USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 503 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 622 MET CE :methyl -171:sc= -5.76! (180deg=-5.09!) USER MOD Set 1.2: A 663 GLN : amide:sc= -3.32 K(o=-9.1,f=-12!) USER MOD Single : A 623 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0536) USER MOD Single : A 624 GLN :FLIP amide:sc= -0.895 F(o=-2.8!,f=-0.9) USER MOD Single : A 626 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 628 MET CE :methyl 145:sc= -0.783 (180deg=-3.13) USER MOD Single : A 635 SER OG : rot 139:sc= -1.65! USER MOD Single : A 638 SER OG : rot -142:sc= 0.46 USER MOD Single : A 639 THR OG1 : rot 180:sc= 0.0266 USER MOD Single : A 642 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 645 HIS : no HD1:sc= -3.63 K(o=-3.6,f=-4.8) USER MOD Single : A 646 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 653 TYR OH : rot 180:sc= -0.348 USER MOD Single : A 657 ASN : amide:sc= -0.0421 X(o=-0.042,f=0) USER MOD Single : A 659 LYS NZ :NH3+ 170:sc=-0.00935 (180deg=-0.159) USER MOD Single : A 662 LYS NZ :NH3+ 157:sc= -0.208 (180deg=-0.703) USER MOD Single : A 667 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.041) USER MOD Single : A 668 TYR OH : rot 78:sc= 0.0367 USER MOD Single : A 670 LYS NZ :NH3+ -161:sc= -0.105 (180deg=-0.472) USER MOD Single : A 671 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LEU A 618 -14.845 8.316 -0.507 1.00 0.47 N ATOM 56 CA LEU A 618 -13.824 7.571 -1.237 1.00 0.34 C ATOM 57 C LEU A 618 -12.445 7.805 -0.634 1.00 0.28 C ATOM 58 O LEU A 618 -11.665 6.868 -0.466 1.00 0.27 O ATOM 59 CB LEU A 618 -13.817 7.975 -2.712 1.00 0.37 C ATOM 60 CG LEU A 618 -12.746 7.289 -3.564 1.00 0.40 C ATOM 61 CD1 LEU A 618 -13.084 5.822 -3.775 1.00 0.47 C ATOM 62 CD2 LEU A 618 -12.594 8.002 -4.897 1.00 0.53 C ATOM 0 HA LEU A 618 -14.064 6.511 -1.159 1.00 0.34 H new ATOM 0 HB2 LEU A 618 -14.796 7.755 -3.138 1.00 0.37 H new ATOM 0 HB3 LEU A 618 -13.676 9.054 -2.777 1.00 0.37 H new ATOM 0 HG LEU A 618 -11.796 7.344 -3.033 1.00 0.40 H new ATOM 0 HD11 LEU A 618 -12.310 5.354 -4.383 1.00 0.47 H new ATOM 0 HD12 LEU A 618 -13.141 5.319 -2.810 1.00 0.47 H new ATOM 0 HD13 LEU A 618 -14.044 5.739 -4.284 1.00 0.47 H new ATOM 0 HD21 LEU A 618 -11.829 7.503 -5.492 1.00 0.53 H new ATOM 0 HD22 LEU A 618 -13.543 7.978 -5.433 1.00 0.53 H new ATOM 0 HD23 LEU A 618 -12.301 9.038 -4.724 1.00 0.53 H new ATOM 74 N GLU A 619 -12.148 9.064 -0.319 1.00 0.30 N ATOM 75 CA GLU A 619 -10.862 9.422 0.267 1.00 0.29 C ATOM 76 C GLU A 619 -10.573 8.580 1.501 1.00 0.25 C ATOM 77 O GLU A 619 -9.502 7.982 1.621 1.00 0.24 O ATOM 78 CB GLU A 619 -10.839 10.906 0.638 1.00 0.37 C ATOM 79 CG GLU A 619 -10.331 11.801 -0.477 1.00 1.10 C ATOM 80 CD GLU A 619 -10.365 13.271 -0.108 1.00 1.93 C ATOM 81 OE1 GLU A 619 -9.361 13.768 0.444 1.00 2.45 O ATOM 82 OE2 GLU A 619 -11.394 13.927 -0.372 1.00 2.55 O ATOM 0 H GLU A 619 -12.781 9.851 -0.460 1.00 0.30 H new ATOM 0 HA GLU A 619 -10.089 9.227 -0.477 1.00 0.29 H new ATOM 0 HB2 GLU A 619 -11.846 11.219 0.914 1.00 0.37 H new ATOM 0 HB3 GLU A 619 -10.210 11.043 1.518 1.00 0.37 H new ATOM 0 HG2 GLU A 619 -9.309 11.517 -0.728 1.00 1.10 H new ATOM 0 HG3 GLU A 619 -10.935 11.641 -1.370 1.00 1.10 H new ATOM 89 N ALA A 620 -11.535 8.535 2.413 1.00 0.26 N ATOM 90 CA ALA A 620 -11.382 7.766 3.634 1.00 0.26 C ATOM 91 C ALA A 620 -11.056 6.317 3.311 1.00 0.22 C ATOM 92 O ALA A 620 -10.234 5.696 3.977 1.00 0.25 O ATOM 93 CB ALA A 620 -12.641 7.854 4.483 1.00 0.30 C ATOM 0 H ALA A 620 -12.427 9.022 2.328 1.00 0.26 H new ATOM 0 HA ALA A 620 -10.554 8.187 4.205 1.00 0.26 H new ATOM 0 HB1 ALA A 620 -12.507 7.271 5.394 1.00 0.30 H new ATOM 0 HB2 ALA A 620 -12.832 8.895 4.743 1.00 0.30 H new ATOM 0 HB3 ALA A 620 -13.487 7.459 3.921 1.00 0.30 H new ATOM 99 N ARG A 621 -11.695 5.785 2.273 1.00 0.21 N ATOM 100 CA ARG A 621 -11.461 4.409 1.866 1.00 0.21 C ATOM 101 C ARG A 621 -10.027 