USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 567 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: A 45 THR OG1 : rot -85:sc= 0.877 USER MOD Set 1.2: A 47 SER OG : rot -66:sc= 1.25 USER MOD Single : A 29 GLN : amide:sc= 0.638 K(o=0.64,f=-0.59) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc= 1.19 (180deg=1.09) USER MOD Single : A 31 GLN : amide:sc=-0.00599 K(o=-0.006,f=-1) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0369 USER MOD Single : A 43 ASN : amide:sc= -0.0526 K(o=-0.053,f=-0.71) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HE2:sc= -1.43! C(o=-1.4!,f=-7.6!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 MET CE :methyl 151:sc= -0.957 (180deg=-1.85) USER MOD Single : A 65 LYS NZ :NH3+ -153:sc= -0.127 (180deg=-0.58) USER MOD Single : A 66 LYS NZ :NH3+ -171:sc= -0.016 (180deg=-0.102) USER MOD Single : A 73 MET CE :methyl -137:sc= -6.09! (180deg=-9.08!) USER MOD Single : A 74 ASN :FLIP amide:sc= -0.13 F(o=-1.4!,f=-0.13) USER MOD Single : A 76 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 131:sc= -0.531 (180deg=-2.04!) USER MOD Single : A 94 THR OG1 : rot 150:sc= -5.01! USER MOD Single : A 96 LYS NZ :NH3+ -178:sc= -0.056 (180deg=-0.0628) USER MOD Single : A 98 LYS NZ :NH3+ 174:sc= 1.56 (180deg=1.05) USER MOD Single : A 99 ASN : amide:sc= 0.712 K(o=0.71,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 27 18.126 1.116 0.924 1.00 1.84 N ATOM 34 CA GLU A 27 17.642 2.214 0.096 1.00 1.64 C ATOM 35 C GLU A 27 17.183 1.714 -1.266 1.00 1.38 C ATOM 36 O GLU A 27 16.345 2.341 -1.906 1.00 1.18 O ATOM 37 CB GLU A 27 18.724 3.274 -0.072 1.00 1.82 C ATOM 38 CG GLU A 27 19.178 3.885 1.240 1.00 2.09 C ATOM 39 CD GLU A 27 18.109 4.699 1.924 1.00 2.19 C ATOM 40 OE1 GLU A 27 17.570 5.622 1.284 1.00 2.50 O ATOM 41 OE2 GLU A 27 17.777 4.406 3.091 1.00 2.66 O ATOM 0 HA GLU A 27 16.786 2.661 0.602 1.00 1.64 H new ATOM 0 HB2 GLU A 27 19.583 2.829 -0.574 1.00 1.82 H new ATOM 0 HB3 GLU A 27 18.350 4.065 -0.722 1.00 1.82 H new ATOM 0 HG2 GLU A 27 19.502 3.089 1.910 1.00 2.09 H new ATOM 0 HG3 GLU A 27 20.045 4.519 1.056 1.00 2.09 H new ATOM 48 N GLU A 28 17.738 0.588 -1.699 1.00 1.45 N ATOM 49 CA GLU A 28 17.294 -0.077 -2.921 1.00 1.33 C ATOM 50 C GLU A 28 15.781 -0.297 -2.896 1.00 1.15 C ATOM 51 O GLU A 28 15.077 -0.015 -3.865 1.00 1.01 O ATOM 52 CB GLU A 28 18.004 -1.428 -3.063 1.00 1.59 C ATOM 53 CG GLU A 28 17.844 -2.323 -1.841 1.00 1.83 C ATOM 54 CD GLU A 28 18.240 -3.755 -2.099 1.00 2.29 C ATOM 55 OE1 GLU A 28 17.438 -4.506 -2.691 1.00 2.53 O ATOM 56 OE2 GLU A 28 19.367 -4.134 -1.725 1.00 2.57 O ATOM 0 H GLU A 28 18.502 0.113 -1.219 1.00 1.45 H new ATOM 0 HA GLU A 28 17.542 0.559 -3.770 1.00 1.33 H new ATOM 0 HB2 GLU A 28 17.613 -1.946 -3.938 1.00 1.59 H new ATOM 0 HB3 GLU A 28 19.065 -1.256 -3.243 1.00 1.59 H new ATOM 0 HG2 GLU A 28 18.450 -1.926 -1.026 1.00 1.83 H new ATOM 0 HG3 GLU A 28 16.806 -2.294 -1.510 1.00 1.83 H new ATOM 63 N GLN A 29 15.294 -0.772 -1.759 1.00 1.23 N ATOM 64 CA GLN A 29 13.889 -1.052 -1.568 1.00 1.11 C ATOM 65 C GLN A 29 13.117 0.244 -1.435 1.00 0.88 C ATOM 66 O GLN A 29 11.977 0.358 -1.870 1.00 0.73 O ATOM 67 CB GLN A 29 13.725 -1.906 -0.316 1.00 1.29 C ATOM 68 CG GLN A 29 14.431 -3.241 -0.417 1.00 1.88 C ATOM 69 CD GLN A 29 13.842 -4.126 -1.499 1.00 2.64 C ATOM 70 OE1 GLN A 29 12.638 -4.110 -1.742 1.00 3.15 O ATOM 71 NE2 GLN A 29 14.692 -4.872 -2.188 1.00 3.30 N ATOM 0 H GLN A 29 15.870 -0.973 -0.942 1.00 1.23 H new ATOM 0 HA GLN A 29 13.496 -1.594 -2.428 1.00 1.11 H new ATOM 0 HB2 GLN A 29 14.113 -1.360 0.544 1.00 1.29 H new ATOM 0 HB3 GLN A 29 12.664 -2.075 -0.134 1.00 1.29 H new ATOM 0 HG2 GLN A 29 15.488 -3.075 -0.623 1.00 1.88 H new ATOM 0 HG3 GLN A 29 14.370 -3.755 0.542 1.00 1.88 H new ATOM 0 HE21 GLN A 29 15.685 -4.859 -1.957 1.00 3.30 H new ATOM 0 HE22 GLN A 29 14.353 -5.460 -2.950 1.00 3.30 H new ATOM 80 N LYS A 30 13.767 1.229 -0.851 1.00 0.95 N ATOM 81 CA LYS A 30 13.176 2.540 -0.697 1.00 0.92 C ATOM 82 C LYS A 30 13.039 3.233 -2.033 1.00 0.75 C ATOM 83 O LYS A 30 12.165 4.076 -2.214 1.00 0.72 O ATOM 84 CB LYS A 30 14.005 3.374 0.268 1.00 1.20 C ATOM 85 CG LYS A 30 13.582 3.144 1.692 1.00 1.50 C ATOM 86 CD LYS A 30 14.659 3.488 2.702 1.00 1.83 C ATOM 87 CE LYS A 30 14.640 4.966 3.044 1.00 1.97 C ATOM 88 NZ LYS A 30 15.583 5.294 4.146 1.00 2.57 N ATOM 0 H LYS A 30 14.711 1.144 -0.473 1.00 0.95 H new ATOM 0 HA LYS A 30 12.174 2.424 -0.284 1.00 0.92 H new ATOM 0 HB2 LYS A 30 15.060 3.123 0.155 1.00 1.20 H new ATOM 0 HB3 LYS A 30 13.900 4.431 0.021 1.00 1.20 H new ATOM 0 HG2 LYS A 30 12.694 3.741 1.901 1.00 1.50 H new ATOM 0 HG3 LYS A 30 13.299 2.099 1.815 1.00 1.50 H new ATOM 0 HD2 LYS A 30 14.512 2.901 3.608 1.00 1.83 H new ATOM 0 HD3 LYS A 30 15.636 3.217 2.302 1.00 1.83 H new ATOM 0 HE2 LYS A 30 14.900 5.546 2.159 1.00 1.97 H new ATOM 0 HE3 LYS A 30 13.630 5.259 3.331 1.00 1.97 H new ATOM 0 HZ1 LYS A 30 15.375 6.246 4.509 1.00 2.57 H new ATOM 0 HZ2 LYS A 30 15.475 4.600 4.913 1.00 2.57 H new ATOM 0 HZ3 LYS A 30 16.559 5.266 3.788 1.00 2.57 H new ATOM 102 N GLN A 31 13.888 2.868 -2.973 1.00 0.77 N ATOM 103 CA GLN A 31 13.796 3.423 -4.302 1.00 0.75 C ATOM 104 C GLN A 31 12.531 2.943 -5.002 1.00 0.64 C ATOM 105 O GLN A 31 11.847 3.727 -5.642 1.00 0.75 O ATOM 106 CB GLN A 31 15.033 3.085 -5.138 1.00 0.87 C ATOM 107 CG GLN A 31 16.273 3.857 -4.720 1.00 1.12 C ATOM 108 CD GLN A 31 17.413 3.721 -5.715 1.00 1.93 C ATOM 109 OE1 GLN A 31 17.193 3.561 -6.917 1.00 2.61 O ATOM 110 NE2 GLN A 31 18.635 3.776 -5.222 1.00 2.55 N ATOM 0 H GLN A 31 14.643 2.195 -2.840 1.00 0.77 H new ATOM 0 HA GLN A 31 13.747 4.507 -4.202 1.00 0.75 H new ATOM 0 HB2 GLN A 31 15.235 2.017 -5.059 1.00 0.87 H new ATOM 0 HB3 GLN A 31 14.821 3.292 -6.187 1.00 0.87 H new ATOM 0 HG2 GLN A 31 16.019 4.911 -4.607 1.00 1.12 H new ATOM 0 HG3 GLN A 31 16.604 3.503 -3.744 1.00 1.12 H new ATOM 0 HE21 GLN A 31 18.775 3.910 -4.221 1.00 2.55 H new ATOM 0 HE22 GLN A 31 19.440 3.685 -5.842 1.00 2.55 H new ATOM 119 N GLU A 32 12.203 1.664 -4.867 1.00 0.58 N ATOM 120 CA GLU A 32 10.986 1.150 -5.481 1.00 0.62 C ATOM 121 C GLU A 32 9.753 1.511 -4.653 1.00 0.56 C ATOM 122 O GLU A 32 8.811 2.105 -5.169 1.00 0.62 O ATOM 123 CB GLU A 32 11.049 -0.368 -5.709 1.00 0.77 C ATOM 124 CG GLU A 32 11.457 -1.194 -4.496 1.00 1.09 C ATOM 125 CD GLU A 32 11.203 -2.677 -4.699 1.00 1.90 C ATOM 126 OE1 GLU A 32 12.007 -3.338 -5.389 1.00 2.03 O ATOM 127 OE2 GLU A 32 10.205 -3.198 -4.154 1.00 2.77 O ATOM 0 H GLU A 32 12.750 0.976 -4.349 1.00 0.58 H new ATOM 0 HA GLU A 32 10.903 1.628 -6.457 1.00 0.62 H new ATOM 0 HB2 GLU A 32 10.070 -0.709 -6.047 1.00 0.77 H new ATOM 0 HB3 GLU A 32 11.753 -0.568 -6.517 1.00 0.77 H new ATOM 0 HG2 GLU A 32 12.515 -1.034 -4.289 1.00 1.09 H new ATOM 0 HG3 GLU A 32 10.905 -0.849 -3.622 1.00 1.09 H new ATOM 134 N ILE A 33 9.778 1.164 -3.371 1.00 0.51 N ATOM 135 CA ILE A 33 8.643 1.387 -2.481 1.00 0.51 C ATOM 136 C ILE A 33 8.277 2.863 -2.368 1.00 0.50 C ATOM 137 O ILE A 33 7.164 3.269 -2.698 1.00 0.54 O ATOM 138 CB ILE A 33 8.924 0.848 -1.061 1.00 0.53 C ATOM 139 CG1 ILE A 33 9.155 -0.665 -1.097 1.00 0.59 C ATOM 140 CG2 ILE A 33 7.780 1.197 -0.121 1.00 0.55 C ATOM 141 CD1 ILE A 33 9.283 -1.291 0.275 1.00 0.68 C ATOM 0 H ILE A 33 10.580 0.723 -2.921 1.00 0.51 H new ATOM 0 HA ILE A 33 7.808 0.846 -2.926 1.00 0.51 H new ATOM 0 HB ILE A 33 9.830 1.322 -0.685 1.00 0.53 H new ATOM 0 HG12 ILE A 33 8.328 -1.138 -1.627 1.00 0.59 H new ATOM 0 HG13 ILE A 33 10.060 -0.872 -1.668 1.00 0.59 H new ATOM 0 HG21 ILE A 33 7.996 0.809 0.875 1.00 0.55 H new ATOM 0 HG22 ILE A 33 7.667 2.280 -0.072 1.00 0.55 H new ATOM 0 HG23 ILE A 33 6.856 0.752 -0.491 1.00 0.55 H new ATOM 0 HD11 ILE A 33 9.445 -2.364 0.172 1.00 0.68 H new ATOM 0 HD12 ILE A 33 10.127 -0.845 0.801 1.00 0.68 H new ATOM 0 HD13 ILE A 33 8.369 -1.115 0.842 1.00 0.68 H new ATOM 153 N LYS A 34 9.223 3.662 -1.917 1.00 0.53 N ATOM 154 CA LYS A 34 8.944 5.044 -1.576 1.00 0.60 C ATOM 155 C LYS A 34 8.677 5.895 -2.813 1.00 0.54 C ATOM 156 O LYS A 34 7.825 