USER MOD reduce.3.24.130724 H: found=0, std=0, add=582, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 581 hydrogens (28 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 NoAdj-H: A 21 ASNHD21 : A 21 ASN ND2 : A 121 NAG C1 :(H bumps) USER MOD NoAdj-H: A 48 ASNHD21 : A 48 ASN ND2 : A 148 NAG C1 :(H bumps) USER MOD Set 1.1: A 59 ASN : amide:sc= -4.43! K(o=-4.4!,f=0.52) USER MOD Set 1.2: A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 HIS : no HD1:sc= 0.112 K(o=0.11,f=-3.8!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0.645 (180deg=0.645) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.564 X(o=-0.56,f=-0.073) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -1.39! K(o=-1.4!,f=-0.019) USER MOD Single : A 18 GLN : amide:sc= -0.804 K(o=-0.8,f=-0.13) USER MOD Single : A 22 GLN : amide:sc= -0.0341 K(o=-0.034,f=-1.4!) USER MOD Single : A 23 THR OG1 : rot -150:sc= 0.00462 USER MOD Single : A 24 SER OG : rot -12:sc= 0.987 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -3.71! K(o=-3.7!,f=-1) USER MOD Single : A 41 HIS : no HD1:sc= -4.67! C(o=-4.7!,f=-5.3!) USER MOD Single : A 44 GLN : amide:sc= -1.31 K(o=-1.3,f=-0.24) USER MOD Single : A 45 MET CE :methyl 149:sc= -13.4! (180deg=-17.1!) USER MOD Single : A 49 GLN : amide:sc= -0.0107 X(o=-0.011,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -6.02! C(o=-6!,f=-3.7!) USER MOD Single : A 63 SER OG : rot -31:sc= -13.8! USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 44:sc= 0.503 USER MOD Single : A 121 NAG O3 : rot 120:sc= 1.19 USER MOD Single : A 121 NAG O4 : rot 35:sc= -0.818 USER MOD Single : A 121 NAG O6 : rot 180:sc= 0.711 USER MOD Single : A 148 NAG O3 : rot -23:sc= 0.115 USER MOD Single : A 148 NAG O4 : rot 178:sc= 1.09 USER MOD Single : A 148 NAG O6 : rot 180:sc= 0.785 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.575 -10.363 27.663 1.00 0.00 N ATOM 2 CA HIS A 1 2.065 -9.127 28.263 1.00 0.00 C ATOM 3 C HIS A 1 2.391 -8.087 27.189 1.00 0.00 C ATOM 4 O HIS A 1 3.475 -7.519 27.146 1.00 0.00 O ATOM 5 CB HIS A 1 3.308 -9.370 29.119 1.00 0.00 C ATOM 6 CG HIS A 1 4.412 -10.023 28.337 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.361 -10.340 26.899 1.00 0.00 N ATOM 8 CD2 HIS A 1 5.608 -10.420 28.808 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.547 -10.909 26.624 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.359 -11.001 27.688 1.00 0.00 N ATOM 0 H1 HIS A 1 1.361 -11.052 28.412 1.00 0.00 H new ATOM 0 H2 HIS A 1 0.712 -10.166 27.118 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.302 -10.754 27.031 1.00 0.00 H new ATOM 0 HA HIS A 1 1.267 -8.749 28.903 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.662 -8.421 29.522 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.045 -9.999 29.969 1.00 0.00 H new ATOM 0 HD2 HIS A 1 5.954 -10.328 29.827 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.821 -11.259 25.640 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.301 -11.392 27.714 1.00 0.00 H new ATOM 20 N MET A 2 1.375 -7.881 26.332 1.00 0.00 N ATOM 21 CA MET A 2 1.451 -6.735 25.447 1.00 0.00 C ATOM 22 C MET A 2 0.106 -6.004 25.435 1.00 0.00 C ATOM 23 O MET A 2 -0.894 -6.484 25.954 1.00 0.00 O ATOM 24 CB MET A 2 1.821 -7.197 24.037 1.00 0.00 C ATOM 25 CG MET A 2 3.189 -7.878 24.002 1.00 0.00 C ATOM 26 SD MET A 2 3.102 -9.468 23.163 1.00 0.00 S ATOM 27 CE MET A 2 4.371 -9.166 21.923 1.00 0.00 C ATOM 0 H MET A 2 0.542 -8.463 26.243 1.00 0.00 H new ATOM 0 HA MET A 2 2.220 -6.049 25.803 1.00 0.00 H new ATOM 0 HB2 MET A 2 1.062 -7.888 23.670 1.00 0.00 H new ATOM 0 HB3 MET A 2 1.824 -6.340 23.363 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.906 -7.234 23.493 1.00 0.00 H new ATOM 0 HG3 MET A 2 3.554 -8.020 25.019 1.00 0.00 H new ATOM 0 HE1 MET A 2 4.476 -10.046 21.288 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.086 -8.309 21.312 1.00 0.00 H new ATOM 0 HE3 MET A 2 5.321 -8.960 22.417 1.00 0.00 H new ATOM 37 N GLU A 3 0.162 -4.812 24.814 1.00 0.00 N ATOM 38 CA GLU A 3 -0.866 -4.469 23.848 1.00 0.00 C ATOM 39 C GLU A 3 -2.217 -4.316 24.552 1.00 0.00 C ATOM 40 O GLU A 3 -2.697 -5.203 25.247 1.00 0.00 O ATOM 41 CB GLU A 3 -0.943 -5.539 22.756 1.00 0.00 C ATOM 42 CG GLU A 3 -1.846 -6.709 23.152 1.00 0.00 C ATOM 43 CD GLU A 3 -1.977 -7.683 21.980 1.00 0.00 C ATOM 44 OE1 GLU A 3 -1.209 -7.561 21.027 1.00 0.00 O ATOM 45 OE2 GLU A 3 -2.845 -8.552 22.034 1.00 0.00 O ATOM 0 H GLU A 3 0.881 -4.104 24.962 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.610 -3.519 23.379 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.317 -5.090 21.836 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.059 -5.912 22.544 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.431 -7.223 24.019 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.830 -6.339 23.441 1.00 0.00 H new ATOM 52 N PRO A 4 -2.801 -3.120 24.324 1.00 0.00 N ATOM 53 CA PRO A 4 -4.152 -2.994 23.808 1.00 0.00 C ATOM 54 C PRO A 4 -4.233 -3.442 22.349 1.00 0.00 C ATOM 55 O PRO A 4 -3.268 -3.374 21.598 1.00 0.00 O ATOM 56 CB PRO A 4 -4.482 -1.502 23.900 1.00 0.00 C ATOM 57 CG PRO A 4 -3.211 -0.785 24.374 1.00 0.00 C ATOM 58 CD PRO A 4 -2.144 -1.857 24.610 1.00 0.00 C ATOM 0 HA PRO A 4 -4.846 -3.617 24.373 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.802 -1.118 22.931 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.303 -1.332 24.597 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.874 -0.066 23.627 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.404 -0.227 25.290 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.283 -1.705 23.959 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.777 -1.828 25.636 1.00 0.00 H new ATOM 66 N VAL A 5 -5.449 -3.903 22.003 1.00 0.00 N ATOM 67 CA VAL A 5 -5.518 -4.984 21.025 1.00 0.00 C ATOM 68 C VAL A 5 -6.136 -4.570 19.673 1.00 0.00 C ATOM 69 O VAL A 5 -6.258 -5.389 18.770 1.00 0.00 O ATOM 70 CB VAL A 5 -6.295 -6.162 21.610 1.00 0.00 C ATOM 71 CG1 VAL A 5 -5.982 -7.452 20.852 1.00 0.00 C ATOM 72 CG2 VAL A 5 -6.018 -6.325 23.105 1.00 0.00 C ATOM 0 H VAL A 5 -6.341 -3.565 22.364 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.487 -5.268 20.813 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.358 -5.949 21.493 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.547 -8.276 21.287 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.260 -7.335 19.804 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.916 -7.666 20.923 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.586 -7.172 23.490 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.954 -6.501 23.261 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.316 -5.418 23.631 1.00 0.00 H new ATOM 82 N ASP A 6 -6.478 -3.268 19.582 1.00 0.00 N ATOM 83 CA ASP A 6 -7.382 -2.745 18.565 1.00 0.00 C ATOM 84 C ASP A 6 -8.015 -3.863 17.722 1.00 0.00 C ATOM 85 O ASP A 6 -8.454 -4.883 18.238 1.00 0.00 O ATOM 86 CB ASP A 6 -6.626 -1.724 17.734 1.00 0.00 C ATOM 87 CG ASP A 6 -6.340 -0.487 18.588 1.00 0.00 C ATOM 88 OD1 ASP A 6 -6.211 -0.629 19.803 1.00 0.00 O ATOM 89 OD2 ASP A 6 -6.248 0.604 18.028 1.00 0.00 O ATOM 0 H ASP A 6 -6.127 -2.555 20.221 1.00 0.00 H new ATOM 0 HA ASP A 6 -8.228 -2.250 19.042 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.692 -2.153 17.371 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -7.211 -1.447 16.857 1.00 0.00 H new ATOM 94 N PRO A 7 -8.060 -3.608 16.397 1.00 0.00 N ATOM 95 CA PRO A 7 -7.141 -4.208 15.442 1.00 0.00 C ATOM 96 C PRO A 7 -5.799 -3.475 15.396 1.00 0.00 C ATOM 97 O PRO A 7 -4.738 -4.034 15.646 1.00 0.00 O ATOM 98 CB PRO A 7 -7.829 -4.051 14.084 1.00 0.00 C ATOM 99 CG PRO A 7 -9.057 -3.153 14.294 1.00 0.00 C ATOM 100 CD PRO A 7 -9.142 -2.850 15.792 1.00 0.00 C ATOM 0 HA PRO A 7 -6.929 -5.242 15.713 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.148 -3.607 13.358 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.127 -5.023 13.690 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.963 -2.232 13.719 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.963 -3.652 13.950 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.031 -1.783 15.985 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.108 -3.149 16.200 1.00 0.00 H new ATOM 108 N CYS A 8 -5.940 -2.182 15.056 1.00 0.00 N ATOM 109 CA CYS A 8 -4.815 -1.463 14.489 1.00 0.00 C ATOM 110 C CYS A 8 -3.584 -1.593 15.386 1.00 0.00 C ATOM 111 O CYS A 8 -2.569 -2.143 14.984 1.00 0.00 O ATOM 112 CB CYS A 8 -5.179 0.010 14.314 1.00 0.00 C ATOM 113 SG CYS A 8 -3.753 1.112 14.475 1.00 0.00 S ATOM 0 H CYS A 8 -6.797 -1.639 15.164 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.580 -1.895 13.516 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.633 0.153 13.333 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.929 0.284 15.056 1.00 0.00 H new ATOM 118 N PHE A 9 -3.755 -1.050 16.609 1.00 0.00 N ATOM 119 CA PHE A 9 -2.649 -0.765 17.514 1.00 0.00 C ATOM 120 C PHE A 9 -1.380 -1.520 17.158 1.00 0.00 C ATOM 121 O PHE A 9 -0.322 -0.978 16.861 1.00 0.00 O ATOM 122 CB PHE A 9 -3.063 -1.091 18.943 1.00 0.00 C ATOM 123 CG PHE A 9 -2.039 -0.609 19.926 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.835 -1.367 20.150 1.00 0.00 C ATOM 125 CD2 PHE A 9 -2.250 0.617 20.651 1.00 0.00 