4.251 1.374 1.00 0.19 C ATOM 102 O ARG A 621 -9.359 3.260 1.675 1.00 0.20 O ATOM 103 CB ARG A 621 -12.458 3.998 0.781 1.00 0.24 C ATOM 104 CG ARG A 621 -12.425 2.517 0.457 1.00 0.31 C ATOM 105 CD ARG A 621 -13.549 2.107 -0.487 1.00 0.25 C ATOM 106 NE ARG A 621 -14.058 3.227 -1.275 1.00 0.33 N ATOM 107 CZ ARG A 621 -15.292 3.277 -1.770 1.00 0.39 C ATOM 108 NH1 ARG A 621 -16.137 2.277 -1.553 1.00 0.52 N ATOM 109 NH2 ARG A 621 -15.684 4.325 -2.482 1.00 0.58 N ATOM 0 H ARG A 621 -12.376 6.286 1.702 1.00 0.21 H new ATOM 0 HA ARG A 621 -11.607 3.754 2.725 1.00 0.21 H new ATOM 0 HB2 ARG A 621 -13.464 4.269 1.102 1.00 0.24 H new ATOM 0 HB3 ARG A 621 -12.249 4.565 -0.126 1.00 0.24 H new ATOM 0 HG2 ARG A 621 -11.465 2.267 0.005 1.00 0.31 H new ATOM 0 HG3 ARG A 621 -12.502 1.943 1.381 1.00 0.31 H new ATOM 0 HD2 ARG A 621 -13.188 1.329 -1.160 1.00 0.25 H new ATOM 0 HD3 ARG A 621 -14.365 1.674 0.092 1.00 0.25 H new ATOM 0 HE ARG A 621 -13.434 4.013 -1.455 1.00 0.33 H new ATOM 0 HH11 ARG A 621 -15.841 1.469 -1.006 1.00 0.52 H new ATOM 0 HH12 ARG A 621 -17.083 2.317 -1.933 1.00 0.52 H new ATOM 0 HH21 ARG A 621 -15.039 5.096 -2.652 1.00 0.58 H new ATOM 0 HH22 ARG A 621 -16.631 4.360 -2.860 1.00 0.58 H new ATOM 123 N MET A 622 -9.558 5.247 0.626 1.00 0.19 N ATOM 124 CA MET A 622 -8.195 5.240 0.112 1.00 0.21 C ATOM 125 C MET A 622 -7.216 5.540 1.237 1.00 0.21 C ATOM 126 O MET A 622 -6.000 5.437 1.068 1.00 0.26 O ATOM 127 CB MET A 622 -8.030 6.278 -0.995 1.00 0.25 C ATOM 128 CG MET A 622 -8.634 5.868 -2.326 1.00 0.69 C ATOM 129 SD MET A 622 -8.176 6.992 -3.656 1.00 0.67 S ATOM 130 CE MET A 622 -6.393 6.815 -3.641 1.00 0.55 C ATOM 0 H MET A 622 -10.103 6.068 0.364 1.00 0.19 H new ATOM 0 HA MET A 622 -7.989 4.252 -0.299 1.00 0.21 H new ATOM 0 HB2 MET A 622 -8.489 7.213 -0.673 1.00 0.25 H new ATOM 0 HB3 MET A 622 -6.968 6.477 -1.136 1.00 0.25 H new ATOM 0 HG2 MET A 622 -8.306 4.859 -2.576 1.00 0.69 H new ATOM 0 HG3 MET A 622 -9.720 5.837 -2.236 1.00 0.69 H new ATOM 0 HE1 MET A 622 -5.948 7.563 -4.297 1.00 0.55 H new ATOM 0 HE2 MET A 622 -6.022 6.955 -2.626 1.00 0.55 H new ATOM 0 HE3 MET A 622 -6.123 5.819 -3.992 1.00 0.55 H new ATOM 140 N LYS A 623 -7.765 5.911 2.387 1.00 0.22 N ATOM 141 CA LYS A 623 -6.966 6.233 3.555 1.00 0.27 C ATOM 142 C LYS A 623 -6.808 4.985 4.400 1.00 0.28 C ATOM 143 O LYS A 623 -5.724 4.692 4.905 1.00 0.34 O ATOM 144 CB LYS A 623 -7.628 7.353 4.366 1.00 0.32 C ATOM 145 CG LYS A 623 -6.659 8.111 5.258 1.00 0.76 C ATOM 146 CD LYS A 623 -6.367 7.353 6.543 1.00 1.16 C ATOM 147 CE LYS A 623 -4.951 7.614 7.026 1.00 1.97 C ATOM 148 NZ LYS A 623 -4.696 9.064 7.245 1.00 2.65 N ATOM 0 H LYS A 623 -8.771 5.996 2.533 1.00 0.22 H new ATOM 0 HA LYS A 623 -5.984 6.585 3.240 1.00 0.27 H new ATOM 0 HB2 LYS A 623 -8.103 8.055 3.681 1.00 0.32 H new ATOM 0 HB3 LYS A 623 -8.418 6.925 4.983 1.00 0.32 H new ATOM 0 HG2 LYS A 623 -5.728 8.285 4.719 1.00 0.76 H new ATOM 0 HG3 LYS A 623 -7.075 9.089 5.499 1.00 0.76 H new ATOM 0 HD2 LYS A 623 -7.078 7.652 7.314 1.00 1.16 H new ATOM 0 HD3 LYS A 623 -6.506 6.285 6.378 1.00 1.16 H new ATOM 0 HE2 LYS A 623 -4.779 7.071 7.955 1.00 1.97 H new ATOM 0 HE3 LYS A 623 -4.241 7.227 6.295 1.00 1.97 H new ATOM 0 HZ1 LYS A 623 -3.785 9.187 7.731 1.00 2.65 H new ATOM 0 HZ2 LYS A 623 -4.668 9.554 6.328 1.00 2.65 H new ATOM 0 HZ3 LYS A 623 -5.457 9.466 7.829 1.00 2.65 H new ATOM 162 N GLN A 624 -7.906 4.253 4.549 1.00 0.27 N ATOM 163 CA GLN A 624 -7.888 3.013 5.301 1.00 0.31 C ATOM 164 C GLN A 624 -7.060 1.987 4.545 1.00 0.24 C ATOM 165 O GLN A 624 -6.544 1.033 5.129 1.00 0.25 O ATOM 166 CB GLN A 624 -9.308 2.483 5.515 1.00 0.40 C ATOM 167 CG GLN A 624 -9.813 2.645 6.942 1.00 0.97 C ATOM 168 CD GLN A 624 -10.226 4.068 7.262 1.00 1.17 C ATOM 169 OE1 GLN A 624 -10.742 4.771 6.261 1.00 2.07 O flip ATOM 170 NE2 GLN A 624 -10.094 4.525 8.396 1.00 0.75 N flip ATOM 0 H GLN A 624 -8.816 4.499 4.159 1.00 0.27 H