USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 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 46 THR OG1 : rot -84:sc= 0.262 USER MOD Set 1.2: A 51 THR OG1 : rot -101:sc= 1.29 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.653 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.0818 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0228 USER MOD Single : A 37 MET CE :methyl -161:sc= -0.0597 (180deg=-1.04) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 73:sc= 0.0989 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 106:sc= 0.206 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -11.254 -3.509 -0.868 1.00 0.00 N ATOM 60 CA GLY A 7 -9.959 -2.876 -0.693 1.00 0.00 C ATOM 61 C GLY A 7 -9.910 -1.987 0.534 1.00 0.00 C ATOM 62 O GLY A 7 -10.743 -1.095 0.698 1.00 0.00 O ATOM 0 HA2 GLY A 7 -9.190 -3.644 -0.612 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.725 -2.283 -1.577 1.00 0.00 H new ATOM 66 N LYS A 8 -8.932 -2.230 1.400 1.00 0.00 N ATOM 67 CA LYS A 8 -8.776 -1.446 2.619 1.00 0.00 C ATOM 68 C LYS A 8 -8.014 -0.154 2.341 1.00 0.00 C ATOM 69 O LYS A 8 -7.254 -0.065 1.377 1.00 0.00 O ATOM 70 CB LYS A 8 -8.044 -2.263 3.686 1.00 0.00 C ATOM 71 CG LYS A 8 -8.926 -3.287 4.379 1.00 0.00 C ATOM 72 CD LYS A 8 -9.147 -4.513 3.509 1.00 0.00 C ATOM 73 CE LYS A 8 -8.080 -5.569 3.754 1.00 0.00 C ATOM 74 NZ LYS A 8 -8.354 -6.821 2.995 1.00 0.00 N ATOM 0 H LYS A 8 -8.235 -2.965 1.280 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.770 -1.189 2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.200 -2.776 3.224 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.634 -1.584 4.433 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.466 -3.586 5.321 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.887 -2.835 4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.131 -4.934 3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.138 -4.222 2.459 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.106 -5.175 3.465 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.029 -5.794 4.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.604 -7.515 3.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.272 -7.211 3.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.377 -6.612 1.977 1.00 0.00 H new ATOM 88 N VAL A 9 -8.221 0.845 3.194 1.00 0.00 N ATOM 89 CA VAL A 9 -7.551 2.131 3.042 1.00 0.00 C ATOM 90 C VAL A 9 -6.641 2.421 4.230 1.00 0.00 C ATOM 91 O VAL A 9 -7.109 2.760 5.316 1.00 0.00 O ATOM 92 CB VAL A 9 -8.567 3.279 2.895 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.849 4.611 2.738 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.495 3.022 1.718 1.00 0.00 C ATOM 0 H VAL A 9 -8.847 0.788 3.997 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.950 2.069 2.135 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.171 3.324 3.801 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.583 5.410 2.635 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.231 4.797 3.616 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.218 4.582 1.850 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.206 3.843 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.909 2.949 0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.036 2.089 1.878 1.00 0.00 H new ATOM 104 N PHE A 10 -5.336 2.284 4.016 1.00 0.00 N ATOM 105 CA PHE A 10 -4.359 2.531 5.070 1.00 0.00 C ATOM 106 C PHE A 10 -3.674 3.880 4.871 1.00 0.00 C ATOM 107 O PHE A 10 -3.436 4.307 3.742 1.00 0.00 O ATOM 108 CB PHE A 10 -3.313 1.415 5.096 1.00 0.00 C ATOM 109 CG PHE A 10 -3.801 0.151 5.744 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.779 -0.621 5.138 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.282 -0.266 6.959 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.231 -1.784 5.732 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.729 -1.428 7.558 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.704 -2.189 6.944 1.00 0.00 C ATOM 0 H PHE A 10 -4.931 2.003 3.123 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.887 2.548 6.024 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.004 1.194 4.074 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.429 1.768 5.627 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.193 -0.310 4.190 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.519 0.324 7.444 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.995 -2.376 5.250 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.316 -1.741 8.506 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.054 -3.098 7.410 1.00 0.00 H new ATOM 124 N ARG A 11 -3.361 4.546 5.978 1.00 0.00 N ATOM 125 CA ARG A 11 -2.706 5.848 5.927 1.00 0.00 C ATOM 126 C ARG A 11 -1.246 5.739 6.358 1.00 0.00 C ATOM 127 O ARG A 11 -0.896 4.907 7.194 1.00 0.00 O ATOM 128 CB ARG A 11 -3.440 6.848 6.822 1.00 0.00 C ATOM 129 CG ARG A 11 -2.832 8.241 6.806 1.00 0.00 C ATOM 130 CD ARG A 11 -3.360 9.065 5.642 1.00 0.00 C ATOM 131 NE ARG A 11 -3.233 10.500 5.886 1.00 0.00 N ATOM 132 CZ ARG A 11 -3.877 11.424 5.182 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.689 11.067 4.197 1.00 0.00 N ATOM 134 NH2 ARG A 11 -3.710 12.710 5.464 1.00 0.00 N ATOM 0 H ARG A 11 -3.550 4.206 6.921 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.738 6.202 4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.481 6.911 6.504 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.442 6.473 7.846 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.057 8.748 7.744 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.747 8.165 6.737 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.816 8.802 4.735 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.407 8.818 5.468 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.616 10.809 6.638 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.821 10.080 3.977 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.182 11.780 3.659 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.087 12.989 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.205 13.419 4.923 1.00 0.00 H new ATOM 148 N ALA A 12 -0.399 6.585 5.781 1.00 0.00 N ATOM 149 CA ALA A 12 1.022 6.584 6.106 1.00 0.00 C ATOM 150 C ALA A 12 1.303 7.437 7.338 1.00 0.00 C ATOM 151 O ALA A 12 1.254 8.667 7.279 1.00 0.00 O ATOM 152 CB ALA A 12 1.835 7.083 4.920 1.00 0.00 C ATOM 0 H ALA A 12 -0.672 7.280 5.086 1.00 0.00 H new ATOM 0 HA ALA A 12 1.318 5.559 6.330 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.894 7.077 5.177 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.666 6.431 4.063 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.528 8.099 4.670 1.00 0.00 H new ATOM 158 N LEU A 13 1.596 6.778 8.454 1.00 