USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 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 34 ASN :FLIP amide:sc= -2.32 F(o=-4.7!,f=-2.3) USER MOD Set 1.2: A 63 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 49 MET CE :methyl -160:sc= -0.485 (180deg=-1.32) USER MOD Set 2.2: A 64 CYS SG : rot -160:sc= -1.28 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+ 173:sc= 0.415 (180deg=0.395) USER MOD Single : A 35 THR OG1 : rot 180:sc= 1.19 USER MOD Single : A 41 TYR OH : rot 180:sc= -1.22 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 46 SER OG : rot 80:sc= 1.45 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.651 F(o=-1.6,f=-0.65) USER MOD Single : A 50 GLN : amide:sc= -3.9 K(o=-3.9,f=-5.4!) USER MOD Single : A 51 THR OG1 : rot 70:sc= 0.164 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 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= -0.184 K(o=-0.18,f=-2.2!) USER MOD Single : A 75 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 ASN : amide:sc= -0.0659 K(o=-0.066,f=-9.8!) USER MOD Single : A 77 SER OG : rot 120:sc= -0.276 USER MOD Single : A 78 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.111) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 THR OG1 : rot 25:sc= 0.304 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 25 -1.357 3.179 -15.233 1.00 0.00 N ATOM 2 CA ASP A 25 -2.369 3.514 -14.199 1.00 0.00 C ATOM 3 C ASP A 25 -1.705 3.923 -12.888 1.00 0.00 C ATOM 4 O ASP A 25 -0.484 3.845 -12.748 1.00 0.00 O ATOM 5 CB ASP A 25 -3.263 2.293 -13.979 1.00 0.00 C ATOM 6 CG ASP A 25 -4.412 2.232 -14.967 1.00 0.00 C ATOM 7 OD1 ASP A 25 -4.809 3.299 -15.482 1.00 0.00 O ATOM 8 OD2 ASP A 25 -4.915 1.118 -15.226 1.00 0.00 O ATOM 0 HA ASP A 25 -2.964 4.360 -14.543 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.664 1.387 -14.067 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.661 2.315 -12.964 1.00 0.00 H new ATOM 15 N VAL A 26 -2.517 4.360 -11.931 1.00 0.00 N ATOM 16 CA VAL A 26 -2.010 4.783 -10.632 1.00 0.00 C ATOM 17 C VAL A 26 -1.373 3.618 -9.881 1.00 0.00 C ATOM 18 O VAL A 26 -2.066 2.832 -9.234 1.00 0.00 O ATOM 19 CB VAL A 26 -3.129 5.387 -9.762 1.00 0.00 C ATOM 20 CG1 VAL A 26 -2.554 5.975 -8.481 1.00 0.00 C ATOM 21 CG2 VAL A 26 -3.903 6.442 -10.540 1.00 0.00 C ATOM 0 H VAL A 26 -3.530 4.430 -12.031 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.254 5.545 -10.823 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.820 4.589 -9.490 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.360 6.397 -7.880 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.051 5.191 -7.915 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.839 6.759 -8.730 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.689 6.856 -9.908 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.225 7.239 -10.846 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.350 5.987 -11.424 1.00 0.00 H new ATOM 31 N MET A 27 -0.051 3.516 -9.965 1.00 0.00 N ATOM 32 CA MET A 27 0.677 2.449 -9.287 1.00 0.00 C ATOM 33 C MET A 27 0.898 2.797 -7.820 1.00 0.00 C ATOM 34 O MET A 27 1.027 3.967 -7.461 1.00 0.00 O ATOM 35 CB MET A 27 2.016 2.195 -9.979 1.00 0.00 C ATOM 36 CG MET A 27 1.900 2.053 -11.488 1.00 0.00 C ATOM 37 SD MET A 27 3.353 1.282 -12.228 1.00 0.00 S ATOM 38 CE MET A 27 2.680 -0.304 -12.717 1.00 0.00 C ATOM 0 H MET A 27 0.538 4.158 -10.495 1.00 0.00 H new ATOM 0 HA MET A 27 0.079 1.539 -9.339 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.696 3.016 -9.750 1.00 0.00 H new ATOM 0 HB3 MET A 27 2.462 1.288 -9.570 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.018 1.459 -11.726 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.751 3.038 -11.931 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.460 -0.899 -13.192 1.00 0.00 H new ATOM 0 HE2 MET A 27 2.308 -0.829 -11.837 1.00 0.00 H new ATOM 0 HE3 MET A 27 1.862 -0.151 -13.420 1.00 0.00 H new ATOM 48 N TRP A 28 0.929 1.773 -6.974 1.00 0.00 N ATOM 49 CA TRP A 28 1.120 1.971 -5.542 1.00 0.00 C ATOM 50 C TRP A 28 2.238 1.081 -5.001 1.00 0.00 C ATOM 51 O TRP A 28 2.928 0.405 -5.759 1.00 0.00 O ATOM 52 CB TRP A 28 -0.185 1.686 -4.796 1.00 0.00 C ATOM 53 CG TRP A 28 -1.250 2.705 -5.059 1.00 0.00 C ATOM 54 CD1 TRP A 28 -1.983 2.849 -6.204 1.00 0.00 C ATOM 55 CD2 TRP A 28 -1.702 3.725 -4.162 1.00 0.00 C ATOM 56 NE1 TRP A 28 -2.861 3.897 -6.072 1.00 0.00 N ATOM 57 CE2 TRP A 28 -2.709 4.451 -4.828 1.00 0.00 C ATOM 58 CE3 TRP A 28 -1.355 4.096 -2.860 1.00 0.00 C ATOM 59 CZ2 TRP A 28 -3.369 5.524 -4.236 1.00 0.00 C ATOM 60 CZ3 TRP A 28 -2.010 5.161 -2.273 1.00 0.00 C ATOM 61 CH2 TRP A 28 -3.008 5.864 -2.960 1.00 0.00 C ATOM 0 H TRP A 28 0.824 0.798 -7.255 1.00 0.00 H new ATOM 0 HA TRP A 28 1.410 3.009 -5.381 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.554 0.702 -5.085 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.017 1.649 -3.725 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.886 2.230 -7.083 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.519 4.212 -6.785 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -0.588 3.559 -2.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.138 6.068 -4.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.748 5.457 -1.268 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.503 6.691 -2.473 1.00 0.00 H new ATOM 72 N GLU A 29 2.408 1.100 -3.682 1.00 0.00 N ATOM 73 CA GLU A 29 3.433 0.305 -3.013 1.00 0.00 C ATOM 74 C GLU A 29 2.986 -0.015 -1.587 1.00 0.00 C ATOM 75 O GLU A 29 2.157 0.698 -1.028 1.00 0.00 O ATOM 76 CB GLU A 29 4.763 1.066 -2.989 1.00 0.00 C ATOM 77 CG GLU A 29 5.906 0.322 -3.663 1.00 0.00 C ATOM 78 CD GLU A 29 6.921 1.257 -4.287 1.00 0.00 C ATOM 79 OE1 GLU A 29 7.011 2.421 -3.842 1.00 0.00 O ATOM 80 OE2 GLU A 29 7.629 0.826 -5.221 1.00 0.00 O ATOM 0 H GLU A 29 1.841 1.665 -3.049 1.00 0.00 H new ATOM 0 HA GLU A 29 3.575 -0.626 -3.562 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.629 2.030 -3.480 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.035 1.271 -1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.404 -0.312 -2.930 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.503 -0.336 -4.432 1.00 0.00 H new ATOM 87 N TYR A 30 3.523 -1.084 -0.999 1.00 0.00 N ATOM 88 CA TYR A 30 3.147 -1.461 0.362 1.00 0.00 C ATOM 89 C TYR A 30 4.334 -2.019 1.144 1.00 0.00 C ATOM 90 O TYR A 30 5.211 -2.679 0.583 1.00 0.00 O ATOM 91 CB TYR A 30 2.007 -2.485 0.337 1.00 0.00 C ATOM 92 CG TYR A 30 2.404 -3.844 -0.198 1.00 0.00 C ATOM 93 CD1 TYR A 30 3.226 -4.691 0.536 1.00 0.00 C ATOM 94 CD2 TYR A 30 1.952 -4.282 -1.436 1.00 0.00 C ATOM 95 CE1 TYR A 30 3.587 -5.933 0.051 1.00 0.00 C ATOM 96 CE2 TYR A 30 2.307 -5.524 -1.927 1.00 0.00 C ATOM 97 CZ TYR A 30 3.126 -6.345 -1.180 1.00 0.00 C ATOM 98 OH TYR A 30 3.482 -7.582 -1.666 1.00 0.00 O ATOM 0 H TYR A 30 4.211 -1.697 -1.437 1.00 0.00 H new ATOM 0 HA TYR A 30 2.808 -0.558 0.869 1.00 0.00 H new ATOM 0 HB2 TYR A 30 1.619 -2.605 1.349 1.00 0.00 H new ATOM 0 HB3 TYR A 30 1.193 -2.091 -0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 30 3.589 -4.373 1.502 1.00 0.00 H new ATOM 0 HD2 TYR A 30 1.312 -3.641 -2.025 1.00 0.00 H new ATOM 0 HE1 TYR A 30 4.228 -6.578 0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.945 -5.850 -2.891 1.00 0.00 H new ATOM 0 HH TYR A 30 3.072 -7.718 -2.546 1.00 0.00 H new ATOM 108 N LYS A 31 4.342 -1.757 2.448 1.00 0.00 N ATOM 109 CA LYS A 31 5.399 -2.236 3.331 1.00 0.00 C ATOM 110 C LYS A 31 4.795 -2.821 4.605 1.00 0.00 C ATOM 111 O LYS A 31 4.045 -2.148 5.311 1.00 0.00 O ATOM 112 CB LYS A 31 6.367 -1.102 3.680 1.00 0.00 C ATOM 113 CG LYS A 31 7.607 -1.566 4.425 1.00 0.00 C ATOM 114 CD LYS A 31 8.597 -0.428 4.620 1.00 0.00 C ATOM 115 CE LYS A 31 8.010 0.683 5.475 1.00 0.00 C ATOM 116 NZ LYS A 31 9.030 1.708 5.830 1.00 0.00 N ATOM 0 H LYS A 31 3.621 -1.210 2.919 1.00 0.00 H new ATOM 0 HA LYS A 31 5.955 -3.016 2.811 1.00 0.00 H new ATOM 0 HB2 LYS A 31 6.672 -0.601 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.844 -0.364 4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.320 -1.970 5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.084 -2.374 3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.503 -0.810 5.090 1.00 0.00 H new ATOM 0 HD3 LYS A 31 8.887 -0.026 3.649 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.189 1.159 4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 31 7.591 0.257 6.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.568 2.506 6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.740 1.287 6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.496 2.048 4.965 1.00 0.00 H new ATOM 130 N TRP A 32 5.117 -4.078 4.887 1.00 0.00 N ATOM 131 CA TRP A 32 4.593 -4.754 6.067 1.00 0.00 C ATOM 132 C TRP A 32 5.147 -4.141 7.349 1.00 0.00 C ATOM 133 O TRP A 32 4.393 -3.654 8.192 1.00 0.00 O ATOM 134 CB TRP A 32 4.931 -6.245 6.017 1.00 0.00 C ATOM 135 CG TRP A 32 4.534 -6.901 4.730 1.00 0.00 C ATOM 136 CD1 TRP A 32 5.339 -7.162 3.660 1.00 0.00 C ATOM 137 CD2 TRP A 32 3.230 -7.378 4.379 1.00 0.00 C ATOM 138 NE1 TRP A 32 4.616 -7.773 2.664 1.00 0.00 N ATOM 139 CE2 TRP A 32 3.319 -7.917 3.081 1.00 0.00 C ATOM 140 CE3 TRP A 32 1.996 -7.403 5.035 1.00 0.00 C ATOM 141 CZ2 TRP A 32 2.222 -8.473 2.428 1.00 0.00 C ATOM 142 CZ3 TRP A 32 0.908 -7.957 4.386 1.00 0.00 C ATOM 143 CH2 TRP A 32 1.027 -8.485 3.095 1.00 0.00 C ATOM 0 H TRP A 32 5.738 -4.649 4.314 1.00 0.00 H new ATOM 0 HA TRP A 32 3.510 -4.629 6.069 1.00 0.00 H new ATOM 0 HB2 TRP A 32 6.003 -6.372 6.166 1.00 0.00 H new ATOM 0 HB3 TRP A 32 4.432 -6.751 6.843 1.00 0.00 H new ATOM 0 HD1 TRP A 32 6.391 -6.923 3.604 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.985 -8.071 1.761 1.00 0.00 H new ATOM 0 HE3 TRP A 32 1.894 -6.997 6.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 2.311 -8.880 1.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -0.050 -7.983 4.884 1.00 0.00 H new ATOM 0 HH2 TRP A 32 0.158 -8.911 2.615 1.00 0.00 H new ATOM 154 N GLU A 33 6.466 -4.175 7.494 1.00 0.00 N ATOM 155 CA GLU A 33 7.116 -3.627 8.680 1.00 0.00 C ATOM 156 C GLU A 33 7.362 -2.129 8.530 1.00 0.00 C ATOM 157 O GLU A 33 7.832 -1.667 7.491 1.00 0.00 O ATOM 158 CB GLU A 33 8.439 -4.352 8.941 1.00 0.00 C ATOM 159 CG GLU A 33 8.486 -5.065 10.283 1.00 0.00 C ATOM 160 CD GLU A 33 9.072 -6.460 10.183 1.00 0.00 C ATOM 161 OE1 GLU A 33 8.337 -7.384 9.774 1.00 0.00 O ATOM 162 OE2 GLU A 33 10.263 -6.629 10.514 1.00 0.00 O ATOM 0 H GLU A 33 7.106 -4.575 6.808 1.00 0.00 H new ATOM 0 HA GLU A 33 6.451 -3.780 9.530 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.609 -5.079 8.146 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.255 -3.631 8.893 1.00 0.00 H new ATOM 0 HG2 GLU A 33 9.079 -4.476 10.983 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.478 -5.127 10.693 1.00 0.00 H new ATOM 169 N ASN A 34 7.045 -1.376 9.577 1.00 0.00 N ATOM 170 CA ASN A 34 7.232 0.070 9.566 1.00 0.00 C ATOM 171 C ASN A 34 8.617 0.441 10.092 1.00 0.00 C ATOM 172 O ASN A 34 8.751 1.274 10.989 1.00 0.00 O ATOM 173 CB ASN A 34 6.147 0.750 10.405 1.00 0.00 C ATOM 174 CG ASN A 34 6.279 2.261 10.417 1.00 0.00 C ATOM 175 OD1 ASN A 34 6.486 2.847 9.244 1.00 0.00 O flip ATOM 176 ND2 ASN A 34 6.194 2.895 11.469 1.00 0.00 N flip ATOM 0 H ASN A 34 6.657 -1.744 10.446 1.00 0.00 H new ATOM 0 HA ASN A 34 7.152 0.418 8.536 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.167 0.478 10.014 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.197 0.377 11.428 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.034 2.404 12.349 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.283 3.911 11.461 1.00 0.00 H new ATOM 183 N THR A 35 9.645 -0.188 9.530 1.00 0.00 N ATOM 184 CA THR A 35 11.018 0.071 9.942 1.00 0.00 C ATOM 185 C THR A 35 11.810 0.729 8.819 1.00 0.00 C ATOM 186 O THR A 35 11.311 0.895 7.707 1.00 0.00 O ATOM 187 CB THR A 35 11.705 -1.233 10.355 1.00 0.00 C ATOM 188 OG1 THR A 35 12.284 -1.877 9.234 1.00 0.00 O ATOM 189 CG2 THR A 35 10.772 -2.221 11.015 1.00 0.00 C ATOM 0 H THR A 35 9.552 -0.881 8.787 1.00 0.00 H new ATOM 0 HA THR A 35 10.988 0.750 10.794 1.00 0.00 H new ATOM 0 HB THR A 35 12.466 -0.936 11.077 1.00 0.00 H new ATOM 0 HG1 THR A 35 12.719 -2.707 9.522 1.00 0.00 H new ATOM 0 HG21 THR A 35 11.325 -3.122 11.281 1.00 0.00 H new ATOM 0 HG22 THR A 35 10.348 -1.776 11.915 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.969 -2.479 10.325 1.00 0.00 H new ATOM 197 N GLY A 36 13.055 1.083 9.114 1.00 0.00 N ATOM 198 CA GLY A 36 13.905 1.698 8.115 1.00 0.00 C ATOM 199 C GLY A 36 14.631 0.664 7.271 1.00 0.00 C ATOM 200 O GLY A 36 15.460 1.010 6.430 1.00 0.00 O ATOM 0 H GLY A 36 13.490 0.955 10.028 1.00 0.00 H new ATOM 0 HA2 GLY A 36 13.302 2.335 7.468 1.00 0.00 H new ATOM 0 HA3 GLY A 36 14.634 2.342 8.606 1.00 0.00 H new ATOM 204 N ASP A 37 14.316 -0.611 7.500 1.00 0.00 N ATOM 205 CA ASP A 37 14.940 -1.700 6.760 1.00 0.00 C ATOM 206 C ASP A 37 13.909 -2.459 5.930 1.00 0.00 C ATOM 207 O ASP A 37 14.230 -2.991 4.866 1.00 0.00 O ATOM 208 CB ASP A 37 15.641 -2.661 7.724 1.00 0.00 C ATOM 209 CG ASP A 37 16.888 -2.055 8.337 1.00 0.00 C ATOM 210 OD1 ASP A 37 17.529 -1.214 7.673 1.00 0.00 O ATOM 211 OD2 ASP A 37 17.224 -2.422 9.484 1.00 0.00 O ATOM 0 H ASP A 37 13.631 -0.912 8.194 1.00 0.00 H new ATOM 0 HA ASP A 37 15.677 -1.269 6.083 1.00 0.00 H new ATOM 0 HB2 ASP A 37 14.950 -2.944 8.518 1.00 0.00 H new ATOM 0 HB3 ASP A 37 15.907 -3.575 7.193 1.00 0.00 H new ATOM 216 N ALA A 38 12.667 -2.507 6.419 1.00 0.00 N ATOM 217 CA ALA A 38 11.589 -3.203 5.715 1.00 0.00 C ATOM 218 C ALA A 38 11.614 -2.901 4.218 1.00 0.00 C ATOM 219 O ALA A 38 11.663 -1.740 3.812 1.00 0.00 O ATOM 220 CB ALA A 38 10.238 -2.818 6.302 1.00 0.00 C ATOM 0 H ALA A 38 12.384 -2.073 7.298 1.00 0.00 H new ATOM 0 HA ALA A 38 11.744 -4.274 5.846 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.446 -3.344 5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 38 10.208 -3.092 7.357 1.00 0.00 H new ATOM 0 HB3 ALA A 38 10.091 -1.743 6.202 1.00 0.00 H new ATOM 226 N GLU A 39 11.577 -3.951 3.405 1.00 0.00 N ATOM 227 CA GLU A 39 11.594 -3.797 1.957 1.00 0.00 C ATOM 228 C GLU A 39 10.447 -2.907 1.498 1.00 0.00 C ATOM 229 O GLU A 39 9.687 -2.385 2.314 1.00 0.00 O ATOM 230 CB GLU A 39 11.504 -5.164 1.276 1.00 0.00 C ATOM 231 CG GLU A 39 12.834 -5.897 1.208 1.00 0.00 C ATOM 232 CD GLU A 39 13.526 -5.726 -0.129 1.00 0.00 C ATOM 233 OE1 GLU A 39 12.888 -5.997 -1.168 1.00 0.00 O ATOM 234 OE2 GLU A 39 14.707 -5.320 -0.139 1.00 0.00 O ATOM 0 H