USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 304 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 44 SER OG : rot -49:sc= 2.19 USER MOD Set 1.2: A 47 THR OG1 : rot -128:sc= 0.541 USER MOD Set 2.1: A 33 ASN : amide:sc= -3.5! C(o=-5.6!,f=-15!) USER MOD Set 2.2: A 34 LYS NZ :NH3+ -120:sc= -2.15 (180deg=-5.78!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000412) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0714 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.03! C(o=-2!,f=-2.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 31 TYR OH : rot -96:sc= -1.42 USER MOD Single : A 36 ASN : amide:sc=-0.00147 X(o=-0.0015,f=0) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0217 K(o=-0.022,f=0.65) USER MOD Single : A 49 THR OG1 : rot 180:sc= -1.27 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -3.95 K(o=-4,f=-8.9!) USER MOD Single : A 55 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0794) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -5.131 3.742 -1.447 1.00 0.00 N ATOM 66 CA VAL A 6 -5.237 3.946 -0.012 1.00 0.00 C ATOM 67 C VAL A 6 -4.837 5.383 0.325 1.00 0.00 C ATOM 68 O VAL A 6 -4.004 5.976 -0.360 1.00 0.00 O ATOM 69 CB VAL A 6 -4.399 2.902 0.727 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.643 1.501 0.163 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.911 3.259 0.680 1.00 0.00 C ATOM 0 HA VAL A 6 -6.267 3.810 0.319 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.712 2.902 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.034 0.779 0.707 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.696 1.243 0.272 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.372 1.482 -0.893 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.338 2.500 1.213 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.580 3.302 -0.358 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.755 4.229 1.151 1.00 0.00 H new ATOM 81 N ASP A 7 -5.447 5.902 1.381 1.00 0.00 N ATOM 82 CA ASP A 7 -5.164 7.258 1.817 1.00 0.00 C ATOM 83 C ASP A 7 -3.971 7.243 2.776 1.00 0.00 C ATOM 84 O ASP A 7 -4.092 6.797 3.916 1.00 0.00 O ATOM 85 CB ASP A 7 -6.359 7.858 2.559 1.00 0.00 C ATOM 86 CG ASP A 7 -6.113 9.238 3.172 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.149 9.440 3.926 1.00 0.00 O ATOM 88 OD2 ASP A 7 -6.973 10.142 2.846 1.00 0.00 O ATOM 0 H ASP A 7 -6.136 5.407 1.947 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.949 7.858 0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.199 7.929 1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.656 7.172 3.352 1.00 0.00 H new ATOM 93 N CYS A 8 -2.846 7.735 2.278 1.00 0.00 N ATOM 94 CA CYS A 8 -1.633 7.783 3.076 1.00 0.00 C ATOM 95 C CYS A 8 -1.359 9.242 3.445 1.00 0.00 C ATOM 96 O CYS A 8 -0.208 9.677 3.457 1.00 0.00 O ATOM 97 CB CYS A 8 -0.449 7.147 2.344 1.00 0.00 C ATOM 98 SG CYS A 8 0.862 6.486 3.435 1.00 0.00 S ATOM 0 H CYS A 8 -2.749 8.104 1.332 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.769 7.198 3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.821 6.338 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.009 7.891 1.680 1.00 0.00 H new ATOM 102 N SER A 9 -2.435 9.958 3.738 1.00 0.00 N ATOM 103 CA SER A 9 -2.325 11.359 4.107 1.00 0.00 C ATOM 104 C SER A 9 -2.102 11.486 5.615 1.00 0.00 C ATOM 105 O SER A 9 -1.457 12.428 6.074 1.00 0.00 O ATOM 106 CB SER A 9 -3.572 12.138 3.687 1.00 0.00 C ATOM 107 OG SER A 9 -3.246 13.285 2.905 1.00 0.00 O ATOM 0 H SER A 9 -3.388 9.594 3.727 1.00 0.00 H new ATOM 0 HA SER A 9 -1.470 11.785 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.232 11.485 3.116 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.122 12.449 4.575 1.00 0.00 H new ATOM 0 HG SER A 9 -4.069 13.755 2.655 1.00 0.00 H new ATOM 112 N GLU A 10 -2.647 10.525 6.346 1.00 0.00 N ATOM 113 CA GLU A 10 -2.516 10.518 7.793 1.00 0.00 C ATOM 114 C GLU A 10 -2.061 9.140 8.278 1.00 0.00 C ATOM 115 O GLU A 10 -2.617 8.599 9.232 1.00 0.00 O ATOM 116 CB GLU A 10 -3.827 10.929 8.464 1.00 0.00 C ATOM 117 CG GLU A 10 -4.972 10.004 8.047 1.00 0.00 C ATOM 118 CD GLU A 10 -6.078 9.988 9.103 1.00 0.00 C ATOM 119 OE1 GLU A 10 -6.350 11.022 9.731 1.00 0.00 O ATOM 120 OE2 GLU A 10 -6.665 8.850 9.261 1.00 0.00 O ATOM 0 H GLU A 10 -3.181 9.745 5.963 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.758 11.249 8.073 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.709 10.901 9.547 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.070 11.957 8.196 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.381 10.334 7.092 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.592 8.993 7.899 1.00 0.00 H new ATOM 126 N TYR A 11 -1.053 8.612 7.599 1.00 0.00 N ATOM 127 CA TYR A 11 -0.516 7.308 7.950 1.00 0.00 C ATOM 128 C TYR A 11 1.005 7.281 7.790 1.00 0.00 C ATOM 129 O TYR A 11 1.515 6.977 6.713 1.00 0.00 O ATOM 130 CB TYR A 11 -1.138 6.318 6.963 1.00 0.00 C ATOM 131 CG TYR A 11 -2.499 5.774 7.401 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.567 4.701 8.267 1.00 0.00 C ATOM 133 CD2 TYR A 11 -3.658 6.356 6.930 1.00 0.00 C ATOM 134 CE1 TYR A 11 -3.848 4.189 8.679 1.00 0.00 C ATOM 135 CE2 TYR A 11 -4.939 5.843 7.343 1.00 0.00 C ATOM 136 CZ TYR A 11 -4.971 4.785 8.197 1.00 0.00 C ATOM 137 OH TYR A 11 -6.181 4.302 8.587 1.00 0.00 O ATOM 0 H TYR A 11 -0.594 9.063 6.808 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.745 7.064 8.988 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.248 6.807 5.995 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.453 5.482 6.822 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.660 4.246 8.635 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -3.605 