USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 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 Single : A 7 LYS NZ :NH3+ -178:sc= 1.05 (180deg=1.03) USER MOD Single : A 17 SER OG : rot 86:sc= 1.46 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 1.02 K(o=1,f=-11!) USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0562) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.0615 X(o=-0.062,f=-0.34) USER MOD Single : A 44 THR OG1 : rot -55:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 174:sc= -0.0188 USER MOD Single : A 50 SER OG : rot 180:sc= 0.127 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -99:sc= 1.26 USER MOD Single : A 57 ASN : amide:sc= 0.743 K(o=0.74,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -5.127 8.449 5.647 1.00 2.89 N ATOM 37 CA ARG A 3 -5.895 8.175 4.445 1.00 3.05 C ATOM 38 C ARG A 3 -5.117 7.213 3.571 1.00 2.67 C ATOM 39 O ARG A 3 -3.902 7.344 3.473 1.00 2.81 O ATOM 40 CB ARG A 3 -6.262 9.489 3.747 1.00 4.08 C ATOM 41 CG ARG A 3 -7.446 9.424 2.768 1.00 5.39 C ATOM 42 CD ARG A 3 -7.097 8.967 1.341 1.00 6.63 C ATOM 43 NE ARG A 3 -7.667 7.645 1.008 1.00 8.02 N ATOM 44 CZ ARG A 3 -8.886 7.433 0.477 1.00 9.68 C ATOM 45 NH1 ARG A 3 -9.697 8.458 0.251 1.00 10.20 N ATOM 46 NH2 ARG A 3 -9.265 6.199 0.143 1.00 11.17 N ATOM 0 HA ARG A 3 -6.841 7.691 4.686 1.00 3.05 H new ATOM 0 HB2 ARG A 3 -6.488 10.232 4.511 1.00 4.08 H new ATOM 0 HB3 ARG A 3 -5.387 9.846 3.204 1.00 4.08 H new ATOM 0 HG2 ARG A 3 -8.196 8.746 3.175 1.00 5.39 H new ATOM 0 HG3 ARG A 3 -7.905 10.411 2.713 1.00 5.39 H new ATOM 0 HD2 ARG A 3 -7.463 9.706 0.628 1.00 6.63 H new ATOM 0 HD3 ARG A 3 -6.013 8.928 1.232 1.00 6.63 H new ATOM 0 HE ARG A 3 -7.089 6.826 1.196 1.00 8.02 H new ATOM 0 HH11 ARG A 3 -9.397 9.406 0.479 1.00 10.20 H new ATOM 0 HH12 ARG A 3 -10.621 8.298 -0.151 1.00 10.20 H new ATOM 0 HH21 ARG A 3 -8.631 5.414 0.290 1.00 11.17 H new ATOM 0 HH22 ARG A 3 -10.189 6.041 -0.259 1.00 11.17 H new ATOM 60 N LEU A 4 -5.814 6.295 2.896 1.00 2.61 N ATOM 61 CA LEU A 4 -5.211 5.230 2.094 1.00 2.48 C ATOM 62 C LEU A 4 -4.215 5.716 1.033 1.00 2.25 C ATOM 63 O LEU A 4 -3.572 4.902 0.389 1.00 2.76 O ATOM 64 CB LEU A 4 -6.261 4.345 1.402 1.00 2.75 C ATOM 65 CG LEU A 4 -7.453 3.949 2.277 1.00 3.20 C ATOM 66 CD1 LEU A 4 -8.342 2.929 1.550 1.00 3.42 C ATOM 67 CD2 LEU A 4 -6.980 3.359 3.603 1.00 3.05 C ATOM 0 H LEU A 4 -6.834 6.272 2.892 1.00 2.61 H new ATOM 0 HA LEU A 4 -4.658 4.648 2.831 1.00 2.48 H new ATOM 0 HB2 LEU A 4 -6.634 4.870 0.523 1.00 2.75 H new ATOM 0 HB3 LEU A 4 -5.772 3.437 1.048 1.00 2.75 H new ATOM 0 HG LEU A 4 -8.033 4.850 2.477 1.00 3.20 H new ATOM 0 HD11 LEU A 4 -9.184 2.660 2.188 1.00 3.42 H new ATOM 0 HD12 LEU A 4 -8.714 3.366 0.623 1.00 3.42 H new ATOM 0 HD13 LEU A 4 -7.760 2.036 1.322 1.00 3.42 H new ATOM 0 HD21 LEU A 4 -7.844 3.085 4.208 1.00 3.05 H new ATOM 0 HD22 LEU A 4 -6.375 2.473 3.412 1.00 3.05 H new ATOM 0 HD23 LEU A 4 -6.382 4.098 4.137 1.00 3.05 H new ATOM 79 N CYS A 5 -4.141 7.021 0.770 1.00 1.90 N ATOM 80 CA CYS A 5 -3.079 7.562 -0.050 1.00 1.75 C ATOM 81 C CYS A 5 -1.761 7.525 0.722 1.00 1.57 C ATOM 82 O CYS A 5 -0.809 6.875 0.304 1.00 1.38 O ATOM 83 CB CYS A 5 -3.408 8.993 -0.466 1.00 1.87 C ATOM 84 SG CYS A 5 -1.976 9.724 -1.278 1.00 2.02 S ATOM 0 H CYS A 5 -4.805 7.713 1.116 1.00 1.90 H new ATOM 0 HA CYS A 5 -2.981 6.955 -0.950 1.00 1.75 H new ATOM 0 HB2 CYS A 5 -4.265 9.000 -1.140 1.00 1.87 H new ATOM 0 HB3 CYS A 5 -3.685 9.583 0.408 1.00 1.87 H new ATOM 89 N ILE A 6 -1.701 8.222 1.855 1.00 1.80 N ATOM 90 CA ILE A 6 -0.558 8.249 2.730 1.00 1.81 C ATOM 91 C ILE A 6 -0.332 6.827 3.237 1.00 1.98 C ATOM 92 O ILE A 6 -1.297 6.194 3.646 1.00 2.76 O ATOM 93 CB ILE A 6 -0.931 9.175 3.901 1.00 2.31 C ATOM 94 CG1 ILE A 6 -1.140 10.637 3.484 1.00 2.39 C ATOM 95 CG2 ILE A 6 0.202 9.173 4.934 1.00 2.89 C ATOM 96 CD1 ILE A 6 -2.326 10.967 2.583 1.00 2.92 C ATOM 0 H ILE A 6 -2.475 8.796 2.188 1.00 1.80 H new ATOM 0 HA ILE A 6 0.346 8.604 2.236 1.00 1.81 H new ATOM 0 HB ILE A 6 -1.869 8.787 4.299 1.00 2.31 H new ATOM 0 HG12 ILE A 6 -1.236 11.232 4.392 1.00 2.39 H new ATOM 0 HG13 ILE A 6 -0.234 10.972 2.978 1.00 2.39 H new ATOM 0 HG21 ILE A 6 -0.061 9.829 5.764 1.00 2.89 H new ATOM 0 HG22 ILE A 6 0.353 8.160 5.306 1.00 2.89 H new ATOM 0 HG23 ILE A 6 1.120 9.529 4.467 1.00 2.89 H new ATOM 0 HD11 ILE A 6 -2.339 12.037 2.377 1.00 2.92 H new ATOM 0 HD12 ILE A 6 -2.235 10.418 1.646 1.00 2.92 H new ATOM 0 HD13 ILE A 6 -3.252 10.682 3.082 1.00 2.92 H new ATOM 108 N LYS A 7 0.902 6.326 3.256 1.00 1.70 N ATOM 109 CA LYS A 7 1.227 5.075 3.939 1.00 1.99 C ATOM 110 C LYS A 7 1.095 5.321 5.450 1.00 2.76 C ATOM 111 O LYS A 7 1.919 6.059 5.991 1.00 2.72 O ATOM 112 CB LYS A 7 2.666 4.674 3.557 1.00 1.91 C ATOM 113 CG LYS A 7 3.181 3.359 4.177 1.00 2.19 C ATOM 114 CD LYS A 7 4.681 3.228 3.858 1.00 3.14 C ATOM 115 CE LYS A 7 5.386 1.974 4.412 1.00 2.97 C ATOM 116 NZ LYS A 7 6.844 2.043 4.233 1.00 4.31 N ATOM 0 H LYS A 7 1.699 6.772 2.802 1.00 1.70 H new ATOM 0 HA LYS A 7 0.557 4.265 3.651 1.00 1.99 H new ATOM 0 HB2 LYS A 7 2.724 4.590 2.472 1.00 1.91 H new ATOM 0 HB3 LYS A 7 3.338 5.480 3.850 1.00 1.91 H new ATOM 0 HG2 LYS A 7 3.021 3.360 5.255 1.00 2.19 H new ATOM 0 HG3 LYS A 7 2.632 2.508 3.774 1.00 2.19 H new ATOM 0 HD2 LYS A 7 4.804 3.240 2.775 1.00 3.14 H new ATOM 0 HD3 LYS A 7 5.192 4.109 4.246 1.00 3.14 H new ATOM 0 HE2 LYS A 7 5.155 1.865 5.472 1.00 2.97 H new ATOM 0 HE3 LYS A 7 5.000 1.088 3.909 1.00 2.97 H new ATOM 0 HZ1 LYS A 7 7.279 1.167 4.587 1.00 4.31 H new ATOM 0 HZ2 LYS A 7 7.065 2.155 3.223 1.00 4.31 H new ATOM 0 HZ3 LYS A 7 7.221 2.855 4.762 1.00 4.31 H new ATOM 130 N PRO A 8 0.096 4.773 6.165 1.00 4.29 N ATOM 131 CA PRO A 8 0.204 4.679 7.610 1.00 5.30 C ATOM 132 C PRO A 8 1.152 3.515 7.878 1.00 4.97 C ATOM 133 O PRO A 8 1.239 2.629 7.029 1.00 5.91 O ATOM 134 CB PRO A 8 -1.201 4.319 8.089 1.00 7.29 C ATOM 135 CG PRO A 8 -1.717 3.419 6.963 1.00 7.40 C ATOM 136 CD PRO A 8 -0.982 3.903 5.707 1.00 5.50 C