE ARG A 45 4.464 2.905 0.826 1.00 0.00 N ATOM 696 CZ ARG A 45 5.233 3.995 0.833 1.00 0.00 C ATOM 697 NH1 ARG A 45 6.487 3.959 0.393 1.00 0.00 N ATOM 698 NH2 ARG A 45 4.735 5.142 1.271 1.00 0.00 N ATOM 0 H ARG A 45 5.290 2.018 2.955 1.00 0.00 H new ATOM 0 HA ARG A 45 3.811 -0.128 2.180 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.823 -0.270 2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 45 5.832 -1.002 1.246 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.612 1.893 1.572 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.883 0.833 0.203 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.026 1.646 -0.741 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.088 0.875 0.523 1.00 0.00 H new ATOM 0 HE ARG A 45 3.514 2.993 1.187 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.879 3.086 0.041 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.057 4.805 0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.770 5.187 1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.316 5.980 1.280 1.00 0.00 H new ATOM 712 N ARG A 46 5.670 -0.927 4.802 1.00 0.00 N ATOM 713 CA ARG A 46 5.820 -1.902 5.877 1.00 0.00 C ATOM 714 C ARG A 46 4.459 -2.356 6.404 1.00 0.00 C ATOM 715 O ARG A 46 4.275 -3.520 6.758 1.00 0.00 O ATOM 716 CB ARG A 46 6.660 -1.302 7.004 1.00 0.00 C ATOM 717 CG ARG A 46 6.196 0.075 7.452 1.00 0.00 C ATOM 718 CD ARG A 46 5.675 0.051 8.878 1.00 0.00 C ATOM 719 NE ARG A 46 6.708 -0.349 9.831 1.00 0.00 N ATOM 720 CZ ARG A 46 7.652 0.473 10.283 1.00 0.00 C ATOM 721 NH1 ARG A 46 7.691 1.731 9.871 1.00 0.00 N ATOM 722 NH2 ARG A 46 8.557 0.033 11.147 1.00 0.00 N ATOM 0 H ARG A 46 6.314 -0.138 4.858 1.00 0.00 H new ATOM 0 HA ARG A 46 6.330 -2.780 5.480 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.639 -1.978 7.859 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.697 -1.236 6.675 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.023 0.781 7.378 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.412 0.431 6.783 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.300 1.039 9.144 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.833 -0.638 8.945 1.00 0.00 H new ATOM 0 HE ARG A 46 6.705 -1.312 10.168 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.997 2.072 9.206 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.415 2.359 10.219 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.530 -0.936 11.465 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.280 0.663 11.493 1.00 0.00 H new ATOM 736 N MET A 47 3.505 -1.431 6.425 1.00 0.00 N ATOM 737 CA MET A 47 2.148 -1.739 6.856 1.00 0.00 C ATOM 738 C MET A 47 1.308 -2.229 5.681 1.00 0.00 C ATOM 739 O MET A 47 0.403 -3.046 5.846 1.00 0.00 O ATOM 740 CB MET A 47 1.490 -0.504 7.472 1.00 0.00 C ATOM 741 CG MET A 47 1.916 -0.233 8.905 1.00 0.00 C ATOM 742 SD MET A 47 1.919 1.525 9.321 1.00 0.00 S ATOM 743 CE MET A 47 0.594 2.140 8.281 1.00 0.00 C ATOM 0 H MET A 47 3.648 -0.460 6.148 1.00 0.00 H new ATOM 0 HA MET A 47 2.204 -2.528 7.606 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.729 0.366 6.861 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.407 -0.627 7.442 1.00 0.00 H new ATOM 0 HG2 MET A 47 1.245 -0.760 9.583 1.00 0.00 H new ATOM 0 HG3 MET A 47 2.915 -0.640 9.064 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.205 3.069 8.698 1.00 0.00 H new ATOM 0 HE2 MET A 47 0.976 2.325 7.277 1.00 0.00 H new ATOM 0 HE3 MET A 47 -0.205 1.400 8.235 1.00 0.00 H new ATOM 753 N LEU A 48 1.606 -1.703 4.496 1.00 0.00 N ATOM 754 CA LEU A 48 0.855 -2.044 3.294 1.00 0.00 C ATOM 755 C LEU A 48 1.218 -3.431 2.766 1.00 0.00 C ATOM 756 O LEU A 48 0.410 -4.357 2.828 1.00 0.00 O ATOM 757 CB LEU A 48 1.097 -0.999 2.202 1.00 0.00 C ATOM 758 CG LEU A 48 0.916 0.451 2.648 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.722 1.390 1.763 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.553 0.832 2.630 1.00 0.00 C ATOM 0 H LEU A 48 2.364 -1.038 4.344 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.201 -2.054 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 48 2.110 -1.122 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.417 -1.197 1.373 1.00 0.00 H new ATOM 0 HG LEU A 48 1.285 0.544 3.669 