C ATOM 126 CE1 PHE A 9 0.152 -0.903 21.089 1.00 0.00 C ATOM 127 CE2 PHE A 9 -1.265 1.085 21.590 1.00 0.00 C ATOM 128 CZ PHE A 9 -0.064 0.325 21.808 1.00 0.00 C ATOM 0 H PHE A 9 -4.669 -0.801 16.987 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.420 0.296 17.417 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.026 -0.628 19.160 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.195 -2.168 19.050 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.672 -2.288 19.611 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.152 1.188 20.489 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.053 -1.475 21.254 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.428 2.006 22.130 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.676 0.676 22.512 1.00 0.00 H new ATOM 138 N ARG A 10 -1.621 -2.823 17.226 1.00 0.00 N ATOM 139 CA ARG A 10 -0.559 -3.822 17.132 1.00 0.00 C ATOM 140 C ARG A 10 0.255 -3.779 15.816 1.00 0.00 C ATOM 141 O ARG A 10 1.180 -4.555 15.612 1.00 0.00 O ATOM 142 CB ARG A 10 -1.183 -5.199 17.281 1.00 0.00 C ATOM 143 CG ARG A 10 -0.383 -6.050 18.260 1.00 0.00 C ATOM 144 CD ARG A 10 -0.046 -7.412 17.658 1.00 0.00 C ATOM 145 NE ARG A 10 -1.254 -8.194 17.480 1.00 0.00 N ATOM 146 CZ ARG A 10 -1.757 -8.841 18.547 1.00 0.00 C ATOM 147 NH1 ARG A 10 -0.963 -9.590 19.306 1.00 0.00 N ATOM 148 NH2 ARG A 10 -3.050 -8.732 18.841 1.00 0.00 N ATOM 0 H ARG A 10 -2.553 -3.218 17.347 1.00 0.00 H new ATOM 0 HA ARG A 10 0.150 -3.596 17.929 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.211 -5.102 17.631 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.222 -5.693 16.310 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.537 -5.531 18.530 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.954 -6.186 19.179 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.455 -7.280 16.699 1.00 0.00 H new ATOM 0 HD3 ARG A 10 0.648 -7.944 18.309 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.710 -8.252 16.570 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.028 -9.674 19.079 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.345 -10.080 20.115 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.659 -8.158 18.258 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.432 -9.222 19.650 1.00 0.00 H new ATOM 162 N ALA A 11 -0.149 -2.832 14.957 1.00 0.00 N ATOM 163 CA ALA A 11 -0.478 -3.209 13.593 1.00 0.00 C ATOM 164 C ALA A 11 0.753 -3.685 12.798 1.00 0.00 C ATOM 165 O ALA A 11 0.632 -4.433 11.835 1.00 0.00 O ATOM 166 CB ALA A 11 -1.153 -2.016 12.910 1.00 0.00 C ATOM 0 H ALA A 11 -0.250 -1.841 15.178 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.159 -4.059 13.620 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.408 -2.281 11.884 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.061 -1.752 13.453 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.472 -1.165 12.907 1.00 0.00 H new ATOM 172 N ASN A 12 1.935 -3.216 13.249 1.00 0.00 N ATOM 173 CA ASN A 12 2.711 -2.314 12.417 1.00 0.00 C ATOM 174 C ASN A 12 2.642 -2.750 10.950 1.00 0.00 C ATOM 175 O ASN A 12 3.488 -3.483 10.453 1.00 0.00 O ATOM 176 CB ASN A 12 4.164 -2.314 12.894 1.00 0.00 C ATOM 177 CG ASN A 12 4.555 -0.916 13.377 1.00 0.00 C ATOM 178 OD1 ASN A 12 4.250 -0.507 14.491 1.00 0.00 O ATOM 179 ND2 ASN A 12 5.250 -0.220 12.461 1.00 0.00 N ATOM 0 H ASN A 12 2.349 -3.444 14.153 1.00 0.00 H new ATOM 0 HA ASN A 12 2.299 -1.308 12.498 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.291 -3.035 13.701 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.822 -2.625 12.083 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.566 0.727 12.672 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.461 -0.638 11.555 1.00 0.00 H new ATOM 186 N CYS A 13 1.576 -2.245 10.298 1.00 0.00 N ATOM 187 CA CYS A 13 1.660 -1.060 9.455 1.00 0.00 C ATOM 188 C CYS A 13 3.050 -0.412 9.496 1.00 0.00 C ATOM 189 O CYS A 13 3.456 0.213 10.467 1.00 0.00 O ATOM 190 CB CYS A 13 0.570 -0.072 9.871 1.00 0.00 C ATOM 191 SG CYS A 13 -1.066 -0.835 9.752 1.00 0.00 S ATOM 0 H CYS A 13 0.642 -2.652 10.347 1.00 0.00 H new ATOM 0 HA CYS A 13 1.500 -1.361 8.420 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.747 0.263 10.893 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.611 0.812 9.234 1.00 0.00 H new ATOM 196 N GLU A 14 3.737 -0.634 8.362 1.00 0.00 N ATOM 197 CA GLU A 14 4.838 0.245 8.011 1.00 0.00 C ATOM 198 C GLU A 14 4.467 1.700 8.308 1.00 0.00 C ATOM 199 O GLU A 14 4.903 2.288 9.291 1.00 0.00 O ATOM 200 CB GLU A 14 5.184 0.076 6.534 1.00 0.00 C ATOM 201 CG GLU A 14 5.998 1.254 5.997 1.00 0.00 C ATOM 202 CD GLU A 14 6.892 0.787 4.846 1.00 0.00 C ATOM 203 OE1 GLU A 14 6.772 -0.368 4.440 1.00 0.00 O ATOM 204 OE2 GLU A 14 7.697 1.585 4.368 1.00 0.00 O ATOM 0 H GLU A 14 3.551 -1.389 7.702 1.00 0.00 H new ATOM 0 HA GLU A 14 5.710 -0.019 8.610 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.748 -0.847 6.397 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.265 -0.023 5.956 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.329 2.043 5.653 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.608 1.679 6.794 1.00 0.00 H new ATOM 211 N TYR A 15 3.634 2.236 7.397 1.00 0.00 N ATOM 212 CA TYR A 15 2.796 3.339 7.818 1.00 0.00 C ATOM 213 C TYR A 15 1.899 2.859 8.961 1.00 0.00 C ATOM 214 O TYR A 15 2.320 2.143 9.861 1.00 0.00 O ATOM 215 CB TYR A 15 2.004 3.873 6.613 1.00 0.00 C ATOM 216 CG TYR A 15 1.850 5.366 6.674 1.00 0.00 C ATOM 217 CD1 TYR A 15 2.860 6.212 6.093 1.00 0.00 C ATOM 218 CD2 TYR A 15 0.701 5.966 7.305 1.00 0.00 C ATOM 219 CE1 TYR A 15 2.725 7.643 6.137 1.00 0.00 C ATOM 220 CE2 TYR A 15 0.562 7.397 7.350 1.00 0.00 C ATOM 221 CZ TYR A 15 1.575 8.235 6.766 1.00 0.00 C ATOM 222 OH TYR A 15 1.443 9.609 6.810 1.00 0.00 O ATOM 0 H TYR A 15 3.534 1.937 6.427 1.00 0.00 H new ATOM 0 HA TYR A 15 3.393 4.171 8.192 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.513 3.596 5.690 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.020 3.405 6.587 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.725 5.769 5.621 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.059 5.338 7.746 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.486 8.272 5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.302 7.842 7.822 1.00 0.00 H new ATOM 0 HH TYR A 15 0.609 9.843 7.269 1.00 0.00 H new ATOM 232 N GLN A 16 0.643 3.309 8.861 1.00 0.00 N ATOM 233 CA GLN A 16 -0.278 3.035 9.940 1.00 0.00 C ATOM 234 C GLN A 16 -1.455 2.197 9.445 1.00 0.00 C ATOM 235 O GLN A 16 -1.351 1.406 8.517 1.00 0.00 O ATOM 236 CB GLN A 16 -0.738 4.355 10.556 1.00 0.00 C ATOM 237 CG GLN A 16 -0.909 4.217 12.067 1.00 0.00 C ATOM 238 CD GLN A 16 -1.342 5.555 12.672 1.00 0.00 C ATOM 239 OE1 GLN A 16 -0.891 5.959 13.737 1.00 0.00 O ATOM 240 NE2 GLN A 16 -2.243 6.208 11.917 1.00 0.00 N ATOM 0 H GLN A 16 0.264 3.840 8.077 1.00 0.00 H new ATOM 0 HA GLN A 16 0.224 2.451 10.712 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.010 5.137 10.338 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.681 4.663 10.105 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.653 3.451 12.288 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.028 3.891 12.519 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.566 5.799 11.041 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.603 7.113 12.221 1.00 0.00 H new ATOM 249 N CYS A 17 -2.574 2.453 10.144 1.00 0.00 N ATOM 250 CA CYS A 17 -3.712 1.558 10.078 1.00 0.00 C ATOM 251 C CYS A 17 -4.813 2.183 9.216 1.00 0.00 C ATOM 252 O CYS A 17 -5.127 3.361 9.329 1.00 0.00 O ATOM 253 CB CYS A 17 -4.221 1.311 11.496 1.00 0.00 C ATOM 254 SG CYS A 17 -2.865 0.969 12.646 1.00 0.00 S ATOM 0 H CYS A 17 -2.702 3.264 10.749 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.419 0.610 9.626 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.778 2.183 11.839 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.915 0.471 11.492 1.00 0.00 H new ATOM 259 N GLN A 18 -5.372 1.316 8.352 1.00 0.00 N ATOM 260 CA GLN A 18 -6.825 1.229 8.300 1.00 0.00 C ATOM 261 C GLN A 18 -7.352 0.034 9.114 1.00 0.00 C ATOM 262 O GLN A 18 -7.385 -1.086 8.623 1.00 0.00 O ATOM 263 CB GLN A 18 -7.255 1.045 6.848 1.00 0.00 C ATOM 264 CG GLN A 18 -8.626 1.665 6.575 1.00 0.00 C ATOM 265 CD GLN A 18 -8.481 2.916 5.703 1.00 0.00 C ATOM 266 OE1 GLN A 18 -9.282 3.178 4.814 1.00 0.00 O ATOM 267 NE2 GLN A 18 -7.408 3.664 6.020 1.00 0.00 N ATOM 0 H GLN A 18 -4.865 0.700 7.716 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.234 2.146 8.724 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.514 1.499 6.190 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -7.284 -0.018 6.610 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.268 0.939 6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.109 1.924 7.517 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.789 3.373 6.777 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -7.214 4.522 5.503 1.00 0.00 H new ATOM 276 N PRO A 19 -7.770 0.343 10.372 1.00 0.00 N ATOM 277 CA PRO A 19 -8.407 -0.602 11.300 1.00 0.00 C ATOM 278 C PRO A 19 -9.674 -1.314 10.832 1.00 0.00 C ATOM 279 O PRO A 19 -10.561 -1.622 11.618 1.00 0.00 O ATOM 280 CB PRO A 19 -8.816 0.244 12.494 1.00 0.00 C ATOM 281 CG PRO A 19 -7.999 1.529 12.401 1.00 0.00 C ATOM 282 CD PRO A 19 -7.554 1.658 10.949 1.00 0.00 C ATOM 0 HA PRO A 19 -7.683 -1.400 11.465 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -9.884 0.459 12.472 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.615 -0.279 13.429 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -8.596 2.390 12.701 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.138 1.490 13.068 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -8.132 2.419 10.425 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.506 1.951 10.882 1.00 0.00 H new ATOM 290 N LEU A 20 -9.696 -1.545 9.517 1.00 0.00 N ATOM 291 CA LEU A 20 -10.391 -2.704 8.997 1.00 0.00 C ATOM 292 C LEU A 20 -10.764 -2.375 7.557 1.00 0.00 C ATOM 293 O LEU A 20 -10.269 -2.884 6.561 1.00 0.00 O ATOM 294 CB LEU A 20 -11.621 -3.044 9.848 1.00 0.00 C ATOM 295 CG LEU A 20 -12.654 -3.911 9.129 1.00 0.00 C ATOM 296 CD1 LEU A 20 -12.779 -5.278 9.804 1.00 0.00 C ATOM 297 CD2 LEU A 20 -14.011 -3.209 9.073 1.00 0.00 C ATOM 0 H LEU A 20 -9.249 -0.955 8.815 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.758 -3.591 9.032 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -11.294 -3.560 10.751 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -12.098 -2.117 10.166 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.311 -4.066 8.106 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.520 -5.878 9.276 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.815 -5.786 9.778 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -13.092 -5.145 10.840 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.729 -3.846 8.557 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -14.362 -3.014 10.086 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.911 -2.266 8.536 1.00 0.00 H new ATOM 309 N ASN A 21 -11.670 -1.412 7.629 1.00 0.00 N ATOM 310 CA ASN A 21 -12.743 -1.199 6.675 1.00 0.00 C ATOM 311 C ASN A 21 -12.270 -1.481 5.251 1.00 0.00 C ATOM 312 O ASN A 21 -11.143 -1.190 4.868 1.00 0.00 O ATOM 313 CB ASN A 21 -13.244 0.241 6.783 1.00 0.00 C ATOM 314 CG ASN A 21 -14.645 0.254 7.399 1.00 0.00 C ATOM 315 OD1 ASN A 21 -15.458 -0.635 7.178 1.00 0.00 O ATOM 316 ND2 ASN A 21 -14.864 1.323 8.186 1.00 0.00 N ATOM 0 H ASN A 21 -11.676 -0.729 8.387 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.556 -1.887 6.906 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.561 0.829 7.396 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.266 0.704 5.796 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -14.130 2.019 8.317 1.00 0.00 H new ATOM 322 N GLN A 22 -13.221 -2.067 4.502 1.00 0.00 N ATOM 323 CA GLN A 22 -13.512 -3.461 4.774 1.00 0.00 C ATOM 324 C GLN A 22 -12.425 -4.337 4.151 1.00 0.00 C ATOM 325 O GLN A 22 -12.691 -5.323 3.475 1.00 0.00 O ATOM 326 CB GLN A 22 -14.891 -3.829 4.227 1.00 0.00 C ATOM 327 CG GLN A 22 -15.007 -3.577 2.723 1.00 0.00 C ATOM 328 CD GLN A 22 -16.479 -3.393 2.346 1.00 0.00 C ATOM 329 OE1 GLN A 22 -17.385 -3.654 3.128 1.00 0.00 O ATOM 330 NE2 GLN A 22 -16.647 -2.928 1.095 1.00 0.00 N ATOM 0 H GLN A 22 -13.761 -1.625 3.758 1.00 0.00 H new ATOM 0 HA GLN A 22 -13.523 -3.628 5.851 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -15.092 -4.880 4.433 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -15.653 -3.250 4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -14.437 -2.690 2.448 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -14.581 -4.414 2.170 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -15.835 -2.736 0.509 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -17.587 -2.767 0.733 1.00 0.00 H new ATOM 339 N THR A 23 -11.184 -3.899 4.433 1.00 0.00 N ATOM 340 CA THR A 23 -10.079 -4.836 4.311 1.00 0.00 C ATOM 341 C THR A 23 -10.033 -5.880 5.428 1.00 0.00 C ATOM 342 O THR A 23 -9.614 -7.017 5.248 1.00 0.00 O ATOM 343 CB THR A 23 -8.753 -4.081 4.221 1.00 0.00 C ATOM 344 OG1 THR A 23 -8.950 -2.873 3.530 1.00 0.00 O ATOM 345 CG2 THR A 23 -7.677 -4.904 3.511 1.00 0.00 C ATOM 0 H THR A 23 -10.939 -2.954 4.730 1.00 0.00 H new ATOM 0 HA THR A 23 -10.247 -5.393 3.389 1.00 0.00 H new ATOM 0 HB THR A 23 -8.409 -3.886 5.237 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.126 -2.627 3.060 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.750 -4.332 3.468 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.506 -5.830 4.060 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.007 -5.138 2.499 1.00 0.00 H new ATOM 353 N SER A 24 -10.493 -5.398 6.579 1.00 0.00 N ATOM 354 CA SER A 24 -10.013 -5.910 7.828 1.00 0.00 C ATOM 355 C SER A 24 -8.487 -5.856 7.848 1.00 0.00 C ATOM 356 O SER A 24 -7.780 -6.368 6.989 1.00 0.00 O ATOM 357 CB SER A 24 -10.612 -7.275 8.084 1.00 0.00 C ATOM 358 OG SER A 24 -10.033 -8.276 7.286 1.00 0.00 O ATOM 0 H SER A 24 -11.192 -4.659 6.658 1.00 0.00 H new ATOM 0 HA SER A 24 -10.338 -5.292 8.664 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.483 -7.533 9.135 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.685 -7.239 7.894 1.00 0.00 H new ATOM 0 HG SER A 24 -9.487 -7.861 6.586 1.00 0.00 H new ATOM 364 N TYR A 25 -8.072 -5.180 8.925 1.00 0.00 N ATOM 365 CA TYR A 25 -7.406 -3.887 8.812 1.00 0.00 C ATOM 366 C TYR A 25 -6.048 -4.021 8.147 1.00 0.00 C ATOM 367 O TYR A 25 -5.361 -5.034 8.184 1.00 0.00 O ATOM 368 CB TYR A 25 -7.214 -3.317 10.229 1.00 0.00 C ATOM 369 CG TYR A 25 -6.348 -4.225 11.053 1.00 0.00 C ATOM 370 CD1 TYR A 25 -6.867 -5.472 11.552 1.00 0.00 C ATOM 371 CD2 TYR A 25 -4.986 -3.857 11.343 1.00 0.00 C ATOM 372 CE1 TYR A 25 -6.031 -6.347 12.331 1.00 0.00 C ATOM 373 CE2 TYR A 25 -4.146 -4.730 12.120 1.00 0.00 C ATOM 374 CZ TYR A 25 -4.670 -5.976 12.613 1.00 0.00 C ATOM 375 OH TYR A 25 -3.865 -6.816 13.356 1.00 0.00 O ATOM 0 H TYR A 25 -8.188 -5.511 9.883 1.00 0.00 H new ATOM 0 HA TYR A 25 -8.021 -3.227 8.200 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.760 -2.328 10.170 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.184 -3.194 10.712 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.888 -5.752 11.341 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.593 -2.921 10.975 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.425 -7.281 12.703 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.125 -4.450 12.333 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.976 -6.416 13.453 1.00 0.00 H new ATOM 385 N LEU A 26 -5.762 -2.867 7.539 1.00 0.00 N ATOM 386 CA LEU A 26 -4.835 -2.835 6.438 1.00 0.00 C ATOM 387 C LEU A 26 -3.691 -1.925 6.885 1.00 0.00 C ATOM 388 O LEU A 26 -3.622 -1.555 8.051 1.00 0.00 O ATOM 389 CB LEU A 26 -5.627 -2.351 5.213 1.00 0.00 C ATOM 390 CG LEU A 26 -5.343 -0.908 4.793 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.226 -0.849 3.750 1.00 0.00 C ATOM 392 CD2 LEU A 26 -6.610 -0.264 4.227 1.00 0.00 C ATOM 0 H LEU A 26 -6.159 -1.963 7.795 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.393 -3.791 6.158 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.406 -3.009 4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.692 -2.450 5.424 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.021 -0.358 5.677 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.045 0.189 3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.315 -1.276 4.168 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.521 -1.417 2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -6.395 0.763 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -6.948 -0.829 3.358 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.391 -0.267 4.988 1.00 0.00 H new ATOM 404 N CYS A 27 -2.798 -1.571 5.945 1.00 0.00 N ATOM 405 CA CYS A 27 -1.781 -0.634 6.394 1.00 0.00 C ATOM 406 C CYS A 27 -1.490 0.428 5.331 1.00 0.00 C ATOM 407 O CYS A 27 -1.367 0.159 4.142 1.00 0.00 O ATOM 408 CB CYS A 27 -0.520 -1.376 6.824 1.00 0.00 C ATOM 409 SG CYS A 27 -0.768 -2.301 8.362 1.00 0.00 S ATOM 0 H CYS A 27 -2.760 -1.883 4.975 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.165 -0.105 7.266 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.216 -2.062 6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.293 -0.662 6.957 1.00 0.00 H new ATOM 414 N VAL A 28 -1.385 1.653 5.879 1.00 0.00 N ATOM 415 CA VAL A 28 -2.029 2.805 5.256 1.00 0.00 C ATOM 416 C VAL A 28 -1.295 3.388 4.035 1.00 0.00 C ATOM 417 O VAL A 28 -1.846 4.176 3.278 1.00 0.00 O ATOM 418 CB VAL A 28 -2.090 3.923 6.281 1.00 0.00 C ATOM 419 CG1 VAL A 28 -2.595 5.207 5.633 1.00 0.00 C ATOM 420 CG2 VAL A 28 -2.942 3.569 7.497 1.00 0.00 C ATOM 0 H VAL A 28 -0.870 1.860 6.734 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.999 2.445 4.915 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.074 4.074 6.644 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.634 6.000 6.379 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -1.920 5.498 4.828 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.593 5.042 5.227 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.947 4.407 8.194 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.962 3.357 7.177 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -2.526 2.690 7.990 1.00 0.00 H new ATOM 430 N CYS A 29 -0.037 2.944 3.930 1.00 0.00 N ATOM 431 CA CYS A 29 1.085 3.628 3.327 1.00 0.00 C ATOM 432 C CYS A 29 0.718 4.429 2.084 