USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 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 66:sc= 0.184 USER MOD Set 1.2: C 29 HIS :FLIP no HD1:sc= 0.155 F(o=-0.47,f=0.34) USER MOD Single : C 1 GLY N :NH3+ -136:sc= 0.0068 (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 :FLIP amide:sc=-0.000671 F(o=-0.96,f=-0.00067) USER MOD Single : C 8 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : C 22 THR OG1 : rot 90:sc= 1.21 USER MOD Single : C 39 HIS :FLIP no HD1:sc= -0.243 F(o=-0.8,f=-0.24) USER MOD Single : C 44 THR OG1 : rot 80:sc= 0.965 USER MOD Single : C 45 SER OG : rot 43:sc= 0.0418 USER MOD Single : C 49 THR OG1 : rot 60:sc= 0.00215 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -177:sc= 0.0175 USER MOD Single : C 61 THR OG1 : rot 45:sc= 0.0778 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 31.329 -7.263 -7.327 1.00 20.38 N ATOM 2 CA GLY C 1 30.170 -6.374 -7.575 1.00 19.89 C ATOM 3 C GLY C 1 29.881 -5.487 -6.384 1.00 19.10 C ATOM 4 O GLY C 1 30.802 -4.991 -5.738 1.00 18.87 O ATOM 0 H1 GLY C 1 31.944 -7.273 -8.165 1.00 20.38 H new ATOM 0 H2 GLY C 1 31.866 -6.913 -6.508 1.00 20.38 H new ATOM 0 H3 GLY C 1 30.992 -8.228 -7.134 1.00 20.38 H new ATOM 0 HA2 GLY C 1 30.367 -5.755 -8.451 1.00 19.89 H new ATOM 0 HA3 GLY C 1 29.291 -6.977 -7.802 1.00 19.89 H new ATOM 10 N ALA C 2 28.605 -5.303 -6.079 1.00 18.81 N ATOM 11 CA ALA C 2 28.200 -4.468 -4.958 1.00 18.18 C ATOM 12 C ALA C 2 27.897 -5.316 -3.726 1.00 17.47 C ATOM 13 O ALA C 2 26.798 -5.261 -3.176 1.00 17.29 O ATOM 14 CB ALA C 2 26.991 -3.625 -5.337 1.00 18.51 C ATOM 0 H ALA C 2 27.830 -5.722 -6.594 1.00 18.81 H new ATOM 0 HA ALA C 2 29.027 -3.802 -4.713 1.00 18.18 H new ATOM 0 HB1 ALA C 2 26.699 -3.006 -4.489 1.00 18.51 H new ATOM 0 HB2 ALA C 2 27.244 -2.986 -6.183 1.00 18.51 H new ATOM 0 HB3 ALA C 2 26.163 -4.279 -5.611 1.00 18.51 H new ATOM 20 N MET C 3 28.876 -6.103 -3.300 1.00 17.21 N ATOM 21 CA MET C 3 28.717 -6.948 -2.120 1.00 16.67 C ATOM 22 C MET C 3 28.625 -6.089 -0.863 1.00 16.02 C ATOM 23 O MET C 3 27.963 -6.451 0.112 1.00 15.80 O ATOM 24 CB MET C 3 29.885 -7.933 -2.005 1.00 16.93 C ATOM 25 CG MET C 3 29.805 -8.839 -0.786 1.00 17.23 C ATOM 26 SD MET C 3 28.335 -9.885 -0.787 1.00 17.56 S ATOM 27 CE MET C 3 28.500 -10.694 0.803 1.00 18.06 C ATOM 0 H MET C 3 29.788 -6.175 -3.752 1.00 17.21 H new ATOM 0 HA MET C 3 27.793 -7.517 -2.224 1.00 16.67 H new ATOM 0 HB2 MET C 3 29.918 -8.550 -2.903 1.00 16.93 H new ATOM 0 HB3 MET C 3 30.819 -7.372 -1.969 1.00 16.93 H new ATOM 0 HG2 MET C 3 30.694 -9.469 -0.749 1.00 17.23 H new ATOM 0 HG3 MET C 3 29.810 -8.228 0.116 1.00 17.23 H new ATOM 0 HE1 MET C 3 27.663 -11.377 0.952 1.00 18.06 H new ATOM 0 HE2 MET C 3 29.435 -11.254 0.831 1.00 18.06 H new ATOM 0 HE3 MET C 3 28.502 -9.944 1.594 1.00 18.06 H new ATOM 37 N GLU C 4 29.283 -4.941 -0.899 1.00 15.89 N ATOM 38 CA GLU C 4 29.241 -4.008 0.210 1.00 15.45 C ATOM 39 C GLU C 4 28.978 -2.598 -0.304 1.00 14.85 C ATOM 40 O GLU C 4 29.376 -2.245 -1.416 1.00 14.73 O ATOM 41 CB GLU C 4 30.552 -4.055 1.004 1.00 15.88 C ATOM 42 CG GLU C 4 30.579 -3.124 2.210 1.00 16.30 C ATOM 43 CD GLU C 4 29.536 -3.471 3.255 1.00 16.61 C ATOM 44 OE1 GLU C 4 28.334 -3.225 3.019 1.00 16.83 O ATOM 45 OE2 GLU C 4 29.912 -3.982 4.328 1.00 16.78 O ATOM 0 H GLU C 4 29.853 -4.635 -1.687 1.00 15.89 H new ATOM 0 HA GLU C 4 28.429 -4.295 0.878 1.00 15.45 H new ATOM 0 HB2 GLU C 4 30.723 -5.077 1.343 1.00 15.88 H new ATOM 0 HB3 GLU C 4 31.377 -3.797 0.340 1.00 15.88 H new ATOM 0 HG2 GLU C 4 31.568 -3.160 2.667 1.00 16.30 H new ATOM 0 HG3 GLU C 4 30.420 -2.099 1.874 1.00 16.30 H new ATOM 52 N GLY C 5 28.294 -1.811 0.505 1.00 14.66 N ATOM 53 CA GLY C 5 27.999 -0.444 0.152 1.00 14.26 C ATOM 54 C GLY C 5 27.691 0.376 1.381 1.00 13.87 C ATOM 55 O GLY C 5 27.656 -0.158 2.491 1.00 13.77 O ATOM 0 H GLY C 5 27.933 -2.101 1.414 1.00 14.66 H new ATOM 0 HA2 GLY C 5 28.848 -0.010 -0.376 1.00 14.26 H new ATOM 0 HA3 GLY C 5 27.150 -0.416 -0.531 1.00 14.26 H new ATOM 59 N GLN C 6 27.476 1.665 1.201 1.00 13.82 N ATOM 60 CA GLN C 6 27.136 2.532 2.317 1.00 13.64 C ATOM 61 C GLN C 6 25.649 2.839 2.306 1.00 12.68 C ATOM 62 O GLN C 6 24.929 2.503 3.243 1.00 12.45 O ATOM 63 CB GLN C 6 27.943 3.829 2.265 1.00 14.30 C ATOM 64 CG GLN C 6 29.437 3.617 2.416 1.00 14.92 C ATOM 65 CD GLN C 6 30.204 4.919 2.436 1.00 15.49 C ATOM 66 OE1 GLN C 6 30.414 5.511 3.494 1.00 15.79 O ATOM 67 NE2 GLN C 6 30.627 5.372 1.270 1.00 15.80 N ATOM 0 H GLN C 6 27.530 2.135 0.297 1.00 13.82 H new ATOM 0 HA GLN C 6 27.385 2.012 3.242 1.00 13.64 H new ATOM 0 HB2 GLN C 6 27.749 4.331 1.317 1.00 14.30 H new ATOM 0 HB3 GLN C 6 27.597 4.495 3.055 1.00 14.30 H new ATOM 0 HG2 GLN C 6 29.632 3.069 3.338 1.00 14.92 H new ATOM 0 HG3 GLN C 6 29.798 2.998 1.595 1.00 14.92 H new ATOM 0 HE21 GLN C 6 30.430 4.848 0.417 1.00 15.80 H new ATOM 0 HE22 GLN C 6 31.151 6.246 1.222 1.00 15.80 H new ATOM 76 N GLN C 7 25.185 3.454 1.233 1.00 12.28 N ATOM 77 CA GLN C 7 23.784 3.810 1.110 1.00 11.51 C ATOM 78 C GLN C 7 23.043 2.775 0.272 1.00 10.75 C ATOM 79 O GLN C 7 22.431 3.104 -0.744 1.00 10.49 O ATOM 80 CB GLN C 7 23.638 5.201 0.490 1.00 11.80 C ATOM 81 CG GLN C 7 24.314 6.296 1.301 1.00 12.20 C ATOM 82 CD GLN C 7 24.153 7.675 0.688 1.00 12.74 C ATOM 83 OE1 GLN C 7 23.026 7.915 0.038 1.00 12.97 O flip ATOM 84 NE2 GLN C 7 25.032 8.529 0.817 1.00 13.13 N flip ATOM 0 H GLN C 7 25.760 3.718 0.433 1.00 12.28 H new ATOM 0 HA GLN C 7 23.344 3.828 2.107 1.00 11.51 H new ATOM 0 HB2 GLN C 7 24.061 5.189 -0.515 1.00 11.80 H new ATOM 0 HB3 GLN C 7 22.579 5.436 0.388 1.00 11.80 H new ATOM 0 HG2 GLN C 7 23.899 6.302 2.309 1.00 12.20 H new ATOM 0 HG3 GLN C 7 25.376 6.068 1.395 1.00 12.20 H new ATOM 0 HE21 GLN C 7 25.888 8.307 1.325 1.00 13.13 H new ATOM 0 HE22 GLN C 7 24.903 9.458 0.416 1.00 13.13 H new ATOM 93 N ASN C 8 23.112 1.522 0.696 1.00 10.61 N ATOM 94 CA ASN C 8 22.414 0.448 0.007 1.00 10.12 C ATOM 95 C ASN C 8 20.998 0.315 0.540 1.00 9.04 C ATOM 96 O ASN C 8 20.784 -0.136 1.670 1.00 8.88 O ATOM 97 CB ASN C 8 23.158 -0.883 0.158 1.00 10.85 C ATOM 98 CG ASN C 8 22.402 -2.043 -0.472 1.00 11.31 C ATOM 99 OD1 ASN C 8 21.623 -2.731 0.191 1.00 11.47 O ATOM 100 ND2 ASN C 8 22.621 -2.265 -1.757 1.00 11.74 N ATOM 0 H ASN C 8 23.644 1.224 1.514 1.00 10.61 H new ATOM 0 HA ASN C 8 22.376 0.698 -1.053 1.00 10.12 H new ATOM 0 HB2 ASN C 8 24.142 -0.801 -0.303 1.00 10.85 H new ATOM 0 HB3 ASN C 8 23.318 -1.089 1.216 1.00 10.85 H new ATOM 0 HD21 ASN C 8 22.138 -3.027 -2.232 1.00 11.74 H new ATOM 0 HD22 ASN C 8 23.273 -1.674 -2.273 1.00 11.74 H new ATOM 107 N LEU C 9 20.036 0.735 -0.264 1.00 8.49 N ATOM 108 CA LEU C 9 18.639 0.647 0.112 1.00 7.55 C ATOM 109 C LEU C 9 17.964 -0.488 -0.644 1.00 6.52 C ATOM 110 O LEU C 9 18.042 -0.558 -1.873 1.00 6.53 O ATOM 111 CB LEU C 9 17.928 1.971 -0.181 1.00 7.88 C ATOM 112 CG LEU C 9 16.463 2.033 0.254 1.00 8.24 C ATOM 113 CD1 LEU C 9 16.351 1.934 1.768 1.00 8.67 C ATOM 114 CD2 LEU C 9 15.815 3.314 -0.251 1.00 8.72 C ATOM 0 H LEU C 9 20.200 1.142 -1.185 1.00 8.49 H new ATOM 0 HA LEU C 9 18.576 0.444 1.181 1.00 7.55 H new ATOM 0 HB2 LEU C 9 18.472 2.775 0.315 1.00 7.88 H new ATOM 0 HB3 LEU C 9 17.981 2.164 -1.252 1.00 7.88 H new ATOM 0 HG LEU C 9 15.935 1.185 -0.182 1.00 8.24 H new ATOM 0 HD11 LEU C 9 15.302 1.980 2.059 1.00 8.67 H new ATOM 0 HD12 LEU C 9 16.780 0.990 2.104 1.00 8.67 H new ATOM 0 HD13 LEU C 9 16.891 2.761 2.228 1.00 8.67 H new ATOM 0 HD21 LEU C 9 14.773 3.344 0.066 1.00 8.72 H new ATOM 0 HD22 LEU C 9 16.344 4.175 0.158 1.00 8.72 H new ATOM 0 HD23 LEU C 9 15.864 3.342 -1.340 1.00 8.72 H new ATOM 126 N ALA C 10 17.329 -1.388 0.089 1.00 5.93 N ATOM 127 CA ALA C 10 16.601 -2.487 -0.524 1.00 5.15 C ATOM 128 C ALA C 10 15.232 -2.015 -0.999 1.00 4.09 C ATOM 129 O ALA C 10 14.445 -1.485 -0.213 1.00 3.79 O ATOM 130 CB ALA C 10 16.457 -3.643 0.455 1.00 5.31 C ATOM 0 H ALA C 10 17.303 -1.379 1.109 1.00 5.93 H new ATOM 0 HA ALA C 10 17.165 -2.838 -1.388 1.00 5.15 H new ATOM 0 HB1 ALA C 10 15.910 -4.457 -0.021 1.00 5.31 H new ATOM 0 HB2 ALA C 10 17.445 -3.995 0.751 1.00 5.31 H new ATOM 0 HB3 ALA C 10 15.913 -3.307 1.337 1.00 5.31 H new ATOM 136 N PRO C 11 14.938 -2.193 -2.297 1.00 4.05 N ATOM 137 CA PRO C 11 13.670 -1.760 -2.901 1.00 3.68 C ATOM 138 C PRO C 11 12.471 -2.623 -2.492 1.00 2.90 C ATOM 139 O PRO C 11 11.553 -2.837 -3.286 1.00 3.43 O ATOM 140 CB PRO C 11 13.937 -1.886 -4.401 1.00 4.66 C ATOM 141 CG PRO C 11 14.966 -2.955 -4.513 1.00 5.25 C ATOM 142 CD PRO C 11 15.826 -2.837 -3.285 1.00 5.02 C ATOM 0 HA PRO C 11 13.397 -0.756 -2.577 1.00 3.68 H new ATOM 0 HB2 PRO C 11 13.030 -2.151 -4.944 1.00 4.66 H new ATOM 0 HB3 PRO C 11 14.296 -0.946 -4.820 1.00 4.66 H new ATOM 0 HG2 PRO C 11 14.501 -3.939 -4.570 1.00 5.25 H new ATOM 0 HG3 PRO C 11 15.560 -2.831 -5.418 1.00 5.25 H new ATOM 0 HD2 PRO C 11 16.168 -3.813 -2.940 1.00 5.02 H new ATOM 0 HD3 PRO C 11 16.716 -2.237 -3.475 1.00 5.02 H new ATOM 150 N GLY C 12 12.480 -3.117 -1.263 1.00 2.28 N ATOM 151 CA GLY C 12 11.369 -3.904 -0.775 1.00 2.25 C ATOM 152 C GLY C 12 10.297 -3.022 -0.177 1.00 1.93 C ATOM 153 O GLY C 12 9.229 -2.843 -0.760 1.00 2.19 O ATOM 0 H GLY C 12 13.239 -2.986 -0.594 1.00 2.28 H new ATOM 0 HA2 GLY C 12 10.948 -4.490 -1.592 1.00 2.25 H new ATOM 0 HA3 GLY C 12 11.722 -4.611 -0.025 1.00 2.25 H new ATOM 157 N ALA C 13 10.594 -2.454 0.980 1.00 1.67 N ATOM 158 CA ALA C 13 9.696 -1.514 1.624 1.00 1.63 C ATOM 159 C ALA C 13 9.846 -0.137 0.991 1.00 1.27 C ATOM 160 O ALA C 13 10.536 0.736 1.519 1.00 1.33 O ATOM 161 CB ALA C 13 9.979 -1.454 3.116 1.00 2.07 C ATOM 0 H ALA C 13 11.457 -2.630 1.494 1.00 1.67 H new ATOM 0 HA ALA C 13 8.669 -1.850 1.485 1.00 1.63 H new ATOM 0 HB1 ALA C 13 9.298 -0.745 3.587 1.00 2.07 H new ATOM 0 HB2 ALA C 13 9.834 -2.442 3.554 1.00 2.07 H new ATOM 0 HB3 ALA C 13 11.008 -1.132 3.279 1.00 2.07 H new ATOM 167 N ARG C 14 9.218 0.039 -0.159 1.00 1.06 N ATOM 168 CA ARG C 14 9.318 1.280 -0.904 1.00 0.77 C ATOM 169 C ARG C 14 7.972 1.646 -1.515 1.00 0.65 C ATOM 170 O ARG C 14 7.360 0.837 -2.213 1.00 0.73 O ATOM 171 CB ARG C 14 10.378 1.145 -2.002 1.00 0.75 C ATOM 172 CG ARG C 14 10.528 2.385 -2.870 1.00 1.01 C ATOM 173 CD ARG C 14 11.646 2.228 -3.893 1.00 1.12 C ATOM 174 NE ARG C 14 11.396 1.133 -4.831 1.00 1.74 N ATOM 175 CZ ARG C 14 12.073 0.959 -5.967 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.025 1.816 -6.321 1.00 2.19 N ATOM 177 NH2 ARG C 14 11.792 -0.073 -6.751 1.00 3.18 N ATOM 0 H ARG C 14 8.629 -0.668 -0.599 1.00 1.06 H new ATOM 0 HA ARG C 14 9.613 2.076 -0.220 1.00 0.77 H new ATOM 0 HB2 ARG C 14 11.339 0.919 -1.540 1.00 0.75 H new ATOM 0 HB3 ARG C 14 10.123 0.297 -2.638 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.589 2.583 -3.386 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.733 3.249 -2.238 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.760 3.159 -4.448 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.587 2.050 -3.373 1.00 1.12 H new ATOM 0 HE ARG C 14 10.661 0.464 -4.603 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.242 2.613 -5.723 1.00 2.19 H new ATOM 0 HH12 ARG C 14 13.539 1.677 -7.191 1.00 2.19 H new ATOM 0 HH21 ARG C 14 11.060 -0.731 -6.485 1.00 3.18 H new ATOM 0 HH22 ARG C 14 12.308 -0.208 -7.620 1.00 3.18 H new ATOM 191 N CYS C 15 7.518 2.863 -1.246 1.00 0.53 N ATOM 192 CA CYS C 15 6.274 3.354 -1.812 1.00 0.46 C ATOM 193 C CYS C 15 6.442 3.596 -3.306 1.00 0.42 C ATOM 194 O CYS C 15 7.257 4.420 -3.719 1.00 0.40 O ATOM 195 CB CYS C 15 5.846 4.646 -1.116 1.00 0.46 C ATOM 196 SG CYS C 15 4.401 5.429 -1.859 1.00 0.48 S ATOM 0 H CYS C 15 7.996 3.528 -0.638 1.00 0.53 H new ATOM 0 HA CYS C 15 5.499 2.603 -1.659 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.633 4.430 -0.069 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.678 5.350 -1.133 1.00 0.46 H new ATOM 201 N GLY C 16 5.661 2.875 -4.104 1.00 0.56 N ATOM 202 CA GLY C 16 5.777 2.960 -5.548 1.00 0.65 C ATOM 203 C GLY C 16 5.411 4.325 -6.096 1.00 0.54 C ATOM 204 O GLY C 16 5.947 4.749 -7.121 1.00 0.61 O ATOM 0 H GLY C 16 4.945 2.229 -3.773 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.800 2.721 -5.839 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.132 2.208 -6.003 1.00 0.65 H new ATOM 208 N VAL C 17 4.510 5.019 -5.412 1.00 0.52 N ATOM 209 CA VAL C 17 4.057 6.330 -5.865 1.00 0.65 C ATOM 210 C VAL C 17 5.112 7.403 -5.604 1.00 0.66 C ATOM 211 O VAL C 17 5.429 8.202 -6.485 1.00 0.86 O ATOM 212 CB VAL C 17 2.735 6.745 -5.180 1.00 0.78 C ATOM 213 CG1 VAL C 17 2.287 8.114 -5.662 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.649 5.716 -5.441 1.00 0.94 C ATOM 0 H VAL C 17 4.079 4.698 -4.545 1.00 0.52 H new ATOM 0 HA VAL C 17 3.888 6.246 -6.938 1.00 0.65 H new ATOM 0 HB VAL C 17 2.913 6.797 -4.106 1.00 0.78 H new ATOM 0 HG11 VAL C 17 1.355 8.387 -5.167 1.00 1.04 H new ATOM 0 HG12 VAL C 17 3.053 8.852 -5.425 1.00 1.04 H new ATOM 0 HG13 VAL C 17 2.131 8.087 -6.740 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.727 6.027 -4.950 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.478 5.632 -6.514 1.00 0.94 H new ATOM 0 HG23 VAL C 17 1.961 4.749 -5.046 1.00 0.94 H new ATOM 224 N CYS C 18 5.667 7.407 -4.401 1.00 0.55 N ATOM 225 CA CYS C 18 6.586 8.464 -3.999 1.00 0.70 C ATOM 226 C CYS C 18 8.031 8.120 -4.351 1.00 0.68 C ATOM 227 O CYS C 18 8.817 8.996 -4.714 1.00 0.84 O ATOM 228 CB CYS C 18 6.453 8.734 -2.500 1.00 0.82 C ATOM 229 SG CYS C 18 4.772 9.140 -1.981 1.00 0.82 S ATOM 0 H CYS C 18 5.499 6.696 -3.690 1.00 0.55 H new ATOM 0 HA CYS C 18 6.319 9.365 -4.551 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.791 7.856 -1.950 1.00 0.82 H new