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 7 THR OG1 : rot 126:sc= 1.59 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0.696 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 146:sc= 1.3 (180deg=0.938) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -173:sc= 1.25 (180deg=1.2) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -48:sc= 0.125 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0955 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 0.963 (180deg=-0.0914!) USER MOD Single : A 29 LYS NZ :NH3+ -114:sc= 0.743 (180deg=-0.0193) USER MOD Single : A 31 GLN : amide:sc= -0.377 K(o=-0.38,f=-1.8) USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= 0.345 (180deg=0.197) USER MOD Single : A 40 GLN : amide:sc= 0.218 X(o=0.22,f=-0.19) USER MOD Single : A 41 GLN : amide:sc= -0.0225 K(o=-0.022,f=-3.8!) USER MOD Single : A 48 LYS NZ :NH3+ 179:sc= -0.0354 (180deg=-0.0436) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 55 THR OG1 : rot -65:sc= 1.15 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot -163:sc= -0.0442 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00132) 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 HE2:sc= 0.823 K(o=0.82,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.736 2.040 -5.293 1.00 9.67 N ATOM 2 CA MET A 1 -12.776 2.761 -4.001 1.00 10.38 C ATOM 3 C MET A 1 -11.461 3.296 -3.548 1.00 9.62 C ATOM 4 O MET A 1 -10.445 2.992 -4.173 1.00 9.62 O ATOM 5 CB MET A 1 -13.520 1.959 -2.920 1.00 13.77 C ATOM 6 CG MET A 1 -12.824 0.659 -2.512 1.00 16.29 C ATOM 7 SD MET A 1 -11.628 0.934 -1.171 1.00 17.17 S ATOM 8 CE MET A 1 -11.417 -0.823 -0.766 1.00 16.11 C ATOM 0 H1 MET A 1 -13.426 1.262 -5.278 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.972 2.697 -6.064 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.782 1.654 -5.446 1.00 9.67 H new ATOM 0 HA MET A 1 -13.365 3.659 -4.186 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.640 2.586 -2.037 1.00 13.77 H new ATOM 0 HB3 MET A 1 -14.521 1.724 -3.282 1.00 13.77 H new ATOM 0 HG2 MET A 1 -13.570 -0.069 -2.192 1.00 16.29 H new ATOM 0 HG3 MET A 1 -12.312 0.233 -3.375 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.707 -0.924 0.055 1.00 16.11 H new ATOM 0 HE2 MET A 1 -12.377 -1.246 -0.470 1.00 16.11 H new ATOM 0 HE3 MET A 1 -11.040 -1.355 -1.640 1.00 16.11 H new ATOM 20 N GLN A 2 -11.432 4.192 -2.546 1.00 9.27 N ATOM 21 CA GLN A 2 -10.242 4.825 -2.069 1.00 9.07 C ATOM 22 C GLN A 2 -9.673 4.108 -0.893 1.00 8.72 C ATOM 23 O GLN A 2 -10.396 3.553 -0.067 1.00 8.22 O ATOM 24 CB GLN A 2 -10.489 6.298 -1.701 1.00 14.46 C ATOM 25 CG GLN A 2 -10.839 7.106 -2.953 1.00 17.01 C ATOM 26 CD GLN A 2 -11.327 8.511 -2.634 1.00 20.10 C ATOM 27 OE1 GLN A 2 -11.210 9.108 -1.565 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.967 9.214 -3.607 1.00 19.49 N ATOM 0 H GLN A 2 -12.272 4.488 -2.048 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.523 4.785 -2.887 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -11.300 6.368 -0.976 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -9.601 6.715 -1.227 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.961 7.169 -3.596 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -11.609 6.579 -3.516 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.109 8.798 -4.527 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -12.304 10.158 -3.416 1.00 19.49 H new ATOM 37 N ILE A 3 -8.331 4.041 -0.829 1.00 5.87 N ATOM 38 CA ILE A 3 -7.620 3.782 0.384 1.00 5.07 C ATOM 39 C ILE A 3 -6.528 4.795 0.425 1.00 4.01 C ATOM 40 O ILE A 3 -6.197 5.466 -0.552 1.00 4.61 O ATOM 41 CB ILE A 3 -7.023 2.405 0.370 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.972 2.197 -0.734 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.096 1.304 0.369 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.306 0.824 -0.669 1.00 10.83 C ATOM 0 H ILE A 3 -7.726 4.170 -1.640 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.280 3.841 1.249 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.477 2.317 1.309 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.446 2.320 -1.708 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.208 2.970 -0.652 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.614 0.326 0.359 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.712 1.395 1.264 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.724 1.408 -0.516 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.575 0.736 -1.472 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.805 0.708 0.292 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.062 0.047 -0.780 1.00 10.83 H new ATOM 56 N PHE A 4 -5.871 4.899 1.594 1.00 4.55 N ATOM 57 CA PHE A 4 -4.765 5.785 1.787 1.00 4.68 C ATOM 58 C PHE A 4 -3.487 5.104 2.135 1.00 5.30 C ATOM 59 O PHE A 4 -3.418 3.952 2.560 1.00 5.58 O ATOM 60 CB PHE A 4 -5.054 6.699 2.990 1.00 4.83 C ATOM 61 CG PHE A 4 -6.387 7.331 2.784 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.531 8.329 1.849 1.00 6.69 C ATOM 63 CD2 PHE A 4 -7.452 7.021 3.597 1.00 8.34 C ATOM 64 CE1 PHE A 4 -7.749 8.895 1.555 1.00 9.10 C ATOM 65 CE2 PHE A 4 -8.618 7.736 3.459 1.00 10.61 C ATOM 66 CZ PHE A 4 -8.784 8.620 2.419 1.00 8.90 C ATOM 0 H PHE A 4 -6.113 4.356 2.423 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.654 6.306 0.836 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -5.045 6.123 3.916 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -4.281 7.462 3.082 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.654 8.681 1.326 1.00 6.69 H new ATOM 0 HD2 PHE A 4 -7.374 6.231 4.330 1.00 8.34 H new ATOM 0 HE1 PHE A 4 -7.887 9.525 0.688 1.00 9.10 H new ATOM 0 HE2 PHE A 4 -9.414 7.602 4.177 1.00 10.61 H new ATOM 0 HZ PHE A 4 -9.739 9.105 2.278 1.00 8.90 H new ATOM 76 N VAL A 5 -2.356 5.788 1.885 1.00 4.44 N ATOM 77 CA VAL A 5 -1.011 5.540 2.304 1.00 3.87 C ATOM 78 C VAL A 5 -0.540 6.772 2.997 1.00 4.93 C ATOM 79 O VAL A 5 -0.535 7.876 2.455 1.00 6.84 O ATOM 80 CB VAL A 5 -0.236 5.191 1.069 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.248 4.861 1.303 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.706 3.871 0.435 1.00 9.13 C ATOM 0 H VAL A 5 -2.396 6.629 1.310 1.00 4.44 H new ATOM 0 HA VAL A 5 -0.896 4.714 3.005 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.388 6.087 0.468 1.00 2.99 H new ATOM 0 HG11 VAL A 5 1.722 4.622 0.351 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.746 5.721 1.750 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.329 4.006 1.974 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.113 3.664 -0.456 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.581 3.059 1.151 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.757 3.954 0.160 1.00 9.13 H new ATOM 92 N LYS A 6 -0.160 6.554 4.269 1.00 6.04 N ATOM 93 CA LYS A 6 0.424 7.610 5.035 1.00 6.12 C ATOM 94 C LYS A 6 1.882 7.328 5.161 1.00 6.57 C ATOM 95 O LYS A 6 2.355 6.202 5.307 1.00 5.76 O ATOM 96 CB LYS A 6 -0.267 7.784 6.398 1.00 7.45 C ATOM 97 CG LYS A 6 0.214 9.030 7.144 1.00 11.12 C ATOM 98 CD LYS A 6 -0.595 9.299 8.415 1.00 14.54 C ATOM 99 CE LYS A 6 -0.500 8.226 9.501 1.00 18.84 C ATOM 100 NZ LYS A 6 0.805 8.088 10.185 1.00 20.55 N ATOM 0 H LYS A 6 -0.254 5.665 4.759 1.00 6.04 H new ATOM 0 HA LYS A 6 0.283 8.564 4.526 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.345 7.847 6.250 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.080 6.903 7.011 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.266 8.910 7.405 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.146 9.894 6.484 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.267 10.248 8.838 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.643 9.418 8.138 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.259 8.436 10.255 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.753 7.265 9.053 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.746 7.332 10.897 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 1.539 7.850 9.488 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.049 8.985 10.652 1.00 20.55 H new ATOM 114 N THR A 7 2.673 8.351 4.791 1.00 7.41 N ATOM 115 CA THR A 7 4.098 8.277 4.702 1.00 7.48 C ATOM 116 C THR A 7 4.629 8.638 6.047 1.00 8.75 C ATOM 117 O THR A 7 3.967 9.212 6.910 1.00 8.58 O ATOM 118 CB THR A 7 4.825 9.020 3.621 1.00 9.61 C ATOM 119 OG1 THR A 7 4.891 10.438 3.685 1.00 11.78 O ATOM 120 CG2 THR A 7 4.313 8.660 2.216 1.00 9.17 C ATOM 0 H THR A 7 2.303 9.269 4.543 1.00 7.41 H new ATOM 0 HA THR A 7 4.300 7.254 4.386 1.00 7.48 H new ATOM 0 HB THR A 7 5.838 8.667 3.815 1.00 9.61 H new ATOM 0 HG1 THR A 7 5.826 10.725 3.629 1.00 11.78 H new ATOM 0 HG21 THR A 7 4.872 9.225 1.469 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.450 7.593 2.041 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.254 8.907 2.140 1.00 9.17 H new ATOM 128 N LEU A 8 5.925 8.359 6.272 1.00 9.84 N ATOM 129 CA LEU A 8 6.770 8.754 7.357 1.00 14.15 C ATOM 130 C LEU A 8 6.982 10.228 7.344 1.00 17.37 C ATOM 131 O LEU A 8 6.823 10.909 8.356 1.00 17.01 O ATOM 132 CB LEU A 8 8.198 8.188 7.275 1.00 16.63 C ATOM 133 CG LEU A 8 8.306 6.655 7.227 1.00 18.88 C ATOM 134 CD1 LEU A 8 9.777 6.210 7.152 1.00 18.59 C ATOM 135 CD2 LEU A 8 7.486 5.986 8.343 