GLU A 39 11.535 -4.918 3.726 1.00 0.00 H new ATOM 0 HA GLU A 39 12.534 -3.324 1.674 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.785 -5.782 1.813 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.119 -5.033 0.265 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.487 -5.531 2.000 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.670 -6.958 1.395 1.00 0.00 H new ATOM 241 N LEU A 40 10.329 -2.736 0.190 1.00 0.00 N ATOM 242 CA LEU A 40 9.274 -1.904 -0.376 1.00 0.00 C ATOM 243 C LEU A 40 8.665 -2.551 -1.614 1.00 0.00 C ATOM 244 O LEU A 40 9.198 -2.432 -2.717 1.00 0.00 O ATOM 245 CB LEU A 40 9.823 -0.517 -0.725 1.00 0.00 C ATOM 246 CG LEU A 40 8.950 0.654 -0.272 1.00 0.00 C ATOM 247 CD1 LEU A 40 7.578 0.580 -0.922 1.00 0.00 C ATOM 248 CD2 LEU A 40 8.823 0.668 1.244 1.00 0.00 C ATOM 0 H LEU A 40 10.949 -3.161 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 40 8.489 -1.801 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 40 10.811 -0.410 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.955 -0.456 -1.805 1.00 0.00 H new ATOM 0 HG LEU A 40 9.428 1.582 -0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.971 1.421 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 40 7.686 0.619 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.091 -0.353 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.199 1.508 1.549 1.00 0.00 H new ATOM 0 HD22 LEU A 40 8.368 -0.264 1.580 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.812 0.770 1.691 1.00 0.00 H new ATOM 260 N TYR A 41 7.538 -3.229 -1.424 1.00 0.00 N ATOM 261 CA TYR A 41 6.847 -3.888 -2.527 1.00 0.00 C ATOM 262 C TYR A 41 5.528 -3.187 -2.819 1.00 0.00 C ATOM 263 O TYR A 41 5.310 -2.057 -2.390 1.00 0.00 O ATOM 264 CB TYR A 41 6.586 -5.360 -2.204 1.00 0.00 C ATOM 265 CG TYR A 41 7.724 -6.045 -1.479 1.00 0.00 C ATOM 266 CD1 TYR A 41 8.970 -6.184 -2.076 1.00 0.00 C ATOM 267 CD2 TYR A 41 7.549 -6.553 -0.200 1.00 0.00 C ATOM 268 CE1 TYR A 41 10.011 -6.812 -1.417 1.00 0.00 C ATOM 269 CE2 TYR A 41 8.584 -7.182 0.468 1.00 0.00 C ATOM 270 CZ TYR A 41 9.812 -7.308 -0.146 1.00 0.00 C ATOM 271 OH TYR A 41 10.845 -7.935 0.514 1.00 0.00 O ATOM 0 H TYR A 41 7.084 -3.337 -0.517 1.00 0.00 H new ATOM 0 HA TYR A 41 7.487 -3.831 -3.407 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.685 -5.433 -1.595 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.387 -5.895 -3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 41 9.129 -5.795 -3.071 1.00 0.00 H new ATOM 0 HD2 TYR A 41 6.588 -6.456 0.283 1.00 0.00 H new ATOM 0 HE1 TYR A 41 10.974 -6.913 -1.895 1.00 0.00 H new ATOM 0 HE2 TYR A 41 8.431 -7.572 1.464 1.00 0.00 H new ATOM 0 HH TYR A 41 10.540 -8.225 1.399 1.00 0.00 H new ATOM 281 N GLY A 42 4.646 -3.867 -3.542 1.00 0.00 N ATOM 282 CA GLY A 42 3.358 -3.295 -3.863 1.00 0.00 C ATOM 283 C GLY A 42 3.325 -2.502 -5.161 1.00 0.00 C ATOM 284 O GLY A 42 2.342 -1.805 -5.410 1.00 0.00 O ATOM 0 H GLY A 42 4.803 -4.805 -3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.623 -4.098 -3.924 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.051 -2.643 -3.046 1.00 0.00 H new ATOM 288 N PRO A 43 4.357 -2.578 -6.031 1.00 0.00 N ATOM 289 CA PRO A 43 4.354 -1.836 -7.296 1.00 0.00 C ATOM 290 C PRO A 43 3.361 -2.417 -8.295 1.00 0.00 C ATOM 291 O PRO A 43 3.719 -2.752 -9.424 1.00 0.00 O ATOM 292 CB PRO A 43 5.786 -1.987 -7.806 1.00 0.00 C ATOM 293 CG PRO A 43 6.267 -3.260 -7.207 1.00 0.00 C ATOM 294 CD PRO A 43 5.583 -3.386 -5.874 1.00 0.00 C ATOM 0 HA PRO A 43 4.051 -0.798 -7.162 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.817 -2.025 -8.895 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.407 -1.145 -7.499 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.026 -4.107 -7.849 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.350 -3.249 -7.088 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.350 -4.425 -5.640 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.210 -3.010 -5.065 1.00 0.00 H new ATOM 302 N PHE A 44 2.108 -2.528 -7.869 1.00 0.00 N ATOM 303 CA PHE A 44 1.051 -3.064 -8.712 1.00 0.00 C ATOM 304 C PHE A 44 -0.049 -2.027 -8.898 1.00 0.00 C ATOM 305 O PHE A 44 -0.106 -1.033 -8.172 1.00 0.00 O ATOM 306 CB PHE A 44 0.480 -4.344 -8.096 1.00 0.00 C ATOM 307 CG PHE A 44 1.529 -5.241 -7.494 1.00 0.00 C ATOM 308 CD1 PHE A 44 1.981 -5.029 -6.200 1.00 0.00 C ATOM 309 CD2 PHE A 44 2.065 -6.292 -8.221 1.00 0.00 C ATOM 310 CE1 PHE A 44 2.946 -5.849 -5.645 1.00 0.00 C ATOM 311 CE2 PHE A 44 3.030 -7.115 -7.671 1.00 0.00 C ATOM 312 CZ PHE A 44 3.471 -6.892 -6.379 1.00 0.00 C ATOM 0 H PHE A 44 1.800 -2.251 -6.937 1.00 0.00 H new ATOM 0 HA PHE A 44 1.469 -3.306 -9.689 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -0.243 -4.076 -7.326 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -0.062 -4.896 -8.863 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.575 -4.214 -5.619 1.00 0.00 H new ATOM 0 HD2 PHE A 44 1.724 -6.470 -9.230 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.289 -5.673 -4.636 1.00 0.00 H new ATOM 0 HE2 PHE A 44 3.439 -7.931 -8.249 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.225 -7.533 -5.946 1.00 0.00 H new ATOM 322 N THR A 45 -0.919 -2.256 -9.873 1.00 0.00 N ATOM 323 CA THR A 45 -2.012 -1.330 -10.150 1.00 0.00 C ATOM 324 C THR A 45 -2.873 -1.115 -8.912 1.00 0.00 C ATOM 325 O THR A 45 -3.136 -2.052 -8.159 1.00 0.00 O ATOM 326 CB THR A 45 -2.873 -1.855 -11.299 1.00 0.00 C ATOM 327 OG1 THR A 45 -3.684 -2.933 -10.867 1.00 0.00 O ATOM 328 CG2 THR A 45 -2.064 -2.333 -12.485 1.00 0.00 C ATOM 0 H THR A 45 -0.890 -3.072 -10.484 1.00 0.00 H new ATOM 0 HA THR A 45 -1.578 -0.372 -10.437 1.00 0.00 H new ATOM 0 HB THR A 45 -3.480 -1.007 -11.614 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.228 -3.254 -11.616 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.737 -2.692 -13.264 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.466 -1.509 -12.874 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.405 -3.143 -12.173 1.00 0.00 H new ATOM 336 N SER A 46 -3.315 0.126 -8.707 1.00 0.00 N ATOM 337 CA SER A 46 -4.156 0.458 -7.560 1.00 0.00 C ATOM 338 C SER A 46 -5.277 -0.563 -7.415 1.00 0.00 C ATOM 339 O SER A 46 -5.728 -0.861 -6.310 1.00 0.00 O ATOM 340 CB SER A 46 -4.742 1.862 -7.717 1.00 0.00 C ATOM 341 OG SER A 46 -5.167 2.381 -6.468 1.00 0.00 O ATOM 0 H SER A 46 -3.105 0.915 -9.319 1.00 0.00 H new ATOM 0 HA SER A 46 -3.540 0.435 -6.661 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.995 2.524 -8.154 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.585 1.832 -8.408 1.00 0.00 H new ATOM 0 HG SER A 46 -4.392 2.723 -5.975 1.00 0.00 H new ATOM 347 N ALA A 47 -5.708 -1.107 -8.548 1.00 0.00 N ATOM 348 CA ALA A 47 -6.759 -2.108 -8.568 1.00 0.00 C ATOM 349 C ALA A 47 -6.284 -3.392 -7.897 1.00 0.00 C ATOM 350 O ALA A 47 -7.014 -4.009 -7.119 1.00 0.00 O ATOM 351 CB ALA A 47 -7.186 -2.385 -10.000 1.00 0.00 C ATOM 0 H ALA A 47 -5.340 -0.867 -9.469 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.617 -1.728 -8.013 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.975 -3.137 -10.005 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.558 -1.466 -10.453 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.332 -2.751 -10.570 1.00 