USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 438 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 NoAdj-H: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Set 1.1: C 6 GLN : amide:sc= 0.284! C(o=0.78!,f=-3!) USER MOD Set 1.2: C 7 GLN : amide:sc= 0.498 K(o=0.78,f=-3) USER MOD Single : C 1 GLY N :NH3+ -140:sc= 0.0166 (180deg=0) USER MOD Single : C 3 MET CE :methyl 160:sc= -0.142 (180deg=-0.66) USER MOD Single : C 8 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 28 THR OG1 : rot -81:sc= 1.17 USER MOD Single : C 29 HIS :FLIP no HE2:sc= 0.443 F(o=-1.9,f=0.44) USER MOD Single : C 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : C 44 THR OG1 : rot 180:sc= -0.216 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot 72:sc= 0.309 USER MOD Single : C 61 THR OG1 : rot 31:sc= 0.339 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 24.499 -11.703 14.607 1.00 20.38 N ATOM 2 CA GLY C 1 24.136 -13.129 14.777 1.00 19.89 C ATOM 3 C GLY C 1 23.584 -13.724 13.500 1.00 19.10 C ATOM 4 O GLY C 1 24.024 -13.368 12.405 1.00 18.87 O ATOM 0 H1 GLY C 1 25.388 -11.508 15.111 1.00 20.38 H new ATOM 0 H2 GLY C 1 24.622 -11.494 13.596 1.00 20.38 H new ATOM 0 H3 GLY C 1 23.743 -11.104 14.995 1.00 20.38 H new ATOM 0 HA2 GLY C 1 25.014 -13.693 15.091 1.00 19.89 H new ATOM 0 HA3 GLY C 1 23.396 -13.224 15.572 1.00 19.89 H new ATOM 10 N ALA C 2 22.616 -14.620 13.636 1.00 18.81 N ATOM 11 CA ALA C 2 22.015 -15.280 12.486 1.00 18.18 C ATOM 12 C ALA C 2 21.092 -14.332 11.730 1.00 17.47 C ATOM 13 O ALA C 2 20.904 -14.469 10.521 1.00 17.29 O ATOM 14 CB ALA C 2 21.258 -16.525 12.925 1.00 18.51 C ATOM 0 H ALA C 2 22.229 -14.907 14.535 1.00 18.81 H new ATOM 0 HA ALA C 2 22.816 -15.579 11.810 1.00 18.18 H new ATOM 0 HB1 ALA C 2 20.814 -17.007 12.054 1.00 18.51 H new ATOM 0 HB2 ALA C 2 21.946 -17.216 13.412 1.00 18.51 H new ATOM 0 HB3 ALA C 2 20.471 -16.244 13.625 1.00 18.51 H new ATOM 20 N MET C 3 20.525 -13.368 12.441 1.00 17.21 N ATOM 21 CA MET C 3 19.655 -12.382 11.819 1.00 16.67 C ATOM 22 C MET C 3 20.497 -11.314 11.128 1.00 16.02 C ATOM 23 O MET C 3 20.740 -10.237 11.675 1.00 15.80 O ATOM 24 CB MET C 3 18.728 -11.742 12.857 1.00 16.93 C ATOM 25 CG MET C 3 17.696 -10.795 12.257 1.00 17.23 C ATOM 26 SD MET C 3 16.563 -11.621 11.121 1.00 17.56 S ATOM 27 CE MET C 3 15.791 -12.809 12.218 1.00 18.06 C ATOM 0 H MET C 3 20.652 -13.248 13.446 1.00 17.21 H new ATOM 0 HA MET C 3 19.034 -12.883 11.076 1.00 16.67 H new ATOM 0 HB2 MET C 3 18.210 -12.530 13.403 1.00 16.93 H new ATOM 0 HB3 MET C 3 19.331 -11.195 13.582 1.00 16.93 H new ATOM 0 HG2 MET C 3 17.124 -10.333 13.061 1.00 17.23 H new ATOM 0 HG3 MET C 3 18.210 -9.992 11.729 1.00 17.23 H new ATOM 0 HE1 MET C 3 14.847 -13.143 11.787 1.00 18.06 H new ATOM 0 HE2 MET C 3 16.452 -13.665 12.350 1.00 18.06 H new ATOM 0 HE3 MET C 3 15.603 -12.343 13.185 1.00 18.06 H new ATOM 37 N GLU C 4 20.964 -11.633 9.934 1.00 15.89 N ATOM 38 CA GLU C 4 21.792 -10.721 9.167 1.00 15.45 C ATOM 39 C GLU C 4 21.370 -10.746 7.705 1.00 14.85 C ATOM 40 O GLU C 4 21.063 -11.808 7.158 1.00 14.73 O ATOM 41 CB GLU C 4 23.265 -11.112 9.305 1.00 15.88 C ATOM 42 CG GLU C 4 24.222 -10.165 8.603 1.00 16.30 C ATOM 43 CD GLU C 4 25.669 -10.575 8.771 1.00 16.61 C ATOM 44 OE1 GLU C 4 26.268 -10.248 9.817 1.00 16.83 O ATOM 45 OE2 GLU C 4 26.221 -11.224 7.854 1.00 16.78 O ATOM 0 H GLU C 4 20.782 -12.524 9.472 1.00 15.89 H new ATOM 0 HA GLU C 4 21.663 -9.709 9.551 1.00 15.45 H new ATOM 0 HB2 GLU C 4 23.522 -11.154 10.363 1.00 15.88 H new ATOM 0 HB3 GLU C 4 23.403 -12.116 8.904 1.00 15.88 H new ATOM 0 HG2 GLU C 4 23.979 -10.129 7.541 1.00 16.30 H new ATOM 0 HG3 GLU C 4 24.085 -9.158 8.996 1.00 16.30 H new ATOM 52 N GLY C 5 21.345 -9.580 7.080 1.00 14.66 N ATOM 53 CA GLY C 5 20.946 -9.496 5.693 1.00 14.26 C ATOM 54 C GLY C 5 20.349 -8.150 5.350 1.00 13.87 C ATOM 55 O GLY C 5 19.220 -7.847 5.734 1.00 13.77 O ATOM 0 H GLY C 5 21.594 -8.689 7.510 1.00 14.66 H new ATOM 0 HA2 GLY C 5 21.811 -9.681 5.056 1.00 14.26 H new ATOM 0 HA3 GLY C 5 20.219 -10.279 5.478 1.00 14.26 H new ATOM 59 N GLN C 6 21.105 -7.341 4.618 1.00 13.82 N ATOM 60 CA GLN C 6 20.649 -6.013 4.222 1.00 13.64 C ATOM 61 C GLN C 6 19.530 -6.110 3.185 1.00 12.68 C ATOM 62 O GLN C 6 18.787 -5.154 2.965 1.00 12.45 O ATOM 63 CB GLN C 6 21.815 -5.171 3.675 1.00 14.30 C ATOM 64 CG GLN C 6 22.369 -5.629 2.328 1.00 14.92 C ATOM 65 CD GLN C 6 23.064 -6.976 2.384 1.00 15.49 C ATOM 66 OE1 GLN C 6 23.625 -7.357 3.411 1.00 15.79 O ATOM 67 NE2 GLN C 6 23.032 -7.704 1.281 1.00 15.80 N ATOM 0 H GLN C 6 22.039 -7.581 4.286 1.00 13.82 H new ATOM 0 HA GLN C 6 20.255 -5.517 5.109 1.00 13.64 H new ATOM 0 HB2 GLN C 6 21.483 -4.137 3.581 1.00 14.30 H new ATOM 0 HB3 GLN C 6 22.624 -5.181 4.405 1.00 14.30 H new ATOM 0 HG2 GLN C 6 21.553 -5.680 1.607 1.00 14.92 H new ATOM 0 HG3 GLN C 6 23.072 -4.882 1.961 1.00 14.92 H new ATOM 0 HE21 GLN C 6 22.556 -7.351 0.451 1.00 15.80 H new ATOM 0 HE22 GLN C 6 23.483 -8.618 1.260 1.00 15.80 H new ATOM 76 N GLN C 7 19.410 -7.276 2.565 1.00 12.28 N ATOM 77 CA GLN C 7 18.372 -7.522 1.577 1.00 11.51 C ATOM 78 C GLN C 7 17.438 -8.627 2.056 1.00 10.75 C ATOM 79 O GLN C 7 16.769 -9.288 1.259 1.00 10.49 O ATOM 80 CB GLN C 7 18.998 -7.890 0.231 1.00 11.80 C ATOM 81 CG GLN C 7 19.700 -6.722 -0.442 1.00 12.20 C ATOM 82 CD GLN C 7 20.594 -7.152 -1.583 1.00 12.74 C ATOM 83 OE1 GLN C 7 21.778 -7.430 -1.383 1.00 12.97 O ATOM 84 NE2 GLN C 7 20.042 -7.214 -2.783 1.00 13.13 N ATOM 0 H GLN C 7 20.025 -8.072 2.732 1.00 12.28 H new ATOM 0 HA GLN C 7 17.788 -6.611 1.447 1.00 11.51 H new ATOM 0 HB2 GLN C 7 19.713 -8.699 0.379 1.00 11.80 H new ATOM 0 HB3 GLN C 7 18.221 -8.269 -0.432 1.00 11.80 H new ATOM 0 HG2 GLN C 7 18.953 -6.022 -0.816 1.00 12.20 H new ATOM 0 HG3 GLN C 7 20.295 -6.187 0.298 1.00 12.20 H new ATOM 0 HE21 GLN C 7 19.058 -6.975 -2.905 1.00 13.13 H new ATOM 0 HE22 GLN C 7 20.600 -7.501 -3.587 1.00 13.13 H new ATOM 93 N ASN C 8 17.411 -8.828 3.371 1.00 10.61 N ATOM 94 CA ASN C 8 16.493 -9.781 3.984 1.00 10.12 C ATOM 95 C ASN C 8 15.066 -9.316 3.749 1.00 9.04 C ATOM 96 O ASN C 8 14.178 -10.107 3.437 1.00 8.88 O ATOM 97 CB ASN C 8 16.770 -9.901 5.486 1.00 10.85 C ATOM 98 CG ASN C 8 15.847 -10.883 6.183 1.00 11.31 C ATOM 99 OD1 ASN C 8 15.408 -11.872 5.599 1.00 11.47 O ATOM 100 ND2 ASN C 8 15.544 -10.613 7.443 1.00 11.74 N ATOM 0 H ASN C 8 18.016 -8.342 4.033 1.00 10.61 H new ATOM 0 HA ASN C 8 16.637 -10.763 3.532 1.00 10.12 H new ATOM 0 HB2 ASN C 8 17.803 -10.214 5.635 1.00 10.85 H new ATOM 0 HB3 ASN C 8 16.664 -8.920 5.949 1.00 10.85 H new ATOM 0 HD21 ASN C 8 14.926 -11.236 7.964 1.00 11.74 H new ATOM 0 HD22 ASN C 8 15.928 -9.782 7.893 1.00 11.74 H new ATOM 107 N LEU C 9 14.861 -8.018 3.893 1.00 8.49 N ATOM 108 CA LEU C 9 13.599 -7.399 3.543 1.00 7.55 C ATOM 109 C LEU C 9 13.798 -6.516 2.318 1.00 6.52 