USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 586 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot -64:sc= 1.35 USER MOD Set 1.2: A 57 SER OG : rot 2:sc= 0.16 USER MOD Single : A 1 MET CE :methyl 178:sc= -0.008 (180deg=-0.0118) USER MOD Single : A 1 MET N :NH3+ 174:sc= 2.21 (180deg=2.18) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 170:sc= 0.155 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.19) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -63:sc= 0.136 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0243 USER MOD Single : A 25 ASN : amide:sc= 0.738 K(o=0.74,f=-0.81) USER MOD Single : A 27 LYS NZ :NH3+ -124:sc= 1.31 (180deg=-0.0587) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 41 GLN : amide:sc= 0.416 K(o=0.42,f=-1.8) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc=-0.00274 K(o=-0.0027,f=-1.1) USER MOD Single : A 59 TYR OH : rot 155:sc= 0 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+ 167:sc= -0.047 (180deg=-0.209) USER MOD Single : A 65 SER OG : rot 56:sc= 0.956 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 11.489 -7.563 -5.174 1.00 9.67 N ATOM 2 CA MET A 1 11.395 -7.809 -3.704 1.00 10.38 C ATOM 3 C MET A 1 10.020 -8.046 -3.113 1.00 9.62 C ATOM 4 O MET A 1 8.999 -7.683 -3.682 1.00 9.62 O ATOM 5 CB MET A 1 12.151 -6.783 -2.902 1.00 13.77 C ATOM 6 CG MET A 1 11.390 -5.487 -2.634 1.00 16.29 C ATOM 7 SD MET A 1 12.295 -4.302 -1.616 1.00 17.17 S ATOM 8 CE MET A 1 10.903 -3.138 -1.766 1.00 16.11 C ATOM 0 H1 MET A 1 12.468 -7.318 -5.423 1.00 9.67 H new ATOM 0 H2 MET A 1 11.206 -8.421 -5.688 1.00 9.67 H new ATOM 0 H3 MET A 1 10.858 -6.779 -5.436 1.00 9.67 H new ATOM 0 HA MET A 1 11.878 -8.782 -3.617 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.433 -7.226 -1.947 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.076 -6.542 -3.427 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.144 -5.018 -3.587 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.447 -5.726 -2.143 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.117 -2.239 -1.188 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.763 -2.872 -2.814 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.995 -3.606 -1.386 1.00 16.11 H new ATOM 20 N GLN A 2 9.924 -8.689 -1.977 1.00 9.27 N ATOM 21 CA GLN A 2 8.649 -9.067 -1.445 1.00 9.07 C ATOM 22 C GLN A 2 8.274 -8.080 -0.381 1.00 8.72 C ATOM 23 O GLN A 2 9.142 -7.573 0.289 1.00 8.22 O ATOM 24 CB GLN A 2 8.767 -10.472 -0.977 1.00 14.46 C ATOM 25 CG GLN A 2 7.514 -11.181 -0.311 1.00 17.01 C ATOM 26 CD GLN A 2 7.927 -12.572 0.238 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.650 -12.620 1.221 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.440 -13.676 -0.337 1.00 19.49 N ATOM 0 H GLN A 2 10.722 -8.961 -1.403 1.00 9.27 H new ATOM 0 HA GLN A 2 7.842 -9.041 -2.178 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.068 -11.077 -1.832 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.584 -10.509 -0.257 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.122 -10.563 0.497 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.715 -11.292 -1.044 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.839 -13.601 -1.157 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.670 -14.594 0.045 1.00 19.49 H new ATOM 37 N ILE A 3 6.990 -7.851 -0.196 1.00 5.87 N ATOM 38 CA ILE A 3 6.460 -7.157 0.965 1.00 5.07 C ATOM 39 C ILE A 3 5.011 -7.567 1.282 1.00 4.01 C ATOM 40 O ILE A 3 4.319 -8.206 0.476 1.00 4.61 O ATOM 41 CB ILE A 3 6.446 -5.663 0.705 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.739 -5.242 -0.562 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.877 -5.024 0.897 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.257 -3.779 -0.490 1.00 10.83 C ATOM 0 H ILE A 3 6.272 -8.146 -0.858 1.00 5.87 H new ATOM 0 HA ILE A 3 7.103 -7.422 1.804 1.00 5.07 H new ATOM 0 HB ILE A 3 5.810 -5.234 1.480 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.412 -5.361 -1.411 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.886 -5.898 -0.737 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.826 -3.953 0.702 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.216 -5.191 1.919 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.578 -5.486 0.202 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.754 -3.515 -1.420 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.563 -3.665 0.343 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.113 -3.121 -0.341 1.00 10.83 H new ATOM 56 N PHE A 4 4.512 -7.231 2.479 1.00 4.55 N ATOM 57 CA PHE A 4 3.185 -7.777 2.927 1.00 4.68 C ATOM 58 C PHE A 4 2.330 -6.585 3.186 1.00 5.30 C ATOM 59 O PHE A 4 2.746 -5.531 3.760 1.00 5.58 O ATOM 60 CB PHE A 4 3.371 -8.623 4.230 1.00 4.83 C ATOM 61 CG PHE A 4 4.270 -9.798 4.000 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.815 -10.908 3.284 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.607 -9.750 4.543 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.690 -11.994 2.963 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.431 -10.882 4.296 1.00 10.61 C ATOM 66 CZ PHE A 4 6.002 -11.918 3.483 1.00 8.90 C ATOM 0 H PHE A 4 4.971 -6.610 3.145 1.00 4.55 H new ATOM 0 HA PHE A 4 2.735 -8.432 2.181 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.787 -7.994 5.017 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.399 -8.971 4.581 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.783 -10.947 2.967 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.962 -8.900 5.107 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.365 -12.826 2.356 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.409 -10.935 4.751 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.701 -12.703 3.235 1.00 8.90 H new ATOM 76 N VAL A 5 1.038 -6.703 2.762 1.00 4.44 N ATOM 77 CA VAL A 5 0.000 -5.744 2.988 1.00 3.87 C ATOM 78 C VAL A 5 -0.958 -6.453 3.923 1.00 4.93 C ATOM 79 O VAL A 5 -1.542 -7.502 3.624 1.00 6.84 O ATOM 80 CB VAL A 5 -0.694 -5.272 1.658 1.00 2.99 C ATOM 81 CG1 VAL A 5 -2.055 -4.604 2.004 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.273 -4.455 0.769 1.00 9.13 C ATOM 0 H VAL A 5 0.714 -7.514 2.235 1.00 4.44 H new ATOM 0 HA VAL A 5 0.385 -4.818 3.415 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.941 -6.121 1.021 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.542 -4.274 1.086 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.694 -5.324 2.515 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.884 -3.745 2.653 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.242 -4.146 -0.141 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.609 -3.572 1.313 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.134 -5.070 0.507 1.00 9.13 H new ATOM 92 N LYS A 6 -1.356 -5.791 5.053 1.00 6.04 N ATOM 93 CA LYS A 6 -2.302 -6.279 5.991 1.00 6.12 C ATOM 94 C LYS A 6 -3.593 -5.483 6.252 1.00 6.57 C ATOM 95 O LYS A 6 -3.574 -4.312 6.625 1.00 5.76 O ATOM 96 CB LYS A 6 -1.573 -6.472 7.361 1.00 7.45 C ATOM 97 CG LYS A 6 -2.323 -7.386 8.329 1.00 11.12 C ATOM 98 CD LYS A 6 -1.358 -7.896 9.401 1.00 14.54 C ATOM 99 CE LYS A 6 -1.789 -9.300 9.908 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.732 -9.922 10.741 1.00 20.55 N ATOM 0 H LYS A 6 -0.987 -4.874 5.304 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.665 -7.190 5.516 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.580 -6.884 7.180 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -1.433 -5.498 7.829 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -3.146 -6.844 8.794 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.760 -8.226 7.788 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.348 -7.946 8.994 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.331 -7.195 10.236 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.708 -9.213 10.488 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.010 -9.944 9.057 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.050 -10.858 11.064 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.137 -10.027 10.179 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.540 -9.318 11.566 1.00 20.55 H new ATOM 114 N THR A 7 -4.780 -6.054 5.954 1.00 7.41 N ATOM 115 CA THR A 7 -6.132 -5.472 5.903 1.00 7.48 C ATOM 116 C THR A 7 -6.777 -5.219 7.273 1.00 8.75 C ATOM 117 O THR A 7 -6.278 -5.638 8.314 1.00 8.58 O ATOM 118 CB THR A 7 -7.019 -6.236 4.901 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.331 -7.551 5.356 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.265 -6.430 3.580 1.00 9.17 C ATOM 0 H THR A 7 -4.814 -7.046 5.717 1.00 7.41 H new ATOM 0 HA THR A 7 -6.023 -4.459 5.517 1.00 7.48 H new ATOM 0 HB THR A 7 -7.927 -5.644 4.786 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.019 -7.942 4.779 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.898 -6.971 2.876 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.007 -5.457 3.162 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.354 -7.000 3.761 1.00 9.17 H new ATOM 128 N LEU A 8 -7.887 -4.447 7.361 1.00 9.84 N ATOM 129 CA LEU A 8 -8.702 -4.188 8.542 1.00 14.15 C