USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 Single : A 1 MET CE :methyl -175:sc=-0.00586 (180deg=-0.0344) USER MOD Single : A 1 MET N :NH3+ 179:sc= 1.22 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= 1.18 (180deg=1.03) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.237 USER MOD Single : A 14 THR OG1 : rot -73:sc= 0.608 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0357 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00307 USER MOD Single : A 25 ASN : amide:sc= 0.999 K(o=1,f=-0.86) USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= 1.66 (180deg=-0.051) USER MOD Single : A 29 LYS NZ :NH3+ 136:sc= 0.554 (180deg=0.0129) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 33 LYS NZ :NH3+ 172:sc= -0.0726 (180deg=-0.141) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 41 GLN : amide:sc= 0.688 K(o=0.69,f=-0.99) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 65:sc= 1.11 USER MOD Single : A 60 ASN : amide:sc= -0.0693 X(o=-0.069,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 148:sc= 1.01 (180deg=0.432) USER MOD Single : A 65 SER OG : rot 180: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) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.867 5.928 -4.963 1.00 9.67 N ATOM 2 CA MET A 1 -11.616 6.085 -3.513 1.00 10.38 C ATOM 3 C MET A 1 -10.242 6.447 -3.064 1.00 9.62 C ATOM 4 O MET A 1 -9.272 5.916 -3.604 1.00 9.62 O ATOM 5 CB MET A 1 -12.124 4.893 -2.686 1.00 13.77 C ATOM 6 CG MET A 1 -11.210 3.668 -2.624 1.00 16.29 C ATOM 7 SD MET A 1 -12.211 2.507 -1.647 1.00 17.17 S ATOM 8 CE MET A 1 -10.853 1.309 -1.513 1.00 16.11 C ATOM 0 H1 MET A 1 -12.860 5.660 -5.116 1.00 9.67 H new ATOM 0 H2 MET A 1 -11.672 6.827 -5.448 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.246 5.187 -5.345 1.00 9.67 H new ATOM 0 HA MET A 1 -12.207 6.979 -3.316 1.00 10.38 H new ATOM 0 HB2 MET A 1 -12.304 5.236 -1.667 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.086 4.581 -3.092 1.00 13.77 H new ATOM 0 HG2 MET A 1 -10.982 3.277 -3.616 1.00 16.29 H new ATOM 0 HG3 MET A 1 -10.258 3.892 -2.143 1.00 16.29 H new ATOM 0 HE1 MET A 1 -11.211 0.408 -1.015 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.493 1.054 -2.510 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.039 1.745 -0.934 1.00 16.11 H new ATOM 20 N GLN A 2 -10.129 7.541 -2.291 1.00 9.27 N ATOM 21 CA GLN A 2 -8.953 7.965 -1.596 1.00 9.07 C ATOM 22 C GLN A 2 -8.749 6.956 -0.519 1.00 8.72 C ATOM 23 O GLN A 2 -9.624 6.591 0.264 1.00 8.22 O ATOM 24 CB GLN A 2 -9.337 9.217 -0.791 1.00 14.46 C ATOM 25 CG GLN A 2 -9.632 10.404 -1.710 1.00 17.01 C ATOM 26 CD GLN A 2 -9.804 11.734 -0.991 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.008 12.670 -0.938 1.00 21.89 O ATOM 28 NE2 GLN A 2 -10.931 11.730 -0.229 1.00 19.49 N ATOM 0 H GLN A 2 -10.915 8.173 -2.141 1.00 9.27 H new ATOM 0 HA GLN A 2 -8.115 8.108 -2.278 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.213 9.003 -0.179 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.527 9.476 -0.109 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -8.821 10.498 -2.432 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.539 10.192 -2.276 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -11.581 10.946 -0.284 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.126 12.511 0.398 1.00 19.49 H new ATOM 37 N ILE A 3 -7.501 6.453 -0.509 1.00 5.87 N ATOM 38 CA ILE A 3 -6.944 5.772 0.618 1.00 5.07 C ATOM 39 C ILE A 3 -5.679 6.423 1.063 1.00 4.01 C ATOM 40 O ILE A 3 -4.964 7.060 0.292 1.00 4.61 O ATOM 41 CB ILE A 3 -6.575 4.346 0.334 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.710 4.155 -0.924 1.00 4.72 C ATOM 43 CG2 ILE A 3 -7.891 3.560 0.207 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.031 2.788 -0.999 1.00 10.83 C ATOM 0 H ILE A 3 -6.865 6.521 -1.303 1.00 5.87 H new ATOM 0 HA ILE A 3 -7.728 5.814 1.374 1.00 5.07 H new ATOM 0 HB ILE A 3 -5.954 3.983 1.153 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.334 4.290 -1.807 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -4.946 4.932 -0.951 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.671 2.513 -0.001 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.451 3.635 1.139 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.485 3.974 -0.608 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.439 2.726 -1.912 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.380 2.657 -0.134 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -5.789 2.005 -1.004 1.00 10.83 H new ATOM 56 N PHE A 4 -5.384 6.293 2.369 1.00 4.55 N ATOM 57 CA PHE A 4 -4.138 6.786 2.867 1.00 4.68 C ATOM 58 C PHE A 4 -3.117 5.704 2.944 1.00 5.30 C ATOM 59 O PHE A 4 -3.410 4.588 3.370 1.00 5.58 O ATOM 60 CB PHE A 4 -4.305 7.474 4.233 1.00 4.83 C ATOM 61 CG PHE A 4 -5.233 8.628 4.064 1.00 7.97 C ATOM 62 CD1 PHE A 4 -4.844 9.742 3.358 1.00 6.69 C ATOM 63 CD2 PHE A 4 -6.566 8.543 4.391 1.00 8.34 C ATOM 64 CE1 PHE A 4 -5.718 10.772 3.102 1.00 9.10 C ATOM 65 CE2 PHE A 4 -7.472 9.553 4.167 1.00 10.61 C ATOM 66 CZ PHE A 4 -7.026 10.680 3.517 1.00 8.90 C ATOM 0 H PHE A 4 -5.990 5.858 3.064 1.00 4.55 H new ATOM 0 HA PHE A 4 -3.784 7.535 2.158 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.702 6.772 4.966 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.340 7.814 4.608 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -3.829 9.809 2.996 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -6.921 7.632 4.849 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -5.378 11.652 2.576 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -8.499 9.464 4.490 1.00 10.61 H new ATOM 0 HZ PHE A 4 -7.707 11.498 3.331 1.00 8.90 H new ATOM 76 N VAL A 5 -1.899 5.900 2.408 1.00 4.44 N ATOM 77 CA VAL A 5 -0.741 5.131 2.745 1.00 3.87 C ATOM 78 C VAL A 5 0.195 6.152 3.295 1.00 4.93 C ATOM 79 O VAL A 5 0.474 7.226 2.765 1.00 6.84 O ATOM 80 CB VAL A 5 -0.192 4.387 1.565 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.058 3.600 1.994 1.00 5.28 C ATOM 82 CG2 VAL A 5 -1.209 3.333 1.094 1.00 9.13 C ATOM 0 H VAL A 5 -1.713 6.623 1.712 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.943 4.335 3.461 1.00 3.87 H new ATOM 0 HB VAL A 5 0.030 5.110 0.780 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.459 3.058 1.137 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.812 4.291 2.371 1.00 5.28 H new ATOM 0 HG13 VAL A 5 0.791 2.892 2.778 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.805 2.795 0.236 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -1.406 2.630 1.903 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -2.138 3.826 0.808 1.00 9.13 H new ATOM 92 N LYS A 6 0.600 5.789 4.525 1.00 6.04 N ATOM 93 CA LYS A 6 1.438 6.625 5.328 1.00 6.12 C ATOM 94 C LYS A 6 2.680 5.841 5.579 1.00 6.57 C ATOM 95 O LYS A 6 2.630 4.691 6.011 1.00 5.76 O ATOM 96 CB LYS A 6 0.708 6.824 6.667 1.00 7.45 C ATOM 97 CG LYS A 6 1.121 8.135 7.338 1.00 11.12 C ATOM 98 CD LYS A 6 0.277 8.284 8.605 1.00 14.54 C ATOM 99 CE LYS A 6 0.413 9.657 9.267 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.650 9.879 10.273 1.00 20.55 N ATOM 0 H LYS A 6 0.344 4.906 4.967 1.00 6.04 H new ATOM 0 HA LYS A 6 1.660 7.585 4.861 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.369 6.823 6.500 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.928 5.988 7.331 1.00 7.45 H new ATOM 0 HG2 LYS A 6 2.183 8.123 7.583 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.958 8.978 6.667 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.770 8.110 8.358 1.00 14.54 H new ATOM 0 HD3 LYS A 6 0.568 7.514 9.319 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.390 9.738 9.744 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.364 10.436 8.506 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -0.530 10.818 10.703 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.581 9.826 9.812 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.587 9.149 11.011 1.00 20.55 H new ATOM 114 N THR A 7 3.894 6.393 5.404 1.00 7.41 N ATOM 115 CA THR A 7 5.067 5.658 5.763 1.00 7.48 C ATOM 116 C THR A 7 5.207 5.657 7.246 1.00 8.75 C ATOM 117 O THR A 7 4.701 6.478 8.009 1.00 8.58 O ATOM 118 CB THR A 7 6.329 6.204 5.162 1.00 9.61 C ATOM 119 OG1 THR A 7 6.501 7.613 5.206 1.00 11.78 O ATOM 120 CG2 THR A 7 6.259 6.007 3.639 1.00 9.17 C ATOM 0 H THR A 7 4.063 7.324 5.024 1.00 7.41 H new ATOM 0 HA THR A 7 4.935 4.651 5.368 1.00 7.48 H new ATOM 0 HB THR A 7 7.107 5.695 5.731 1.00 9.61 H new ATOM 0 HG1 THR A 7 7.355 7.851 4.789 1.00 11.78 H new ATOM 0 HG21 THR A 7 7.167 6.397 3.180 1.00 9.17 H new ATOM 0 HG22 THR A 7 6.166 4.945 3.413 1.00 9.17 H new ATOM 0 HG23 THR A 7 5.394 6.539 3.243 1.00 9.17 H new ATOM 128 N LEU A 8 5.942 4.672 7.792 1.00 9.84 N ATOM 129 CA LEU A 8 6.516 4.771 9.098 1.00 14.15 C ATOM 130 C LEU A 8 7.498 5.880 9.257 1.00 17.37 C ATOM 131 O LEU A 8 7.436 6.614 10.242 1.00 17.01 O ATOM 132 CB LEU A 8 7.318 3.476 9.314 1.00 16.63 C ATOM 133 CG LEU A 8 6.445 2.210 9.330 1.00 18.88 C ATOM 134 CD1 LEU A 8 7.337 1.007 9.678 1.00 18.59 C ATOM 135 CD2 LEU A 8 5.263 2.240 10.313 1.00 19.31 C ATOM 0 H LEU A 8 6.141 3.791 7.318 1.00 9.84 H new ATOM 0 HA LEU A 8 5.698 4.946 9.797 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.064 3.384 8.524 1.00 16.63 H new ATOM 0 HB3 LEU A 8 7.860 3.546 10.257 1.00 16.63 H new ATOM 0 HG LEU A 8 6.004 2.140 