0.00 H new ATOM 357 N GLN A 48 -5.050 -3.783 -8.200 1.00 0.00 N ATOM 358 CA GLN A 48 -4.465 -4.987 -7.625 1.00 0.00 C ATOM 359 C GLN A 48 -4.261 -4.822 -6.122 1.00 0.00 C ATOM 360 O GLN A 48 -4.246 -5.801 -5.375 1.00 0.00 O ATOM 361 CB GLN A 48 -3.133 -5.309 -8.308 1.00 0.00 C ATOM 362 CG GLN A 48 -2.673 -6.746 -8.110 1.00 0.00 C ATOM 363 CD GLN A 48 -3.761 -7.768 -8.395 1.00 0.00 C ATOM 364 OE1 GLN A 48 -4.635 -7.462 -9.348 1.00 0.00 O flip ATOM 365 NE2 GLN A 48 -3.814 -8.823 -7.763 1.00 0.00 N flip ATOM 0 H GLN A 48 -4.436 -3.282 -8.842 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.154 -5.816 -7.790 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.226 -5.111 -9.376 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.366 -4.636 -7.924 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.821 -6.941 -8.761 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -2.326 -6.871 -7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.123 -9.019 -7.039 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.549 -9.501 -7.963 1.00 0.00 H new ATOM 374 N MET A 49 -4.119 -3.575 -5.686 1.00 0.00 N ATOM 375 CA MET A 49 -3.933 -3.278 -4.272 1.00 0.00 C ATOM 376 C MET A 49 -5.248 -3.448 -3.523 1.00 0.00 C ATOM 377 O MET A 49 -5.286 -4.026 -2.436 1.00 0.00 O ATOM 378 CB MET A 49 -3.405 -1.853 -4.088 1.00 0.00 C ATOM 379 CG MET A 49 -1.915 -1.715 -4.359 1.00 0.00 C ATOM 380 SD MET A 49 -0.909 -2.784 -3.311 1.00 0.00 S ATOM 381 CE MET A 49 -1.748 -2.611 -1.738 1.00 0.00 C ATOM 0 H MET A 49 -4.129 -2.754 -6.292 1.00 0.00 H new ATOM 0 HA MET A 49 -3.201 -3.975 -3.866 1.00 0.00 H new ATOM 0 HB2 MET A 49 -3.950 -1.184 -4.754 1.00 0.00 H new ATOM 0 HB3 MET A 49 -3.612 -1.527 -3.069 1.00 0.00 H new ATOM 0 HG2 MET A 49 -1.718 -1.950 -5.405 1.00 0.00 H new ATOM 0 HG3 MET A 49 -1.617 -0.678 -4.204 1.00 0.00 H new ATOM 0 HE1 MET A 49 -1.075 -2.904 -0.932 1.00 0.00 H new ATOM 0 HE2 MET A 49 -2.050 -1.573 -1.599 1.00 0.00 H new ATOM 0 HE3 MET A 49 -2.631 -3.250 -1.724 1.00 0.00 H new ATOM 391 N GLN A 50 -6.327 -2.955 -4.123 1.00 0.00 N ATOM 392 CA GLN A 50 -7.652 -3.064 -3.526 1.00 0.00 C ATOM 393 C GLN A 50 -8.011 -4.531 -3.318 1.00 0.00 C ATOM 394 O GLN A 50 -8.630 -4.895 -2.318 1.00 0.00 O ATOM 395 CB GLN A 50 -8.691 -2.378 -4.424 1.00 0.00 C ATOM 396 CG GLN A 50 -10.137 -2.745 -4.112 1.00 0.00 C ATOM 397 CD GLN A 50 -10.449 -2.743 -2.627 1.00 0.00 C ATOM 398 OE1 GLN A 50 -11.258 -3.541 -2.154 1.00 0.00 O ATOM 399 NE2 GLN A 50 -9.812 -1.846 -1.881 1.00 0.00 N ATOM 0 H GLN A 50 -6.309 -2.476 -5.023 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.648 -2.566 -2.556 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.576 -1.298 -4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.480 -2.634 -5.462 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -10.800 -2.042 -4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.350 -3.733 -4.520 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.149 -1.202 -2.313 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.986 -1.801 -0.877 1.00 0.00 H new ATOM 408 N THR A 51 -7.606 -5.368 -4.267 1.00 0.00 N ATOM 409 CA THR A 51 -7.872 -6.798 -4.189 1.00 0.00 C ATOM 410 C THR A 51 -7.191 -7.400 -2.963 1.00 0.00 C ATOM 411 O THR A 51 -7.850 -7.963 -2.087 1.00 0.00 O ATOM 412 CB THR A 51 -7.380 -7.495 -5.459 1.00 0.00 C ATOM 413 OG1 THR A 51 -8.022 -6.960 -6.604 1.00 0.00 O ATOM 414 CG2 THR A 51 -7.618 -8.990 -5.459 1.00 0.00 C ATOM 0 H THR A 51 -7.092 -5.080 -5.099 1.00 0.00 H new ATOM 0 HA THR A 51 -8.948 -6.947 -4.098 1.00 0.00 H new ATOM 0 HB THR A 51 -6.305 -7.317 -5.485 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.707 -6.045 -6.758 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.244 -9.418 -6.389 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.095 -9.442 -4.616 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.686 -9.188 -5.372 1.00 0.00 H new ATOM 422 N TRP A 52 -5.867 -7.268 -2.904 1.00 0.00 N ATOM 423 CA TRP A 52 -5.092 -7.791 -1.784 1.00 0.00 C ATOM 424 C TRP A 52 -5.608 -7.237 -0.460 1.00 0.00 C ATOM 425 O TRP A 52 -5.889 -7.990 0.473 1.00 0.00 O ATOM 426 CB TRP A 52 -3.616 -7.430 -1.952 1.00 0.00 C ATOM 427 CG TRP A 52 -2.842 -8.432 -2.751 1.00 0.00 C ATOM 428 CD1 TRP A 52 -2.875 -9.791 -2.617 1.00 0.00 C ATOM 429 CD2 TRP A 52 -1.918 -8.154 -3.807 1.00 0.00 C ATOM 430 NE1 TRP A 52 -2.026 -10.374 -3.527 1.00 0.00 N ATOM 431 CE2 TRP A 52 -1.428 -9.390 -4.269 1.00 0.00 C ATOM 432 CE3 TRP A 52 -1.458 -6.979 -4.407 1.00 0.00 C ATOM 433 CZ2 TRP A 52 -0.500 -9.482 -5.303 1.00 0.00 C ATOM 434 CZ3 TRP A 52 -0.537 -7.071 -5.433 1.00 0.00 C ATOM 435 CH2 TRP A 52 -0.067 -8.315 -5.872 1.00 0.00 C ATOM 0 H TRP A 52 -5.309 -6.803 -3.620 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.201 -8.876 -1.773 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.541 -6.456 -2.436 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.160 -7.332 -0.967 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -3.479 -10.328 -1.901 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.867 -11.376 -3.633 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -1.816 -6.016 -4.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -0.135 -10.440 -5.644 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -0.174 -6.169 -5.904 1.00 0.00 H new ATOM 0 HH2 TRP A 52 0.652 -8.354 -6.677 1.00 0.00 H new ATOM 446 N VAL A 53 -5.729 -5.916 -0.387 1.00 0.00 N ATOM 447 CA VAL A 53 -6.208 -5.253 0.819 1.00 0.00 C ATOM 448 C VAL A 53 -7.574 -5.792 1.239 1.00 0.00 C ATOM 449 O VAL A 53 -7.776 -6.165 2.394 1.00 0.00 O ATOM 450 CB VAL A 53 -6.295 -3.725 0.614 1.00 0.00 C ATOM 451 CG1 VAL A 53 -6.913 -3.042 1.824 1.00 0.00 C ATOM 452 CG2 VAL A 53 -4.916 -3.152 0.320 1.00 0.00 C ATOM 0 H VAL A 53 -5.501 -5.282 -1.152 1.00 0.00 H new ATOM 0 HA VAL A 53 -5.489 -5.463 1.611 1.00 0.00 H new ATOM 0 HB VAL A 53 -6.942 -3.534 -0.242 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -6.961 -1.967 1.650 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -7.919 -3.429 1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.302 -3.240 2.705 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.993 -2.074 0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -4.249 -3.361 1.157 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.517 -3.610 -0.585 1.00 0.00 H new ATOM 462 N SER A 54 -8.503 -5.831 0.294 1.00 0.00 N ATOM 463 CA SER A 54 -9.848 -6.327 0.565 1.00 0.00 C ATOM 464 C SER A 54 -9.861 -7.850 0.670 1.00 0.00 C ATOM 465 O SER A 54 -10.726 -8.427 1.328 1.00 0.00 O ATOM 466 CB SER A 54 -10.817 -5.872 -0.529 1.00 0.00 C ATOM 467 OG SER A 54 -12.015 -6.628 -0.497 1.00 0.00 O ATOM 0 H SER A 54 -8.352 -5.526 -0.667 1.00 0.00 H new ATOM 0 HA SER A 54 -10.170 -5.913 1.521 1.00 0.00 H new ATOM 0 HB2 SER A 54 -11.047 -4.815 -0.398 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.343 -5.977 -1.505 1.00 0.00 H new ATOM 0 HG SER A 54 -12.617 -6.317 -1.205 1.00 0.00 H new ATOM 473 N GLU A 55 -8.897 -8.496 0.019 1.00 0.00 N ATOM 474 CA GLU A 55 -8.803 -9.952 0.046 1.00 0.00 C ATOM 475 C GLU A 55 -8.511 -10.455 1.456 1.00 0.00 C ATOM 476 O GLU A 55 -8.849 -11.587 1.803 1.00 0.00 O ATOM 477 CB GLU A 55 -7.712 -10.432 -0.914 1.00 0.00 C ATOM 478 CG GLU