ATOM 0 HA PRO A 8 0.565 5.584 8.100 1.00 5.30 H new ATOM 0 HB2 PRO A 8 -1.182 3.799 9.047 1.00 7.29 H new ATOM 0 HB3 PRO A 8 -1.824 5.204 8.219 1.00 7.29 H new ATOM 0 HG2 PRO A 8 -1.504 2.370 7.166 1.00 7.40 H new ATOM 0 HG3 PRO A 8 -2.797 3.509 6.848 1.00 7.40 H new ATOM 0 HD2 PRO A 8 -0.586 3.060 5.141 1.00 5.50 H new ATOM 0 HD3 PRO A 8 -1.660 4.441 5.045 1.00 5.50 H new ATOM 144 N ARG A 9 1.812 3.465 9.038 1.00 4.42 N ATOM 145 CA ARG A 9 2.512 2.267 9.453 1.00 4.76 C ATOM 146 C ARG A 9 3.861 2.272 8.745 1.00 3.45 C ATOM 147 O ARG A 9 3.950 2.164 7.528 1.00 4.43 O ATOM 148 CB ARG A 9 1.676 0.999 9.219 1.00 6.41 C ATOM 149 CG ARG A 9 2.025 -0.182 10.125 1.00 7.79 C ATOM 150 CD ARG A 9 1.173 -0.276 11.397 1.00 8.85 C ATOM 151 NE ARG A 9 1.390 0.844 12.312 1.00 8.60 N ATOM 152 CZ ARG A 9 2.322 0.846 13.273 1.00 9.12 C ATOM 153 NH1 ARG A 9 3.279 -0.081 13.281 1.00 9.75 N ATOM 154 NH2 ARG A 9 2.292 1.774 14.226 1.00 9.46 N ATOM 0 H ARG A 9 1.871 4.241 9.697 1.00 4.42 H new ATOM 0 HA ARG A 9 2.681 2.261 10.530 1.00 4.76 H new ATOM 0 HB2 ARG A 9 0.623 1.245 9.358 1.00 6.41 H new ATOM 0 HB3 ARG A 9 1.796 0.689 8.181 1.00 6.41 H new ATOM 0 HG2 ARG A 9 1.912 -1.106 9.557 1.00 7.79 H new ATOM 0 HG3 ARG A 9 3.075 -0.109 10.410 1.00 7.79 H new ATOM 0 HD2 ARG A 9 0.119 -0.314 11.120 1.00 8.85 H new ATOM 0 HD3 ARG A 9 1.401 -1.209 11.913 1.00 8.85 H new ATOM 0 HE ARG A 9 0.799 1.669 12.212 1.00 8.60 H new ATOM 0 HH11 ARG A 9 3.303 -0.795 12.553 1.00 9.75 H new ATOM 0 HH12 ARG A 9 3.987 -0.076 14.015 1.00 9.75 H new ATOM 0 HH21 ARG A 9 1.559 2.483 14.224 1.00 9.46 H new ATOM 0 HH22 ARG A 9 3.002 1.776 14.958 1.00 9.46 H new ATOM 168 N ASP A 10 4.910 2.505 9.518 1.00 2.37 N ATOM 169 CA ASP A 10 6.295 2.438 9.079 1.00 2.31 C ATOM 170 C ASP A 10 6.591 1.237 8.170 1.00 2.35 C ATOM 171 O ASP A 10 7.358 1.419 7.224 1.00 3.57 O ATOM 172 CB ASP A 10 7.285 2.628 10.243 1.00 3.31 C ATOM 173 CG ASP A 10 6.919 2.005 11.576 1.00 3.90 C ATOM 174 OD1 ASP A 10 5.733 2.031 11.969 1.00 4.39 O ATOM 175 OD2 ASP A 10 7.851 1.655 12.326 1.00 4.85 O ATOM 0 H ASP A 10 4.817 2.755 10.503 1.00 2.37 H new ATOM 0 HA ASP A 10 6.458 3.296 8.427 1.00 2.31 H new ATOM 0 HB2 ASP A 10 8.249 2.224 9.935 1.00 3.31 H new ATOM 0 HB3 ASP A 10 7.423 3.698 10.397 1.00 3.31 H new ATOM 180 N TRP A 11 5.971 0.070 8.408 1.00 1.88 N ATOM 181 CA TRP A 11 5.748 -1.016 7.440 1.00 1.72 C ATOM 182 C TRP A 11 6.851 -1.103 6.376 1.00 1.80 C ATOM 183 O TRP A 11 6.815 -0.431 5.345 1.00 2.61 O ATOM 184 CB TRP A 11 4.324 -0.854 6.868 1.00 1.79 C ATOM 185 CG TRP A 11 3.763 -1.827 5.875 1.00 1.59 C ATOM 186 CD1 TRP A 11 4.440 -2.804 5.234 1.00 1.62 C ATOM 187 CD2 TRP A 11 2.414 -1.849 5.312 1.00 1.50 C ATOM 188 NE1 TRP A 11 3.624 -3.418 4.310 1.00 1.58 N ATOM 189 CE2 TRP A 11 2.382 -2.828 4.280 1.00 1.41 C ATOM 190 CE3 TRP A 11 1.220 -1.119 5.530 1.00 1.64 C ATOM 191 CZ2 TRP A 11 1.258 -3.021 3.475 1.00 1.34 C ATOM 192 CZ3 TRP A 11 0.053 -1.402 4.791 1.00 1.55 C ATOM 193 CH2 TRP A 11 0.093 -2.289 3.717 1.00 1.36 C ATOM 0 H TRP A 11 5.592 -0.153 9.328 1.00 1.88 H new ATOM 0 HA TRP A 11 5.813 -1.983 7.939 1.00 1.72 H new ATOM 0 HB2 TRP A 11 3.641 -0.839 7.718 1.00 1.79 H new ATOM 0 HB3 TRP A 11 4.279 0.132 6.406 1.00 1.79 H new ATOM 0 HD1 TRP A 11 5.471 -3.066 5.419 1.00 1.62 H new ATOM 0 HE1 TRP A 11 3.904 -4.206 3.725 1.00 1.58 H new ATOM 0 HE3 TRP A 11 1.203 -0.335 6.272 1.00 1.64 H new ATOM 0 HZ2 TRP A 11 1.289 -3.736 2.666 1.00 1.34 H new ATOM 0 HZ3 TRP A 11 -0.879 -0.928 5.059 1.00 1.55 H new ATOM 0 HH2 TRP A 11 -0.769 -2.409 3.077 1.00 1.36 H new ATOM 204 N ILE A 12 7.825 -1.981 6.591 1.00 1.82 N ATOM 205 CA ILE A 12 9.109 -2.070 5.995 1.00 2.17 C ATOM 206 C ILE A 12 9.012 -2.838 4.650 1.00 2.44 C ATOM 207 O ILE A 12 9.996 -3.330 4.105 1.00 3.74 O ATOM 208 CB ILE A 12 10.017 -2.590 7.152 1.00 2.67 C ATOM 209 CG1 ILE A 12 11.007 -3.600 6.650 1.00 4.15 C ATOM 210 CG2 ILE A 12 9.353 -3.090 8.433 1.00 1.94 C ATOM 211 CD1 ILE A 12 12.143 -3.998 7.588 1.00 4.43 C ATOM 0 H ILE A 12 7.694 -2.727 7.274 1.00 1.82 H new ATOM 0 HA ILE A 12 9.573 -1.150 5.640 1.00 2.17 H new ATOM 0 HB ILE A 12 10.508 -1.673 7.478 1.00 2.67 H new ATOM 0 HG12 ILE A 12 10.459 -4.504 6.382 1.00 4.15 H new ATOM 0 HG13 ILE A 12 11.449 -3.211 5.732 1.00 4.15 H new ATOM 0 HG21 ILE A 12 10.119 -3.416 9.137 1.00 1.94 H new ATOM 0 HG22 ILE A 12 8.770 -2.284 8.879 1.00 1.94 H new ATOM 0 HG23 ILE A 12 8.695 -3.927 8.199 1.00 1.94 H new ATOM 0 HD11 ILE A 12 12.780 -4.733 7.096 1.00 4.43 H new ATOM 0 HD12 ILE A 12 12.733 -3.117 7.840 1.00 4.43 H new ATOM 0 HD13 ILE A 12 11.728 -4.429 8.499 1.00 4.43 H new ATOM 223 N ASP A 13 7.816 -2.886 4.053 1.00 1.69 N ATOM 224 CA ASP A 13 7.485 -3.681 2.877 1.00 1.88 C ATOM 225 C ASP A 13 8.274 -4.997 2.797 1.00 1.60 C ATOM 226 O ASP A 13 8.839 -5.349 1.764 1.00 2.17 O ATOM 227 CB ASP A 13 7.539 -2.807 1.619 1.00 2.65 C ATOM 228 CG ASP A 13 8.900 -2.256 1.267 1.00 3.49 C ATOM 229 OD1 ASP A 13 9.232 -1.149 1.743 1.00 3.85 O ATOM 230 OD2 ASP A 13 9.586 -2.853 0.418 1.00 4.63 O ATOM 0 H ASP A 13 7.021 -2.346 4.395 1.00 1.69 H new ATOM 0 HA ASP A 13 6.454 -4.025 2.965 1.00 1.88 H new ATOM 0 HB2 ASP A 13 7.174 -3.393 0.775 1.00 2.65 H new ATOM 0 HB3 ASP A 13 6.851 -1.972 1.748 1.00 2.65 H new ATOM 235 N GLU A 14 8.288 -5.720 3.917 1.00 1.23 N ATOM 236 CA GLU A 14 9.101 -6.907 4.119 1.00 1.42 C ATOM 237 C GLU A 14 8.500 -8.119 3.401 1.00 1.18 C ATOM 238 O GLU A 14 9.095 -8.632 2.458 1.00 1.42 O ATOM 239 CB GLU A 14 9.321 -7.154 5.626 1.00 2.06 C ATOM 240 CG GLU A 14 8.335 -6.439 6.572 1.00 3.37 C ATOM 241 CD GLU A 14 8.630 -6.735 8.029 1.00 4.63 C ATOM 242 OE1 GLU A 14 9.639 -7.419 8.303 1.00 4.72 O ATOM 243 OE2 GLU A 14 7.887 -6.224 8.886 1.00 6.06 O ATOM 0 H GLU A 14 7.716 -5.485 4.728 1.00 1.23 H new ATOM 0 HA GLU A 14 10.082 -6.744 3.672 1.00 1.42 H new ATOM 0 HB2 GLU A 14 9.261 -8.226 5.812 1.00 2.06 H new ATOM 0 HB3 GLU A 14 10.333 -6.842 5.883 1.00 2.06 H new ATOM 0 HG2 GLU A 14 8.386 -5.363 6.403 1.00 3.37 