USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 629 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 55 THR OG1 : rot 134:sc= 0.52 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.467 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -169:sc= 1.27 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 178:sc= 1.09 USER MOD Single : A 1 MET CE :methyl 178:sc= 0 (180deg=-0.00893) USER MOD Single : A 1 MET N :NH3+ -179:sc= 0.589 (180deg=0.588) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 7 THR OG1 : rot 170:sc= -0.0569 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 130:sc= 0.911 (180deg=-1.8!) USER MOD Single : A 14 THR OG1 : rot -57:sc= 0.159 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00353 USER MOD Single : A 25 ASN : amide:sc=-0.00875 K(o=-0.0087,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= 1.24 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 1.24 (180deg=1.17) USER MOD Single : A 31 GLN : amide:sc= -0.0187 K(o=-0.019,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.236 X(o=0.24,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.217 K(o=-0.22,f=-2.1) USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.128) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 59 TYR OH : rot 90:sc= 0.0143 USER MOD Single : A 60 ASN : amide:sc= -0.286 K(o=-0.29,f=-2.6!) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -110:sc= 1.27 (180deg=-0.641) USER MOD Single : A 65 SER OG : rot -130:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.928 -4.797 -4.405 1.00 0.78 N ATOM 2 CA MET A 1 12.532 -4.869 -2.980 1.00 0.70 C ATOM 3 C MET A 1 11.112 -5.267 -2.765 1.00 0.62 C ATOM 4 O MET A 1 10.203 -4.763 -3.421 1.00 0.68 O ATOM 5 CB MET A 1 12.722 -3.459 -2.395 1.00 0.75 C ATOM 6 CG MET A 1 12.861 -3.501 -0.871 1.00 0.79 C ATOM 7 SD MET A 1 13.097 -1.895 -0.050 1.00 1.10 S ATOM 8 CE MET A 1 11.389 -1.279 -0.022 1.00 0.84 C ATOM 0 H1 MET A 1 13.931 -4.531 -4.474 1.00 0.78 H new ATOM 0 H2 MET A 1 12.784 -5.725 -4.853 1.00 0.78 H new ATOM 0 H3 MET A 1 12.347 -4.084 -4.891 1.00 0.78 H new ATOM 0 HA MET A 1 13.146 -5.632 -2.502 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.609 -2.999 -2.830 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.872 -2.833 -2.667 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.969 -3.971 -0.457 1.00 0.79 H new ATOM 0 HG3 MET A 1 13.705 -4.143 -0.620 1.00 0.79 H new ATOM 0 HE1 MET A 1 11.358 -0.314 0.484 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.027 -1.165 -1.044 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.755 -1.988 0.510 1.00 0.84 H new ATOM 20 N GLN A 2 10.776 -6.214 -1.871 1.00 0.59 N ATOM 21 CA GLN A 2 9.435 -6.666 -1.668 1.00 0.56 C ATOM 22 C GLN A 2 8.820 -6.155 -0.411 1.00 0.50 C ATOM 23 O GLN A 2 9.474 -5.975 0.616 1.00 0.60 O ATOM 24 CB GLN A 2 9.349 -8.198 -1.777 1.00 0.71 C ATOM 25 CG GLN A 2 9.997 -8.745 -3.049 1.00 1.15 C ATOM 26 CD GLN A 2 10.066 -10.262 -3.158 1.00 1.30 C ATOM 27 OE1 GLN A 2 9.508 -10.994 -2.343 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.781 -10.799 -4.182 1.00 1.72 N ATOM 0 H GLN A 2 11.458 -6.679 -1.272 1.00 0.59 H new ATOM 0 HA GLN A 2 8.837 -6.237 -2.472 1.00 0.56 H new ATOM 0 HB2 GLN A 2 9.832 -8.646 -0.909 1.00 0.71 H new ATOM 0 HB3 GLN A 2 8.302 -8.500 -1.751 1.00 0.71 H new ATOM 0 HG2 GLN A 2 9.446 -8.363 -3.908 1.00 1.15 H new ATOM 0 HG3 GLN A 2 11.010 -8.348 -3.118 1.00 1.15 H new ATOM 0 HE21 GLN A 2 11.243 -10.189 -4.857 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.856 -11.812 -4.276 1.00 1.72 H new ATOM 37 N ILE A 3 7.528 -5.796 -0.517 1.00 0.44 N ATOM 38 CA ILE A 3 6.724 -5.370 0.586 1.00 0.42 C ATOM 39 C ILE A 3 5.486 -6.198 0.654 1.00 0.40 C ATOM 40 O ILE A 3 5.007 -6.701 -0.361 1.00 0.50 O ATOM 41 CB ILE A 3 6.302 -3.932 0.549 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.819 -3.520 -0.852 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.487 -3.041 0.957 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.204 -2.123 -0.776 1.00 0.72 C ATOM 0 H ILE A 3 7.025 -5.803 -1.404 1.00 0.44 H new ATOM 0 HA ILE A 3 7.364 -5.493 1.460 1.00 0.42 H new ATOM 0 HB ILE A 3 5.473 -3.806 1.246 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.652 -3.527 -1.554 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.084 -4.235 -1.222 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.182 -1.995 0.931 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.807 -3.300 1.966 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.314 -3.195 0.264 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.859 -1.823 -1.765 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.361 -2.134 -0.085 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.953 -1.414 -0.423 1.00 0.72 H new ATOM 56 N PHE A 4 4.894 -6.358 1.850 1.00 0.37 N ATOM 57 CA PHE A 4 3.661 -7.033 2.112 1.00 0.38 C ATOM 58 C PHE A 4 2.571 -6.027 2.255 1.00 0.39 C ATOM 59 O PHE A 4 2.727 -5.001 2.914 1.00 0.60 O ATOM 60 CB PHE A 4 3.713 -7.831 3.427 1.00 0.45 C ATOM 61 CG PHE A 4 4.788 -8.861 3.490 1.00 0.51 C ATOM 62 CD1 PHE A 4 4.593 -9.994 2.736 1.00 1.16 C ATOM 63 CD2 PHE A 4 5.856 -8.826 4.355 1.00 1.30 C ATOM 64 CE1 PHE A 4 5.486 -11.038 2.797 1.00 1.23 C ATOM 65 CE2 PHE A 4 6.721 -9.885 4.500 1.00 1.40 C ATOM 66 CZ PHE A 4 6.572 -10.943 3.635 1.00 0.85 C ATOM 0 H PHE A 4 5.312 -5.985 2.702 1.00 0.37 H new ATOM 0 HA PHE A 4 3.483 -7.715 1.280 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.848 -7.134 4.254 1.00 0.45 H new ATOM 0 HB3 PHE A 4 2.751 -8.321 3.577 1.00 0.45 H new ATOM 0 HD1 PHE A 4 3.731 -10.065 2.090 1.00 1.16 H new ATOM 0 HD2 PHE A 4 6.022 -7.935 4.942 1.00 1.30 H new ATOM 0 HE1 PHE A 4 5.336 -11.922 2.194 1.00 1.23 H new ATOM 0 HE2 PHE A 4 7.486 -9.886 5.262 1.00 1.40 H new ATOM 0 HZ PHE A 4 7.325 -11.717 3.613 1.00 0.85 H new ATOM 76 N VAL A 5 1.430 -6.329 1.611 1.00 0.35 N ATOM 77 CA VAL A 5 0.252 -5.527 1.733 1.00 0.35 C ATOM 78 C VAL A 5 -0.731 -6.417 2.412 1.00 0.35 C ATOM 79 O VAL A 5 -1.316 -7.314 1.807 1.00 0.46 O ATOM 80 CB VAL A 5 -0.278 -5.137 0.384 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.607 -4.386 0.581 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.691 -4.150 -0.287 1.00 0.56 C ATOM 0 H VAL A 5 1.323 -7.138 0.999 1.00 0.35 H new ATOM 0 HA VAL A 5 0.447 -4.603 2.277 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.402 -6.033 -0.224 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -2.007 -4.094 -0.390 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.321 -5.036 1.088 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.435 -3.495 1.185 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.304 -3.869 -1.266 1.00 0.56 H new ATOM 0 HG22 VAL A 5 0.791 -3.259 0.333 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.667 -4.621 -0.405 1.00 0.56 H new ATOM 92 N LYS A 6 -0.975 -6.198 3.716 1.00 0.36 N ATOM 93 CA LYS A 6 -1.930 -6.944 4.475 1.00 0.39 C ATOM 94 C LYS A 6 -3.316 -6.432 4.284 1.00 0.46 C ATOM 95 O LYS A 6 -3.662 -5.271 4.498 1.00 0.53 O ATOM 96 CB LYS A 6 -1.622 -6.758 5.970 1.00 0.54 C ATOM 97 CG LYS A 6 -2.343 -7.773 6.860 1.00 1.22 C ATOM 98 CD LYS A 6 -2.135 -9.279 6.681 1.00 1.37 C ATOM 99 CE LYS A 6 -0.754 -9.783 7.104 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.616 -11.242 6.900 1.00 2.09 N ATOM 0 H LYS A 6 -0.494 -5.481 4.259 1.00 0.36 H new ATOM 0 HA LYS A 6 -1.865 -7.981 4.146 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.547 -6.844 6.127 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.908 -5.750 6.272 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -2.078 -7.536 7.890 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -3.412 -7.585 6.754 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -2.893 -9.809 7.257 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -2.295 -9.533 5.633 1.00 1.37 H new ATOM 0 HE2 LYS A 6 0.014 -9.262 6.533 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -0.586 -9.545 8.154 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 0.252 -11.577 7.365 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.438 -11.729 7.310 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -0.564 -11.447 5.882 1.00 2.09 H new ATOM 114 N THR A 7 -4.272 -7.297 3.899 1.00 0.58 N ATOM 115 CA THR A 7 -5.618 -6.827 3.776 1.00 0.78 C ATOM 116 C THR A 7 -6.356 -6.827 5.071 1.00 0.94 C ATOM 117 O THR A 7 -5.733 -7.141 6.084 1.00 0.99 O ATOM 118 CB THR A 7 -6.350 -7.532 2.673 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.569 -8.900 2.987 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.489 -7.494 1.401 1.00 0.92 C ATOM 0 H THR A 7 -4.125 -8.282 3.681 1.00 0.58 H new ATOM 0 HA THR A 7 -5.562 -5.777 3.488 1.00 0.78 H new ATOM 0 HB THR A 7 -7.308 -7.030 2.535 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.183 -9.292 2.331 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.012 -8.004 0.592 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.305 -6.458 1.117 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.539 -7.993 1.590 1.00 0.92 H new ATOM 128 N LEU A 8 -7.684 -6.622 5.042 1.00 1.17 N ATOM 129 CA LEU A 8 -8.470 -6.805 6.222 1.00 1.39 C ATOM 130 C LEU A 8 -8.658 -8.239 6.583 1.00 1.44 C ATOM 131 O LEU A 8 -8.319 -8.724 7.661 1.00 1.60 O ATOM 132 CB LEU A 8 -9.821 -6.080 6.099 1.00 1.66 C ATOM 133 CG LEU A 8 -10.721 -6.243 7.336 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.109 -5.915 8.708 1.00 2.53 C ATOM 135 CD2 LEU A 8 -12.007 -5.414 7.179 1.00 2.43 C ATOM 0 H LEU A 8 -8.208 -6.334 4.215 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.908 -6.357 7.042 