C ATOM 110 O LEU C 9 13.968 -5.299 2.429 1.00 6.53 O ATOM 111 CB LEU C 9 13.052 -6.580 4.717 1.00 7.88 C ATOM 112 CG LEU C 9 11.676 -5.952 4.486 1.00 8.24 C ATOM 113 CD1 LEU C 9 10.624 -7.027 4.264 1.00 8.67 C ATOM 114 CD2 LEU C 9 11.296 -5.068 5.662 1.00 8.72 C ATOM 0 H LEU C 9 15.561 -7.369 4.253 1.00 8.49 H new ATOM 0 HA LEU C 9 12.870 -8.176 3.313 1.00 7.55 H new ATOM 0 HB2 LEU C 9 12.997 -7.224 5.595 1.00 7.88 H new ATOM 0 HB3 LEU C 9 13.762 -5.786 4.948 1.00 7.88 H new ATOM 0 HG LEU C 9 11.725 -5.335 3.589 1.00 8.24 H new ATOM 0 HD11 LEU C 9 9.653 -6.558 4.102 1.00 8.67 H new ATOM 0 HD12 LEU C 9 10.890 -7.622 3.390 1.00 8.67 H new ATOM 0 HD13 LEU C 9 10.573 -7.673 5.141 1.00 8.67 H new ATOM 0 HD21 LEU C 9 10.315 -4.628 5.484 1.00 8.72 H new ATOM 0 HD22 LEU C 9 11.265 -5.667 6.572 1.00 8.72 H new ATOM 0 HD23 LEU C 9 12.035 -4.274 5.774 1.00 8.72 H new ATOM 126 N ALA C 10 13.810 -7.149 1.151 1.00 5.93 N ATOM 127 CA ALA C 10 14.031 -6.447 -0.104 1.00 5.15 C ATOM 128 C ALA C 10 12.896 -5.469 -0.382 1.00 4.09 C ATOM 129 O ALA C 10 11.726 -5.812 -0.206 1.00 3.79 O ATOM 130 CB ALA C 10 14.160 -7.445 -1.245 1.00 5.31 C ATOM 0 H ALA C 10 13.668 -8.154 1.050 1.00 5.93 H new ATOM 0 HA ALA C 10 14.958 -5.880 -0.024 1.00 5.15 H new ATOM 0 HB1 ALA C 10 14.325 -6.909 -2.180 1.00 5.31 H new ATOM 0 HB2 ALA C 10 15.003 -8.109 -1.054 1.00 5.31 H new ATOM 0 HB3 ALA C 10 13.245 -8.032 -1.320 1.00 5.31 H new ATOM 136 N PRO C 11 13.223 -4.232 -0.801 1.00 4.05 N ATOM 137 CA PRO C 11 12.225 -3.201 -1.118 1.00 3.68 C ATOM 138 C PRO C 11 11.438 -3.496 -2.400 1.00 2.90 C ATOM 139 O PRO C 11 11.385 -2.669 -3.313 1.00 3.43 O ATOM 140 CB PRO C 11 13.054 -1.919 -1.293 1.00 4.66 C ATOM 141 CG PRO C 11 14.414 -2.245 -0.777 1.00 5.25 C ATOM 142 CD PRO C 11 14.590 -3.721 -0.969 1.00 5.02 C ATOM 0 HA PRO C 11 11.471 -3.137 -0.333 1.00 3.68 H new ATOM 0 HB2 PRO C 11 13.094 -1.618 -2.340 1.00 4.66 H new ATOM 0 HB3 PRO C 11 12.614 -1.089 -0.740 1.00 4.66 H new ATOM 0 HG2 PRO C 11 15.179 -1.688 -1.317 1.00 5.25 H new ATOM 0 HG3 PRO C 11 14.506 -1.975 0.275 1.00 5.25 H new ATOM 0 HD2 PRO C 11 14.992 -3.956 -1.954 1.00 5.02 H new ATOM 0 HD3 PRO C 11 15.275 -4.146 -0.235 1.00 5.02 H new ATOM 150 N GLY C 12 10.831 -4.676 -2.459 1.00 2.28 N ATOM 151 CA GLY C 12 9.963 -5.014 -3.571 1.00 2.25 C ATOM 152 C GLY C 12 8.671 -4.231 -3.513 1.00 1.93 C ATOM 153 O GLY C 12 8.013 -4.009 -4.531 1.00 2.19 O ATOM 0 H GLY C 12 10.925 -5.407 -1.754 1.00 2.28 H new ATOM 0 HA2 GLY C 12 10.475 -4.808 -4.511 1.00 2.25 H new ATOM 0 HA3 GLY C 12 9.745 -6.082 -3.554 1.00 2.25 H new ATOM 157 N ALA C 13 8.307 -3.820 -2.308 1.00 1.67 N ATOM 158 CA ALA C 13 7.171 -2.943 -2.104 1.00 1.63 C ATOM 159 C ALA C 13 7.657 -1.571 -1.670 1.00 1.27 C ATOM 160 O ALA C 13 8.281 -1.426 -0.615 1.00 1.33 O ATOM 161 CB ALA C 13 6.221 -3.524 -1.069 1.00 2.07 C ATOM 0 H ALA C 13 8.790 -4.085 -1.450 1.00 1.67 H new ATOM 0 HA ALA C 13 6.626 -2.848 -3.043 1.00 1.63 H new ATOM 0 HB1 ALA C 13 5.376 -2.850 -0.932 1.00 2.07 H new ATOM 0 HB2 ALA C 13 5.859 -4.494 -1.411 1.00 2.07 H new ATOM 0 HB3 ALA C 13 6.746 -3.646 -0.121 1.00 2.07 H new ATOM 167 N ARG C 14 7.388 -0.575 -2.492 1.00 1.06 N ATOM 168 CA ARG C 14 7.848 0.778 -2.241 1.00 0.77 C ATOM 169 C ARG C 14 6.863 1.763 -2.853 1.00 0.65 C ATOM 170 O ARG C 14 6.293 1.495 -3.911 1.00 0.73 O ATOM 171 CB ARG C 14 9.244 0.961 -2.847 1.00 0.75 C ATOM 172 CG ARG C 14 9.903 2.288 -2.514 1.00 1.01 C ATOM 173 CD ARG C 14 11.304 2.380 -3.101 1.00 1.12 C ATOM 174 NE ARG C 14 11.295 2.368 -4.565 1.00 1.74 N ATOM 175 CZ ARG C 14 12.365 2.630 -5.321 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.532 2.911 -4.754 1.00 2.19 N ATOM 177 NH2 ARG C 14 12.266 2.607 -6.643 1.00 3.18 N ATOM 0 H ARG C 14 6.846 -0.680 -3.350 1.00 1.06 H new ATOM 0 HA ARG C 14 7.907 0.961 -1.168 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.887 0.152 -2.499 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.172 0.867 -3.931 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.292 3.105 -2.899 1.00 1.01 H new ATOM 0 HG3 ARG C 14 9.952 2.409 -1.432 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.783 3.294 -2.750 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.904 1.546 -2.737 1.00 1.12 H new ATOM 0 HE ARG C 14 10.418 2.146 -5.037 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.614 2.927 -3.737 1.00 2.19 H new ATOM 0 HH12 ARG C 14 14.346 3.110 -5.335 1.00 2.19 H new ATOM 0 HH21 ARG C 14 11.372 2.389 -7.084 1.00 3.18 H new ATOM 0 HH22 ARG C 14 13.084 2.807 -7.219 1.00 3.18 H new ATOM 191 N CYS C 15 6.647 2.889 -2.181 1.00 0.53 N ATOM 192 CA CYS C 15 5.724 3.898 -2.676 1.00 0.46 C ATOM 193 C CYS C 15 6.230 4.480 -3.988 1.00 0.42 C ATOM 194 O CYS C 15 7.173 5.268 -3.995 1.00 0.40 O ATOM 195 CB CYS C 15 5.547 5.018 -1.645 1.00 0.46 C ATOM 196 SG CYS C 15 4.486 6.373 -2.208 1.00 0.48 S ATOM 0 H CYS C 15 7.097 3.123 -1.296 1.00 0.53 H new ATOM 0 HA CYS C 15 4.758 3.422 -2.847 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.126 4.595 -0.733 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.527 5.420 -1.388 1.00 0.46 H new ATOM 201 N GLY C 16 5.594 4.097 -5.089 1.00 0.56 N ATOM 202 CA GLY C 16 5.991 4.585 -6.398 1.00 0.65 C ATOM 203 C GLY C 16 5.670 6.054 -6.587 1.00 0.54 C ATOM 204 O GLY C 16 6.123 6.683 -7.539 1.00 0.61 O ATOM 0 H GLY C 16 4.804 3.452 -5.098 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.062 4.429 -6.532 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.486 4.003 -7.169 1.00 0.65 H new ATOM 208 N VAL C 17 4.877 6.596 -5.676 1.00 0.52 N ATOM 209 CA VAL C 17 4.546 8.012 -5.693 1.00 0.65 C ATOM 210 C VAL C 17 5.718 8.834 -5.163 1.00 0.66 C ATOM 211 O VAL C 17 5.919 9.981 -5.550 1.00 0.86 O ATOM 212 CB VAL C 17 3.288 8.298 -4.843 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.918 9.775 -4.882 1.00 1.04 C ATOM 214 CG2 VAL C 17 2.122 7.443 -5.312 1.00 0.94 C ATOM 0 H VAL C 17 4.449 6.073 -4.912 1.00 0.52 H new ATOM 0 HA VAL C 17 4.340 8.296 -6.725 1.00 0.65 H new ATOM 0 HB VAL C 17 3.517 8.038 -3.809 1.00 0.78 H new ATOM 0 HG11 VAL C 17 2.029 9.944 -4.274 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.744 10.368 -4.489 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.716 10.072 -5.911 1.00 1.04 H new ATOM 0 HG21 VAL C 17 1.245 7.658 -4.702 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.902 7.668 -6.356 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.382 6.389 -5.215 1.00 0.94 H new ATOM 224 N CYS C 18 6.502 8.228 -4.285 1.00 0.55 N ATOM 225 CA CYS C 18 7.628 8.921 -3.673 1.00 0.70 C ATOM 226 C CYS C 18 8.967 8.379 -4.161 1.00 0.68 C ATOM 227 O CYS C 18 9.923 9.131 -4.335 1.00 0.84 O ATOM 228 CB CYS C 18 7.553 8.810 -2.153 1.00 0.82 C ATOM 229 SG CYS C 18 6.133 9.653 -1.431 1.00 0.82 S ATOM 0 H CYS C 18 6.381 7.262 -3.980 1.00 0.55 H new ATOM 0 