USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 489 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 Single : A 0 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 0 MET N :NH3+ -106:sc= 0.0987 (180deg=-0.00261) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.061) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.133 K(o=-0.13,f=-1.8!) USER MOD Single : A 12 GLN :FLIP amide:sc= 0.202 F(o=-0.49,f=0.2) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0308 USER MOD Single : A 15 LYS NZ :NH3+ 154:sc= -0.0827 (180deg=-0.578) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.121 X(o=-0.12,f=-0.12) USER MOD Single : A 29 LYS NZ :NH3+ -152:sc= -1.18 (180deg=-2.31) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -1.02 X(o=-1,f=-0.56) USER MOD Single : A 40 HIS :FLIP no HD1:sc=-0.00164 F(o=-0.91,f=-0.0016) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.6!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 5.955 -6.595 -8.821 1.00 0.00 N ATOM 2 CA MET A 0 5.405 -7.943 -8.522 1.00 0.00 C ATOM 3 C MET A 0 4.524 -7.917 -7.276 1.00 0.00 C ATOM 4 O MET A 0 4.648 -7.027 -6.435 1.00 0.00 O ATOM 5 CB MET A 0 6.573 -8.911 -8.321 1.00 0.00 C ATOM 6 CG MET A 0 7.341 -9.211 -9.599 1.00 0.00 C ATOM 7 SD MET A 0 8.926 -8.353 -9.677 1.00 0.00 S ATOM 8 CE MET A 0 10.063 -9.725 -9.499 1.00 0.00 C ATOM 0 H1 MET A 0 5.460 -6.192 -9.642 1.00 0.00 H new ATOM 0 H2 MET A 0 5.821 -5.975 -7.997 1.00 0.00 H new ATOM 0 H3 MET A 0 6.970 -6.673 -9.033 1.00 0.00 H new ATOM 0 HA MET A 0 4.784 -8.269 -9.356 1.00 0.00 H new ATOM 0 HB2 MET A 0 7.259 -8.492 -7.585 1.00 0.00 H new ATOM 0 HB3 MET A 0 6.193 -9.845 -7.907 1.00 0.00 H new ATOM 0 HG2 MET A 0 7.510 -10.285 -9.673 1.00 0.00 H new ATOM 0 HG3 MET A 0 6.735 -8.924 -10.458 1.00 0.00 H new ATOM 0 HE1 MET A 0 11.088 -9.354 -9.528 1.00 0.00 H new ATOM 0 HE2 MET A 0 9.884 -10.224 -8.547 1.00 0.00 H new ATOM 0 HE3 MET A 0 9.910 -10.432 -10.314 1.00 0.00 H new ATOM 20 N LYS A 1 3.636 -8.900 -7.166 1.00 0.00 N ATOM 21 CA LYS A 1 2.733 -8.992 -6.024 1.00 0.00 C ATOM 22 C LYS A 1 1.826 -7.768 -5.945 1.00 0.00 C ATOM 23 O LYS A 1 2.290 -6.653 -5.705 1.00 0.00 O ATOM 24 CB LYS A 1 3.532 -9.138 -4.726 1.00 0.00 C ATOM 25 CG LYS A 1 3.306 -10.466 -4.020 1.00 0.00 C ATOM 26 CD LYS A 1 4.523 -11.371 -4.125 1.00 0.00 C ATOM 27 CE LYS A 1 4.778 -12.116 -2.825 1.00 0.00 C ATOM 28 NZ LYS A 1 3.603 -12.933 -2.413 1.00 0.00 N ATOM 0 H LYS A 1 3.522 -9.644 -7.854 1.00 0.00 H new ATOM 0 HA LYS A 1 2.107 -9.874 -6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.594 -9.030 -4.948 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.263 -8.326 -4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.076 -10.286 -2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.441 -10.967 -4.455 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.376 -12.087 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.399 -10.776 -4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.647 -12.763 -2.942 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.017 -11.401 -2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.871 -13.553 -1.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.831 -12.304 -2.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.285 -13.513 -3.215 1.00 0.00 H new ATOM 42 N ALA A 2 0.530 -7.985 -6.146 1.00 0.00 N ATOM 43 CA ALA A 2 -0.444 -6.902 -6.095 1.00 0.00 C ATOM 44 C ALA A 2 -1.372 -7.058 -4.895 1.00 0.00 C ATOM 45 O ALA A 2 -1.670 -8.174 -4.471 1.00 0.00 O ATOM 46 CB ALA A 2 -1.248 -6.856 -7.386 1.00 0.00 C ATOM 0 H ALA A 2 0.130 -8.902 -6.346 1.00 0.00 H new ATOM 0 HA ALA A 2 0.096 -5.962 -5.984 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.972 -6.043 -7.335 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.575 -6.691 -8.228 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.773 -7.801 -7.521 1.00 0.00 H new ATOM 52 N ALA A 3 -1.826 -5.933 -4.351 1.00 0.00 N ATOM 53 CA ALA A 3 -2.719 -5.950 -3.199 1.00 0.00 C ATOM 54 C ALA A 3 -3.919 -5.035 -3.416 1.00 0.00 C ATOM 55 O ALA A 3 -3.814 -4.002 -4.077 1.00 0.00 O ATOM 56 CB ALA A 3 -1.966 -5.544 -1.941 1.00 0.00 C ATOM 0 H ALA A 3 -1.590 -5.000 -4.689 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.090 -6.968 -3.077 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.645 -5.561 -1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.147 -6.242 -1.766 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.565 -4.538 -2.065 1.00 0.00 H new ATOM 62 N ARG A 4 -5.059 -5.421 -2.851 1.00 0.00 N ATOM 63 CA ARG A 4 -6.280 -4.636 -2.979 1.00 0.00 C ATOM 64 C ARG A 4 -6.556 -3.852 -1.701 1.00 0.00 C ATOM 65 O ARG A 4 -6.508 -4.402 -0.601 1.00 0.00 O ATOM 66 CB ARG A 4 -7.468 -5.545 -3.299 1.00 0.00 C ATOM 67 CG ARG A 4 -8.742 -4.786 -3.631 1.00 0.00 C ATOM 68 CD ARG A 4 -9.794 -5.700 -4.237 1.00 0.00 C ATOM 69 NE ARG A 4 -9.404 -6.182 -5.560 1.00 0.00 N ATOM 70 CZ ARG A 4 -9.506 -5.459 -6.673 1.00 0.00 C ATOM 71 NH1 ARG A 4 -9.986 -4.223 -6.628 1.00 0.00 N ATOM 72 NH2 ARG A 4 -9.127 -5.974 -7.834 1.00 0.00 N ATOM 0 H ARG A 4 -5.162 -6.273 -2.300 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.143 -3.930 -3.798 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.207 -6.187 -4.141 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.655 -6.198 -2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.138 -4.324 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.515 -3.979 -4.328 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.960 -6.550 -3.576 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.740 -5.164 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.032 -7.129 -5.635 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.279 -3.822 -5.737 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.062 -3.674 -7.484 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.757 -6.924 -7.874 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.205 -5.420 -8.687 1.00 0.00 H new ATOM 86 N LEU A 5 -6.843 -2.564 -1.853 1.00 0.00 N ATOM 87 CA LEU A 5 -7.125 -1.702 -0.710 1.00 0.00 C ATOM 88 C LEU A 5 -8.317 -2.225 0.086 1.00 0.00 C ATOM 89 O LEU A 5 -8.952 -3.207 -0.299 1.00 0.00 O ATOM 90 CB LEU A 5 -7.392 -0.271 -1.182 1.00 0.00 C ATOM 91 CG LEU A 5 -6.218 0.697 -1.000 1.00 0.00 C ATOM 92 CD1 LEU A 5 -6.002 1.531 -2.255 1.00 0.00 C ATOM 93 CD2 LEU A 5 -6.451 1.596 0.207 1.00 0.00 C ATOM 0 H LEU A 5 -6.887 -2.093 -2.757 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.252 -1.704 -0.057 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.663 -0.296 -2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.254 0.120 -0.641 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.317 0.110 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.163 2.210 -2.101 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.786 0.873 -3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.902 2.108 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.608 2.277 0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.365 2.172 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.547 0.984 1.104 1.00 0.00 H new ATOM 105 N LYS A 6 -8.615 -1.562 1.200 1.00 0.00 N ATOM 106 CA LYS A 6 -9.731 -1.963 2.051 1.00 0.00 C ATOM 107 C LYS A 6 -10.058 -0.884 3.082 1.00 0.00 C ATOM 108 O LYS A 6 -11.224 -0.654 3.403 1.00 0.00 O ATOM 109 CB LYS A 6 -9.411 -3.283 2.756 1.00 0.00 C ATOM 110 CG LYS A 6 -10.295 -4.438 2.312 1.00 0.00 C ATOM 111 CD LYS A 6 -10.954 -5.127 3.496 1.00 0.00 C ATOM 112 CE LYS A 6 -10.984 -6.637 3.317 1.00 0.00 C ATOM 113 NZ LYS A 6 -12.292 -7.106 2.782 1.00 0.00 N ATOM 0 H LYS A 6 -8.101 -0.747 1.534 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.606 -2.099 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.369 -3.542 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.519 -3.146 3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.063 -4.069 1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.698 -5.161 1.756 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.414 -4.879 4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.971 -4.754 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.185 -6.938 2.639 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.789 -7.120 4.