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -9.640 -5.019 5.929 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.349 -6.458 5.223 1.00 1.66 H new ATOM 0 HG LEU A 8 -10.905 -7.317 7.353 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.855 -6.074 9.487 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -9.252 -6.564 8.889 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -9.786 -4.874 8.723 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -12.632 -5.541 8.063 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -11.749 -4.361 7.065 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -12.552 -5.752 6.298 1.00 2.43 H new ATOM 147 N THR A 9 -9.228 -9.066 5.687 1.00 1.41 N ATOM 148 CA THR A 9 -9.582 -10.386 6.107 1.00 1.51 C ATOM 149 C THR A 9 -8.484 -11.338 6.437 1.00 1.37 C ATOM 150 O THR A 9 -8.716 -12.293 7.178 1.00 1.62 O ATOM 151 CB THR A 9 -10.321 -11.157 5.054 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.786 -11.039 3.744 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.673 -10.441 4.900 1.00 2.08 C ATOM 0 H THR A 9 -9.436 -8.836 4.715 1.00 1.41 H new ATOM 0 HA THR A 9 -10.149 -10.121 7.000 1.00 1.51 H new ATOM 0 HB THR A 9 -10.311 -12.201 5.369 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.324 -11.572 3.122 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.270 -10.950 4.144 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.203 -10.456 5.852 1.00 2.08 H new ATOM 0 HG23 THR A 9 -11.505 -9.408 4.595 1.00 2.08 H new ATOM 161 N GLY A 10 -7.253 -11.155 5.927 1.00 1.18 N ATOM 162 CA GLY A 10 -6.097 -11.940 6.228 1.00 1.22 C ATOM 163 C GLY A 10 -5.330 -12.416 5.043 1.00 0.99 C ATOM 164 O GLY A 10 -4.558 -13.370 5.124 1.00 1.31 O ATOM 0 H GLY A 10 -7.053 -10.409 5.261 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -5.432 -11.351 6.859 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -6.407 -12.806 6.812 1.00 1.22 H new ATOM 168 N LYS A 11 -5.455 -11.755 3.878 1.00 0.73 N ATOM 169 CA LYS A 11 -4.769 -12.030 2.654 1.00 0.60 C ATOM 170 C LYS A 11 -3.500 -11.254 2.712 1.00 0.51 C ATOM 171 O LYS A 11 -3.559 -10.077 3.067 1.00 0.63 O ATOM 172 CB LYS A 11 -5.481 -11.496 1.399 1.00 0.75 C ATOM 173 CG LYS A 11 -4.834 -12.031 0.121 1.00 0.87 C ATOM 174 CD LYS A 11 -5.585 -11.531 -1.114 1.00 1.04 C ATOM 175 CE LYS A 11 -5.113 -12.178 -2.418 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.095 -12.005 -3.511 1.00 1.40 N ATOM 0 H LYS A 11 -6.090 -10.962 3.787 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.677 -13.113 2.573 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.532 -11.784 1.425 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.449 -10.406 1.396 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.793 -11.712 0.074 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.833 -13.121 0.136 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.650 -11.726 -0.986 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.465 -10.450 -1.190 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -4.160 -11.741 -2.715 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.939 -13.241 -2.253 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.613 -11.639 -4.356 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.533 -12.922 -3.732 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -6.831 -11.333 -3.214 1.00 1.40 H new ATOM 190 N THR A 12 -2.292 -11.781 2.442 1.00 0.49 N ATOM 191 CA THR A 12 -1.048 -11.078 2.385 1.00 0.48 C ATOM 192 C THR A 12 -0.691 -11.074 0.938 1.00 0.52 C ATOM 193 O THR A 12 -0.578 -12.124 0.308 1.00 0.72 O ATOM 194 CB THR A 12 0.103 -11.635 3.167 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.375 -12.236 4.362 1.00 0.77 O ATOM 196 CG2 THR A 12 1.093 -10.580 3.688 1.00 0.78 C ATOM 0 H THR A 12 -2.178 -12.776 2.249 1.00 0.49 H new ATOM 0 HA THR A 12 -1.204 -10.104 2.848 1.00 0.48 H new ATOM 0 HB THR A 12 0.593 -12.311 2.466 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.376 -12.628 4.854 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.892 -11.073 4.242 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.518 -10.033 2.846 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.571 -9.885 4.346 1.00 0.78 H new ATOM 204 N ILE A 13 -0.474 -9.857 0.408 1.00 0.48 N ATOM 205 CA ILE A 13 -0.100 -9.701 -0.963 1.00 0.55 C ATOM 206 C ILE A 13 1.307 -9.210 -0.989 1.00 0.51 C ATOM 207 O ILE A 13 1.626 -8.174 -0.410 1.00 0.56 O ATOM 208 CB ILE A 13 -0.973 -8.688 -1.642 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.448 -9.056 -1.411 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.661 -8.781 -3.145 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.376 -8.041 -2.077 1.00 1.55 C ATOM 0 H ILE A 13 -0.557 -8.983 0.927 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.207 -10.653 -1.483 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.794 -7.684 -1.257 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.645 -10.051 -1.810 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.654 -9.095 -0.341 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.273 -8.061 -3.689 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.393 -8.561 -3.312 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.882 -9.787 -3.501 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.413 -8.324 -1.899 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -3.193 -7.051 -1.658 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.185 -8.022 -3.150 1.00 1.55 H new ATOM 223 N THR A 14 2.189 -9.879 -1.753 1.00 0.55 N ATOM 224 CA THR A 14 3.573 -9.532 -1.853 1.00 0.54 C ATOM 225 C THR A 14 3.801 -8.821 -3.142 1.00 0.55 C ATOM 226 O THR A 14 3.701 -9.397 -4.224 1.00 0.72 O ATOM 227 CB THR A 14 4.517 -10.687 -1.690 1.00 0.67 C ATOM 228 OG1 THR A 14 4.418 -11.339 -0.433 1.00 1.08 O ATOM 229 CG2 THR A 14 6.032 -10.456 -1.826 1.00 1.03 C ATOM 0 H THR A 14 1.931 -10.687 -2.319 1.00 0.55 H new ATOM 0 HA THR A 14 3.800 -8.877 -1.012 1.00 0.54 H new ATOM 0 HB THR A 14 4.161 -11.260 -2.546 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.573 -10.690 0.285 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.559 -11.399 -1.678 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.253 -10.069 -2.821 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.359 -9.736 -1.076 1.00 1.03 H new ATOM 237 N LEU A 15 4.200 -7.538 -3.075 1.00 0.50 N ATOM 238 CA LEU A 15 4.518 -6.748 -4.223 1.00 0.55 C ATOM 239 C LEU A 15 5.988 -6.557 -4.366 1.00 0.52 C ATOM 240 O LEU A 15 6.712 -6.661 -3.377 1.00 0.58 O ATOM 241 CB LEU A 15 3.877 -5.355 -4.114 1.00 0.69 C ATOM 242 CG LEU A 15 2.344 -5.293 -4.001 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.015 -3.795 -3.898 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.613 -5.805 -5.253 1.00 1.55 C ATOM 0 H LEU A 15 4.304 -7.035 -2.194 1.00 0.50 H new ATOM 0 HA LEU A 15 4.131 -7.284 -5.089 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.300 -4.856 -3.242 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.175 -4.777 -4.989 1.00 0.69 H new ATOM 0 HG LEU A 15 2.029 -5.910 -3.159 1.00 0.76 H new ATOM 0 HD11 LEU A 15 0.936 -3.664 -3.814 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.501 -3.375 -3.017 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.374 -3.281 -4.790 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.536 -5.731 -5.101 1.00 1.55 H new ATOM 0 HD22 LEU A 15 1.900 -5.202 -6.114 1.00 1.55 H new ATOM 0 HD23 LEU A 15 1.884 -6.845 -5.432 1.00 1.55 H new ATOM 256 N GLU A 16 6.499 -6.260 -5.575 1.00 0.59 N ATOM 257 CA GLU A 16 7.857 -5.938 -5.888 1.00 0.63 C ATOM 258 C GLU A 16 7.873 -4.499 -6.275 1.00 0.65 C ATOM 259 O GLU A 16 7.444 -4.201 -7.389 1.00 0.81 O ATOM 260 CB GLU A 16 8.408 -6.828 -7.015 1.00 0.76 C ATOM 261 CG GLU A 16 9.848 -6.441 -7.352 1.00 1.41 C ATOM 262 CD GLU A 16 10.424 -7.273 -8.489 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.769 -8.470 -8.306 1.00 1.92 O ATOM 264 OE2 GLU A 16 10.601 -6.709 -9.602 1.00 1.95 O ATOM 0 H GLU A 16 5.907 -6.244 -6.406 1.00 0.59 H new ATOM 0 HA GLU A 16 8.502 -6.118 -5.028 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.369 -7.874 -6.712 1.00 0.76 H new ATOM 0 HB3 GLU A 16 7.782 -6.730 -7.902 1.00 0.76 H new ATOM 0 HG2 GLU A 16 9.883 -5.386 -7.624 1.00 1.41 H new ATOM 0 HG3 GLU A 16 10.470 -6.563 -6.466 1.00 1.41 H new ATOM 271 N VAL A 17 8.488 -3.680 -5.403 1.00 0.61 N ATOM 272 CA VAL A 17 8.647 -2.266 -5.545 1.00 0.63 C ATOM 273 C VAL A 17 10.100 -1.943 -5.586 1.00 0.65 C ATOM 274 O VAL A 17 10.963 -2.687 -5.122 1.00 0.76 O ATOM 275 CB VAL A 17 7.922 -1.500 -4.478 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.425 -1.856 -4.502 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.462 -1.798 -3.070 1.00 0.92 C ATOM 0 H VAL A 17 8.902 -4.031 -4.540 1.00 0.61 H new ATOM 0 HA VAL A 17 8.190 -1.953 -6.484 1.00 0.63 H new ATOM 0 HB VAL A 17 8.078 -0.443 -4.692 1.00 0.70 H new ATOM 0 HG11 VAL A 17 5.905 -1.296 -3.725 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.006 -1.600 -5.475 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.302 -2.924 -4.323 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.903 -1.218 -2.336 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.350 -2.861 -2.855 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.517 -1.527 -3.020 1.00 0.92 H new ATOM 287 N GLU A 18 10.461 -0.770 -6.134 1.00 0.68 N ATOM 288 CA GLU A 18 11.718 -0.124 -5.916 1.00 0.74 C ATOM 289 C GLU A 18 11.547 0.760 -4.727 1.00 0.71 C ATOM 290 O GLU A 18 10.428 1.270 -4.695 1.00 0.74 O ATOM 291 CB GLU A 18 12.193 0.657 -7.153 1.00 0.88 C ATOM 292 CG GLU A 18 13.665 1.054 -7.288 1.00 