USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 505 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 59 GLN : amide:sc= -0.626 K(o=-0.63,f=-3.7!) USER MOD Set 1.2: A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0265 X(o=-0.027,f=-0.13) USER MOD Single : A 15 ASN : amide:sc= -0.165 K(o=-0.17,f=-1.5) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.92) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -16:sc= 1.22 USER MOD Single : A 30 THR OG1 : rot -64:sc= 1.11 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.16 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= -1.25 (180deg=-2.22!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 158:sc= -1.14 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 94:sc= 1.22 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.680 -3.375 -14.789 1.00 1.73 N ATOM 114 CA CYS A 10 -9.705 -4.462 -14.733 1.00 1.73 C ATOM 115 C CYS A 10 -10.138 -5.524 -13.727 1.00 1.76 C ATOM 116 O CYS A 10 -10.834 -5.236 -12.754 1.00 2.04 O ATOM 117 CB CYS A 10 -8.329 -3.932 -14.327 1.00 1.70 C ATOM 118 SG CYS A 10 -7.090 -5.227 -14.581 1.00 2.06 S ATOM 0 HA CYS A 10 -9.647 -4.904 -15.728 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.077 -3.051 -14.917 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.340 -3.623 -13.282 1.00 1.70 H new ATOM 123 N PHE A 11 -9.707 -6.758 -13.975 1.00 1.84 N ATOM 124 CA PHE A 11 -10.042 -7.869 -13.090 1.00 1.87 C ATOM 125 C PHE A 11 -8.808 -8.727 -12.838 1.00 1.89 C ATOM 126 O PHE A 11 -7.839 -8.682 -13.595 1.00 2.03 O ATOM 127 CB PHE A 11 -11.141 -8.736 -13.708 1.00 2.02 C ATOM 128 CG PHE A 11 -12.396 -7.913 -13.871 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.109 -7.492 -12.742 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.847 -7.570 -15.152 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.271 -6.728 -12.893 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.011 -6.806 -15.302 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.722 -6.385 -14.172 1.00 2.16 C ATOM 0 H PHE A 11 -9.129 -7.013 -14.776 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.401 -7.458 -12.146 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.816 -9.120 -14.675 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.339 -9.599 -13.073 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.762 -7.757 -11.754 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.297 -7.894 -16.023 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -14.820 -6.403 -12.022 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.360 -6.542 -16.289 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.619 -5.795 -14.288 1.00 2.16 H new ATOM 143 N ASN A 12 -8.850 -9.509 -11.761 1.00 1.97 N ATOM 144 CA ASN A 12 -7.721 -10.373 -11.413 1.00 2.02 C ATOM 145 C ASN A 12 -6.473 -9.531 -11.150 1.00 1.88 C ATOM 146 O ASN A 12 -5.504 -9.560 -11.911 1.00 1.90 O ATOM 147 CB ASN A 12 -7.436 -11.369 -12.542 1.00 2.19 C ATOM 148 CG ASN A 12 -6.451 -12.425 -12.053 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.690 -13.084 -11.041 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.346 -12.627 -12.717 1.00 3.11 N ATOM 0 H ASN A 12 -9.642 -9.563 -11.121 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.981 -10.926 -10.510 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -8.363 -11.843 -12.865 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.026 -10.847 -13.407 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -4.680 -13.331 -12.398 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -5.148 -12.081 -13.556 1.00 3.11 H new ATOM 157 N LEU A 13 -6.513 -8.772 -10.058 1.00 1.77 N ATOM 158 CA LEU A 13 -5.389 -7.916 -9.689 1.00 1.64 C ATOM 159 C LEU A 13 -4.148 -8.755 -9.404 1.00 1.72 C ATOM 160 O LEU A 13 -4.239 -9.868 -8.887 1.00 1.94 O ATOM 161 CB LEU A 13 -5.736 -7.090 -8.452 1.00 1.56 C ATOM 162 CG LEU A 13 -6.999 -6.274 -8.730 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.725 -5.992 -7.414 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.619 -4.949 -9.399 1.00 1.39 C ATOM 0 H LEU A 13 -7.306 -8.732 -9.417 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.183 -7.247 -10.525 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.893 -7.745 -7.595 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.909 -6.427 -8.199 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.655 -6.838 -9.393 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.625 -5.410 -7.612 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.999 -6.935 -6.940 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.069 -5.430 -6.750 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.521 -4.369 -9.596 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -5.961 -4.384 -8.739 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.104 -5.150 -10.339 1.00 1.39 H new ATOM 176 N ALA A 14 -2.986 -8.208 -9.753 1.00 1.59 N ATOM 177 CA ALA A 14 -1.723 -8.913 -9.537 1.00 1.66 C ATOM 178 C ALA A 14 -1.521 -9.215 -8.055 1.00 1.65 C ATOM 179 O ALA A 14 -1.905 -8.430 -7.187 1.00 1.57 O ATOM 180 CB ALA A 14 -0.548 -8.072 -10.036 1.00 1.59 C ATOM 0 H ALA A 14 -2.891 -7.288 -10.183 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.765 -9.849 -10.095 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.384 -8.612 -9.867 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.667 -7.877 -11.102 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.522 -7.126 -9.495 1.00 1.59 H new ATOM 186 N ASN A 15 -0.910 -10.362 -7.776 1.00 1.79 N ATOM 187 CA ASN A 15 -0.655 -10.765 -6.396 1.00 1.82 C ATOM 188 C ASN A 15 0.822 -10.596 -6.059 1.00 1.80 C ATOM 189 O ASN A 15 1.180 -10.213 -4.945 1.00 1.76 O ATOM 190 CB ASN A 15 -1.055 -12.225 -6.178 1.00 2.04 C ATOM 191 CG ASN A 15 -0.351 -13.105 -7.206 1.00 2.36 C ATOM 192 OD1 ASN A 15 -0.768 -13.176 -8.362 1.00 2.95 O ATOM 193 ND2 ASN A 15 0.704 -13.787 -6.850 1.00 2.78 N ATOM 0 H ASN A 15 -0.584 -11.024 -8.480 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.253 -10.128 -5.744 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.787 -12.540 -5.170 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -2.136 -12.334 -6.269 1.00 2.04 H new ATOM 0 HD21 ASN A 15 1.182 -14.378 -7.530 1.00 2.78 H new ATOM 0 HD22 ASN A 15 1.050 -13.728 -5.892 1.00 2.78 H new ATOM 200 N ARG A 16 1.675 -10.885 -7.037 1.00 1.88 N ATOM 201 CA ARG A 16 3.116 -10.761 -6.839 1.00 1.89 C ATOM 202 C ARG A 16 3.502 -9.295 -6.686 1.00 1.70 C ATOM 203 O ARG A 16 2.807 -8.401 -7.168 1.00 1.66 O ATOM 204 CB ARG A 16 3.875 -11.359 -8.026 1.00 2.03 C ATOM 205 CG ARG A 16 5.195 -11.960 -7.537 1.00 2.27 C ATOM 206 CD ARG A 16 4.915 -13.235 -6.739 1.00 2.52 C ATOM 207 NE ARG A 16 5.003 -14.415 -7.602 1.00 3.05 N ATOM 208 CZ ARG A 16 4.693 -15.643 -7.164 1.00 3.51 C ATOM 209 NH1 ARG A 16 4.294 -15.845 -5.930 1.00 3.65 N ATOM 210 NH2 ARG A 16 4.790 -16.658 -7.979 1.00 4.27 N ATOM 0 H ARG A 16 1.398 -11.203 -7.966 1.00 1.88 H new ATOM 0 HA ARG A 16 3.382 -11.305 -5.933 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.270 -12.127 -8.509 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.068 -10.589 -8.773 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.840 -12.185 -8.386 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.726 -11.239 -6.915 1.00 2.27 H new ATOM 0 HD2 ARG A 16 5.630 -13.322 -5.921 1.00 2.52 H new ATOM 0 HD3 ARG A 16 3.923 -13.179 -6.291 1.00 2.52 H new ATOM 0 HE ARG A 16 5.310 -14.298 -8.568 1.00 3.05 H new ATOM 0 HH11 ARG A 16 4.215 -15.059 -5.284 1.00 3.65 H new ATOM 0 HH12 ARG A 16 4.063 -16.788 -5.617 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.100 -16.513 -8.940 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.556 -17.596 -7.655 1.00 4.27 H new ATOM 224 N LYS A 17 