USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 398 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: C 7 ASN :FLIP amide:sc= 0 F(o=-0.52,f=0) USER MOD Single : C 1 GLY N :NH3+ -123:sc= 0.0927 (180deg=0) USER MOD Single : C 3 MET CE :methyl -160:sc= -0.114 (180deg=-0.691) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 27 SER OG : rot -78:sc= 0.656 USER MOD Single : C 31 HIS : no HD1:sc= -4.52! C(o=-4.5!,f=-5.6!) USER MOD Single : C 35 HIS :FLIP+bothHN:sc= -2.63! C(o=-3.9!,f=-2.6!) USER MOD Single : C 44 THR OG1 : rot -54:sc= 0.495 USER MOD Single : C 47 ASN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD Single : C 53 MET CE :methyl 138:sc= -0.0875 (180deg=-0.597) USER MOD Single : C 54 LYS NZ :NH3+ 172:sc=-0.000999 (180deg=-0.0841) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 17.881 -1.100 -14.570 1.00 9.72 N ATOM 2 CA GLY C 1 18.394 -1.594 -13.272 1.00 9.27 C ATOM 3 C GLY C 1 19.247 -0.562 -12.563 1.00 8.70 C ATOM 4 O GLY C 1 19.334 0.585 -13.007 1.00 8.65 O ATOM 0 H1 GLY C 1 16.842 -1.155 -14.577 1.00 9.72 H new ATOM 0 H2 GLY C 1 18.176 -0.112 -14.707 1.00 9.72 H new ATOM 0 H3 GLY C 1 18.264 -1.685 -15.340 1.00 9.72 H new ATOM 0 HA2 GLY C 1 17.555 -1.870 -12.633 1.00 9.27 H new ATOM 0 HA3 GLY C 1 18.981 -2.498 -13.436 1.00 9.27 H new ATOM 10 N ALA C 2 19.861 -0.974 -11.453 1.00 8.53 N ATOM 11 CA ALA C 2 20.741 -0.113 -10.658 1.00 8.31 C ATOM 12 C ALA C 2 19.997 1.101 -10.097 1.00 7.77 C ATOM 13 O ALA C 2 20.602 2.132 -9.806 1.00 7.87 O ATOM 14 CB ALA C 2 21.947 0.329 -11.481 1.00 9.32 C ATOM 0 H ALA C 2 19.762 -1.917 -11.078 1.00 8.53 H new ATOM 0 HA ALA C 2 21.092 -0.701 -9.810 1.00 8.31 H new ATOM 0 HB1 ALA C 2 22.588 0.967 -10.873 1.00 9.32 H new ATOM 0 HB2 ALA C 2 22.509 -0.548 -11.803 1.00 9.32 H new ATOM 0 HB3 ALA C 2 21.607 0.884 -12.356 1.00 9.32 H new ATOM 20 N MET C 3 18.686 0.972 -9.935 1.00 7.49 N ATOM 21 CA MET C 3 17.872 2.062 -9.408 1.00 7.30 C ATOM 22 C MET C 3 17.098 1.606 -8.179 1.00 6.70 C ATOM 23 O MET C 3 16.357 2.380 -7.570 1.00 6.89 O ATOM 24 CB MET C 3 16.894 2.571 -10.471 1.00 7.75 C ATOM 25 CG MET C 3 15.865 1.535 -10.901 1.00 7.94 C ATOM 26 SD MET C 3 14.667 2.182 -12.088 1.00 9.10 S ATOM 27 CE MET C 3 13.848 3.431 -11.103 1.00 9.26 C ATOM 0 H MET C 3 18.164 0.125 -10.160 1.00 7.49 H new ATOM 0 HA MET C 3 18.542 2.874 -9.126 1.00 7.30 H new ATOM 0 HB2 MET C 3 16.374 3.448 -10.084 1.00 7.75 H new ATOM 0 HB3 MET C 3 17.458 2.895 -11.346 1.00 7.75 H new ATOM 0 HG2 MET C 3 16.379 0.681 -11.341 1.00 7.94 H new ATOM 0 HG3 MET C 3 15.336 1.170 -10.021 1.00 7.94 H new ATOM 0 HE1 MET C 3 12.880 3.667 -11.546 1.00 9.26 H new ATOM 0 HE2 MET C 3 13.702 3.057 -10.090 1.00 9.26 H new ATOM 0 HE3 MET C 3 14.462 4.331 -11.072 1.00 9.26 H new ATOM 37 N GLY C 4 17.275 0.346 -7.820 1.00 6.28 N ATOM 38 CA GLY C 4 16.527 -0.219 -6.719 1.00 5.98 C ATOM 39 C GLY C 4 15.366 -1.049 -7.215 1.00 5.54 C ATOM 40 O GLY C 4 14.806 -0.770 -8.276 1.00 5.78 O ATOM 0 H GLY C 4 17.925 -0.297 -8.272 1.00 6.28 H new ATOM 0 HA2 GLY C 4 17.185 -0.838 -6.109 1.00 5.98 H new ATOM 0 HA3 GLY C 4 16.157 0.582 -6.078 1.00 5.98 H new ATOM 44 N MET C 5 15.001 -2.066 -6.457 1.00 5.20 N ATOM 45 CA MET C 5 13.914 -2.948 -6.848 1.00 5.05 C ATOM 46 C MET C 5 12.760 -2.845 -5.862 1.00 4.43 C ATOM 47 O MET C 5 12.947 -2.454 -4.709 1.00 4.40 O ATOM 48 CB MET C 5 14.404 -4.396 -6.935 1.00 5.60 C ATOM 49 CG MET C 5 15.001 -4.918 -5.639 1.00 5.93 C ATOM 50 SD MET C 5 15.469 -6.655 -5.740 1.00 6.97 S ATOM 51 CE MET C 5 16.206 -6.893 -4.126 1.00 7.52 C ATOM 0 H MET C 5 15.440 -2.303 -5.567 1.00 5.20 H new ATOM 0 HA MET C 5 13.560 -2.638 -7.831 1.00 5.05 H new ATOM 0 HB2 MET C 5 13.570 -5.036 -7.224 1.00 5.60 H new ATOM 0 HB3 MET C 5 15.151 -4.470 -7.725 1.00 5.60 H new ATOM 0 HG2 MET C 5 15.878 -4.324 -5.382 1.00 5.93 H new ATOM 0 HG3 MET C 5 14.280 -4.786 -4.832 1.00 5.93 H new ATOM 0 HE1 MET C 5 16.548 -7.924 -4.031 1.00 7.52 H new ATOM 0 HE2 MET C 5 17.053 -6.217 -4.010 1.00 7.52 H new ATOM 0 HE3 MET C 5 15.466 -6.683 -3.354 1.00 7.52 H new ATOM 61 N ARG C 6 11.565 -3.191 -6.317 1.00 4.24 N ATOM 62 CA ARG C 6 10.391 -3.181 -5.456 1.00 3.84 C ATOM 63 C ARG C 6 10.139 -4.571 -4.889 1.00 3.44 C ATOM 64 O ARG C 6 9.030 -5.103 -4.960 1.00 3.62 O ATOM 65 CB ARG C 6 9.162 -2.674 -6.214 1.00 4.42 C ATOM 66 CG ARG C 6 9.241 -1.205 -6.614 1.00 4.83 C ATOM 67 CD ARG C 6 9.211 -0.270 -5.406 1.00 5.12 C ATOM 68 NE ARG C 6 10.437 -0.332 -4.605 1.00 5.50 N ATOM 69 CZ ARG C 6 10.531 0.110 -3.348 1.00 6.05 C ATOM 70 NH1 ARG C 6 9.480 0.652 -2.746 1.00 6.23 N ATOM 71 NH2 ARG C 6 11.680 0.012 -2.693 1.00 6.70 N ATOM 0 H ARG C 6 11.382 -3.482 -7.277 1.00 4.24 H new ATOM 0 HA ARG C 6 10.579 -2.498 -4.628 1.00 3.84 H new ATOM 0 HB2 ARG C 6 9.027 -3.277 -7.112 1.00 4.42 H new ATOM 0 HB3 ARG C 6 8.278 -2.824 -5.594 1.00 4.42 H new ATOM 0 HG2 ARG C 6 10.157 -1.034 -7.180 1.00 4.83 H new ATOM 0 HG3 ARG C 6 8.408 -0.966 -7.276 1.00 4.83 H new ATOM 0 HD2 ARG C 6 9.059 0.753 -5.749 1.00 5.12 H new ATOM 0 HD3 ARG C 6 8.359 -0.525 -4.776 1.00 5.12 H new ATOM 0 HE ARG C 6 11.269 -0.737 -5.034 1.00 5.50 H new ATOM 0 HH11 ARG C 6 8.593 0.733 -3.243 1.00 6.23 H new ATOM 0 HH12 ARG C 6 9.559 0.987 -1.786 1.00 6.23 H new ATOM 0 HH21 ARG C 6 12.493 -0.401 -3.149 1.00 6.70 H new ATOM 0 HH22 ARG C 6 11.750 0.350 -1.733 1.00 6.70 H new ATOM 85 N ASN C 7 11.190 -5.154 -4.340 1.00 3.12 N ATOM 86 CA ASN C 7 11.105 -6.456 -3.695 1.00 2.89 C ATOM 87 C ASN C 7 11.145 -6.271 -2.188 1.00 2.41 C ATOM 88 O ASN C 7 12.169 -5.870 -1.630 1.00 2.30 O ATOM 89 CB ASN C 7 12.257 -7.360 -4.144 1.00 3.14 C ATOM 90 CG ASN C 7 12.235 -8.729 -3.480 1.00 3.69 C ATOM 91 OD1 ASN C 7 11.049 -9.291 -3.284 1.00 3.92 O flip ATOM 92 ND2 ASN C 7 13.285 -9.290 -3.168 1.00 4.47 N flip ATOM 0 H ASN C 7 12.123 -4.742 -4.328 1.00 3.12 H new ATOM 0 HA ASN C 7 10.168 -6.933 -3.982 1.00 2.89 H new ATOM 0 HB2 ASN C 7 12.211 -7.487 -5.226 1.00 3.14 H new ATOM 0 HB3 ASN C 7 13.204 -6.869 -3.920 1.00 3.14 H new ATOM 0 HD21 ASN C 7 14.179 -8.828 -3.334 1.00 4.47 H new ATOM 0 HD22 ASN C 7 13.261 -10.217 -2.744 1.00 4.47 H new ATOM 99 N LEU C 8 10.030 -6.545 -1.538 1.00 2.43 N ATOM 100 CA LEU C 8 9.916 -6.336 -0.105 1.00 2.22 C ATOM 101 C LEU C 8 9.995 -7.667 0.631 1.00 2.05 