ATOM 0 HB3 CYS C 18 7.116 9.555 -2.228 1.00 0.82 H new ATOM 234 N GLY C 19 8.374 6.843 -4.259 1.00 0.60 N ATOM 235 CA GLY C 19 9.734 6.417 -4.525 1.00 0.67 C ATOM 236 C GLY C 19 10.509 6.171 -3.248 1.00 0.68 C ATOM 237 O GLY C 19 11.509 5.455 -3.246 1.00 0.77 O ATOM 0 H GLY C 19 7.733 6.092 -4.004 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.718 5.505 -5.122 1.00 0.67 H new ATOM 0 HA3 GLY C 19 10.243 7.177 -5.118 1.00 0.67 H new ATOM 241 N ASP C 20 10.038 6.763 -2.160 1.00 0.70 N ATOM 242 CA ASP C 20 10.682 6.617 -0.859 1.00 0.70 C ATOM 243 C ASP C 20 9.984 5.543 -0.035 1.00 0.52 C ATOM 244 O ASP C 20 8.785 5.307 -0.198 1.00 0.44 O ATOM 245 CB ASP C 20 10.667 7.958 -0.116 1.00 0.80 C ATOM 246 CG ASP C 20 11.164 7.846 1.312 1.00 1.30 C ATOM 247 OD1 ASP C 20 12.363 7.576 1.505 1.00 1.40 O ATOM 248 OD2 ASP C 20 10.358 8.038 2.248 1.00 2.10 O ATOM 0 H ASP C 20 9.206 7.353 -2.151 1.00 0.70 H new ATOM 0 HA ASP C 20 11.717 6.310 -1.011 1.00 0.70 H new ATOM 0 HB2 ASP C 20 11.287 8.674 -0.656 1.00 0.80 H new ATOM 0 HB3 ASP C 20 9.652 8.354 -0.112 1.00 0.80 H new ATOM 253 N GLY C 21 10.734 4.879 0.834 1.00 0.55 N ATOM 254 CA GLY C 21 10.163 3.842 1.669 1.00 0.51 C ATOM 255 C GLY C 21 10.288 4.158 3.145 1.00 0.45 C ATOM 256 O GLY C 21 10.051 3.299 3.993 1.00 0.51 O ATOM 0 H GLY C 21 11.731 5.041 0.976 1.00 0.55 H new ATOM 0 HA2 GLY C 21 9.111 3.713 1.415 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.660 2.895 1.459 1.00 0.51 H new ATOM 260 N THR C 22 10.661 5.392 3.450 1.00 0.44 N ATOM 261 CA THR C 22 10.815 5.823 4.828 1.00 0.46 C ATOM 262 C THR C 22 9.452 6.158 5.419 1.00 0.39 C ATOM 263 O THR C 22 8.650 6.841 4.775 1.00 0.41 O ATOM 264 CB THR C 22 11.736 7.054 4.913 1.00 0.60 C ATOM 265 OG1 THR C 22 12.910 6.835 4.115 1.00 1.06 O ATOM 266 CG2 THR C 22 12.143 7.338 6.351 1.00 0.90 C ATOM 0 H THR C 22 10.863 6.113 2.758 1.00 0.44 H new ATOM 0 HA THR C 22 11.268 5.011 5.396 1.00 0.46 H new ATOM 0 HB THR C 22 11.187 7.917 4.536 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.749 7.152 3.202 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.793 8.213 6.379 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.253 7.528 6.950 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.675 6.477 6.755 1.00 0.90 H new ATOM 274 N ASP C 23 9.186 5.659 6.629 1.00 0.41 N ATOM 275 CA ASP C 23 7.896 5.872 7.283 1.00 0.45 C ATOM 276 C ASP C 23 6.781 5.346 6.384 1.00 0.38 C ATOM 277 O ASP C 23 5.791 6.022 6.105 1.00 0.42 O ATOM 278 CB ASP C 23 7.703 7.361 7.606 1.00 0.59 C ATOM 279 CG ASP C 23 6.386 7.667 8.297 1.00 1.39 C ATOM 280 OD1 ASP C 23 6.040 6.971 9.272 1.00 1.75 O ATOM 281 OD2 ASP C 23 5.686 8.607 7.861 1.00 2.23 O ATOM 0 H ASP C 23 9.847 5.105 7.174 1.00 0.41 H new ATOM 0 HA ASP C 23 7.866 5.325 8.226 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.523 7.696 8.241 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.761 7.935 6.681 1.00 0.59 H new ATOM 286 N VAL C 24 6.966 4.127 5.909 1.00 0.33 N ATOM 287 CA VAL C 24 6.051 3.555 4.950 1.00 0.31 C ATOM 288 C VAL C 24 4.928 2.796 5.656 1.00 0.32 C ATOM 289 O VAL C 24 5.144 2.123 6.672 1.00 0.39 O ATOM 290 CB VAL C 24 6.789 2.642 3.937 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.121 1.279 4.525 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.992 2.505 2.655 1.00 1.16 C ATOM 0 H VAL C 24 7.741 3.519 6.174 1.00 0.33 H new ATOM 0 HA VAL C 24 5.605 4.375 4.387 1.00 0.31 H new ATOM 0 HB VAL C 24 7.738 3.124 3.702 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.637 0.676 3.778 1.00 1.14 H new ATOM 0 HG12 VAL C 24 7.764 1.405 5.396 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.200 0.777 4.823 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.529 1.860 1.960 1.00 1.16 H new ATOM 0 HG22 VAL C 24 5.018 2.068 2.877 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.854 3.488 2.205 1.00 1.16 H new ATOM 302 N LEU C 25 3.728 2.946 5.132 1.00 0.29 N ATOM 303 CA LEU C 25 2.562 2.270 5.659 1.00 0.30 C ATOM 304 C LEU C 25 2.352 0.964 4.908 1.00 0.30 C ATOM 305 O LEU C 25 2.625 0.874 3.708 1.00 0.34 O ATOM 306 CB LEU C 25 1.327 3.177 5.551 1.00 0.31 C ATOM 307 CG LEU C 25 1.346 4.404 6.468 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.136 5.284 6.208 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.385 3.981 7.929 1.00 0.48 C ATOM 0 H LEU C 25 3.535 3.542 4.327 1.00 0.29 H new ATOM 0 HA LEU C 25 2.717 2.044 6.714 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.231 3.514 4.519 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.439 2.586 5.777 1.00 0.31 H new ATOM 0 HG LEU C 25 2.246 4.978 6.249 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.167 6.150 6.869 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.146 5.618 5.171 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.775 4.716 6.398 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.398 4.867 8.564 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.503 3.383 8.158 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.282 3.390 8.113 1.00 0.48 H new ATOM 321 N ARG C 26 1.893 -0.053 5.616 1.00 0.31 N ATOM 322 CA ARG C 26 1.770 -1.385 5.043 1.00 0.33 C ATOM 323 C ARG C 26 0.322 -1.837 5.037 1.00 0.29 C ATOM 324 O ARG C 26 -0.425 -1.555 5.971 1.00 0.35 O ATOM 325 CB ARG C 26 2.615 -2.379 5.843 1.00 0.42 C ATOM 326 CG ARG C 26 4.094 -2.034 5.880 1.00 0.98 C ATOM 327 CD ARG C 26 4.686 -1.951 4.483 1.00 0.95 C ATOM 328 NE ARG C 26 4.551 -3.211 3.751 1.00 1.64 N ATOM 329 CZ ARG C 26 5.568 -3.846 3.169 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.805 -3.382 3.301 1.00 2.24 N ATOM 331 NH2 ARG C 26 5.353 -4.966 2.490 1.00 3.18 N ATOM 0 H ARG C 26 1.599 0.017 6.590 1.00 0.31 H new ATOM 0 HA ARG C 26 2.128 -1.349 4.014 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.236 -2.425 6.864 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.494 -3.373 5.413 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.233 -1.082 6.391 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.629 -2.787 6.458 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.191 -1.155 3.927 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.740 -1.684 4.552 1.00 0.95 H new ATOM 0 HE ARG C 26 3.623 -3.628 3.682 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.978 -2.539 3.848 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.583 -3.869 2.855 1.00 2.24 H new ATOM 0 HH21 ARG C 26 4.408 -5.342 2.413 1.00 3.18 H new ATOM 0 HH22 ARG C 26 6.133 -5.450 2.045 1.00 3.18 H new ATOM 345 N CYS C 27 -0.073 -2.542 3.987 1.00 0.29 N ATOM 346 CA CYS C 27 -1.426 -3.053 3.900 1.00 0.24 C ATOM 347 C CYS C 27 -1.595 -4.217 4.872 1.00 0.24 C ATOM 348 O CYS C 27 -0.738 -5.097 4.953 1.00 0.30 O ATOM 349 CB CYS C 27 -1.764 -3.489 2.465 1.00 0.29 C ATOM 350 SG CYS C 27 -3.542 -3.494 2.128 1.00 0.37 