A 55 -8.220 -10.735 -2.314 1.00 0.00 C ATOM 479 CD GLU A 55 -7.827 -12.120 -2.790 1.00 0.00 C ATOM 480 OE1 GLU A 55 -7.675 -13.020 -1.938 1.00 0.00 O ATOM 481 OE2 GLU A 55 -7.671 -12.305 -4.016 1.00 0.00 O ATOM 0 H GLU A 55 -8.172 -8.036 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 55 -9.763 -10.357 -0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -6.934 -9.671 -0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -7.248 -11.329 -0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -9.306 -10.644 -2.330 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.828 -9.991 -3.008 1.00 0.00 H new ATOM 488 N GLY A 56 -7.880 -9.609 2.265 1.00 0.00 N ATOM 489 CA GLY A 56 -7.553 -9.989 3.627 1.00 0.00 C ATOM 490 C GLY A 56 -6.073 -10.263 3.821 1.00 0.00 C ATOM 491 O GLY A 56 -5.646 -10.645 4.911 1.00 0.00 O ATOM 0 H GLY A 56 -7.590 -8.667 2.001 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -7.863 -9.194 4.306 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -8.121 -10.879 3.898 1.00 0.00 H new ATOM 495 N TYR A 57 -5.286 -10.068 2.766 1.00 0.00 N ATOM 496 CA TYR A 57 -3.846 -10.299 2.832 1.00 0.00 C ATOM 497 C TYR A 57 -3.209 -9.449 3.927 1.00 0.00 C ATOM 498 O TYR A 57 -2.243 -9.866 4.567 1.00 0.00 O ATOM 499 CB TYR A 57 -3.196 -9.985 1.483 1.00 0.00 C ATOM 500 CG TYR A 57 -3.047 -11.194 0.585 1.00 0.00 C ATOM 501 CD1 TYR A 57 -4.138 -12.000 0.285 1.00 0.00 C ATOM 502 CD2 TYR A 57 -1.815 -11.527 0.037 1.00 0.00 C ATOM 503 CE1 TYR A 57 -4.005 -13.105 -0.536 1.00 0.00 C ATOM 504 CE2 TYR A 57 -1.674 -12.629 -0.786 1.00 0.00 C ATOM 505 CZ TYR A 57 -2.772 -13.414 -1.068 1.00 0.00 C ATOM 506 OH TYR A 57 -2.635 -14.512 -1.886 1.00 0.00 O ATOM 0 H TYR A 57 -5.621 -9.751 1.856 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.682 -11.350 3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -3.793 -9.232 0.968 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -2.212 -9.548 1.656 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -5.106 -11.760 0.700 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -0.953 -10.915 0.257 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -4.863 -13.722 -0.759 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -0.709 -12.874 -1.206 1.00 0.00 H new ATOM 0 HH TYR A 57 -1.703 -14.588 -2.178 1.00 0.00 H new ATOM 516 N PHE A 58 -3.757 -8.256 4.138 1.00 0.00 N ATOM 517 CA PHE A 58 -3.242 -7.349 5.159 1.00 0.00 C ATOM 518 C PHE A 58 -4.248 -7.187 6.296 1.00 0.00 C ATOM 519 O PHE A 58 -4.979 -6.199 6.352 1.00 0.00 O ATOM 520 CB PHE A 58 -2.922 -5.976 4.555 1.00 0.00 C ATOM 521 CG PHE A 58 -2.433 -6.025 3.132 1.00 0.00 C ATOM 522 CD1 PHE A 58 -1.636 -7.070 2.690 1.00 0.00 C ATOM 523 CD2 PHE A 58 -2.772 -5.022 2.240 1.00 0.00 C ATOM 524 CE1 PHE A 58 -1.188 -7.112 1.383 1.00 0.00 C ATOM 525 CE2 PHE A 58 -2.326 -5.059 0.932 1.00 0.00 C ATOM 526 CZ PHE A 58 -1.533 -6.105 0.503 1.00 0.00 C ATOM 0 H PHE A 58 -4.556 -7.895 3.617 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.325 -7.783 5.557 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.817 -5.355 4.598 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.166 -5.488 5.170 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.362 -7.860 3.374 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.392 -4.201 2.570 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.569 -7.932 1.050 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -2.598 -4.270 0.246 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.183 -6.136 -0.518 1.00 0.00 H new ATOM 536 N PRO A 59 -4.297 -8.160 7.222 1.00 0.00 N ATOM 537 CA PRO A 59 -5.220 -8.117 8.361 1.00 0.00 C ATOM 538 C PRO A 59 -4.873 -7.003 9.341 1.00 0.00 C ATOM 539 O PRO A 59 -5.747 -6.471 10.027 1.00 0.00 O ATOM 540 CB PRO A 59 -5.042 -9.486 9.021 1.00 0.00 C ATOM 541 CG PRO A 59 -3.682 -9.933 8.611 1.00 0.00 C ATOM 542 CD PRO A 59 -3.459 -9.373 7.233 1.00 0.00 C ATOM 0 HA PRO A 59 -6.244 -7.914 8.048 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.125 -9.416 10.106 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.806 -10.188 8.688 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.926 -9.570 9.307 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.614 -11.021 8.606 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.409 -9.138 7.059 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.761 -10.078 6.458 1.00 0.00 H new ATOM 550 N ASP A 60 -3.593 -6.655 9.403 1.00 0.00 N ATOM 551 CA ASP A 60 -3.128 -5.605 10.299 1.00 0.00 C ATOM 552 C ASP A 60 -2.810 -4.321 9.531 1.00 0.00 C ATOM 553 O ASP A 60 -2.337 -3.344 10.111 1.00 0.00 O ATOM 554 CB ASP A 60 -1.888 -6.077 11.062 1.00 0.00 C ATOM 555 CG ASP A 60 -1.371 -5.036 12.036 1.00 0.00 C ATOM 556 OD1 ASP A 60 -0.552 -4.190 11.621 1.00 0.00 O ATOM 557 OD2 ASP A 60 -1.787 -5.067 13.214 1.00 0.00 O ATOM 0 H ASP A 60 -2.858 -7.086 8.842 1.00 0.00 H new ATOM 0 HA ASP A 60 -3.928 -5.388 11.007 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -2.127 -6.991 11.606 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -1.101 -6.326 10.350 1.00 0.00 H new ATOM 562 N GLY A 61 -3.069 -4.328 8.225 1.00 0.00 N ATOM 563 CA GLY A 61 -2.797 -3.157 7.414 1.00 0.00 C ATOM 564 C GLY A 61 -1.349 -3.089 6.972 1.00 0.00 C ATOM 565 O GLY A 61 -0.491 -3.775 7.529 1.00 0.00 O ATOM 0 H GLY A 61 -3.461 -5.121 7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -3.443 -3.168 6.536 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -3.044 -2.259 7.981 1.00 0.00 H new ATOM 569 N VAL A 62 -1.075 -2.263 5.968 1.00 0.00 N ATOM 570 CA VAL A 62 0.280 -2.115 5.456 1.00 0.00 C ATOM 571 C VAL A 62 0.596 -0.658 5.145 1.00 0.00 C ATOM 572 O VAL A 62 -0.302 0.179 5.053 1.00 0.00 O ATOM 573 CB VAL A 62 0.498 -2.952 4.182 1.00 0.00 C ATOM 574 CG1 VAL A 62 0.622 -4.425 4.526 1.00 0.00 C ATOM 575 CG2 VAL A 62 -0.633 -2.724 3.190 1.00 0.00 C ATOM 0 H VAL A 62 -1.772 -1.688 5.495 1.00 0.00 H new ATOM 0 HA VAL A 62 0.949 -2.473 6.238 1.00 0.00 H new ATOM 0 HB VAL A 62 1.429 -2.631 3.716 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.776 -5.000 3.613 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.470 -4.572 5.195 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.291 -4.762 5.018 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -0.460 -3.324 2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -1.580 -3.015 3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.670 -1.669 2.917 1.00 0.00 H new ATOM 585 N TYR A 63 1.881 -0.367 4.975 1.00 0.00 N ATOM 586 CA TYR A 63 2.323 0.983 4.663 1.00 0.00 C ATOM 587 C TYR A 63 2.212 1.242 3.166 1.00 0.00 C ATOM 588 O TYR A 63 3.152 0.993 2.412 1.00 0.00 O ATOM 589 CB TYR A 63 3.765 1.182 5.131 1.00 0.00 C ATOM 590 CG TYR A 63 3.912 2.235 6.203 1.00 0.00 C ATOM 591 CD1 TYR A 63 3.018 2.304 7.264 1.00 0.00 C ATOM 592 CD2 TYR A 63 4.944 3.162 6.153 1.00 0.00 C ATOM 593 CE1 TYR A 63 3.148 3.267 8.244 1.00 0.00 C ATOM 594 CE2 TYR A 63 5.082 4.128 7.131 1.00 0.00 C ATOM 595 CZ TYR A 63 4.182 4.177 8.174 1.00 0.00 C ATOM 596 OH TYR A 63 4.316 5.138 9.149 1.00 0.00 O ATOM 0 H TYR A 63 2.634 -1.051 5.049 1.00 0.00 H new ATOM 0 HA TYR A 63 1.682 1.693 5.186 1.00 0.00 H new ATOM 0 HB2 TYR A 63 4.150 0.235 5.509 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.381 