4.620 -9.058 -6.006 1.00 1.67 N ATOM 225 CA LYS A 17 5.091 -7.694 -5.791 1.00 1.53 C ATOM 226 C LYS A 17 5.943 -7.227 -6.968 1.00 1.51 C ATOM 227 O LYS A 17 6.897 -7.895 -7.369 1.00 1.61 O ATOM 228 CB LYS A 17 5.921 -7.608 -4.508 1.00 1.59 C ATOM 229 CG LYS A 17 5.126 -8.195 -3.339 1.00 1.98 C ATOM 230 CD LYS A 17 6.086 -8.560 -2.204 1.00 2.07 C ATOM 231 CE LYS A 17 5.287 -9.043 -0.993 1.00 2.71 C ATOM 232 NZ LYS A 17 5.192 -10.530 -1.020 1.00 3.18 N ATOM 0 H LYS A 17 5.210 -9.783 -5.599 1.00 1.67 H new ATOM 0 HA LYS A 17 4.216 -7.050 -5.701 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.858 -8.151 -4.632 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.180 -6.570 -4.300 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.388 -7.474 -2.988 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.578 -9.079 -3.665 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.774 -9.339 -2.532 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.690 -7.694 -1.932 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.769 -8.716 -0.072 1.00 2.71 H new ATOM 0 HE3 LYS A 17 4.289 -8.604 -1.004 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 4.649 -10.858 -0.196 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 4.714 -10.832 -1.893 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.148 -10.940 -0.990 1.00 3.18 H new ATOM 246 N ILE A 18 5.585 -6.068 -7.513 1.00 1.40 N ATOM 247 CA ILE A 18 6.316 -5.504 -8.645 1.00 1.41 C ATOM 248 C ILE A 18 7.454 -4.608 -8.134 1.00 1.34 C ATOM 249 O ILE A 18 7.273 -3.877 -7.160 1.00 1.25 O ATOM 250 CB ILE A 18 5.364 -4.676 -9.518 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.190 -5.557 -9.955 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.099 -4.160 -10.756 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.157 -4.709 -10.701 1.00 1.39 C ATOM 0 H ILE A 18 4.798 -5.503 -7.192 1.00 1.40 H new ATOM 0 HA ILE A 18 6.735 -6.316 -9.239 1.00 1.41 H new ATOM 0 HB ILE A 18 4.998 -3.825 -8.943 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.547 -6.362 -10.598 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.730 -6.025 -9.084 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.414 -3.574 -11.368 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.936 -3.534 -10.447 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.472 -5.004 -11.336 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.323 -5.340 -11.010 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.791 -3.920 -10.044 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.620 -4.262 -11.581 1.00 1.39 H new ATOM 265 N PRO A 19 8.642 -4.644 -8.769 1.00 1.42 N ATOM 266 CA PRO A 19 9.776 -3.813 -8.324 1.00 1.41 C ATOM 267 C PRO A 19 9.637 -2.348 -8.722 1.00 1.34 C ATOM 268 O PRO A 19 8.934 -2.005 -9.672 1.00 1.33 O ATOM 269 CB PRO A 19 10.963 -4.462 -9.021 1.00 1.55 C ATOM 270 CG PRO A 19 10.415 -5.211 -10.228 1.00 1.63 C ATOM 271 CD PRO A 19 8.935 -5.494 -9.950 1.00 1.56 C ATOM 0 HA PRO A 19 9.861 -3.782 -7.238 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.687 -3.709 -9.331 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.481 -5.144 -8.346 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.530 -4.617 -11.135 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.962 -6.141 -10.385 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.308 -5.230 -10.802 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.760 -6.549 -9.740 1.00 1.56 H new ATOM 279 N LEU A 20 10.313 -1.492 -7.966 1.00 1.32 N ATOM 280 CA LEU A 20 10.268 -0.053 -8.215 1.00 1.31 C ATOM 281 C LEU A 20 11.213 0.342 -9.345 1.00 1.40 C ATOM 282 O LEU A 20 10.871 1.156 -10.204 1.00 1.43 O ATOM 283 CB LEU A 20 10.655 0.713 -6.949 1.00 1.31 C ATOM 284 CG LEU A 20 9.765 0.262 -5.788 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.351 0.769 -4.469 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.355 0.832 -5.973 1.00 1.19 C ATOM 0 H LEU A 20 10.898 -1.766 -7.177 1.00 1.32 H new ATOM 0 HA LEU A 20 9.249 0.201 -8.505 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.703 0.534 -6.709 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.544 1.785 -7.111 1.00 1.31 H new ATOM 0 HG LEU A 20 9.717 -0.827 -5.770 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.717 0.448 -3.642 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.354 0.363 -4.337 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.400 1.858 -4.487 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.721 0.511 -5.146 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.402 1.921 -5.992 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.937 0.470 -6.912 1.00 1.19 H new ATOM 298 N GLN A 21 12.411 -0.234 -9.328 1.00 1.48 N ATOM 299 CA GLN A 21 13.413 0.071 -10.350 1.00 1.59 C ATOM 300 C GLN A 21 12.881 -0.227 -11.751 1.00 1.61 C ATOM 301 O GLN A 21 13.271 0.415 -12.727 1.00 1.69 O ATOM 302 CB GLN A 21 14.682 -0.751 -10.117 1.00 1.68 C ATOM 303 CG GLN A 21 15.798 -0.240 -11.031 1.00 1.78 C ATOM 304 CD GLN A 21 17.150 -0.515 -10.383 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.320 -0.324 -9.179 1.00 2.31 O ATOM 306 NE2 GLN A 21 18.134 -0.956 -11.119 1.00 2.28 N ATOM 0 H GLN A 21 12.712 -0.909 -8.625 1.00 1.48 H new ATOM 0 HA GLN A 21 13.643 1.134 -10.275 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.989 -0.677 -9.074 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.487 -1.805 -10.318 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.741 -0.732 -12.002 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.678 0.829 -11.207 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.993 -1.114 -12.117 1.00 2.28 H new ATOM 0 HE22 GLN A 21 19.043 -1.142 -10.696 1.00 2.28 H new ATOM 315 N ARG A 22 11.988 -1.205 -11.839 1.00 1.58 N ATOM 316 CA ARG A 22 11.409 -1.581 -13.125 1.00 1.64 C ATOM 317 C ARG A 22 10.156 -0.755 -13.439 1.00 1.57 C ATOM 318 O ARG A 22 9.674 -0.757 -14.571 1.00 1.65 O ATOM 319 CB ARG A 22 11.027 -3.062 -13.116 1.00 1.67 C ATOM 320 CG ARG A 22 11.070 -3.610 -14.542 1.00 1.81 C ATOM 321 CD ARG A 22 12.515 -3.935 -14.933 1.00 2.19 C ATOM 322 NE ARG A 22 12.900 -5.265 -14.446 1.00 2.69 N ATOM 323 CZ ARG A 22 13.564 -5.454 -13.294 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.904 -4.452 -12.520 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.874 -6.669 -12.933 1.00 4.07 N ATOM 0 H ARG A 22 11.651 -1.748 -11.044 1.00 1.58 H new ATOM 0 HA ARG A 22 12.161 -1.388 -13.890 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.713 -3.621 -12.480 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.029 -3.188 -12.697 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.454 -4.506 -14.615 1.00 1.81 H new ATOM 0 HG3 ARG A 22 10.652 -2.879 -15.234 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.621 -3.895 -16.017 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.187 -3.183 -14.519 1.00 2.19 H new ATOM 0 HE ARG A 22 12.653 -6.081 -15.006 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.664 -3.497 -12.787 1.00 3.61 H new ATOM 0 HH12 ARG A 22 14.408 -4.627 -11.651 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.612 -7.459 -13.523 1.00 4.07 H new ATOM 0 HH22 ARG A 22 14.378 -6.829 -12.061 1.00 4.07 H new ATOM 339 N LEU A 23 9.623 -0.063 -12.430 1.00 1.46 N ATOM 340 CA LEU A 23 8.417 0.742 -12.622 1.00 1.41 C ATOM 341 C LEU A 23 8.716 2.031 -13.381 1.00 1.51 C ATOM 342 O LEU A 23 9.827 2.561 -13.339 1.00 1.58 O ATOM 343 CB LEU A 23 7.797 1.098 -11.266 1.00 1.30 C ATOM 344 CG LEU A 23 6.661 0.125 -10.949 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.270 0.257 -9.472 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.452 0.446 -11.836 1.00 1.22 C ATOM 0 H LEU A 23 10.002 -0.044 -11.483 1.00 1.46 H new ATOM 0 HA LEU A 23 7.719 0.145 -13.209 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.556 1.053 -10.485 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.419 2.120 -11.285 1.00 1.30 H new ATOM 0 HG LEU A 23 6.990 -0.896 -11.143 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.460 -0.437 -9.247 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.131 0.025 -8.845 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.940 1.277 -9.273 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.641 -0.247 -11.611 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.121 1.467 -11.644 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.733 0.347 -12.884 1.00 1.22 H new ATOM 358 N GLU A 24 7.690 2.524 -14.066 1.00 1.55 N ATOM 359 CA GLU A 24 7.806 3.759 -14.837 1.00 1.66 C ATOM 360 C GLU A 24 6.679 4.723 -14.462 1.00 1.63 C ATOM 361 O GLU A 24 6.897 5.923 -14.300 1.00 1.71 O ATOM 362 CB GLU A 24 7.731 3.465 -16.337 1.00 1.79 C ATOM 363 CG GLU A 24 8.379 4.612 -17.115 1.00 2.10 C ATOM 364 CD GLU A 24 9.859 4.312 -17.326 1.00 2.48 C ATOM 365 OE1 GLU A 24 10.574 4.240 -16.340 1.00 3.03 O ATOM 366 OE2 GLU A 24 10.255 4.160 -18.469 1.00 2.89 O ATOM 0 H GLU A 24 6.768 2.088 -14.104 1.00 1.55 H new ATOM 0 HA GLU A 24 8.770 4.213 -14.606 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.239 2.527 -16.560 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.692 3.345 -16.643 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.882 4.739 -18.077 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.261 5.548 -16.569 1.00 2.10 H new ATOM 373 N SER A 25 5.469 4.178 -14.325 1.00 1.54 N ATOM 374 CA SER A 25 4.307 4.989 -13.966 1.00 1.52 C ATOM 375 C SER A 25 3.145 4.083 -13.572 1.00 1.41 C ATOM 376 O SER A 25 3.254 2.858 -13.631 1.00 1.40 O ATOM 377 CB SER A 25 3.880 5.866 -15.144 1.00 1.67 C ATOM 378 OG SER A 25 3.413 5.039 -16.202 1.00 2.07 O ATOM 0 H SER A 25 5.270 3.186 -14.456 1.00 1.54 H new ATOM 0 HA SER A 25 4.580 5.627 -13.126 1.00 1.52 H new ATOM 0 HB2 SER A 25 3.095 6.556 -14.833 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.720 6.472 -15.484 1.00 1.67 H new ATOM 0 HG SER A 25 3.137 5.599 -16.957 1.00 2.07 H new ATOM 384 N TYR A 26 2.027 4.688 -13.170 1.00 1.39 N ATOM 385 CA TYR A 26 0.862 3.899 -12.777 1.00 1.30 C ATOM 386 C TYR A 26 -0.440 4.642 -13.087 1.00 1.36 C ATOM 387 O TYR A 26 -0.461 5.866 -13.219 1.00 1.44 O ATOM 388 CB TYR A 26 0.941 3.526 -11.278 1.00 1.15 C ATOM 389 CG TYR A 26 0.538 4.684 -10.380 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.202 5.915 -10.472 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.501 4.518 -9.455 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.825 6.977 -9.638 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.877 5.579 -8.625 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.214 6.808 -8.716 1.00 1.19 C ATOM 395 OH TYR A 26 -0.587 7.853 -7.897 1.00 1.28 O ATOM 0 H TYR A 26 1.905 5.699 -13.109 1.00 1.39 H new ATOM 0 HA TYR A 26 0.864 2.979 -13.361 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.292 2.673 -11.082 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.957 3.216 -11.035 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.003 6.045 -11.185 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.012 3.569 -9.383 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.337 7.926 -9.707 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.679 5.450 -7.914 1.00 1.73 H new ATOM 0 HH TYR A 26 0.116 8.536 -7.898 1.00 1.28 H new ATOM 405 N ARG A 27 -1.522 3.879 -13.198 1.00 1.34 N ATOM 406 CA ARG A 27 -2.831 4.459 -13.489 1.00 1.42 C ATOM 407 C ARG A 27 -3.892 3.848 -12.578 1.00 1.32 C ATOM 408 O ARG A 27 -4.127 2.640 -12.597 1.00 1.29 O ATOM 409 CB ARG A 27 -3.217 4.205 -14.948 1.00 1.57 C ATOM 410 CG ARG A 27 -2.743 5.375 -15.812 1.00 1.91 C ATOM 411 CD ARG A 27 -3.385 5.283 -17.198 1.00 2.15 C ATOM 412 NE ARG A 27 -3.646 6.620 -17.736 1.00 2.51 N ATOM 413 CZ ARG A 27 -4.668 7.374 -17.305 1.00 2.96 C ATOM 414 NH1 ARG A 27 -5.487 6.944 -16.376 1.00 3.26 N ATOM 415 NH2 ARG A 27 -4.852 8.559 -17.822 1.00 3.60 N ATOM 0 H ARG A 27 -1.521 2.865 -13.092 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.774 5.533 -13.314 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.768 3.275 -15.298 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.297 4.089 -15.035 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -3.009 6.320 -15.339 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.657 5.358 -15.901 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.728 4.735 -17.873 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.317 4.722 -17.136 1.00 2.15 H new ATOM 0 HE ARG A 27 -3.031 6.989 -18.461 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.353 6.020 -15.966 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -6.258 7.534 -16.063 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.222 8.903 -18.546 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -5.626 9.141 -17.501 1.00 3.60 H new ATOM 429 N ARG A 28 -4.526 4.698 -11.775 1.00 1.31 N ATOM 430 CA ARG A 28 -5.558 4.233 -10.853 1.00 1.25 C ATOM 431 C ARG A 28 -6.929 4.251 -11.524 1.00 1.35 C ATOM 432 O ARG A 28 -7.195 5.065 -12.409 1.00 1.48 O ATOM 433 CB ARG A 28 -5.601 5.119 -9.606 1.00 1.26 C ATOM 434 CG ARG A 28 -6.544 4.504 -8.569 1.00 1.25 C ATOM 435 CD ARG A 28 -6.006 4.776 -7.163 1.00 1.52 C ATOM 436 NE ARG A 28 -6.952 4.306 -6.148 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.083 4.968 -5.867 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.396 6.077 -6.495 1.00 2.51 N ATOM 439 NH2 ARG A 28 -8.889 4.501 -4.953 1.00 2.49 N ATOM 0 H ARG A 28 -4.346 5.702 -11.743 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.311 3.211 -10.565 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.600 5.222 -9.186 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.940 6.121 -9.871 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.543 4.926 -8.675 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.633 3.430 -8.734 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -5.046 4.276 -7.032 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.829 5.844 -7.036 1.00 1.52 H new ATOM 0 HE ARG A 28 -6.743 3.447 -5.639 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.774 6.450 -7.212 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.262 6.566 -6.266 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -8.656 3.639 -4.459 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -9.752 4.998 -4.732 1.00 2.49 H new ATOM 453 N ILE A 29 -7.796 3.343 -11.086 1.00 1.33 N ATOM 454 CA ILE A 29 -9.143 3.254 -11.639 1.00 1.45 C ATOM 455 C ILE A 29 -10.170 3.684 -10.596 1.00 1.43 C ATOM 456 O ILE A 29 -10.070 3.328 -9.421 1.00 1.36 O ATOM 457 CB ILE A 29 -9.446 1.815 -12.078 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.348 1.324 -13.036 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.808 1.761 -12.778 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.299 2.205 -14.292 1.00 1.70 C ATOM 0 H ILE A 29 -7.592 2.662 -10.354 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.202 3.916 -12.503 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.471 1.170 -11.200 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.382 1.344 -12.532 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -8.539 0.289 -13.318 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.018 0.737 -13.087 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.584 2.099 -12.091 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.793 2.409 -13.654 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.517 1.844 -14.959 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -9.260 2.163 -14.804 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -8.085 