7.195 6.252 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.915 3.350 9.356 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.854 6.289 6.982 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.894 4.826 8.165 1.00 0.00 H new ATOM 146 N PRO A 12 1.705 7.610 8.909 1.00 0.00 N ATOM 147 CA PRO A 12 3.158 7.626 8.904 1.00 0.00 C ATOM 148 C PRO A 12 3.723 6.204 8.928 1.00 0.00 C ATOM 149 O PRO A 12 3.023 5.260 9.293 1.00 0.00 O ATOM 150 CB PRO A 12 3.547 8.439 10.128 1.00 0.00 C ATOM 151 CG PRO A 12 2.319 8.454 11.025 1.00 0.00 C ATOM 152 CD PRO A 12 1.135 7.974 10.202 1.00 0.00 C ATOM 0 HA PRO A 12 3.570 8.071 7.998 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.399 7.992 10.640 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.839 9.451 9.848 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.470 7.808 11.890 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.137 9.459 11.406 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.645 7.122 10.673 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.383 8.756 10.097 1.00 0.00 H new ATOM 157 N LYS A 13 4.983 6.094 8.534 1.00 0.00 N ATOM 158 CA LYS A 13 5.649 4.804 8.505 1.00 0.00 C ATOM 159 C LYS A 13 5.681 4.220 9.918 1.00 0.00 C ATOM 160 O LYS A 13 5.891 3.020 10.093 1.00 0.00 O ATOM 161 CB LYS A 13 7.030 4.928 7.859 1.00 0.00 C ATOM 162 CG LYS A 13 7.568 3.556 7.448 1.00 0.00 C ATOM 163 CD LYS A 13 8.911 3.688 6.725 1.00 0.00 C ATOM 164 CE LYS A 13 9.190 2.459 5.858 1.00 0.00 C ATOM 165 NZ LYS A 13 9.464 1.277 6.707 1.00 0.00 N ATOM 0 H LYS A 13 5.561 6.879 8.232 1.00 0.00 H new ATOM 0 HA LYS A 13 5.094 4.103 7.882 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.970 5.576 6.984 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.721 5.399 8.558 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.686 2.928 8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.848 3.059 6.798 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.907 4.583 6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.711 3.811 7.455 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.334 2.260 5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.043 2.652 5.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.668 0.455 6.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.284 1.470 7.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.633 1.074 7.298 1.00 0.00 H new ATOM 175 N ASP A 14 5.470 5.094 10.891 1.00 0.00 N ATOM 176 CA ASP A 14 5.472 4.680 12.283 1.00 0.00 C ATOM 177 C ASP A 14 4.090 4.137 12.652 1.00 0.00 C ATOM 178 O ASP A 14 3.849 3.772 13.802 1.00 0.00 O ATOM 179 CB ASP A 14 5.779 5.860 13.208 1.00 0.00 C ATOM 180 CG ASP A 14 6.584 5.507 14.461 1.00 0.00 C ATOM 181 OD1 ASP A 14 6.874 4.331 14.723 1.00 0.00 O ATOM 182 OD2 ASP A 14 6.921 6.513 15.194 1.00 0.00 O ATOM 0 H ASP A 14 5.296 6.088 10.742 1.00 0.00 H new ATOM 0 HA ASP A 14 6.239 3.916 12.406 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.328 6.613 12.642 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.838 6.316 13.515 1.00 0.00 H new ATOM 187 N ALA A 15 3.218 4.102 11.655 1.00 0.00 N ATOM 188 CA ALA A 15 1.866 3.611 11.859 1.00 0.00 C ATOM 189 C ALA A 15 1.701 2.269 11.143 1.00 0.00 C ATOM 190 O ALA A 15 0.901 2.151 10.215 1.00 0.00 O ATOM 191 CB ALA A 15 0.863 4.658 11.373 1.00 0.00 C ATOM 0 H ALA A 15 3.422 4.406 10.703 1.00 0.00 H new ATOM 0 HA ALA A 15 1.675 3.444 12.919 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -0.151 4.289 11.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.001 5.582 11.934 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.023 4.850 10.312 1.00 0.00 H new ATOM 197 N CYS A 16 2.473 1.293 11.598 1.00 0.00 N ATOM 198 CA CYS A 16 2.423 -0.036 11.011 1.00 0.00 C ATOM 199 C CYS A 16 3.342 -0.953 11.820 1.00 0.00 C ATOM 200 O CYS A 16 4.564 -0.866 11.709 1.00 0.00 O ATOM 201 CB CYS A 16 2.798 -0.014 9.529 1.00 0.00 C ATOM 202 SG CYS A 16 3.637 1.515 8.972 1.00 0.00 S ATOM 0 H CYS A 16 3.136 1.396 12.366 1.00 0.00 H new ATOM 0 HA CYS A 16 1.403 -0.417 11.054 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.447 -0.864 9.320 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.893 -0.151 8.938 1.00 0.00 H new ATOM 206 N THR A 17 2.720 -1.811 12.615 1.00 0.00 N ATOM 207 CA THR A 17 3.468 -2.743 13.441 1.00 0.00 C ATOM 208 C THR A 17 2.877 -4.150 13.326 1.00 0.00 C ATOM 209 O THR A 17 2.643 -4.640 12.223 1.00 0.00 O ATOM 210 CB THR A 17 3.477 -2.203 14.873 1.00 0.00 C ATOM 211 OG1 THR A 17 3.863 -0.839 14.727 1.00 0.00 O ATOM 212 CG2 THR A 17 4.591 -2.817 15.723 1.00 0.00 C ATOM 0 H THR A 17 1.706 -1.880 12.705 1.00 0.00 H new ATOM 0 HA THR A 17 4.501 -2.830 13.104 1.00 0.00 H new ATOM 0 HB THR A 17 2.513 -2.400 15.341 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.893 -0.411 15.608 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.553 -2.400 16.729 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.457 -3.898 15.773 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.558 -2.592 15.273 1.00 0.00 H new ATOM 220 N LEU A 18 2.653 -4.759 14.482 1.00 0.00 N ATOM 221 CA LEU A 18 2.094 -6.099 14.524 1.00 0.00 C ATOM 222 C LEU A 18 1.016 -6.232 13.447 1.00 0.00 C ATOM 223 O LEU A 18 0.880 -7.286 12.827 1.00 0.00 O ATOM 224 CB LEU A 18 1.599 -6.428 15.934 1.00 0.00 C ATOM 225 CG LEU A 18 1.817 -7.868 16.403 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.885 -7.931 17.498 1.00 0.00 C ATOM 227 CD2 LEU A 18 0.501 -8.506 16.849 1.00 0.00 C ATOM 0 H LEU A 18 2.849 -4.349 15.395 1.00 0.00 H new ATOM 0 HA LEU A 18 2.862 -6.839 14.299 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.095 -5.759 16.637 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.533 -6.208 15.984 1.00 0.00 H new ATOM 0 HG LEU A 18 2.185 -8.450 15.558 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.021 -8.965 17.814 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.827 -7.543 17.110 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.568 -7.330 18.350 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.685 -9.529 17.177 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.079 -7.931 17.673 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.201 -8.513 16.015 1.00 0.00 H new ATOM 238 N GLU A 19 0.277 -5.149 13.257 1.00 0.00 N ATOM 239 CA GLU A 19 -0.784 -5.132 12.265 1.00 0.00 C ATOM 240 C GLU A 19 -0.198 -5.258 10.857 1.00 0.00 C ATOM 241 O GLU A 19 0.219 -4.265 10.264 1.00 0.00 O ATOM 242 CB GLU A 19 -1.634 -3.866 12.394 1.00 0.00 C ATOM 243 CG GLU A 19 -2.849 -4.110 13.292 1.00 0.00 C ATOM 244 CD GLU A 19 -2.444 -4.135 14.768 1.00 0.00 C ATOM 245 OE1 GLU A 19 -1.406 -3.566 15.135 1.00 0.00 O ATOM 246 OE2 GLU A 19 -3.253 -4.773 15.544 1.00 0.00 O ATOM 0 H GLU A 19 0.392 -4.277 13.773 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.435 -5.988 12.443 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.029 -3.058 12.806 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.966 -3.544 11.407 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.590 -3.328 13.128 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -3.320 -5.056 13.024 1.00 0.00 H new ATOM 252 N TYR A 20 -0.184 -6.487 10.364 1.00 0.00 N ATOM 253 CA TYR A 20 0.343 -6.756 9.038 1.00 0.00 C ATOM 254 C TYR A 20 -0.787 -6.987 8.033 1.00 0.00 C ATOM 255 O TYR A 20 -1.665 -7.817 8.262 1.00 0.00 O ATOM 256 CB TYR A 20 1.167 -8.039 9.165 1.00 0.00 C ATOM 257 CG TYR A 20 2.259 -8.184 8.102 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.914 -8.355 6.777 1.00 0.00 C ATOM 259 CD2 TYR A 20 3.589 -8.144 8.469 1.00 0.00 C ATOM 260 CE1 TYR A 20 2.942 -8.492 5.777 1.00 0.00 C ATOM 261 CE2 TYR A 20 4.616 -8.281 7.470 1.00 0.00 C ATOM 262 CZ TYR A 20 4.243 -8.448 6.173 1.00 0.00 C ATOM 263 OH TYR A 20 5.213 -8.577 5.229 1.00 0.00 O ATOM 0 H TYR A 20 -0.530 -7.309 10.860 1.00 0.00 H new ATOM 0 HA TYR A 20 0.934 -5.912 8.682 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.629 -8.066 10.152 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.497 -8.897 9.103 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.873 -8.386 6.490 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.859 -8.010 9.506 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.686 -8.627 4.737 1.00 0.00 H new ATOM 0 HE2 TYR A 20 5.660 -8.252 7.744 1.00 0.00 H new ATOM 0 HH TYR A 20 6.094 -8.525 5.656 1.00 0.00 H new ATOM 272 N ARG A 21 -0.729 -6.237 6.943 1.00 0.00 N ATOM 273 CA ARG A 21 -1.738 -6.350 5.903 1.00 0.00 C ATOM 274 C ARG A 21 -1.083 -6.304 4.521 1.00 0.00 C ATOM 275 O ARG A 21 -0.574 -5.263 4.105 1.00 0.00 O ATOM 276 CB ARG A 21 -2.768 -5.223 6.010 1.00 0.00 C ATOM 277 CG ARG A 21 -3.762 -5.494 7.141 1.00 0.00 C ATOM 278 CD ARG A 21 -3.204 -5.023 8.485 1.00 0.00 C ATOM 279 NE ARG A 21 -3.773 -3.701 8.834 1.00 0.00 N ATOM 280 CZ ARG A 21 -5.082 -3.468 8.999 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.965 -4.464 8.848 1.00 0.00 N ATOM 282 NH2 ARG A 21 -5.508 -2.237 9.314 1.00 0.00 N ATOM 0 H ARG A 21 0.000 -5.549 6.757 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.246 -7.305 6.036 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.259 -4.276 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.304 -5.124 5.066 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.702 -4.983 6.934 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.983 -6.560 7.188 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.444 -5.748 9.262 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.117 -4.958 8.434 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.129 -2.920 8.956 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.641 -5.401 8.607 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.961 -4.286 8.974 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.836 -1.478 9.428 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.504 -2.059 9.440 1.00 0.00 H new ATOM 293 N PRO A 22 -1.117 -7.474 3.829 1.00 0.00 N ATOM 294 CA PRO A 22 -0.533 -7.577 2.503 1.00 0.00 C ATOM 295 C PRO A 22 -1.419 -6.893 1.459 1.00 0.00 C ATOM 296 O PRO A 22 -2.643 -6.893 1.583 1.00 0.00 O ATOM 297 CB PRO A 22 -0.370 -9.068 2.259 1.00 0.00 C ATOM 298 CG PRO A 22 -1.291 -9.756 3.254 1.00 0.00 C ATOM 299 CD PRO A 22 -1.711 -8.726 4.290 1.00 0.00 C ATOM 0 HA PRO A 22 0.428 -7.068 2.426 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.638 -9.328 1.235 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.665 -9.377 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.165 -10.165 2.746 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.780 -10.592 3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.796 -8.649 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.350 -8.993 5.283 1.00 0.00 H new ATOM 304 N LEU A 23 -0.766 -6.329 0.454 1.00 0.00 N ATOM 305 CA LEU A 23 -1.479 -5.643 -0.611 1.00 0.00 C ATOM 306 C LEU A 23 -0.827 -5.979 -1.954 1.00 0.00 C ATOM 307 O LEU A 23 0.256 -6.561 -1.993 1.00 0.00 O ATOM 308 CB LEU A 23 -1.558 -4.143 -0.323 1.00 0.00 C ATOM 309 CG LEU A 23 -1.879 -3.753 1.121 1.00 0.00 C ATOM 310 CD1 LEU A 23 -0.619 -3.299 1.860 1.00 0.00 C ATOM 311 CD2 LEU A 23 -2.985 -2.695 1.172 1.00 0.00 C ATOM 0 H LEU A 23 0.249 -6.333 0.354 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.512 -5.988 -0.663 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.605 -3.690 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.317 -3.708 -0.973 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.255 -4.637 1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.876 -3.028 2.884 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.109 -4.111 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.191 -2.435 1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.193 -2.436 2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.661 -1.804 0.634 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.889 -3.091 0.708 1.00 0.00 H new ATOM 322 N CYS A 24 -1.514 -5.596 -3.020 1.00 0.00 N ATOM 323 CA CYS A 24 -1.015 -5.850 -4.362 1.00 0.00 C ATOM 324 C CYS A 24 -1.118 -4.551 -5.165 1.00 0.00 C ATOM 325 O CYS A 24 -2.175 -3.924 -5.205 1.00 0.00 O ATOM 326 CB CYS A 24 -1.765 -6.999 -5.036 1.00 0.00 C ATOM 327 SG CYS A 24 -1.091 -7.507 -6.661 1.00 0.00 S ATOM 0 H CYS A 24 -2.411 -5.112 -2.983 1.00 0.00 H new ATOM 0 HA CYS A 24 0.028 -6.164 -4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.756 -7.861 -4.369 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.807 -6.707 -5.166 1.00 0.00 H new ATOM 331 N GLY A 25 -0.005 -4.188 -5.785 1.00 0.00 N ATOM 332 CA GLY A 25 0.043 -2.976 -6.585 1.00 0.00 C ATOM 333 C GLY A 25 -0.210 -3.283 -8.063 1.00 0.00 C ATOM 334 O GLY A 25 -0.132 -4.436 -8.483 1.00 0.00 O ATOM 0 H GLY A 25 0.870 -4.711 -5.750 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.703 -2.268 -6.224 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.016 -2.499 -6.471 1.00 0.00 H new ATOM 338 N SER A 26 -0.510 -2.231 -8.810 1.00 0.00 N ATOM 339 CA SER A 26 -0.775 -2.375 -10.231 1.00 0.00 C ATOM 340 C SER A 26 0.449 -2.964 -10.936 1.00 0.00 C ATOM 341 O SER A 26 0.320 -3.612 -11.974 1.00 0.00 O ATOM 342 CB SER A 26 -1.153 -1.031 -10.859 1.00 0.00 C ATOM 343 OG SER A 26 -1.061 -1.062 -12.281 1.00 0.00 O ATOM 0 H SER A 26 -0.575 -1.276 -8.458 1.00 0.00 H new ATOM 0 HA SER A 26 -1.618 -3.054 -10.354 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.170 -0.767 -10.567 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.497 -0.252 -10.470 1.00 0.00 H new ATOM 0 HG SER A 26 -1.311 -0.187 -12.644 1.00 0.00 H new ATOM 348 N ASP A 27 1.607 -2.720 -10.342 1.00 0.00 N ATOM 349 CA ASP A 27 2.853 -3.219 -10.900 1.00 0.00 C ATOM 350 C ASP A 27 3.100 -4.642 -10.395 1.00 0.00 C ATOM 351 O ASP A 27 4.184 -5.191 -10.578 1.00 0.00 O ATOM 352 CB ASP A 27 4.037 -2.353 -10.466 1.00 0.00 C ATOM 353 CG ASP A 27 4.289 -2.310 -8.957 1.00 0.00 C ATOM 354 OD1 ASP A 27 3.344 -2.275 -8.153 1.00 0.00 O ATOM 355 OD2 ASP A 27 5.531 -2.312 -8.611 1.00 0.00 O ATOM 0 H ASP A 27 1.710 -2.184 -9.480 1.00 0.00 H new ATOM 0 HA ASP A 27 2.768 -3.197 -11.986 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.937 -2.721 -10.959 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.873 -1.336 -10.821 1.00 0.00 H new ATOM 360 N ASN A 28 2.072 -5.199 -9.769 1.00 0.00 N ATOM 361 CA ASN A 28 2.163 -6.548 -9.237 1.00 0.00 C ATOM 362 C ASN A 28 3.133 -6.560 -8.053 1.00 0.00 C ATOM 363 O ASN A 28 3.889 -7.513 -7.875 1.00 0.00 O ATOM 364 CB ASN A 28 2.692 -7.522 -10.291 1.00 0.00 C ATOM 365 CG ASN A 28 2.289 -7.079 -11.699 1.00 0.00 C ATOM 366 OD1 ASN A 28 3.079 -6.546 -12.460 1.00 0.00 O ATOM 367 ND2 ASN A 28 1.018 -7.330 -12.000 1.00 0.00 N ATOM 0 H ASN A 28 1.173 -4.741 -9.619 1.00 0.00 H new ATOM 0 HA ASN A 28 1.164 -6.857 -8.930 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.778 -7.583 -10.222 1.00 0.00 H new ATOM 0 HB3 ASN A 28 2.303 -8.521 -10.095 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.651 -7.073 -12.916 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.411 -7.780 -11.315 1.00 0.00 H new ATOM 373 N LYS A 29 3.078 -5.490 -7.273 1.00 0.00 N ATOM 374 CA LYS A 29 3.941 -5.366 -6.111 1.00 0.00 C ATOM 375 C LYS A 29 3.200 -5.874 -4.874 1.00 0.00 C ATOM 376 O LYS A 29 2.069 -5.467 -4.611 1.00 0.00 O ATOM 377 CB LYS A 29 4.452 -3.930 -5.975 1.00 0.00 C ATOM 378 CG LYS A 29 5.690 -3.871 -5.078 1.00 0.00 C ATOM 379 CD LYS A 29 6.643 -2.762 -5.530 1.00 0.00 C ATOM 380 CE LYS A 29 7.025 -1.857 -4.357 1.00 0.00 C ATOM 381 NZ LYS A 29 8.260 -2.346 -3.706 1.00 0.00 N ATOM 0 H LYS A 29 2.449 -4.701 -7.423 1.00 0.00 H new ATOM 0 HA LYS A 29 4.829 -5.987 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.693 -3.531 -6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.667 -3.299 -5.559 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.387 -3.697 -4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.206 -4.831 -5.101 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.542 -3.203 -5.962 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.171 -2.169 -6.313 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.173 -0.837 -4.710 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.212 -1.829 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.505 -1.720 -2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.107 -3.312 -3.