0.00 N ATOM 159 CA LEU A 13 1.884 7.476 9.702 1.00 0.00 C ATOM 160 C LEU A 13 3.115 8.365 9.556 1.00 0.00 C ATOM 161 O LEU A 13 3.239 9.386 10.233 1.00 0.00 O ATOM 162 CB LEU A 13 2.098 6.470 10.834 1.00 0.00 C ATOM 163 CG LEU A 13 0.949 5.495 11.092 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.443 4.277 11.856 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.175 6.184 11.852 1.00 0.00 C ATOM 0 H LEU A 13 1.640 5.761 8.520 1.00 0.00 H new ATOM 0 HA LEU A 13 1.029 8.108 9.943 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.996 5.892 10.615 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.292 7.023 11.753 1.00 0.00 H new ATOM 0 HG LEU A 13 0.559 5.161 10.130 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.611 3.595 12.030 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.212 3.770 11.274 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.860 4.592 12.812 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.984 5.475 12.027 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.202 6.548 12.808 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.549 7.024 11.266 1.00 0.00 H new ATOM 177 N TYR A 14 4.021 7.971 8.669 1.00 0.00 N ATOM 178 CA TYR A 14 5.243 8.731 8.435 1.00 0.00 C ATOM 179 C TYR A 14 5.848 8.387 7.077 1.00 0.00 C ATOM 180 O TYR A 14 5.548 7.343 6.497 1.00 0.00 O ATOM 181 CB TYR A 14 6.261 8.456 9.543 1.00 0.00 C ATOM 182 CG TYR A 14 5.630 8.195 10.892 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.213 6.919 11.250 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.452 9.223 11.809 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.635 6.675 12.482 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.877 8.989 13.043 1.00 0.00 C ATOM 187 CZ TYR A 14 4.470 7.713 13.375 1.00 0.00 C ATOM 188 OH TYR A 14 3.896 7.476 14.602 1.00 0.00 O ATOM 0 H TYR A 14 3.932 7.129 8.100 1.00 0.00 H new ATOM 0 HA TYR A 14 4.987 9.790 8.441 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.868 7.595 9.262 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.935 9.308 9.625 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.343 6.104 10.554 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.769 10.223 11.553 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.315 5.677 12.744 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.747 9.800 13.744 1.00 0.00 H new ATOM 0 HH TYR A 14 3.854 8.313 15.111 1.00 0.00 H new ATOM 198 N THR A 15 6.703 9.273 6.575 1.00 0.00 N ATOM 199 CA THR A 15 7.350 9.064 5.286 1.00 0.00 C ATOM 200 C THR A 15 8.259 7.841 5.318 1.00 0.00 C ATOM 201 O THR A 15 9.210 7.782 6.097 1.00 0.00 O ATOM 202 CB THR A 15 8.179 10.294 4.868 1.00 0.00 C ATOM 203 OG1 THR A 15 7.329 11.440 4.751 1.00 0.00 O ATOM 204 CG2 THR A 15 8.888 10.044 3.546 1.00 0.00 C ATOM 0 H THR A 15 6.963 10.142 7.042 1.00 0.00 H new ATOM 0 HA THR A 15 6.556 8.904 4.557 1.00 0.00 H new ATOM 0 HB THR A 15 8.931 10.477 5.636 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.863 12.218 4.487 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.467 10.926 3.271 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.556 9.189 3.647 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.150 9.838 2.771 1.00 0.00 H new ATOM 212 N PHE A 16 7.959 6.865 4.468 1.00 0.00 N ATOM 213 CA PHE A 16 8.750 5.641 4.399 1.00 0.00 C ATOM 214 C PHE A 16 9.553 5.584 3.103 1.00 0.00 C ATOM 215 O PHE A 16 9.144 6.138 2.083 1.00 0.00 O ATOM 216 CB PHE A 16 7.840 4.415 4.502 1.00 0.00 C ATOM 217 CG PHE A 16 8.502 3.139 4.066 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.463 2.535 4.860 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.163 2.545 2.861 1.00 0.00 C ATOM 220 CE1 PHE A 16 10.074 1.361 4.461 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.770 1.371 2.457 1.00 0.00 C ATOM 222 CZ PHE A 16 9.727 0.778 3.258 1.00 0.00 C ATOM 0 H PHE A 16 7.174 6.897 3.817 1.00 0.00 H new ATOM 0 HA PHE A 16 9.447 5.641 5.237 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.505 4.307 5.533 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.951 4.580 3.893 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.738 2.987 5.802 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.416 3.005 2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.822 0.900 5.089 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.497 0.917 1.516 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.203 -0.139 2.944 1.00 0.00 H new ATOM 232 N GLU A 17 10.699 4.912 3.153 1.00 0.00 N ATOM 233 CA GLU A 17 11.560 4.784 1.983 1.00 0.00 C ATOM 234 C GLU A 17 11.822 3.316 1.658 1.00 0.00 C ATOM 235 O GLU A 17 12.422 2.578 2.441 1.00 0.00 O ATOM 236 CB GLU A 17 12.886 5.511 2.218 1.00 0.00 C ATOM 237 CG GLU A 17 12.729 7.004 2.452 1.00 0.00 C ATOM 238 CD GLU A 17 13.962 7.629 3.075 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.232 7.354 4.263 1.00 0.00 O ATOM 240 OE2 GLU A 17 14.657 8.394 2.374 1.00 0.00 O ATOM 0 H GLU A 17 11.052 4.448 3.990 1.00 0.00 H new ATOM 0 HA GLU A 17 11.049 5.240 1.135 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.386 5.068 3.079 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.535 5.353 1.356 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.517 7.496 1.503 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.871 7.178 3.101 1.00 0.00 H new ATOM 247 N PRO A 18 11.362 2.881 0.476 1.00 0.00 N ATOM 248 CA PRO A 18 11.535 1.499 0.020 1.00 0.00 C ATOM 249 C PRO A 18 12.986 1.176 -0.316 1.00 0.00 C ATOM 250 O PRO A 18 13.549 1.717 -1.268 1.00 0.00 O ATOM 251 CB PRO A 18 10.667 1.430 -1.240 1.00 0.00 C ATOM 252 CG PRO A 18 10.602 2.835 -1.732 1.00 0.00 C ATOM 253 CD PRO A 18 10.639 3.705 -0.507 1.00 0.00 C ATOM 0 HA PRO A 18 11.254 0.779 0.789 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.106 0.769 -1.987 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.673 1.043 -1.016 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.440 3.056 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.691 3.006 -2.305 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.154 4.646 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.636 3.955 -0.161 1.00 0.00 H new ATOM 261 N ARG A 19 13.588 0.291 0.472 1.00 0.00 N ATOM 262 CA ARG A 19 14.975 -0.104 0.258 1.00 0.00 C ATOM 263 C ARG A 19 15.113 -0.943 -1.009 1.00 0.00 C ATOM 264 O ARG A 19 16.158 -0.936 -1.661 1.00 0.00 O ATOM 265 CB ARG A 19 15.496 -0.890 1.462 1.00 0.00 C ATOM 266 CG ARG A 19 15.933 -0.010 2.622 1.00 0.00 C ATOM 267 CD ARG A 19 14.756 0.377 3.502 1.00 0.00 C ATOM 268 NE ARG A 19 15.135 1.342 4.531 1.00 0.00 N ATOM 269 CZ ARG A 19 14.295 1.806 5.449 1.00 0.00 C ATOM 270 NH1 ARG A 19 13.034 1.396 5.467 