6.784 -2.783 1.00 0.59 O ATOM 157 CB LYS A 34 10.087 5.620 -0.752 1.00 0.76 C ATOM 158 CG LYS A 34 9.978 7.109 -0.530 1.00 1.13 C ATOM 159 CD LYS A 34 10.206 7.465 0.917 1.00 1.13 C ATOM 160 CE LYS A 34 11.648 7.207 1.315 1.00 1.48 C ATOM 161 NZ LYS A 34 11.928 7.615 2.717 1.00 1.85 N ATOM 0 H LYS A 34 10.193 3.378 -1.778 1.00 0.53 H new ATOM 0 HA LYS A 34 8.033 5.063 -0.977 1.00 0.60 H new ATOM 0 HB2 LYS A 34 10.117 5.118 0.215 1.00 0.76 H new ATOM 0 HB3 LYS A 34 11.031 5.403 -1.253 1.00 0.76 H new ATOM 0 HG2 LYS A 34 10.708 7.626 -1.153 1.00 1.13 H new ATOM 0 HG3 LYS A 34 8.992 7.454 -0.841 1.00 1.13 H new ATOM 0 HD2 LYS A 34 9.961 8.514 1.081 1.00 1.13 H new ATOM 0 HD3 LYS A 34 9.539 6.879 1.550 1.00 1.13 H new ATOM 0 HE2 LYS A 34 11.871 6.147 1.196 1.00 1.48 H new ATOM 0 HE3 LYS A 34 12.311 7.750 0.642 1.00 1.48 H new ATOM 0 HZ1 LYS A 34 12.924 7.420 2.943 1.00 1.85 H new ATOM 0 HZ2 LYS A 34 11.741 8.632 2.826 1.00 1.85 H new ATOM 0 HZ3 LYS A 34 11.315 7.079 3.364 1.00 1.85 H new ATOM 175 N GLU A 35 9.382 5.626 -3.902 1.00 0.52 N ATOM 176 CA GLU A 35 9.140 6.358 -5.136 1.00 0.58 C ATOM 177 C GLU A 35 7.740 6.049 -5.650 1.00 0.53 C ATOM 178 O GLU A 35 7.062 6.914 -6.210 1.00 0.58 O ATOM 179 CB GLU A 35 10.188 5.999 -6.181 1.00 0.72 C ATOM 180 CG GLU A 35 10.067 6.781 -7.476 1.00 1.17 C ATOM 181 CD GLU A 35 11.107 6.368 -8.493 1.00 1.51 C ATOM 182 OE1 GLU A 35 12.314 6.595 -8.247 1.00 1.97 O ATOM 183 OE2 GLU A 35 10.725 5.820 -9.549 1.00 2.02 O ATOM 0 H GLU A 35 10.115 4.918 -3.957 1.00 0.52 H new ATOM 0 HA GLU A 35 9.213 7.427 -4.937 1.00 0.58 H new ATOM 0 HB2 GLU A 35 11.179 6.168 -5.759 1.00 0.72 H new ATOM 0 HB3 GLU A 35 10.113 4.935 -6.404 1.00 0.72 H new ATOM 0 HG2 GLU A 35 9.072 6.633 -7.896 1.00 1.17 H new ATOM 0 HG3 GLU A 35 10.169 7.846 -7.266 1.00 1.17 H new ATOM 190 N ALA A 36 7.304 4.816 -5.430 1.00 0.47 N ATOM 191 CA ALA A 36 5.963 4.408 -5.800 1.00 0.45 C ATOM 192 C ALA A 36 4.928 5.038 -4.878 1.00 0.39 C ATOM 193 O ALA A 36 3.786 5.257 -5.279 1.00 0.40 O ATOM 194 CB ALA A 36 5.842 2.892 -5.781 1.00 0.52 C ATOM 0 H ALA A 36 7.864 4.082 -4.996 1.00 0.47 H new ATOM 0 HA ALA A 36 5.771 4.758 -6.814 1.00 0.45 H new ATOM 0 HB1 ALA A 36 4.829 2.604 -6.061 1.00 0.52 H new ATOM 0 HB2 ALA A 36 6.550 2.462 -6.489 1.00 0.52 H new ATOM 0 HB3 ALA A 36 6.060 2.522 -4.779 1.00 0.52 H new ATOM 200 N PHE A 37 5.329 5.346 -3.646 1.00 0.38 N ATOM 201 CA PHE A 37 4.436 5.972 -2.694 1.00 0.36 C ATOM 202 C PHE A 37 4.000 7.341 -3.206 1.00 0.37 C ATOM 203 O PHE A 37 2.818 7.686 -3.154 1.00 0.42 O ATOM 204 CB PHE A 37 5.134 6.097 -1.344 1.00 0.37 C ATOM 205 CG PHE A 37 4.255 6.638 -0.266 1.00 0.39 C ATOM 206 CD1 PHE A 37 3.193 5.893 0.209 1.00 0.44 C ATOM 207 CD2 PHE A 37 4.490 7.889 0.271 1.00 0.52 C ATOM 208 CE1 PHE A 37 2.380 6.383 1.204 1.00 0.52 C ATOM 209 CE2 PHE A 37 3.682 8.387 1.267 1.00 0.61 C ATOM 210 CZ PHE A 37 2.620 7.634 1.737 1.00 0.58 C ATOM 0 H PHE A 37 6.269 5.169 -3.291 1.00 0.38 H new ATOM 0 HA PHE A 37 3.546 5.355 -2.572 1.00 0.36 H new ATOM 0 HB2 PHE A 37 5.503 5.117 -1.043 1.00 0.37 H new ATOM 0 HB3 PHE A 37 6.003 6.745 -1.452 1.00 0.37 H new ATOM 0 HD1 PHE A 37 2.999 4.915 -0.206 1.00 0.44 H new ATOM 0 HD2 PHE A 37 5.316 8.482 -0.094 1.00 0.52 H new ATOM 0 HE1 PHE A 37 1.554 5.790 1.568 1.00 0.52 H new ATOM 0 HE2 PHE A 37 3.876 9.365 1.682 1.00 0.61 H new ATOM 0 HZ PHE A 37 1.982 8.023 2.517 1.00 0.58 H new ATOM 220 N ASP A 38 4.958 8.110 -3.722 1.00 0.39 N ATOM 221 CA ASP A 38 4.653 9.408 -4.319 1.00 0.46 C ATOM 222 C ASP A 38 3.822 9.220 -5.578 1.00 0.44 C ATOM 223 O ASP A 38 2.937 10.021 -5.882 1.00 0.53 O ATOM 224 CB ASP A 38 5.930 10.169 -4.677 1.00 0.57 C ATOM 225 CG ASP A 38 6.808 10.473 -3.483 1.00 1.20 C ATOM 226 OD1 ASP A 38 6.467 11.390 -2.710 1.00 1.20 O ATOM 227 OD2 ASP A 38 7.824 9.781 -3.286 1.00 2.10 O ATOM 0 H ASP A 38 5.946 7.858 -3.739 1.00 0.39 H new ATOM 0 HA ASP A 38 4.094 9.987 -3.584 1.00 0.46 H new ATOM 0 HB2 ASP A 38 6.501 9.585 -5.398 1.00 0.57 H new ATOM 0 HB3 ASP A 38 5.660 11.105 -5.167 1.00 0.57 H new ATOM 232 N LEU A 39 4.125 8.151 -6.305 1.00 0.40 N ATOM 233 CA LEU A 39 3.428 7.819 -7.542 1.00 0.43 C ATOM 234 C LEU A 39 1.948 7.561 -7.294 1.00 0.46 C ATOM 235 O LEU A 39 1.089 8.161 -7.945 1.00 0.55 O ATOM 236 CB LEU A 39 4.076 6.587 -8.183 1.00 0.46 C ATOM 237 CG LEU A 39 3.292 5.945 -9.331 1.00 0.53 C ATOM 238 CD1 LEU A 39 3.152 6.908 -10.500 1.00 1.27 C ATOM 239 CD2 LEU A 39 3.966 4.655 -9.774 1.00 1.09 C ATOM 0 H LEU A 39 4.860 7.490 -6.054 1.00 0.40 H new ATOM 0 HA LEU A 39 3.509 8.670 -8.219 1.00 0.43 H new ATOM 0 HB2 LEU A 39 5.061 6.869 -8.554 1.00 0.46 H new ATOM 0 HB3 LEU A 39 4.230 5.836 -7.408 1.00 0.46 H new ATOM 0 HG LEU A 39 2.291 5.708 -8.971 1.00 0.53 H new ATOM 0 HD11 LEU A 39 2.591 6.428 -11.302 1.00 1.27 H new ATOM 0 HD12 LEU A 39 2.623 7.803 -10.173 1.00 1.27 H new ATOM 0 HD13 LEU A 39 4.141 7.184 -10.864 1.00 1.27 H new ATOM 0 HD21 LEU A 39 3.398 4.209 -10.591 1.00 1.09 H new ATOM 0 HD22 LEU A 39 4.979 4.872 -10.113 1.00 1.09 H new ATOM 0 HD23 LEU A 39 4.005 3.958 -8.937 1.00 1.09 H new ATOM 251 N PHE A 40 1.651 6.669 -6.357 1.00 0.48 N ATOM 252 CA PHE A 40 0.273 6.285 -6.094 1.00 0.58 C ATOM 253 C PHE A 40 -0.492 7.402 -5.401 1.00 0.55 C ATOM 254 O PHE A 40 -1.707 7.521 -5.574 1.00 0.63 O ATOM 255 CB PHE A 40 0.206 4.989 -5.283 1.00 0.74 C ATOM 256 CG PHE A 40 0.844 3.821 -5.983 1.00 0.55 C ATOM 257 CD1 PHE A 40 0.522 3.531 -7.300 1.00 0.92 C ATOM 258 CD2 PHE A 40 1.763 3.015 -5.330 1.00 0.74 C ATOM 259 CE1 PHE A 40 1.102 2.464 -7.952 1.00 1.38 C ATOM 260 CE2 PHE A 40 2.348 1.945 -5.979 1.00 1.01 C ATOM 261 CZ PHE A 40 2.017 1.669 -7.292 1.00 1.36 C ATOM 0 H PHE A 40 2.342 6.201 -5.771 1.00 0.48 H new ATOM 0 HA PHE A 40 -0.206 6.104 -7.056 1.00 0.58 H new ATOM 0 HB2 PHE A 40 0.698 5.143 -4.323 1.00 0.74 H new ATOM 0 HB3 PHE A 40 -0.837 4.753 -5.072 1.00 0.74 H new ATOM 0 HD1 PHE A 40 -0.193 4.150 -7.822 1.00 0.92 H new ATOM 0 HD2 PHE A 40 2.024 3.226 -4.303 1.00 0.74 H new ATOM 0 HE1 PHE A 40 0.841 2.250 -8.978 1.00 1.38 H new ATOM 0 HE2 PHE A 40 3.064 1.324 -5.460 1.00 1.01 H new ATOM 0 HZ PHE A 40 2.473 0.833 -7.801 1.00 1.36 H new ATOM 271 N ASP A 41 0.210 8.229 -4.625 1.00 0.53 N ATOM 272 CA ASP A 41 -0.400 9.433 -4.077 1.00 0.58 C ATOM 273 C ASP A 41 -0.692 10.404 -5.208 1.00 0.69 C ATOM 274 O ASP A 41 0.145 11.226 -5.589 1.00 1.27 O ATOM 275 CB ASP A 41 0.494 10.094 -3.021 1.00 0.65 C ATOM 276 CG ASP A 41 0.000 11.476 -2.601 1.00 0.86 C ATOM 277 OD1 ASP A 41 -1.123 11.565 -2.059 1.00 1.23 O ATOM 278 OD2 ASP A 41 0.728 12.474 -2.799 1.00 1.32 O ATOM 0 H ASP A 41 1.187 8.088 -4.367 1.00 0.53 H new ATOM 0 HA ASP A 41 -1.329 9.153 -3.581 1.00 0.58 H new ATOM 0 HB2 ASP A 41 0.546 9.451 -2.143 1.00 0.65 H new ATOM 0 HB3 ASP A 41 1.507 10.180 -3.413 1.00 0.65 H new ATOM 283 N THR A 42 -1.873 10.257 -5.778 1.00 0.79 N ATOM 284 CA THR A 42 -2.302 11.080 -6.888 1.00 0.92 C ATOM 285 C THR A 42 -3.094 12.274 -6.381 1.00 1.07 C ATOM 286 O THR A 42 -3.573 13.104 -7.154 1.00 1.16 O ATOM 287 CB THR A 42 -3.150 10.256 -7.878 1.00 0.95 C ATOM 288 OG1 THR A 42 -4.057 9.411 -7.156 1.00 1.00 O ATOM 289 CG2 THR A 42 -2.266 9.400 -8.771 1.00 1.08 C ATOM 0 H THR A 42 -2.560 9.563 -5.483 1.00 0.79 H new ATOM 0 HA THR A 42 -1.418 11.443 -7.412 1.00 0.92 H new ATOM 0 HB THR A 42 -3.711 10.950 -8.505 1.00 0.95 H new ATOM 0 HG1 THR A 42 -4.594 8.891 -7.790 1.00 1.00 H new ATOM 0 HG21 THR A 42 -2.889 8.829 -9.460 1.00 1.08 H new ATOM 0 HG22 THR A 42 -1.592 10.042 -9.338 1.00 1.08 H new ATOM 0 HG23 THR A 42 -1.683 8.715 -8.156 1.00 1.08 H new ATOM 297 N ASN A 43 -3.223 12.347 -5.063 1.00 1.32 N ATOM 298 CA ASN A 43 -3.910 13.451 -4.426 1.00 1.61 C ATOM 299 C ASN A 43 -2.906 14.509 -3.990 1.00 1.76 C ATOM 300 O ASN A 43 -2.755 15.523 -4.666 1.00 2.46 O ATOM 301 CB ASN A 43 -4.735 12.957 -3.227 1.00 1.71 C ATOM 302 CG ASN A 43 -5.494 14.073 -2.525 1.00 2.12 C ATOM 303 OD1 ASN A 43 -5.824 15.097 -3.125 1.00 2.53 O ATOM 304 ND2 ASN A 43 -5.800 13.867 -1.251 1.00 2.70 