new ATOM 0 HA GLN A 624 -7.446 3.199 6.280 1.00 0.31 H new ATOM 0 HB2 GLN A 624 -9.986 3.002 4.838 1.00 0.40 H new ATOM 0 HB3 GLN A 624 -9.336 1.427 5.247 1.00 0.40 H new ATOM 0 HG2 GLN A 624 -10.663 1.981 7.099 1.00 0.97 H new ATOM 0 HG3 GLN A 624 -9.033 2.333 7.636 1.00 0.97 H new ATOM 0 HE21 GLN A 624 -9.692 3.948 9.135 1.00 0.75 H new ATOM 0 HE22 GLN A 624 -10.386 5.481 8.598 1.00 0.75 H new ATOM 179 N PHE A 625 -6.923 2.202 3.235 1.00 0.19 N ATOM 180 CA PHE A 625 -6.158 1.300 2.404 1.00 0.16 C ATOM 181 C PHE A 625 -4.680 1.637 2.496 1.00 0.12 C ATOM 182 O PHE A 625 -3.865 0.789 2.851 1.00 0.16 O ATOM 183 CB PHE A 625 -6.628 1.362 0.953 1.00 0.18 C ATOM 184 CG PHE A 625 -6.529 0.040 0.246 1.00 0.19 C ATOM 185 CD1 PHE A 625 -7.455 -0.961 0.496 1.00 0.25 C ATOM 186 CD2 PHE A 625 -5.510 -0.206 -0.660 1.00 0.41 C ATOM 187 CE1 PHE A 625 -7.368 -2.181 -0.146 1.00 0.28 C ATOM 188 CE2 PHE A 625 -5.419 -1.426 -1.306 1.00 0.45 C ATOM 189 CZ PHE A 625 -6.350 -2.414 -1.047 1.00 0.28 C ATOM 0 H PHE A 625 -7.334 2.992 2.738 1.00 0.19 H new ATOM 0 HA PHE A 625 -6.314 0.284 2.765 1.00 0.16 H new ATOM 0 HB2 PHE A 625 -7.662 1.705 0.926 1.00 0.18 H new ATOM 0 HB3 PHE A 625 -6.033 2.100 0.416 1.00 0.18 H new ATOM 0 HD1 PHE A 625 -8.254 -0.785 1.201 1.00 0.25 H new ATOM 0 HD2 PHE A 625 -4.779 0.563 -0.864 1.00 0.41 H new ATOM 0 HE1 PHE A 625 -8.097 -2.952 0.057 1.00 0.28 H new ATOM 0 HE2 PHE A 625 -4.622 -1.606 -2.012 1.00 0.45 H new ATOM 0 HZ PHE A 625 -6.281 -3.367 -1.550 1.00 0.28 H new ATOM 199 N LYS A 626 -4.342 2.887 2.185 1.00 0.16 N ATOM 200 CA LYS A 626 -2.959 3.334 2.253 1.00 0.23 C ATOM 201 C LYS A 626 -2.380 3.010 3.627 1.00 0.25 C ATOM 202 O LYS A 626 -1.235 2.570 3.752 1.00 0.30 O ATOM 203 CB LYS A 626 -2.860 4.837 1.992 1.00 0.32 C ATOM 204 CG LYS A 626 -1.433 5.312 1.776 1.00 0.39 C ATOM 205 CD LYS A 626 -1.245 6.755 2.215 1.00 1.16 C ATOM 206 CE LYS A 626 -1.334 6.891 3.727 1.00 2.12 C ATOM 207 NZ LYS A 626 -0.768 8.184 4.203 1.00 3.13 N ATOM 0 H LYS A 626 -5.005 3.602 1.886 1.00 0.16 H new ATOM 0 HA LYS A 626 -2.389 2.812 1.484 1.00 0.23 H new ATOM 0 HB2 LYS A 626 -3.457 5.087 1.115 1.00 0.32 H new ATOM 0 HB3 LYS A 626 -3.292 5.375 2.836 1.00 0.32 H new ATOM 0 HG2 LYS A 626 -0.749 4.671 2.332 1.00 0.39 H new ATOM 0 HG3 LYS A 626 -1.174 5.216 0.722 1.00 0.39 H new ATOM 0 HD2 LYS A 626 -0.276 7.118 1.872 1.00 1.16 H new ATOM 0 HD3 LYS A 626 -2.004 7.381 1.746 1.00 1.16 H new ATOM 0 HE2 LYS A 626 -2.376 6.815 4.038 1.00 2.12 H new ATOM 0 HE3 LYS A 626 -0.800 6.066 4.198 1.00 2.12 H new ATOM 0 HZ1 LYS A 626 -0.848 8.238 5.239 1.00 3.13 H new ATOM 0 HZ2 LYS A 626 0.233 8.246 3.929 1.00 3.13 H new ATOM 0 HZ3 LYS A 626 -1.294 8.972 3.774 1.00 3.13 H new ATOM 221 N ASP A 627 -3.193 3.230 4.658 1.00 0.33 N ATOM 222 CA ASP A 627 -2.784 2.950 6.028 1.00 0.40 C ATOM 223 C ASP A 627 -2.471 1.469 6.179 1.00 0.32 C ATOM 224 O ASP A 627 -1.427 1.096 6.712 1.00 0.29 O ATOM 225 CB ASP A 627 -3.884 3.360 7.009 1.00 0.55 C ATOM 226 CG ASP A 627 -3.447 3.232 8.455 1.00 0.90 C ATOM 227 OD1 ASP A 627 -3.589 2.128 9.023 1.00 1.36 O ATOM 228 OD2 ASP A 627 -2.962 4.234 9.020 1.00 0.97 O ATOM 0 H ASP A 627 -4.139 3.601 4.568 1.00 0.33 H new ATOM 0 HA ASP A 627 -1.888 3.529 6.253 1.00 0.40 H new ATOM 0 HB2 ASP A 627 -4.178 4.391 6.811 1.00 0.55 H new ATOM 0 HB3 ASP A 627 -4.765 2.740 6.842 1.00 0.55 H new ATOM 233 N MET A 628 -3.390 0.627 5.707 1.00 0.35 N ATOM 234 CA MET A 628 -3.206 -0.817 5.768 1.00 0.36 C ATOM 235 C MET A 628 -1.910 -1.209 5.070 1.00 0.28 C ATOM 236 O MET A 628 -1.211 -2.129 5.499 1.00 0.32 O ATOM 237 CB MET A 628 -4.385 -1.537 5.112 1.00 0.47 C ATOM 238 CG MET A 628 -4.223 -3.048 5.065 1.00 0.69 C ATOM 239 SD MET A 628 -5.488 -3.856 4.065 1.00 0.96 S ATOM 240 CE MET A 628 -5.183 -3.115 2.464 1.00 0.38 C ATOM 0 H MET A 628 -4.267 0.923 5.279 1.00 0.35 H new ATOM 0 HA MET A 628 -3.154 -1.114 6.816 1.00 0.36 H new ATOM 