1.16 C ATOM 293 CD GLU A 18 14.600 -0.136 -7.449 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.229 -1.129 -8.129 1.00 2.35 O ATOM 295 OE2 GLU A 18 15.781 -0.052 -7.018 1.00 2.33 O ATOM 0 H GLU A 18 9.848 -0.247 -6.759 1.00 0.68 H new ATOM 0 HA GLU A 18 12.498 -0.863 -5.734 1.00 0.74 H new ATOM 0 HB2 GLU A 18 11.936 0.063 -8.030 1.00 0.88 H new ATOM 0 HB3 GLU A 18 11.604 1.573 -7.204 1.00 0.88 H new ATOM 0 HG2 GLU A 18 13.778 1.714 -8.148 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.962 1.624 -6.407 1.00 1.16 H new ATOM 302 N PRO A 19 12.434 1.052 -3.823 1.00 0.74 N ATOM 303 CA PRO A 19 12.037 1.966 -2.793 1.00 0.74 C ATOM 304 C PRO A 19 11.923 3.389 -3.219 1.00 0.70 C ATOM 305 O PRO A 19 11.414 4.214 -2.461 1.00 0.74 O ATOM 306 CB PRO A 19 13.148 1.783 -1.762 1.00 0.86 C ATOM 307 CG PRO A 19 14.330 1.074 -2.442 1.00 0.95 C ATOM 308 CD PRO A 19 13.584 0.225 -3.484 1.00 0.82 C ATOM 0 HA PRO A 19 11.030 1.752 -2.436 1.00 0.74 H new ATOM 0 HB2 PRO A 19 13.462 2.749 -1.367 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.788 1.195 -0.917 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.026 1.776 -2.901 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.905 0.464 -1.745 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.205 0.021 -4.356 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.281 -0.739 -3.076 1.00 0.82 H new ATOM 316 N SER A 20 12.322 3.636 -4.479 1.00 0.70 N ATOM 317 CA SER A 20 12.256 4.903 -5.138 1.00 0.74 C ATOM 318 C SER A 20 10.946 5.031 -5.837 1.00 0.71 C ATOM 319 O SER A 20 10.723 5.995 -6.568 1.00 0.80 O ATOM 320 CB SER A 20 13.365 5.040 -6.195 1.00 0.89 C ATOM 321 OG SER A 20 14.668 4.911 -5.645 1.00 1.45 O ATOM 0 H SER A 20 12.715 2.906 -5.073 1.00 0.70 H new ATOM 0 HA SER A 20 12.378 5.678 -4.381 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.223 4.281 -6.964 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.276 6.010 -6.684 1.00 0.89 H new ATOM 0 HG SER A 20 15.334 5.004 -6.357 1.00 1.45 H new ATOM 327 N ASP A 21 10.020 4.078 -5.624 1.00 0.70 N ATOM 328 CA ASP A 21 8.663 4.101 -6.073 1.00 0.73 C ATOM 329 C ASP A 21 7.693 4.817 -5.198 1.00 0.64 C ATOM 330 O ASP A 21 7.761 4.821 -3.970 1.00 0.66 O ATOM 331 CB ASP A 21 8.159 2.690 -6.421 1.00 0.87 C ATOM 332 CG ASP A 21 8.894 2.142 -7.637 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.381 2.896 -8.522 1.00 1.50 O ATOM 334 OD2 ASP A 21 8.931 0.893 -7.798 1.00 1.69 O ATOM 0 H ASP A 21 10.238 3.231 -5.100 1.00 0.70 H new ATOM 0 HA ASP A 21 8.703 4.708 -6.978 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.307 2.025 -5.570 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.088 2.720 -6.620 1.00 0.87 H new ATOM 339 N THR A 22 6.695 5.502 -5.784 1.00 0.63 N ATOM 340 CA THR A 22 5.681 6.213 -5.069 1.00 0.58 C ATOM 341 C THR A 22 4.533 5.392 -4.590 1.00 0.53 C ATOM 342 O THR A 22 4.407 4.243 -5.011 1.00 0.58 O ATOM 343 CB THR A 22 5.135 7.413 -5.783 1.00 0.63 C ATOM 344 OG1 THR A 22 4.720 6.996 -7.075 1.00 0.70 O ATOM 345 CG2 THR A 22 6.328 8.367 -5.965 1.00 0.75 C ATOM 0 H THR A 22 6.590 5.563 -6.797 1.00 0.63 H new ATOM 0 HA THR A 22 6.247 6.543 -4.198 1.00 0.58 H new ATOM 0 HB THR A 22 4.308 7.876 -5.244 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.356 7.763 -7.565 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.998 9.268 -6.482 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.731 8.636 -4.989 1.00 0.75 H new ATOM 0 HG23 THR A 22 7.102 7.874 -6.553 1.00 0.75 H new ATOM 353 N ILE A 23 3.807 5.938 -3.598 1.00 0.51 N ATOM 354 CA ILE A 23 2.627 5.342 -3.054 1.00 0.48 C ATOM 355 C ILE A 23 1.538 5.079 -4.035 1.00 0.48 C ATOM 356 O ILE A 23 0.898 4.028 -4.072 1.00 0.51 O ATOM 357 CB ILE A 23 2.243 5.876 -1.706 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.312 6.040 -0.612 1.00 0.60 C ATOM 359 CG2 ILE A 23 1.070 5.014 -1.207 1.00 0.61 C ATOM 360 CD1 ILE A 23 4.126 4.758 -0.438 1.00 0.73 C ATOM 0 H ILE A 23 4.051 6.826 -3.159 1.00 0.51 H new ATOM 0 HA ILE A 23 2.905 4.316 -2.812 1.00 0.48 H new ATOM 0 HB ILE A 23 1.999 6.923 -1.883 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.977 6.864 -0.870 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.833 6.301 0.332 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.753 5.365 -0.225 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.238 5.092 -1.906 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.387 3.974 -1.136 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.873 4.905 0.342 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.462 3.941 -0.155 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.624 4.513 -1.376 1.00 0.73 H new ATOM 372 N GLU A 24 1.351 6.020 -4.978 1.00 0.50 N ATOM 373 CA GLU A 24 0.663 5.842 -6.219 1.00 0.53 C ATOM 374 C GLU A 24 1.029 4.634 -7.011 1.00 0.50 C ATOM 375 O GLU A 24 0.177 3.942 -7.568 1.00 0.55 O ATOM 376 CB GLU A 24 1.097 7.047 -7.069 1.00 0.64 C ATOM 377 CG GLU A 24 0.414 7.166 -8.432 1.00 0.95 C ATOM 378 CD GLU A 24 0.509 8.592 -8.956 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.648 9.120 -9.060 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.567 9.185 -9.235 1.00 1.56 O ATOM 0 H GLU A 24 1.705 6.970 -4.864 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.398 5.739 -5.991 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.903 7.958 -6.503 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.174 6.992 -7.225 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.881 6.481 -9.140 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.632 6.873 -8.347 1.00 0.95 H new ATOM 387 N ASN A 25 2.332 4.335 -7.154 1.00 0.51 N ATOM 388 CA ASN A 25 2.877 3.234 -7.884 1.00 0.52 C ATOM 389 C ASN A 25 2.673 1.919 -7.212 1.00 0.47 C ATOM 390 O ASN A 25 2.543 0.892 -7.876 1.00 0.53 O ATOM 391 CB ASN A 25 4.391 3.323 -8.145 1.00 0.64 C ATOM 392 CG ASN A 25 4.745 4.401 -9.159 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.878 5.052 -9.739 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.074 4.529 -9.421 1.00 1.57 N ATOM 0 H ASN A 25 3.059 4.908 -6.726 1.00 0.51 H new ATOM 0 HA ASN A 25 2.326 3.298 -8.822 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.907 3.528 -7.207 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.752 2.359 -8.503 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.393 5.191 -10.129 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.751 3.963 -8.910 1.00 1.57 H new ATOM 401 N VAL A 26 2.424 1.877 -5.891 1.00 0.45 N ATOM 402 CA VAL A 26 2.070 0.706 -5.151 1.00 0.44 C ATOM 403 C VAL A 26 0.642 0.386 -5.432 1.00 0.40 C ATOM 404 O VAL A 26 0.292 -0.778 -5.626 1.00 0.44 O ATOM 405 CB VAL A 26 2.271 0.910 -3.678 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.970 -0.449 -3.024 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.687 1.453 -3.423 1.00 0.62 C ATOM 0 H VAL A 26 2.473 2.711 -5.305 1.00 0.45 H new ATOM 0 HA VAL A 26 2.713 -0.119 -5.458 1.00 0.44 H new ATOM 0 HB VAL A 26 1.609 1.657 -3.240 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.098 -0.370 -1.945 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.944 -0.741 -3.247 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.654 -1.201 -3.416 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.833 1.601 -2.353 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.423 0.739 -3.794 1.00 0.62 H new ATOM 0 HG23 VAL A 26 3.811 2.404 -3.941 1.00 0.62 H new ATOM 417 N LYS A 27 -0.271 1.367 -5.539 1.00 0.40 N ATOM 418 CA LYS A 27 -1.656 1.193 -5.847 1.00 0.41 C ATOM 419 C LYS A 27 -1.813 0.678 -7.237 1.00 0.38 C ATOM 420 O LYS A 27 -2.684 -0.143 -7.517 1.00 0.42 O ATOM 421 CB LYS A 27 -2.515 2.443 -5.591 1.00 0.51 C ATOM 422 CG LYS A 27 -2.390 3.028 -4.183 1.00 0.76 C ATOM 423 CD LYS A 27 -3.133 4.340 -3.918 1.00 0.82 C ATOM 424 CE LYS A 27 -2.859 4.779 -2.478 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.318 6.163 -2.224 1.00 1.11 N ATOM 0 H LYS A 27 -0.024 2.347 -5.401 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.042 0.448 -5.151 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.240 3.211 -6.314 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.560 2.193 -5.774 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.748 2.284 -3.472 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.332 3.187 -3.973 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -2.802 5.109 -4.616 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -4.203 4.206 -4.075 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -3.360 4.099 -1.790 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -1.791 4.708 -2.274 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.271 6.363 -1.204 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -2.707 6.831 -2.736 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.299 6.269 -2.553 1.00 1.11 H new ATOM 439 N ALA A 28 -1.049 1.179 -8.224 1.00 0.39 N ATOM 440 CA ALA A 28 -0.991 0.690 -9.566 1.00 0.39 C ATOM 441 C ALA A 28 -0.719 -0.767 -9.720 1.00 0.36 C ATOM 442 O ALA A 28 -1.314 -1.440 -10.561 1.00 0.42 O ATOM 443 CB ALA A 28 0.087 1.528 -10.273 1.00 0.51 C ATOM 0 H ALA A 28 -0.432 1.977 -8.074 1.00 0.39 H new ATOM 0 HA ALA A 28 -1.982 0.797 -10.007 1.00 0.39 H new ATOM 0 HB1 ALA A 28 0.180 1.202 -11.309 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.196 2.580 -10.248 1.00 0.51 H new ATOM 0 HB3 ALA A 28 1.042 1.397 -9.764 1.00 0.51 H new ATOM 449 N LYS A 29 0.258 -1.204 -8.906 1.00 0.39 N ATOM 450 CA LYS A 29 0.568 -2.588 -8.723 1.00 0.43 C ATOM 451 C LYS A 29 -0.556 -3.380 -8.151 1.00 0.44 C ATOM 452 O LYS A 29 -0.752 -4.540 -8.511 1.00 0.54 O ATOM 453 CB