N ATOM 0 H ASN A 43 -2.857 11.649 -4.416 1.00 1.32 H new ATOM 0 HA ASN A 43 -4.596 13.898 -5.146 1.00 1.61 H new ATOM 0 HB2 ASN A 43 -5.444 12.202 -3.567 1.00 1.71 H new ATOM 0 HB3 ASN A 43 -4.071 12.471 -2.512 1.00 1.71 H new ATOM 0 HD21 ASN A 43 -6.327 14.570 -0.733 1.00 2.70 H new ATOM 0 HD22 ASN A 43 -5.508 13.005 -0.789 1.00 2.70 H new ATOM 311 N LYS A 44 -2.182 14.224 -2.898 1.00 1.55 N ATOM 312 CA LYS A 44 -1.252 15.179 -2.264 1.00 1.81 C ATOM 313 C LYS A 44 -1.099 14.871 -0.779 1.00 1.50 C ATOM 314 O LYS A 44 -0.128 15.278 -0.149 1.00 1.91 O ATOM 315 CB LYS A 44 -1.725 16.638 -2.375 1.00 2.48 C ATOM 316 CG LYS A 44 -3.062 16.904 -1.699 1.00 3.08 C ATOM 317 CD LYS A 44 -3.162 18.337 -1.212 1.00 3.52 C ATOM 318 CE LYS A 44 -2.178 18.601 -0.083 1.00 3.55 C ATOM 319 NZ LYS A 44 -2.320 19.968 0.477 1.00 3.97 N ATOM 0 H LYS A 44 -2.223 13.321 -2.425 1.00 1.55 H new ATOM 0 HA LYS A 44 -0.308 15.067 -2.797 1.00 1.81 H new ATOM 0 HB2 LYS A 44 -0.970 17.289 -1.935 1.00 2.48 H new ATOM 0 HB3 LYS A 44 -1.802 16.906 -3.429 1.00 2.48 H new ATOM 0 HG2 LYS A 44 -3.872 16.699 -2.399 1.00 3.08 H new ATOM 0 HG3 LYS A 44 -3.188 16.223 -0.857 1.00 3.08 H new ATOM 0 HD2 LYS A 44 -2.964 19.020 -2.038 1.00 3.52 H new ATOM 0 HD3 LYS A 44 -4.177 18.538 -0.869 1.00 3.52 H new ATOM 0 HE2 LYS A 44 -2.332 17.868 0.709 1.00 3.55 H new ATOM 0 HE3 LYS A 44 -1.161 18.465 -0.451 1.00 3.55 H new ATOM 0 HZ1 LYS A 44 -1.630 20.103 1.243 1.00 3.97 H new ATOM 0 HZ2 LYS A 44 -2.148 20.669 -0.271 1.00 3.97 H new ATOM 0 HZ3 LYS A 44 -3.282 20.091 0.852 1.00 3.97 H new ATOM 333 N THR A 45 -2.083 14.169 -0.228 1.00 1.26 N ATOM 334 CA THR A 45 -2.179 13.950 1.208 1.00 1.25 C ATOM 335 C THR A 45 -1.029 13.091 1.753 1.00 1.10 C ATOM 336 O THR A 45 -0.899 12.920 2.968 1.00 1.73 O ATOM 337 CB THR A 45 -3.549 13.311 1.556 1.00 1.42 C ATOM 338 OG1 THR A 45 -3.697 13.141 2.971 1.00 1.60 O ATOM 339 CG2 THR A 45 -3.720 11.970 0.857 1.00 1.55 C ATOM 0 H THR A 45 -2.835 13.737 -0.765 1.00 1.26 H new ATOM 0 HA THR A 45 -2.098 14.924 1.691 1.00 1.25 H new ATOM 0 HB THR A 45 -4.323 13.993 1.204 1.00 1.42 H new ATOM 0 HG1 THR A 45 -3.280 12.297 3.245 1.00 1.60 H new ATOM 0 HG21 THR A 45 -4.689 11.544 1.119 1.00 1.55 H new ATOM 0 HG22 THR A 45 -3.666 12.113 -0.222 1.00 1.55 H new ATOM 0 HG23 THR A 45 -2.928 11.291 1.173 1.00 1.55 H new ATOM 347 N GLY A 46 -0.193 12.558 0.864 1.00 0.82 N ATOM 348 CA GLY A 46 0.938 11.755 1.297 1.00 0.77 C ATOM 349 C GLY A 46 0.486 10.524 2.047 1.00 0.64 C ATOM 350 O GLY A 46 1.139 10.069 2.985 1.00 0.67 O ATOM 0 H GLY A 46 -0.279 12.668 -0.146 1.00 0.82 H new ATOM 0 HA2 GLY A 46 1.528 11.458 0.430 1.00 0.77 H new ATOM 0 HA3 GLY A 46 1.588 12.354 1.935 1.00 0.77 H new ATOM 354 N SER A 47 -0.655 10.007 1.635 1.00 0.55 N ATOM 355 CA SER A 47 -1.262 8.853 2.264 1.00 0.54 C ATOM 356 C SER A 47 -2.204 8.188 1.274 1.00 0.49 C ATOM 357 O SER A 47 -2.773 8.856 0.415 1.00 0.55 O ATOM 358 CB SER A 47 -1.991 9.276 3.546 1.00 0.68 C ATOM 359 OG SER A 47 -2.446 10.619 3.464 1.00 1.33 O ATOM 0 H SER A 47 -1.189 10.379 0.850 1.00 0.55 H new ATOM 0 HA SER A 47 -0.495 8.132 2.548 1.00 0.54 H new ATOM 0 HB2 SER A 47 -2.839 8.613 3.720 1.00 0.68 H new ATOM 0 HB3 SER A 47 -1.322 9.168 4.399 1.00 0.68 H new ATOM 0 HG SER A 47 -1.676 11.224 3.427 1.00 1.33 H new ATOM 365 N ILE A 48 -2.348 6.877 1.375 1.00 0.45 N ATOM 366 CA ILE A 48 -3.094 6.119 0.381 1.00 0.45 C ATOM 367 C ILE A 48 -4.452 5.707 0.926 1.00 0.47 C ATOM 368 O ILE A 48 -4.541 5.187 2.037 1.00 0.52 O ATOM 369 CB ILE A 48 -2.322 4.846 -0.037 1.00 0.51 C ATOM 370 CG1 ILE A 48 -0.875 5.185 -0.409 1.00 0.67 C ATOM 371 CG2 ILE A 48 -3.021 4.145 -1.193 1.00 1.11 C ATOM 372 CD1 ILE A 48 -0.745 6.183 -1.545 1.00 0.74 C ATOM 0 H ILE A 48 -1.960 6.315 2.133 1.00 0.45 H new ATOM 0 HA ILE A 48 -3.227 6.765 -0.487 1.00 0.45 H new ATOM 0 HB ILE A 48 -2.306 4.166 0.815 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -0.369 5.584 0.470 1.00 0.67 H new ATOM 0 HG13 ILE A 48 -0.357 4.266 -0.686 1.00 0.67 H new ATOM 0 HG21 ILE A 48 -2.460 3.252 -1.470 1.00 1.11 H new ATOM 0 HG22 ILE A 48 -4.029 3.861 -0.890 1.00 1.11 H new ATOM 0 HG23 ILE A 48 -3.075 4.819 -2.048 1.00 1.11 H new ATOM 0 HD11 ILE A 48 0.310 6.369 -1.747 1.00 0.74 H new ATOM 0 HD12 ILE A 48 -1.220 5.780 -2.440 1.00 0.74 H new ATOM 0 HD13 ILE A 48 -1.231 7.118 -1.266 1.00 0.74 H new ATOM 384 N ASP A 49 -5.506 5.954 0.164 1.00 0.50 N ATOM 385 CA ASP A 49 -6.813 5.421 0.499 1.00 0.57 C ATOM 386 C ASP A 49 -7.213 4.394 -0.550 1.00 0.54 C ATOM 387 O ASP A 49 -6.568 4.281 -1.598 1.00 0.51 O ATOM 388 CB ASP A 49 -7.886 6.514 0.663 1.00 0.71 C ATOM 389 CG ASP A 49 -8.459 7.044 -0.632 1.00 0.87 C ATOM 390 OD1 ASP A 49 -9.269 6.338 -1.269 1.00 0.87 O ATOM 391 OD2 ASP A 49 -8.152 8.195 -0.994 1.00 1.51 O ATOM 0 H ASP A 49 -5.481 6.517 -0.686 1.00 0.50 H new ATOM 0 HA ASP A 49 -6.743 4.939 1.474 1.00 0.57 H new ATOM 0 HB2 ASP A 49 -8.701 6.115 1.267 1.00 0.71 H new ATOM 0 HB3 ASP A 49 -7.454 7.346 1.220 1.00 0.71 H new ATOM 396 N TYR A 50 -8.258 3.638 -0.259 1.00 0.63 N ATOM 397 CA TYR A 50 -8.639 2.484 -1.070 1.00 0.68 C ATOM 398 C TYR A 50 -8.941 2.832 -2.532 1.00 0.67 C ATOM 399 O TYR A 50 -9.034 1.931 -3.367 1.00 0.75 O ATOM 400 CB TYR A 50 -9.836 1.758 -0.436 1.00 0.88 C ATOM 401 CG TYR A 50 -11.034 2.641 -0.154 1.00 1.36 C ATOM 402 CD1 TYR A 50 -11.124 3.371 1.023 1.00 1.76 C ATOM 403 CD2 TYR A 50 -12.071 2.748 -1.074 1.00 1.73 C ATOM 404 CE1 TYR A 50 -12.215 4.179 1.278 1.00 2.45 C ATOM 405 CE2 TYR A 50 -13.163 3.555 -0.824 1.00 2.37 C ATOM 406 CZ TYR A 50 -13.232 4.259 0.372 1.00 2.72 C ATOM 407 OH TYR A 50 -14.318 5.070 0.599 1.00 3.44 O ATOM 0 H TYR A 50 -8.867 3.802 0.542 1.00 0.63 H new ATOM 0 HA TYR A 50 -7.772 1.824 -1.087 1.00 0.68 H new ATOM 0 HB2 TYR A 50 -10.145 0.949 -1.098 1.00 0.88 H new ATOM 0 HB3 TYR A 50 -9.512 1.299 0.498 1.00 0.88 H new ATOM 0 HD1 TYR A 50 -10.329 3.306 1.751 1.00 1.76 H new ATOM 0 HD2 TYR A 50 -12.022 2.191 -1.998 1.00 1.73 H new ATOM 0 HE1 TYR A 50 -12.263 4.748 2.195 1.00 2.45 H new ATOM 0 HE2 TYR A 50 -13.957 3.638 -1.552 1.00 2.37 H new ATOM 0 HH TYR A 50 -14.941 5.000 -0.154 1.00 3.44 H new ATOM 417 N HIS A 51 -9.077 4.114 -2.868 1.00 0.68 N ATOM 418 CA HIS A 51 -9.374 4.471 -4.248 1.00 0.81 C ATOM 419 C HIS A 51 -8.116 4.385 -5.120 1.00 0.70 C ATOM 420 O HIS A 51 -8.176 3.875 -6.235 1.00 0.73 O ATOM 421 CB HIS A 51 -10.070 5.845 -4.353 1.00 1.08 C ATOM 422 CG HIS A 51 -9.174 7.034 -4.573 1.00 1.40 C ATOM 423 ND1 HIS A 51 -8.697 7.816 -3.552 1.00 2.17 N ATOM 424 CD2 HIS A 51 -8.713 7.597 -5.716 1.00 1.97 C ATOM 425 CE1 HIS A 51 -7.994 8.809 -4.049 1.00 2.73 C ATOM 426 NE2 HIS A 51 -7.981 8.701 -5.362 1.00 2.56 N ATOM 0 H HIS A 51 -8.989 4.899 -2.223 1.00 0.68 H new ATOM 0 HA HIS A 51 -10.086 3.741 -4.634 1.00 0.81 H new ATOM 0 HB2 HIS A 51 -10.788 5.802 -5.172 1.00 1.08 H new ATOM 0 HB3 HIS A 51 -10.639 6.011 -3.438 1.00 1.08 H new ATOM 0 HD1 HIS A 51 -8.863 7.652 -2.559 1.00 2.17 H new ATOM 0 HD2 HIS A 51 -8.890 7.242 -6.720 1.00 1.97 H new ATOM 0 HE1 HIS A 51 -7.508 9.585 -3.476 1.00 2.73 H new ATOM 435 N GLU A 52 -6.972 4.865 -4.628 1.00 0.68 N ATOM 436 CA GLU A 52 -5.737 4.724 -5.396 1.00 0.69 C ATOM 437 C GLU A 52 -4.947 3.502 -4.942 1.00 0.55 C ATOM 438 O GLU A 52 -3.956 3.128 -5.563 1.00 0.56 O ATOM 439 CB GLU A 52 -4.859 5.981 -5.350 1.00 0.92 C ATOM 440 CG GLU A 52 -4.263 6.309 -3.991 1.00 0.72 C ATOM 441 CD GLU A 52 -5.021 7.397 -3.276 1.00 0.85 C ATOM 442 OE1 GLU A 52 -4.911 8.576 -3.684 1.00 1.21 O ATOM 443 OE2 GLU A 52 -5.734 7.082 -2.311 1.00 1.19 O ATOM 0 H GLU A 52 -6.876 5.340 -3.730 1.00 0.68 H new ATOM 0 HA GLU A 52 -6.036 4.585 -6.435 1.00 0.69 H new ATOM 0 HB2 GLU A 52 -4.046 5.862 -6.066 1.00 0.92 H new ATOM 0 HB3 GLU A 52 -5.454 6.832 -5.682 1.00 0.92 H new ATOM 0 HG2 GLU A 52 -4.256 5.410 -3.374 1.00 0.72 H new ATOM 0 HG3 GLU A 52 -3.225 6.617 -4.118 1.00 0.72 H new ATOM 450 N LEU A 53 -5.396 2.872 -3.862 1.00 0.51 N ATOM 451 CA LEU A 53 -4.772 1.637 -3.397 1.00 0.48 C ATOM 452 