0 HB2 MET A 628 -5.297 -1.294 5.657 1.00 0.47 H new ATOM 0 HB3 MET A 628 -4.510 -1.161 4.097 1.00 0.47 H new ATOM 0 HG2 MET A 628 -3.239 -3.291 4.664 1.00 0.69 H new ATOM 0 HG3 MET A 628 -4.260 -3.445 6.080 1.00 0.69 H new ATOM 0 HE1 MET A 628 -5.372 -3.850 1.681 1.00 0.38 H new ATOM 0 HE2 MET A 628 -5.845 -2.260 2.327 1.00 0.38 H new ATOM 0 HE3 MET A 628 -4.146 -2.784 2.408 1.00 0.38 H new ATOM 250 N LEU A 629 -1.597 -0.497 3.990 1.00 0.22 N ATOM 251 CA LEU A 629 -0.385 -0.753 3.233 1.00 0.26 C ATOM 252 C LEU A 629 0.830 -0.544 4.122 1.00 0.31 C ATOM 253 O LEU A 629 1.839 -1.233 3.993 1.00 0.45 O ATOM 254 CB LEU A 629 -0.321 0.178 2.020 1.00 0.28 C ATOM 255 CG LEU A 629 -0.916 -0.378 0.722 1.00 0.44 C ATOM 256 CD1 LEU A 629 -2.323 -0.913 0.946 1.00 1.01 C ATOM 257 CD2 LEU A 629 -0.934 0.703 -0.343 1.00 1.03 C ATOM 0 H LEU A 629 -2.171 0.262 3.623 1.00 0.22 H new ATOM 0 HA LEU A 629 -0.392 -1.785 2.882 1.00 0.26 H new ATOM 0 HB2 LEU A 629 -0.840 1.104 2.268 1.00 0.28 H new ATOM 0 HB3 LEU A 629 0.722 0.436 1.838 1.00 0.28 H new ATOM 0 HG LEU A 629 -0.290 -1.205 0.388 1.00 0.44 H new ATOM 0 HD11 LEU A 629 -2.719 -1.301 0.007 1.00 1.01 H new ATOM 0 HD12 LEU A 629 -2.295 -1.713 1.686 1.00 1.01 H new ATOM 0 HD13 LEU A 629 -2.965 -0.109 1.306 1.00 1.01 H new ATOM 0 HD21 LEU A 629 -1.358 0.300 -1.263 1.00 1.03 H new ATOM 0 HD22 LEU A 629 -1.540 1.541 -0.000 1.00 1.03 H new ATOM 0 HD23 LEU A 629 0.084 1.045 -0.532 1.00 1.03 H new ATOM 269 N LEU A 630 0.715 0.420 5.027 1.00 0.29 N ATOM 270 CA LEU A 630 1.787 0.729 5.961 1.00 0.38 C ATOM 271 C LEU A 630 1.737 -0.213 7.162 1.00 0.40 C ATOM 272 O LEU A 630 2.741 -0.430 7.840 1.00 0.58 O ATOM 273 CB LEU A 630 1.659 2.182 6.431 1.00 0.44 C ATOM 274 CG LEU A 630 2.978 2.922 6.677 1.00 0.53 C ATOM 275 CD1 LEU A 630 3.754 2.290 7.821 1.00 1.22 C ATOM 276 CD2 LEU A 630 3.822 2.946 5.414 1.00 1.40 C ATOM 0 H LEU A 630 -0.115 1.003 5.133 1.00 0.29 H new ATOM 0 HA LEU A 630 2.743 0.596 5.455 1.00 0.38 H new ATOM 0 HB2 LEU A 630 1.087 2.736 5.687 1.00 0.44 H new ATOM 0 HB3 LEU A 630 1.079 2.196 7.354 1.00 0.44 H new ATOM 0 HG LEU A 630 2.739 3.949 6.955 1.00 0.53 H new ATOM 0 HD11 LEU A 630 4.686 2.835 7.974 1.00 1.22 H new ATOM 0 HD12 LEU A 630 3.157 2.330 8.732 1.00 1.22 H new ATOM 0 HD13 LEU A 630 3.977 1.251 7.579 1.00 1.22 H new ATOM 0 HD21 LEU A 630 4.754 3.476 5.609 1.00 1.40 H new ATOM 0 HD22 LEU A 630 4.043 1.924 5.105 1.00 1.40 H new ATOM 0 HD23 LEU A 630 3.275 3.455 4.620 1.00 1.40 H new ATOM 288 N GLU A 631 0.561 -0.783 7.409 1.00 0.31 N ATOM 289 CA GLU A 631 0.375 -1.688 8.535 1.00 0.37 C ATOM 290 C GLU A 631 1.219 -2.954 8.398 1.00 0.31 C ATOM 291 O GLU A 631 2.055 -3.238 9.257 1.00 0.38 O ATOM 292 CB GLU A 631 -1.102 -2.055 8.691 1.00 0.48 C ATOM 293 CG GLU A 631 -1.963 -0.913 9.207 1.00 0.84 C ATOM 294 CD GLU A 631 -1.560 -0.463 10.597 1.00 1.13 C ATOM 295 OE1 GLU A 631 -2.082 -1.031 11.580 1.00 1.33 O ATOM 296 OE2 GLU A 631 -0.723 0.458 10.705 1.00 1.76 O ATOM 0 H GLU A 631 -0.275 -0.633 6.845 1.00 0.31 H new ATOM 0 HA GLU A 631 0.710 -1.162 9.429 1.00 0.37 H new ATOM 0 HB2 GLU A 631 -1.490 -2.384 7.727 1.00 0.48 H new ATOM 0 HB3 GLU A 631 -1.187 -2.900 9.374 1.00 0.48 H new ATOM 0 HG2 GLU A 631 -1.891 -0.069 8.521 1.00 0.84 H new ATOM 0 HG3 GLU A 631 -3.007 -1.226 9.219 1.00 0.84 H new ATOM 303 N ARG A 632 1.007 -3.715 7.323 1.00 0.27 N ATOM 304 CA ARG A 632 1.768 -4.946 7.114 1.00 0.32 C ATOM 305 C ARG A 632 2.891 -4.711 6.123 1.00 0.28 C ATOM 306 O ARG A 632 3.634 -5.629 5.770 1.00 0.59 O ATOM 307 CB ARG A 632 0.866 -6.081 6.625 1.00 0.47 C ATOM 308 CG ARG A 632 -0.160 -5.652 5.597 1.00 0.69 C ATOM 309 CD ARG A 632 -1.434 -5.173 6.265 1.00 0.63 C ATOM 310 NE ARG A 632 -2.090 -6.240 7.017 1.00 0.98 N ATOM 311 CZ ARG A 632 -2.333 -6.186 8.324 1.00 1.37 C ATOM 312 NH1 ARG A 632 -1.956 -5.129 9.030 1.00 2.11 N ATOM 313 NH2 ARG A 632 -2.945 -7.195 8.927 1.00 1.82 N ATOM 