8.336 1.00 18.88 H new ATOM 0 HD11 LEU A 8 6.734 0.099 9.694 1.00 18.59 H new ATOM 0 HD12 LEU A 8 8.122 0.908 8.929 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.788 1.160 10.658 1.00 18.59 H new ATOM 0 HD21 LEU A 8 4.711 1.302 10.247 1.00 19.31 H new ATOM 0 HD22 LEU A 8 5.637 2.370 11.328 1.00 19.31 H new ATOM 0 HD23 LEU A 8 4.601 3.069 10.061 1.00 19.31 H new ATOM 147 N THR A 9 8.331 6.097 8.225 1.00 18.33 N ATOM 148 CA THR A 9 9.245 7.186 8.071 1.00 19.24 C ATOM 149 C THR A 9 8.618 8.509 8.346 1.00 19.48 C ATOM 150 O THR A 9 9.196 9.409 8.952 1.00 23.14 O ATOM 151 CB THR A 9 9.904 7.129 6.725 1.00 18.97 C ATOM 152 OG1 THR A 9 10.067 5.786 6.291 1.00 20.24 O ATOM 153 CG2 THR A 9 11.261 7.852 6.731 1.00 19.70 C ATOM 0 H THR A 9 8.367 5.456 7.432 1.00 18.33 H new ATOM 0 HA THR A 9 10.021 7.075 8.828 1.00 19.24 H new ATOM 0 HB THR A 9 9.247 7.643 6.023 1.00 18.97 H new ATOM 0 HG1 THR A 9 10.497 5.777 5.411 1.00 20.24 H new ATOM 0 HG21 THR A 9 11.710 7.791 5.740 1.00 19.70 H new ATOM 0 HG22 THR A 9 11.115 8.898 6.999 1.00 19.70 H new ATOM 0 HG23 THR A 9 11.921 7.380 7.458 1.00 19.70 H new ATOM 161 N GLY A 10 7.337 8.784 8.043 1.00 19.43 N ATOM 162 CA GLY A 10 6.626 10.011 8.228 1.00 18.74 C ATOM 163 C GLY A 10 5.421 10.301 7.400 1.00 17.62 C ATOM 164 O GLY A 10 4.287 10.442 7.855 1.00 19.74 O ATOM 0 H GLY A 10 6.740 8.071 7.625 1.00 19.43 H new ATOM 0 HA2 GLY A 10 6.321 10.055 9.273 1.00 18.74 H new ATOM 0 HA3 GLY A 10 7.334 10.824 8.068 1.00 18.74 H new ATOM 168 N LYS A 11 5.629 10.404 6.075 1.00 13.56 N ATOM 169 CA LYS A 11 4.633 11.136 5.355 1.00 11.91 C ATOM 170 C LYS A 11 3.381 10.411 5.003 1.00 10.18 C ATOM 171 O LYS A 11 3.365 9.182 4.952 1.00 9.10 O ATOM 172 CB LYS A 11 5.270 11.724 4.085 1.00 13.43 C ATOM 173 CG LYS A 11 5.487 10.800 2.884 1.00 16.69 C ATOM 174 CD LYS A 11 6.181 11.432 1.675 1.00 17.92 C ATOM 175 CE LYS A 11 7.685 11.691 1.783 1.00 20.81 C ATOM 176 NZ LYS A 11 8.203 12.210 0.498 1.00 21.93 N ATOM 0 H LYS A 11 6.409 10.021 5.541 1.00 13.56 H new ATOM 0 HA LYS A 11 4.297 11.904 6.052 1.00 11.91 H new ATOM 0 HB2 LYS A 11 4.647 12.556 3.756 1.00 13.43 H new ATOM 0 HB3 LYS A 11 6.238 12.141 4.362 1.00 13.43 H new ATOM 0 HG2 LYS A 11 6.076 9.943 3.210 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.518 10.417 2.564 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.011 10.786 0.813 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.690 12.382 1.463 1.00 17.92 H new ATOM 0 HE2 LYS A 11 7.883 12.408 2.580 1.00 20.81 H new ATOM 0 HE3 LYS A 11 8.203 10.769 2.048 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 9.065 12.766 0.670 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 8.425 11.414 -0.134 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 7.484 12.815 0.053 1.00 21.93 H new ATOM 190 N THR A 12 2.282 11.120 4.690 1.00 9.63 N ATOM 191 CA THR A 12 1.104 10.589 4.078 1.00 9.85 C ATOM 192 C THR A 12 1.101 10.929 2.627 1.00 11.66 C ATOM 193 O THR A 12 1.300 12.086 2.261 1.00 12.33 O ATOM 194 CB THR A 12 -0.166 10.989 4.769 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.013 11.162 6.170 1.00 10.91 O ATOM 196 CG2 THR A 12 -1.306 9.990 4.507 1.00 9.63 C ATOM 0 H THR A 12 2.212 12.121 4.875 1.00 9.63 H new ATOM 0 HA THR A 12 1.135 9.505 4.184 1.00 9.85 H new ATOM 0 HB THR A 12 -0.425 11.955 4.336 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.872 11.423 6.563 1.00 10.91 H new ATOM 0 HG21 THR A 12 -2.206 10.320 5.027 1.00 9.63 H new ATOM 0 HG22 THR A 12 -1.504 9.937 3.437 1.00 9.63 H new ATOM 0 HG23 THR A 12 -1.017 9.004 4.872 1.00 9.63 H new ATOM 204 N ILE A 13 0.853 9.962 1.726 1.00 10.42 N ATOM 205 CA ILE A 13 0.370 10.078 0.385 1.00 11.84 C ATOM 206 C ILE A 13 -0.994 9.483 0.307 1.00 10.55 C ATOM 207 O ILE A 13 -1.331 8.530 1.008 1.00 11.92 O ATOM 208 CB ILE A 13 1.296 9.407 -0.585 1.00 14.86 C ATOM 209 CG1 ILE A 13 1.553 7.920 -0.288 1.00 14.87 C ATOM 210 CG2 ILE A 13 2.672 10.093 -0.621 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.371 7.154 -1.326 1.00 16.46 C ATOM 0 H ILE A 13 1.011 8.984 1.970 1.00 10.42 H new ATOM 0 HA ILE A 13 0.325 11.133 0.114 1.00 11.84 H new ATOM 0 HB ILE A 13 0.777 9.493 -1.539 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.064 7.846 0.672 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.590 7.422 -0.176 1.00 14.87 H new ATOM 0 HG21 ILE A 13 3.316 9.579 -1.335 1.00 17.08 H new ATOM 0 HG22 ILE A 13 2.552 11.133 -0.924 1.00 17.08 H new ATOM 0 HG23 ILE A 13 3.124 10.053 0.370 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.485 6.118 -1.007 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.858 7.183 -2.287 1.00 16.46 H new ATOM 0 HD13 ILE A 13 3.354 7.614 -1.426 1.00 16.46 H new ATOM 223 N THR A 14 -1.863 10.084 -0.525 1.00 9.39 N ATOM 224 CA THR A 14 -3.217 9.718 -0.802 1.00 9.63 C ATOM 225 C THR A 14 -3.183 9.122 -2.167 1.00 11.20 C ATOM 226 O THR A 14 -2.727 9.731 -3.134 1.00 11.63 O ATOM 227 CB THR A 14 -4.139 10.899 -0.728 1.00 10.38 C ATOM 228 OG1 THR A 14 -3.983 11.602 0.495 1.00 16.30 O ATOM 229 CG2 THR A 14 -5.576 10.354 -0.669 1.00 11.66 C ATOM 0 H THR A 14 -1.586 10.910 -1.056 1.00 9.39 H new ATOM 0 HA THR A 14 -3.606 9.014 -0.066 1.00 9.63 H new ATOM 0 HB THR A 14 -3.929 11.546 -1.580 1.00 10.38 H new ATOM 0 HG1 THR A 14 -4.375 11.079 1.225 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.279 11.186 -0.614 1.00 11.66 H new ATOM 0 HG22 THR A 14 -5.779 9.766 -1.564 1.00 11.66 H new ATOM 0 HG23 THR A 14 -5.690 9.724 0.213 1.00 11.66 H new ATOM 237 N LEU A 15 -3.759 7.911 -2.270 1.00 8.29 N ATOM 238 CA LEU A 15 -3.983 7.197 -3.489 1.00 9.03 C ATOM 239 C LEU A 15 -5.428 7.200 -3.851 1.00 8.59 C ATOM 240 O LEU A 15 -6.235 6.871 -2.982 1.00 7.79 O ATOM 241 CB LEU A 15 -3.336 5.802 -3.487 1.00 11.08 C ATOM 242 CG LEU A 15 -1.880 5.626 -3.024 1.00 15.79 C ATOM 243 CD1 LEU A 15 -0.915 6.686 -3.580 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.788 5.392 -1.506 1.00 15.88 C ATOM 0 H LEU A 15 -4.088 7.399 -1.451 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.468 7.729 -4.289 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.955 5.160 -2.860 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.401 5.414 -4.503 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.514 4.706 -3.481 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.091 6.493 -3.208 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -0.914 6.641 -4.669 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.237 7.676 -3.258 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.743 5.272 -1.219 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.213 6.246 -0.980 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.342 4.491 -1.243 1.00 15.88 H new ATOM 256 N GLU A 16 -5.818 7.566 -5.085 1.00 11.04 N ATOM 257 CA GLU A 16 -7.081 7.223 -5.660 1.00 11.50 C ATOM 258 C GLU A 16 -7.130 5.835 -6.198 1.00 10.13 C ATOM 259 O GLU A 16 -6.563 5.543 -7.250 1.00 9.83 O ATOM 260 CB GLU A 16 -7.601 8.284 -6.646 1.00 17.22 C ATOM 261 CG GLU A 16 -7.898 9.621 -5.965 1.00 23.33 C ATOM 262 CD GLU A 16 -8.854 10.450 -6.811 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.426 10.871 -7.919 1.00 28.90 O ATOM 264 OE2 GLU A 16 -10.065 10.588 -6.492 1.00 28.86 O ATOM 0 H GLU A 16 -5.231 8.122 -5.706 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.789 7.226 -4.832 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -6.862 8.437 -7.433 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.507 7.916 -7.127 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -8.333 9.446 -4.981 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.970 10.171 -5.810 1.00 23.33 H new ATOM 271 N VAL A 17 -7.730 4.843 -5.517 1.00 8.99 N ATOM 272 CA VAL A 17 -7.918 3.523 -6.033 1.00 8.85 C ATOM 273 C VAL A 17 -9.331 3.150 -6.323 1.00 8.04 C ATOM 274 O VAL A 17 -10.287 3.847 -5.984 1.00 8.99 O ATOM 275 CB VAL A 17 -7.312 2.487 -5.133 1.00 9.78 C ATOM 276 CG1 VAL A 17 -5.840 2.897 -4.955 1.00 12.05 C ATOM 277 CG2 VAL A 17 -7.947 2.488 -3.732 1.00 10.54 C ATOM 0 H VAL A 17 -8.097 4.964 -4.573 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.401 3.545 -6.992 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.456 1.500 -5.573 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.338 2.179 -4.306 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.347 2.914 -5.927 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.790 3.889 -4.506 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.475 1.721 -3.118 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -7.803 3.464 -3.268 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.014 2.280 -3.816 1.00 10.54 H new ATOM 287 N GLU A 18 -9.526 2.040 -7.056 1.00 7.29 N ATOM 288 CA GLU A 18 -10.842 1.487 -7.146 1.00 7.08 C ATOM 289 C GLU A 18 -10.909 0.420 -6.108 1.00 6.45 C ATOM 290 O GLU A 18 -9.908 -0.229 -5.809 1.00 5.28 O ATOM 291 CB GLU A 18 -11.046 0.891 -8.550 1.00 10.28 C ATOM 292 CG GLU A 18 -10.863 1.949 -9.639 1.00 12.65 C ATOM 293 CD GLU A 18 -11.821 3.131 -9.587 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.038 2.862 -9.404 1.00 14.33 O ATOM 295 OE2 GLU A 18 -11.390 4.310 -9.479 1.00 18.17 O ATOM 0 H GLU A 18 -8.801 1.539 -7.570 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.618 2.236 -6.986 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.337 0.078 -8.708 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.045 0.461 -8.623 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -9.843 2.330 -9.580 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -10.967 1.465 -10.610 1.00 12.65 H new ATOM 302 N PRO A 19 -12.072 0.096 -5.628 1.00 7.24 N ATOM 303 CA PRO A 19 -12.238 -1.053 -4.786 1.00 7.07 C ATOM 304 C PRO A 19 -11.928 -2.371 -5.410 1.00 6.65 C ATOM 305 O PRO A 19 -11.426 -3.261 -4.726 1.00 6.37 O ATOM 306 CB PRO A 19 -13.748 -1.137 -4.573 1.00 7.61 C ATOM 307 CG PRO A 19 -14.368 0.178 -5.071 1.00 8.16 C ATOM 308 CD PRO A 19 -13.178 1.036 -5.529 1.00 7.49 C ATOM 0 HA PRO A 19 -11.579 -0.916 -3.928 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.164 -1.985 -5.117 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.977 -1.292 -3.519 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.064 -0.000 -5.891 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -14.929 0.674 -4.279 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.379 1.515 -6.487 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.962 1.830 -4.814 1.00 7.49 H new ATOM 316 N SER A 20 -11.960 -2.446 -6.752 1.00 6.80 N ATOM 317 CA SER A 20 -11.604 -3.587 -7.536 1.00 6.28 C ATOM 318 C SER A 20 -10.144 -3.777 -7.765 1.00 8.45 C ATOM 319 O SER A 20 -9.691 -4.710 -8.427 1.00 7.26 O ATOM 320 CB SER A 20 -12.437 -3.496 -8.826 1.00 8.57 C ATOM 321 OG SER A 20 -12.239 -2.264 -9.503 1.00 11.13 O ATOM 0 H SER A 20 -12.254 -1.656 -7.327 1.00 6.80 H new ATOM 0 HA SER A 20 -11.840 -4.496 -6.983 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.171 -4.320 -9.488 1.00 8.57 H new ATOM 0 HB3 SER A 20 -13.494 -3.610 -8.584 1.00 8.57 H new ATOM 0 HG SER A 20 -12.784 -2.247 -10.317 1.00 11.13 H new ATOM 327 N ASP A 21 -9.307 -2.848 -7.268 1.00 7.50 N ATOM 328 CA ASP A 21 -7.902 -2.674 -7.473 1.00 7.70 C ATOM 329 C ASP A 21 -7.218 -3.619 -6.546 1.00 7.08 C ATOM 330 O ASP A 21 -7.714 -3.952 -5.471 1.00 8.11 O ATOM 331 CB ASP A 21 -7.389 -1.229 -7.348 1.00 11.00 C ATOM 332 CG ASP A 21 -6.455 -0.899 -8.504 1.00 15.32 C ATOM 333 OD1 ASP A 21 -6.329 -1.579 -9.557 1.00 18.03 O ATOM 334 OD2 ASP A 21 -5.909 0.235 -8.438 1.00 14.36 O ATOM 0 H ASP A 21 -9.667 -2.128 -6.642 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.669 -2.899 -8.514 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -8.230 -0.536 -7.342 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -6.865 -1.102 -6.401 1.00 11.00 H new ATOM 339 N THR A 22 -6.050 -4.063 -7.042 1.00 5.37 N ATOM 340 CA THR A 22 -5.224 -4.990 -6.333 1.00 6.01 C ATOM 341 C THR A 22 -4.290 -4.156 -5.525 1.00 8.01 C ATOM 342 O THR A 22 -4.140 -2.958 -5.758 1.00 8.11 O ATOM 343 CB THR A 22 -4.548 -6.017 -7.193 1.00 8.92 C ATOM 344 OG1 THR A 22 -3.786 -5.345 -8.185 1.00 10.22 O ATOM 345 CG2 THR A 22 -5.513 -7.006 -7.868 1.00 9.65 C ATOM 0 H THR A 22 -5.674 -3.776 -7.946 1.00 5.37 H new ATOM 0 HA THR A 22 -5.832 -5.628 -5.691 1.00 6.01 H new ATOM 0 HB THR A 22 -3.918 -6.616 -6.536 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.336 -6.004 -8.754 1.00 10.22 H new ATOM 0 HG21 THR A 22 -4.945 -7.714 -8.471 1.00 9.65 H new ATOM 0 HG22 THR A 22 -6.073 -7.546 -7.105 1.00 9.65 H new ATOM 0 HG23 THR A 22 -6.206 -6.459 -8.507 1.00 9.65 H new ATOM 353 N ILE A 23 -3.639 -4.785 -4.530 1.00 8.32 N ATOM 354 CA ILE A 23 -2.631 -4.140 -3.748 1.00 9.92 C ATOM 355 C ILE A 23 -1.428 -3.995 -4.616 1.00 10.01 C ATOM 356 O ILE A 23 -0.750 -2.980 -4.464 1.00 8.71 O ATOM 357 CB ILE A 23 -2.366 -4.794 -2.425 1.00 10.78 C ATOM 358 CG1 ILE A 23 -3.668 -4.844 -1.608 1.00 11.38 C ATOM 359 CG2 ILE A 23 -1.168 -4.164 -1.695 1.00 10.90 C ATOM 360 CD1 ILE A 23 -4.483 -3.577 -1.350 1.00 12.30 C ATOM 0 H ILE A 23 -3.815 -5.754 -4.265 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.979 -3.154 -3.440 1.00 9.92 H new ATOM 0 HB ILE A 23 -2.056 -5.827 -2.582 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -4.330 -5.554 -2.104 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -3.419 -5.267 -0.635 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -1.015 -4.671 -0.742 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.273 -4.267 -2.309 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -1.366 -3.107 -1.516 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -5.363 -3.825 -0.756 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -3.872 -2.855 -0.809 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -4.797 -3.146 -2.301 1.00 12.30 H new ATOM 372 N GLU A 24 -1.072 -4.836 -5.603 1.00 9.54 N ATOM 373 CA GLU A 24 -0.051 -4.556 -6.564 1.00 11.81 C ATOM 374 C GLU A 24 -0.195 -3.243 -7.254 1.00 11.14 C ATOM 375 O GLU A 24 0.688 -2.387 -7.249 1.00 10.62 O ATOM 376 CB GLU A 24 -0.011 -5.623 -7.672 1.00 19.24 C ATOM 377 CG GLU A 24 1.201 -5.508 -8.598 1.00 27.76 C ATOM 378 CD GLU A 24 1.099 -6.403 -9.825 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.299 -5.967 -10.696 1.00 34.80 O ATOM 380 OE2 GLU A 24 1.655 -7.523 -9.980 1.00 36.51 O ATOM 0 H GLU A 24 -1.512 -5.746 -5.737 1.00 9.54 H new ATOM 0 HA GLU A 24 0.862 -4.546 -5.969 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.012 -6.611 -7.212 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.920 -5.548 -8.268 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.309 -4.472 -8.919 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.102 -5.765 -8.041 1.00 27.76 H new ATOM 387 N ASN A 25 -1.397 -2.981 -7.797 1.00 9.43 N ATOM 388 CA ASN A 25 -1.752 -1.729 -8.388 1.00 10.96 C ATOM 389 C ASN A 25 -1.706 -0.522 -7.516 1.00 9.68 C ATOM 390 O ASN A 25 -1.443 0.594 -7.964 1.00 9.33 O ATOM 391 CB ASN A 25 -3.120 -1.771 -9.092 1.00 16.78 C ATOM 392 CG ASN A 25 -3.161 -2.687 -10.306 1.00 22.31 C ATOM 393 OD1 ASN A 25 -2.175 -3.267 -10.758 1.00 25.66 O ATOM 394 ND2 ASN A 25 -4.405 -2.806 -10.843 1.00 24.70 N ATOM 0 H ASN A 25 -2.150 -3.668 -7.825 1.00 9.43 H new ATOM 0 HA ASN A 25 -0.942 -1.605 -9.107 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.875 -2.097 -8.377 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.389 -0.761 -9.402 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -4.553 -3.399 -11.660 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -5.190 -2.303 -10.429 1.00 24.70 H new ATOM 401 N VAL A 26 -1.914 -0.684 -6.197 1.00 6.52 N ATOM 402 CA VAL A 26 -1.774 0.264 -5.136 1.00 5.53 C ATOM 403 C VAL A 26 -0.350 0.670 -4.973 1.00 4.42 C ATOM 404 O VAL A 26 -0.073 1.854 -4.788 1.00 3.40 O ATOM 405 CB VAL A 26 -2.266 -0.190 -3.794 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.993 0.917 -2.762 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.784 -0.436 -3.780 1.00 8.12 C ATOM 0 H VAL A 26 -2.216 -1.589 -5.836 1.00 6.52 H new ATOM 0 HA VAL A 26 -2.408 1.093 -5.450 1.00 5.53 H new ATOM 0 HB VAL A 26 -1.747 -1.120 -3.563 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -2.347 0.596 -1.782 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.922 1.114 -2.714 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -2.516 1.827 -3.057 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -4.090 -0.763 -2.786 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -4.305 0.487 -4.035 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -4.034 -1.207 -4.509 1.00 8.12 H new ATOM 417 N LYS A 27 0.544 -0.335 -4.937 1.00 2.64 N ATOM 418 CA LYS A 27 1.951 -0.109 -4.819 1.00 4.14 C ATOM 419 C LYS A 27 2.476 0.478 -6.085 1.00 5.58 C ATOM 420 O LYS A 27 3.497 1.157 -6.181 1.00 4.11 O ATOM 421 CB LYS A 27 2.766 -1.399 -4.632 1.00 3.97 C ATOM 422 CG LYS A 27 2.366 -2.249 -3.424 1.00 7.45 C ATOM 423 CD LYS A 27 3.237 -3.493 -3.238 1.00 9.02 C ATOM 424 CE LYS A 27 3.056 -4.676 -4.191 1.00 12.90 C ATOM 425 NZ LYS A 27 4.108 -5.717 -4.184 1.00 15.47 N ATOM 0 H LYS A 27 0.285 -1.320 -4.991 1.00 2.64 H new ATOM 0 HA LYS A 27 2.060 0.539 -3.949 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.669 -2.006 -5.532 1.00 3.97 H new ATOM 0 HB3 LYS A 27 3.819 -1.135 -4.538 1.00 3.97 H new ATOM 0 HG2 LYS A 27 2.424 -1.637 -2.524 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.326 -2.556 -3.534 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.278 -3.177 -3.300 1.00 9.02 H new ATOM 0 HD3 LYS A 27 3.075 -3.860 -2.224 1.00 9.02 H new ATOM 0 HE2 LYS A 27 2.105 -5.155 -3.958 1.00 12.90 H new ATOM 0 HE3 LYS A 27 2.975 -4.284 -5.205 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 4.246 -6.078 -5.150 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.999 -5.308 -3.837 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 3.819 -6.498 -3.561 1.00 15.47 H new ATOM 439 N ALA A 28 1.862 0.156 -7.238 1.00 6.61 N ATOM 440 CA ALA A 28 2.346 0.683 -8.476 1.00 7.74 C ATOM 441 C ALA A 28 2.082 2.148 -8.538 1.00 9.17 C ATOM 442 O ALA A 28 2.800 2.896 -9.198 1.00 11.45 O ATOM 443 CB ALA A 28 1.558 -0.040 -9.582 1.00 7.68 C ATOM 0 H ALA A 28 1.049 -0.455 -7.314 1.00 6.61 H new ATOM 0 HA ALA A 28 3.420 0.532 -8.586 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.884 0.322 -10.557 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.737 -1.113 -9.514 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.493 0.159 -9.459 1.00 7.68 H new ATOM 449 N LYS A 29 0.964 2.638 -7.973 1.00 8.96 N ATOM 450 CA LYS A 29 0.550 4.007 -8.002 1.00 7.90 C ATOM 451 C LYS A 29 1.466 4.799 -7.134 1.00 6.92 C ATOM 452 O LYS A 29 1.816 