LYS A 29 1.879 -2.801 -7.947 1.00 0.54 C ATOM 454 CG LYS A 29 3.080 -2.470 -8.835 1.00 0.65 C ATOM 455 CD LYS A 29 4.252 -2.244 -7.877 1.00 1.08 C ATOM 456 CE LYS A 29 5.463 -1.623 -8.578 1.00 1.24 C ATOM 457 NZ LYS A 29 6.117 -2.732 -9.309 1.00 1.44 N ATOM 0 H LYS A 29 0.849 -0.577 -8.360 1.00 0.39 H new ATOM 0 HA LYS A 29 0.726 -2.981 -9.727 1.00 0.43 H new ATOM 0 HB2 LYS A 29 1.890 -2.170 -7.058 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.944 -3.834 -7.606 1.00 0.54 H new ATOM 0 HG2 LYS A 29 3.292 -3.285 -9.527 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.889 -1.582 -9.437 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.933 -1.593 -7.063 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.542 -3.195 -7.430 1.00 1.08 H new ATOM 0 HE2 LYS A 29 5.156 -0.831 -9.261 1.00 1.24 H new ATOM 0 HE3 LYS A 29 6.145 -1.174 -7.856 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.859 -2.349 -9.929 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.542 -3.394 -8.628 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 5.410 -3.233 -9.884 1.00 1.44 H new ATOM 471 N ILE A 30 -1.431 -2.829 -7.291 1.00 0.41 N ATOM 472 CA ILE A 30 -2.510 -3.618 -6.785 1.00 0.44 C ATOM 473 C ILE A 30 -3.689 -3.730 -7.689 1.00 0.45 C ATOM 474 O ILE A 30 -4.423 -4.716 -7.725 1.00 0.56 O ATOM 475 CB ILE A 30 -2.992 -3.018 -5.498 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.929 -3.246 -4.411 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.317 -3.603 -4.982 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.942 -2.478 -3.089 1.00 1.32 C ATOM 0 H ILE A 30 -1.396 -1.867 -6.954 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.101 -4.621 -6.668 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.164 -1.962 -5.708 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.960 -4.306 -4.159 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.961 -3.057 -4.874 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.592 -3.113 -4.048 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -5.100 -3.439 -5.722 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -4.200 -4.673 -4.810 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.101 -2.798 -2.474 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.859 -1.410 -3.288 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.875 -2.678 -2.561 1.00 1.32 H new ATOM 490 N GLN A 31 -3.921 -2.651 -8.460 1.00 0.41 N ATOM 491 CA GLN A 31 -4.810 -2.618 -9.579 1.00 0.48 C ATOM 492 C GLN A 31 -4.507 -3.639 -10.620 1.00 0.52 C ATOM 493 O GLN A 31 -5.365 -4.304 -11.198 1.00 0.66 O ATOM 494 CB GLN A 31 -4.831 -1.235 -10.252 1.00 0.52 C ATOM 495 CG GLN A 31 -6.105 -1.050 -11.079 1.00 0.70 C ATOM 496 CD GLN A 31 -6.225 0.348 -11.667 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.181 1.109 -11.527 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.188 0.818 -12.411 1.00 1.43 N ATOM 0 H GLN A 31 -3.463 -1.755 -8.293 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.787 -2.847 -9.153 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.769 -0.456 -9.493 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.957 -1.125 -10.894 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -6.119 -1.782 -11.887 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.973 -1.252 -10.452 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.365 0.235 -12.564 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.233 1.753 -12.815 1.00 1.43 H new ATOM 507 N ASP A 32 -3.212 -3.884 -10.887 1.00 0.50 N ATOM 508 CA ASP A 32 -2.638 -4.951 -11.646 1.00 0.60 C ATOM 509 C ASP A 32 -2.885 -6.267 -10.993 1.00 0.65 C ATOM 510 O ASP A 32 -3.324 -7.199 -11.665 1.00 0.81 O ATOM 511 CB ASP A 32 -1.136 -4.672 -11.828 1.00 0.67 C ATOM 512 CG ASP A 32 -0.388 -5.348 -12.968 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.284 -4.851 -14.122 1.00 1.51 O ATOM 514 OD2 ASP A 32 0.165 -6.448 -12.701 1.00 1.55 O ATOM 0 H ASP A 32 -2.488 -3.261 -10.529 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.110 -5.002 -12.627 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.015 -3.596 -11.949 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.636 -4.947 -10.899 1.00 0.67 H new ATOM 519 N LYS A 33 -2.600 -6.442 -9.690 1.00 0.62 N ATOM 520 CA LYS A 33 -2.652 -7.669 -8.959 1.00 0.73 C ATOM 521 C LYS A 33 -4.057 -8.115 -8.736 1.00 0.69 C ATOM 522 O LYS A 33 -4.540 -9.124 -9.247 1.00 0.83 O ATOM 523 CB LYS A 33 -1.881 -7.511 -7.637 1.00 0.85 C ATOM 524 CG LYS A 33 -1.503 -8.832 -6.963 1.00 1.31 C ATOM 525 CD LYS A 33 -0.517 -9.775 -7.657 1.00 1.71 C ATOM 526 CE LYS A 33 0.868 -9.227 -8.001 1.00 2.26 C ATOM 527 NZ LYS A 33 1.911 -10.176 -8.452 1.00 2.62 N ATOM 0 H LYS A 33 -2.310 -5.661 -9.102 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.173 -8.452 -9.547 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.972 -6.941 -7.827 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.486 -6.925 -6.946 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -1.092 -8.593 -5.982 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.425 -9.389 -6.795 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.383 -10.649 -7.019 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.979 -10.123 -8.581 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.743 -8.476 -8.781 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.248 -8.710 -7.120 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.791 -9.658 -8.647 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 2.082 -10.883 -7.708 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 1.593 -10.656 -9.318 1.00 2.62 H new ATOM 541 N GLU A 34 -4.858 -7.323 -8.000 1.00 0.63 N ATOM 542 CA GLU A 34 -6.162 -7.615 -7.494 1.00 0.67 C ATOM 543 C GLU A 34 -7.300 -7.028 -8.256 1.00 0.69 C ATOM 544 O GLU A 34 -8.365 -7.642 -8.286 1.00 0.95 O ATOM 545 CB GLU A 34 -6.345 -7.042 -6.078 1.00 0.73 C ATOM 546 CG GLU A 34 -5.570 -7.753 -4.967 1.00 0.83 C ATOM 547 CD GLU A 34 -5.891 -9.227 -4.769 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.993 -9.522 -4.234 1.00 1.37 O ATOM 549 OE2 GLU A 34 -5.049 -10.119 -5.063 1.00 1.48 O ATOM 0 H GLU A 34 -4.559 -6.385 -7.735 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.196 -8.703 -7.555 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.047 -5.994 -6.089 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.406 -7.069 -5.830 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.505 -7.658 -5.176 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.758 -7.231 -4.029 1.00 0.83 H new ATOM 556 N GLY A 35 -7.140 -5.813 -8.810 1.00 0.63 N ATOM 557 CA GLY A 35 -8.123 -5.188 -9.639 1.00 0.68 C ATOM 558 C GLY A 35 -8.845 -4.076 -8.957 1.00 0.76 C ATOM 559 O GLY A 35 -9.809 -3.482 -9.438 1.00 1.12 O ATOM 0 H GLY A 35 -6.301 -5.248 -8.677 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.640 -4.802 -10.537 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -8.846 -5.937 -9.963 1.00 0.68 H new ATOM 563 N ILE A 36 -8.258 -3.742 -7.795 1.00 0.70 N ATOM 564 CA ILE A 36 -8.838 -2.688 -7.022 1.00 0.76 C ATOM 565 C ILE A 36 -8.547 -1.336 -7.577 1.00 0.71 C ATOM 566 O ILE A 36 -7.379 -1.171 -7.929 1.00 0.73 O ATOM 567 CB ILE A 36 -8.253 -2.818 -5.648 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.396 -4.199 -4.987 1.00 0.91 C ATOM 569 CG2 ILE A 36 -8.918 -1.699 -4.829 1.00 1.55 C ATOM 570 CD1 ILE A 36 -9.791 -4.760 -4.712 1.00 1.16 C ATOM 0 H ILE A 36 -7.422 -4.176 -7.404 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.924 -2.779 -7.026 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.169 -2.719 -5.702 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -7.873 -4.918 -5.617 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.865 -4.163 -4.036 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.543 -1.725 -3.806 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.685 -0.733 -5.277 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -9.998 -1.845 -4.823 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -9.703 -5.740 -4.244 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -10.329 -4.086 -4.045 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -10.337 -4.854 -5.651 1.00 1.16 H new ATOM 582 N PRO A 37 -9.389 -0.396 -7.890 1.00 0.75 N ATOM 583 CA PRO A 37 -8.936 0.894 -8.326 1.00 0.79 C ATOM 584 C PRO A 37 -8.202 1.749 -7.350 1.00 0.75 C ATOM 585 O PRO A 37 -8.369 1.533 -6.151 1.00 0.75 O ATOM 586 CB PRO A 37 -10.244 1.637 -8.590 1.00 0.95 C ATOM 587 CG PRO A 37 -11.153 1.106 -7.471 1.00 1.02 C ATOM 588 CD PRO A 37 -10.805 -0.388 -7.559 1.00 0.85 C ATOM 0 HA PRO A 37 -8.231 0.727 -9.141 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.117 2.718 -8.532 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.645 1.416 -9.579 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -10.916 1.536 -6.498 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.209 1.303 -7.658 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -10.998 -0.900 -6.616 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.397 -0.892 -8.323 1.00 0.85 H new ATOM 596 N PRO A 38 -7.350 2.668 -7.691 1.00 0.81 N ATOM 597 CA PRO A 38 -6.670 3.376 -6.645 1.00 0.85 C ATOM 598 C PRO A 38 -7.471 4.382 -5.893 1.00 0.89 C ATOM 599 O PRO A 38 -7.054 4.809 -4.819 1.00 0.99 O ATOM 600 CB PRO A 38 -5.454 4.063 -7.263 1.00 1.01 C ATOM 601 CG PRO A 38 -5.086 3.005 -8.315 1.00 1.25 C ATOM 602 CD PRO A 38 -6.433 2.446 -8.798 1.00 0.98 C ATOM 0 HA PRO A 38 -6.414 2.625 -5.897 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -5.696 5.029 -7.705 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.655 