C LEU A 53 -4.907 0.550 -4.457 1.00 0.42 C ATOM 453 O LEU A 53 -4.039 -0.307 -4.596 1.00 0.44 O ATOM 454 CB LEU A 53 -5.406 1.163 -2.085 1.00 0.55 C ATOM 455 CG LEU A 53 -4.770 -0.086 -1.466 1.00 0.59 C ATOM 456 CD1 LEU A 53 -3.323 0.174 -1.077 1.00 1.23 C ATOM 457 CD2 LEU A 53 -5.570 -0.553 -0.262 1.00 1.41 C ATOM 0 H LEU A 53 -6.182 3.192 -3.296 1.00 0.51 H new ATOM 0 HA LEU A 53 -3.716 1.837 -3.218 1.00 0.48 H new ATOM 0 HB2 LEU A 53 -5.353 1.975 -1.360 1.00 0.55 H new ATOM 0 HB3 LEU A 53 -6.463 0.963 -2.262 1.00 0.55 H new ATOM 0 HG LEU A 53 -4.781 -0.876 -2.216 1.00 0.59 H new ATOM 0 HD11 LEU A 53 -2.896 -0.729 -0.640 1.00 1.23 H new ATOM 0 HD12 LEU A 53 -2.753 0.453 -1.963 1.00 1.23 H new ATOM 0 HD13 LEU A 53 -3.282 0.984 -0.349 1.00 1.23 H new ATOM 0 HD21 LEU A 53 -5.102 -1.441 0.163 1.00 1.41 H new ATOM 0 HD22 LEU A 53 -5.595 0.238 0.487 1.00 1.41 H new ATOM 0 HD23 LEU A 53 -6.587 -0.792 -0.572 1.00 1.41 H new ATOM 469 N LYS A 54 -5.993 0.615 -5.222 1.00 0.44 N ATOM 470 CA LYS A 54 -6.277 -0.381 -6.253 1.00 0.47 C ATOM 471 C LYS A 54 -5.140 -0.488 -7.266 1.00 0.45 C ATOM 472 O LYS A 54 -4.712 -1.589 -7.607 1.00 0.55 O ATOM 473 CB LYS A 54 -7.578 -0.042 -6.976 1.00 0.59 C ATOM 474 CG LYS A 54 -8.787 -0.001 -6.060 1.00 1.36 C ATOM 475 CD LYS A 54 -10.061 0.326 -6.827 1.00 1.61 C ATOM 476 CE LYS A 54 -9.952 1.658 -7.558 1.00 1.79 C ATOM 477 NZ LYS A 54 -11.202 2.003 -8.285 1.00 2.47 N ATOM 0 H LYS A 54 -6.695 1.351 -5.147 1.00 0.44 H new ATOM 0 HA LYS A 54 -6.377 -1.345 -5.754 1.00 0.47 H new ATOM 0 HB2 LYS A 54 -7.470 0.926 -7.466 1.00 0.59 H new ATOM 0 HB3 LYS A 54 -7.751 -0.779 -7.760 1.00 0.59 H new ATOM 0 HG2 LYS A 54 -8.899 -0.964 -5.561 1.00 1.36 H new ATOM 0 HG3 LYS A 54 -8.629 0.745 -5.281 1.00 1.36 H new ATOM 0 HD2 LYS A 54 -10.267 -0.468 -7.545 1.00 1.61 H new ATOM 0 HD3 LYS A 54 -10.904 0.358 -6.136 1.00 1.61 H new ATOM 0 HE2 LYS A 54 -9.721 2.446 -6.841 1.00 1.79 H new ATOM 0 HE3 LYS A 54 -9.123 1.616 -8.264 1.00 1.79 H new ATOM 0 HZ1 LYS A 54 -11.082 2.917 -8.767 1.00 2.47 H new ATOM 0 HZ2 LYS A 54 -11.410 1.265 -8.988 1.00 2.47 H new ATOM 0 HZ3 LYS A 54 -11.990 2.069 -7.609 1.00 2.47 H new ATOM 491 N VAL A 55 -4.642 0.655 -7.731 1.00 0.44 N ATOM 492 CA VAL A 55 -3.581 0.658 -8.733 1.00 0.48 C ATOM 493 C VAL A 55 -2.263 0.183 -8.125 1.00 0.46 C ATOM 494 O VAL A 55 -1.430 -0.397 -8.814 1.00 0.50 O ATOM 495 CB VAL A 55 -3.392 2.044 -9.401 1.00 0.60 C ATOM 496 CG1 VAL A 55 -4.673 2.476 -10.095 1.00 1.21 C ATOM 497 CG2 VAL A 55 -2.949 3.092 -8.398 1.00 1.16 C ATOM 0 H VAL A 55 -4.952 1.580 -7.434 1.00 0.44 H new ATOM 0 HA VAL A 55 -3.889 -0.037 -9.514 1.00 0.48 H new ATOM 0 HB VAL A 55 -2.603 1.949 -10.147 1.00 0.60 H new ATOM 0 HG11 VAL A 55 -4.524 3.451 -10.559 1.00 1.21 H new ATOM 0 HG12 VAL A 55 -4.936 1.746 -10.860 1.00 1.21 H new ATOM 0 HG13 VAL A 55 -5.479 2.541 -9.364 1.00 1.21 H new ATOM 0 HG21 VAL A 55 -2.827 4.050 -8.903 1.00 1.16 H new ATOM 0 HG22 VAL A 55 -3.702 3.188 -7.615 1.00 1.16 H new ATOM 0 HG23 VAL A 55 -2.000 2.792 -7.954 1.00 1.16 H new ATOM 507 N ALA A 56 -2.099 0.402 -6.824 1.00 0.46 N ATOM 508 CA ALA A 56 -0.923 -0.077 -6.111 1.00 0.51 C ATOM 509 C ALA A 56 -0.960 -1.594 -6.002 1.00 0.49 C ATOM 510 O ALA A 56 0.026 -2.279 -6.275 1.00 0.58 O ATOM 511 CB ALA A 56 -0.845 0.554 -4.728 1.00 0.55 C ATOM 0 H ALA A 56 -2.767 0.909 -6.243 1.00 0.46 H new ATOM 0 HA ALA A 56 -0.033 0.212 -6.670 1.00 0.51 H new ATOM 0 HB1 ALA A 56 0.040 0.185 -4.209 1.00 0.55 H new ATOM 0 HB2 ALA A 56 -0.783 1.638 -4.826 1.00 0.55 H new ATOM 0 HB3 ALA A 56 -1.736 0.292 -4.158 1.00 0.55 H new ATOM 517 N MET A 57 -2.122 -2.104 -5.616 1.00 0.44 N ATOM 518 CA MET A 57 -2.334 -3.542 -5.482 1.00 0.49 C ATOM 519 C MET A 57 -2.110 -4.240 -6.818 1.00 0.48 C ATOM 520 O MET A 57 -1.489 -5.300 -6.884 1.00 0.55 O ATOM 521 CB MET A 57 -3.756 -3.815 -4.986 1.00 0.59 C ATOM 522 CG MET A 57 -4.070 -3.172 -3.644 1.00 0.70 C ATOM 523 SD MET A 57 -3.225 -3.962 -2.268 1.00 1.75 S ATOM 524 CE MET A 57 -4.153 -5.485 -2.161 1.00 1.48 C ATOM 0 H MET A 57 -2.940 -1.539 -5.388 1.00 0.44 H new ATOM 0 HA MET A 57 -1.619 -3.934 -4.758 1.00 0.49 H new ATOM 0 HB2 MET A 57 -4.466 -3.451 -5.728 1.00 0.59 H new ATOM 0 HB3 MET A 57 -3.903 -4.892 -4.906 1.00 0.59 H new ATOM 0 HG2 MET A 57 -3.790 -2.119 -3.678 1.00 0.70 H new ATOM 0 HG3 MET A 57 -5.146 -3.211 -3.472 1.00 0.70 H new ATOM 0 HE1 MET A 57 -3.512 -6.275 -1.768 1.00 1.48 H new ATOM 0 HE2 MET A 57 -5.006 -5.346 -1.497 1.00 1.48 H new ATOM 0 HE3 MET A 57 -4.508 -5.765 -3.153 1.00 1.48 H new ATOM 534 N ARG A 58 -2.611 -3.627 -7.884 1.00 0.48 N ATOM 535 CA ARG A 58 -2.459 -4.172 -9.229 1.00 0.55 C ATOM 536 C ARG A 58 -1.006 -4.114 -9.687 1.00 0.59 C ATOM 537 O ARG A 58 -0.489 -5.086 -10.236 1.00 0.68 O ATOM 538 CB ARG A 58 -3.354 -3.422 -10.213 1.00 0.68 C ATOM 539 CG ARG A 58 -4.814 -3.830 -10.129 1.00 1.10 C ATOM 540 CD ARG A 58 -5.699 -2.937 -10.982 1.00 1.25 C ATOM 541 NE ARG A 58 -5.212 -2.809 -12.356 1.00 1.66 N ATOM 542 CZ ARG A 58 -5.996 -2.539 -13.398 1.00 2.15 C ATOM 543 NH1 ARG A 58 -7.316 -2.508 -13.250 1.00 2.27 N ATOM 544 NH2 ARG A 58 -5.462 -2.320 -14.593 1.00 2.97 N ATOM 0 H ARG A 58 -3.128 -2.749 -7.843 1.00 0.48 H new ATOM 0 HA ARG A 58 -2.764 -5.218 -9.202 1.00 0.55 H new ATOM 0 HB2 ARG A 58 -3.272 -2.352 -10.025 1.00 0.68 H new ATOM 0 HB3 ARG A 58 -2.993 -3.596 -11.227 1.00 0.68 H new ATOM 0 HG2 ARG A 58 -4.921 -4.865 -10.454 1.00 1.10 H new ATOM 0 HG3 ARG A 58 -5.145 -3.785 -9.091 1.00 1.10 H new ATOM 0 HD2 ARG A 58 -6.711 -3.341 -10.995 1.00 1.25 H new ATOM 0 HD3 ARG A 58 -5.757 -1.948 -10.527 1.00 1.25 H new ATOM 0 HE ARG A 58 -4.214 -2.934 -12.525 1.00 1.66 H new ATOM 0 HH11 ARG A 58 -7.731 -2.691 -12.337 1.00 2.27 H new ATOM 0 HH12 ARG A 58 -7.914 -2.301 -14.050 1.00 2.27 H new ATOM 0 HH21 ARG A 58 -4.450 -2.358 -14.714 1.00 2.97 H new ATOM 0 HH22 ARG A 58 -6.064 -2.113 -15.390 1.00 2.97 H new ATOM 558 N ALA A 59 -0.350 -2.979 -9.438 1.00 0.60 N ATOM 559 CA ALA A 59 1.047 -2.792 -9.828 1.00 0.72 C ATOM 560 C ALA A 59 1.937 -3.877 -9.234 1.00 0.73 C ATOM 561 O ALA A 59 2.919 -4.296 -9.851 1.00 0.84 O ATOM 562 CB ALA A 59 1.541 -1.420 -9.399 1.00 0.81 C ATOM 0 H ALA A 59 -0.765 -2.175 -8.967 1.00 0.60 H new ATOM 0 HA ALA A 59 1.100 -2.865 -10.914 1.00 0.72 H new ATOM 0 HB1 ALA A 59 2.582 -1.299 -9.697 1.00 0.81 H new ATOM 0 HB2 ALA A 59 0.935 -0.650 -9.875 1.00 0.81 H new ATOM 0 HB3 ALA A 59 1.461 -1.327 -8.316 1.00 0.81 H new ATOM 568 N LEU A 60 1.599 -4.321 -8.033 1.00 0.68 N ATOM 569 CA LEU A 60 2.309 -5.417 -7.390 1.00 0.78 C ATOM 570 C LEU A 60 1.819 -6.747 -7.942 1.00 0.78 C ATOM 571 O LEU A 60 2.611 -7.614 -8.312 1.00 0.96 O ATOM 572 CB LEU A 60 2.088 -5.370 -5.883 1.00 0.80 C ATOM 573 CG LEU A 60 2.495 -4.061 -5.212 1.00 0.95 C ATOM 574 CD1 LEU A 60 1.949 -4.012 -3.800 1.00 1.82 C ATOM 575 CD2 LEU A 60 4.008 -3.905 -5.211 1.00 1.32 C ATOM 0 H LEU A 60 0.832 -3.936 -7.481 1.00 0.68 H new ATOM 0 HA LEU A 60 3.375 -5.316 -7.596 1.00 0.78 H new ATOM 0 HB2 LEU A 60 1.033 -5.552 -5.680 1.00 0.80 H new ATOM 0 HB3 LEU A 60 2.647 -6.185 -5.423 1.00 0.80 H new ATOM 0 HG LEU A 60 2.073 -3.231 -5.778 1.00 0.95 H new ATOM 0 HD11 LEU A 60 2.244 -3.075 -3.328 1.00 1.82 H new ATOM 0 HD12 LEU A 60 0.861 -4.078 -3.828 1.00 1.82 H new ATOM 0 HD13 LEU A 60 2.348 -4.848 -3.226 1.00 1.82 H new ATOM 0 HD21 LEU A 60 4.277 -2.965 -4.728 1.00 1.32 H new ATOM 0 HD22 LEU A 60 4.459 -4.735 -4.667 1.00 1.32 H new ATOM 0 HD23 LEU A 60 4.374 -3.903 -6.238 1.00 1.32 H new ATOM 587 N GLY A 61 0.505 -6.890 -8.006 1.00 0.68 N ATOM 588 CA GLY A 61 -0.084 -8.091 -8.547 1.00 0.72 C ATOM 589 C GLY A 61 -1.011 -8.784 -7.576 1.00 0.75 C ATOM 590 O GLY A 61 -0.871 -9.979 -7.318 1.00 0.96 O ATOM 0 H GLY A 61 -0.166 -6.190 -7.690 1.00 0.68 H new ATOM 0 HA2 GLY A 61 -0.636 -7.842 -9.453 1.00 0.72 H new ATOM 0 HA3 GLY A 61 0.710 -8.779 -8.837 1.00 0.72 H new ATOM 594 N PHE A 62 -1.964 -8.040 -7.038 1.00 0.72 N ATOM 595 CA PHE A 62 -2.946 -8.611 -6.130 1.00 0.80 C ATOM 596 C PHE A 62 -4.324 -8.662 -6.767 1.00 0.89 C ATOM 597 O PHE A 62 -4.687 -7.797 -7.568 1.00 1.01 O ATOM 598 CB PHE A 62 -3.044 -7.802 -4.838 1.00 0.78 C ATOM 599 CG PHE A 62 -1.810 -7.827 -3.990 1.00 0.80 C ATOM 600 CD1 PHE A 62 -1.319 -9.017 -3.484 1.00 0.97 C ATOM 601 CD2 PHE A 62 -1.153 -6.651 -3.688 1.00 0.80 C ATOM 602 CE1 PHE A 62 -0.189 -9.033 -2.693 1.00 1.08 C ATOM 603 CE2 PHE A 62 -0.026 -6.657 -2.896 1.00 0.91 C ATOM 604 CZ PHE A 62 0.458 -7.850 -2.397 1.00 1.03 C ATOM 0 H PHE A 62 -2.079 -7.042 -7.214 1.00 0.72 H new ATOM 0 HA PHE A 62 -2.609 -9.623 -5.905 1.00 0.80 H new ATOM 0 HB2 PHE A 62 -3.275 -6.767 -5.090 1.00 0.78 H new ATOM 0 HB3 PHE A 62 -3.880 -8.181 -4.250 1.00 0.78 H new ATOM 0 HD1 PHE A 62 -1.826 -9.943 -3.711 1.00 0.97 H new ATOM 0 HD2 PHE A 62 -1.527 -5.716 -4.077 1.00 0.80 H new ATOM 0 HE1 PHE A 62 0.188 -9.968 -2.306 1.00 1.08 H new ATOM 0 HE2 PHE A 62 0.478 -5.730 -2.666 1.00 0.91 H new ATOM 0 HZ PHE A 62 1.342 -7.858 -1.776 1.00 1.03 H new ATOM 614 N ASP A 63 -5.077 -9.687 -6.412 1.00 1.21 N ATOM 615 CA ASP A 63 -6.487 -9.770 -6.754 1.00 1.42 C ATOM 616 C ASP A 63 -7.304 -9.946 -5.477 1.00 1.36 C ATOM 617 O ASP A 63 -7.570 -11.056 -5.026 1.00 1.98 O ATOM 618 CB ASP A 63 -6.764 -10.896 -7.769 1.00 1.81 C ATOM 619 CG ASP A 63 -6.153 -12.237 -7.388 1.00 2.36 C ATOM 620 OD1 ASP A 63 -4.943 -12.436 -7.611 1.00 2.85 O ATOM 621 OD2 ASP A 63 -6.879 -13.093 -6.836 1.00 2.74 O ATOM 0 H ASP A 63 -4.730 -10.485 -5.879 1.00 1.21 H new ATOM 0 HA ASP A 63 -6.787 -8.842 -7.240 1.00 1.42 H new ATOM 0 HB2 ASP A 63 -7.842 -11.017 -7.877 1.00 1.81 H new ATOM 0 HB3 ASP A 63 -6.378 -10.596 -8.743 1.00 1.81 H new ATOM 626 N VAL A 64 -7.661 -8.821 -4.874 1.00 0.90 N ATOM 627 CA VAL A 64 -8.327 -8.817 -3.574 1.00 0.93 C ATOM 628 C VAL A 64 -9.783 -8.394 -3.696 1.00 0.86 C ATOM 629 O VAL A 64 -10.591 -8.669 -2.804 1.00 0.95 O ATOM 630 CB VAL A 64 -7.613 -7.878 -2.583 1.00 1.16 C ATOM 631 CG1 VAL A 64 -6.229 -8.409 -2.251 1.00 1.35 C ATOM 632 CG2 VAL A 64 -7.527 -6.473 -3.157 1.00 1.33 C ATOM 0 H VAL A 64 -7.500 -7.893 -5.265 1.00 0.90 H new ATOM 0 HA VAL A 64 -8.283 -9.839 -3.196 1.00 0.93 H new ATOM 0 HB VAL A 64 -8.193 -7.838 -1.661 1.00 1.16 H new ATOM 0 HG11 VAL A 64 -5.739 -7.734 -1.550 1.00 1.35 H new ATOM 0 HG12 VAL A 64 -6.317 -9.398 -1.801 1.00 1.35 H new ATOM 0 HG13 VAL A 64 -5.637 -8.477 -3.164 1.00 1.35 H new ATOM 0 HG21 VAL A 64 -7.020 -5.820 -2.446 1.00 1.33 H new ATOM 0 HG22 VAL A 64 -6.967 -6.496 -4.092 1.00 1.33 H new ATOM 0 HG23 VAL A 64 -8.532 -6.095 -3.345 1.00 1.33 H new ATOM 642 N LYS A 65 -10.109 -7.724 -4.803 1.00 0.88 N ATOM 643 CA LYS A 65 -11.466 -7.245 -5.054 1.00 0.94 C ATOM 644 C LYS A 65 -11.859 -6.186 -4.022 1.00 0.80 C ATOM 645 O LYS A 65 -11.040 -5.780 -3.197 1.00 0.74 O ATOM 646 CB LYS A 65 -12.467 -8.411 -5.040 1.00 1.18 C ATOM 647 CG LYS A 65 -12.515 -9.245 -6.320 1.00 1.54 C ATOM 648 CD LYS A 65 -11.182 -9.900 -6.665 1.00 1.58 C ATOM 649 CE LYS A 65 -10.383 -9.068 -7.659 1.00 1.75 C ATOM 650 NZ LYS A 65 -11.085 -8.936 -8.964 1.00 2.52 N ATOM 0 H LYS A 65 -9.445 -7.500 -5.544 1.00 0.88 H new ATOM 0 HA LYS A 65 -11.490 -6.789 -6.044 1.00 0.94 H new ATOM 0 HB2 LYS A 65 -12.222 -9.069 -4.206 1.00 1.18 H new ATOM 0 HB3 LYS A 65 -13.463 -8.011 -4.849 1.00 1.18 H new ATOM 0 HG2 LYS A 65 -13.275 -10.019 -6.212 1.00 1.54 H new ATOM 0 HG3 LYS A 65 -12.824 -8.608 -7.149 1.00 1.54 H new ATOM 0 HD2 LYS A 65 -10.598 -10.038 -5.755 1.00 1.58 H new ATOM 0 HD3 LYS A 65 -11.361 -10.891 -7.082 1.00 1.58 H new ATOM 0 HE2 LYS A 65 -10.204 -8.077 -7.242 1.00 1.75 H new ATOM 0 HE3 LYS A 65 -9.408 -9.529 -7.817 1.00 1.75 H new ATOM 0 HZ1 LYS A 65 -10.387 -8.791 -9.721 1.00 2.52 H new ATOM 0 HZ2 LYS A 65 -11.628 -9.802 -9.155 1.00 2.52 H new ATOM 0 HZ3 LYS A 65 -11.732 -8.123 -8.929 1.00 2.52 H new ATOM 664 N LYS A 66 -13.100 -5.730 -4.079 1.00 0.87 N ATOM 665 CA LYS A 66 -13.576 -4.701 -3.160 1.00 0.86 C ATOM 666 C LYS A 66 -13.561 -5.178 -1.696 1.00 0.77 C ATOM 667 O LYS A 66 -12.941 -4.530 -0.854 1.00 0.71 O ATOM 668 CB LYS A 66 -14.981 -4.223 -3.549 1.00 1.09 C ATOM 669 CG LYS A 66 -15.471 -3.037 -2.730 1.00 1.44 C ATOM 670 CD LYS A 66 -14.620 -1.797 -2.977 1.00 1.88 C ATOM 671 CE LYS A 66 -14.996 -0.651 -2.049 1.00 2.34 C ATOM 672 NZ LYS A 66 -16.440 -0.308 -2.131 1.00 2.94 N ATOM 0 H LYS A 66 -13.797 -6.054 -4.750 1.00 0.87 H new ATOM 0 HA LYS A 66 -12.884 -3.862 -3.241 1.00 0.86 H new ATOM 0 HB2 LYS A 66 -14.984 -3.951 -4.604 1.00 1.09 H new ATOM 0 HB3 LYS A 66 -15.682 -5.049 -3.431 1.00 1.09 H new ATOM 0 HG2 LYS A 66 -16.509 -2.823 -2.983 1.00 1.44 H new ATOM 0 HG3 LYS A 66 -15.447 -3.291 -1.670 1.00 1.44 H new ATOM 0 HD2 LYS A 66 -13.568 -2.046 -2.837 1.00 1.88 H new ATOM 0 HD3 LYS A 66 -14.737 -1.478 -4.013 1.00 1.88 H new ATOM 0 HE2 LYS A 66 -14.747 -0.921 -1.023 1.00 2.34 H new ATOM 0 HE3 LYS A 66 -14.402 0.227 -2.301 1.00 2.34 H new ATOM 0 HZ1 LYS A 66 -16.619 0.569 -1.602 1.00 2.94 H new ATOM 0 HZ2 LYS A 66 -16.709 -0.173 -3.127 1.00 2.94 H new ATOM 0 HZ3 LYS A 66 -17.004 -1.080 -1.722 1.00 2.94 H new ATOM 686 N PRO A 67 -14.222 -6.315 -1.365 1.00 0.88 N ATOM 687 CA PRO A 67 -14.375 -6.778 0.025 1.00 0.94 C ATOM 688 C PRO A 67 -13.062 -6.863 0.805 1.00 0.86 C ATOM 689 O PRO A 67 -12.990 -6.444 1.963 1.00 0.89 O ATOM 690 CB PRO A 67 -14.993 -8.178 -0.114 1.00 1.14 C ATOM 691 CG PRO A 67 -14.853 -8.538 -1.554 1.00 1.21 C ATOM 692 CD PRO A 67 -14.883 -7.240 -2.300 1.00 1.05 C ATOM 0 HA PRO A 67 -14.981 -6.072 0.592 1.00 0.94 H new ATOM 0 HB2 PRO A 67 -14.478 -8.898 0.522 1.00 1.14 H new ATOM 0 HB3 PRO A 67 -16.040 -8.176 0.189 1.00 1.14 H new ATOM 0 HG2 PRO A 67 -13.920 -9.072 -1.735 1.00 1.21 H new ATOM 0 HG3 PRO A 67 -15.663 -9.193 -1.875 1.00 1.21 H new ATOM 0 HD2 PRO A 67 -14.351 -7.306 -3.249 1.00 1.05 H new ATOM 0 HD3 PRO A 67 -15.902 -6.927 -2.527 1.00 1.05 H new ATOM 700 N GLU A 68 -12.016 -7.384 0.180 1.00 0.82 N ATOM 701 CA GLU A 68 -10.770 -7.620 0.894 1.00 0.81 C ATOM 702 C GLU A 68 -9.810 -6.444 0.768 1.00 0.68 C ATOM 703 O GLU A 68 -8.757 -6.439 1.400 1.00 0.72 O ATOM 704 CB GLU A 68 -10.105 -8.908 0.408 1.00 0.91 C ATOM 705 CG GLU A 68 -10.950 -10.137 0.670 1.00 1.63 C ATOM 706 CD GLU A 68 -10.211 -11.431 0.401 1.00 1.76 C ATOM 707 OE1 GLU A 68 -9.470 -11.897 1.291 1.00 1.77 O ATOM 708 OE2 GLU A 68 -10.365 -11.988 -0.705 1.00 2.38 O ATOM 0 H GLU A 68 -12.004 -7.648 -0.805 1.00 0.82 H new ATOM 0 HA GLU A 68 -11.018 -7.729 1.950 1.00 0.81 H new ATOM 0 HB2 GLU A 68 -9.908 -8.829 -0.661 1.00 0.91 H new ATOM 0 HB3 GLU A 68 -9.141 -9.023 0.903 1.00 0.91 H new ATOM 0 HG2 GLU A 68 -11.286 -10.126 1.707 1.00 1.63 H new ATOM 0 HG3 GLU A 68 -11.842 -10.098 0.045 1.00 1.63 H new ATOM 715 N ILE A 69 -10.163 -5.438 -0.024 1.00 0.65 N ATOM 716 CA ILE A 69 -9.270 -4.298 -0.189 1.00 0.63 C ATOM 717 C ILE A 69 -9.567 -3.198 0.838 1.00 0.58 C ATOM 718 O ILE A 69 -8.647 -2.629 1.428 1.00 0.61 O ATOM 719 CB ILE A 69 -9.278 -3.727 -1.635 1.00 0.72 C ATOM 720 CG1 ILE A 69 -8.023 -2.882 -1.873 1.00 0.76 C ATOM 721 CG2 ILE A 69 -10.526 -2.900 -1.911 1.00 1.23 C ATOM 722 CD1 ILE A 69 -7.838 -2.462 -3.316 1.00 0.95 C ATOM 0 H ILE A 69 -11.036 -5.387 -0.549 1.00 0.65 H new ATOM 0 HA ILE A 69 -8.263 -4.673 -0.006 1.00 0.63 H new ATOM 0 HB ILE A 69 -9.284 -4.572 -2.324 1.00 0.72 H new ATOM 0 HG12 ILE A 69 -8.072 -1.991 -1.248 1.00 0.76 H new ATOM 0 HG13 ILE A 69 -7.148 -3.448 -1.553 1.00 0.76 H new ATOM 0 HG21 ILE A 69 -10.492 -2.520 -2.932 1.00 1.23 H new ATOM 0 HG22 ILE A 69 -11.411 -3.524 -1.785 1.00 1.23 H new ATOM 0 HG23 ILE A 69 -10.570 -2.064 -1.213 1.00 1.23 H new ATOM 0 HD11 ILE A 69 -6.929 -1.867 -3.408 1.00 0.95 H new ATOM 0 HD12 ILE A 69 -7.757 -3.348 -3.945 1.00 0.95 H new ATOM 0 HD13 ILE A 69 -8.695 -1.868 -3.635 1.00 0.95 H new ATOM 734 N LEU A 70 -10.841 -2.913 1.092 1.00 0.60 N ATOM 735 CA LEU A 70 -11.166 -1.891 2.074 1.00 0.63 C ATOM 736 C LEU A 70 -10.937 -2.441 3.477 1.00 0.63 C ATOM 737 O LEU A 70 -10.528 -1.709 4.375 1.00 0.68 O ATOM 738 CB LEU A 70 -12.597 -1.316 1.885 1.00 0.77 C ATOM 739 CG LEU