1.00 0.00 N ATOM 271 NH2 ARG A 19 14.715 2.683 6.352 1.00 0.00 N ATOM 0 H ARG A 19 13.137 -0.166 1.264 1.00 0.00 H new ATOM 0 HA ARG A 19 15.569 0.802 0.140 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.716 -1.570 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.339 -1.505 1.146 1.00 0.00 H new ATOM 0 HG2 ARG A 19 16.677 -0.537 3.219 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.412 0.890 2.237 1.00 0.00 H new ATOM 0 HD2 ARG A 19 13.964 0.799 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.348 -0.516 3.975 1.00 0.00 H new ATOM 0 HE ARG A 19 16.098 1.678 4.545 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.707 0.722 4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.391 1.754 6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.684 3.001 6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 19 14.069 3.039 7.057 1.00 0.00 H new ATOM 285 N THR A 20 14.051 -1.665 -1.353 1.00 0.00 N ATOM 286 CA THR A 20 14.054 -2.510 -2.540 1.00 0.00 C ATOM 287 C THR A 20 13.233 -1.885 -3.662 1.00 0.00 C ATOM 288 O THR A 20 12.253 -1.177 -3.427 1.00 0.00 O ATOM 289 CB THR A 20 13.497 -3.913 -2.232 1.00 0.00 C ATOM 290 OG1 THR A 20 12.071 -3.859 -2.113 1.00 0.00 O ATOM 291 CG2 THR A 20 14.099 -4.464 -0.948 1.00 0.00 C ATOM 0 H THR A 20 13.178 -1.681 -0.826 1.00 0.00 H new ATOM 0 HA THR A 20 15.092 -2.601 -2.860 1.00 0.00 H new ATOM 0 HB THR A 20 13.767 -4.576 -3.054 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.725 -4.755 -1.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.691 -5.455 -0.751 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.182 -4.532 -1.054 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.856 -3.800 -0.118 1.00 0.00 H new ATOM 299 N PRO A 21 13.638 -2.151 -4.913 1.00 0.00 N ATOM 300 CA PRO A 21 12.952 -1.625 -6.096 1.00 0.00 C ATOM 301 C PRO A 21 11.580 -2.259 -6.301 1.00 0.00 C ATOM 302 O PRO A 21 10.866 -1.925 -7.246 1.00 0.00 O ATOM 303 CB PRO A 21 13.891 -1.999 -7.246 1.00 0.00 C ATOM 304 CG PRO A 21 14.644 -3.185 -6.750 1.00 0.00 C ATOM 305 CD PRO A 21 14.797 -2.988 -5.267 1.00 0.00 C ATOM 0 HA PRO A 21 12.761 -0.555 -6.014 1.00 0.00 H new ATOM 0 HB2 PRO A 21 13.333 -2.235 -8.152 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.564 -1.177 -7.491 1.00 0.00 H new ATOM 0 HG2 PRO A 21 14.106 -4.108 -6.968 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.617 -3.261 -7.236 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.785 -3.938 -4.732 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.738 -2.496 -5.022 1.00 0.00 H new ATOM 313 N ASP A 22 11.218 -3.175 -5.410 1.00 0.00 N ATOM 314 CA ASP A 22 9.931 -3.855 -5.492 1.00 0.00 C ATOM 315 C ASP A 22 8.943 -3.273 -4.486 1.00 0.00 C ATOM 316 O ASP A 22 7.765 -3.628 -4.482 1.00 0.00 O ATOM 317 CB ASP A 22 10.105 -5.355 -5.245 1.00 0.00 C ATOM 318 CG ASP A 22 10.561 -6.097 -6.486 1.00 0.00 C ATOM 319 OD1 ASP A 22 9.712 -6.367 -7.360 1.00 0.00 O ATOM 320 OD2 ASP A 22 11.767 -6.408 -6.581 1.00 0.00 O ATOM 0 H ASP A 22 11.798 -3.464 -4.622 1.00 0.00 H new ATOM 0 HA ASP A 22 9.532 -3.704 -6.495 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.832 -5.507 -4.447 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.160 -5.776 -4.900 1.00 0.00 H new ATOM 325 N GLU A 23 9.433 -2.377 -3.635 1.00 0.00 N ATOM 326 CA GLU A 23 8.593 -1.747 -2.623 1.00 0.00 C ATOM 327 C GLU A 23 7.996 -0.443 -3.145 1.00 0.00 C ATOM 328 O GLU A 23 8.410 0.068 -4.187 1.00 0.00 O ATOM 329 CB GLU A 23 9.401 -1.478 -1.352 1.00 0.00 C ATOM 330 CG GLU A 23 9.643 -2.719 -0.510 1.00 0.00 C ATOM 331 CD GLU A 23 10.870 -2.595 0.373 1.00 0.00 C ATOM 332 OE1 GLU A 23 11.280 -1.451 0.662 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.419 -3.642 0.775 1.00 0.00 O ATOM 0 H GLU A 23 10.406 -2.071 -3.626 1.00 0.00 H new ATOM 0 HA GLU A 23 7.778 -2.431 -2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.362 -1.043 -1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.877 -0.737 -0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.769 -2.907 0.113 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.758 -3.582 -1.166 1.00 0.00 H new ATOM 340 N LEU A 24 7.022 0.089 -2.416 1.00 0.00 N ATOM 341 CA LEU A 24 6.367 1.333 -2.805 1.00 0.00 C ATOM 342 C LEU A 24 6.799 2.482 -1.900 1.00 0.00 C ATOM 343 O LEU A 24 6.916 2.319 -0.685 1.00 0.00 O ATOM 344 CB LEU A 24 4.847 1.170 -2.751 1.00 0.00 C ATOM 345 CG LEU A 24 4.026 2.385 -3.188 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.009 2.500 -4.704 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.609 2.295 -2.642 1.00 0.00 C ATOM 0 H LEU A 24 6.668 -0.321 -1.552 1.00 0.00 H new ATOM 0 HA LEU A 24 6.665 1.568 -3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.570 0.324 -3.380 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.565 0.914 -1.730 1.00 0.00 H new ATOM 0 HG LEU A 24 4.494 3.281 -2.782 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.420 3.370 -4.996 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.029 2.612 -5.072 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.565 1.601 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.039 3.167 -2.963 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.131 1.391 -3.019 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.640 2.262 -1.553 1.00 0.00 H new ATOM 359 N TYR A 25 7.033 3.644 -2.499 1.00 0.00 N ATOM 360 CA TYR A 25 7.453 4.821 -1.747 1.00 0.00 C ATOM 361 C TYR A 25 6.278 5.766 -1.515 1.00 0.00 C ATOM 362 O TYR A 25 5.557 6.120 -2.448 1.00 0.00 O ATOM 363 CB TYR A 25 8.573 5.553 -2.488 1.00 0.00 C ATOM 364 CG TYR A 25 8.733 6.997 -2.069 1.00 0.00 C ATOM 365 CD1 TYR A 25 9.509 7.339 -0.968 1.00 0.00 C ATOM 366 CD2 TYR A 25 8.109 8.019 -2.773 1.00 0.00 C ATOM 367 CE1 TYR A 25 9.658 8.656 -0.580 1.00 0.00 C ATOM 368 CE2 TYR A 25 8.254 9.339 -2.393 1.00 0.00 C ATOM 369 CZ TYR A 25 9.029 9.653 -1.297 1.00 0.00 C ATOM 370 OH TYR A 25 9.175 10.967 -0.915 1.00 0.00 O ATOM 0 H TYR A 25 6.939 3.797 -3.503 1.00 0.00 H new ATOM 0 HA TYR A 25 7.825 4.488 -0.778 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.513 5.028 -2.319 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.375 5.514 -3.559 1.00 0.00 H new ATOM 0 HD1 TYR A 25 10.004 6.561 -0.406 1.00 0.00 H new ATOM 0 HD2 TYR A 25 7.500 7.777 -3.632 1.00 0.00 H new ATOM 0 HE1 TYR A 25 10.263 8.904 0.279 1.00 0.00 H new ATOM 0 HE2 TYR A 25 7.762 10.122 -2.952 1.00 0.00 H new ATOM 0 HH TYR A 25 8.669 11.543 -1.525 1.00 0.00 H new ATOM 380 N PHE A 26 6.093 6.173 -0.263 1.00 0.00 N ATOM 381 CA PHE A 26 5.006 7.078 0.093 1.00 0.00 C ATOM 382 C PHE A 26 5.478 8.124 1.099 1.00 0.00 C ATOM 383 O PHE A 26 6.477 7.929 1.790 1.00 0.00 O ATOM 384 CB