HA CYS C 18 7.563 9.968 -3.970 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.517 7.756 -1.876 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.466 9.222 -1.723 1.00 0.82 H new ATOM 234 N GLY C 19 9.026 7.074 -4.384 1.00 0.60 N ATOM 235 CA GLY C 19 10.281 6.434 -4.717 1.00 0.67 C ATOM 236 C GLY C 19 11.029 6.022 -3.468 1.00 0.68 C ATOM 237 O GLY C 19 12.176 5.583 -3.530 1.00 0.77 O ATOM 0 H GLY C 19 8.224 6.446 -4.340 1.00 0.60 H new ATOM 0 HA2 GLY C 19 10.093 5.558 -5.338 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.896 7.115 -5.305 1.00 0.67 H new ATOM 241 N ASP C 20 10.359 6.158 -2.327 1.00 0.70 N ATOM 242 CA ASP C 20 10.964 5.868 -1.035 1.00 0.70 C ATOM 243 C ASP C 20 10.117 4.886 -0.245 1.00 0.52 C ATOM 244 O ASP C 20 8.906 4.785 -0.456 1.00 0.44 O ATOM 245 CB ASP C 20 11.136 7.147 -0.208 1.00 0.80 C ATOM 246 CG ASP C 20 12.202 8.068 -0.756 1.00 1.30 C ATOM 247 OD1 ASP C 20 13.384 7.662 -0.806 1.00 1.40 O ATOM 248 OD2 ASP C 20 11.865 9.203 -1.151 1.00 2.10 O ATOM 0 H ASP C 20 9.389 6.470 -2.274 1.00 0.70 H new ATOM 0 HA ASP C 20 11.942 5.429 -1.231 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.186 7.681 -0.173 1.00 0.80 H new ATOM 0 HB3 ASP C 20 11.389 6.878 0.818 1.00 0.80 H new ATOM 253 N GLY C 21 10.763 4.162 0.654 1.00 0.55 N ATOM 254 CA GLY C 21 10.054 3.263 1.540 1.00 0.51 C ATOM 255 C GLY C 21 10.228 3.664 2.988 1.00 0.45 C ATOM 256 O GLY C 21 9.973 2.875 3.900 1.00 0.51 O ATOM 0 H GLY C 21 11.774 4.181 0.787 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.994 3.261 1.286 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.418 2.246 1.396 1.00 0.51 H new ATOM 260 N THR C 22 10.675 4.894 3.193 1.00 0.44 N ATOM 261 CA THR C 22 10.900 5.423 4.527 1.00 0.46 C ATOM 262 C THR C 22 9.592 5.884 5.165 1.00 0.39 C ATOM 263 O THR C 22 8.858 6.691 4.584 1.00 0.41 O ATOM 264 CB THR C 22 11.894 6.595 4.482 1.00 0.60 C ATOM 265 OG1 THR C 22 13.102 6.173 3.838 1.00 1.06 O ATOM 266 CG2 THR C 22 12.207 7.102 5.881 1.00 0.90 C ATOM 0 H THR C 22 10.891 5.550 2.442 1.00 0.44 H new ATOM 0 HA THR C 22 11.319 4.620 5.134 1.00 0.46 H new ATOM 0 HB THR C 22 11.440 7.410 3.919 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.735 6.921 3.808 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.912 7.931 5.818 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.288 7.443 6.359 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.645 6.296 6.470 1.00 0.90 H new ATOM 274 N ASP C 23 9.312 5.357 6.360 1.00 0.41 N ATOM 275 CA ASP C 23 8.085 5.670 7.092 1.00 0.45 C ATOM 276 C ASP C 23 6.869 5.399 6.213 1.00 0.38 C ATOM 277 O ASP C 23 5.942 6.201 6.111 1.00 0.42 O ATOM 278 CB ASP C 23 8.104 7.122 7.587 1.00 0.59 C ATOM 279 CG ASP C 23 6.967 7.430 8.544 1.00 1.39 C ATOM 280 OD1 ASP C 23 6.929 6.844 9.644 1.00 1.75 O ATOM 281 OD2 ASP C 23 6.090 8.247 8.187 1.00 2.23 O ATOM 0 H ASP C 23 9.928 4.704 6.845 1.00 0.41 H new ATOM 0 HA ASP C 23 8.023 5.025 7.969 1.00 0.45 H new ATOM 0 HB2 ASP C 23 9.054 7.320 8.083 1.00 0.59 H new ATOM 0 HB3 ASP C 23 8.045 7.794 6.731 1.00 0.59 H new ATOM 286 N VAL C 24 6.893 4.251 5.564 1.00 0.33 N ATOM 287 CA VAL C 24 5.845 3.873 4.644 1.00 0.31 C ATOM 288 C VAL C 24 4.831 2.988 5.366 1.00 0.32 C ATOM 289 O VAL C 24 5.175 2.310 6.336 1.00 0.39 O ATOM 290 CB VAL C 24 6.444 3.141 3.420 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.660 1.662 3.694 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.589 3.355 2.187 1.00 1.16 C ATOM 0 H VAL C 24 7.636 3.559 5.661 1.00 0.33 H new ATOM 0 HA VAL C 24 5.337 4.768 4.284 1.00 0.31 H new ATOM 0 HB VAL C 24 7.425 3.576 3.228 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.082 1.186 2.809 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.347 1.544 4.532 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.706 1.194 3.938 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.033 2.830 1.341 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.586 2.969 2.368 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.533 4.420 1.964 1.00 1.16 H new ATOM 302 N LEU C 25 3.585 3.013 4.924 1.00 0.29 N ATOM 303 CA LEU C 25 2.547 2.234 5.577 1.00 0.30 C ATOM 304 C LEU C 25 2.372 0.889 4.892 1.00 0.30 C ATOM 305 O LEU C 25 2.551 0.764 3.677 1.00 0.34 O ATOM 306 CB LEU C 25 1.222 2.998 5.600 1.00 0.31 C ATOM 307 CG LEU C 25 1.239 4.306 6.397 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.114 4.988 6.321 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.622 4.045 7.849 1.00 0.48 C ATOM 0 H LEU C 25 3.269 3.559 4.123 1.00 0.29 H new ATOM 0 HA LEU C 25 2.858 2.059 6.607 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.931 3.220 4.573 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.453 2.347 6.016 1.00 0.31 H new ATOM 0 HG LEU C 25 1.987 4.967 5.958 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.086 5.916 6.892 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.352 5.209 5.281 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.877 4.329 6.736 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.628 4.986 8.398 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.898 3.367 8.300 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.614 3.595 7.888 1.00 0.48 H new ATOM 321 N ARG C 26 2.035 -0.112 5.687 1.00 0.31 N ATOM 322 CA ARG C 26 1.851 -1.470 5.200 1.00 0.33 C ATOM 323 C ARG C 26 0.371 -1.820 5.191 1.00 0.29 C ATOM 324 O ARG C 26 -0.397 -1.315 6.011 1.00 0.35 O ATOM 325 CB ARG C 26 2.607 -2.452 6.102 1.00 0.42 C ATOM 326 CG ARG C 26 4.105 -2.202 6.178 1.00 0.98 C ATOM 327 CD ARG C 26 4.792 -2.479 4.850 1.00 0.95 C ATOM 328 NE ARG C 26 4.616 -3.867 4.427 1.00 1.64 N ATOM 329 CZ ARG C 26 5.269 -4.432 3.414 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.183 -3.743 2.738 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.019 -5.695 3.094 1.00 3.18 N ATOM 0 H ARG C 26 1.881 -0.007 6.690 1.00 0.31 H new ATOM 0 HA ARG C 26 2.242 -1.540 4.185 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.190 -2.399 7.108 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.437 -3.466 5.739 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.286 -1.168 6.472 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.540 -2.835 6.951 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.390 -1.813 4.087 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.856 -2.258 4.938 1.00 0.95 H new ATOM 0 HE ARG C 26 3.948 -4.441 4.942 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.387 -2.777 2.995 1.00 2.24 H new ATOM 0 HH12 ARG C 26 6.681 -4.180 1.963 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.329 -6.228 3.623 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.517 -6.133 2.319 1.00 3.18 H new ATOM 345 N CYS C 27 -0.034 -2.681 4.270 1.00 0.29 N ATOM 346 CA CYS C 27 -1.414 -3.129 4.226 1.00 0.24 C ATOM 347 C CYS C 27 -1.593 -4.289 5.198 1.00 0.24 C ATOM 348 O CYS C 27 -0.729 -5.154 5.312 1.00 0.30 O ATOM 349 CB CYS C 27 -1.814 -3.543 2.803 1.00 0.29 C ATOM 350 SG CYS C 27 -3.606 -3.611 2.544 1.00 0.37 S ATOM 0 H CYS C 27 0.568 -3.080 3.550 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.066 -2.307 4.521 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.379 -2.839 2.093 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.386 -4.522 2.585 1.00 0.29 H new ATOM 355 N THR C 28 -2.703 -4.298 5.912 1.00 0.25 N ATOM 356 CA THR C 28 -2.927 -5.294 6.947 1.00 0.31 C ATOM 357 C THR C 28 -3.563 -6.570 6.402 1.00 0.33 C ATOM 358 O THR C 28 -3.592 -7.592 7.086 1.00 0.44 O ATOM 359 CB THR C 28 -3.799 -4.725 8.078 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.893 -3.981 7.521 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.977 -3.829 8.993 1.00 0.72 C ATOM 0 H THR C 28 -3.464 -3.628 5.796 1.00 0.25 H new ATOM 0 HA THR C 28 -1.945 -5.554 7.342 1.00 0.31 H new ATOM 0 HB THR C 28 -4.188 -5.556 8.667 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.586 -3.084 7.272 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.614 -3.437 9.786 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.163 -4.406 9.432 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.564 -3.001 8.417 1.00 0.72 H new ATOM 369 N HIS C 29 -4.067 -6.521 5.173 1.00 0.31 N ATOM 370 CA HIS C 29 -4.698 -7.676 4.579 1.00 0.36 C ATOM 371 C HIS C 29 -3.852 -8.208 3.415 1.00 0.34 C ATOM 372 O HIS C 29 -3.970 -9.369 3.030 1.00 0.40 O ATOM 373 CB HIS C 29 -6.124 -7.296 4.150 1.00 0.41 C ATOM 374 CG HIS C 29 -6.782 -8.272 3.238 1.00 0.68 C ATOM 375 ND1 HIS C 29 -6.654 -8.413 1.912 1.00 0.91 N flip ATOM 376 CD2 HIS C 29 -7.685 -9.226 3.646 1.00 1.16 C flip ATOM 377 CE1 HIS C 29 -7.472 -9.444 1.526 1.00 1.23 C flip ATOM 378 NE2 HIS C 29 -8.083 -9.920 2.596 1.00 1.43 N flip ATOM 0 H HIS C 29 -4.047 -5.693 4.577 1.00 0.31 H new ATOM 0 HA HIS C 29 -4.768 -8.487 5.304 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.739 -7.183 5.043 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.094 -6.324 3.658 1.00 0.41 H new ATOM 0 HD1 HIS C 29 -6.057 -7.855 1.301 1.00 0.91 H new ATOM 0 HD2 HIS C 29 -8.015 -9.382 4.662 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -7.596 -9.806 0.516 1.00 1.23 H new ATOM 387 N CYS C 30 -2.986 -7.364 2.867 1.00 0.29 N ATOM 388 CA CYS C 30 -2.082 -7.797 1.808 1.00 0.33 C ATOM 389 C CYS C 30 -0.714 -7.165 2.017 1.00 0.31 C ATOM 390 O CYS C 30 -0.500 -6.451 2.991 1.00 0.31 O ATOM 391 CB CYS C 30 -2.635 -7.441 0.417 1.00 0.42 C ATOM 392 SG CYS C 30 -2.277 -5.759 -0.148 1.00 0.79 S ATOM 0 H CYS C 30 -2.890 -6.384 3.135 1.00 0.29 H new ATOM 0 HA CYS C 30 -1.990 -8.882 1.854 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.228 -8.145 -0.309 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.716 -7.581 0.427 1.00 0.42 H new ATOM 397 N ALA C 31 0.195 -7.421 1.098 1.00 0.34 N ATOM 398 CA ALA C 31 1.551 -6.917 1.198 1.00 0.37 C ATOM 399 C ALA C 31 1.728 -5.706 0.301 1.00 0.36 C ATOM 400 O ALA C 31 1.668 -5.819 -0.926 1.00 0.42 O ATOM 401 CB ALA C 31 2.545 -8.003 0.824 1.00 0.47 C ATOM 0 H ALA C 31 0.017 -7.981 0.265 1.00 0.34 H new ATOM 0 HA ALA C 31 1.738 -6.616 2.229 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.559 -7.611 0.903 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.430 -8.850 1.500 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.361 -8.328 -0.200 1.00 0.47 H new ATOM 407 N ALA C 32 1.962 -4.556 0.911 1.00 0.32 N ATOM 408 CA ALA C 32 2.079 -3.310 0.174 1.00 0.35 C ATOM 409 C ALA C 32 2.777 -2.254 1.011 1.00 0.33 C ATOM 410 O ALA C 32 2.634 -2.226 2.233 1.00 0.40 O ATOM 411 CB ALA C 32 0.703 -2.815 -0.249 1.00 0.37 C ATOM 0 H ALA C 32 2.075 -4.460 1.920 1.00 0.32 H new ATOM 0 HA ALA C 32 2.678 -3.496 -0.718 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.806 -1.880 -0.800 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.228 -3.561 -0.886 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.088 -2.648 0.636 1.00 0.37 H new ATOM 417 N ALA C 33 3.532 -1.399 0.347 1.00 0.38 N ATOM 418 CA ALA C 33 4.195 -0.286 1.000 1.00 0.38 C ATOM 419 C ALA C 33 3.821 1.009 0.304 1.00 0.37 C ATOM 420 O ALA C 33 4.198 1.244 -0.846 1.00 0.42 O ATOM 421 CB ALA C 33 5.699 -0.485 0.988 1.00 0.45 C ATOM 0 H ALA C 33 3.703 -1.456 -0.657 1.00 0.38 H new ATOM 0 HA ALA C 33 3.869 -0.235 2.039 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.182 0.359 1.482 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.948 -1.405 1.516 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.049 -0.551 -0.042 1.00 0.45 H new ATOM 427 N PHE C 34 3.071 1.841 1.001 1.00 0.34 N ATOM 428 CA PHE C 34 2.617 3.103 0.452 1.00 0.36 C ATOM 429 C PHE C 34 2.273 4.057 1.581 1.00 0.32 C ATOM 430 O PHE C 34 1.797 3.635 2.629 1.00 0.36 O ATOM 431 CB PHE C 34 1.383 2.881 -0.434 1.00 0.45 C ATOM 432 CG PHE C 34 0.173 2.395 0.323 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.045 1.059 0.671 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.827 3.280 0.695 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.059 0.617 1.373 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.931 2.843 1.398 1.00 0.56 C ATOM 437 CZ PHE C 34 -2.047 1.509 1.738 1.00 0.61 C ATOM 0 H PHE C 34 2.761 1.663 1.956 1.00 0.34 H new ATOM 0 HA PHE C 34 3.414 3.533 -0.155 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.135 3.816 -0.937 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.630 2.157 -1.211 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.816 0.357 0.390 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.741 4.324 0.431 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.149 -0.426 1.636 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.703 3.543 1.682 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.910 1.165 2.289 1.00 0.61 H new ATOM 447 N HIS C 35 2.549 5.332 1.387 1.00 0.32 N ATOM 448 CA HIS C 35 2.084 6.342 2.320 1.00 0.32 C ATOM 449 C HIS C 35 0.595 6.552 2.090 1.00 0.33 C ATOM 450 O HIS C 35 0.155 6.539 0.936 1.00 0.36 O ATOM 451 CB HIS C 35 2.825 7.670 2.129 1.00 0.33 C ATOM 452 CG HIS C 35 4.321 7.573 2.204 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.092 7.360 1.082 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.139 7.686 3.281 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.347 7.354 1.494 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.426 7.545 2.819 1.00 0.42 N ATOM 0 H HIS C 35 3.088 5.692 0.599 1.00 0.32 H new ATOM 0 HA HIS C 35 2.278 6.000 3.337 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.550 8.087 1.160 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.482 8.374 2.888 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.837 7.854 4.304 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.200 7.213 0.847 