A 70 -13.799 -2.137 2.399 1.00 0.82 C ATOM 740 CD1 LEU A 70 -13.758 -3.555 1.880 1.00 1.13 C ATOM 741 CD2 LEU A 70 -13.871 -2.120 3.922 1.00 1.08 C ATOM 0 H LEU A 70 -11.641 -3.361 0.646 1.00 0.60 H new ATOM 0 HA LEU A 70 -10.497 -1.044 1.923 1.00 0.63 H new ATOM 0 HB2 LEU A 70 -12.629 -0.342 2.373 1.00 0.77 H new ATOM 0 HB3 LEU A 70 -12.746 -1.144 0.819 1.00 0.77 H new ATOM 0 HG LEU A 70 -14.703 -1.665 2.015 1.00 0.82 H new ATOM 0 HD11 LEU A 70 -14.618 -4.107 2.260 1.00 1.13 H new ATOM 0 HD12 LEU A 70 -13.786 -3.545 0.790 1.00 1.13 H new ATOM 0 HD13 LEU A 70 -12.840 -4.038 2.214 1.00 1.13 H new ATOM 0 HD21 LEU A 70 -14.728 -2.707 4.252 1.00 1.08 H new ATOM 0 HD22 LEU A 70 -12.957 -2.548 4.334 1.00 1.08 H new ATOM 0 HD23 LEU A 70 -13.979 -1.093 4.270 1.00 1.08 H new ATOM 753 N GLU A 71 -11.188 -3.738 3.659 1.00 0.64 N ATOM 754 CA GLU A 71 -10.938 -4.379 4.939 1.00 0.70 C ATOM 755 C GLU A 71 -9.443 -4.428 5.186 1.00 0.65 C ATOM 756 O GLU A 71 -8.986 -4.404 6.326 1.00 0.70 O ATOM 757 CB GLU A 71 -11.529 -5.788 4.971 1.00 0.85 C ATOM 758 CG GLU A 71 -11.299 -6.516 6.288 1.00 1.17 C ATOM 759 CD GLU A 71 -11.881 -5.782 7.485 1.00 1.22 C ATOM 760 OE1 GLU A 71 -11.184 -4.925 8.066 1.00 1.61 O ATOM 761 OE2 GLU A 71 -13.036 -6.075 7.862 1.00 1.66 O ATOM 0 H GLU A 71 -11.561 -4.357 2.939 1.00 0.64 H new ATOM 0 HA GLU A 71 -11.421 -3.800 5.726 1.00 0.70 H new ATOM 0 HB2 GLU A 71 -12.601 -5.728 4.781 1.00 0.85 H new ATOM 0 HB3 GLU A 71 -11.094 -6.374 4.161 1.00 0.85 H new ATOM 0 HG2 GLU A 71 -11.742 -7.510 6.229 1.00 1.17 H new ATOM 0 HG3 GLU A 71 -10.228 -6.652 6.439 1.00 1.17 H new ATOM 768 N LEU A 72 -8.684 -4.460 4.101 1.00 0.62 N ATOM 769 CA LEU A 72 -7.242 -4.420 4.195 1.00 0.68 C ATOM 770 C LEU A 72 -6.817 -3.138 4.898 1.00 0.67 C ATOM 771 O LEU A 72 -5.834 -3.109 5.633 1.00 0.74 O ATOM 772 CB LEU A 72 -6.617 -4.528 2.791 1.00 0.74 C ATOM 773 CG LEU A 72 -5.085 -4.627 2.722 1.00 0.92 C ATOM 774 CD1 LEU A 72 -4.669 -5.309 1.430 1.00 1.07 C ATOM 775 CD2 LEU A 72 -4.434 -3.252 2.799 1.00 1.01 C ATOM 0 H LEU A 72 -9.047 -4.513 3.149 1.00 0.62 H new ATOM 0 HA LEU A 72 -6.886 -5.267 4.781 1.00 0.68 H new ATOM 0 HB2 LEU A 72 -7.037 -5.405 2.298 1.00 0.74 H new ATOM 0 HB3 LEU A 72 -6.928 -3.658 2.213 1.00 0.74 H new ATOM 0 HG LEU A 72 -4.750 -5.214 3.577 1.00 0.92 H new ATOM 0 HD11 LEU A 72 -3.582 -5.376 1.388 1.00 1.07 H new ATOM 0 HD12 LEU A 72 -5.096 -6.311 1.394 1.00 1.07 H new ATOM 0 HD13 LEU A 72 -5.030 -4.730 0.580 1.00 1.07 H new ATOM 0 HD21 LEU A 72 -3.350 -3.359 2.747 1.00 1.01 H new ATOM 0 HD22 LEU A 72 -4.778 -2.639 1.966 1.00 1.01 H new ATOM 0 HD23 LEU A 72 -4.707 -2.772 3.739 1.00 1.01 H new ATOM 787 N MET A 73 -7.600 -2.086 4.709 1.00 0.70 N ATOM 788 CA MET A 73 -7.288 -0.801 5.293 1.00 0.82 C ATOM 789 C MET A 73 -8.042 -0.634 6.585 1.00 0.85 C ATOM 790 O MET A 73 -7.595 0.050 7.485 1.00 1.02 O ATOM 791 CB MET A 73 -7.628 0.329 4.334 1.00 0.96 C ATOM 792 CG MET A 73 -6.685 0.402 3.153 1.00 0.98 C ATOM 793 SD MET A 73 -7.024 1.814 2.093 1.00 1.29 S ATOM 794 CE MET A 73 -6.873 3.145 3.280 1.00 0.76 C ATOM 0 H MET A 73 -8.456 -2.103 4.154 1.00 0.70 H new ATOM 0 HA MET A 73 -6.217 -0.761 5.494 1.00 0.82 H new ATOM 0 HB2 MET A 73 -8.647 0.197 3.971 1.00 0.96 H new ATOM 0 HB3 MET A 73 -7.602 1.276 4.873 1.00 0.96 H new ATOM 0 HG2 MET A 73 -5.658 0.460 3.514 1.00 0.98 H new ATOM 0 HG3 MET A 73 -6.766 -0.515 2.569 1.00 0.98 H new ATOM 0 HE1 MET A 73 -7.681 3.861 3.129 1.00 0.76 H new ATOM 0 HE2 MET A 73 -6.932 2.740 4.290 1.00 0.76 H new ATOM 0 HE3 MET A 73 -5.914 3.646 3.145 1.00 0.76 H new ATOM 804 N ASN A 74 -9.183 -1.285 6.671 1.00 0.82 N ATOM 805 CA ASN A 74 -9.991 -1.227 7.868 1.00 0.94 C ATOM 806 C ASN A 74 -9.237 -1.881 9.026 1.00 0.92 C ATOM 807 O ASN A 74 -9.206 -1.352 10.138 1.00 1.00 O ATOM 808 CB ASN A 74 -11.343 -1.913 7.631 1.00 1.05 C ATOM 809 CG ASN A 74 -12.394 -1.470 8.626 1.00 1.26 C ATOM 810 OD1 ASN A 74 -11.939 -0.972 9.756 1.00 1.62 O flip ATOM 811 ND2 ASN A 74 -13.594 -1.542 8.366 1.00 1.88 N flip ATOM 0 H ASN A 74 -9.571 -1.861 5.924 1.00 0.82 H new ATOM 0 HA ASN A 74 -10.186 -0.186 8.124 1.00 0.94 H new ATOM 0 HB2 ASN A 74 -11.687 -1.693 6.620 1.00 1.05 H new ATOM 0 HB3 ASN A 74 -11.216 -2.994 7.697 1.00 1.05 H new ATOM 0 HD21 ASN A 74 -13.900 -1.936 7.476 1.00 1.88 H new ATOM 0 HD22 ASN A 74 -14.283 -1.208 9.040 1.00 1.88 H new ATOM 818 N GLU A 75 -8.634 -3.032 8.755 1.00 0.88 N ATOM 819 CA GLU A 75 -7.781 -3.712 9.728 1.00 0.95 C ATOM 820 C GLU A 75 -6.513 -2.918 10.048 1.00 0.85 C ATOM 821 O GLU A 75 -6.078 -2.874 11.201 1.00 0.90 O ATOM 822 CB GLU A 75 -7.388 -5.092 9.208 1.00 1.07 C ATOM 823 CG GLU A 75 -8.451 -6.151 9.425 1.00 1.66 C ATOM 824 CD GLU A 75 -8.663 -6.451 10.893 1.00 2.20 C ATOM 825 OE1 GLU A 75 -7.715 -6.918 11.554 1.00 2.73 O ATOM 826 OE2 GLU A 75 -9.789 -6.225 11.389 1.00 2.59 O ATOM 0 H GLU A 75 -8.720 -3.519 7.863 1.00 0.88 H new ATOM 0 HA GLU A 75 -8.360 -3.804 10.647 1.00 0.95 H new ATOM 0 HB2 GLU A 75 -7.171 -5.021 8.142 1.00 1.07 H new ATOM 0 HB3 GLU A 75 -6.468 -5.407 9.700 1.00 1.07 H new ATOM 0 HG2 GLU A 75 -9.390 -5.817 8.984 1.00 1.66 H new ATOM 0 HG3 GLU A 75 -8.163 -7.065 8.906 1.00 1.66 H new ATOM 833 N TYR A 76 -5.916 -2.299 9.033 1.00 0.80 N ATOM 834 CA TYR A 76 -4.604 -1.664 9.194 1.00 0.80 C ATOM 835 C TYR A 76 -4.706 -0.223 9.687 1.00 0.84 C ATOM 836 O TYR A 76 -3.857 0.232 10.458 1.00 1.09 O ATOM 837 CB TYR A 76 -3.816 -1.712 7.879 1.00 0.81 C ATOM 838 CG TYR A 76 -3.364 -3.108 7.486 1.00 0.80 C ATOM 839 CD1 TYR A 76 -3.581 -4.195 8.327 1.00 1.22 C ATOM 840 CD2 TYR A 76 -2.711 -3.339 6.279 1.00 1.28 C ATOM 841 CE1 TYR A 76 -3.158 -5.465 7.976 1.00 1.44 C ATOM 842 CE2 TYR A 76 -2.289 -4.605 5.923 1.00 1.65 C ATOM 843 CZ TYR A 76 -2.557 -5.673 6.760 1.00 1.51 C ATOM 844 OH TYR A 76 -2.079 -6.920 6.422 1.00 1.98 O ATOM 0 H TYR A 76 -6.313 -2.222 8.097 1.00 0.80 H new ATOM 0 HA TYR A 76 -4.073 -2.233 9.958 1.00 0.80 H new ATOM 0 HB2 TYR A 76 -4.434 -1.302 7.080 1.00 0.81 H new ATOM 0 HB3 TYR A 76 -2.941 -1.068 7.967 1.00 0.81 H new ATOM 0 HD1 TYR A 76 -4.088 -4.045 9.269 1.00 1.22 H new ATOM 0 HD2 TYR A 76 -2.531 -2.512 5.608 1.00 1.28 H new ATOM 0 HE1 TYR A 76 -3.301 -6.291 8.658 1.00 1.44 H new ATOM 0 HE2 TYR A 76 -1.754 -4.760 4.998 1.00 1.65 H new ATOM 0 HH TYR A 76 -1.686 -6.887 5.525 1.00 1.98 H new ATOM 854 N ASP A 77 -5.729 0.492 9.247 1.00 0.72 N ATOM 855 CA ASP A 77 -5.908 1.882 9.641 1.00 0.83 C ATOM 856 C ASP A 77 -6.446 1.960 11.073 1.00 1.13 C ATOM 857 O ASP A 77 -6.813 0.944 11.667 1.00 1.71 O ATOM 858 CB ASP A 77 -6.833 2.618 8.652 1.00 0.91 C ATOM 859 CG ASP A 77 -7.165 4.037 9.080 1.00 1.10 C ATOM 860 OD1 ASP A 77 -6.229 4.826 9.309 1.00 1.44 O ATOM 861 OD2 ASP A 77 -8.364 4.373 9.170 1.00 1.63 O ATOM 0 H ASP A 77 -6.448 0.134 8.618 1.00 0.72 H new ATOM 0 HA ASP A 77 -4.939 2.381 9.615 1.00 0.83 H new ATOM 0 HB2 ASP A 77 -6.358 2.644 7.672 1.00 0.91 H new ATOM 0 HB3 ASP A 77 -7.759 2.053 8.543 1.00 0.91 H new ATOM 926 N GLY A 82 -9.543 6.773 6.720 1.00 1.33 N ATOM 927 CA GLY A 82 -9.758 6.729 5.293 1.00 1.30 C ATOM 928 C GLY A 82 -8.498 6.384 4.543 1.00 1.00 C ATOM 929 O GLY A 82 -8.558 5.809 3.461 1.00 1.04 O ATOM 0 HA2 GLY A 82 -10.529 5.993 5.065 1.00 1.30 H new ATOM 0 HA3 GLY A 82 -10.130 7.695 4.952 1.00 1.30 H new ATOM 933 N TYR A 83 -7.359 6.716 5.130 1.00 0.83 N ATOM 934 CA TYR A 83 -6.076 6.528 4.469 1.00 0.60 C ATOM 935 C TYR A 83 -5.107 5.802 5.376 1.00 0.51 C ATOM 936 O TYR A 83 -5.336 5.676 6.574 1.00 0.62 O ATOM 937 CB TYR A 83 -5.430 7.857 4.078 1.00 0.66 C ATOM 938 CG TYR A 83 -6.289 8.784 3.246 1.00 0.95 C ATOM 939 CD1 TYR A 83 -7.402 9.394 3.805 1.00 1.22 C ATOM 940 CD2 TYR A 83 -6.004 9.045 1.910 1.00 1.52 C ATOM 941 CE1 TYR A 83 -8.203 10.236 3.064 1.00 1.81 C ATOM 942 CE2 TYR A 83 -6.800 9.889 1.162 1.00 2.23 C ATOM 943 CZ TYR A 83 -7.836 10.489 1.689 1.00 2.34 C ATOM 944 OH TYR A 83 -8.702 11.324 1.007 1.00 3.05 O ATOM 0 H TYR A 83 -7.296 7.118 6.065 1.00 0.83 H new ATOM 0 HA TYR A 83 -6.280 5.944 3.571 1.00 0.60 