USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 464 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 49 MET CE :methyl -150:sc= -2.23 (180deg=-0.845) USER MOD Set 1.2: A 64 CYS SG : rot -29:sc= -2.7 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 174:sc= -0.254 (180deg=-0.313) USER MOD Single : A 34 ASN : amide:sc= -4.22 K(o=-4.2,f=-10!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.881 USER MOD Single : A 41 TYR OH : rot 180:sc= -0.607 USER MOD Single : A 45 THR OG1 : rot 180:sc=0.000421 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 50 GLN : amide:sc= -4.69! C(o=-4.7!,f=-6.4!) USER MOD Single : A 51 THR OG1 : rot 96:sc= 1.28 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN :FLIP amide:sc= 0.953 F(o=-1.2,f=0.95) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.73 K(o=-0.73,f=-14!) USER MOD Single : A 77 SER OG : rot 150:sc= 0.0908 USER MOD Single : A 78 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0402) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -3.171 3.713 -14.841 1.00 0.00 N ATOM 2 CA ASP A 25 -3.058 2.690 -13.768 1.00 0.00 C ATOM 3 C ASP A 25 -2.192 3.192 -12.617 1.00 0.00 C ATOM 4 O ASP A 25 -0.963 3.162 -12.692 1.00 0.00 O ATOM 5 CB ASP A 25 -2.454 1.417 -14.366 1.00 0.00 C ATOM 6 CG ASP A 25 -1.179 1.691 -15.139 1.00 0.00 C ATOM 7 OD1 ASP A 25 -1.227 2.483 -16.103 1.00 0.00 O ATOM 8 OD2 ASP A 25 -0.131 1.112 -14.780 1.00 0.00 O ATOM 0 HA ASP A 25 -4.050 2.482 -13.367 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.245 0.707 -13.566 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.183 0.948 -15.027 1.00 0.00 H new ATOM 15 N VAL A 26 -2.841 3.656 -11.554 1.00 0.00 N ATOM 16 CA VAL A 26 -2.132 4.166 -10.388 1.00 0.00 C ATOM 17 C VAL A 26 -1.327 3.064 -9.707 1.00 0.00 C ATOM 18 O VAL A 26 -1.891 2.102 -9.186 1.00 0.00 O ATOM 19 CB VAL A 26 -3.104 4.783 -9.365 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.338 5.526 -8.281 1.00 0.00 C ATOM 21 CG2 VAL A 26 -4.094 5.708 -10.056 1.00 0.00 C ATOM 0 H VAL A 26 -3.858 3.689 -11.477 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.453 4.940 -10.745 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.665 3.976 -8.894 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.041 5.955 -7.567 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.674 4.833 -7.764 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.748 6.323 -8.734 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.772 6.134 -9.316 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.553 6.511 -10.557 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.668 5.143 -10.791 1.00 0.00 H new ATOM 31 N MET A 27 -0.007 3.212 -9.716 1.00 0.00 N ATOM 32 CA MET A 27 0.877 2.229 -9.100 1.00 0.00 C ATOM 33 C MET A 27 1.072 2.530 -7.615 1.00 0.00 C ATOM 34 O MET A 27 1.145 3.692 -7.212 1.00 0.00 O ATOM 35 CB MET A 27 2.224 2.208 -9.825 1.00 0.00 C ATOM 36 CG MET A 27 2.521 0.881 -10.507 1.00 0.00 C ATOM 37 SD MET A 27 2.581 1.018 -12.304 1.00 0.00 S ATOM 38 CE MET A 27 2.335 -0.691 -12.781 1.00 0.00 C ATOM 0 H MET A 27 0.475 4.003 -10.143 1.00 0.00 H new ATOM 0 HA MET A 27 0.416 1.245 -9.187 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.240 3.003 -10.571 1.00 0.00 H new ATOM 0 HB3 MET A 27 3.017 2.426 -9.110 1.00 0.00 H new ATOM 0 HG2 MET A 27 3.474 0.496 -10.144 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.757 0.155 -10.228 1.00 0.00 H new ATOM 0 HE1 MET A 27 2.347 -0.771 -13.868 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.134 -1.304 -12.363 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.374 -1.040 -12.402 1.00 0.00 H new ATOM 48 N TRP A 28 1.137 1.478 -6.804 1.00 0.00 N ATOM 49 CA TRP A 28 1.300 1.635 -5.361 1.00 0.00 C ATOM 50 C TRP A 28 2.386 0.712 -4.808 1.00 0.00 C ATOM 51 O TRP A 28 3.084 0.034 -5.558 1.00 0.00 O ATOM 52 CB TRP A 28 -0.028 1.354 -4.656 1.00 0.00 C ATOM 53 CG TRP A 28 -1.049 2.430 -4.862 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.789 2.653 -5.986 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.441 3.431 -3.917 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.618 3.732 -5.798 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.422 4.227 -4.535 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.057 3.730 -2.606 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.024 5.304 -3.888 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -1.656 4.798 -1.965 1.00 0.00 C ATOM 61 CH2 TRP A 28 -2.630 5.573 -2.606 1.00 0.00 C ATOM 0 H TRP A 28 1.080 0.510 -7.120 1.00 0.00 H new ATOM 0 HA TRP A 28 1.609 2.663 -5.171 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.430 0.408 -5.018 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.154 1.235 -3.588 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.732 2.067 -6.891 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.273 4.104 -6.486 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.307 3.138 -2.104 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.774 5.905 -4.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.368 5.039 -0.952 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.080 6.400 -2.077 1.00 0.00 H new ATOM 72 N GLU A 29 2.514 0.702 -3.481 1.00 0.00 N ATOM 73 CA GLU A 29 3.497 -0.128 -2.788 1.00 0.00 C ATOM 74 C GLU A 29 3.002 -0.429 -1.375 1.00 0.00 C ATOM 75 O GLU A 29 2.165 0.299 -0.848 1.00 0.00 O ATOM 76 CB GLU A 29 4.856 0.582 -2.730 1.00 0.00 C ATOM 77 CG GLU A 29 5.948 -0.124 -3.517 1.00 0.00 C ATOM 78 CD GLU A 29 7.104 -0.574 -2.644 1.00 0.00 C ATOM 79 OE1 GLU A 29 6.884 -0.788 -1.433 1.00 0.00 O ATOM 80 OE2 GLU A 29 8.227 -0.713 -3.172 1.00 0.00 O ATOM 0 H GLU A 29 1.939 1.269 -2.858 1.00 0.00 H new ATOM 0 HA GLU A 29 3.622 -1.062 -3.336 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.743 1.596 -3.112 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.168 0.667 -1.689 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.522 -0.990 -4.023 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.322 0.546 -4.291 1.00 0.00 H new ATOM 87 N TYR A 30 3.507 -1.499 -0.763 1.00 0.00 N ATOM 88 CA TYR A 30 3.085 -1.862 0.587 1.00 0.00 C ATOM 89 C TYR A 30 4.227 -2.478 1.392 1.00 0.00 C ATOM 90 O TYR A 30 4.948 -3.350 0.907 1.00 0.00 O ATOM 91 CB TYR A 30 1.900 -2.832 0.532 1.00 0.00 C ATOM 92 CG TYR A 30 2.258 -4.212 0.027 1.00 0.00 C ATOM 93 CD1 TYR A 30 2.897 -5.132 0.851 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.954 -4.597 -1.272 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.223 -6.394 0.393 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.277 -5.858 -1.737 1.00 0.00 C ATOM 97 CZ TYR A 30 2.910 -6.752 -0.901 1.00 0.00 C ATOM 98 OH TYR A 30 3.234 -8.007 -1.362 1.00 0.00 O ATOM 0 H TYR A 30 4.201 -2.123 -1.175 1.00 0.00 H new ATOM 0 HA TYR A 30 2.778 -0.945 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.470 -2.922 1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.128 -2.410 -0.111 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.142 -4.855 1.866 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.457 -3.900 -1.930 1.00 0.00 H new ATOM 0 HE1 TYR A 30 3.720 -7.096 1.045 1.00 0.00 H new ATOM 0 HE2 TYR A 30 2.034 -6.141 -2.751 1.00 0.00 H new ATOM 0 HH TYR A 30 2.943 -8.099 -2.293 1.00 0.00 H new ATOM 108 N LYS A 31 4.370 -2.027 2.636 1.00 0.00 N ATOM 109 CA LYS A 31 5.402 -2.536 3.530 1.00 0.00 C ATOM 110 C LYS A 31 4.761 -3.151 4.770 1.00 0.00 C ATOM 111 O LYS A 31 3.995 -2.492 5.473 1.00 0.00 O ATOM 112 CB LYS A 31 6.371 -1.418 3.937 1.00 0.00 C ATOM 113 CG LYS A 31 7.402 -1.841 4.973 1.00 0.00 C ATOM 114 CD LYS A 31 7.925 -0.646 5.756 1.00 0.00 C ATOM 115 CE LYS A 31 8.880 0.194 4.922 1.00 0.00 C ATOM 116 NZ LYS A 31 8.263 1.481 4.499 1.00 0.00 N ATOM 0 H LYS A 31 3.779 -1.305 3.048 1.00 0.00 H new ATOM 0 HA LYS A 31 5.967 -3.304 3.001 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.890 -1.059 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.797 -0.579 4.331 1.00 0.00 H new ATOM 0 HG2 LYS A 31 6.956 -2.561 5.659 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.232 -2.345 4.478 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.088 -0.030 6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.435 -0.994 6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.783 0.396 5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.184 -0.370 4.