1.458 4.275 1.00 0.00 H new ATOM 0 HD1 TYR A 63 2.208 1.592 7.323 1.00 0.00 H new ATOM 0 HD2 TYR A 63 5.650 3.128 5.337 1.00 0.00 H new ATOM 0 HE1 TYR A 63 2.444 3.308 9.062 1.00 0.00 H new ATOM 0 HE2 TYR A 63 5.891 4.841 7.079 1.00 0.00 H new ATOM 0 HH TYR A 63 5.095 5.698 8.951 1.00 0.00 H new ATOM 606 N CYS A 64 1.051 1.728 2.740 1.00 0.00 N ATOM 607 CA CYS A 64 0.810 2.004 1.330 1.00 0.00 C ATOM 608 C CYS A 64 1.417 3.339 0.906 1.00 0.00 C ATOM 609 O CYS A 64 1.545 4.262 1.710 1.00 0.00 O ATOM 610 CB CYS A 64 -0.691 1.998 1.038 1.00 0.00 C ATOM 611 SG CYS A 64 -1.313 0.419 0.414 1.00 0.00 S ATOM 0 H CYS A 64 0.263 1.939 3.352 1.00 0.00 H new ATOM 0 HA CYS A 64 1.294 1.216 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -1.229 2.254 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -0.912 2.777 0.309 1.00 0.00 H new ATOM 0 HG CYS A 64 -2.448 0.608 -0.190 1.00 0.00 H new ATOM 617 N ARG A 65 1.781 3.430 -0.370 1.00 0.00 N ATOM 618 CA ARG A 65 2.368 4.646 -0.923 1.00 0.00 C ATOM 619 C ARG A 65 2.353 4.601 -2.449 1.00 0.00 C ATOM 620 O ARG A 65 2.488 3.534 -3.045 1.00 0.00 O ATOM 621 CB ARG A 65 3.801 4.827 -0.413 1.00 0.00 C ATOM 622 CG ARG A 65 4.795 3.847 -1.016 1.00 0.00 C ATOM 623 CD ARG A 65 6.083 3.786 -0.207 1.00 0.00 C ATOM 624 NE ARG A 65 6.598 5.117 0.109 1.00 0.00 N ATOM 625 CZ ARG A 65 7.790 5.339 0.660 1.00 0.00 C ATOM 626 NH1 ARG A 65 8.592 4.323 0.952 1.00 0.00 N ATOM 627 NH2 ARG A 65 8.179 6.579 0.919 1.00 0.00 N ATOM 0 H ARG A 65 1.679 2.671 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 65 1.770 5.496 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.129 5.843 -0.631 1.00 0.00 H new ATOM 0 HB3 ARG A 65 3.808 4.716 0.671 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.346 2.855 -1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 65 5.022 4.142 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.904 3.238 0.718 1.00 0.00 H new ATOM 0 HD3 ARG A 65 6.836 3.230 -0.766 1.00 0.00 H new ATOM 0 HE ARG A 65 6.010 5.923 -0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.297 3.367 0.755 1.00 0.00 H new ATOM 0 HH12 ARG A 65 9.504 4.498 1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.566 7.363 0.696 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.092 6.750 1.341 1.00 0.00 H new ATOM 641 N LYS A 66 2.182 5.758 -3.076 1.00 0.00 N ATOM 642 CA LYS A 66 2.142 5.838 -4.528 1.00 0.00 C ATOM 643 C LYS A 66 3.549 5.924 -5.112 1.00 0.00 C ATOM 644 O LYS A 66 4.418 6.607 -4.570 1.00 0.00 O ATOM 645 CB LYS A 66 1.320 7.050 -4.958 1.00 0.00 C ATOM 646 CG LYS A 66 -0.165 6.757 -5.089 1.00 0.00 C ATOM 647 CD LYS A 66 -0.913 7.923 -5.714 1.00 0.00 C ATOM 648 CE LYS A 66 -1.669 8.728 -4.668 1.00 0.00 C ATOM 649 NZ LYS A 66 -0.997 10.021 -4.369 1.00 0.00 N ATOM 0 H LYS A 66 2.069 6.653 -2.600 1.00 0.00 H new ATOM 0 HA LYS A 66 1.673 4.931 -4.909 1.00 0.00 H new ATOM 0 HB2 LYS A 66 1.462 7.852 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 66 1.696 7.414 -5.914 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.308 5.864 -5.698 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -0.582 6.542 -4.105 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -0.208 8.572 -6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.612 7.549 -6.462 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -2.683 8.919 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -1.754 8.143 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -1.544 10.539 -3.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -0.039 9.839 -4.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -0.938 10.591 -5.237 1.00 0.00 H new ATOM 663 N LEU A 67 3.762 5.222 -6.220 1.00 0.00 N ATOM 664 CA LEU A 67 5.060 5.211 -6.885 1.00 0.00 C ATOM 665 C LEU A 67 5.345 6.550 -7.561 1.00 0.00 C ATOM 666 O LEU A 67 6.496 6.872 -7.858 1.00 0.00 O ATOM 667 CB LEU A 67 5.118 4.082 -7.918 1.00 0.00 C ATOM 668 CG LEU A 67 4.395 2.792 -7.518 1.00 0.00 C ATOM 669 CD1 LEU A 67 4.635 1.704 -8.550 1.00 0.00 C ATOM 670 CD2 LEU A 67 4.851 2.325 -6.145 1.00 0.00 C ATOM 0 H LEU A 67 3.051 4.652 -6.677 1.00 0.00 H new ATOM 0 HA LEU A 67 5.824 5.042 -6.126 1.00 0.00 H new ATOM 0 HB2 LEU A 67 4.690 4.444 -8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.164 3.847 -8.117 1.00 0.00 H new ATOM 0 HG LEU A 67 3.326 3.001 -7.475 1.00 0.00 H new ATOM 0 HD11 LEU A 67 4.114 0.795 -8.249 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.260 2.033 -9.519 1.00 0.00 H new ATOM 0 HD13 LEU A 67 5.704 1.502 -8.624 1.00 0.00 H new ATOM 0 HD21 LEU A 67 4.326 1.408 -5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 67 5.924 2.136 -6.163 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.630 3.096 -5.407 1.00 0.00 H new ATOM 682 N ASP A 68 4.292 7.326 -7.807 1.00 0.00 N ATOM 683 CA ASP A 68 4.434 8.627 -8.451 1.00 0.00 C ATOM 684 C ASP A 68 3.892 9.743 -7.554 1.00 0.00 C ATOM 685 O ASP A 68 2.678 9.907 -7.432 1.00 0.00 O ATOM 686 CB ASP A 68 3.692 8.629 -9.787 1.00 0.00 C ATOM 687 CG ASP A 68 4.191 9.711 -10.725 1.00 0.00 C ATOM 688 OD1 ASP A 68 3.918 10.900 -10.460 1.00 0.00 O ATOM 689 OD2 ASP A 68 4.856 9.368 -11.726 1.00 0.00 O ATOM 0 H ASP A 68 3.332 7.076 -7.570 1.00 0.00 H new ATOM 0 HA ASP A 68 5.494 8.810 -8.624 1.00 0.00 H new ATOM 0 HB2 ASP A 68 3.808 7.656 -10.265 1.00 0.00 H new ATOM 0 HB3 ASP A 68 2.626 8.771 -9.607 1.00 0.00 H new ATOM 694 N PRO A 69 4.779 10.528 -6.910 1.00 0.00 N ATOM 695 CA PRO A 69 6.237 10.369 -7.024 1.00 0.00 C ATOM 696 C PRO A 69 6.741 9.113 -6.318 1.00 0.00 C ATOM 697 O PRO A 69 6.057 8.559 -5.456 1.00 0.00 O ATOM 698 CB PRO A 69 6.784 11.622 -6.338 1.00 0.00 C ATOM 699 CG PRO A 69 5.724 12.014 -5.370 1.00 0.00 C ATOM 700 CD PRO A 69 4.416 11.640 -6.013 1.00 0.00 C ATOM 0 HA PRO A 69 6.555 10.260 -8.061 1.00 0.00 H new ATOM 0 HB2 PRO A 69 7.727 11.417 -5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.976 12.417 -7.059 1.00 0.00 H new ATOM 0 HG2 PRO A 69 5.853 11.497 -4.419 1.00 0.00 H new ATOM 0 HG3 PRO A 69 5.764 13.083 -5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 69 3.678 11.333 -5.272 1.00 0.00 H new ATOM 0 HD3 PRO A 69 3.986 12.476 -6.564 1.00 0.00 H new ATOM 708 N PRO A 70 7.949 8.646 -6.676 1.00 0.00 N ATOM 709 CA PRO A 70 8.544 7.450 -6.073 1.00 0.00 C ATOM 710 C PRO A 70 8.981 7.683 -4.631 1.00 0.00 C ATOM 711 O PRO A 70 9.899 8.459 -4.368 1.00 0.00 O ATOM 712 CB PRO A 70 9.759 7.172 -6.960 1.00 0.00 C ATOM 713 CG PRO A 70 10.123 8.498 -7.529 1.00 0.00 C ATOM 714 CD PRO A 70 8.829 9.248 -7.696 1.00 0.00 C ATOM 0 HA PRO A 70 7.835 6.623 -6.025 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.582 6.749 -6.383 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.520 6.456 -7.746 1.00 0.00 H new ATOM 0 HG2 PRO A 70 10.802 9.034 -6.866 1.00 0.00 H new ATOM 0 HG3 PRO A 70 10.635 8.385 -8.485 1.00 0.00 H new ATOM 0 HD2 PRO A 70 8.961 10.318 -7.532 1.00 0.00 H new ATOM 0 HD3 PRO A 70 8.422 9.127 -8.700 1.00 0.00 H new ATOM 722 N GLY A 71 8.318 7.004 -3.701 1.00 0.00 N ATOM 723 CA GLY A 71 8.653 7.150 -2.296 1.00 0.00 C ATOM 724 C GLY A 71 8.075 8.412 -1.687 1.00 0.00 C ATOM 725 O GLY A 71 8.766 9.422 -1.562 1.00 0.00 O ATOM 0 H GLY A 71 7.555 6.355 -3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 