PHE A 26 3.829 6.291 0.673 1.00 0.00 C ATOM 385 CG PHE A 26 4.241 5.231 1.654 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.661 3.987 1.213 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.207 5.479 3.017 1.00 0.00 C ATOM 388 CE1 PHE A 26 5.041 3.009 2.114 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.586 4.506 3.921 1.00 0.00 C ATOM 390 CZ PHE A 26 5.003 3.269 3.469 1.00 0.00 C ATOM 0 H PHE A 26 6.681 5.891 0.521 1.00 0.00 H new ATOM 0 HA PHE A 26 4.681 7.590 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.146 6.984 1.165 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.277 5.825 -0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.692 3.778 0.154 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.881 6.444 3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.367 2.043 1.758 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.556 4.712 4.981 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.299 2.507 4.175 1.00 0.00 H new ATOM 400 N GLU A 27 4.750 9.234 1.175 1.00 0.00 N ATOM 401 CA GLU A 27 5.094 10.311 2.095 1.00 0.00 C ATOM 402 C GLU A 27 4.125 10.351 3.273 1.00 0.00 C ATOM 403 O GLU A 27 3.035 9.783 3.212 1.00 0.00 O ATOM 404 CB GLU A 27 5.085 11.657 1.367 1.00 0.00 C ATOM 405 CG GLU A 27 6.332 11.909 0.537 1.00 0.00 C ATOM 406 CD GLU A 27 6.277 13.225 -0.215 1.00 0.00 C ATOM 407 OE1 GLU A 27 5.731 13.243 -1.338 1.00 0.00 O ATOM 408 OE2 GLU A 27 6.781 14.235 0.319 1.00 0.00 O ATOM 0 H GLU A 27 3.919 9.410 0.611 1.00 0.00 H new ATOM 0 HA GLU A 27 6.097 10.120 2.478 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.211 11.703 0.717 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.979 12.456 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.205 11.904 1.189 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.461 11.093 -0.175 1.00 0.00 H new ATOM 415 N GLU A 28 4.532 11.026 4.344 1.00 0.00 N ATOM 416 CA GLU A 28 3.700 11.139 5.536 1.00 0.00 C ATOM 417 C GLU A 28 2.335 11.730 5.194 1.00 0.00 C ATOM 418 O GLU A 28 2.232 12.885 4.784 1.00 0.00 O ATOM 419 CB GLU A 28 4.394 12.006 6.589 1.00 0.00 C ATOM 420 CG GLU A 28 3.537 12.279 7.814 1.00 0.00 C ATOM 421 CD GLU A 28 4.262 13.101 8.861 1.00 0.00 C ATOM 422 OE1 GLU A 28 5.465 12.850 9.084 1.00 0.00 O ATOM 423 OE2 GLU A 28 3.627 13.996 9.458 1.00 0.00 O ATOM 0 H GLU A 28 5.432 11.502 4.410 1.00 0.00 H new ATOM 0 HA GLU A 28 3.552 10.138 5.940 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.315 11.514 6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.678 12.956 6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.631 12.803 7.510 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.225 11.331 8.253 1.00 0.00 H new ATOM 430 N GLY A 29 1.290 10.927 5.365 1.00 0.00 N ATOM 431 CA GLY A 29 -0.055 11.386 5.070 1.00 0.00 C ATOM 432 C GLY A 29 -0.462 11.104 3.637 1.00 0.00 C ATOM 433 O GLY A 29 -0.891 12.006 2.917 1.00 0.00 O ATOM 0 H GLY A 29 1.350 9.966 5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.758 10.900 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.120 12.458 5.259 1.00 0.00 H new ATOM 437 N ASP A 30 -0.326 9.850 3.221 1.00 0.00 N ATOM 438 CA ASP A 30 -0.683 9.451 1.865 1.00 0.00 C ATOM 439 C ASP A 30 -1.580 8.217 1.879 1.00 0.00 C ATOM 440 O ASP A 30 -1.247 7.202 2.492 1.00 0.00 O ATOM 441 CB ASP A 30 0.578 9.170 1.045 1.00 0.00 C ATOM 442 CG ASP A 30 1.364 10.431 0.743 1.00 0.00 C ATOM 443 OD1 ASP A 30 1.667 11.183 1.693 1.00 0.00 O ATOM 444 OD2 ASP A 30 1.677 10.665 -0.443 1.00 0.00 O ATOM 0 H ASP A 30 0.029 9.092 3.804 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.232 10.272 1.404 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.213 8.471 1.589 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.299 8.686 0.109 1.00 0.00 H new ATOM 449 N ILE A 31 -2.719 8.312 1.202 1.00 0.00 N ATOM 450 CA ILE A 31 -3.664 7.204 1.137 1.00 0.00 C ATOM 451 C ILE A 31 -3.057 6.006 0.415 1.00 0.00 C ATOM 452 O ILE A 31 -2.319 6.164 -0.559 1.00 0.00 O ATOM 453 CB ILE A 31 -4.965 7.615 0.422 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.580 8.840 1.101 1.00 0.00 C ATOM 455 CG2 ILE A 31 -5.951 6.457 0.412 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.041 8.578 2.518 1.00 0.00 C ATOM 0 H ILE A 31 -3.010 9.145 0.691 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.896 6.926 2.165 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.729 7.875 -0.610 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.847 9.647 1.109 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.428 9.186 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -6.866 6.762 -0.096 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.510 5.609 -0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.185 6.169 1.437 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.466 9.490 2.937 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.797 7.793 2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.192 8.262 3.124 1.00 0.00 H new ATOM 468 N ILE A 32 -3.373 4.809 0.897 1.00 0.00 N ATOM 469 CA ILE A 32 -2.862 3.584 0.296 1.00 0.00 C ATOM 470 C ILE A 32 -3.940 2.507 0.239 1.00 0.00 C ATOM 471 O ILE A 32 -4.698 2.322 1.192 1.00 0.00 O ATOM 472 CB ILE A 32 -1.649 3.039 1.073 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.616 4.147 1.290 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.027 1.866 0.330 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.459 3.783 2.291 1.00 0.00 C ATOM 0 H ILE A 32 -3.981 4.662 1.703 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.551 3.837 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.988 2.688 2.047 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.147 4.387 0.336 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.127 5.048 1.629 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.171 1.492 0.892 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.765 1.071 0.222 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.699 2.193 -0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.156 4.614 2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.000 3.572 3.257 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.996 2.900 1.943 1.00 0.00 H new ATOM 487 N TYR A 33 -4.002 1.798 -0.882 1.00 0.00 N ATOM 488 CA TYR A 33 -4.988 0.739 -1.064 1.00 0.00 C ATOM 489 C TYR A 33 -4.377 -0.629 -0.776 1.00 0.00 C ATOM 490 O TYR A 33 -3.563 -1.133 -1.549 1.00 0.00 O ATOM 491 CB TYR A 33 -5.545 0.772 -2.488 1.00 0.00 C ATOM 492 CG TYR A 33 -6.771 1.644 -2.638 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.654 2.999 -2.923 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.047 1.113 -2.497 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.771 