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.272 -8.140 2.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.052 -6.841 3.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.467 -6.665 1.857 1.00 0.00 H new ATOM 127 N PHE A 7 -9.025 -0.228 3.604 1.00 0.00 N ATOM 128 CA PHE A 7 -9.215 0.820 4.601 1.00 0.00 C ATOM 129 C PHE A 7 -8.503 2.104 4.188 1.00 0.00 C ATOM 130 O PHE A 7 -7.276 2.187 4.231 1.00 0.00 O ATOM 131 CB PHE A 7 -8.702 0.355 5.965 1.00 0.00 C ATOM 132 CG PHE A 7 -9.268 -0.967 6.399 1.00 0.00 C ATOM 133 CD1 PHE A 7 -10.465 -1.028 7.093 1.00 0.00 C ATOM 134 CD2 PHE A 7 -8.602 -2.148 6.113 1.00 0.00 C ATOM 135 CE1 PHE A 7 -10.989 -2.242 7.493 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.121 -3.365 6.510 1.00 0.00 C ATOM 137 CZ PHE A 7 -10.316 -3.413 7.201 1.00 0.00 C ATOM 0 H PHE A 7 -8.052 -0.403 3.354 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.283 1.027 4.673 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.615 0.282 5.930 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.947 1.109 6.713 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -10.995 -0.116 7.324 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.667 -2.117 5.574 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -11.924 -2.276 8.033 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -8.593 -4.279 6.280 1.00 0.00 H new ATOM 0 HZ PHE A 7 -10.723 -4.364 7.512 1.00 0.00 H new ATOM 147 N ASP A 8 -9.284 3.106 3.791 1.00 0.00 N ATOM 148 CA ASP A 8 -8.731 4.390 3.373 1.00 0.00 C ATOM 149 C ASP A 8 -7.827 4.974 4.456 1.00 0.00 C ATOM 150 O ASP A 8 -8.224 5.084 5.616 1.00 0.00 O ATOM 151 CB ASP A 8 -9.859 5.372 3.052 1.00 0.00 C ATOM 152 CG ASP A 8 -9.363 6.609 2.328 1.00 0.00 C ATOM 153 OD1 ASP A 8 -8.292 6.534 1.690 1.00 0.00 O ATOM 154 OD2 ASP A 8 -10.046 7.652 2.400 1.00 0.00 O ATOM 0 H ASP A 8 -10.302 3.053 3.750 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.133 4.225 2.477 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.608 4.872 2.439 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.352 5.670 3.978 1.00 0.00 H new ATOM 159 N PHE A 9 -6.611 5.346 4.069 1.00 0.00 N ATOM 160 CA PHE A 9 -5.652 5.917 5.008 1.00 0.00 C ATOM 161 C PHE A 9 -5.141 7.266 4.513 1.00 0.00 C ATOM 162 O PHE A 9 -4.889 7.447 3.322 1.00 0.00 O ATOM 163 CB PHE A 9 -4.478 4.959 5.215 1.00 0.00 C ATOM 164 CG PHE A 9 -3.802 5.117 6.547 1.00 0.00 C ATOM 165 CD1 PHE A 9 -4.501 4.903 7.723 1.00 0.00 C ATOM 166 CD2 PHE A 9 -2.467 5.481 6.621 1.00 0.00 C ATOM 167 CE1 PHE A 9 -3.882 5.049 8.950 1.00 0.00 C ATOM 168 CE2 PHE A 9 -1.842 5.628 7.845 1.00 0.00 C ATOM 169 CZ PHE A 9 -2.551 5.412 9.011 1.00 0.00 C ATOM 0 H PHE A 9 -6.267 5.262 3.113 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.161 6.069 5.960 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.835 3.934 5.117 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.746 5.119 4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.542 4.619 7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.909 5.652 5.712 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.438 4.879 9.860 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.801 5.911 7.890 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.065 5.527 9.969 1.00 0.00 H new ATOM 179 N GLN A 10 -4.989 8.210 5.437 1.00 0.00 N ATOM 180 CA GLN A 10 -4.506 9.543 5.097 1.00 0.00 C ATOM 181 C GLN A 10 -3.032 9.695 5.459 1.00 0.00 C ATOM 182 O GLN A 10 -2.661 9.626 6.631 1.00 0.00 O ATOM 183 CB GLN A 10 -5.334 10.608 5.819 1.00 0.00 C ATOM 184 CG GLN A 10 -5.578 11.857 4.988 1.00 0.00 C ATOM 185 CD GLN A 10 -5.848 13.080 5.841 1.00 0.00 C ATOM 186 OE1 GLN A 10 -5.399 13.166 6.984 1.00 0.00 O ATOM 187 NE2 GLN A 10 -6.587 14.036 5.289 1.00 0.00 N ATOM 0 H GLN A 10 -5.194 8.076 6.427 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.613 9.678 4.021 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.294 10.178 6.104 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.825 10.889 6.741 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.710 12.044 4.356 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.425 11.687 4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.939 13.924 4.338 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.802 14.882 5.816 1.00 0.00 H new ATOM 196 N ALA A 11 -2.197 9.900 4.446 1.00 0.00 N ATOM 197 CA ALA A 11 -0.763 10.059 4.659 1.00 0.00 C ATOM 198 C ALA A 11 -0.465 11.297 5.497 1.00 0.00 C ATOM 199 O ALA A 11 -0.436 12.415 4.982 1.00 0.00 O ATOM 200 CB ALA A 11 -0.036 10.136 3.326 1.00 0.00 C ATOM 0 H ALA A 11 -2.488 9.960 3.470 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.405 9.187 5.206 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.033 10.255 3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.212 9.220 2.762 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.407 10.989 2.758 1.00 0.00 H new ATOM 206 N GLN A 12 -0.241 11.089 6.789 1.00 0.00 N ATOM 207 CA GLN A 12 0.057 12.186 7.700 1.00 0.00 C ATOM 208 C GLN A 12 1.390 12.839 7.348 1.00 0.00 C ATOM 209 O GLN A 12 1.537 14.058 7.434 1.00 0.00 O ATOM 210 CB GLN A 12 0.091 11.682 9.145 1.00 0.00 C ATOM 211 CG GLN A 12 0.776 10.334 9.313 1.00 0.00 C ATOM 212 CD GLN A 12 -0.206 9.211 9.583 1.00 0.00 C ATOM 213 OE1 GLN A 12 -1.102 9.425 10.540 1.00 0.00 O flip ATOM 214 NE2 GLN A 12 -0.160 8.162 8.939 1.00 0.00 N flip ATOM 0 H GLN A 12 -0.260 10.169 7.229 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.731 12.932 7.600 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.604 12.418 9.764 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.931 11.608 9.518 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.345 10.105 8.412 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.490 10.393 10.135 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.545 8.040 8.212 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.827 7.415 9.132 1.00 0.00 H new ATOM 223 N SER A 13 2.358 12.019 6.952 1.00 0.00 N ATOM 224 CA SER A 13 3.679 12.516 6.587 1.00 0.00 C ATOM 225 C SER A 13 3.855 12.537 5.070 1.00 0.00 C ATOM 226 O SER A 13 3.295 11.700 4.361 1.00 0.00 O ATOM 227 CB SER A 13 4.766 11.650 7.225 1.00 0.00 C ATOM 228 OG SER A 13 4.457 10.272 7.105 1.00 0.00 O ATOM 0 H SER A 13 2.252 11.007 6.876 1.00 0.00 H new ATOM 0 HA SER A 13 3.770 13.536 6.959 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.724 11.854 6.748 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.872 11.912 8.278 1.00 0.00 H new ATOM 0 HG SER A 13 5.168 9.740 7.519 1.00 0.00 H new ATOM 