1.00 19.31 C ATOM 0 H LEU A 8 6.442 7.784 5.607 1.00 9.84 H new ATOM 0 HA LEU A 8 6.253 8.381 8.241 1.00 14.15 H new ATOM 0 HB2 LEU A 8 8.680 8.596 6.387 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.761 8.547 8.136 1.00 16.63 H new ATOM 0 HG LEU A 8 7.847 6.300 6.305 1.00 18.88 H new ATOM 0 HD11 LEU A 8 9.827 5.122 7.119 1.00 18.59 H new ATOM 0 HD12 LEU A 8 10.236 6.622 6.253 1.00 18.59 H new ATOM 0 HD13 LEU A 8 10.312 6.571 8.031 1.00 18.59 H new ATOM 0 HD21 LEU A 8 7.590 4.903 8.272 1.00 19.31 H new ATOM 0 HD22 LEU A 8 7.850 6.323 9.314 1.00 19.31 H new ATOM 0 HD23 LEU A 8 6.436 6.257 8.235 1.00 19.31 H new ATOM 147 N THR A 9 7.271 10.848 6.186 1.00 18.33 N ATOM 148 CA THR A 9 7.474 12.246 5.965 1.00 19.24 C ATOM 149 C THR A 9 6.317 13.156 6.196 1.00 19.48 C ATOM 150 O THR A 9 6.433 14.310 6.605 1.00 23.14 O ATOM 151 CB THR A 9 8.054 12.545 4.614 1.00 18.97 C ATOM 152 OG1 THR A 9 7.257 11.990 3.579 1.00 20.24 O ATOM 153 CG2 THR A 9 9.503 12.032 4.668 1.00 19.70 C ATOM 0 H THR A 9 7.372 10.316 5.322 1.00 18.33 H new ATOM 0 HA THR A 9 8.188 12.471 6.758 1.00 19.24 H new ATOM 0 HB THR A 9 8.061 13.609 4.376 1.00 18.97 H new ATOM 0 HG1 THR A 9 7.657 12.201 2.709 1.00 20.24 H new ATOM 0 HG21 THR A 9 9.991 12.218 3.711 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.044 12.553 5.458 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.503 10.962 4.873 1.00 19.70 H new ATOM 161 N GLY A 10 5.118 12.589 5.974 1.00 19.43 N ATOM 162 CA GLY A 10 3.884 13.190 6.376 1.00 18.74 C ATOM 163 C GLY A 10 3.039 13.464 5.179 1.00 17.62 C ATOM 164 O GLY A 10 2.154 14.317 5.204 1.00 19.74 O ATOM 0 H GLY A 10 5.003 11.691 5.504 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.354 12.529 7.062 1.00 18.74 H new ATOM 0 HA3 GLY A 10 4.080 14.118 6.914 1.00 18.74 H new ATOM 168 N LYS A 11 3.117 12.703 4.072 1.00 13.56 N ATOM 169 CA LYS A 11 2.151 12.691 3.018 1.00 11.91 C ATOM 170 C LYS A 11 1.111 11.641 3.203 1.00 10.18 C ATOM 171 O LYS A 11 1.353 10.505 3.606 1.00 9.10 O ATOM 172 CB LYS A 11 2.797 12.465 1.641 1.00 13.43 C ATOM 173 CG LYS A 11 3.931 13.447 1.340 1.00 16.69 C ATOM 174 CD LYS A 11 5.005 12.874 0.414 1.00 17.92 C ATOM 175 CE LYS A 11 4.609 12.787 -1.062 1.00 20.81 C ATOM 176 NZ LYS A 11 5.795 12.502 -1.899 1.00 21.93 N ATOM 0 H LYS A 11 3.894 12.064 3.904 1.00 13.56 H new ATOM 0 HA LYS A 11 1.687 13.676 3.058 1.00 11.91 H new ATOM 0 HB2 LYS A 11 3.183 11.447 1.591 1.00 13.43 H new ATOM 0 HB3 LYS A 11 2.033 12.555 0.869 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.512 14.345 0.886 1.00 16.69 H new ATOM 0 HG3 LYS A 11 4.396 13.751 2.278 1.00 16.69 H new ATOM 0 HD2 LYS A 11 5.901 13.489 0.498 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.269 11.876 0.763 1.00 17.92 H new ATOM 0 HE2 LYS A 11 3.863 12.004 -1.199 1.00 20.81 H new ATOM 0 HE3 LYS A 11 4.150 13.724 -1.378 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 5.534 12.563 -2.904 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 6.541 13.197 -1.692 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 6.145 11.545 -1.690 1.00 21.93 H new ATOM 190 N THR A 12 -0.163 12.030 3.017 1.00 9.63 N ATOM 191 CA THR A 12 -1.295 11.165 2.895 1.00 9.85 C ATOM 192 C THR A 12 -1.588 11.078 1.437 1.00 11.66 C ATOM 193 O THR A 12 -1.891 12.051 0.749 1.00 12.33 O ATOM 194 CB THR A 12 -2.578 11.497 3.598 1.00 10.85 C ATOM 195 OG1 THR A 12 -2.187 11.653 4.954 1.00 10.91 O ATOM 196 CG2 THR A 12 -3.488 10.261 3.495 1.00 9.63 C ATOM 0 H THR A 12 -0.418 13.015 2.947 1.00 9.63 H new ATOM 0 HA THR A 12 -0.985 10.251 3.401 1.00 9.85 H new ATOM 0 HB THR A 12 -3.093 12.370 3.198 1.00 10.85 H new ATOM 0 HG1 THR A 12 -2.972 11.876 5.497 1.00 10.91 H new ATOM 0 HG21 THR A 12 -4.435 10.463 3.996 1.00 9.63 H new ATOM 0 HG22 THR A 12 -3.675 10.033 2.446 1.00 9.63 H new ATOM 0 HG23 THR A 12 -3.001 9.410 3.970 1.00 9.63 H new ATOM 204 N ILE A 13 -1.524 9.876 0.837 1.00 10.42 N ATOM 205 CA ILE A 13 -1.618 9.580 -0.559 1.00 11.84 C ATOM 206 C ILE A 13 -2.886 8.817 -0.731 1.00 10.55 C ATOM 207 O ILE A 13 -3.052 7.737 -0.167 1.00 11.92 O ATOM 208 CB ILE A 13 -0.522 8.737 -1.141 1.00 14.86 C ATOM 209 CG1 ILE A 13 0.842 9.275 -0.675 1.00 14.87 C ATOM 210 CG2 ILE A 13 -0.637 8.674 -2.673 1.00 17.08 C ATOM 211 CD1 ILE A 13 1.845 8.132 -0.524 1.00 16.46 C ATOM 0 H ILE A 13 -1.393 9.027 1.388 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.558 10.536 -1.080 1.00 11.84 H new ATOM 0 HB ILE A 13 -0.618 7.712 -0.781 1.00 14.86 H new ATOM 0 HG12 ILE A 13 1.217 10.003 -1.394 1.00 14.87 H new ATOM 0 HG13 ILE A 13 0.729 9.795 0.276 1.00 14.87 H new ATOM 0 HG21 ILE A 13 0.168 8.058 -3.073 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.598 8.239 -2.948 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -0.562 9.680 -3.085 1.00 17.08 H new ATOM 0 HD11 ILE A 13 2.804 8.531 -0.194 1.00 16.46 H new ATOM 0 HD12 ILE A 13 1.476 7.419 0.213 1.00 16.46 H new ATOM 0 HD13 ILE A 13 1.972 7.630 -1.483 1.00 16.46 H new ATOM 223 N THR A 14 -3.866 9.375 -1.465 1.00 9.39 N ATOM 224 CA THR A 14 -5.044 8.609 -1.732 1.00 9.63 C ATOM 225 C THR A 14 -4.779 7.739 -2.912 1.00 11.20 C ATOM 226 O THR A 14 -4.508 8.380 -3.927 1.00 11.63 O ATOM 227 CB THR A 14 -6.170 9.522 -2.117 1.00 10.38 C ATOM 228 OG1 THR A 14 -6.292 10.471 -1.068 1.00 16.30 O ATOM 229 CG2 THR A 14 -7.487 8.734 -2.217 1.00 11.66 C ATOM 0 H THR A 14 -3.849 10.316 -1.859 1.00 9.39 H new ATOM 0 HA THR A 14 -5.302 8.032 -0.844 1.00 9.63 H new ATOM 0 HB THR A 14 -5.972 9.991 -3.081 1.00 10.38 H new ATOM 0 HG1 THR A 14 -6.303 10.006 -0.206 1.00 16.30 H new ATOM 0 HG21 THR A 14 -8.295 9.410 -2.497 1.00 11.66 H new ATOM 0 HG22 THR A 14 -7.388 7.954 -2.972 1.00 11.66 H new ATOM 0 HG23 THR A 14 -7.713 8.279 -1.253 1.00 11.66 H new ATOM 237 N LEU A 15 -4.931 6.403 -2.908 1.00 8.29 N ATOM 238 CA LEU A 15 -4.935 5.570 -4.071 1.00 9.03 C ATOM 239 C LEU A 15 -6.317 5.134 -4.417 1.00 8.59 C ATOM 240 O LEU A 15 -7.108 4.860 -3.516 1.00 7.79 O ATOM 241 CB LEU A 15 -3.934 4.407 -3.967 1.00 11.08 C ATOM 242 CG LEU A 15 -2.449 4.775 -3.808 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.874 5.694 -4.899 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.951 5.372 -2.481 1.00 15.88 C ATOM 0 H LEU A 15 -5.058 5.875 -2.045 1.00 8.29 H new ATOM 0 HA LEU A 15 -4.581 6.172 -4.908 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -4.222 3.787 -3.118 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -4.036 3.791 -4.860 1.00 11.08 H new ATOM 0 HG LEU A 15 -2.082 3.751 -3.877 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.822 5.891 -4.692 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.968 5.208 -5.870 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -2.424 6.635 -4.909 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.881 5.569 -2.549 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -2.480 6.304 -2.280 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -2.139 4.667 -1.671 1.00 15.88 H new ATOM 256 N GLU A 16 -6.660 4.993 -5.710 1.00 11.04 N ATOM 257 CA GLU A 16 -7.878 4.316 -6.030 1.00 11.50 C ATOM 258 C GLU A 16 -7.649 2.895 -6.412 1.00 10.13 C ATOM 259 O GLU A 16 -6.624 2.548 -6.996 1.00 9.83 O ATOM 260 CB GLU A 16 -8.651 4.972 -7.186 1.00 17.22 C ATOM 261 CG GLU A 16 -9.165 6.404 -7.023 1.00 23.33 C ATOM 262 CD GLU A 16 -10.171 6.845 -8.076 1.00 26.99 C ATOM 263 OE1 GLU A 16 -10.698 5.936 -8.771 1.00 28.86 O ATOM 264 OE2 GLU A 16 -10.503 8.059 -8.142 1.00 28.90 O ATOM 0 H GLU A 16 -6.119 5.332 -6.505 1.00 11.04 H new ATOM 0 HA GLU A 16 -8.465 4.379 -5.114 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -8.006 4.953 -8.064 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -9.510 4.338 -7.408 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -9.624 6.500 -6.039 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -8.314 7.085 -7.046 1.00 23.33 H new ATOM 271 N VAL A 17 -8.437 1.984 -5.813 1.00 8.99 N ATOM 272 CA VAL A 17 -8.232 0.569 -5.813 1.00 8.85 C ATOM 273 C VAL A 17 -9.525 -0.134 -6.046 1.00 8.04 C ATOM 274 O VAL A 17 -10.563 0.523 -5.977 1.00 8.99 O ATOM 275 CB VAL A 17 -7.678 0.024 -4.530 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.193 0.422 -4.469 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.582 0.377 -3.337 1.00 10.54 C ATOM 0 H VAL A 17 -9.273 2.255 -5.295 1.00 8.99 H new ATOM 0 HA VAL A 17 -7.504 0.394 -6.605 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.688 -1.065 -4.479 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.752 0.043 -3.547 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.667 -0.003 -5.324 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -6.106 1.508 -4.493 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -8.153 -0.032 -2.422 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.661 1.461 -3.248 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.574 -0.047 -3.494 1.00 10.54 H new ATOM 287 N GLU A 18 -9.590 -1.462 -6.251 1.00 7.29 N ATOM 288 CA GLU A 18 -10.754 -2.252 -5.995 1.00 7.08 C ATOM 289 C GLU A 18 -10.436 -3.271 -4.956 1.00 6.45 C ATOM 290 O GLU A 18 -9.286 -3.467 -4.568 1.00 5.28 O ATOM 291 CB GLU A 18 -11.068 -2.914 -7.348 1.00 10.28 C ATOM 292 CG GLU A 18 -11.611 -2.061 -8.495 1.00 12.65 C ATOM 293 CD GLU A 