S ATOM 0 H CYS C 27 0.522 -2.770 3.190 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.119 -2.256 4.171 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.268 -2.820 1.762 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.364 -4.488 2.291 1.00 0.29 H new ATOM 355 N THR C 28 -2.679 -4.199 5.632 1.00 0.25 N ATOM 356 CA THR C 28 -2.950 -5.246 6.604 1.00 0.31 C ATOM 357 C THR C 28 -3.642 -6.439 5.955 1.00 0.33 C ATOM 358 O THR C 28 -3.701 -7.525 6.529 1.00 0.44 O ATOM 359 CB THR C 28 -3.826 -4.715 7.753 1.00 0.39 C ATOM 360 OG1 THR C 28 -4.985 -4.062 7.216 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.046 -3.744 8.627 1.00 0.72 C ATOM 0 H THR C 28 -3.388 -3.467 5.594 1.00 0.25 H new ATOM 0 HA THR C 28 -1.989 -5.570 7.003 1.00 0.31 H new ATOM 0 HB THR C 28 -4.135 -5.559 8.369 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.549 -4.720 6.759 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.687 -3.383 9.431 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.181 -4.252 9.053 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.711 -2.900 8.024 1.00 0.72 H new ATOM 369 N HIS C 29 -4.168 -6.233 4.753 1.00 0.31 N ATOM 370 CA HIS C 29 -4.892 -7.288 4.052 1.00 0.36 C ATOM 371 C HIS C 29 -4.027 -7.942 2.981 1.00 0.34 C ATOM 372 O HIS C 29 -4.303 -9.059 2.546 1.00 0.40 O ATOM 373 CB HIS C 29 -6.172 -6.738 3.417 1.00 0.41 C ATOM 374 CG HIS C 29 -7.255 -6.403 4.399 1.00 0.68 C ATOM 375 ND1 HIS C 29 -7.274 -5.541 5.443 1.00 0.91 N flip ATOM 376 CD2 HIS C 29 -8.512 -6.962 4.349 1.00 1.16 C flip ATOM 377 CE1 HIS C 29 -8.529 -5.595 5.994 1.00 1.23 C flip ATOM 378 NE2 HIS C 29 -9.256 -6.459 5.315 1.00 1.43 N flip ATOM 0 H HIS C 29 -4.108 -5.350 4.245 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.156 -8.045 4.790 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.925 -5.842 2.847 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.555 -7.471 2.707 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -8.839 -7.699 3.630 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -8.866 -5.023 6.846 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -10.229 -6.698 5.504 1.00 1.43 H new ATOM 387 N CYS C 30 -2.987 -7.242 2.548 1.00 0.29 N ATOM 388 CA CYS C 30 -2.087 -7.776 1.539 1.00 0.33 C ATOM 389 C CYS C 30 -0.697 -7.186 1.734 1.00 0.31 C ATOM 390 O CYS C 30 -0.418 -6.583 2.767 1.00 0.31 O ATOM 391 CB CYS C 30 -2.611 -7.472 0.129 1.00 0.42 C ATOM 392 SG CYS C 30 -2.241 -5.809 -0.468 1.00 0.79 S ATOM 0 H CYS C 30 -2.748 -6.307 2.879 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.033 -8.859 1.649 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.186 -8.196 -0.566 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.691 -7.616 0.118 1.00 0.42 H new ATOM 397 N ALA C 31 0.162 -7.354 0.746 1.00 0.34 N ATOM 398 CA ALA C 31 1.509 -6.824 0.809 1.00 0.37 C ATOM 399 C ALA C 31 1.635 -5.591 -0.074 1.00 0.36 C ATOM 400 O ALA C 31 1.502 -5.675 -1.297 1.00 0.42 O ATOM 401 CB ALA C 31 2.517 -7.884 0.395 1.00 0.47 C ATOM 0 H ALA C 31 -0.052 -7.857 -0.115 1.00 0.34 H new ATOM 0 HA ALA C 31 1.720 -6.534 1.838 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.524 -7.469 0.448 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.441 -8.740 1.066 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.310 -8.204 -0.626 1.00 0.47 H new ATOM 407 N ALA C 32 1.880 -4.450 0.552 1.00 0.32 N ATOM 408 CA ALA C 32 2.032 -3.194 -0.165 1.00 0.35 C ATOM 409 C ALA C 32 2.707 -2.154 0.714 1.00 0.33 C ATOM 410 O ALA C 32 2.294 -1.930 1.852 1.00 0.40 O ATOM 411 CB ALA C 32 0.680 -2.678 -0.641 1.00 0.37 C ATOM 0 H ALA C 32 1.978 -4.369 1.564 1.00 0.32 H new ATOM 0 HA ALA C 32 2.661 -3.377 -1.036 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.817 -1.738 -1.175 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.225 -3.411 -1.307 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.029 -2.516 0.218 1.00 0.37 H new ATOM 417 N ALA C 33 3.756 -1.548 0.187 1.00 0.38 N ATOM 418 CA ALA C 33 4.436 -0.455 0.858 1.00 0.38 C ATOM 419 C ALA C 33 4.001 0.863 0.237 1.00 0.37 C ATOM 420 O ALA C 33 4.313 1.148 -0.919 1.00 0.42 O ATOM 421 CB ALA C 33 5.943 -0.633 0.756 1.00 0.45 C ATOM 0 H ALA C 33 4.159 -1.799 -0.716 1.00 0.38 H new ATOM 0 HA ALA C 33 4.170 -0.451 1.915 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.442 0.193 1.263 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.231 -1.574 1.225 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.238 -0.646 -0.293 1.00 0.45 H new ATOM 427 N PHE C 34 3.273 1.660 0.999 1.00 0.34 N ATOM 428 CA PHE C 34 2.709 2.898 0.488 1.00 0.36 C ATOM 429 C PHE C 34 2.533 3.898 1.620 1.00 0.32 C ATOM 430 O PHE C 34 2.948 3.646 2.740 1.00 0.36 O ATOM 431 CB PHE C 34 1.358 2.616 -0.184 1.00 0.45 C ATOM 432 CG PHE C 34 0.311 2.051 0.743 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.306 0.702 1.065 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.659 2.870 1.297 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.648 0.183 1.917 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.614 2.355 2.151 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.628 1.012 2.442 1.00 0.61 C ATOM 0 H PHE C 34 3.058 1.471 1.978 1.00 0.34 H new ATOM 0 HA PHE C 34 3.390 3.322 -0.250 1.00 0.36 H new ATOM 0 HB2 PHE C 34 0.981 3.542 -0.618 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.513 1.918 -1.007 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.057 0.050 0.644 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.668 3.923 1.058 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.631 -0.866 2.174 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.352 3.009 2.591 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.400 0.603 3.078 1.00 0.61 H new ATOM 447 N HIS C 35 1.935 5.038 1.324 1.00 0.32 N ATOM 448 CA HIS C 35 1.611 6.014 2.353 1.00 0.32 C ATOM 449 C HIS C 35 0.156 6.412 2.198 1.00 0.33 C ATOM 450 O HIS C 35 -0.437 6.178 1.141 1.00 0.36 O ATOM 451 CB HIS C 35 2.493 7.270 2.273 1.00 0.33 C ATOM 452 CG HIS C 35 3.963 7.005 2.172 1.00 0.32 C ATOM 453 ND1 HIS C 35 4.684 7.396 1.076 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.803 6.425 3.064 1.00 0.42 C ATOM 455 CE1 HIS C 35 5.937 7.053 1.309 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.063 6.458 2.509 1.00 0.42 N ATOM 0 H HIS C 35 1.663 5.312 0.380 1.00 0.32 H new ATOM 0 HA HIS C 35 1.795 5.553 3.324 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.185 7.858 1.408 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.309 7.882 3.156 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.535 6.015 4.027 1.00 0.42 H new ATOM 0 HE1 HIS C 35 6.755 7.227 0.625 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.923 6.101 2.926 1.00 0.42 H new ATOM 464 N TRP C 36 -0.425 6.979 3.235 1.00 0.33 N ATOM 465 CA TRP