ATOM 130 C LEU A 8 -9.149 -5.430 9.327 1.00 17.37 C ATOM 131 O LEU A 8 -9.099 -5.482 10.534 1.00 17.01 O ATOM 132 CB LEU A 8 -9.856 -3.285 8.141 1.00 16.63 C ATOM 133 CG LEU A 8 -10.646 -2.567 9.249 1.00 18.88 C ATOM 134 CD1 LEU A 8 -11.795 -3.432 9.701 1.00 19.31 C ATOM 135 CD2 LEU A 8 -9.917 -1.906 10.405 1.00 18.59 C ATOM 0 H LEU A 8 -8.251 -3.960 6.542 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.067 -3.682 9.269 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.462 -2.523 7.468 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.562 -3.885 7.566 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.991 -1.666 8.741 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -12.351 -2.918 10.486 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -12.456 -3.628 8.857 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.410 -4.376 10.088 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -10.642 -1.454 11.082 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.335 -2.654 10.944 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -9.249 -1.135 10.021 1.00 18.59 H new ATOM 147 N THR A 9 -9.566 -6.473 8.531 1.00 18.33 N ATOM 148 CA THR A 9 -9.980 -7.783 9.071 1.00 19.24 C ATOM 149 C THR A 9 -8.879 -8.861 8.989 1.00 19.48 C ATOM 150 O THR A 9 -9.066 -10.025 9.334 1.00 23.14 O ATOM 151 CB THR A 9 -11.155 -8.388 8.231 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.824 -8.447 6.815 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.339 -7.402 8.394 1.00 19.70 C ATOM 0 H THR A 9 -9.618 -6.413 7.514 1.00 18.33 H new ATOM 0 HA THR A 9 -10.244 -7.569 10.107 1.00 19.24 H new ATOM 0 HB THR A 9 -11.375 -9.400 8.572 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.577 -8.831 6.319 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.197 -7.767 7.829 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.605 -7.324 9.448 1.00 19.70 H new ATOM 0 HG23 THR A 9 -12.049 -6.420 8.019 1.00 19.70 H new ATOM 161 N GLY A 10 -7.702 -8.479 8.469 1.00 19.43 N ATOM 162 CA GLY A 10 -6.445 -9.240 8.863 1.00 18.74 C ATOM 163 C GLY A 10 -5.937 -10.303 7.967 1.00 17.62 C ATOM 164 O GLY A 10 -5.239 -11.242 8.342 1.00 19.74 O ATOM 0 H GLY A 10 -7.567 -7.706 7.817 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.646 -8.510 8.993 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.626 -9.691 9.839 1.00 18.74 H new ATOM 168 N LYS A 11 -6.250 -10.133 6.726 1.00 13.56 N ATOM 169 CA LYS A 11 -5.707 -10.965 5.654 1.00 11.91 C ATOM 170 C LYS A 11 -4.391 -10.404 5.313 1.00 10.18 C ATOM 171 O LYS A 11 -4.192 -9.185 5.405 1.00 9.10 O ATOM 172 CB LYS A 11 -6.697 -10.812 4.464 1.00 13.43 C ATOM 173 CG LYS A 11 -6.214 -11.598 3.242 1.00 16.69 C ATOM 174 CD LYS A 11 -7.303 -11.664 2.130 1.00 17.92 C ATOM 175 CE LYS A 11 -7.212 -12.454 0.767 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.356 -12.268 -0.043 1.00 21.93 N ATOM 0 H LYS A 11 -6.894 -9.411 6.403 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.594 -12.016 5.918 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.685 -11.165 4.761 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.800 -9.758 4.205 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.314 -11.131 2.842 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.941 -12.609 3.544 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.200 -12.038 2.623 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.499 -10.628 1.853 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.327 -12.129 0.220 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.086 -13.517 0.974 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.278 -12.860 -0.895 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.207 -12.539 0.490 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.426 -11.268 -0.321 1.00 21.93 H new ATOM 190 N THR A 12 -3.396 -11.254 4.916 1.00 9.63 N ATOM 191 CA THR A 12 -2.103 -10.835 4.544 1.00 9.85 C ATOM 192 C THR A 12 -1.929 -11.061 3.109 1.00 11.66 C ATOM 193 O THR A 12 -1.983 -12.192 2.594 1.00 12.33 O ATOM 194 CB THR A 12 -0.971 -11.566 5.308 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.929 -11.263 6.688 1.00 10.91 O ATOM 196 CG2 THR A 12 0.368 -11.022 4.795 1.00 9.63 C ATOM 0 H THR A 12 -3.524 -12.265 4.861 1.00 9.63 H new ATOM 0 HA THR A 12 -2.025 -9.778 4.800 1.00 9.85 H new ATOM 0 HB THR A 12 -1.147 -12.631 5.156 1.00 10.85 H new ATOM 0 HG1 THR A 12 -0.195 -11.757 7.109 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.186 -11.519 5.316 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.451 -11.211 3.725 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.419 -9.949 4.979 1.00 9.63 H new ATOM 204 N ILE A 13 -1.586 -9.980 2.383 1.00 10.42 N ATOM 205 CA ILE A 13 -1.523 -9.954 0.980 1.00 11.84 C ATOM 206 C ILE A 13 -0.025 -9.867 0.685 1.00 10.55 C ATOM 207 O ILE A 13 0.714 -8.960 1.090 1.00 11.92 O ATOM 208 CB ILE A 13 -2.403 -8.979 0.335 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.868 -9.454 0.549 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.159 -8.904 -1.195 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.814 -8.264 0.992 1.00 16.46 C ATOM 0 H ILE A 13 -1.343 -9.087 2.811 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.945 -10.846 0.518 1.00 11.84 H new ATOM 0 HB ILE A 13 -2.208 -7.998 0.768 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.246 -9.894 -0.374 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.889 -10.237 1.307 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.832 -8.169 -1.635 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.127 -8.610 -1.385 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.346 -9.881 -1.642 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.828 -8.638 1.131 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.452 -7.841 1.929 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.814 -7.493 0.222 1.00 16.46 H new ATOM 223 N THR A 14 0.440 -10.816 -0.154 1.00 9.39 N ATOM 224 CA THR A 14 1.908 -10.939 -0.382 1.00 9.63 C ATOM 225 C THR A 14 2.244 -10.453 -1.782 1.00 11.20 C ATOM 226 O THR A 14 1.923 -11.068 -2.756 1.00 11.63 O ATOM 227 CB THR A 14 2.278 -12.380 -0.361 1.00 10.38 C ATOM 228 OG1 THR A 14 2.020 -12.951 0.895 1.00 16.30 O ATOM 229 CG2 THR A 14 3.777 -12.634 -0.548 1.00 11.66 C ATOM 0 H THR A 14 -0.140 -11.481 -0.665 1.00 9.39 H new ATOM 0 HA THR A 14 2.430 -10.365 0.383 1.00 9.63 H new ATOM 0 HB THR A 14 1.692 -12.805 -1.176 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.582 -12.520 1.572 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.970 -13.706 -0.521 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.097 -12.231 -1.509 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.332 -12.145 0.253 1.00 11.66 H new ATOM 237 N LEU A 15 3.010 -9.326 -1.855 1.00 8.29 N ATOM 238 CA LEU A 15 3.288 -8.611 -3.118 1.00 9.03 C ATOM 239 C LEU A 15 4.719 -8.694 -3.703 1.00 8.59 C ATOM 240 O LEU A 15 5.664 -8.870 -2.965 1.00 7.79 O ATOM 241 CB LEU A 15 2.933 -7.155 -2.965 1.00 11.08 C ATOM 242 CG LEU A 15 1.510 -6.868 -2.552 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.383 -5.346 -2.403 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.437 -7.467 -3.457 1.00 15.27 C ATOM 0 H LEU A 15 3.446 -8.897 -1.039 1.00 8.29 H new ATOM 0 HA LEU A 15 2.666 -9.144 -3.837 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.602 -6.712 -2.227 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.125 -6.652 -3.912 1.00 11.08 H new ATOM 0 HG LEU A 15 1.317 -7.372 -1.605 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.366 -5.093 -2.104 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.082 -4.995 -1.644 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.611 -4.867 -3.355 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.549 -7.204 -3.075 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.552 -7.074 -4.467 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.541 -8.552 -3.476 1.00 15.27 H new ATOM 256 N GLU A 16 4.882 -8.522 -5.039 1.00 11.04 N ATOM 257 CA GLU A 16 6.137 -8.310 -5.704 1.00 11.50 C ATOM 258 C GLU A 16 6.275 -6.848 -6.161 1.00 10.13 C ATOM 259 O GLU A 16 5.447 -6.353 -6.980 1.00 9.83 O ATOM 260 CB GLU A 16 6.329 -9.300 -6.889 1.00 17.22 C ATOM 261 CG GLU A 16 7.796 -9.316 -7.487 1.00 23.33 C ATOM 262 CD GLU A 16 8.871 -9.868 -6.588 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.444 -10.745 -5.843 1.00 28.90 O ATOM 264 OE2 GLU A 16 10.079 -9.442 -6.547 1.00 28.86 O ATOM 0 H GLU A 16 4.093 -8.532 -5.685 1.00 11.04 H new ATOM 0 HA GLU A 16 6.933 -8.511 -4.987 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.074 -10.305 -6.554 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.628 -9.041 -7.682 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.785 -9.900 -8.407 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.067 -8.296 -7.760 1.00 23.33 H new ATOM 271 N VAL A 17 7.375 -6.128 -5.751 1.00 8.99 N ATOM 272 CA VAL A 17 7.549 -4.676 -5.992 1.00 8.85 C ATOM 273 C VAL A 17 9.009 -4.436 -6.229 1.00 8.04 C ATOM 274 O VAL A 17 9.903 -5.256 -5.952 1.00 8.99 O ATOM 275 CB VAL