71 8.284 6.284 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 71 9.737 7.161 -2.184 1.00 0.00 H new ATOM 729 N GLY A 72 6.802 8.354 -1.306 1.00 0.00 N ATOM 730 CA GLY A 72 6.154 9.507 -0.708 1.00 0.00 C ATOM 731 C GLY A 72 4.682 9.272 -0.440 1.00 0.00 C ATOM 732 O GLY A 72 4.144 8.217 -0.775 1.00 0.00 O ATOM 0 H GLY A 72 6.209 7.530 -1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 72 6.655 9.756 0.227 1.00 0.00 H new ATOM 0 HA3 GLY A 72 6.267 10.366 -1.369 1.00 0.00 H new ATOM 736 N GLN A 73 4.031 10.259 0.169 1.00 0.00 N ATOM 737 CA GLN A 73 2.610 10.164 0.490 1.00 0.00 C ATOM 738 C GLN A 73 2.289 8.824 1.140 1.00 0.00 C ATOM 739 O GLN A 73 1.547 8.007 0.594 1.00 0.00 O ATOM 740 CB GLN A 73 1.770 10.356 -0.768 1.00 0.00 C ATOM 741 CG GLN A 73 0.641 11.361 -0.599 1.00 0.00 C ATOM 742 CD GLN A 73 0.966 12.711 -1.209 1.00 0.00 C ATOM 743 OE1 GLN A 73 2.093 12.955 -1.640 1.00 0.00 O ATOM 744 NE2 GLN A 73 -0.022 13.597 -1.246 1.00 0.00 N ATOM 0 H GLN A 73 4.467 11.137 0.451 1.00 0.00 H new ATOM 0 HA GLN A 73 2.367 10.955 1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 73 2.418 10.684 -1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 73 1.349 9.395 -1.064 1.00 0.00 H new ATOM 0 HG2 GLN A 73 -0.264 10.966 -1.061 1.00 0.00 H new ATOM 0 HG3 GLN A 73 0.428 11.488 0.462 1.00 0.00 H new ATOM 0 HE21 GLN A 73 -0.941 13.352 -0.877 1.00 0.00 H new ATOM 0 HE22 GLN A 73 0.138 14.523 -1.643 1.00 0.00 H new ATOM 753 N PHE A 74 2.859 8.616 2.311 1.00 0.00 N ATOM 754 CA PHE A 74 2.654 7.383 3.062 1.00 0.00 C ATOM 755 C PHE A 74 1.270 7.360 3.703 1.00 0.00 C ATOM 756 O PHE A 74 0.776 8.383 4.176 1.00 0.00 O ATOM 757 CB PHE A 74 3.733 7.228 4.137 1.00 0.00 C ATOM 758 CG PHE A 74 4.748 6.166 3.820 1.00 0.00 C ATOM 759 CD1 PHE A 74 4.353 4.939 3.312 1.00 0.00 C ATOM 760 CD2 PHE A 74 6.098 6.396 4.032 1.00 0.00 C ATOM 761 CE1 PHE A 74 5.286 3.961 3.020 1.00 0.00 C ATOM 762 CE2 PHE A 74 7.035 5.422 3.743 1.00 0.00 C ATOM 763 CZ PHE A 74 6.628 4.204 3.237 1.00 0.00 C ATOM 0 H PHE A 74 3.474 9.289 2.770 1.00 0.00 H new ATOM 0 HA PHE A 74 2.725 6.547 2.366 1.00 0.00 H new ATOM 0 HB2 PHE A 74 4.245 8.181 4.266 1.00 0.00 H new ATOM 0 HB3 PHE A 74 3.256 6.991 5.088 1.00 0.00 H new ATOM 0 HD1 PHE A 74 3.304 4.744 3.142 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.422 7.347 4.428 1.00 0.00 H new ATOM 0 HE1 PHE A 74 4.966 3.009 2.623 1.00 0.00 H new ATOM 0 HE2 PHE A 74 8.084 5.614 3.913 1.00 0.00 H new ATOM 0 HZ PHE A 74 7.359 3.441 3.011 1.00 0.00 H new ATOM 773 N TYR A 75 0.651 6.184 3.715 1.00 0.00 N ATOM 774 CA TYR A 75 -0.675 6.024 4.299 1.00 0.00 C ATOM 775 C TYR A 75 -1.024 4.547 4.458 1.00 0.00 C ATOM 776 O TYR A 75 -0.771 3.740 3.565 1.00 0.00 O ATOM 777 CB TYR A 75 -1.726 6.716 3.429 1.00 0.00 C ATOM 778 CG TYR A 75 -1.929 8.174 3.769 1.00 0.00 C ATOM 779 CD1 TYR A 75 -2.094 8.583 5.086 1.00 0.00 C ATOM 780 CD2 TYR A 75 -1.957 9.142 2.773 1.00 0.00 C ATOM 781 CE1 TYR A 75 -2.279 9.916 5.402 1.00 0.00 C ATOM 782 CE2 TYR A 75 -2.142 10.477 3.080 1.00 0.00 C ATOM 783 CZ TYR A 75 -2.302 10.858 4.395 1.00 0.00 C ATOM 784 OH TYR A 75 -2.487 12.186 4.705 1.00 0.00 O ATOM 0 H TYR A 75 1.047 5.328 3.327 1.00 0.00 H new ATOM 0 HA TYR A 75 -0.668 6.487 5.286 1.00 0.00 H new ATOM 0 HB2 TYR A 75 -1.431 6.633 2.383 1.00 0.00 H new ATOM 0 HB3 TYR A 75 -2.676 6.191 3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 75 -2.077 7.847 5.876 1.00 0.00 H new ATOM 0 HD2 TYR A 75 -1.832 8.847 1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 75 -2.405 10.218 6.431 1.00 0.00 H new ATOM 0 HE2 TYR A 75 -2.161 11.217 2.294 1.00 0.00 H new ATOM 0 HH TYR A 75 -2.477 12.718 3.882 1.00 0.00 H new ATOM 794 N ASN A 76 -1.606 4.202 5.603 1.00 0.00 N ATOM 795 CA ASN A 76 -1.990 2.822 5.878 1.00 0.00 C ATOM 796 C ASN A 76 -3.052 2.348 4.892 1.00 0.00 C ATOM 797 O ASN A 76 -4.084 2.994 4.718 1.00 0.00 O ATOM 798 CB ASN A 76 -2.513 2.693 7.310 1.00 0.00 C ATOM 799 CG ASN A 76 -2.676 1.247 7.736 1.00 0.00 C ATOM 800 OD1 ASN A 76 -2.749 0.346 6.900 1.00 0.00 O ATOM 801 ND2 ASN A 76 -2.736 1.018 9.042 1.00 0.00 N ATOM 0 H ASN A 76 -1.821 4.858 6.354 1.00 0.00 H new ATOM 0 HA ASN A 76 -1.107 2.194 5.763 1.00 0.00 H new ATOM 0 HB2 ASN A 76 -1.826 3.195 7.992 1.00 0.00 H new ATOM 0 HB3 ASN A 76 -3.473 3.204 7.391 1.00 0.00 H new ATOM 0 HD21 ASN A 76 -2.847 0.065 9.388 1.00 0.00 H new ATOM 0 HD22 ASN A 76 -2.671 1.795 9.700 1.00 0.00 H new ATOM 808 N SER A 77 -2.791 1.214 4.247 1.00 0.00 N ATOM 809 CA SER A 77 -3.724 0.650 3.275 1.00 0.00 C ATOM 810 C SER A 77 -5.127 0.526 3.864 1.00 0.00 C ATOM 811 O SER A 77 -6.120 0.564 3.138 1.00 0.00 O ATOM 812 CB SER A 77 -3.234 -0.721 2.804 1.00 0.00 C ATOM 813 OG SER A 77 -3.604 -1.739 3.718 1.00 0.00 O ATOM 0 H SER A 77 -1.940 0.667 4.380 1.00 0.00 H new ATOM 0 HA SER A 77 -3.770 1.328 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 77 -3.651 -0.941 1.821 1.00 0.00 H new ATOM 0 HB3 SER A 77 -2.150 -0.704 2.693 1.00 0.00 H new ATOM 0 HG SER A 77 -4.171 -2.397 3.263 1.00 0.00 H new ATOM 819 N LYS A 78 -5.200 0.376 5.182 1.00 0.00 N ATOM 820 CA LYS A 78 -6.480 0.246 5.867 1.00 0.00 C ATOM 821 C LYS A 78 -7.159 1.604 6.051 1.00 0.00 C ATOM 822 O LYS A 78 -8.265 1.683 6.584 1.00 0.00 O ATOM 823 CB LYS A 78 -6.286 -0.427 7.228 1.00 0.00 C ATOM 824 CG LYS A 78 -7.363 -1.446 7.564 1.00 0.00 C ATOM 825 CD LYS A 78 -7.017 -2.229 8.819 1.00 0.00 C ATOM 826 CE LYS A 78 -7.672 -3.600 8.820 1.00 0.00 C ATOM 827 NZ LYS A 78 -9.137 -3.516 8.563 1.00 0.00 N ATOM 0 H LYS A 78 -4.387 0.341 5.797 1.00 0.00 H new ATOM 0 HA LYS A 78 -7.126 -0.373 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 78 -5.314 -0.920 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 78 -6.268 0.339 8.003 1.00 0.00 H new ATOM 0 HG2 LYS A 78 -8.317 -0.937 7.703 1.00 0.00 H new ATOM 0 HG3 LYS A 78 -7.488 -2.134 6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 78 -5.935 -2.342 8.892 1.00 0.00 H new ATOM 0 HD3 LYS A 78 -7.339 -1.670 9.698 1.00 0.00 H new ATOM 0 HE2 LYS A 78 -7.205 -4.226 8.059 1.00 0.00 H new ATOM 0 HE3 LYS A 78 -7.499 -4.084 9.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 78 -9.579 -4.434 8.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 78 -9.555 -2.785 9.