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.279 7.579 3.378 1.00 0.42 H new ATOM 464 N TRP C 36 -0.174 6.724 3.151 1.00 0.33 N ATOM 465 CA TRP C 36 -1.624 6.844 3.026 1.00 0.34 C ATOM 466 C TRP C 36 -1.993 7.952 2.047 1.00 0.28 C ATOM 467 O TRP C 36 -2.741 7.725 1.094 1.00 0.37 O ATOM 468 CB TRP C 36 -2.262 7.113 4.392 1.00 0.47 C ATOM 469 CG TRP C 36 -3.754 7.221 4.341 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.502 8.342 4.554 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.680 6.169 4.046 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.837 8.049 4.423 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.972 6.723 4.107 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.540 4.812 3.739 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.116 5.967 3.870 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.677 4.064 3.504 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.950 4.643 3.571 1.00 0.68 C ATOM 0 H TRP C 36 0.176 6.784 4.107 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.009 5.900 2.640 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.986 6.312 5.077 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.852 8.037 4.800 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.103 9.317 4.791 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.604 8.711 4.542 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.562 4.358 3.687 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.100 6.410 3.920 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.583 3.015 3.265 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.820 4.031 3.382 1.00 0.68 H new ATOM 488 N ARG C 37 -1.408 9.127 2.256 1.00 0.35 N ATOM 489 CA ARG C 37 -1.714 10.313 1.456 1.00 0.44 C ATOM 490 C ARG C 37 -1.321 10.142 -0.009 1.00 0.41 C ATOM 491 O ARG C 37 -1.750 10.910 -0.870 1.00 0.51 O ATOM 492 CB ARG C 37 -1.003 11.532 2.033 1.00 0.61 C ATOM 493 CG ARG C 37 -1.481 11.918 3.420 1.00 0.70 C ATOM 494 CD ARG C 37 -0.888 13.247 3.850 1.00 1.05 C ATOM 495 NE ARG C 37 -1.208 14.315 2.902 1.00 1.72 N ATOM 496 CZ ARG C 37 -0.703 15.546 2.969 1.00 2.32 C ATOM 497 NH1 ARG C 37 0.142 15.872 3.941 1.00 2.37 N ATOM 498 NH2 ARG C 37 -1.039 16.449 2.058 1.00 3.33 N ATOM 0 H ARG C 37 -0.710 9.286 2.982 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.794 10.456 1.496 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.068 11.333 2.070 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.147 12.378 1.360 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.569 11.982 3.429 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -1.201 11.143 4.134 1.00 0.70 H new ATOM 0 HD2 ARG C 37 -1.266 13.512 4.837 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.194 13.151 3.938 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.857 14.104 2.144 1.00 1.72 H new ATOM 0 HH11 ARG C 37 0.407 15.178 4.640 1.00 2.37 H new ATOM 0 HH12 ARG C 37 0.526 16.816 3.988 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -1.683 16.201 1.307 1.00 3.33 H new ATOM 0 HH22 ARG C 37 -0.653 17.392 2.108 1.00 3.33 H new ATOM 512 N CYS C 38 -0.508 9.138 -0.284 1.00 0.37 N ATOM 513 CA CYS C 38 -0.053 8.869 -1.636 1.00 0.36 C ATOM 514 C CYS C 38 -1.085 8.036 -2.398 1.00 0.36 C ATOM 515 O CYS C 38 -1.087 7.999 -3.627 1.00 0.42 O ATOM 516 CB CYS C 38 1.310 8.183 -1.586 1.00 0.34 C ATOM 517 SG CYS C 38 2.519 9.122 -0.624 1.00 0.54 S ATOM 0 H CYS C 38 -0.147 8.491 0.417 1.00 0.37 H new ATOM 0 HA CYS C 38 0.058 9.809 -2.177 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.198 7.189 -1.153 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.683 8.048 -2.601 1.00 0.34 H new ATOM 522 N HIS C 39 -1.949 7.349 -1.656 1.00 0.35 N ATOM 523 CA HIS C 39 -3.034 6.577 -2.260 1.00 0.39 C ATOM 524 C HIS C 39 -4.387 7.241 -2.010 1.00 0.46 C ATOM 525 O HIS C 39 -5.333 7.038 -2.766 1.00 0.61 O ATOM 526 CB HIS C 39 -3.061 5.149 -1.710 1.00 0.43 C ATOM 527 CG HIS C 39 -2.131 4.200 -2.404 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.430 2.870 -2.595 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.898 4.383 -2.934 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.426 2.276 -3.205 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.482 3.171 -3.427 1.00 0.56 N ATOM 0 H HIS C 39 -1.920 7.310 -0.637 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.849 6.543 -3.334 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.808 5.176 -0.650 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.077 4.763 -1.786 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.345 5.310 -2.963 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.382 1.232 -3.478 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.410 2.992 -3.889 1.00 0.56 H new ATOM 540 N PHE C 40 -4.476 8.009 -0.936 1.00 0.41 N ATOM 541 CA PHE C 40 -5.715 8.678 -0.561 1.00 0.49 C ATOM 542 C PHE C 40 -5.445 10.138 -0.223 1.00 0.54 C ATOM 543 O PHE C 40 -4.442 10.454 0.412 1.00 0.72 O ATOM 544 CB PHE C 40 -6.350 7.989 0.652 1.00 0.51 C ATOM 545 CG PHE C 40 -6.943 6.637 0.364 1.00 0.56 C ATOM 546 CD1 PHE C 40 -6.138 5.513 0.262 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.312 6.492 0.211 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.689 4.271 0.011 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.867 5.253 -0.042 1.00 0.80 C ATOM 550 CZ PHE C 40 -8.055 4.141 -0.140 1.00 0.77 C ATOM 0 H PHE C 40 -3.697 8.187 -0.302 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.401 8.622 -1.406 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.594 7.881 1.430 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.130 8.636 1.054 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -5.069 5.609 0.380 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.953 7.358 0.290 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -6.052 3.403 -0.067 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.936 5.154 -0.163 1.00 0.80 H new ATOM 0 HZ PHE C 40 -8.488 3.171 -0.335 1.00 0.77 H new ATOM 560 N PRO C 41 -6.328 11.048 -0.658 1.00 0.89 N ATOM 561 CA PRO C 41 -6.231 12.466 -0.316 1.00 1.04 C ATOM 562 C PRO C 41 -6.306 12.683 1.191 1.00 1.30 C ATOM 563 O PRO C 41 -6.981 11.941 1.908 1.00 1.93 O ATOM 564 CB PRO C 41 -7.437 13.103 -1.017 1.00 1.81 C ATOM 565 CG PRO C 41 -8.355 11.970 -1.327 1.00 2.12 C ATOM 566 CD PRO C 41 -7.476 10.773 -1.530 1.00 1.43 C ATOM 0 HA PRO C 41 -5.281 12.900 -0.629 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.922 13.838 -0.375 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.134 13.624 -1.925 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.059 11.804 -0.512 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -8.944 12.178 -2.220 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.982 9.849 -1.250 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.174 