C ATOM 102 O LEU C 8 9.194 -8.567 0.386 1.00 2.28 O ATOM 103 CB LEU C 8 8.603 -5.620 0.240 1.00 2.67 C ATOM 104 CG LEU C 8 8.489 -4.149 -0.202 1.00 3.12 C ATOM 105 CD1 LEU C 8 9.735 -3.361 0.173 1.00 3.73 C ATOM 106 CD2 LEU C 8 8.211 -4.036 -1.693 1.00 3.28 C ATOM 0 H LEU C 8 9.188 -6.914 -1.980 1.00 2.43 H new ATOM 0 HA LEU C 8 10.746 -5.705 0.214 1.00 2.22 H new ATOM 0 HB2 LEU C 8 7.781 -6.177 -0.211 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.463 -5.664 1.320 1.00 2.67 H new ATOM 0 HG LEU C 8 7.642 -3.716 0.331 1.00 3.12 H new ATOM 0 HD11 LEU C 8 9.623 -2.327 -0.153 1.00 3.73 H new ATOM 0 HD12 LEU C 8 9.871 -3.388 1.254 1.00 3.73 H new ATOM 0 HD13 LEU C 8 10.605 -3.802 -0.313 1.00 3.73 H new ATOM 0 HD21 LEU C 8 8.137 -2.985 -1.971 1.00 3.28 H new ATOM 0 HD22 LEU C 8 9.023 -4.502 -2.251 1.00 3.28 H new ATOM 0 HD23 LEU C 8 7.274 -4.540 -1.928 1.00 3.28 H new ATOM 118 N ASP C 9 10.962 -7.783 1.532 1.00 1.84 N ATOM 119 CA ASP C 9 11.191 -9.028 2.257 1.00 2.00 C ATOM 120 C ASP C 9 10.486 -9.016 3.604 1.00 1.50 C ATOM 121 O ASP C 9 10.063 -10.055 4.108 1.00 1.80 O ATOM 122 CB ASP C 9 12.684 -9.257 2.486 1.00 2.47 C ATOM 123 CG ASP C 9 13.465 -9.466 1.208 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.440 -10.591 0.668 1.00 3.42 O ATOM 125 OD2 ASP C 9 14.085 -8.498 0.716 1.00 3.75 O ATOM 0 H ASP C 9 11.602 -7.028 1.779 1.00 1.84 H new ATOM 0 HA ASP C 9 10.787 -9.835 1.646 1.00 2.00 H new ATOM 0 HB2 ASP C 9 13.097 -8.401 3.019 1.00 2.47 H new ATOM 0 HB3 ASP C 9 12.816 -10.127 3.129 1.00 2.47 H new ATOM 130 N GLU C 10 10.370 -7.837 4.188 1.00 0.94 N ATOM 131 CA GLU C 10 9.785 -7.698 5.510 1.00 0.79 C ATOM 132 C GLU C 10 8.264 -7.737 5.419 1.00 0.64 C ATOM 133 O GLU C 10 7.600 -8.391 6.223 1.00 0.77 O ATOM 134 CB GLU C 10 10.263 -6.400 6.159 1.00 1.08 C ATOM 135 CG GLU C 10 11.778 -6.291 6.208 1.00 1.88 C ATOM 136 CD GLU C 10 12.259 -4.968 6.763 1.00 2.35 C ATOM 137 OE1 GLU C 10 11.883 -3.915 6.207 1.00 2.58 O ATOM 138 OE2 GLU C 10 13.020 -4.974 7.753 1.00 2.92 O ATOM 0 H GLU C 10 10.674 -6.959 3.766 1.00 0.94 H new ATOM 0 HA GLU C 10 10.108 -8.531 6.134 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.860 -5.552 5.605 1.00 1.08 H new ATOM 0 HB3 GLU C 10 9.866 -6.337 7.172 1.00 1.08 H new ATOM 0 HG2 GLU C 10 12.175 -7.101 6.820 1.00 1.88 H new ATOM 0 HG3 GLU C 10 12.179 -6.424 5.203 1.00 1.88 H new ATOM 145 N CYS C 11 7.725 -7.038 4.431 1.00 0.58 N ATOM 146 CA CYS C 11 6.298 -7.058 4.156 1.00 0.44 C ATOM 147 C CYS C 11 5.893 -8.411 3.583 1.00 0.37 C ATOM 148 O CYS C 11 6.062 -8.673 2.389 1.00 0.37 O ATOM 149 CB CYS C 11 5.959 -5.931 3.183 1.00 0.42 C ATOM 150 SG CYS C 11 4.237 -5.833 2.636 1.00 0.31 S ATOM 0 H CYS C 11 8.263 -6.444 3.800 1.00 0.58 H new ATOM 0 HA CYS C 11 5.743 -6.905 5.082 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.223 -4.983 3.652 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.592 -6.038 2.302 1.00 0.42 H new ATOM 155 N GLU C 12 5.361 -9.263 4.445 1.00 0.38 N ATOM 156 CA GLU C 12 4.953 -10.602 4.051 1.00 0.38 C ATOM 157 C GLU C 12 3.804 -10.543 3.061 1.00 0.32 C ATOM 158 O GLU C 12 3.601 -11.462 2.270 1.00 0.36 O ATOM 159 CB GLU C 12 4.555 -11.416 5.278 1.00 0.46 C ATOM 160 CG GLU C 12 5.700 -11.624 6.253 1.00 1.30 C ATOM 161 CD GLU C 12 5.286 -12.390 7.490 1.00 1.87 C ATOM 162 OE1 GLU C 12 5.258 -13.636 7.440 1.00 2.11 O ATOM 163 OE2 GLU C 12 4.966 -11.749 8.512 1.00 2.70 O ATOM 0 H GLU C 12 5.201 -9.049 5.429 1.00 0.38 H new ATOM 0 HA GLU C 12 5.798 -11.090 3.566 1.00 0.38 H new ATOM 0 HB2 GLU C 12 3.736 -10.912 5.791 1.00 0.46 H new ATOM 0 HB3 GLU C 12 4.179 -12.387 4.956 1.00 0.46 H new ATOM 0 HG2 GLU C 12 6.505 -12.161 5.751 1.00 1.30 H new ATOM 0 HG3 GLU C 12 6.100 -10.654 6.549 1.00 1.30 H new ATOM 170 N VAL C 13 3.069 -9.441 3.092 1.00 0.28 N ATOM 171 CA VAL C 13 1.943 -9.249 2.197 1.00 0.28 C ATOM 172 C VAL C 13 2.420 -9.137 0.754 1.00 0.22 C ATOM 173 O VAL C 13 1.895 -9.801 -0.135 1.00 0.22 O ATOM 174 CB VAL C 13 1.140 -7.991 2.574 1.00 0.35 C ATOM 175 CG1 VAL C 13 -0.066 -7.829 1.667 1.00 0.83 C ATOM 176 CG2 VAL C 13 0.714 -8.053 4.029 1.00 0.90 C ATOM 0 H VAL C 13 3.235 -8.664 3.732 1.00 0.28 H new ATOM 0 HA VAL C 13 1.293 -10.118 2.295 1.00 0.28 H new ATOM 0 HB VAL C 13 1.782 -7.120 2.439 1.00 0.35 H new ATOM 0 HG11 VAL C 13 -0.618 -6.934 1.952 1.00 0.83 H new ATOM 0 HG12 VAL C 13 0.266 -7.736 0.633 1.00 0.83 H new ATOM 0 HG13 VAL C 13 -0.713 -8.701 1.763 1.00 0.83 H new ATOM 0 HG21 VAL C 13 0.147 -7.157 4.281 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.091 -8.933 4.189 1.00 0.90 H new ATOM 0 HG23 VAL C 13 1.597 -8.114 4.665 1.00 0.90 H new ATOM 186 N CYS C 14 3.437 -8.314 0.530 1.00 0.22 N ATOM 187 CA CYS C 14 4.013 -8.167 -0.801 1.00 0.23 C ATOM 188 C CYS C 14 4.635 -9.479 -1.269 1.00 0.21 C ATOM 189 O CYS C 14 4.683 -9.767 -2.465 1.00 0.27 O ATOM 190 CB CYS C 14 5.060 -7.055 -0.822 1.00 0.31 C ATOM 191 SG CYS C 14 4.379 -5.401 -1.081 1.00 0.42 S ATOM 0 H CYS C 14 3.878 -7.741 1.249 1.00 0.22 H new ATOM 0 HA CYS C 14 3.208 -7.898 -1.485 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.606 -7.067 0.121 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.782 -7.266 -1.611 1.00 0.31 H new ATOM 196 N ARG C 15 5.099 -10.272 -0.318 1.00 0.21 N ATOM 197 CA ARG C 15 5.686 -11.568 -0.628 1.00 0.27 C ATOM 198 C ARG C 15 4.605 -12.553 -1.053 1.00 0.27 C ATOM 199 O ARG C 15 4.814 -13.375 -1.944 1.00 0.36 O ATOM 200 CB ARG C 15 6.452 -12.106 0.577 1.00 0.36 C ATOM 201 CG ARG C 15 7.600 -11.209 1.004 1.00 1.07 C ATOM 202 CD ARG C 15 8.288 -11.721 2.254 1.00 1.04 C ATOM 203 NE ARG C 15 9.005 -12.975 2.021 1.00 1.79 N ATOM 204 CZ ARG C 15 9.922 -13.472 2.851 1.00 2.20 C ATOM 205 NH1 ARG C 15 10.279 -12.804 3.940 1.00 2.17 N ATOM 206 NH2 ARG C 15 10.501 -14.634 2.578 1.00 3.06 N ATOM 0 H ARG C 15 5.081 -10.043 0.676 1.00 0.21 H new ATOM 0 HA ARG C 15 6.385 -11.443 -1.455 1.00 0.27 H new ATOM 0 HB2 ARG C 15 5.763 -12.227 1.413 1.00 0.36 H new ATOM 0 HB3 ARG C 15 6.842 -13.096 0.340 1.00 0.36 H new ATOM 0 HG2 ARG C 15 8.326 -11.139 0.194 1.00 1.07 H new ATOM 0 HG3 ARG C 15 7.225 -10.201 1.184 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.988 -10.967 2.615 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.546 -11.870 