A 17 7.213 -3.904 -4.756 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.687 -3.919 -4.582 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.930 -4.429 -3.512 1.00 10.54 C ATOM 0 H VAL A 17 8.155 -6.550 -5.247 1.00 8.99 H new ATOM 0 HA VAL A 17 6.915 -4.372 -6.825 1.00 8.85 H new ATOM 0 HB VAL A 17 7.566 -2.880 -4.874 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.418 -3.361 -3.685 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.217 -3.458 -5.451 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.342 -4.948 -4.486 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.646 -3.829 -2.648 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.648 -5.468 -3.341 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.008 -4.365 -3.659 1.00 10.54 H new ATOM 287 N GLU A 18 9.270 -3.166 -6.701 1.00 7.29 N ATOM 288 CA GLU A 18 10.640 -2.674 -6.648 1.00 7.08 C ATOM 289 C GLU A 18 10.731 -1.730 -5.412 1.00 6.45 C ATOM 290 O GLU A 18 9.664 -1.260 -4.971 1.00 5.28 O ATOM 291 CB GLU A 18 11.079 -1.982 -7.964 1.00 10.28 C ATOM 292 CG GLU A 18 12.625 -1.957 -8.302 1.00 12.65 C ATOM 293 CD GLU A 18 13.147 -3.344 -8.497 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.634 -4.072 -9.403 1.00 14.33 O ATOM 295 OE2 GLU A 18 14.077 -3.847 -7.807 1.00 18.17 O ATOM 0 H GLU A 18 8.580 -2.524 -7.092 1.00 7.29 H new ATOM 0 HA GLU A 18 11.337 -3.505 -6.541 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.563 -2.473 -8.789 1.00 10.28 H new ATOM 0 HB3 GLU A 18 10.725 -0.951 -7.935 1.00 10.28 H new ATOM 0 HG2 GLU A 18 12.795 -1.369 -9.204 1.00 12.65 H new ATOM 0 HG3 GLU A 18 13.171 -1.468 -7.495 1.00 12.65 H new ATOM 302 N PRO A 19 11.858 -1.341 -4.846 1.00 7.24 N ATOM 303 CA PRO A 19 11.900 -0.200 -3.894 1.00 7.07 C ATOM 304 C PRO A 19 11.627 1.087 -4.587 1.00 6.65 C ATOM 305 O PRO A 19 11.264 2.111 -3.936 1.00 6.37 O ATOM 306 CB PRO A 19 13.353 -0.239 -3.308 1.00 7.61 C ATOM 307 CG PRO A 19 14.122 -1.190 -4.254 1.00 8.16 C ATOM 308 CD PRO A 19 13.087 -2.113 -4.859 1.00 7.49 C ATOM 0 HA PRO A 19 11.140 -0.278 -3.116 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.802 0.754 -3.292 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.358 -0.608 -2.282 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.644 -0.629 -5.029 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.876 -1.756 -3.708 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.361 -2.406 -5.873 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.986 -3.030 -4.279 1.00 7.49 H new ATOM 316 N SER A 20 11.675 1.087 -5.930 1.00 6.80 N ATOM 317 CA SER A 20 11.353 2.153 -6.857 1.00 6.28 C ATOM 318 C SER A 20 9.910 2.122 -7.346 1.00 8.45 C ATOM 319 O SER A 20 9.563 2.872 -8.274 1.00 7.26 O ATOM 320 CB SER A 20 12.317 2.294 -8.099 1.00 8.57 C ATOM 321 OG SER A 20 13.721 2.361 -7.715 1.00 11.13 O ATOM 0 H SER A 20 11.972 0.249 -6.430 1.00 6.80 H new ATOM 0 HA SER A 20 11.504 3.037 -6.237 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.167 1.447 -8.768 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.054 3.192 -8.658 1.00 8.57 H new ATOM 0 HG SER A 20 14.276 2.446 -8.518 1.00 11.13 H new ATOM 327 N ASP A 21 8.943 1.232 -6.712 1.00 7.50 N ATOM 328 CA ASP A 21 7.560 1.319 -7.048 1.00 7.70 C ATOM 329 C ASP A 21 6.930 2.420 -6.277 1.00 7.08 C ATOM 330 O ASP A 21 7.161 2.583 -5.096 1.00 8.11 O ATOM 331 CB ASP A 21 6.775 -0.032 -6.797 1.00 11.00 C ATOM 332 CG ASP A 21 6.640 -0.854 -8.068 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.394 -0.280 -9.157 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.727 -2.122 -7.963 1.00 14.36 O ATOM 0 H ASP A 21 9.176 0.521 -6.019 1.00 7.50 H new ATOM 0 HA ASP A 21 7.502 1.522 -8.117 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.295 -0.618 -6.039 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.784 0.192 -6.403 1.00 11.00 H new ATOM 339 N THR A 22 6.073 3.211 -6.933 1.00 5.37 N ATOM 340 CA THR A 22 5.188 4.144 -6.272 1.00 6.01 C ATOM 341 C THR A 22 4.044 3.494 -5.491 1.00 8.01 C ATOM 342 O THR A 22 3.626 2.382 -5.763 1.00 8.11 O ATOM 343 CB THR A 22 4.626 5.185 -7.218 1.00 8.92 C ATOM 344 OG1 THR A 22 4.170 4.494 -8.386 1.00 10.22 O ATOM 345 CG2 THR A 22 5.689 6.162 -7.603 1.00 9.65 C ATOM 0 H THR A 22 5.983 3.212 -7.949 1.00 5.37 H new ATOM 0 HA THR A 22 5.835 4.633 -5.543 1.00 6.01 H new ATOM 0 HB THR A 22 3.814 5.734 -6.741 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.797 5.139 -9.023 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.272 6.905 -8.283 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.067 6.660 -6.710 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.505 5.635 -8.097 1.00 9.65 H new ATOM 353 N ILE A 23 3.548 4.215 -4.485 1.00 8.32 N ATOM 354 CA ILE A 23 2.322 3.901 -3.747 1.00 9.92 C ATOM 355 C ILE A 23 1.177 3.756 -4.769 1.00 10.01 C ATOM 356 O ILE A 23 0.364 2.814 -4.761 1.00 8.71 O ATOM 357 CB ILE A 23 2.062 4.895 -2.583 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.168 4.964 -1.550 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.724 4.492 -1.928 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.509 3.681 -0.789 1.00 12.30 C ATOM 0 H ILE A 23 4.004 5.063 -4.149 1.00 8.32 H new ATOM 0 HA ILE A 23 2.414 2.949 -3.225 1.00 9.92 H new ATOM 0 HB ILE A 23 2.026 5.901 -3.002 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.073 5.309 -2.050 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.898 5.726 -0.819 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.505 5.169 -1.102 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.075 4.550 -2.667 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.796 3.472 -1.551 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.317 3.880 -0.085 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.630 3.336 -0.245 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.824 2.912 -1.495 1.00 12.30 H new ATOM 372 N GLU A 24 1.111 4.650 -5.804 1.00 9.54 N ATOM 373 CA GLU A 24 0.086 4.581 -6.855 1.00 11.81 C ATOM 374 C GLU A 24 0.060 3.205 -7.596 1.00 11.14 C ATOM 375 O GLU A 24 -0.941 2.525 -7.783 1.00 10.62 O ATOM 376 CB GLU A 24 0.359 5.721 -7.871 1.00 19.24 C ATOM 377 CG GLU A 24 -0.766 6.016 -8.845 1.00 27.76 C ATOM 378 CD GLU A 24 -0.421 7.046 -9.864 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.613 7.721 -9.845 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.204 7.132 -10.882 1.00 34.80 O ATOM 0 H GLU A 24 1.766 5.424 -5.918 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.890 4.693 -6.383 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.583 6.632 -7.316 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.252 5.468 -8.442 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.045 5.093 -9.354 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.641 6.349 -8.286 1.00 27.76 H new ATOM 387 N ASN A 25 1.255 2.679 -7.943 1.00 9.43 N ATOM 388 CA ASN A 25 1.595 1.295 -8.481 1.00 10.96 C ATOM 389 C ASN A 25 1.237 0.181 -7.522 1.00 9.68 C ATOM 390 O ASN A 25 0.573 -0.721 -7.958 1.00 9.33 O ATOM 391 CB ASN A 25 3.124 1.216 -8.791 1.00 16.78 C ATOM 392 CG ASN A 25 3.444 1.894 -10.113 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.751 2.782 -10.581 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.628 1.523 -10.638 1.00 24.70 N ATOM 0 H ASN A 25 2.100 3.244 -7.855 1.00 9.43 H new ATOM 0 HA ASN A 25 1.001 1.156 -9.384 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.687 1.691 -7.988 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.439 0.173 -8.827 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.987 1.992 -11.469 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.166 0.773 -10.204 1.00 24.70 H new ATOM 401 N VAL A 26 1.530 0.230 -6.223 1.00 6.52 N ATOM 402 CA VAL A 26 1.172 -0.764 -5.206 1.00 5.53 C ATOM 403 C VAL A 26 -0.360 -0.926 -5.013 1.00 4.42 C ATOM 404 O VAL A 26 -0.887 -2.029 -4.969 1.00 3.40 O ATOM 405 CB VAL A 26 1.834 -0.490 -3.866 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.431 -1.486 -2.796 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.327 -0.754 -4.103 1.00 8.12 C ATOM 0 H VAL A 26 2.055 1.010 -5.827 1.00 6.52 H new ATOM 0 HA VAL A 26 1.556 -1.706 -5.597 1.00 5.53 H new ATOM 0 HB VAL A 26 1.564 0.514 -3.537 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.935 -1.240 -1.861 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.352 -1.445 -2.648 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.716 -2.491 -3.108 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.879 -0.578 -3.180 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.468 -1.788 -4.419 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.696 -0.084 -4.880 1.00 8.12 H new ATOM 417 N LYS A 27 -1.074 0.193 -4.994 1.00 2.64 N ATOM 418 CA LYS A 27 -2.493 0.286 -4.920 1.00 4.14 C ATOM 419 C LYS A 27 -3.118 -0.457 -6.066 1.00 5.58 C ATOM 420 O LYS A 27 -4.002 -1.276 -5.868 1.00 4.11 O ATOM 421 CB LYS A 27 -3.020 1.776 -4.769 1.00 3.97 C ATOM 422 CG LYS A 27 -2.603 2.399 -3.413 1.00 7.45 C ATOM 423 CD LYS A 27 -3.383 3.752 -3.296 1.00 9.02 C ATOM 424 CE LYS A 27 -3.110 4.513 -1.981 