10.667 -2.572 1.00 1.43 H new ATOM 574 N ALA C 42 -5.614 13.717 1.650 1.00 1.64 N ATOM 575 CA ALA C 42 -5.436 13.989 3.077 1.00 2.34 C ATOM 576 C ALA C 42 -6.758 14.233 3.800 1.00 1.92 C ATOM 577 O ALA C 42 -6.826 14.143 5.029 1.00 2.41 O ATOM 578 CB ALA C 42 -4.513 15.183 3.269 1.00 3.30 C ATOM 0 H ALA C 42 -5.156 14.397 1.043 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.989 13.098 3.518 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.387 15.378 4.334 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.542 14.968 2.822 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -4.948 16.060 2.789 1.00 3.30 H new ATOM 584 N GLY C 43 -7.797 14.560 3.042 1.00 1.37 N ATOM 585 CA GLY C 43 -9.105 14.763 3.629 1.00 1.46 C ATOM 586 C GLY C 43 -9.748 13.458 4.045 1.00 1.21 C ATOM 587 O GLY C 43 -10.616 13.434 4.920 1.00 1.41 O ATOM 0 H GLY C 43 -7.756 14.688 2.031 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -9.015 15.416 4.497 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.749 15.272 2.912 1.00 1.46 H new ATOM 591 N THR C 44 -9.311 12.371 3.424 1.00 0.90 N ATOM 592 CA THR C 44 -9.825 11.047 3.726 1.00 0.76 C ATOM 593 C THR C 44 -9.144 10.495 4.977 1.00 0.65 C ATOM 594 O THR C 44 -7.952 10.723 5.197 1.00 0.73 O ATOM 595 CB THR C 44 -9.599 10.092 2.534 1.00 0.83 C ATOM 596 OG1 THR C 44 -10.132 10.678 1.335 1.00 1.03 O ATOM 597 CG2 THR C 44 -10.261 8.741 2.773 1.00 0.99 C ATOM 0 H THR C 44 -8.593 12.384 2.700 1.00 0.90 H new ATOM 0 HA THR C 44 -10.897 11.124 3.908 1.00 0.76 H new ATOM 0 HB THR C 44 -8.526 9.935 2.427 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.985 10.070 0.581 1.00 1.03 H new ATOM 0 HG21 THR C 44 -10.083 8.092 1.916 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.840 8.283 3.668 1.00 0.99 H new ATOM 0 HG23 THR C 44 -11.334 8.880 2.907 1.00 0.99 H new ATOM 605 N SER C 45 -9.897 9.773 5.792 1.00 0.67 N ATOM 606 CA SER C 45 -9.393 9.289 7.065 1.00 0.69 C ATOM 607 C SER C 45 -8.721 7.930 6.907 1.00 0.61 C ATOM 608 O SER C 45 -9.271 7.021 6.280 1.00 0.66 O ATOM 609 CB SER C 45 -10.543 9.181 8.065 1.00 0.91 C ATOM 610 OG SER C 45 -11.333 10.358 8.058 1.00 1.60 O ATOM 0 H SER C 45 -10.862 9.509 5.593 1.00 0.67 H new ATOM 0 HA SER C 45 -8.651 9.998 7.432 1.00 0.69 H new ATOM 0 HB2 SER C 45 -11.164 8.320 7.819 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.145 9.011 9.066 1.00 0.91 H new ATOM 0 HG SER C 45 -12.064 10.265 8.704 1.00 1.60 H new ATOM 616 N ARG C 46 -7.527 7.807 7.467 1.00 0.66 N ATOM 617 CA ARG C 46 -6.807 6.545 7.471 1.00 0.70 C ATOM 618 C ARG C 46 -7.414 5.603 8.507 1.00 0.82 C ATOM 619 O ARG C 46 -7.616 5.989 9.660 1.00 0.97 O ATOM 620 CB ARG C 46 -5.320 6.780 7.761 1.00 0.86 C ATOM 621 CG ARG C 46 -5.051 7.570 9.033 1.00 1.10 C ATOM 622 CD ARG C 46 -3.563 7.694 9.312 1.00 1.09 C ATOM 623 NE ARG C 46 -3.286 8.656 10.378 1.00 1.43 N ATOM 624 CZ ARG C 46 -2.215 8.607 11.172 1.00 1.76 C ATOM 625 NH1 ARG C 46 -1.354 7.598 11.076 1.00 1.65 N ATOM 626 NH2 ARG C 46 -2.013 9.560 12.074 1.00 2.68 N ATOM 0 H ARG C 46 -7.034 8.572 7.927 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.894 6.085 6.487 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.818 5.815 7.833 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.876 7.308 6.917 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -5.489 8.564 8.944 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -5.540 7.081 9.876 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.163 6.719 9.590 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -3.048 8.002 8.402 1.00 1.09 H new ATOM 0 HE ARG C 46 -3.954 9.413 10.524 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.511 6.857 10.393 1.00 1.65 H new ATOM 0 HH12 ARG C 46 -0.537 7.565 11.685 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -2.677 10.330 12.160 1.00 2.68 H new ATOM 0 HH22 ARG C 46 -1.194 9.522 12.681 1.00 2.68 H new ATOM 640 N PRO C 47 -7.741 4.364 8.107 1.00 0.82 N ATOM 641 CA PRO C 47 -8.355 3.387 9.006 1.00 1.01 C ATOM 642 C PRO C 47 -7.442 3.018 10.166 1.00 1.13 C ATOM 643 O PRO C 47 -6.258 2.727 9.975 1.00 1.14 O ATOM 644 CB PRO C 47 -8.597 2.160 8.117 1.00 1.02 C ATOM 645 CG PRO C 47 -8.500 2.660 6.717 1.00 0.83 C ATOM 646 CD PRO C 47 -7.548 3.819 6.756 1.00 0.70 C ATOM 0 HA PRO C 47 -9.264 3.781 9.461 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -7.856 1.384 8.309 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.576 1.722 8.311 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -8.137 1.879 6.048 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.477 2.970 6.345 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.518 3.500 6.593 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.779 4.556 5.987 1.00 0.70 H new ATOM 654 N GLY C 48 -7.998 3.036 11.367 1.00 1.31 N ATOM 655 CA GLY C 48 -7.253 2.631 12.536 1.00 1.49 C ATOM 656 C GLY C 48 -7.449 1.160 12.825 1.00 1.61 C ATOM 657 O GLY C 48 -6.622 0.525 13.482 1.00 1.90 O ATOM 0 H GLY C 48 -8.958 3.326 11.552 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -6.193 2.837 12.385 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -7.572 3.219 13.396 1.00 1.49 H new ATOM 661 N THR C 49 -8.546 0.619 12.313 1.00 1.53 N ATOM 662 CA THR C 49 -8.858 -0.791 12.463 1.00 1.70 C ATOM 663 C THR C 49 -8.265 -1.597 11.311 1.00 1.25 C ATOM 664 O THR C 49 -8.963 -2.359 10.640 1.00 1.89 O ATOM 665 CB THR C 49 -10.383 -1.009 12.517 1.00 2.25 C ATOM 666 OG1 THR C 49 -11.019 -0.296 11.444 1.00 2.72 O ATOM 667 CG2 THR C 49 -10.948 -0.542 13.849 1.00 2.75 C ATOM 0 H THR C 49 -9.241 1.145 11.784 1.00 1.53 H new ATOM 0 HA THR C 49 -8.419 -1.134 13.400 1.00 1.70 H new ATOM 0 HB THR C 49 -10.581 -2.076 12.411 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.987 -0.441 11.484 1.00 2.72 H new ATOM 0 HG21 THR C 49 -12.026 -0.705 13.865 1.00 2.75 H new ATOM 0 HG22 THR C 49 -10.484 -1.105 14.659 1.00 2.75 H new ATOM 0 HG23 THR C 49 -10.740 0.520 13.980 1.00 2.75 H new ATOM 675 N GLY C 50 -6.974 -1.417 11.082 1.00 0.82 N ATOM 676 CA GLY C 50 -6.315 -2.105 9.995 1.00 0.74 C ATOM 677 C GLY C 50 -6.115 -1.212 8.790 1.00 0.57 C ATOM 678 O GLY C 50 -7.076 -0.855 8.107 1.00 0.60 O ATOM 0 H GLY C 50 -6.370 -0.805 11.631 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.348 -2.475 10.335 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.906 -2.974 9.707 1.00 0.74 H new ATOM 682 N LEU C 51 -4.867 -0.835 8.542 1.00 0.50 N ATOM 683 CA LEU C 51 -4.528 -0.026 7.380 1.00 0.41 C ATOM 684 C LEU C 51 -4.747 -0.850 6.111 1.00 0.32 C ATOM 685 O LEU C 51 -4.181 -1.935 5.957 1.00 0.33 O ATOM 686 CB LEU C 51 -3.068 0.450 7.492 1.00 0.50 C ATOM 687 CG LEU C 51 -2.665 1.661 6.632 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.612 1.304 5.154 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.619 2.825 6.863 1.00 0.86 C ATOM 0 H