USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=8 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 28 THR OG1 : rot -63:sc= -0.51 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.445 X(o=-0.95,f=-0.74) USER MOD Single : C 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 7 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : C 8 ASN : amide:sc=-0.00381 K(o=-0.0038,f=-0.82) USER MOD Single : C 22 THR OG1 : rot 93:sc= 1.29 USER MOD Single : C 39 HIS : no HD1:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : C 44 THR OG1 : rot -179:sc= -1.46! USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -43:sc= 0.445 USER MOD Single : C 61 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 21.075 3.131 13.316 1.00 20.38 N ATOM 2 CA GLY C 1 21.294 4.043 12.170 1.00 19.89 C ATOM 3 C GLY C 1 22.056 3.380 11.043 1.00 19.10 C ATOM 4 O GLY C 1 21.468 2.957 10.048 1.00 18.87 O ATOM 0 H1 GLY C 1 20.550 3.630 14.062 1.00 20.38 H new ATOM 0 H2 GLY C 1 20.528 2.304 13.002 1.00 20.38 H new ATOM 0 H3 GLY C 1 21.993 2.817 13.690 1.00 20.38 H new ATOM 0 HA2 GLY C 1 20.331 4.392 11.798 1.00 19.89 H new ATOM 0 HA3 GLY C 1 21.843 4.922 12.508 1.00 19.89 H new ATOM 10 N ALA C 2 23.368 3.271 11.201 1.00 18.81 N ATOM 11 CA ALA C 2 24.218 2.713 10.159 1.00 18.18 C ATOM 12 C ALA C 2 24.596 1.269 10.468 1.00 17.47 C ATOM 13 O ALA C 2 25.761 0.965 10.734 1.00 17.29 O ATOM 14 CB ALA C 2 25.466 3.568 9.986 1.00 18.51 C ATOM 0 H ALA C 2 23.867 3.562 12.042 1.00 18.81 H new ATOM 0 HA ALA C 2 23.656 2.716 9.225 1.00 18.18 H new ATOM 0 HB1 ALA C 2 26.094 3.141 9.204 1.00 18.51 H new ATOM 0 HB2 ALA C 2 25.177 4.581 9.706 1.00 18.51 H new ATOM 0 HB3 ALA C 2 26.022 3.595 10.923 1.00 18.51 H new ATOM 20 N MET C 3 23.613 0.380 10.446 1.00 17.21 N ATOM 21 CA MET C 3 23.867 -1.034 10.698 1.00 16.67 C ATOM 22 C MET C 3 23.299 -1.893 9.576 1.00 16.02 C ATOM 23 O MET C 3 23.061 -3.088 9.753 1.00 15.80 O ATOM 24 CB MET C 3 23.265 -1.468 12.038 1.00 16.93 C ATOM 25 CG MET C 3 23.860 -0.757 13.243 1.00 17.23 C ATOM 26 SD MET C 3 23.146 -1.315 14.801 1.00 17.56 S ATOM 27 CE MET C 3 23.989 -0.240 15.960 1.00 18.06 C ATOM 0 H MET C 3 22.637 0.609 10.258 1.00 17.21 H new ATOM 0 HA MET C 3 24.947 -1.174 10.738 1.00 16.67 H new ATOM 0 HB2 MET C 3 22.190 -1.288 12.017 1.00 16.93 H new ATOM 0 HB3 MET C 3 23.406 -2.542 12.157 1.00 16.93 H new ATOM 0 HG2 MET C 3 24.937 -0.922 13.262 1.00 17.23 H new ATOM 0 HG3 MET C 3 23.704 0.317 13.140 1.00 17.23 H new ATOM 0 HE1 MET C 3 23.654 -0.463 16.973 1.00 18.06 H new ATOM 0 HE2 MET C 3 25.065 -0.402 15.890 1.00 18.06 H new ATOM 0 HE3 MET C 3 23.762 0.800 15.723 1.00 18.06 H new ATOM 37 N GLU C 4 23.090 -1.286 8.417 1.00 15.89 N ATOM 38 CA GLU C 4 22.542 -2.005 7.277 1.00 15.45 C ATOM 39 C GLU C 4 23.658 -2.643 6.459 1.00 14.85 C ATOM 40 O GLU C 4 23.929 -2.234 5.329 1.00 14.73 O ATOM 41 CB GLU C 4 21.705 -1.076 6.395 1.00 15.88 C ATOM 42 CG GLU C 4 20.474 -0.514 7.090 1.00 16.30 C ATOM 43 CD GLU C 4 19.534 -1.598 7.579 1.00 16.61 C ATOM 44 OE1 GLU C 4 18.723 -2.098 6.769 1.00 16.83 O ATOM 45 OE2 GLU C 4 19.598 -1.953 8.775 1.00 16.78 O ATOM 0 H GLU C 4 23.291 -0.301 8.242 1.00 15.89 H new ATOM 0 HA GLU C 4 21.893 -2.793 7.658 1.00 15.45 H new ATOM 0 HB2 GLU C 4 22.330 -0.249 6.059 1.00 15.88 H new ATOM 0 HB3 GLU C 4 21.391 -1.621 5.505 1.00 15.88 H new ATOM 0 HG2 GLU C 4 20.787 0.099 7.935 1.00 16.30 H new ATOM 0 HG3 GLU C 4 19.940 0.141 6.402 1.00 16.30 H new ATOM 52 N GLY C 5 24.313 -3.639 7.042 1.00 14.66 N ATOM 53 CA GLY C 5 25.371 -4.343 6.344 1.00 14.26 C ATOM 54 C GLY C 5 24.829 -5.270 5.278 1.00 13.87 C ATOM 55 O GLY C 5 25.500 -5.553 4.282 1.00 13.77 O ATOM 0 H GLY C 5 24.130 -3.972 7.988 1.00 14.66 H new ATOM 0 HA2 GLY C 5 26.047 -3.620 5.886 1.00 14.26 H new ATOM 0 HA3 GLY C 5 25.957 -4.918 7.060 1.00 14.26 H new ATOM 59 N GLN C 6 23.614 -5.748 5.487 1.00 13.82 N ATOM 60 CA GLN C 6 22.957 -6.608 4.517 1.00 13.64 C ATOM 61 C GLN C 6 22.107 -5.767 3.576 1.00 12.68 C ATOM 62 O GLN C 6 22.182 -5.930 2.358 1.00 12.45 O ATOM 63 CB GLN C 6 22.096 -7.655 5.225 1.00 14.30 C ATOM 64 CG GLN C 6 22.889 -8.573 6.140 1.00 14.92 C ATOM 65 CD GLN C 6 22.008 -9.542 6.901 1.00 15.49 C ATOM 66 OE1 GLN C 6 21.736 -10.651 6.440 1.00 15.79 O ATOM 67 NE2 GLN C 6 21.561 -9.135 8.078 1.00 15.80 N ATOM 0 H GLN C 6 23.061 -5.554 6.322 1.00 13.82 H new ATOM 0 HA GLN C 6 23.717 -7.130 3.936 1.00 13.64 H new ATOM 0 HB2 GLN C 6 21.328 -7.148 5.809 1.00 14.30 H new ATOM 0 HB3 GLN C 6 21.581 -8.257 4.476 1.00 14.30 H new ATOM 0 HG2 GLN C 6 23.612 -9.134 5.548 1.00 14.92 H new ATOM 0 HG3 GLN C 6 23.457 -7.971 6.849 1.00 14.92 H new ATOM 0 HE21 GLN C 6 21.809 -8.208 8.425 1.00 15.80 H new ATOM 0 HE22 GLN C 6 20.969 -9.748 8.638 1.00 15.80 H new ATOM 76 N GLN C 7 21.317 -4.861 4.158 1.00 12.28 N ATOM 77 CA GLN C 7 20.482 -3.929 3.398 1.00 11.51 C ATOM 78 C GLN C 7 19.634 -4.670 2.363 1.00 10.75 C ATOM 79 O GLN C 7 19.917 -4.633 1.161 1.00 10.49 O ATOM 80 CB GLN C 7 21.353 -2.866 2.717 1.00 11.80 C ATOM 81 CG GLN C 7 20.558 -1.768 2.024 1.00 12.20 C ATOM 82 CD GLN C 7 21.443 -0.748 1.337 1.00 12.74 C ATOM 83 OE1 GLN C 7 22.546 -1.062 0.890 1.00 12.97 O ATOM 84 NE2 GLN C 7 20.965 0.482 1.246 1.00 13.13 N ATOM 0 H GLN C 7 21.239 -4.753 5.169 1.00 12.28 H new ATOM 0 HA GLN C 7 19.806 -3.433 4.095 1.00 11.51 H new ATOM 0 HB2 GLN C 7 22.006 -2.413 3.463 1.00 11.80 H new ATOM 0 HB3 GLN C 7 21.997 -3.353 1.984 1.00 11.80 H new ATOM 0 HG2 GLN C 7 19.891 -2.218 1.289 1.00 12.20 H new ATOM 0 HG3 GLN C 7 19.930 -1.262 2.757 1.00 12.20 H new ATOM 0 HE21 GLN C 7 20.046 0.702 1.629 1.00 13.13 H new ATOM 0 HE22 GLN C 7 21.516 1.211 0.792 1.00 13.13 H new ATOM 93 N ASN C 8 18.598 -5.341 2.835 1.00 10.61 N ATOM 94 CA ASN C 8 17.753 -6.143 1.964 1.00 10.12 C ATOM 95 C ASN C 8 16.534 -5.353 1.515 1.00 9.04 C ATOM 96 O ASN C 8 16.001 -4.530 2.263 1.00 8.88 O ATOM 97 CB ASN C 8 17.317 -7.429 2.670 1.00 10.85 C ATOM 98 CG ASN C 8 18.487 -8.343 2.979 1.00 11.31 C ATOM 99 OD1 ASN C 8 19.065 -8.289 4.064 1.00 11.47 O ATOM 100 ND2 ASN C 8 18.854 -9.178 2.020 1.00 11.74 N ATOM 0 H ASN C 8 18.321 -5.347 3.817 1.00 10.61 H new ATOM 0 HA ASN C 8 18.336 -6.409 1.082 1.00 10.12 H new ATOM 0 HB2 ASN C 8 16.803 -7.175 3.597 1.00 10.85 H new ATOM 0 HB3 ASN C 8 16.600 -7.960 2.043 1.00 10.85 H new ATOM 0 HD21 ASN C 8 19.643 -9.808 2.167 1.00 11.74 H new ATOM 0 HD22 ASN C 8 18.348 -9.192 1.134 1.00 11.74 H new ATOM 107 N LEU C 9 16.099 -5.603 0.291 1.00 8.49 N ATOM 108 CA LEU C 9 14.972 -4.889 -0.280 1.00 7.55 C ATOM 109 C LEU C 9 13.896 -5.862 -0.744 1.00 6.52 C ATOM 110 O LEU C 9 14.130 -6.691 -1.625 1.00 6.53 O ATOM 111 CB LEU C 9 15.436 -4.017 -1.452 1.00 7.88 C ATOM 112 CG LEU C 9 14.338 -3.195 -2.137 1.00 8.24 C ATOM 113 CD1 LEU C 9 13.704 -2.218 -1.159 1.00 