4.234 -6.541 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -4.522 3.445 -9.138 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.463 2.220 -7.886 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -6.772 2.956 -9.700 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.356 1.386 -9.041 1.00 0.98 H new ATOM 610 N ASP A 39 -8.690 4.688 -6.374 1.00 0.96 N ATOM 611 CA ASP A 39 -9.591 5.557 -5.683 1.00 1.11 C ATOM 612 C ASP A 39 -9.930 5.022 -4.335 1.00 1.00 C ATOM 613 O ASP A 39 -9.948 5.802 -3.384 1.00 1.14 O ATOM 614 CB ASP A 39 -10.761 5.909 -6.618 1.00 1.39 C ATOM 615 CG ASP A 39 -11.585 7.107 -6.168 1.00 1.73 C ATOM 616 OD1 ASP A 39 -11.134 8.268 -6.356 1.00 2.23 O ATOM 617 OD2 ASP A 39 -12.703 6.923 -5.616 1.00 2.25 O ATOM 0 H ASP A 39 -9.055 4.327 -7.255 1.00 0.96 H new ATOM 0 HA ASP A 39 -9.127 6.514 -5.442 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.367 6.108 -7.615 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -11.417 5.043 -6.702 1.00 1.39 H new ATOM 622 N GLN A 40 -10.218 3.711 -4.244 1.00 0.87 N ATOM 623 CA GLN A 40 -10.609 3.154 -2.986 1.00 0.84 C ATOM 624 C GLN A 40 -9.416 2.908 -2.128 1.00 0.67 C ATOM 625 O GLN A 40 -9.514 2.841 -0.904 1.00 0.80 O ATOM 626 CB GLN A 40 -11.175 1.736 -3.169 1.00 0.95 C ATOM 627 CG GLN A 40 -12.631 1.751 -3.640 1.00 1.32 C ATOM 628 CD GLN A 40 -13.177 0.389 -3.232 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.868 -0.576 -3.930 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.842 0.211 -2.060 1.00 2.02 N ATOM 0 H GLN A 40 -10.182 3.050 -5.020 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.322 3.859 -2.559 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -10.566 1.194 -3.893 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -11.106 1.194 -2.226 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -13.192 2.560 -3.172 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.698 1.899 -4.718 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -14.094 1.018 -1.489 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.089 -0.729 -1.752 1.00 2.02 H new ATOM 639 N GLN A 41 -8.212 2.624 -2.657 1.00 0.56 N ATOM 640 CA GLN A 41 -7.091 2.237 -1.858 1.00 0.51 C ATOM 641 C GLN A 41 -6.460 3.193 -0.905 1.00 0.49 C ATOM 642 O GLN A 41 -5.842 4.182 -1.297 1.00 0.65 O ATOM 643 CB GLN A 41 -6.008 1.867 -2.885 1.00 0.67 C ATOM 644 CG GLN A 41 -6.417 0.589 -3.620 1.00 0.69 C ATOM 645 CD GLN A 41 -5.360 0.061 -4.579 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.259 -0.197 -4.096 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.595 -0.027 -5.916 1.00 0.61 N ATOM 0 H GLN A 41 -8.014 2.664 -3.657 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.483 1.471 -1.189 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.873 2.681 -3.597 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.051 1.721 -2.384 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.645 -0.183 -2.885 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.335 0.780 -4.176 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.519 0.194 -6.287 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.847 -0.314 -6.548 1.00 0.61 H new ATOM 656 N ARG A 42 -6.615 3.055 0.424 1.00 0.47 N ATOM 657 CA ARG A 42 -5.891 3.840 1.375 1.00 0.55 C ATOM 658 C ARG A 42 -4.760 3.055 1.946 1.00 0.46 C ATOM 659 O ARG A 42 -4.984 1.915 2.350 1.00 0.52 O ATOM 660 CB ARG A 42 -6.838 4.146 2.548 1.00 0.73 C ATOM 661 CG ARG A 42 -7.847 5.140 1.970 1.00 1.04 C ATOM 662 CD ARG A 42 -8.741 5.741 3.057 1.00 1.28 C ATOM 663 NE ARG A 42 -9.001 7.162 2.692 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.629 8.061 3.504 1.00 2.19 C ATOM 665 NH1 ARG A 42 -10.335 7.638 4.593 1.00 2.34 N ATOM 666 NH2 ARG A 42 -9.646 9.405 3.265 1.00 2.78 N ATOM 0 H ARG A 42 -7.257 2.384 0.847 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.519 4.738 0.883 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.331 3.243 2.907 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -6.299 4.573 3.394 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -7.315 5.939 1.454 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -8.466 4.638 1.227 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -9.677 5.188 3.132 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -8.255 5.679 4.031 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.689 7.484 1.776 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -10.396 6.642 4.806 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.801 8.318 5.194 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -9.173 9.783 2.444 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -10.132 10.031 3.907 1.00 2.78 H new ATOM 680 N LEU A 43 -3.548 3.593 2.171 1.00 0.46 N ATOM 681 CA LEU A 43 -2.515 2.781 2.734 1.00 0.42 C ATOM 682 C LEU A 43 -2.138 3.232 4.104 1.00 0.43 C ATOM 683 O LEU A 43 -2.102 4.440 4.333 1.00 0.55 O ATOM 684 CB LEU A 43 -1.289 2.640 1.817 1.00 0.55 C ATOM 685 CG LEU A 43 -1.478 1.748 0.579 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.358 1.966 -0.452 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.697 0.268 0.935 1.00 1.12 C ATOM 0 H LEU A 43 -3.288 4.559 1.971 1.00 0.46 H new ATOM 0 HA LEU A 43 -2.936 1.780 2.826 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.992 3.634 1.483 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.463 2.242 2.406 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.405 2.063 0.100 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.525 1.319 -1.313 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.358 3.007 -0.775 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.604 1.727 0.000 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.824 -0.311 0.020 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.833 -0.106 1.484 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.590 0.171 1.553 1.00 1.12 H new ATOM 699 N ILE A 44 -1.862 2.304 5.036 1.00 0.42 N ATOM 700 CA ILE A 44 -1.347 2.614 6.334 1.00 0.46 C ATOM 701 C ILE A 44 -0.136 1.799 6.634 1.00 0.42 C ATOM 702 O ILE A 44 -0.187 0.629 6.260 1.00 0.53 O ATOM 703 CB ILE A 44 -2.336 2.248 7.401 1.00 0.58 C ATOM 704 CG1 ILE A 44 -3.825 2.366 7.036 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.032 2.962 8.728 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.302 3.770 6.668 1.00 1.27 C ATOM 0 H ILE A 44 -2.001 1.305 4.882 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.128 3.682 6.329 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.184 1.175 7.518 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.030 1.700 6.198 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.417 2.009 7.879 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -2.770 2.671 9.475 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.037 2.681 9.073 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.073 4.041 8.578 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.365 3.742 6.428 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -4.138 4.442 7.510 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.744 4.129 5.803 1.00 1.27 H new ATOM 718 N PHE A 45 0.926 2.376 7.225 1.00 0.42 N ATOM 719 CA PHE A 45 2.085 1.633 7.613 1.00 0.46 C ATOM 720 C PHE A 45 2.190 1.697 9.098 1.00 0.68 C ATOM 721 O PHE A 45 2.278 0.688 9.795 1.00 1.50 O ATOM 722 CB PHE A 45 3.200 2.434 6.921 1.00 0.56 C ATOM 723 CG PHE A 45 4.535 1.809 7.143 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.693 0.443 7.156 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.623 2.617 7.372 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.949 -0.100 7.293 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.868 2.090 7.624 1.00 1.33 C ATOM 728 CZ PHE A 45 6.994 0.721 7.647 1.00 1.02 C ATOM 0 H PHE A 45 0.981 3.372 7.437 1.00 0.42 H new ATOM 0 HA PHE A 45 2.099 0.577 7.345 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.998 2.494 5.852 1.00 0.56 H new ATOM 0 HB3 PHE A 45 3.207 3.455 7.302 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.832 -0.202 7.059 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.497 3.690 7.354 1.00 1.19 H new ATOM 0 HE1 PHE A 45 6.112 -1.154 7.125 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.720 2.731 7.798 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.933 0.281 7.949 1.00 1.02 H new ATOM 738 N ALA A 46 2.202 2.917 9.664 1.00 0.81 N ATOM 739 CA ALA A 46 2.258 3.097 11.082 1.00 0.96 C ATOM 740 C ALA A 46 1.125 3.864 11.671 1.00 0.97 C ATOM 741 O ALA A 46 0.220 3.258 12.244 1.00 1.21 O ATOM 742 CB ALA A 46 3.648 3.684 11.382 1.00 1.20 C ATOM 0 H ALA A 46 2.173 3.787 9.133 1.00 0.81 H new ATOM 0 HA ALA A 46 2.129 2.137 11.581 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.751 3.845 12.455 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.417 2.990 11.043 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.762 4.634 10.860 1.00 1.20 H new ATOM 748 N GLY A 47 1.051 5.201 11.550 1.00 0.99 N ATOM 749 CA GLY A 47 -0.008 6.001 12.081 1.00 1.10 C ATOM 750 C GLY A 47 -0.684 6.865 11.073 1.00 1.03 C ATOM 751 O GLY A 47 -1.902 7.023 11.137 1.00 1.30 O ATOM 0 H GLY A 47 1.760 5.748 11.061 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.750 5.346 12.537 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.391 6.632 12.875 1.00 1.10 H new ATOM 755 N LYS A 48 0.032 7.562 10.173 1.00 0.98 N ATOM 756 CA LYS A 48 -0.626 8.339 9.169 1.00 1.05 C ATOM 757 C LYS A 48 -0.869 7.615 7.889 1.00 0.84 C ATOM 758 O LYS A 48 -0.216 6.638 7.525 1.00 0.81 O ATOM 759 CB LYS A 48 0.337 9.509 8.906 1.00 1.42 C ATOM 760 CG LYS A 48 0.600 10.401 10.122 1.00 1.61 C ATOM 761 CD LYS A 48 