1.00 0.00 C ATOM 433 O CYS A 29 -0.375 4.449 1.533 1.00 0.00 O ATOM 434 CB CYS A 29 2.140 2.597 2.898 1.00 0.00 C ATOM 435 SG CYS A 29 3.631 2.440 3.919 1.00 0.00 S ATOM 0 H CYS A 29 0.230 2.030 4.295 1.00 0.00 H new ATOM 0 HA CYS A 29 1.454 4.319 4.085 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.657 1.621 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.453 2.840 1.883 1.00 0.00 H new ATOM 440 N ALA A 30 1.836 5.042 1.707 1.00 0.00 N ATOM 441 CA ALA A 30 1.825 6.374 1.134 1.00 0.00 C ATOM 442 C ALA A 30 0.961 6.396 -0.129 1.00 0.00 C ATOM 443 O ALA A 30 1.451 6.243 -1.241 1.00 0.00 O ATOM 444 CB ALA A 30 3.257 6.777 0.782 1.00 0.00 C ATOM 0 H ALA A 30 2.765 4.630 1.791 1.00 0.00 H new ATOM 0 HA ALA A 30 1.409 7.076 1.857 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.258 7.778 0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 30 3.869 6.770 1.684 1.00 0.00 H new ATOM 0 HB3 ALA A 30 3.667 6.070 0.060 1.00 0.00 H new ATOM 450 N GLU A 31 -0.346 6.598 0.123 1.00 0.00 N ATOM 451 CA GLU A 31 -1.342 5.942 -0.696 1.00 0.00 C ATOM 452 C GLU A 31 -0.913 5.896 -2.162 1.00 0.00 C ATOM 453 O GLU A 31 -0.270 6.794 -2.692 1.00 0.00 O ATOM 454 CB GLU A 31 -2.654 6.703 -0.566 1.00 0.00 C ATOM 455 CG GLU A 31 -3.862 5.787 -0.734 1.00 0.00 C ATOM 456 CD GLU A 31 -4.988 6.530 -1.457 1.00 0.00 C ATOM 457 OE1 GLU A 31 -4.908 7.752 -1.570 1.00 0.00 O ATOM 458 OE2 GLU A 31 -5.933 5.877 -1.897 1.00 0.00 O ATOM 0 H GLU A 31 -0.713 7.193 0.866 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.461 4.914 -0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -2.698 7.187 0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.691 7.494 -1.315 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.579 4.899 -1.300 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -4.208 5.446 0.242 1.00 0.00 H new ATOM 465 N GLY A 32 -1.344 4.780 -2.770 1.00 0.00 N ATOM 466 CA GLY A 32 -0.470 4.122 -3.724 1.00 0.00 C ATOM 467 C GLY A 32 0.897 3.834 -3.096 1.00 0.00 C ATOM 468 O GLY A 32 1.944 4.028 -3.702 1.00 0.00 O ATOM 0 H GLY A 32 -2.251 4.338 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.925 3.190 -4.059 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.346 4.751 -4.605 1.00 0.00 H new ATOM 472 N PHE A 33 0.807 3.359 -1.842 1.00 0.00 N ATOM 473 CA PHE A 33 1.736 2.342 -1.392 1.00 0.00 C ATOM 474 C PHE A 33 1.013 1.412 -0.411 1.00 0.00 C ATOM 475 O PHE A 33 1.031 1.599 0.800 1.00 0.00 O ATOM 476 CB PHE A 33 2.932 2.990 -0.706 1.00 0.00 C ATOM 477 CG PHE A 33 4.129 3.129 -1.598 1.00 0.00 C ATOM 478 CD1 PHE A 33 4.854 1.961 -2.028 1.00 0.00 C ATOM 479 CD2 PHE A 33 4.588 4.434 -1.992 1.00 0.00 C ATOM 480 CE1 PHE A 33 6.046 2.099 -2.824 1.00 0.00 C ATOM 481 CE2 PHE A 33 5.782 4.576 -2.784 1.00 0.00 C ATOM 482 CZ PHE A 33 6.511 3.408 -3.198 1.00 0.00 C ATOM 0 H PHE A 33 0.119 3.659 -1.151 1.00 0.00 H new ATOM 0 HA PHE A 33 2.096 1.771 -2.248 1.00 0.00 H new ATOM 0 HB2 PHE A 33 2.642 3.976 -0.343 1.00 0.00 H new ATOM 0 HB3 PHE A 33 3.206 2.397 0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 33 4.502 0.978 -1.752 1.00 0.00 H new ATOM 0 HD2 PHE A 33 4.034 5.312 -1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 33 6.590 1.221 -3.140 1.00 0.00 H new ATOM 0 HE2 PHE A 33 6.130 5.559 -3.067 1.00 0.00 H new ATOM 0 HZ PHE A 33 7.408 3.513 -3.790 1.00 0.00 H new ATOM 492 N ALA A 34 0.376 0.406 -1.032 1.00 0.00 N ATOM 493 CA ALA A 34 -0.503 -0.477 -0.288 1.00 0.00 C ATOM 494 C ALA A 34 0.196 -1.833 -0.137 1.00 0.00 C ATOM 495 O ALA A 34 1.322 -2.009 -0.577 1.00 0.00 O ATOM 496 CB ALA A 34 -1.812 -0.610 -1.066 1.00 0.00 C ATOM 0 H ALA A 34 0.457 0.196 -2.027 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.724 -0.086 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.491 -1.270 -0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.272 0.372 -1.175 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.608 -1.027 -2.052 1.00 0.00 H new ATOM 502 N PRO A 35 -0.512 -2.795 0.499 1.00 0.00 N ATOM 503 CA PRO A 35 -0.076 -4.182 0.482 1.00 0.00 C ATOM 504 C PRO A 35 0.290 -4.665 -0.924 1.00 0.00 C ATOM 505 O PRO A 35 -0.528 -5.197 -1.666 1.00 0.00 O ATOM 506 CB PRO A 35 -1.241 -4.977 1.074 1.00 0.00 C ATOM 507 CG PRO A 35 -2.233 -3.954 1.650 1.00 0.00 C ATOM 508 CD PRO A 35 -1.738 -2.561 1.247 1.00 0.00 C ATOM 0 HA PRO A 35 0.839 -4.314 1.060 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -1.719 -5.590 0.309 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -0.890 -5.655 1.852 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.236 -4.132 1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -2.290 -4.043 2.735 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -2.478 -2.041 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.552 -1.940 2.123 1.00 0.00 H new ATOM 516 N ILE A 36 1.584 -4.435 -1.226 1.00 0.00 N ATOM 517 CA ILE A 36 2.374 -5.411 -1.954 1.00 0.00 C ATOM 518 C ILE A 36 1.921 -6.838 -1.583 1.00 0.00 C ATOM 519 O ILE A 36 1.193 -7.043 -0.619 1.00 0.00 O ATOM 520 CB ILE A 36 3.822 -5.093 -1.585 1.00 0.00 C ATOM 521 CG1 ILE A 36 4.860 -5.988 -2.262 1.00 0.00 C ATOM 522 CG2 ILE A 36 3.971 -5.037 -0.067 1.00 0.00 C ATOM 523 CD1 ILE A 36 5.698 -6.740 -1.242 1.00 0.00 C ATOM 0 H ILE A 36 2.088 -3.585 -0.973 1.00 0.00 H new ATOM 0 HA ILE A 36 2.253 -5.362 -3.036 1.00 0.00 H new ATOM 0 HB ILE A 36 4.045 -4.106 -1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.357 -6.700 -2.916 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.510 -5.381 -2.892 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.006 -4.810 0.189 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.319 -4.261 0.334 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.694 -6.000 0.362 1.00 0.00 H new ATOM 0 HD11 ILE A 36 6.425 -7.366 -1.759 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.221 -6.027 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 36 5.050 -7.367 -0.630 1.00 0.00 H new ATOM 535 N PRO A 37 2.388 -7.821 -2.390 1.00 0.00 N ATOM 536 CA PRO A 37 2.927 -9.059 -1.861 1.00 0.00 C ATOM 537 C PRO A 37 3.502 -8.946 -0.451 1.00 0.00 C ATOM 538 O PRO A 37 3.248 -7.997 0.279 1.00 0.00 O ATOM 539 CB PRO A 37 3.990 -9.450 -2.884 1.00 0.00 C ATOM 540 CG PRO A 37 3.602 -8.738 -4.192 1.00 0.00 C ATOM 541 CD PRO A 37 2.511 -7.719 -3.837 1.00 0.00 C ATOM 0 HA PRO A 37 2.145 -9.808 -1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.982 -9.144 -2.552 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.020 -10.531 -3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.466 -8.241 -4.632 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.237 -9.454 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.792 -6.711 -4.143 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.570 -7.953 -4.335 1.00 0.00 H new ATOM 549 N HIS A 38 4.271 -9.996 -0.107 1.00 0.00 N ATOM 550 CA HIS A 38 3.917 -10.838 1.033 1.00 0.00 C ATOM 551 C HIS A 38 2.885 -10.188 1.956 1.00 0.00 C ATOM 552 O HIS A 38 1.677 -10.361 1.848 1.00 0.00 O ATOM 553 CB HIS A 38 5.160 -11.302 1.812 1.00 0.00 C ATOM 554 CG HIS A 38 6.308 -10.329 1.836 1.00 0.00 C ATOM 555 ND1 HIS A 38 7.705 -10.688 2.113 1.00 0.00 N ATOM 556 CD2 HIS A 38 6.283 -9.001 1.622 1.00 0.00 C ATOM 557 CE1 HIS A 38 8.403 -9.544 2.048 1.00 0.00 C ATOM 558 NE2 HIS A 38 7.648 -8.469 1.764 1.00 0.00 N ATOM 0 H HIS A 38 5.123 -10.272 -0.595 1.00 0.00 H new ATOM 0 HA HIS A 38 3.441 -11.725 0.615 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.865 -11.515 2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.510 -12.240 1.380 1.00 0.00 H new ATOM 0 HD2 HIS A 38 5.404 -8.420 1.385 1.00 0.00 H new ATOM 0 HE1 HIS A 38 9.470 -9.492 2.209 1.00 0.00 H new ATOM 0 HE2 HIS A 38 7.953 -7.500 1.668 1.00 0.00 H new ATOM 566 N GLU A 39 3.501 -9.433 2.858 1.00 0.00 N ATOM 567 CA GLU A 39 2.893 -9.240 4.162 1.00 0.00 C ATOM 568 C GLU A 39 1.545 -8.527 4.009 1.00 0.00 C ATOM 569 O GLU A 39 1.366 -7.658 3.165 1.00 0.00 O ATOM 570 CB GLU A 39 3.815 -8.433 5.071 1.00 0.00 C ATOM 571 CG GLU A 39 5.231 -9.007 5.102 1.00 0.00 C ATOM 572 CD GLU A 39 5.483 -9.704 6.441 1.00 0.00 C ATOM 573 OE1 GLU A 39 4.850 -10.726 6.699 1.00 0.00 O ATOM 574 OE2 GLU A 39 6.310 -9.216 7.210 1.00 0.00 O ATOM 0 H GLU A 39 4.393 -8.959 2.715 1.00 0.00 H new ATOM 0 HA GLU A 39 2.730 -10.216 4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.850 -7.399 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.407 -8.419 6.082 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.364 -9.715 4.284 1.00 0.00 H new ATOM 0 HG3 GLU A 39 5.959 -8.209 4.955 1.00 0.00 H new ATOM 581 N PRO A 40 0.602 -8.950 4.882 1.00 0.00 N ATOM 582 CA PRO A 40 -0.491 -8.099 5.326 1.00 0.00 C ATOM 583 C PRO A 40 -0.008 -6.949 6.213 1.00 0.00 C ATOM 584 O PRO A 40 -0.384 -6.828 7.373 1.00 0.00 O ATOM 585 CB PRO A 40 -1.413 -9.016 6.134 1.00 0.00 C ATOM 586 CG PRO A 40 -0.742 -10.396 6.205 1.00 0.00 C ATOM 587 CD PRO A 40 0.557 -10.307 5.401 1.00 0.00 C ATOM 0 HA PRO A 40 -0.986 -7.638 4.471 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.572 -8.615 7.135 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.392 -9.089 5.661 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.537 -10.672 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.397 -11.164 5.795 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.423 -10.515 6.030 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.568 -11.037 4.592 1.00 0.00 H new ATOM 595 N HIS A 41 0.845 -6.119 5.589 1.00 0.00 N ATOM 596 CA HIS A 41 0.594 -4.686 5.700 1.00 0.00 C ATOM 597 C HIS A 41 0.935 -3.897 4.431 1.00 0.00 C ATOM 598 O HIS A 41 0.351 -2.864 4.127 1.00 0.00 O ATOM 599 CB HIS A 41 1.341 -4.106 6.905 1.00 0.00 C ATOM 600 CG HIS A 41 2.770 -4.566 6.974 1.00 0.00 C ATOM 601 ND1 HIS A 41 3.212 -5.967 7.011 1.00 0.00 N ATOM 602 CD2 HIS A 41 3.877 -3.803 7.009 1.00 0.00 C ATOM 603 CE1 HIS A 41 4.553 -5.929 7.058 1.00 0.00 C ATOM 604 NE2 HIS A 41 5.056 -4.683 7.068 1.00 0.00 N ATOM 0 H HIS A 41 1.659 -6.395 5.040 1.00 0.00 H new ATOM 0 HA HIS A 41 -0.481 -4.578 5.843 1.00 0.00 H new ATOM 0 HB2 HIS A 41 1.315 -3.017 6.854 1.00 0.00 H new ATOM 0 HB3 HIS A 41 0.825 -4.395 7.821 1.00 0.00 H new ATOM 0 HD2 HIS A 41 3.898 -2.723 6.996 1.00 0.00 H new ATOM 0 HE1 HIS A 41 5.169 -6.816 7.085 1.00 0.00 H new ATOM 0 HE2 HIS A 41 6.037 -4.408 7.108 1.00 0.00 H new ATOM 612 N ARG A 42 1.907 -4.462 3.720 1.00 0.00 N ATOM 613 CA ARG A 42 3.068 -3.657 3.399 1.00 0.00 C ATOM 614 C ARG A 42 2.681 -2.540 2.443 1.00 0.00 C ATOM 615 O ARG A 42 1.572 -2.451 1.933 1.00 0.00 O ATOM 616 CB ARG A 42 4.170 -4.483 2.749 1.00 0.00 C ATOM 617 CG ARG A 42 5.235 -4.904 3.755 1.00 0.00 C ATOM 618 CD ARG A 42 5.961 -6.176 3.315 1.00 0.00 C ATOM 619 NE ARG A 42 7.162 -6.365 4.105 1.00 0.00 N ATOM 620 CZ ARG A 42 8.092 -5.393 4.092 1.00 0.00 C ATOM 621 NH1 ARG A 42 8.618 -4.992 2.938 1.00 0.00 N ATOM 622 NH2 ARG A 42 8.486 -4.836 5.234 1.00 0.00 N ATOM 0 H ARG A 42 1.914 -5.421 3.374 1.00 0.00 H new ATOM 0 HA ARG A 42 3.442 -3.248 4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.735 -5.370 2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.634 -3.904 1.950 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.958 -4.097 3.878 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.771 -5.068 4.728 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.303 -7.037 3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.219 -6.109 2.258 1.00 0.00 H new ATOM 0 HE ARG A 42 7.298 -7.212 4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 42 8.316 -5.421 2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.323 -4.255 2.928 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.083 -5.146 6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.191 -4.099 5.225 1.00 0.00 H new ATOM 636 N CYS A 43 3.702 -1.694 2.264 1.00 0.00 N ATOM 637 CA CYS A 43 3.786 -0.900 1.069 1.00 0.00 C ATOM 638 C CYS A 43 4.918 -1.384 0.162 1.00 0.00 C ATOM 639 O CYS A 43 6.073 -1.493 0.556 1.00 0.00 O ATOM 640 CB CYS A 43 3.970 0.542 1.507 1.00 0.00 C ATOM 641 SG CYS A 43 4.605 0.780 3.190 1.00 0.00 S ATOM 0 H CYS A 43 4.462 -1.554 2.929 1.00 0.00 H new ATOM 0 HA CYS A 43 2.878 -0.991 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.651 1.030 0.809 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.010 1.052 1.425 1.00 0.00 H new ATOM 646 N GLN A 44 4.487 -1.663 -1.081 1.00 0.00 N ATOM 647 CA GLN A 44 5.405 -1.511 -2.192 1.00 0.00 C ATOM 648 C GLN A 44 4.628 -1.471 -3.494 1.00 0.00 C ATOM 649 O GLN A 44 4.203 -2.474 -4.054 1.00 0.00 O ATOM 650 CB GLN A 44 6.423 -2.632 -2.238 1.00 0.00 C ATOM 651 CG GLN A 44 7.286 -2.601 -3.504 1.00 0.00 C ATOM 652 CD GLN A 44 7.661 -4.023 -3.925 1.00 0.00 C ATOM 653 OE1 GLN A 44 7.709 -4.359 -5.102 1.00 0.00 O ATOM 654 NE2 GLN A 44 7.924 -4.826 -2.880 1.00 0.00 N ATOM 0 H GLN A 44 3.548 -1.981 -1.323 1.00 0.00 H new ATOM 0 HA GLN A 44 5.947 -0.575 -2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 44 7.069 -2.566 -1.362 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.905 -3.589 -2.181 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.744 -2.107 -4.310 1.00 0.00 H new ATOM 0 HG3 GLN A 44 8.189 -2.018 -3.323 1.00 0.00 H new ATOM 0 HE21 GLN A 44 7.860 -4.463 -1.929 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.188 -5.799 -3.038 1.00 0.00 H new ATOM 663 N MET A 45 4.494 -0.208 -3.915 1.00 0.00 N ATOM 664 CA MET A 45 3.176 0.358 -4.199 1.00 0.00 C ATOM 665 C MET A 45 2.099 -0.350 -3.358 1.00 0.00 C ATOM 666 O MET A 45 2.393 -0.933 -2.322 1.00 0.00 O ATOM 667 CB MET A 45 2.853 0.210 -5.693 1.00 0.00 C ATOM 668 CG MET A 45 3.716 1.070 -6.615 1.00 0.00 C ATOM 669 SD MET A 45 2.741 2.418 -7.308 1.00 0.00 S ATOM 670 CE MET A 45 3.520 2.536 -8.930 1.00 0.00 C ATOM 0 H MET A 45 5.274 0.433 -4.064 1.00 0.00 H new ATOM 0 HA MET A 45 3.186 1.416 -3.939 1.00 0.00 H new ATOM 0 HB2 MET A 45 2.972 -0.836 -5.976 1.00 0.00 H new ATOM 0 HB3 MET A 45 1.806 0.466 -5.853 1.00 0.00 H new ATOM 0 HG2 MET A 45 4.563 1.473 -6.060 1.00 0.00 H new ATOM 0 HG3 MET A 45 4.124 0.457 -7.419 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.785 2.868 -9.663 1.00 0.00 H new ATOM 0 HE2 MET A 45 4.340 3.253 -8.888 1.00 0.00 H new ATOM 0 HE3 MET A 45 3.906 1.559 -9.220 1.00 0.00 H new ATOM 680 N PHE A 46 0.856 -0.271 -3.862 1.00 0.00 N ATOM 681 CA PHE A 46 0.295 -1.481 -4.432 1.00 0.00 C ATOM 682 C PHE A 46 -0.449 -1.148 -5.728 1.00 0.00 C ATOM 683 O PHE A 46 -1.653 -0.919 -5.736 1.00 0.00 O ATOM 684 CB PHE A 46 -0.664 -2.127 -3.434 1.00 0.00 C ATOM 685 CG PHE A 46 -1.118 -3.474 -3.914 1.00 0.00 C ATOM 686 CD1 PHE A 46 -0.167 -4.413 -4.450 1.00 0.00 C ATOM 687 CD2 PHE A 46 -2.510 -3.838 -3.841 1.00 0.00 C ATOM 688 CE1 PHE A 46 -0.602 -5.707 -4.907 1.00 0.00 C ATOM 689 CE2 PHE A 46 -2.948 -5.131 -4.296 1.00 0.00 C ATOM 690 CZ PHE A 46 -1.992 -6.065 -4.829 1.00 0.00 C ATOM 0 H PHE A 46 0.265 0.560 -3.883 1.00 0.00 H new ATOM 0 HA PHE A 46 1.102 -2.179 -4.654 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -0.172 -2.229 -2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -1.529 -1.480 -3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 46 0.878 -4.145 -4.509 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -3.228 -3.137 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE A 46 0.115 -6.408 -5.308 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -3.992 -5.400 -4.238 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.319 -7.036 -5.171 1.00 0.00 H new ATOM 700 N CYS A 47 0.343 -1.134 -6.816 0.60 0.34 N ATOM 701 CA CYS A 47 0.067 -0.146 -7.849 0.80 0.59 C ATOM 702 C CYS A 47 -1.272 -0.393 -8.584 1.30 0.67 C ATOM 703 O CYS A 47 -1.644 0.369 -9.468 1.90 0.91 O ATOM 704 CB CYS A 47 1.221 -0.125 -8.853 0.60 0.04 C ATOM 705 SG CYS A 47 0.975 -1.214 -10.275 1.30 0.09 S ATOM 0 H CYS A 47 1.131 -1.759 -6.990 0.60 0.34 H new ATOM 0 HA CYS A 47 -0.025 0.821 -7.354 0.80 0.59 H new ATOM 0 HB2 CYS A 47 1.361 0.896 -9.209 0.60 0.04 H new ATOM 0 HB3 CYS A 47 2.140 -0.413 -8.342 0.60 0.04 H new ATOM 710 N ASN A 48 -1.973 -1.477 -8.186 1.70 0.68 N ATOM 711 CA ASN A 48 -3.417 -1.372 -8.070 2.30 0.15 C ATOM 712 C ASN A 48 -4.063 -1.597 -9.440 1.90 0.99 C ATOM 713 O ASN A 48 -3.478 -1.325 -10.480 2.30 0.81 O ATOM 714 CB ASN A 48 -3.799 0.005 -7.521 3.00 0.40 C ATOM 715 CG ASN A 48 -5.197 -0.057 -6.899 3.70 0.96 C ATOM 716 OD1 ASN A 48 -6.056 -0.822 -7.319 4.40 0.38 O ATOM 717 ND2 ASN A 48 -5.366 0.796 -5.874 4.10 0.67 N ATOM 0 H ASN A 48 -1.574 -2.386 -7.953 1.70 0.68 H new ATOM 0 HA ASN A 48 -3.779 -2.134 -7.380 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -3.072 0.324 -6.774 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -3.779 0.745 -8.321 3.00 0.40 H new ATOM 0 HD22 ASN A 48 -4.599 1.402 -5.583 4.10 0.67 H new ATOM 723 N GLN A 49 -5.307 -2.106 -9.366 2.00 0.52 N ATOM 724 CA GLN A 49 -5.498 -3.512 -9.665 2.00 0.59 C ATOM 725 C GLN A 49 -4.915 -3.833 -11.042 1.80 0.11 C ATOM 726 O GLN A 49 -5.213 -3.184 -12.037 2.20 0.31 O ATOM 727 CB GLN A 49 -6.990 -3.847 -9.636 2.20 0.61 C ATOM 728 CG GLN A 49 -7.663 -3.583 -10.985 2.70 0.04 C ATOM 729 CD GLN A 49 -9.136 -3.989 -10.922 3.40 0.16 C ATOM 730 OE1 GLN A 49 -9.482 -5.136 -10.667 3.70 0.55 O ATOM 731 NE2 GLN A 49 -9.973 -2.967 -11.174 4.00 0.27 N ATOM 0 H GLN A 49 -6.147 -1.586 -9.114 2.00 0.52 H new ATOM 0 HA GLN A 49 -4.984 -4.113 -8.915 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -7.121 -4.894 -9.364 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -7.480 -3.254 -8.864 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -7.579 -2.527 -11.242 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -7.156 -4.144 -11.770 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -9.599 -2.040 -11.378 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -10.982 -3.119 -11.161 4.00 0.27 H new ATOM 740 N THR A 50 -4.069 -4.879 -11.026 1.70 0.28 N ATOM 741 CA THR A 50 -2.655 -4.622 -10.826 1.80 0.04 C ATOM 742 C THR A 50 -2.219 -3.426 -11.679 1.50 0.34 C ATOM 743 O THR A 50 -1.600 -2.481 -11.204 2.20 0.08 O ATOM 744 CB THR A 50 -1.850 -5.863 -11.213 1.90 0.49 C ATOM 745 OG1 THR A 50 -2.426 -6.457 -12.348 2.20 0.18 O ATOM 746 CG2 THR A 50 -1.791 -6.887 -10.079 2.30 0.14 C ATOM 0 H THR A 50 -4.332 -5.857 -11.144 1.70 0.28 H new ATOM 0 HA THR A 50 -2.474 -4.391 -9.776 1.80 0.04 H new ATOM 0 HB THR A 50 -0.830 -5.544 -11.425 1.90 0.49 H new ATOM 0 HG1 THR A 50 -1.910 -7.252 -12.599 2.20 0.18 H new ATOM 0 HG21 THR A 50 -1.209 -7.751 -10.399 2.30 