18 -13.006 -1.497 -8.267 1.00 14.15 C ATOM 294 OE1 GLU A 18 -13.795 -2.248 -7.634 1.00 18.17 O ATOM 295 OE2 GLU A 18 -13.221 -0.278 -8.502 1.00 14.33 O ATOM 0 H GLU A 18 -8.804 -2.005 -6.608 1.00 7.29 H new ATOM 0 HA GLU A 18 -11.601 -1.674 -5.624 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -10.152 -3.389 -7.699 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -11.789 -3.710 -7.163 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -10.924 -1.233 -8.670 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -11.622 -2.663 -9.403 1.00 12.65 H new ATOM 302 N PRO A 19 -11.368 -4.010 -4.433 1.00 7.24 N ATOM 303 CA PRO A 19 -11.071 -5.101 -3.550 1.00 7.07 C ATOM 304 C PRO A 19 -10.141 -6.175 -3.998 1.00 6.65 C ATOM 305 O PRO A 19 -9.440 -6.751 -3.168 1.00 6.37 O ATOM 306 CB PRO A 19 -12.446 -5.707 -3.282 1.00 7.61 C ATOM 307 CG PRO A 19 -13.505 -4.613 -3.494 1.00 8.16 C ATOM 308 CD PRO A 19 -12.741 -3.548 -4.296 1.00 7.49 C ATOM 0 HA PRO A 19 -10.519 -4.693 -2.704 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -12.628 -6.547 -3.953 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -12.499 -6.094 -2.264 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -14.370 -4.988 -4.041 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.874 -4.219 -2.547 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -13.197 -3.404 -5.275 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -12.773 -2.586 -3.785 1.00 7.49 H new ATOM 316 N SER A 20 -10.018 -6.542 -5.286 1.00 6.80 N ATOM 317 CA SER A 20 -9.128 -7.576 -5.715 1.00 6.28 C ATOM 318 C SER A 20 -7.793 -7.049 -6.114 1.00 8.45 C ATOM 319 O SER A 20 -6.966 -7.824 -6.592 1.00 7.26 O ATOM 320 CB SER A 20 -9.724 -8.418 -6.855 1.00 8.57 C ATOM 321 OG SER A 20 -10.984 -8.981 -6.518 1.00 11.13 O ATOM 0 H SER A 20 -10.547 -6.112 -6.045 1.00 6.80 H new ATOM 0 HA SER A 20 -8.989 -8.222 -4.848 1.00 6.28 H new ATOM 0 HB2 SER A 20 -9.834 -7.795 -7.742 1.00 8.57 H new ATOM 0 HB3 SER A 20 -9.030 -9.218 -7.112 1.00 8.57 H new ATOM 0 HG SER A 20 -11.321 -9.505 -7.275 1.00 11.13 H new ATOM 327 N ASP A 21 -7.367 -5.809 -5.813 1.00 7.50 N ATOM 328 CA ASP A 21 -6.024 -5.384 -6.059 1.00 7.70 C ATOM 329 C ASP A 21 -4.994 -5.899 -5.114 1.00 7.08 C ATOM 330 O ASP A 21 -5.141 -5.944 -3.893 1.00 8.11 O ATOM 331 CB ASP A 21 -5.957 -3.848 -6.052 1.00 11.00 C ATOM 332 CG ASP A 21 -6.516 -3.408 -7.398 1.00 15.32 C ATOM 333 OD1 ASP A 21 -5.887 -3.820 -8.410 1.00 18.03 O ATOM 334 OD2 ASP A 21 -7.548 -2.696 -7.522 1.00 14.36 O ATOM 0 H ASP A 21 -7.961 -5.093 -5.394 1.00 7.50 H new ATOM 0 HA ASP A 21 -5.779 -5.811 -7.032 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -6.542 -3.434 -5.230 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -4.932 -3.501 -5.921 1.00 11.00 H new ATOM 339 N THR A 22 -3.864 -6.276 -5.737 1.00 5.37 N ATOM 340 CA THR A 22 -2.817 -6.956 -5.039 1.00 6.01 C ATOM 341 C THR A 22 -1.927 -5.964 -4.372 1.00 8.01 C ATOM 342 O THR A 22 -1.957 -4.772 -4.675 1.00 8.11 O ATOM 343 CB THR A 22 -1.868 -7.813 -5.824 1.00 8.92 C ATOM 344 OG1 THR A 22 -1.472 -7.118 -6.998 1.00 10.22 O ATOM 345 CG2 THR A 22 -2.668 -9.020 -6.345 1.00 9.65 C ATOM 0 H THR A 22 -3.675 -6.110 -6.725 1.00 5.37 H new ATOM 0 HA THR A 22 -3.392 -7.614 -4.388 1.00 6.01 H new ATOM 0 HB THR A 22 -1.017 -8.082 -5.199 1.00 8.92 H new ATOM 0 HG1 THR A 22 -0.850 -7.674 -7.513 1.00 10.22 H new ATOM 0 HG21 THR A 22 -2.011 -9.670 -6.923 1.00 9.65 H new ATOM 0 HG22 THR A 22 -3.078 -9.576 -5.502 1.00 9.65 H new ATOM 0 HG23 THR A 22 -3.482 -8.670 -6.980 1.00 9.65 H new ATOM 353 N ILE A 23 -1.072 -6.346 -3.408 1.00 8.32 N ATOM 354 CA ILE A 23 -0.305 -5.355 -2.720 1.00 9.92 C ATOM 355 C ILE A 23 0.857 -4.907 -3.537 1.00 10.01 C ATOM 356 O ILE A 23 1.348 -3.811 -3.274 1.00 8.71 O ATOM 357 CB ILE A 23 -0.117 -5.759 -1.287 1.00 10.78 C ATOM 358 CG1 ILE A 23 -1.331 -5.311 -0.455 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.200 -5.371 -0.595 1.00 10.90 C ATOM 360 CD1 ILE A 23 -1.595 -3.809 -0.361 1.00 12.30 C ATOM 0 H ILE A 23 -0.914 -7.309 -3.111 1.00 8.32 H new ATOM 0 HA ILE A 23 -0.833 -4.408 -2.613 1.00 9.92 H new ATOM 0 HB ILE A 23 -0.040 -6.845 -1.335 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.220 -5.785 -0.871 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -1.208 -5.697 0.557 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.190 -5.730 0.434 1.00 10.90 H new ATOM 0 HG22 ILE A 23 2.037 -5.821 -1.128 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.308 -4.286 -0.600 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -2.478 -3.633 0.253 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -0.734 -3.316 0.091 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -1.761 -3.406 -1.360 1.00 12.30 H new ATOM 372 N GLU A 24 1.240 -5.689 -4.563 1.00 9.54 N ATOM 373 CA GLU A 24 2.096 -5.371 -5.664 1.00 11.81 C ATOM 374 C GLU A 24 1.509 -4.277 -6.488 1.00 11.14 C ATOM 375 O GLU A 24 2.146 -3.262 -6.767 1.00 10.62 O ATOM 376 CB GLU A 24 2.224 -6.638 -6.527 1.00 19.24 C ATOM 377 CG GLU A 24 3.168 -6.410 -7.709 1.00 27.76 C ATOM 378 CD GLU A 24 3.559 -7.751 -8.313 1.00 32.92 C ATOM 379 OE1 GLU A 24 4.518 -8.425 -7.851 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.853 -8.218 -9.246 1.00 36.51 O ATOM 0 H GLU A 24 0.910 -6.652 -4.624 1.00 9.54 H new ATOM 0 HA GLU A 24 3.067 -5.038 -5.296 1.00 11.81 H new ATOM 0 HB2 GLU A 24 2.594 -7.461 -5.916 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.241 -6.931 -6.895 1.00 19.24 H new ATOM 0 HG2 GLU A 24 2.682 -5.788 -8.461 1.00 27.76 H new ATOM 0 HG3 GLU A 24 4.058 -5.874 -7.379 1.00 27.76 H new ATOM 387 N ASN A 25 0.240 -4.421 -6.908 1.00 9.43 N ATOM 388 CA ASN A 25 -0.386 -3.436 -7.734 1.00 10.96 C ATOM 389 C ASN A 25 -0.568 -2.160 -6.986 1.00 9.68 C ATOM 390 O ASN A 25 -0.481 -1.083 -7.575 1.00 9.33 O ATOM 391 CB ASN A 25 -1.700 -3.877 -8.400 1.00 16.78 C ATOM 392 CG ASN A 25 -1.544 -5.020 -9.392 1.00 22.31 C ATOM 393 OD1 ASN A 25 -0.475 -5.547 -9.696 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.687 -5.351 -10.052 1.00 24.70 N ATOM 0 H ASN A 25 -0.352 -5.218 -6.676 1.00 9.43 H new ATOM 0 HA ASN A 25 0.305 -3.283 -8.563 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -2.404 -4.178 -7.624 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -2.138 -3.022 -8.914 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.661 -6.040 -10.804 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -3.570 -4.910 -9.795 1.00 24.70 H new ATOM 401 N VAL A 26 -0.645 -2.247 -5.647 1.00 6.52 N ATOM 402 CA VAL A 26 -0.550 -1.088 -4.814 1.00 5.53 C ATOM 403 C VAL A 26 0.758 -0.374 -4.811 1.00 4.42 C ATOM 404 O VAL A 26 0.870 0.815 -5.106 1.00 3.40 O ATOM 405 CB VAL A 26 -0.991 -1.422 -3.420 1.00 3.86 C ATOM 406 CG1 VAL A 26 -0.648 -0.384 -2.338 1.00 7.25 C ATOM 407 CG2 VAL A 26 -2.506 -1.672 -3.501 1.00 8.12 C ATOM 0 H VAL A 26 -0.773 -3.122 -5.139 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.226 -0.365 -5.270 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.433 -2.298 -3.088 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.015 -0.731 -1.372 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.433 -0.252 -2.290 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.119 0.568 -2.584 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -2.887 -1.921 -2.511 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.004 -0.774 -3.866 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -2.702 -2.499 -4.184 1.00 8.12 H new ATOM 417 N LYS A 27 1.851 -1.087 -4.488 1.00 2.64 N ATOM 418 CA LYS A 27 3.155 -0.574 -4.774 1.00 4.14 C ATOM 419 C LYS A 27 3.482 -0.072 -6.138 1.00 5.58 C ATOM 420 O LYS A 27 4.259 0.881 -6.162 1.00 4.11 O ATOM 421 CB LYS A 27 4.099 -1.765 -4.534 1.00 3.97 C ATOM 422 CG LYS A 27 4.234 -2.340 -3.123 1.00 7.45 C ATOM 423 CD LYS A 27 5.144 -3.556 -2.933 1.00 9.02 C ATOM 424 CE LYS A 27 5.105 -4.080 -1.496 1.00 12.90 C ATOM 425 NZ LYS A 27 6.191 -5.061 -1.279 1.00 15.47 N ATOM 0 H LYS A 27 1.835 -2.002 -4.037 1.00 2.64 H new ATOM 0 HA LYS A 27 3.243 0.315 -4.149 1.00 4.14 H new ATOM 0 HB2 LYS A 27 3.777 -2.575 -5.189 1.00 3.97 H new ATOM 0 HB3 LYS A 27 5.094 -1.466 -4.863 1.00 3.97 H new ATOM 0 HG2 LYS A 27 4.596 -1.545 -2.471 1.00 7.45 H new ATOM 0 HG3 LYS A 27 3.237 -2.610 -2.774 1.00 7.45 H new ATOM 0 HD2 LYS A 27 4.838 -4.348 -3.617 1.00 9.02 H new ATOM 0 HD3 LYS A 27 6.168 -3.287 -3.194 1.00 9.02 H new ATOM 0 HE2 LYS A 27 5.209 -3.251 -0.796 1.00 12.90 H new ATOM 0 HE3 LYS A 27 4.140 -4.546 -1.297 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.928 -5.704 -0.505 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 6.342 -5.610 -2.149 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 7.067 -4.559 -1.030 1.00 15.47 H new ATOM 439 N ALA A 28 2.883 -0.601 -7.219 1.00 6.61 N ATOM 440 CA ALA A 28 2.946 -0.093 -8.555 1.00 7.74 C ATOM 441 C ALA A 28 2.355 1.252 -8.802 1.00 9.17 C ATOM 442 O ALA A 28 2.979 2.068 -9.479 1.00 11.45 O ATOM 443 CB ALA A 28 2.219 -1.047 -9.517 1.00 7.68 C ATOM 0 H ALA A 28 2.314 -1.445 -7.154 1.00 6.61 H new ATOM 0 HA ALA A 28 4.020 -0.008 -8.722 1.00 7.74 H new ATOM 0 HB1 ALA A 28 2.273 -0.651 -10.531 1.00 7.68 H new ATOM 0 HB2 ALA A 28 2.693 -2.028 -9.484 1.00 7.68 H new ATOM 