LEU C 51 -4.071 -1.078 9.132 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.169 0.854 7.334 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.869 0.693 8.536 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.418 -0.384 7.230 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.663 1.963 6.938 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.324 2.183 4.577 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -1.880 0.512 4.997 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.594 0.961 4.827 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.317 3.671 6.246 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.632 2.524 6.595 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.592 3.114 7.914 1.00 0.86 H new ATOM 701 N ARG C 52 -5.575 -0.339 5.215 1.00 0.32 N ATOM 702 CA ARG C 52 -5.941 -1.067 4.008 1.00 0.33 C ATOM 703 C ARG C 52 -5.597 -0.259 2.767 1.00 0.32 C ATOM 704 O ARG C 52 -5.845 0.943 2.710 1.00 0.42 O ATOM 705 CB ARG C 52 -7.439 -1.388 4.023 1.00 0.48 C ATOM 706 CG ARG C 52 -7.849 -2.329 5.144 1.00 0.66 C ATOM 707 CD ARG C 52 -9.354 -2.327 5.364 1.00 0.79 C ATOM 708 NE ARG C 52 -10.094 -2.906 4.245 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.415 -2.809 4.108 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.132 -2.162 5.018 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.021 -3.362 3.066 1.00 2.65 N ATOM 0 H ARG C 52 -6.009 0.580 5.300 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.374 -1.998 3.983 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.000 -0.458 4.117 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.716 -1.833 3.067 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.518 -3.340 4.908 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.347 -2.036 6.066 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.584 -2.884 6.272 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.691 -1.303 5.525 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.571 -3.412 3.530 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.671 -1.738 5.823 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.144 -2.088 4.912 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.475 -3.864 2.366 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.033 -3.285 2.965 1.00 2.65 H new ATOM 725 N CYS C 53 -5.002 -0.922 1.785 1.00 0.33 N ATOM 726 CA CYS C 53 -4.705 -0.286 0.513 1.00 0.41 C ATOM 727 C CYS C 53 -5.987 -0.183 -0.307 1.00 0.45 C ATOM 728 O CYS C 53 -6.920 -0.948 -0.049 1.00 0.47 O ATOM 729 CB CYS C 53 -3.631 -1.077 -0.245 1.00 0.47 C ATOM 730 SG CYS C 53 -4.221 -2.600 -1.021 1.00 0.49 S ATOM 0 H CYS C 53 -4.716 -1.899 1.846 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.315 0.716 0.690 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.202 -0.436 -1.015 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.826 -1.326 0.447 1.00 0.47 H new ATOM 735 N ARG C 54 -6.051 0.720 -1.286 1.00 0.58 N ATOM 736 CA ARG C 54 -7.328 0.999 -1.960 1.00 0.68 C ATOM 737 C ARG C 54 -7.945 -0.271 -2.553 1.00 0.64 C ATOM 738 O ARG C 54 -9.167 -0.406 -2.597 1.00 0.68 O ATOM 739 CB ARG C 54 -7.198 2.093 -3.037 1.00 0.87 C ATOM 740 CG ARG C 54 -6.131 1.835 -4.085 1.00 1.28 C ATOM 741 CD ARG C 54 -6.304 2.732 -5.307 1.00 1.82 C ATOM 742 NE ARG C 54 -6.324 4.162 -4.972 1.00 2.43 N ATOM 743 CZ ARG C 54 -5.811 5.124 -5.749 1.00 3.20 C ATOM 744 NH1 ARG C 54 -5.190 4.812 -6.881 1.00 3.47 N ATOM 745 NH2 ARG C 54 -5.920 6.394 -5.391 1.00 4.09 N ATOM 0 H ARG C 54 -5.257 1.261 -1.627 1.00 0.58 H new ATOM 0 HA ARG C 54 -8.001 1.377 -1.191 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -8.159 2.205 -3.538 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -6.982 3.042 -2.546 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -5.146 2.002 -3.649 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.170 0.790 -4.393 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.493 2.540 -6.009 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -7.233 2.470 -5.814 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.756 4.440 -4.091 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -5.102 3.835 -7.162 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -4.801 5.549 -7.469 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -6.395 6.640 -4.523 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -5.529 7.126 -5.984 1.00 4.09 H new ATOM 759 N SER C 55 -7.102 -1.210 -2.967 1.00 0.62 N ATOM 760 CA SER C 55 -7.579 -2.466 -3.529 1.00 0.65 C ATOM 761 C SER C 55 -8.316 -3.291 -2.467 1.00 0.60 C ATOM 762 O SER C 55 -9.412 -3.798 -2.716 1.00 0.68 O ATOM 763 CB SER C 55 -6.406 -3.265 -4.109 1.00 0.72 C ATOM 764 OG SER C 55 -6.858 -4.411 -4.812 1.00 1.54 O ATOM 0 H SER C 55 -6.086 -1.125 -2.924 1.00 0.62 H new ATOM 0 HA SER C 55 -8.281 -2.240 -4.332 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.827 -2.630 -4.780 1.00 0.72 H new ATOM 0 HB3 SER C 55 -5.738 -3.570 -3.304 1.00 0.72 H new ATOM 0 HG SER C 55 -6.088 -4.899 -5.171 1.00 1.54 H new ATOM 770 N CYS C 56 -7.725 -3.405 -1.278 1.00 0.52 N ATOM 771 CA CYS C 56 -8.335 -4.169 -0.187 1.00 0.54 C ATOM 772 C CYS C 56 -9.542 -3.439 0.390 1.00 0.61 C ATOM 773 O CYS C 56 -10.422 -4.055 0.987 1.00 0.72 O ATOM 774 CB CYS C 56 -7.325 -4.442 0.928 1.00 0.50 C ATOM 775 SG CYS C 56 -5.987 -5.560 0.464 1.00 0.65 S ATOM 0 H CYS C 56 -6.828 -2.980 -1.045 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.665 -5.119 -0.607 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.895 -3.494 1.252 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.852 -4.862 1.785 1.00 0.50 H new ATOM 780 N SER C 57 -9.572 -2.125 0.221 1.00 0.62 N ATOM 781 CA SER C 57 -10.674 -1.313 0.718 1.00 0.74 C ATOM 782 C SER C 57 -11.890 -1.414 -0.204 1.00 0.89 C ATOM 783 O SER C 57 -12.923 -0.788 0.043 1.00 1.13 O ATOM 784 CB SER C 57 -10.228 0.142 0.845 1.00 0.78 C ATOM 785 OG SER C 57 -9.113 0.254 1.713 1.00 1.25 O ATOM 0 H SER C 57 -8.843 -1.597 -0.258 1.00 0.62 H new ATOM 0 HA SER C 57 -10.963 -1.688 1.700 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.970 0.535 -0.138 1.00 0.78 H new ATOM 0 HB3 SER C 57 -11.051 0.747 1.224 1.00 0.78 H new ATOM 0 HG SER C 57 -8.316 -0.104 1.269 1.00 1.25 H new ATOM 791 N GLY C 58 -11.759 -2.204 -1.265 1.00 0.86 N ATOM 792 CA GLY C 58 -12.847 -2.385 -2.204 1.00 1.06 C ATOM 793 C GLY C 58 -13.039 -1.169 -3.078 1.00 1.50 C ATOM 794 O GLY C 58 -12.096 -0.699 -3.714 1.00 2.19 O ATOM 0 H GLY C 58 -10.912 -2.725 -1.491 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.647 -3.255 -2.830 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.768 -2.590 -1.658 1.00 1.06 H new ATOM 798 N ASP C 59 -14.256 -0.655 -3.114 1.00 2.14 N ATOM 799 CA ASP C 59 -14.535 0.567 -3.846 1.00 3.08 C ATOM 800 C ASP C 59 -14.342 1.766 -2.932 1.00 3.78 C ATOM 801 O ASP C 59 -14.754 