8.67 C ATOM 114 CD2 LEU C 9 14.902 -2.453 -3.338 1.00 8.72 C ATOM 0 H LEU C 9 16.513 -6.300 -0.328 1.00 8.49 H new ATOM 0 HA LEU C 9 14.546 -4.247 0.492 1.00 7.55 H new ATOM 0 HB2 LEU C 9 16.206 -3.334 -1.092 1.00 7.88 H new ATOM 0 HB3 LEU C 9 15.903 -4.660 -2.198 1.00 7.88 H new ATOM 0 HG LEU C 9 13.565 -3.881 -2.483 1.00 8.24 H new ATOM 0 HD11 LEU C 9 12.928 -1.646 -1.668 1.00 8.67 H new ATOM 0 HD12 LEU C 9 13.263 -2.769 -0.328 1.00 8.67 H new ATOM 0 HD13 LEU C 9 14.466 -1.538 -0.779 1.00 8.67 H new ATOM 0 HD21 LEU C 9 14.110 -1.874 -3.813 1.00 8.72 H new ATOM 0 HD22 LEU C 9 15.696 -1.781 -3.011 1.00 8.72 H new ATOM 0 HD23 LEU C 9 15.305 -3.171 -4.052 1.00 8.72 H new ATOM 126 N ALA C 10 12.724 -5.768 -0.133 1.00 5.93 N ATOM 127 CA ALA C 10 11.582 -6.573 -0.533 1.00 5.15 C ATOM 128 C ALA C 10 11.007 -6.054 -1.849 1.00 4.09 C ATOM 129 O ALA C 10 11.026 -4.846 -2.101 1.00 3.79 O ATOM 130 CB ALA C 10 10.523 -6.555 0.558 1.00 5.31 C ATOM 0 H ALA C 10 12.540 -5.137 0.647 1.00 5.93 H new ATOM 0 HA ALA C 10 11.908 -7.602 -0.682 1.00 5.15 H new ATOM 0 HB1 ALA C 10 9.671 -7.161 0.249 1.00 5.31 H new ATOM 0 HB2 ALA C 10 10.942 -6.961 1.479 1.00 5.31 H new ATOM 0 HB3 ALA C 10 10.195 -5.530 0.730 1.00 5.31 H new ATOM 136 N PRO C 11 10.503 -6.968 -2.704 1.00 4.05 N ATOM 137 CA PRO C 11 9.984 -6.634 -4.042 1.00 3.68 C ATOM 138 C PRO C 11 8.991 -5.476 -4.047 1.00 2.90 C ATOM 139 O PRO C 11 7.806 -5.650 -3.749 1.00 3.43 O ATOM 140 CB PRO C 11 9.289 -7.922 -4.482 1.00 4.66 C ATOM 141 CG PRO C 11 10.013 -9.002 -3.762 1.00 5.25 C ATOM 142 CD PRO C 11 10.408 -8.417 -2.434 1.00 5.02 C ATOM 0 HA PRO C 11 10.788 -6.303 -4.700 1.00 3.68 H new ATOM 0 HB2 PRO C 11 8.231 -7.911 -4.220 1.00 4.66 H new ATOM 0 HB3 PRO C 11 9.349 -8.056 -5.562 1.00 4.66 H new ATOM 0 HG2 PRO C 11 9.378 -9.878 -3.630 1.00 5.25 H new ATOM 0 HG3 PRO C 11 10.890 -9.326 -4.323 1.00 5.25 H new ATOM 0 HD2 PRO C 11 9.667 -8.633 -1.665 1.00 5.02 H new ATOM 0 HD3 PRO C 11 11.358 -8.822 -2.084 1.00 5.02 H new ATOM 150 N GLY C 12 9.494 -4.291 -4.373 1.00 2.28 N ATOM 151 CA GLY C 12 8.644 -3.128 -4.530 1.00 2.25 C ATOM 152 C GLY C 12 8.105 -2.607 -3.216 1.00 1.93 C ATOM 153 O GLY C 12 7.077 -1.929 -3.190 1.00 2.19 O ATOM 0 H GLY C 12 10.486 -4.115 -4.533 1.00 2.28 H new ATOM 0 HA2 GLY C 12 9.208 -2.337 -5.024 1.00 2.25 H new ATOM 0 HA3 GLY C 12 7.809 -3.381 -5.184 1.00 2.25 H new ATOM 157 N ALA C 13 8.787 -2.913 -2.119 1.00 1.67 N ATOM 158 CA ALA C 13 8.338 -2.457 -0.812 1.00 1.63 C ATOM 159 C ALA C 13 8.770 -1.015 -0.568 1.00 1.27 C ATOM 160 O ALA C 13 9.638 -0.739 0.259 1.00 1.33 O ATOM 161 CB ALA C 13 8.870 -3.369 0.280 1.00 2.07 C ATOM 0 H ALA C 13 9.643 -3.468 -2.108 1.00 1.67 H new ATOM 0 HA ALA C 13 7.249 -2.494 -0.790 1.00 1.63 H new ATOM 0 HB1 ALA C 13 8.525 -3.014 1.251 1.00 2.07 H new ATOM 0 HB2 ALA C 13 8.508 -4.384 0.115 1.00 2.07 H new ATOM 0 HB3 ALA C 13 9.960 -3.365 0.259 1.00 2.07 H new ATOM 167 N ARG C 14 8.118 -0.109 -1.281 1.00 1.06 N ATOM 168 CA ARG C 14 8.356 1.327 -1.192 1.00 0.77 C ATOM 169 C ARG C 14 7.168 2.037 -1.820 1.00 0.65 C ATOM 170 O ARG C 14 6.471 1.450 -2.647 1.00 0.73 O ATOM 171 CB ARG C 14 9.644 1.735 -1.932 1.00 0.75 C ATOM 172 CG ARG C 14 10.934 1.415 -1.189 1.00 1.01 C ATOM 173 CD ARG C 14 12.159 1.901 -1.948 1.00 1.12 C ATOM 174 NE ARG C 14 13.399 1.619 -1.223 1.00 1.74 N ATOM 175 CZ ARG C 14 14.606 2.041 -1.604 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.744 2.777 -2.701 1.00 2.19 N ATOM 177 NH2 ARG C 14 15.674 1.724 -0.880 1.00 3.18 N ATOM 0 H ARG C 14 7.392 -0.356 -1.953 1.00 1.06 H new ATOM 0 HA ARG C 14 8.475 1.604 -0.145 1.00 0.77 H new ATOM 0 HB2 ARG C 14 9.665 1.234 -2.900 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.610 2.807 -2.128 1.00 0.75 H new ATOM 0 HG2 ARG C 14 10.910 1.879 -0.203 1.00 1.01 H new ATOM 0 HG3 ARG C 14 11.006 0.339 -1.033 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.194 1.421 -2.926 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.076 2.974 -2.122 1.00 1.12 H new ATOM 0 HE ARG C 14 13.336 1.063 -0.370 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.925 3.022 -3.257 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.669 3.097 -2.987 1.00 2.19 H new ATOM 0 HH21 ARG C 14 15.569 1.160 -0.037 1.00 3.18 H new ATOM 0 HH22 ARG C 14 16.599 2.045 -1.168 1.00 3.18 H new ATOM 191 N CYS C 15 6.925 3.279 -1.427 1.00 0.53 N ATOM 192 CA CYS C 15 5.848 4.060 -2.016 1.00 0.46 C ATOM 193 C CYS C 15 6.135 4.295 -3.493 1.00 0.42 C ATOM 194 O CYS C 15 7.025 5.071 -3.833 1.00 0.40 O ATOM 195 CB CYS C 15 5.694 5.398 -1.286 1.00 0.46 C ATOM 196 SG CYS C 15 4.491 6.528 -2.032 1.00 0.48 S ATOM 0 H CYS C 15 7.457 3.766 -0.706 1.00 0.53 H new ATOM 0 HA CYS C 15 4.914 3.507 -1.916 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.399 5.203 -0.255 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.665 5.892 -1.252 1.00 0.46 H new ATOM 201 N GLY C 16 5.374 3.632 -4.357 1.00 0.56 N ATOM 202 CA GLY C 16 5.611 3.708 -5.792 1.00 0.65 C ATOM 203 C GLY C 16 5.406 5.098 -6.355 1.00 0.54 C ATOM 204 O GLY C 16 5.809 5.388 -7.481 1.00 0.61 O ATOM 0 H GLY C 16 4.590 3.038 -4.089 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.630 3.383 -6.004 1.00 0.65 H new ATOM 0 HA3 GLY C 16 4.943 3.014 -6.302 1.00 0.65 H new ATOM 208 N VAL C 17 4.776 5.960 -5.572 1.00 0.52 N ATOM 209 CA VAL C 17 4.551 7.336 -5.979 1.00 0.65 C ATOM 210 C VAL C 17 5.795 8.184 -5.717 1.00 0.66 C ATOM 211 O VAL C 17 6.089 9.127 -6.454 1.00 0.86 O ATOM 212 CB VAL C 17 3.348 7.944 -5.226 1.00 0.78 C ATOM 213 CG1 VAL C 17 3.039 9.343 -5.733 1.00 1.04 C ATOM 214 CG2 VAL C 17 2.126 7.048 -5.353 1.00 0.94 C ATOM 0 H VAL C 17 4.411 5.729 -4.648 1.00 0.52 H new ATOM 0 HA VAL C 17 4.335 7.334 -7.047 1.00 0.65 H new ATOM 0 HB VAL C 17 3.614 8.017 -4.171 1.00 0.78 H new ATOM 0 HG11 VAL C 17 2.188 9.748 -5.186 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.907 9.985 -5.581 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.801 9.300 -6.796 1.00 1.04 H new ATOM 0 HG21 VAL C 17 1.290 7.495 -4.815 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.863 6.938 -6.405 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.348 6.068 -4.930 1.00 0.94 H new ATOM 224 N CYS C 18 6.537 7.828 -4.677 1.00 0.55 N ATOM 225 CA CYS C 18 7.685 8.618 -4.255 1.00 0.70 C ATOM 226 C CYS C 18 9.010 7.928 -4.576 1.00 0.68 C ATOM 227 O CYS C 18 10.036 8.584 -4.755 1.00 0.84 O ATOM 228 CB CYS C 18 7.603 8.902 -2.755 1.00 0.82 C ATOM 229 SG CYS C 18 6.169 9.888 -2.275 1.00 0.82 S ATOM 0 H CYS C 18 6.364 6.998 -4.110 1.00 0.55 H new ATOM 0 HA CYS C 18 7.656 9.554 -4.812 1.00 0.70 H new ATOM 0 HB2 CYS C 18 7.577 7.955 -2.217 1.00 0.82 H new ATOM 0 HB3 CYS C 18 8.509 9.421 -2.443 1.00 0.82 H new ATOM 234 N GLY C 19 8.978 6.603 -4.653 1.00 0.60 N ATOM 235 CA