0 HB3 ALA A 28 1.175 -1.139 -9.218 1.00 7.68 H new ATOM 449 N LYS A 29 1.172 1.482 -8.205 1.00 8.96 N ATOM 450 CA LYS A 29 0.511 2.749 -8.149 1.00 7.90 C ATOM 451 C LYS A 29 1.236 3.841 -7.441 1.00 6.92 C ATOM 452 O LYS A 29 1.094 4.999 -7.831 1.00 6.87 O ATOM 453 CB LYS A 29 -0.903 2.716 -7.546 1.00 10.28 C ATOM 454 CG LYS A 29 -1.903 1.838 -8.300 1.00 14.94 C ATOM 455 CD LYS A 29 -2.952 1.145 -7.428 1.00 19.69 C ATOM 456 CE LYS A 29 -4.144 0.699 -8.277 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.857 1.906 -8.752 1.00 24.98 N ATOM 0 H LYS A 29 0.648 0.743 -7.736 1.00 8.96 H new ATOM 0 HA LYS A 29 0.473 2.973 -9.215 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.835 2.363 -6.517 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -1.291 3.734 -7.509 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -2.417 2.453 -9.038 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.350 1.076 -8.849 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -2.508 0.282 -6.932 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.289 1.824 -6.645 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.805 0.102 -9.123 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.813 0.070 -7.690 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -5.803 1.942 -8.322 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.321 2.755 -8.481 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -4.949 1.870 -9.787 1.00 24.98 H new ATOM 471 N ILE A 30 2.046 3.544 -6.409 1.00 4.57 N ATOM 472 CA ILE A 30 2.794 4.480 -5.629 1.00 5.58 C ATOM 473 C ILE A 30 4.098 4.798 -6.276 1.00 7.26 C ATOM 474 O ILE A 30 4.445 5.968 -6.430 1.00 9.46 O ATOM 475 CB ILE A 30 2.969 4.015 -4.214 1.00 5.36 C ATOM 476 CG1 ILE A 30 1.631 3.761 -3.500 1.00 2.94 C ATOM 477 CG2 ILE A 30 3.758 5.064 -3.413 1.00 2.78 C ATOM 478 CD1 ILE A 30 1.855 2.941 -2.230 1.00 2.00 C ATOM 0 H ILE A 30 2.187 2.582 -6.099 1.00 4.57 H new ATOM 0 HA ILE A 30 2.218 5.404 -5.584 1.00 5.58 H new ATOM 0 HB ILE A 30 3.510 3.070 -4.262 1.00 5.36 H new ATOM 0 HG12 ILE A 30 1.159 4.711 -3.249 1.00 2.94 H new ATOM 0 HG13 ILE A 30 0.950 3.233 -4.167 1.00 2.94 H new ATOM 0 HG21 ILE A 30 3.882 4.720 -2.386 1.00 2.78 H new ATOM 0 HG22 ILE A 30 4.738 5.208 -3.868 1.00 2.78 H new ATOM 0 HG23 ILE A 30 3.214 6.009 -3.416 1.00 2.78 H new ATOM 0 HD11 ILE A 30 0.899 2.769 -1.735 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.307 1.984 -2.490 1.00 2.00 H new ATOM 0 HD13 ILE A 30 2.519 3.485 -1.558 1.00 2.00 H new ATOM 490 N GLN A 31 4.754 3.767 -6.838 1.00 7.06 N ATOM 491 CA GLN A 31 5.839 3.801 -7.769 1.00 8.67 C ATOM 492 C GLN A 31 5.689 4.701 -8.947 1.00 10.90 C ATOM 493 O GLN A 31 6.480 5.609 -9.199 1.00 9.63 O ATOM 494 CB GLN A 31 6.250 2.405 -8.269 1.00 9.12 C ATOM 495 CG GLN A 31 7.391 2.372 -9.288 1.00 10.76 C ATOM 496 CD GLN A 31 7.820 0.950 -9.618 1.00 13.78 C ATOM 497 OE1 GLN A 31 7.418 0.001 -8.947 1.00 14.48 O ATOM 498 NE2 GLN A 31 8.571 0.728 -10.730 1.00 14.76 N ATOM 0 H GLN A 31 4.493 2.807 -6.614 1.00 7.06 H new ATOM 0 HA GLN A 31 6.626 4.235 -7.152 1.00 8.67 H new ATOM 0 HB2 GLN A 31 6.539 1.802 -7.408 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.377 1.927 -8.714 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.076 2.877 -10.201 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.244 2.926 -8.895 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.904 1.516 -11.286 1.00 14.76 H new ATOM 0 HE22 GLN A 31 8.801 -0.226 -11.008 1.00 14.76 H new ATOM 507 N ASP A 32 4.537 4.526 -9.619 1.00 10.93 N ATOM 508 CA ASP A 32 3.946 5.363 -10.616 1.00 14.01 C ATOM 509 C ASP A 32 3.725 6.757 -10.138 1.00 14.04 C ATOM 510 O ASP A 32 3.970 7.721 -10.861 1.00 13.39 O ATOM 511 CB ASP A 32 2.537 4.911 -11.032 1.00 18.01 C ATOM 512 CG ASP A 32 1.747 5.507 -12.189 1.00 24.33 C ATOM 513 OD1 ASP A 32 2.182 5.426 -13.368 1.00 25.17 O ATOM 514 OD2 ASP A 32 0.590 5.936 -11.935 1.00 26.29 O ATOM 0 H ASP A 32 3.958 3.705 -9.441 1.00 10.93 H new ATOM 0 HA ASP A 32 4.661 5.302 -11.436 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.610 3.843 -11.235 1.00 18.01 H new ATOM 0 HB3 ASP A 32 1.910 5.025 -10.148 1.00 18.01 H new ATOM 519 N LYS A 33 3.294 7.044 -8.897 1.00 14.22 N ATOM 520 CA LYS A 33 2.844 8.332 -8.468 1.00 14.00 C ATOM 521 C LYS A 33 4.013 9.129 -8.000 1.00 12.37 C ATOM 522 O LYS A 33 4.563 10.014 -8.653 1.00 12.17 O ATOM 523 CB LYS A 33 1.787 8.181 -7.362 1.00 18.62 C ATOM 524 CG LYS A 33 1.249 9.454 -6.706 1.00 24.00 C ATOM 525 CD LYS A 33 0.834 10.524 -7.718 1.00 27.61 C ATOM 526 CE LYS A 33 0.139 11.797 -7.229 1.00 27.64 C ATOM 527 NZ LYS A 33 0.844 12.407 -6.080 1.00 30.06 N ATOM 0 H LYS A 33 3.258 6.343 -8.156 1.00 14.22 H new ATOM 0 HA LYS A 33 2.377 8.858 -9.300 1.00 14.00 H new ATOM 0 HB2 LYS A 33 0.940 7.637 -7.781 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.211 7.554 -6.577 1.00 18.62 H new ATOM 0 HG2 LYS A 33 0.391 9.200 -6.083 1.00 24.00 H new ATOM 0 HG3 LYS A 33 2.012 9.865 -6.045 1.00 24.00 H new ATOM 0 HD2 LYS A 33 1.731 10.829 -8.257 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.173 10.049 -8.442 1.00 27.61 H new ATOM 0 HE2 LYS A 33 0.085 12.517 -8.045 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.886 11.563 -6.943 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.205 13.066 -5.591 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 1.143 11.661 -5.420 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 1.680 12.923 -6.420 1.00 30.06 H new ATOM 541 N GLU A 34 4.595 8.770 -6.842 1.00 10.11 N ATOM 542 CA GLU A 34 5.609 9.493 -6.138 1.00 10.07 C ATOM 543 C GLU A 34 7.031 9.193 -6.466 1.00 9.32 C ATOM 544 O GLU A 34 7.913 10.049 -6.431 1.00 11.61 O ATOM 545 CB GLU A 34 5.483 9.213 -4.631 1.00 14.77 C ATOM 546 CG GLU A 34 4.141 9.608 -4.012 1.00 18.75 C ATOM 547 CD GLU A 34 3.809 11.088 -4.146 1.00 22.28 C ATOM 548 OE1 GLU A 34 4.719 11.957 -4.223 1.00 21.95 O ATOM 549 OE2 GLU A 34 2.579 11.349 -4.068 1.00 25.19 O ATOM 0 H GLU A 34 4.336 7.908 -6.362 1.00 10.11 H new ATOM 0 HA GLU A 34 5.420 10.521 -6.447 1.00 10.07 H new ATOM 0 HB2 GLU A 34 5.647 8.149 -4.459 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.278 9.746 -4.110 1.00 14.77 H new ATOM 0 HG2 GLU A 34 3.350 9.025 -4.483 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.148 9.342 -2.955 1.00 18.75 H new ATOM 556 N GLY A 35 7.233 7.950 -6.939 1.00 7.22 N ATOM 557 CA GLY A 35 8.524 7.440 -7.283 1.00 6.29 C ATOM 558 C GLY A 35 9.246 6.721 -6.197 1.00 6.93 C ATOM 559 O GLY A 35 10.449 6.949 -6.074 1.00 7.41 O ATOM 0 H GLY A 35 6.477 7.281 -7.086 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.413 6.763 -8.130 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.145 8.271 -7.618 1.00 6.29 H new ATOM 563 N ILE A 36 8.606 5.841 -5.406 1.00 5.86 N ATOM 564 CA ILE A 36 9.248 5.035 -4.415 1.00 6.07 C ATOM 565 C ILE A 36 9.640 3.754 -5.068 1.00 6.36 C ATOM 566 O ILE A 36 8.657 3.182 -5.536 1.00 6.18 O ATOM 567 CB ILE A 36 8.262 4.845 -3.301 1.00 7.47 C ATOM 568 CG1 ILE A 36 7.627 6.173 -2.856 1.00 8.52 C ATOM 569 CG2 ILE A 36 9.019 4.178 -2.140 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.488 7.421 -2.671 1.00 9.49 C ATOM 0 H ILE A 36 7.599 5.685 -5.460 1.00 5.86 H new ATOM 0 HA ILE A 36 10.149 5.486 -4.000 1.00 6.07 H new ATOM 0 HB ILE A 36 7.435 4.220 -3.639 1.00 7.47 H new ATOM 0 HG12 ILE A 36 6.855 6.420 -3.584 1.00 8.52 H new ATOM 0 HG13 ILE A 36 7.123 5.987 -1.908 1.00 8.52 H new ATOM 0 HG21 ILE A 36 8.337 4.020 -1.304 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.418 3.218 -2.469 1.00 7.36 H new ATOM 0 HG23 ILE A 36 9.839 4.822 -1.823 1.00 7.36 H new ATOM 0 HD11 ILE A 36 7.859 8.253 -2.355 1.00 9.49 H new ATOM 0 HD12 ILE A 36 9.246 7.231 -1.912 1.00 9.49 H new ATOM 0 HD13 ILE A 36 8.974 7.671 -3.614 1.00 9.49 H new ATOM 582 N PRO A 37 10.806 3.186 -5.150 1.00 8.65 N ATOM 583 CA PRO A 37 11.039 1.977 -5.886 1.00 9.18 C ATOM 584 C PRO A 37 10.556 0.774 -5.152 1.00 9.85 C ATOM 585 O PRO A 37 10.559 0.740 -3.923 1.00 8.51 O ATOM 586 CB PRO A 37 12.559 1.940 -6.024 1.00 11.42 C ATOM 587 CG PRO A 37 13.022 3.405 -6.007 1.00 9.27 C ATOM 588 CD PRO A 37 11.970 4.057 -5.095 1.00 8.33 C ATOM 0 HA PRO A 37 10.509 1.965 -6.839 1.00 9.18 H new ATOM 0 HB2 PRO A 37 13.011 1.378 -5.207 1.00 11.42 H new ATOM 0 HB3 PRO A 37 12.855 1.448 -6.951 1.00 11.42 H new ATOM 0 HG2 PRO A 37 14.031 3.510 -5.608 1.00 9.27 H new ATOM 0 HG3 PRO A 37 13.027 3.844 -7.005 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.341 4.151 -4.074 1.00 8.33 H new ATOM 0 HD3 PRO A 37 11.723 5.062 -5.438 1.00 8.33 H new ATOM 596 N PRO A 38 10.100 -0.218 -5.858 1.00 8.71 N ATOM 597 CA PRO A 38 9.241 -1.161 -5.203 1.00 9.08 C ATOM 598 C PRO A 38 9.932 -2.023 -4.203 1.00 9.28 C ATOM 599 O PRO A 38 9.231 -2.589 -3.366 1.00 6.50 O ATOM 600 CB PRO A 38 8.688 -1.901 -6.419 1.00 10.31 C ATOM 601 CG PRO A 38 9.796 -1.850 -7.484 1.00 10.81 C ATOM 602 CD PRO A 38 10.309 -0.415 -7.285 1.00 12.00 C ATOM 0 HA PRO A 38 8.475 -0.718 -4.567 1.00 9.08 H new ATOM 0 HB2 PRO A 38 8.435 -2.931 -6.168 1.00 10.31 H new ATOM 0 HB3 PRO A 38 7.775 -1.428 -6.782 1.00 10.31 H new ATOM 0 HG2 PRO A 38 10.572 -2.596 -7.311 1.00 10.81 H new ATOM 0 HG3 PRO A 38 9.412 -2.017 -8.490 1.00 10.81 H new