0 H ARG A 632 0.325 -3.505 6.594 1.00 0.27 H new ATOM 0 HA ARG A 632 2.194 -5.241 8.073 1.00 0.32 H new ATOM 0 HB2 ARG A 632 1.488 -6.867 6.197 1.00 0.47 H new ATOM 0 HB3 ARG A 632 0.349 -6.515 7.481 1.00 0.47 H new ATOM 0 HG2 ARG A 632 0.252 -4.855 4.978 1.00 0.69 H new ATOM 0 HG3 ARG A 632 -0.385 -6.487 4.933 1.00 0.69 H new ATOM 0 HD2 ARG A 632 -1.203 -4.345 6.936 1.00 0.63 H new ATOM 0 HD3 ARG A 632 -2.118 -4.789 5.508 1.00 0.63 H new ATOM 0 HE ARG A 632 -2.379 -7.076 6.510 1.00 0.98 H new ATOM 0 HH11 ARG A 632 -1.478 -4.353 8.571 1.00 2.11 H new ATOM 0 HH12 ARG A 632 -2.144 -5.091 10.032 1.00 2.11 H new ATOM 0 HH21 ARG A 632 -3.230 -8.013 8.389 1.00 1.82 H new ATOM 0 HH22 ARG A 632 -3.131 -7.153 9.929 1.00 1.82 H new ATOM 327 N GLY A 633 3.003 -3.468 5.678 1.00 0.37 N ATOM 328 CA GLY A 633 4.030 -3.105 4.732 1.00 0.45 C ATOM 329 C GLY A 633 3.887 -3.814 3.404 1.00 0.39 C ATOM 330 O GLY A 633 4.347 -4.944 3.240 1.00 0.41 O ATOM 0 H GLY A 633 2.393 -2.700 5.960 1.00 0.37 H new ATOM 0 HA2 GLY A 633 4.001 -2.028 4.568 1.00 0.45 H new ATOM 0 HA3 GLY A 633 5.007 -3.336 5.158 1.00 0.45 H new ATOM 334 N VAL A 634 3.239 -3.147 2.459 1.00 0.32 N ATOM 335 CA VAL A 634 3.050 -3.686 1.127 1.00 0.27 C ATOM 336 C VAL A 634 4.303 -3.403 0.313 1.00 0.32 C ATOM 337 O VAL A 634 4.269 -2.710 -0.703 1.00 0.57 O ATOM 338 CB VAL A 634 1.791 -3.081 0.458 1.00 0.20 C ATOM 339 CG1 VAL A 634 1.655 -3.516 -0.996 1.00 0.27 C ATOM 340 CG2 VAL A 634 0.553 -3.483 1.242 1.00 0.23 C ATOM 0 H VAL A 634 2.833 -2.222 2.597 1.00 0.32 H new ATOM 0 HA VAL A 634 2.889 -4.763 1.182 1.00 0.27 H new ATOM 0 HB VAL A 634 1.896 -1.996 0.465 1.00 0.20 H new ATOM 0 HG11 VAL A 634 0.759 -3.069 -1.427 1.00 0.27 H new ATOM 0 HG12 VAL A 634 2.530 -3.188 -1.557 1.00 0.27 H new ATOM 0 HG13 VAL A 634 1.578 -4.602 -1.045 1.00 0.27 H new ATOM 0 HG21 VAL A 634 -0.332 -3.056 0.769 1.00 0.23 H new ATOM 0 HG22 VAL A 634 0.468 -4.570 1.256 1.00 0.23 H new ATOM 0 HG23 VAL A 634 0.633 -3.112 2.264 1.00 0.23 H new ATOM 350 N SER A 635 5.415 -3.936 0.830 1.00 0.20 N ATOM 351 CA SER A 635 6.745 -3.794 0.238 1.00 0.21 C ATOM 352 C SER A 635 6.763 -2.857 -0.960 1.00 0.21 C ATOM 353 O SER A 635 6.287 -3.202 -2.043 1.00 0.24 O ATOM 354 CB SER A 635 7.274 -5.163 -0.163 1.00 0.25 C ATOM 355 OG SER A 635 8.544 -5.057 -0.781 1.00 0.26 O ATOM 0 H SER A 635 5.413 -4.488 1.688 1.00 0.20 H new ATOM 0 HA SER A 635 7.389 -3.348 0.996 1.00 0.21 H new ATOM 0 HB2 SER A 635 7.347 -5.801 0.718 1.00 0.25 H new ATOM 0 HB3 SER A 635 6.572 -5.642 -0.846 1.00 0.25 H new ATOM 0 HG SER A 635 9.125 -5.779 -0.461 1.00 0.26 H new ATOM 361 N ALA A 636 7.337 -1.679 -0.760 1.00 0.22 N ATOM 362 CA ALA A 636 7.426 -0.674 -1.808 1.00 0.25 C ATOM 363 C ALA A 636 8.345 -1.124 -2.945 1.00 0.26 C ATOM 364 O ALA A 636 8.713 -0.327 -3.808 1.00 0.39 O ATOM 365 CB ALA A 636 7.911 0.638 -1.214 1.00 0.29 C ATOM 0 H ALA A 636 7.751 -1.395 0.128 1.00 0.22 H new ATOM 0 HA ALA A 636 6.432 -0.533 -2.234 1.00 0.25 H new ATOM 0 HB1 ALA A 636 7.978 1.391 -2.000 1.00 0.29 H new ATOM 0 HB2 ALA A 636 7.210 0.973 -0.449 1.00 0.29 H new ATOM 0 HB3 ALA A 636 8.894 0.493 -0.766 1.00 0.29 H new ATOM 371 N PHE A 637 8.713 -2.403 -2.937 1.00 0.25 N ATOM 372 CA PHE A 637 9.582 -2.962 -3.965 1.00 0.25 C ATOM 373 C PHE A 637 9.453 -4.486 -4.023 1.00 0.22 C ATOM 374 O PHE A 637 10.437 -5.209 -3.860 1.00 0.29 O ATOM 375 CB PHE A 637 11.038 -2.559 -3.702 1.00 0.29 C ATOM 376 CG PHE A 637 11.366 -2.397 -2.243 1.00 0.30 C ATOM 377 CD1 PHE A 637 11.561 -3.506 -1.432 1.00 0.40 C ATOM 378 CD2 PHE A 637 11.481 -1.135 -1.682 1.00 0.36 C ATOM 379 CE1 PHE A 637 11.865 -3.356 -0.092 1.00 0.47 C ATOM 380 CE2 PHE A 637 11.785 -0.981 -0.343 1.00 0.39 C ATOM 381 CZ PHE A 637 11.967 -2.098 0.455 1.00 0.41 C ATOM 0 H PHE A 637 8.420 -3.073 -2.226 1.00 0.25 H new ATOM 0 HA PHE A 637 9.273 -2.560 -4.930 1.00 0.25 H new ATOM 0 HB2 PHE A 637 11.698 -3.313 -4.132 