GLY C 19 10.193 5.835 -4.832 1.00 0.67 C ATOM 236 C GLY C 19 10.939 5.684 -3.524 1.00 0.68 C ATOM 237 O GLY C 19 12.152 5.486 -3.504 1.00 0.77 O ATOM 0 H GLY C 19 8.126 6.045 -4.594 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.949 4.850 -5.231 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.833 6.326 -5.565 1.00 0.67 H new ATOM 241 N ASP C 20 10.199 5.770 -2.428 1.00 0.70 N ATOM 242 CA ASP C 20 10.787 5.783 -1.096 1.00 0.70 C ATOM 243 C ASP C 20 9.930 4.993 -0.114 1.00 0.52 C ATOM 244 O ASP C 20 8.702 5.022 -0.191 1.00 0.44 O ATOM 245 CB ASP C 20 10.943 7.228 -0.620 1.00 0.80 C ATOM 246 CG ASP C 20 11.331 7.327 0.838 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.457 6.919 1.190 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.511 7.820 1.639 1.00 2.10 O ATOM 0 H ASP C 20 9.181 5.832 -2.436 1.00 0.70 H new ATOM 0 HA ASP C 20 11.768 5.309 -1.142 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.699 7.726 -1.227 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.006 7.761 -0.779 1.00 0.80 H new ATOM 253 N GLY C 21 10.582 4.281 0.797 1.00 0.55 N ATOM 254 CA GLY C 21 9.866 3.482 1.774 1.00 0.51 C ATOM 255 C GLY C 21 10.017 4.024 3.181 1.00 0.45 C ATOM 256 O GLY C 21 9.758 3.323 4.159 1.00 0.51 O ATOM 0 H GLY C 21 11.598 4.243 0.877 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.809 3.451 1.510 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.233 2.456 1.741 1.00 0.51 H new ATOM 260 N THR C 22 10.445 5.271 3.279 1.00 0.44 N ATOM 261 CA THR C 22 10.600 5.927 4.562 1.00 0.46 C ATOM 262 C THR C 22 9.246 6.424 5.059 1.00 0.39 C ATOM 263 O THR C 22 8.518 7.086 4.313 1.00 0.41 O ATOM 264 CB THR C 22 11.589 7.105 4.449 1.00 0.60 C ATOM 265 OG1 THR C 22 12.785 6.666 3.786 1.00 1.06 O ATOM 266 CG2 THR C 22 11.945 7.663 5.816 1.00 0.90 C ATOM 0 H THR C 22 10.692 5.852 2.478 1.00 0.44 H new ATOM 0 HA THR C 22 10.999 5.207 5.277 1.00 0.46 H new ATOM 0 HB THR C 22 11.109 7.896 3.873 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.708 6.839 2.824 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.644 8.492 5.700 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.041 8.017 6.311 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.406 6.881 6.419 1.00 0.90 H new ATOM 274 N ASP C 23 8.907 6.079 6.302 1.00 0.41 N ATOM 275 CA ASP C 23 7.620 6.452 6.894 1.00 0.45 C ATOM 276 C ASP C 23 6.473 5.903 6.057 1.00 0.38 C ATOM 277 O ASP C 23 5.455 6.567 5.845 1.00 0.42 O ATOM 278 CB ASP C 23 7.500 7.975 7.034 1.00 0.59 C ATOM 279 CG ASP C 23 8.378 8.530 8.136 1.00 1.39 C ATOM 280 OD1 ASP C 23 9.581 8.760 7.889 1.00 2.23 O ATOM 281 OD2 ASP C 23 7.869 8.741 9.257 1.00 1.75 O ATOM 0 H ASP C 23 9.510 5.538 6.922 1.00 0.41 H new ATOM 0 HA ASP C 23 7.566 6.016 7.891 1.00 0.45 H new ATOM 0 HB2 ASP C 23 7.769 8.445 6.088 1.00 0.59 H new ATOM 0 HB3 ASP C 23 6.461 8.237 7.236 1.00 0.59 H new ATOM 286 N VAL C 24 6.651 4.678 5.589 1.00 0.33 N ATOM 287 CA VAL C 24 5.695 4.056 4.696 1.00 0.31 C ATOM 288 C VAL C 24 4.646 3.289 5.491 1.00 0.32 C ATOM 289 O VAL C 24 4.910 2.821 6.599 1.00 0.39 O ATOM 290 CB VAL C 24 6.404 3.115 3.690 1.00 0.36 C ATOM 291 CG1 VAL C 24 6.643 1.731 4.274 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.631 3.038 2.391 1.00 1.16 C ATOM 0 H VAL C 24 7.456 4.094 5.817 1.00 0.33 H new ATOM 0 HA VAL C 24 5.199 4.844 4.130 1.00 0.31 H new ATOM 0 HB VAL C 24 7.384 3.542 3.478 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.142 1.105 3.534 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.270 1.814 5.162 1.00 1.14 H new ATOM 0 HG13 VAL C 24 5.688 1.281 4.545 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.147 2.372 1.699 1.00 1.16 H new ATOM 0 HG22 VAL C 24 4.630 2.654 2.586 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.559 4.033 1.951 1.00 1.16 H new ATOM 302 N LEU C 25 3.451 3.187 4.936 1.00 0.29 N ATOM 303 CA LEU C 25 2.389 2.429 5.564 1.00 0.30 C ATOM 304 C LEU C 25 2.241 1.083 4.875 1.00 0.30 C ATOM 305 O LEU C 25 2.540 0.948 3.686 1.00 0.34 O ATOM 306 CB LEU C 25 1.073 3.207 5.516 1.00 0.31 C ATOM 307 CG LEU C 25 1.066 4.511 6.313 1.00 0.37 C ATOM 308 CD1 LEU C 25 -0.271 5.209 6.154 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.359 4.247 7.783 1.00 0.48 C ATOM 0 H LEU C 25 3.194 3.621 4.050 1.00 0.29 H new ATOM 0 HA LEU C 25 2.645 2.262 6.610 1.00 0.30 H new ATOM 0 HB2 LEU C 25 0.839 3.433 4.476 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.275 2.566 5.890 1.00 0.31 H new ATOM 0 HG LEU C 25 1.850 5.160 5.924 1.00 0.37 H new ATOM 0 HD11 LEU C 25 -0.267 6.137 6.725 1.00 0.39 H new ATOM 0 HD12 LEU C 25 -0.442 5.432 5.101 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -1.066 4.560 6.521 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.349 5.189 8.331 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.599 3.581 8.192 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.340 3.781 7.881 1.00 0.48 H new ATOM 321 N ARG C 26 1.787 0.096 5.625 1.00 0.31 N ATOM 322 CA ARG C 26 1.691 -1.262 5.124 1.00 0.33 C ATOM 323 C ARG C 26 0.245 -1.734 5.165 1.00 0.29 C ATOM 324 O ARG C 26 -0.486 -1.432 6.110 1.00 0.35 O ATOM 325 CB ARG C 26 2.552 -2.192 5.982 1.00 0.42 C ATOM 326 CG ARG C 26 2.968 -3.474 5.278 1.00 0.98 C ATOM 327 CD ARG C 26 4.122 -3.223 4.317 1.00 0.95 C ATOM 328 NE ARG C 26 5.306 -2.720 5.016 1.00 1.64 N ATOM 329 CZ ARG C 26 6.528 -2.677 4.490 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.737 -3.074 3.239 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.545 -2.235 5.221 1.00 3.18 N ATOM 0 H ARG C 26 1.477 0.211 6.590 1.00 0.31 H new ATOM 0 HA ARG C 26 2.046 -1.282 4.094 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.447 -1.655 6.296 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.001 -2.449 6.887 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.262 -4.219 6.017 1.00 0.98 H new ATOM 0 HG3 ARG C 26 2.119 -3.884 4.732 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.371 -4.148 3.797 1.00 0.95 H new ATOM 0 HD3 ARG C 26 3.814 -2.504 3.558 1.00 0.95 H new ATOM 0 HE ARG C 26 5.186 -2.380 5.970 1.00 1.64 H new ATOM 0 HH11 ARG C 26 5.958 -3.415 2.675 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.676 -3.038 2.843 1.00 2.24 H new ATOM 0 HH21 ARG C 26 7.388 -1.930 6.182 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.483 -2.200 4.822 1.00 3.18 H new ATOM 345 N CYS C 27 -0.170 -2.457 4.136 1.00 0.29 N ATOM 346 CA CYS C 27 -1.491 -3.063 4.125 1.00 0.24 C ATOM 347 C CYS C 27 -1.499 -4.251 5.085 1.00 0.24 C ATOM 348 O CYS C 27 -0.497 -4.953 5.221 1.00 0.30 O ATOM 349 CB CYS C 27 -1.869 -3.512 2.706 1.00 0.29 C ATOM 350 SG CYS C 27 -3.648 -3.745 2.467 1.00 0.37 S ATOM 0 H CYS C 27 0.387 -2.638 3.301 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.229 -2.329 4.448 