H new ATOM 0 HB2 TYR A 83 -5.139 8.381 4.989 1.00 0.66 H new ATOM 0 HB3 TYR A 83 -4.514 7.646 3.525 1.00 0.66 H new ATOM 0 HD1 TYR A 83 -7.646 9.206 4.840 1.00 1.22 H new ATOM 0 HD2 TYR A 83 -5.145 8.579 1.450 1.00 1.52 H new ATOM 0 HE1 TYR A 83 -9.080 10.694 3.498 1.00 1.81 H new ATOM 0 HE2 TYR A 83 -6.563 10.057 0.122 1.00 2.23 H new ATOM 0 HH TYR A 83 -8.384 11.445 0.088 1.00 3.05 H new ATOM 954 N ILE A 84 -4.022 5.342 4.786 1.00 0.42 N ATOM 955 CA ILE A 84 -2.944 4.708 5.523 1.00 0.41 C ATOM 956 C ILE A 84 -1.649 5.483 5.314 1.00 0.38 C ATOM 957 O ILE A 84 -1.554 6.311 4.404 1.00 0.42 O ATOM 958 CB ILE A 84 -2.758 3.243 5.083 1.00 0.51 C ATOM 959 CG1 ILE A 84 -2.538 3.179 3.568 1.00 0.62 C ATOM 960 CG2 ILE A 84 -3.960 2.406 5.501 1.00 0.64 C ATOM 961 CD1 ILE A 84 -2.918 1.856 2.951 1.00 0.72 C ATOM 0 H ILE A 84 -3.861 5.397 3.780 1.00 0.42 H new ATOM 0 HA ILE A 84 -3.203 4.714 6.582 1.00 0.41 H new ATOM 0 HB ILE A 84 -1.878 2.830 5.576 1.00 0.51 H new ATOM 0 HG12 ILE A 84 -3.118 3.970 3.093 1.00 0.62 H new ATOM 0 HG13 ILE A 84 -1.488 3.380 3.354 1.00 0.62 H new ATOM 0 HG21 ILE A 84 -3.813 1.374 5.183 1.00 0.64 H new ATOM 0 HG22 ILE A 84 -4.068 2.440 6.585 1.00 0.64 H new ATOM 0 HG23 ILE A 84 -4.861 2.805 5.035 1.00 0.64 H new ATOM 0 HD11 ILE A 84 -2.734 1.889 1.877 1.00 0.72 H new ATOM 0 HD12 ILE A 84 -2.320 1.061 3.397 1.00 0.72 H new ATOM 0 HD13 ILE A 84 -3.975 1.660 3.132 1.00 0.72 H new ATOM 973 N GLY A 85 -0.654 5.211 6.141 1.00 0.40 N ATOM 974 CA GLY A 85 0.594 5.933 6.056 1.00 0.42 C ATOM 975 C GLY A 85 1.671 5.118 5.383 1.00 0.37 C ATOM 976 O GLY A 85 1.513 3.913 5.188 1.00 0.37 O ATOM 0 H GLY A 85 -0.689 4.500 6.872 1.00 0.40 H new ATOM 0 HA2 GLY A 85 0.440 6.859 5.502 1.00 0.42 H new ATOM 0 HA3 GLY A 85 0.922 6.211 7.058 1.00 0.42 H new ATOM 980 N PHE A 86 2.765 5.776 5.015 1.00 0.38 N ATOM 981 CA PHE A 86 3.872 5.122 4.346 1.00 0.35 C ATOM 982 C PHE A 86 4.412 3.977 5.197 1.00 0.40 C ATOM 983 O PHE A 86 4.802 2.939 4.672 1.00 0.43 O ATOM 984 CB PHE A 86 4.978 6.136 4.052 1.00 0.39 C ATOM 985 CG PHE A 86 6.212 5.518 3.474 1.00 0.43 C ATOM 986 CD1 PHE A 86 6.210 5.003 2.189 1.00 0.48 C ATOM 987 CD2 PHE A 86 7.373 5.440 4.219 1.00 0.61 C ATOM 988 CE1 PHE A 86 7.339 4.421 1.660 1.00 0.58 C ATOM 989 CE2 PHE A 86 8.507 4.861 3.695 1.00 0.71 C ATOM 990 CZ PHE A 86 8.493 4.348 2.413 1.00 0.65 C ATOM 0 H PHE A 86 2.904 6.774 5.174 1.00 0.38 H new ATOM 0 HA PHE A 86 3.515 4.707 3.403 1.00 0.35 H new ATOM 0 HB2 PHE A 86 4.598 6.887 3.359 1.00 0.39 H new ATOM 0 HB3 PHE A 86 5.239 6.656 4.974 1.00 0.39 H new ATOM 0 HD1 PHE A 86 5.310 5.059 1.594 1.00 0.48 H new ATOM 0 HD2 PHE A 86 7.391 5.837 5.223 1.00 0.61 H new ATOM 0 HE1 PHE A 86 7.322 4.022 0.657 1.00 0.58 H new ATOM 0 HE2 PHE A 86 9.409 4.808 4.287 1.00 0.71 H new ATOM 0 HZ PHE A 86 9.381 3.892 2.002 1.00 0.65 H new ATOM 1000 N ASP A 87 4.405 4.161 6.511 1.00 0.47 N ATOM 1001 CA ASP A 87 4.868 3.124 7.429 1.00 0.57 C ATOM 1002 C ASP A 87 4.007 1.872 7.300 1.00 0.56 C ATOM 1003 O ASP A 87 4.489 0.751 7.465 1.00 0.68 O ATOM 1004 CB ASP A 87 4.838 3.627 8.875 1.00 0.71 C ATOM 1005 CG ASP A 87 5.810 4.765 9.122 1.00 1.38 C ATOM 1006 OD1 ASP A 87 6.997 4.487 9.392 1.00 1.82 O ATOM 1007 OD2 ASP A 87 5.393 5.943 9.046 1.00 2.13 O ATOM 0 H ASP A 87 4.085 5.016 6.966 1.00 0.47 H new ATOM 0 HA ASP A 87 5.896 2.876 7.165 1.00 0.57 H new ATOM 0 HB2 ASP A 87 3.829 3.958 9.119 1.00 0.71 H new ATOM 0 HB3 ASP A 87 5.074 2.802 9.547 1.00 0.71 H new ATOM 1012 N ASP A 88 2.736 2.069 6.973 1.00 0.52 N ATOM 1013 CA ASP A 88 1.798 0.960 6.825 1.00 0.58 C ATOM 1014 C ASP A 88 1.839 0.414 5.408 1.00 0.59 C ATOM 1015 O ASP A 88 1.283 -0.641 5.127 1.00 0.80 O ATOM 1016 CB ASP A 88 0.369 1.407 7.147 1.00 0.64 C ATOM 1017 CG ASP A 88 0.234 2.021 8.522 1.00 1.27 C ATOM 1018 OD1 ASP A 88 0.258 1.268 9.516 1.00 1.21 O ATOM 1019 OD2 ASP A 88 0.102 3.257 8.616 1.00 2.13 O ATOM 0 H ASP A 88 2.329 2.989 6.804 1.00 0.52 H new ATOM 0 HA ASP A 88 2.095 0.180 7.525 1.00 0.58 H new ATOM 0 HB2 ASP A 88 0.044 2.131 6.399 1.00 0.64 H new ATOM 0 HB3 ASP A 88 -0.299 0.549 7.072 1.00 0.64 H new ATOM 1024 N PHE A 89 2.506 1.141 4.523 1.00 0.45 N ATOM 1025 CA PHE A 89 2.579 0.791 3.113 1.00 0.45 C ATOM 1026 C PHE A 89 3.869 0.040 2.860 1.00 0.45 C ATOM 1027 O PHE A 89 3.950 -0.892 2.057 1.00 0.46 O ATOM 1028 CB PHE A 89 2.558 2.069 2.277 1.00 0.44 C ATOM 1029 CG PHE A 89 2.917 1.858 0.842 1.00 0.46 C ATOM 1030 CD1 PHE A 89 2.030 1.266 -0.037 1.00 0.55 C ATOM 1031 CD2 PHE A 89 4.161 2.243 0.384 1.00 0.46 C ATOM 1032 CE1 PHE A 89 2.381 1.065 -1.354 1.00 0.60 C ATOM 1033 CE2 PHE A 89 4.521 2.048 -0.925 1.00 0.50 C ATOM 1034 CZ PHE A 89 3.629 1.456 -1.802 1.00 0.56 C ATOM 0 H PHE A 89 3.013 1.993 4.764 1.00 0.45 H new ATOM 0 HA PHE A 89 1.730 0.165 2.839 1.00 0.45 H new ATOM 0 HB2 PHE A 89 1.563 2.511 2.332 1.00 0.44 H new ATOM 0 HB3 PHE A 89 3.251 2.789 2.713 1.00 0.44 H new ATOM 0 HD1 PHE A 89 1.055 0.959 0.311 1.00 0.55 H new ATOM 0 HD2 PHE A 89 4.860 2.704 1.066 1.00 0.46 H new ATOM 0 HE1 PHE A 89 1.682 0.603 -2.035 1.00 0.60 H new ATOM 0 HE2 PHE A 89 5.497 2.355 -1.270 1.00 0.50 H new ATOM 0 HZ PHE A 89 3.907 1.300 -2.834 1.00 0.56 H new ATOM 1044 N LEU A 90 4.870 0.491 3.573 1.00 0.45 N ATOM 1045 CA LEU A 90 6.209 -0.025 3.495 1.00 0.44 C ATOM 1046 C LEU A 90 6.240 -1.519 3.768 1.00 0.43 C ATOM 1047 O LEU A 90 6.868 -2.274 3.034 1.00 0.46 O ATOM 1048 CB LEU A 90 7.026 0.739 4.519 1.00 0.46 C ATOM 1049 CG LEU A 90 8.535 0.565 4.461 1.00 0.60 C ATOM 1050 CD1 LEU A 90 9.032 0.548 3.030 1.00 1.41 C ATOM 1051 CD2 LEU A 90 9.212 1.688 5.215 1.00 1.14 C ATOM 0 H LEU A 90 4.770 1.252 4.245 1.00 0.45 H new ATOM 0 HA LEU A 90 6.619 0.108 2.494 1.00 0.44 H new ATOM 0 HB2 LEU A 90 6.802 1.800 4.409 1.00 0.46 H new ATOM 0 HB3 LEU A 90 6.688 0.443 5.512 1.00 0.46 H new ATOM 0 HG LEU A 90 8.781 -0.392 4.922 1.00 0.60 H new ATOM 0 HD11 LEU A 90 10.115 0.422 3.022 1.00 1.41 H new ATOM 0 HD12 LEU A 90 8.567 -0.279 2.493 1.00 1.41 H new ATOM 0 HD13 LEU A 90 8.773 1.488 2.544 1.00 1.41 H new ATOM 0 HD21 LEU A 90 10.293 1.557 5.169 1.00 1.14 H new ATOM 0 HD22 LEU A 90 8.943 2.643 4.764 1.00 1.14 H new ATOM 0 HD23 LEU A 90 8.889 1.674 6.256 1.00 1.14 H new ATOM 1063 N ASP A 91 5.511 -1.943 4.791 1.00 0.45 N ATOM 1064 CA ASP A 91 5.501 -3.346 5.184 1.00 0.50 C ATOM 1065 C ASP A 91 4.658 -4.183 4.226 1.00 0.52 C ATOM 1066 O ASP A 91 4.499 -5.376 4.419 1.00 0.59 O ATOM 1067 CB ASP A 91 5.002 -3.528 6.609 1.00 0.56 C ATOM 1068 CG ASP A 91 5.595 -4.759 7.271 1.00 1.14 C ATOM 1069 OD1 ASP A 91 6.732 -4.678 7.779 1.00 1.85 O ATOM 1070 OD2 ASP A 91 4.928 -5.815 7.280 1.00 1.84 O ATOM 0 H ASP A 91 4.921 -1.338 5.362 1.00 0.45 H new ATOM 0 HA ASP A 91 6.533 -3.694 5.137 1.00 0.50 H new ATOM 0 HB2 ASP A 91 5.254 -2.645 7.196 1.00 0.56 H new ATOM 0 HB3 ASP A 91 3.915 -3.608 6.604 1.00 0.56 H new ATOM 1075 N ILE A 92 4.083 -3.530 3.223 1.00 0.51 N ATOM 1076 CA ILE A 92 3.268 -4.197 2.204 1.00 0.55 C ATOM 1077 C ILE A 92 4.102 -4.520 0.992 1.00 0.53 C ATOM 1078 O ILE A 92 4.033 -5.618 0.437 1.00 0.60 O ATOM 1079 CB ILE A 92 2.126 -3.285 1.778 1.00 0.58 C ATOM 1080 CG1 ILE A 92 1.482 -2.728 3.032 1.00 0.65 C ATOM 1081 CG2 ILE A 92 1.131 -4.038 0.908 1.00 0.62 C ATOM 1082 CD1 ILE A 92 0.579 -3.705 3.740 1.00 1.30 C ATOM 0 H ILE A 92 4.166 -2.522 3.090 1.00 0.51 H new ATOM 0 HA ILE A 92 2.873 -5.119 2.631 1.00 0.55 H new ATOM 0 HB ILE A 92 2.499 -2.460 1.171 1.00 0.58 H new ATOM 0 HG12 ILE A 92 2.265 -2.408 3.719 1.00 0.65 H new ATOM 0 HG13 ILE A 92 0.906 -1.841 2.770 1.00 0.65 H new ATOM 0 HG21 ILE A 92 0.323 -3.367 0.615 1.00 0.62 H new ATOM 0 HG22 ILE A 92 1.636 -4.410 0.016 1.00 0.62 H new ATOM 0 HG23 ILE A 92 0.720 -4.878 1.469 1.00 0.62 H new ATOM 0 HD11 ILE A 92 0.156 -3.233 4.627 1.00 1.30 H new ATOM 0 HD12 ILE A 92 -0.227 -4.007 3.071 1.00 1.30 H new ATOM 0 HD13 ILE A 92 1.153 -4.583 4.035 1.00 1.30 H new ATOM 1094 N MET A 93 4.900 -3.562 0.581 1.00 0.47 N ATOM 1095 CA MET A 93 5.859 -3.811 -0.464 1.00 0.48 C ATOM 1096 C MET