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.976 2.067 4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.477 1.291 3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.904 1.985 5.335 1.00 0.00 H new ATOM 130 N TRP A 32 5.071 -4.416 5.031 1.00 0.00 N ATOM 131 CA TRP A 32 4.517 -5.114 6.185 1.00 0.00 C ATOM 132 C TRP A 32 4.842 -4.373 7.477 1.00 0.00 C ATOM 133 O TRP A 32 3.959 -4.115 8.296 1.00 0.00 O ATOM 134 CB TRP A 32 5.062 -6.541 6.255 1.00 0.00 C ATOM 135 CG TRP A 32 4.399 -7.482 5.297 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.003 -8.209 4.311 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.004 -7.802 5.234 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.070 -8.961 3.639 1.00 0.00 N ATOM 139 CE2 TRP A 32 2.835 -8.728 4.188 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.882 -7.396 5.961 1.00 0.00 C ATOM 141 CZ2 TRP A 32 1.591 -9.254 3.851 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.646 -7.918 5.626 1.00 0.00 C ATOM 143 CH2 TRP A 32 0.510 -8.840 4.581 1.00 0.00 C ATOM 0 H TRP A 32 5.702 -4.978 4.460 1.00 0.00 H new ATOM 0 HA TRP A 32 3.434 -5.150 6.069 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.133 -6.523 6.052 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.937 -6.920 7.269 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.060 -8.195 4.092 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.264 -9.590 2.860 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.978 -6.687 6.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 1.483 -9.963 3.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.229 -7.609 6.179 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -0.468 -9.233 4.346 1.00 0.00 H new ATOM 154 N GLU A 33 6.113 -4.035 7.652 1.00 0.00 N ATOM 155 CA GLU A 33 6.558 -3.324 8.845 1.00 0.00 C ATOM 156 C GLU A 33 6.408 -1.817 8.665 1.00 0.00 C ATOM 157 O GLU A 33 6.019 -1.344 7.597 1.00 0.00 O ATOM 158 CB GLU A 33 8.015 -3.668 9.157 1.00 0.00 C ATOM 159 CG GLU A 33 8.175 -4.876 10.065 1.00 0.00 C ATOM 160 CD GLU A 33 9.533 -5.535 9.922 1.00 0.00 C ATOM 161 OE1 GLU A 33 10.103 -5.487 8.812 1.00 0.00 O ATOM 162 OE2 GLU A 33 10.027 -6.100 10.922 1.00 0.00 O ATOM 0 H GLU A 33 6.855 -4.242 6.983 1.00 0.00 H new ATOM 0 HA GLU A 33 5.932 -3.638 9.680 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.544 -3.854 8.222 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.490 -2.806 9.626 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.031 -4.569 11.101 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.396 -5.603 9.837 1.00 0.00 H new ATOM 169 N ASN A 34 6.719 -1.068 9.718 1.00 0.00 N ATOM 170 CA ASN A 34 6.622 0.386 9.678 1.00 0.00 C ATOM 171 C ASN A 34 7.967 1.024 10.011 1.00 0.00 C ATOM 172 O ASN A 34 8.031 2.036 10.708 1.00 0.00 O ATOM 173 CB ASN A 34 5.553 0.874 10.657 1.00 0.00 C ATOM 174 CG ASN A 34 4.168 0.370 10.299 1.00 0.00 C ATOM 175 OD1 ASN A 34 4.022 -0.598 9.552 1.00 0.00 O ATOM 176 ND2 ASN A 34 3.144 1.025 10.832 1.00 0.00 N ATOM 0 H ASN A 34 7.040 -1.445 10.610 1.00 0.00 H new ATOM 0 HA ASN A 34 6.338 0.682 8.668 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.808 0.543 11.664 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.548 1.964 10.671 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.189 0.731 10.628 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.312 1.822 11.446 1.00 0.00 H new ATOM 183 N THR A 35 9.038 0.420 9.508 1.00 0.00 N ATOM 184 CA THR A 35 10.384 0.922 9.751 1.00 0.00 C ATOM 185 C THR A 35 10.952 1.590 8.504 1.00 0.00 C ATOM 186 O THR A 35 10.426 1.423 7.404 1.00 0.00 O ATOM 187 CB THR A 35 11.309 -0.217 10.188 1.00 0.00 C ATOM 188 OG1 THR A 35 11.841 -0.895 9.063 1.00 0.00 O ATOM 189 CG2 THR A 35 10.626 -1.245 11.060 1.00 0.00 C ATOM 0 H THR A 35 8.999 -0.419 8.929 1.00 0.00 H new ATOM 0 HA THR A 35 10.324 1.663 10.548 1.00 0.00 H new ATOM 0 HB THR A 35 12.097 0.263 10.769 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.430 -1.618 9.365 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.339 -2.023 11.333 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.251 -0.764 11.963 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.795 -1.691 10.514 1.00 0.00 H new ATOM 197 N GLY A 36 12.036 2.334 8.681 1.00 0.00 N ATOM 198 CA GLY A 36 12.667 3.001 7.559 1.00 0.00 C ATOM 199 C GLY A 36 13.613 2.086 6.803 1.00 0.00 C ATOM 200 O GLY A 36 14.195 2.483 5.793 1.00 0.00 O ATOM 0 H GLY A 36 12.490 2.488 9.582 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.899 3.368 6.878 1.00 0.00 H new ATOM 0 HA3 GLY A 36 13.216 3.871 7.919 1.00 0.00 H new ATOM 204 N ASP A 37 13.767 0.856 7.292 1.00 0.00 N ATOM 205 CA ASP A 37 14.648 -0.117 6.658 1.00 0.00 C ATOM 206 C ASP A 37 13.849 -1.275 6.065 1.00 0.00 C ATOM 207 O ASP A 37 14.289 -1.917 5.111 1.00 0.00 O ATOM 208 CB ASP A 37 15.667 -0.649 7.669 1.00 0.00 C ATOM 209 CG ASP A 37 16.992 0.082 7.593 1.00 0.00 C ATOM 210 OD1 ASP A 37 16.995 1.270 7.206 1.00 0.00 O ATOM 211 OD2 ASP A 37 18.029 -0.534 7.918 1.00 0.00 O ATOM 0 H ASP A 37 13.291 0.512 8.126 1.00 0.00 H new ATOM 0 HA ASP A 37 15.177 0.385 5.848 1.00 0.00 H new ATOM 0 HB2 ASP A 37 15.260 -0.554 8.676 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.831 -1.712 7.491 1.00 0.00 H new ATOM 216 N ALA A 38 12.673 -1.540 6.636 1.00 0.00 N ATOM 217 CA ALA A 38 11.813 -2.624 6.162 1.00 0.00 C ATOM 218 C ALA A 38 11.732 -2.651 4.637 1.00 0.00 C ATOM 219 O ALA A 38 11.761 -1.606 3.987 1.00 0.00 O ATOM 220 CB ALA A 38 10.417 -2.485 6.756 1.00 0.00 C ATOM 0 H ALA A 38 12.295 -1.019 7.427 1.00 0.00 H new ATOM 0 HA ALA A 38 12.254 -3.565 6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.786 -3.297 6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.478 -2.528 7.843 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.987 -1.530 6.454 1.00 0.00 H new ATOM 226 N GLU A 39 11.623 -3.850 4.074 1.00 0.00 N ATOM 227 CA GLU A 39 11.528 -4.010 2.629 1.00 0.00 C ATOM 228 C GLU A 39 10.368 -3.194 2.080 1.00 0.00 C ATOM 229 O GLU A 39 9.694 -2.478 2.820 1.00 0.00 O ATOM 230 CB GLU A 39 11.347 -5.485 2.268 1.00 0.00 C ATOM 231 CG GLU A 39 12.600 -6.321 2.471 1.00 0.00 C ATOM 232 CD GLU A 39 13.691 -5.987 1.473 1.00 0.00 C ATOM 233 OE1 GLU A 39 13.355 -5.626 0.325 1.00 0.00 O ATOM 234 OE2 GLU A 39 14.881 -6.088 1.838 1.00 0.00 O ATOM 0 H GLU A 39 11.598 -4.725 4.598 1.00 0.00 H new ATOM 0 HA GLU A 39 12.454 -3.649 2.181 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.541 -5.902 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.036 -5.560 1.226 