3.799 -3.061 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.171 1.905 -2.634 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.027 3.248 -2.916 1.00 0.00 C ATOM 498 OH TYR A 33 -10.143 4.042 -3.053 1.00 0.00 O ATOM 0 H TYR A 33 -3.381 1.937 -1.679 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.802 0.909 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.769 1.131 -3.164 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.792 -0.244 -2.796 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.672 3.434 -3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.163 0.062 -2.276 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.662 4.851 -3.281 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.156 1.476 -2.521 1.00 0.00 H new ATOM 0 HH TYR A 33 -10.949 3.499 -2.922 1.00 0.00 H new ATOM 508 N ILE A 34 -4.778 -1.224 0.342 1.00 0.00 N ATOM 509 CA ILE A 34 -4.273 -2.535 0.733 1.00 0.00 C ATOM 510 C ILE A 34 -5.327 -3.616 0.521 1.00 0.00 C ATOM 511 O ILE A 34 -6.288 -3.720 1.285 1.00 0.00 O ATOM 512 CB ILE A 34 -3.826 -2.550 2.207 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.763 -1.477 2.451 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.296 -3.924 2.586 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.474 -1.721 1.699 1.00 0.00 C ATOM 0 H ILE A 34 -5.451 -0.820 0.993 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.411 -2.743 0.099 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.689 -2.329 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.165 -0.506 2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.547 -1.427 3.518 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.984 -3.918 3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.080 -4.668 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.443 -4.172 1.954 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.767 -0.921 1.920 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.049 -2.676 2.006 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.676 -1.742 0.628 1.00 0.00 H new ATOM 527 N THR A 35 -5.140 -4.421 -0.520 1.00 0.00 N ATOM 528 CA THR A 35 -6.075 -5.496 -0.832 1.00 0.00 C ATOM 529 C THR A 35 -5.485 -6.856 -0.478 1.00 0.00 C ATOM 530 O THR A 35 -6.179 -7.725 0.052 1.00 0.00 O ATOM 531 CB THR A 35 -6.462 -5.488 -2.323 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.312 -5.768 -3.129 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.052 -4.144 -2.722 1.00 0.00 C ATOM 0 H THR A 35 -4.350 -4.349 -1.161 1.00 0.00 H new ATOM 0 HA THR A 35 -6.968 -5.323 -0.232 1.00 0.00 H new ATOM 0 HB THR A 35 -7.215 -6.259 -2.484 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.567 -5.763 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.318 -4.163 -3.779 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.944 -3.947 -2.127 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.318 -3.358 -2.546 1.00 0.00 H new ATOM 541 N ASP A 36 -4.203 -7.035 -0.774 1.00 0.00 N ATOM 542 CA ASP A 36 -3.520 -8.291 -0.485 1.00 0.00 C ATOM 543 C ASP A 36 -2.619 -8.151 0.738 1.00 0.00 C ATOM 544 O ASP A 36 -1.787 -7.247 0.808 1.00 0.00 O ATOM 545 CB ASP A 36 -2.694 -8.736 -1.693 1.00 0.00 C ATOM 546 CG ASP A 36 -3.533 -8.880 -2.947 1.00 0.00 C ATOM 547 OD1 ASP A 36 -4.383 -9.794 -2.990 1.00 0.00 O ATOM 548 OD2 ASP A 36 -3.340 -8.080 -3.887 1.00 0.00 O ATOM 0 H ASP A 36 -3.615 -6.327 -1.214 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.276 -9.047 -0.272 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.899 -8.012 -1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.213 -9.688 -1.470 1.00 0.00 H new ATOM 553 N MET A 37 -2.793 -9.051 1.700 1.00 0.00 N ATOM 554 CA MET A 37 -1.996 -9.027 2.921 1.00 0.00 C ATOM 555 C MET A 37 -1.363 -10.390 3.184 1.00 0.00 C ATOM 556 O MET A 37 -1.320 -10.856 4.323 1.00 0.00 O ATOM 557 CB MET A 37 -2.862 -8.616 4.113 1.00 0.00 C ATOM 558 CG MET A 37 -3.489 -7.239 3.962 1.00 0.00 C ATOM 559 SD MET A 37 -4.902 -6.996 5.056 1.00 0.00 S ATOM 560 CE MET A 37 -4.679 -5.280 5.520 1.00 0.00 C ATOM 0 H MET A 37 -3.478 -9.805 1.658 1.00 0.00 H new ATOM 0 HA MET A 37 -1.199 -8.295 2.790 1.00 0.00 H new ATOM 0 HB2 MET A 37 -3.653 -9.354 4.249 1.00 0.00 H new ATOM 0 HB3 MET A 37 -2.253 -8.632 5.017 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.738 -6.477 4.170 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.806 -7.100 2.929 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.246 -5.072 6.427 1.00 0.00 H new ATOM 0 HE2 MET A 37 -3.622 -5.086 5.700 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.034 -4.636 4.715 1.00 0.00 H new ATOM 570 N SER A 38 -0.874 -11.025 2.124 1.00 0.00 N ATOM 571 CA SER A 38 -0.248 -12.337 2.240 1.00 0.00 C ATOM 572 C SER A 38 0.806 -12.340 3.343 1.00 0.00 C ATOM 573 O SER A 38 0.921 -13.301 4.104 1.00 0.00 O ATOM 574 CB SER A 38 0.389 -12.741 0.909 1.00 0.00 C ATOM 575 OG SER A 38 1.013 -14.010 1.006 1.00 0.00 O ATOM 0 H SER A 38 -0.899 -10.652 1.175 1.00 0.00 H new ATOM 0 HA SER A 38 -1.022 -13.060 2.499 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.373 -12.766 0.130 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.124 -11.993 0.612 1.00 0.00 H new ATOM 0 HG SER A 38 1.411 -14.246 0.142 1.00 0.00 H new ATOM 581 N ASP A 39 1.572 -11.258 3.423 1.00 0.00 N ATOM 582 CA ASP A 39 2.617 -11.134 4.433 1.00 0.00 C ATOM 583 C ASP A 39 2.352 -9.939 5.344 1.00 0.00 C ATOM 584 O ASP A 39 2.321 -8.794 4.892 1.00 0.00 O ATOM 585 CB ASP A 39 3.986 -10.990 3.767 1.00 0.00 C ATOM 586 CG ASP A 39 4.248 -12.075 2.741 1.00 0.00 C ATOM 587 OD1 ASP A 39 4.682 -13.176 3.139 1.00 0.00 O ATOM 588 OD2 ASP A 39 4.017 -11.822 1.540 1.00 0.00 O ATOM 0 H ASP A 39 1.489 -10.454 2.801 1.00 0.00 H new ATOM 0 HA ASP A 39 2.611 -12.039 5.040 1.00 0.00 H new ATOM 0 HB2 ASP A 39 4.051 -10.015 3.285 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.763 -11.021 4.531 1.00 0.00 H new ATOM 593 N THR A 40 2.161 -10.213 6.631 1.00 0.00 N ATOM 594 CA THR A 40 1.897 -9.162 7.605 1.00 0.00 C ATOM 595 C THR A 40 3.016 -8.127 7.615 1.00 0.00 C ATOM 596 O THR A 40 2.787 -6.954 7.904 1.00 0.00 O ATOM 597 CB THR A 40 1.735 -9.739 9.024 1.00 0.00 C ATOM 598 OG1 THR A 40 0.765 -10.793 9.017 1.00 0.00 O ATOM 599 CG2 THR A 40 1.307 -8.657 10.003 1.00 0.00 C ATOM 0 H THR A 40 2.184 -11.155 7.023 1.00 0.00 H new ATOM 0 HA THR A 40 0.965 -8.682 7.307 1.00 0.00 H new ATOM 0 HB THR A 40 2.699 -10.135 9.343 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.669 -11.155 9.922 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.199 -9.089 10.998 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.061 -7.870 10.028 