1.790 11.289 9.756 1.00 1.87 C ATOM 762 CE LYS A 48 2.308 12.261 10.818 1.00 2.22 C ATOM 763 NZ LYS A 48 1.220 12.642 11.747 1.00 2.55 N ATOM 0 H LYS A 48 1.051 7.588 10.139 1.00 0.98 H new ATOM 0 HA LYS A 48 -1.617 8.627 9.521 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.287 9.108 8.553 1.00 1.42 H new ATOM 0 HB3 LYS A 48 -0.069 10.123 8.102 1.00 1.42 H new ATOM 0 HG2 LYS A 48 -0.277 11.004 10.358 1.00 1.61 H new ATOM 0 HG3 LYS A 48 0.821 9.800 11.004 1.00 1.61 H new ATOM 0 HD2 LYS A 48 2.616 10.639 9.465 1.00 1.87 H new ATOM 0 HD3 LYS A 48 1.516 11.870 8.875 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.124 11.800 11.374 1.00 2.22 H new ATOM 0 HE3 LYS A 48 2.713 13.152 10.338 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 1.545 13.413 12.364 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 0.393 12.960 11.202 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 0.956 11.821 12.328 1.00 2.55 H new ATOM 777 N GLN A 49 -1.954 8.082 7.245 1.00 0.84 N ATOM 778 CA GLN A 49 -2.404 7.611 5.972 1.00 0.80 C ATOM 779 C GLN A 49 -1.681 8.275 4.851 1.00 0.72 C ATOM 780 O GLN A 49 -1.639 9.493 4.680 1.00 0.83 O ATOM 781 CB GLN A 49 -3.911 7.894 5.860 1.00 1.03 C ATOM 782 CG GLN A 49 -4.620 7.570 4.543 1.00 1.67 C ATOM 783 CD GLN A 49 -5.910 8.365 4.396 1.00 1.92 C ATOM 784 OE1 GLN A 49 -6.837 8.234 5.192 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.990 9.208 3.332 1.00 2.48 N ATOM 0 H GLN A 49 -2.543 8.821 7.629 1.00 0.84 H new ATOM 0 HA GLN A 49 -2.203 6.542 5.900 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -4.412 7.337 6.652 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -4.066 8.953 6.068 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.957 7.792 3.707 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.841 6.504 4.500 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.203 9.294 2.689 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.837 9.754 3.177 1.00 2.48 H new ATOM 794 N LEU A 50 -1.041 7.413 4.040 1.00 0.69 N ATOM 795 CA LEU A 50 -0.008 7.773 3.118 1.00 0.66 C ATOM 796 C LEU A 50 -0.503 8.400 1.861 1.00 0.72 C ATOM 797 O LEU A 50 -1.452 7.934 1.233 1.00 0.90 O ATOM 798 CB LEU A 50 0.892 6.656 2.566 1.00 0.65 C ATOM 799 CG LEU A 50 1.100 5.512 3.574 1.00 0.64 C ATOM 800 CD1 LEU A 50 1.812 4.317 2.917 1.00 0.77 C ATOM 801 CD2 LEU A 50 1.981 5.996 4.738 1.00 0.74 C ATOM 0 H LEU A 50 -1.255 6.416 4.027 1.00 0.69 H new ATOM 0 HA LEU A 50 0.549 8.435 3.781 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.450 6.256 1.654 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.860 7.076 2.293 1.00 0.65 H new ATOM 0 HG LEU A 50 0.116 5.205 3.929 1.00 0.64 H new ATOM 0 HD11 LEU A 50 1.946 3.524 3.653 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.210 3.945 2.088 1.00 0.77 H new ATOM 0 HD13 LEU A 50 2.786 4.634 2.544 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.125 5.182 5.448 1.00 0.74 H new ATOM 0 HD22 LEU A 50 2.949 6.317 4.353 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.495 6.833 5.239 1.00 0.74 H new ATOM 813 N GLU A 51 0.143 9.525 1.507 1.00 0.70 N ATOM 814 CA GLU A 51 -0.190 10.238 0.313 1.00 0.76 C ATOM 815 C GLU A 51 0.523 9.781 -0.913 1.00 0.77 C ATOM 816 O GLU A 51 1.581 9.180 -0.729 1.00 1.23 O ATOM 817 CB GLU A 51 0.017 11.755 0.457 1.00 0.88 C ATOM 818 CG GLU A 51 1.443 12.051 0.924 1.00 1.35 C ATOM 819 CD GLU A 51 1.736 13.532 1.121 1.00 1.46 C ATOM 820 OE1 GLU A 51 1.107 14.204 1.982 1.00 1.94 O ATOM 821 OE2 GLU A 51 2.558 13.991 0.284 1.00 1.89 O ATOM 0 H GLU A 51 0.899 9.942 2.050 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.248 10.011 0.181 1.00 0.76 H new ATOM 0 HB2 GLU A 51 -0.171 12.247 -0.497 1.00 0.88 H new ATOM 0 HB3 GLU A 51 -0.699 12.161 1.171 1.00 0.88 H new ATOM 0 HG2 GLU A 51 1.623 11.528 1.863 1.00 1.35 H new ATOM 0 HG3 GLU A 51 2.144 11.646 0.194 1.00 1.35 H new ATOM 828 N ASP A 52 0.021 9.980 -2.145 1.00 0.66 N ATOM 829 CA ASP A 52 0.505 9.470 -3.390 1.00 0.65 C ATOM 830 C ASP A 52 1.830 9.982 -3.837 1.00 0.60 C ATOM 831 O ASP A 52 2.697 9.167 -4.146 1.00 0.62 O ATOM 832 CB ASP A 52 -0.629 9.754 -4.390 1.00 0.81 C ATOM 833 CG ASP A 52 -1.934 9.130 -3.914 1.00 0.95 C ATOM 834 OD1 ASP A 52 -1.961 7.891 -3.688 1.00 1.44 O ATOM 835 OD2 ASP A 52 -2.831 9.940 -3.558 1.00 1.56 O ATOM 0 H ASP A 52 -0.809 10.558 -2.279 1.00 0.66 H new ATOM 0 HA ASP A 52 0.728 8.407 -3.295 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.756 10.830 -4.508 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.365 9.355 -5.370 1.00 0.81 H new ATOM 840 N GLY A 53 2.118 11.296 -3.834 1.00 0.68 N ATOM 841 CA GLY A 53 3.386 11.889 -4.126 1.00 0.73 C ATOM 842 C GLY A 53 4.560 11.888 -3.208 1.00 0.72 C ATOM 843 O GLY A 53 5.365 12.800 -3.032 1.00 0.97 O ATOM 0 H GLY A 53 1.410 11.995 -3.610 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.728 11.425 -5.051 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.183 12.936 -4.351 1.00 0.73 H new ATOM 847 N ARG A 54 4.718 10.736 -2.531 1.00 0.64 N ATOM 848 CA ARG A 54 5.851 10.401 -1.726 1.00 0.63 C ATOM 849 C ARG A 54 6.203 8.969 -1.941 1.00 0.59 C ATOM 850 O ARG A 54 5.431 8.186 -2.493 1.00 0.62 O ATOM 851 CB ARG A 54 5.564 10.633 -0.233 1.00 0.69 C ATOM 852 CG ARG A 54 5.465 12.122 0.105 1.00 0.82 C ATOM 853 CD ARG A 54 5.401 12.285 1.626 1.00 1.18 C ATOM 854 NE ARG A 54 5.740 13.705 1.926 1.00 1.50 N ATOM 855 CZ ARG A 54 6.291 14.075 3.117 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.097 13.365 3.959 1.00 2.48 N ATOM 857 NH2 ARG A 54 6.006 15.344 3.535 1.00 2.49 N ATOM 0 H ARG A 54 4.015 9.997 -2.547 1.00 0.64 H new ATOM 0 HA ARG A 54 6.681 11.044 -2.020 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.633 10.136 0.039 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.354 10.177 0.364 1.00 0.69 H new ATOM 0 HG2 ARG A 54 6.326 12.657 -0.295 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.578 12.555 -0.358 1.00 0.82 H new ATOM 0 HD2 ARG A 54 4.407 12.039 1.999 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.102 11.609 2.116 1.00 1.18 H new ATOM 0 HE ARG A 54 5.555 14.419 1.222 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.366 12.410 3.723 1.00 2.48 H new ATOM 0 HH12 ARG A 54 7.431 13.790 4.824 1.00 2.48 H new ATOM 0 HH21 ARG A 54 5.414 15.948 2.965 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.385 15.687 4.417 1.00 2.49 H new ATOM 871 N THR A 55 7.517 8.744 -1.767 1.00 0.63 N ATOM 872 CA THR A 55 8.074 7.445 -1.989 1.00 0.61 C ATOM 873 C THR A 55 8.104 6.596 -0.765 1.00 0.59 C ATOM 874 O THR A 55 7.957 7.026 0.378 1.00 0.64 O ATOM 875 CB THR A 55 9.492 7.426 -2.479 1.00 0.68 C ATOM 876 OG1 THR A 55 10.277 8.261 -1.639 1.00 0.75 O ATOM 877 CG2 THR A 55 9.468 7.929 -3.932 1.00 0.76 C ATOM 0 H THR A 55 8.189 9.454 -1.475 1.00 0.63 H new ATOM 0 HA THR A 55 7.397 7.063 -2.753 1.00 0.61 H new ATOM 0 HB THR A 55 9.931 6.429 -2.450 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.108 7.799 -1.403 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.482 7.933 -4.333 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.842 7.271 -4.535 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.063 8.941 -3.960 1.00 0.76 H new ATOM 885 N LEU A 56 8.186 5.259 -0.883 1.00 0.58 N ATOM 886 CA LEU A 56 8.402 4.261 0.118 1.00 0.59 C ATOM 887 C LEU A 56 9.571 4.686 0.939 1.00 0.64 C ATOM 888 O LEU A 56 9.465 4.658 2.165 1.00 0.70 O ATOM 889 CB LEU A 56 8.588 2.902 -0.577 1.00 0.60 C ATOM 890 CG LEU A 56 7.302 2.272 -1.137 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.508 1.754 -2.572 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.731 1.236 -0.153 1.00 1.03 C ATOM 0 H LEU A 56 8.087 4.827 -1.802 1.00 0.58 H new ATOM 0 HA LEU A 56 7.554 4.149 0.794 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.299 3.024 -1.394 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.035 2.207 0.134 1.00 0.60 H new ATOM 0 HG LEU A 56 6.535 3.041 -1.229 1.00 0.63 H new ATOM 0 HD11 LEU A 56 6.580 1.315 -2.937 1.00 1.05 H new ATOM 0 HD12 LEU A 56 7.797 2.582 -3.220 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.293 0.998 -2.577 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.821 0.802 -0.568 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.466 0.448 0.013 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.501 1.723 0.795 1.00 1.03 H new ATOM 904 N SER A 57 10.715 5.086 0.357 1.00 0.68 N ATOM 905 CA SER A 57 11.894 5.563 1.010 1.00 0.75 C ATOM 906 C SER A 57 11.760 6.734 1.922 1.00 0.76 C ATOM 907 O SER A 57 12.262 6.759 3.045 1.00 0.84 O ATOM 908 CB SER A 57 13.065 5.771 0.034 1.00 0.84 C ATOM 909 OG SER A 57 12.776 6.784 -0.918 1.00 1.19 O ATOM 0 H SER A 57 10.823 5.074 -0.657 1.00 0.68 H new ATOM 0 HA SER A 57 12.110 4.735 1.685 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.962 6.040 0.592 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.280 4.836 -0.483 1.00 0.84 H new ATOM 0 HG SER A 57 13.540 6.893 -1.522 1.00 1.19 H new ATOM 915 N ASP A 58 10.939 7.734 1.555 1.00 0.75 N ATOM 916 CA ASP A 58 10.566 8.842 2.378 1.00 0.78 C ATOM 917 C ASP A 58 10.009 8.422 3.694 1.00 0.77 C ATOM 918 O ASP A 58 10.553 8.800 4.731 1.00 0.86 O ATOM 919 CB ASP A 58 9.565 9.765 1.660 1.00 0.83 C ATOM 920 CG ASP A 58 9.641 11.175 2.228 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.659 11.885 2.015 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.679 11.649 2.890 1.00 1.90 O ATOM 0 H ASP A 58 10.511 7.771 0.630 1.00 0.75 H new ATOM 0 HA ASP A 58 11.487 9.393 2.569 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.780 9.784 0.592 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.554 