3.235 -14.006 1.00 1.70 H new ATOM 472 N THR A 30 -11.162 4.450 -11.040 1.00 1.59 N ATOM 473 CA THR A 30 -12.208 4.923 -10.139 1.00 1.64 C ATOM 474 C THR A 30 -13.452 5.320 -10.930 1.00 1.87 C ATOM 475 O THR A 30 -14.198 6.217 -10.536 1.00 2.31 O ATOM 476 CB THR A 30 -11.716 6.132 -9.335 1.00 1.74 C ATOM 477 OG1 THR A 30 -12.780 6.635 -8.537 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.229 7.222 -10.292 1.00 2.22 C ATOM 0 H THR A 30 -11.264 4.754 -12.008 1.00 1.59 H new ATOM 0 HA THR A 30 -12.458 4.112 -9.455 1.00 1.64 H new ATOM 0 HB THR A 30 -10.892 5.828 -8.689 1.00 1.74 H new ATOM 0 HG1 THR A 30 -13.496 6.967 -9.118 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.880 8.080 -9.718 1.00 2.22 H new ATOM 0 HG22 THR A 30 -10.411 6.834 -10.899 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.049 7.529 -10.941 1.00 2.22 H new ATOM 486 N SER A 31 -13.667 4.639 -12.054 1.00 2.05 N ATOM 487 CA SER A 31 -14.821 4.926 -12.896 1.00 2.29 C ATOM 488 C SER A 31 -16.090 4.346 -12.280 1.00 2.24 C ATOM 489 O SER A 31 -16.126 3.185 -11.872 1.00 2.70 O ATOM 490 CB SER A 31 -14.627 4.330 -14.290 1.00 3.07 C ATOM 491 OG SER A 31 -15.268 5.161 -15.249 1.00 3.47 O ATOM 0 H SER A 31 -13.063 3.893 -12.398 1.00 2.05 H new ATOM 0 HA SER A 31 -14.918 6.009 -12.974 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.564 4.245 -14.517 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.042 3.323 -14.329 1.00 3.07 H new ATOM 0 HG SER A 31 -15.144 4.783 -16.145 1.00 3.47 H new ATOM 497 N GLY A 32 -17.132 5.170 -12.221 1.00 2.23 N ATOM 498 CA GLY A 32 -18.406 4.733 -11.656 1.00 2.54 C ATOM 499 C GLY A 32 -18.983 3.559 -12.443 1.00 2.44 C ATOM 500 O GLY A 32 -19.747 2.754 -11.909 1.00 2.68 O ATOM 0 H GLY A 32 -17.121 6.134 -12.553 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.265 4.443 -10.615 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.114 5.562 -11.663 1.00 2.54 H new ATOM 504 N LYS A 33 -18.616 3.470 -13.720 1.00 2.37 N ATOM 505 CA LYS A 33 -19.112 2.391 -14.570 1.00 2.49 C ATOM 506 C LYS A 33 -18.508 1.056 -14.147 1.00 2.30 C ATOM 507 O LYS A 33 -19.165 0.017 -14.201 1.00 2.48 O ATOM 508 CB LYS A 33 -18.758 2.655 -16.035 1.00 2.87 C ATOM 509 CG LYS A 33 -19.289 4.028 -16.449 1.00 3.62 C ATOM 510 CD LYS A 33 -20.770 3.914 -16.819 1.00 4.07 C ATOM 511 CE LYS A 33 -21.632 4.196 -15.587 1.00 4.74 C ATOM 512 NZ LYS A 33 -22.837 4.973 -15.991 1.00 5.35 N ATOM 0 H LYS A 33 -17.985 4.123 -14.184 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.196 2.351 -14.460 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.677 2.615 -16.172 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -19.189 1.880 -16.669 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -19.161 4.740 -15.634 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.720 4.409 -17.297 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -21.012 4.620 -17.613 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -20.983 2.917 -17.203 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -21.931 3.259 -15.117 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -21.057 4.754 -14.848 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -23.423 5.165 -15.154 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -22.542 5.873 -16.421 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -23.388 4.424 -16.681 1.00 5.35 H new ATOM 526 N CYS A 34 -17.248 1.095 -13.725 1.00 2.10 N ATOM 527 CA CYS A 34 -16.566 -0.123 -13.294 1.00 1.97 C ATOM 528 C CYS A 34 -17.257 -0.711 -12.060 1.00 2.00 C ATOM 529 O CYS A 34 -17.848 0.024 -11.268 1.00 2.06 O ATOM 530 CB CYS A 34 -15.101 0.163 -12.952 1.00 1.79 C ATOM 531 SG CYS A 34 -14.191 0.608 -14.454 1.00 1.82 S ATOM 0 H CYS A 34 -16.684 1.943 -13.672 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.609 -0.837 -14.117 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.040 0.974 -12.226 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.649 -0.714 -12.489 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.950 0.851 -14.153 1.00 1.82 H new ATOM 536 N PRO A 35 -17.193 -2.040 -11.874 1.00 2.03 N ATOM 537 CA PRO A 35 -17.825 -2.695 -10.716 1.00 2.12 C ATOM 538 C PRO A 35 -16.967 -2.609 -9.456 1.00 1.98 C ATOM 539 O PRO A 35 -17.479 -2.623 -8.336 1.00 2.08 O ATOM 540 CB PRO A 35 -17.951 -4.139 -11.186 1.00 2.27 C ATOM 541 CG PRO A 35 -16.892 -4.352 -12.262 1.00 2.22 C ATOM 542 CD PRO A 35 -16.494 -2.971 -12.794 1.00 2.06 C ATOM 0 HA PRO A 35 -18.770 -2.230 -10.436 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.801 -4.829 -10.356 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.948 -4.330 -11.583 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.025 -4.869 -11.850 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.282 -4.975 -13.067 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.414 -2.826 -12.770 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.812 -2.830 -13.827 1.00 2.06 H new ATOM 550 N GLN A 36 -15.655 -2.519 -9.654 1.00 1.80 N ATOM 551 CA GLN A 36 -14.729 -2.431 -8.528 1.00 1.69 C ATOM 552 C GLN A 36 -13.485 -1.641 -8.922 1.00 1.54 C ATOM 553 O GLN A 36 -12.905 -1.856 -9.986 1.00 1.55 O ATOM 554 CB GLN A 36 -14.307 -3.830 -8.072 1.00 1.77 C ATOM 555 CG GLN A 36 -13.779 -4.625 -9.268 1.00 1.97 C ATOM 556 CD GLN A 36 -13.331 -6.007 -8.801 1.00 2.66 C ATOM 557 OE1 GLN A 36 -14.159 -6.875 -8.528 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.057 -6.263 -8.693 1.00 3.28 N ATOM 0 H GLN A 36 -15.212 -2.505 -10.573 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.240 -1.921 -7.711 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.537 -3.756 -7.304 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.155 -4.348 -7.624 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.556 -4.720 -10.027 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -12.945 -4.097 -9.730 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.371 -5.543 -8.920 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -11.746 -7.183 -8.382 1.00 3.28 H new ATOM 567 N LYS A 37 -13.082 -0.721 -8.046 1.00 1.47 N ATOM 568 CA LYS A 37 -11.901 0.101 -8.305 1.00 1.36 C ATOM 569 C LYS A 37 -10.663 -0.779 -8.456 1.00 1.24 C ATOM 570 O LYS A 37 -10.700 -1.978 -8.181 1.00 1.26 O ATOM 571 CB LYS A 37 -11.673 1.088 -7.159 1.00 1.41 C ATOM 572 CG LYS A 37 -11.614 0.328 -5.832 1.00 2.00 C ATOM 573 CD LYS A 37 -11.099 1.258 -4.732 1.00 2.27 C ATOM 574 CE LYS A 37 -12.285 1.910 -4.019 1.00 2.94 C ATOM 575 NZ LYS A 37 -13.103 2.667 -5.007 1.00 3.31 N ATOM 0 H LYS A 37 -13.550 -0.528 -7.161 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.071 0.652 -9.230 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -10.744 1.637 -7.317 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.477 1.823 -7.133 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.604 -0.047 -5.572 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -10.959 -0.538 -5.926 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -10.496 0.696 -4.019 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -10.453 2.024 -5.161 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -12.895 1.148 -3.534 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -11.929 2.580 -3.236 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -13.700 3.357 -4.508 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -12.474 3.167 -5.668 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -13.707 2.006 -5.537 1.00 3.31 H new ATOM 589 N ALA A 38 -9.565 -0.171 -8.899 1.00 1.19 N ATOM 590 CA ALA A 38 -8.322 -0.916 -9.084 1.00 1.12 C ATOM 591 C ALA A 38 -7.195 0.014 -9.521 1.00 1.08 C ATOM 592 O ALA A 38 -7.379 1.225 -9.646 1.00 1.13 O ATOM 593 CB ALA A 38 -8.506 -2.004 -10.144 1.00 1.22 C ATOM 0 H ALA A 