1.00 0.29 H new ATOM 0 HB3 PHE A 637 11.245 -1.622 -4.218 1.00 0.29 H new ATOM 0 HD1 PHE A 637 11.474 -4.497 -1.852 1.00 0.40 H new ATOM 0 HD2 PHE A 637 11.331 -0.261 -2.299 1.00 0.36 H new ATOM 0 HE1 PHE A 637 12.023 -4.227 0.526 1.00 0.47 H new ATOM 0 HE2 PHE A 637 11.880 0.008 0.080 1.00 0.39 H new ATOM 0 HZ PHE A 637 12.189 -1.982 1.506 1.00 0.41 H new ATOM 391 N SER A 638 8.231 -4.966 -4.258 1.00 0.17 N ATOM 392 CA SER A 638 7.968 -6.404 -4.339 1.00 0.16 C ATOM 393 C SER A 638 6.814 -6.691 -5.298 1.00 0.16 C ATOM 394 O SER A 638 6.455 -5.846 -6.118 1.00 0.23 O ATOM 395 CB SER A 638 7.651 -6.963 -2.952 1.00 0.18 C ATOM 396 OG SER A 638 7.646 -8.380 -2.955 1.00 1.15 O ATOM 0 H SER A 638 7.407 -4.380 -4.396 1.00 0.17 H new ATOM 0 HA SER A 638 8.863 -6.894 -4.722 1.00 0.16 H new ATOM 0 HB2 SER A 638 8.388 -6.602 -2.235 1.00 0.18 H new ATOM 0 HB3 SER A 638 6.679 -6.595 -2.623 1.00 0.18 H new ATOM 0 HG SER A 638 6.927 -8.706 -2.374 1.00 1.15 H new ATOM 402 N THR A 639 6.232 -7.887 -5.192 1.00 0.16 N ATOM 403 CA THR A 639 5.124 -8.275 -6.057 1.00 0.18 C ATOM 404 C THR A 639 3.787 -8.144 -5.339 1.00 0.17 C ATOM 405 O THR A 639 3.626 -8.585 -4.202 1.00 0.19 O ATOM 406 CB THR A 639 5.286 -9.715 -6.575 1.00 0.22 C ATOM 407 OG1 THR A 639 4.034 -10.202 -7.070 1.00 0.29 O ATOM 408 CG2 THR A 639 5.802 -10.634 -5.480 1.00 0.22 C ATOM 0 H THR A 639 6.511 -8.599 -4.517 1.00 0.16 H new ATOM 0 HA THR A 639 5.139 -7.593 -6.907 1.00 0.18 H new ATOM 0 HB THR A 639 6.015 -9.705 -7.385 1.00 0.22 H new ATOM 0 HG1 THR A 639 4.146 -11.118 -7.399 1.00 0.29 H new ATOM 0 HG21 THR A 639 5.907 -11.645 -5.873 1.00 0.22 H new ATOM 0 HG22 THR A 639 6.771 -10.277 -5.132 1.00 0.22 H new ATOM 0 HG23 THR A 639 5.098 -10.640 -4.648 1.00 0.22 H new ATOM 416 N TRP A 640 2.832 -7.538 -6.037 1.00 0.16 N ATOM 417 CA TRP A 640 1.491 -7.302 -5.513 1.00 0.17 C ATOM 418 C TRP A 640 0.877 -8.553 -4.873 1.00 0.17 C ATOM 419 O TRP A 640 0.042 -8.439 -3.977 1.00 0.18 O ATOM 420 CB TRP A 640 0.600 -6.777 -6.646 1.00 0.20 C ATOM 421 CG TRP A 640 -0.868 -6.758 -6.336 1.00 0.21 C ATOM 422 CD1 TRP A 640 -1.775 -7.730 -6.639 1.00 0.23 C ATOM 423 CD2 TRP A 640 -1.600 -5.717 -5.677 1.00 0.23 C ATOM 424 NE1 TRP A 640 -3.029 -7.355 -6.212 1.00 0.25 N ATOM 425 CE2 TRP A 640 -2.945 -6.125 -5.618 1.00 0.26 C ATOM 426 CE3 TRP A 640 -1.251 -4.481 -5.131 1.00 0.25 C ATOM 427 CZ2 TRP A 640 -3.939 -5.344 -5.034 1.00 0.30 C ATOM 428 CZ3 TRP A 640 -2.238 -3.706 -4.550 1.00 0.30 C ATOM 429 CH2 TRP A 640 -3.567 -4.140 -4.505 1.00 0.32 C ATOM 0 H TRP A 640 2.967 -7.195 -6.988 1.00 0.16 H new ATOM 0 HA TRP A 640 1.564 -6.560 -4.718 1.00 0.17 H new ATOM 0 HB2 TRP A 640 0.917 -5.765 -6.899 1.00 0.20 H new ATOM 0 HB3 TRP A 640 0.762 -7.392 -7.531 1.00 0.20 H new ATOM 0 HD1 TRP A 640 -1.544 -8.658 -7.140 1.00 0.23 H new ATOM 0 HE1 TRP A 640 -3.882 -7.904 -6.321 1.00 0.25 H new ATOM 0 HE3 TRP A 640 -0.228 -4.136 -5.162 1.00 0.25 H new ATOM 0 HZ2 TRP A 640 -4.966 -5.677 -5.000 1.00 0.30 H new ATOM 0 HZ3 TRP A 640 -1.978 -2.749 -4.123 1.00 0.30 H new ATOM 0 HH2 TRP A 640 -4.314 -3.511 -4.043 1.00 0.32 H new ATOM 440 N GLU A 641 1.292 -9.738 -5.317 1.00 0.18 N ATOM 441 CA GLU A 641 0.750 -10.984 -4.768 1.00 0.19 C ATOM 442 C GLU A 641 1.287 -11.262 -3.373 1.00 0.16 C ATOM 443 O GLU A 641 0.526 -11.583 -2.456 1.00 0.15 O ATOM 444 CB GLU A 641 1.048 -12.166 -5.692 1.00 0.24 C ATOM 445 CG GLU A 641 0.294 -12.125 -7.013 1.00 0.88 C ATOM 446 CD GLU A 641 0.740 -10.983 -7.908 1.00 1.77 C ATOM 447 OE1 GLU A 641 1.828 -11.092 -8.508 1.00 2.18 O ATOM 448 OE2 GLU A 641 -0.002 -9.984 -8.008 1.00 2.59 O ATOM 0 H GLU A 641 1.993 -9.864 -6.047 1.00 0.18 H new ATOM 0 HA GLU A 641 -0.331 -10.860 -4.696 1.00 0.19 H new ATOM 0 HB2 GLU A 641 2.118 -12.193 -5.897 1.00 0.24 H new ATOM 0 HB3 GLU A 641 0.800 -13.092 -5.172 1.00 0.24 H new ATOM 0 HG2 GLU A 641 0.437 -13.070 -7.538 1.00 0.88 H new ATOM 0 HG3 GLU A 641 -0.773 -12.030 -6.814 1.00 0.88 H new ATOM 455 N LYS A 642 2.594 -11.169 -3.211 1.00 0.16 N ATOM 456 CA LYS A 642 3.180 -11.379 -1.900 1.00 0.16 C ATOM 457 C LYS A 642 2.578 -10.351 -0.960 1.00 0.15 C ATOM 458 O LYS A 642 2.228 -10.633 0.197 1.00 0.18 O ATOM 459 CB LYS A 642 4.703 -11.244 -1.951 1.00 0.17 C ATOM 460 CG LYS A 642 5.429 -12.569 -2.158 1.00 0.26 C ATOM 461 CD LYS A 642 4.928 -13.307 -3.391 1.00 1.28 C ATOM 462 CE LYS A 642 5.795 -14.516 -3.705 1.00 1.89 C ATOM 463 NZ LYS A 642 5.334 -15.231 -4.928 1.00 2.61 N ATOM 0 H LYS A 642 3.259 -10.954 -3.954 1.00 0.16 H new ATOM 0 HA LYS A 642 2.964 -12.388 -1.548 1.00 0.16 H new ATOM 0 HB2 LYS A 642 4.972 -10.563 -2.758 1.00 0.17 H new ATOM 0 HB3 LYS A 642 5.050 -10.791 -1.022 1.00 0.17 H new ATOM 0 HG2 LYS A 642 6.499 -12.385 -2.256 1.00 0.26 H new ATOM 0 HG3 LYS A 642 5.293 -13.198 -1.279 1.00 0.26 H new ATOM 0 HD2 LYS A 642 3.898 -13.627 -3.232 1.00 1.28 H new ATOM 0 HD3 LYS A 642 4.923 -12.630 -4.245 1.00 1.28 H new ATOM 0 HE2 LYS A 642 6.828 -14.196 -3.840 1.00 1.89 H new ATOM 0 HE3 LYS A 642 5.782 -15.201 -2.858 1.00 1.89 H new ATOM 0 HZ1 LYS A 642 5.952 -16.048 -5.106 1.00 2.61 H new ATOM 0 HZ2 LYS A 642 4.357 -15.559 -4.791 1.00 2.61 H new ATOM 0 HZ3 LYS A 642 5.371 -14.585 -5.742 1.00 2.61 H new ATOM 477 N GLU A 643 2.411 -9.154 -1.497 1.00 0.16 N ATOM 478 CA GLU A 643 1.834 -8.071 -0.745 1.00 0.20 C ATOM 479 C GLU A 643 0.361 -8.339 -0.499 1.00 0.15 C ATOM 480 O GLU A 643 -0.242 -7.756 0.404 1.00 0.15 O ATOM 481 CB GLU A 643 2.042 -6.742 -1.466 1.00 0.31 C ATOM 482 CG GLU A 643 3.491 -6.491 -1.861 1.00 0.36 C ATOM 483 CD GLU A 643 4.469 -6.879 -0.768 1.00 1.19 C ATOM 484 OE1 GLU A 643 4.336 -6.363 0.360 1.00 1.68 O ATOM 485 OE2 GLU A 643 5.364 -7.706 -1.040 1.00 1.68 O ATOM 0 H GLU A 643 2.670 -8.915 -2.454 1.00 0.16 H new ATOM 0 HA GLU A 643 2.336 -8.003 0.220 1.00 0.20 H new ATOM 0 HB2 GLU A 643 1.420 -6.721 -2.361 1.00 0.31 H new ATOM 0 HB3 GLU A 643 1.702 -5.930 -0.822 1.00 0.31 H new ATOM 0 HG2 GLU A 643 3.720 -7.055 -2.765 1.00 0.36 H new ATOM 0 HG3 GLU A 643 3.621 -5.436 -2.102 1.00 0.36 H new ATOM 492 N LEU A 644 -0.221 -9.225 -1.304 1.00 0.16 N ATOM 493 CA LEU A 644 -1.614 -9.585 -1.123 1.00 0.21 C ATOM 494 C LEU A 644 -1.775 -10.265 0.212 1.00 0.24 C ATOM 495 O LEU A 644 -2.315 -9.684 1.138 1.00 0.33 O ATOM 496 CB LEU A 644 -2.125 -10.523 -2.215 1.00 0.24 C ATOM 497 CG LEU A 644 -3.285 -9.997 -3.053 1.00 0.23 C ATOM 498 CD1 LEU A 644 -2.935 -8.662 -3.668 1.00 0.47 C ATOM 499 CD2 LEU A 644 -3.648 -11.010 -4.119 1.00 0.40 C ATOM 0 H LEU A 644 0.248 -9.698 -2.076 1.00 0.16 H new ATOM 0 HA LEU A 644 -2.198 -8.666 -1.175 1.00 0.21 H new ATOM 0 HB2 LEU A 644 -1.296 -10.758 -2.883 1.00 0.24 H new ATOM 0 HB3 LEU A 644 -2.433 -11.459 -1.749 1.00 0.24 H new ATOM 0 HG LEU A 644 -4.151 -9.847 -2.408 1.00 0.23 H new ATOM 0 HD11 LEU A 644 -3.776 -8.304 -4.262 1.00 0.47 H new ATOM 0 HD12 LEU A 644 -2.716 -7.944 -2.878 1.00 0.47 H new ATOM 0 HD13 LEU A 644 -2.060 -8.775 -4.308 1.00 0.47 H new ATOM 0 HD21 LEU A 644 -4.477 -10.629 -4.715 1.00 0.40 H new ATOM 0 HD22 LEU A 644 -2.787 -11.184 -4.764 1.00 0.40 H new ATOM 0 HD23 LEU A 644 -3.941 -11.947 -3.646 1.00 0.40 H new ATOM 511 N HIS A 645 -1.265 -11.491 0.322 1.00 0.22 N ATOM 512 CA HIS A 645 -1.397 -12.230 1.568 1.00 0.27 C ATOM 513 C HIS A 645 -1.144 -11.315 2.757 1.00 0.24 C ATOM 514 O HIS A 645 -1.851 -11.389 3.771 1.00 0.25 O ATOM 515 CB HIS A 645 -0.491 -13.471 1.604 1.00 0.32 C ATOM 516 CG HIS A 645 0.980 -13.192 1.622 1.00 0.31 C ATOM 517 ND1 HIS A 645 1.593 -12.633 2.717 1.00 0.87 N ATOM 518 CD2 HIS A 645 1.914 -13.452 0.675 1.00 1.01 C ATOM 519 CE1 HIS A 645 2.878 -12.570 2.417 1.00 0.55 C ATOM 520 NE2 HIS A 645 3.121 -13.054 1.190 1.00 0.70 N ATOM 0 H HIS A 645 -0.768 -11.982 -0.421 1.00 0.22 H new ATOM 0 HA HIS A 645 -2.422 -12.596 1.631 1.00 0.27 H new ATOM 0 HB2 HIS A 645 -0.743 -14.058 