5.951 -7.387 1.00 6.87 O ATOM 453 CB LYS A 29 -0.907 4.226 -7.560 1.00 10.28 C ATOM 454 CG LYS A 29 -1.574 5.586 -7.776 1.00 14.94 C ATOM 455 CD LYS A 29 -3.067 5.522 -8.103 1.00 19.69 C ATOM 456 CE LYS A 29 -3.421 5.083 -9.526 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.844 4.678 -9.575 1.00 24.98 N ATOM 0 H LYS A 29 0.310 2.042 -7.465 1.00 8.96 H new ATOM 0 HA LYS A 29 0.600 4.337 -9.040 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -1.517 3.481 -8.071 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.960 4.004 -6.494 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.438 6.188 -6.878 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.060 6.102 -8.587 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.544 4.836 -7.403 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.500 6.507 -7.929 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.239 5.898 -10.226 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -2.784 4.253 -9.831 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.289 5.076 -10.427 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.909 3.640 -9.603 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -5.335 5.033 -8.730 1.00 24.98 H new ATOM 471 N ILE A 30 2.027 4.112 -6.123 1.00 4.57 N ATOM 472 CA ILE A 30 3.069 4.689 -5.332 1.00 5.58 C ATOM 473 C ILE A 30 4.407 4.675 -5.988 1.00 7.26 C ATOM 474 O ILE A 30 5.242 5.554 -5.780 1.00 9.46 O ATOM 475 CB ILE A 30 3.207 3.975 -4.020 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.872 4.192 -3.289 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.349 4.491 -3.129 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.671 3.283 -2.077 1.00 2.00 C ATOM 0 H ILE A 30 1.762 3.164 -5.855 1.00 4.57 H new ATOM 0 HA ILE A 30 2.764 5.726 -5.193 1.00 5.58 H new ATOM 0 HB ILE A 30 3.446 2.930 -4.218 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.812 5.231 -2.965 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.055 4.030 -3.991 1.00 2.94 H new ATOM 0 HG21 ILE A 30 4.375 3.918 -2.202 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.298 4.377 -3.652 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.185 5.544 -2.900 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.707 3.498 -1.617 1.00 2.00 H new ATOM 0 HD12 ILE A 30 1.697 2.241 -2.395 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.466 3.461 -1.353 1.00 2.00 H new ATOM 490 N GLN A 31 4.727 3.782 -6.941 1.00 7.06 N ATOM 491 CA GLN A 31 5.910 3.890 -7.738 1.00 8.67 C ATOM 492 C GLN A 31 5.888 5.136 -8.555 1.00 10.90 C ATOM 493 O GLN A 31 6.851 5.900 -8.594 1.00 9.63 O ATOM 494 CB GLN A 31 6.141 2.634 -8.597 1.00 9.12 C ATOM 495 CG GLN A 31 7.462 2.553 -9.363 1.00 10.76 C ATOM 496 CD GLN A 31 7.706 1.391 -10.315 1.00 13.78 C ATOM 497 OE1 GLN A 31 8.670 0.661 -10.088 1.00 14.48 O ATOM 498 NE2 GLN A 31 6.953 1.277 -11.442 1.00 14.76 N ATOM 0 H GLN A 31 4.153 2.969 -7.163 1.00 7.06 H new ATOM 0 HA GLN A 31 6.762 3.958 -7.061 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.071 1.761 -7.948 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.326 2.561 -9.317 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.563 3.473 -9.938 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.266 2.547 -8.627 1.00 10.76 H new ATOM 0 HE21 GLN A 31 6.161 1.903 -11.592 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.180 0.566 -12.137 1.00 14.76 H new ATOM 507 N ASP A 32 4.753 5.430 -9.214 1.00 10.93 N ATOM 508 CA ASP A 32 4.607 6.661 -9.928 1.00 14.01 C ATOM 509 C ASP A 32 4.689 7.858 -9.045 1.00 14.04 C ATOM 510 O ASP A 32 5.290 8.874 -9.389 1.00 13.39 O ATOM 511 CB ASP A 32 3.257 6.701 -10.664 1.00 18.01 C ATOM 512 CG ASP A 32 3.230 5.821 -11.906 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.539 6.372 -12.997 1.00 26.29 O ATOM 514 OD2 ASP A 32 2.709 4.680 -11.795 1.00 25.17 O ATOM 0 H ASP A 32 3.938 4.818 -9.253 1.00 10.93 H new ATOM 0 HA ASP A 32 5.437 6.697 -10.634 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.468 6.382 -9.982 1.00 18.01 H new ATOM 0 HB3 ASP A 32 3.035 7.729 -10.949 1.00 18.01 H new ATOM 519 N LYS A 33 4.054 7.808 -7.860 1.00 14.22 N ATOM 520 CA LYS A 33 3.904 8.952 -7.015 1.00 14.00 C ATOM 521 C LYS A 33 5.195 9.291 -6.353 1.00 12.37 C ATOM 522 O LYS A 33 5.741 10.377 -6.544 1.00 12.17 O ATOM 523 CB LYS A 33 2.843 8.768 -5.917 1.00 18.62 C ATOM 524 CG LYS A 33 2.280 10.096 -5.406 1.00 24.00 C ATOM 525 CD LYS A 33 0.904 9.892 -4.769 1.00 27.61 C ATOM 526 CE LYS A 33 0.233 11.223 -4.425 1.00 27.64 C ATOM 527 NZ LYS A 33 0.196 12.271 -5.468 1.00 30.06 N ATOM 0 H LYS A 33 3.637 6.957 -7.482 1.00 14.22 H new ATOM 0 HA LYS A 33 3.577 9.756 -7.674 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.027 8.158 -6.305 1.00 18.62 H new ATOM 0 HB3 LYS A 33 3.281 8.220 -5.083 1.00 18.62 H new ATOM 0 HG2 LYS A 33 2.963 10.529 -4.676 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.203 10.805 -6.230 1.00 24.00 H new ATOM 0 HD2 LYS A 33 0.267 9.330 -5.452 1.00 27.61 H new ATOM 0 HD3 LYS A 33 1.008 9.293 -3.864 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.794 11.012 -4.127 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.740 11.637 -3.553 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.401 13.059 -5.147 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.160 12.617 -5.646 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.197 11.874 -6.345 1.00 30.06 H new ATOM 541 N GLU A 34 5.803 8.536 -5.422 1.00 10.11 N ATOM 542 CA GLU A 34 7.011 8.855 -4.726 1.00 10.07 C ATOM 543 C GLU A 34 8.234 8.353 -5.413 1.00 9.32 C ATOM 544 O GLU A 34 9.304 8.942 -5.271 1.00 11.61 O ATOM 545 CB GLU A 34 7.000 8.241 -3.316 1.00 14.77 C ATOM 546 CG GLU A 34 6.108 8.969 -2.309 1.00 18.75 C ATOM 547 CD GLU A 34 6.732 10.300 -1.916 1.00 22.28 C ATOM 548 OE1 GLU A 34 7.655 10.163 -1.069 1.00 21.95 O ATOM 549 OE2 GLU A 34 6.539 11.410 -2.481 1.00 25.19 O ATOM 0 H GLU A 34 5.421 7.635 -5.135 1.00 10.11 H new ATOM 0 HA GLU A 34 7.046 9.944 -4.691 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.672 7.204 -3.389 1.00 14.77 H new ATOM 0 HB3 GLU A 34 8.020 8.226 -2.933 1.00 14.77 H new ATOM 0 HG2 GLU A 34 5.121 9.136 -2.741 1.00 18.75 H new ATOM 0 HG3 GLU A 34 5.968 8.350 -1.423 1.00 18.75 H new ATOM 556 N GLY A 35 8.172 7.239 -6.165 1.00 7.22 N ATOM 557 CA GLY A 35 9.316 6.666 -6.803 1.00 6.29 C ATOM 558 C GLY A 35 9.752 5.413 -6.125 1.00 6.93 C ATOM 559 O GLY A 35 10.946 5.165 -5.969 1.00 7.41 O ATOM 0 H GLY A 35 7.307 6.725 -6.333 1.00 7.22 H new ATOM 0 HA2 GLY A 35 9.083 6.454 -7.846 1.00 6.29 H new ATOM 0 HA3 GLY A 35 10.134 7.386 -6.799 1.00 6.29 H new ATOM 563 N ILE A 36 8.839 4.527 -5.689 1.00 5.86 N ATOM 564 CA ILE A 36 9.176 3.394 -4.884 1.00 6.07 C ATOM 565 C ILE A 36 8.903 2.115 -5.598 1.00 6.36 C ATOM 566 O ILE A 36 7.758 1.842 -5.954 1.00 6.18 O ATOM 567 CB ILE A 36 8.493 3.352 -3.549 1.00 7.47 C ATOM 568 CG1 ILE A 36 8.389 4.790 -3.014 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.287 2.469 -2.572 1.00 7.36 C ATOM 570 CD1 ILE A 36 7.923 5.078 -1.587 1.00 9.49 C ATOM 0 H ILE A 36 7.844 4.599 -5.901 1.00 5.86 H new ATOM 0 HA ILE A 36 10.244 3.509 -4.698 1.00 6.07 H new ATOM 0 HB ILE A 36 7.496 2.923 -3.652 1.00 7.47 H new ATOM 0 HG12 ILE A 36 9.375 5.241 -3.122 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.717 5.329 -3.682 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.780 2.447 -1.607 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.354 1.456 -2.969 1.00 7.36 H new ATOM 0 HG23 ILE A 36 10.290 2.877 -2.446 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.922 6.154 -1.415 1.00 9.49 H new ATOM 0 HD12 ILE A 36 6.915 4.687 -1.448 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.599 4.598 -0.880 1.00 9.49 H new ATOM 582 N PRO A 37 9.846 1.257 -5.853 1.00 8.65 N ATOM 583 CA PRO A 37 9.593 0.000 -6.496 1.00 9.18 C ATOM 584 C PRO A 37 8.627 -0.858 -5.754 1.00 9.85 C ATOM 585 O PRO A 37 8.746 -0.970 -4.535 1.00 8.51 O ATOM 586 CB PRO A 37 10.938 -0.719 -6.566 1.00 11.42 C ATOM 587 CG PRO A 37 11.796 0.524 -6.851 1.00 9.27 C ATOM 588 CD PRO A 37 11.180 1.749 -6.158 1.00 8.33 C ATOM 0 HA PRO A 37 9.149 0.185 -7.474 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.205 -1.223 -5.637 1.00 11.42 H new ATOM 0 HB3 PRO A 37 10.986 -1.466 -7.359 1.00 11.42 H new ATOM 0 HG2 PRO A 37 12.813 0.365 -6.493 1.00 9.27 H new ATOM 0 HG3 PRO A 37 11.859 0.696 -7.926 1.00 9.27 H new ATOM 0 HD2 PRO A 37 11.729 2.034 -5.261 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.158 2.623 -6.809 1.00 8.33 H new ATOM 596 N PRO A 38 7.706 -1.588 -6.311 1.00 8.71 N ATOM 597 CA PRO A 38 6.781 -2.424 -5.602 1.00 9.08 C ATOM 598 C PRO A 38 7.324 -3.513 -4.742 1.00 9.28 C ATOM 599 O PRO A 38 6.622 -4.128 -3.940 1.00 6.50 O ATOM 600 CB PRO A 38 6.005 -3.092 -6.735 1.00 10.31 C ATOM 601 CG PRO A 38 5.792 -1.950 -7.741 1.00 10.81 C ATOM 602 CD PRO A 38 7.191 -1.321 -7.645 1.00 12.00 C ATOM 0 HA PRO A 38 6.242 -1.795 -4.894 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.566 -3.916 -7.175 1.00 10.31 H new ATOM 0 HB3 PRO A 38 5.057 -3.502 -6.386 1.00 10.31 H new ATOM 0 HG2 PRO A 38 5.552 -2.305 -8.743 1.00 10.81 H new ATOM 0 HG3 PRO A 38 4.996 -1.266 -7.446 1.00 10.81 H new ATOM 0 HD2 PRO A 38 7.853 -1.743 -8.402 1.00 12.00 H new ATOM 0 HD3 PRO A 38 7.141 -0.248 -7.828 1.00 12.00 H new ATOM 610 