234 N PRO A 14 4.640 13.497 4.549 1.00 0.00 N ATOM 235 CA PRO A 14 4.886 13.619 3.108 1.00 0.00 C ATOM 236 C PRO A 14 5.438 12.332 2.505 1.00 0.00 C ATOM 237 O PRO A 14 5.234 12.051 1.324 1.00 0.00 O ATOM 238 CB PRO A 14 5.925 14.740 3.012 1.00 0.00 C ATOM 239 CG PRO A 14 5.762 15.523 4.268 1.00 0.00 C ATOM 240 CD PRO A 14 5.347 14.535 5.321 1.00 0.00 C ATOM 0 HA PRO A 14 3.968 13.824 2.557 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.934 14.337 2.926 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.754 15.362 2.134 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.693 16.018 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.010 16.303 4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 14 6.207 14.127 5.851 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.699 14.992 6.069 1.00 0.00 H new ATOM 248 N LYS A 15 6.139 11.554 3.324 1.00 0.00 N ATOM 249 CA LYS A 15 6.722 10.297 2.871 1.00 0.00 C ATOM 250 C LYS A 15 5.654 9.214 2.738 1.00 0.00 C ATOM 251 O LYS A 15 5.798 8.284 1.945 1.00 0.00 O ATOM 252 CB LYS A 15 7.813 9.839 3.841 1.00 0.00 C ATOM 253 CG LYS A 15 9.207 10.297 3.447 1.00 0.00 C ATOM 254 CD LYS A 15 10.281 9.505 4.175 1.00 0.00 C ATOM 255 CE LYS A 15 10.668 8.253 3.404 1.00 0.00 C ATOM 256 NZ LYS A 15 11.307 8.579 2.099 1.00 0.00 N ATOM 0 H LYS A 15 6.317 11.772 4.304 1.00 0.00 H new ATOM 0 HA LYS A 15 7.164 10.465 1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.584 10.216 4.838 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.800 8.751 3.902 1.00 0.00 H new ATOM 0 HG2 LYS A 15 9.337 10.184 2.371 1.00 0.00 H new ATOM 0 HG3 LYS A 15 9.320 11.357 3.673 1.00 0.00 H new ATOM 0 HD2 LYS A 15 11.161 10.131 4.320 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.921 9.227 5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 15 11.353 7.655 4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.780 7.644 3.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 11.931 7.798 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 10.571 8.716 1.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 11.865 9.451 2.194 1.00 0.00 H new ATOM 270 N GLU A 16 4.585 9.340 3.517 1.00 0.00 N ATOM 271 CA GLU A 16 3.497 8.370 3.482 1.00 0.00 C ATOM 272 C GLU A 16 2.724 8.468 2.170 1.00 0.00 C ATOM 273 O GLU A 16 2.997 9.337 1.342 1.00 0.00 O ATOM 274 CB GLU A 16 2.552 8.587 4.666 1.00 0.00 C ATOM 275 CG GLU A 16 2.843 7.678 5.849 1.00 0.00 C ATOM 276 CD GLU A 16 1.740 6.666 6.093 1.00 0.00 C ATOM 277 OE1 GLU A 16 0.555 7.053 6.027 1.00 0.00 O ATOM 278 OE2 GLU A 16 2.063 5.487 6.351 1.00 0.00 O ATOM 0 H GLU A 16 4.449 10.103 4.180 1.00 0.00 H new ATOM 0 HA GLU A 16 3.930 7.372 3.553 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.621 9.625 4.990 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.526 8.424 4.336 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.782 7.152 5.676 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.978 8.285 6.744 1.00 0.00 H new ATOM 285 N LEU A 17 1.760 7.571 1.986 1.00 0.00 N ATOM 286 CA LEU A 17 0.952 7.559 0.772 1.00 0.00 C ATOM 287 C LEU A 17 -0.535 7.472 1.100 1.00 0.00 C ATOM 288 O LEU A 17 -0.948 6.689 1.954 1.00 0.00 O ATOM 289 CB LEU A 17 1.354 6.383 -0.121 1.00 0.00 C ATOM 290 CG LEU A 17 1.322 6.669 -1.624 1.00 0.00 C ATOM 291 CD1 LEU A 17 -0.112 6.836 -2.104 1.00 0.00 C ATOM 292 CD2 LEU A 17 2.145 7.908 -1.953 1.00 0.00 C ATOM 0 H LEU A 17 1.520 6.845 2.661 1.00 0.00 H new ATOM 0 HA LEU A 17 1.133 8.494 0.241 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.361 6.067 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.690 5.545 0.088 1.00 0.00 H new ATOM 0 HG LEU A 17 1.763 5.819 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.116 7.039 -3.175 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.671 5.921 -1.906 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.578 7.668 -1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.109 8.094 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.736 8.768 -1.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.179 7.750 -1.646 1.00 0.00 H new ATOM 304 N THR A 18 -1.335 8.278 0.408 1.00 0.00 N ATOM 305 CA THR A 18 -2.777 8.287 0.618 1.00 0.00 C ATOM 306 C THR A 18 -3.466 7.352 -0.370 1.00 0.00 C ATOM 307 O THR A 18 -3.320 7.499 -1.583 1.00 0.00 O ATOM 308 CB THR A 18 -3.329 9.706 0.468 1.00 0.00 C ATOM 309 OG1 THR A 18 -2.693 10.589 1.374 1.00 0.00 O ATOM 310 CG2 THR A 18 -4.820 9.797 0.708 1.00 0.00 C ATOM 0 H THR A 18 -1.008 8.933 -0.303 1.00 0.00 H new ATOM 0 HA THR A 18 -2.978 7.937 1.630 1.00 0.00 H new ATOM 0 HB THR A 18 -3.127 9.987 -0.566 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.058 11.492 1.262 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.146 10.830 0.586 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.343 9.164 -0.009 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.047 9.462 1.720 1.00 0.00 H new ATOM 318 N LEU A 19 -4.213 6.387 0.155 1.00 0.00 N ATOM 319 CA LEU A 19 -4.916 5.426 -0.685 1.00 0.00 C ATOM 320 C LEU A 19 -6.301 5.117 -0.126 1.00 0.00 C ATOM 321 O LEU A 19 -6.473 4.962 1.083 1.00 0.00 O ATOM 322 CB LEU A 19 -4.101 4.137 -0.806 1.00 0.00 C ATOM 323 CG LEU A 19 -3.528 3.605 0.509 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.158 2.136 0.374 1.00 0.00 C ATOM 325 CD2 LEU A 19 -2.317 4.424 0.933 1.00 0.00 C ATOM 0 H LEU A 19 -4.347 6.250 1.157 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.039 5.868 -1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.733 3.366 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.278 4.310 -1.499 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.293 3.697 1.280 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.752 1.775 1.319 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.046 1.559 0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.410 2.020 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.922 4.032 1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.549 4.363 0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.611 5.464 1.071 1.00 0.00 H new ATOM 337 N GLN A 20 -7.287 5.029 -1.015 1.00 0.00 N ATOM 338 CA GLN A 20 -8.659 4.738 -0.613 1.00 0.00 C ATOM 339 C GLN A 20 -9.122 3.399 -1.178 1.00 0.00 C ATOM 340 O GLN A 20 -8.497 2.845 -2.082 1.00 0.00 O ATOM 341 CB GLN A 20 -9.596 5.853 -1.080 1.00 0.00 C ATOM 342 CG GLN A 20 -10.978 5.789 -0.450 1.00 0.00 C ATOM 343 CD GLN A 20 -11.765 7.072 -0.635 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.254 7.659 0.330 1.00 0.00 O ATOM 345 NE2 GLN A 20 -11.891 7.514 -1.881 1.00 0.00 N ATOM 0 H GLN A 20 -7.161 5.155 -2.019 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.687 4.680 0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.144 6.817 -0.848 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.697 5.801 -2.164 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.534 4.960 -0.887 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.878 5.579 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.469 6.995 -2.651 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.410 8.372 -2.068 1.00 0.00 H new ATOM 354 N LYS A 21 -10.221 2.882 -0.637 1.00 0.00 N ATOM 355 CA LYS A 21 -10.770 1.606 -1.084 1.00 0.00 C ATOM 356 C LYS A 21 -11.077 1.630 -2.579 1.00 0.00 C ATOM 357 O LYS A 21 -11.435 2.669 -3.133 1.00 0.00 O ATOM 358 CB LYS A 21 -12.039 1.271 -0.296 1.00 0.00 C ATOM 359 CG LYS A 21 -12.013 -0.111 0.336 1.00 0.00 C ATOM 360 CD LYS A 21 -13.388 -0.758 0.319 1.00 0.00 C ATOM 361 CE LYS A 21 -13.606 -1.574 -0.946 1.00 0.00 C ATOM 362 NZ LYS A 21 -14.580 -0.924 -1.866 1.00 0.00 N ATOM 0 H LYS A 21 -10.750 3.328 0.113 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.020 0.836 -0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.179 2.017 0.486 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.900 1.341 -0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.305 -0.744 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.658 -0.035 1.364 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.499 -1.402 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.155 0.013 0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.654 -1.707 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.966 -2.568 -0.