3.039 1.00 1.04 H new ATOM 0 HE ARG C 15 8.790 -13.500 1.173 1.00 1.79 H new ATOM 0 HH11 ARG C 15 9.851 -11.902 4.148 1.00 2.17 H new ATOM 0 HH12 ARG C 15 10.982 -13.192 4.569 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.244 -15.146 1.734 1.00 3.06 H new ATOM 0 HH22 ARG C 15 11.203 -15.016 3.212 1.00 3.06 H new ATOM 220 N ASP C 16 3.449 -12.455 -0.411 1.00 0.25 N ATOM 221 CA ASP C 16 2.291 -13.269 -0.772 1.00 0.35 C ATOM 222 C ASP C 16 1.658 -12.781 -2.075 1.00 0.40 C ATOM 223 O ASP C 16 0.877 -13.491 -2.710 1.00 0.55 O ATOM 224 CB ASP C 16 1.262 -13.237 0.365 1.00 0.39 C ATOM 225 CG ASP C 16 -0.013 -13.993 0.036 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.038 -15.234 -0.084 1.00 0.99 O ATOM 227 OD2 ASP C 16 -1.077 -13.348 -0.087 1.00 1.87 O ATOM 0 H ASP C 16 3.285 -11.816 0.367 1.00 0.25 H new ATOM 0 HA ASP C 16 2.625 -14.295 -0.927 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.709 -13.663 1.263 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.014 -12.200 0.594 1.00 0.39 H new ATOM 232 N GLY C 17 2.019 -11.574 -2.482 1.00 0.33 N ATOM 233 CA GLY C 17 1.478 -11.011 -3.703 1.00 0.42 C ATOM 234 C GLY C 17 0.277 -10.127 -3.439 1.00 0.37 C ATOM 235 O GLY C 17 -0.508 -9.846 -4.346 1.00 0.46 O ATOM 0 H GLY C 17 2.678 -10.972 -1.988 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.251 -10.431 -4.208 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.193 -11.818 -4.378 1.00 0.42 H new ATOM 239 N GLY C 18 0.130 -9.703 -2.191 1.00 0.27 N ATOM 240 CA GLY C 18 -0.957 -8.823 -1.816 1.00 0.30 C ATOM 241 C GLY C 18 -0.874 -7.474 -2.497 1.00 0.33 C ATOM 242 O GLY C 18 0.223 -6.958 -2.739 1.00 0.41 O ATOM 0 H GLY C 18 0.753 -9.957 -1.424 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.906 -9.296 -2.069 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.949 -8.682 -0.735 1.00 0.30 H new ATOM 246 N GLU C 19 -2.029 -6.907 -2.808 1.00 0.44 N ATOM 247 CA GLU C 19 -2.096 -5.617 -3.474 1.00 0.55 C ATOM 248 C GLU C 19 -1.710 -4.483 -2.535 1.00 0.42 C ATOM 249 O GLU C 19 -1.898 -4.565 -1.320 1.00 0.45 O ATOM 250 CB GLU C 19 -3.493 -5.376 -4.043 1.00 0.83 C ATOM 251 CG GLU C 19 -3.783 -6.194 -5.289 1.00 1.15 C ATOM 252 CD GLU C 19 -2.839 -5.867 -6.430 1.00 1.59 C ATOM 253 OE1 GLU C 19 -3.121 -4.919 -7.194 1.00 1.93 O ATOM 254 OE2 GLU C 19 -1.808 -6.555 -6.574 1.00 2.16 O ATOM 0 H GLU C 19 -2.938 -7.324 -2.608 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.378 -5.635 -4.294 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.234 -5.613 -3.280 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -3.605 -4.317 -4.278 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -3.705 -7.255 -5.050 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -4.810 -6.013 -5.608 1.00 1.15 H new ATOM 261 N LEU C 20 -1.161 -3.431 -3.117 1.00 0.40 N ATOM 262 CA LEU C 20 -0.740 -2.264 -2.366 1.00 0.34 C ATOM 263 C LEU C 20 -1.661 -1.093 -2.703 1.00 0.31 C ATOM 264 O LEU C 20 -1.761 -0.686 -3.862 1.00 0.38 O ATOM 265 CB LEU C 20 0.718 -1.938 -2.713 1.00 0.40 C ATOM 266 CG LEU C 20 1.479 -1.079 -1.696 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.970 -1.123 -1.986 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.994 0.361 -1.718 1.00 0.59 C ATOM 0 H LEU C 20 -0.995 -3.363 -4.121 1.00 0.40 H new ATOM 0 HA LEU C 20 -0.804 -2.458 -1.295 1.00 0.34 H new ATOM 0 HB2 LEU C 20 1.258 -2.876 -2.841 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.735 -1.426 -3.675 1.00 0.40 H new ATOM 0 HG LEU C 20 1.290 -1.488 -0.704 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.501 -0.510 -1.258 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.323 -2.152 -1.920 1.00 0.55 H new ATOM 0 HD13 LEU C 20 3.157 -0.739 -2.989 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.553 0.944 -0.986 1.00 0.59 H new ATOM 0 HD22 LEU C 20 1.148 0.782 -2.712 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.067 0.391 -1.472 1.00 0.59 H new ATOM 280 N PHE C 21 -2.323 -0.548 -1.696 1.00 0.31 N ATOM 281 CA PHE C 21 -3.337 0.475 -1.924 1.00 0.32 C ATOM 282 C PHE C 21 -2.792 1.878 -1.656 1.00 0.29 C ATOM 283 O PHE C 21 -3.305 2.609 -0.808 1.00 0.35 O ATOM 284 CB PHE C 21 -4.577 0.188 -1.066 1.00 0.41 C ATOM 285 CG PHE C 21 -5.250 -1.107 -1.439 1.00 0.50 C ATOM 286 CD1 PHE C 21 -5.983 -1.208 -2.616 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.131 -2.231 -0.633 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.586 -2.398 -2.973 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.729 -3.424 -0.991 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.457 -3.507 -2.162 1.00 0.75 C ATOM 0 H PHE C 21 -2.180 -0.793 -0.716 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.625 0.440 -2.975 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.288 0.154 -0.016 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.288 1.007 -1.175 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.082 -0.346 -3.259 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.564 -2.172 0.285 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.158 -2.461 -3.887 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.627 -4.291 -0.356 1.00 0.74 H new ATOM 0 HZ PHE C 21 -6.925 -4.439 -2.443 1.00 0.75 H new ATOM 300 N CYS C 22 -1.756 2.245 -2.406 1.00 0.23 N ATOM 301 CA CYS C 22 -1.124 3.556 -2.284 1.00 0.23 C ATOM 302 C CYS C 22 -0.397 3.925 -3.574 1.00 0.20 C ATOM 303 O CYS C 22 0.004 3.044 -4.337 1.00 0.25 O ATOM 304 CB CYS C 22 -0.129 3.560 -1.122 1.00 0.33 C ATOM 305 SG CYS C 22 -0.870 3.873 0.509 1.00 0.77 S ATOM 0 H CYS C 22 -1.332 1.644 -3.113 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.906 4.292 -2.093 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.382 2.598 -1.095 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.630 4.319 -1.313 1.00 0.33 H new ATOM 310 N CYS C 23 -0.250 5.229 -3.818 1.00 0.20 N ATOM 311 CA CYS C 23 0.528 5.724 -4.956 1.00 0.21 C ATOM 312 C CYS C 23 2.011 5.436 -4.737 1.00 0.22 C ATOM 313 O CYS C 23 2.404 5.123 -3.616 1.00 0.24 O ATOM 314 CB CYS C 23 0.337 7.236 -5.117 1.00 0.22 C ATOM 315 SG CYS C 23 -1.355 7.805 -4.871 1.00 0.24 S ATOM 0 H CYS C 23 -0.661 5.963 -3.241 1.00 0.20 H new ATOM 0 HA CYS C 23 0.180 5.216 -5.856 1.00 0.21 H new ATOM 0 HB2 CYS C 23 0.986 7.749 -4.408 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.663 7.527 -6.116 1.00 0.22 H new ATOM 320 N ASP C 24 2.823 5.555 -5.782 1.00 0.25 N ATOM 321 CA ASP C 24 4.267 5.300 -5.675 1.00 0.29 C ATOM 322 C ASP C 24 4.894 6.097 -4.531 1.00 0.26 C ATOM 323 O ASP C 24 5.651 5.553 -3.728 1.00 0.28 O ATOM 324 CB ASP C 24 4.965 5.624 -7.002 1.00 0.37 C ATOM 325 CG ASP C 24 6.472 5.749 -6.867 1.00 1.26 C ATOM 326 OD1 ASP C 24 7.129 4.720 -6.609 1.00 1.26 O ATOM 327 OD2 ASP C 24 7.003 6.871 -6.998 1.00 2.23 O ATOM 0 H ASP C 24 2.512 5.826 -6.715 1.00 0.25 H new ATOM 0 HA ASP C 24 4.404 4.242 -5.454 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.735 4.843 -7.727 1.00 0.37 H new ATOM 0 HB3 ASP C 24 4.563 6.556 -7.399 1.00 0.37 H new ATOM 332 N THR C 25 4.560 7.376 -4.442 1.00 0.25 N ATOM 333 CA THR C 25 5.073 8.220 -3.374 1.00 0.26 C ATOM 334 C THR C 25 4.541 7.762 -2.011 1.00 0.20 C ATOM 335 O THR C 25 5.305 7.577 -1.061 1.00 0.23 O ATOM 336 CB THR C 25 4.679 9.688 -3.611 1.00 0.32 C ATOM 337 OG1 THR C 25 4.991 10.058 -4.959 1.00 0.75 O ATOM 338 CG2 THR C 25 5.402 10.617 -2.647 1.00 0.74 C ATOM 0 H THR C 25 3.937 7.851 -5.095 1.00 0.25 H new ATOM 0 HA THR C 25 6.160 8.134 -3.375 1.00 0.26 H new ATOM 0 HB THR C 25 3.607 9.784 -3.438 1.00 0.32 H new ATOM 0 HG1 THR C 25 4.738 10.993 -5.109 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.102 11.647 -2.840 1.00 0.74 H new ATOM 0 HG22 THR C 25 5.144 10.350 -1.622 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.479 10.520 -2.787 1.00 0.74 H new ATOM 346 N CYS C 26 3.230 7.561 -1.940 1.00 0.16 N ATOM 347 CA CYS C 26 2.557 7.196 -0.695 1.00 0.16 C ATOM 348 C CYS C 26 3.012 5.822 -0.176 1.00 0.16 C ATOM 349 O CYS C 26 3.158 5.624 1.030 1.00 0.21 O ATOM 350 CB CYS C 26 1.038 7.217 -0.921 1.00 0.17 C ATOM 351 SG CYS C 26 0.441 8.755 -1.670 1.00 0.20 S ATOM 0 H CYS C 26 2.604 7.646 -2.740 1.00 0.16 H new ATOM 0 HA CYS C 26 2.826 7.925 0.070 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.762 6.379 -1.561 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.534 7.068 0.034 1.00 0.17 H new ATOM 356 N SER C 27 3.255 4.889 -1.089 1.00 0.16 N ATOM 357 CA SER C 27 3.628 3.526 -0.719 1.00 0.21 C ATOM 358 C SER C 27 5.026 3.468 -0.105 1.00 0.22 C ATOM 359 O SER C 27 5.304 2.624 0.740 1.00 0.29 O ATOM 360 CB SER C 27 3.562 2.619 -1.945 1.00 0.26 C ATOM 361 OG SER C 27 4.346 3.131 -3.006 1.00 1.03 O ATOM 0 H SER C 27 3.201 5.051 -2.095 1.00 0.16 H new ATOM 0 HA SER C 27 2.919 3.180 0.034 1.00 0.21 H new ATOM 0 HB2 SER C 27 3.911 1.621 -1.681 1.00 0.26 H new ATOM 0 HB3 SER C 27 2.527 2.519 -2.271 1.00 0.26 H new ATOM 0 HG SER C 27 3.864 3.862 -3.446 1.00 1.03 H new ATOM 367 N ARG C 28 5.900 4.364 -0.543 1.00 0.20 N ATOM 368 CA ARG C 28 7.278 4.393 -0.064 1.00 0.25 C ATOM 369 C ARG C 28 7.349 4.788 1.404 1.00 0.23 C ATOM 370 O ARG C 28 8.183 4.284 2.157 1.00 0.31 O ATOM 371 CB ARG C 28 8.100 5.380 -0.886 1.00 0.33 C ATOM 372 CG ARG C 28 8.291 4.974 -2.335 1.00 0.42 C ATOM 373 CD ARG C 28 8.991 6.071 -3.116 1.00 0.57 C ATOM 374 NE ARG C 28 9.047 5.786 -4.547 1.00 1.30 N ATOM 375 CZ ARG C 28 9.998 6.239 -5.361 1.00 1.57 C ATOM 376 NH1 ARG C 28 10.974 7.008 -4.888 1.00 1.41 N ATOM 377 NH2 ARG C 28 9.966 5.930 -6.649 1.00 2.57 N ATOM 0 H ARG C 28 5.679 5.083 -1.232 1.00 0.20 H new ATOM 0 HA ARG C 28 7.685 3.388 -0.174 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.614 6.355 -0.855 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.079 5.496 -0.421 1.00 0.33 H new ATOM 0 HG2 ARG C 28 8.876 4.056 -2.386 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.323 4.760 -2.788 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.471 7.016 -2.956 1.00 0.57 H new ATOM 0 HD3 ARG C 28 10.004 6.196 -2.733 1.00 0.57 H new ATOM 0 HE ARG C 28 8.312 5.204 -4.948 1.00 1.30 H new ATOM 0 HH11 ARG C 28 10.996 7.253 -3.898 1.00 1.41 H new ATOM 0 HH12 ARG C 28 11.701 7.353 -5.515 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.214 5.346 -7.015 1.00 2.57 H new ATOM 0 HH22 ARG C 28 10.694 6.276 -7.275 1.00 2.57 H new ATOM 391 N VAL C 29 6.467 5.687 1.806 1.00 0.20 N ATOM 392 CA VAL C 29 6.528 6.259 3.143 1.00 0.25 C ATOM 393 C VAL C 29 5.673 5.494 4.149 1.00 0.22 C ATOM 394 O VAL C 29 6.072 5.327 5.300 1.00 0.31 O ATOM 395 CB VAL C 29 6.135 7.752 3.148 1.00 0.31 C ATOM 396 CG1 VAL C 29 7.242 8.587 2.532 1.00 1.04 C ATOM 397 CG2 VAL C 29 4.833 7.982 2.401 1.00 0.89 C ATOM 0 H VAL C 29 5.702 6.037 1.229 1.00 0.20 H new ATOM 0 HA VAL C 29 7.569 6.171 3.454 1.00 0.25 H new ATOM 0 HB VAL C 29 5.989 8.057 4.184 1.00 0.31 H new ATOM 0 HG11 VAL C 29 6.953 9.638 2.541 1.00 1.04 H new ATOM 0 HG12 VAL C 29 8.159 8.458 3.108 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.411 8.266 1.504 1.00 1.04 H new ATOM 0 HG21 VAL C 29 4.584 9.043 2.423 1.00 0.89 H new ATOM 0 HG22 VAL C 29 4.944 7.656 1.367 1.00 0.89 H new ATOM 0 HG23 VAL C 29 4.035 7.412 2.877 1.00 0.89 H new ATOM 407 N PHE C 30 4.510 5.017 3.730 1.00 0.15 N ATOM 408 CA PHE C 30 3.623 4.309 4.648 1.00 0.17 C ATOM 409 C PHE C 30 3.316 2.911 4.126 1.00 0.17 C ATOM 410 O PHE C 30 2.170 2.472 4.161 1.00 0.25 O ATOM 411 CB PHE C 30 2.308 5.073 4.851 1.00 0.20 C ATOM 412 CG PHE C 30 2.463 6.555 5.085 1.00 0.32 C ATOM 413 CD1 PHE C 30 3.271 7.021 6.114 1.00 0.47 C ATOM 414 CD2 PHE C 30 1.821 7.480 4.274 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.430 8.376 6.332 1.00 0.61 C ATOM 416 CE2 PHE C 30 1.977 8.837 4.490 1.00 0.54 C ATOM 417 CZ PHE C 30 2.720 9.292 5.512 1.00 0.62 C ATOM 0 H PHE C 30 4.160 5.104 2.776 1.00 0.15 H new ATOM 0 HA PHE C 30 4.138 4.234 5.606 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.678 4.923 3.974 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.780 4.639 5.700 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.782 6.315 6.752 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.193 7.136 3.465 1.00 0.41 H new ATOM 0 HE1 PHE C 30 4.084 8.733 7.114 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.495 9.541 3.828 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.777 10.352 5.710 1.00 0.62 H new ATOM 427 N HIS C 31 4.351 2.212 3.673 1.00 0.17 N ATOM 428 CA HIS C 31 4.195 0.914 3.014 1.00 0.20 C ATOM 429 C HIS C 31 3.334 -0.044 3.831 1.00 0.22 C ATOM 430 O HIS