C 36 -1.820 7.389 3.186 1.00 0.34 C ATOM 466 C TRP C 36 -2.068 8.385 2.046 1.00 0.28 C ATOM 467 O TRP C 36 -2.915 8.148 1.188 1.00 0.37 O ATOM 468 CB TRP C 36 -2.238 7.998 4.528 1.00 0.47 C ATOM 469 CG TRP C 36 -3.721 8.138 4.675 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.431 9.296 4.796 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.676 7.075 4.713 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.772 9.016 4.909 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.946 7.659 4.859 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.580 5.683 4.635 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.109 6.898 4.929 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.735 4.930 4.706 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.986 5.538 4.851 1.00 0.68 C ATOM 0 H TRP C 36 0.043 7.168 4.122 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.427 6.504 2.993 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.856 7.375 5.337 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.774 8.979 4.635 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -4.003 10.287 4.802 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.516 9.706 5.013 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.619 5.204 4.521 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.076 7.366 5.041 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.671 3.853 4.649 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.872 4.922 4.902 1.00 0.68 H new ATOM 488 N ARG C 37 -1.281 9.463 2.017 1.00 0.35 N ATOM 489 CA ARG C 37 -1.495 10.571 1.072 1.00 0.44 C ATOM 490 C ARG C 37 -1.500 10.119 -0.390 1.00 0.41 C ATOM 491 O ARG C 37 -2.353 10.538 -1.174 1.00 0.51 O ATOM 492 CB ARG C 37 -0.414 11.638 1.234 1.00 0.61 C ATOM 493 CG ARG C 37 -0.370 12.296 2.600 1.00 0.70 C ATOM 494 CD ARG C 37 0.650 13.424 2.612 1.00 1.05 C ATOM 495 NE ARG C 37 0.753 14.080 3.914 1.00 1.72 N ATOM 496 CZ ARG C 37 1.768 14.872 4.263 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.744 15.126 3.398 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.801 15.419 5.473 1.00 3.33 N ATOM 0 H ARG C 37 -0.484 9.596 2.640 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.478 10.976 1.312 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.557 11.185 1.033 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.568 12.409 0.479 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.356 12.686 2.855 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.113 11.557 3.359 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.626 13.028 2.331 1.00 1.05 H new ATOM 0 HD3 ARG C 37 0.377 14.163 1.859 1.00 1.05 H new ATOM 0 HE ARG C 37 0.008 13.924 4.593 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.718 14.715 2.465 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.519 15.732 3.667 1.00 2.37 H new ATOM 0 HH21 ARG C 37 1.049 15.234 6.137 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.578 16.024 5.738 1.00 3.33 H new ATOM 512 N CYS C 38 -0.541 9.281 -0.755 1.00 0.37 N ATOM 513 CA CYS C 38 -0.352 8.876 -2.145 1.00 0.36 C ATOM 514 C CYS C 38 -1.521 8.038 -2.666 1.00 0.36 C ATOM 515 O CYS C 38 -1.726 7.934 -3.874 1.00 0.42 O ATOM 516 CB CYS C 38 0.962 8.109 -2.273 1.00 0.34 C ATOM 517 SG CYS C 38 1.610 7.557 -0.684 1.00 0.54 S ATOM 0 H CYS C 38 0.124 8.864 -0.104 1.00 0.37 H new ATOM 0 HA CYS C 38 -0.314 9.776 -2.759 1.00 0.36 H new ATOM 0 HB2 CYS C 38 0.810 7.244 -2.918 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.702 8.744 -2.760 1.00 0.34 H new ATOM 522 N HIS C 39 -2.277 7.429 -1.763 1.00 0.35 N ATOM 523 CA HIS C 39 -3.414 6.608 -2.165 1.00 0.39 C ATOM 524 C HIS C 39 -4.741 7.272 -1.816 1.00 0.46 C ATOM 525 O HIS C 39 -5.713 7.158 -2.560 1.00 0.61 O ATOM 526 CB HIS C 39 -3.347 5.224 -1.515 1.00 0.43 C ATOM 527 CG HIS C 39 -2.379 4.287 -2.169 1.00 0.44 C ATOM 528 ND1 HIS C 39 -1.031 4.211 -2.094 1.00 0.55 N flip ATOM 529 CD2 HIS C 39 -2.775 3.248 -2.982 1.00 0.53 C flip ATOM 530 CE1 HIS C 39 -0.643 3.132 -2.849 1.00 0.59 C flip ATOM 531 NE2 HIS C 39 -1.711 2.567 -3.372 1.00 0.56 N flip ATOM 0 H HIS C 39 -2.127 7.486 -0.756 1.00 0.35 H new ATOM 0 HA HIS C 39 -3.359 6.498 -3.248 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -3.072 5.340 -0.467 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.340 4.776 -1.536 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -3.795 3.025 -3.258 1.00 0.53 H new ATOM 0 HE1 HIS C 39 0.375 2.800 -2.991 1.00 0.59 H new ATOM 0 HE2 HIS C 39 -1.717 1.744 -3.975 1.00 0.56 H new ATOM 540 N PHE C 40 -4.786 7.955 -0.685 1.00 0.41 N ATOM 541 CA PHE C 40 -6.026 8.537 -0.199 1.00 0.49 C ATOM 542 C PHE C 40 -5.856 10.024 0.080 1.00 0.54 C ATOM 543 O PHE C 40 -4.828 10.453 0.603 1.00 0.72 O ATOM 544 CB PHE C 40 -6.478 7.819 1.076 1.00 0.51 C ATOM 545 CG PHE C 40 -6.697 6.344 0.890 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.904 5.866 0.406 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.694 5.439 1.190 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.106 4.510 0.230 1.00 0.80 C ATOM 549 CE2 PHE C 40 -5.890 4.083 1.014 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.097 3.619 0.533 1.00 0.77 C ATOM 0 H PHE C 40 -3.978 8.120 -0.085 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.785 8.415 -0.972 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.730 7.972 1.854 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.403 8.273 1.430 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.695 6.560 0.164 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -4.747 5.797 1.566 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.052 4.148 -0.144 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -5.099 3.387 1.253 1.00 0.66 H new ATOM 0 HZ PHE C 40 -7.252 2.559 0.394 1.00 0.77 H new ATOM 560 N PRO C 41 -6.864 10.830 -0.286 1.00 0.89 N ATOM 561 CA PRO C 41 -6.862 12.267 -0.016 1.00 1.04 C ATOM 562 C PRO C 41 -6.930 12.558 1.478 1.00 1.30 C ATOM 563 O PRO C 41 -7.413 11.742 2.267 1.00 1.93 O ATOM 564 CB PRO C 41 -8.128 12.767 -0.718 1.00 1.81 C ATOM 565 CG PRO C 41 -9.005 11.570 -0.834 1.00 2.12 C ATOM 566 CD PRO C 41 -8.078 10.402 -0.999 1.00 1.43 C ATOM 0 HA PRO C 41 -5.952 12.752 -0.368 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -8.612 13.556 -0.143 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -7.897 13.183 -1.699 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -9.628 11.453 0.053 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -9.678 11.659 -1.687 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -8.497 9.492 -0.569 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.875 10.195 -2.050 1.00 1.43 H new ATOM 574 N ALA C 42 -6.457 13.743 1.843 1.00 1.64 N ATOM 575 CA ALA C 42 -6.315 14.145 3.242 1.00 2.34 C ATOM 576 C ALA C 42 -7.652 14.205 3.973 