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.700 -1.512 -2.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.496 -0.820 -1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.225 0.014 -2.141 1.00 0.00 H new ATOM 376 N GLY A 22 -10.939 0.475 -3.224 1.00 0.00 N ATOM 377 CA GLY A 22 -11.210 0.382 -4.646 1.00 0.00 C ATOM 378 C GLY A 22 -9.984 0.648 -5.502 1.00 0.00 C ATOM 379 O GLY A 22 -10.022 0.466 -6.719 1.00 0.00 O ATOM 0 H GLY A 22 -10.644 -0.398 -2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.596 -0.612 -4.873 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.992 1.095 -4.909 1.00 0.00 H new ATOM 383 N ASP A 23 -8.896 1.082 -4.871 1.00 0.00 N ATOM 384 CA ASP A 23 -7.663 1.373 -5.594 1.00 0.00 C ATOM 385 C ASP A 23 -6.686 0.204 -5.510 1.00 0.00 C ATOM 386 O ASP A 23 -6.664 -0.532 -4.524 1.00 0.00 O ATOM 387 CB ASP A 23 -7.010 2.640 -5.039 1.00 0.00 C ATOM 388 CG ASP A 23 -7.367 3.875 -5.843 1.00 0.00 C ATOM 389 OD1 ASP A 23 -6.934 3.967 -7.011 1.00 0.00 O ATOM 390 OD2 ASP A 23 -8.079 4.749 -5.305 1.00 0.00 O ATOM 0 H ASP A 23 -8.844 1.239 -3.865 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.918 1.531 -6.642 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -7.320 2.782 -4.004 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.927 2.514 -5.033 1.00 0.00 H new ATOM 395 N ILE A 24 -5.877 0.042 -6.553 1.00 0.00 N ATOM 396 CA ILE A 24 -4.893 -1.033 -6.600 1.00 0.00 C ATOM 397 C ILE A 24 -3.475 -0.472 -6.603 1.00 0.00 C ATOM 398 O ILE A 24 -3.136 0.377 -7.428 1.00 0.00 O ATOM 399 CB ILE A 24 -5.087 -1.919 -7.845 1.00 0.00 C ATOM 400 CG1 ILE A 24 -6.551 -2.341 -7.975 1.00 0.00 C ATOM 401 CG2 ILE A 24 -4.182 -3.141 -7.772 1.00 0.00 C ATOM 402 CD1 ILE A 24 -7.036 -3.204 -6.830 1.00 0.00 C ATOM 0 H ILE A 24 -5.884 0.643 -7.377 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.041 -1.641 -5.707 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.815 -1.342 -8.729 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -7.174 -1.449 -8.036 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.682 -2.885 -8.910 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.331 -3.757 -8.659 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.141 -2.821 -7.723 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.425 -3.721 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -8.082 -3.465 -6.989 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.438 -4.114 -6.782 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.938 -2.655 -5.894 1.00 0.00 H new ATOM 414 N VAL A 25 -2.650 -0.947 -5.675 1.00 0.00 N ATOM 415 CA VAL A 25 -1.270 -0.487 -5.574 1.00 0.00 C ATOM 416 C VAL A 25 -0.293 -1.657 -5.602 1.00 0.00 C ATOM 417 O VAL A 25 -0.670 -2.801 -5.344 1.00 0.00 O ATOM 418 CB VAL A 25 -1.043 0.324 -4.285 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.838 1.620 -4.320 1.00 0.00 C ATOM 420 CG2 VAL A 25 -1.412 -0.503 -3.063 1.00 0.00 C ATOM 0 H VAL A 25 -2.913 -1.649 -4.983 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.088 0.153 -6.437 1.00 0.00 H new ATOM 0 HB VAL A 25 0.015 0.577 -4.219 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.664 2.179 -3.400 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.520 2.219 -5.174 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.900 1.393 -4.411 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.245 0.086 -2.161 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.462 -0.789 -3.121 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.793 -1.400 -3.030 1.00 0.00 H new ATOM 430 N TYR A 26 0.964 -1.362 -5.916 1.00 0.00 N ATOM 431 CA TYR A 26 1.999 -2.388 -5.977 1.00 0.00 C ATOM 432 C TYR A 26 2.977 -2.240 -4.817 1.00 0.00 C ATOM 433 O TYR A 26 3.480 -1.148 -4.551 1.00 0.00 O ATOM 434 CB TYR A 26 2.751 -2.306 -7.306 1.00 0.00 C ATOM 435 CG TYR A 26 1.849 -2.375 -8.518 1.00 0.00 C ATOM 436 CD1 TYR A 26 1.523 -3.596 -9.095 1.00 0.00 C ATOM 437 CD2 TYR A 26 1.325 -1.220 -9.084 1.00 0.00 C ATOM 438 CE1 TYR A 26 0.699 -3.664 -10.202 1.00 0.00 C ATOM 439 CE2 TYR A 26 0.500 -1.280 -10.191 1.00 0.00 C ATOM 440 CZ TYR A 26 0.190 -2.503 -10.746 1.00 0.00 C ATOM 441 OH TYR A 26 -0.631 -2.567 -11.849 1.00 0.00 O ATOM 0 H TYR A 26 1.291 -0.420 -6.132 1.00 0.00 H new ATOM 0 HA TYR A 26 1.516 -3.362 -5.901 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.316 -1.375 -7.337 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.474 -3.120 -7.355 1.00 0.00 H new ATOM 0 HD1 TYR A 26 1.920 -4.507 -8.671 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.566 -0.260 -8.652 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.455 -4.621 -10.639 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.100 -0.373 -10.619 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.904 -1.662 -12.106 1.00 0.00 H new ATOM 451 N ILE A 27 3.238 -3.344 -4.127 1.00 0.00 N ATOM 452 CA ILE A 27 4.151 -3.337 -2.990 1.00 0.00 C ATOM 453 C ILE A 27 5.605 -3.419 -3.444 1.00 0.00 C ATOM 454 O ILE A 27 5.943 -4.188 -4.343 1.00 0.00 O ATOM 455 CB ILE A 27 3.860 -4.506 -2.026 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.350 -4.720 -1.872 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.504 -4.247 -0.672 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.573 -3.443 -1.630 1.00 0.00 C ATOM 0 H ILE A 27 2.830 -4.256 -4.335 1.00 0.00 H new ATOM 0 HA ILE A 27 3.991 -2.394 -2.467 1.00 0.00 H new ATOM 0 HB ILE A 27 4.290 -5.415 -2.447 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.967 -5.202 -2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.172 -5.405 -1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.290 -5.080 -0.002 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.582 -4.148 -0.795 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.101 -3.327 -0.247 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.513 -3.675 -1.532 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.927 -2.970 -0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.719 -2.764 -2.470 1.00 0.00 H new ATOM 470 N HIS A 28 6.460 -2.623 -2.810 1.00 0.00 N ATOM 471 CA HIS A 28 7.881 -2.607 -3.141 1.00 0.00 C ATOM 472 C HIS A 28 8.682 -3.385 -2.101 1.00 0.00 C ATOM 473 O HIS A 28 9.575 -4.161 -2.444 1.00 0.00 O ATOM 474 CB HIS A 28 8.391 -1.167 -3.231 1.00 0.00 C ATOM 475 CG HIS A 28 9.056 -0.848 -4.533 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.333 -1.264 -4.849 1.00 0.00 N ATOM 477 CD2 HIS A 28 8.614 -0.151 -5.607 1.00 0.00 C ATOM 478 CE1 HIS A 28 10.647 -0.835 -6.059 1.00 0.00 C ATOM 