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.353 -8.235 9.685 1.00 0.00 H new ATOM 607 N ASN A 41 4.228 -8.570 7.296 1.00 0.00 N ATOM 608 CA ASN A 41 5.384 -7.681 7.268 1.00 0.00 C ATOM 609 C ASN A 41 5.395 -6.843 5.993 1.00 0.00 C ATOM 610 O ASN A 41 5.679 -5.646 6.028 1.00 0.00 O ATOM 611 CB ASN A 41 6.678 -8.490 7.371 1.00 0.00 C ATOM 612 CG ASN A 41 6.724 -9.352 8.618 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.123 -10.425 8.666 1.00 0.00 O ATOM 614 ND2 ASN A 41 7.440 -8.885 9.634 1.00 0.00 N ATOM 0 H ASN A 41 4.435 -9.539 7.053 1.00 0.00 H new ATOM 0 HA ASN A 41 5.315 -7.009 8.123 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.778 -9.124 6.490 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.530 -7.810 7.372 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.508 -9.421 10.499 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.922 -7.990 9.550 1.00 0.00 H new ATOM 621 N TRP A 42 5.083 -7.480 4.871 1.00 0.00 N ATOM 622 CA TRP A 42 5.056 -6.793 3.584 1.00 0.00 C ATOM 623 C TRP A 42 3.680 -6.904 2.937 1.00 0.00 C ATOM 624 O TRP A 42 3.243 -7.995 2.570 1.00 0.00 O ATOM 625 CB TRP A 42 6.120 -7.372 2.651 1.00 0.00 C ATOM 626 CG TRP A 42 7.515 -6.960 3.014 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.536 -7.779 3.405 1.00 0.00 C ATOM 628 CD2 TRP A 42 8.041 -5.629 3.021 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.665 -7.037 3.655 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.388 -5.715 3.426 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.507 -4.372 2.723 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.204 -4.593 3.540 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.318 -3.259 2.837 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.654 -3.375 3.242 1.00 0.00 C ATOM 0 H TRP A 42 4.845 -8.471 4.825 1.00 0.00 H new ATOM 0 HA TRP A 42 5.271 -5.739 3.758 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.054 -8.460 2.667 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.909 -7.055 1.630 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.466 -8.852 3.503 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.564 -7.410 3.961 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.478 -4.272 2.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.234 -4.680 3.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.915 -2.283 2.610 1.00 0.00 H new ATOM 0 HH2 TRP A 42 10.262 -2.486 3.321 1.00 0.00 H new ATOM 645 N TRP A 43 3.002 -5.770 2.799 1.00 0.00 N ATOM 646 CA TRP A 43 1.675 -5.741 2.195 1.00 0.00 C ATOM 647 C TRP A 43 1.746 -5.268 0.747 1.00 0.00 C ATOM 648 O TRP A 43 2.677 -4.562 0.360 1.00 0.00 O ATOM 649 CB TRP A 43 0.746 -4.829 2.998 1.00 0.00 C ATOM 650 CG TRP A 43 0.233 -5.463 4.256 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.215 -6.795 4.553 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.337 -4.790 5.383 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.332 -6.991 5.798 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.678 -5.777 6.329 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.591 -3.449 5.687 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.260 -5.463 7.554 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.169 -3.140 6.904 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.498 -4.143 7.825 1.00 0.00 C ATOM 0 H TRP A 43 3.349 -4.859 3.097 1.00 0.00 H new ATOM 0 HA TRP A 43 1.276 -6.755 2.207 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.279 -3.913 3.253 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.100 -4.543 2.373 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.577 -7.579 3.905 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.460 -7.895 6.253 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.340 -2.669 4.984 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.515 -6.234 8.266 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.370 -2.108 7.149 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.948 -3.869 8.768 1.00 0.00 H new ATOM 669 N LYS A 44 0.757 -5.660 -0.048 1.00 0.00 N ATOM 670 CA LYS A 44 0.706 -5.275 -1.454 1.00 0.00 C ATOM 671 C LYS A 44 -0.443 -4.305 -1.710 1.00 0.00 C ATOM 672 O LYS A 44 -1.612 -4.682 -1.648 1.00 0.00 O ATOM 673 CB LYS A 44 0.550 -6.514 -2.338 1.00 0.00 C ATOM 674 CG LYS A 44 1.181 -6.364 -3.712 1.00 0.00 C ATOM 675 CD LYS A 44 1.169 -7.676 -4.477 1.00 0.00 C ATOM 676 CE LYS A 44 2.217 -7.689 -5.579 1.00 0.00 C ATOM 677 NZ LYS A 44 1.729 -7.018 -6.816 1.00 0.00 N ATOM 0 H LYS A 44 -0.021 -6.245 0.257 1.00 0.00 H new ATOM 0 HA LYS A 44 1.642 -4.775 -1.703 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.999 -7.369 -1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.511 -6.734 -2.457 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.642 -5.606 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.207 -6.013 -3.606 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.353 -8.501 -3.789 1.00 0.00 H new ATOM 0 HD3 LYS A 44 0.182 -7.836 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.120 -7.190 -5.227 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.490 -8.719 -5.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.472 -7.048 -7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.882 -7.509 -7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 1.492 -6.028 -6.603 1.00 0.00 H new ATOM 691 N GLY A 45 -0.101 -3.053 -2.002 1.00 0.00 N ATOM 692 CA GLY A 45 -1.116 -2.050 -2.265 1.00 0.00 C ATOM 693 C GLY A 45 -0.668 -1.027 -3.290 1.00 0.00 C ATOM 694 O GLY A 45 0.482 -1.040 -3.730 1.00 0.00 O ATOM 0 H GLY A 45 0.860 -2.716 -2.061 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.024 -2.540 -2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.369 -1.541 -1.335 1.00 0.00 H new ATOM 698 N THR A 46 -1.578 -0.137 -3.673 1.00 0.00 N ATOM 699 CA THR A 46 -1.271 0.896 -4.655 1.00 0.00 C ATOM 700 C THR A 46 -1.596 2.283 -4.113 1.00 0.00 C ATOM 701 O THR A 46 -2.735 2.563 -3.739 1.00 0.00 O ATOM 702 CB THR A 46 -2.050 0.674 -5.966 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.399 -0.325 -6.759 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.156 1.968 -6.758 1.00 0.00 C ATOM 0 H THR A 46 -2.534 -0.111 -3.318 1.00 0.00 H new ATOM 0 HA THR A 46 -0.203 0.830 -4.860 1.00 0.00 H new ATOM 0 HB THR A 46 -3.056 0.338 -5.713 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.677 0.088 -7.277 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.710 1.786 -7.679 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.678 2.717 -6.163 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.157 2.329 -7.001 1.00 0.00 H new ATOM 712 N SER A 47 -0.588 3.149 -4.075 1.00 0.00 N ATOM 713 CA SER A 47 -0.766 4.507 -3.575 