H new ATOM 0 HG3 GLU A 14 7.317 -6.751 6.338 1.00 3.37 H new ATOM 250 N CYS A 15 7.329 -8.562 3.861 1.00 1.09 N ATOM 251 CA CYS A 15 6.646 -9.775 3.400 1.00 1.00 C ATOM 252 C CYS A 15 6.479 -9.828 1.882 1.00 1.05 C ATOM 253 O CYS A 15 6.528 -8.795 1.215 1.00 1.12 O ATOM 254 CB CYS A 15 5.271 -9.898 4.065 1.00 1.10 C ATOM 255 SG CYS A 15 5.273 -10.728 5.658 1.00 2.25 S ATOM 0 H CYS A 15 6.811 -8.071 4.590 1.00 1.09 H new ATOM 0 HA CYS A 15 7.282 -10.612 3.688 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.855 -8.899 4.193 1.00 1.10 H new ATOM 0 HB3 CYS A 15 4.605 -10.437 3.392 1.00 1.10 H new ATOM 260 N ASP A 16 6.272 -11.030 1.335 1.00 1.21 N ATOM 261 CA ASP A 16 6.044 -11.270 -0.090 1.00 1.34 C ATOM 262 C ASP A 16 4.565 -11.568 -0.334 1.00 1.17 C ATOM 263 O ASP A 16 3.763 -11.598 0.598 1.00 1.13 O ATOM 264 CB ASP A 16 6.907 -12.440 -0.579 1.00 1.88 C ATOM 265 CG ASP A 16 8.379 -12.125 -0.526 1.00 2.53 C ATOM 266 OD1 ASP A 16 8.829 -11.246 -1.288 1.00 2.82 O ATOM 267 OD2 ASP A 16 9.088 -12.793 0.249 1.00 3.70 O ATOM 0 H ASP A 16 6.258 -11.886 1.889 1.00 1.21 H new ATOM 0 HA ASP A 16 6.325 -10.377 -0.648 1.00 1.34 H new ATOM 0 HB2 ASP A 16 6.703 -13.319 0.032 1.00 1.88 H new ATOM 0 HB3 ASP A 16 6.628 -12.692 -1.602 1.00 1.88 H new ATOM 272 N SER A 17 4.185 -11.817 -1.591 1.00 1.27 N ATOM 273 CA SER A 17 2.818 -12.217 -1.889 1.00 1.34 C ATOM 274 C SER A 17 2.525 -13.541 -1.200 1.00 1.57 C ATOM 275 O SER A 17 3.393 -14.408 -1.118 1.00 1.74 O ATOM 276 CB SER A 17 2.570 -12.344 -3.396 1.00 1.54 C ATOM 277 OG SER A 17 1.185 -12.402 -3.701 1.00 3.39 O ATOM 0 H SER A 17 4.798 -11.749 -2.403 1.00 1.27 H new ATOM 0 HA SER A 17 2.149 -11.441 -1.517 1.00 1.34 H new ATOM 0 HB2 SER A 17 3.020 -11.495 -3.911 1.00 1.54 H new ATOM 0 HB3 SER A 17 3.062 -13.241 -3.771 1.00 1.54 H new ATOM 0 HG SER A 17 0.828 -11.492 -3.773 1.00 3.39 H new ATOM 283 N ASN A 18 1.280 -13.709 -0.766 1.00 1.81 N ATOM 284 CA ASN A 18 0.804 -14.937 -0.143 1.00 2.12 C ATOM 285 C ASN A 18 1.452 -15.137 1.230 1.00 1.78 C ATOM 286 O ASN A 18 1.513 -16.261 1.729 1.00 1.73 O ATOM 287 CB ASN A 18 1.052 -16.144 -1.065 1.00 2.53 C ATOM 288 CG ASN A 18 -0.054 -17.184 -0.953 1.00 3.51 C ATOM 289 OD1 ASN A 18 -0.095 -17.986 -0.025 1.00 3.81 O ATOM 290 ND2 ASN A 18 -0.946 -17.209 -1.935 1.00 4.99 N ATOM 0 H ASN A 18 0.564 -12.986 -0.839 1.00 1.81 H new ATOM 0 HA ASN A 18 -0.272 -14.852 0.011 1.00 2.12 H new ATOM 0 HB2 ASN A 18 1.125 -15.802 -2.098 1.00 2.53 H new ATOM 0 HB3 ASN A 18 2.008 -16.603 -0.812 1.00 2.53 H new ATOM 0 HD21 ASN A 18 -1.690 -17.907 -1.931 1.00 4.99 H new ATOM 0 HD22 ASN A 18 -0.888 -16.530 -2.694 1.00 4.99 H new ATOM 297 N GLU A 19 1.964 -14.066 1.843 1.00 1.94 N ATOM 298 CA GLU A 19 2.642 -14.095 3.124 1.00 1.67 C ATOM 299 C GLU A 19 2.193 -12.865 3.903 1.00 1.69 C ATOM 300 O GLU A 19 2.423 -11.744 3.462 1.00 2.43 O ATOM 301 CB GLU A 19 4.164 -14.122 2.902 1.00 1.66 C ATOM 302 CG GLU A 19 4.800 -15.222 3.754 1.00 2.13 C ATOM 303 CD GLU A 19 6.263 -15.386 3.430 1.00 2.57 C ATOM 304 OE1 GLU A 19 7.030 -14.428 3.618 1.00 3.17 O ATOM 305 OE2 GLU A 19 6.623 -16.495 2.984 1.00 3.88 O ATOM 0 H GLU A 19 1.912 -13.130 1.441 1.00 1.94 H new ATOM 0 HA GLU A 19 2.391 -14.989 3.695 1.00 1.67 H new ATOM 0 HB2 GLU A 19 4.383 -14.295 1.848 1.00 1.66 H new ATOM 0 HB3 GLU A 19 4.595 -13.155 3.162 1.00 1.66 H new ATOM 0 HG2 GLU A 19 4.684 -14.980 4.810 1.00 2.13 H new ATOM 0 HG3 GLU A 19 4.279 -16.164 3.584 1.00 2.13 H new ATOM 312 N GLY A 20 1.525 -13.069 5.038 1.00 1.83 N ATOM 313 CA GLY A 20 0.998 -11.981 5.841 1.00 2.28 C ATOM 314 C GLY A 20 -0.160 -11.293 5.127 1.00 1.79 C ATOM 315 O GLY A 20 -1.324 -11.530 5.450 1.00 2.82 O ATOM 0 H GLY A 20 1.337 -13.995 5.421 1.00 1.83 H new ATOM 0 HA2 GLY A 20 0.661 -12.364 6.804 1.00 2.28 H new ATOM 0 HA3 GLY A 20 1.787 -11.257 6.044 1.00 2.28 H new ATOM 319 N GLY A 21 0.161 -10.448 4.162 1.00 1.23 N ATOM 320 CA GLY A 21 -0.768 -9.531 3.557 1.00 1.09 C ATOM 321 C GLY A 21 -1.254 -9.996 2.193 1.00 1.05 C ATOM 322 O GLY A 21 -1.031 -11.132 1.771 1.00 1.34 O ATOM 0 H GLY A 21 1.102 -10.385 3.773 1.00 1.23 H new ATOM 0 HA2 GLY A 21 -1.625 -9.401 4.218 1.00 1.09 H new ATOM 0 HA3 GLY A 21 -0.293 -8.555 3.455 1.00 1.09 H new ATOM 326 N GLU A 22 -1.884 -9.059 1.486 1.00 1.17 N ATOM 327 CA GLU A 22 -2.056 -9.049 0.048 1.00 1.41 C ATOM 328 C GLU A 22 -1.361 -7.787 -0.463 1.00 1.18 C ATOM 329 O GLU A 22 -0.791 -7.034 0.328 1.00 0.99 O ATOM 330 CB GLU A 22 -3.545 -9.001 -0.287 1.00 1.99 C ATOM 331 CG GLU A 22 -4.278 -10.224 0.262 1.00 2.37 C ATOM 332 CD GLU A 22 -5.688 -10.239 -0.261 1.00 2.64 C ATOM 333 OE1 GLU A 22 -5.866 -10.471 -1.475 1.00 3.50 O ATOM 334 OE2 GLU A 22 -6.604 -9.925 0.519 1.00 2.93 O ATOM 0 H GLU A 22 -2.308 -8.246 1.932 1.00 1.17 H new ATOM 0 HA GLU A 22 -1.634 -9.942 -0.413 1.00 1.41 H new ATOM 0 HB2 GLU A 22 -3.984 -8.094 0.129 1.00 1.99 H new ATOM 0 HB3 GLU A 22 -3.675 -8.951 -1.368 1.00 1.99 H new ATOM 0 HG2 GLU A 22 -3.759 -11.136 -0.034 1.00 2.37 H new ATOM 0 HG3 GLU A 22 -4.283 -10.200 1.352 1.00 2.37 H new ATOM 341 N ARG A 23 -1.417 -7.545 -1.771 1.00 1.26 N ATOM 342 CA ARG A 23 -0.839 -6.339 -2.337 1.00 1.07 C ATOM 343 C ARG A 23 -1.668 -5.135 -1.898 1.00 0.91 C ATOM 344 O ARG A 23 -2.886 -5.242 -1.739 1.00 1.01 O ATOM 345 CB ARG A 23 -0.751 -6.433 -3.870 1.00 1.21 C ATOM 346 CG ARG A 23 0.685 -6.208 -4.358 1.00 1.43 C ATOM 347 CD ARG A 23 0.779 -6.528 -5.855 1.00 2.07 C ATOM 348 NE ARG A 23 2.155 -6.618 -6.361 1.00 2.62 N ATOM 349 CZ ARG A 23 2.451 -7.193 -7.539 1.00 3.07 C ATOM 350 NH1 ARG A 23 1.467 -7.560 -8.360 1.00 2.98 N ATOM 351 NH2 ARG A 23 3.717 -7.429 -7.860 1.00 4.39 N ATOM 0 H ARG A 23 -1.855 -8.167 -2.451 1.00 1.26 H new ATOM 0 HA ARG A 23 0.180 -6.221 -1.969 1.00 1.07 H new ATOM 0 HB2 ARG A 23 -1.100 -7.412 -4.197 1.00 1.21 H new ATOM 0 HB3 ARG A 23 -1.411 -5.692 -4.321 1.00 1.21 H new ATOM 0 HG2 ARG A 23 0.983 -5.175 -4.178 1.00 1.43 H new ATOM 0 HG3 ARG A 23 1.373 -6.841 -3.797 1.00 1.43 H new ATOM 