479 NE2 HIS A 28 9.621 -0.159 -6.540 1.00 0.00 N ATOM 0 H HIS A 28 6.194 -1.980 -2.064 1.00 0.00 H new ATOM 0 HA HIS A 28 8.013 -3.087 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 28 7.554 -0.484 -3.083 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.096 -0.989 -2.419 1.00 0.00 H new ATOM 0 HD2 HIS A 28 7.649 0.323 -5.710 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.584 -1.008 -6.568 1.00 0.00 H new ATOM 0 HE2 HIS A 28 9.582 0.286 -7.457 1.00 0.00 H new ATOM 488 N LYS A 29 8.348 -3.181 -0.830 1.00 0.00 N ATOM 489 CA LYS A 29 9.026 -3.872 0.261 1.00 0.00 C ATOM 490 C LYS A 29 8.025 -4.256 1.341 1.00 0.00 C ATOM 491 O LYS A 29 7.032 -3.561 1.554 1.00 0.00 O ATOM 492 CB LYS A 29 10.135 -2.999 0.853 1.00 0.00 C ATOM 493 CG LYS A 29 9.625 -1.721 1.497 1.00 0.00 C ATOM 494 CD LYS A 29 10.139 -1.562 2.919 1.00 0.00 C ATOM 495 CE LYS A 29 9.433 -0.424 3.639 1.00 0.00 C ATOM 496 NZ LYS A 29 10.168 0.000 4.863 1.00 0.00 N ATOM 0 H LYS A 29 7.611 -2.542 -0.531 1.00 0.00 H new ATOM 0 HA LYS A 29 9.482 -4.778 -0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.683 -3.577 1.597 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.843 -2.741 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.936 -0.864 0.900 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.535 -1.727 1.503 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.988 -2.491 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.212 -1.373 2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.332 0.426 2.964 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.425 -0.737 3.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.496 0.393 5.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.652 -0.821 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.870 0.725 4.613 1.00 0.00 H new ATOM 510 N GLU A 30 8.280 -5.372 2.013 1.00 0.00 N ATOM 511 CA GLU A 30 7.383 -5.846 3.058 1.00 0.00 C ATOM 512 C GLU A 30 8.042 -5.826 4.421 1.00 0.00 C ATOM 513 O GLU A 30 8.813 -6.720 4.769 1.00 0.00 O ATOM 514 CB GLU A 30 6.894 -7.256 2.734 1.00 0.00 C ATOM 515 CG GLU A 30 5.443 -7.499 3.115 1.00 0.00 C ATOM 516 CD GLU A 30 4.948 -8.866 2.686 1.00 0.00 C ATOM 517 OE1 GLU A 30 5.339 -9.866 3.324 1.00 0.00 O ATOM 518 OE2 GLU A 30 4.170 -8.937 1.711 1.00 0.00 O ATOM 0 H GLU A 30 9.096 -5.963 1.854 1.00 0.00 H new ATOM 0 HA GLU A 30 6.532 -5.165 3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.016 -7.437 1.666 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.523 -7.978 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.333 -7.400 4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.818 -6.731 2.659 1.00 0.00 H new ATOM 525 N VAL A 31 7.698 -4.815 5.205 1.00 0.00 N ATOM 526 CA VAL A 31 8.221 -4.698 6.550 1.00 0.00 C ATOM 527 C VAL A 31 7.318 -5.463 7.496 1.00 0.00 C ATOM 528 O VAL A 31 6.251 -4.989 7.887 1.00 0.00 O ATOM 529 CB VAL A 31 8.325 -3.244 7.036 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.458 -3.102 8.041 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.516 -2.280 5.874 1.00 0.00 C ATOM 0 H VAL A 31 7.060 -4.068 4.930 1.00 0.00 H new ATOM 0 HA VAL A 31 9.231 -5.107 6.537 1.00 0.00 H new ATOM 0 HB VAL A 31 7.386 -2.987 7.526 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.519 -2.067 8.376 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.269 -3.750 8.897 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.399 -3.388 7.571 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.586 -1.261 6.254 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.432 -2.531 5.340 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.667 -2.356 5.195 1.00 0.00 H new ATOM 541 N ASP A 32 7.750 -6.655 7.836 1.00 0.00 N ATOM 542 CA ASP A 32 6.987 -7.528 8.720 1.00 0.00 C ATOM 543 C ASP A 32 6.795 -6.886 10.090 1.00 0.00 C ATOM 544 O ASP A 32 5.921 -7.294 10.855 1.00 0.00 O ATOM 545 CB ASP A 32 7.691 -8.877 8.870 1.00 0.00 C ATOM 546 CG ASP A 32 9.156 -8.728 9.229 1.00 0.00 C ATOM 547 OD1 ASP A 32 9.450 -8.375 10.391 1.00 0.00 O ATOM 548 OD2 ASP A 32 10.010 -8.963 8.348 1.00 0.00 O ATOM 0 H ASP A 32 8.633 -7.052 7.514 1.00 0.00 H new ATOM 0 HA ASP A 32 6.005 -7.685 8.274 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.189 -9.462 9.640 1.00 0.00 H new ATOM 0 HB3 ASP A 32 7.603 -9.435 7.938 1.00 0.00 H new ATOM 553 N LYS A 33 7.595 -5.867 10.392 1.00 0.00 N ATOM 554 CA LYS A 33 7.477 -5.169 11.663 1.00 0.00 C ATOM 555 C LYS A 33 6.096 -4.531 11.775 1.00 0.00 C ATOM 556 O LYS A 33 5.382 -4.741 12.756 1.00 0.00 O ATOM 557 CB LYS A 33 8.566 -4.101 11.792 1.00 0.00 C ATOM 558 CG LYS A 33 9.730 -4.523 12.674 1.00 0.00 C ATOM 559 CD LYS A 33 10.918 -4.994 11.847 1.00 0.00 C ATOM 560 CE LYS A 33 12.138 -4.115 12.070 1.00 0.00 C ATOM 561 NZ LYS A 33 13.395 -4.912 12.118 1.00 0.00 N ATOM 0 H LYS A 33 8.326 -5.510 9.777 1.00 0.00 H new ATOM 0 HA LYS A 33 7.605 -5.888 12.472 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.943 -3.857 10.799 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.125 -3.191 12.198 1.00 0.00 H new ATOM 0 HG2 LYS A 33 10.033 -3.686 13.303 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.410 -5.323 13.341 1.00 0.00 H new ATOM 0 HD2 LYS A 33 11.158 -6.024 12.108 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.652 -4.987 10.790 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.206 -3.378 11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.022 -3.563 13.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 14.204 -4.276 12.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 13.341 -5.598 12.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 13.519 -5.419 11.218 1.00 0.00 H new ATOM 575 N ASN A 34 5.724 -3.759 10.752 1.00 0.00 N ATOM 576 CA ASN A 34 4.420 -3.094 10.716 1.00 0.00 C ATOM 577 C ASN A 34 4.367 -2.026 9.621 1.00 0.00 C ATOM 578 O ASN A 34 3.740 -0.981 9.797 1.00 0.00 O ATOM 579 CB ASN A 34 4.103 -2.458 12.077 1.00 0.00 C ATOM 580 CG ASN A 34 2.959 -3.154 12.787 1.00 0.00 C ATOM 581 OD1 ASN A 34 1.821 -3.138 12.319 1.00 0.00 O ATOM 582 ND2 ASN A 34 3.256 -3.770 13.926 1.00 0.00 N ATOM 0 H ASN A 34 6.309 -3.579 9.936 1.00 0.00 H new ATOM 0 HA ASN A 34 3.671 -3.853 10.490 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.992 -2.492 12.707 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.853 -1.407 11.934 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.527 -4.255 14.449 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.213 -3.758 14.278 1.00 0.00 H new ATOM 589 N TRP A 35 5.027 -2.281 8.491 1.00 0.00 N ATOM 590 CA TRP A 35 5.038 -1.320 7.394 1.00 0.00 C ATOM 591 C TRP A 35 5.388 -1.983 6.059 1.00 0.00 C ATOM 592 O TRP A 35 5.789 -3.146 6.013 1.00 0.00 O ATOM 593 CB TRP A 35 6.037 -0.204 7.699 1.00 0.00 C ATOM 594 CG TRP A 35 5.400 1.145 7.840 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.604 1.776 6.928 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.506 2.029 8.961 1.00 0.00 C ATOM 597 NE1 TRP A 35 4.209 2.999 7.413 1.00 0.00 N ATOM 598 CE2 TRP A 35 4.749 3.177 8.660 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.166 1.961 10.191 1.00 0.00 C ATOM 600 CZ2 TRP A 35 4.636 4.248 9.544 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.053 3.024 11.068 1.00 0.00 C ATOM 602 CH2 TRP A 35 5.292 4.154 10.741 1.00 0.00 C ATOM 0 H TRP A 35 5.555 -3.136 8.314 1.00 0.00 H new ATOM 0 HA TRP A 35 4.034 -0.905 7.302 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.568 -0.444 8.620 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.780 -0.165 6.903 1.00 0.00 H new ATOM 0 HD1 TRP A 35 4.325 1.373 5.966 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.611 3.666 6.925 1.00 0.00 H new ATOM 0 HE3 TRP A 35 6.754 1.093 10.