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.977 -6.165 3.482 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.345 -7.377 2.386 1.00 0.00 H new ATOM 241 N LEU A 40 10.136 -3.302 0.781 1.00 0.00 N ATOM 242 CA LEU A 40 9.051 -2.567 0.145 1.00 0.00 C ATOM 243 C LEU A 40 8.574 -3.264 -1.122 1.00 0.00 C ATOM 244 O LEU A 40 9.347 -3.490 -2.053 1.00 0.00 O ATOM 245 CB LEU A 40 9.491 -1.137 -0.172 1.00 0.00 C ATOM 246 CG LEU A 40 9.021 -0.087 0.837 1.00 0.00 C ATOM 247 CD1 LEU A 40 10.185 0.392 1.690 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.361 1.084 0.125 1.00 0.00 C ATOM 0 H LEU A 40 10.681 -3.888 0.148 1.00 0.00 H new ATOM 0 HA LEU A 40 8.216 -2.535 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.579 -1.109 -0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.117 -0.866 -1.159 1.00 0.00 H new ATOM 0 HG LEU A 40 8.282 -0.548 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 40 9.832 1.138 2.402 1.00 0.00 H new ATOM 0 HD12 LEU A 40 10.611 -0.453 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.948 0.834 1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.034 1.819 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.076 1.545 -0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.500 0.728 -0.440 1.00 0.00 H new ATOM 260 N TYR A 41 7.288 -3.593 -1.146 1.00 0.00 N ATOM 261 CA TYR A 41 6.682 -4.257 -2.292 1.00 0.00 C ATOM 262 C TYR A 41 5.379 -3.565 -2.666 1.00 0.00 C ATOM 263 O TYR A 41 5.152 -2.419 -2.292 1.00 0.00 O ATOM 264 CB TYR A 41 6.419 -5.732 -1.982 1.00 0.00 C ATOM 265 CG TYR A 41 7.413 -6.348 -1.023 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.749 -6.496 -1.376 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.016 -6.783 0.236 1.00 0.00 C ATOM 268 CE1 TYR A 41 9.660 -7.060 -0.503 1.00 0.00 C ATOM 269 CE2 TYR A 41 7.922 -7.347 1.114 1.00 0.00 C ATOM 270 CZ TYR A 41 9.242 -7.483 0.741 1.00 0.00 C ATOM 271 OH TYR A 41 10.146 -8.045 1.612 1.00 0.00 O ATOM 0 H TYR A 41 6.642 -3.409 -0.379 1.00 0.00 H new ATOM 0 HA TYR A 41 7.374 -4.197 -3.132 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.417 -5.831 -1.564 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.432 -6.296 -2.915 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.081 -6.165 -2.349 1.00 0.00 H new ATOM 0 HD2 TYR A 41 5.983 -6.679 0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.694 -7.169 -0.794 1.00 0.00 H new ATOM 0 HE2 TYR A 41 7.597 -7.680 2.089 1.00 0.00 H new ATOM 0 HH TYR A 41 9.690 -8.288 2.445 1.00 0.00 H new ATOM 281 N GLY A 42 4.524 -4.267 -3.396 1.00 0.00 N ATOM 282 CA GLY A 42 3.254 -3.700 -3.787 1.00 0.00 C ATOM 283 C GLY A 42 3.298 -2.882 -5.069 1.00 0.00 C ATOM 284 O GLY A 42 2.350 -2.149 -5.341 1.00 0.00 O ATOM 0 H GLY A 42 4.689 -5.219 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.532 -4.507 -3.910 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.889 -3.067 -2.979 1.00 0.00 H new ATOM 288 N PRO A 43 4.360 -2.979 -5.899 1.00 0.00 N ATOM 289 CA PRO A 43 4.433 -2.215 -7.147 1.00 0.00 C ATOM 290 C PRO A 43 3.445 -2.729 -8.189 1.00 0.00 C ATOM 291 O PRO A 43 3.822 -3.060 -9.313 1.00 0.00 O ATOM 292 CB PRO A 43 5.872 -2.426 -7.617 1.00 0.00 C ATOM 293 CG PRO A 43 6.279 -3.724 -7.017 1.00 0.00 C ATOM 294 CD PRO A 43 5.550 -3.830 -5.705 1.00 0.00 C ATOM 0 HA PRO A 43 4.176 -1.166 -7.001 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.933 -2.456 -8.705 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.520 -1.615 -7.284 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.020 -4.554 -7.674 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.358 -3.761 -6.866 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.274 -4.861 -5.482 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.164 -3.478 -4.876 1.00 0.00 H new ATOM 302 N PHE A 44 2.177 -2.791 -7.800 1.00 0.00 N ATOM 303 CA PHE A 44 1.120 -3.259 -8.683 1.00 0.00 C ATOM 304 C PHE A 44 0.041 -2.193 -8.821 1.00 0.00 C ATOM 305 O PHE A 44 -0.004 -1.240 -8.043 1.00 0.00 O ATOM 306 CB PHE A 44 0.516 -4.560 -8.147 1.00 0.00 C ATOM 307 CG PHE A 44 1.531 -5.493 -7.543 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.943 -5.334 -6.229 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.074 -6.529 -8.288 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.873 -6.188 -5.670 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.006 -7.386 -7.733 1.00 0.00 C ATOM 312 CZ PHE A 44 3.406 -7.214 -6.422 1.00 0.00 C ATOM 0 H PHE A 44 1.856 -2.520 -6.870 1.00 0.00 H new ATOM 0 HA PHE A 44 1.547 -3.454 -9.667 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.236 -4.319 -7.395 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.001 -5.073 -8.959 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.531 -4.532 -5.635 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.765 -6.668 -9.314 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.183 -6.053 -4.644 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.421 -8.189 -8.324 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.135 -7.882 -5.987 1.00 0.00 H new ATOM 322 N THR A 45 -0.823 -2.354 -9.813 1.00 0.00 N ATOM 323 CA THR A 45 -1.898 -1.395 -10.050 1.00 0.00 C ATOM 324 C THR A 45 -2.757 -1.223 -8.804 1.00 0.00 C ATOM 325 O THR A 45 -2.972 -2.172 -8.052 1.00 0.00 O ATOM 326 CB THR A 45 -2.767 -1.850 -11.223 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.629 -2.903 -10.832 1.00 0.00 O ATOM 328 CG2 THR A 45 -1.964 -2.331 -12.413 1.00 0.00 C ATOM 0 H THR A 45 -0.803 -3.137 -10.467 1.00 0.00 H new ATOM 0 HA THR A 45 -1.446 -0.434 -10.294 1.00 0.00 H new ATOM 0 HB THR A 45 -3.333 -0.967 -11.520 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.177 -3.178 -11.596 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.642 -2.639 -13.209 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.326 -1.523 -12.772 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.345 -3.178 -12.116 1.00 0.00 H new ATOM 336 N SER A 46 -3.255 -0.005 -8.592 1.00 0.00 N ATOM 337 CA SER A 46 -4.102 0.281 -7.437 1.00 0.00 C ATOM 338 C SER A 46 -5.197 -0.772 -7.318 1.00 0.00 C ATOM 339 O SER A 46 -5.656 -1.093 -6.221 1.00 0.00 O ATOM 340 CB SER A 46 -4.724 1.673 -7.561 1.00 0.00 C ATOM 341 OG SER A 46 -5.535 1.972 -6.439 1.00 0.00 O ATOM 0 H SER A 46 -3.087 0.795 -9.202 1.00 0.00 H new ATOM 0 HA SER A 46 -3.485 0.255 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.935 2.420 -7.653 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.322 1.728 -8.471 1.00 0.00 H new ATOM 0 HG SER A 46 -5.919 2.868 -6.542 1.00 0.00 H new ATOM 347 N ALA A 47 -5.598 -1.313 -8.464 1.00 0.00 N ATOM 348 CA ALA A 47 -6.622 -2.341 -8.514 1.00 0.00 C ATOM 349 C ALA A 47 -6.124 -3.623 -7.860 1.00 0.00 C ATOM 350 O ALA A 47 -6.880 -4.330 -7.194 1.00 0.00 O ATOM 351 CB ALA A 47 -7.019 -2.601 -9.958 1.00 0.00 C ATOM 0 H ALA A 47 -5.223 -1.051 -9.376 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.496 -1.995 -7.963 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.788 -3.373 -9.991 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.408 -1.683 -10.399 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.147 -2.933 -10.521 1.00 0.00 H new ATOM 357 N GLN A 48 -4.840 -3.914 -8.054 1.00 0.00 N ATOM 358 CA GLN A 48 -4.231 -5.107 -7.482 1.00 0.00 C ATOM 359 C GLN A 48 -4.023 -4.941 -5.980 1.00 0.00 C ATOM 360 O GLN A 48 -4.001 -5.920 -5.232 1.00 0.00 O ATOM 361 CB GLN A 48 -2.894 -5.398 -8.170 1.00 0.00 C ATOM 362 CG GLN A 48 -2.438 -6.841 -8.028 1.00 0.00 C ATOM 363 CD GLN A 48 -3.336 -7.811 -8.770 1.00 0.00 C ATOM 364 OE1 GLN A 48 -3.347 -7.847 -10.000 1.00 0.00 O ATOM 365 NE2 GLN A 48 -4.097 -8.605 -8.024 1.00 0.00 N ATOM 0 H GLN A 48 -4.203 -3.338 -8.604 1.00 0.00 H new ATOM 0 HA GLN A 48 -4.905 -5.948 -7.645 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -2.980 -5.155 -9.229 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.130 -4.742 -7.753 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.419 -6.935 -8.403 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.414 -7.109 -6.972 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.056 -8.542 -7.007 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.722 -9.278 -8.469 1.00 0.00 H new ATOM 374 N MET A 49 -3.892 -3.694 -5.543 1.00 0.00 N ATOM 375 CA MET A 49 -3.706 -3.396 -4.128 1.00 0.00 C ATOM 376 C MET A 49 -5.022 -3.563 -3.382 1.00 0.00 C ATOM 377 O MET A 49 -5.078 -4.203 -2.332 1.00 0.00 O ATOM 378 CB MET A 49 -3.175 -1.973 -3.942 1.00 0.00 C ATOM 379 CG MET A 49 -1.657 -1.884 -3.910 1.00 0.00 C ATOM 380 SD MET A 49 -0.923 -2.893 -2.607 1.00 0.00 S ATOM 381 CE MET A 49 -1.943 -2.439 -1.206 1.00 0.00 C ATOM 0 H MET A 49 -3.911 -2.873 -6.148 1.00 0.00 H new ATOM 0 HA MET A 49 -2.974 -4.094 -3.721 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.549 -1.347 -4.752 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.573 -1.565 -3.013 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.259 -2.199 -4.875 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.362 -0.844 -3.768 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.358 -2.516 -0.290 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.293 -1.414 -1.328 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.800 -3.110 -1.147 1.00 0.00 H new ATOM 391 N GLN A 50 -6.082 -2.993 -3.944 1.00 0.00 N ATOM 392 CA GLN A 50 -7.405 -3.087 -3.346 1.00 0.00 C ATOM 393 C GLN A 50 -7.839 -4.547 -3.264 1.00 0.00 C ATOM 394 O GLN A 50 -8.515 -4.954 -2.320 1.00 0.00 O ATOM 395 CB GLN A 50 -8.416 -2.277 -4.164 1.00 0.00 C ATOM 396 CG GLN A 50 -9.858 -2.454 -3.713 1.00 0.00 C ATOM 397 CD GLN A 50 -10.025 -2.302 -2.214 1.00 0.00 C ATOM 398 OE1 GLN A 50 -9.190 -1.694 -1.543 1.00 0.00 O ATOM 399 NE2 GLN A 50 -11.105 -2.855 -1.678 1.00 0.00 N ATOM 0 H GLN A 50 -6.049 -2.461 -4.814 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.365 -2.675 -2.338 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.154 -1.221 -4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.335 -2.566 -5.212 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.486 -1.721 -4.220 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.211 -3.440 -4.016 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -11.772 -3.350 -2.270 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -11.269 -2.785 -0.674 1.00 0.00 H new ATOM 408 N THR A 51 -7.434 -5.330 -4.260 1.00 0.00 N ATOM 409 CA THR A 51 -7.767 -6.747 -4.300 1.00 0.00 C ATOM 410 C THR A 51 -7.179 -7.462 -3.089 1.00 0.00 C ATOM 411 O THR A 51 -7.892 -8.141 -2.349 1.00 0.00 O ATOM 412 CB THR A 51 -7.240 -7.379 -5.590 1.00 0.00 C ATOM 413 OG1 THR A 51 -7.819 -6.760 -6.725 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.516 -8.865 -5.688 1.00 0.00 C ATOM 0 H THR A 51 -6.875 -5.005 -5.049 1.00 0.00 H new ATOM 0 HA THR A 51 -8.852 -6.850 -4.276 1.00 0.00 H new ATOM 0 HB THR A 51 -6.161 -7.228 -5.564 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.215 -6.067 -7.063 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.116 -9.248 -6.627 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.040 -9.379 -4.853 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.592 -9.038 -5.655 1.00 0.00 H new ATOM 422 N TRP A 52 -5.876 -7.294 -2.887 1.00 0.00 N ATOM 423 CA TRP A 52 -5.192 -7.912 -1.760 1.00 0.00 C ATOM 424 C TRP A 52 -5.823 -7.468 -0.444 1.00 0.00 C ATOM 425 O TRP A 52 -6.078 -8.285 0.442 1.00 0.00 O ATOM 426 CB TRP A 52 -3.707 -7.551 -1.783 1.00 0.00 C ATOM 427 CG TRP A 52 -2.905 -8.412 -2.710 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.885 -9.776 -2.750 1.00 0.00 C ATOM 429 CD2 TRP A 52 -2.008 -7.967 -3.735 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.030 -10.207 -3.735 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.479 -9.116 -4.354 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.601 -6.710 -4.188 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.566 -9.044 -5.403 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.695 -6.640 -5.230 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.186 -7.800 -5.827 1.00 0.00 C ATOM 0 H TRP A 52 -5.273 -6.734 -3.490 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.292 -8.994 -1.844 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.598 -6.508 -2.080 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.303 -7.639 -0.775 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.458 -10.422 -2.102 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.837 -11.181 -3.968 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.987 -5.810 -3.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.172 -9.937 -5.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.374 -5.674 -5.590 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.521 -7.711 -6.639 1.00 0.00 H new ATOM 446 N VAL A 53 -6.081 -6.170 -0.330 1.00 0.00 N ATOM 447 CA VAL A 53 -6.693 -5.611 0.869 1.00 0.00 C ATOM 448 C VAL A 53 -8.116 -6.131 1.046 1.00 0.00 C ATOM 449 O VAL A 53 -8.513 -6.529 2.141 1.00 0.00 O ATOM 450 CB VAL A 53 -6.710 -4.069 0.819 1.00 0.00 C ATOM 451 CG1 VAL A 53 -7.420 -3.491 2.034 1.00 0.00 C ATOM 452 CG2 VAL A 53 -5.293 -3.524 0.717 1.00 0.00 C ATOM 0 H VAL A 53 -5.875 -5.484 -1.056 1.00 0.00 H new ATOM 0 HA VAL A 53 -6.090 -5.928 1.720 1.00 0.00 H new ATOM 0 HB VAL A 53 -7.263 -3.765 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -7.417 -2.403 1.973 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -8.449 -3.851 2.060 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.903 -3.805 2.941 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -5.324 -2.435 0.683 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.717 -3.844 1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.822 -3.902 -0.190 1.00 0.00 H new ATOM 462 N SER A 54 -8.878 -6.122 -0.040 1.00 0.00 N ATOM 463 CA SER A 54 -10.260 -6.590 -0.011 1.00 0.00 C ATOM 464 C SER A 54 -10.324 -8.115 0.045 1.00 0.00 C ATOM 465 O SER A 54 -11.277 -8.685 0.575 1.00 0.00 O ATOM 466 CB SER A 54 -11.019 -6.083 -1.239 1.00 0.00 C ATOM 467 OG SER A 54 -12.394 -5.898 -0.948 1.00 0.00 O ATOM 0 H SER A 54 -8.563 -5.796 -0.954 1.00 0.00 H new ATOM 0 HA SER A 54 -10.729 -6.193 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.585 -5.141 -1.575 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.910 -6.795 -2.057 1.00 0.00 H new ATOM 0 HG SER A 54 -12.857 -5.572 -1.748 1.00 0.00 H new ATOM 473 N GLU A 55 -9.307 -8.769 -0.506 1.00 0.00 N ATOM 474 CA GLU A 55 -9.254 -10.227 -0.517 1.00 0.00 C ATOM 475 C GLU A 55 -9.142 -10.780 0.900 1.00 0.00 C ATOM 476 O GLU A 55 -9.729 -11.815 1.222 1.00 0.00 O ATOM 477 CB GLU A 55 -8.074 -10.712 -1.361 1.00 0.00 C ATOM 478 CG GLU A 55 -8.384 -10.798 -2.846 1.00 0.00 C ATOM 479 CD GLU A 55 -8.799 -12.191 -3.274 1.00 0.00 C ATOM 480 OE1 GLU A 55 -8.267 -13.170 -2.708 1.00 0.00 O ATOM 481 OE2 GLU A 55 -9.657 -12.305 -4.176 1.00 0.00 O ATOM 0 H GLU A 55 -8.509 -8.314 -0.950 1.00 0.00 H new ATOM 0 HA GLU A 55 -10.181 -10.593 -0.958 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.230 -10.038 -1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.763 -11.694 -1.006 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.181 -10.095 -3.089 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.506 -10.493 -3.415 1.00 0.00 H new ATOM 488 N GLY A 56 -8.385 -10.089 1.745 1.00 0.00 N ATOM 489 CA GLY A 56 -8.211 -10.531 3.117 1.00 0.00 C ATOM 490 C GLY A 56 -6.832 -10.214 3.662 1.00 0.00 C ATOM 491 O GLY A 56 -6.644 -10.120 4.875 1.00 0.00 O ATOM 0 H GLY A 56 -7.889 -9.231 1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.964 -10.056 3.746 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.381 -11.606 3.173 1.00 0.00 H new ATOM 495 N TYR A 57 -5.863 -10.049 2.765 1.00 0.00 N ATOM 496 CA TYR A 57 -4.495 -9.742 3.165 1.00 0.00 C ATOM 497 C TYR A 57 -4.442 -8.460 3.991 1.00 0.00 C ATOM 498 O TYR A 57 -5.367 -7.647 3.955 1.00 0.00 O ATOM 499 CB TYR A 57 -3.599 -9.611 1.933 1.00 0.00 C ATOM 500 CG TYR A 57 -3.270 -10.935 1.280 1.00 0.00 C ATOM 501 CD1 TYR A 57 -4.205 -11.591 0.489 1.00 0.00 C ATOM 502 CD2 TYR A 57 -2.026 -11.528 1.455 1.00 0.00 C ATOM 503 CE1 TYR A 57 -3.909 -12.803 -0.108 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.723 -12.738 0.860 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.668 -13.372 0.081 1.00 0.00 C ATOM 506 OH TYR A 57 -2.370 -14.578 -0.511 1.00 0.00 O ATOM 0 H TYR A 57 -6.001 -10.123 1.757 1.00 0.00 H new ATOM 0 HA TYR A 57 -4.131 -10.563 3.783 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -4.091 -8.968 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.671 -9.116 2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -5.178 -11.148 0.338 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -1.284 -11.036 2.066 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.647 -13.301 -0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.751 -13.185 1.004 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.454 -14.839 -0.279 1.00 0.00 H new ATOM 516 N PHE A 58 -3.354 -8.286 4.735 1.00 0.00 N ATOM 517 CA PHE A 58 -3.180 -7.104 5.573 1.00 0.00 C ATOM 518 C PHE A 58 -4.271 -7.031 6.639 1.00 0.00 C ATOM 519 O PHE A 58 -5.199 -6.228 6.537 1.00 0.00 O ATOM 520 CB PHE A 58 -3.201 -5.830 4.722 1.00 0.00 C ATOM 521 CG PHE A 58 -2.649 -6.010 3.337 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.354 -6.464 3.144 1.00 0.00 C ATOM 523 CD2 PHE A 58 -3.427 -5.727 2.228 1.00 0.00 C ATOM 524 CE1 PHE A 58 -0.847 -6.631 1.868 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.927 -5.892 0.952 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.636 -6.345 0.772 1.00 0.00 C ATOM 0 H PHE A 58 -2.579 -8.948 4.775 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.211 -7.183 6.066 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.228 -5.471 4.649 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.628 -5.055 5.232 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -0.734 -6.690 3.999 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.438 -5.373 2.363 1.00 0.00 H new ATOM 0 HE1 PHE A 58 0.164 -6.984 1.729 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.545 -5.667 0.096 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.243 -6.476 -0.226 1.00 0.00 H new ATOM 536 N PRO A 59 -4.173 -7.873 7.682 1.00 0.00 N ATOM 537 CA PRO A 59 -5.158 -7.898 8.769 1.00 0.00 C ATOM 538 C PRO A 59 -5.094 -6.645 9.634 1.00 0.00 C ATOM 539 O PRO A 59 -6.121 -6.120 10.064 1.00 0.00 O ATOM 540 CB PRO A 59 -4.759 -9.132 9.583 1.00 0.00 C ATOM 541 CG PRO A 59 -3.309 -9.320 9.302 1.00 0.00 C ATOM 542 CD PRO A 59 -3.099 -8.864 7.885 1.00 0.00 C ATOM 0 HA PRO A 59 -6.180 -7.933 8.393 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.939 -8.979 10.647 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.337 -10.007 9.284 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.699 -8.739 9.993 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.020 -10.364 9.423 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.113 -8.421 7.747 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.178 -9.692 7.181 1.00 0.00 H new ATOM 550 N ASP A 60 -3.879 -6.173 9.882 1.00 0.00 N ATOM 551 CA ASP A 60 -3.672 -4.980 10.692 1.00 0.00 C ATOM 552 C ASP A 60 -3.296 -3.781 9.822 1.00 0.00 C ATOM 553 O ASP A 60 -2.981 -2.708 10.335 1.00 0.00 O ATOM 554 CB ASP A 60 -2.579 -5.236 11.730 1.00 0.00 C ATOM 555 CG ASP A 60 -2.343 -4.042 12.635 1.00 0.00 C ATOM 556 OD1 ASP A 60 -3.329 -3.507 13.182 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.170 -3.641 12.795 1.00 0.00 O ATOM 0 H ASP A 60 -3.021 -6.599 9.533 1.00 0.00 H new ATOM 0 HA ASP A 60 -4.607 -4.749 11.202 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.854 -6.098 12.337 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.650 -5.489 11.219 1.00 0.00 H new ATOM 562 N GLY A 61 -3.321 -3.969 8.505 1.00 0.00 N ATOM 563 CA GLY A 61 -2.972 -2.896 7.596 1.00 0.00 C ATOM 564 C GLY A 61 -1.506 -2.925 7.220 1.00 0.00 C ATOM 565 O GLY A 61 -0.689 -3.512 7.928 1.00 0.00 O ATOM 0 H GLY A 61 -3.577 -4.847 8.053 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.579 -2.973 6.694 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.209 -1.938 8.058 1.00 0.00 H new ATOM 569 N VAL A 62 -1.170 -2.293 6.103 1.00 0.00 N ATOM 570 CA VAL A 62 0.209 -2.255 5.641 1.00 0.00 C ATOM 571 C VAL A 62 0.633 -0.834 5.287 1.00 0.00 C ATOM 572 O VAL A 62 -0.205 0.051 5.120 1.00 0.00 O ATOM 573 CB VAL A 62 0.416 -3.165 4.413 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.436 -4.626 4.829 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.667 -2.921 3.374 1.00 0.00 C ATOM 0 H VAL A 62 -1.832 -1.801 5.503 1.00 0.00 H new ATOM 0 HA VAL A 62 0.827 -2.620 6.461 1.00 0.00 H new ATOM 0 HB VAL A 62 1.380 -2.921 3.966 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.583 -5.253 3.949 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.251 -4.793 5.534 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.511 -4.882 5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.502 -3.573 2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.643 -3.134 3.809 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.633 -1.881 3.051 1.00 0.00 H new ATOM 585 N TYR A 63 1.940 -0.627 5.167 1.00 0.00 N ATOM 586 CA TYR A 63 2.480 0.679 4.826 1.00 0.00 C ATOM 587 C TYR A 63 2.355 0.922 3.328 1.00 0.00 C ATOM 588 O TYR A 63 3.261 0.599 2.560 1.00 0.00 O ATOM 589 CB TYR A 63 3.945 0.758 5.258 1.00 0.00 C ATOM 590 CG TYR A 63 4.194 1.710 6.407 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.267 1.853 7.432 1.00 0.00 C ATOM 592 CD2 TYR A 63 5.359 2.464 6.466 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.493 2.720 8.483 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.593 3.334 7.515 1.00 0.00 C ATOM 595 CZ TYR A 63 4.657 3.457 8.520 1.00 0.00 C ATOM 596 OH TYR A 63 4.886 4.323 9.566 1.00 0.00 O ATOM 0 H TYR A 63 2.645 -1.351 5.302 1.00 0.00 H new ATOM 0 HA TYR A 63 1.914 1.450 5.350 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.284 -0.238 5.544 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.549 1.067 4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.354 1.276 7.406 1.00 0.00 H new ATOM 0 HD2 TYR A 63 6.094 2.369 5.680 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.762 2.820 9.271 1.00 0.00 H new ATOM 0 HE2 TYR A 63 6.504 3.914 7.547 1.00 0.00 H new ATOM 0 HH TYR A 63 5.752 4.765 9.442 1.00 0.00 H