38 -9.510 0.820 -9.133 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.062 -1.374 -8.129 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.571 -2.550 -10.271 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.289 -2.693 -9.826 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.789 -1.545 -11.091 1.00 1.22 H new ATOM 599 N VAL A 39 -6.024 -0.572 -9.755 1.00 1.06 N ATOM 600 CA VAL A 39 -4.861 0.201 -10.183 1.00 1.05 C ATOM 601 C VAL A 39 -4.078 -0.575 -11.238 1.00 1.10 C ATOM 602 O VAL A 39 -4.185 -1.796 -11.341 1.00 1.14 O ATOM 603 CB VAL A 39 -3.938 0.498 -8.990 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.744 1.349 -9.444 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.717 1.263 -7.920 1.00 0.98 C ATOM 0 H VAL A 39 -5.855 -1.573 -9.656 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.215 1.142 -10.604 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.574 -0.445 -8.583 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.097 1.553 -8.591 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.181 0.809 -10.205 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.105 2.290 -9.859 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.063 1.474 -7.074 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.083 2.201 -8.337 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.561 0.661 -7.584 1.00 0.98 H new ATOM 615 N ILE A 40 -3.281 0.152 -12.010 1.00 1.16 N ATOM 616 CA ILE A 40 -2.464 -0.469 -13.047 1.00 1.25 C ATOM 617 C ILE A 40 -1.060 0.119 -13.015 1.00 1.21 C ATOM 618 O ILE A 40 -0.882 1.336 -13.003 1.00 1.20 O ATOM 619 CB ILE A 40 -3.069 -0.245 -14.434 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.544 -0.655 -14.424 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.313 -1.097 -15.454 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.408 0.554 -14.059 1.00 1.73 C ATOM 0 H ILE A 40 -3.182 1.165 -11.940 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.427 -1.541 -12.851 1.00 1.25 H new ATOM 0 HB ILE A 40 -2.989 0.809 -14.701 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.832 -1.039 -15.403 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -4.704 -1.459 -13.706 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.739 -0.942 -16.445 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.262 -0.808 -15.462 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.398 -2.149 -15.183 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.458 0.262 -14.052 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.126 0.918 -13.071 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.256 1.345 -14.794 1.00 1.73 H new ATOM 634 N PHE A 41 -0.065 -0.757 -12.986 1.00 1.24 N ATOM 635 CA PHE A 41 1.321 -0.309 -12.938 1.00 1.23 C ATOM 636 C PHE A 41 2.010 -0.526 -14.277 1.00 1.38 C ATOM 637 O PHE A 41 1.737 -1.495 -14.988 1.00 1.49 O ATOM 638 CB PHE A 41 2.093 -1.072 -11.862 1.00 1.17 C ATOM 639 CG PHE A 41 1.660 -0.592 -10.500 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.923 0.724 -10.112 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.992 -1.459 -9.630 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.519 1.177 -8.852 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.588 -1.009 -8.367 1.00 0.87 C ATOM 644 CZ PHE A 41 0.851 0.311 -7.979 1.00 0.85 C ATOM 0 H PHE A 41 -0.188 -1.770 -12.995 1.00 1.24 H new ATOM 0 HA PHE A 41 1.313 0.755 -12.704 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.910 -2.142 -11.958 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.165 -0.919 -11.990 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.439 1.392 -10.786 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.788 -2.476 -9.932 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.722 2.195 -8.553 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.074 -1.679 -7.693 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.538 0.660 -7.006 1.00 0.85 H new ATOM 654 N LYS A 42 2.919 0.384 -14.601 1.00 1.40 N ATOM 655 CA LYS A 42 3.669 0.290 -15.845 1.00 1.55 C ATOM 656 C LYS A 42 5.155 0.182 -15.536 1.00 1.55 C ATOM 657 O LYS A 42 5.669 0.844 -14.635 1.00 1.50 O ATOM 658 CB LYS A 42 3.421 1.517 -16.726 1.00 1.64 C ATOM 659 CG LYS A 42 4.124 1.342 -18.075 1.00 2.00 C ATOM 660 CD LYS A 42 3.896 2.587 -18.934 1.00 2.06 C ATOM 661 CE LYS A 42 5.078 2.774 -19.886 1.00 2.75 C ATOM 662 NZ LYS A 42 4.977 4.106 -20.548 1.00 2.95 N ATOM 0 H LYS A 42 3.154 1.191 -14.023 1.00 1.40 H new ATOM 0 HA LYS A 42 3.335 -0.597 -16.383 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.351 1.655 -16.879 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.790 2.414 -16.228 1.00 1.64 H new ATOM 0 HG2 LYS A 42 5.191 1.183 -17.923 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.739 0.459 -18.586 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.971 2.486 -19.502 1.00 2.06 H new ATOM 0 HD3 LYS A 42 3.785 3.465 -18.298 1.00 2.06 H new ATOM 0 HE2 LYS A 42 6.016 2.699 -19.337 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.084 1.983 -20.636 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 5.781 4.234 -21.196 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 4.088 4.160 -21.085 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 4.992 4.854 -19.826 1.00 2.95 H new ATOM 676 N THR A 43 5.833 -0.666 -16.292 1.00 1.64 N ATOM 677 CA THR A 43 7.263 -0.867 -16.091 1.00 1.67 C ATOM 678 C THR A 43 8.051 -0.178 -17.204 1.00 1.80 C ATOM 679 O THR A 43 7.497 0.595 -17.985 1.00 1.84 O ATOM 680 CB THR A 43 7.596 -2.361 -16.081 1.00 1.74 C ATOM 681 OG1 THR A 43 7.383 -2.900 -17.378 1.00 1.89 O ATOM 682 CG2 THR A 43 6.699 -3.083 -15.074 1.00 1.67 C ATOM 0 H THR A 43 5.424 -1.222 -17.043 1.00 1.64 H new ATOM 0 HA THR A 43 7.540 -0.434 -15.130 1.00 1.67 H new ATOM 0 HB THR A 43 8.639 -2.497 -15.795 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.906 -3.723 -17.480 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.939 -4.146 -15.070 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.863 -2.670 -14.079 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.655 -2.948 -15.355 1.00 1.67 H new ATOM 690 N LYS A 44 9.350 -0.463 -17.269 1.00 1.88 N ATOM 691 CA LYS A 44 10.198 0.141 -18.293 1.00 2.01 C ATOM 692 C LYS A 44 10.397 -0.815 -19.468 1.00 2.17 C ATOM 693 O LYS A 44 11.425 -0.783 -20.143 1.00 2.32 O ATOM 694 CB LYS A 44 11.566 0.505 -17.711 1.00 2.03 C ATOM 695 CG LYS A 44 12.202 -0.735 -17.079 1.00 2.23 C ATOM 696 CD LYS A 44 13.725 -0.635 -17.178 1.00 2.47 C ATOM 697 CE LYS A 44 14.356 -1.947 -16.712 1.00 2.77 C ATOM 698 NZ LYS A 44 15.770 -2.012 -17.178 1.00 3.19 N ATOM 0 H LYS A 44 9.833 -1.099 -16.634 1.00 1.88 H new ATOM 0 HA LYS A 44 9.699 1.044 -18.645 1.00 2.01 H new ATOM 0 HB2 LYS A 44 12.213 0.898 -18.495 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.457 1.291 -16.964 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.900 -0.820 -16.035 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.852 -1.634 -17.586 1.00 2.23 H new ATOM 0 HD2 LYS A 44 14.020 -0.423 -18.206 1.00 2.47 H new ATOM 0 HD3 LYS A 44 14.086 0.192 -16.566 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.317 -2.016 -15.625 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.793 -2.793 -17.105 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 16.199 -2.905 -16.861 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 15.796 -1.965 -18.217 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 16.303 -1.212 -16.782 1.00 3.19 H new ATOM 712 N LEU A 45 9.402 -1.668 -19.706 1.00 2.17 N ATOM 713 CA LEU A 45 9.480 -2.626 -20.804 1.00 2.34 C ATOM 714 C LEU A 45 8.275 -2.491 -21.738 1.00 2.39 C ATOM 715 O LEU A 45 7.944 -3.418 -22.478 1.00 2.52 O ATOM 716 CB LEU A 45 9.522 -4.050 -20.249 1.00 2.37 C ATOM 717 