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.052 5.121 9.293 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 6.560 2.983 12.021 1.00 0.00 H new ATOM 0 HH2 TRP A 35 5.222 4.967 11.448 1.00 0.00 H new ATOM 613 N LEU A 36 5.233 -1.220 4.978 1.00 0.00 N ATOM 614 CA LEU A 36 5.527 -1.697 3.631 1.00 0.00 C ATOM 615 C LEU A 36 5.728 -0.502 2.698 1.00 0.00 C ATOM 616 O LEU A 36 5.645 0.646 3.131 1.00 0.00 O ATOM 617 CB LEU A 36 4.381 -2.565 3.120 1.00 0.00 C ATOM 618 CG LEU A 36 3.107 -1.790 2.786 1.00 0.00 C ATOM 619 CD1 LEU A 36 2.879 -1.759 1.286 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.906 -2.388 3.503 1.00 0.00 C ATOM 0 H LEU A 36 4.901 -0.256 5.013 1.00 0.00 H new ATOM 0 HA LEU A 36 6.438 -2.295 3.655 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.713 -3.097 2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.148 -3.318 3.872 1.00 0.00 H new ATOM 0 HG LEU A 36 3.231 -0.764 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.967 -1.203 1.068 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.725 -1.274 0.799 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.781 -2.778 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.011 -1.820 3.250 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.777 -3.425 3.194 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.068 -2.348 4.580 1.00 0.00 H new ATOM 632 N GLU A 37 5.976 -0.766 1.420 1.00 0.00 N ATOM 633 CA GLU A 37 6.169 0.311 0.452 1.00 0.00 C ATOM 634 C GLU A 37 4.942 0.470 -0.439 1.00 0.00 C ATOM 635 O GLU A 37 4.455 -0.498 -1.022 1.00 0.00 O ATOM 636 CB GLU A 37 7.405 0.054 -0.410 1.00 0.00 C ATOM 637 CG GLU A 37 7.872 1.278 -1.182 1.00 0.00 C ATOM 638 CD GLU A 37 9.381 1.340 -1.317 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.057 1.624 -0.306 1.00 0.00 O ATOM 640 OE2 GLU A 37 9.887 1.105 -2.435 1.00 0.00 O ATOM 0 H GLU A 37 6.048 -1.706 1.031 1.00 0.00 H new ATOM 0 HA GLU A 37 6.317 1.234 1.012 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.217 -0.295 0.228 1.00 0.00 H new ATOM 0 HB3 GLU A 37 7.186 -0.748 -1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 37 7.422 1.271 -2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.518 2.178 -0.678 1.00 0.00 H new ATOM 647 N GLY A 38 4.450 1.700 -0.540 1.00 0.00 N ATOM 648 CA GLY A 38 3.286 1.967 -1.363 1.00 0.00 C ATOM 649 C GLY A 38 3.577 2.970 -2.460 1.00 0.00 C ATOM 650 O GLY A 38 3.876 4.132 -2.187 1.00 0.00 O ATOM 0 H GLY A 38 4.837 2.517 -0.067 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.937 1.035 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.478 2.342 -0.735 1.00 0.00 H new ATOM 654 N GLU A 39 3.494 2.520 -3.706 1.00 0.00 N ATOM 655 CA GLU A 39 3.757 3.385 -4.848 1.00 0.00 C ATOM 656 C GLU A 39 2.521 3.496 -5.737 1.00 0.00 C ATOM 657 O GLU A 39 1.778 2.528 -5.904 1.00 0.00 O ATOM 658 CB GLU A 39 4.936 2.829 -5.646 1.00 0.00 C ATOM 659 CG GLU A 39 5.931 3.886 -6.087 1.00 0.00 C ATOM 660 CD GLU A 39 5.565 4.511 -7.419 1.00 0.00 C ATOM 661 OE1 GLU A 39 4.386 4.408 -7.819 1.00 0.00 O ATOM 662 OE2 GLU A 39 6.457 5.103 -8.062 1.00 0.00 O ATOM 0 H GLU A 39 3.247 1.561 -3.951 1.00 0.00 H new ATOM 0 HA GLU A 39 4.004 4.383 -4.487 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.454 2.086 -5.040 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.555 2.312 -6.527 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.988 4.666 -5.327 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.922 3.439 -6.160 1.00 0.00 H new ATOM 669 N HIS A 40 2.301 4.681 -6.303 1.00 0.00 N ATOM 670 CA HIS A 40 1.149 4.907 -7.170 1.00 0.00 C ATOM 671 C HIS A 40 1.435 5.982 -8.216 1.00 0.00 C ATOM 672 O HIS A 40 1.957 7.051 -7.898 1.00 0.00 O ATOM 673 CB HIS A 40 -0.069 5.307 -6.335 1.00 0.00 C ATOM 674 CG HIS A 40 -1.373 5.080 -7.034 1.00 0.00 C ATOM 675 ND1 HIS A 40 -2.116 3.957 -7.181 1.00 0.00 N flip ATOM 676 CD2 HIS A 40 -2.061 6.080 -7.688 1.00 0.00 C flip ATOM 677 CE1 HIS A 40 -3.227 4.297 -7.914 1.00 0.00 C flip ATOM 678 NE2 HIS A 40 -3.170 5.583 -8.206 1.00 0.00 N flip ATOM 0 H HIS A 40 2.903 5.495 -6.177 1.00 0.00 H new ATOM 0 HA HIS A 40 0.941 3.974 -7.694 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.062 4.742 -5.403 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.013 6.361 -6.069 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.743 7.109 -7.765 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -4.018 3.622 -8.204 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -3.864 6.105 -8.741 1.00 0.00 H new ATOM 687 N HIS A 41 1.075 5.694 -9.465 1.00 0.00 N ATOM 688 CA HIS A 41 1.274 6.635 -10.567 1.00 0.00 C ATOM 689 C HIS A 41 2.685 7.223 -10.560 1.00 0.00 C ATOM 690 O HIS A 41 2.878 8.400 -10.866 1.00 0.00 O ATOM 691 CB HIS A 41 0.235 7.758 -10.492 1.00 0.00 C ATOM 692 CG HIS A 41 -0.737 7.751 -11.632 1.00 0.00 C ATOM 693 ND1 HIS A 41 -0.794 8.753 -12.578 1.00 0.00 N ATOM 694 CD2 HIS A 41 -1.695 6.857 -11.976 1.00 0.00 C ATOM 695 CE1 HIS A 41 -1.745 8.477 -13.453 1.00 0.00 C ATOM 696 NE2 HIS A 41 -2.305 7.332 -13.110 1.00 0.00 N ATOM 0 H HIS A 41 0.642 4.813 -9.741 1.00 0.00 H new ATOM 0 HA HIS A 41 1.148 6.086 -11.500 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -0.315 7.671 -9.555 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.751 8.718 -10.471 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -1.934 5.942 -11.455 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -2.017 9.084 -14.303 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -3.068 6.874 -13.608 1.00 0.00 H new ATOM 705 N GLY A 42 3.668 6.397 -10.217 1.00 0.00 N ATOM 706 CA GLY A 42 5.045 6.859 -10.188 1.00 0.00 C ATOM 707 C GLY A 42 5.412 7.564 -8.893 1.00 0.00 C ATOM 708 O GLY A 42 6.584 7.851 -8.652 1.00 0.00 O ATOM 0 H GLY A 42 3.537 5.419 -9.959 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.710 6.008 -10.332 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.211 7.538 -11.024 1.00 0.00 H new ATOM 712 N ARG A 43 4.416 7.844 -8.056 1.00 0.00 N ATOM 713 CA ARG A 43 4.659 8.518 -6.786 1.00 0.00 C ATOM 714 C ARG A 43 5.145 7.525 -5.737 1.00 0.00 C ATOM 715 O ARG A 43 4.657 6.398 -5.665 1.00 0.00 O ATOM 716 CB ARG A 43 3.385 9.211 -6.298 1.00 0.00 C ATOM 717 CG ARG A 43 3.650 10.442 -5.447 1.00 0.00 C ATOM 718 CD ARG A 43 3.836 10.081 -3.981 1.00 0.00 C ATOM 719 NE ARG A 43 4.100 11.258 -3.157 1.00 0.00 N ATOM 720 CZ ARG A 43 5.236 11.949 -3.194 1.00 0.00 C ATOM 721 NH1 ARG A 43 6.220 11.580 -4.006 1.00 0.00 N ATOM 722 NH2 ARG A 43 5.391 13.011 -2.416 1.00 0.00 N ATOM 0 H ARG A 43 3.438 7.615 -8.234 1.00 0.00 H new ATOM 0 HA ARG A 43 5.433 9.270 -6.941 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.784 9.499 -7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.793 8.501 -5.720 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.541 10.952 -5.812 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.819 11.140 -5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.942 9.576 -3.616 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.662 9.377 -3.883 1.00 0.00 H new ATOM 0 HE ARG A 43 3.370 11.568 -2.515 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.107 10.763 -4.606 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.089 12.114 -4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.639 13.298 -1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 43 6.262 13.541 -2.444 1.00 0.00 H new ATOM 736 N LEU A 44 6.110 7.948 -4.928 1.00 0.00 N ATOM 737 CA LEU A 44 6.661 7.088 -3.888 1.00 0.00 C ATOM 738 C LEU A 44 6.015 7.374 -2.538 1.00 0.00 C ATOM 739 O LEU A 44 5.883 8.528 -2.130 1.00 0.00 O ATOM 740 CB LEU A 44 8.176 7.275 -3.788 1.00 0.00 C ATOM 741 CG LEU A 44 8.853 6.446 -2.694 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.846 5.464 -3.299 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.545 7.351 -1.685 1.00 0.00 C ATOM 0 H LEU A 44 6.526 8.878 -4.972 1.00 0.00 H new ATOM 0 HA LEU A 44 6.445 6.055 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 44 8.624 7.019 -4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.387 8.329 -3.609 1.00 0.00 H new ATOM 0 HG LEU A 44 8.083 5.877 -2.173 1.00 0.00 H new ATOM 0 HD11 LEU A 44 10.316 4.885 -2.504 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.324 4.790 -3.978 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.611 6.012 -3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 44 10.020 6.742 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 44 10.301 7.950 -2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.810 8.010 -1.223 1.00 0.00 H new ATOM 755 N GLY A 45 5.615 6.310 -1.850 1.00 0.00 N ATOM 756 CA GLY A 45 4.988 6.455 -0.551 1.00 0.00 C ATOM 757 C GLY A 45 5.001 5.164 0.243 1.00 0.00 C ATOM 758 O GLY A 45 5.400 4.118 -0.270 1.00 0.00 O ATOM 0 H GLY A 45 5.715 5.347 -2.171 1.00 0.00 H new ATOM 0 HA2 GLY A 45 5.504 7.231 0.014 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.958 6.787 -0.682 1.00 0.00 H new ATOM 762 N ILE A 46 4.572 5.236 1.498 1.00 0.00 N ATOM 763 CA ILE A 46 4.544 4.064 2.362 1.00 0.00 C ATOM 764 C ILE A 46 3.312 4.074 3.263 1.00 0.00 C ATOM 765 O ILE A 46 2.777 5.133 3.592 1.00 0.00 O ATOM 766 CB ILE A 46 5.830 3.987 3.216 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.969 3.395 2.386 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.617 3.174 4.489 1.00 0.00 C ATOM 769 CD1 ILE A 46 8.331 3.903 2.795 1.00 0.00 C ATOM 0 H ILE A 46 4.239 6.094 1.939 1.00 0.00 H new ATOM 0 HA ILE A 46 4.493 3.181 1.725 1.00 0.00 H new ATOM 0 HB ILE A 46 6.094 5.000 3.520 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.951 2.309 2.479 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.802 3.628 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.544 3.144 5.061 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.835 3.637 5.090 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.320 2.159 4.227 1.00 0.00 H new ATOM 0 HD11 ILE A 46 9.094 3.444 2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.366 4.986 2.676 1.00 0.00 H new ATOM 0 HD13 ILE A 46 8.517 3.646 3.838 1.00 0.00 H new ATOM 781 N PHE A 47 2.866 2.884 3.653 1.00 0.00 N ATOM 782 CA PHE A 47 1.695 2.747 4.510 1.00 0.00 C ATOM 783 C PHE A 47 1.685 1.383 5.201 1.00 0.00 C ATOM 784 O PHE A 47 2.319 0.438 4.731 1.00 0.00 O ATOM 785 CB PHE A 47 0.418 2.928 3.686 1.00 0.00 C ATOM 786 CG PHE A 47 0.212 1.857 2.653 1.00 0.00 C ATOM 787 CD1 PHE A 47 1.123 1.683 1.623 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.894 1.024 2.712 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.935 0.698 0.672 1.00 0.00 C ATOM 790 CE2 PHE A 47 -1.087 0.038 1.763 1.00 0.00 C ATOM 791 CZ PHE A 47 -0.171 -0.126 0.742 1.00 0.00 C ATOM 0 H PHE A 47 3.299 1.999 3.388 1.00 0.00 H new ATOM 0 HA PHE A 47 1.738 3.520 5.277 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.440 2.942 4.359 1.00 0.00 H new ATOM 0 HB3 PHE A 47 0.450 3.898 3.190 1.00 0.00 H new ATOM 0 HD1 PHE A 47 1.990 2.325 1.563 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.613 1.147 3.508 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.653 0.573 -0.125 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.954 -0.604 1.820 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.319 -0.897 0.000 1.00 0.00 H new ATOM 801 N PRO A 48 0.965 1.262 6.331 1.00 0.00 N ATOM 802 CA PRO A 48 0.881 0.003 7.079 1.00 0.00 C ATOM 803 C PRO A 48 0.102 -1.067 6.320 1.00 0.00 C ATOM 804 O PRO A 48 -0.951 -0.791 5.744 1.00 0.00 O ATOM 805 CB PRO A 48 0.142 0.396 8.361 1.00 0.00 C ATOM 806 CG PRO A 48 -0.642 1.607 7.992 1.00 0.00 C ATOM 807 CD PRO A 48 0.181 2.337 6.968 1.00 0.00 C ATOM 0 HA PRO A 48 1.864 -0.432 7.258 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.510 -0.408 8.704 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.840 0.608 9.171 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.616 1.333 7.586 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -0.825 2.234 8.865 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.447 2.859 6.246 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.826 3.085 7.429 1.00 0.00 H new ATOM 815 N ALA A 49 0.628 -2.288 6.320 1.00 0.00 N ATOM 816 CA ALA A 49 -0.016 -3.400 5.629 1.00 0.00 C ATOM 817 C ALA A 49 -1.341 -3.772 6.288 1.00 0.00 C ATOM 818 O ALA A 49 -2.228 -4.333 5.645 1.00 0.00 O ATOM 819 CB ALA A 49 0.912 -4.605 5.592 1.00 0.00 C ATOM 0 H ALA A 49 1.499 -2.533 6.791 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.228 -3.083 4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.419 -5.428 5.074 1.00 0.00 H new ATOM 0 HB2 ALA A 49 1.829 -4.342 5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 49 1.153 -4.910 6.610 1.00 0.00 H new ATOM 825 N ASN A 50 -1.467 -3.462 7.574 1.00 0.00 N ATOM 826 CA ASN A 50 -2.683 -3.770 8.319 1.00 0.00 C ATOM 827 C ASN A 50 -3.905 -3.103 7.689 1.00 0.00 C ATOM 828 O ASN A 50 -5.038 -3.524 7.922 1.00 0.00 O ATOM 829 CB ASN A 50 -2.537 -3.323 9.775 1.00 0.00 C ATOM 830 CG ASN A 50 -2.243 -4.482 10.708 1.00 0.00 C ATOM 831 OD1 ASN A 50 -1.882 -5.573 10.266 1.00 0.00 O ATOM 832 ND2 ASN A 50 -2.397 -4.250 12.006 1.00 0.00 N ATOM 0 H ASN A 50 -0.743 -2.998 8.122 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.831 -4.849 8.286 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.735 -2.589 9.848 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.454 -2.827 10.094 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -2.214 -4.992 12.682 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.698 -3.330 12.327 1.00 0.00 H new ATOM 839 N TYR A 51 -3.673 -2.061 6.896 1.00 0.00 N ATOM 840 CA TYR A 51 -4.765 -1.343 6.246 1.00 0.00 C ATOM 841 C TYR A 51 -4.916 -1.763 4.784 1.00 0.00 C ATOM 842 O TYR A 51 -5.455 -1.014 3.970 1.00 0.00 O ATOM 843 CB TYR A 51 -4.533 0.166 6.333 1.00 0.00 C ATOM 844 CG TYR A 51 -5.079 0.789 7.598 1.00 0.00 C ATOM 845 CD1 TYR A 51 -4.624 0.383 8.847 1.00 0.00 C ATOM 846 CD2 TYR A 51 -6.049 1.782 7.544 1.00 0.00 C ATOM 847 CE1 TYR A 51 -5.121 0.950 10.005 1.00 0.00 C ATOM 848 CE2 TYR A 51 -6.550 2.354 8.698 1.00 0.00 C ATOM 849 CZ TYR A 51 -6.083 1.934 9.926 1.00 0.00 C ATOM 850 OH TYR A 51 -6.579 2.501 11.077 1.00 0.00 O ATOM 0 H TYR A 51 -2.743 -1.696 6.689 1.00 0.00 H new ATOM 0 HA TYR A 51 -5.687 -1.596 6.769 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.463 0.365 6.272 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.996 0.647 5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.870 -0.388 8.913 