1.00 1.92 C ATOM 577 O ALA C 42 -7.691 14.253 5.202 1.00 2.41 O ATOM 578 CB ALA C 42 -5.610 15.490 3.328 1.00 3.30 C ATOM 0 H ALA C 42 -6.159 14.456 1.177 1.00 1.64 H new ATOM 0 HA ALA C 42 -5.715 13.382 3.737 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -5.509 15.781 4.373 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -4.621 15.412 2.875 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -6.194 16.242 2.797 1.00 3.30 H new ATOM 584 N GLY C 43 -8.744 14.207 3.218 1.00 1.37 N ATOM 585 CA GLY C 43 -10.065 14.192 3.817 1.00 1.46 C ATOM 586 C GLY C 43 -10.413 12.831 4.390 1.00 1.21 C ATOM 587 O GLY C 43 -11.340 12.699 5.189 1.00 1.41 O ATOM 0 H GLY C 43 -8.738 14.219 2.198 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -10.113 14.941 4.607 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -10.806 14.470 3.068 1.00 1.46 H new ATOM 591 N THR C 44 -9.657 11.820 3.989 1.00 0.90 N ATOM 592 CA THR C 44 -9.863 10.467 4.474 1.00 0.76 C ATOM 593 C THR C 44 -9.126 10.274 5.796 1.00 0.65 C ATOM 594 O THR C 44 -7.977 10.696 5.934 1.00 0.73 O ATOM 595 CB THR C 44 -9.341 9.439 3.453 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.525 9.942 2.123 1.00 1.03 O ATOM 597 CG2 THR C 44 -10.069 8.110 3.597 1.00 0.99 C ATOM 0 H THR C 44 -8.890 11.914 3.324 1.00 0.90 H new ATOM 0 HA THR C 44 -10.932 10.314 4.619 1.00 0.76 H new ATOM 0 HB THR C 44 -8.280 9.276 3.644 1.00 0.83 H new ATOM 0 HG1 THR C 44 -8.806 10.573 1.910 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.682 7.402 2.865 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.912 7.716 4.601 1.00 0.99 H new ATOM 0 HG23 THR C 44 -11.136 8.259 3.429 1.00 0.99 H new ATOM 605 N SER C 45 -9.775 9.642 6.758 1.00 0.67 N ATOM 606 CA SER C 45 -9.176 9.437 8.066 1.00 0.69 C ATOM 607 C SER C 45 -8.377 8.141 8.091 1.00 0.61 C ATOM 608 O SER C 45 -8.892 7.076 7.745 1.00 0.66 O ATOM 609 CB SER C 45 -10.267 9.420 9.137 1.00 0.91 C ATOM 610 OG SER C 45 -11.387 8.665 8.704 1.00 1.60 O ATOM 0 H SER C 45 -10.716 9.262 6.659 1.00 0.67 H new ATOM 0 HA SER C 45 -8.491 10.259 8.275 1.00 0.69 H new ATOM 0 HB2 SER C 45 -9.871 8.995 10.059 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.576 10.440 9.364 1.00 0.91 H new ATOM 0 HG SER C 45 -11.079 7.842 8.271 1.00 1.60 H new ATOM 616 N ARG C 46 -7.116 8.241 8.490 1.00 0.66 N ATOM 617 CA ARG C 46 -6.216 7.099 8.486 1.00 0.70 C ATOM 618 C ARG C 46 -6.467 6.198 9.692 1.00 0.82 C ATOM 619 O ARG C 46 -6.394 6.648 10.837 1.00 0.97 O ATOM 620 CB ARG C 46 -4.759 7.572 8.489 1.00 0.86 C ATOM 621 CG ARG C 46 -3.748 6.438 8.415 1.00 1.10 C ATOM 622 CD ARG C 46 -2.319 6.944 8.537 1.00 1.09 C ATOM 623 NE ARG C 46 -2.040 7.500 9.862 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.835 7.489 10.436 1.00 1.76 C ATOM 625 NH1 ARG C 46 0.208 6.964 9.804 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.670 8.011 11.644 1.00 2.68 N ATOM 0 H ARG C 46 -6.693 9.108 8.822 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.407 6.525 7.580 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.602 8.242 7.644 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.576 8.151 9.394 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -3.948 5.720 9.211 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -3.866 5.907 7.470 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -1.627 6.126 8.335 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.140 7.707 7.780 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.813 7.921 10.378 1.00 1.43 H new ATOM 0 HH11 ARG C 46 0.092 6.565 8.872 1.00 1.65 H new ATOM 0 HH12 ARG C 46 1.125 6.960 10.250 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -1.464 8.421 12.135 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.251 8.002 12.082 1.00 2.68 H new ATOM 640 N PRO C 47 -6.776 4.918 9.446 1.00 0.82 N ATOM 641 CA PRO C 47 -6.949 3.933 10.514 1.00 1.01 C ATOM 642 C PRO C 47 -5.632 3.649 11.234 1.00 1.13 C ATOM 643 O PRO C 47 -4.570 3.596 10.609 1.00 1.14 O ATOM 644 CB PRO C 47 -7.442 2.683 9.777 1.00 1.02 C ATOM 645 CG PRO C 47 -6.983 2.857 8.370 1.00 0.83 C ATOM 646 CD PRO C 47 -6.987 4.335 8.111 1.00 0.70 C ATOM 0 HA PRO C 47 -7.637 4.276 11.287 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -7.028 1.776 10.218 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -8.527 2.596 9.830 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -5.986 2.440 8.231 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -7.645 2.338 7.677 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.197 4.623 7.418 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -7.930 4.663 7.674 1.00 0.70 H new ATOM 654 N GLY C 48 -5.706 3.478 12.546 1.00 1.31 N ATOM 655 CA GLY C 48 -4.510 3.265 13.336 1.00 1.49 C ATOM 656 C GLY C 48 -4.005 1.839 13.258 1.00 1.61 C ATOM 657 O GLY C 48 -2.809 1.589 13.400 1.00 1.90 O ATOM 0 H GLY C 48 -6.576 3.483 13.079 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -3.728 3.942 12.994 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -4.717 3.517 14.376 1.00 1.49 H new ATOM 661 N THR C 49 -4.916 0.907 13.032 1.00 1.53 N ATOM 662 CA THR C 49 -4.578 -0.505 12.959 1.00 1.70 C ATOM 663 C THR C 49 -5.379 -1.199 11.862 1.00 1.25 C ATOM 664 O THR C 49 -6.161 -2.115 12.127 1.00 1.89 O ATOM 665 CB THR C 49 -4.839 -1.207 14.307 1.00 2.25 C ATOM 666 OG1 THR C 49 -6.128 -0.832 14.815 1.00 2.72 O ATOM 667 CG2 THR C 49 -3.764 -0.856 15.322 1.00 2.75 C ATOM 0 H THR C 49 -5.907 1.106 12.894 1.00 1.53 H new ATOM 0 HA THR C 49 -3.516 -0.575 12.724 1.00 1.70 H new ATOM 0 HB THR C 49 -4.815 -2.284 14.139 1.00 2.25 H new ATOM 0 HG1 THR C 49 -6.822 -1.100 14.177 1.00 2.72 H new ATOM 0 HG21 THR C 49 -3.973 -1.364 16.263 1.00 2.75 H new ATOM 0 HG22 THR C 49 -2.791 -1.173 14.946 1.00 2.75 H new ATOM 0 HG23 THR C 49 -3.756 0.222 15.486 1.00 2.75 H new ATOM 675 N GLY C 50 -5.190 -0.757 10.630 1.00 0.82 N ATOM 676 CA GLY C 50 -5.934 -1.321 9.525 1.00 0.74 C ATOM 677 C GLY C 50 -5.660 -0.606 8.224 1.00 0.57 C ATOM 678 O GLY C 50 -6.587 -0.268 7.490 1.00 0.60 O ATOM 0 H GLY C 50 -4.535 -0.018 10.375 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.678 -2.375 9.418 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.000 -1.273 9.746 1.00 0.74 H new ATOM 682 N LEU C 51 -4.387 -0.364 7.946 1.00 0.50 N ATOM 683 CA LEU C 51 -3.991 0.287 6.707 1.00 0.41 C ATOM 684 C LEU C 51 -4.312 -0.599 5.512 1.00 0.32 C ATOM 685 O LEU C 51 -3.883 -1.750 5.436 1.00 0.33 O ATOM 686 CB LEU C 51 -2.500 0.631 6.728 1.00 0.50 C ATOM 687 CG LEU C 51 -2.174 2.120 6.857 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.684 2.883 5.646 1.00 0.87 C ATOM 689 CD2 LEU C 51 -2.763 2.695 8.135 1.00 0.86 C ATOM 0 H LEU C 51 -3.612 -0.609 8.562 1.00 0.50 H new ATOM 0 HA LEU C 51 -4.557 1.214 6.615 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.033 