9.374 1.774 1.00 0.83 H new ATOM 927 N TYR A 59 8.936 7.614 3.636 1.00 0.72 N ATOM 928 CA TYR A 59 8.207 7.036 4.721 1.00 0.73 C ATOM 929 C TYR A 59 8.981 6.085 5.569 1.00 0.76 C ATOM 930 O TYR A 59 8.583 5.681 6.661 1.00 0.89 O ATOM 931 CB TYR A 59 6.895 6.389 4.247 1.00 0.73 C ATOM 932 CG TYR A 59 5.750 7.335 4.133 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.169 7.935 5.226 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.344 7.734 2.881 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.129 8.823 5.083 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.243 8.541 2.718 1.00 0.70 C ATOM 937 CZ TYR A 59 3.637 9.086 3.826 1.00 0.74 C ATOM 938 OH TYR A 59 2.562 9.979 3.632 1.00 0.86 O ATOM 0 H TYR A 59 8.541 7.339 2.736 1.00 0.72 H new ATOM 0 HA TYR A 59 7.979 7.884 5.367 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.064 5.923 3.276 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.625 5.593 4.941 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.537 7.704 6.215 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.898 7.409 2.013 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.703 9.309 5.948 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.858 8.745 1.730 1.00 0.70 H new ATOM 0 HH TYR A 59 2.910 10.886 3.501 1.00 0.86 H new ATOM 948 N ASN A 60 10.116 5.667 4.981 1.00 0.74 N ATOM 949 CA ASN A 60 11.103 4.769 5.495 1.00 0.79 C ATOM 950 C ASN A 60 10.606 3.368 5.594 1.00 0.75 C ATOM 951 O ASN A 60 10.569 2.712 6.634 1.00 0.86 O ATOM 952 CB ASN A 60 11.711 5.370 6.774 1.00 0.95 C ATOM 953 CG ASN A 60 13.020 4.645 7.050 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.636 4.079 6.148 1.00 1.84 O ATOM 955 ND2 ASN A 60 13.498 4.712 8.321 1.00 1.83 N ATOM 0 H ASN A 60 10.366 5.994 4.048 1.00 0.74 H new ATOM 0 HA ASN A 60 11.927 4.666 4.789 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.885 6.439 6.649 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.026 5.255 7.614 1.00 0.95 H new ATOM 0 HD21 ASN A 60 14.395 4.285 8.552 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.960 5.190 9.044 1.00 1.83 H new ATOM 962 N ILE A 61 10.044 2.844 4.491 1.00 0.67 N ATOM 963 CA ILE A 61 9.549 1.505 4.397 1.00 0.65 C ATOM 964 C ILE A 61 10.649 0.641 3.887 1.00 0.66 C ATOM 965 O ILE A 61 11.146 0.913 2.795 1.00 0.75 O ATOM 966 CB ILE A 61 8.267 1.377 3.629 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.207 2.359 4.157 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.799 -0.087 3.583 1.00 0.72 C ATOM 969 CD1 ILE A 61 5.833 2.340 3.491 1.00 0.82 C ATOM 0 H ILE A 61 9.929 3.375 3.628 1.00 0.67 H new ATOM 0 HA ILE A 61 9.259 1.164 5.391 1.00 0.65 H new ATOM 0 HB ILE A 61 8.441 1.664 2.592 1.00 0.63 H new ATOM 0 HG12 ILE A 61 7.068 2.164 5.220 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.610 3.368 4.068 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.868 -0.154 3.021 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.561 -0.697 3.098 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.637 -0.449 4.598 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.189 3.082 3.964 1.00 0.82 H new ATOM 0 HD12 ILE A 61 5.939 2.574 2.432 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.389 1.351 3.602 1.00 0.82 H new ATOM 981 N GLN A 62 10.997 -0.404 4.658 1.00 0.67 N ATOM 982 CA GLN A 62 12.108 -1.263 4.386 1.00 0.70 C ATOM 983 C GLN A 62 11.668 -2.394 3.522 1.00 0.62 C ATOM 984 O GLN A 62 10.542 -2.428 3.029 1.00 0.64 O ATOM 985 CB GLN A 62 12.753 -1.798 5.676 1.00 0.85 C ATOM 986 CG GLN A 62 13.114 -0.816 6.793 1.00 1.27 C ATOM 987 CD GLN A 62 13.475 -1.572 8.064 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.555 -2.158 8.138 1.00 2.08 O ATOM 989 NE2 GLN A 62 12.507 -1.692 9.011 1.00 2.16 N ATOM 0 H GLN A 62 10.486 -0.661 5.503 1.00 0.67 H new ATOM 0 HA GLN A 62 12.865 -0.676 3.866 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.076 -2.540 6.098 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.665 -2.323 5.393 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.952 -0.193 6.482 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.274 -0.148 6.985 1.00 1.27 H new ATOM 0 HE21 GLN A 62 11.627 -1.187 8.908 1.00 2.16 H new ATOM 0 HE22 GLN A 62 12.661 -2.287 9.825 1.00 2.16 H new ATOM 998 N LYS A 63 12.572 -3.386 3.432 1.00 0.64 N ATOM 999 CA LYS A 63 12.378 -4.652 2.797 1.00 0.62 C ATOM 1000 C LYS A 63 11.530 -5.441 3.734 1.00 0.59 C ATOM 1001 O LYS A 63 11.688 -5.440 4.954 1.00 0.66 O ATOM 1002 CB LYS A 63 13.716 -5.413 2.798 1.00 0.74 C ATOM 1003 CG LYS A 63 13.663 -6.847 2.268 1.00 0.89 C ATOM 1004 CD LYS A 63 15.063 -7.451 2.398 1.00 1.11 C ATOM 1005 CE LYS A 63 15.124 -8.956 2.132 1.00 1.47 C ATOM 1006 NZ LYS A 63 14.817 -9.751 3.342 1.00 2.12 N ATOM 0 H LYS A 63 13.506 -3.295 3.833 1.00 0.64 H new ATOM 0 HA LYS A 63 11.971 -4.523 1.794 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.433 -4.851 2.201 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.099 -5.436 3.818 1.00 0.74 H new ATOM 0 HG2 LYS A 63 12.940 -7.436 2.833 1.00 0.89 H new ATOM 0 HG3 LYS A 63 13.339 -6.857 1.227 1.00 0.89 H new ATOM 0 HD2 LYS A 63 15.731 -6.943 1.703 1.00 1.11 H new ATOM 0 HD3 LYS A 63 15.439 -7.255 3.402 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.418 -9.212 1.342 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.118 -9.219 1.769 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 15.681 -10.224 3.675 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 14.456 -9.123 4.088 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.097 -10.466 3.114 1.00 2.12 H new ATOM 1020 N GLU A 64 10.535 -6.180 3.212 1.00 0.57 N ATOM 1021 CA GLU A 64 9.601 -7.067 3.834 1.00 0.58 C ATOM 1022 C GLU A 64 8.872 -6.347 4.916 1.00 0.56 C ATOM 1023 O GLU A 64 8.812 -6.824 6.048 1.00 0.70 O ATOM 1024 CB GLU A 64 10.313 -8.327 4.352 1.00 0.72 C ATOM 1025 CG GLU A 64 10.638 -9.329 3.242 1.00 0.96 C ATOM 1026 CD GLU A 64 11.493 -10.510 3.683 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.106 -11.180 4.676 1.00 1.71 O ATOM 1028 OE2 GLU A 64 12.467 -10.911 2.993 1.00 1.69 O ATOM 0 H GLU A 64 10.366 -6.146 2.207 1.00 0.57 H new ATOM 0 HA GLU A 64 8.868 -7.399 3.099 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.236 -8.036 4.853 1.00 0.72 H new ATOM 0 HB3 GLU A 64 9.684 -8.812 5.099 1.00 0.72 H new ATOM 0 HG2 GLU A 64 9.704 -9.708 2.828 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.153 -8.805 2.437 1.00 0.96 H new ATOM 1035 N SER A 65 8.281 -5.172 4.634 1.00 0.51 N ATOM 1036 CA SER A 65 7.583 -4.408 5.621 1.00 0.51 C ATOM 1037 C SER A 65 6.137 -4.648 5.349 1.00 0.43 C ATOM 1038 O SER A 65 5.832 -5.028 4.219 1.00 0.50 O ATOM 1039 CB SER A 65 7.802 -2.904 5.389 1.00 0.65 C ATOM 1040 OG SER A 65 9.146 -2.722 5.811 1.00 1.04 O ATOM 0 H SER A 65 8.288 -4.746 3.707 1.00 0.51 H new ATOM 0 HA SER A 65 7.915 -4.685 6.622 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.664 -2.630 4.343 1.00 0.65 H new ATOM 0 HB3 SER A 65 7.108 -2.298 5.971 1.00 0.65 H new ATOM 0 HG SER A 65 9.194 -1.967 6.434 1.00 1.04 H new ATOM 1046 N THR A 66 5.280 -4.606 6.383 1.00 0.45 N ATOM 1047 CA THR A 66 3.867 -4.795 6.261 1.00 0.45 C ATOM 1048 C THR A 66 3.114 -3.510 6.275 1.00 0.43 C ATOM 1049 O THR A 66 3.116 -2.740 7.234 1.00 0.58 O ATOM 1050 CB THR A 66 3.373 -5.731 7.325 1.00 0.61 C ATOM 1051 OG1 THR A 66 3.935 -7.032 7.235 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.875 -6.009 7.116 1.00 0.78 C ATOM 0 H THR A 66 5.582 -4.434 7.342 1.00 0.45 H new ATOM 0 HA THR A 66 3.682 -5.245 5.286 1.00 0.45 H new ATOM 0 HB THR A 66 3.631 -5.242 8.264 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.577 -7.594 7.954 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.520 -6.689 7.890 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.320 -5.073 7.173 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.722 -6.463 6.137 1.00 0.78 H new ATOM 1060 N LEU A 67 2.408 -3.234 5.162 1.00 0.38 N ATOM 1061 CA LEU A 67 1.468 -2.171 4.994 1.00 0.38 C ATOM 1062 C LEU A 67 0.122 -2.799 5.106 1.00 0.37 C ATOM 1063 O LEU A 67 -0.058 -3.981 4.818 1.00 0.50 O ATOM 1064 CB LEU A 67 1.758 -1.481 3.650 1.00 0.46 C ATOM 1065 CG LEU A 67 2.945 -0.518 3.476 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.282 -1.250 3.685 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.890 0.064 2.053 1.00 1.31 C ATOM 0 H LEU A 67 2.504 -3.798 4.318 1.00 0.38 H new ATOM 0 HA LEU A 67 1.531 -1.382 5.743 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.881 -2.271 2.909 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.859 -0.927 3.379 1.00 0.46 H new ATOM 0 HG LEU A 67 2.877 0.277 4.219 1.00 0.65 H new ATOM 0 HD11 LEU A 67 5.105 -0.547 3.557 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.315 -1.667 4.691 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.374 -2.054 2.955 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.724 0.751 1.908 1.00 1.31 H new ATOM 0 HD22 LEU A 67 2.956 -0.745 1.326 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.951 0.600 1.915 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.880 -2.067 5.626 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.274 -2.339 5.796 1.00 0.37 C ATOM 1081 C HIS A 68 -3.077 -1.704 4.713 1.00 0.35 C ATOM 1082 O HIS A 68 -2.811 -0.562 4.342 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.863 -1.922 7.155 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.947 -2.255 8.294 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.969 -1.386 8.733 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.774 -3.421 8.974 1.00 1.48 C ATOM 