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.038 -2.350 -4.396 1.00 0.00 H new ATOM 391 N THR A 30 3.866 -6.759 -4.146 1.00 0.00 N ATOM 392 CA THR A 30 3.285 -7.328 -2.942 1.00 0.00 C ATOM 393 C THR A 30 3.759 -6.561 -1.706 1.00 0.00 C ATOM 394 O THR A 30 4.899 -6.724 -1.270 1.00 0.00 O ATOM 395 CB THR A 30 3.636 -8.817 -2.905 1.00 0.00 C ATOM 396 OG1 THR A 30 2.755 -9.405 -3.858 1.00 0.00 O ATOM 397 CG2 THR A 30 3.248 -9.478 -1.582 1.00 0.00 C ATOM 0 H THR A 30 4.803 -7.096 -4.367 1.00 0.00 H new ATOM 0 HA THR A 30 2.199 -7.235 -2.946 1.00 0.00 H new ATOM 0 HB THR A 30 4.706 -8.941 -3.072 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.916 -10.371 -3.900 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.519 -10.533 -1.609 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.775 -8.989 -0.763 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.173 -9.383 -1.430 1.00 0.00 H new ATOM 405 N TYR A 31 2.864 -5.742 -1.178 1.00 0.00 N ATOM 406 CA TYR A 31 3.177 -4.949 -0.001 1.00 0.00 C ATOM 407 C TYR A 31 2.818 -5.705 1.281 1.00 0.00 C ATOM 408 O TYR A 31 2.104 -6.706 1.236 1.00 0.00 O ATOM 409 CB TYR A 31 2.310 -3.692 -0.096 1.00 0.00 C ATOM 410 CG TYR A 31 2.454 -2.936 -1.418 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.565 -2.150 -1.648 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.472 -3.040 -2.383 1.00 0.00 C ATOM 413 CE1 TYR A 31 3.701 -1.440 -2.893 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.608 -2.330 -3.628 1.00 0.00 C ATOM 415 CZ TYR A 31 2.716 -1.565 -3.821 1.00 0.00 C ATOM 416 OH TYR A 31 2.843 -0.893 -4.997 1.00 0.00 O ATOM 0 H TYR A 31 1.921 -5.609 -1.543 1.00 0.00 H new ATOM 0 HA TYR A 31 4.242 -4.721 0.035 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.265 -3.972 0.039 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.568 -3.022 0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.333 -2.068 -0.893 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.602 -3.654 -2.204 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.566 -0.822 -3.085 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.848 -2.403 -4.391 1.00 0.00 H new ATOM 0 HH TYR A 31 2.352 -0.047 -4.945 1.00 0.00 H new ATOM 425 N GLY A 32 3.330 -5.197 2.392 1.00 0.00 N ATOM 426 CA GLY A 32 3.072 -5.811 3.684 1.00 0.00 C ATOM 427 C GLY A 32 2.160 -4.930 4.539 1.00 0.00 C ATOM 428 O GLY A 32 1.508 -5.415 5.461 1.00 0.00 O ATOM 0 H GLY A 32 3.922 -4.367 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.609 -6.787 3.540 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.014 -5.978 4.205 1.00 0.00 H new ATOM 432 N ASN A 33 2.143 -3.648 4.201 1.00 0.00 N ATOM 433 CA ASN A 33 1.322 -2.693 4.926 1.00 0.00 C ATOM 434 C ASN A 33 0.999 -1.509 4.013 1.00 0.00 C ATOM 435 O ASN A 33 1.567 -1.382 2.929 1.00 0.00 O ATOM 436 CB ASN A 33 2.057 -2.157 6.155 1.00 0.00 C ATOM 437 CG ASN A 33 1.075 -1.552 7.161 1.00 0.00 C ATOM 438 OD1 ASN A 33 0.653 -0.414 7.048 1.00 0.00 O ATOM 439 ND2 ASN A 33 0.735 -2.377 8.148 1.00 0.00 N ATOM 0 H ASN A 33 2.685 -3.249 3.435 1.00 0.00 H new ATOM 0 HA ASN A 33 0.412 -3.202 5.244 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.617 -2.963 6.628 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.781 -1.402 5.849 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.084 -2.068 8.869 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.126 -3.319 8.183 1.00 0.00 H new ATOM 445 N LYS A 34 0.089 -0.670 4.486 1.00 0.00 N ATOM 446 CA LYS A 34 -0.316 0.501 3.727 1.00 0.00 C ATOM 447 C LYS A 34 0.818 1.528 3.736 1.00 0.00 C ATOM 448 O LYS A 34 0.947 2.325 2.809 1.00 0.00 O ATOM 449 CB LYS A 34 -1.645 1.047 4.253 1.00 0.00 C ATOM 450 CG LYS A 34 -2.827 0.278 3.660 1.00 0.00 C ATOM 451 CD LYS A 34 -2.905 -1.137 4.235 1.00 0.00 C ATOM 452 CE LYS A 34 -3.255 -1.104 5.724 1.00 0.00 C ATOM 453 NZ LYS A 34 -2.320 -1.954 6.495 1.00 0.00 N ATOM 0 H LYS A 34 -0.379 -0.778 5.386 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.497 0.236 2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.668 0.974 5.340 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.732 2.104 4.003 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.754 0.811 3.870 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.726 0.229 2.576 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.656 -1.713 3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.951 -1.644 4.093 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -3.211 -0.079 6.091 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.278 -1.452 5.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.853 -2.702 6.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.630 -2.386 5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.820 -1.372 7.196 1.00 0.00 H new ATOM 463 N CYS A 35 1.612 1.475 4.797 1.00 0.00 N ATOM 464 CA CYS A 35 2.731 2.391 4.939 1.00 0.00 C ATOM 465 C CYS A 35 3.770 2.049 3.870 1.00 0.00 C ATOM 466 O CYS A 35 4.287 2.938 3.195 1.00 0.00 O ATOM 467 CB CYS A 35 3.324 2.343 6.349 1.00 0.00 C ATOM 468 SG CYS A 35 2.100 2.116 7.689 1.00 0.00 S ATOM 0 H CYS A 35 1.502 0.813 5.565 1.00 0.00 H new ATOM 0 HA CYS A 35 2.388 3.415 4.795 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.048 1.530 6.396 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.872 3.268 6.529 1.00 0.00 H new ATOM 472 N ASN A 36 4.048 0.759 3.750 1.00 0.00 N ATOM 473 CA ASN A 36 5.016 0.289 2.775 1.00 0.00 C ATOM 474 C ASN A 36 4.497 0.579 1.365 1.00 0.00 C ATOM 475 O ASN A 36 5.266 0.950 0.480 1.00 0.00 O ATOM 476 CB ASN A 36 5.232 -1.221 2.896 1.00 0.00 C ATOM 477 CG ASN A 36 6.705 -1.544 3.156 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.553 -1.445 2.285 1.00 0.00 O ATOM 479 ND2 ASN A 36 6.960 -1.938 4.401 1.00 0.00 N ATOM 0 H ASN A 36 3.619 0.024 4.313 1.00 0.00 H new ATOM 0 HA ASN A 36 5.958 0.805 2.961 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.621 -1.616 3.707 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.904 -1.714 1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 36 7.913 -2.179 4.675 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.203 -1.999 5.082 1.00 0.00 H new ATOM 485 N PHE A 37 3.194 0.401 1.200 1.00 0.00 N ATOM 486 CA PHE A 37 2.563 0.641 -0.086 1.00 0.00 C ATOM 487 C PHE A 37 2.672 2.113 -0.486 1.00 