ATOM 0 HD2 PRO A 38 11.358 -0.314 -7.562 1.00 12.00 H new ATOM 0 HD3 PRO A 38 9.751 0.305 -7.883 1.00 12.00 H new ATOM 610 N ASP A 39 11.259 -2.241 -4.200 1.00 11.20 N ATOM 611 CA ASP A 39 11.931 -3.010 -3.198 1.00 14.96 C ATOM 612 C ASP A 39 11.986 -2.297 -1.891 1.00 13.99 C ATOM 613 O ASP A 39 12.092 -2.947 -0.852 1.00 13.75 O ATOM 614 CB ASP A 39 13.288 -3.462 -3.763 1.00 24.16 C ATOM 615 CG ASP A 39 14.117 -2.250 -4.163 1.00 31.06 C ATOM 616 OD1 ASP A 39 13.854 -1.424 -5.077 1.00 35.55 O ATOM 617 OD2 ASP A 39 15.296 -2.280 -3.721 1.00 34.22 O ATOM 0 H ASP A 39 11.884 -1.871 -4.916 1.00 11.20 H new ATOM 0 HA ASP A 39 11.369 -3.913 -2.960 1.00 14.96 H new ATOM 0 HB2 ASP A 39 13.824 -4.049 -3.017 1.00 24.16 H new ATOM 0 HB3 ASP A 39 13.134 -4.108 -4.627 1.00 24.16 H new ATOM 622 N GLN A 40 11.975 -0.952 -1.925 1.00 11.60 N ATOM 623 CA GLN A 40 11.974 -0.074 -0.796 1.00 10.76 C ATOM 624 C GLN A 40 10.621 0.002 -0.177 1.00 8.01 C ATOM 625 O GLN A 40 10.515 0.222 1.028 1.00 8.96 O ATOM 626 CB GLN A 40 12.230 1.327 -1.376 1.00 11.14 C ATOM 627 CG GLN A 40 13.448 1.453 -2.294 1.00 14.85 C ATOM 628 CD GLN A 40 14.753 1.158 -1.569 1.00 16.11 C ATOM 629 OE1 GLN A 40 14.932 1.901 -0.605 1.00 20.52 O ATOM 630 NE2 GLN A 40 15.560 0.152 -2.000 1.00 18.16 N ATOM 0 H GLN A 40 11.966 -0.442 -2.808 1.00 11.60 H new ATOM 0 HA GLN A 40 12.701 -0.416 -0.059 1.00 10.76 H new ATOM 0 HB2 GLN A 40 11.345 1.637 -1.932 1.00 11.14 H new ATOM 0 HB3 GLN A 40 12.348 2.027 -0.549 1.00 11.14 H new ATOM 0 HG2 GLN A 40 13.339 0.767 -3.134 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.485 2.461 -2.708 1.00 14.85 H new ATOM 0 HE21 GLN A 40 15.298 -0.396 -2.819 1.00 18.16 H new ATOM 0 HE22 GLN A 40 16.427 -0.054 -1.504 1.00 18.16 H new ATOM 639 N GLN A 41 9.566 -0.301 -0.954 1.00 6.52 N ATOM 640 CA GLN A 41 8.238 -0.184 -0.436 1.00 3.87 C ATOM 641 C GLN A 41 7.843 -1.303 0.465 1.00 4.79 C ATOM 642 O GLN A 41 7.595 -2.403 -0.028 1.00 6.34 O ATOM 643 CB GLN A 41 7.233 -0.234 -1.599 1.00 4.20 C ATOM 644 CG GLN A 41 7.243 1.124 -2.304 1.00 3.20 C ATOM 645 CD GLN A 41 6.194 1.227 -3.402 1.00 4.89 C ATOM 646 OE1 GLN A 41 5.012 1.252 -3.062 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.648 1.255 -4.684 1.00 7.13 N ATOM 0 H GLN A 41 9.628 -0.620 -1.921 1.00 6.52 H new ATOM 0 HA GLN A 41 8.227 0.753 0.120 1.00 3.87 H new ATOM 0 HB2 GLN A 41 7.501 -1.026 -2.298 1.00 4.20 H new ATOM 0 HB3 GLN A 41 6.234 -0.461 -1.227 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.072 1.911 -1.569 1.00 3.20 H new ATOM 0 HG3 GLN A 41 8.230 1.298 -2.733 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.650 1.230 -4.871 1.00 7.13 H new ATOM 0 HE22 GLN A 41 5.986 1.301 -5.459 1.00 7.13 H new ATOM 656 N ARG A 42 7.737 -1.118 1.793 1.00 5.73 N ATOM 657 CA ARG A 42 7.179 -2.056 2.717 1.00 6.97 C ATOM 658 C ARG A 42 5.913 -1.516 3.286 1.00 7.15 C ATOM 659 O ARG A 42 5.827 -0.457 3.907 1.00 7.33 O ATOM 660 CB ARG A 42 8.118 -2.329 3.904 1.00 13.23 C ATOM 661 CG ARG A 42 7.525 -3.085 5.094 1.00 21.27 C ATOM 662 CD ARG A 42 8.479 -3.373 6.255 1.00 26.14 C ATOM 663 NE ARG A 42 9.494 -4.309 5.693 1.00 32.26 N ATOM 664 CZ ARG A 42 10.514 -4.907 6.375 1.00 34.32 C ATOM 665 NH1 ARG A 42 10.710 -4.632 7.698 1.00 35.30 N ATOM 666 NH2 ARG A 42 11.443 -5.652 5.709 1.00 36.39 N ATOM 0 H ARG A 42 8.060 -0.264 2.248 1.00 5.73 H new ATOM 0 HA ARG A 42 7.014 -2.978 2.160 1.00 6.97 H new ATOM 0 HB2 ARG A 42 8.975 -2.893 3.536 1.00 13.23 H new ATOM 0 HB3 ARG A 42 8.497 -1.373 4.264 1.00 13.23 H new ATOM 0 HG2 ARG A 42 6.681 -2.512 5.478 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.128 -4.034 4.734 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.945 -2.458 6.620 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.952 -3.821 7.098 1.00 26.14 H new ATOM 0 HE ARG A 42 9.419 -4.524 4.699 1.00 32.26 H new ATOM 0 HH11 ARG A 42 10.093 -3.978 8.180 1.00 35.30 H new ATOM 0 HH12 ARG A 42 11.473 -5.081 8.205 1.00 35.30 H new ATOM 0 HH21 ARG A 42 11.377 -5.764 4.697 1.00 36.39 H new ATOM 0 HH22 ARG A 42 12.204 -6.097 6.223 1.00 36.39 H new ATOM 680 N LEU A 43 4.798 -2.192 2.956 1.00 4.65 N ATOM 681 CA LEU A 43 3.499 -1.781 3.389 1.00 3.51 C ATOM 682 C LEU A 43 3.072 -2.602 4.557 1.00 5.56 C ATOM 683 O LEU A 43 2.937 -3.819 4.446 1.00 4.19 O ATOM 684 CB LEU A 43 2.520 -1.886 2.208 1.00 3.74 C ATOM 685 CG LEU A 43 2.723 -0.871 1.069 1.00 6.32 C ATOM 686 CD1 LEU A 43 2.150 -1.366 -0.269 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.330 0.575 1.415 1.00 9.55 C ATOM 0 H LEU A 43 4.798 -3.035 2.381 1.00 4.65 H new ATOM 0 HA LEU A 43 3.516 -0.742 3.718 1.00 3.51 H new ATOM 0 HB2 LEU A 43 2.593 -2.890 1.790 1.00 3.74 H new ATOM 0 HB3 LEU A 43 1.506 -1.773 2.592 1.00 3.74 H new ATOM 0 HG LEU A 43 3.803 -0.812 0.934 1.00 6.32 H new ATOM 0 HD11 LEU A 43 2.320 -0.613 -1.038 1.00 6.41 H new ATOM 0 HD12 LEU A 43 2.644 -2.295 -0.555 1.00 6.41 H new ATOM 0 HD13 LEU A 43 1.080 -1.542 -0.163 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.508 1.217 0.552 1.00 9.55 H new ATOM 0 HD22 LEU A 43 1.274 0.611 1.682 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.929 0.924 2.256 1.00 9.55 H new ATOM 699 N ILE A 44 2.855 -1.955 5.716 1.00 4.58 N ATOM 700 CA ILE A 44 2.189 -2.455 6.879 1.00 5.55 C ATOM 701 C ILE A 44 0.766 -2.024 6.959 1.00 5.46 C ATOM 702 O ILE A 44 0.456 -0.940 6.467 1.00 6.04 O ATOM 703 CB ILE A 44 2.909 -2.252 8.179 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.189 -0.756 8.401 1.00 10.31 C ATOM 705 CG2 ILE A 44 4.260 -2.986 8.215 1.00 7.39 C ATOM 706 CD1 ILE A 44 3.837 -0.480 9.757 1.00 13.90 C ATOM 0 H ILE A 44 3.175 -0.996 5.849 1.00 4.58 H new ATOM 0 HA ILE A 44 2.203 -3.535 6.729 1.00 5.55 H new ATOM 0 HB ILE A 44 2.262 -2.654 8.959 1.00 6.80 H new ATOM 0 HG12 ILE A 44 3.841 -0.390 7.608 1.00 10.31 H new ATOM 0 HG13 ILE A 44 2.255 -0.199 8.328 1.00 10.31 H new ATOM 0 HG21 ILE A 44 4.744 -2.810 9.175 1.00 7.39 H new ATOM 0 HG22 ILE A 44 4.097 -4.055 8.082 1.00 7.39 H new ATOM 0 HG23 ILE A 44 4.898 -2.614 7.413 1.00 7.39 H new ATOM 0 HD11 ILE A 44 4.014 0.590 9.865 1.00 13.90 H new ATOM 0 HD12 ILE A 44 3.174 -0.820 10.553 1.00 13.90 H new ATOM 0 HD13 ILE A 44 4.786 -1.013 9.822 1.00 13.90 H new ATOM 718 N PHE A 45 -0.105 -2.751 7.683 1.00 6.75 N ATOM 719 CA PHE A 45 -1.369 -2.250 8.123 1.00 4.70 C ATOM 720 C PHE A 45 -1.134 -1.409 9.330 1.00 6.34 C ATOM 721 O PHE A 45 -1.346 -0.198 9.363 1.00 5.45 O ATOM 722 CB PHE A 45 -2.492 -3.290 8.278 1.00 5.51 C ATOM 723 CG PHE A 45 -3.853 -2.719 8.474 1.00 5.98 C ATOM 724 CD1 PHE A 45 -4.434 -1.944 7.497 1.00 6.86 C ATOM 725 CD2 PHE A 45 -4.482 -2.862 9.688 1.00 5.87 C ATOM 726 CE1 PHE A 45 -5.578 -1.232 7.770 1.00 6.68 C ATOM 727 CE2 PHE A 45 -5.649 -2.183 9.949 1.00 6.64 C ATOM 728 CZ PHE A 45 -6.211 -1.386 8.980 1.00 6.84 C ATOM 0 H PHE A 45 0.076 -3.713 7.970 1.00 6.75 H new ATOM 0 HA PHE A 45 -1.783 -1.637 7.323 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -2.504 -3.925 7.392 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -2.258 -3.932 9.127 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -3.990 -1.895 6.513 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -4.058 -3.511 10.440 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -5.979 -0.552 7.033 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -6.124 -2.276 10.915 1.00 6.64 H new ATOM 0 HZ PHE A 45 -7.147 -0.882 9.169 1.00 6.84 H new ATOM 738 N ALA A 46 -0.744 -2.058 10.442 1.00 6.53 N ATOM 739 CA ALA A 46 -0.512 -1.347 11.660 1.00 7.15 C ATOM 740 C ALA A 46 0.823 -1.813 12.132 1.00 9.00 C ATOM 741 O ALA A 46 1.651 -0.943 12.395 1.00 11.15 O ATOM 742 CB ALA A 46 -1.641 -1.632 12.665 1.00 8.99 C ATOM 0 H ALA A 46 -0.591 -3.065 10.498 1.00 6.53 H new ATOM 0 HA ALA A 46 -0.511 -0.265 11.532 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -1.453 -1.085 13.589 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -2.594 -1.313 12.242 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -1.678 -2.700 12.877 1.00 8.99 H new ATOM 748 N GLY A 47 1.008 -3.116 12.411 1.00 9.35 N ATOM 749 CA GLY A 47 2.111 -3.906 12.863 1.00 11.68 C ATOM 750 C GLY A 47 2.452 -5.054 11.976 1.00 11.14 C ATOM 751 O GLY A 47 3.543 -5.622 11.957 1.00 13.93 O ATOM 0 H GLY A 47 0.206 -3.734 12.289 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.987 -3.264 12.958 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.885 -4.287 13.859 1.00 11.68 H new ATOM 755 N LYS A 48 1.469 -5.548 11.202 1.00 10.47 N ATOM 756 CA LYS A 48 1.621 -6.688 10.352 1.00 8.82 C ATOM 757 C LYS A 48 1.874 -6.236 8.955 1.00 7.68 C ATOM 758 O LYS A 48 1.253 -5.295 8.464 1.00 6.47 O ATOM 759 CB LYS A 48 0.415 -7.642 10.376 1.00 9.74 C ATOM 760 CG LYS A 48 0.503 -8.547 11.607 1.00 14.14 C ATOM 761 CD LYS A 48 -0.444 -8.318 12.787 1.00 16.32 C ATOM 762 CE LYS A 48 -1.926 -8.638 12.582 1.00 20.04 C ATOM 763 NZ LYS A 48 -2.171 -9.931 11.906 1.00 23.92 N ATOM 0 H LYS A 48 0.535 -5.139 11.167 1.00 10.47 H new ATOM 0 HA LYS A 48 2.469 -7.253 10.738 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -0.513 -7.071 10.397 1.00 9.74 H new ATOM 0 HB3 LYS A 48 0.397 -8.246 9.469 1.00 9.74 H new ATOM 0 HG2 LYS A 48 0.358 -9.573 11.268 1.00 14.14 H new ATOM 0 HG3 LYS A 48 1.522 -8.478 11.989 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -0.085 -8.914 13.626 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -0.365 -7.272 13.083 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -2.424 -8.646 13.552 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -2.382 -7.840 11.996 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -3.195 -10.088 11.817 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -1.740 -9.915 10.960 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -1.751 -10.700 12.465 1.00 23.92 H new ATOM 777 N GLN A 49 2.790 -6.928 8.253 1.00 8.89 N ATOM 778 CA GLN A 49 3.177 -6.539 6.932 1.00 7.18 C ATOM 779 C GLN A 49 2.340 -7.176 5.878 1.00 8.23 C ATOM 780 O GLN A 49 1.750 -8.240 6.064 1.00 9.70 O ATOM 781 CB GLN A 49 4.652 -6.960 6.823 1.00 11.67 C ATOM 782 CG GLN A 49 5.371 -6.462 5.567 1.00 15.82 C ATOM 783 CD GLN A 49 6.803 -6.975 5.527 1.00 20.21 C ATOM 784 OE1 GLN A 49 7.506 -7.074 6.531 1.00 23.23 O ATOM 785 NE2 GLN A 49 7.195 -7.594 4.381 1.00 20.67 N ATOM 0 H GLN A 49 3.264 -7.761 8.602 1.00 8.89 H new ATOM 0 HA GLN A 49 3.038 -5.470 6.773 1.00 7.18 H new ATOM 0 HB2 GLN A 49 5.186 -6.593 7.700 1.00 11.67 H new ATOM 0 HB3 GLN A 49 4.707 -8.048 6.849 1.00 11.67 H new ATOM 0 HG2 GLN A 49 4.835 -6.796 4.679 1.00 15.82 H new ATOM 0 HG3 GLN A 49 5.369 -5.372 5.549 1.00 15.82 H new ATOM 0 HE21 GLN A 49 6.622 -7.521 3.540 1.00 20.67 H new ATOM 0 HE22 GLN A 49 8.062 -8.131 4.362 1.00 20.67 H new ATOM 794 N LEU A 50 2.130 -6.460 4.759 1.00 6.51 N ATOM 795 CA LEU A 50 1.340 -6.862 3.637 1.00 7.41 C ATOM 796 C LEU A 50 2.213 -7.379 2.546 1.00 8.27 C ATOM 797 O LEU A 50 3.074 -6.661 2.040 1.00 8.34 O ATOM 798 CB LEU A 50 0.443 -5.674 3.252 1.00 7.13 C ATOM 799 CG LEU A 50 -0.296 -5.010 4.426 1.00 7.53 C ATOM 800 CD1 LEU A 50 -0.741 -3.589 4.040 1.00 9.11 C ATOM 801 CD2 LEU A 50 -1.438 -5.851 5.022 1.00 8.14 C ATOM 0 H LEU A 50 2.542 -5.536 4.630 1.00 6.51 H new ATOM 0 HA LEU A 50 0.683 -7.699 3.872 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.056 -4.921 2.756 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -0.294 -6.015 2.525 1.00 7.13 H new ATOM 0 HG LEU A 50 0.422 -4.939 5.243 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -1.263 -3.130 4.880 1.00 9.11 H new ATOM 0 HD12 LEU A 50 0.134 -2.990 3.786 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -1.410 -3.638 3.181 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -1.902 -5.305 5.843 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -2.183 -6.050 4.252 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -1.039 -6.795 5.394 1.00 8.14 H new ATOM 813 N GLU A 51 2.051 -8.656 2.155 1.00 9.43 N ATOM 814 CA GLU A 51 2.939 -9.197 1.174 1.00 11.90 C ATOM 815 C GLU A 51 2.353 -9.093 -0.192 1.00 11.49 C ATOM 816 O GLU A 51 1.153 -9.265 -0.398 1.00 9.88 O ATOM 817 CB GLU A 51 3.290 -10.678 1.398 1.00 16.56 C ATOM 818 CG GLU A 51 3.890 -10.924 2.784 1.00 26.06 C ATOM 819 CD GLU A 51 4.442 -12.339 2.877 1.00 29.86 C ATOM 820 OE1 GLU A 51 5.544 -12.648 2.350 1.00 33.44 O ATOM 821 OE2 GLU A 51 3.745 -13.217 3.452 1.00 32.13 O ATOM 0 H GLU A 51 1.334 -9.293 2.502 1.00 9.43 H new ATOM 0 HA GLU A 51 3.847 -8.603 1.272 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.392 -11.285 1.279 1.00 16.56 H new ATOM 0 HB3 GLU A 51 3.997 -11.002 0.635 1.00 16.56 H new ATOM 0 HG2 GLU A 51 4.684 -10.203 2.977 1.00 26.06 H new ATOM 0 HG3 GLU A 51 3.129 -10.772 3.549 1.00 26.06 H new ATOM 828 N ASP A 52 3.236 -8.916 -1.191 1.00 12.71 N ATOM 829 CA ASP A 52 3.007 -8.522 -2.547 1.00 16.56 C ATOM 830 C ASP A 52 1.862 -9.180 -3.236 1.00 15.83 C ATOM 831 O ASP A 52 1.014 -8.531 -3.847 1.00 17.21 O ATOM 832 CB ASP A 52 4.305 -8.706 -3.351 1.00 21.05 C ATOM 833 CG ASP A 52 5.401 -7.886 -2.685 1.00 25.12 C ATOM 834 OD1 ASP A 52 5.729 -8.114 -1.490 1.00 28.37 O ATOM 835 OD2 ASP A 52 6.015 -6.991 -3.324 1.00 25.82 O ATOM 0 H ASP A 52 4.230 -9.069 -1.024 1.00 12.71 H new ATOM 0 HA ASP A 52 2.712 -7.474 -2.500 1.00 16.56 H new ATOM 0 HB2 ASP A 52 4.585 -9.759 -3.383 1.00 21.05 H new ATOM 0 HB3 ASP A 52 4.162 -8.382 -4.382 1.00 21.05 H new ATOM 840 N GLY A 53 1.733 -10.516 -3.153 1.00 15.00 N ATOM 841 CA GLY A 53 0.865 -11.277 -3.998 1.00 11.77 C ATOM 842 C GLY A 53 -0.459 -11.632 -3.414 1.00 11.10 C ATOM 843 O GLY A 53 -0.855 -12.742 -3.765 1.00 11.25 O ATOM 0 H GLY A 53 2.247 -11.084 -2.479 1.00 15.00 H new ATOM 0 HA2 GLY A 53 0.697 -10.714 -4.916 1.00 11.77 H new ATOM 0 HA3 GLY A 53 1.377 -12.198 -4.278 1.00 11.77 H new ATOM 847 N ARG A 54 -1.100 -10.846 -2.531 1.00 8.53 N ATOM 848 CA ARG A 54 -2.409 -11.167 -2.053 1.00 9.05 C ATOM 849 C ARG A 54 -3.218 -9.930 -2.240 1.00 8.96 C ATOM 850 O ARG A 54 -2.622 -8.902 -2.557 1.00 11.60 O ATOM 851 CB ARG A 54 -2.335 -11.641 -0.592 1.00 7.97 C ATOM 852 CG ARG A 54 -1.439 -12.834 -0.255 1.00 9.62 C ATOM 853 CD ARG A 54 -1.328 -13.108 1.246 1.00 12.20 C ATOM 854 NE ARG A 54 -2.589 -13.783 1.662 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.032 -13.712 2.952 1.00 22.08 C ATOM 856 NH1 ARG A 54 -2.223 -13.207 3.928 1.00 23.38 N ATOM 857 NH2 ARG A 54 -4.275 -14.151 3.307 1.00 25.50 N ATOM 0 H ARG A 54 -0.710 -9.985 -2.147 1.00 8.53 H new ATOM 0 HA ARG A 54 -2.873 -11.991 -2.594 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -2.005 -10.797 0.014 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -3.348 -11.886 -0.272 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -1.829 -13.723 -0.751 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -0.442 -12.655 -0.659 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -0.465 -13.738 1.460 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -1.188 -12.179 1.798 1.00 12.20 H new ATOM 0 HE ARG A 54 -3.130 -14.306 0.973 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -1.285 -12.881 3.695 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -2.556 -13.155 4.891 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -4.898 -14.544 2.601 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -4.581 -14.086 4.278 1.00 25.50 H new ATOM 871 N THR A 55 -4.549 -9.915 -2.050 1.00 9.05 N ATOM 872 CA THR A 55 -5.371 -8.777 -2.321 1.00 9.03 C ATOM 873 C THR A 55 -5.701 -8.013 -1.085 1.00 8.15 C ATOM 874 O THR A 55 -5.601 -8.579 0.002 1.00 5.91 O ATOM 875 CB THR A 55 -6.707 -9.181 -2.871 1.00 11.15 C ATOM 876 OG1 THR A 55 -7.565 -9.942 -2.035 1.00 11.95 O ATOM 877 CG2 THR A 55 -6.424 -9.859 -4.222 1.00 11.71 C ATOM 0 H THR A 55 -5.069 -10.718 -1.697 1.00 9.05 H new ATOM 0 HA THR A 55 -4.791 -8.181 -3.025 1.00 9.03 H new ATOM 0 HB THR A 55 -7.308 -8.277 -2.970 1.00 11.15 H new ATOM 0 HG1 THR A 55 -7.160 -10.817 -1.860 1.00 11.95 H new ATOM 0 HG21 THR A 55 -7.364 -10.177 -4.674 1.00 11.71 H new ATOM 0 HG22 THR A 55 -5.923 -9.154 -4.885 1.00 11.71 H new ATOM 0 HG23 THR A 55 -5.784 -10.728 -4.066 1.00 11.71 H new ATOM 885 N LEU A 56 -6.274 -6.804 -1.224 1.00 6.91 N ATOM 886 CA LEU A 56 -6.813 -6.070 -0.122 1.00 8.29 C ATOM 887 C LEU A 56 -7.820 -6.820 0.681 1.00 8.05 C ATOM 888 O LEU A 56 -7.834 -6.649 1.899 1.00 10.17 O ATOM 889 CB LEU A 56 -7.457 -4.786 -0.673 1.00 6.60 C ATOM 890 CG LEU A 56 -6.359 -3.931 -1.326 1.00 7.73 C ATOM 891 CD1 LEU A 56 -6.978 -2.695 -2.001 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.280 -3.490 -0.322 1.00 9.85 C ATOM 0 H LEU A 56 -6.365 -6.327 -2.121 1.00 6.91 H new ATOM 0 HA LEU A 56 -5.987 -5.860 0.558 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -8.229 -5.032 -1.402 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -7.942 -4.231 0.130 1.00 6.60 H new ATOM 0 HG LEU A 56 -5.872 -4.557 -2.074 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.190 -2.098 -2.460 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -7.684 -3.014 -2.768 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.499 -2.096 -1.255 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -4.529 -2.889 -0.835 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -5.740 -2.898 0.469 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -4.806 -4.370 0.112 1.00 9.85 H new ATOM 904 N SER A 57 -8.690 -7.581 -0.007 1.00 8.92 N ATOM 905 CA SER A 57 -9.798 -8.377 0.422 1.00 9.00 C ATOM 906 C SER A 57 -9.379 -9.508 1.298 1.00 9.44 C ATOM 907 O SER A 57 -9.812 -9.583 2.447 1.00 10.91 O ATOM 908 CB SER A 57 -10.546 -8.880 -0.823 1.00 10.32 C ATOM 909 OG SER A 57 -11.793 -9.482 -0.505 1.00 13.59 O ATOM 0 H SER A 57 -8.595 -7.642 -1.021 1.00 8.92 H new ATOM 0 HA SER A 57 -10.460 -7.761 1.030 1.00 9.00 H new ATOM 0 HB2 SER A 57 -10.713 -8.045 -1.504 1.00 10.32 H new ATOM 0 HB3 SER A 57 -9.922 -9.602 -1.350 1.00 10.32 H new ATOM 0 HG SER A 57 -12.230 -9.784 -1.329 1.00 13.59 H new ATOM 915 N ASP A 58 -8.372 -10.277 0.846 1.00 9.11 N ATOM 916 CA ASP A 58 -7.612 -11.279 1.527 1.00 7.91 C ATOM 917 C ASP A 58 -7.228 -10.819 2.891 1.00 9.12 C ATOM 918 O ASP A 58 -7.577 -11.450 3.888 1.00 8.61 O ATOM 919 CB ASP A 58 -6.285 -11.788 0.938 1.00 8.41 C ATOM 920 CG ASP A 58 -6.542 -12.542 -0.358 1.00 11.50 C ATOM 921 OD1 ASP A 58 -7.135 -13.651 -0.276 1.00 11.70 O ATOM 922 OD2 ASP A 58 -6.057 -12.157 -1.455 1.00 10.05 O ATOM 0 H ASP A 58 -8.054 -10.180 -0.118 1.00 9.11 H new ATOM 0 HA ASP A 58 -8.325 -12.101 1.459 