N ASP A 39 8.599 -3.878 -4.966 1.00 11.20 N ATOM 611 CA ASP A 39 9.234 -4.902 -4.196 1.00 14.96 C ATOM 612 C ASP A 39 9.663 -4.483 -2.832 1.00 13.99 C ATOM 613 O ASP A 39 9.474 -5.194 -1.847 1.00 13.75 O ATOM 614 CB ASP A 39 10.387 -5.383 -5.094 1.00 24.16 C ATOM 615 CG ASP A 39 11.350 -4.332 -5.626 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.394 -4.054 -4.978 1.00 35.55 O ATOM 617 OD2 ASP A 39 11.096 -3.924 -6.790 1.00 34.22 O ATOM 0 H ASP A 39 9.192 -3.462 -5.684 1.00 11.20 H new ATOM 0 HA ASP A 39 8.538 -5.705 -3.954 1.00 14.96 H new ATOM 0 HB2 ASP A 39 10.966 -6.116 -4.533 1.00 24.16 H new ATOM 0 HB3 ASP A 39 9.953 -5.904 -5.947 1.00 24.16 H new ATOM 622 N GLN A 40 10.131 -3.223 -2.779 1.00 11.60 N ATOM 623 CA GLN A 40 10.339 -2.542 -1.539 1.00 10.76 C ATOM 624 C GLN A 40 9.217 -2.270 -0.597 1.00 8.01 C ATOM 625 O GLN A 40 9.367 -1.973 0.587 1.00 8.96 O ATOM 626 CB GLN A 40 11.069 -1.213 -1.793 1.00 11.14 C ATOM 627 CG GLN A 40 12.208 -1.362 -2.803 1.00 14.85 C ATOM 628 CD GLN A 40 13.161 -0.184 -2.657 1.00 16.11 C ATOM 629 OE1 GLN A 40 12.893 0.886 -3.202 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.363 -0.408 -2.063 1.00 18.16 N ATOM 0 H GLN A 40 10.367 -2.671 -3.604 1.00 11.60 H new ATOM 0 HA GLN A 40 10.905 -3.305 -1.004 1.00 10.76 H new ATOM 0 HB2 GLN A 40 10.357 -0.473 -2.158 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.468 -0.834 -0.852 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.740 -2.299 -2.635 1.00 14.85 H new ATOM 0 HG3 GLN A 40 11.809 -1.399 -3.817 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.553 -1.307 -1.620 1.00 18.16 H new ATOM 0 HE22 GLN A 40 15.075 0.323 -2.060 1.00 18.16 H new ATOM 639 N GLN A 41 8.007 -2.284 -1.184 1.00 6.52 N ATOM 640 CA GLN A 41 6.813 -1.874 -0.512 1.00 3.87 C ATOM 641 C GLN A 41 6.067 -2.909 0.257 1.00 4.79 C ATOM 642 O GLN A 41 5.273 -3.639 -0.335 1.00 6.34 O ATOM 643 CB GLN A 41 5.884 -1.224 -1.551 1.00 4.20 C ATOM 644 CG GLN A 41 6.482 0.063 -2.122 1.00 3.20 C ATOM 645 CD GLN A 41 5.459 0.849 -2.929 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.489 1.303 -2.323 1.00 5.21 O ATOM 647 NE2 GLN A 41 5.632 0.884 -4.278 1.00 7.13 N ATOM 0 H GLN A 41 7.855 -2.587 -2.146 1.00 6.52 H new ATOM 0 HA GLN A 41 7.146 -1.185 0.264 1.00 3.87 H new ATOM 0 HB2 GLN A 41 5.696 -1.928 -2.361 1.00 4.20 H new ATOM 0 HB3 GLN A 41 4.921 -1.004 -1.090 1.00 4.20 H new ATOM 0 HG2 GLN A 41 6.857 0.683 -1.307 1.00 3.20 H new ATOM 0 HG3 GLN A 41 7.335 -0.182 -2.755 1.00 3.20 H new ATOM 0 HE21 GLN A 41 6.471 0.481 -4.695 1.00 7.13 H new ATOM 0 HE22 GLN A 41 4.923 1.313 -4.872 1.00 7.13 H new ATOM 656 N ARG A 42 6.164 -2.981 1.596 1.00 5.73 N ATOM 657 CA ARG A 42 5.454 -3.888 2.442 1.00 6.97 C ATOM 658 C ARG A 42 4.291 -3.216 3.088 1.00 7.15 C ATOM 659 O ARG A 42 4.364 -2.305 3.911 1.00 7.33 O ATOM 660 CB ARG A 42 6.265 -4.674 3.486 1.00 13.23 C ATOM 661 CG ARG A 42 5.414 -5.528 4.427 1.00 21.27 C ATOM 662 CD ARG A 42 6.177 -6.579 5.236 1.00 26.14 C ATOM 663 NE ARG A 42 6.756 -7.547 4.262 1.00 32.26 N ATOM 664 CZ ARG A 42 7.131 -8.839 4.494 1.00 34.32 C ATOM 665 NH1 ARG A 42 7.359 -9.209 5.788 1.00 35.30 N ATOM 666 NH2 ARG A 42 7.464 -9.655 3.451 1.00 36.39 N ATOM 0 H ARG A 42 6.781 -2.363 2.122 1.00 5.73 H new ATOM 0 HA ARG A 42 5.127 -4.659 1.744 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.974 -5.320 2.968 1.00 13.23 H new ATOM 0 HB3 ARG A 42 6.850 -3.971 4.080 1.00 13.23 H new ATOM 0 HG2 ARG A 42 4.896 -4.866 5.121 1.00 21.27 H new ATOM 0 HG3 ARG A 42 4.649 -6.034 3.838 1.00 21.27 H new ATOM 0 HD2 ARG A 42 6.964 -6.112 5.829 1.00 26.14 H new ATOM 0 HD3 ARG A 42 5.511 -7.087 5.934 1.00 26.14 H new ATOM 0 HE ARG A 42 6.888 -7.204 3.310 1.00 32.26 H new ATOM 0 HH11 ARG A 42 7.248 -8.529 6.540 1.00 35.30 H new ATOM 0 HH12 ARG A 42 7.641 -10.165 6.003 1.00 35.30 H new ATOM 0 HH21 ARG A 42 7.433 -9.300 2.495 1.00 36.39 H new ATOM 0 HH22 ARG A 42 7.744 -10.620 3.628 1.00 36.39 H new ATOM 680 N LEU A 43 3.078 -3.563 2.623 1.00 4.65 N ATOM 681 CA LEU A 43 1.923 -2.752 2.850 1.00 3.51 C ATOM 682 C LEU A 43 1.094 -3.437 3.882 1.00 5.56 C ATOM 683 O LEU A 43 0.673 -4.590 3.813 1.00 4.19 O ATOM 684 CB LEU A 43 1.053 -2.664 1.584 1.00 3.74 C ATOM 685 CG LEU A 43 0.287 -1.354 1.338 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.197 -0.114 1.355 1.00 6.41 C ATOM 687 CD2 LEU A 43 -0.323 -1.517 -0.065 1.00 9.55 C ATOM 0 H LEU A 43 2.897 -4.411 2.086 1.00 4.65 H new ATOM 0 HA LEU A 43 2.246 -1.754 3.148 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.695 -2.845 0.722 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.327 -3.477 1.618 1.00 3.74 H new ATOM 0 HG LEU A 43 -0.450 -1.193 2.125 1.00 6.32 H new ATOM 0 HD11 LEU A 43 0.598 0.779 1.176 1.00 6.41 H new ATOM 0 HD12 LEU A 43 1.685 -0.034 2.326 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.953 -0.207 0.575 1.00 6.41 H new ATOM 0 HD21 LEU A 43 -0.890 -0.622 -0.322 1.00 9.55 H new ATOM 0 HD22 LEU A 43 0.474 -1.663 -0.794 1.00 9.55 H new ATOM 0 HD23 LEU A 43 -0.986 -2.382 -0.075 1.00 9.55 H new ATOM 699 N ILE A 44 0.906 -2.738 5.016 1.00 4.58 N ATOM 700 CA ILE A 44 0.404 -3.188 6.277 1.00 5.55 C ATOM 701 C ILE A 44 -0.928 -2.655 6.677 1.00 5.46 C ATOM 702 O ILE A 44 -1.218 -1.462 6.764 1.00 6.04 O ATOM 703 CB ILE A 44 1.357 -3.023 7.424 1.00 6.80 C ATOM 704 CG1 ILE A 44 2.639 -3.866 7.319 1.00 10.31 C ATOM 705 CG2 ILE A 44 0.801 -3.272 8.836 1.00 7.39 C ATOM 706 CD1 ILE A 44 2.463 -5.384 7.360 1.00 13.90 C ATOM 0 H ILE A 44 1.133 -1.744 5.049 1.00 4.58 H new ATOM 0 HA ILE A 44 0.279 -4.251 6.072 1.00 5.55 H new ATOM 0 HB ILE A 44 1.569 -1.959 7.313 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.143 -3.606 6.388 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.304 -3.578 8.133 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.592 -3.119 9.571 1.00 7.39 H new ATOM 0 HG22 ILE A 44 -0.016 -2.578 9.033 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.433 -4.296 8.907 1.00 7.39 H new ATOM 0 HD11 ILE A 44 3.437 -5.866 7.278 1.00 13.90 H new ATOM 0 HD12 ILE A 44 1.995 -5.671 8.302 1.00 13.90 H new ATOM 0 HD13 ILE A 44 1.831 -5.700 6.530 1.00 13.90 H new ATOM 718 N PHE A 45 -1.885 -3.553 6.971 1.00 6.75 N ATOM 719 CA PHE A 45 -3.236 -3.295 7.364 1.00 4.70 C ATOM 720 C PHE A 45 -3.408 -3.732 8.778 1.00 6.34 C ATOM 721 O PHE A 45 -3.778 -4.840 9.163 1.00 5.45 O ATOM 722 CB PHE A 45 -4.134 -3.921 6.284 1.00 5.51 C ATOM 723 CG PHE A 45 -5.604 -3.702 6.393 1.00 5.98 C ATOM 724 CD1 PHE A 45 -6.106 -2.493 6.813 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.476 -4.687 5.991 1.00 5.87 C ATOM 726 CE1 PHE A 45 -7.457 -2.247 6.749 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.835 -4.493 5.928 1.00 6.64 C ATOM 728 CZ PHE A 45 -8.290 -3.265 6.347 1.00 6.84 C ATOM 0 H PHE A 45 -1.693 -4.554 6.929 1.00 6.75 H new ATOM 0 HA PHE A 45 -3.528 -2.245 7.397 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.809 -3.540 5.316 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.954 -4.996 6.280 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -5.438 -1.735 7.194 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.077 -5.651 5.714 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -7.855 -1.277 7.008 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.506 -5.260 5.570 1.00 6.64 H new ATOM 0 HZ PHE A 45 -9.356 -3.091 6.361 1.00 6.84 H new ATOM 738 N ALA A 46 -3.115 -2.869 9.768 1.00 6.53 N ATOM 739 CA ALA A 46 -3.132 -3.030 11.189 1.00 7.15 C ATOM 740 C ALA A 46 -2.148 -4.069 11.603 1.00 9.00 C ATOM 741 O ALA A 46 -0.987 -3.680 11.718 1.00 11.15 O ATOM 742 CB ALA A 46 -4.587 -3.123 11.679 1.00 8.99 C ATOM 0 H ALA A 46 -2.824 -1.921 9.529 1.00 6.53 H new ATOM 0 HA ALA A 46 -2.762 -2.157 11.726 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -4.599 -3.246 12.762 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -5.120 -2.211 11.411 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -5.074 -3.979 11.211 1.00 8.99 H new ATOM 748 N GLY A 47 -2.579 -5.335 11.738 1.00 9.35 N ATOM 749 CA GLY A 47 -1.762 -6.464 12.060 1.00 11.68 C ATOM 750 C GLY A 47 -1.611 -7.373 10.889 1.00 11.14 C ATOM 751 O GLY A 47 -0.754 -8.254 10.929 1.00 13.93 O ATOM 0 H GLY A 47 -3.560 -5.586 11.614 1.00 9.35 H new ATOM 0 HA2 GLY A 47 -0.780 -6.123 12.388 1.00 11.68 H new ATOM 0 HA3 GLY A 47 -2.205 -7.010 12.893 1.00 11.68 H new ATOM 755 N LYS A 48 -2.385 -7.188 9.805 1.00 10.47 N ATOM 756 CA LYS A 48 -2.520 -8.001 8.636 1.00 8.82 C ATOM 757 C LYS A 48 -1.497 -7.569 7.642 1.00 7.68 C ATOM 758 O LYS A 48 -1.303 -6.394 7.337 1.00 6.47 O ATOM 759 CB LYS A 48 -3.860 -7.827 7.902 1.00 9.74 C ATOM 760 CG LYS A 48 -5.064 -7.825 8.846 1.00 14.14 C ATOM 761 CD LYS A 48 -6.466 -7.677 8.253 1.00 16.32 C ATOM 762 CE LYS A 48 -7.609 -7.947 9.234 1.00 20.04 C ATOM 763 NZ LYS A 48 -7.608 -7.080 10.434 1.00 23.92 N ATOM 0 H LYS A 48 -2.988 -6.368 9.745 1.00 10.47 H new ATOM 0 HA LYS A 48 -2.424 -9.030 8.982 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -3.843 -6.892 7.343 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -3.977 -8.631 7.175 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -5.042 -8.757 9.411 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -4.921 -7.015 9.561 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -6.574 -6.666 7.860 