0.00 C ATOM 488 O PHE A 37 3.134 2.431 -1.581 1.00 0.00 O ATOM 489 CB PHE A 37 1.086 0.275 0.066 1.00 0.00 C ATOM 490 CG PHE A 37 0.223 0.657 -1.139 1.00 0.00 C ATOM 491 CD1 PHE A 37 0.792 0.800 -2.366 1.00 0.00 C ATOM 492 CD2 PHE A 37 -1.114 0.854 -0.983 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.009 1.155 -3.483 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.915 1.209 -2.100 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.344 1.352 -3.327 1.00 0.00 C ATOM 0 H PHE A 37 2.558 0.093 1.936 1.00 0.00 H new ATOM 0 HA PHE A 37 3.053 0.046 -0.857 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.004 -0.799 0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.690 0.767 0.954 1.00 0.00 H new ATOM 0 HD1 PHE A 37 1.853 0.643 -2.491 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.566 0.740 -0.009 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.443 1.268 -4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.976 1.365 -1.976 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.953 1.622 -4.177 1.00 0.00 H new ATOM 504 N CYS A 38 2.241 2.974 0.425 1.00 0.00 N ATOM 505 CA CYS A 38 2.285 4.406 0.180 1.00 0.00 C ATOM 506 C CYS A 38 3.750 4.823 0.032 1.00 0.00 C ATOM 507 O CYS A 38 4.055 5.796 -0.655 1.00 0.00 O ATOM 508 CB CYS A 38 1.578 5.191 1.287 1.00 0.00 C ATOM 509 SG CYS A 38 2.647 5.666 2.694 1.00 0.00 S ATOM 0 H CYS A 38 1.860 2.708 1.333 1.00 0.00 H new ATOM 0 HA CYS A 38 1.747 4.637 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.148 6.094 0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.749 4.593 1.665 1.00 0.00 H new ATOM 513 N ASN A 39 4.616 4.066 0.688 1.00 0.00 N ATOM 514 CA ASN A 39 6.042 4.344 0.637 1.00 0.00 C ATOM 515 C ASN A 39 6.542 4.164 -0.798 1.00 0.00 C ATOM 516 O ASN A 39 7.290 4.998 -1.308 1.00 0.00 O ATOM 517 CB ASN A 39 6.824 3.384 1.535 1.00 0.00 C ATOM 518 CG ASN A 39 8.270 3.848 1.707 1.00 0.00 C ATOM 519 OD1 ASN A 39 9.157 3.502 0.944 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.459 4.651 2.751 1.00 0.00 N ATOM 0 H ASN A 39 4.359 3.260 1.258 1.00 0.00 H new ATOM 0 HA ASN A 39 6.198 5.366 0.981 1.00 0.00 H new ATOM 0 HB2 ASN A 39 6.341 3.318 2.510 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.809 2.383 1.104 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.390 5.016 2.952 1.00 0.00 H new ATOM 0 HD22 ASN A 39 7.673 4.902 3.350 1.00 0.00 H new ATOM 526 N ALA A 40 6.110 3.070 -1.408 1.00 0.00 N ATOM 527 CA ALA A 40 6.504 2.770 -2.774 1.00 0.00 C ATOM 528 C ALA A 40 5.784 3.724 -3.730 1.00 0.00 C ATOM 529 O ALA A 40 6.380 4.215 -4.687 1.00 0.00 O ATOM 530 CB ALA A 40 6.205 1.301 -3.080 1.00 0.00 C ATOM 0 H ALA A 40 5.491 2.381 -0.981 1.00 0.00 H new ATOM 0 HA ALA A 40 7.576 2.919 -2.906 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.500 1.075 -4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.764 0.665 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.138 1.114 -2.961 1.00 0.00 H new ATOM 536 N VAL A 41 4.513 3.957 -3.436 1.00 0.00 N ATOM 537 CA VAL A 41 3.707 4.843 -4.257 1.00 0.00 C ATOM 538 C VAL A 41 4.387 6.209 -4.348 1.00 0.00 C ATOM 539 O VAL A 41 4.436 6.814 -5.418 1.00 0.00 O ATOM 540 CB VAL A 41 2.283 4.920 -3.701 1.00 0.00 C ATOM 541 CG1 VAL A 41 1.604 6.228 -4.111 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.456 3.711 -4.140 1.00 0.00 C ATOM 0 H VAL A 41 4.022 3.548 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 41 3.626 4.453 -5.272 1.00 0.00 H new ATOM 0 HB VAL A 41 2.347 4.903 -2.613 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.594 6.257 -3.703 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.176 7.072 -3.724 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.558 6.289 -5.198 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.449 3.791 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.404 3.681 -5.228 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.924 2.797 -3.774 1.00 0.00 H new ATOM 552 N VAL A 42 4.896 6.657 -3.209 1.00 0.00 N ATOM 553 CA VAL A 42 5.574 7.943 -3.146 1.00 0.00 C ATOM 554 C VAL A 42 6.770 7.931 -4.101 1.00 0.00 C ATOM 555 O VAL A 42 7.075 8.942 -4.730 1.00 0.00 O ATOM 556 CB VAL A 42 5.964 8.257 -1.701 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.464 8.053 -1.482 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.541 9.676 -1.316 1.00 0.00 C ATOM 0 H VAL A 42 4.853 6.154 -2.323 1.00 0.00 H new ATOM 0 HA VAL A 42 4.909 8.743 -3.470 1.00 0.00 H new ATOM 0 HB VAL A 42 5.433 7.561 -1.051 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.715 8.283 -0.447 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.726 7.017 -1.697 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.022 8.713 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.830 9.874 -0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.031 10.393 -1.974 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.460 9.773 -1.415 1.00 0.00 H new ATOM 568 N GLU A 43 7.414 6.775 -4.176 1.00 0.00 N ATOM 569 CA GLU A 43 8.570 6.620 -5.043 1.00 0.00 C ATOM 570 C GLU A 43 8.136 6.613 -6.510 1.00 0.00 C ATOM 571 O GLU A 43 8.947 6.862 -7.402 1.00 0.00 O ATOM 572 CB GLU A 43 9.348 5.349 -4.695 1.00 0.00 C ATOM 573 CG GLU A 43 10.689 5.309 -5.430 1.00 0.00 C ATOM 574 CD GLU A 43 11.609 4.242 -4.833 1.00 0.00 C ATOM 575 OE1 GLU A 43 11.143 3.148 -4.482 1.00 0.00 O ATOM 576 OE2 GLU A 43 12.850 4.581 -4.742 1.00 0.00 O ATOM 0 H GLU A 43 7.158 5.938 -3.652 1.00 0.00 H new ATOM 0 HA GLU A 43 9.235 7.469 -4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 43 9.517 5.305 -3.619 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.757 4.472 -4.961 1.00 0.00 