0 HD2 ARG A 23 0.270 -7.472 -6.047 1.00 2.07 H new ATOM 0 HD3 ARG A 23 0.246 -5.759 -6.415 1.00 2.07 H new ATOM 0 HE ARG A 23 2.912 -6.230 -5.798 1.00 2.62 H new ATOM 0 HH11 ARG A 23 0.495 -7.404 -8.093 1.00 2.98 H new ATOM 0 HH12 ARG A 23 1.686 -7.997 -9.255 1.00 2.98 H new ATOM 0 HH21 ARG A 23 4.463 -7.174 -7.213 1.00 4.39 H new ATOM 0 HH22 ARG A 23 3.944 -7.865 -8.754 1.00 4.39 H new ATOM 365 N ALA A 24 -1.026 -3.984 -1.740 1.00 0.84 N ATOM 366 CA ALA A 24 -1.697 -2.728 -1.456 1.00 0.71 C ATOM 367 C ALA A 24 -0.885 -1.593 -2.076 1.00 0.60 C ATOM 368 O ALA A 24 0.312 -1.767 -2.315 1.00 0.82 O ATOM 369 CB ALA A 24 -1.861 -2.580 0.058 1.00 0.89 C ATOM 0 H ALA A 24 -0.012 -3.899 -1.807 1.00 0.84 H new ATOM 0 HA ALA A 24 -2.695 -2.700 -1.893 1.00 0.71 H new ATOM 0 HB1 ALA A 24 -2.364 -1.639 0.279 1.00 0.89 H new ATOM 0 HB2 ALA A 24 -2.456 -3.409 0.442 1.00 0.89 H new ATOM 0 HB3 ALA A 24 -0.880 -2.587 0.533 1.00 0.89 H new ATOM 375 N TYR A 25 -1.540 -0.467 -2.373 1.00 0.52 N ATOM 376 CA TYR A 25 -0.983 0.659 -3.116 1.00 0.45 C ATOM 377 C TYR A 25 -1.088 1.923 -2.263 1.00 0.48 C ATOM 378 O TYR A 25 -2.188 2.261 -1.832 1.00 0.55 O ATOM 379 CB TYR A 25 -1.784 0.816 -4.417 1.00 0.45 C ATOM 380 CG TYR A 25 -1.658 -0.383 -5.337 1.00 0.51 C ATOM 381 CD1 TYR A 25 -0.556 -0.492 -6.202 1.00 0.57 C ATOM 382 CD2 TYR A 25 -2.575 -1.447 -5.248 1.00 0.67 C ATOM 383 CE1 TYR A 25 -0.402 -1.631 -7.009 1.00 0.70 C ATOM 384 CE2 TYR A 25 -2.429 -2.579 -6.066 1.00 0.82 C ATOM 385 CZ TYR A 25 -1.346 -2.666 -6.955 1.00 0.82 C ATOM 386 OH TYR A 25 -1.226 -3.729 -7.797 1.00 1.07 O ATOM 0 H TYR A 25 -2.508 -0.312 -2.091 1.00 0.52 H new ATOM 0 HA TYR A 25 0.067 0.489 -3.354 1.00 0.45 H new ATOM 0 HB2 TYR A 25 -2.835 0.972 -4.174 1.00 0.45 H new ATOM 0 HB3 TYR A 25 -1.443 1.708 -4.942 1.00 0.45 H new ATOM 0 HD1 TYR A 25 0.174 0.302 -6.246 1.00 0.57 H new ATOM 0 HD2 TYR A 25 -3.395 -1.393 -4.547 1.00 0.67 H new ATOM 0 HE1 TYR A 25 0.446 -1.710 -7.673 1.00 0.70 H new ATOM 0 HE2 TYR A 25 -3.149 -3.382 -6.011 1.00 0.82 H new ATOM 0 HH TYR A 25 -1.958 -4.360 -7.634 1.00 1.07 H new ATOM 396 N PHE A 26 0.034 2.600 -2.007 1.00 0.57 N ATOM 397 CA PHE A 26 0.109 3.819 -1.200 1.00 0.71 C ATOM 398 C PHE A 26 1.199 4.720 -1.795 1.00 0.74 C ATOM 399 O PHE A 26 1.973 4.289 -2.642 1.00 0.91 O ATOM 400 CB PHE A 26 0.385 3.509 0.277 1.00 1.14 C ATOM 401 CG PHE A 26 -0.737 2.808 1.030 1.00 1.33 C ATOM 402 CD1 PHE A 26 -0.891 1.425 0.907 1.00 1.52 C ATOM 403 CD2 PHE A 26 -1.516 3.486 1.983 1.00 2.01 C ATOM 404 CE1 PHE A 26 -1.508 0.695 1.938 1.00 1.57 C ATOM 405 CE2 PHE A 26 -2.263 2.759 2.931 1.00 2.11 C ATOM 406 CZ PHE A 26 -2.127 1.364 2.997 1.00 1.50 C ATOM 0 H PHE A 26 0.942 2.306 -2.367 1.00 0.57 H new ATOM 0 HA PHE A 26 -0.852 4.332 -1.227 1.00 0.71 H new ATOM 0 HB2 PHE A 26 1.280 2.889 0.337 1.00 1.14 H new ATOM 0 HB3 PHE A 26 0.611 4.445 0.789 1.00 1.14 H new ATOM 0 HD1 PHE A 26 -0.537 0.918 0.022 1.00 1.52 H new ATOM 0 HD2 PHE A 26 -1.542 4.566 1.989 1.00 2.01 H new ATOM 0 HE1 PHE A 26 -1.504 -0.385 1.911 1.00 1.57 H new ATOM 0 HE2 PHE A 26 -2.936 3.272 3.602 1.00 2.11 H new ATOM 0 HZ PHE A 26 -2.495 0.816 3.852 1.00 1.50 H new ATOM 416 N ARG A 27 1.224 5.992 -1.413 1.00 0.95 N ATOM 417 CA ARG A 27 2.034 7.028 -2.039 1.00 1.03 C ATOM 418 C ARG A 27 3.532 6.755 -1.934 1.00 1.10 C ATOM 419 O ARG A 27 4.000 6.295 -0.893 1.00 1.59 O ATOM 420 CB ARG A 27 1.693 8.361 -1.365 1.00 1.53 C ATOM 421 CG ARG A 27 2.434 9.562 -1.962 1.00 1.81 C ATOM 422 CD ARG A 27 1.695 10.852 -1.581 1.00 2.45 C ATOM 423 NE ARG A 27 2.598 11.993 -1.368 1.00 2.97 N ATOM 424 CZ ARG A 27 3.155 12.725 -2.345 1.00 3.16 C ATOM 425 NH1 ARG A 27 3.083 12.291 -3.603 1.00 3.18 N ATOM 426 NH2 ARG A 27 3.775 13.865 -2.054 1.00 4.27 N ATOM 0 H ARG A 27 0.664 6.340 -0.635 1.00 0.95 H new ATOM 0 HA ARG A 27 1.804 7.051 -3.104 1.00 1.03 H new ATOM 0 HB2 ARG A 27 0.619 8.533 -1.443 1.00 1.53 H new ATOM 0 HB3 ARG A 27 1.929 8.292 -0.303 1.00 1.53 H new ATOM 0 HG2 ARG A 27 3.459 9.593 -1.592 1.00 1.81 H new ATOM 0 HG3 ARG A 27 2.490 9.468 -3.046 1.00 1.81 H new ATOM 0 HD2 ARG A 27 0.983 11.102 -2.368 1.00 2.45 H new ATOM 0 HD3 ARG A 27 1.118 10.678 -0.673 1.00 2.45 H new ATOM 0 HE ARG A 27 2.817 12.247 -0.405 1.00 2.97 H new ATOM 0 HH11 ARG A 27 2.609 11.413 -3.813 1.00 3.18 H new ATOM 0 HH12 ARG A 27 3.502 12.837 -4.356 1.00 3.18 H new ATOM 0 HH21 ARG A 27 3.828 14.184 -1.087 1.00 4.27 H new ATOM 0 HH22 ARG A 27 4.198 14.420 -2.798 1.00 4.27 H new ATOM 440 N ASN A 28 4.283 7.128 -2.977 1.00 1.41 N ATOM 441 CA ASN A 28 5.720 7.352 -2.910 1.00 1.83 C ATOM 442 C ASN A 28 6.017 8.818 -3.218 1.00 1.84 C ATOM 443 O ASN A 28 5.146 9.544 -3.703 1.00 1.93 O ATOM 444 CB ASN A 28 6.475 6.379 -3.826 1.00 2.44 C ATOM 445 CG ASN A 28 6.503 6.705 -5.321 1.00 2.65 C ATOM 446 OD1 ASN A 28 6.552 7.858 -5.750 1.00 2.89 O ATOM 447 ND2 ASN A 28 6.523 5.673 -6.152 1.00 3.34 N ATOM 0 H ASN A 28 3.895 7.284 -3.907 1.00 1.41 H new ATOM 0 HA ASN A 28 6.079 7.146 -1.902 1.00 1.83 H new ATOM 0 HB2 ASN A 28 7.505 6.315 -3.475 1.00 2.44 H new ATOM 0 HB3 ASN A 28 6.034 5.389 -3.704 1.00 2.44 H new ATOM 0 HD21 ASN A 28 6.580 5.830 -7.158 1.00 3.34 H new ATOM 0 HD22 ASN A 28 6.482 4.722 -5.785 1.00 3.34 H new ATOM 454 N GLY A 29 7.242 9.251 -2.929 1.00 2.20 N ATOM 455 CA GLY A 29 7.703 10.619 -3.126 1.00 2.48 C ATOM 456 C GLY A 29 8.571 10.754 -4.376 1.00 2.16 C ATOM 457 O GLY A 29 9.271 11.751 -4.541 1.00 2.71 O ATOM 0 H GLY A 29 7.960 8.640 -2.540 1.00 2.20 H new ATOM 0 HA2 GLY A 29 6.843 11.284 -3.208 1.00 2.48 H new ATOM 0 HA3 GLY A 29 8.272 10.940 -2.253 1.00 2.48 H new ATOM 461 N LYS A 30 8.561 9.756 -5.260 1.00 1.70 N ATOM 462 CA LYS A 30 9.224 9.839 -6.553 1.00 1.89 C ATOM 463 C LYS A 30 8.294 10.554 -7.533 1.00 1.62 C ATOM 464 O LYS A 30 8.732 11.351 -8.369 1.00 2.14 O ATOM 465 CB LYS A 30 9.570 8.432 -7.065 1.00 2.45 C ATOM 466 CG LYS A 30 10.582 7.715 -6.161 1.00 3.30 C ATOM 467 CD LYS A 30 12.011 8.247 -6.360 1.00 4.03 C ATOM 468 CE LYS A 30 