C 31 2.372 -0.599 3.316 1.00 0.25 O ATOM 431 CB HIS C 31 5.575 0.297 2.767 1.00 0.26 C ATOM 432 CG HIS C 31 5.569 -0.961 1.934 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.402 -0.981 0.566 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.781 -2.252 2.300 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.517 -2.255 0.154 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.749 -3.068 1.169 1.00 0.37 N ATOM 0 H HIS C 31 5.319 2.525 3.750 1.00 0.17 H new ATOM 0 HA HIS C 31 3.685 1.080 2.065 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.205 1.038 2.275 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.035 0.076 3.730 1.00 0.26 H new ATOM 0 HD2 HIS C 31 5.948 -2.594 3.311 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.431 -2.573 -0.874 1.00 0.38 H new ATOM 0 HE2 HIS C 31 5.878 -4.079 1.133 1.00 0.37 H new ATOM 444 N GLU C 32 3.642 -0.187 5.111 1.00 0.27 N ATOM 445 CA GLU C 32 2.979 -1.183 5.948 1.00 0.33 C ATOM 446 C GLU C 32 1.506 -0.842 6.140 1.00 0.35 C ATOM 447 O GLU C 32 0.638 -1.717 6.087 1.00 0.41 O ATOM 448 CB GLU C 32 3.669 -1.280 7.304 1.00 0.42 C ATOM 449 CG GLU C 32 5.149 -1.605 7.207 1.00 0.90 C ATOM 450 CD GLU C 32 5.786 -1.801 8.562 1.00 1.72 C ATOM 451 OE1 GLU C 32 6.226 -0.803 9.169 1.00 2.56 O ATOM 452 OE2 GLU C 32 5.854 -2.959 9.025 1.00 2.15 O ATOM 0 H GLU C 32 4.345 0.371 5.595 1.00 0.27 H new ATOM 0 HA GLU C 32 3.047 -2.146 5.442 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.546 -0.335 7.834 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.175 -2.047 7.901 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.281 -2.509 6.612 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.661 -0.799 6.681 1.00 0.90 H new ATOM 459 N ASP C 33 1.239 0.436 6.358 1.00 0.35 N ATOM 460 CA ASP C 33 -0.126 0.920 6.531 1.00 0.39 C ATOM 461 C ASP C 33 -0.886 0.872 5.212 1.00 0.38 C ATOM 462 O ASP C 33 -2.111 0.787 5.192 1.00 0.44 O ATOM 463 CB ASP C 33 -0.134 2.344 7.091 1.00 0.42 C ATOM 464 CG ASP C 33 0.283 2.409 8.547 1.00 0.88 C ATOM 465 OD1 ASP C 33 -0.586 2.245 9.432 1.00 1.28 O ATOM 466 OD2 ASP C 33 1.483 2.623 8.820 1.00 1.33 O ATOM 0 H ASP C 33 1.953 1.162 6.420 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.624 0.265 7.245 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.537 2.966 6.498 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.134 2.765 6.986 1.00 0.42 H new ATOM 471 N CYS C 34 -0.143 0.914 4.115 1.00 0.32 N ATOM 472 CA CYS C 34 -0.723 0.867 2.777 1.00 0.34 C ATOM 473 C CYS C 34 -1.206 -0.540 2.418 1.00 0.45 C ATOM 474 O CYS C 34 -1.792 -0.753 1.352 1.00 0.71 O ATOM 475 CB CYS C 34 0.295 1.369 1.753 1.00 0.37 C ATOM 476 SG CYS C 34 0.538 3.176 1.788 1.00 1.35 S ATOM 0 H CYS C 34 0.875 0.981 4.125 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.596 1.519 2.762 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.252 0.879 1.934 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.030 1.074 0.755 1.00 0.37 H new ATOM 481 N HIS C 35 -0.942 -1.500 3.300 1.00 0.36 N ATOM 482 CA HIS C 35 -1.460 -2.856 3.140 1.00 0.44 C ATOM 483 C HIS C 35 -2.536 -3.128 4.188 1.00 0.54 C ATOM 484 O HIS C 35 -2.838 -4.280 4.508 1.00 0.71 O ATOM 485 CB HIS C 35 -0.338 -3.896 3.257 1.00 0.37 C ATOM 486 CG HIS C 35 0.701 -3.791 2.180 1.00 0.36 C ATOM 487 ND1 HIS C 35 1.840 -3.062 2.148 1.00 0.36 N flip ATOM 488 CD2 HIS C 35 0.633 -4.442 0.967 1.00 0.39 C flip ATOM 489 CE1 HIS C 35 2.484 -3.254 0.934 1.00 0.38 C flip ATOM 490 NE2 HIS C 35 1.718 -4.096 0.259 1.00 0.39 N flip ATOM 0 H HIS C 35 -0.371 -1.364 4.134 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.895 -2.939 2.144 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.146 -3.787 4.227 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.776 -4.894 3.230 1.00 0.37 H new ATOM 0 HD1 HIS C 35 2.175 -2.462 2.902 1.00 0.36 H new ATOM 0 HD2 HIS C 35 -0.152 -5.110 0.645 1.00 0.39 H new ATOM 0 HE1 HIS C 35 3.413 -2.810 0.609 1.00 0.38 H new ATOM 0 HE2 HIS C 35 1.926 -4.438 -0.679 1.00 0.39 H new ATOM 498 N ILE C 36 -3.093 -2.053 4.734 1.00 0.60 N ATOM 499 CA ILE C 36 -4.140 -2.146 5.744 1.00 0.78 C ATOM 500 C ILE C 36 -5.314 -1.248 5.353 1.00 0.98 C ATOM 501 O ILE C 36 -5.109 -0.102 4.964 1.00 1.18 O ATOM 502 CB ILE C 36 -3.610 -1.727 7.138 1.00 0.99 C ATOM 503 CG1 ILE C 36 -2.410 -2.592 7.534 1.00 1.04 C ATOM 504 CG2 ILE C 36 -4.708 -1.828 8.189 1.00 1.49 C ATOM 505 CD1 ILE C 36 -1.829 -2.249 8.889 1.00 1.31 C ATOM 0 H ILE C 36 -2.833 -1.097 4.490 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.469 -3.184 5.799 1.00 0.78 H new ATOM 0 HB ILE C 36 -3.288 -0.687 7.082 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.713 -3.639 7.534 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.632 -2.485 6.778 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -4.312 -1.529 9.159 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -5.534 -1.171 7.916 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -5.065 -2.856 8.245 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.983 -2.904 9.099 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -1.493 -1.212 8.889 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -2.591 -2.384 9.656 1.00 1.31 H new ATOM 517 N PRO C 37 -6.562 -1.743 5.442 1.00 1.05 N ATOM 518 CA PRO C 37 -6.871 -3.097 5.911 1.00 0.99 C ATOM 519 C PRO C 37 -6.436 -4.168 4.913 1.00 1.12 C ATOM 520 O PRO C 37 -6.426 -3.929 3.706 1.00 1.33 O ATOM 521 CB PRO C 37 -8.406 -3.097 6.049 1.00 1.21 C ATOM 522 CG PRO C 37 -8.813 -1.665 5.960 1.00 1.36 C ATOM 523 CD PRO C 37 -7.781 -1.003 5.097 1.00 1.37 C ATOM 0 HA PRO C 37 -6.346 -3.330 6.838 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.871 -3.687 5.259 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -8.715 -3.535 6.998 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -9.808 -1.567 5.526 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.850 -1.206 6.948 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -8.022 -1.088 4.037 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -7.687 0.060 5.318 1.00 1.37 H new ATOM 531 N PRO C 38 -6.086 -5.371 5.401 1.00 1.25 N ATOM 532 CA PRO C 38 -5.653 -6.477 4.552 1.00 1.62 C ATOM 533 C PRO C 38 -6.833 -7.220 3.936 1.00 1.90 C ATOM 534 O PRO C 38 -6.796 -8.437 3.761 1.00 2.49 O ATOM 535 CB PRO C 38 -4.884 -7.404 5.506 1.00 1.84 C ATOM 536 CG PRO C 38 -4.980 -6.785 6.869 1.00 1.65 C ATOM 537 CD PRO C 38 -6.082 -5.761 6.812 1.00 1.28 C ATOM 0 HA PRO C 38 -5.053 -6.126 3.712 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -5.313 -8.406 5.504 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -3.843 -7.502 5.197 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -5.197 -7.543 7.622 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -4.035 -6.319 7.148 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -7.040 -6.180 7.119 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -5.881 -4.913 7.466 1.00 1.28 H new ATOM 545 N VAL C 39 -7.880 -6.478 3.610 1.00 1.84 N ATOM 546 CA VAL C 39 -9.076 -7.059 3.021 1.00 2.19 C ATOM 547 C VAL C 39 -8.845 -7.325 1.541 1.00 2.54 C ATOM 548 O VAL C 39 -9.251 -8.370 1.027 1.00 3.09 O ATOM 549 CB VAL C 39 -10.303 -6.136 3.204 1.00 2.81 C ATOM 550 CG1 VAL C 39 -11.543 -6.735 2.553 1.00 3.38 C ATOM 551 CG2 VAL C 39 -10.554 -5.877 4.682 1.00 3.37 C ATOM 0 H VAL C 39 -7.925 -5.468 3.744 1.00 1.84 H new ATOM 0 HA VAL C 39 -9.283 -7.998 3.535 1.00 2.19 H new ATOM 0 HB VAL C 39 -10.088 -5.188 2.712 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -12.390 -6.064 2.698 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -11.365 -6.870 1.486 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -11.763 -7.700 3.009 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -11.421 -5.226 4.795 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -10.742 -6.823 5.190 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -9.679 -5.397 5.121 1.00 3.37 H new ATOM 561 N GLU C 40 -8.166 -6.393 0.871 1.00 2.95 N ATOM 562 CA GLU C 40 -7.848 -6.537 -0.547 1.00 3.83 C ATOM 563 C GLU C 40 -9.129 -6.827 -1.331 1.00 4.07 C ATOM 564 O GLU C 40 -9.276 -7.877 -1.962 1.00 4.86 O ATOM 565 CB GLU C 40 -6.805 -7.651 -0.738 1.00 4.77 C ATOM 566 CG GLU C 40 -6.312 -7.818 -2.166 1.00 5.29 C ATOM 567 CD GLU C 40 -5.313 -8.947 -2.302 1.00 5.77 C ATOM 568 OE1 GLU C 40 -5.691 -10.110 -2.063 1.00 6.04 O ATOM 569 OE2 GLU C 40 -4.145 -8.674 -2.659 1.00 6.17 O ATOM 0 H GLU C 40 -7.825 -5.528 1.291 1.00 2.95 H new ATOM 0 HA GLU C 40 -7.419 -5.610 -0.927 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -5.950 -7.444 -0.094 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -7.235 -8.595 -0.403 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -7.162 -8.008 -2.821 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -5.853 -6.888 -2.500 1.00 5.29 H new ATOM 576 N ALA C 41 -10.058 -5.878 -1.264 1.00 3.75 N ATOM 577 CA ALA C 41 -11.397 -6.054 -1.812 1.00 4.31 C ATOM 578 C ALA C 41 -11.367 -6.340 -3.309 1.00 3.91 C ATOM 579 O ALA C 41 -11.042 -5.463 -4.112 1.00 4.35 O ATOM 580 CB ALA C 41 -12.246 -4.825 -1.526 1.00 5.04 C ATOM 0 H ALA C 41 -9.904 -4.968 -0.829 1.00 3.75 H new ATOM 0 HA ALA C 41 -11.842 -6.921 -1.323 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -13.244 -4.968 -1.940 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -12.318 -4.675 -0.449 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -11.785 -3.950 -1.984 1.00 5.04 H new ATOM 586 N GLU C 42 -11.680 -7.589 -3.661 1.00 3.45 N ATOM 587 CA GLU C 42 -11.785 -8.030 -5.055 1.00 3.39 C ATOM 588 C GLU C 42 -10.423 -8.027 -5.752 1.00 3.01 C ATOM 589 O GLU C 42 -10.329 -8.315 -6.946 1.00 3.48 O ATOM 590 CB GLU C 42 -12.776 -7.151 -5.831 1.00 3.87 C ATOM 591 CG GLU C 42 -14.147 -7.045 -5.176 1.00 4.45 C ATOM 592 CD GLU C 42 -14.833 -8.387 -5.019 1.00 4.95 C ATOM 593 OE1 GLU C 42 -14.582 -9.075 -4.008 1.00 5.25 O ATOM 594 OE2 GLU C 42 -15.633 -8.753 -5.903 1.00 5.36 O ATOM 0 H GLU C 42 -11.869 -8.328 -2.983 1.00 3.45 H new ATOM 0 HA GLU C 42 -12.155 -9.055 -5.043 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -12.355 -6.151 -5.936 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -12.894 -7.554 -6.837 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -14.040 -6.581 -4.196 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -14.779 -6.388 -5.773 1.00 4.45 H new ATOM 601 N ARG C 43 -9.376 -7.687 -4.996 1.00 2.70 N ATOM 602 CA ARG C 43 -8.001 -7.609 -5.508 1.00 2.78 C ATOM 603 C ARG C 43 -7.861 -6.558 -6.614 1.00 2.37 C ATOM 604 O ARG C 43 -6.788 -6.397 -7.192 1.00 2.81 O ATOM 605 CB ARG C 43 -7.526 -8.974 -6.023 1.00 3.51 C ATOM 606 CG ARG C 43 -7.538 -10.069 -4.967 1.00 4.14 C ATOM 607 CD ARG C 43 -6.958 -11.366 -5.504 1.00 4.90 C ATOM 608 NE ARG C 43 -7.689 -11.856 -6.673 1.00 5.50 N ATOM 609 CZ ARG C 43 -7.266 -12.851 -7.452 1.00 6.34 C ATOM 610 NH1 ARG C 43 -6.127 -13.476 -7.179 1.00 6.70 N ATOM 611 NH2 ARG C 43 -7.989 -13.224 -8.502 1.00 7.08 N ATOM 0 H ARG C 43 -9.456 -7.456 -4.006 1.00 2.70 H new ATOM 0 HA ARG C 43 -7.370 -7.306 -4.672 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -8.161 -9.278 -6.855 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -6.514 -8.872 -6.415 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -6.965 -9.745 -4.099 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -8.560 -10.239 -4.629 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -5.912 -11.212 -5.770 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -6.979 -12.123 -4.720 1.00 4.90 H new ATOM 0 HE ARG C 43 -8.576 -11.409 -6.906 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -5.572 -13.195 -6.370 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -5.807 -14.237 -7.778 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -8.867 -12.749 -8.711 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -7.666 -13.985 -9.099 1.00 7.08 H new ATOM 625 N THR C 44 -8.937 -5.832 -6.884 1.00 2.06 N ATOM 626 CA THR C 44 -8.972 -4.862 -7.968 1.00 2.06 C ATOM 627 C THR C 44 -9.976 -3.756 -7.661 1.00 2.16 C ATOM 628 O THR C 44 -10.905 -3.962 -6.879 1.00 2.44 O ATOM 629 CB THR C 44 -9.362 -5.534 -9.306 1.00 2.52 C ATOM 630 OG1 THR C 44 -10.412 -6.487 -9.085 1.00 2.71 O ATOM 631 CG2 THR C 44 -8.170 -6.222 -9.958 1.00 3.35 C ATOM 0 H THR C 44 -9.809 -5.899 -6.358 1.00 2.06 H new ATOM 0 HA THR C 44 -7.972 -4.438 -8.060 1.00 2.06 H new ATOM 0 HB THR C 44 -9.709 -4.753 -9.983 1.00 2.52 H new ATOM 0 HG1 THR C 44 -10.137 -7.122 -8.391 1.00 2.71 H new ATOM 0 HG21 THR C 44 -8.483 -6.682 -10.895 1.00 3.35 H new ATOM 0 HG22 THR C 44 -7.390 -5.487 -10.158 1.00 3.35 H new ATOM 0 HG23 THR C 44 -7.782 -6.990 -9.289 1.00 3.35 H new ATOM 639 N PRO C 45 -9.802 -2.567 -8.257 1.00 2.33 N ATOM 640 CA PRO C 45 -8.659 -2.245 -9.106 1.00 2.39 C ATOM 641 C PRO C 45 -7.485 -1.690 -8.303 1.00 2.07 C ATOM 642 O PRO C 45 -6.490 -2.378 -8.076 1.00 2.57 O ATOM 643 CB PRO C 45 -9.214 -1.172 -10.061 1.00 3.07 C ATOM 644 CG PRO C 45 -10.597 -0.840 -9.569 1.00 3.27 C ATOM 645 CD PRO C 45 -10.730 -1.444 -8.193 1.00 2.88 C ATOM 0 HA PRO C 45 -8.267 -3.125 -9.617 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -8.579 -0.286 -10.061 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -9.245 -1.542 -11.086 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -10.745 0.239 -9.533 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -11.353 -1.243 -10.242 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -10.459 -0.736 -7.410 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -11.750 -1.770 -7.989 1.00 2.88 H new ATOM 653 N TRP C 46 -7.629 -0.452 -7.856 1.00 1.46 N ATOM 654 CA TRP C 46 -6.598 0.228 -7.090 1.00 1.16 C ATOM 655 C TRP C 46 -7.186 1.480 -6.449 1.00 0.93 C ATOM 656 O TRP C 46 -8.040 2.143 -7.041 1.00 1.34 O ATOM 657 CB TRP C 46 -5.414 0.607 -7.997 1.00 1.27 C ATOM 658 CG TRP C 46 -4.335 1.379 -7.296 1.00 1.17 C ATOM 659 CD1 TRP C 46 -3.296 0.869 -6.571 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.190 2.805 -7.255 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.518 1.889 -6.080 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.047 3.087 -6.486 1.00 1.34 C ATOM 663 CE3 TRP C 46 -4.919 3.872 -7.793 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.617 4.389 -6.243 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.489 5.162 -7.552 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.349 5.411 -6.783 1.00 1.35 C ATOM 0 H TRP C 46 -8.466 0.110 -8.015 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.234 -0.443 -6.312 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -4.983 -0.303 -8.415 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -5.785 1.198 -8.834 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -3.113 -0.183 -6.408 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.682 1.774 -5.506 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -5.803 3.690 -8.386 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.737 4.585 -5.649 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -5.043 5.992 -7.965 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -3.039 6.431 -6.611 1.00 1.35 H new ATOM 677 N ASN C 47 -6.746 1.786 -5.240 1.00 0.83 N ATOM 678 CA ASN C 47 -7.156 2.999 -4.553 1.00 0.68 C ATOM 679 C ASN C 47 -6.128 3.327 -3.484 1.00 0.56 C ATOM 680 O ASN C 47 -5.589 2.428 -2.851 1.00 0.75 O ATOM 681 CB ASN C 47 -8.554 2.834 -3.924 1.00 0.92 C ATOM 682 CG ASN C 47 -8.574 1.878 -2.740 1.00 1.64 C ATOM 683 OD1 ASN C 47 -8.698 0.665 -2.905 1.00 2.49 O ATOM 684 ND2 ASN C 47 -8.483 2.422 -1.535 1.00 2.18 N ATOM 0 H ASN C 47 -6.098 1.204 -4.709 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.215 3.816 -5.272 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -8.916 3.810 -3.600 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -9.246 2.473 -4.685 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -8.515 1.830 -0.705 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -8.381 3.432 -1.438 1.00 2.18 H new ATOM 691 N CYS C 48 -5.828 4.599 -3.308 1.00 0.39 N ATOM 692 CA CYS C 48 -4.884 5.015 -2.286 1.00 0.28 C ATOM 693 C CYS C 48 -5.634 5.505 -1.060 1.00 0.25 C ATOM 694 O CYS C 48 -6.268 6.561 -1.083 1.00 0.27 O ATOM 695 CB CYS C 48 -3.965 6.111 -2.822 1.00 0.24 C ATOM 696 SG CYS C 48 -2.748 6.740 -1.636 1.00 0.19 S ATOM 0 H CYS C 48 -6.223 5.362 -3.858 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.269 4.160 -2.005 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.435 5.726 -3.693 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.579 6.944 -3.165 1.00 0.24 H new ATOM 701 N ILE C 49 -5.556 4.726 0.008 1.00 0.27 N ATOM 702 CA ILE C 49 -6.267 5.038 1.241 1.00 0.34 C ATOM 703 C ILE C 49 -5.825 6.378 1.821 1.00 0.35 C ATOM 704 O ILE C 49 -6.636 7.112 2.373 1.00 0.46 O ATOM 705 CB ILE C 49 -6.085 3.931 2.306 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.599 3.593 2.485 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.889 2.688 1.936 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.337 2.575 3.566 1.00 0.47 C ATOM 0 H ILE C 49 -5.005 3.869 0.047 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.323 5.099 0.979 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.464 4.304 3.258 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.204 3.218 1.541 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.053 4.507 2.718 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.746 1.922 2.698 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -7.947 2.944 1.872 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.549 2.308 0.972 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.266 2.386 3.636 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -4.701 2.956 4.520 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -4.855 1.647 3.325 1.00 0.47 H new ATOM 720 N PHE C 50 -4.546 6.707 1.681 1.00 0.30 N ATOM 721 CA PHE C 50 -4.022 7.949 2.240 1.00 0.37 C ATOM 722 C PHE C 50 -4.454 9.168 1.429 1.00 0.40 C ATOM 723 O PHE C 50 -4.738 10.220 1.998 1.00 0.57 O ATOM 724 CB PHE C 50 -2.498 7.887 2.370 1.00 0.39 C ATOM 725 CG PHE C 50 -2.055 7.104 3.574 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.895 7.734 4.799 1.00 0.73 C ATOM 727 CD2 PHE C 50 -1.815 5.741 3.490 1.00 0.60 C ATOM 728 CE1 PHE C 50 -1.507 7.023 5.916 1.00 0.91 C ATOM 729 CE2 PHE C 50 -1.422 5.025 4.605 1.00 0.78 C ATOM 730 CZ PHE C 50 -1.269 5.667 5.819 1.00 0.89 C ATOM 0 H PHE C 50 -3.857 6.137 1.190 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.447 8.061 3.237 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.078 7.435 1.472 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.100 8.900 2.433 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.077 8.796 4.880 1.00 0.73 H new ATOM 0 HD2 PHE C 50 -1.936 5.234 2.544 1.00 0.60 