CG LEU A 45 10.975 -4.509 -20.116 1.00 2.46 C ATOM 718 CD1 LEU A 45 11.034 -5.776 -19.261 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.544 -4.806 -21.505 1.00 2.68 C ATOM 0 H LEU A 45 8.542 -1.715 -19.159 1.00 2.17 H new ATOM 0 HA LEU A 45 10.389 -2.417 -21.369 1.00 2.34 H new ATOM 0 HB2 LEU A 45 9.029 -4.087 -19.278 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.977 -4.724 -20.909 1.00 2.37 H new ATOM 0 HG LEU A 45 11.562 -3.723 -19.642 1.00 2.46 H new ATOM 0 HD11 LEU A 45 12.069 -6.103 -19.166 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.628 -5.566 -18.272 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.447 -6.563 -19.735 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.580 -5.133 -21.412 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.956 -5.592 -21.978 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.502 -3.904 -22.116 1.00 2.68 H new ATOM 731 N ALA A 46 7.621 -1.329 -21.701 1.00 2.31 N ATOM 732 CA ALA A 46 6.458 -1.091 -22.553 1.00 2.37 C ATOM 733 C ALA A 46 5.347 -2.092 -22.240 1.00 2.36 C ATOM 734 O ALA A 46 4.652 -2.574 -23.134 1.00 2.48 O ATOM 735 CB ALA A 46 6.842 -1.212 -24.031 1.00 2.57 C ATOM 0 H ALA A 46 7.874 -0.547 -21.097 1.00 2.31 H new ATOM 0 HA ALA A 46 6.099 -0.081 -22.354 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.964 -1.032 -24.651 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.611 -0.477 -24.268 1.00 2.57 H new ATOM 0 HB3 ALA A 46 7.225 -2.214 -24.227 1.00 2.57 H new ATOM 741 N LYS A 47 5.187 -2.399 -20.955 1.00 2.22 N ATOM 742 CA LYS A 47 4.157 -3.343 -20.532 1.00 2.20 C ATOM 743 C LYS A 47 3.422 -2.816 -19.303 1.00 2.02 C ATOM 744 O LYS A 47 4.021 -2.211 -18.415 1.00 1.89 O ATOM 745 CB LYS A 47 4.776 -4.701 -20.197 1.00 2.26 C ATOM 746 CG LYS A 47 5.885 -4.518 -19.158 1.00 2.67 C ATOM 747 CD LYS A 47 6.802 -5.743 -19.168 1.00 2.87 C ATOM 748 CE LYS A 47 6.033 -6.962 -18.659 1.00 3.20 C ATOM 749 NZ LYS A 47 6.103 -7.008 -17.171 1.00 3.49 N ATOM 0 H LYS A 47 5.750 -2.013 -20.197 1.00 2.22 H new ATOM 0 HA LYS A 47 3.452 -3.460 -21.355 1.00 2.20 H new ATOM 0 HB2 LYS A 47 4.011 -5.376 -19.812 1.00 2.26 H new ATOM 0 HB3 LYS A 47 5.181 -5.160 -21.099 1.00 2.26 H new ATOM 0 HG2 LYS A 47 6.460 -3.619 -19.379 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.451 -4.384 -18.167 1.00 2.67 H new ATOM 0 HD2 LYS A 47 7.169 -5.927 -20.178 1.00 2.87 H new ATOM 0 HD3 LYS A 47 7.674 -5.562 -18.540 1.00 2.87 H new ATOM 0 HE2 LYS A 47 4.994 -6.911 -18.983 1.00 3.20 H new ATOM 0 HE3 LYS A 47 6.455 -7.874 -19.082 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 5.580 -7.837 -16.824 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 7.097 -7.076 -16.872 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 5.681 -6.143 -16.777 1.00 3.49 H new ATOM 763 N ASP A 48 2.113 -3.053 -19.265 1.00 2.03 N ATOM 764 CA ASP A 48 1.298 -2.599 -18.141 1.00 1.88 C ATOM 765 C ASP A 48 0.681 -3.789 -17.414 1.00 1.86 C ATOM 766 O ASP A 48 0.349 -4.805 -18.025 1.00 2.00 O ATOM 767 CB ASP A 48 0.180 -1.675 -18.627 1.00 1.92 C ATOM 768 CG ASP A 48 0.778 -0.542 -19.453 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.281 0.397 -18.859 1.00 2.27 O ATOM 770 OD2 ASP A 48 0.724 -0.630 -20.669 1.00 2.28 O ATOM 0 H ASP A 48 1.598 -3.551 -19.991 1.00 2.03 H new ATOM 0 HA ASP A 48 1.946 -2.052 -17.456 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.536 -2.237 -19.226 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.366 -1.269 -17.776 1.00 1.92 H new ATOM 775 N ILE A 49 0.529 -3.649 -16.100 1.00 1.70 N ATOM 776 CA ILE A 49 -0.051 -4.716 -15.289 1.00 1.69 C ATOM 777 C ILE A 49 -1.069 -4.138 -14.312 1.00 1.56 C ATOM 778 O ILE A 49 -0.997 -2.968 -13.941 1.00 1.46 O ATOM 779 CB ILE A 49 1.042 -5.441 -14.496 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.170 -5.881 -15.445 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.447 -6.666 -13.795 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.635 -6.850 -16.510 1.00 2.11 C ATOM 0 H ILE A 49 0.797 -2.815 -15.577 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.542 -5.423 -15.958 1.00 1.69 H new ATOM 0 HB ILE A 49 1.450 -4.762 -13.747 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.608 -5.007 -15.928 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.965 -6.362 -14.875 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.228 -7.178 -13.233 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.342 -6.348 -13.113 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.031 -7.345 -14.539 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.448 -7.149 -17.171 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.220 -7.732 -16.023 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.857 -6.357 -17.092 1.00 2.11 H new ATOM 794 N CYS A 50 -2.019 -4.970 -13.898 1.00 1.60 N ATOM 795 CA CYS A 50 -3.046 -4.524 -12.961 1.00 1.51 C ATOM 796 C CYS A 50 -2.617 -4.817 -11.528 1.00 1.38 C ATOM 797 O CYS A 50 -1.793 -5.697 -11.278 1.00 1.44 O ATOM 798 CB CYS A 50 -4.376 -5.225 -13.244 1.00 1.63 C ATOM 799 SG CYS A 50 -5.322 -4.261 -14.449 1.00 1.82 S ATOM 0 H CYS A 50 -2.100 -5.944 -14.191 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.176 -3.449 -13.088 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.196 -6.229 -13.627 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -4.946 -5.333 -12.321 1.00 1.63 H new ATOM 804 N ALA A 51 -3.179 -4.060 -10.589 1.00 1.23 N ATOM 805 CA ALA A 51 -2.839 -4.238 -9.179 1.00 1.13 C ATOM 806 C ALA A 51 -3.978 -3.771 -8.279 1.00 1.06 C ATOM 807 O ALA A 51 -4.752 -2.882 -8.637 1.00 1.05 O ATOM 808 CB ALA A 51 -1.583 -3.440 -8.839 1.00 1.03 C ATOM 0 H ALA A 51 -3.863 -3.327 -10.774 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.664 -5.300 -9.009 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.338 -3.579 -7.786 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.753 -3.788 -9.454 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.760 -2.382 -9.034 1.00 1.03 H new ATOM 814 N ASP A 52 -4.063 -4.381 -7.100 1.00 1.07 N ATOM 815 CA ASP A 52 -5.101 -4.028 -6.135 1.00 1.06 C ATOM 816 C ASP A 52 -4.596 -2.904 -5.220 1.00 0.96 C ATOM 817 O ASP A 52 -3.434 -2.917 -4.813 1.00 0.93 O ATOM 818 CB ASP A 52 -5.461 -5.249 -5.282 1.00 1.20 C ATOM 819 CG ASP A 52 -6.646 -4.921 -4.381 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.769 -5.112 -4.817 1.00 2.22 O ATOM 821 OD2 ASP A 52 -6.413 -4.485 -3.265 1.00 2.15 O ATOM 0 H ASP A 52 -3.430 -5.118 -6.791 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.985 -3.692 -6.676 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.705 -6.094 -5.926 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.604 -5.546 -4.677 1.00 1.20 H new ATOM 826 N PRO A 53 -5.442 -1.913 -4.881 1.00 0.98 N ATOM 827 CA PRO A 53 -5.015 -0.800 -4.010 1.00 1.00 C ATOM 828 C PRO A 53 -4.955 -1.167 -2.523 1.00 1.09 C ATOM 829 O PRO A 53 -4.644 -0.322 -1.683 1.00 1.21 O ATOM 830 CB PRO A 53 -6.089 0.250 -4.269 1.00 1.10 C ATOM 831 CG PRO A 53 -7.324 -0.486 -4.767 1.00 1.13 C ATOM 832 CD PRO A 53 -6.856 -1.834 -5.324 1.00 1.07 C ATOM 0 HA PRO A 53 -3.999 -0.476 -4.234 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.313 0.805 -3.358 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.748 0.975 -5.008 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.038 -0.632 -3.956 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.832 0.093 -5.538 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.448 -2.660 -4.930 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -6.940 -1.872 -6.410 1.00 1.07 H new ATOM 840 N LYS A 54 -5.244 -2.428 -2.201 1.00 1.09 N ATOM 841 CA LYS A 54 -5.201 -2.870 -0.810 1.00 1.23 C ATOM 842 C LYS A 54 -4.024 -3.820 -0.579 1.00 1.25 C ATOM 843 O LYS