12.898 7.336 -7.222 1.00 4.55 C ATOM 469 NZ LYS A 30 12.275 6.885 -8.482 1.00 5.07 N ATOM 0 H LYS A 30 8.090 8.866 -5.095 1.00 1.70 H new ATOM 0 HA LYS A 30 10.154 10.399 -6.458 1.00 1.89 H new ATOM 0 HB2 LYS A 30 8.659 7.837 -7.130 1.00 2.45 H new ATOM 0 HB3 LYS A 30 9.975 8.505 -8.074 1.00 2.45 H new ATOM 0 HG2 LYS A 30 10.290 7.842 -5.118 1.00 3.30 H new ATOM 0 HG3 LYS A 30 10.561 6.645 -6.370 1.00 3.30 H new ATOM 0 HD2 LYS A 30 11.960 9.233 -6.823 1.00 4.03 H new ATOM 0 HD3 LYS A 30 12.479 8.377 -5.384 1.00 4.03 H new ATOM 0 HE2 LYS A 30 13.820 7.867 -7.458 1.00 4.55 H new ATOM 0 HE3 LYS A 30 13.175 6.460 -6.635 1.00 4.55 H new ATOM 0 HZ1 LYS A 30 12.995 6.436 -9.084 1.00 5.07 H new ATOM 0 HZ2 LYS A 30 11.523 6.199 -8.271 1.00 5.07 H new ATOM 0 HZ3 LYS A 30 11.868 7.702 -8.980 1.00 5.07 H new ATOM 483 N GLY A 31 7.006 10.230 -7.441 1.00 1.43 N ATOM 484 CA GLY A 31 5.966 10.688 -8.342 1.00 1.60 C ATOM 485 C GLY A 31 5.241 9.460 -8.864 1.00 1.31 C ATOM 486 O GLY A 31 5.176 9.215 -10.069 1.00 1.74 O ATOM 0 H GLY A 31 6.651 9.618 -6.707 1.00 1.43 H new ATOM 0 HA2 GLY A 31 5.273 11.350 -7.823 1.00 1.60 H new ATOM 0 HA3 GLY A 31 6.396 11.258 -9.165 1.00 1.60 H new ATOM 490 N GLY A 32 4.740 8.649 -7.946 1.00 1.14 N ATOM 491 CA GLY A 32 4.047 7.415 -8.228 1.00 0.97 C ATOM 492 C GLY A 32 3.470 6.946 -6.904 1.00 0.91 C ATOM 493 O GLY A 32 3.723 7.556 -5.862 1.00 1.21 O ATOM 0 H GLY A 32 4.811 8.845 -6.948 1.00 1.14 H new ATOM 0 HA2 GLY A 32 3.258 7.570 -8.964 1.00 0.97 H new ATOM 0 HA3 GLY A 32 4.728 6.671 -8.642 1.00 0.97 H new ATOM 497 N CYS A 33 2.701 5.869 -6.927 1.00 0.77 N ATOM 498 CA CYS A 33 2.433 5.149 -5.697 1.00 0.80 C ATOM 499 C CYS A 33 3.420 4.006 -5.651 1.00 0.96 C ATOM 500 O CYS A 33 3.703 3.401 -6.685 1.00 1.12 O ATOM 501 CB CYS A 33 0.988 4.672 -5.611 1.00 0.88 C ATOM 502 SG CYS A 33 -0.111 6.005 -5.110 1.00 1.04 S ATOM 0 H CYS A 33 2.262 5.483 -7.763 1.00 0.77 H new ATOM 0 HA CYS A 33 2.558 5.800 -4.832 1.00 0.80 H new ATOM 0 HB2 CYS A 33 0.673 4.282 -6.579 1.00 0.88 H new ATOM 0 HB3 CYS A 33 0.916 3.851 -4.898 1.00 0.88 H new ATOM 507 N ASP A 34 3.939 3.713 -4.468 1.00 1.20 N ATOM 508 CA ASP A 34 4.654 2.475 -4.236 1.00 1.43 C ATOM 509 C ASP A 34 3.611 1.406 -3.960 1.00 1.21 C ATOM 510 O ASP A 34 2.404 1.622 -4.121 1.00 1.59 O ATOM 511 CB ASP A 34 5.709 2.630 -3.119 1.00 1.94 C ATOM 512 CG ASP A 34 7.093 2.926 -3.662 1.00 2.58 C ATOM 513 OD1 ASP A 34 7.196 3.355 -4.831 1.00 3.17 O ATOM 514 OD2 ASP A 34 8.072 2.736 -2.912 1.00 3.37 O ATOM 0 H ASP A 34 3.876 4.322 -3.652 1.00 1.20 H new ATOM 0 HA ASP A 34 5.237 2.181 -5.109 1.00 1.43 H new ATOM 0 HB2 ASP A 34 5.407 3.434 -2.448 1.00 1.94 H new ATOM 0 HB3 ASP A 34 5.743 1.716 -2.527 1.00 1.94 H new ATOM 519 N SER A 35 4.081 0.210 -3.666 1.00 1.52 N ATOM 520 CA SER A 35 3.240 -0.889 -3.269 1.00 1.35 C ATOM 521 C SER A 35 4.106 -1.823 -2.447 1.00 1.27 C ATOM 522 O SER A 35 5.334 -1.689 -2.422 1.00 1.81 O ATOM 523 CB SER A 35 2.628 -1.577 -4.497 1.00 1.26 C ATOM 524 OG SER A 35 3.531 -1.580 -5.591 1.00 1.91 O ATOM 0 H SER A 35 5.073 -0.024 -3.698 1.00 1.52 H new ATOM 0 HA SER A 35 2.393 -0.552 -2.672 1.00 1.35 H new ATOM 0 HB2 SER A 35 2.356 -2.602 -4.244 1.00 1.26 H new ATOM 0 HB3 SER A 35 1.709 -1.065 -4.783 1.00 1.26 H new ATOM 0 HG SER A 35 3.114 -2.026 -6.358 1.00 1.91 H new ATOM 530 N PHE A 36 3.462 -2.763 -1.784 1.00 1.05 N ATOM 531 CA PHE A 36 4.049 -3.726 -0.891 1.00 1.14 C ATOM 532 C PHE A 36 3.065 -4.864 -0.743 1.00 0.93 C ATOM 533 O PHE A 36 1.929 -4.773 -1.217 1.00 0.95 O ATOM 534 CB PHE A 36 4.325 -3.095 0.482 1.00 1.58 C ATOM 535 CG PHE A 36 3.388 -2.055 1.045 1.00 1.29 C ATOM 536 CD1 PHE A 36 2.058 -1.963 0.616 1.00 1.93 C ATOM 537 CD2 PHE A 36 3.861 -1.168 2.031 1.00 1.93 C ATOM 538 CE1 PHE A 36 1.262 -0.910 1.052 1.00 2.82 C ATOM 539 CE2 PHE A 36 3.003 -0.197 2.569 1.00 2.47 C ATOM 540 CZ PHE A 36 1.724 -0.024 2.037 1.00 2.87 C ATOM 0 H PHE A 36 2.451 -2.876 -1.864 1.00 1.05 H new ATOM 0 HA PHE A 36 4.999 -4.080 -1.292 1.00 1.14 H new ATOM 0 HB2 PHE A 36 4.377 -3.908 1.206 1.00 1.58 H new ATOM 0 HB3 PHE A 36 5.317 -2.645 0.437 1.00 1.58 H new ATOM 0 HD1 PHE A 36 1.652 -2.708 -0.052 1.00 1.93 H new ATOM 0 HD2 PHE A 36 4.883 -1.235 2.373 1.00 1.93 H new ATOM 0 HE1 PHE A 36 0.278 -0.773 0.628 1.00 2.82 H new ATOM 0 HE2 PHE A 36 3.332 0.417 3.395 1.00 2.47 H new ATOM 0 HZ PHE A 36 1.096 0.785 2.381 1.00 2.87 H new ATOM 550 N TRP A 37 3.509 -5.888 -0.034 1.00 1.00 N ATOM 551 CA TRP A 37 2.660 -6.851 0.611 1.00 0.91 C ATOM 552 C TRP A 37 2.576 -6.401 2.067 1.00 0.82 C ATOM 553 O TRP A 37 3.541 -5.846 2.605 1.00 0.84 O ATOM 554 CB TRP A 37 3.301 -8.224 0.421 1.00 1.13 C ATOM 555 CG TRP A 37 3.657 -8.485 -1.013 1.00 1.51 C ATOM 556 CD1 TRP A 37 4.862 -8.281 -1.594 1.00 2.15 C ATOM 557 CD2 TRP A 37 2.748 -8.811 -2.098 1.00 1.73 C ATOM 558 NE1 TRP A 37 4.755 -8.465 -2.958 1.00 2.77 N ATOM 559 CE2 TRP A 37 3.463 -8.761 -3.328 1.00 2.55 C ATOM 560 CE3 TRP A 37 1.374 -9.105 -2.167 1.00 1.46 C ATOM 561 CZ2 TRP A 37 2.832 -8.978 -4.562 1.00 2.98 C ATOM 562 CZ3 TRP A 37 0.749 -9.359 -3.398 1.00 1.91 C ATOM 563 CH2 TRP A 37 1.486 -9.359 -4.589 1.00 2.71 C ATOM 0 H TRP A 37 4.503 -6.070 0.107 1.00 1.00 H new ATOM 0 HA TRP A 37 1.649 -6.921 0.209 1.00 0.91 H new ATOM 0 HB2 TRP A 37 4.199 -8.293 1.036 1.00 1.13 H new ATOM 0 HB3 TRP A 37 2.615 -8.996 0.770 1.00 1.13 H new ATOM 0 HD1 TRP A 37 5.769 -8.015 -1.071 1.00 2.15 H new ATOM 0 HE1 TRP A 37 5.536 -8.391 -3.610 1.00 2.77 H new ATOM 0 HE3 TRP A 37 0.791 -9.136 -1.259 1.00 1.46 H new ATOM 0 HZ2 TRP A 37 3.381 -8.852 -5.484 1.00 2.98 H new ATOM 0 HZ3 TRP A 37 -0.312 -9.557 -3.427 1.00 1.91 H new ATOM 0 HH2 TRP A 37 1.020 -9.650 -5.519 1.00 2.71 H new ATOM 574 N ILE A 38 1.409 -6.550 2.684 1.00 0.90 N ATOM 575 CA ILE A 38 1.295 -6.348 4.123 1.00 1.10 C ATOM 576 C ILE A 38 2.023 -7.519 4.798 1.00 1.35 C ATOM 577 O ILE A 38 2.220 -8.555 4.165 1.00 2.71 O ATOM 578 CB ILE A 38 -0.172 -6.124 4.563 1.00 1.21 C ATOM 579 CG1 ILE A 38 -1.025 -5.536 3.422 1.00 1.25 C ATOM 580 CG2 ILE A 38 -0.204 -5.234 5.813 1.00 1.32 C ATOM 581 CD1 ILE A 38 -2.435 -5.157 3.814 1.00 1.33 C ATOM 0 H ILE A 38 0.539 -6.807 2.217 1.00 0.90 H new ATOM 0 HA ILE A 38 1.777 -5.425 4.444 1.00 1.10 H new ATOM 0 HB ILE A 38 -0.613 -7.089 4.811 1.00 1.21 H new ATOM 0 HG12 ILE A 38 -0.522 -4.652 3.030 1.00 1.25 H new ATOM 0 HG13 ILE A 38 -1.071 -6.262 2.611 1.00 1.25 H new ATOM 0 HG21 ILE A 38 -1.238 -5.077 6.122 1.00 1.32 H new ATOM 0 HG22 ILE A 38 0.346 -5.719 6.619 1.00 1.32 H new ATOM 0 HG23 ILE A 38 0.257 -4.273 5.587 1.00 1.32 H new ATOM 0 HD11 ILE A 38 -2.958 -4.753 2.947 1.00 1.33 H new ATOM 0 HD12 ILE A 38 -2.962 -6.040 4.176 1.00 1.33 H new ATOM 0 HD13 ILE A 38 -2.404 -4.404 4.602 1.00 1.33 H new ATOM 593 N CYS A 39 2.498 -7.341 6.031 1.00 1.01 N ATOM 594 CA CYS A 39 3.196 -8.380 6.789 1.00 0.95 C ATOM 595 C CYS A 39 2.448 -8.507 8.117 1.00 1.09 C ATOM 596 O CYS A 39 1.744 -7.564 8.478 1.00 1.20 O ATOM 597 CB CYS A 39 4.674 -7.971 6.943 1.00 0.98 C ATOM 598 SG CYS A 39 5.957 -9.251 6.969 1.00 1.75 S ATOM 0 H CYS A 39 2.408 -6.460 6.538 1.00 1.01 H new ATOM 0 HA CYS A 39 3.204 -9.353 6.298 1.00 0.95 H new ATOM 0 HB2 CYS A 39 4.911 -7.288 6.127 1.00 0.98 H new ATOM 0 HB3 CYS A 39 4.761 -7.403 7.869 1.00 0.98 H new ATOM 603 N PRO A 40 2.467 -9.650 8.812 1.00 1.25 N ATOM 604 CA PRO A 40 1.448 -9.981 9.798 1.00 1.36 C ATOM 605 C PRO A 40 1.511 -9.082 11.036 1.00 1.40 C ATOM 606 O PRO A 40 0.478 -8.783 11.637 1.00 1.47 O ATOM 607 CB PRO A 40 1.647 -11.463 10.116 1.00 1.60 C ATOM 608 CG PRO A 40 3.110 -11.727 9.772 1.00 1.74 C ATOM 609 CD PRO A 40 3.415 -10.729 8.656 1.00 1.38 C ATOM 0 HA PRO A 40 0.446 -9.803 9.408 1.00 1.36 H new ATOM 0 HB2 PRO A 40 1.440 -11.677 11.165 1.00 1.60 H new ATOM 0 HB3 PRO A 40 0.980 -12.090 9.525 1.00 1.60 H new ATOM 0 HG2 PRO A 40 3.757 -11.570 10.635 1.00 1.74 H new ATOM 0 HG3 PRO A 40 3.263 -12.754 9.441 1.00 1.74 H new ATOM 0 HD2 PRO A 40 4.439 -10.362 8.731 1.00 1.38 H new ATOM 0 HD3 PRO A 40 3.315 -11.197 7.677 1.00 1.38 H new ATOM 617 N GLU A 41 2.710 -8.637 11.417 1.00 1.47 N ATOM 618 CA GLU A 41 2.889 -7.705 12.510 1.00 1.60 C ATOM 619 C GLU A 41 2.135 -6.406 12.201 1.00 1.33 C ATOM 620 O GLU A 41 1.171 -6.050 12.887 1.00 1.59 O ATOM 621 CB GLU A 41 4.395 -7.493 12.743 1.00 1.91 C ATOM 622 CG GLU A 41 4.614 -6.268 13.626 1.00 2.26 C ATOM 623 CD GLU A 41 5.918 -6.298 14.369 1.00 2.43 C ATOM 624 OE1 GLU A 41 6.004 -7.027 15.378 1.00 3.14 O ATOM 625 OE2 GLU A 41 6.830 -5.554 13.956 1.00 3.21 O ATOM 0 H GLU A 41 3.582 -8.919 10.969 1.00 1.47 H new ATOM 0 HA GLU A 41 2.471 -8.098 13.437 1.00 1.60 H new ATOM 0 HB2 GLU A 41 4.827 -8.375 13.216 1.00 1.91 H new ATOM 0 HB3 GLU A 41 4.905 -7.361 11.789 1.00 1.91 H new ATOM 0 HG2 GLU A 41 4.577 -5.371 13.007 1.00 2.26 H new ATOM 0 HG3 GLU A 41 3.797 -6.195 14.343 1.00 2.26 H new ATOM 632 N ASP A 42 2.608 -5.685 11.188 1.00 1.26 N ATOM 633 CA ASP A 42 2.038 -4.429 10.734 1.00 1.30 C ATOM 634 C ASP A 42 0.728 -4.734 10.037 1.00 1.22 C ATOM 635 O ASP A 42 0.675 -4.914 8.826 1.00 1.78 O ATOM 636 CB ASP A 42 3.053 -3.660 9.869 1.00 1.62 C ATOM 637 CG ASP A 42 3.952 -2.746 10.699 1.00 2.34 C ATOM 638 OD1 ASP A 42 3.537 -2.335 11.806 1.00 2.58 O ATOM 639 OD2 ASP A 42 5.055 -2.407 10.229 1.00 3.61 O ATOM 0 H ASP A 42 3.424 -5.971 10.647 1.00 1.26 H new ATOM 0 HA ASP A 42 1.818 -3.763 11.568 1.00 1.30 H new ATOM 0 HB2 ASP A 42 3.670 -4.371 9.320 1.00 1.62 H new ATOM 0 HB3 ASP A 42 2.518 -3.064 9.129 1.00 1.62 H new ATOM 644 N HIS A 43 -0.339 -4.735 10.827 1.00 1.31 N ATOM 645 CA HIS A 43 -1.720 -4.701 10.426 1.00 1.48 C ATOM 646 C HIS A 43 -2.215 -3.335 10.861 1.00 1.81 C ATOM 647 O HIS A 43 -2.687 -3.152 11.979 1.00 3.05 O ATOM 648 CB HIS A 43 -2.504 -5.815 11.128 1.00 1.72 C ATOM 649 CG HIS A 43 -2.539 -7.102 10.353 1.00 1.53 C ATOM 650 ND1 HIS A 43 -3.654 -7.879 10.151 1.00 1.84 N ATOM 651 CD2 HIS A 43 -1.514 -7.660 9.642 1.00 1.57 C ATOM 652 CE1 HIS A 43 -3.306 -8.884 9.336 1.00 1.87 C ATOM 653 NE2 HIS A 43 -2.010 -8.796 8.997 1.00 1.70 N ATOM 0 H HIS A 43 -0.241 -4.762 11.842 1.00 1.31 H new ATOM 0 HA HIS A 43 -1.848 -4.858 9.355 1.00 1.48 H new ATOM 0 HB2 HIS A 43 -2.060 -6.001 12.106 1.00 1.72 H new ATOM 0 HB3 HIS A 43 -3.525 -5.476 11.301 1.00 1.72 H new ATOM 0 HD2 HIS A 43 -0.501 -7.289 9.588 1.00 1.57 H new ATOM 0 HE1 HIS A 43 -3.977 -9.660 8.998 1.00 1.87 H new ATOM 0 HE2 HIS A 43 -1.491 -9.431 8.390 1.00 1.70 H new ATOM 661 N THR A 44 -2.156 -2.373 9.955 1.00 1.34 N ATOM 662 CA THR A 44 -2.677 -1.021 10.131 1.00 1.47 C ATOM 663 C THR A 44 -4.189 -1.056 9.863 1.00 1.41 C ATOM 664 O THR A 44 -4.743 -0.265 9.099 1.00 1.52 O ATOM 665 CB THR A 44 -1.886 -0.118 9.165 1.00 1.53 C ATOM 666 OG1 THR A 44 -1.976 1.251 9.510 1.00 1.78 O ATOM 667 CG2 THR A 44 -2.148 -0.343 7.673 1.00 1.48 C ATOM 0 H THR A 44 -1.728 -2.515 9.040 1.00 1.34 H new ATOM 0 HA THR A 44 -2.552 -0.624 11.139 1.00 1.47 H new ATOM 0 HB THR A 44 -0.855 -0.442 9.308 1.00 1.53 H new ATOM 0 HG1 THR A 44 -2.919 1.513 9.565 1.00 1.78 H new ATOM 0 HG21 THR A 44 -1.539 0.346 7.089 1.00 1.48 H new ATOM 0 HG22 THR A 44 -1.890 -1.369 7.409 1.00 1.48 H new ATOM 0 HG23 THR A 44 -3.202 -0.167 7.458 1.00 1.48 H new ATOM 675 N GLY A 45 -4.836 -2.096 10.384 1.00 1.57 N ATOM 676 CA GLY A 45 -6.124 -2.579 9.926 1.00 1.71 C ATOM 677 C GLY A 45 -6.033 -3.245 8.548 1.00 1.91 C ATOM 678 O GLY A 45 -6.964 -3.943 8.150 1.00 2.64 O ATOM 0 H GLY A 45 -4.461 -2.639 11.162 1.00 1.57 H new ATOM 0 HA2 GLY A 45 -6.521 -3.293 10.648 1.00 1.71 H new ATOM 0 HA3 GLY A 45 -6.827 -1.748 9.881 1.00 1.71 H new ATOM 682 N ALA A 46 -4.944 -3.038 7.797 1.00 1.65 N ATOM 683 CA ALA A 46 -4.912 -3.211 6.354 1.00 1.80 C ATOM 684 C ALA A 46 -6.181 -2.621 5.736 1.00 1.44 C ATOM 685 O ALA A 46 -7.089 -3.317 5.274 1.00 1.91 O ATOM 686 CB ALA A 46 -4.598 -4.643 5.936 1.00 2.50 C ATOM 0 H ALA A 46 -4.050 -2.741 8.189 1.00 1.65 H new ATOM 0 HA ALA A 46 -4.074 -2.647 5.946 1.00 1.80 H new ATOM 0 HB1 ALA A 46 -4.588 -4.711 4.848 1.00 2.50 H new ATOM 0 HB2 ALA A 46 -3.622 -4.930 6.327 1.00 2.50 H new ATOM 0 HB3 ALA A 46 -5.360 -5.314 6.334 1.00 2.50 H new ATOM 692 N ASP A 47 -6.198 -1.293 5.753 1.00 1.38 N ATOM 693 CA ASP A 47 -7.130 -0.397 5.113 1.00 1.64 C ATOM 694 C ASP A 47 -6.217 0.303 4.107 1.00 1.97 C ATOM 695 O ASP A 47 -5.194 0.847 4.521 1.00 3.49 O ATOM 696 CB ASP A 47 -7.664 0.531 6.220 1.00 2.29 C ATOM 697 CG ASP A 47 -8.858 1.388 5.858 1.00 2.90 C ATOM 698 OD1 ASP A 47 -9.669 0.982 5.000 1.00 2.88 O ATOM 699 OD2 ASP A 47 -9.000 2.451 6.494 1.00 4.00 O ATOM 0 H ASP A 47 -5.486 -0.775 6.268 1.00 1.38 H new ATOM 0 HA ASP A 47 -8.004 -0.825 4.622 1.00 1.64 H new ATOM 0 HB2 ASP A 47 -7.931 -0.082 7.081 1.00 2.29 H new ATOM 0 HB3 ASP A 47 -6.854 1.188 6.536 1.00 2.29 H new ATOM 704 N TYR A 48 -6.463 0.161 2.804 1.00 1.00 N ATOM 705 CA TYR A 48 -5.529 0.556 1.743 1.00 1.05 C ATOM 706 C TYR A 48 -6.237 0.687 0.391 1.00 0.93 C ATOM 707 O TYR A 48 -7.332 0.146 0.228 1.00 1.01 O ATOM 708 CB TYR A 48 -4.431 -0.496 1.622 1.00 1.20 C ATOM 709 CG TYR A 48 -4.956 -1.887 1.397 1.00 2.52 C ATOM 710 CD1 TYR A 48 -5.268 -2.328 0.104 1.00 3.53 C ATOM 711 CD2 TYR A 48 -5.217 -2.719 2.498 1.00 3.98 C ATOM 712 CE1 TYR A 48 -6.038 -3.481 -0.069 1.00 5.17 C ATOM 713 CE2 TYR A 48 -5.978 -3.883 2.324 1.00 5.35 C ATOM 714 CZ TYR A 48 -6.469 -4.202 1.053 1.00 5.78 C ATOM 715 OH TYR A 48 -7.142 -5.369 0.848 1.00 7.46 O ATOM 0 H TYR A 48 -7.331 -0.238 2.448 1.00 1.00 H new ATOM 0 HA TYR A 48 -5.108 1.526 2.008 1.00 1.05 H new ATOM 0 HB2 TYR A 48 -3.771 -0.227 0.797 1.00 1.20 H new ATOM 0 HB3 TYR A 48 -3.828 -0.486 2.530 1.00 1.20 H new ATOM 0 HD1 TYR A 48 -4.914 -1.778 -0.756 1.00 3.53 H new ATOM 0 HD2 TYR A 48 -4.833 -2.463 3.474 1.00 3.98 H new ATOM 0 HE1 TYR A 48 -6.300 -3.815 -1.062 1.00 5.17 H new ATOM 0 HE2 TYR A 48 -6.184 -4.529 3.165 1.00 5.35 H new ATOM 0 HH TYR A 48 -7.380 -5.765 1.712 1.00 7.46 H new ATOM 725 N TYR A 49 -5.629 1.362 -0.589 1.00 0.87 N ATOM 726 CA TYR A 49 -6.129 1.347 -1.960 1.00 0.79 C ATOM 727 C TYR A 49 -5.737 0.020 -2.604 1.00 0.77 C ATOM 728 O TYR A 49 -4.563 -0.349 -2.603 1.00 0.82 O ATOM 729 CB TYR A 49 -5.567 2.510 -2.784 1.00 0.71 C ATOM 730 CG TYR A 49 -6.196 3.862 -2.523 1.00 0.72 C ATOM 731 CD1 TYR A 49 -7.552 4.066 -2.839 1.00 1.02 C ATOM 732 CD2 TYR A 49 -5.387 4.964 -2.193 1.00 1.04 C ATOM 733 CE1 TYR A 49 -8.082 5.365 -2.857 1.00 1.38 C ATOM 734 CE2 TYR A 49 -5.938 6.257 -2.155 1.00 1.52 C ATOM 735 CZ TYR A 49 -7.280 6.459 -2.512 1.00 1.62 C ATOM 736 OH TYR A 49 -7.839 7.697 -2.409 1.00 2.17 O ATOM 0 H TYR A 49 -4.789 1.925 -0.455 1.00 0.87 H new ATOM 0 HA TYR A 49 -7.213 1.459 -1.937 1.00 0.79 H new ATOM 0 HB2 TYR A 49 -4.497 2.584 -2.591 1.00 0.71 H new ATOM 0 HB3 TYR A 49 -5.685 2.273 -3.841 1.00 0.71 H new ATOM 0 HD1 TYR A 49 -8.185 3.222 -3.068 1.00 1.02 H new ATOM 0 HD2 TYR A 49 -4.341 4.817 -1.968 1.00 1.04 H new ATOM 0 HE1 TYR A 49 -9.113 5.521 -3.138 1.00 1.38 H new ATOM 0 HE2 TYR A 49 -5.328 7.095 -1.851 1.00 1.52 H new ATOM 0 HH TYR A 49 -7.172 8.330 -2.070 1.00 2.17 H new ATOM 746 N SER A 50 -6.725 -0.698 -3.132 1.00 0.80 N ATOM 747 CA SER A 50 -6.591 -2.040 -3.677 1.00 0.81 C ATOM 748 C SER A 50 -6.079 -2.044 -5.121 1.00 0.81 C ATOM 749 O SER A 50 -5.852 -3.112 -5.684 1.00 1.03 O ATOM 750 CB SER A 50 -7.977 -2.692 -3.591 1.00 0.91 C ATOM 751 OG SER A 50 -8.973 -1.716 -3.885 1.00 1.00 O ATOM 0 H SER A 50 -7.679 -0.343 -3.193 1.00 0.80 H new ATOM 0 HA SER A 50 -5.849 -2.595 -3.103 1.00 0.81 H new ATOM 0 HB2 SER A 50 -8.046 -3.522 -4.294 1.00 0.91 H new ATOM 0 HB3 SER A 50 -8.137 -3.104 -2.595 1.00 0.91 H new ATOM 0 HG SER A 50 -9.860 -2.128 -3.833 1.00 1.00 H new ATOM 757 N SER A 51 -5.958 -0.878 -5.757 1.00 0.87 N ATOM 758 CA SER A 51 -5.548 -0.772 -7.146 1.00 0.93 C ATOM 759 C SER A 51 -4.551 0.370 -7.315 1.00 0.83 C ATOM 760 O SER A 51 -4.656 1.395 -6.637 1.00 0.77 O ATOM 761 CB SER A 51 -6.793 -0.606 -8.025 1.00 1.13 C ATOM 762 OG SER A 51 -7.723 0.293 -7.446 1.00 1.35 O ATOM 0 H SER A 51 -6.144 0.022 -5.314 1.00 0.87 H new ATOM 0 HA SER A 51 -5.037 -1.681 -7.462 1.00 0.93 H new ATOM 0 HB2 SER A 51 -6.498 -0.242 -9.009 1.00 1.13 H new ATOM 0 HB3 SER A 51 -7.267 -1.576 -8.173 1.00 1.13 H new ATOM 0 HG SER A 51 -8.504 0.378 -8.032 1.00 1.35 H new ATOM 768 N TYR A 52 -3.588 0.199 -8.224 1.00 0.84 N ATOM 769 CA TYR A 52 -2.596 1.228 -8.486 1.00 0.78 C ATOM 770 C TYR A 52 -3.280 2.511 -8.921 1.00 0.71 C ATOM 771 O TYR A 52 -2.984 3.569 -8.381 1.00 0.62 O ATOM 772 CB TYR A 52 -1.583 0.790 -9.546 1.00 0.93 C ATOM 773 CG TYR A 52 -0.566 1.872 -9.873 1.00 0.99 C ATOM 774 CD1 TYR A 52 0.342 2.311 -8.893 1.00 1.40 C ATOM 775 CD2 TYR A 52 -0.557 2.480 -11.140 1.00 1.12 C ATOM 776 CE1 TYR A 52 1.308 3.279 -9.211 1.00 1.53 C ATOM 777 CE2 TYR A 52 0.423 3.439 -11.461 1.00 1.24 C ATOM 778 CZ TYR A 52 1.381 3.810 -10.505 1.00 1.27 C ATOM 779 OH TYR A 52 2.336 4.736 -10.799 1.00 1.51 O ATOM 0 H TYR A 52 -3.480 -0.644 -8.787 1.00 0.84 H new ATOM 0 HA TYR A 52 -2.049 1.401 -7.559 1.00 0.78 H new ATOM 0 HB2 TYR A 52 -1.060 -0.100 -9.196 1.00 0.93 H new ATOM 0 HB3 TYR A 52 -2.114 0.510 -10.456 1.00 0.93 H new ATOM 0 HD1 TYR A 52 0.296 1.903 -7.894 1.00 1.40 H new ATOM 0 HD2 TYR A 52 -1.305 2.211 -11.871 1.00 1.12 H new ATOM 0 HE1 TYR A 52 1.999 3.616 -8.453 1.00 1.53 H new ATOM 0 HE2 TYR A 52 0.437 3.889 -12.443 1.00 1.24 H new ATOM 0 HH TYR A 52 1.944 5.633 -10.763 1.00 1.51 H new ATOM 789 N ARG A 53 -4.149 2.434 -9.931 1.00 0.81 N ATOM 790 CA ARG A 53 -4.734 3.630 -10.519 1.00 0.83 C ATOM 791 C ARG A 53 -5.400 4.482 -9.450 1.00 0.76 C ATOM 792 O ARG A 53 -5.191 5.694 -9.430 1.00 0.82 O ATOM 793 CB ARG A 53 -5.704 3.279 -11.653 1.00 1.05 C ATOM 794 CG ARG A 53 -5.970 4.444 -12.620 1.00 1.77 C ATOM 795 CD ARG A 53 -7.066 5.414 -12.157 1.00 2.92 C ATOM 796 NE ARG A 53 -7.595 6.186 -13.295 1.00 4.09 N ATOM 797 CZ ARG A 53 -8.793 6.786 -13.362 1.00 5.32 C ATOM 798 NH1 ARG A 53 -9.603 6.775 -12.304 1.00 5.97 N ATOM 799 NH2 ARG