H new ATOM 0 HE1 PHE C 50 -1.390 7.527 6.864 1.00 0.91 H new ATOM 0 HE2 PHE C 50 -1.235 3.964 4.527 1.00 0.78 H new ATOM 0 HZ PHE C 50 -0.963 5.108 6.691 1.00 0.89 H new ATOM 740 N CYS C 51 -4.527 9.034 0.112 1.00 0.27 N ATOM 741 CA CYS C 51 -4.996 10.138 -0.723 1.00 0.31 C ATOM 742 C CYS C 51 -6.502 10.327 -0.579 1.00 0.46 C ATOM 743 O CYS C 51 -7.021 11.428 -0.760 1.00 0.57 O ATOM 744 CB CYS C 51 -4.616 9.926 -2.191 1.00 0.24 C ATOM 745 SG CYS C 51 -2.900 10.352 -2.564 1.00 0.29 S ATOM 0 H CYS C 51 -4.273 8.188 -0.398 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.502 11.046 -0.377 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.788 8.882 -2.455 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.275 10.526 -2.818 1.00 0.24 H new ATOM 750 N ARG C 52 -7.199 9.252 -0.242 1.00 0.53 N ATOM 751 CA ARG C 52 -8.630 9.324 0.013 1.00 0.75 C ATOM 752 C ARG C 52 -8.879 9.710 1.470 1.00 0.88 C ATOM 753 O ARG C 52 -10.005 10.007 1.866 1.00 1.08 O ATOM 754 CB ARG C 52 -9.285 7.975 -0.302 1.00 0.91 C ATOM 755 CG ARG C 52 -10.809 7.983 -0.268 1.00 1.41 C ATOM 756 CD ARG C 52 -11.414 8.775 -1.425 1.00 1.99 C ATOM 757 NE ARG C 52 -11.261 10.222 -1.268 1.00 2.73 N ATOM 758 CZ ARG C 52 -11.330 11.090 -2.278 1.00 3.62 C ATOM 759 NH1 ARG C 52 -11.533 10.657 -3.516 1.00 3.97 N ATOM 760 NH2 ARG C 52 -11.199 12.391 -2.049 1.00 4.55 N ATOM 0 H ARG C 52 -6.797 8.320 -0.139 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.071 10.085 -0.631 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.959 7.650 -1.290 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -8.923 7.235 0.412 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -11.176 6.957 -0.303 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -11.146 8.410 0.676 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -10.942 8.464 -2.357 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -12.474 8.534 -1.508 1.00 1.99 H new ATOM 0 HE ARG C 52 -11.092 10.588 -0.331 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.637 9.658 -3.696 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -11.585 11.323 -4.287 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -11.045 12.729 -1.099 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -11.252 13.053 -2.823 1.00 4.55 H new ATOM 774 N MET C 53 -7.795 9.715 2.249 1.00 0.86 N ATOM 775 CA MET C 53 -7.833 10.010 3.687 1.00 1.07 C ATOM 776 C MET C 53 -8.703 9.000 4.429 1.00 1.75 C ATOM 777 O MET C 53 -9.243 9.297 5.498 1.00 2.25 O ATOM 778 CB MET C 53 -8.327 11.438 3.947 1.00 1.66 C ATOM 779 CG MET C 53 -7.377 12.514 3.441 1.00 2.21 C ATOM 780 SD MET C 53 -7.949 14.186 3.805 1.00 3.38 S ATOM 781 CE MET C 53 -7.935 14.175 5.597 1.00 3.99 C ATOM 0 H MET C 53 -6.858 9.513 1.899 1.00 0.86 H new ATOM 0 HA MET C 53 -6.815 9.930 4.067 1.00 1.07 H new ATOM 0 HB2 MET C 53 -9.298 11.570 3.470 1.00 1.66 H new ATOM 0 HB3 MET C 53 -8.477 11.572 5.018 1.00 1.66 H new ATOM 0 HG2 MET C 53 -6.395 12.365 3.891 1.00 2.21 H new ATOM 0 HG3 MET C 53 -7.253 12.405 2.364 1.00 2.21 H new ATOM 0 HE1 MET C 53 -7.530 15.118 5.963 1.00 3.99 H new ATOM 0 HE2 MET C 53 -8.952 14.048 5.968 1.00 3.99 H new ATOM 0 HE3 MET C 53 -7.315 13.352 5.951 1.00 3.99 H new ATOM 791 N LYS C 54 -8.807 7.801 3.855 1.00 2.39 N ATOM 792 CA LYS C 54 -9.644 6.727 4.383 1.00 3.47 C ATOM 793 C LYS C 54 -11.118 7.119 4.417 1.00 4.06 C ATOM 794 O LYS C 54 -11.491 8.241 4.066 1.00 4.54 O ATOM 795 CB LYS C 54 -9.186 6.307 5.782 1.00 4.30 C ATOM 796 CG LYS C 54 -7.861 5.558 5.799 1.00 4.89 C ATOM 797 CD LYS C 54 -7.465 5.148 7.210 1.00 5.90 C ATOM 798 CE LYS C 54 -8.538 4.295 7.879 1.00 6.69 C ATOM 799 NZ LYS C 54 -8.840 3.061 7.106 1.00 7.40 N ATOM 0 H LYS C 54 -8.307 7.547 3.003 1.00 2.39 H new ATOM 0 HA LYS C 54 -9.533 5.880 3.705 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -9.098 7.196 6.407 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -9.954 5.677 6.231 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -7.936 4.671 5.170 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -7.081 6.188 5.371 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -6.528 4.592 7.177 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -7.285 6.040 7.810 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -8.209 4.022 8.882 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -9.449 4.883 7.991 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -9.471 2.449 7.662 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -9.305 3.317 6.211 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -7.955 2.553 6.904 1.00 7.40 H new ATOM 813 N GLU C 55 -11.958 6.179 4.822 1.00 4.51 N ATOM 814 CA GLU C 55 -13.377 6.438 4.972 1.00 5.50 C ATOM 815 C GLU C 55 -13.983 5.476 5.984 1.00 6.29 C ATOM 816 O GLU C 55 -14.014 4.261 5.764 1.00 6.66 O ATOM 817 CB GLU C 55 -14.104 6.309 3.631 1.00 5.86 C ATOM 818 CG GLU C 55 -15.570 6.703 3.705 1.00 6.37 C ATOM 819 CD GLU C 55 -16.341 6.356 2.451 1.00 7.01 C ATOM 820 OE1 GLU C 55 -16.314 7.156 1.492 1.00 7.46 O ATOM 821 OE2 GLU C 55 -16.969 5.279 2.411 1.00 7.31 O ATOM 0 H GLU C 55 -11.677 5.226 5.053 1.00 4.51 H new ATOM 0 HA GLU C 55 -13.497 7.460 5.331 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -13.603 6.934 2.892 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -14.028 5.279 3.281 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -16.031 6.205 4.558 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -15.643 7.776 3.884 1.00 6.37 H new ATOM 828 N SER C 56 -14.450 6.021 7.093 1.00 6.83 N ATOM 829 CA SER C 56 -15.073 5.229 8.135 1.00 7.85 C ATOM 830 C SER C 56 -15.977 6.122 8.980 1.00 8.84 C ATOM 831 O SER C 56 -15.477 6.749 9.937 1.00 9.19 O ATOM 832 CB SER C 56 -14.004 4.554 9.004 1.00 8.01 C ATOM 833 OG SER C 56 -14.569 3.560 9.843 1.00 8.31 O ATOM 834 OXT SER C 56 -17.182 6.219 8.661 1.00 9.43 O ATOM 0 H SER C 56 -14.408 7.020 7.295 1.00 6.83 H new ATOM 0 HA SER C 56 -15.679 4.445 7.680 1.00 7.85 H new ATOM 0 HB2 SER C 56 -13.245 4.104 8.365 1.00 8.01 H new ATOM 0 HB3 SER C 56 -13.502 5.305 9.614 1.00 8.01 H new ATOM 0 HG SER C 56 -13.863 3.147 10.383 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.619 8.443 -2.675 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.185 -4.301 0.925 1.00 0.33 ZN