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 78 -9.301 -3.270 7.566 1.00 0.00 H new ATOM 841 N ARG A 79 -6.494 2.672 5.610 1.00 0.00 N ATOM 842 CA ARG A 79 -7.046 4.018 5.733 1.00 0.00 C ATOM 843 C ARG A 79 -7.080 4.734 4.383 1.00 0.00 C ATOM 844 O ARG A 79 -7.373 5.927 4.315 1.00 0.00 O ATOM 845 CB ARG A 79 -6.226 4.834 6.737 1.00 0.00 C ATOM 846 CG ARG A 79 -7.066 5.469 7.833 1.00 0.00 C ATOM 847 CD ARG A 79 -6.496 6.810 8.265 1.00 0.00 C ATOM 848 NE ARG A 79 -6.931 7.897 7.392 1.00 0.00 N ATOM 849 CZ ARG A 79 -6.788 9.187 7.686 1.00 0.00 C ATOM 850 NH1 ARG A 79 -6.224 9.556 8.830 1.00 0.00 N ATOM 851 NH2 ARG A 79 -7.212 10.112 6.835 1.00 0.00 N ATOM 0 H ARG A 79 -5.576 2.630 5.166 1.00 0.00 H new ATOM 0 HA ARG A 79 -8.071 3.927 6.092 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.477 4.187 7.193 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.688 5.617 6.203 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -8.088 5.604 7.478 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.113 4.799 8.691 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -6.804 7.022 9.289 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -5.407 6.758 8.264 1.00 0.00 H new ATOM 0 HE ARG A 79 -7.370 7.653 6.504 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -5.898 8.849 9.489 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -6.117 10.546 9.050 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -7.648 9.834 5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -7.102 11.101 7.060 1.00 0.00 H new ATOM 865 N ILE A 80 -6.779 4.004 3.310 1.00 0.00 N ATOM 866 CA ILE A 80 -6.780 4.580 1.972 1.00 0.00 C ATOM 867 C ILE A 80 -8.006 4.135 1.181 1.00 0.00 C ATOM 868 O ILE A 80 -8.577 3.076 1.443 1.00 0.00 O ATOM 869 CB ILE A 80 -5.507 4.189 1.197 1.00 0.00 C ATOM 870 CG1 ILE A 80 -4.268 4.710 1.924 1.00 0.00 C ATOM 871 CG2 ILE A 80 -5.555 4.730 -0.228 1.00 0.00 C ATOM 872 CD1 ILE A 80 -2.975 4.401 1.207 1.00 0.00 C ATOM 0 H ILE A 80 -6.532 3.015 3.344 1.00 0.00 H new ATOM 0 HA ILE A 80 -6.807 5.663 2.091 1.00 0.00 H new ATOM 0 HB ILE A 80 -5.453 3.102 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 80 -4.356 5.789 2.048 1.00 0.00 H new ATOM 0 HG13 ILE A 80 -4.233 4.276 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 80 -4.647 4.442 -0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 80 -6.422 4.318 -0.745 1.00 0.00 H new ATOM 0 HG23 ILE A 80 -5.631 5.817 -0.202 1.00 0.00 H new ATOM 0 HD11 ILE A 80 -2.137 4.800 1.779 1.00 0.00 H new ATOM 0 HD12 ILE A 80 -2.864 3.321 1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 80 -2.989 4.858 0.218 1.00 0.00 H new ATOM 884 N ASP A 81 -8.400 4.949 0.208 1.00 0.00 N ATOM 885 CA ASP A 81 -9.553 4.640 -0.630 1.00 0.00 C ATOM 886 C ASP A 81 -9.105 4.256 -2.036 1.00 0.00 C ATOM 887 O ASP A 81 -8.524 5.068 -2.756 1.00 0.00 O ATOM 888 CB ASP A 81 -10.503 5.838 -0.695 1.00 0.00 C ATOM 889 CG ASP A 81 -11.875 5.459 -1.215 1.00 0.00 C ATOM 890 OD1 ASP A 81 -11.980 4.431 -1.918 1.00 0.00 O ATOM 891 OD2 ASP A 81 -12.845 6.188 -0.919 1.00 0.00 O ATOM 0 H ASP A 81 -7.937 5.829 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 81 -10.080 3.795 -0.187 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.602 6.274 0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.073 6.605 -1.339 1.00 0.00 H new ATOM 896 N PHE A 82 -9.378 3.014 -2.420 1.00 0.00 N ATOM 897 CA PHE A 82 -9.000 2.524 -3.740 1.00 0.00 C ATOM 898 C PHE A 82 -10.161 2.642 -4.724 1.00 0.00 C ATOM 899 O PHE A 82 -10.258 1.872 -5.680 1.00 0.00 O ATOM 900 CB PHE A 82 -8.538 1.068 -3.656 1.00 0.00 C ATOM 901 CG PHE A 82 -7.400 0.850 -2.699 1.00 0.00 C ATOM 902 CD1 PHE A 82 -7.643 0.585 -1.361 1.00 0.00 C ATOM 903 CD2 PHE A 82 -6.087 0.907 -3.140 1.00 0.00 C ATOM 904 CE1 PHE A 82 -6.598 0.381 -0.480 1.00 0.00 C ATOM 905 CE2 PHE A 82 -5.038 0.705 -2.263 1.00 0.00 C ATOM 906 CZ PHE A 82 -5.294 0.440 -0.931 1.00 0.00 C ATOM 0 H PHE A 82 -9.859 2.329 -1.837 1.00 0.00 H new ATOM 0 HA PHE A 82 -8.177 3.141 -4.102 1.00 0.00 H new ATOM 0 HB2 PHE A 82 -9.380 0.446 -3.353 1.00 0.00 H new ATOM 0 HB3 PHE A 82 -8.236 0.734 -4.649 1.00 0.00 H new ATOM 0 HD1 PHE A 82 -8.661 0.537 -1.002 1.00 0.00 H new ATOM 0 HD2 PHE A 82 -5.881 1.112 -4.180 1.00 0.00 H new ATOM 0 HE1 PHE A 82 -6.801 0.176 0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 82 -4.019 0.754 -2.618 1.00 0.00 H new ATOM 0 HZ PHE A 82 -4.476 0.279 -0.244 1.00 0.00 H new ATOM 916 N ASP A 83 -11.038 3.612 -4.487 1.00 0.00 N ATOM 917 CA ASP A 83 -12.189 3.830 -5.355 1.00 0.00 C ATOM 918 C ASP A 83 -12.205 5.263 -5.878 1.00 0.00 C ATOM 919 O ASP A 83 -13.268 5.829 -6.134 1.00 0.00 O ATOM 920 CB ASP A 83 -13.488 3.535 -4.603 1.00 0.00 C ATOM 921 CG ASP A 83 -14.639 3.222 -5.539 1.00 0.00 C ATOM 922 OD1 ASP A 83 -14.600 2.161 -6.196 1.00 0.00 O ATOM 923 OD2 ASP A 83 -15.580 4.041 -5.616 1.00 0.00 O ATOM 0 H ASP A 83 -10.973 4.259 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 83 -12.109 3.150 -6.203 1.00 0.00 H new ATOM 0 HB2 ASP A 83 -13.331 2.692 -3.929 1.00 0.00 H new ATOM 0 HB3 ASP A 83 -13.749 4.393 -3.984 1.00 0.00 H new ATOM 928 N LEU A 84 -11.020 5.842 -6.036 1.00 0.00 N ATOM 929 CA LEU A 84 -10.893 7.205 -6.528 1.00 0.00 C ATOM 930 C LEU A 84 -9.651 7.355 -7.399 1.00 0.00 C ATOM 931 O LEU A 84 -9.057 8.432 -7.475 1.00 0.00 O ATOM 932 CB LEU A 84 -10.835 8.192 -5.360 1.00 0.00 C ATOM 933 CG LEU A 84 -11.733 7.847 -4.171 1.00 0.00 C ATOM 934 CD1 LEU A 84 -11.291 8.605 -2.930 1.00 0.00 C ATOM 935 CD2 LEU A 84 -13.187 8.153 -4.497 1.00 0.00 C ATOM 0 H LEU A 84 -10.132 5.385 -5.829 1.00 0.00 H new ATOM 0 HA LEU A 84 -11.770 7.427 -7.136 1.00 0.00 H new ATOM 0 HB2 LEU A 84 -9.805 8.256 -5.010 1.00 0.00 H new ATOM 0 HB3 LEU A 84 -11.109 9.181 -5.727 1.00 0.00 H new ATOM 0 HG LEU A 84 -11.643 6.780 -3.969 1.00 0.00 H new ATOM 0 HD11 LEU A 84 -11.942 8.346 -2.095 1.00 0.00 H new ATOM 0 HD12 LEU A 84 -10.263 8.336 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 84 -11.350 9.677 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 84 -13.813 7.902 -3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 84 -13.293 9.213 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 84 -13.498 7.563 -5.359 1.00 0.00 H new ATOM 947 N TYR A 85 -9.261 6.267 -8.055 1.00 0.00 N ATOM 948 CA TYR A 85 -8.091 6.272 -8.919 1.00 0.00 C ATOM 949 C TYR A 85 -8.342 5.449 -10.179 1.00 0.00 C ATOM 950 O TYR A 85 -8.039 5.886 -11.289 1.00 0.00 O ATOM 951 CB TYR A 85 -6.881 5.717 -8.167 1.00 0.00 C ATOM 952 CG TYR A 85 -6.495 6.533 -6.954 1.00 0.00 C ATOM 953 CD1 TYR A 85 -5.681 7.653 -7.074 1.00 0.00 C ATOM 954 CD2 TYR A 85 -6.946 6.184 -5.687 1.00 0.00 C ATOM 955 CE1 TYR A 85 -5.328 8.401 -5.967 1.00 0.00 C ATOM 956 CE2 TYR A 85 -6.597 6.926 -4.575 1.00 0.00 C ATOM 957 CZ TYR A 85 -5.788 8.034 -4.721 1.00 0.00 C ATOM 958 OH TYR A 85 -5.438 8.776 -3.616 1.00 0.00 O ATOM 0 H TYR A 85 -9.741 5.369 -8.003 1.00 0.00 H new ATOM 0 HA TYR A 85 -7.889 7.302 -9.215 1.00 0.00 H new ATOM 0 HB2 TYR A 85 -7.096 4.695 -7.854 1.00 0.00 H new ATOM 0 HB3 TYR A 85 -6.031 5.670 -8.848 1.00 0.00 H new ATOM 0 HD1 TYR A 85 -5.318 7.944 -8.049 1.00 0.00 H new ATOM 0 HD2 TYR A 85 -7.580 5.318 -5.569 1.00 0.00 H new ATOM 0 HE1 TYR A 85 -4.695 9.269 -6.078 1.00 0.00 H new ATOM 0 HE2 TYR A 85 -6.955 6.640 -3.597 1.00 0.00 H new ATOM 0 HH TYR A 85 -5.846 8.384 -2.816 1.00 0.00 H new ATOM 968 N THR A 86 -8.896 4.255 -9.997 1.00 0.00 N ATOM 969 CA THR A 86 -9.189 3.368 -11.116 1.00 0.00 C ATOM 970 C THR A 86 -10.556 3.679 -11.715 1.00 0.00 C ATOM 971 O THR A 86 -11.533 3.774 -10.942 1.00 0.00 O ATOM 972 CB THR A 86 -9.137 1.909 -10.660 1.00 0.00 C ATOM 973 OG1 THR A 86 -10.229 1.612 -9.808 1.00 0.00 O ATOM 974 CG2 THR A 86 -7.866 1.562 -9.916 1.00 0.00 C ATOM 975 OXT THR A 86 -10.640 3.827 -12.952 1.00 0.00 O ATOM 0 H THR A 86 -9.151 3.879 -9.084 1.00 0.00 H new ATOM 0 HA THR A 86 -8.433 3.530 -11.885 1.00 0.00 H new ATOM 0 HB THR A 86 -9.177 1.317 -11.574 1.00 0.00 H new ATOM 0 HG1 THR A 86 -10.968 2.228 -9.996 1.00 0.00 H new ATOM 0 HG21 THR A 86 -7.892 0.513 -9.620 1.00 0.00 H new ATOM 0 HG22 THR A 86 -7.007 1.735 -10.564 1.00 0.00 H new ATOM 0 HG23 THR A 86 -7.782 2.188 -9.027 1.00 0.00 H new TER 983 THR A 86