new ATOM 606 N CYS A 64 1.220 1.477 2.915 1.00 0.00 N ATOM 607 CA CYS A 64 0.973 1.739 1.504 1.00 0.00 C ATOM 608 C CYS A 64 1.559 3.078 1.065 1.00 0.00 C ATOM 609 O CYS A 64 1.653 4.019 1.852 1.00 0.00 O ATOM 610 CB CYS A 64 -0.529 1.702 1.211 1.00 0.00 C ATOM 611 SG CYS A 64 -1.080 0.194 0.380 1.00 0.00 S ATOM 0 H CYS A 64 0.460 1.753 3.536 1.00 0.00 H new ATOM 0 HA CYS A 64 1.471 0.955 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.074 1.808 2.149 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.789 2.561 0.593 1.00 0.00 H new ATOM 0 HG CYS A 64 -0.110 -0.282 -0.343 1.00 0.00 H new ATOM 617 N ARG A 65 1.943 3.147 -0.205 1.00 0.00 N ATOM 618 CA ARG A 65 2.516 4.360 -0.777 1.00 0.00 C ATOM 619 C ARG A 65 2.527 4.272 -2.302 1.00 0.00 C ATOM 620 O ARG A 65 2.664 3.186 -2.865 1.00 0.00 O ATOM 621 CB ARG A 65 3.934 4.586 -0.240 1.00 0.00 C ATOM 622 CG ARG A 65 4.985 3.682 -0.868 1.00 0.00 C ATOM 623 CD ARG A 65 5.836 4.432 -1.879 1.00 0.00 C ATOM 624 NE ARG A 65 6.585 5.524 -1.261 1.00 0.00 N ATOM 625 CZ ARG A 65 7.705 5.353 -0.563 1.00 0.00 C ATOM 626 NH1 ARG A 65 8.209 4.137 -0.392 1.00 0.00 N ATOM 627 NH2 ARG A 65 8.324 6.400 -0.034 1.00 0.00 N ATOM 0 H ARG A 65 1.867 2.371 -0.862 1.00 0.00 H new ATOM 0 HA ARG A 65 1.899 5.209 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.215 5.625 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 65 3.932 4.429 0.839 1.00 0.00 H new ATOM 0 HG2 ARG A 65 5.625 3.270 -0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 65 4.496 2.840 -1.357 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.531 3.739 -2.353 1.00 0.00 H new ATOM 0 HD3 ARG A 65 5.196 4.831 -2.666 1.00 0.00 H new ATOM 0 HE ARG A 65 6.228 6.473 -1.371 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.738 3.328 -0.797 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.068 4.012 0.144 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.942 7.337 -0.162 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.182 6.268 0.501 1.00 0.00 H new ATOM 641 N LYS A 66 2.371 5.411 -2.964 1.00 0.00 N ATOM 642 CA LYS A 66 2.353 5.450 -4.418 1.00 0.00 C ATOM 643 C LYS A 66 3.767 5.510 -4.987 1.00 0.00 C ATOM 644 O LYS A 66 4.636 6.193 -4.448 1.00 0.00 O ATOM 645 CB LYS A 66 1.547 6.657 -4.891 1.00 0.00 C ATOM 646 CG LYS A 66 0.058 6.380 -5.020 1.00 0.00 C ATOM 647 CD LYS A 66 -0.678 7.552 -5.650 1.00 0.00 C ATOM 648 CE LYS A 66 -1.571 8.258 -4.642 1.00 0.00 C ATOM 649 NZ LYS A 66 -1.580 9.733 -4.843 1.00 0.00 N ATOM 0 H LYS A 66 2.255 6.320 -2.516 1.00 0.00 H new ATOM 0 HA LYS A 66 1.884 4.535 -4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.696 7.480 -4.192 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.932 6.985 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.095 5.486 -5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.361 6.174 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 66 0.044 8.260 -6.056 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.281 7.197 -6.486 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.588 7.874 -4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.228 8.032 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -2.201 10.176 -4.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.614 10.104 -4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -1.932 9.951 -5.797 1.00 0.00 H new ATOM 663 N LEU A 67 3.988 4.789 -6.084 1.00 0.00 N ATOM 664 CA LEU A 67 5.296 4.762 -6.729 1.00 0.00 C ATOM 665 C LEU A 67 5.556 6.064 -7.480 1.00 0.00 C ATOM 666 O LEU A 67 6.430 6.845 -7.104 1.00 0.00 O ATOM 667 CB LEU A 67 5.398 3.579 -7.696 1.00 0.00 C ATOM 668 CG LEU A 67 4.658 2.310 -7.264 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.912 1.189 -8.256 1.00 0.00 C ATOM 670 CD2 LEU A 67 5.082 1.886 -5.869 1.00 0.00 C ATOM 0 H LEU A 67 3.279 4.217 -6.543 1.00 0.00 H new ATOM 0 HA LEU A 67 6.050 4.648 -5.950 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.012 3.891 -8.667 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.451 3.335 -7.835 1.00 0.00 H new ATOM 0 HG LEU A 67 3.590 2.527 -7.245 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.380 0.293 -7.937 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.558 1.489 -9.242 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.981 0.979 -8.302 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.543 0.982 -5.584 1.00 0.00 H new ATOM 0 HD22 LEU A 67 6.154 1.688 -5.859 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.854 2.683 -5.161 1.00 0.00 H new ATOM 682 N ASP A 68 4.790 6.291 -8.544 1.00 0.00 N ATOM 683 CA ASP A 68 4.936 7.496 -9.350 1.00 0.00 C ATOM 684 C ASP A 68 3.636 8.304 -9.360 1.00 0.00 C ATOM 685 O ASP A 68 2.578 7.776 -9.701 1.00 0.00 O ATOM 686 CB ASP A 68 5.327 7.125 -10.780 1.00 0.00 C ATOM 687 CG ASP A 68 5.979 8.277 -11.519 1.00 0.00 C ATOM 688 OD1 ASP A 68 7.109 8.657 -11.150 1.00 0.00 O ATOM 689 OD2 ASP A 68 5.357 8.801 -12.468 1.00 0.00 O ATOM 0 H ASP A 68 4.061 5.654 -8.867 1.00 0.00 H new ATOM 0 HA ASP A 68 5.722 8.110 -8.909 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.012 6.277 -10.758 1.00 0.00 H new ATOM 0 HB3 ASP A 68 4.439 6.804 -11.325 1.00 0.00 H new ATOM 694 N PRO A 69 3.691 9.598 -8.987 1.00 0.00 N ATOM 695 CA PRO A 69 4.928 10.271 -8.571 1.00 0.00 C ATOM 696 C PRO A 69 5.390 9.827 -7.184 1.00 0.00 C ATOM 697 O PRO A 69 4.571 9.608 -6.291 1.00 0.00 O ATOM 698 CB PRO A 69 4.539 11.748 -8.557 1.00 0.00 C ATOM 699 CG PRO A 69 3.075 11.747 -8.283 1.00 0.00 C ATOM 700 CD PRO A 69 2.531 10.508 -8.943 1.00 0.00 C ATOM 0 HA PRO A 69 5.761 10.042 -9.235 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.086 12.295 -7.789 1.00 0.00 H new ATOM 0 HB3 PRO A 69 4.764 12.226 -9.510 1.00 0.00 H new ATOM 0 HG2 PRO A 69 2.879 11.736 -7.211 1.00 0.00 H new ATOM 0 HG3 PRO A 69 2.602 12.643 -8.685 1.00 0.00 H new ATOM 0 HD2 PRO A 69 1.707 10.079 -8.373 1.00 0.00 H new ATOM 0 HD3 PRO A 69 2.151 10.721 -9.942 1.00 0.00 H new ATOM 708 N PRO A 70 6.713 9.686 -6.982 1.00 0.00 N ATOM 709 CA PRO A 70 7.272 9.265 -5.695 1.00 0.00 C ATOM 710 C PRO A 70 7.154 10.349 -4.629 1.00 0.00 C ATOM 711 O PRO A 70 6.820 11.494 -4.928 1.00 0.00 O ATOM 712 CB PRO A 70 8.742 8.992 -6.018 1.00 0.00 C ATOM 713 CG PRO A 70 9.037 9.860 -7.190 1.00 0.00 C ATOM 714 CD PRO A 70 7.764 9.925 -7.990 1.00 0.00 C ATOM 0 HA PRO A 70 6.745 8.404 -5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 70 9.385 9.236 -5.173 1.00 0.00 H new ATOM 0 HB3 PRO A 70 8.908 7.940 -6.252 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.348 10.855 -6.870 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.851 9.448 -7.786 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.643 10.894 -8.474 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.745 9.171 -8.777 1.00 0.00 H new ATOM 722 N GLY A 71 7.433 9.977 -3.384 1.00 0.00 N ATOM 723 CA GLY A 71 7.356 10.925 -2.291 1.00 0.00 C ATOM 724 C GLY A 71 6.307 10.549 -1.261 1.00 0.00 C ATOM 725 O GLY A 71 5.753 11.417 -0.586 1.00 0.00 O ATOM 0 H GLY A 71 7.711 9.034 -3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.329 10.992 -1.804 1.00 0.00 H new ATOM 0 HA3 GLY A 71 7.130 11.914 -2.689 1.00 0.00 H new ATOM 729 N GLY A 72 6.034 9.253 -1.137 1.00 0.00 N ATOM 730 CA GLY A 72 5.049 8.795 -0.176 1.00 0.00 C ATOM 731 C GLY A 72 5.546 8.897 1.252 1.00 0.00 C ATOM 732 O GLY A 72 6.680 8.522 1.548 1.00 0.00 O ATOM 0 H GLY A 72 6.477 8.514 -1.684 1.00 0.00 H new ATOM 0 HA2 GLY A 72 4.138 9.384 