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.053 5.620 -1.822 1.00 15.47 N ATOM 0 H LYS A 27 -0.629 1.110 -5.033 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.811 -0.199 -3.997 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.629 2.384 -5.584 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.106 1.788 -4.856 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.851 1.734 -2.586 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.526 2.566 -3.376 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.114 4.390 -4.138 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.452 3.553 -3.375 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.196 3.831 -1.135 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.089 4.895 -1.981 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.527 6.509 -1.700 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.655 5.687 -2.667 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.648 5.452 -0.986 1.00 15.47 H new ATOM 439 N ALA A 28 -2.592 -0.309 -7.275 1.00 6.61 N ATOM 440 CA ALA A 28 -3.004 -1.132 -8.424 1.00 7.74 C ATOM 441 C ALA A 28 -2.626 -2.655 -8.353 1.00 9.17 C ATOM 442 O ALA A 28 -3.319 -3.543 -8.904 1.00 11.45 O ATOM 443 CB ALA A 28 -2.568 -0.414 -9.754 1.00 7.68 C ATOM 0 H ALA A 28 -1.871 0.378 -7.495 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.092 -1.195 -8.397 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.870 -1.018 -10.609 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -3.046 0.564 -9.813 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.485 -0.289 -9.762 1.00 7.68 H new ATOM 449 N LYS A 29 -1.508 -2.945 -7.657 1.00 8.96 N ATOM 450 CA LYS A 29 -1.106 -4.318 -7.331 1.00 7.90 C ATOM 451 C LYS A 29 -2.040 -5.009 -6.334 1.00 6.92 C ATOM 452 O LYS A 29 -2.312 -6.178 -6.537 1.00 6.87 O ATOM 453 CB LYS A 29 0.339 -4.509 -6.920 1.00 10.28 C ATOM 454 CG LYS A 29 1.363 -4.133 -7.967 1.00 14.94 C ATOM 455 CD LYS A 29 2.785 -4.398 -7.400 1.00 19.69 C ATOM 456 CE LYS A 29 3.834 -3.691 -8.260 1.00 22.63 C ATOM 457 NZ LYS A 29 4.055 -4.405 -9.471 1.00 24.98 N ATOM 0 H LYS A 29 -0.865 -2.234 -7.309 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.203 -4.812 -8.298 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.526 -3.918 -6.024 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.487 -5.554 -6.649 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.205 -4.715 -8.875 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.256 -3.083 -8.239 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.847 -4.042 -6.372 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.983 -5.470 -7.379 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.504 -2.677 -8.485 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.769 -3.606 -7.706 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.770 -3.909 -10.041 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.391 -5.364 -9.252 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.165 -4.464 -10.007 1.00 24.98 H new ATOM 471 N ILE A 30 -2.565 -4.273 -5.384 1.00 4.57 N ATOM 472 CA ILE A 30 -3.556 -4.715 -4.473 1.00 5.58 C ATOM 473 C ILE A 30 -4.887 -4.834 -5.190 1.00 7.26 C ATOM 474 O ILE A 30 -5.659 -5.751 -4.862 1.00 9.46 O ATOM 475 CB ILE A 30 -3.645 -3.783 -3.317 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.379 -3.796 -2.553 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.830 -4.108 -2.418 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.231 -2.674 -1.570 1.00 2.00 C ATOM 0 H ILE A 30 -2.289 -3.303 -5.230 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.284 -5.697 -4.086 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.808 -2.779 -3.708 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.303 -4.743 -2.018 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.546 -3.759 -3.255 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.859 -3.404 -1.586 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.754 -4.030 -2.991 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.727 -5.122 -2.032 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.274 -2.764 -1.056 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.272 -1.721 -2.097 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.040 -2.720 -0.841 1.00 2.00 H new ATOM 490 N GLN A 31 -5.252 -3.956 -6.153 1.00 7.06 N ATOM 491 CA GLN A 31 -6.430 -3.982 -6.989 1.00 8.67 C ATOM 492 C GLN A 31 -6.363 -5.256 -7.881 1.00 10.90 C ATOM 493 O GLN A 31 -7.374 -5.953 -8.084 1.00 9.63 O ATOM 494 CB GLN A 31 -6.543 -2.736 -7.863 1.00 9.12 C ATOM 495 CG GLN A 31 -7.791 -2.627 -8.727 1.00 10.76 C ATOM 496 CD GLN A 31 -7.772 -1.539 -9.778 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.704 -1.125 -10.245 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.930 -1.001 -10.112 1.00 14.76 N ATOM 0 H GLN A 31 -4.665 -3.150 -6.367 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.313 -4.000 -6.350 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.497 -1.860 -7.216 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.671 -2.696 -8.516 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.950 -3.584 -9.225 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.648 -2.461 -8.075 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.795 -1.363 -9.711 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.960 -0.223 -10.771 1.00 14.76 H new ATOM 507 N ASP A 32 -5.175 -5.638 -8.386 1.00 10.93 N ATOM 508 CA ASP A 32 -4.918 -6.884 -9.132 1.00 14.01 C ATOM 509 C ASP A 32 -5.167 -8.102 -8.227 1.00 14.04 C ATOM 510 O ASP A 32 -5.778 -9.085 -8.641 1.00 13.39 O ATOM 511 CB ASP A 32 -3.486 -6.838 -9.631 1.00 18.01 C ATOM 512 CG ASP A 32 -3.153 -7.819 -10.718 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.016 -8.063 -11.668 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.062 -8.456 -10.702 1.00 26.29 O ATOM 0 H ASP A 32 -4.337 -5.066 -8.282 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.593 -6.976 -9.983 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.278 -5.832 -9.996 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.819 -7.015 -8.787 1.00 18.01 H new ATOM 519 N LYS A 33 -4.661 -8.099 -6.958 1.00 14.22 N ATOM 520 CA LYS A 33 -5.014 -9.170 -6.000 1.00 14.00 C ATOM 521 C LYS A 33 -6.452 -9.184 -5.478 1.00 12.37 C ATOM 522 O LYS A 33 -7.104 -10.189 -5.418 1.00 12.17 O ATOM 523 CB LYS A 33 -4.063 -9.000 -4.781 1.00 18.62 C ATOM 524 CG LYS A 33 -2.632 -9.441 -5.040 1.00 24.00 C ATOM 525 CD LYS A 33 -2.423 -11.006 -5.004 1.00 27.61 C ATOM 526 CE LYS A 33 -1.007 -11.396 -5.236 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.736 -12.868 -5.258 1.00 30.06 N ATOM 0 H LYS A 33 -4.028 -7.388 -6.591 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.911 -10.109 -6.544 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.060 -7.952 -4.481 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.461 -9.571 -3.942 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.318 -9.066 -6.014 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -1.981 -8.981 -4.296 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.749 -11.391 -4.038 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.054 -11.471 -5.762 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.683 -10.971 -6.186 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.392 -10.943 -4.458 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.277 -13.032 -5.426 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.008 -13.285 -4.345 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.289 -13.311 -6.019 1.00 30.06 H new ATOM 541 N GLU A 34 -6.996 -8.009 -5.034 1.00 10.11 N ATOM 542 CA GLU A 34 -8.167 -7.951 -4.111 1.00 10.07 C ATOM 543 C GLU A 34 -9.335 -7.216 -4.651 1.00 9.32 C ATOM 544 O GLU A 34 -10.431 -7.133 -4.043 1.00 11.61 O ATOM 545 CB GLU A 34 -7.706 -7.359 -2.711 1.00 14.77 C ATOM 546 CG GLU A 34 -6.644 -8.306 -2.035 1.00 18.75 C ATOM 547 CD GLU A 34 -7.138 -9.669 -1.703 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.260 -9.741 -1.113 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.512 -10.707 -2.091 1.00 21.95 O ATOM 0 H GLU A 34 -6.640 -7.092 -5.303 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.521 -8.974 -3.986 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.279 -6.366 -2.852 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.569 -7.245 -2.056 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.786 -8.399 -2.701 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.287 -7.832 -1.120 1.00 18.75 H new ATOM 556 N GLY A 35 -9.210 -6.562 -5.781 1.00 7.22 N ATOM 557 CA GLY A 35 -10.286 -5.824 -6.456 1.00 6.29 C ATOM 558 C GLY A 35 -10.665 -4.449 -5.890 1.00 6.93 C ATOM 559 O GLY A 35 -11.679 -3.856 -6.288 1.00 7.41 O ATOM 0 H GLY A 35 -8.326 -6.519 -6.287 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.000 -5.691 -7.499 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.179 -6.449 -6.448 1.00 6.29 H new ATOM 563 N ILE A 36 -9.895 -3.953 -4.913 1.00 5.86 N ATOM 564 CA ILE A 36 -10.132 -2.715 -4.183 1.00 6.07 C ATOM 565 C ILE