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.509 -2.771 1.992 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.356 -4.447 2.481 1.00 0.29 H new ATOM 355 N THR C 28 -2.607 -4.448 5.780 1.00 0.25 N ATOM 356 CA THR C 28 -2.730 -5.566 6.700 1.00 0.31 C ATOM 357 C THR C 28 -3.448 -6.735 6.036 1.00 0.33 C ATOM 358 O THR C 28 -3.322 -7.882 6.460 1.00 0.44 O ATOM 359 CB THR C 28 -3.491 -5.159 7.973 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.778 -4.638 7.617 1.00 0.75 O ATOM 361 CG2 THR C 28 -2.714 -4.114 8.763 1.00 0.72 C ATOM 0 H THR C 28 -3.432 -3.850 5.725 1.00 0.25 H new ATOM 0 HA THR C 28 -1.721 -5.872 6.976 1.00 0.31 H new ATOM 0 HB THR C 28 -3.611 -6.042 8.600 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.665 -3.821 7.087 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.274 -3.844 9.658 1.00 0.72 H new ATOM 0 HG22 THR C 28 -1.745 -4.522 9.051 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.566 -3.228 8.146 1.00 0.72 H new ATOM 369 N HIS C 29 -4.203 -6.436 4.984 1.00 0.31 N ATOM 370 CA HIS C 29 -4.950 -7.464 4.267 1.00 0.36 C ATOM 371 C HIS C 29 -4.105 -8.057 3.149 1.00 0.34 C ATOM 372 O HIS C 29 -4.368 -9.162 2.676 1.00 0.40 O ATOM 373 CB HIS C 29 -6.257 -6.899 3.705 1.00 0.41 C ATOM 374 CG HIS C 29 -7.294 -6.622 4.753 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.428 -7.386 4.909 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.367 -5.650 5.695 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.153 -6.901 5.898 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.530 -5.847 6.392 1.00 1.43 N ATOM 0 H HIS C 29 -4.314 -5.494 4.610 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.197 -8.256 4.974 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.042 -5.976 3.167 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.665 -7.603 2.980 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.643 -4.866 5.864 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.096 -7.298 6.245 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.861 -5.272 7.167 1.00 1.43 H new ATOM 387 N CYS C 30 -3.093 -7.313 2.730 1.00 0.29 N ATOM 388 CA CYS C 30 -2.139 -7.798 1.749 1.00 0.33 C ATOM 389 C CYS C 30 -0.802 -7.112 1.995 1.00 0.31 C ATOM 390 O CYS C 30 -0.667 -6.349 2.943 1.00 0.31 O ATOM 391 CB CYS C 30 -2.633 -7.534 0.320 1.00 0.42 C ATOM 392 SG CYS C 30 -2.328 -5.859 -0.287 1.00 0.79 S ATOM 0 H CYS C 30 -2.912 -6.364 3.058 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.025 -8.877 1.855 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.151 -8.243 -0.353 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.704 -7.732 0.278 1.00 0.42 H new ATOM 397 N ALA C 31 0.167 -7.361 1.140 1.00 0.34 N ATOM 398 CA ALA C 31 1.483 -6.765 1.291 1.00 0.37 C ATOM 399 C ALA C 31 1.652 -5.604 0.323 1.00 0.36 C ATOM 400 O ALA C 31 1.661 -5.797 -0.894 1.00 0.42 O ATOM 401 CB ALA C 31 2.568 -7.806 1.067 1.00 0.47 C ATOM 0 H ALA C 31 0.070 -7.973 0.330 1.00 0.34 H new ATOM 0 HA ALA C 31 1.576 -6.385 2.308 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.547 -7.342 1.184 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.458 -8.609 1.796 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.478 -8.214 0.060 1.00 0.47 H new ATOM 407 N ALA C 32 1.782 -4.406 0.872 1.00 0.32 N ATOM 408 CA ALA C 32 1.947 -3.202 0.070 1.00 0.35 C ATOM 409 C ALA C 32 2.495 -2.067 0.922 1.00 0.33 C ATOM 410 O ALA C 32 2.049 -1.865 2.053 1.00 0.40 O ATOM 411 CB ALA C 32 0.623 -2.795 -0.565 1.00 0.37 C ATOM 0 H ALA C 32 1.776 -4.241 1.878 1.00 0.32 H new ATOM 0 HA ALA C 32 2.660 -3.416 -0.726 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.767 -1.893 -1.160 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.265 -3.600 -1.207 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.111 -2.600 0.217 1.00 0.37 H new ATOM 417 N ALA C 33 3.466 -1.352 0.377 1.00 0.38 N ATOM 418 CA ALA C 33 4.073 -0.211 1.048 1.00 0.38 C ATOM 419 C ALA C 33 3.719 1.075 0.317 1.00 0.37 C ATOM 420 O ALA C 33 4.044 1.241 -0.859 1.00 0.42 O ATOM 421 CB ALA C 33 5.581 -0.391 1.118 1.00 0.45 C ATOM 0 H ALA C 33 3.857 -1.546 -0.545 1.00 0.38 H new ATOM 0 HA ALA C 33 3.684 -0.147 2.064 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.027 0.467 1.621 1.00 0.45 H new ATOM 0 HB2 ALA C 33 5.814 -1.299 1.674 1.00 0.45 H new ATOM 0 HB3 ALA C 33 5.985 -0.470 0.109 1.00 0.45 H new ATOM 427 N PHE C 34 3.037 1.975 1.008 1.00 0.34 N ATOM 428 CA PHE C 34 2.624 3.240 0.417 1.00 0.36 C ATOM 429 C PHE C 34 2.410 4.292 1.496 1.00 0.32 C ATOM 430 O PHE C 34 2.091 3.963 2.633 1.00 0.36 O ATOM 431 CB PHE C 34 1.330 3.051 -0.385 1.00 0.45 C ATOM 432 CG PHE C 34 0.162 2.572 0.434 1.00 0.47 C ATOM 433 CD1 PHE C 34 -0.013 1.222 0.694 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.762 3.472 0.943 1.00 0.50 C ATOM 435 CE1 PHE C 34 -1.085 0.779 1.443 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.837 3.034 1.691 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.998 1.687 1.942 1.00 0.61 C ATOM 0 H PHE C 34 2.757 1.853 1.981 1.00 0.34 H new ATOM 0 HA PHE C 34 3.415 3.580 -0.252 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.066 3.998 -0.855 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.514 2.337 -1.188 1.00 0.45 H new ATOM 0 HD1 PHE C 34 0.698 0.508 0.306 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.639 4.528 0.752 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -1.209 -0.276 1.638 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.551 3.745 2.079 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.837 1.343 2.528 1.00 0.61 H new ATOM 447 N HIS C 35 2.610 5.555 1.145 1.00 0.32 N ATOM 448 CA HIS C 35 2.267 6.646 2.048 1.00 0.32 C ATOM 449 C HIS C 35 0.784 6.939 1.913 1.00 0.33 C ATOM 450 O HIS C 35 0.273 6.962 0.789 1.00 0.36 O ATOM 451 CB HIS C 35 3.056 7.923 1.743 1.00 0.33 C ATOM 452 CG HIS C 35 4.547 7.768 1.762 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.335 8.375 0.822 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.337 7.080 2.617 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.579 8.047 1.109 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.635 7.258 2.198 1.00 0.42 N ATOM 0 H HIS C 35 3.004 5.848 0.251 1.00 0.32 H new ATOM 0 HA HIS C 35 2.520 6.336 3.062 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.757 8.291 0.762 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.776 8.687 2.469 1.00 0.33 H new ATOM 0 HD2 HIS C 35 5.011 6.500 3.468 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.441 8.369 0.544 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.474 6.869 2.628 1.00 0.42 H new ATOM 464 N TRP C 36 0.095 7.133 3.029 1.00 0.33 N ATOM 465 CA TRP C 36 -1.353 7.334 3.012 1.00 0.34 C ATOM 466 C TRP C 36 -1.763 8.389 1.985 1.00 0.28 C ATOM 467 O TRP C 36 -2.564 8.109 1.094 