1.00 0.00 C ATOM 714 C SER A 47 -0.749 5.514 -4.722 1.00 0.00 C ATOM 715 O SER A 47 -1.793 6.013 -5.142 1.00 0.00 O ATOM 716 CB SER A 47 0.330 4.849 -2.564 1.00 0.00 C ATOM 717 OG SER A 47 0.339 6.236 -2.272 1.00 0.00 O ATOM 0 H SER A 47 0.360 2.934 -4.384 1.00 0.00 H new ATOM 0 HA SER A 47 -1.736 4.562 -3.080 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.173 4.282 -1.647 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.301 4.551 -2.960 1.00 0.00 H new ATOM 0 HG SER A 47 -0.439 6.459 -1.720 1.00 0.00 H new ATOM 723 N LYS A 48 0.445 5.808 -5.224 1.00 0.00 N ATOM 724 CA LYS A 48 0.602 6.754 -6.323 1.00 0.00 C ATOM 725 C LYS A 48 0.761 6.022 -7.652 1.00 0.00 C ATOM 726 O LYS A 48 1.852 5.568 -7.995 1.00 0.00 O ATOM 727 CB LYS A 48 1.813 7.656 -6.077 1.00 0.00 C ATOM 728 CG LYS A 48 1.826 8.905 -6.942 1.00 0.00 C ATOM 729 CD LYS A 48 0.883 9.967 -6.402 1.00 0.00 C ATOM 730 CE LYS A 48 1.089 11.302 -7.101 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.109 12.179 -6.986 1.00 0.00 N ATOM 0 H LYS A 48 1.319 5.405 -4.887 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.297 7.369 -6.372 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.829 7.951 -5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.724 7.086 -6.262 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.839 9.306 -6.989 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.539 8.646 -7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.149 9.641 -6.535 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.044 10.087 -5.331 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.952 11.808 -6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.313 11.130 -8.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.071 13.079 -7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.928 11.707 -7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.308 12.364 -5.982 1.00 0.00 H new ATOM 745 N GLY A 49 -0.334 5.914 -8.398 1.00 0.00 N ATOM 746 CA GLY A 49 -0.294 5.238 -9.681 1.00 0.00 C ATOM 747 C GLY A 49 0.772 4.162 -9.737 1.00 0.00 C ATOM 748 O GLY A 49 1.460 4.011 -10.747 1.00 0.00 O ATOM 0 H GLY A 49 -1.248 6.283 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.268 4.791 -9.883 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -0.109 5.969 -10.468 1.00 0.00 H new ATOM 752 N ARG A 50 0.912 3.413 -8.648 1.00 0.00 N ATOM 753 CA ARG A 50 1.905 2.348 -8.576 1.00 0.00 C ATOM 754 C ARG A 50 1.421 1.214 -7.677 1.00 0.00 C ATOM 755 O ARG A 50 0.479 1.380 -6.901 1.00 0.00 O ATOM 756 CB ARG A 50 3.235 2.895 -8.054 1.00 0.00 C ATOM 757 CG ARG A 50 3.974 3.761 -9.060 1.00 0.00 C ATOM 758 CD ARG A 50 5.261 4.321 -8.475 1.00 0.00 C ATOM 759 NE ARG A 50 6.229 4.666 -9.512 1.00 0.00 N ATOM 760 CZ ARG A 50 7.370 5.301 -9.270 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.684 5.659 -8.032 1.00 0.00 N ATOM 762 NH2 ARG A 50 8.201 5.580 -10.266 1.00 0.00 N ATOM 0 H ARG A 50 0.350 3.524 -7.804 1.00 0.00 H new ATOM 0 HA ARG A 50 2.052 1.954 -9.582 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.049 3.478 -7.152 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.874 2.060 -7.767 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.203 3.173 -9.949 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.330 4.581 -9.377 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.034 5.207 -7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.700 3.588 -7.798 1.00 0.00 H new ATOM 0 HE ARG A 50 6.017 4.405 -10.475 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.048 5.447 -7.263 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.561 6.147 -7.849 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.964 5.307 -11.220 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.077 6.068 -10.078 1.00 0.00 H new ATOM 776 N THR A 51 2.072 0.060 -7.786 1.00 0.00 N ATOM 777 CA THR A 51 1.708 -1.102 -6.985 1.00 0.00 C ATOM 778 C THR A 51 2.946 -1.861 -6.522 1.00 0.00 C ATOM 779 O THR A 51 3.611 -2.525 -7.314 1.00 0.00 O ATOM 780 CB THR A 51 0.795 -2.063 -7.771 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.078 -1.318 -8.628 1.00 0.00 O ATOM 782 CG2 THR A 51 -0.028 -2.923 -6.824 1.00 0.00 C ATOM 0 H THR A 51 2.855 -0.095 -8.422 1.00 0.00 H new ATOM 0 HA THR A 51 1.168 -0.729 -6.115 1.00 0.00 H new ATOM 0 HB THR A 51 1.425 -2.716 -8.374 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.967 -1.262 -8.220 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.665 -3.593 -7.402 1.00 0.00 H new ATOM 0 HG22 THR A 51 0.639 -3.510 -6.193 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.649 -2.283 -6.198 1.00 0.00 H new ATOM 790 N GLY A 52 3.250 -1.757 -5.231 1.00 0.00 N ATOM 791 CA GLY A 52 4.408 -2.440 -4.685 1.00 0.00 C ATOM 792 C GLY A 52 4.216 -2.837 -3.234 1.00 0.00 C ATOM 793 O GLY A 52 3.122 -2.700 -2.685 1.00 0.00 O ATOM 0 H GLY A 52 2.715 -1.212 -4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.614 -3.331 -5.278 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.281 -1.793 -4.769 1.00 0.00 H new ATOM 797 N LEU A 53 5.280 -3.332 -2.613 1.00 0.00 N ATOM 798 CA LEU A 53 5.224 -3.753 -1.217 1.00 0.00 C ATOM 799 C LEU A 53 5.180 -2.546 -0.286 1.00 0.00 C ATOM 800 O LEU A 53 5.783 -1.509 -0.569 1.00 0.00 O ATOM 801 CB LEU A 53 6.432 -4.629 -0.879 1.00 0.00 C ATOM 802 CG LEU A 53 6.372 -6.075 -1.372 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.553 -6.870 -0.840 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.059 -6.725 -0.960 1.00 0.00 C ATOM 0 H LEU A 53 6.192 -3.452 -3.053 1.00 0.00 H new ATOM 0 HA LEU A 53 4.312 -4.332 -1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.323 -4.161 -1.297 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.556 -4.640 0.204 1.00 0.00 H new ATOM 0 HG LEU A 53 6.426 -6.070 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.493 -7.897 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.482 -6.417 -1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.532 -6.867 0.250 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.034 -7.754 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.975 -6.718 0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.227 -6.169 -1.392 1.00 0.00 H new ATOM 816 N ILE A 54 4.466 -2.688 0.826 1.00 0.00 N ATOM 817 CA ILE A 54 4.347 -1.610 1.800 1.00 0.00 C ATOM 818 C ILE A 54 4.498 -2.136 3.223 1.00 0.00 C ATOM 819 O ILE A 54 3.905 -3.146 3.604 1.00 0.00 O ATOM 820 CB ILE A 54 2.995 -0.884 1.673 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.687 -0.586 0.205 1.00 0.00 C ATOM 822 CG2 ILE A 54 3.006 0.400 2.489 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.242 -0.214 -0.046 1.00 0.00 C ATOM 0 H ILE A 54 3.961 -3.539 1.075 1.00 