A 54 -4.042 -4.634 0.345 1.00 1.42 O ATOM 844 CB LYS A 54 -6.499 -3.589 -0.435 1.00 1.34 C ATOM 845 CG LYS A 54 -7.690 -2.666 -0.699 1.00 1.87 C ATOM 846 CD LYS A 54 -8.039 -1.903 0.580 1.00 2.30 C ATOM 847 CE LYS A 54 -9.551 -1.672 0.641 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.943 -1.308 2.034 1.00 3.39 N ATOM 0 H LYS A 54 -5.506 -3.150 -2.873 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.079 -1.985 -0.185 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.600 -4.506 -1.016 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.476 -3.879 0.616 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.450 -1.965 -1.499 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -8.548 -3.249 -1.033 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.711 -2.467 1.453 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.513 -0.948 0.601 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.836 -0.877 -0.048 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -10.080 -2.572 0.326 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.970 -1.151 2.076 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -9.684 -2.080 2.681 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -9.448 -0.438 2.318 1.00 3.39 H new ATOM 862 N LYS A 55 -2.998 -3.708 -1.424 1.00 1.14 N ATOM 863 CA LYS A 55 -1.821 -4.563 -1.293 1.00 1.19 C ATOM 864 C LYS A 55 -0.690 -3.802 -0.603 1.00 1.18 C ATOM 865 O LYS A 55 -0.765 -2.588 -0.415 1.00 1.12 O ATOM 866 CB LYS A 55 -1.350 -5.040 -2.678 1.00 1.15 C ATOM 867 CG LYS A 55 -1.589 -6.546 -2.822 1.00 1.31 C ATOM 868 CD LYS A 55 -3.092 -6.834 -2.784 1.00 1.80 C ATOM 869 CE LYS A 55 -3.344 -8.157 -2.057 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.745 -8.187 -1.551 1.00 2.31 N ATOM 0 H LYS A 55 -2.959 -3.043 -2.196 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.091 -5.430 -0.690 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.887 -4.502 -3.459 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.291 -4.817 -2.808 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -1.164 -6.904 -3.760 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.085 -7.083 -2.018 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.615 -6.023 -2.276 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.489 -6.884 -3.798 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.172 -8.994 -2.733 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.644 -8.268 -1.229 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -4.916 -9.086 -1.057 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -4.893 -7.396 -0.892 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -5.405 -8.100 -2.350 1.00 2.31 H new ATOM 884 N LYS A 56 0.356 -4.532 -0.226 1.00 1.29 N ATOM 885 CA LYS A 56 1.497 -3.921 0.443 1.00 1.34 C ATOM 886 C LYS A 56 2.479 -3.355 -0.576 1.00 1.24 C ATOM 887 O LYS A 56 3.083 -2.304 -0.359 1.00 1.23 O ATOM 888 CB LYS A 56 2.220 -4.948 1.318 1.00 1.51 C ATOM 889 CG LYS A 56 3.259 -4.237 2.187 1.00 2.15 C ATOM 890 CD LYS A 56 4.363 -5.223 2.574 1.00 2.42 C ATOM 891 CE LYS A 56 5.592 -4.448 3.058 1.00 3.16 C ATOM 892 NZ LYS A 56 6.423 -5.329 3.926 1.00 3.69 N ATOM 0 H LYS A 56 0.436 -5.538 -0.371 1.00 1.29 H new ATOM 0 HA LYS A 56 1.122 -3.112 1.069 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.503 -5.474 1.948 1.00 1.51 H new ATOM 0 HB3 LYS A 56 2.705 -5.697 0.692 1.00 1.51 H new ATOM 0 HG2 LYS A 56 3.685 -3.392 1.645 1.00 2.15 H new ATOM 0 HG3 LYS A 56 2.786 -3.835 3.083 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.009 -5.892 3.359 1.00 2.42 H new ATOM 0 HD3 LYS A 56 4.626 -5.845 1.719 1.00 2.42 H new ATOM 0 HE2 LYS A 56 6.177 -4.103 2.205 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.282 -3.562 3.612 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 7.258 -4.804 4.255 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 5.862 -5.637 4.746 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 6.730 -6.162 3.383 1.00 3.69 H new ATOM 906 N TRP A 57 2.631 -4.060 -1.692 1.00 1.22 N ATOM 907 CA TRP A 57 3.541 -3.611 -2.736 1.00 1.16 C ATOM 908 C TRP A 57 2.850 -2.594 -3.640 1.00 1.02 C ATOM 909 O TRP A 57 3.491 -1.696 -4.188 1.00 0.98 O ATOM 910 CB TRP A 57 4.058 -4.791 -3.572 1.00 1.22 C ATOM 911 CG TRP A 57 2.922 -5.506 -4.235 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.211 -6.515 -3.684 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.369 -5.294 -5.567 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.251 -6.931 -4.589 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.309 -6.210 -5.764 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.681 -4.404 -6.610 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.583 -6.241 -6.956 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.952 -4.434 -7.811 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.906 -5.350 -7.982 1.00 1.20 C ATOM 0 H TRP A 57 2.143 -4.932 -1.894 1.00 1.22 H new ATOM 0 HA TRP A 57 4.396 -3.138 -2.252 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.757 -4.430 -4.326 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.607 -5.483 -2.933 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.367 -6.929 -2.699 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.582 -7.680 -4.410 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.485 -3.694 -6.487 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.223 -6.949 -7.084 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.200 -3.747 -8.607 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.349 -5.367 -8.907 1.00 1.20 H new ATOM 930 N VAL A 58 1.531 -2.728 -3.775 1.00 0.97 N ATOM 931 CA VAL A 58 0.771 -1.794 -4.598 1.00 0.87 C ATOM 932 C VAL A 58 0.710 -0.442 -3.899 1.00 0.89 C ATOM 933 O VAL A 58 0.939 0.600 -4.512 1.00 0.88 O ATOM 934 CB VAL A 58 -0.658 -2.304 -4.844 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.425 -1.301 -5.720 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.602 -3.660 -5.554 1.00 0.93 C ATOM 0 H VAL A 58 0.976 -3.461 -3.333 1.00 0.97 H new ATOM 0 HA VAL A 58 1.272 -1.700 -5.562 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.169 -2.413 -3.888 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.437 -1.667 -5.891 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.469 -0.336 -5.215 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.914 -1.187 -6.676 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.615 -4.022 -5.728 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.087 -3.550 -6.508 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.064 -4.375 -4.931 1.00 0.93 H new ATOM 946 N GLN A 59 0.404 -0.474 -2.604 1.00 0.99 N ATOM 947 CA GLN A 59 0.321 0.757 -1.820 1.00 1.08 C ATOM 948 C GLN A 59 1.667 1.463 -1.830 1.00 1.13 C ATOM 949 O GLN A 59 1.759 2.663 -2.089 1.00 1.21 O ATOM 950 CB GLN A 59 -0.082 0.455 -0.375 1.00 1.22 C ATOM 951 CG GLN A 59 -1.607 0.415 -0.267 1.00 1.67 C ATOM 952 CD GLN A 59 -2.138 1.822 -0.014 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.755 2.769 -0.701 1.00 2.67 O ATOM 954 NE2 GLN A 59 -3.005 2.018 0.941 1.00 2.31 N ATOM 0 H GLN A 59 0.211 -1.328 -2.080 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.437 1.399 -2.268 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.340 -0.499 -0.061 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.320 1.217 0.293 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -2.036 0.013 -1.185 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.907 -0.249 0.543 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -3.323 1.234 1.510 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.365 2.956 1.118 1.00 2.31 H new ATOM 963 N ASP A 60 2.716 0.692 -1.574 1.00 1.13 N ATOM 964 CA ASP A 60 4.062 1.241 -1.587 1.00 1.20 C ATOM 965 