1.00 0.37 O ATOM 468 CB TRP C 36 -1.853 7.744 4.400 1.00 0.47 C ATOM 469 CG TRP C 36 -3.348 7.763 4.510 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.142 8.848 4.744 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.228 6.641 4.380 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.461 8.470 4.775 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.540 7.119 4.550 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.032 5.278 4.136 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.650 6.281 4.482 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.134 4.449 4.069 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.429 4.952 4.240 1.00 0.68 C ATOM 0 H TRP C 36 0.513 7.156 3.959 1.00 0.33 H new ATOM 0 HA TRP C 36 -1.810 6.386 2.728 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.450 7.055 5.142 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.465 8.734 4.640 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.784 9.857 4.884 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.253 9.092 4.939 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.037 4.881 4.002 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.650 6.666 4.616 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -4.994 3.395 3.881 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.271 4.278 4.180 1.00 0.68 H new ATOM 488 N ARG C 37 -1.155 9.569 2.079 1.00 0.35 N ATOM 489 CA ARG C 37 -1.536 10.717 1.250 1.00 0.44 C ATOM 490 C ARG C 37 -1.214 10.499 -0.229 1.00 0.41 C ATOM 491 O ARG C 37 -1.717 11.215 -1.095 1.00 0.51 O ATOM 492 CB ARG C 37 -0.824 11.976 1.745 1.00 0.61 C ATOM 493 CG ARG C 37 -1.149 12.334 3.185 1.00 0.70 C ATOM 494 CD ARG C 37 -0.448 13.614 3.613 1.00 1.05 C ATOM 495 NE ARG C 37 -0.911 14.081 4.919 1.00 1.72 N ATOM 496 CZ ARG C 37 -0.369 15.100 5.583 1.00 2.32 C ATOM 497 NH1 ARG C 37 0.693 15.732 5.099 1.00 2.37 N ATOM 498 NH2 ARG C 37 -0.886 15.479 6.741 1.00 3.33 N ATOM 0 H ARG C 37 -0.390 9.759 2.726 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.616 10.835 1.340 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.253 11.836 1.649 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -1.095 12.813 1.102 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -2.227 12.453 3.297 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.849 11.517 3.841 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.628 13.443 3.649 1.00 1.05 H new ATOM 0 HD3 ARG C 37 -0.623 14.390 2.868 1.00 1.05 H new ATOM 0 HE ARG C 37 -1.699 13.596 5.348 1.00 1.72 H new ATOM 0 HH11 ARG C 37 1.101 15.438 4.211 1.00 2.37 H new ATOM 0 HH12 ARG C 37 1.101 16.512 5.615 1.00 2.37 H new ATOM 0 HH21 ARG C 37 -1.697 14.991 7.122 1.00 3.33 H new ATOM 0 HH22 ARG C 37 -0.474 16.259 7.253 1.00 3.33 H new ATOM 512 N CYS C 38 -0.377 9.515 -0.512 1.00 0.37 N ATOM 513 CA CYS C 38 0.028 9.223 -1.878 1.00 0.36 C ATOM 514 C CYS C 38 -0.985 8.307 -2.557 1.00 0.36 C ATOM 515 O CYS C 38 -1.045 8.224 -3.782 1.00 0.42 O ATOM 516 CB CYS C 38 1.422 8.604 -1.879 1.00 0.34 C ATOM 517 SG CYS C 38 2.647 9.637 -1.048 1.00 0.54 S ATOM 0 H CYS C 38 0.037 8.902 0.190 1.00 0.37 H new ATOM 0 HA CYS C 38 0.061 10.152 -2.447 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.383 7.631 -1.390 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.737 8.431 -2.908 1.00 0.34 H new ATOM 522 N HIS C 39 -1.762 7.601 -1.750 1.00 0.35 N ATOM 523 CA HIS C 39 -2.800 6.719 -2.268 1.00 0.39 C ATOM 524 C HIS C 39 -4.184 7.301 -2.023 1.00 0.46 C ATOM 525 O HIS C 39 -5.035 7.305 -2.910 1.00 0.61 O ATOM 526 CB HIS C 39 -2.703 5.338 -1.622 1.00 0.43 C ATOM 527 CG HIS C 39 -1.843 4.370 -2.373 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.047 3.010 -2.333 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.770 4.563 -3.176 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.139 2.408 -3.073 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.352 3.326 -3.599 1.00 0.56 N ATOM 0 H HIS C 39 -1.694 7.621 -0.732 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.647 6.623 -3.343 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.310 5.448 -0.611 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.706 4.921 -1.530 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.326 5.513 -3.435 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -1.053 1.342 -3.224 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.438 3.146 -4.219 1.00 0.56 H new ATOM 540 N PHE C 40 -4.398 7.794 -0.816 1.00 0.41 N ATOM 541 CA PHE C 40 -5.690 8.321 -0.416 1.00 0.49 C ATOM 542 C PHE C 40 -5.583 9.809 -0.108 1.00 0.54 C ATOM 543 O PHE C 40 -4.549 10.277 0.374 1.00 0.72 O ATOM 544 CB PHE C 40 -6.208 7.576 0.819 1.00 0.51 C ATOM 545 CG PHE C 40 -6.506 6.122 0.582 1.00 0.56 C ATOM 546 CD1 PHE C 40 -5.498 5.174 0.664 1.00 0.55 C ATOM 547 CD2 PHE C 40 -7.789 5.704 0.268 1.00 0.71 C ATOM 548 CE1 PHE C 40 -5.766 3.836 0.440 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.063 4.369 0.043 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.063 3.432 0.159 1.00 0.77 C ATOM 0 H PHE C 40 -3.684 7.840 -0.089 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.390 8.178 -1.239 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.469 7.659 1.616 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.114 8.068 1.173 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -4.492 5.484 0.906 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.585 6.431 0.198 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -4.969 3.109 0.484 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.063 4.061 -0.224 1.00 0.80 H new ATOM 0 HZ PHE C 40 -7.287 2.383 0.032 1.00 0.77 H new ATOM 560 N PRO C 41 -6.647 10.572 -0.402 1.00 0.89 N ATOM 561 CA PRO C 41 -6.721 11.994 -0.076 1.00 1.04 C ATOM 562 C PRO C 41 -6.499 12.246 1.410 1.00 1.30 C ATOM 563 O PRO C 41 -6.928 11.463 2.259 1.00 1.93 O ATOM 564 CB PRO C 41 -8.147 12.396 -0.480 1.00 1.81 C ATOM 565 CG PRO C 41 -8.882 11.116 -0.680 1.00 2.12 C ATOM 566 CD PRO C 41 -7.853 10.111 -1.096 1.00 1.43 C ATOM 0 HA PRO C 41 -5.951 12.569 -0.591 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.618 13.002 0.294 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -8.143 12.992 -1.392 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.382 10.806 0.237 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.653 11.224 -1.443 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.131 9.101 -0.796 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.716 10.096 -2.177 1.00 1.43 H new ATOM 574 N ALA C 42 -5.836 13.354 1.707 1.00 1.64 N ATOM 575 CA ALA C 42 -5.446 13.697 3.073 1.00 2.34 C ATOM 576 C ALA C 42 -6.655 13.907 3.979 1.00 1.92 C ATOM 577 O ALA C 42 -6.526 13.917 5.204 1.00 2.41 O ATOM 578 CB ALA C 42 -4.565 14.938 3.070 1.00 3.30 C ATOM 0 H ALA C 