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -5.615 -10.948 0.752 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -5.787 -12.441 1.655 1.00 8.41 H new ATOM 927 N TYR A 59 -6.514 -9.680 2.908 1.00 7.97 N ATOM 928 CA TYR A 59 -6.137 -8.899 4.045 1.00 8.45 C ATOM 929 C TYR A 59 -7.167 -8.413 5.006 1.00 10.98 C ATOM 930 O TYR A 59 -6.794 -8.039 6.117 1.00 12.95 O ATOM 931 CB TYR A 59 -5.197 -7.719 3.747 1.00 7.94 C ATOM 932 CG TYR A 59 -3.871 -8.266 3.345 1.00 6.91 C ATOM 933 CD1 TYR A 59 -3.191 -9.172 4.124 1.00 6.98 C ATOM 934 CD2 TYR A 59 -3.408 -7.991 2.080 1.00 4.59 C ATOM 935 CE1 TYR A 59 -2.007 -9.719 3.689 1.00 6.52 C ATOM 936 CE2 TYR A 59 -2.252 -8.579 1.623 1.00 5.39 C ATOM 937 CZ TYR A 59 -1.553 -9.457 2.418 1.00 6.76 C ATOM 938 OH TYR A 59 -0.401 -10.112 1.932 1.00 7.63 O ATOM 0 H TYR A 59 -6.168 -9.268 2.041 1.00 7.97 H new ATOM 0 HA TYR A 59 -5.625 -9.714 4.557 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -5.608 -7.098 2.951 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -5.095 -7.084 4.627 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -3.590 -9.457 5.086 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -3.954 -7.311 1.443 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -1.433 -10.355 4.346 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -1.890 -8.349 0.632 1.00 5.39 H new ATOM 0 HH TYR A 59 -0.063 -9.638 1.143 1.00 7.63 H new ATOM 948 N ASN A 60 -8.434 -8.347 4.561 1.00 12.38 N ATOM 949 CA ASN A 60 -9.500 -7.608 5.164 1.00 13.94 C ATOM 950 C ASN A 60 -9.149 -6.173 5.364 1.00 14.16 C ATOM 951 O ASN A 60 -9.297 -5.622 6.453 1.00 14.26 O ATOM 952 CB ASN A 60 -10.016 -8.156 6.505 1.00 19.23 C ATOM 953 CG ASN A 60 -10.196 -9.667 6.506 1.00 22.65 C ATOM 954 OD1 ASN A 60 -9.684 -10.351 7.391 1.00 25.45 O ATOM 955 ND2 ASN A 60 -10.901 -10.266 5.509 1.00 24.09 N ATOM 0 H ASN A 60 -8.734 -8.844 3.722 1.00 12.38 H new ATOM 0 HA ASN A 60 -10.303 -7.720 4.436 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -9.319 -7.879 7.296 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -10.969 -7.683 6.741 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -11.004 -11.281 5.496 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -11.326 -9.701 4.774 1.00 24.09 H new ATOM 962 N ILE A 61 -8.761 -5.413 4.325 1.00 11.08 N ATOM 963 CA ILE A 61 -8.671 -3.986 4.282 1.00 11.78 C ATOM 964 C ILE A 61 -9.934 -3.411 3.737 1.00 13.74 C ATOM 965 O ILE A 61 -10.427 -3.835 2.693 1.00 14.60 O ATOM 966 CB ILE A 61 -7.493 -3.479 3.504 1.00 11.80 C ATOM 967 CG1 ILE A 61 -6.190 -3.926 4.187 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.427 -1.960 3.273 1.00 13.29 C ATOM 969 CD1 ILE A 61 -5.033 -3.898 3.189 1.00 11.42 C ATOM 0 H ILE A 61 -8.487 -5.835 3.438 1.00 11.08 H new ATOM 0 HA ILE A 61 -8.521 -3.656 5.310 1.00 11.78 H new ATOM 0 HB ILE A 61 -7.621 -3.916 2.514 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -5.969 -3.270 5.029 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -6.308 -4.932 4.589 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.532 -1.718 2.700 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.310 -1.637 2.721 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.392 -1.447 4.234 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -4.116 -4.217 3.685 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.250 -4.573 2.361 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -4.906 -2.885 2.808 1.00 11.42 H new ATOM 981 N GLN A 62 -10.486 -2.390 4.416 1.00 13.97 N ATOM 982 CA GLN A 62 -11.822 -1.979 4.117 1.00 15.52 C ATOM 983 C GLN A 62 -11.842 -0.699 3.354 1.00 13.94 C ATOM 984 O GLN A 62 -10.813 -0.300 2.811 1.00 12.15 O ATOM 985 CB GLN A 62 -12.676 -1.885 5.393 1.00 19.53 C ATOM 986 CG GLN A 62 -12.590 -3.048 6.384 1.00 26.38 C ATOM 987 CD GLN A 62 -13.264 -4.207 5.665 1.00 30.61 C ATOM 988 OE1 GLN A 62 -12.699 -5.129 5.079 1.00 33.23 O ATOM 989 NE2 GLN A 62 -14.621 -4.247 5.748 1.00 32.71 N ATOM 0 H GLN A 62 -10.022 -1.861 5.154 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.265 -2.744 3.480 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.396 -0.972 5.919 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -13.718 -1.774 5.094 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -11.555 -3.282 6.633 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -13.097 -2.812 7.319 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.125 -3.500 6.226 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.135 -5.024 5.332 1.00 32.71 H new ATOM 998 N LYS A 63 -12.992 -0.011 3.237 1.00 11.73 N ATOM 999 CA LYS A 63 -12.954 1.213 2.500 1.00 11.97 C ATOM 1000 C LYS A 63 -12.397 2.342 3.297 1.00 10.41 C ATOM 1001 O LYS A 63 -12.832 2.595 4.419 1.00 9.59 O ATOM 1002 CB LYS A 63 -14.381 1.494 2.002 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.615 2.747 1.156 1.00 16.98 C ATOM 1004 CD LYS A 63 -15.940 2.544 0.418 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.144 2.178 1.287 1.00 23.42 C ATOM 1006 NZ LYS A 63 -17.435 3.327 2.174 1.00 25.97 N ATOM 0 H LYS A 63 -13.896 -0.279 3.626 1.00 11.73 H new ATOM 0 HA LYS A 63 -12.276 1.115 1.652 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -14.706 0.632 1.419 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -15.033 1.554 2.874 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -14.656 3.636 1.786 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -13.798 2.894 0.450 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.174 3.460 -0.125 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.802 1.759 -0.326 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -18.008 1.950 0.664 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -16.931 1.286 1.876 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.263 3.109 2.765 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -16.613 3.512 2.784 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -17.634 4.169 1.597 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.361 2.985 2.729 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.698 4.154 3.218 1.00 10.94 C ATOM 1022 C GLU A 64 -9.919 3.940 4.470 1.00 9.74 C ATOM 1023 O GLU A 64 -9.697 4.821 5.299 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.623 5.382 3.185 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.231 5.660 1.809 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.267 6.764 1.973 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.428 6.511 2.392 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -13.013 7.983 1.782 1.00 32.61 O ATOM 0 H GLU A 64 -10.954 2.658 1.853 1.00 10.04 H new ATOM 0 HA GLU A 64 -9.899 4.393 2.516 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.428 5.238 3.905 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.060 6.258 3.507 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.457 5.964 1.104 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -12.693 4.759 1.406 1.00 24.16 H new ATOM 1035 N SER A 65 -9.423 2.718 4.733 1.00 6.85 N ATOM 1036 CA SER A 65 -8.397 2.495 5.704 1.00 6.90 C ATOM 1037 C SER A 65 -7.017 2.904 5.319 1.00 4.72 C ATOM 1038 O SER A 65 -6.747 2.972 4.120 1.00 3.91 O ATOM 1039 CB SER A 65 -8.304 1.001 6.056 1.00 7.28 C ATOM 1040 OG SER A 65 -9.477 0.590 6.743 1.00 10.56 O ATOM 0 H SER A 65 -9.740 1.870 4.263 1.00 6.85 H new ATOM 0 HA SER A 65 -8.712 3.128 6.533 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.180 0.412 5.147 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.427 0.819 6.677 1.00 7.28 H new ATOM 0 HG SER A 65 -9.411 -0.363 6.962 1.00 10.56 H new ATOM 1046 N THR A 66 -6.196 3.208 6.340 1.00 4.48 N ATOM 1047 CA THR A 66 -4.868 3.691 6.119 1.00 3.80 C ATOM 1048 C THR A 66 -3.877 2.579 6.119 1.00 4.60 C ATOM 1049 O THR A 66 -3.909 1.690 6.968 1.00 5.33 O ATOM 1050 CB THR A 66 -4.503 4.808 7.051 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.332 5.910 6.713 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.044 5.295 7.017 1.00 3.40 C ATOM 0 H THR A 66 -6.453 3.119 7.323 1.00 4.48 H new ATOM 0 HA THR A 66 -4.843 4.128 5.121 1.00 3.80 H new ATOM 0 HB THR A 66 -4.641 4.411 8.057 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.127 6.666 7.302 1.00 2.15 H new ATOM 0 HG21 THR A 66 -2.913 6.103 7.737 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.379 4.470 7.273 1.00 3.40 H new ATOM 0 HG23 THR A 66 -2.804 5.657 6.017 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.083 2.487 5.036 1.00 4.17 N ATOM 1061 CA LEU A 67 -1.937 1.636 4.954 1.00 3.85 C ATOM 1062 C LEU A 67 -0.807 2.512 5.371 1.00 3.80 C ATOM 1063 O LEU A 67 -0.865 3.722 5.156 1.00 5.54 O ATOM 1064 CB LEU A 67 -1.642 1.064 3.557 1.00 7.18 C ATOM 1065 CG LEU A 67 -2.863 0.365 2.937 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -2.317 -0.394 1.715 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.627 -0.632 3.825 1.00 8.12 C ATOM 0 H LEU A 67 -3.246 3.026 4.186 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.099 0.754 5.574 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -1.316 1.870 2.899 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -0.817 0.355 3.625 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.600 1.140 2.727 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -3.133 -0.920 1.219 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -1.865 0.313 1.020 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -1.566 -1.114 2.040 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -4.463 -1.051 3.265 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.956 -1.435 4.131 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -4.004 -0.117 4.709 1.00 8.12 H new ATOM 1079 N HIS A 68 0.291 1.933 5.889 1.00 2.94 N ATOM 1080 CA HIS A 68 1.365 2.743 6.372 1.00 4.17 C ATOM 1081 C HIS A 68 2.612 2.375 5.645 1.00 5.32 C ATOM 1082 O HIS A 68 3.111 1.269 5.848 1.00 7.70 O ATOM 1083 CB HIS A 68 1.609 2.545 7.878 1.00 5.57 C ATOM 1084 CG HIS A 68 0.501 3.153 8.686 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -0.667 2.500 9.025 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.338 4.415 9.164 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -1.473 3.417 9.626 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -0.880 4.585 9.789 1.00 16.30 N ATOM 0 H HIS A 68 0.434 0.927 5.973 1.00 2.94 H new ATOM 0 HA HIS A 68 1.095 3.785 6.203 1.00 4.17 H new ATOM 0 HB2 HIS A 68 1.685 1.481 8.101 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.560 2.998 8.159 1.00 5.57 H new ATOM 0 HD1 HIS A 68 -0.884 1.518 8.857 1.00 13.74 H new ATOM 0 HD2 HIS A 68 1.078 5.196 9.066 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -2.487 3.212 9.936 1.00 14.75 H new ATOM 1096 N LEU A 69 3.070 3.253 4.735 1.00 5.29 N ATOM 1097 CA LEU A 69 4.312 3.022 4.066 1.00 3.97 C ATOM 1098 C LEU A 69 5.440 3.381 4.971 1.00 5.07 C ATOM 1099 O LEU A 69 5.640 4.529 5.366 1.00 4.34 O ATOM 1100 CB LEU A 69 4.439 3.912 2.818 1.00 6.08 C ATOM 1101 CG LEU A 69 5.659 3.732 1.899 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.632 2.411 1.112 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.671 4.893 0.891 1.00 6.87 C ATOM 0 H LEU A 69 2.589 4.111 4.465 1.00 5.29 H new ATOM 0 HA LEU A 69 4.343 1.970 3.783 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.545 3.761 2.213 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.427 4.950 3.151 1.00 6.08 H new ATOM 0 HG LEU A 69 6.548 3.717 2.530 1.00 7.37 H new ATOM 0 HD11 LEU A 69 6.519 2.344 0.483 1.00 9.96 H new ATOM 0 HD12 LEU A 69 5.617 1.573 1.809 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.740 2.378 0.486 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.528 4.789 0.226 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.753 4.875 0.304 1.00 6.87 H new ATOM 0 HD23 LEU A 69 5.741 5.840 1.427 1.00 6.87 H new ATOM 1115 N VAL A 70 6.287 2.370 5.235 1.00 4.29 N ATOM 1116 CA VAL A 70 7.433 2.389 6.090 1.00 6.26 C ATOM 1117 C VAL A 70 8.593 1.902 5.292 1.00 9.22 C ATOM 1118 O VAL A 70 8.489 1.635 4.096 1.00 9.36 O ATOM 1119 CB VAL A 70 7.283 1.574 7.341 1.00 8.69 C ATOM 1120 CG1 VAL A 70 6.029 2.104 8.057 1.00 9.76 C ATOM 1121 CG2 VAL A 70 7.035 0.089 7.024 1.00 8.54 C ATOM 0 H VAL A 70 6.155 1.453 4.808 1.00 4.29 H new ATOM 0 HA VAL A 70 7.575 3.412 6.437 1.00 6.26 H new ATOM 0 HB VAL A 70 8.192 1.654 7.937 1.00 8.69 H new ATOM 0 HG11 VAL A 70 5.872 1.543 8.978 1.00 9.76 H new ATOM 0 HG12 VAL A 70 6.164 3.160 8.293 1.00 9.76 H new ATOM 0 HG13 VAL A 70 5.162 1.985 7.408 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.932 -0.469 7.954 1.00 8.54 H new ATOM 0 HG22 VAL A 70 6.121 -0.010 6.438 1.00 8.54 H new ATOM 0 HG23 VAL A 70 7.876 -0.307 6.455 1.00 8.54 H new ATOM 1131 N LEU A 71 9.758 1.853 5.963 1.00 12.71 N ATOM 1132 CA LEU A 71 10.932 1.373 5.302 1.00 16.06 C ATOM 1133 C LEU A 71 11.226 -0.054 5.612 1.00 18.09 C ATOM 1134 O LEU A 71 10.615 -0.705 6.459 1.00 19.26 O ATOM 1135 CB LEU A 71 12.128 2.214 5.779 1.00 17.10 C ATOM 1136 CG LEU A 71 12.011 3.654 5.252 1.00 19.37 C ATOM 1137 CD1 LEU A 71 12.909 4.629 6.033 1.00 19.57 C ATOM 1138 CD2 LEU A 71 12.212 3.838 3.738 1.00 17.51 C ATOM 0 H LEU A 71 9.887 2.136 6.934 1.00 12.71 H new ATOM 0 HA LEU A 71 10.763 1.456 4.228 1.00 16.06 H new ATOM 0 HB2 LEU A 71 12.166 2.220 6.868 1.00 17.10 H new ATOM 0 HB3 LEU A 71 13.059 1.766 5.430 1.00 17.10 H new ATOM 0 HG LEU A 71 10.963 3.897 5.429 1.00 19.37 H new ATOM 0 HD11 LEU A 71 12.794 5.634 5.627 1.00 19.57 H new ATOM 0 HD12 LEU A 71 12.620 4.627 7.084 1.00 19.57 H new ATOM 0 HD13 LEU A 71 13.950 4.317 5.942 1.00 19.57 H new ATOM 0 HD21 LEU A 71 12.107 4.892 3.482 1.00 17.51 H new ATOM 0 HD22 LEU A 71 13.208 3.495 3.459 1.00 17.51 H new ATOM 0 HD23 LEU A 71 11.464 3.258 3.198 1.00 17.51 H new ATOM 1150 N ARG A 72 12.215 -0.605 4.886 1.00 21.47 N ATOM 1151 CA ARG A 72 12.607 -1.977 4.977 1.00 25.83 C ATOM 1152 C ARG A 72 13.558 -2.343 6.065 1.00 27.74 C ATOM 1153 O ARG A 72 13.403 -3.386 6.698 1.00 30.65 O ATOM 1154 CB ARG A 72 13.239 -2.263 3.604 1.00 28.49 C ATOM 1155 CG ARG A 72 13.611 -3.721 3.327 1.00 31.79 C ATOM 1156 CD ARG A 72 13.883 -4.090 1.867 1.00 34.05 C ATOM 1157 NE ARG A 72 13.807 -5.576 1.803 1.00 35.08 N ATOM 1158 CZ ARG A 72 13.517 -6.347 0.715 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.145 -5.755 -0.458 1.00 35.02 N ATOM 1160 NH2 ARG A 72 13.576 -7.711 0.706 1.00 34.97 N ATOM 0 H ARG A 72 12.763 -0.074 4.209 1.00 21.47 H new ATOM 0 HA ARG A 72 11.732 -2.574 5.233 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.545 -1.933 2.831 1.00 28.49 H new ATOM 0 HB3 ARG A 72 14.138 -1.655 3.506 1.00 28.49 H new ATOM 0 HG2 ARG A 72 14.498 -3.964 3.911 1.00 31.79 H new ATOM 0 HG3 ARG A 72 12.804 -4.355 3.695 1.00 31.79 H new ATOM 0 HD2 ARG A 72 13.148 -3.632 1.205 1.00 34.05 H new ATOM 0 HD3 ARG A 72 14.863 -3.735 1.550 1.00 34.05 H new ATOM 0 HE ARG A 72 13.993 -6.075 2.673 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.084 -4.739 -0.520 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.928 -6.329 -1.273 1.00 35.02 H new ATOM 0 HH21 ARG A 72 13.851 -8.215 1.549 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.346 -8.226 -0.144 1.00 34.97 H new ATOM 1174 N LEU A 73 14.602 -1.517 6.258 1.00 28.93 N ATOM 1175 CA LEU A 73 15.514 -1.656 7.350 1.00 30.76 C ATOM 1176 C LEU A 73 15.196 -0.828 8.547 1.00 32.18 C ATOM 1177 O LEU A 73 15.081 -1.380 9.640 1.00 32.31 O ATOM 1178 CB LEU A 73 16.961 -1.361 6.922 1.00 30.53 C ATOM 1179 CG LEU A 73 18.087 -2.003 7.750 1.00 30.16 C ATOM 1180 CD1 LEU A 73 18.013 -3.537 7.672 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.457 -1.520 7.247 1.00 29.57 C ATOM 0 H LEU A 73 14.817 -0.734 5.640 1.00 28.93 H new ATOM 0 HA LEU A 73 15.403 -2.699 7.645 1.00 30.76 H new ATOM 0 HB2 LEU A 73 17.079 -1.682 5.887 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.104 -0.281 6.939 1.00 30.53 H new ATOM 0 HG LEU A 73 17.961 -1.701 8.790 1.00 30.16 H new ATOM 0 HD11 LEU A 73 18.818 -3.971 8.265 1.00 29.11 H new ATOM 0 HD12 LEU A 73 17.053 -3.875 8.062 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.115 -3.854 6.634 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.246 -1.981 7.841 1.00 29.57 H new ATOM 0 HD22 LEU A 73 19.580 -1.800 6.201 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.518 -0.436 7.342 1.00 29.57 H new ATOM 1193 N ARG A 74 15.062 0.498 8.363 1.00 33.82 N ATOM 1194 CA ARG A 74 14.954 1.390 9.476 1.00 35.33 C ATOM 1195 C ARG A 74 13.558 1.558 9.971 1.00 36.22 C ATOM 1196 O ARG A 74 12.588 1.474 9.220 1.00 36.70 O ATOM 1197 CB ARG A 74 15.554 2.746 9.068 1.00 36.91 C ATOM 1198 CG ARG A 74 17.043 2.708 8.719 1.00 38.62 C ATOM 1199 CD ARG A 74 17.608 3.993 8.111 1.00 39.75 C ATOM 1200 NE ARG A 74 17.576 4.091 6.625 1.00 41.13 N ATOM 1201 CZ ARG A 74 16.772 4.931 5.909 1.00 41.91 C ATOM 1202 NH1 ARG A 74 16.185 6.034 6.458 1.00 42.75 N ATOM 1203 NH2 ARG A 74 16.523 4.559 4.619 1.00 41.93 N ATOM 0 H ARG A 74 15.029 0.950 7.449 1.00 33.82 H new ATOM 0 HA ARG A 74 15.506 0.955 10.310 1.00 35.33 H new ATOM 0 HB2 ARG A 74 15.003 3.128 8.208 1.00 36.91 H new ATOM 0 HB3 ARG A 74 15.404 3.454 9.883 1.00 36.91 H new ATOM 0 HG2 ARG A 74 17.605 2.477 9.624 1.00 38.62 H new ATOM 0 HG3 ARG A 74 17.214 1.890 8.020 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.054 4.838 8.521 1.00 39.75 H new ATOM 0 HD3 ARG A 74 18.642 4.100 8.439 1.00 39.75 H new ATOM 0 HE ARG A 74 18.205 3.482 6.101 1.00 41.13 H new ATOM 0 HH11 ARG A 74 16.340 6.258 7.441 1.00 42.75 H new ATOM 0 HH12 ARG A 74 15.591 6.634 5.885 1.00 42.75 H new ATOM 0 HH21 ARG A 74 16.930 3.700 4.248 1.00 41.93 H new ATOM 0 HH22 ARG A 74 15.930 5.140 4.026 1.00 41.93 H new ATOM 1217 N GLY A 75 13.383 1.875 11.266 1.00 36.31 N ATOM 1218 CA GLY A 75 12.048 1.947 11.774 1.00 36.07 C ATOM 1219 C GLY A 75 11.999 2.307 13.219 1.00 36.16 C ATOM 1220 O GLY A 75 12.072 1.558 14.192 1.00 36.26 O ATOM 0 H GLY A 75 14.127 2.073 11.935 1.00 36.31 H new ATOM 0 HA2 GLY A 75 11.485 2.684 11.201 1.00 36.07 H new ATOM 0 HA3 GLY A 75 11.556 0.986 11.627 1.00 36.07 H new ATOM 1224 N GLY A 76 11.968 3.632 13.444 1.00 36.05 N ATOM 1225 CA GLY A 76 12.030 4.334 14.689 1.00 36.19 C ATOM 1226 C GLY A 76 11.343 5.685 14.553 1.00 36.20 C ATOM 1227 O GLY A 76 11.635 6.381 13.544 1.00 36.13 O ATOM 1228 OXT GLY A 76 10.569 6.111 15.451 1.00 36.27 O ATOM 0 H GLY A 76 11.891 4.283 12.662 1.00 36.05 H new ATOM 0 HA2 GLY A 76 11.549 3.748 15.472 1.00 36.19 H new ATOM 0 HA3 GLY A 76 13.069 4.472 14.988 1.00 36.19 H new TER 1232 GLY A 76