1.750 -1.770 1.00 4.32 O ATOM 802 CB ASP C 59 -15.956 0.558 -4.426 1.00 3.95 C ATOM 803 CG ASP C 59 -17.034 0.523 -3.362 1.00 4.66 C ATOM 804 OD1 ASP C 59 -17.383 -0.587 -2.902 1.00 5.12 O ATOM 805 OD2 ASP C 59 -17.546 1.603 -2.993 1.00 5.15 O ATOM 0 H ASP C 59 -15.065 -1.064 -2.646 1.00 2.14 H new ATOM 0 HA ASP C 59 -13.838 0.635 -4.682 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -16.094 1.444 -5.045 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -16.070 -0.308 -5.078 1.00 3.95 H new ATOM 810 N VAL C 60 -13.686 2.789 -3.445 1.00 4.28 N ATOM 811 CA VAL C 60 -13.431 3.989 -2.670 1.00 5.35 C ATOM 812 C VAL C 60 -14.531 5.015 -2.908 1.00 6.12 C ATOM 813 O VAL C 60 -14.909 5.280 -4.050 1.00 6.50 O ATOM 814 CB VAL C 60 -12.062 4.609 -3.022 1.00 5.93 C ATOM 815 CG1 VAL C 60 -11.786 5.834 -2.163 1.00 6.76 C ATOM 816 CG2 VAL C 60 -10.952 3.580 -2.861 1.00 6.03 C ATOM 0 H VAL C 60 -13.319 2.814 -4.396 1.00 4.28 H new ATOM 0 HA VAL C 60 -13.418 3.704 -1.618 1.00 5.35 H new ATOM 0 HB VAL C 60 -12.090 4.925 -4.065 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -10.816 6.254 -2.429 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -12.563 6.580 -2.332 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -11.781 5.547 -1.111 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -9.994 4.035 -3.114 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -10.927 3.231 -1.829 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -11.139 2.736 -3.525 1.00 6.03 H new ATOM 826 N THR C 61 -15.065 5.565 -1.832 1.00 6.63 N ATOM 827 CA THR C 61 -16.093 6.582 -1.934 1.00 7.54 C ATOM 828 C THR C 61 -15.457 7.968 -1.985 1.00 8.48 C ATOM 829 O THR C 61 -14.765 8.370 -1.048 1.00 8.83 O ATOM 830 CB THR C 61 -17.075 6.502 -0.749 1.00 7.91 C ATOM 831 OG1 THR C 61 -16.353 6.544 0.488 1.00 7.75 O ATOM 832 CG2 THR C 61 -17.902 5.227 -0.814 1.00 8.22 C ATOM 0 H THR C 61 -14.802 5.323 -0.877 1.00 6.63 H new ATOM 0 HA THR C 61 -16.651 6.405 -2.854 1.00 7.54 H new ATOM 0 HB THR C 61 -17.749 7.356 -0.807 1.00 7.91 H new ATOM 0 HG1 THR C 61 -15.539 7.077 0.373 1.00 7.75 H new ATOM 0 HG21 THR C 61 -18.587 5.194 0.033 1.00 8.22 H new ATOM 0 HG22 THR C 61 -18.472 5.210 -1.743 1.00 8.22 H new ATOM 0 HG23 THR C 61 -17.240 4.362 -0.779 1.00 8.22 H new ATOM 840 N PRO C 62 -15.659 8.699 -3.092 1.00 9.10 N ATOM 841 CA PRO C 62 -15.111 10.049 -3.264 1.00 10.15 C ATOM 842 C PRO C 62 -15.502 10.982 -2.121 1.00 10.94 C ATOM 843 O PRO C 62 -16.657 11.000 -1.686 1.00 11.04 O ATOM 844 CB PRO C 62 -15.737 10.526 -4.577 1.00 10.68 C ATOM 845 CG PRO C 62 -16.062 9.278 -5.318 1.00 10.16 C ATOM 846 CD PRO C 62 -16.433 8.267 -4.271 1.00 9.07 C ATOM 0 HA PRO C 62 -14.021 10.046 -3.273 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -16.631 11.122 -4.395 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -15.045 11.152 -5.141 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -16.885 9.440 -6.015 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -15.209 8.938 -5.905 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -17.505 8.269 -4.072 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -16.168 7.255 -4.577 1.00 9.07 H new ATOM 854 N ALA C 63 -14.531 11.735 -1.626 1.00 11.65 N ATOM 855 CA ALA C 63 -14.766 12.672 -0.541 1.00 12.54 C ATOM 856 C ALA C 63 -15.566 13.872 -1.034 1.00 13.45 C ATOM 857 O ALA C 63 -15.239 14.461 -2.067 1.00 13.86 O ATOM 858 CB ALA C 63 -13.447 13.122 0.065 1.00 13.10 C ATOM 0 H ALA C 63 -13.568 11.714 -1.962 1.00 11.65 H new ATOM 0 HA ALA C 63 -15.347 12.168 0.231 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -13.640 13.824 0.876 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -12.911 12.256 0.454 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -12.843 13.609 -0.700 1.00 13.10 H new ATOM 864 N PRO C 64 -16.638 14.230 -0.313 1.00 13.89 N ATOM 865 CA PRO C 64 -17.495 15.357 -0.683 1.00 14.85 C ATOM 866 C PRO C 64 -16.794 16.706 -0.517 1.00 15.87 C ATOM 867 O PRO C 64 -16.875 17.340 0.537 1.00 16.55 O ATOM 868 CB PRO C 64 -18.683 15.239 0.278 1.00 15.07 C ATOM 869 CG PRO C 64 -18.163 14.478 1.448 1.00 14.50 C ATOM 870 CD PRO C 64 -17.107 13.553 0.910 1.00 13.64 C ATOM 0 HA PRO C 64 -17.781 15.320 -1.734 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -19.047 16.222 0.577 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -19.519 14.719 -0.190 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -17.746 15.152 2.197 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -18.961 13.917 1.934 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -16.297 13.412 1.625 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -17.514 12.566 0.690 1.00 13.64 H new ATOM 878 N VAL C 65 -16.101 17.134 -1.566 1.00 16.09 N ATOM 879 CA VAL C 65 -15.412 18.421 -1.565 1.00 17.13 C ATOM 880 C VAL C 65 -16.241 19.485 -2.275 1.00 17.88 C ATOM 881 O VAL C 65 -15.751 20.574 -2.584 1.00 18.07 O ATOM 882 CB VAL C 65 -14.025 18.329 -2.240 1.00 17.14 C ATOM 883 CG1 VAL C 65 -13.095 17.436 -1.438 1.00 17.22 C ATOM 884 CG2 VAL C 65 -14.150 17.819 -3.670 1.00 16.99 C ATOM 0 H VAL C 65 -16.001 16.606 -2.433 1.00 16.09 H new ATOM 0 HA VAL C 65 -15.275 18.702 -0.521 1.00 17.13 H new ATOM 0 HB VAL C 65 -13.599 19.332 -2.271 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -12.124 17.385 -1.931 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -12.972 17.846 -0.436 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -13.520 16.435 -1.371 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -13.161 17.763 -4.124 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -14.603 16.828 -3.664 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -14.775 18.501 -4.246 1.00 16.99 H new ATOM 894 N GLU C 66 -17.495 19.162 -2.538 1.00 18.42 N ATOM 895 CA GLU C 66 -18.393 20.084 -3.207 1.00 19.24 C ATOM 896 C GLU C 66 -19.801 19.917 -2.657 1.00 19.89 C ATOM 897 O GLU C 66 -20.530 19.028 -3.140 1.00 20.26 O ATOM 898 CB GLU C 66 -18.375 19.841 -4.719 1.00 19.51 C ATOM 899 CG GLU C 66 -19.095 20.915 -5.517 1.00 19.47 C ATOM 900 CD GLU C 66 -18.525 22.296 -5.274 1.00 19.59 C ATOM 901 OE1 GLU C 66 -17.436 22.598 -5.805 1.00 19.53 O ATOM 902 OE2 GLU C 66 -19.166 23.088 -4.554 1.00 19.84 O ATOM 903 OXT GLU C 66 -20.162 20.655 -1.722 1.00 20.13 O ATOM 0 H GLU C 66 -17.915 18.264 -2.297 1.00 18.42 H new ATOM 0 HA GLU C 66 -18.060 21.105 -3.021 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -17.340 19.782 -5.057 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -18.834 18.875 -4.929 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -19.029 20.680 -6.579 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -20.153 20.911 -5.255 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.586 8.114 -0.708 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.021 -4.382 0.426 1.00 0.49 ZN