1087 CE1 HIS A 68 -0.210 -2.111 9.598 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.652 -3.343 9.772 1.00 1.51 N ATOM 0 H HIS A 68 -0.670 -1.135 5.983 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.339 -3.426 5.750 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -3.060 -0.850 7.150 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.821 -2.421 7.303 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.421 -4.282 8.900 1.00 1.48 H new ATOM 0 HE1 HIS A 68 0.666 -1.718 10.093 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.253 -4.072 10.363 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.966 -2.487 4.076 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.646 -1.866 2.982 1.00 0.38 C ATOM 1098 C LEU A 69 -6.050 -1.660 3.436 1.00 0.41 C ATOM 1099 O LEU A 69 -6.771 -2.606 3.746 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.571 -2.869 1.820 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.544 -2.603 0.659 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.400 -1.198 0.050 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.370 -3.658 -0.446 1.00 1.14 C ATOM 0 H LEU A 69 -4.200 -3.457 4.288 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.225 -0.911 2.666 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.554 -2.870 1.427 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.762 -3.868 2.211 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.544 -2.668 1.088 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.116 -1.079 -0.763 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.593 -0.448 0.817 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.389 -1.071 -0.336 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.067 -3.452 -1.258 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.349 -3.622 -0.826 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.570 -4.649 -0.038 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.445 -0.377 3.531 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.797 -0.014 3.824 1.00 0.56 C ATOM 1117 C VAL A 70 -8.475 0.352 2.550 1.00 0.55 C ATOM 1118 O VAL A 70 -7.991 1.183 1.783 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.709 1.157 4.758 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.108 1.706 5.083 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.007 0.854 6.093 1.00 0.97 C ATOM 0 H VAL A 70 -5.819 0.418 3.403 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.370 -0.821 4.281 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.105 1.888 4.220 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.017 2.554 5.762 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.595 2.028 4.163 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.704 0.925 5.555 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.988 1.755 6.706 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.549 0.068 6.619 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.986 0.524 5.901 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.672 -0.205 2.295 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.567 0.034 1.206 1.00 0.84 C ATOM 1133 C LEU A 71 -11.496 1.133 1.594 1.00 0.85 C ATOM 1134 O LEU A 71 -12.247 0.965 2.554 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.363 -1.165 0.665 1.00 1.26 C ATOM 1136 CG LEU A 71 -10.469 -2.097 -0.170 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -11.300 -3.343 -0.522 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -9.970 -1.445 -1.470 1.00 2.78 C ATOM 0 H LEU A 71 -10.054 -0.906 2.930 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.922 0.296 0.367 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.796 -1.721 1.496 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.192 -0.808 0.053 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.585 -2.341 0.419 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -10.695 -4.028 -1.116 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.616 -3.840 0.395 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.178 -3.045 -1.095 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.345 -2.152 -2.015 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.823 -1.165 -2.087 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.388 -0.555 -1.231 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.364 2.297 0.934 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.150 3.478 1.116 1.00 1.10 C ATOM 1152 C ARG A 72 -13.535 3.284 0.604 1.00 1.35 C ATOM 1153 O ARG A 72 -13.829 2.909 -0.529 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.579 4.742 0.451 1.00 1.34 C ATOM 1155 CG ARG A 72 -12.372 5.993 0.837 1.00 1.65 C ATOM 1156 CD ARG A 72 -11.589 7.190 0.294 1.00 1.99 C ATOM 1157 NE ARG A 72 -12.345 8.419 0.666 1.00 2.54 N ATOM 1158 CZ ARG A 72 -11.792 9.660 0.537 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -10.734 10.061 -0.226 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -12.476 10.676 1.142 1.00 3.75 N ATOM 0 H ARG A 72 -10.650 2.421 0.216 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.139 3.638 2.194 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -10.536 4.868 0.743 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -11.594 4.622 -0.632 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -13.376 5.962 0.413 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.485 6.062 1.919 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -10.584 7.215 0.715 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -11.480 7.119 -0.788 1.00 1.99 H new ATOM 0 HE ARG A 72 -13.296 8.331 1.025 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -10.240 9.385 -0.808 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -10.437 11.037 -0.214 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -13.340 10.479 1.648 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -12.123 11.631 1.088 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.541 3.589 1.444 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.859 3.776 0.923 1.00 1.93 C ATOM 1176 C LEU A 73 -16.114 5.241 0.829 1.00 2.13 C ATOM 1177 O LEU A 73 -16.080 5.757 -0.286 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.882 3.086 1.841 1.00 2.23 C ATOM 1179 CG LEU A 73 -16.745 1.562 1.996 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -17.818 0.961 2.919 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -16.920 0.851 0.643 1.00 3.14 C ATOM 0 H LEU A 73 -14.448 3.703 2.453 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.953 3.331 -0.067 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.812 3.537 2.831 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.881 3.302 1.462 1.00 2.23 H new ATOM 0 HG LEU A 73 -15.751 1.410 2.416 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -17.673 -0.117 2.992 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.736 1.406 3.911 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -18.807 1.167 2.510 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -16.818 -0.225 0.782 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -17.908 1.073 0.240 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -16.158 1.201 -0.053 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.259 5.902 1.991 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.393 7.317 2.152 1.00 2.55 C ATOM 1195 C ARG A 74 -15.184 7.711 2.928 1.00 2.58 C ATOM 1196 O ARG A 74 -14.401 8.545 2.476 1.00 3.08 O ATOM 1197 CB ARG A 74 -17.680 7.817 2.830 1.00 3.29 C ATOM 1198 CG ARG A 74 -18.944 7.370 2.095 1.00 4.01 C ATOM 1199 CD ARG A 74 -19.068 7.518 0.576 1.00 4.67 C ATOM 1200 NE ARG A 74 -18.842 8.922 0.130 1.00 5.36 N ATOM 1201 CZ ARG A 74 -18.461 9.354 -1.108 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -18.181 8.523 -2.155 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.426 10.702 -1.314 1.00 6.80 N ATOM 0 H ARG A 74 -16.284 5.410 2.884 1.00 2.32 H new ATOM 0 HA ARG A 74 -16.472 7.780 1.168 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -17.712 7.450 3.856 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -17.660 8.906 2.881 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -19.091 6.315 2.326 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.779 7.913 2.538 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -18.347 6.862 0.088 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -20.059 7.193 0.260 1.00 4.67 H new ATOM 0 HE ARG A 74 -18.989 9.646 0.833 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -18.252 7.512 -2.037 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -17.901 8.913 -3.055 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.678 11.340 -0.559 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -18.147 11.072 -2.223 1.00 6.80 H new ATOM 1217 N GLY A 75 -15.133 7.068 4.108 1.00 2.73 N ATOM 1218 CA GLY A 75 -14.305 7.511 5.187 1.00 3.22 C ATOM 1219 C GLY A 75 -14.681 7.050 6.553 1.00 3.16 C ATOM 1220 O GLY A 75 -15.724 7.366 7.123 1.00 3.57 O ATOM 0 H GLY A 75 -15.674 6.229 4.317 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -13.284 7.186 4.988 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -14.299 8.601 5.186 1.00 3.22 H new ATOM 1224 N GLY A 76 -13.753 6.317 7.192 1.00 3.14 N ATOM 1225 CA GLY A 76 -13.876 5.731 8.492 1.00 3.37 C ATOM 1226 C GLY A 76 -12.555 5.066 8.853 1.00 3.48 C ATOM 1227 O GLY A 76 -11.589 5.103 8.046 1.00 3.87 O ATOM 1228 OXT GLY A 76 -12.389 4.516 9.975 1.00 3.70 O ATOM 0 H GLY A 76 -12.847 6.119 6.767 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.129 6.494 9.228 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -14.683 4.999 8.502 1.00 3.37 H new TER 1232 GLY A 76