0.00 H new ATOM 0 HA ILE A 54 5.150 -0.904 1.590 1.00 0.00 H new ATOM 0 HB ILE A 54 2.212 -1.534 2.064 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.327 0.228 -0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.938 -1.460 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 54 2.044 0.902 2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.185 0.163 3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.797 1.056 2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.096 -0.016 -1.108 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.596 -1.036 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.991 0.679 0.527 1.00 0.00 H new ATOM 835 N PRO A 55 5.309 -1.436 4.030 1.00 0.00 N ATOM 836 CA PRO A 55 5.554 -1.812 5.425 1.00 0.00 C ATOM 837 C PRO A 55 4.330 -1.599 6.308 1.00 0.00 C ATOM 838 O PRO A 55 3.844 -0.477 6.451 1.00 0.00 O ATOM 839 CB PRO A 55 6.690 -0.878 5.850 1.00 0.00 C ATOM 840 CG PRO A 55 6.562 0.305 4.954 1.00 0.00 C ATOM 841 CD PRO A 55 6.047 -0.223 3.643 1.00 0.00 C ATOM 0 HA PRO A 55 5.794 -2.871 5.525 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.597 -0.593 6.898 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.662 -1.358 5.735 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.877 1.041 5.375 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.523 0.802 4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.400 0.499 3.145 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.860 -0.450 2.954 1.00 0.00 H new ATOM 849 N SER A 56 3.835 -2.682 6.899 1.00 0.00 N ATOM 850 CA SER A 56 2.664 -2.613 7.765 1.00 0.00 C ATOM 851 C SER A 56 3.004 -1.926 9.085 1.00 0.00 C ATOM 852 O SER A 56 2.127 -1.673 9.909 1.00 0.00 O ATOM 853 CB SER A 56 2.118 -4.016 8.033 1.00 0.00 C ATOM 854 OG SER A 56 1.496 -4.087 9.305 1.00 0.00 O ATOM 0 H SER A 56 4.227 -3.618 6.794 1.00 0.00 H new ATOM 0 HA SER A 56 1.900 -2.025 7.256 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.400 -4.284 7.258 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.930 -4.742 7.981 1.00 0.00 H new ATOM 0 HG SER A 56 0.523 -4.118 9.192 1.00 0.00 H new ATOM 860 N ASN A 57 4.285 -1.628 9.276 1.00 0.00 N ATOM 861 CA ASN A 57 4.743 -0.972 10.495 1.00 0.00 C ATOM 862 C ASN A 57 4.600 0.543 10.384 1.00 0.00 C ATOM 863 O ASN A 57 4.497 1.243 11.392 1.00 0.00 O ATOM 864 CB ASN A 57 6.202 -1.337 10.779 1.00 0.00 C ATOM 865 CG ASN A 57 6.341 -2.704 11.421 1.00 0.00 C ATOM 866 OD1 ASN A 57 6.745 -3.669 10.771 1.00 0.00 O ATOM 867 ND2 ASN A 57 6.005 -2.793 12.702 1.00 0.00 N ATOM 0 H ASN A 57 5.024 -1.830 8.603 1.00 0.00 H new ATOM 0 HA ASN A 57 4.121 -1.319 11.320 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.767 -1.317 9.847 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.641 -0.585 11.434 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.077 -3.687 13.187 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.675 -1.967 13.201 1.00 0.00 H new ATOM 874 N TYR A 58 4.593 1.043 9.153 1.00 0.00 N ATOM 875 CA TYR A 58 4.463 2.474 8.910 1.00 0.00 C ATOM 876 C TYR A 58 2.998 2.871 8.758 1.00 0.00 C ATOM 877 O TYR A 58 2.567 3.906 9.265 1.00 0.00 O ATOM 878 CB TYR A 58 5.244 2.873 7.657 1.00 0.00 C ATOM 879 CG TYR A 58 6.695 3.202 7.926 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.662 2.204 7.950 1.00 0.00 C ATOM 881 CD2 TYR A 58 7.099 4.511 8.155 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.988 2.501 8.196 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.424 4.817 8.401 1.00 0.00 C ATOM 884 CZ TYR A 58 9.364 3.808 8.421 1.00 0.00 C ATOM 885 OH TYR A 58 10.685 4.108 8.665 1.00 0.00 O ATOM 0 H TYR A 58 4.676 0.478 8.308 1.00 0.00 H new ATOM 0 HA TYR A 58 4.875 3.001 9.770 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.193 2.060 6.933 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.763 3.738 7.199 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.371 1.179 7.773 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.365 5.303 8.141 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.727 1.713 8.212 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.722 5.840 8.577 1.00 0.00 H new ATOM 0 HH TYR A 58 10.781 5.074 8.802 1.00 0.00 H new ATOM 895 N VAL A 59 2.237 2.039 8.055 1.00 0.00 N ATOM 896 CA VAL A 59 0.819 2.299 7.836 1.00 0.00 C ATOM 897 C VAL A 59 -0.041 1.540 8.840 1.00 0.00 C ATOM 898 O VAL A 59 0.409 0.572 9.451 1.00 0.00 O ATOM 899 CB VAL A 59 0.390 1.908 6.409 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.381 2.444 5.387 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.254 0.397 6.290 1.00 0.00 C ATOM 0 H VAL A 59 2.579 1.179 7.627 1.00 0.00 H new ATOM 0 HA VAL A 59 0.669 3.370 7.971 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.583 2.356 6.205 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.061 2.158 4.385 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.424 3.531 5.457 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.369 2.028 5.585 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.050 0.138 5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 59 1.212 -0.073 6.513 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.498 0.043 6.995 1.00 0.00 H new ATOM 911 N ALA A 60 -1.282 1.987 9.005 1.00 0.00 N ATOM 912 CA ALA A 60 -2.207 1.348 9.933 1.00 0.00 C ATOM 913 C ALA A 60 -3.647 1.483 9.453 1.00 0.00 C ATOM 914 O ALA A 60 -3.978 2.404 8.707 1.00 0.00 O ATOM 915 CB ALA A 60 -2.054 1.944 11.324 1.00 0.00 C ATOM 0 H ALA A 60 -1.670 2.789 8.508 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.964 0.286 9.976 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.751 1.458 12.007 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.034 1.790 11.676 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.268 3.012 11.288 1.00 0.00 H new ATOM 921 N GLU A 61 -4.500 0.559 9.884 1.00 0.00 N ATOM 922 CA GLU A 61 -5.905 0.575 9.496 1.00 0.00 C ATOM 923 C GLU A 61 -6.557 1.903 9.870 1.00 0.00 C ATOM 924 O GLU A 61 -6.862 2.150 11.036 1.00 0.00 O ATOM 925 CB GLU A 61 -6.655 -0.579 10.164 1.00 0.00 C ATOM 926 CG GLU A 61 -7.935 -0.970 9.444 1.00 0.00 C ATOM 927 CD GLU A 61 -8.568 -2.222 10.019 1.00 0.00 C ATOM 928 OE1 GLU A 61 -9.306 -2.107 11.020 1.00 0.00 O ATOM 929 OE2 GLU A 61 -8.327 -3.317 9.468 1.00 0.00 O ATOM 0 H GLU A 61 -4.242 -0.210 10.502 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.958 0.455 8.414 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.998 -1.447 10.216 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.896 -0.300 11.190 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.647 -0.147 9.504 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.719 -1.129 8.387 1.00 0.00 H new