A 36 -9.843 -1.468 -5.108 1.00 6.36 C ATOM 566 O ILE A 36 -8.718 -1.427 -5.684 1.00 6.18 O ATOM 567 CB ILE A 36 -9.411 -2.640 -2.877 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.797 -3.829 -1.957 1.00 8.52 C ATOM 569 CG2 ILE A 36 -9.846 -1.326 -2.193 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.840 -4.117 -0.808 1.00 9.49 C ATOM 0 H ILE A 36 -9.051 -4.432 -4.600 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.188 -2.702 -3.912 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.335 -2.677 -3.048 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.786 -3.636 -1.541 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.879 -4.726 -2.570 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.341 -1.231 -1.232 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.580 -0.480 -2.827 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -10.925 -1.337 -2.036 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.208 -4.966 -0.232 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.852 -4.349 -1.207 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -8.774 -3.242 -0.162 1.00 9.49 H new ATOM 582 N PRO A 37 -10.766 -0.503 -5.338 1.00 8.65 N ATOM 583 CA PRO A 37 -10.484 0.735 -5.960 1.00 9.18 C ATOM 584 C PRO A 37 -9.308 1.481 -5.381 1.00 9.85 C ATOM 585 O PRO A 37 -9.287 1.595 -4.153 1.00 8.51 O ATOM 586 CB PRO A 37 -11.909 1.496 -5.814 1.00 11.42 C ATOM 587 CG PRO A 37 -12.932 0.336 -5.826 1.00 9.27 C ATOM 588 CD PRO A 37 -12.187 -0.686 -5.022 1.00 8.33 C ATOM 0 HA PRO A 37 -10.147 0.635 -6.992 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.965 2.073 -4.891 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -12.080 2.192 -6.635 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.881 0.614 -5.368 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.155 -0.011 -6.835 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.369 -0.550 -3.956 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.515 -1.694 -5.275 1.00 8.33 H new ATOM 596 N PRO A 38 -8.383 2.020 -6.153 1.00 8.71 N ATOM 597 CA PRO A 38 -7.229 2.662 -5.537 1.00 9.08 C ATOM 598 C PRO A 38 -7.553 3.828 -4.614 1.00 9.28 C ATOM 599 O PRO A 38 -6.956 3.922 -3.574 1.00 6.50 O ATOM 600 CB PRO A 38 -6.301 3.069 -6.723 1.00 10.31 C ATOM 601 CG PRO A 38 -6.682 2.017 -7.841 1.00 10.81 C ATOM 602 CD PRO A 38 -8.178 1.728 -7.539 1.00 12.00 C ATOM 0 HA PRO A 38 -6.743 1.966 -4.853 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.487 4.092 -7.050 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.247 3.008 -6.452 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.542 2.422 -8.843 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -6.073 1.115 -7.773 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.825 2.344 -8.164 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.422 0.688 -7.755 1.00 12.00 H new ATOM 610 N ASP A 39 -8.505 4.715 -4.989 1.00 11.20 N ATOM 611 CA ASP A 39 -8.973 5.835 -4.197 1.00 14.96 C ATOM 612 C ASP A 39 -9.580 5.439 -2.865 1.00 13.99 C ATOM 613 O ASP A 39 -9.551 6.259 -1.958 1.00 13.75 O ATOM 614 CB ASP A 39 -9.971 6.793 -4.978 1.00 24.16 C ATOM 615 CG ASP A 39 -9.264 7.311 -6.204 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.420 8.228 -6.034 1.00 34.22 O ATOM 617 OD2 ASP A 39 -9.431 6.885 -7.371 1.00 35.55 O ATOM 0 H ASP A 39 -8.976 4.651 -5.892 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.060 6.393 -3.990 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.874 6.252 -5.260 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.281 7.621 -4.340 1.00 24.16 H new ATOM 622 N GLN A 40 -9.994 4.184 -2.672 1.00 11.60 N ATOM 623 CA GLN A 40 -10.486 3.767 -1.391 1.00 10.76 C ATOM 624 C GLN A 40 -9.449 3.061 -0.537 1.00 8.01 C ATOM 625 O GLN A 40 -9.719 2.508 0.486 1.00 8.96 O ATOM 626 CB GLN A 40 -11.771 2.963 -1.581 1.00 11.14 C ATOM 627 CG GLN A 40 -12.919 3.751 -2.325 1.00 14.85 C ATOM 628 CD GLN A 40 -14.066 2.750 -2.597 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.357 1.875 -1.818 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.822 3.052 -3.643 1.00 18.16 N ATOM 0 H GLN A 40 -9.992 3.458 -3.389 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.722 4.660 -0.812 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.541 2.059 -2.144 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.136 2.646 -0.604 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.272 4.582 -1.715 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.550 4.175 -3.259 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.540 3.799 -4.277 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.686 2.537 -3.813 1.00 18.16 H new ATOM 639 N GLN A 41 -8.190 3.048 -0.996 1.00 6.52 N ATOM 640 CA GLN A 41 -7.041 2.450 -0.256 1.00 3.87 C ATOM 641 C GLN A 41 -6.265 3.513 0.495 1.00 4.79 C ATOM 642 O GLN A 41 -5.729 4.441 -0.077 1.00 6.34 O ATOM 643 CB GLN A 41 -6.134 1.661 -1.196 1.00 4.20 C ATOM 644 CG GLN A 41 -6.839 0.436 -1.865 1.00 3.20 C ATOM 645 CD GLN A 41 -5.822 -0.259 -2.735 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.744 -0.521 -2.235 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.247 -0.665 -4.027 1.00 7.13 N ATOM 0 H GLN A 41 -7.926 3.451 -1.895 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.442 1.752 0.479 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.765 2.327 -1.976 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.265 1.310 -0.639 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.223 -0.246 -1.106 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.692 0.763 -2.460 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.171 -0.399 -4.367 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.628 -1.223 -4.616 1.00 7.13 H new ATOM 656 N ARG A 42 -6.109 3.397 1.832 1.00 5.73 N ATOM 657 CA ARG A 42 -5.228 4.213 2.533 1.00 6.97 C ATOM 658 C ARG A 42 -4.194 3.239 3.000 1.00 7.15 C ATOM 659 O ARG A 42 -4.490 2.405 3.828 1.00 7.33 O ATOM 660 CB ARG A 42 -5.970 4.920 3.697 1.00 13.23 C ATOM 661 CG ARG A 42 -4.972 5.667 4.609 1.00 21.27 C ATOM 662 CD ARG A 42 -5.616 6.570 5.590 1.00 26.14 C ATOM 663 NE ARG A 42 -6.114 7.835 4.931 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.058 8.642 5.357 1.00 34.32 C ATOM 665 NH1 ARG A 42 -7.767 8.431 6.420 1.00 35.30 N ATOM 666 NH2 ARG A 42 -7.358 9.753 4.689 1.00 36.39 N ATOM 0 H ARG A 42 -6.611 2.722 2.409 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.791 5.026 1.953 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.700 5.623 3.295 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.524 4.185 4.281 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.367 4.936 5.145 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -4.291 6.248 3.987 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.449 6.055 6.069 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -4.904 6.823 6.376 1.00 26.14 H new ATOM 0 HE ARG A 42 -5.664 8.092 4.052 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.606 7.595 6.983 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.486 9.100 6.695 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.852 9.987 3.835 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -8.094 10.371 5.031 1.00 36.39 H new ATOM 680 N LEU A 43 -2.927 3.342 2.543 1.00 4.65 N ATOM 681 CA LEU A 43 -1.848 2.646 3.131 1.00 3.51 C ATOM 682 C LEU A 43 -1.298 3.403 4.313 1.00 5.56 C ATOM 683 O LEU A 43 -1.048 4.612 4.249 1.00 4.19 O ATOM 684 CB LEU A 43 -0.729 2.341 2.173 1.00 3.74 C ATOM 685 CG LEU A 43 -1.201 1.329 1.110 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.117 1.111 0.013 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.804 0.023 1.599 1.00 6.41 C ATOM 0 H LEU A 43 -2.661 3.924 1.749 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.263 1.692 3.455 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.394 3.259 1.689 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.125 1.937 2.716 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.068 1.821 0.670 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.481 0.392 -0.721 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.096 2.059 -0.482 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.795 0.729 0.473 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.090 -0.589 0.743 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.070 -0.514 2.200 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.685 0.234 2.205 1.00 6.41 H new ATOM 699 N ILE A 44 -1.034 2.682 5.427 1.00 4.58 N ATOM 700 CA ILE A 44 -0.495 3.197 6.639 1.00 5.55 C ATOM 701 C ILE A 44 0.858 2.509 6.917 1.00 5.46 C ATOM 702 O ILE A 44 1.006 1.304 6.840 1.00 6.04 O ATOM 703 CB ILE A 44 -1.420 2.938 7.847 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.813 3.640 7.636 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.780 3.409 9.150 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.932 5.198 7.630 1.00 13.90 C ATOM 0 H ILE A 44 -1.211 1.679 5.474 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.383 4.274 6.516 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.576 1.862 7.920 