42 -5.552 14.043 1.010 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.883 12.855 3.475 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.280 15.185 4.093 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.669 14.747 2.480 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.114 15.773 2.635 1.00 3.30 H new ATOM 584 N GLY C 43 -7.825 14.086 3.378 1.00 1.37 N ATOM 585 CA GLY C 43 -9.040 14.237 4.152 1.00 1.46 C ATOM 586 C GLY C 43 -9.559 12.908 4.668 1.00 1.21 C ATOM 587 O GLY C 43 -10.353 12.865 5.610 1.00 1.41 O ATOM 0 H GLY C 43 -7.953 14.129 2.367 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -8.852 14.903 4.994 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.805 14.710 3.536 1.00 1.46 H new ATOM 591 N THR C 44 -9.105 11.822 4.054 1.00 0.90 N ATOM 592 CA THR C 44 -9.501 10.485 4.467 1.00 0.76 C ATOM 593 C THR C 44 -8.787 10.103 5.763 1.00 0.65 C ATOM 594 O THR C 44 -7.653 10.522 6.003 1.00 0.73 O ATOM 595 CB THR C 44 -9.179 9.455 3.361 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.785 9.866 2.129 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.689 8.067 3.726 1.00 0.99 C ATOM 0 H THR C 44 -8.459 11.844 3.265 1.00 0.90 H new ATOM 0 HA THR C 44 -10.577 10.482 4.639 1.00 0.76 H new ATOM 0 HB THR C 44 -8.095 9.408 3.254 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.592 9.204 1.433 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.445 7.368 2.926 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.217 7.738 4.652 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.770 8.101 3.862 1.00 0.99 H new ATOM 605 N SER C 45 -9.447 9.309 6.590 1.00 0.67 N ATOM 606 CA SER C 45 -8.922 8.964 7.899 1.00 0.69 C ATOM 607 C SER C 45 -8.030 7.729 7.815 1.00 0.61 C ATOM 608 O SER C 45 -8.462 6.667 7.363 1.00 0.66 O ATOM 609 CB SER C 45 -10.081 8.715 8.862 1.00 0.91 C ATOM 610 OG SER C 45 -11.031 9.768 8.788 1.00 1.60 O ATOM 0 H SER C 45 -10.352 8.890 6.376 1.00 0.67 H new ATOM 0 HA SER C 45 -8.317 9.793 8.267 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.562 7.767 8.622 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.702 8.631 9.881 1.00 0.91 H new ATOM 0 HG SER C 45 -11.766 9.589 9.411 1.00 1.60 H new ATOM 616 N ARG C 46 -6.783 7.886 8.240 1.00 0.66 N ATOM 617 CA ARG C 46 -5.818 6.797 8.216 1.00 0.70 C ATOM 618 C ARG C 46 -6.169 5.752 9.274 1.00 0.82 C ATOM 619 O ARG C 46 -6.236 6.068 10.463 1.00 0.97 O ATOM 620 CB ARG C 46 -4.407 7.332 8.472 1.00 0.86 C ATOM 621 CG ARG C 46 -3.331 6.264 8.388 1.00 1.10 C ATOM 622 CD ARG C 46 -1.998 6.758 8.929 1.00 1.09 C ATOM 623 NE ARG C 46 -1.469 7.897 8.180 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.201 8.305 8.255 1.00 1.76 C ATOM 625 NH1 ARG C 46 0.653 7.688 9.064 1.00 1.65 N ATOM 626 NH2 ARG C 46 0.206 9.339 7.527 1.00 2.68 N ATOM 0 H ARG C 46 -6.415 8.764 8.608 1.00 0.66 H new ATOM 0 HA ARG C 46 -5.851 6.332 7.231 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.187 8.116 7.748 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.375 7.792 9.460 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -3.647 5.385 8.950 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.209 5.953 7.351 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.118 7.041 9.975 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -1.275 5.943 8.900 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.104 8.408 7.567 1.00 1.43 H new ATOM 0 HH11 ARG C 46 0.340 6.900 9.630 1.00 1.65 H new ATOM 0 HH12 ARG C 46 1.622 8.003 9.119 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.451 9.820 6.912 1.00 2.68 H new ATOM 0 HH22 ARG C 46 1.175 9.652 7.583 1.00 2.68 H new ATOM 640 N PRO C 47 -6.411 4.499 8.858 1.00 0.82 N ATOM 641 CA PRO C 47 -6.706 3.404 9.783 1.00 1.01 C ATOM 642 C PRO C 47 -5.522 3.091 10.691 1.00 1.13 C ATOM 643 O PRO C 47 -4.385 2.971 10.232 1.00 1.14 O ATOM 644 CB PRO C 47 -6.992 2.207 8.865 1.00 1.02 C ATOM 645 CG PRO C 47 -7.235 2.790 7.515 1.00 0.83 C ATOM 646 CD PRO C 47 -6.432 4.055 7.458 1.00 0.70 C ATOM 0 HA PRO C 47 -7.534 3.652 10.447 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -6.150 1.515 8.848 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -7.859 1.645 9.212 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -6.928 2.098 6.731 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.295 2.994 7.364 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -5.427 3.877 7.076 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -6.894 4.797 6.807 1.00 0.70 H new ATOM 654 N GLY C 48 -5.795 2.971 11.982 1.00 1.31 N ATOM 655 CA GLY C 48 -4.763 2.603 12.928 1.00 1.49 C ATOM 656 C GLY C 48 -4.603 1.101 13.004 1.00 1.61 C ATOM 657 O GLY C 48 -3.487 0.583 13.025 1.00 1.90 O ATOM 0 H GLY C 48 -6.717 3.123 12.392 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -3.817 3.058 12.634 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -5.013 2.995 13.914 1.00 1.49 H new ATOM 661 N THR C 49 -5.726 0.404 13.039 1.00 1.53 N ATOM 662 CA THR C 49 -5.725 -1.045 13.011 1.00 1.70 C ATOM 663 C THR C 49 -6.389 -1.544 11.730 1.00 1.25 C ATOM 664 O THR C 49 -7.435 -1.027 11.319 1.00 1.89 O ATOM 665 CB THR C 49 -6.434 -1.638 14.249 1.00 2.25 C ATOM 666 OG1 THR C 49 -6.451 -3.071 14.178 1.00 2.72 O ATOM 667 CG2 THR C 49 -7.853 -1.114 14.369 1.00 2.75 C ATOM 0 H THR C 49 -6.655 0.823 13.087 1.00 1.53 H new ATOM 0 HA THR C 49 -4.688 -1.380 13.032 1.00 1.70 H new ATOM 0 HB THR C 49 -5.875 -1.329 15.133 1.00 2.25 H new ATOM 0 HG1 THR C 49 -6.902 -3.432 14.970 1.00 2.72 H new ATOM 0 HG21 THR C 49 -8.328 -1.548 15.249 1.00 2.75 H new ATOM 0 HG22 THR C 49 -7.833 -0.028 14.466 1.00 2.75 H new ATOM 0 HG23 THR C 49 -8.419 -1.389 13.479 1.00 2.75 H new ATOM 675 N GLY C 50 -5.768 -2.526 11.089 1.00 0.82 N ATOM 676 CA GLY C 50 -6.303 -3.059 9.854 1.00 0.74 C ATOM 677 C GLY C 50 -6.270 -2.043 8.730 1.00 0.57 C ATOM 678 O GLY C 50 -7.315 -1.622 8.233 1.00 0.60 O ATOM 0 H GLY C 50 -4.902 -2.963 11.404 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.731 -3.940 9.562 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.330 -3.386 10.016 1.00 0.74 H new ATOM 682 N LEU C 51 -5.070 -1.641 8.340 1.00 0.50 N ATOM 683 CA LEU C 51 -4.901 -0.673 7.272 1.00 0.41 C ATOM 684 C LEU C 51 -5.102 -1.338 5.916 1.00 0.32 C ATOM 685 O LEU C 51 -4.540 -2.400 5.638 1.00 0.33 O ATOM 686 CB LEU C 51 -3.531 -0.027 7.352 1.00 0.50 C ATOM 687 CG LEU C 51 -3.428 1.277 6.576 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.598 2.272 7.345 1.00 0.87 C ATOM 689 CD2 LEU C 51 -2.852 1.031 5.198 1.00 0.86 C ATOM 0 H LEU C 51 -4.197 -1.973 8.750 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.654 0.106 7.389 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -3.288 0.162 8.398 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.786 -0.726 6.972 