0.101 7.558 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.044 0.254 5.812 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.090 2.228 6.904 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.444 3.941 5.755 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.210 2.494 4.745 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.765 2.763 5.569 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.518 3.755 8.204 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -3.846 2.573 8.123 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -2.348 2.170 8.995 1.00 0.86 H new ATOM 701 N ARG C 52 -5.081 -0.058 4.587 1.00 0.32 N ATOM 702 CA ARG C 52 -5.524 -0.810 3.431 1.00 0.33 C ATOM 703 C ARG C 52 -5.155 -0.079 2.155 1.00 0.32 C ATOM 704 O ARG C 52 -5.358 1.129 2.043 1.00 0.42 O ATOM 705 CB ARG C 52 -7.038 -1.012 3.488 1.00 0.48 C ATOM 706 CG ARG C 52 -7.511 -1.753 4.726 1.00 0.66 C ATOM 707 CD ARG C 52 -9.022 -1.700 4.857 1.00 0.79 C ATOM 708 NE ARG C 52 -9.515 -0.326 4.938 1.00 1.33 N ATOM 709 CZ ARG C 52 -10.801 0.000 5.042 1.00 1.77 C ATOM 710 NH1 ARG C 52 -11.731 -0.947 5.068 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.157 1.274 5.115 1.00 2.65 N ATOM 0 H ARG C 52 -5.413 0.906 4.615 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.031 -1.782 3.438 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.527 -0.038 3.450 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.355 -1.563 2.603 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.184 -2.792 4.678 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.051 -1.315 5.612 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.478 -2.199 4.002 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -9.329 -2.249 5.748 1.00 0.79 H new ATOM 0 HE ARG C 52 -8.831 0.430 4.913 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.461 -1.929 5.008 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -12.716 -0.693 5.148 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -10.446 2.004 5.091 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.143 1.524 5.195 1.00 2.65 H new ATOM 725 N CYS C 53 -4.593 -0.811 1.206 1.00 0.33 N ATOM 726 CA CYS C 53 -4.290 -0.257 -0.101 1.00 0.41 C ATOM 727 C CYS C 53 -5.584 -0.075 -0.890 1.00 0.45 C ATOM 728 O CYS C 53 -6.651 -0.444 -0.404 1.00 0.47 O ATOM 729 CB CYS C 53 -3.334 -1.174 -0.860 1.00 0.47 C ATOM 730 SG CYS C 53 -4.118 -2.673 -1.489 1.00 0.49 S ATOM 0 H CYS C 53 -4.338 -1.792 1.318 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.807 0.712 0.027 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.901 -0.623 -1.695 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.512 -1.453 -0.201 1.00 0.47 H new ATOM 735 N ARG C 54 -5.493 0.442 -2.109 1.00 0.58 N ATOM 736 CA ARG C 54 -6.687 0.806 -2.875 1.00 0.68 C ATOM 737 C ARG C 54 -7.624 -0.390 -3.092 1.00 0.64 C ATOM 738 O ARG C 54 -8.845 -0.245 -3.038 1.00 0.68 O ATOM 739 CB ARG C 54 -6.288 1.452 -4.212 1.00 0.87 C ATOM 740 CG ARG C 54 -5.485 0.556 -5.148 1.00 1.28 C ATOM 741 CD ARG C 54 -6.378 -0.147 -6.162 1.00 1.82 C ATOM 742 NE ARG C 54 -7.103 0.803 -7.003 1.00 2.43 N ATOM 743 CZ ARG C 54 -7.961 0.450 -7.959 1.00 3.20 C ATOM 744 NH1 ARG C 54 -8.212 -0.834 -8.192 1.00 3.47 N ATOM 745 NH2 ARG C 54 -8.566 1.385 -8.682 1.00 4.09 N ATOM 0 H ARG C 54 -4.611 0.620 -2.590 1.00 0.58 H new ATOM 0 HA ARG C 54 -7.245 1.536 -2.289 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -7.193 1.772 -4.728 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -5.705 2.350 -4.005 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -4.740 1.154 -5.673 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -4.943 -0.188 -4.563 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -5.770 -0.798 -6.791 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -7.090 -0.784 -5.638 1.00 1.82 H new ATOM 0 HE ARG C 54 -6.942 1.798 -6.848 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -7.747 -1.553 -7.638 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -8.870 -1.100 -8.925 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -8.373 2.371 -8.505 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -9.223 1.117 -9.415 1.00 4.09 H new ATOM 759 N SER C 55 -7.056 -1.566 -3.323 1.00 0.62 N ATOM 760 CA SER C 55 -7.856 -2.760 -3.555 1.00 0.65 C ATOM 761 C SER C 55 -8.561 -3.219 -2.276 1.00 0.60 C ATOM 762 O SER C 55 -9.774 -3.431 -2.265 1.00 0.68 O ATOM 763 CB SER C 55 -6.971 -3.878 -4.108 1.00 0.72 C ATOM 764 OG SER C 55 -6.281 -3.448 -5.272 1.00 1.54 O ATOM 0 H SER C 55 -6.048 -1.718 -3.355 1.00 0.62 H new ATOM 0 HA SER C 55 -8.627 -2.517 -4.286 1.00 0.65 H new ATOM 0 HB2 SER C 55 -6.253 -4.189 -3.349 1.00 0.72 H new ATOM 0 HB3 SER C 55 -7.583 -4.749 -4.344 1.00 0.72 H new ATOM 0 HG SER C 55 -5.720 -4.178 -5.608 1.00 1.54 H new ATOM 770 N CYS C 56 -7.793 -3.365 -1.201 1.00 0.52 N ATOM 771 CA CYS C 56 -8.315 -3.903 0.055 1.00 0.54 C ATOM 772 C CYS C 56 -9.214 -2.908 0.799 1.00 0.61 C ATOM 773 O CYS C 56 -9.973 -3.303 1.685 1.00 0.72 O ATOM 774 CB CYS C 56 -7.165 -4.325 0.970 1.00 0.50 C ATOM 775 SG CYS C 56 -5.981 -5.464 0.214 1.00 0.65 S ATOM 0 H CYS C 56 -6.804 -3.118 -1.172 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.925 -4.767 -0.207 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.632 -3.432 1.297 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.581 -4.793 1.862 1.00 0.50 H new ATOM 780 N SER C 57 -9.123 -1.628 0.456 1.00 0.62 N ATOM 781 CA SER C 57 -9.858 -0.597 1.182 1.00 0.74 C ATOM 782 C SER C 57 -11.333 -0.592 0.801 1.00 0.89 C ATOM 783 O SER C 57 -12.165 0.004 1.490 1.00 1.13 O ATOM 784 CB SER C 57 -9.247 0.776 0.911 1.00 0.78 C ATOM 785 OG SER C 57 -9.222 1.057 -0.478 1.00 1.25 O ATOM 0 H SER C 57 -8.552 -1.280 -0.314 1.00 0.62 H new ATOM 0 HA SER C 57 -9.784 -0.822 2.246 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.822 1.543 1.430 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.234 0.812 1.311 1.00 0.78 H new ATOM 0 HG SER C 57 -8.790 1.923 -0.629 1.00 1.25 H new ATOM 791 N GLY C 58 -11.658 -1.268 -0.286 1.00 0.86 N ATOM 792 CA GLY C 58 -13.023 -1.295 -0.742 1.00 1.06 C ATOM 793 C GLY C 58 -13.383 -2.598 -1.407 1.00 1.50 C ATOM 794 O GLY C 58 -12.616 -3.562 -1.368 1.00 2.19 O ATOM 0 H GLY C 58 -11.000 -1.797 -0.859 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -13.689 -1.127 0.104 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.185 -0.476 -1.443 1.00 1.06 H new ATOM 798 N ASP C 59 -14.548 -2.625 -2.024 1.00 2.14 N ATOM 799 CA ASP C 59 -15.022 -3.800 -2.739 1.00 3.08 C ATOM 800 C ASP C 59 -14.569 -3.739 -4.194 1.00 3.78 C ATOM 801 O ASP C 59 -15.325 -4.052 -5.113 1.00 4.32 O ATOM 802 CB ASP C 59 -16.552 -3.890 -2.648 1.00 3.95 C ATOM 803 CG ASP C 59 -17.256 -2.695 -3.269 1.00 4.66 C ATOM 804 OD1 ASP C 59 -17.054 -1.558 -2.785 1.00 5.12 O ATOM 805 OD2 ASP C 59 -18.018 -2.884 -4.240 1.00 5.15 O ATOM 0 H ASP C 59 -15.194 -1.836 -2.046 1.00 2.14 H new ATOM 0 HA ASP C 59 -14.598 -4.694 -2.282 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -16.887 -4.800 -3.145 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -16.844 -3.973 -1.601 1.00 3.95 H new ATOM 810 N VAL C 60 -13.315 -3.360 -4.392 1.00 4.28 N ATOM 811 CA VAL C 60 -12.780 -3.164 -5.728 1.00 5.35 C ATOM 812 C VAL C 60 -12.198 -4.463 -6.271 1.00 6.12 C ATOM 813 O VAL C 60 -11.041 -4.798 -6.014 1.00 6.50 O ATOM 814 CB VAL C 60 -11.682 -2.077 -5.745 1.00 5.93 C ATOM 815 CG1 VAL C 60 -11.283 -1.737 -7.172 1.00 6.76 C ATOM 816 CG2 VAL C 60 -12.140 -0.829 -5.003 1.00 6.03 C ATOM 0 H VAL C 60 -12.648 -3.182 -3.641 1.00 4.28 H new ATOM 0 HA VAL C 60 -13.607 -2.839 -6.359 1.00 5.35 H new ATOM 0 HB VAL C 60 -10.807 -2.474 -5.231 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -10.509 -0.970 -7.160 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -10.901 -2.631 -7.666 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -12.153 -1.367 -7.715 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -11.349 -0.079 -5.029 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -13.035 -0.430 -5.480 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -12.364 -1.083 -3.967 1.00 6.03 H new ATOM 826 N THR C 61 -13.017 -5.203 -6.999 1.00 6.63 N ATOM 827 CA THR C 61 -12.579 -6.430 -7.635 1.00 7.54 C ATOM 828 C THR C 61 -12.764 -6.337 -9.148 1.00 8.48 C ATOM 829 O THR C 61 -13.891 -6.365 -9.648 1.00 8.83 O ATOM 830 CB THR C 61 -13.343 -7.652 -7.080 1.00 7.91 C ATOM 831 OG1 THR C 61 -14.746 -7.360 -6.981 1.00 7.75 O ATOM 832 CG2 THR C 61 -12.807 -8.053 -5.714 1.00 8.22 C ATOM 0 H THR C 61 -13.997 -4.971 -7.164 1.00 6.63 H new ATOM 0 HA THR C 61 -11.520 -6.564 -7.413 1.00 7.54 H new ATOM 0 HB THR C 61 -13.196 -8.483 -7.770 1.00 7.91 H new ATOM 0 HG1 THR C 61 -15.047 -6.917 -7.802 1.00 7.75 H new ATOM 0 HG21 THR C 61 -13.361 -8.916 -5.345 1.00 8.22 H new ATOM 0 HG22 THR C 61 -11.751 -8.309 -5.798 1.00 8.22 H new ATOM 0 HG23 THR C 61 -12.924 -7.222 -5.019 1.00 8.22 H new ATOM 840 N PRO C 62 -11.657 -6.201 -9.899 1.00 9.10 N ATOM 841 CA PRO C 62 -11.701 -6.033 -11.356 1.00 10.15 C ATOM 842 C PRO C 62 -12.355 -7.216 -12.064 1.00 10.94 C ATOM 843 O PRO C 62 -12.264 -8.358 -11.611 1.00 11.04 O ATOM 844 CB PRO C 62 -10.227 -5.912 -11.760 1.00 10.68 C ATOM 845 CG PRO C 62 -9.461 -6.490 -10.620 1.00 10.16 C ATOM 846 CD PRO C 62 -10.276 -6.208 -9.391 1.00 9.07 C ATOM 0 HA PRO C 62 -12.301 -5.168 -11.639 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -10.026 -6.454 -12.684 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -9.950 -4.872 -11.933 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -9.313 -7.562 -10.753 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -8.472 -6.038 -10.545 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -10.131 -6.972 -8.628 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -10.008 -5.253 -8.940 1.00 9.07 H new ATOM 854 N ALA C 63 -13.020 -6.932 -13.171 1.00 11.65 N ATOM 855 CA ALA C 63 -13.696 -7.960 -13.941 1.00 12.54 C ATOM 856 C ALA C 63 -12.846 -8.383 -15.131 1.00 13.45 C ATOM 857 O ALA C 63 -12.393 -7.541 -15.909 1.00 13.86 O ATOM 858 CB ALA C 63 -15.051 -7.460 -14.413 1.00 13.10 C ATOM 0 H ALA C 63 -13.106 -5.992 -13.558 1.00 11.65 H new ATOM 0 HA ALA C 63 -13.847 -8.828 -13.299 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -15.547 -8.241 -14.989 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -15.664 -7.201 -13.550 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -14.915 -6.578 -15.039 1.00 13.10 H new ATOM 864 N PRO C 64 -12.605 -9.691 -15.282 1.00 13.89 N ATOM 865 CA PRO C 64 -11.823 -10.220 -16.395 1.00 14.85 C ATOM 866 C PRO C 64 -12.600 -10.174 -17.707 1.00 15.87 C ATOM 867 O PRO C 64 -13.783 -10.515 -17.753 1.00 16.55 O ATOM 868 CB PRO C 64 -11.548 -11.665 -15.980 1.00 15.07 C ATOM 869 CG PRO C 64 -12.685 -12.026 -15.090 1.00 14.50 C ATOM 870 CD PRO C 64 -13.080 -10.759 -14.381 1.00 13.64 C ATOM 0 HA PRO C 64 -10.917 -9.641 -16.577 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -11.500 -12.324 -16.847 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -10.594 -11.753 -15.459 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -13.519 -12.426 -15.666 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -12.392 -12.796 -14.377 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -14.158 -10.705 -14.229 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -12.616 -10.689 -13.397 1.00 13.64 H new ATOM 878 N VAL C 65 -11.937 -9.739 -18.766 1.00 16.09 N ATOM 879 CA VAL C 65 -12.559 -9.684 -20.078 1.00 17.13 C ATOM 880 C VAL C 65 -12.336 -11.006 -20.797 1.00 17.88 C ATOM 881 O VAL C 65 -11.331 -11.196 -21.483 1.00 18.07 O ATOM 882 CB VAL C 65 -12.001 -8.525 -20.927 1.00 17.14 C ATOM 883 CG1 VAL C 65 -12.751 -8.408 -22.247 1.00 17.22 C ATOM 884 CG2 VAL C 65 -12.073 -7.218 -20.154 1.00 16.99 C ATOM 0 H VAL C 65 -10.969 -9.419 -18.743 1.00 16.09 H new ATOM 0 HA VAL C 65 -13.626 -9.508 -19.941 1.00 17.13 H new ATOM 0 HB VAL C 65 -10.956 -8.739 -21.150 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -12.339 -7.583 -22.828 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -12.645 -9.336 -22.809 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -13.807 -8.221 -22.050 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -11.675 -6.410 -20.768 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -13.111 -7.003 -19.899 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -11.485 -7.303 -19.240 1.00 16.99 H new ATOM 894 N GLU C 66 -13.263 -11.926 -20.603 1.00 18.42 N ATOM 895 CA GLU C 66 -13.149 -13.257 -21.167 1.00 19.24 C ATOM 896 C GLU C 66 -13.905 -13.338 -22.486 1.00 19.89 C ATOM 897 O GLU C 66 -13.276 -13.137 -23.544 1.00 20.26 O ATOM 898 CB GLU C 66 -13.687 -14.286 -20.170 1.00 19.51 C ATOM 899 CG GLU C 66 -13.033 -14.186 -18.800 1.00 19.47 C ATOM 900 CD GLU C 66 -13.688 -15.078 -17.769 1.00 19.59 C ATOM 901 OE1 GLU C 66 -13.288 -16.258 -17.658 1.00 19.53 O ATOM 902 OE2 GLU C 66 -14.598 -14.605 -17.054 1.00 19.84 O ATOM 903 OXT GLU C 66 -15.127 -13.584 -22.463 1.00 20.13 O ATOM 0 H GLU C 66 -14.109 -11.773 -20.055 1.00 18.42 H new ATOM 0 HA GLU C 66 -12.099 -13.475 -21.364 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -14.763 -14.152 -20.063 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -13.529 -15.288 -20.570 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -11.979 -14.451 -18.886 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -13.075 -13.152 -18.458 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 3.903 7.391 -0.773 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -3.962 -4.380 0.051 1.00 0.49 ZN