0.14 H new ATOM 0 HG22 THR A 50 -1.320 -6.436 -9.206 2.30 0.14 H new ATOM 0 HG23 THR A 50 -2.802 -7.205 -9.823 2.30 0.14 H new ATOM 754 N ALA A 51 -2.583 -3.549 -12.969 0.80 0.30 N ATOM 755 CA ALA A 51 -2.006 -2.642 -13.942 0.60 0.51 C ATOM 756 C ALA A 51 -1.968 -1.210 -13.399 0.60 0.98 C ATOM 757 O ALA A 51 -2.818 -0.775 -12.633 1.10 0.12 O ATOM 758 CB ALA A 51 -2.821 -2.688 -15.234 0.70 0.54 C ATOM 0 H ALA A 51 -3.242 -4.236 -13.336 0.80 0.30 H new ATOM 0 HA ALA A 51 -0.983 -2.957 -14.145 0.60 0.51 H new ATOM 0 HB1 ALA A 51 -2.385 -2.005 -15.964 0.70 0.54 H new ATOM 0 HB2 ALA A 51 -2.811 -3.702 -15.634 0.70 0.54 H new ATOM 0 HB3 ALA A 51 -3.849 -2.390 -15.027 0.70 0.54 H new ATOM 764 N CYS A 52 -0.916 -0.520 -13.870 0.70 0.27 N ATOM 765 CA CYS A 52 -0.060 0.174 -12.926 0.80 0.02 C ATOM 766 C CYS A 52 -0.163 1.699 -13.083 0.80 0.59 C ATOM 767 O CYS A 52 -0.515 2.406 -12.147 1.20 0.63 O ATOM 768 CB CYS A 52 1.376 -0.294 -13.141 0.90 0.08 C ATOM 769 SG CYS A 52 2.328 -0.474 -11.612 1.00 0.07 S ATOM 0 H CYS A 52 -0.655 -0.435 -14.852 0.70 0.27 H new ATOM 0 HA CYS A 52 -0.383 -0.061 -11.912 0.80 0.02 H new ATOM 0 HB2 CYS A 52 1.361 -1.251 -13.663 0.90 0.08 H new ATOM 0 HB3 CYS A 52 1.885 0.416 -13.793 0.90 0.08 H new ATOM 774 N PRO A 53 0.176 2.170 -14.309 0.60 0.92 N ATOM 775 CA PRO A 53 0.851 3.447 -14.510 0.70 0.78 C ATOM 776 C PRO A 53 -0.010 4.639 -14.137 0.80 0.36 C ATOM 777 O PRO A 53 -0.672 5.288 -14.938 1.60 0.16 O ATOM 778 CB PRO A 53 1.182 3.524 -15.993 0.90 0.47 C ATOM 779 CG PRO A 53 0.492 2.327 -16.643 0.90 0.25 C ATOM 780 CD PRO A 53 -0.077 1.444 -15.537 0.80 0.10 C ATOM 0 HA PRO A 53 1.732 3.490 -13.869 0.70 0.78 H new ATOM 0 HB2 PRO A 53 0.826 4.460 -16.424 0.90 0.47 H new ATOM 0 HB3 PRO A 53 2.259 3.488 -16.154 0.90 0.47 H new ATOM 0 HG2 PRO A 53 -0.304 2.662 -17.308 0.90 0.25 H new ATOM 0 HG3 PRO A 53 1.200 1.765 -17.251 0.90 0.25 H new ATOM 0 HD2 PRO A 53 -1.144 1.270 -15.680 0.80 0.10 H new ATOM 0 HD3 PRO A 53 0.406 0.467 -15.524 0.80 0.10 H new ATOM 788 N ALA A 54 0.090 4.836 -12.826 0.80 0.74 N ATOM 789 CA ALA A 54 0.606 6.107 -12.357 0.80 0.17 C ATOM 790 C ALA A 54 -0.394 7.233 -12.676 0.90 0.45 C ATOM 791 O ALA A 54 -1.486 6.995 -13.174 1.50 0.03 O ATOM 792 CB ALA A 54 1.985 6.317 -12.999 0.80 0.60 C ATOM 0 H ALA A 54 -0.167 4.164 -12.103 0.80 0.74 H new ATOM 0 HA ALA A 54 0.729 6.117 -11.274 0.80 0.17 H new ATOM 0 HB1 ALA A 54 2.401 7.268 -12.665 0.80 0.60 H new ATOM 0 HB2 ALA A 54 2.651 5.506 -12.704 0.80 0.60 H new ATOM 0 HB3 ALA A 54 1.883 6.327 -14.084 0.80 0.60 H new ATOM 798 N ASP A 55 0.060 8.470 -12.337 1.00 0.89 N ATOM 799 CA ASP A 55 -0.866 9.602 -12.194 1.20 0.54 C ATOM 800 C ASP A 55 -0.579 10.838 -13.065 1.10 0.35 C ATOM 801 O ASP A 55 -1.279 11.843 -13.025 1.50 0.77 O ATOM 802 CB ASP A 55 -0.976 10.092 -10.747 1.40 0.76 C ATOM 803 CG ASP A 55 -2.017 11.209 -10.655 2.10 0.63 C ATOM 804 OD1 ASP A 55 -3.035 11.122 -11.339 2.80 0.35 O ATOM 805 OD2 ASP A 55 -1.796 12.153 -9.897 2.60 0.63 O ATOM 0 H ASP A 55 1.040 8.695 -12.163 1.00 0.89 H new ATOM 0 HA ASP A 55 -1.798 9.161 -12.546 1.20 0.54 H new ATOM 0 HB2 ASP A 55 -1.257 9.266 -10.094 1.40 0.76 H new ATOM 0 HB3 ASP A 55 -0.008 10.455 -10.402 1.40 0.76 H new ATOM 810 N CYS A 56 0.495 10.694 -13.820 0.90 0.27 N ATOM 811 CA CYS A 56 0.473 10.130 -15.128 0.80 0.13 C ATOM 812 C CYS A 56 -0.936 9.906 -15.677 0.80 0.36 C ATOM 813 O CYS A 56 -1.391 10.484 -16.656 1.10 0.64 O ATOM 814 CB CYS A 56 1.256 8.838 -14.931 0.90 0.32 C ATOM 815 SG CYS A 56 2.793 8.909 -13.895 1.30 0.91 S ATOM 0 H CYS A 56 1.426 10.979 -13.517 0.90 0.27 H new ATOM 0 HA CYS A 56 0.904 10.787 -15.884 0.80 0.13 H new ATOM 0 HB2 CYS A 56 0.585 8.104 -14.485 0.90 0.32 H new ATOM 0 HB3 CYS A 56 1.532 8.460 -15.915 0.90 0.32 H new ATOM 820 N ASP A 57 -1.542 9.007 -14.912 0.80 0.86 N ATOM 821 CA ASP A 57 -2.962 8.770 -14.880 1.00 0.02 C ATOM 822 C ASP A 57 -3.577 8.554 -16.268 0.90 0.37 C ATOM 823 O ASP A 57 -3.141 9.096 -17.276 1.00 0.63 O ATOM 824 CB ASP A 57 -3.590 9.900 -14.083 1.10 0.65 C ATOM 825 CG ASP A 57 -4.409 10.869 -14.956 1.60 0.57 C ATOM 826 OD1 ASP A 57 -3.973 11.159 -16.069 2.20 0.68 O ATOM 827 OD2 ASP A 57 -5.460 11.332 -14.523 2.00 0.24 O ATOM 0 H ASP A 57 -1.026 8.402 -14.273 0.80 0.86 H new ATOM 0 HA ASP A 57 -3.174 7.823 -14.383 1.00 0.02 H new ATOM 0 HB2 ASP A 57 -4.236 9.479 -13.313 1.10 0.65 H new ATOM 0 HB3 ASP A 57 -2.805 10.456 -13.571 1.10 0.65 H new ATOM 832 N PRO A 58 -4.633 7.712 -16.235 1.00 0.69 N ATOM 833 CA PRO A 58 -5.987 8.109 -16.597 1.20 0.26 C ATOM 834 C PRO A 58 -6.611 9.149 -15.655 1.20 0.12 C ATOM 835 O PRO A 58 -6.944 10.255 -16.062 1.50 0.35 O ATOM 836 CB PRO A 58 -6.813 6.819 -16.545 1.40 0.82 C ATOM 837 CG PRO A 58 -5.874 5.691 -16.094 1.50 0.09 C ATOM 838 CD PRO A 58 -4.492 6.311 -15.877 1.30 0.12 C ATOM 0 HA PRO A 58 -5.970 8.587 -17.577 1.20 0.26 H new ATOM 0 HB2 PRO A 58 -7.647 6.925 -15.851 1.40 0.82 H new ATOM 0 HB3 PRO A 58 -7.239 6.596 -17.523 1.40 0.82 H new ATOM 0 HG2 PRO A 58 -6.238 5.232 -15.175 1.50 0.09 H new ATOM 0 HG3 PRO A 58 -5.829 4.904 -16.847 1.50 0.09 H new ATOM 0 HD2 PRO A 58 -4.171 6.201 -14.841 1.30 0.12 H new ATOM 0 HD3 PRO A 58 -3.741 5.821 -16.497 1.30 0.12 H new ATOM 846 N ASN A 59 -6.775 8.710 -14.388 1.10 0.19 N ATOM 847 CA ASN A 59 -7.340 9.574 -13.381 1.30 0.75 C ATOM 848 C ASN A 59 -6.310 9.948 -12.322 1.30 0.77 C ATOM 849 O ASN A 59 -5.830 11.066 -12.190 1.70 0.30 O ATOM 850 CB ASN A 59 -8.536 8.868 -12.722 1.50 0.73 C ATOM 851 CG ASN A 59 -8.638 7.344 -12.932 1.90 0.62 C ATOM 852 OD1 ASN A 59 -9.438 6.855 -13.720 2.70 0.22 O ATOM 853 ND2 ASN A 59 -7.776 6.643 -12.176 2.00 0.84 N ATOM 0 H ASN A 59 -6.523 7.777 -14.062 1.10 0.19 H new ATOM 0 HA ASN A 59 -7.668 10.495 -13.863 1.30 0.75 H new ATOM 0 HB2 ASN A 59 -8.498 9.063 -11.650 1.50 0.73 H new ATOM 0 HB3 ASN A 59 -9.451 9.326 -13.097 1.50 0.73 H new ATOM 0 HD21 ASN A 59 -7.757 5.625 -12.235 2.00 0.84 H new ATOM 0 HD22 ASN A 59 -7.141 7.129 -11.543 2.00 0.84 H new ATOM 860 N THR A 60 -6.083 8.902 -11.540 1.10 0.38 N ATOM 861 CA THR A 60 -5.265 9.120 -10.367 1.20 0.28 C ATOM 862 C THR A 60 -4.132 8.097 -10.321 0.90 0.58 C ATOM 863 O THR A 60 -3.025 8.297 -10.804 1.10 0.30 O ATOM 864 CB THR A 60 -6.168 9.090 -9.128 1.40 0.84 C ATOM 865 OG1 THR A 60 -7.316 8.326 -9.403 2.10 0.83 O ATOM 866 CG2 THR A 60 -6.573 10.501 -8.716 1.40 0.97 C ATOM 0 H THR A 60 -6.430 7.954 -11.684 1.10 0.38 H new ATOM 0 HA THR A 60 -4.785 10.098 -10.399 1.20 0.28 H new ATOM 0 HB THR A 60 -5.614 8.639 -8.305 1.40 0.84 H new ATOM 0 HG1 THR A 60 -7.893 8.305 -8.611 2.10 0.83 H new ATOM 0 HG21 THR A 60 -7.213 10.453 -7.835 1.40 0.97 H new ATOM 0 HG22 THR A 60 -5.681 11.083 -8.485 1.40 0.97 H new ATOM 0 HG23 THR A 60 -7.115 10.977 -9.533 1.40 0.97 H new ATOM 874 N GLN A 61 -4.552 7.011 -9.671 0.90 0.31 N ATOM 875 CA GLN A 61 -4.017 5.665 -9.806 0.80 0.13 C ATOM 876 C GLN A 61 -3.383 5.145 -8.492 0.90 0.15 C ATOM 877 O GLN A 61 -3.413 3.962 -8.173 1.50 0.96 O ATOM 878 CB GLN A 61 -3.133 5.496 -11.065 1.00 0.90 C ATOM 879 CG GLN A 61 -2.434 4.136 -11.043 1.40 0.23 C ATOM 880 CD GLN A 61 -2.902 3.306 -12.240 1.90 0.01 C ATOM 881 OE1 GLN A 61 -3.459 2.224 -12.099 2.40 0.91 O ATOM 882 NE2 GLN A 61 -2.631 3.888 -13.422 2.40 0.15 N ATOM 0 H GLN A 61 -5.318 7.055 -8.999 0.90 0.31 H new ATOM 0 HA GLN A 61 -4.864 5.001 -9.982 0.80 0.13 H new ATOM 0 HB2 GLN A 61 -3.746 5.583 -11.962 1.00 0.90 H new ATOM 0 HB3 GLN A 61 -2.391 6.293 -11.107 1.00 0.90 H new ATOM 0 HG2 GLN A 61 -1.353 4.270 -11.079 1.40 0.23 H new ATOM 0 HG3 GLN A 61 -2.660 3.614 -10.113 1.40 0.23 H new ATOM 0 HE21 GLN A 61 -2.162 4.794 -13.449 2.40 0.15 H new ATOM 0 HE22 GLN A 61 -2.894 3.424 -14.291 2.40 0.15 H new ATOM 891 N ALA A 62 -2.860 6.118 -7.744 1.00 0.48 N ATOM 892 CA ALA A 62 -1.947 5.828 -6.657 1.00 0.95 C ATOM 893 C ALA A 62 -0.516 5.515 -7.120 0.90 0.64 C ATOM 894 O ALA A 62 -0.126 4.368 -7.300 1.80 0.22 O ATOM 895 CB ALA A 62 -2.511 4.763 -5.717 1.30 0.21 C ATOM 0 H ALA A 62 -3.058 7.110 -7.877 1.00 0.48 H new ATOM 0 HA ALA A 62 -1.858 6.750 -6.082 1.00 0.95 H new ATOM 0 HB1 ALA A 62 -1.799 4.572 -4.914 1.30 0.21 H new ATOM 0 HB2 ALA A 62 -3.451 5.114 -5.292 1.30 0.21 H new ATOM 0 HB3 ALA A 62 -2.686 3.842 -6.274 1.30 0.21 H new ATOM 901 N SER A 63 0.230 6.633 -7.296 0.60 0.36 N ATOM 902 CA SER A 63 0.530 7.045 -8.648 0.50 0.07 C ATOM 903 C SER A 63 1.219 8.409 -8.676 0.60 0.51 C ATOM 904 O SER A 63 0.588 9.458 -8.638 1.60 0.48 O ATOM 905 CB SER A 63 -0.781 7.072 -9.409 0.60 0.38 C ATOM 906 OG SER A 63 -1.154 5.736 -9.563 1.30 0.48 O ATOM 0 H SER A 63 0.607 7.222 -6.553 0.60 0.36 H new ATOM 0 HA SER A 63 1.225 6.346 -9.113 0.50 0.07 H new ATOM 0 HB2 SER A 63 -1.540 7.630 -8.862 0.60 0.38 H new ATOM 0 HB3 SER A 63 -0.662 7.560 -10.377 0.60 0.38 H new ATOM 0 HG SER A 63 -0.351 5.177 -9.624 1.30 0.48 H new ATOM 912 N CYS A 64 2.559 8.310 -8.722 0.60 0.34 N ATOM 913 CA CYS A 64 3.221 7.849 -9.941 0.50 0.39 C ATOM 914 C CYS A 64 4.462 7.037 -9.552 0.50 0.96 C ATOM 915 O CYS A 64 5.581 7.378 -9.912 1.10 0.78 O ATOM 916 CB CYS A 64 3.706 9.006 -10.839 0.50 0.91 C ATOM 917 SG CYS A 64 2.511 9.730 -12.004 1.30 0.16 S ATOM 0 H CYS A 64 3.185 8.537 -7.949 0.60 0.34 H new ATOM 0 HA CYS A 64 