A 93 6.996 -4.652 0.094 1.00 0.49 C ATOM 1097 O MET A 93 7.857 -5.125 -0.638 1.00 0.55 O ATOM 1098 CB MET A 93 6.357 -2.506 -1.062 1.00 0.50 C ATOM 1099 CG MET A 93 5.298 -1.782 -1.878 1.00 0.61 C ATOM 1100 SD MET A 93 5.998 -0.572 -3.013 1.00 0.57 S ATOM 1101 CE MET A 93 7.003 -1.639 -4.040 1.00 0.63 C ATOM 0 H MET A 93 4.903 -2.612 0.952 1.00 0.47 H new ATOM 0 HA MET A 93 5.385 -4.365 -1.274 1.00 0.48 H new ATOM 0 HB2 MET A 93 6.699 -1.852 -0.259 1.00 0.50 H new ATOM 0 HB3 MET A 93 7.220 -2.710 -1.696 1.00 0.50 H new ATOM 0 HG2 MET A 93 4.720 -2.512 -2.444 1.00 0.61 H new ATOM 0 HG3 MET A 93 4.605 -1.281 -1.202 1.00 0.61 H new ATOM 0 HE1 MET A 93 6.805 -1.425 -5.090 1.00 0.63 H new ATOM 0 HE2 MET A 93 8.057 -1.462 -3.827 1.00 0.63 H new ATOM 0 HE3 MET A 93 6.760 -2.681 -3.829 1.00 0.63 H new ATOM 1111 N THR A 94 7.004 -4.807 1.413 1.00 0.48 N ATOM 1112 CA THR A 94 7.812 -5.829 2.054 1.00 0.54 C ATOM 1113 C THR A 94 6.959 -7.059 2.367 1.00 0.61 C ATOM 1114 O THR A 94 7.469 -8.171 2.467 1.00 0.74 O ATOM 1115 CB THR A 94 8.473 -5.312 3.345 1.00 0.59 C ATOM 1116 OG1 THR A 94 7.487 -4.930 4.285 1.00 0.64 O ATOM 1117 CG2 THR A 94 9.379 -4.133 3.049 1.00 0.60 C ATOM 0 H THR A 94 6.458 -4.235 2.057 1.00 0.48 H new ATOM 0 HA THR A 94 8.605 -6.101 1.358 1.00 0.54 H new ATOM 0 HB THR A 94 9.073 -6.120 3.764 1.00 0.59 H new ATOM 0 HG1 THR A 94 7.831 -5.065 5.193 1.00 0.64 H new ATOM 0 HG21 THR A 94 9.836 -3.784 3.975 1.00 0.60 H new ATOM 0 HG22 THR A 94 10.160 -4.440 2.353 1.00 0.60 H new ATOM 0 HG23 THR A 94 8.794 -3.327 2.606 1.00 0.60 H new ATOM 1125 N GLU A 95 5.647 -6.849 2.507 1.00 0.58 N ATOM 1126 CA GLU A 95 4.716 -7.914 2.881 1.00 0.68 C ATOM 1127 C GLU A 95 4.917 -9.134 2.014 1.00 0.71 C ATOM 1128 O GLU A 95 5.171 -10.237 2.499 1.00 0.79 O ATOM 1129 CB GLU A 95 3.260 -7.457 2.759 1.00 0.72 C ATOM 1130 CG GLU A 95 2.242 -8.542 3.082 1.00 0.92 C ATOM 1131 CD GLU A 95 2.405 -9.111 4.480 1.00 1.32 C ATOM 1132 OE1 GLU A 95 3.091 -8.481 5.309 1.00 1.67 O ATOM 1133 OE2 GLU A 95 1.862 -10.200 4.749 1.00 2.09 O ATOM 0 H GLU A 95 5.204 -5.941 2.365 1.00 0.58 H new ATOM 0 HA GLU A 95 4.924 -8.164 3.921 1.00 0.68 H new ATOM 0 HB2 GLU A 95 3.098 -6.611 3.427 1.00 0.72 H new ATOM 0 HB3 GLU A 95 3.086 -7.100 1.744 1.00 0.72 H new ATOM 0 HG2 GLU A 95 1.237 -8.133 2.977 1.00 0.92 H new ATOM 0 HG3 GLU A 95 2.335 -9.348 2.354 1.00 0.92 H new ATOM 1140 N LYS A 96 4.852 -8.905 0.720 1.00 0.68 N ATOM 1141 CA LYS A 96 4.801 -9.987 -0.231 1.00 0.75 C ATOM 1142 C LYS A 96 6.157 -10.676 -0.442 1.00 0.77 C ATOM 1143 O LYS A 96 6.234 -11.642 -1.190 1.00 0.90 O ATOM 1144 CB LYS A 96 4.213 -9.489 -1.558 1.00 0.78 C ATOM 1145 CG LYS A 96 4.763 -8.149 -2.023 1.00 0.75 C ATOM 1146 CD LYS A 96 6.085 -8.294 -2.754 1.00 0.89 C ATOM 1147 CE LYS A 96 7.167 -7.440 -2.127 1.00 0.80 C ATOM 1148 NZ LYS A 96 8.145 -6.941 -3.133 1.00 1.16 N ATOM 0 H LYS A 96 4.833 -7.974 0.304 1.00 0.68 H new ATOM 0 HA LYS A 96 4.147 -10.752 0.187 1.00 0.75 H new ATOM 0 HB2 LYS A 96 4.405 -10.235 -2.329 1.00 0.78 H new ATOM 0 HB3 LYS A 96 3.131 -9.408 -1.455 1.00 0.78 H new ATOM 0 HG2 LYS A 96 4.038 -7.669 -2.680 1.00 0.75 H new ATOM 0 HG3 LYS A 96 4.896 -7.494 -1.162 1.00 0.75 H new ATOM 0 HD2 LYS A 96 6.394 -9.339 -2.743 1.00 0.89 H new ATOM 0 HD3 LYS A 96 5.957 -8.010 -3.799 1.00 0.89 H new ATOM 0 HE2 LYS A 96 6.709 -6.593 -1.617 1.00 0.80 H new ATOM 0 HE3 LYS A 96 7.693 -8.021 -1.369 1.00 0.80 H new ATOM 0 HZ1 LYS A 96 8.885 -6.390 -2.654 1.00 1.16 H new ATOM 0 HZ2 LYS A 96 8.578 -7.748 -3.626 1.00 1.16 H new ATOM 0 HZ3 LYS A 96 7.655 -6.336 -3.823 1.00 1.16 H new ATOM 1162 N ILE A 97 7.234 -10.173 0.171 1.00 0.72 N ATOM 1163 CA ILE A 97 8.520 -10.878 0.099 1.00 0.78 C ATOM 1164 C ILE A 97 8.814 -11.729 1.345 1.00 0.86 C ATOM 1165 O ILE A 97 9.265 -12.863 1.222 1.00 0.97 O ATOM 1166 CB ILE A 97 9.727 -9.958 -0.225 1.00 0.78 C ATOM 1167 CG1 ILE A 97 9.723 -8.662 0.585 1.00 0.73 C ATOM 1168 CG2 ILE A 97 9.779 -9.654 -1.712 1.00 0.90 C ATOM 1169 CD1 ILE A 97 10.377 -8.798 1.940 1.00 0.79 C ATOM 0 H ILE A 97 7.245 -9.306 0.708 1.00 0.72 H new ATOM 0 HA ILE A 97 8.399 -11.554 -0.748 1.00 0.78 H new ATOM 0 HB ILE A 97 10.624 -10.505 0.064 1.00 0.78 H new ATOM 0 HG12 ILE A 97 10.238 -7.886 0.018 1.00 0.73 H new ATOM 0 HG13 ILE A 97 8.694 -8.329 0.719 1.00 0.73 H new ATOM 0 HG21 ILE A 97 10.631 -9.008 -1.922 1.00 0.90 H new ATOM 0 HG22 ILE A 97 9.883 -10.584 -2.270 1.00 0.90 H new ATOM 0 HG23 ILE A 97 8.860 -9.151 -2.013 1.00 0.90 H new ATOM 0 HD11 ILE A 97 10.339 -7.841 2.460 1.00 0.79 H new ATOM 0 HD12 ILE A 97 9.848 -9.551 2.525 1.00 0.79 H new ATOM 0 HD13 ILE A 97 11.416 -9.101 1.814 1.00 0.79 H new ATOM 1181 N LYS A 98 8.567 -11.198 2.543 1.00 0.93 N ATOM 1182 CA LYS A 98 8.874 -11.942 3.766 1.00 1.13 C ATOM 1183 C LYS A 98 7.682 -12.754 4.257 1.00 1.19 C ATOM 1184 O LYS A 98 7.829 -13.647 5.088 1.00 1.39 O ATOM 1185 CB LYS A 98 9.420 -11.019 4.863 1.00 1.33 C ATOM 1186 CG LYS A 98 8.768 -9.650 4.949 1.00 1.54 C ATOM 1187 CD LYS A 98 7.393 -9.680 5.592 1.00 1.29 C ATOM 1188 CE LYS A 98 6.792 -8.290 5.586 1.00 1.14 C ATOM 1189 NZ LYS A 98 5.496 -8.216 6.314 1.00 1.56 N ATOM 0 H LYS A 98 8.163 -10.273 2.693 1.00 0.93 H new ATOM 0 HA LYS A 98 9.660 -12.655 3.516 1.00 1.13 H new ATOM 0 HB2 LYS A 98 9.304 -11.519 5.825 1.00 1.33 H new ATOM 0 HB3 LYS A 98 10.489 -10.884 4.701 1.00 1.33 H new ATOM 0 HG2 LYS A 98 9.414 -8.983 5.519 1.00 1.54 H new ATOM 0 HG3 LYS A 98 8.684 -9.232 3.946 1.00 1.54 H new ATOM 0 HD2 LYS A 98 6.744 -10.369 5.051 1.00 1.29 H new ATOM 0 HD3 LYS A 98 7.468 -10.049 6.615 1.00 1.29 H new ATOM 0 HE2 LYS A 98 7.497 -7.593 6.038 1.00 1.14 H new ATOM 0 HE3 LYS A 98 6.643 -7.969 4.555 1.00 1.14 H new ATOM 0 HZ1 LYS A 98 5.182 -7.226 6.365 1.00 1.56 H new ATOM 0 HZ2 LYS A 98 4.782 -8.780 5.810 1.00 1.56 H new ATOM 0 HZ3 LYS A 98 5.617 -8.591 7.277 1.00 1.56 H new ATOM 1203 N ASN A 99 6.509 -12.444 3.740 1.00 1.11 N ATOM 1204 CA ASN A 99 5.345 -13.295 3.929 1.00 1.24 C ATOM 1205 C ASN A 99 4.956 -13.837 2.570 1.00 1.27 C ATOM 1206 O ASN A 99 3.819 -14.234 2.324 1.00 1.57 O ATOM 1207 CB ASN A 99 4.189 -12.517 4.559 1.00 1.30 C ATOM 1208 CG ASN A 99 3.012 -13.405 4.935 1.00 1.53 C ATOM 1209 OD1 ASN A 99 3.178 -14.587 5.243 1.00 1.97 O ATOM 1210 ND2 ASN A 99 1.812 -12.843 4.915 1.00 1.86 N ATOM 0 H ASN A 99 6.334 -11.607 3.184 1.00 1.11 H new ATOM 0 HA ASN A 99 5.581 -14.111 4.612 1.00 1.24 H new ATOM 0 HB2 ASN A 99 4.548 -12.002 5.450 1.00 1.30 H new ATOM 0 HB3 ASN A 99 3.851 -11.751 3.862 1.00 1.30 H new ATOM 0 HD21 ASN A 99 0.988 -13.392 5.160 1.00 1.86 H new ATOM 0 HD22 ASN A 99 1.713 -11.862 4.655 1.00 1.86 H new ATOM 1217 N ARG A 100 5.951 -13.835 1.693 1.00 1.20 N ATOM 1218 CA ARG A 100 5.809 -14.304 0.328 1.00 1.28 C ATOM 1219 C ARG A 100 5.193 -15.695 0.287 1.00 1.61 C ATOM 1220 O ARG A 100 4.279 -15.968 -0.490 1.00 1.75 O ATOM 1221 CB ARG A 100 7.177 -14.365 -0.341 1.00 1.26 C ATOM 1222 CG ARG A 100 7.113 -14.575 -1.838 1.00 1.58 C ATOM 1223 CD ARG A 100 8.489 -14.841 -2.417 1.00 1.70 C ATOM 1224 NE ARG A 100 8.963 -16.184 -2.086 1.00 2.35 N ATOM 1225 CZ ARG A 100 10.218 -16.598 -2.255 1.00 2.88 C ATOM 1226 NH1 ARG A 100 11.161 -15.755 -2.670 1.00 2.86 N ATOM 1227 NH2 ARG A 100 10.532 -17.861 -1.988 1.00 3.81 N ATOM 0 H ARG A 100 6.889 -13.503 1.916 1.00 1.20 H new ATOM 0 HA ARG A 100 5.156 -13.607 -0.197 1.00 1.28 H new ATOM 0 HB2 ARG A 100 7.714 -13.439 -0.136 1.00 1.26 H new ATOM 0 HB3 ARG A 100 7.755 -15.174 0.106 1.00 1.26 H new ATOM 0 HG2 ARG A 100 6.454 -15.414 -2.062 1.00 1.58 H new ATOM 0 HG3 ARG A 100 6.681 -13.694 -2.313 1.00 1.58 H new ATOM 0 HD2 ARG A 100 8.457 -14.723 -3.500 1.00 1.70 H new ATOM 0 HD3 ARG A 100 9.194 -14.102 -2.036 1.00 1.70 H new ATOM 0 HE ARG A 100 8.290 -16.846 -1.701 1.00 2.35 H new ATOM 0 HH11 ARG A 100 10.926 -14.781 -2.862 1.00 2.86 H new ATOM 0 HH12 ARG A 100 12.119 -16.083 -2.796 1.00 2.86 H new ATOM 0 HH21 ARG A 100 9.815 -18.506 -1.656 1.00 3.81 H new ATOM 0 HH22 ARG A 100 11.491 -18.186 -2.115 1.00 3.81 H new