1.00 0.50 H new ATOM 0 HG LEU C 51 -4.427 1.693 6.448 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.530 3.202 6.781 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -3.065 2.466 8.311 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -1.598 1.868 7.500 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.786 1.975 4.657 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -1.857 0.596 5.292 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.498 0.344 4.651 1.00 0.86 H new ATOM 701 N ARG C 52 -5.912 -0.717 5.075 1.00 0.32 N ATOM 702 CA ARG C 52 -6.239 -1.287 3.782 1.00 0.33 C ATOM 703 C ARG C 52 -5.698 -0.417 2.656 1.00 0.32 C ATOM 704 O ARG C 52 -5.837 0.803 2.679 1.00 0.42 O ATOM 705 CB ARG C 52 -7.757 -1.427 3.631 1.00 0.48 C ATOM 706 CG ARG C 52 -8.418 -2.237 4.735 1.00 0.66 C ATOM 707 CD ARG C 52 -9.919 -2.346 4.523 1.00 0.79 C ATOM 708 NE ARG C 52 -10.562 -1.032 4.443 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.763 -0.824 3.910 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.459 -1.838 3.417 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.268 0.401 3.872 1.00 2.65 N ATOM 0 H ARG C 52 -6.354 0.182 5.266 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.776 -2.272 3.722 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.202 -0.432 3.608 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.974 -1.896 2.671 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.981 -3.235 4.767 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.219 -1.770 5.700 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -10.116 -2.902 3.606 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.360 -2.915 5.341 1.00 0.79 H new ATOM 0 HE ARG C 52 -10.059 -0.228 4.819 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -12.074 -2.782 3.445 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.379 -1.674 3.009 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.736 1.184 4.251 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.189 0.561 3.463 1.00 2.65 H new ATOM 725 N CYS C 53 -5.062 -1.053 1.684 1.00 0.33 N ATOM 726 CA CYS C 53 -4.629 -0.359 0.481 1.00 0.41 C ATOM 727 C CYS C 53 -5.834 -0.139 -0.434 1.00 0.45 C ATOM 728 O CYS C 53 -6.929 -0.596 -0.112 1.00 0.47 O ATOM 729 CB CYS C 53 -3.548 -1.166 -0.239 1.00 0.47 C ATOM 730 SG CYS C 53 -4.173 -2.644 -1.071 1.00 0.49 S ATOM 0 H CYS C 53 -4.835 -2.047 1.705 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.204 0.607 0.753 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -3.059 -0.526 -0.974 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.787 -1.461 0.483 1.00 0.47 H new ATOM 735 N ARG C 54 -5.638 0.514 -1.578 1.00 0.58 N ATOM 736 CA ARG C 54 -6.761 0.882 -2.447 1.00 0.68 C ATOM 737 C ARG C 54 -7.587 -0.338 -2.861 1.00 0.64 C ATOM 738 O ARG C 54 -8.818 -0.280 -2.889 1.00 0.68 O ATOM 739 CB ARG C 54 -6.275 1.634 -3.692 1.00 0.87 C ATOM 740 CG ARG C 54 -5.319 0.845 -4.570 1.00 1.28 C ATOM 741 CD ARG C 54 -5.053 1.564 -5.879 1.00 1.82 C ATOM 742 NE ARG C 54 -4.063 0.876 -6.701 1.00 2.43 N ATOM 743 CZ ARG C 54 -3.415 1.445 -7.712 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.688 2.697 -8.060 1.00 3.47 N ATOM 745 NH2 ARG C 54 -2.502 0.759 -8.387 1.00 4.09 N ATOM 0 H ARG C 54 -4.722 0.798 -1.925 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.404 1.543 -1.866 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.141 1.923 -4.288 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.783 2.554 -3.377 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.379 0.690 -4.040 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -5.737 -0.141 -4.773 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.985 1.654 -6.437 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -4.708 2.577 -5.670 1.00 1.82 H new ATOM 0 HE ARG C 54 -3.856 -0.100 -6.487 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.397 3.225 -7.551 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.189 3.131 -8.836 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -2.297 -0.207 -8.130 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -2.005 1.197 -9.163 1.00 4.09 H new ATOM 759 N SER C 55 -6.910 -1.439 -3.161 1.00 0.62 N ATOM 760 CA SER C 55 -7.579 -2.653 -3.602 1.00 0.65 C ATOM 761 C SER C 55 -8.383 -3.278 -2.462 1.00 0.60 C ATOM 762 O SER C 55 -9.564 -3.587 -2.616 1.00 0.68 O ATOM 763 CB SER C 55 -6.544 -3.641 -4.135 1.00 0.72 C ATOM 764 OG SER C 55 -5.675 -3.007 -5.062 1.00 1.54 O ATOM 0 H SER C 55 -5.894 -1.515 -3.106 1.00 0.62 H new ATOM 0 HA SER C 55 -8.277 -2.401 -4.400 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.965 -4.050 -3.307 1.00 0.72 H new ATOM 0 HB3 SER C 55 -7.048 -4.479 -4.616 1.00 0.72 H new ATOM 0 HG SER C 55 -5.018 -3.656 -5.391 1.00 1.54 H new ATOM 770 N CYS C 56 -7.746 -3.430 -1.305 1.00 0.52 N ATOM 771 CA CYS C 56 -8.394 -4.043 -0.148 1.00 0.54 C ATOM 772 C CYS C 56 -9.455 -3.116 0.453 1.00 0.61 C ATOM 773 O CYS C 56 -10.320 -3.555 1.206 1.00 0.72 O ATOM 774 CB CYS C 56 -7.354 -4.406 0.914 1.00 0.50 C ATOM 775 SG CYS C 56 -6.081 -5.561 0.349 1.00 0.65 S ATOM 0 H CYS C 56 -6.782 -3.138 -1.143 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.891 -4.952 -0.488 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.871 -3.492 1.259 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.866 -4.840 1.773 1.00 0.50 H new ATOM 780 N SER C 57 -9.381 -1.834 0.117 1.00 0.62 N ATOM 781 CA SER C 57 -10.339 -0.858 0.618 1.00 0.74 C ATOM 782 C SER C 57 -11.524 -0.733 -0.340 1.00 0.89 C ATOM 783 O SER C 57 -12.377 0.142 -0.183 1.00 1.13 O ATOM 784 CB SER C 57 -9.656 0.503 0.805 1.00 0.78 C ATOM 785 OG SER C 57 -10.500 1.421 1.483 1.00 1.25 O ATOM 0 H SER C 57 -8.667 -1.447 -0.500 1.00 0.62 H new ATOM 0 HA SER C 57 -10.712 -1.198 1.584 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.732 0.373 1.368 1.00 0.78 H new ATOM 0 HB3 SER C 57 -9.382 0.910 -0.168 1.00 0.78 H new ATOM 0 HG SER C 57 -11.411 1.350 1.130 1.00 1.25 H new ATOM 791 N GLY C 58 -11.567 -1.612 -1.330 1.00 0.86 N ATOM 792 CA GLY C 58 -12.658 -1.606 -2.281 1.00 1.06 C ATOM 793 C GLY C 58 -13.708 -2.642 -1.942 1.00 1.50 C ATOM 794 O GLY C 58 -14.006 -2.873 -0.767 1.00 2.19 O ATOM 0 H GLY C 58 -10.863 -2.332 -1.492 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.117 -0.617 -2.301 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -12.269 -1.797 -3.281 1.00 1.06 H new ATOM 798 N ASP C 59 -14.260 -3.273 -2.963 1.00 2.14 N ATOM 799 CA ASP C 59 -15.277 -4.297 -2.773 1.00 3.08 C ATOM 800 C ASP C 59 -14.828 -5.601 -3.412 1.00 3.78 C ATOM 801 O ASP C 59 -14.170 -5.595 -4.454 1.00 4.32 O ATOM 802 CB ASP C 59 -16.620 -3.849 -3.366 1.00 3.95 C ATOM 803 CG ASP C 59 -16.588 -3.696 -4.878 1.00 4.66 C ATOM 804 OD1 ASP C 59 -16.179 -2.618 -5.366 1.00 5.12 O ATOM 805 OD2 