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -3.209 3.285 6.685 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.479 3.271 8.416 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.458 3.212 9.980 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.156 2.873 9.310 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.580 4.479 9.091 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.972 5.483 7.471 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.590 5.593 8.587 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.317 5.607 6.828 1.00 13.90 H new ATOM 718 N PHE A 45 1.996 3.290 7.105 1.00 6.75 N ATOM 719 CA PHE A 45 3.290 2.774 7.536 1.00 4.70 C ATOM 720 C PHE A 45 4.025 3.665 8.541 1.00 6.34 C ATOM 721 O PHE A 45 4.148 4.856 8.265 1.00 5.45 O ATOM 722 CB PHE A 45 4.141 2.483 6.339 1.00 5.51 C ATOM 723 CG PHE A 45 5.439 1.781 6.640 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.402 0.361 6.960 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.685 2.370 6.533 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.606 -0.366 7.167 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.797 1.700 6.869 1.00 6.64 C ATOM 728 CZ PHE A 45 7.800 0.315 7.188 1.00 6.84 C ATOM 0 H PHE A 45 2.000 4.298 6.950 1.00 6.75 H new ATOM 0 HA PHE A 45 3.090 1.852 8.082 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.567 1.871 5.643 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.362 3.422 5.831 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.451 -0.145 7.041 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.764 3.385 6.173 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.583 -1.437 7.306 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.733 2.238 6.899 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.720 -0.191 7.441 1.00 6.84 H new ATOM 738 N ALA A 46 4.378 3.178 9.745 1.00 6.53 N ATOM 739 CA ALA A 46 4.895 3.914 10.877 1.00 7.15 C ATOM 740 C ALA A 46 4.087 5.160 11.255 1.00 9.00 C ATOM 741 O ALA A 46 4.565 6.296 11.308 1.00 11.15 O ATOM 742 CB ALA A 46 6.438 4.241 10.780 1.00 8.99 C ATOM 0 H ALA A 46 4.297 2.182 9.951 1.00 6.53 H new ATOM 0 HA ALA A 46 4.769 3.210 11.700 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.749 4.794 11.666 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.004 3.311 10.715 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.627 4.843 9.891 1.00 8.99 H new ATOM 748 N GLY A 47 2.754 4.964 11.424 1.00 9.35 N ATOM 749 CA GLY A 47 1.781 5.961 11.826 1.00 11.68 C ATOM 750 C GLY A 47 1.354 6.936 10.804 1.00 11.14 C ATOM 751 O GLY A 47 0.614 7.913 11.097 1.00 13.93 O ATOM 0 H GLY A 47 2.327 4.051 11.270 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.894 5.441 12.188 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.193 6.514 12.670 1.00 11.68 H new ATOM 755 N LYS A 48 1.799 6.777 9.535 1.00 10.47 N ATOM 756 CA LYS A 48 1.582 7.776 8.544 1.00 8.82 C ATOM 757 C LYS A 48 0.865 7.285 7.280 1.00 7.68 C ATOM 758 O LYS A 48 1.271 6.361 6.563 1.00 6.47 O ATOM 759 CB LYS A 48 2.875 8.434 8.058 1.00 9.74 C ATOM 760 CG LYS A 48 2.745 9.628 7.086 1.00 14.14 C ATOM 761 CD LYS A 48 4.062 10.450 6.927 1.00 16.32 C ATOM 762 CE LYS A 48 3.852 11.511 5.823 1.00 20.04 C ATOM 763 NZ LYS A 48 4.950 12.494 5.602 1.00 23.92 N ATOM 0 H LYS A 48 2.307 5.956 9.205 1.00 10.47 H new ATOM 0 HA LYS A 48 0.948 8.484 9.077 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.430 8.771 8.933 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.480 7.669 7.572 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.437 9.258 6.108 1.00 14.14 H new ATOM 0 HG3 LYS A 48 1.954 10.289 7.440 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.323 10.931 7.869 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.890 9.791 6.665 1.00 16.32 H new ATOM 0 HE2 LYS A 48 3.673 10.989 4.883 1.00 20.04 H new ATOM 0 HE3 LYS A 48 2.944 12.067 6.057 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 4.683 13.147 4.837 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 5.114 13.033 6.476 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 5.820 11.989 5.338 1.00 23.92 H new ATOM 777 N GLN A 49 -0.296 7.857 6.924 1.00 8.89 N ATOM 778 CA GLN A 49 -0.961 7.729 5.598 1.00 7.18 C ATOM 779 C GLN A 49 -0.079 8.109 4.423 1.00 8.23 C ATOM 780 O GLN A 49 0.476 9.232 4.273 1.00 9.70 O ATOM 781 CB GLN A 49 -2.383 8.357 5.532 1.00 11.67 C ATOM 782 CG GLN A 49 -2.420 9.915 5.559 1.00 15.82 C ATOM 783 CD GLN A 49 -3.906 10.200 5.592 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.426 10.550 4.527 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.559 10.129 6.790 1.00 20.67 N ATOM 0 H GLN A 49 -0.825 8.445 7.568 1.00 8.89 H new ATOM 0 HA GLN A 49 -1.126 6.657 5.491 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.873 8.013 4.621 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.969 7.981 6.371 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.909 10.319 6.433 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.942 10.349 4.681 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.058 9.830 7.627 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.547 10.375 6.848 1.00 20.67 H new ATOM 794 N LEU A 50 0.088 7.188 3.463 1.00 6.51 N ATOM 795 CA LEU A 50 0.980 7.411 2.353 1.00 7.41 C ATOM 796 C LEU A 50 0.337 8.039 1.121 1.00 8.27 C ATOM 797 O LEU A 50 -0.892 8.183 1.117 1.00 8.34 O ATOM 798 CB LEU A 50 1.689 6.043 1.944 1.00 7.13 C ATOM 799 CG LEU A 50 2.180 5.171 3.201 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.748 3.800 2.805 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.339 5.855 3.975 1.00 9.11 C ATOM 0 H LEU A 50 -0.390 6.287 3.447 1.00 6.51 H new ATOM 0 HA LEU A 50 1.705 8.142 2.711 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.996 5.448 1.349 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.547 6.264 1.309 1.00 7.13 H new ATOM 0 HG LEU A 50 1.278 5.070 3.804 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.061 3.263 3.701 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.981 3.225 2.286 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.606 3.938 2.147 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.636 5.227 4.815 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.190 5.994 3.308 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.006 6.824 4.346 1.00 9.11 H new ATOM 813 N GLU A 51 1.109 8.368 0.118 1.00 9.43 N ATOM 814 CA GLU A 51 0.712 9.219 -0.983 1.00 11.90 C ATOM 815 C GLU A 51 1.204 8.662 -2.240 1.00 11.49 C ATOM 816 O GLU A 51 2.183 7.937 -2.239 1.00 9.88 O ATOM 817 CB GLU A 51 1.299 10.651 -0.850 1.00 16.56 C ATOM 818 CG GLU A 51 0.995 11.503 0.406 1.00 26.06 C ATOM 819 CD GLU A 51 -0.501 11.780 0.599 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.268 11.667 -0.427 1.00 32.13 O ATOM 821 OE2 GLU A 51 -0.854 12.216 1.735 1.00 33.44 O ATOM 0 H GLU A 51 2.071 8.039 0.039 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.377 9.271 -0.967 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.383 10.565 -0.927 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.962 11.220 -1.716 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.380 10.990 1.287 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.527 12.451 0.332 1.00 26.06 H new ATOM 828 N ASP A 52 0.506 9.003 -3.341 1.00 12.71 N ATOM 829 CA ASP A 52 0.607 8.306 -4.594 1.00 16.56 C ATOM 830 C ASP A 52 1.992 8.350 -5.302 1.00 15.83 C ATOM 831 O ASP A 52 2.513 7.315 -5.618 1.00 17.21 O ATOM 832 CB ASP A 52 -0.417 8.896 -5.581 1.00 21.05 C ATOM 833 CG ASP A 52 -1.856 8.725 -5.179 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.253 9.564 -4.314 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.573 7.755 -5.590 1.00 25.82 O ATOM 0 H ASP A 52 -0.148 9.785 -3.363 1.00 12.71 H new ATOM 0 HA ASP A 52 0.427 7.263 -4.333 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.213 9.960 -5.701 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.270 8.431 -6.556 1.00 21.05 H new ATOM 840 N GLY A 53 2.586 9.546 -5.388 1.00 15.00 N ATOM 841 CA GLY A 53 3.679 9.869 -6.311 1.00 11.77 C ATOM 842 C GLY A 53 5.032 9.597 -5.675 1.00 11.10 C ATOM 843 O GLY A 53 6.074 9.737 -6.379 1.00 11.25 O ATOM 0 H GLY A 53 2.313 10.335 -4.803 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.577 9.278 -7.221 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.615 10.917 -6.602 1.00 11.77 H new ATOM 847 N ARG A 54 5.017 9.199 -4.421 1.00 8.53 N ATOM 848 CA ARG A 54 6.130 8.833 -3.660 1.00 9.05 C ATOM 849 C ARG A 54 6.395 7.334 -3.626 1.00 8.96 C ATOM 850 O ARG A 54 5.529 6.438 -3.723 1.00 11.60 O ATOM 851 CB ARG A 54 5.912 9.275 -2.225 1.00 7.97 C ATOM 852 CG ARG A 54 5.500 10.757 -2.073 1.00 9.62 C ATOM 853 CD ARG A 54 6.614 11.720 -2.470 1.00 12.20 C ATOM 854 NE ARG A 54 6.062 13.083 -2.065 1.00 18.23 N ATOM 855 CZ ARG A 54 6.737 14.041 -1.440 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.087 14.095 -1.454 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.000 15.084 -1.057 1.00 23.38 N ATOM 0 H ARG A 54 4.147 9.127 -3.893 1.00 8.53 H new ATOM 0 HA ARG A 54 6.986 9.315 -4.133 