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -6.562 -8.359 7.408 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -8.557 -7.820 8.711 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -7.558 -8.988 9.554 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -8.413 -7.329 11.043 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -6.721 -7.216 10.960 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -7.689 -6.085 10.143 1.00 23.92 H new ATOM 777 N GLN A 49 -0.865 -8.574 7.008 1.00 8.89 N ATOM 778 CA GLN A 49 0.115 -8.437 5.976 1.00 7.18 C ATOM 779 C GLN A 49 -0.519 -8.840 4.690 1.00 8.23 C ATOM 780 O GLN A 49 -1.056 -9.929 4.492 1.00 9.70 O ATOM 781 CB GLN A 49 1.433 -9.160 6.303 1.00 11.67 C ATOM 782 CG GLN A 49 2.545 -9.074 5.255 1.00 15.82 C ATOM 783 CD GLN A 49 3.762 -9.898 5.652 1.00 20.21 C ATOM 784 OE1 GLN A 49 4.185 -9.705 6.791 1.00 23.23 O ATOM 785 NE2 GLN A 49 4.236 -10.879 4.838 1.00 20.67 N ATOM 0 H GLN A 49 -1.054 -9.551 7.234 1.00 8.89 H new ATOM 0 HA GLN A 49 0.431 -7.398 5.888 1.00 7.18 H new ATOM 0 HB2 GLN A 49 1.818 -8.758 7.240 1.00 11.67 H new ATOM 0 HB3 GLN A 49 1.209 -10.213 6.476 1.00 11.67 H new ATOM 0 HG2 GLN A 49 2.167 -9.424 4.294 1.00 15.82 H new ATOM 0 HG3 GLN A 49 2.839 -8.033 5.122 1.00 15.82 H new ATOM 0 HE21 GLN A 49 3.849 -10.996 3.901 1.00 20.67 H new ATOM 0 HE22 GLN A 49 4.978 -11.498 5.164 1.00 20.67 H new ATOM 794 N LEU A 50 -0.590 -7.875 3.756 1.00 6.51 N ATOM 795 CA LEU A 50 -1.341 -8.065 2.554 1.00 7.41 C ATOM 796 C LEU A 50 -0.584 -8.855 1.542 1.00 8.27 C ATOM 797 O LEU A 50 0.592 -9.166 1.729 1.00 8.34 O ATOM 798 CB LEU A 50 -1.697 -6.700 1.939 1.00 7.13 C ATOM 799 CG LEU A 50 -2.488 -5.732 2.834 1.00 7.53 C ATOM 800 CD1 LEU A 50 -2.762 -4.370 2.173 1.00 9.11 C ATOM 801 CD2 LEU A 50 -3.753 -6.402 3.398 1.00 8.14 C ATOM 0 H LEU A 50 -0.130 -6.968 3.832 1.00 6.51 H new ATOM 0 HA LEU A 50 -2.243 -8.616 2.822 1.00 7.41 H new ATOM 0 HB2 LEU A 50 -0.771 -6.209 1.639 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -2.274 -6.875 1.031 1.00 7.13 H new ATOM 0 HG LEU A 50 -1.848 -5.495 3.684 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -3.324 -3.738 2.861 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -1.816 -3.888 1.928 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -3.341 -4.518 1.261 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -4.291 -5.693 4.027 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -4.395 -6.718 2.576 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -3.470 -7.271 3.992 1.00 8.14 H new ATOM 813 N GLU A 51 -1.329 -9.368 0.547 1.00 9.43 N ATOM 814 CA GLU A 51 -0.922 -10.155 -0.576 1.00 11.90 C ATOM 815 C GLU A 51 -1.015 -9.246 -1.752 1.00 11.49 C ATOM 816 O GLU A 51 -1.543 -8.152 -1.563 1.00 9.88 O ATOM 817 CB GLU A 51 -1.793 -11.397 -0.829 1.00 16.56 C ATOM 818 CG GLU A 51 -1.875 -12.311 0.396 1.00 26.06 C ATOM 819 CD GLU A 51 -3.083 -13.237 0.406 1.00 29.86 C ATOM 820 OE1 GLU A 51 -3.086 -14.325 -0.229 1.00 32.13 O ATOM 821 OE2 GLU A 51 -4.011 -12.967 1.214 1.00 33.44 O ATOM 0 H GLU A 51 -2.337 -9.210 0.531 1.00 9.43 H new ATOM 0 HA GLU A 51 0.080 -10.542 -0.391 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -2.797 -11.082 -1.112 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -1.386 -11.958 -1.671 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.969 -12.914 0.446 1.00 26.06 H new ATOM 0 HG3 GLU A 51 -1.897 -11.694 1.294 1.00 26.06 H new ATOM 828 N ASP A 52 -0.442 -9.545 -2.932 1.00 12.71 N ATOM 829 CA ASP A 52 -0.285 -8.639 -4.027 1.00 16.56 C ATOM 830 C ASP A 52 -1.445 -8.483 -4.950 1.00 15.83 C ATOM 831 O ASP A 52 -2.059 -7.435 -5.141 1.00 17.21 O ATOM 832 CB ASP A 52 1.034 -8.742 -4.810 1.00 21.05 C ATOM 833 CG ASP A 52 2.330 -8.750 -4.011 1.00 25.12 C ATOM 834 OD1 ASP A 52 2.590 -7.780 -3.250 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.128 -9.708 -4.195 1.00 28.37 O ATOM 0 H ASP A 52 -0.067 -10.472 -3.132 1.00 12.71 H new ATOM 0 HA ASP A 52 -0.238 -7.709 -3.461 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.001 -9.655 -5.405 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.076 -7.907 -5.509 1.00 21.05 H new ATOM 840 N GLY A 53 -1.888 -9.645 -5.462 1.00 15.00 N ATOM 841 CA GLY A 53 -3.020 -9.726 -6.332 1.00 11.77 C ATOM 842 C GLY A 53 -4.328 -10.013 -5.679 1.00 11.10 C ATOM 843 O GLY A 53 -4.993 -10.967 -6.079 1.00 11.25 O ATOM 0 H GLY A 53 -1.451 -10.546 -5.268 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -3.106 -8.783 -6.873 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -2.829 -10.502 -7.073 1.00 11.77 H new ATOM 847 N ARG A 54 -4.756 -9.298 -4.623 1.00 8.53 N ATOM 848 CA ARG A 54 -6.046 -9.504 -4.042 1.00 9.05 C ATOM 849 C ARG A 54 -6.506 -8.092 -3.919 1.00 8.96 C ATOM 850 O ARG A 54 -5.688 -7.175 -3.851 1.00 11.60 O ATOM 851 CB ARG A 54 -6.086 -10.095 -2.622 1.00 7.97 C ATOM 852 CG ARG A 54 -6.062 -11.625 -2.641 1.00 9.62 C ATOM 853 CD ARG A 54 -5.925 -12.172 -1.219 1.00 12.20 C ATOM 854 NE ARG A 54 -7.289 -12.040 -0.633 1.00 18.23 N ATOM 855 CZ ARG A 54 -7.612 -12.250 0.676 1.00 22.08 C ATOM 856 NH1 ARG A 54 -6.683 -12.810 1.504 1.00 23.38 N ATOM 857 NH2 ARG A 54 -8.874 -11.993 1.129 1.00 25.50 N ATOM 0 H ARG A 54 -4.203 -8.571 -4.169 1.00 8.53 H new ATOM 0 HA ARG A 54 -6.615 -10.213 -4.643 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -5.234 -9.725 -2.051 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.986 -9.752 -2.111 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -6.977 -12.004 -3.097 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -5.231 -11.975 -3.254 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -5.594 -13.211 -1.224 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.191 -11.606 -0.646 1.00 12.20 H new ATOM 0 HE ARG A 54 -8.044 -11.770 -1.263 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.764 -13.064 1.142 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -6.907 -12.974 2.485 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -9.584 -11.641 0.487 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -9.106 -12.153 2.109 1.00 25.50 H new ATOM 871 N THR A 55 -7.827 -7.845 -3.874 1.00 9.05 N ATOM 872 CA THR A 55 -8.448 -6.560 -3.955 1.00 9.03 C ATOM 873 C THR A 55 -8.550 -5.872 -2.637 1.00 8.15 C ATOM 874 O THR A 55 -8.674 -6.453 -1.561 1.00 5.91 O ATOM 875 CB THR A 55 -9.766 -6.458 -4.664 1.00 11.15 C ATOM 876 OG1 THR A 55 -10.877 -7.051 -4.009 1.00 11.95 O ATOM 877 CG2 THR A 55 -9.669 -7.134 -6.042 1.00 11.71 C ATOM 0 H THR A 55 -8.508 -8.597 -3.774 1.00 9.05 H new ATOM 0 HA THR A 55 -7.738 -6.048 -4.604 1.00 9.03 H new ATOM 0 HB THR A 55 -9.950 -5.385 -4.708 1.00 11.15 H new ATOM 0 HG1 THR A 55 -11.682 -6.926 -4.553 1.00 11.95 H new ATOM 0 HG21 THR A 55 -10.629 -7.057 -6.553 1.00 11.71 H new ATOM 0 HG22 THR A 55 -8.901 -6.640 -6.636 1.00 11.71 H new ATOM 0 HG23 THR A 55 -9.409 -8.185 -5.914 1.00 11.71 H new ATOM 885 N LEU A 56 -8.694 -4.535 -2.679 1.00 6.91 N ATOM 886 CA LEU A 56 -9.071 -3.809 -1.506 1.00 8.29 C ATOM 887 C LEU A 56 -10.392 -4.144 -0.905 1.00 8.05 C ATOM 888 O LEU A 56 -10.598 -3.983 0.297 1.00 10.17 O ATOM 889 CB LEU A 56 -8.915 -2.300 -1.759 1.00 6.60 C ATOM 890 CG LEU A 56 -7.523 -1.712 -2.051 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.558 -1.150 -3.482 1.00 8.64 C ATOM 892 CD2 LEU A 56 -6.995 -0.682 -1.038 1.00 9.85 C ATOM 0 H LEU A 56 -8.552 -3.964 -3.512 1.00 6.91 H new ATOM 0 HA LEU A 56 -8.377 -4.140 -0.733 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.559 -2.043 -2.600 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -9.310 -1.782 -0.885 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.800 -2.521 -1.949 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.586 -0.722 -3.729 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.790 -1.952 -4.182 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -8.323 -0.376 -3.550 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -6.008 -0.339 -1.348 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -7.677 0.167 -0.994 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -6.926 -1.143 -0.053 1.00 9.85 H new ATOM 904 N SER A 57 -11.363 -4.433 -1.791 1.00 8.92 N ATOM 905 CA SER A 57 -12.716 -4.776 -1.483 1.00 9.00 C ATOM 906 C SER A 57 -12.811 -6.077 -0.763 1.00 9.44 C ATOM 907 O SER A 57 -13.611 -6.196 0.164 1.00 10.91 O ATOM 908 CB SER A 57 -13.529 -4.697 -2.786 1.00 10.32 C ATOM 909 OG SER A 57 -14.905 -5.013 -2.635 1.00 13.59 O ATOM 0 H SER A 57 -11.187 -4.426 -2.796 1.00 8.92 H new ATOM 0 HA SER A 57 -13.148 -4.067 -0.777 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.442 -3.690 -3.195 1.00 10.32 H new ATOM 0 HB3 SER A 57 -13.090 -5.377 -3.516 1.00 10.32 H new ATOM 0 HG SER A 57 -15.355 -4.940 -3.503 1.00 13.59 H new ATOM 915 N ASP A 58 -11.972 -7.055 -1.147 1.00 9.11 N ATOM 916 CA ASP A 58 -11.859 -8.369 -0.594 1.00 7.91 C ATOM 917 C ASP A 58 -11.419 -8.343 0.830 1.00 9.12 C ATOM 918 O ASP A 58 -12.058 -8.917 1.709 1.00 8.61 O ATOM 919 CB ASP A 58 -10.868 -9.232 -1.393 1.00 8.41 C ATOM 920 CG ASP A 58 -11.085 -10.728 -1.218 1.00 11.50 C ATOM 921 OD1 ASP A 58 -12.179 -11.230 -0.846 1.00 10.05 O ATOM 922 OD2 ASP A 58 -10.068 -11.447 -1.405 1.00 11.70 O ATOM 0 H ASP A 58 -11.314 -6.911 -1.913 1.00 9.11 H new ATOM 0 HA ASP A 58 -12.857 -8.804 -0.651 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -10.952 -8.982 -2.451 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -9.852 -8.982 -1.086 1.00 8.41 H new ATOM 927 N TYR A 59 -10.279 -7.662 1.049 1.00 7.97 N ATOM 928 CA TYR A 59 -9.852 -7.387 2.385 1.00 8.45 C ATOM 929 C TYR A 59 -10.676 -6.512 3.266 1.00 10.98 C ATOM 930 O TYR A 59 -10.448 -6.558 4.474 1.00 12.95 O ATOM 931 CB TYR A 59 -8.444 -6.776 2.482 1.00 7.94 C ATOM 932 CG TYR A 59 -7.409 -7.776 2.096 1.00 6.91 C ATOM 933 CD1 TYR A 59 -7.010 -8.745 2.987 1.00 6.98 C ATOM 934 CD2 TYR A 59 -6.777 -7.773 0.875 1.00 4.59 C ATOM 935 CE1 TYR A 59 -5.924 -9.567 2.801 1.00 6.52 C ATOM 936 CE2 TYR A 59 -5.681 -8.563 0.616 1.00 5.39 C ATOM 937 CZ TYR A 59 -5.278 -9.442 1.593 1.00 6.76 C ATOM 938 OH TYR A 59 -4.077 -10.143 1.352 1.00 7.63 O ATOM 0 H TYR A 59 -9.664 -7.308 0.316 1.00 7.97 H new ATOM 0 HA TYR A 59 -9.935 -8.412 2.748 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -8.375 -5.904 1.832 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -8.261 -6.430 3.499 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -7.587 -8.868 3.891 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -7.153 -7.129 0.094 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -5.598 -10.267 3.556 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -5.154 -8.495 -0.324 1.00 5.39 H new ATOM 0 HH TYR A 59 -4.254 -11.107 1.357 1.00 7.63 H new ATOM 948 N ASN A 60 -11.590 -5.717 2.682 1.00 12.38 N ATOM 949 CA ASN A 60 -12.342 -4.723 3.383 1.00 13.94 C ATOM 950 C ASN A 60 -11.607 -3.520 3.864 1.00 14.16 C ATOM 951 O ASN A 60 -11.745 -3.072 5.001 1.00 14.26 O ATOM 952 CB ASN A 60 -13.227 -5.337 4.481 1.00 19.23 C ATOM 953 CG ASN A 60 -14.419 -6.164 4.020 1.00 22.65 C ATOM 954 OD1 ASN A 60 -15.333 -5.778 3.292 1.00 25.45 O ATOM 955 ND2 ASN A 60 -14.392 -7.416 4.548 1.00 24.09 N ATOM 0 H ASN A 60 -11.813 -5.768 1.688 1.00 12.38 H new ATOM 0 HA ASN A 60 -12.978 -4.312 2.599 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -12.599 -5.968 5.110 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -13.598 -4.528 5.110 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -15.147 -8.072 4.345 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -13.617 -7.700 5.147 1.00 24.09 H new ATOM 962 N ILE A 61 -10.753 -3.040 2.942 1.00 11.08 N ATOM 963 CA ILE A 61 -10.157 -1.743 3.024 1.00 11.78 C ATOM 964 C ILE A 61 -11.048 -0.680 2.478 1.00 13.74 C ATOM 965 O ILE A 61 -11.326 -0.707 1.281 1.00 14.60 O ATOM 966 CB ILE A 61 -8.819 -1.741 2.346 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.826 -2.821 2.808 1.00 11.56 C ATOM 968 CG2 ILE A 61 -8.157 -0.374 2.586 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.618 -2.971 1.885 1.00 11.42 C ATOM 0 H ILE A 61 -10.469 -3.569 2.117 1.00 11.08 H new ATOM 0 HA ILE A 61 -10.009 -1.511 4.079 1.00 11.78 H new ATOM 0 HB ILE A 61 -9.031 -1.955 1.298 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.478 -2.578 3.812 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -8.345 -3.777 2.873 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -7.181 -0.352 2.100 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.787 0.413 2.171 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -8.033 -0.213 3.657 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.960 -3.749 2.271 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -6.956 -3.244 0.885 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -6.075 -2.027 1.839 1.00 11.42 H new ATOM 981 N GLN A 62 -11.560 0.230 3.326 1.00 13.97 N ATOM 982 CA GLN A 62 -12.537 1.203 2.949 1.00 15.52 C ATOM 983 C GLN A 62 -11.840 2.364 2.327 1.00 13.94 C ATOM 984 O GLN A 62 -10.628 2.398 2.119 1.00 12.15 O ATOM 985 CB GLN A 62 -13.411 1.667 4.127 1.00 19.53 C ATOM 986 CG GLN A 62 -14.509 0.714 4.603 1.00 26.38 C ATOM 987 CD GLN A 62 -15.683 1.377 5.310 1.00 30.61 C ATOM 988 OE1 GLN A 62 -16.755 1.551 4.734 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.474 1.789 6.589 1.00 32.71 N ATOM 0 H GLN A 62 -11.285 0.290 4.306 1.00 13.97 H new ATOM 0 HA GLN A 62 -13.217 0.737 2.236 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.755 1.875 4.972 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.880 2.610 3.848 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.888 0.164 3.742 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -14.065 -0.017 5.278 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -14.571 1.628 7.036 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -16.220 2.259 7.102 1.00 32.71 H new ATOM 998 N LYS A 63 -12.628 3.379 1.929 1.00 11.73 N ATOM 999 CA LYS A 63 -12.128 4.692 1.663 1.00 11.97 C ATOM 1000 C LYS A 63 -11.680 5.446 2.868 1.00 10.41 C ATOM 1001 O LYS A 63 -12.132 5.151 3.973 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.203 5.400 0.821 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.572 5.637 1.460 1.00 16.98 C ATOM 1004 CD LYS A 63 -14.694 6.883 2.340 1.00 20.19 C ATOM 1005 CE LYS A 63 -16.077 7.075 2.965 1.00 23.42 C ATOM 1006 NZ LYS A 63 -15.969 8.057 4.067 1.00 25.97 N ATOM 0 H LYS A 63 -13.634 3.285 1.789 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.194 4.632 1.105 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -12.805 6.368 0.515 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -13.354 4.816 -0.087 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.315 5.703 0.666 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.826 4.765 2.062 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -13.952 6.826 3.137 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -14.452 7.762 1.742 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.785 7.426 2.214 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.456 6.125 3.342 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -16.855 8.596 4.140 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -15.793 7.557 4.962 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -15.182 8.709 3.875 1.00 25.97 H new ATOM 1020 N GLU A 64 -10.725 6.380 2.713 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.083 7.069 3.790 1.00 10.94 C ATOM 1022 C GLU A 64 -9.397 6.216 4.800 1.00 9.74 C ATOM 1023 O GLU A 64 -9.152 6.681 5.912 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.082 8.071 4.392 1.00 18.31 C ATOM 1025 CG GLU A 64 -11.536 9.106 3.361 1.00 24.16 C ATOM 1026 CD GLU A 64 -12.722 9.845 3.963 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -12.668 10.511 5.031 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.791 9.772 3.299 1.00 32.61 O ATOM 0 H GLU A 64 -10.385 6.668 1.796 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.233 7.605 3.368 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -11.950 7.534 4.775 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -10.622 8.579 5.239 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -10.727 9.799 3.129 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -11.818 8.621 2.426 1.00 24.16 H new ATOM 1035 N SER A 65 -9.031 4.969 4.451 1.00 6.85 N ATOM 1036 CA SER A 65 -8.370 4.091 5.366 1.00 6.90 C ATOM 1037 C SER A 65 -6.884 4.186 5.323 1.00 4.72 C ATOM 1038 O SER A 65 -6.272 4.306 4.263 1.00 3.91 O ATOM 1039 CB SER A 65 -8.876 2.650 5.179 1.00 7.28 C ATOM 1040 OG SER A 65 -8.395 1.777 6.191 1.00 10.56 O ATOM 0 H SER A 65 -9.195 4.567 3.528 1.00 6.85 H new ATOM 0 HA SER A 65 -8.633 4.420 6.371 1.00 6.90 H new ATOM 0 HB2 SER A 65 -9.966 2.646 5.186 1.00 7.28 H new ATOM 0 HB3 SER A 65 -8.562 2.280 4.203 1.00 7.28 H new ATOM 0 HG SER A 65 -8.741 0.874 6.035 1.00 10.56 H new ATOM 1046 N THR A 66 -6.232 4.108 6.498 1.00 4.48 N ATOM 1047 CA THR A 66 -4.820 4.293 6.625 1.00 3.80 C ATOM 1048 C THR A 66 -3.943 3.089 6.658 1.00 4.60 C ATOM 1049 O THR A 66 -3.696 2.523 7.722 1.00 5.33 O ATOM 1050 CB THR A 66 -4.428 5.104 7.825 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.267 6.248 7.872 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.010 5.683 7.688 1.00 3.40 C ATOM 0 H THR A 66 -6.700 3.911 7.383 1.00 4.48 H new ATOM 0 HA THR A 66 -4.642 4.805 5.679 1.00 3.80 H new ATOM 0 HB THR A 66 -4.499 4.451 8.695 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.031 6.795 8.650 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.766 6.263 8.578 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.294 4.869 7.578 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.964 6.328 6.811 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.405 2.661 5.502 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.469 1.580 5.468 1.00 3.85 C ATOM 1062 C LEU A 67 -1.126 2.081 5.875 1.00 3.80 C ATOM 1063 O LEU A 67 -0.865 3.277 5.755 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.386 0.975 4.056 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.698 0.410 3.485 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -3.460 0.099 1.997 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -4.346 -0.743 4.271 1.00 8.12 C ATOM 0 H LEU A 67 -3.618 3.064 4.590 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.803 0.804 6.157 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.017 1.742 3.375 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.645 0.176 4.068 1.00 7.18 H new ATOM 0 HG LEU A 67 -4.466 1.175 3.596 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -4.373 -0.305 1.559 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -3.181 1.014 1.474 