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.418 2.112 6.584 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.757 0.623 10.968 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -7.303 3.126 8.639 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.248 3.178 10.846 1.00 0.00 H new ATOM 860 N VAL A 52 -4.442 -2.962 4.458 1.00 0.00 N ATOM 861 CA VAL A 52 -4.534 -3.472 3.094 1.00 0.00 C ATOM 862 C VAL A 52 -4.507 -4.997 3.075 1.00 0.00 C ATOM 863 O VAL A 52 -4.025 -5.631 4.013 1.00 0.00 O ATOM 864 CB VAL A 52 -3.389 -2.933 2.213 1.00 0.00 C ATOM 865 CG1 VAL A 52 -2.038 -3.349 2.775 1.00 0.00 C ATOM 866 CG2 VAL A 52 -3.548 -3.409 0.776 1.00 0.00 C ATOM 0 H VAL A 52 -3.992 -3.597 5.117 1.00 0.00 H new ATOM 0 HA VAL A 52 -5.484 -3.125 2.689 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.437 -1.844 2.217 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.244 -2.959 2.139 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.925 -2.950 3.783 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.976 -4.437 2.806 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.730 -3.018 0.171 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.530 -4.499 0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.498 -3.052 0.377 1.00 0.00 H new ATOM 876 N GLU A 53 -5.028 -5.580 2.000 1.00 0.00 N ATOM 877 CA GLU A 53 -5.062 -7.031 1.858 1.00 0.00 C ATOM 878 C GLU A 53 -4.218 -7.482 0.670 1.00 0.00 C ATOM 879 O GLU A 53 -4.421 -7.028 -0.456 1.00 0.00 O ATOM 880 CB GLU A 53 -6.503 -7.515 1.686 1.00 0.00 C ATOM 881 CG GLU A 53 -6.642 -9.028 1.714 1.00 0.00 C ATOM 882 CD GLU A 53 -7.692 -9.501 2.702 1.00 0.00 C ATOM 883 OE1 GLU A 53 -7.703 -8.994 3.844 1.00 0.00 O ATOM 884 OE2 GLU A 53 -8.502 -10.377 2.334 1.00 0.00 O ATOM 0 H GLU A 53 -5.432 -5.070 1.215 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.645 -7.468 2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.118 -7.087 2.477 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.893 -7.140 0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -6.901 -9.384 0.717 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.681 -9.472 1.971 1.00 0.00 H new ATOM 891 N VAL A 54 -3.270 -8.377 0.929 1.00 0.00 N ATOM 892 CA VAL A 54 -2.395 -8.890 -0.119 1.00 0.00 C ATOM 893 C VAL A 54 -3.092 -9.975 -0.934 1.00 0.00 C ATOM 894 O VAL A 54 -3.477 -11.015 -0.400 1.00 0.00 O ATOM 895 CB VAL A 54 -1.087 -9.457 0.468 1.00 0.00 C ATOM 896 CG1 VAL A 54 -1.375 -10.634 1.388 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.130 -9.861 -0.646 1.00 0.00 C ATOM 0 H VAL A 54 -3.088 -8.762 1.856 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.154 -8.051 -0.771 1.00 0.00 H new ATOM 0 HB VAL A 54 -0.610 -8.675 1.059 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.438 -11.019 1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -2.015 -10.307 2.207 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -1.878 -11.421 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.787 -10.259 -0.211 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.597 -10.624 -1.268 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.106 -8.990 -1.257 1.00 0.00 H new ATOM 907 N LEU A 55 -3.251 -9.725 -2.229 1.00 0.00 N ATOM 908 CA LEU A 55 -3.902 -10.680 -3.118 1.00 0.00 C ATOM 909 C LEU A 55 -3.554 -10.393 -4.577 1.00 0.00 C ATOM 910 O LEU A 55 -4.364 -9.837 -5.319 1.00 0.00 O ATOM 911 CB LEU A 55 -5.419 -10.636 -2.923 1.00 0.00 C ATOM 912 CG LEU A 55 -6.039 -9.236 -2.983 1.00 0.00 C ATOM 913 CD1 LEU A 55 -6.862 -9.066 -4.252 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.897 -8.978 -1.752 1.00 0.00 C ATOM 0 H LEU A 55 -2.938 -8.869 -2.687 1.00 0.00 H new ATOM 0 HA LEU A 55 -3.539 -11.677 -2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.887 -11.257 -3.687 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.659 -11.082 -1.958 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.231 -8.505 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.293 -8.065 -4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.221 -9.205 -5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.662 -9.806 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.329 -7.979 -1.812 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.697 -9.717 -1.705 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -6.280 -9.053 -0.856 1.00 0.00 H new ATOM 926 N PRO A 56 -2.339 -10.772 -5.010 1.00 0.00 N ATOM 927 CA PRO A 56 -1.889 -10.553 -6.389 1.00 0.00 C ATOM 928 C PRO A 56 -2.869 -11.116 -7.413 1.00 0.00 C ATOM 929 O PRO A 56 -3.478 -12.163 -7.193 1.00 0.00 O ATOM 930 CB PRO A 56 -0.556 -11.304 -6.455 1.00 0.00 C ATOM 931 CG PRO A 56 -0.077 -11.354 -5.045 1.00 0.00 C ATOM 932 CD PRO A 56 -1.312 -11.443 -4.193 1.00 0.00 C ATOM 0 HA PRO A 56 -1.806 -9.492 -6.626 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -0.686 -12.306 -6.864 1.00 0.00 H new ATOM 0 HB3 PRO A 56 0.158 -10.788 -7.097 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.572 -12.215 -4.883 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.504 -10.466 -4.798 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -1.580 -12.478 -3.981 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.174 -10.946 -3.233 1.00 0.00 H new ATOM 940 N LEU A 57 -3.015 -10.416 -8.534 1.00 0.00 N ATOM 941 CA LEU A 57 -3.921 -10.848 -9.592 1.00 0.00 C ATOM 942 C LEU A 57 -3.220 -10.840 -10.947 1.00 0.00 C ATOM 943 O LEU A 57 -2.256 -10.104 -11.154 1.00 0.00 O ATOM 944 CB LEU A 57 -5.164 -9.951 -9.638 1.00 0.00 C ATOM 945 CG LEU A 57 -4.907 -8.451 -9.462 1.00 0.00 C ATOM 946 CD1 LEU A 57 -4.542 -8.131 -8.020 1.00 0.00 C ATOM 947 CD2 LEU A 57 -3.816 -7.976 -10.411 1.00 0.00 C ATOM 0 H LEU A 57 -2.518 -9.548 -8.733 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.232 -11.869 -9.370 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.666 -10.105 -10.593 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.854 -10.277 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.826 -7.919 -9.706 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.364 -7.060 -7.919 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.360 -8.426 -7.363 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.640 -8.677 -7.743 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.650 -6.908 -10.269 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -2.893 -8.518 -10.204 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.123 -8.162 -11.440 1.00 0.00 H new ATOM 959 N GLU A 58 -3.711 -11.665 -11.867 1.00 0.00 N ATOM 960 CA GLU A 58 -3.131 -11.754 -13.202 1.00 0.00 C ATOM 961 C GLU A 58 -4.179 -11.465 -14.273 1.00 0.00 C ATOM 962 O GLU A 58 -4.208 -12.112 -15.319 1.00 0.00 O ATOM 963 CB GLU A 58 -2.526 -13.141 -13.426 1.00 0.00 C ATOM 964 CG GLU A 58 -1.584 -13.210 -14.616 1.00 0.00 C ATOM 965 CD GLU A 58 -1.759 -14.480 -15.426 1.00 0.00 C ATOM 966 OE1 GLU A 58 -1.302 -15.547 -14.965 1.00 0.00 O ATOM 967 OE2 GLU A 58 -2.354 -14.407 -16.522 1.00 0.00 O ATOM 0 H GLU A 58 -4.509 -12.281 -11.712 1.00 0.00 H new ATOM 0 HA GLU A 58 -2.344 -11.004 -13.279 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -1.986 -13.442 -12.528 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.332 -13.861 -13.569 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -1.754 -12.347 -15.260 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -0.554 -13.147 -14.264 1.00 0.00 H new TER 974 GLU A 58