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.141 8.648 -1.777 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.829 9.105 -1.661 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.621 10.951 -2.688 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.213 10.946 -1.039 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.545 11.493 -1.951 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.825 11.673 -3.538 1.00 12.20 H new ATOM 0 HE ARG A 54 5.087 13.276 -2.295 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.621 13.385 -1.956 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.572 14.846 -0.963 1.00 25.50 H new ATOM 0 HH21 ARG A 54 4.999 15.100 -1.251 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.437 15.866 -0.570 1.00 23.38 H new ATOM 871 N THR A 55 7.661 6.939 -3.656 1.00 9.05 N ATOM 872 CA THR A 55 8.077 5.482 -3.702 1.00 9.03 C ATOM 873 C THR A 55 8.257 4.808 -2.331 1.00 8.15 C ATOM 874 O THR A 55 8.426 5.404 -1.248 1.00 5.91 O ATOM 875 CB THR A 55 9.310 5.162 -4.520 1.00 11.15 C ATOM 876 OG1 THR A 55 10.539 5.796 -4.024 1.00 11.95 O ATOM 877 CG2 THR A 55 9.154 5.802 -5.919 1.00 11.71 C ATOM 0 H THR A 55 8.447 7.589 -3.650 1.00 9.05 H new ATOM 0 HA THR A 55 7.205 5.068 -4.208 1.00 9.03 H new ATOM 0 HB THR A 55 9.391 4.075 -4.492 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.455 6.770 -4.091 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.035 5.580 -6.521 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.269 5.396 -6.408 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.048 6.882 -5.815 1.00 11.71 H new ATOM 885 N LEU A 56 8.199 3.416 -2.354 1.00 6.91 N ATOM 886 CA LEU A 56 8.643 2.588 -1.261 1.00 8.29 C ATOM 887 C LEU A 56 10.033 2.972 -0.575 1.00 8.05 C ATOM 888 O LEU A 56 10.049 3.135 0.655 1.00 10.17 O ATOM 889 CB LEU A 56 8.629 1.150 -1.706 1.00 6.60 C ATOM 890 CG LEU A 56 7.268 0.665 -2.182 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.395 -0.839 -2.276 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.065 1.030 -1.281 1.00 8.64 C ATOM 0 H LEU A 56 7.838 2.887 -3.147 1.00 6.91 H new ATOM 0 HA LEU A 56 7.930 2.769 -0.456 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.352 1.022 -2.512 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.959 0.521 -0.879 1.00 6.60 H new ATOM 0 HG LEU A 56 7.041 1.163 -3.125 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.450 -1.264 -2.614 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.182 -1.094 -2.986 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.645 -1.245 -1.296 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.149 0.633 -1.719 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.209 0.600 -0.290 1.00 8.64 H new ATOM 0 HD23 LEU A 56 5.988 2.114 -1.199 1.00 8.64 H new ATOM 904 N SER A 57 11.086 3.266 -1.337 1.00 8.92 N ATOM 905 CA SER A 57 12.340 3.819 -0.845 1.00 9.00 C ATOM 906 C SER A 57 12.248 5.226 -0.170 1.00 9.44 C ATOM 907 O SER A 57 12.899 5.448 0.823 1.00 10.91 O ATOM 908 CB SER A 57 13.499 3.826 -1.845 1.00 10.32 C ATOM 909 OG SER A 57 13.067 4.524 -3.043 1.00 13.59 O ATOM 0 H SER A 57 11.086 3.120 -2.346 1.00 8.92 H new ATOM 0 HA SER A 57 12.566 3.089 -0.067 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.370 4.318 -1.413 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.797 2.806 -2.087 1.00 10.32 H new ATOM 0 HG SER A 57 12.152 4.852 -2.919 1.00 13.59 H new ATOM 915 N ASP A 58 11.361 6.154 -0.645 1.00 9.11 N ATOM 916 CA ASP A 58 11.100 7.452 -0.096 1.00 7.91 C ATOM 917 C ASP A 58 10.672 7.357 1.350 1.00 9.12 C ATOM 918 O ASP A 58 11.134 8.179 2.142 1.00 8.61 O ATOM 919 CB ASP A 58 10.087 8.256 -0.998 1.00 8.41 C ATOM 920 CG ASP A 58 10.629 8.529 -2.386 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.717 9.178 -2.361 1.00 10.05 O ATOM 922 OD2 ASP A 58 10.051 8.201 -3.419 1.00 11.70 O ATOM 0 H ASP A 58 10.794 5.969 -1.472 1.00 9.11 H new ATOM 0 HA ASP A 58 12.028 8.024 -0.098 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.156 7.695 -1.080 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.848 9.202 -0.513 1.00 8.41 H new ATOM 927 N TYR A 59 9.834 6.338 1.654 1.00 7.97 N ATOM 928 CA TYR A 59 9.247 6.145 2.948 1.00 8.45 C ATOM 929 C TYR A 59 10.095 5.165 3.703 1.00 10.98 C ATOM 930 O TYR A 59 9.755 4.844 4.840 1.00 12.95 O ATOM 931 CB TYR A 59 7.813 5.603 2.974 1.00 7.94 C ATOM 932 CG TYR A 59 6.964 6.641 2.335 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.804 7.912 2.923 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.230 6.290 1.204 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.902 8.872 2.455 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.235 7.247 0.758 1.00 6.52 C ATOM 937 CZ TYR A 59 5.099 8.484 1.350 1.00 6.76 C ATOM 938 OH TYR A 59 4.051 9.315 0.877 1.00 7.63 O ATOM 0 H TYR A 59 9.559 5.628 0.975 1.00 7.97 H new ATOM 0 HA TYR A 59 9.202 7.143 3.385 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.744 4.658 2.435 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.488 5.410 3.997 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.411 8.158 3.782 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.393 5.356 0.687 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.821 9.850 2.907 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.583 6.983 -0.061 1.00 6.52 H new ATOM 0 HH TYR A 59 3.882 9.122 -0.069 1.00 7.63 H new ATOM 948 N ASN A 60 11.268 4.732 3.180 1.00 12.38 N ATOM 949 CA ASN A 60 12.165 3.800 3.823 1.00 13.94 C ATOM 950 C ASN A 60 11.591 2.419 4.021 1.00 14.16 C ATOM 951 O ASN A 60 11.790 1.776 5.040 1.00 14.26 O ATOM 952 CB ASN A 60 12.761 4.208 5.194 1.00 19.23 C ATOM 953 CG ASN A 60 13.418 5.601 4.989 1.00 22.65 C ATOM 954 OD1 ASN A 60 12.767 6.604 5.195 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.713 5.673 4.547 1.00 24.09 N ATOM 0 H ASN A 60 11.607 5.044 2.270 1.00 12.38 H new ATOM 0 HA ASN A 60 12.965 3.809 3.083 1.00 13.94 H new ATOM 0 HB2 ASN A 60 11.984 4.253 5.957 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.496 3.477 5.531 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.147 6.582 4.385 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.243 4.818 4.380 1.00 24.09 H new ATOM 962 N ILE A 61 10.725 1.972 3.123 1.00 11.08 N ATOM 963 CA ILE A 61 10.187 0.613 3.230 1.00 11.78 C ATOM 964 C ILE A 61 11.118 -0.490 2.864 1.00 13.74 C ATOM 965 O ILE A 61 11.651 -0.583 1.747 1.00 14.60 O ATOM 966 CB ILE A 61 8.804 0.526 2.506 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.615 1.260 3.242 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.410 -0.914 2.206 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.438 1.585 2.309 1.00 11.42 C ATOM 0 H ILE A 61 10.383 2.511 2.328 1.00 11.08 H new ATOM 0 HA ILE A 61 10.040 0.435 4.295 1.00 11.78 H new ATOM 0 HB ILE A 61 8.966 1.067 1.574 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.260 0.634 4.060 1.00 11.56 H new ATOM 0 HG13 ILE A 61 7.985 2.184 3.686 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.443 -0.929 1.703 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.162 -1.370 1.562 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.343 -1.475 3.138 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.654 2.088 2.874 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.780 2.236 1.505 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.044 0.661 1.885 1.00 11.42 H new ATOM 981 N GLN A 62 11.562 -1.384 3.761 1.00 13.97 N ATOM 982 CA GLN A 62 12.467 -2.403 3.392 1.00 15.52 C ATOM 983 C GLN A 62 11.778 -3.721 2.881 1.00 13.94 C ATOM 984 O GLN A 62 10.590 -3.997 2.954 1.00 12.15 O ATOM 985 CB GLN A 62 13.327 -2.924 4.562 1.00 19.53 C ATOM 986 CG GLN A 62 14.011 -1.750 5.337 1.00 26.38 C ATOM 987 CD GLN A 62 14.683 -2.232 6.630 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.028 -2.797 7.511 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.995 -2.031 6.843 1.00 32.71 N ATOM 0 H GLN A 62 11.288 -1.394 4.744 1.00 13.97 H new ATOM 0 HA GLN A 62 13.047 -1.898 2.619 1.00 15.52 H new ATOM 0 HB2 GLN A 62 12.703 -3.498 5.246 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.090 -3.603 4.180 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.755 -1.277 4.696 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.267 -0.991 5.576 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.562 -1.567 6.133 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.424 -2.343 7.714 1.00 32.71 H new ATOM 998 N LYS A 63 12.551 -4.643 2.306 1.00 11.73 N ATOM 999 CA LYS A 63 12.077 -5.954 1.792 1.00 11.97 C ATOM 1000 C LYS A 63 11.485 -6.711 2.958 1.00 10.41 C ATOM 1001 O LYS A 63 11.977 -6.670 4.099 1.00 9.59 O ATOM 1002 CB LYS A 63 13.179 -6.864 1.062 1.00 13.73 C ATOM 1003 CG LYS A 63 14.529 -7.032 1.846 1.00 16.98 C ATOM 1004 CD LYS A 63 15.354 -8.198 1.465 1.00 20.19 C ATOM 1005 CE LYS A 63 16.036 -8.036 0.082 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.978 -6.891 0.023 1.00 25.97 N ATOM 0 H LYS A 63 13.553 -4.507 2.175 1.00 11.73 H new ATOM 0 HA LYS A 63 11.351 -5.735 1.009 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.753 -7.852 0.886 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.395 -6.432 0.085 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.123 -6.129 1.706 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.303 -7.103 2.910 1.00 16.98 H new ATOM 0 HD2 LYS A 63 16.120 -8.357 2.224 1.00 20.19 H new ATOM 0 HD3 LYS A 63 14.728 -9.090 1.452 1.00 20.19 H new ATOM 0 HE2 LYS A 63 16.574 -8.953 -0.160 1.00 23.42 H new ATOM 0 HE3 LYS A 63 15.268 -7.906 -0.681 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.559 -6.963 -0.836 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.441 -6.000 0.004 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.595 -6.906 0.860 1.00 25.97 H new ATOM 1020 N GLU A 64 10.350 -7.447 2.656 1.00 10.04 N ATOM 1021 CA GLU A 64 9.596 -8.247 3.622 1.00 10.94 C ATOM 1022 C GLU A 64 8.943 -7.422 4.761 1.00 9.74 C ATOM 1023 O GLU A 64 8.387 -7.997 5.687 1.00 9.42 O ATOM 1024 CB GLU A 64 10.423 -9.463 4.232 1.00 18.31 C ATOM 1025 CG GLU A 64 11.097 -10.408 3.224 1.00 24.16 C ATOM 1026 CD GLU A 64 11.882 -11.573 3.874 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.854 -11.304 4.656 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.629 -12.761 3.534 1.00 32.61 O ATOM 0 H GLU A 64 9.955 -7.481 1.716 1.00 10.04 H new ATOM 0 HA GLU A 64 8.788 -8.662 3.019 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.194 -9.057 4.887 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.752 -10.053 4.857 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.334 -10.822 2.565 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.778 -9.829 2.600 1.00 24.16 H new ATOM 1035 N SER A 65 8.888 -6.083 4.640 1.00 6.85 N ATOM 1036 CA SER A 65 8.118 -5.157 5.477 1.00 6.90 C ATOM 1037 C SER A 65 6.655 -5.472 5.453 1.00 4.72 C ATOM 1038 O SER A 65 6.176 -6.081 4.488 1.00 3.91 O ATOM 1039 CB SER A 65 8.219 -3.642 5.076 1.00 7.28 C ATOM 1040 OG SER A 65 9.503 -3.146 5.176 1.00 10.56 O ATOM 0 H SER A 65 9.411 -5.595 3.913 1.00 6.85 H new ATOM 0 HA SER A 65 8.570 -5.300 6.458 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.865 -3.518 4.053 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.558 -3.057 5.715 1.00 7.28 H new ATOM 0 HG SER A 65 10.107 -3.690 4.629 1.00 10.56 H new ATOM 1046 N THR A 66 5.911 -5.158 6.536 1.00 4.48 N ATOM 1047 CA THR A 66 4.447 -5.358 6.568 1.00 3.80 C ATOM 1048 C THR A 66 3.839 -3.942 6.644 1.00 4.60 C ATOM 1049 O THR A 66 4.268 -3.169 7.491 1.00 5.33 O ATOM 1050 CB THR A 66 4.030 -6.202 7.812 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.735 -7.434 7.904 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.547 -6.535 7.727 1.00 3.40 C ATOM 0 H THR A 66 6.298 -4.767 7.395 1.00 4.48 H new ATOM 0 HA THR A 66 4.097 -5.902 5.691 1.00 3.80 H new ATOM 0 HB THR A 66 4.265 -5.598 8.688 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.438 -7.922 8.700 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.256 -7.125 8.596 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.968 -5.612 7.704 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.354 -7.107 6.819 1.00 3.40 H new ATOM 1060 N LEU A 67 2.990 -3.704 5.629 1.00 4.17 N ATOM 1061 CA LEU A 67 2.341 -2.472 5.373 1.00 3.85 C ATOM 1062 C LEU A 67 0.945 -2.638 5.811 1.00 3.80 C ATOM 1063 O LEU A 67 0.292 -3.637 5.561 1.00 5.54 O ATOM 1064 CB LEU A 67 2.334 -2.259 3.842 1.00 7.18 C ATOM 1065 CG LEU A 67 3.424 -1.410 3.283 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.771 -2.057 3.512 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.181 -1.160 1.805 1.00 11.66 C ATOM 0 H LEU A 67 2.747 -4.424 4.948 1.00 4.17 H new ATOM 0 HA LEU A 67 2.829 -1.638 5.878 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.382 -3.236 3.362 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.379 -1.814 3.564 1.00 7.18 H new ATOM 0 HG LEU A 67 3.424 -0.449 3.798 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.554 -1.423 3.097 1.00 8.12 H new ATOM 0 HD12 LEU A 67 4.936 -2.185 4.582 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.795 -3.031 3.022 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.982 -0.539 1.405 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.160 -2.112 1.274 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.227 -0.650 1.674 1.00 11.66 H new ATOM 1079 N HIS A 68 0.266 -1.708 6.571 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.144 -1.705 6.833 1.00 4.17 C ATOM 1081 C HIS A 68 -1.915 -1.080 5.705 1.00 5.32 C ATOM 1082 O HIS A 68 -1.507 -0.112 5.069 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.442 -1.003 8.145 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.763 -1.510 9.363 1.00 9.95 C ATOM 1085 ND1 HIS A 68 -1.270 -2.496 10.175 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.458 -1.179 9.885 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.379 -2.709 11.146 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.656 -1.907 11.026 1.00 16.30 N ATOM 0 H HIS A 68 0.746 -0.926 7.017 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.468 -2.743 6.915 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.184 0.050 8.029 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.518 -1.050 8.315 1.00 5.57 H new ATOM 0 HD2 HIS A 68 1.149 -0.463 9.466 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -0.493 -3.445 11.928 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.452 -1.841 11.660 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.108 -1.674 5.449 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.143 -1.189 4.557 1.00 3.97 C ATOM 1098 C LEU A 69 -5.513 -1.062 5.318 1.00 5.07 C ATOM 1099 O LEU A 69 -5.815 -1.908 6.139 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.366 -2.247 3.422 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.355 -1.917 2.356 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.368 -0.525 1.798 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.289 -2.824 1.125 1.00 9.96 C ATOM 0 H LEU A 69 -3.369 -2.553 5.895 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.831 -0.221 4.166 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.405 -2.433 2.943 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.675 -3.182 3.890 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.256 -2.064 2.952 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.142 -0.446 1.034 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.574 0.186 2.598 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.397 -0.301 1.355 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.043 -2.512 0.402 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.300 -2.752 0.672 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.477 -3.856 1.423 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.204 0.043 5.062 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.445 0.437 5.624 1.00 6.26 C ATOM 1117 C VAL A 70 -8.204 1.146 4.549 1.00 9.22 C ATOM 1118 O VAL A 70 -7.729 1.412 3.440 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.260 1.381 6.882 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.875 0.500 8.003 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -6.286 2.514 6.651 1.00 8.54 C ATOM 0 H VAL A 70 -5.860 0.732 4.393 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.982 -0.442 5.980 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.190 1.904 7.104 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.733 1.098 8.903 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.662 -0.234 8.176 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.946 -0.015 7.759 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.210 3.118 7.555 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.306 2.106 6.404 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -6.639 3.135 5.828 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.513 1.469 4.753 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.316 2.316 3.882 1.00 16.06 C ATOM 1133 C LEU A 71 -9.723 3.734 3.713 1.00 18.09 C ATOM 1134 O LEU A 71 -9.086 4.291 4.597 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.873 2.276 4.286 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.741 1.223 3.602 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -14.125 1.207 4.300 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -12.942 1.263 2.106 1.00 19.57 C ATOM 0 H LEU A 71 -10.036 1.126 5.559 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.272 1.894 2.878 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.939 2.122 5.363 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.302 3.256 4.077 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.152 0.314 3.721 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.763 0.460 3.827 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.998 0.960 5.354 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.589 2.189 4.211 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.586 0.438 1.803 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.407 2.208 1.827 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -11.977 1.172 1.607 1.00 19.57 H new