H new ATOM 0 HG2 GLU A 43 10.523 5.101 -6.487 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.170 6.285 -5.369 1.00 0.00 H new ATOM 582 N SER A 44 6.859 6.325 -6.715 1.00 0.00 N ATOM 583 CA SER A 44 6.309 6.283 -8.060 1.00 0.00 C ATOM 584 C SER A 44 5.747 7.654 -8.438 1.00 0.00 C ATOM 585 O SER A 44 5.260 7.843 -9.551 1.00 0.00 O ATOM 586 CB SER A 44 5.222 5.213 -8.175 1.00 0.00 C ATOM 587 OG SER A 44 3.972 5.664 -7.660 1.00 0.00 O ATOM 0 H SER A 44 6.190 6.119 -5.973 1.00 0.00 H new ATOM 0 HA SER A 44 7.111 6.024 -8.751 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.102 4.929 -9.221 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.535 4.319 -7.636 1.00 0.00 H new ATOM 0 HG SER A 44 4.106 6.052 -6.770 1.00 0.00 H new ATOM 592 N ASN A 45 5.833 8.576 -7.490 1.00 0.00 N ATOM 593 CA ASN A 45 5.339 9.925 -7.710 1.00 0.00 C ATOM 594 C ASN A 45 3.815 9.934 -7.577 1.00 0.00 C ATOM 595 O ASN A 45 3.157 10.882 -8.000 1.00 0.00 O ATOM 596 CB ASN A 45 5.694 10.419 -9.114 1.00 0.00 C ATOM 597 CG ASN A 45 5.886 11.937 -9.129 1.00 0.00 C ATOM 598 OD1 ASN A 45 4.946 12.709 -9.027 1.00 0.00 O ATOM 599 ND2 ASN A 45 7.152 12.321 -9.262 1.00 0.00 N ATOM 0 H ASN A 45 6.238 8.415 -6.568 1.00 0.00 H new ATOM 0 HA ASN A 45 5.801 10.578 -6.970 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.606 9.930 -9.456 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.904 10.142 -9.812 1.00 0.00 H new ATOM 0 HD21 ASN A 45 7.384 13.314 -9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.891 11.623 -9.342 1.00 0.00 H new ATOM 605 N GLY A 46 3.299 8.865 -6.988 1.00 0.00 N ATOM 606 CA GLY A 46 1.864 8.737 -6.794 1.00 0.00 C ATOM 607 C GLY A 46 1.193 8.150 -8.038 1.00 0.00 C ATOM 608 O GLY A 46 -0.023 8.252 -8.197 1.00 0.00 O ATOM 0 H GLY A 46 3.848 8.080 -6.639 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.665 8.098 -5.933 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.435 9.714 -6.572 1.00 0.00 H new ATOM 612 N THR A 47 2.014 7.548 -8.885 1.00 0.00 N ATOM 613 CA THR A 47 1.514 6.945 -10.110 1.00 0.00 C ATOM 614 C THR A 47 1.025 5.521 -9.841 1.00 0.00 C ATOM 615 O THR A 47 -0.053 5.135 -10.291 1.00 0.00 O ATOM 616 CB THR A 47 2.624 7.018 -11.160 1.00 0.00 C ATOM 617 OG1 THR A 47 3.711 6.314 -10.566 1.00 0.00 O ATOM 618 CG2 THR A 47 3.160 8.439 -11.348 1.00 0.00 C ATOM 0 H THR A 47 3.021 7.464 -8.748 1.00 0.00 H new ATOM 0 HA THR A 47 0.649 7.486 -10.493 1.00 0.00 H new ATOM 0 HB THR A 47 2.248 6.643 -12.112 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.516 6.873 -10.592 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.945 8.435 -12.104 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.350 9.094 -11.670 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.567 8.802 -10.404 1.00 0.00 H new ATOM 626 N LEU A 48 1.841 4.778 -9.108 1.00 0.00 N ATOM 627 CA LEU A 48 1.505 3.404 -8.774 1.00 0.00 C ATOM 628 C LEU A 48 0.137 3.370 -8.089 1.00 0.00 C ATOM 629 O LEU A 48 -0.214 4.288 -7.350 1.00 0.00 O ATOM 630 CB LEU A 48 2.622 2.765 -7.948 1.00 0.00 C ATOM 631 CG LEU A 48 2.593 1.238 -7.847 1.00 0.00 C ATOM 632 CD1 LEU A 48 2.471 0.599 -9.231 1.00 0.00 C ATOM 633 CD2 LEU A 48 3.809 0.715 -7.079 1.00 0.00 C ATOM 0 H LEU A 48 2.734 5.101 -8.736 1.00 0.00 H new ATOM 0 HA LEU A 48 1.424 2.801 -9.678 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.579 3.063 -8.376 1.00 0.00 H new ATOM 0 HB3 LEU A 48 2.582 3.177 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 48 1.707 0.951 -7.281 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.453 -0.486 -9.130 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.550 0.935 -9.707 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.324 0.892 -9.844 1.00 0.00 H new ATOM 0 HD21 LEU A 48 3.763 -0.373 -7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.721 1.013 -7.595 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.810 1.131 -6.072 1.00 0.00 H new ATOM 644 N THR A 49 -0.599 2.302 -8.360 1.00 0.00 N ATOM 645 CA THR A 49 -1.920 2.137 -7.779 1.00 0.00 C ATOM 646 C THR A 49 -2.010 0.807 -7.028 1.00 0.00 C ATOM 647 O THR A 49 -1.026 0.075 -6.935 1.00 0.00 O ATOM 648 CB THR A 49 -2.950 2.270 -8.902 1.00 0.00 C ATOM 649 OG1 THR A 49 -2.960 0.986 -9.519 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.486 3.214 -10.014 1.00 0.00 C ATOM 0 H THR A 49 -0.305 1.543 -8.974 1.00 0.00 H new ATOM 0 HA THR A 49 -2.125 2.909 -7.037 1.00 0.00 H new ATOM 0 HB THR A 49 -3.892 2.631 -8.489 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.603 0.983 -10.258 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.254 3.272 -10.786 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.312 4.207 -9.599 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.561 2.836 -10.450 1.00 0.00 H new ATOM 658 N LEU A 50 -3.199 0.536 -6.511 1.00 0.00 N ATOM 659 CA LEU A 50 -3.431 -0.694 -5.771 1.00 0.00 C ATOM 660 C LEU A 50 -4.282 -1.642 -6.618 1.00 0.00 C ATOM 661 O LEU A 50 -5.476 -1.412 -6.804 1.00 0.00 O ATOM 662 CB LEU A 50 -4.033 -0.387 -4.398 1.00 0.00 C ATOM 663 CG LEU A 50 -4.482 -1.597 -3.577 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.295 -2.247 -2.863 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.598 -1.216 -2.602 1.00 0.00 C ATOM 0 H LEU A 50 -4.012 1.146 -6.589 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.488 -1.204 -5.574 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.297 0.169 -3.817 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.891 0.271 -4.538 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.892 -2.340 -4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -3.642 -3.105 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.563 -2.578 -3.600 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.833 -1.523 -2.193 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -5.898 -2.095 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.238 -0.446 -1.920 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.454 -0.836 -3.159 1.00 0.00 H new ATOM 676 N SER A 51 -3.634 -2.688 -7.109 1.00 0.00 N ATOM 677 CA SER A 51 -4.316 -3.672 -7.932 1.00 0.00 C ATOM 678 C SER A 51 -5.446 -4.328 -7.135 1.00 0.00 C ATOM 679 O SER A 51 -6.535 -4.549 -7.662 1.00 0.00 O ATOM 680 CB SER A 51 -3.341 -4.735 -8.443 1.00 0.00 C ATOM 681 OG SER A 51 -3.514 -4.993 -9.833 1.00 0.00 O ATOM 0 H SER A 51 -2.644 -2.876 -6.953 1.00 0.00 H new ATOM 0 HA SER A 51 -4.739 -3.160 -8.797 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.318 -4.407 -8.260 1.00 0.00 H new ATOM 0 HB3 SER A 51 -3.485 -5.659 -7.882 1.00 0.00 H new ATOM 0 HG SER A 51 -2.873 -5.675 -10.121 1.00 0.00 H new ATOM 686 N HIS A 52 -5.147 -4.621 -5.877 1.00 0.00 N ATOM 687 CA HIS A 52 -6.124 -5.247 -5.004 1.00 0.00 C ATOM 688 C HIS A 52 -5.538 -5.384 -3.596 1.00 0.00 C ATOM 689 O HIS A 52 -4.400 -4.990 -3.352 1.00 0.00 O ATOM 690 CB HIS A 52 -6.595 -6.584 -5.582 1.00 0.00 C ATOM 691 CG HIS A 52 -5.525 -7.648 -5.619 1.00 0.00 C ATOM 692 ND1 HIS A 52 -5.359 -8.580 -4.610 1.00 0.00 N ATOM 693 CD2 HIS A 52 -4.569 -7.919 -6.554 1.00 0.00 C ATOM 694 CE1 HIS A 52 -4.346 -9.371 -4.932 1.00 0.00 C ATOM 695 NE2 HIS A 52 -3.857 -8.959 -6.138 1.00 0.00 N ATOM 0 H HIS A 52 -4.243 -4.436 -5.443 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.010 -4.617 -4.934 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.435 -6.948 -4.990 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.965 -6.420 -6.594 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.921 -8.647 -3.762 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -4.417 -7.379 -7.477 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -3.973 -10.196 -4.344 1.00 0.00 H new ATOM 703 N PHE A 53 -6.345 -5.946 -2.707 1.00 0.00 N ATOM 704 CA PHE A 53 -5.922 -6.141 -1.330 1.00 0.00 C ATOM 705 C PHE A 53 -5.193 -7.475 -1.164 1.00 0.00 C ATOM 706 O PHE A 53 -5.077 -8.247 -2.116 1.00 0.00 O ATOM 707 CB PHE A 53 -7.188 -6.154 -0.471 1.00 0.00 C ATOM 708 CG PHE A 53 -7.493 -4.817 0.207 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.633 -4.312 1.132 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.624 -4.134 -0.114 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.916 -3.070 1.762 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.907 -2.892 0.516 1.00 0.00 C ATOM 713 CZ PHE A 53 -8.048 -2.387 1.441 1.00 0.00 C ATOM 0 H PHE A 53 -7.289 -6.272 -2.913 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.238 -5.345 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.036 -6.435 -1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.088 -6.923 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.735 -4.855 1.388 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.307 -4.535 -0.848 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.233 -2.668 2.495 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.805 -2.349 0.260 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.264 -1.444 1.921 1.00 0.00 H new ATOM 722 N GLY A 54 -4.720 -7.708 0.051 1.00 0.00 N ATOM 723 CA GLY A 54 -4.006 -8.936 0.354 1.00 0.00 C ATOM 724 C GLY A 54 -2.838 -9.144 -0.611 1.00 0.00 C ATOM 725 O GLY A 54 -2.568 -8.291 -1.455 1.00 0.00 O ATOM 0 H GLY A 54 -4.817 -7.066 0.838 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.634 -8.901 1.378 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.689 -9.783 0.291 1.00 0.00 H new ATOM 729 N LYS A 55 -2.176 -10.281 -0.454 1.00 0.00 N ATOM 730 CA LYS A 55 -1.043 -10.610 -1.301 1.00 0.00 C ATOM 731 C LYS A 55 -1.530 -10.827 -2.735 1.00 0.00 C ATOM 732 O LYS A 55 -2.630 -11.332 -2.952 1.00 0.00 O ATOM 733 CB LYS A 55 -0.273 -11.802 -0.727 1.00 0.00 C ATOM 734 CG LYS A 55 0.115 -11.553 0.732 1.00 0.00 C ATOM 735 CD LYS A 55 0.828 -12.769 1.325 1.00 0.00 C ATOM 736 CE LYS A 55 0.038 -13.348 2.501 1.00 0.00 C ATOM 737 NZ LYS A 55 0.698 -13.013 3.783 1.00 0.00 N ATOM 0 H LYS A 55 -2.403 -10.986 0.247 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.333 -9.783 -1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -0.884 -12.702 -0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.624 -11.980 -1.320 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.764 -10.680 0.795 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.778 -11.330 1.316 1.00 0.00 H new ATOM 0 HD2 LYS A 55 0.954 -13.532 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.826 -12.483 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.978 -12.953 2.494 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.040 -14.430 2.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.083 -13.293 4.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.603 -13.521 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.872 -11.989 3.826 1.00 0.00 H new ATOM 747 N CYS A 56 -0.687 -10.432 -3.678 1.00 0.00 N ATOM 748 CA CYS A 56 -1.017 -10.576 -5.085 1.00 0.00 C ATOM 749 C CYS A 56 -1.476 -12.014 -5.327 1.00 0.00 C ATOM 750 O CYS A 56 -0.797 -12.962 -4.931 1.00 0.00 O ATOM 751 CB CYS A 56 0.160 -10.194 -5.985 1.00 0.00 C ATOM 752 SG CYS A 56 -0.296 -9.261 -7.492 1.00 0.00 S ATOM 0 H CYS A 56 0.224 -10.012 -3.495 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.824 -9.890 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.864 -9.598 -5.405 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.682 -11.104 -6.282 1.00 0.00 H new