2.487 7.263 -10.494 0.50 0.39 H new ATOM 0 HB2 CYS A 64 4.069 9.804 -10.191 0.50 0.91 H new ATOM 0 HB3 CYS A 64 4.561 8.649 -11.414 0.50 0.91 H new ATOM 922 N GLU A 65 4.200 5.962 -8.789 1.00 0.55 N ATOM 923 CA GLU A 65 4.784 5.931 -7.461 1.10 0.55 C ATOM 924 C GLU A 65 6.295 5.762 -7.527 1.00 0.55 C ATOM 925 O GLU A 65 7.090 6.684 -7.394 1.10 0.86 O ATOM 926 CB GLU A 65 4.080 4.889 -6.588 1.30 0.12 C ATOM 927 CG GLU A 65 4.045 5.316 -5.122 1.50 0.91 C ATOM 928 CD GLU A 65 2.885 6.288 -4.897 1.90 0.08 C ATOM 929 OE1 GLU A 65 2.461 6.926 -5.859 2.40 0.61 O ATOM 930 OE2 GLU A 65 2.421 6.398 -3.763 1.90 0.98 O ATOM 0 H GLU A 65 3.627 5.160 -9.053 1.00 0.55 H new ATOM 0 HA GLU A 65 4.621 6.893 -6.976 1.10 0.55 H new ATOM 0 HB2 GLU A 65 3.062 4.739 -6.948 1.30 0.12 H new ATOM 0 HB3 GLU A 65 4.594 3.932 -6.677 1.30 0.12 H new ATOM 0 HG2 GLU A 65 3.930 4.442 -4.481 1.50 0.91 H new ATOM 0 HG3 GLU A 65 4.988 5.790 -4.848 1.50 0.91 H new ATOM 937 N CYS A 66 6.580 4.490 -7.744 1.00 0.38 N ATOM 938 CA CYS A 66 7.847 3.885 -7.469 1.00 0.24 C ATOM 939 C CYS A 66 8.980 4.523 -8.282 0.90 0.42 C ATOM 940 O CYS A 66 8.924 5.674 -8.696 1.10 0.48 O ATOM 941 CB CYS A 66 7.687 2.429 -7.865 1.20 0.39 C ATOM 942 SG CYS A 66 6.010 1.781 -8.020 1.70 0.56 S ATOM 0 H CYS A 66 5.901 3.835 -8.132 1.00 0.38 H new ATOM 0 HA CYS A 66 8.116 4.014 -6.421 1.00 0.24 H new ATOM 0 HB2 CYS A 66 8.192 2.284 -8.820 1.20 0.39 H new ATOM 0 HB3 CYS A 66 8.215 1.822 -7.130 1.20 0.39 H new ATOM 947 N PRO A 67 10.017 3.676 -8.477 0.80 0.82 N ATOM 948 CA PRO A 67 10.803 3.139 -7.381 0.90 0.67 C ATOM 949 C PRO A 67 11.645 4.252 -6.744 0.90 0.84 C ATOM 950 O PRO A 67 11.226 5.400 -6.678 1.30 0.77 O ATOM 951 CB PRO A 67 11.632 2.000 -8.000 0.90 0.15 C ATOM 952 CG PRO A 67 11.368 2.022 -9.513 0.80 0.58 C ATOM 953 CD PRO A 67 10.355 3.136 -9.783 0.80 0.01 C ATOM 0 HA PRO A 67 10.200 2.747 -6.562 0.90 0.67 H new ATOM 0 HB2 PRO A 67 12.693 2.138 -7.792 0.90 0.15 H new ATOM 0 HB3 PRO A 67 11.346 1.039 -7.573 0.90 0.15 H new ATOM 0 HG2 PRO A 67 12.292 2.202 -10.062 0.80 0.58 H new ATOM 0 HG3 PRO A 67 10.980 1.060 -9.849 0.80 0.58 H new ATOM 0 HD2 PRO A 67 10.780 3.905 -10.428 0.80 0.01 H new ATOM 0 HD3 PRO A 67 9.471 2.749 -10.289 0.80 0.01 H new ATOM 961 N GLU A 68 12.823 3.839 -6.247 1.20 0.23 N ATOM 962 CA GLU A 68 14.085 4.299 -6.805 1.20 0.62 C ATOM 963 C GLU A 68 13.986 4.488 -8.321 1.10 0.08 C ATOM 964 O GLU A 68 13.589 3.598 -9.061 1.20 0.80 O ATOM 965 CB GLU A 68 15.176 3.274 -6.495 1.50 0.98 C ATOM 966 CG GLU A 68 15.967 3.653 -5.245 2.10 0.37 C ATOM 967 CD GLU A 68 17.191 4.485 -5.633 2.80 0.88 C ATOM 968 OE1 GLU A 68 18.160 3.908 -6.125 3.40 0.49 O ATOM 969 OE2 GLU A 68 17.160 5.699 -5.441 3.30 0.98 O ATOM 0 H GLU A 68 12.917 3.191 -5.465 1.20 0.23 H new ATOM 0 HA GLU A 68 14.329 5.261 -6.355 1.20 0.62 H new ATOM 0 HB2 GLU A 68 14.724 2.292 -6.356 1.50 0.98 H new ATOM 0 HB3 GLU A 68 15.854 3.195 -7.345 1.50 0.98 H new ATOM 0 HG2 GLU A 68 15.334 4.219 -4.562 2.10 0.37 H new ATOM 0 HG3 GLU A 68 16.281 2.753 -4.717 2.10 0.37 H new ATOM 976 N GLY A 69 14.385 5.705 -8.733 1.20 0.53 N ATOM 977 CA GLY A 69 13.896 6.198 -10.009 1.50 0.14 C ATOM 978 C GLY A 69 12.428 5.812 -10.222 1.20 0.71 C ATOM 979 O GLY A 69 12.012 5.439 -11.312 1.40 0.85 O ATOM 0 H GLY A 69 15.012 6.328 -8.224 1.20 0.53 H new ATOM 0 HA2 GLY A 69 14.000 7.282 -10.048 1.50 0.14 H new ATOM 0 HA3 GLY A 69 14.504 5.791 -10.817 1.50 0.14 H new ATOM 983 N TYR A 70 11.678 5.931 -9.109 0.90 0.40 N ATOM 984 CA TYR A 70 11.513 7.240 -8.487 0.80 0.02 C ATOM 985 C TYR A 70 11.500 8.371 -9.528 0.80 0.39 C ATOM 986 O TYR A 70 11.604 8.166 -10.732 1.10 0.70 O ATOM 987 CB TYR A 70 12.628 7.497 -7.467 0.60 0.59 C ATOM 988 CG TYR A 70 12.173 8.390 -6.348 0.70 0.70 C ATOM 989 CD1 TYR A 70 10.909 8.164 -5.695 1.30 0.26 C ATOM 990 CD2 TYR A 70 13.006 9.483 -5.916 1.50 0.69 C ATOM 991 CE1 TYR A 70 10.477 9.024 -4.625 1.40 0.00 C ATOM 992 CE2 TYR A 70 12.578 10.346 -4.847 1.70 0.36 C ATOM 993 CZ TYR A 70 11.313 10.117 -4.203 1.10 0.63 C ATOM 994 OH TYR A 70 10.898 10.947 -3.182 1.30 0.94 O ATOM 0 H TYR A 70 11.197 5.162 -8.643 0.90 0.40 H new ATOM 0 HA TYR A 70 10.549 7.233 -7.979 0.80 0.02 H new ATOM 0 HB2 TYR A 70 12.970 6.547 -7.056 0.60 0.59 H new ATOM 0 HB3 TYR A 70 13.481 7.952 -7.970 0.60 0.59 H new ATOM 0 HD1 TYR A 70 10.281 7.344 -6.011 1.30 0.26 H new ATOM 0 HD2 TYR A 70 13.957 9.656 -6.397 1.50 0.69 H new ATOM 0 HE1 TYR A 70 9.528 8.850 -4.140 1.40 0.00 H new ATOM 0 HE2 TYR A 70 13.206 11.165 -4.529 1.70 0.36 H new ATOM 0 HH TYR A 70 11.579 11.633 -3.020 1.30 0.94 H new ATOM 1004 N ILE A 71 11.346 9.587 -8.972 0.90 0.11 N ATOM 1005 CA ILE A 71 10.004 10.127 -8.823 1.00 0.57 C ATOM 1006 C ILE A 71 9.184 9.871 -10.092 0.90 0.28 C ATOM 1007 O ILE A 71 8.889 10.785 -10.853 0.90 0.57 O ATOM 1008 CB ILE A 71 10.078 11.638 -8.580 1.20 0.59 C ATOM 1009 CG1 ILE A 71 11.016 11.987 -7.424 1.40 0.18 C ATOM 1010 CG2 ILE A 71 8.682 12.216 -8.340 1.80 0.47 C ATOM 1011 CD1 ILE A 71 11.746 13.309 -7.666 1.80 0.87 C ATOM 0 H ILE A 71 12.103 10.183 -8.636 0.90 0.11 H new ATOM 0 HA ILE A 71 9.526 9.636 -7.976 1.00 0.57 H new ATOM 0 HB ILE A 71 10.493 12.092 -9.480 1.20 0.59 H new ATOM 0 HG12 ILE A 71 10.444 12.051 -6.498 1.40 0.18 H new ATOM 0 HG13 ILE A 71 11.745 11.187 -7.293 1.40 0.18 H new ATOM 0 HG21 ILE A 71 8.757 13.290 -8.170 1.80 0.47 H new ATOM 0 HG22 ILE A 71 8.056 12.030 -9.213 1.80 0.47 H new ATOM 0 HG23 ILE A 71 8.237 11.740 -7.466 1.80 0.47 H new ATOM 0 HD11 ILE A 71 12.403 13.522 -6.822 1.80 0.87 H new ATOM 0 HD12 ILE A 71 12.339 13.236 -8.578 1.80 0.87 H new ATOM 0 HD13 ILE A 71 11.018 14.113 -7.771 1.80 0.87 H new ATOM 1023 N LEU A 72 8.852 8.578 -10.275 0.80 0.65 N ATOM 1024 CA LEU A 72 8.376 8.217 -11.596 0.80 0.26 C ATOM 1025 C LEU A 72 7.140 9.033 -11.961 0.80 0.77 C ATOM 1026 O LEU A 72 6.759 9.999 -11.310 0.90 0.79 O ATOM 1027 CB LEU A 72 8.003 6.729 -11.639 0.80 0.93 C ATOM 1028 CG LEU A 72 8.198 6.027 -12.980 0.70 0.12 C ATOM 1029 CD1 LEU A 72 6.856 5.725 -13.637 0.70 0.97 C ATOM 1030 CD2 LEU A 72 9.060 6.835 -13.931 0.60 0.69 C ATOM 0 H LEU A 72 8.902 7.832 -9.581 0.80 0.65 H new ATOM 0 HA LEU A 72 9.176 8.422 -12.307 0.80 0.26 H new ATOM 0 HB2 LEU A 72 8.594 6.205 -10.888 0.80 0.93 H new ATOM 0 HB3 LEU A 72 6.957 6.629 -11.348 0.80 0.93 H new ATOM 0 HG LEU A 72 8.716 5.091 -12.769 0.70 0.12 H new ATOM 0 HD11 LEU A 72 7.022 5.225 -14.591 0.70 0.97 H new ATOM 0 HD12 LEU A 72 6.269 5.078 -12.985 0.70 0.97 H new ATOM 0 HD13 LEU A 72 6.315 6.656 -13.805 0.70 0.97 H new ATOM 0 HD21 LEU A 72 9.170 6.294 -14.871 0.60 0.69 H new ATOM 0 HD22 LEU A 72 8.588 7.799 -14.120 0.60 0.69 H new ATOM 0 HD23 LEU A 72 10.043 6.993 -13.486 0.60 0.69 H new ATOM 1042 N ASP A 73 6.543 8.540 -13.054 0.90 0.14 N ATOM 1043 CA ASP A 73 6.343 9.419 -14.186 1.00 0.97 C ATOM 1044 C ASP A 73 6.110 8.580 -15.434 1.20 0.77 C ATOM 1045 O ASP A 73 6.857 8.604 -16.405 1.70 0.24 O ATOM 1046 CB ASP A 73 7.583 10.264 -14.395 1.50 0.54 C ATOM 1047 CG ASP A 73 7.411 11.639 -13.746 2.00 0.77 C ATOM 1048 OD1 ASP A 73 6.378 12.269 -13.968 2.30 0.63 O ATOM 1049 OD2 ASP A 73 8.313 12.065 -13.026 2.80 0.77 O ATOM 0 H ASP A 73 6.208 7.583 -13.167 0.90 0.14 H new ATOM 0 HA ASP A 73 5.483 10.062 -13.998 1.00 0.97 H new ATOM 0 HB2 ASP A 73 8.450 9.760 -13.968 1.50 0.54 H new ATOM 0 HB3 ASP A 73 7.775 10.380 -15.462 1.50 0.54 H new ATOM 1054 N ASP A 74 5.007 7.839 -15.306 1.30 0.98 N ATOM 1055 CA ASP A 74 4.232 7.573 -16.500 1.80 0.55 C ATOM 1056 C ASP A 74 5.133 6.870 -17.510 1.40 0.07 C ATOM 1057 O ASP A 74 5.288 7.275 -18.655 1.80 0.78 O ATOM 1058 CB ASP A 74 3.683 8.878 -17.079 2.60 0.89 C ATOM 1059 CG ASP A 74 2.582 8.581 -18.099 3.20 0.45 C ATOM 1060 OD1 ASP A 74 1.934 7.543 -17.979 3.70 0.90 O ATOM 1061 OD2 ASP A 74 2.384 9.394 -19.001 3.60 0.18 O ATOM 0 H ASP A 74 4.652 7.437 -14.438 1.30 0.98 H new ATOM 0 HA ASP A 74 3.382 6.935 -16.260 1.80 0.55 H new ATOM 0 HB2 ASP A 74 3.288 9.502 -16.278 2.60 0.89 H new ATOM 0 HB3 ASP A 74 4.487 9.440 -17.554 2.60 0.89 H new ATOM 1066 N GLY A 75 5.709 5.783 -16.972 1.00 0.84 N ATOM 1067 CA GLY A 75 5.192 4.481 -17.322 1.10 0.93 C ATOM 1068 C GLY A 75 6.334 3.484 -17.395 1.10 0.24 C ATOM 1069 O GLY A 75 7.038 3.315 -18.384 1.40 0.38 O ATOM 0 H GLY A 75 6.496 5.789 -16.324 1.00 0.84 H new ATOM 0 HA2 GLY A 75 4.460 4.158 -16.582 1.10 0.93 H new ATOM 0 HA3 GLY A 75 4.676 4.529 -18.281 1.10 0.93 H new ATOM 1073 N PHE A 76 6.423 2.858 -16.226 0.90 0.60 N ATOM 1074 CA PHE A 76 7.721 2.424 -15.722 0.90 0.04 C ATOM 1075 C PHE A 76 7.639 1.427 -14.546 0.80 0.34 C ATOM 1076 O PHE A 76 8.622 0.802 -14.165 0.80 0.53 O ATOM 1077 CB PHE A 76 8.503 3.660 -15.285 1.00 0.82 C ATOM 1078 CG PHE A 76 9.893 3.651 -15.846 1.20 0.48 C ATOM 1079 CD1 PHE A 76 10.110 3.924 -17.244 2.00 0.32 C ATOM 1080 CD2 PHE A 76 11.020 3.365 -14.996 1.80 0.77 C ATOM 1081 CE1 PHE A 76 11.441 3.907 -17.790 2.70 0.42 C ATOM 1082 CE2 PHE A 76 12.353 3.348 -15.538 2.50 0.62 C ATOM 1083 CZ PHE A 76 12.563 3.619 -16.936 2.80 0.26 C ATOM 0 H PHE A 76 5.630 2.643 -15.621 0.90 0.60 H new ATOM 0 HA PHE A 76 8.218 1.891 -16.533 0.90 0.04 H new ATOM 0 HB2 PHE A 76 7.981 4.558 -15.615 1.00 0.82 H new ATOM 0 HB3 PHE A 76 8.548 3.699 -14.197 1.00 