A 53 -9.156 7.367 -14.508 1.00 6.38 N ATOM 0 H ARG A 53 -4.459 1.559 -10.354 1.00 0.81 H new ATOM 0 HA ARG A 53 -3.930 4.219 -10.960 1.00 0.83 H new ATOM 0 HB2 ARG A 53 -5.302 2.436 -12.215 1.00 1.05 H new ATOM 0 HB3 ARG A 53 -6.650 2.953 -11.222 1.00 1.05 H new ATOM 0 HG2 ARG A 53 -5.044 5.002 -12.761 1.00 1.77 H new ATOM 0 HG3 ARG A 53 -6.249 4.037 -13.592 1.00 1.77 H new ATOM 0 HD2 ARG A 53 -7.874 4.857 -11.682 1.00 2.92 H new ATOM 0 HD3 ARG A 53 -6.663 6.094 -11.406 1.00 2.92 H new ATOM 0 HE ARG A 53 -6.991 6.273 -14.112 1.00 4.09 H new ATOM 0 HH11 ARG A 53 -9.312 6.311 -11.444 1.00 5.97 H new ATOM 0 HH12 ARG A 53 -10.514 7.231 -12.354 1.00 5.97 H new ATOM 0 HH21 ARG A 53 -8.527 7.349 -15.311 1.00 6.38 H new ATOM 0 HH22 ARG A 53 -10.063 7.829 -14.581 1.00 6.38 H new ATOM 813 N ASP A 54 -6.180 3.865 -8.560 1.00 0.77 N ATOM 814 CA ASP A 54 -6.799 4.584 -7.458 1.00 0.78 C ATOM 815 C ASP A 54 -5.767 5.379 -6.688 1.00 0.64 C ATOM 816 O ASP A 54 -5.909 6.597 -6.548 1.00 0.68 O ATOM 817 CB ASP A 54 -7.550 3.653 -6.484 1.00 0.91 C ATOM 818 CG ASP A 54 -9.039 3.584 -6.727 1.00 1.34 C ATOM 819 OD1 ASP A 54 -9.450 3.810 -7.881 1.00 2.30 O ATOM 820 OD2 ASP A 54 -9.795 3.370 -5.753 1.00 2.32 O ATOM 0 H ASP A 54 -6.395 2.868 -8.586 1.00 0.77 H new ATOM 0 HA ASP A 54 -7.529 5.257 -7.908 1.00 0.78 H new ATOM 0 HB2 ASP A 54 -7.132 2.649 -6.562 1.00 0.91 H new ATOM 0 HB3 ASP A 54 -7.374 3.993 -5.464 1.00 0.91 H new ATOM 825 N CYS A 55 -4.744 4.694 -6.181 1.00 0.52 N ATOM 826 CA CYS A 55 -3.729 5.361 -5.396 1.00 0.39 C ATOM 827 C CYS A 55 -3.076 6.468 -6.207 1.00 0.43 C ATOM 828 O CYS A 55 -3.061 7.620 -5.792 1.00 0.48 O ATOM 829 CB CYS A 55 -2.711 4.340 -4.906 1.00 0.37 C ATOM 830 SG CYS A 55 -1.467 5.071 -3.839 1.00 0.70 S ATOM 0 H CYS A 55 -4.604 3.691 -6.302 1.00 0.52 H new ATOM 0 HA CYS A 55 -4.187 5.827 -4.524 1.00 0.39 H new ATOM 0 HB2 CYS A 55 -3.228 3.546 -4.366 1.00 0.37 H new ATOM 0 HB3 CYS A 55 -2.223 3.877 -5.764 1.00 0.37 H new ATOM 835 N PHE A 56 -2.573 6.126 -7.388 1.00 0.56 N ATOM 836 CA PHE A 56 -1.921 7.026 -8.320 1.00 0.67 C ATOM 837 C PHE A 56 -2.734 8.298 -8.509 1.00 0.79 C ATOM 838 O PHE A 56 -2.191 9.386 -8.349 1.00 0.95 O ATOM 839 CB PHE A 56 -1.729 6.304 -9.658 1.00 0.73 C ATOM 840 CG PHE A 56 -0.921 7.093 -10.666 1.00 0.80 C ATOM 841 CD1 PHE A 56 0.470 7.211 -10.507 1.00 0.84 C ATOM 842 CD2 PHE A 56 -1.564 7.774 -11.715 1.00 1.09 C ATOM 843 CE1 PHE A 56 1.222 7.973 -11.416 1.00 0.92 C ATOM 844 CE2 PHE A 56 -0.809 8.524 -12.634 1.00 1.27 C ATOM 845 CZ PHE A 56 0.585 8.624 -12.485 1.00 1.09 C ATOM 0 H PHE A 56 -2.613 5.167 -7.734 1.00 0.56 H new ATOM 0 HA PHE A 56 -0.950 7.315 -7.919 1.00 0.67 H new ATOM 0 HB2 PHE A 56 -1.235 5.349 -9.478 1.00 0.73 H new ATOM 0 HB3 PHE A 56 -2.707 6.082 -10.084 1.00 0.73 H new ATOM 0 HD1 PHE A 56 0.962 6.715 -9.684 1.00 0.84 H new ATOM 0 HD2 PHE A 56 -2.638 7.721 -11.815 1.00 1.09 H new ATOM 0 HE1 PHE A 56 2.292 8.058 -11.293 1.00 0.92 H new ATOM 0 HE2 PHE A 56 -1.301 9.024 -13.455 1.00 1.27 H new ATOM 0 HZ PHE A 56 1.165 9.200 -13.191 1.00 1.09 H new ATOM 855 N ASN A 57 -4.012 8.199 -8.880 1.00 0.85 N ATOM 856 CA ASN A 57 -4.744 9.414 -9.215 1.00 1.10 C ATOM 857 C ASN A 57 -5.174 10.171 -7.968 1.00 1.11 C ATOM 858 O ASN A 57 -5.263 11.396 -8.001 1.00 1.34 O ATOM 859 CB ASN A 57 -5.891 9.186 -10.202 1.00 1.41 C ATOM 860 CG ASN A 57 -7.209 8.777 -9.557 1.00 1.88 C ATOM 861 OD1 ASN A 57 -8.081 9.607 -9.306 1.00 3.16 O ATOM 862 ND2 ASN A 57 -7.373 7.487 -9.309 1.00 2.41 N ATOM 0 H ASN A 57 -4.540 7.329 -8.953 1.00 0.85 H new ATOM 0 HA ASN A 57 -4.043 10.055 -9.750 1.00 1.10 H new ATOM 0 HB2 ASN A 57 -6.049 10.101 -10.773 1.00 1.41 H new ATOM 0 HB3 ASN A 57 -5.594 8.414 -10.912 1.00 1.41 H new ATOM 0 HD21 ASN A 57 -8.244 7.154 -8.897 1.00 2.41 H new ATOM 0 HD22 ASN A 57 -6.628 6.826 -9.530 1.00 2.41 H new ATOM 869 N ALA A 58 -5.392 9.468 -6.855 1.00 0.98 N ATOM 870 CA ALA A 58 -5.718 10.143 -5.610 1.00 1.13 C ATOM 871 C ALA A 58 -4.495 10.860 -5.047 1.00 1.12 C ATOM 872 O ALA A 58 -4.636 11.873 -4.373 1.00 1.44 O ATOM 873 CB ALA A 58 -6.216 9.131 -4.580 1.00 1.13 C ATOM 0 H ALA A 58 -5.349 8.451 -6.795 1.00 0.98 H new ATOM 0 HA ALA A 58 -6.498 10.875 -5.818 1.00 1.13 H new ATOM 0 HB1 ALA A 58 -6.458 9.647 -3.651 1.00 1.13 H new ATOM 0 HB2 ALA A 58 -7.108 8.633 -4.961 1.00 1.13 H new ATOM 0 HB3 ALA A 58 -5.439 8.390 -4.392 1.00 1.13 H new ATOM 879 N CYS A 59 -3.308 10.296 -5.236 1.00 0.89 N ATOM 880 CA CYS A 59 -2.110 10.723 -4.531 1.00 0.96 C ATOM 881 C CYS A 59 -1.298 11.693 -5.357 1.00 0.90 C ATOM 882 O CYS A 59 -0.766 12.656 -4.812 1.00 1.07 O ATOM 883 CB CYS A 59 -1.201 9.533 -4.226 1.00 1.33 C ATOM 884 SG CYS A 59 -1.723 8.444 -2.902 1.00 2.02 S ATOM 0 H CYS A 59 -3.151 9.526 -5.886 1.00 0.89 H new ATOM 0 HA CYS A 59 -2.451 11.199 -3.611 1.00 0.96 H new ATOM 0 HB2 CYS A 59 -1.099 8.940 -5.135 1.00 1.33 H new ATOM 0 HB3 CYS A 59 -0.210 9.915 -3.982 1.00 1.33 H new ATOM 889 N ILE A 60 -1.088 11.359 -6.622 1.00 0.94 N ATOM 890 CA ILE A 60 -0.063 11.969 -7.440 1.00 1.05 C ATOM 891 C ILE A 60 -0.762 13.044 -8.265 1.00 1.16 C ATOM 892 O ILE A 60 -0.828 14.148 -7.688 1.00 2.25 O ATOM 893 CB ILE A 60 0.670 10.865 -8.233 1.00 1.10 C ATOM 894 CG1 ILE A 60 1.095 9.686 -7.340 1.00 0.98 C ATOM 895 CG2 ILE A 60 1.877 11.436 -8.984 1.00 1.30 C ATOM 896 CD1 ILE A 60 1.899 10.067 -6.095 1.00 1.04 C ATOM 0 H ILE A 60 -1.633 10.648 -7.110 1.00 0.94 H new ATOM 0 HA ILE A 60 0.730 12.464 -6.880 1.00 1.05 H new ATOM 0 HB ILE A 60 -0.042 10.477 -8.962 1.00 1.10 H new ATOM 0 HG12 ILE A 60 0.200 9.149 -7.025 1.00 0.98 H new ATOM 0 HG13 ILE A 60 1.688 8.994 -7.938 1.00 0.98 H new ATOM 0 HG21 ILE A 60 2.375 10.637 -9.534 1.00 1.30 H new ATOM 0 HG22 ILE A 60 1.542 12.203 -9.682 1.00 1.30 H new ATOM 0 HG23 ILE A 60 2.575 11.875 -8.271 1.00 1.30 H new ATOM 0 HD11 ILE A 60 2.149 9.167 -5.534 1.00 1.04 H new ATOM 0 HD12 ILE A 60 2.816 10.574 -6.395 1.00 1.04 H new ATOM 0 HD13 ILE A 60 1.305 10.732 -5.468 1.00 1.04 H new