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.579 2.417 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.779 1.132 1.826 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.386 1.295 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.664 1.868 2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.945 0.721 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.106 0.181 3.308 1.00 0.00 H new ATOM 772 N ILE A 49 2.429 -3.560 2.218 1.00 0.00 N ATOM 773 CA ILE A 49 2.884 -4.825 1.629 1.00 0.00 C ATOM 774 C ILE A 49 2.445 -6.030 2.457 1.00 0.00 C ATOM 775 O ILE A 49 2.192 -7.108 1.918 1.00 0.00 O ATOM 776 CB ILE A 49 4.415 -4.867 1.465 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.110 -4.275 2.691 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.834 -4.125 0.208 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.238 -5.133 3.219 1.00 0.00 C ATOM 0 H ILE A 49 3.113 -2.805 2.169 1.00 0.00 H new ATOM 0 HA ILE A 49 2.418 -4.878 0.645 1.00 0.00 H new ATOM 0 HB ILE A 49 4.719 -5.910 1.372 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.502 -3.290 2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.374 -4.130 3.482 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.919 -4.164 0.107 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.371 -4.592 -0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.513 -3.085 0.275 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.685 -4.651 4.089 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.849 -6.110 3.505 1.00 0.00 H new ATOM 0 HD13 ILE A 49 6.994 -5.257 2.444 1.00 0.00 H new ATOM 791 N SER A 50 2.339 -5.834 3.764 1.00 0.00 N ATOM 792 CA SER A 50 1.920 -6.902 4.661 1.00 0.00 C ATOM 793 C SER A 50 0.409 -7.109 4.598 1.00 0.00 C ATOM 794 O SER A 50 -0.072 -8.055 3.974 1.00 0.00 O ATOM 795 CB SER A 50 2.343 -6.584 6.097 1.00 0.00 C ATOM 796 OG SER A 50 3.451 -7.374 6.489 1.00 0.00 O ATOM 0 H SER A 50 2.537 -4.947 4.226 1.00 0.00 H new ATOM 0 HA SER A 50 2.407 -7.823 4.340 1.00 0.00 H new ATOM 0 HB2 SER A 50 2.599 -5.528 6.179 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.507 -6.763 6.774 1.00 0.00 H new ATOM 0 HG SER A 50 3.703 -7.151 7.409 1.00 0.00 H new ATOM 802 N HIS A 51 -0.335 -6.223 5.254 1.00 0.00 N ATOM 803 CA HIS A 51 -1.791 -6.320 5.284 1.00 0.00 C ATOM 804 C HIS A 51 -2.430 -5.597 4.098 1.00 0.00 C ATOM 805 O HIS A 51 -2.964 -6.231 3.189 1.00 0.00 O ATOM 806 CB HIS A 51 -2.332 -5.752 6.597 1.00 0.00 C ATOM 807 CG HIS A 51 -3.453 -6.556 7.178 1.00 0.00 C ATOM 808 ND1 HIS A 51 -3.279 -7.871 7.540 1.00 0.00 N ATOM 809 CD2 HIS A 51 -4.733 -6.192 7.433 1.00 0.00 C ATOM 810 CE1 HIS A 51 -4.447 -8.275 8.007 1.00 0.00 C ATOM 811 NE2 HIS A 51 -5.357 -7.292 7.961 1.00 0.00 N ATOM 0 H HIS A 51 0.046 -5.431 5.771 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.053 -7.376 5.212 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.520 -5.698 7.322 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -2.677 -4.732 6.428 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -5.176 -5.223 7.255 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.643 -9.270 8.378 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -6.330 -7.351 8.262 1.00 0.00 H new ATOM 819 N VAL A 52 -2.408 -4.264 4.137 1.00 0.00 N ATOM 820 CA VAL A 52 -3.009 -3.443 3.084 1.00 0.00 C ATOM 821 C VAL A 52 -4.363 -3.997 2.647 1.00 0.00 C ATOM 822 O VAL A 52 -4.728 -3.916 1.474 1.00 0.00 O ATOM 823 CB VAL A 52 -2.091 -3.329 1.854 1.00 0.00 C ATOM 824 CG1 VAL A 52 -1.892 -4.689 1.208 1.00 0.00 C ATOM 825 CG2 VAL A 52 -2.654 -2.329 0.857 1.00 0.00 C ATOM 0 H VAL A 52 -1.978 -3.727 4.890 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.149 -2.450 3.512 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.117 -2.966 2.183 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.240 -4.588 0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.436 -5.370 1.927 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.857 -5.087 0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.991 -2.262 -0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.641 -2.656 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.734 -1.350 1.329 1.00 0.00 H new