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 72 4.787 7.760 -0.394 1.00 0.00 H new ATOM 736 N GLN A 73 4.697 9.407 2.138 1.00 0.00 N ATOM 737 CA GLN A 73 5.062 9.558 3.542 1.00 0.00 C ATOM 738 C GLN A 73 4.269 8.597 4.419 1.00 0.00 C ATOM 739 O GLN A 73 3.445 9.014 5.232 1.00 0.00 O ATOM 740 CB GLN A 73 4.831 10.996 4.004 1.00 0.00 C ATOM 741 CG GLN A 73 5.244 12.042 2.980 1.00 0.00 C ATOM 742 CD GLN A 73 4.074 12.546 2.158 1.00 0.00 C ATOM 743 OE1 GLN A 73 3.024 12.997 2.836 1.00 0.00 O flip ATOM 744 NE2 GLN A 73 4.113 12.531 0.928 1.00 0.00 N flip ATOM 0 H GLN A 73 3.754 9.722 1.910 1.00 0.00 H new ATOM 0 HA GLN A 73 6.121 9.320 3.639 1.00 0.00 H new ATOM 0 HB2 GLN A 73 3.775 11.127 4.238 1.00 0.00 H new ATOM 0 HB3 GLN A 73 5.386 11.165 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 73 5.712 12.882 3.493 1.00 0.00 H new ATOM 0 HG3 GLN A 73 5.995 11.617 2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 73 4.940 12.176 0.448 1.00 0.00 H new ATOM 0 HE22 GLN A 73 3.318 12.874 0.388 1.00 0.00 H new ATOM 753 N PHE A 74 4.532 7.310 4.245 1.00 0.00 N ATOM 754 CA PHE A 74 3.856 6.268 5.016 1.00 0.00 C ATOM 755 C PHE A 74 2.339 6.435 4.964 1.00 0.00 C ATOM 756 O PHE A 74 1.776 7.302 5.635 1.00 0.00 O ATOM 757 CB PHE A 74 4.334 6.289 6.469 1.00 0.00 C ATOM 758 CG PHE A 74 5.827 6.396 6.609 1.00 0.00 C ATOM 759 CD1 PHE A 74 6.668 5.671 5.780 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.388 7.221 7.571 1.00 0.00 C ATOM 761 CE1 PHE A 74 8.042 5.768 5.908 1.00 0.00 C ATOM 762 CE2 PHE A 74 7.759 7.323 7.703 1.00 0.00 C ATOM 763 CZ PHE A 74 8.587 6.595 6.870 1.00 0.00 C ATOM 0 H PHE A 74 5.213 6.957 3.573 1.00 0.00 H new ATOM 0 HA PHE A 74 4.107 5.306 4.569 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.868 7.129 6.984 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.995 5.381 6.968 1.00 0.00 H new ATOM 0 HD1 PHE A 74 6.246 5.023 5.026 1.00 0.00 H new ATOM 0 HD2 PHE A 74 5.745 7.791 8.225 1.00 0.00 H new ATOM 0 HE1 PHE A 74 8.687 5.198 5.256 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.183 7.971 8.456 1.00 0.00 H new ATOM 0 HZ PHE A 74 9.659 6.673 6.971 1.00 0.00 H new ATOM 773 N TYR A 75 1.682 5.598 4.169 1.00 0.00 N ATOM 774 CA TYR A 75 0.231 5.654 4.035 1.00 0.00 C ATOM 775 C TYR A 75 -0.391 4.293 4.328 1.00 0.00 C ATOM 776 O TYR A 75 -0.411 3.412 3.469 1.00 0.00 O ATOM 777 CB TYR A 75 -0.152 6.115 2.627 1.00 0.00 C ATOM 778 CG TYR A 75 -0.710 7.519 2.578 1.00 0.00 C ATOM 779 CD1 TYR A 75 -0.073 8.564 3.236 1.00 0.00 C ATOM 780 CD2 TYR A 75 -1.873 7.800 1.872 1.00 0.00 C ATOM 781 CE1 TYR A 75 -0.581 9.850 3.192 1.00 0.00 C ATOM 782 CE2 TYR A 75 -2.387 9.082 1.823 1.00 0.00 C ATOM 783 CZ TYR A 75 -1.738 10.103 2.485 1.00 0.00 C ATOM 784 OH TYR A 75 -2.246 11.380 2.439 1.00 0.00 O ATOM 0 H TYR A 75 2.130 4.873 3.608 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.153 6.372 4.760 1.00 0.00 H new ATOM 0 HB2 TYR A 75 0.727 6.060 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -0.890 5.426 2.217 1.00 0.00 H new ATOM 0 HD1 TYR A 75 0.833 8.369 3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -2.384 7.003 1.353 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -0.074 10.652 3.709 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -3.292 9.283 1.269 1.00 0.00 H new ATOM 0 HH TYR A 75 -3.064 11.387 1.899 1.00 0.00 H new ATOM 794 N ASN A 76 -0.898 4.126 5.545 1.00 0.00 N ATOM 795 CA ASN A 76 -1.521 2.870 5.947 1.00 0.00 C ATOM 796 C ASN A 76 -2.680 2.517 5.021 1.00 0.00 C ATOM 797 O ASN A 76 -3.618 3.297 4.861 1.00 0.00 O ATOM 798 CB ASN A 76 -2.017 2.960 7.391 1.00 0.00 C ATOM 799 CG ASN A 76 -2.478 1.619 7.928 1.00 0.00 C ATOM 800 OD1 ASN A 76 -3.079 0.823 7.208 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.198 1.362 9.201 1.00 0.00 N ATOM 0 H ASN A 76 -0.890 4.844 6.270 1.00 0.00 H new ATOM 0 HA ASN A 76 -0.770 2.083 5.877 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.218 3.346 8.023 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -2.840 3.673 7.446 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.484 0.476 9.617 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -1.697 2.051 9.762 1.00 0.00 H new ATOM 808 N SER A 77 -2.606 1.336 4.413 1.00 0.00 N ATOM 809 CA SER A 77 -3.650 0.879 3.501 1.00 0.00 C ATOM 810 C SER A 77 -5.022 0.939 4.164 1.00 0.00 C ATOM 811 O SER A 77 -6.034 1.158 3.500 1.00 0.00 O ATOM 812 CB SER A 77 -3.358 -0.549 3.034 1.00 0.00 C ATOM 813 OG SER A 77 -3.500 -1.473 4.098 1.00 0.00 O ATOM 0 H SER A 77 -1.835 0.679 4.535 1.00 0.00 H new ATOM 0 HA SER A 77 -3.657 1.544 2.637 1.00 0.00 H new ATOM 0 HB2 SER A 77 -4.037 -0.816 2.224 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.346 -0.604 2.633 1.00 0.00 H new ATOM 0 HG SER A 77 -3.785 -2.340 3.742 1.00 0.00 H new ATOM 819 N LYS A 78 -5.046 0.745 5.477 1.00 0.00 N ATOM 820 CA LYS A 78 -6.292 0.781 6.232 1.00 0.00 C ATOM 821 C LYS A 78 -6.837 2.207 6.330 1.00 0.00 C ATOM 822 O LYS A 78 -7.974 2.417 6.750 1.00 0.00 O ATOM 823 CB LYS A 78 -6.079 0.202 7.633 1.00 0.00 C ATOM 824 CG LYS A 78 -6.987 -0.977 7.949 1.00 0.00 C ATOM 825 CD LYS A 78 -6.198 -2.167 8.469 1.00 0.00 C ATOM 826 CE LYS A 78 -6.940 -2.881 9.588 1.00 0.00 C ATOM 827 NZ LYS A 78 -8.277 -3.366 9.147 1.00 0.00 N ATOM 0 H LYS A 78 -4.216 0.561 6.041 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.025 0.173 5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.040 -0.113 7.733 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.246 0.987 8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -7.727 -0.678 8.691 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.534 -1.266 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -6.009 -2.865 7.653 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -5.227 -1.831 8.832 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -6.345 -3.725 9.937 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.060 -2.204 10.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -8.693 -3.962 9.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -8.899 -2.552 8.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -8.174 -3.923 8.275 1.00 0.00 H new ATOM 841 N ARG A 79 -6.019 3.185 5.944 1.00 0.00 N ATOM 842 CA ARG A 79 -6.426 4.585 5.994 1.00 0.00 C ATOM 843 C ARG A 79 -6.490 5.197 4.594 1.00 0.00 C ATOM 844 O ARG A 79 -6.632 6.411 4.447 1.00 0.00 O ATOM 845 CB ARG A 79 -5.460 5.386 6.871 1.00 0.00 C ATOM 846 CG ARG A 79 -6.140 6.101 8.029 1.00 0.00 C ATOM 847 CD ARG A 79 -5.750 5.500 9.371 1.00 0.00 C ATOM 848 NE ARG A 79 -6.918 5.095 10.150 1.00 0.00 N ATOM 849 CZ ARG A 79 -7.740 5.950 10.752 1.00 0.00 C ATOM 850 NH1 ARG A 79 -7.527 7.257 10.669 1.00 0.00 N ATOM 851 NH2 ARG A 79 -8.780 5.497 11.441 1.00 0.00 N ATOM 0 H ARG A 79 -5.073 3.033 5.594 1.00 0.00 H new ATOM 0 HA ARG A 79 -7.425 4.627 6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -4.699 4.714 7.267 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -4.945 6.121 6.253 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.872 7.157 8.012 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.222 6.045 7.906 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -5.106 4.636 9.208 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -5.170 6.227 9.939 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.115 4.098 10.237 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.729 7.611 10.141 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.161 7.908 11.133 