ASP C 59 -16.980 -4.646 -5.588 1.00 5.15 O ATOM 0 H ASP C 59 -14.021 -3.094 -3.938 1.00 2.14 H new ATOM 0 HA ASP C 59 -15.413 -4.454 -1.703 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -17.388 -4.574 -3.097 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -16.908 -2.898 -2.917 1.00 3.95 H new ATOM 810 N VAL C 60 -15.160 -6.714 -2.779 1.00 4.28 N ATOM 811 CA VAL C 60 -14.791 -8.016 -3.296 1.00 5.35 C ATOM 812 C VAL C 60 -15.940 -8.621 -4.092 1.00 6.12 C ATOM 813 O VAL C 60 -17.084 -8.654 -3.633 1.00 6.50 O ATOM 814 CB VAL C 60 -14.364 -8.978 -2.166 1.00 5.93 C ATOM 815 CG1 VAL C 60 -13.085 -8.493 -1.506 1.00 6.76 C ATOM 816 CG2 VAL C 60 -15.466 -9.142 -1.131 1.00 6.03 C ATOM 0 H VAL C 60 -15.685 -6.739 -1.905 1.00 4.28 H new ATOM 0 HA VAL C 60 -13.936 -7.874 -3.957 1.00 5.35 H new ATOM 0 HB VAL C 60 -14.178 -9.954 -2.614 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -12.800 -9.184 -0.712 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -12.288 -8.445 -2.248 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -13.247 -7.502 -1.083 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -15.133 -9.825 -0.350 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -15.698 -8.173 -0.690 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -16.358 -9.546 -1.610 1.00 6.03 H new ATOM 826 N THR C 61 -15.639 -9.083 -5.290 1.00 6.63 N ATOM 827 CA THR C 61 -16.658 -9.636 -6.156 1.00 7.54 C ATOM 828 C THR C 61 -16.621 -11.165 -6.122 1.00 8.48 C ATOM 829 O THR C 61 -15.547 -11.775 -6.130 1.00 8.83 O ATOM 830 CB THR C 61 -16.492 -9.121 -7.608 1.00 7.91 C ATOM 831 OG1 THR C 61 -17.650 -9.445 -8.387 1.00 7.75 O ATOM 832 CG2 THR C 61 -15.252 -9.704 -8.273 1.00 8.22 C ATOM 0 H THR C 61 -14.698 -9.086 -5.684 1.00 6.63 H new ATOM 0 HA THR C 61 -17.629 -9.305 -5.788 1.00 7.54 H new ATOM 0 HB THR C 61 -16.376 -8.038 -7.558 1.00 7.91 H new ATOM 0 HG1 THR C 61 -17.533 -9.113 -9.301 1.00 7.75 H new ATOM 0 HG21 THR C 61 -15.170 -9.320 -9.290 1.00 8.22 H new ATOM 0 HG22 THR C 61 -14.367 -9.419 -7.705 1.00 8.22 H new ATOM 0 HG23 THR C 61 -15.331 -10.791 -8.301 1.00 8.22 H new ATOM 840 N PRO C 62 -17.795 -11.804 -6.026 1.00 9.10 N ATOM 841 CA PRO C 62 -17.905 -13.259 -6.080 1.00 10.15 C ATOM 842 C PRO C 62 -17.708 -13.780 -7.499 1.00 10.94 C ATOM 843 O PRO C 62 -18.271 -13.236 -8.451 1.00 11.04 O ATOM 844 CB PRO C 62 -19.329 -13.525 -5.596 1.00 10.68 C ATOM 845 CG PRO C 62 -20.089 -12.292 -5.940 1.00 10.16 C ATOM 846 CD PRO C 62 -19.108 -11.154 -5.845 1.00 9.07 C ATOM 0 HA PRO C 62 -17.146 -13.760 -5.479 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -19.755 -14.401 -6.085 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -19.352 -13.717 -4.523 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -20.509 -12.361 -6.943 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -20.923 -12.145 -5.254 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -19.292 -10.403 -6.613 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -19.174 -10.648 -4.882 1.00 9.07 H new ATOM 854 N ALA C 63 -16.903 -14.824 -7.636 1.00 11.65 N ATOM 855 CA ALA C 63 -16.614 -15.397 -8.942 1.00 12.54 C ATOM 856 C ALA C 63 -17.864 -16.037 -9.541 1.00 13.45 C ATOM 857 O ALA C 63 -18.486 -16.896 -8.914 1.00 13.86 O ATOM 858 CB ALA C 63 -15.491 -16.419 -8.833 1.00 13.10 C ATOM 0 H ALA C 63 -16.438 -15.292 -6.858 1.00 11.65 H new ATOM 0 HA ALA C 63 -16.292 -14.595 -9.606 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -15.285 -16.840 -9.817 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -14.593 -15.934 -8.451 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -15.790 -17.217 -8.153 1.00 13.10 H new ATOM 864 N PRO C 64 -18.258 -15.609 -10.750 1.00 13.89 N ATOM 865 CA PRO C 64 -19.436 -16.145 -11.437 1.00 14.85 C ATOM 866 C PRO C 64 -19.190 -17.556 -11.972 1.00 15.87 C ATOM 867 O PRO C 64 -18.912 -17.753 -13.158 1.00 16.55 O ATOM 868 CB PRO C 64 -19.660 -15.158 -12.582 1.00 15.07 C ATOM 869 CG PRO C 64 -18.319 -14.566 -12.851 1.00 14.50 C ATOM 870 CD PRO C 64 -17.586 -14.559 -11.538 1.00 13.64 C ATOM 0 HA PRO C 64 -20.296 -16.238 -10.774 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -20.053 -15.661 -13.465 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -20.382 -14.390 -12.305 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -17.778 -15.152 -13.594 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -18.413 -13.555 -13.248 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -16.526 -14.776 -11.671 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -17.653 -13.588 -11.048 1.00 13.64 H new ATOM 878 N VAL C 65 -19.295 -18.535 -11.086 1.00 16.09 N ATOM 879 CA VAL C 65 -18.996 -19.918 -11.426 1.00 17.13 C ATOM 880 C VAL C 65 -20.266 -20.742 -11.625 1.00 17.88 C ATOM 881 O VAL C 65 -20.199 -21.926 -11.955 1.00 18.07 O ATOM 882 CB VAL C 65 -18.125 -20.587 -10.340 1.00 17.14 C ATOM 883 CG1 VAL C 65 -16.765 -19.912 -10.254 1.00 17.22 C ATOM 884 CG2 VAL C 65 -18.824 -20.558 -8.987 1.00 16.99 C ATOM 0 H VAL C 65 -19.587 -18.395 -10.119 1.00 16.09 H new ATOM 0 HA VAL C 65 -18.444 -19.892 -12.366 1.00 17.13 H new ATOM 0 HB VAL C 65 -17.975 -21.629 -10.621 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -16.166 -20.397 -9.483 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -16.256 -19.994 -11.215 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -16.896 -18.860 -10.002 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -18.190 -21.035 -8.240 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -19.012 -19.524 -8.697 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -19.771 -21.094 -9.055 1.00 16.99 H new ATOM 894 N GLU C 66 -21.415 -20.120 -11.419 1.00 18.42 N ATOM 895 CA GLU C 66 -22.691 -20.806 -11.577 1.00 19.24 C ATOM 896 C GLU C 66 -23.483 -20.197 -12.726 1.00 19.89 C ATOM 897 O GLU C 66 -24.076 -19.114 -12.533 1.00 20.26 O ATOM 898 CB GLU C 66 -23.499 -20.742 -10.278 1.00 19.51 C ATOM 899 CG GLU C 66 -24.797 -21.534 -10.324 1.00 19.47 C ATOM 900 CD GLU C 66 -25.556 -21.484 -9.016 1.00 19.59 C ATOM 901 OE1 GLU C 66 -25.232 -22.269 -8.098 1.00 19.53 O ATOM 902 OE2 GLU C 66 -26.483 -20.659 -8.894 1.00 19.84 O ATOM 903 OXT GLU C 66 -23.508 -20.798 -13.818 1.00 20.13 O ATOM 0 H GLU C 66 -21.493 -19.141 -11.142 1.00 18.42 H new ATOM 0 HA GLU C 66 -22.493 -21.853 -11.809 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -22.884 -21.117 -9.460 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -23.728 -19.700 -10.054 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -25.429 -21.143 -11.122 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -24.576 -22.572 -10.572 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.698 8.602 -1.060 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.056 -4.472 0.327 1.00 0.49 ZN