C ASP A 60 4.413 1.674 -3.009 1.00 1.12 C ATOM 966 O ASP A 60 5.140 2.645 -3.221 1.00 1.20 O ATOM 967 CB ASP A 60 5.076 0.197 -1.109 1.00 1.26 C ATOM 968 CG ASP A 60 6.125 0.863 -0.223 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.919 1.625 -0.749 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.117 0.602 0.969 1.00 1.75 O ATOM 0 H ASP A 60 2.661 -0.303 -1.358 1.00 1.13 H new ATOM 0 HA ASP A 60 4.100 2.097 -0.914 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.566 -0.591 -0.555 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.557 -0.275 -1.966 1.00 1.26 H new ATOM 975 N SER A 61 3.875 0.937 -3.982 1.00 1.01 N ATOM 976 CA SER A 61 4.118 1.239 -5.385 1.00 0.96 C ATOM 977 C SER A 61 3.500 2.583 -5.755 1.00 0.98 C ATOM 978 O SER A 61 4.177 3.468 -6.277 1.00 1.05 O ATOM 979 CB SER A 61 3.522 0.151 -6.277 1.00 0.90 C ATOM 980 OG SER A 61 4.435 -0.935 -6.365 1.00 0.96 O ATOM 0 H SER A 61 3.271 0.131 -3.821 1.00 1.01 H new ATOM 0 HA SER A 61 5.196 1.282 -5.539 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.571 -0.190 -5.868 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.317 0.550 -7.270 1.00 0.90 H new ATOM 0 HG SER A 61 4.208 -1.608 -5.690 1.00 0.96 H new ATOM 986 N MET A 62 2.204 2.730 -5.481 1.00 0.97 N ATOM 987 CA MET A 62 1.516 3.980 -5.797 1.00 1.03 C ATOM 988 C MET A 62 2.138 5.140 -5.024 1.00 1.17 C ATOM 989 O MET A 62 2.255 6.254 -5.535 1.00 1.25 O ATOM 990 CB MET A 62 0.022 3.885 -5.463 1.00 1.03 C ATOM 991 CG MET A 62 -0.165 3.553 -3.980 1.00 1.58 C ATOM 992 SD MET A 62 -1.932 3.486 -3.596 1.00 1.92 S ATOM 993 CE MET A 62 -2.060 5.120 -2.829 1.00 1.85 C ATOM 0 H MET A 62 1.619 2.014 -5.049 1.00 0.97 H new ATOM 0 HA MET A 62 1.625 4.159 -6.867 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.472 4.828 -5.698 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.448 3.117 -6.078 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.305 2.597 -3.748 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.324 4.307 -3.363 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.088 5.293 -2.510 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.399 5.169 -1.964 1.00 1.85 H new ATOM 0 HE3 MET A 62 -1.771 5.884 -3.550 1.00 1.85 H new ATOM 1003 N LYS A 63 2.549 4.862 -3.790 1.00 1.24 N ATOM 1004 CA LYS A 63 3.173 5.885 -2.961 1.00 1.40 C ATOM 1005 C LYS A 63 4.552 6.227 -3.514 1.00 1.44 C ATOM 1006 O LYS A 63 5.001 7.371 -3.451 1.00 1.58 O ATOM 1007 CB LYS A 63 3.318 5.397 -1.519 1.00 1.47 C ATOM 1008 CG LYS A 63 3.237 6.589 -0.563 1.00 1.72 C ATOM 1009 CD LYS A 63 1.827 7.183 -0.606 1.00 1.92 C ATOM 1010 CE LYS A 63 1.488 7.791 0.756 1.00 2.24 C ATOM 1011 NZ LYS A 63 1.018 6.717 1.677 1.00 2.73 N ATOM 0 H LYS A 63 2.462 3.947 -3.347 1.00 1.24 H new ATOM 0 HA LYS A 63 2.538 6.771 -2.974 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.532 4.678 -1.287 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.270 4.881 -1.393 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.479 6.272 0.452 1.00 1.72 H new ATOM 0 HG3 LYS A 63 3.970 7.345 -0.844 1.00 1.72 H new ATOM 0 HD2 LYS A 63 1.766 7.946 -1.382 1.00 1.92 H new ATOM 0 HD3 LYS A 63 1.103 6.410 -0.861 1.00 1.92 H new ATOM 0 HE2 LYS A 63 2.365 8.285 1.174 1.00 2.24 H new ATOM 0 HE3 LYS A 63 0.716 8.552 0.644 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 0.787 7.130 2.603 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 0.170 6.265 1.279 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 1.768 6.006 1.792 1.00 2.73 H new ATOM 1025 N TYR A 64 5.213 5.211 -4.066 1.00 1.34 N ATOM 1026 CA TYR A 64 6.540 5.392 -4.643 1.00 1.39 C ATOM 1027 C TYR A 64 6.475 6.374 -5.811 1.00 1.43 C ATOM 1028 O TYR A 64 7.232 7.343 -5.869 1.00 1.56 O ATOM 1029 CB TYR A 64 7.086 4.030 -5.119 1.00 1.30 C ATOM 1030 CG TYR A 64 8.386 4.201 -5.881 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.503 4.765 -5.254 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.463 3.794 -7.217 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.699 4.921 -5.967 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.656 3.948 -7.930 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.775 4.512 -7.305 1.00 1.48 C ATOM 1036 OH TYR A 64 11.953 4.666 -8.008 1.00 1.57 O ATOM 0 H TYR A 64 4.852 4.259 -4.125 1.00 1.34 H new ATOM 0 HA TYR A 64 7.209 5.799 -3.885 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.247 3.379 -4.260 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.349 3.541 -5.756 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.443 5.079 -4.223 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.599 3.360 -7.699 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.562 5.356 -5.485 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.714 3.632 -8.961 1.00 1.59 H new ATOM 0 HH TYR A 64 11.835 4.331 -8.921 1.00 1.57 H new ATOM 1046 N LEU A 65 5.567 6.110 -6.741 1.00 1.34 N ATOM 1047 CA LEU A 65 5.420 6.976 -7.904 1.00 1.41 C ATOM 1048 C LEU A 65 4.973 8.362 -7.477 1.00 1.53 C ATOM 1049 O LEU A 65 5.486 9.374 -7.955 1.00 1.67 O ATOM 1050 CB LEU A 65 4.402 6.392 -8.881 1.00 1.32 C ATOM 1051 CG LEU A 65 5.050 5.240 -9.646 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.998 4.540 -10.502 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.158 5.790 -10.544 1.00 1.41 C ATOM 0 H LEU A 65 4.929 5.315 -6.715 1.00 1.34 H new ATOM 0 HA LEU A 65 6.389 7.047 -8.399 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.523 6.039 -8.342 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.063 7.161 -9.575 1.00 1.32 H new ATOM 0 HG LEU A 65 5.474 4.525 -8.940 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.461 3.718 -11.048 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.208 4.150 -9.861 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.573 5.251 -11.210 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.623 4.970 -11.092 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.733 6.504 -11.250 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.909 6.289 -9.931 1.00 1.41 H new ATOM 1065 N ASP A 66 4.020 8.399 -6.557 1.00 1.50 N ATOM 1066 CA ASP A 66 3.516 9.671 -6.049 1.00 1.63 C ATOM 1067 C ASP A 66 4.655 10.456 -5.399 1.00 1.79 C ATOM 1068 O ASP A 66 4.691 11.686 -5.448 1.00 1.95 O ATOM 1069 CB ASP A 66 2.404 9.437 -5.015 1.00 1.59 C ATOM 1070 CG ASP A 66 1.034 9.638 -5.664 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.943 9.517 -6.876 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.093 9.910 -4.936 1.00 1.79 O ATOM 0 H ASP A 66 3.582 7.573 -6.149 1.00 1.50 H new ATOM 0 HA ASP A 66 3.107 10.239 -6.885 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.479 8.428 -4.610 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.524 10.125 -4.178 1.00 1.59 H new ATOM 1077 N GLN A 67 5.589 9.722 -4.795 1.00 1.77 N ATOM 1078 CA GLN A 67 6.733 10.343 -4.143 1.00 1.93 C ATOM 1079 C GLN A 67 7.916 10.494 -5.106 1.00 1.94 C ATOM 1080 O GLN A 67 9.045 10.736 -4.676 1.00 1.94 O ATOM 1081 CB GLN A 67 7.179 9.505 -2.943 1.00 1.99 C ATOM 1082 CG GLN A 67 7.720 10.427 -1.847 1.00 2.39 C ATOM 1083 CD GLN A 67 8.179 9.591 -0.658 1.00 2.65 C ATOM 1084 OE1 GLN A 67 9.373 9.505 -0.375 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.290 8.963 0.063 1.00 3.00 N ATOM 0 H GLN A 67 5.573 8.703 -4.746 1.00 1.77 H new ATOM 0 HA GLN A 67 6.419 11.333 -3.813 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.340 8.922 -2.561 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.948 8.795 -3.248 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.551 11.018 -2.232 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.948 11.130 -1.534 1.00 2.39 H new ATOM 0 HE21 GLN A 67 6.300 9.035 -0.172 1.00 3.00 H new ATOM 0 HE22 GLN A 67 7.585 8.401 0.861 1.00 3.00 H new