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -8.949 4.493 11.509 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.410 6.153 11.903 1.00 0.00 H new ATOM 865 N ILE A 80 -6.385 4.356 3.568 1.00 0.00 N ATOM 866 CA ILE A 80 -6.434 4.825 2.190 1.00 0.00 C ATOM 867 C ILE A 80 -7.776 4.493 1.546 1.00 0.00 C ATOM 868 O ILE A 80 -8.446 3.538 1.938 1.00 0.00 O ATOM 869 CB ILE A 80 -5.297 4.214 1.352 1.00 0.00 C ATOM 870 CG1 ILE A 80 -3.946 4.641 1.922 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.416 4.631 -0.108 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.779 3.911 1.306 1.00 0.00 C ATOM 0 H ILE A 80 -6.266 3.348 3.667 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.310 5.908 2.214 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.374 3.128 1.399 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -3.817 5.712 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -3.944 4.471 2.999 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.602 4.187 -0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.370 4.288 -0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.362 5.717 -0.182 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -1.851 4.263 1.757 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.885 2.841 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.756 4.101 0.233 1.00 0.00 H new ATOM 884 N ASP A 81 -8.162 5.289 0.555 1.00 0.00 N ATOM 885 CA ASP A 81 -9.423 5.081 -0.146 1.00 0.00 C ATOM 886 C ASP A 81 -9.178 4.584 -1.567 1.00 0.00 C ATOM 887 O ASP A 81 -8.592 5.288 -2.389 1.00 0.00 O ATOM 888 CB ASP A 81 -10.232 6.378 -0.178 1.00 0.00 C ATOM 889 CG ASP A 81 -11.713 6.131 -0.389 1.00 0.00 C ATOM 890 OD1 ASP A 81 -12.060 5.107 -1.014 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.525 6.960 0.072 1.00 0.00 O ATOM 0 H ASP A 81 -7.619 6.085 0.219 1.00 0.00 H new ATOM 0 HA ASP A 81 -9.990 4.322 0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.086 6.917 0.758 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -9.856 7.018 -0.976 1.00 0.00 H new ATOM 896 N PHE A 82 -9.631 3.367 -1.849 1.00 0.00 N ATOM 897 CA PHE A 82 -9.462 2.776 -3.170 1.00 0.00 C ATOM 898 C PHE A 82 -10.691 3.025 -4.039 1.00 0.00 C ATOM 899 O PHE A 82 -11.191 2.116 -4.702 1.00 0.00 O ATOM 900 CB PHE A 82 -9.199 1.274 -3.049 1.00 0.00 C ATOM 901 CG PHE A 82 -8.058 0.937 -2.133 1.00 0.00 C ATOM 902 CD1 PHE A 82 -8.272 0.752 -0.776 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.770 0.806 -2.628 1.00 0.00 C ATOM 904 CE1 PHE A 82 -7.223 0.440 0.070 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.718 0.495 -1.787 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.945 0.312 -0.437 1.00 0.00 C ATOM 0 H PHE A 82 -10.118 2.771 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.603 3.249 -3.647 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -10.102 0.783 -2.687 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.991 0.869 -4.039 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -9.270 0.853 -0.375 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -6.586 0.949 -3.683 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -7.403 0.297 1.125 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.719 0.395 -2.185 1.00 0.00 H new ATOM 0 HZ PHE A 82 -5.124 0.069 0.221 1.00 0.00 H new ATOM 916 N ASP A 83 -11.172 4.264 -4.031 1.00 0.00 N ATOM 917 CA ASP A 83 -12.341 4.638 -4.817 1.00 0.00 C ATOM 918 C ASP A 83 -12.292 6.114 -5.195 1.00 0.00 C ATOM 919 O ASP A 83 -13.329 6.755 -5.370 1.00 0.00 O ATOM 920 CB ASP A 83 -13.623 4.343 -4.035 1.00 0.00 C ATOM 921 CG ASP A 83 -14.777 3.956 -4.939 1.00 0.00 C ATOM 922 OD1 ASP A 83 -14.560 3.155 -5.871 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.900 4.456 -4.714 1.00 0.00 O ATOM 0 H ASP A 83 -10.769 5.027 -3.487 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.337 4.046 -5.732 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.435 3.537 -3.326 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.900 5.222 -3.453 1.00 0.00 H new ATOM 928 N LEU A 84 -11.081 6.649 -5.322 1.00 0.00 N ATOM 929 CA LEU A 84 -10.896 8.047 -5.678 1.00 0.00 C ATOM 930 C LEU A 84 -9.627 8.234 -6.504 1.00 0.00 C ATOM 931 O LEU A 84 -8.983 9.281 -6.441 1.00 0.00 O ATOM 932 CB LEU A 84 -10.834 8.918 -4.421 1.00 0.00 C ATOM 933 CG LEU A 84 -11.770 8.493 -3.287 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.344 9.133 -1.975 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.208 8.860 -3.619 1.00 0.00 C ATOM 0 H LEU A 84 -10.213 6.132 -5.183 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.751 8.356 -6.280 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.810 8.915 -4.046 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.069 9.946 -4.698 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.708 7.410 -3.176 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -12.021 8.819 -1.180 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.329 8.821 -1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.377 10.218 -2.072 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.860 8.551 -2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.286 9.938 -3.757 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.510 8.354 -4.536 1.00 0.00 H new ATOM 947 N TYR A 85 -9.273 7.213 -7.277 1.00 0.00 N ATOM 948 CA TYR A 85 -8.081 7.265 -8.114 1.00 0.00 C ATOM 949 C TYR A 85 -8.379 6.747 -9.517 1.00 0.00 C ATOM 950 O TYR A 85 -8.072 7.406 -10.511 1.00 0.00 O ATOM 951 CB TYR A 85 -6.955 6.444 -7.483 1.00 0.00 C ATOM 952 CG TYR A 85 -6.466 6.998 -6.164 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.847 8.240 -6.098 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.623 6.279 -4.986 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.400 8.750 -4.893 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.178 6.782 -3.778 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.567 8.018 -3.738 1.00 0.00 C ATOM 958 OH TYR A 85 -5.122 8.522 -2.537 1.00 0.00 O ATOM 0 H TYR A 85 -9.795 6.339 -7.341 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.765 8.305 -8.190 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.303 5.422 -7.331 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.118 6.396 -8.180 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.713 8.816 -7.002 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.101 5.311 -5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.922 9.718 -4.857 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.308 6.211 -2.871 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.318 7.882 -1.821 1.00 0.00 H new ATOM 968 N THR A 86 -8.980 5.564 -9.591 1.00 0.00 N ATOM 969 CA THR A 86 -9.321 4.956 -10.873 1.00 0.00 C ATOM 970 C THR A 86 -10.794 4.563 -10.914 1.00 0.00 C ATOM 971 O THR A 86 -11.176 3.629 -10.176 1.00 0.00 O ATOM 972 CB THR A 86 -8.445 3.729 -11.129 1.00 0.00 C ATOM 973 OG1 THR A 86 -8.775 3.127 -12.367 1.00 0.00 O ATOM 974 CG2 THR A 86 -8.572 2.670 -10.055 1.00 0.00 C ATOM 975 OXT THR A 86 -11.552 5.190 -11.682 1.00 0.00 O ATOM 0 H THR A 86 -9.241 5.007 -8.778 1.00 0.00 H new ATOM 0 HA THR A 86 -9.139 5.692 -11.656 1.00 0.00 H new ATOM 0 HB THR A 86 -7.420 4.100 -11.132 1.00 0.00 H new ATOM 0 HG1 THR A 86 -8.203 2.345 -12.513 1.00 0.00 H new ATOM 0 HG21 THR A 86 -7.925 1.827 -10.297 1.00 0.00 H new ATOM 0 HG22 THR A 86 -8.277 3.090 -9.093 1.00 0.00 H new ATOM 0 HG23 THR A 86 -9.606 2.330 -10.000 1.00 0.00 H new TER 983 THR A 86