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -2.658 -0.633 1.902 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -5.263 -1.055 3.770 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -3.655 -1.584 4.319 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.580 -0.408 5.281 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.192 1.199 6.274 1.00 2.94 N ATOM 1080 CA HIS A 68 1.160 1.568 6.556 1.00 4.17 C ATOM 1081 C HIS A 68 1.953 1.093 5.387 1.00 5.32 C ATOM 1082 O HIS A 68 1.798 -0.049 4.957 1.00 7.70 O ATOM 1083 CB HIS A 68 1.727 0.913 7.827 1.00 5.57 C ATOM 1084 CG HIS A 68 0.908 1.334 9.011 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.367 2.407 9.747 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.170 0.853 9.686 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.475 2.567 10.761 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.489 1.665 10.756 1.00 16.30 N ATOM 0 H HIS A 68 -0.382 0.205 6.404 1.00 2.94 H new ATOM 0 HA HIS A 68 1.208 2.644 6.723 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.712 -0.172 7.728 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.767 1.206 7.968 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.706 -0.046 9.420 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.548 3.354 11.497 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.282 1.587 11.392 1.00 16.30 H new ATOM 1096 N LEU A 69 2.863 2.001 4.990 1.00 5.29 N ATOM 1097 CA LEU A 69 3.946 1.511 4.195 1.00 3.97 C ATOM 1098 C LEU A 69 5.155 1.192 5.006 1.00 5.07 C ATOM 1099 O LEU A 69 5.687 2.120 5.613 1.00 4.34 O ATOM 1100 CB LEU A 69 4.408 2.470 3.084 1.00 6.08 C ATOM 1101 CG LEU A 69 5.604 2.003 2.237 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.173 0.753 1.450 1.00 9.96 C ATOM 1103 CD2 LEU A 69 6.011 3.112 1.252 1.00 6.87 C ATOM 0 H LEU A 69 2.858 3.000 5.198 1.00 5.29 H new ATOM 0 HA LEU A 69 3.523 0.613 3.744 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.566 2.652 2.416 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.664 3.426 3.541 1.00 6.08 H new ATOM 0 HG LEU A 69 6.454 1.776 2.881 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.006 0.402 0.840 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.877 -0.031 2.147 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.330 1.002 0.805 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.859 2.775 0.655 1.00 6.87 H new ATOM 0 HD22 LEU A 69 5.172 3.341 0.595 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.291 4.007 1.807 1.00 6.87 H new ATOM 1115 N VAL A 70 5.600 -0.076 4.989 1.00 4.29 N ATOM 1116 CA VAL A 70 6.814 -0.459 5.642 1.00 6.26 C ATOM 1117 C VAL A 70 7.828 -0.639 4.564 1.00 9.22 C ATOM 1118 O VAL A 70 7.635 -1.360 3.586 1.00 9.36 O ATOM 1119 CB VAL A 70 6.612 -1.712 6.441 1.00 8.69 C ATOM 1120 CG1 VAL A 70 7.796 -1.948 7.394 1.00 9.76 C ATOM 1121 CG2 VAL A 70 5.297 -1.599 7.232 1.00 8.54 C ATOM 0 H VAL A 70 5.116 -0.842 4.520 1.00 4.29 H new ATOM 0 HA VAL A 70 7.147 0.297 6.353 1.00 6.26 H new ATOM 0 HB VAL A 70 6.556 -2.564 5.763 1.00 8.69 H new ATOM 0 HG11 VAL A 70 7.628 -2.862 7.963 1.00 9.76 H new ATOM 0 HG12 VAL A 70 8.715 -2.044 6.816 1.00 9.76 H new ATOM 0 HG13 VAL A 70 7.885 -1.105 8.079 1.00 9.76 H new ATOM 0 HG21 VAL A 70 5.144 -2.507 7.815 1.00 8.54 H new ATOM 0 HG22 VAL A 70 5.348 -0.741 7.903 1.00 8.54 H new ATOM 0 HG23 VAL A 70 4.466 -1.469 6.539 1.00 8.54 H new ATOM 1131 N LEU A 71 8.937 0.121 4.605 1.00 12.71 N ATOM 1132 CA LEU A 71 9.972 0.279 3.632 1.00 16.06 C ATOM 1133 C LEU A 71 11.119 -0.653 3.825 1.00 18.09 C ATOM 1134 O LEU A 71 11.184 -1.364 4.826 1.00 19.26 O ATOM 1135 CB LEU A 71 10.417 1.752 3.625 1.00 17.10 C ATOM 1136 CG LEU A 71 9.516 2.577 2.692 1.00 19.37 C ATOM 1137 CD1 LEU A 71 9.663 4.068 3.039 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.707 2.369 1.180 1.00 17.51 C ATOM 0 H LEU A 71 9.127 0.695 5.426 1.00 12.71 H new ATOM 0 HA LEU A 71 9.567 0.011 2.656 1.00 16.06 H new ATOM 0 HB2 LEU A 71 10.373 2.157 4.636 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.454 1.824 3.298 1.00 17.10 H new ATOM 0 HG LEU A 71 8.509 2.205 2.880 1.00 19.37 H new ATOM 0 HD11 LEU A 71 9.026 4.659 2.381 1.00 19.57 H new ATOM 0 HD12 LEU A 71 9.365 4.232 4.075 1.00 19.57 H new ATOM 0 HD13 LEU A 71 10.702 4.371 2.908 1.00 19.57 H new ATOM 0 HD21 LEU A 71 9.013 3.008 0.634 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.730 2.625 0.904 1.00 17.51 H new ATOM 0 HD23 LEU A 71 9.514 1.326 0.929 1.00 17.51 H new ATOM 1150 N ARG A 72 12.099 -0.569 2.909 1.00 21.47 N ATOM 1151 CA ARG A 72 13.374 -1.197 3.074 1.00 25.83 C ATOM 1152 C ARG A 72 14.349 -0.533 2.164 1.00 27.74 C ATOM 1153 O ARG A 72 13.915 0.202 1.277 1.00 30.65 O ATOM 1154 CB ARG A 72 13.272 -2.699 2.760 1.00 28.49 C ATOM 1155 CG ARG A 72 12.670 -3.185 1.440 1.00 31.79 C ATOM 1156 CD ARG A 72 12.669 -4.687 1.149 1.00 34.05 C ATOM 1157 NE ARG A 72 14.017 -5.220 0.804 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.338 -6.510 0.492 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.467 -7.553 0.622 1.00 35.02 N ATOM 1160 NH2 ARG A 72 15.647 -6.778 0.210 1.00 34.97 N ATOM 0 H ARG A 72 12.004 -0.054 2.034 1.00 21.47 H new ATOM 0 HA ARG A 72 13.710 -1.095 4.106 1.00 25.83 H new ATOM 0 HB2 ARG A 72 14.280 -3.108 2.822 1.00 28.49 H new ATOM 0 HB3 ARG A 72 12.693 -3.155 3.563 1.00 28.49 H new ATOM 0 HG2 ARG A 72 11.637 -2.838 1.399 1.00 31.79 H new ATOM 0 HG3 ARG A 72 13.205 -2.690 0.629 1.00 31.79 H new ATOM 0 HD2 ARG A 72 12.287 -5.219 2.021 1.00 34.05 H new ATOM 0 HD3 ARG A 72 11.984 -4.890 0.326 1.00 34.05 H new ATOM 0 HE ARG A 72 14.784 -4.548 0.801 1.00 35.08 H new ATOM 0 HH11 ARG A 72 12.522 -7.388 0.968 1.00 35.02 H new ATOM 0 HH12 ARG A 72 13.762 -8.497 0.373 1.00 35.02 H new ATOM 0 HH21 ARG A 72 16.338 -6.029 0.238 1.00 34.97 H new ATOM 0 HH22 ARG A 72 15.933 -7.728 -0.028 1.00 34.97 H new ATOM 1174 N LEU A 73 15.647 -0.884 2.185 1.00 28.93 N ATOM 1175 CA LEU A 73 16.713 -0.667 1.257 1.00 30.76 C ATOM 1176 C LEU A 73 16.818 -1.935 0.483 1.00 32.18 C ATOM 1177 O LEU A 73 15.903 -2.758 0.493 1.00 32.31 O ATOM 1178 CB LEU A 73 18.056 -0.244 1.877 1.00 30.53 C ATOM 1179 CG LEU A 73 17.850 1.045 2.690 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.033 1.120 3.671 1.00 29.11 C ATOM 1181 CD2 LEU A 73 17.618 2.353 1.915 1.00 29.57 C ATOM 0 H LEU A 73 15.998 -1.405 2.988 1.00 28.93 H new ATOM 0 HA LEU A 73 16.479 0.193 0.629 1.00 30.76 H new ATOM 0 HB2 LEU A 73 18.440 -1.037 2.519 1.00 30.53 H new ATOM 0 HB3 LEU A 73 18.797 -0.081 1.094 1.00 30.53 H new ATOM 0 HG LEU A 73 16.888 0.967 3.196 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.944 2.019 4.281 1.00 29.11 H new ATOM 0 HD12 LEU A 73 19.027 0.242 4.317 1.00 29.11 H new ATOM 0 HD13 LEU A 73 19.968 1.152 3.112 1.00 29.11 H new ATOM 0 HD21 LEU A 73 17.489 3.175 2.619 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.477 2.554 1.275 1.00 29.57 H new ATOM 0 HD23 LEU A 73 16.723 2.258 1.301 1.00 29.57 H new ATOM 1193 N ARG A 74 17.863 -2.132 -0.340 1.00 33.82 N ATOM 1194 CA ARG A 74 18.051 -3.313 -1.124 1.00 35.33 C ATOM 1195 C ARG A 74 18.696 -4.378 -0.306 1.00 36.22 C ATOM 1196 O ARG A 74 18.078 -5.429 -0.144 1.00 36.70 O ATOM 1197 CB ARG A 74 18.727 -3.152 -2.496 1.00 36.91 C ATOM 1198 CG ARG A 74 18.117 -2.177 -3.505 1.00 38.62 C ATOM 1199 CD ARG A 74 18.796 -2.125 -4.875 1.00 39.75 C ATOM 1200 NE ARG A 74 18.080 -1.170 -5.766 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.131 -1.567 -6.664 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.827 -2.846 -7.031 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.546 -0.516 -7.310 1.00 41.93 N ATOM 0 H ARG A 74 18.605 -1.443 -0.464 1.00 33.82 H new ATOM 0 HA ARG A 74 17.040 -3.607 -1.404 1.00 35.33 H new ATOM 0 HB2 ARG A 74 19.759 -2.846 -2.322 1.00 36.91 H new ATOM 0 HB3 ARG A 74 18.761 -4.135 -2.965 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.069 -2.441 -3.650 1.00 38.62 H new ATOM 0 HG3 ARG A 74 18.137 -1.177 -3.073 1.00 38.62 H new ATOM 0 HD2 ARG A 74 19.836 -1.819 -4.762 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.803 -3.118 -5.324 1.00 39.75 H new ATOM 0 HE ARG A 74 18.308 -0.178 -5.703 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.335 -3.629 -6.619 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.092 -3.019 -7.717 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.835 0.439 -7.096 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.820 -0.685 -8.006 1.00 41.93 H new ATOM 1217 N GLY A 75 19.944 -4.067 0.088 1.00 36.31 N ATOM 1218 CA GLY A 75 20.787 -5.081 0.644 1.00 36.07 C ATOM 1219 C GLY A 75 20.747 -5.029 2.132 1.00 36.16 C ATOM 1220 O GLY A 75 21.696 -4.532 2.737 1.00 36.26 O ATOM 0 H GLY A 75 20.362 -3.139 0.025 1.00 36.31 H new ATOM 0 HA2 GLY A 75 20.462 -6.063 0.299 1.00 36.07 H new ATOM 0 HA3 GLY A 75 21.811 -4.943 0.296 1.00 36.07 H new ATOM 1224 N GLY A 76 19.610 -5.578 2.596 1.00 36.05 N ATOM 1225 CA GLY A 76 19.341 -5.511 3.999 1.00 36.19 C ATOM 1226 C GLY A 76 18.636 -6.797 4.406 1.00 36.20 C ATOM 1227 O GLY A 76 19.027 -7.429 5.424 1.00 36.13 O ATOM 1228 OXT GLY A 76 17.632 -7.193 3.755 1.00 36.27 O ATOM 0 H GLY A 76 18.905 -6.049 2.029 1.00 36.05 H new ATOM 0 HA2 GLY A 76 20.268 -5.391 4.559 1.00 36.19 H new ATOM 0 HA3 GLY A 76 18.717 -4.646 4.226 1.00 36.19 H new TER 1232 GLY A 76