0.82 H new ATOM 0 HD1 PHE A 76 9.269 4.143 -17.885 2.00 0.32 H new ATOM 0 HD2 PHE A 76 10.864 3.162 -13.947 1.80 0.77 H new ATOM 0 HE1 PHE A 76 11.598 4.110 -18.839 2.70 0.42 H new ATOM 0 HE2 PHE A 76 13.195 3.132 -14.897 2.50 0.62 H new ATOM 0 HZ PHE A 76 13.563 3.606 -17.344 2.80 0.26 H new ATOM 1093 N ILE A 77 6.415 1.328 -14.011 0.80 0.08 N ATOM 1094 CA ILE A 77 6.221 2.075 -12.784 0.80 0.07 C ATOM 1095 C ILE A 77 6.762 1.312 -11.593 0.70 0.03 C ATOM 1096 O ILE A 77 7.706 1.673 -10.900 0.80 0.75 O ATOM 1097 CB ILE A 77 4.769 2.447 -12.615 0.90 0.43 C ATOM 1098 CG1 ILE A 77 4.340 3.077 -13.916 1.10 0.10 C ATOM 1099 CG2 ILE A 77 4.649 3.527 -11.550 0.90 0.48 C ATOM 1100 CD1 ILE A 77 3.737 2.075 -14.906 1.20 0.24 C ATOM 0 H ILE A 77 5.623 0.794 -14.369 0.80 0.08 H new ATOM 0 HA ILE A 77 6.788 3.004 -12.847 0.80 0.07 H new ATOM 0 HB ILE A 77 4.175 1.574 -12.343 0.90 0.43 H new ATOM 0 HG12 ILE A 77 3.608 3.858 -13.709 1.10 0.10 H new ATOM 0 HG13 ILE A 77 5.200 3.561 -14.378 1.10 0.10 H new ATOM 0 HG21 ILE A 77 3.601 3.799 -11.424 0.90 0.48 H new ATOM 0 HG22 ILE A 77 5.042 3.152 -10.605 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.218 4.405 -11.856 0.90 0.48 H new ATOM 0 HD11 ILE A 77 3.450 2.595 -15.820 1.20 0.24 H new ATOM 0 HD12 ILE A 77 4.474 1.307 -15.141 1.20 0.24 H new ATOM 0 HD13 ILE A 77 2.857 1.609 -14.462 1.20 0.24 H new ATOM 1112 N CYS A 78 6.027 0.215 -11.466 0.50 0.53 N ATOM 1113 CA CYS A 78 6.399 -0.884 -10.601 0.50 0.70 C ATOM 1114 C CYS A 78 6.271 -2.202 -11.374 0.70 0.87 C ATOM 1115 O CYS A 78 7.147 -3.058 -11.337 1.70 0.17 O ATOM 1116 CB CYS A 78 5.500 -0.886 -9.364 0.40 0.83 C ATOM 1117 SG CYS A 78 6.341 -0.232 -7.901 1.00 0.95 S ATOM 0 H CYS A 78 5.151 0.067 -11.966 0.50 0.53 H new ATOM 0 HA CYS A 78 7.433 -0.771 -10.275 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.609 -0.291 -9.564 0.40 0.83 H new ATOM 0 HB3 CYS A 78 5.165 -1.904 -9.163 0.40 0.83 H new ATOM 1122 N THR A 79 5.124 -2.304 -12.073 0.70 0.31 N ATOM 1123 CA THR A 79 5.172 -2.203 -13.523 0.70 0.37 C ATOM 1124 C THR A 79 3.935 -2.869 -14.135 0.90 0.52 C ATOM 1125 O THR A 79 3.670 -4.047 -13.931 1.50 0.59 O ATOM 1126 CB THR A 79 6.437 -2.881 -14.050 0.90 0.35 C ATOM 1127 OG1 THR A 79 6.575 -2.607 -15.421 1.70 0.18 O ATOM 1128 CG2 THR A 79 6.399 -4.395 -13.842 1.60 0.95 C ATOM 0 H THR A 79 4.198 -2.450 -11.670 0.70 0.31 H new ATOM 0 HA THR A 79 5.186 -1.150 -13.804 0.70 0.37 H new ATOM 0 HB THR A 79 7.286 -2.485 -13.493 0.90 0.35 H new ATOM 0 HG1 THR A 79 6.391 -1.658 -15.585 1.70 0.18 H new ATOM 0 HG21 THR A 79 7.316 -4.839 -14.230 1.60 0.95 H new ATOM 0 HG22 THR A 79 6.312 -4.614 -12.778 1.60 0.95 H new ATOM 0 HG23 THR A 79 5.542 -4.813 -14.370 1.60 0.95 H new ATOM 1136 N ASP A 80 3.201 -2.031 -14.898 0.80 0.39 N ATOM 1137 CA ASP A 80 3.003 -2.245 -16.327 1.20 0.40 C ATOM 1138 C ASP A 80 3.868 -3.392 -16.869 1.10 0.80 C ATOM 1139 O ASP A 80 4.983 -3.195 -17.337 1.90 0.49 O ATOM 1140 CB ASP A 80 3.305 -0.950 -17.083 1.70 0.67 C ATOM 1141 CG ASP A 80 4.806 -0.654 -17.048 2.40 0.16 C ATOM 1142 OD1 ASP A 80 5.364 -0.578 -15.955 2.90 0.23 O ATOM 1143 OD2 ASP A 80 5.398 -0.500 -18.115 2.90 0.82 O ATOM 0 H ASP A 80 2.738 -1.198 -14.535 0.80 0.39 H new ATOM 0 HA ASP A 80 1.962 -2.531 -16.481 1.20 0.40 H new ATOM 0 HB2 ASP A 80 2.968 -1.037 -18.116 1.70 0.67 H new ATOM 0 HB3 ASP A 80 2.753 -0.123 -16.636 1.70 0.67 H new ATOM 1148 N ILE A 81 3.261 -4.590 -16.761 1.00 0.77 N ATOM 1149 CA ILE A 81 4.026 -5.818 -16.928 1.30 0.03 C ATOM 1150 C ILE A 81 5.069 -5.651 -18.036 1.60 0.84 C ATOM 1151 O ILE A 81 4.750 -5.401 -19.192 2.40 0.29 O ATOM 1152 CB ILE A 81 3.122 -7.017 -17.261 1.70 0.51 C ATOM 1153 CG1 ILE A 81 1.626 -6.679 -17.278 2.50 0.33 C ATOM 1154 CG2 ILE A 81 3.394 -8.174 -16.299 1.90 0.73 C ATOM 1155 CD1 ILE A 81 0.781 -7.847 -17.787 3.00 0.54 C ATOM 0 H ILE A 81 2.269 -4.722 -16.564 1.00 0.77 H new ATOM 0 HA ILE A 81 4.523 -6.017 -15.978 1.30 0.03 H new ATOM 0 HB ILE A 81 3.378 -7.313 -18.278 1.70 0.51 H new ATOM 0 HG12 ILE A 81 1.304 -6.410 -16.272 2.50 0.33 H new ATOM 0 HG13 ILE A 81 1.458 -5.807 -17.911 2.50 0.33 H new ATOM 0 HG21 ILE A 81 2.746 -9.014 -16.548 1.90 0.73 H new ATOM 0 HG22 ILE A 81 4.436 -8.481 -16.385 1.90 0.73 H new ATOM 0 HG23 ILE A 81 3.194 -7.852 -15.277 1.90 0.73 H new ATOM 0 HD11 ILE A 81 -0.272 -7.564 -17.782 3.00 0.54 H new ATOM 0 HD12 ILE A 81 1.084 -8.100 -18.803 3.00 0.54 H new ATOM 0 HD13 ILE A 81 0.927 -8.711 -17.139 3.00 0.54 H new ATOM 1167 N ASP A 82 6.332 -5.807 -17.600 1.90 0.24 N ATOM 1168 CA ASP A 82 7.182 -6.752 -18.298 2.60 0.28 C ATOM 1169 C ASP A 82 6.553 -8.145 -18.242 2.70 0.40 C ATOM 1170 O ASP A 82 6.405 -8.829 -19.247 3.30 0.85 O ATOM 1171 CB ASP A 82 8.569 -6.776 -17.654 3.50 0.13 C ATOM 1172 CG ASP A 82 9.544 -7.539 -18.552 3.90 0.76 C ATOM 1173 OD1 ASP A 82 9.542 -8.768 -18.510 4.50 0.28 O ATOM 1174 OD2 ASP A 82 10.296 -6.895 -19.283 4.20 0.59 O ATOM 0 H ASP A 82 6.757 -5.317 -16.813 1.90 0.24 H new ATOM 0 HA ASP A 82 7.282 -6.447 -19.340 2.60 0.28 H new ATOM 0 HB2 ASP A 82 8.925 -5.758 -17.498 3.50 0.13 H new ATOM 0 HB3 ASP A 82 8.517 -7.249 -16.674 3.50 0.13 H new ATOM 1179 N GLU A 83 6.194 -8.508 -16.998 1.00 0.00 N ATOM 1180 CA GLU A 83 7.104 -9.346 -16.241 1.00 0.00 C ATOM 1181 C GLU A 83 6.408 -10.658 -15.874 1.00 0.00 C ATOM 1182 O GLU A 83 6.718 -11.679 -16.486 1.00 0.00 O ATOM 1183 CB GLU A 83 7.551 -8.613 -14.976 1.00 0.00 C ATOM 1184 CG GLU A 83 9.040 -8.815 -14.695 1.00 0.00 C ATOM 1185 CD GLU A 83 9.227 -9.942 -13.678 1.00 0.00 C ATOM 1186 OE1 GLU A 83 9.215 -11.104 -14.081 1.00 0.00 O ATOM 1187 OE2 GLU A 83 9.383 -9.645 -12.495 1.00 0.00 O ATOM 1188 OXT GLU A 83 5.564 -10.643 -14.979 1.00 0.00 O ATOM 0 H GLU A 83 5.328 -8.246 -16.527 1.00 0.00 H new ATOM 0 HA GLU A 83 7.982 -9.568 -16.847 1.00 0.00 H new ATOM 0 HB2 GLU A 83 7.343 -7.548 -15.081 1.00 0.00 H new ATOM 0 HB3 GLU A 83 6.970 -8.969 -14.126 1.00 0.00 H new ATOM 0 HG2 GLU A 83 9.564 -9.056 -15.620 1.00 0.00 H new ATOM 0 HG3 GLU A 83 9.476 -7.892 -14.313 1.00 0.00 H new TER 1195 GLU A 83 HETATM 1196 C1 NAG A 121 -15.736 1.157 9.332 1.00 0.00 C HETATM 1197 C2 NAG A 121 -15.585 2.346 10.276 1.00 0.00 C HETATM 1198 C3 NAG A 121 -16.831 2.520 11.141 1.00 0.00 C HETATM 1199 C4 NAG A 121 -17.625 1.215 11.257 1.00 0.00 C HETATM 1200 C5 NAG A 121 -17.944 0.584 9.897 1.00 0.00 C HETATM 1201 C6 NAG A 121 -19.386 0.868 9.474 1.00 0.00 C HETATM 1202 C7 NAG A 121 -14.295 0.988 11.783 1.00 0.00 C HETATM 1203 C8 NAG A 121 -13.448 -0.036 11.024 1.00 0.00 C HETATM 1204 N2 NAG A 121 -14.425 2.153 11.125 1.00 0.00 N HETATM 1205 O3 NAG A 121 -17.649 3.518 10.586 1.00 0.00 O HETATM 1206 O4 NAG A 121 -16.899 0.296 12.032 1.00 0.00 O HETATM 1207 O5 NAG A 121 -17.074 1.076 8.904 1.00 0.00 O HETATM 1208 O6 NAG A 121 -19.810 2.116 9.961 1.00 0.00 O HETATM 1209 O7 NAG A 121 -14.782 0.739 12.879 1.00 0.00 O HETATM 0 HO6 NAG A 121 -20.734 2.281 9.679 1.00 0.00 H new HETATM 0 HO4 NAG A 121 -16.416 0.773 12.739 1.00 0.00 H new HETATM 0 HO3 NAG A 121 -18.524 3.137 10.363 1.00 0.00 H new HETATM 0 HN2 NAG A 121 -13.722 2.886 11.221 1.00 0.00 H new HETATM 0 H83 NAG A 121 -13.912 -0.250 10.061 1.00 0.00 H new HETATM 0 H82 NAG A 121 -12.448 0.367 10.863 1.00 0.00 H new HETATM 0 H81 NAG A 121 -13.380 -0.955 11.606 1.00 0.00 H new HETATM 0 H62 NAG A 121 -19.461 0.852 8.387 1.00 0.00 H new HETATM 0 H61 NAG A 121 -20.042 0.083 9.851 1.00 0.00 H new HETATM 0 H5 NAG A 121 -17.811 -0.493 10.004 1.00 0.00 H new HETATM 0 H4 NAG A 121 -18.576 1.461 11.730 1.00 0.00 H new HETATM 0 H3 NAG A 121 -16.510 2.808 12.142 1.00 0.00 H new HETATM 0 H2 NAG A 121 -15.455 3.246 9.675 1.00 0.00 H new HETATM 1224 C1 NAG A 148 -6.635 0.736 -5.173 1.00 0.00 C HETATM 1225 C2 NAG A 148 -6.644 1.728 -4.009 1.00 0.00 C HETATM 1226 C3 NAG A 148 -8.023 1.839 -3.354 1.00 0.00 C HETATM 1227 C4 NAG A 148 -9.149 1.874 -4.389 1.00 0.00 C HETATM 1228 C5 NAG A 148 -8.946 0.830 -5.487 1.00 0.00 C HETATM 1229 C6 NAG A 148 -10.017 0.929 -6.573 1.00 0.00 C HETATM 1230 C7 NAG A 148 -4.740 2.167 -2.613 1.00 0.00 C HETATM 1231 C8 NAG A 148 -3.320 1.634 -2.807 1.00 0.00 C HETATM 1232 N2 NAG A 148 -5.685 1.296 -3.011 1.00 0.00 N HETATM 1233 O3 NAG A 148 -8.075 3.001 -2.567 1.00 0.00 O HETATM 1234 O4 NAG A 148 -10.379 1.648 -3.750 1.00 0.00 O HETATM 1235 O5 NAG A 148 -7.680 1.024 -6.068 1.00 0.00 O HETATM 1236 O6 NAG A 148 -11.036 1.816 -6.187 1.00 0.00 O HETATM 1237 O7 NAG A 148 -4.958 3.276 -2.141 1.00 0.00 O HETATM 0 HO6 NAG A 148 -11.711 1.867 -6.895 1.00 0.00 H new HETATM 0 HO4 NAG A 148 -11.104 1.705 -4.407 1.00 0.00 H new HETATM 0 HO3 NAG A 148 -7.166 3.266 -2.315 1.00 0.00 H new HETATM 0 HN2 NAG A 148 -5.726 0.355 -2.620 1.00 0.00 H new HETATM 0 H83 NAG A 148 -3.193 0.719 -2.228 1.00 0.00 H new HETATM 0 H82 NAG A 148 -3.152 1.422 -3.863 1.00 0.00 H new HETATM 0 H81 NAG A 148 -2.602 2.381 -2.468 1.00 0.00 H new HETATM 0 H62 NAG A 148 -9.566 1.269 -7.505 1.00 0.00 H new HETATM 0 H61 NAG A 148 -10.440 -0.057 -6.765 1.00 0.00 H new HETATM 0 H5 NAG A 148 -9.020 -0.159 -5.034 1.00 0.00 H new HETATM 0 H4 NAG A 148 -9.141 2.858 -4.858 1.00 0.00 H new HETATM 0 H3 NAG A 148 -8.168 0.954 -2.735 1.00 0.00 H new HETATM 0 H2 NAG A 148 -6.382 2.708 -4.407 1.00 0.00 H new