2.487 1.00 0.32 H new ATOM 0 HB3 HIS A 645 -0.716 -14.089 0.735 1.00 0.32 H new ATOM 0 HD2 HIS A 645 1.741 -13.888 -0.298 1.00 1.01 H new ATOM 0 HE1 HIS A 645 3.638 -12.178 3.077 1.00 0.55 H new ATOM 0 HE2 HIS A 645 4.029 -13.114 0.729 1.00 0.70 H new ATOM 528 N LYS A 646 -0.181 -10.405 2.600 1.00 0.21 N ATOM 529 CA LYS A 646 0.151 -9.461 3.666 1.00 0.22 C ATOM 530 C LYS A 646 -1.087 -8.696 4.151 1.00 0.19 C ATOM 531 O LYS A 646 -1.366 -8.646 5.349 1.00 0.22 O ATOM 532 CB LYS A 646 1.211 -8.467 3.183 1.00 0.26 C ATOM 533 CG LYS A 646 2.590 -9.081 3.000 1.00 0.38 C ATOM 534 CD LYS A 646 3.527 -8.717 4.144 1.00 0.66 C ATOM 535 CE LYS A 646 3.051 -9.288 5.472 1.00 1.85 C ATOM 536 NZ LYS A 646 3.978 -8.949 6.586 1.00 2.51 N ATOM 0 H LYS A 646 0.378 -10.303 1.753 1.00 0.21 H new ATOM 0 HA LYS A 646 0.544 -10.038 4.503 1.00 0.22 H new ATOM 0 HB2 LYS A 646 0.887 -8.036 2.236 1.00 0.26 H new ATOM 0 HB3 LYS A 646 1.280 -7.648 3.899 1.00 0.26 H new ATOM 0 HG2 LYS A 646 2.499 -10.165 2.935 1.00 0.38 H new ATOM 0 HG3 LYS A 646 3.018 -8.740 2.057 1.00 0.38 H new ATOM 0 HD2 LYS A 646 4.528 -9.090 3.926 1.00 0.66 H new ATOM 0 HD3 LYS A 646 3.601 -7.632 4.221 1.00 0.66 H new ATOM 0 HE2 LYS A 646 2.057 -8.903 5.697 1.00 1.85 H new ATOM 0 HE3 LYS A 646 2.962 -10.371 5.390 1.00 1.85 H new ATOM 0 HZ1 LYS A 646 3.618 -9.356 7.473 1.00 2.51 H new ATOM 0 HZ2 LYS A 646 4.921 -9.338 6.384 1.00 2.51 H new ATOM 0 HZ3 LYS A 646 4.043 -7.915 6.681 1.00 2.51 H new ATOM 550 N ILE A 647 -1.823 -8.104 3.210 1.00 0.16 N ATOM 551 CA ILE A 647 -3.021 -7.319 3.534 1.00 0.14 C ATOM 552 C ILE A 647 -4.311 -8.145 3.477 1.00 0.16 C ATOM 553 O ILE A 647 -5.110 -8.105 4.405 1.00 0.39 O ATOM 554 CB ILE A 647 -3.156 -6.128 2.569 1.00 0.15 C ATOM 555 CG1 ILE A 647 -3.062 -6.630 1.121 1.00 0.19 C ATOM 556 CG2 ILE A 647 -2.091 -5.079 2.871 1.00 0.26 C ATOM 557 CD1 ILE A 647 -2.587 -5.596 0.128 1.00 0.21 C ATOM 0 H ILE A 647 -1.612 -8.152 2.213 1.00 0.16 H new ATOM 0 HA ILE A 647 -2.890 -6.972 4.559 1.00 0.14 H new ATOM 0 HB ILE A 647 -4.128 -5.654 2.704 1.00 0.15 H new ATOM 0 HG12 ILE A 647 -2.385 -7.484 1.089 1.00 0.19 H new ATOM 0 HG13 ILE A 647 -4.043 -6.990 0.810 1.00 0.19 H new ATOM 0 HG21 ILE A 647 -2.198 -4.242 2.181 1.00 0.26 H new ATOM 0 HG22 ILE A 647 -2.211 -4.723 3.894 1.00 0.26 H new ATOM 0 HG23 ILE A 647 -1.102 -5.521 2.754 1.00 0.26 H new ATOM 0 HD11 ILE A 647 -2.551 -6.038 -0.868 1.00 0.21 H new ATOM 0 HD12 ILE A 647 -3.275 -4.751 0.126 1.00 0.21 H new ATOM 0 HD13 ILE A 647 -1.591 -5.252 0.409 1.00 0.21 H new ATOM 569 N VAL A 648 -4.507 -8.861 2.370 1.00 0.22 N ATOM 570 CA VAL A 648 -5.692 -9.699 2.147 1.00 0.21 C ATOM 571 C VAL A 648 -6.089 -10.476 3.392 1.00 0.17 C ATOM 572 O VAL A 648 -7.263 -10.802 3.568 1.00 0.15 O ATOM 573 CB VAL A 648 -5.481 -10.685 0.983 1.00 0.30 C ATOM 574 CG1 VAL A 648 -4.850 -9.984 -0.194 1.00 1.28 C ATOM 575 CG2 VAL A 648 -4.653 -11.877 1.424 1.00 0.89 C ATOM 0 H VAL A 648 -3.844 -8.878 1.595 1.00 0.22 H new ATOM 0 HA VAL A 648 -6.500 -9.012 1.893 1.00 0.21 H new ATOM 0 HB VAL A 648 -6.455 -11.061 0.670 1.00 0.30 H new ATOM 0 HG11 VAL A 648 -4.708 -10.695 -1.008 1.00 1.28 H new ATOM 0 HG12 VAL A 648 -5.501 -9.176 -0.528 1.00 1.28 H new ATOM 0 HG13 VAL A 648 -3.885 -9.574 0.102 1.00 1.28 H new ATOM 0 HG21 VAL A 648 -4.519 -12.558 0.583 1.00 0.89 H new ATOM 0 HG22 VAL A 648 -3.679 -11.534 1.773 1.00 0.89 H new ATOM 0 HG23 VAL A 648 -5.166 -12.397 2.233 1.00 0.89 H new ATOM 585 N PHE A 649 -5.116 -10.793 4.254 1.00 0.20 N ATOM 586 CA PHE A 649 -5.428 -11.492 5.496 1.00 0.23 C ATOM 587 C PHE A 649 -6.443 -10.672 6.297 1.00 0.22 C ATOM 588 O PHE A 649 -6.905 -11.078 7.364 1.00 0.30 O ATOM 589 CB PHE A 649 -4.157 -11.717 6.316 1.00 0.29 C ATOM 590 CG PHE A 649 -4.191 -12.970 7.142 1.00 1.30 C ATOM 591 CD1 PHE A 649 -4.258 -14.213 6.537 1.00 2.32 C ATOM 592 CD2 PHE A 649 -4.157 -12.901 8.525 1.00 1.62 C ATOM 593 CE1 PHE A 649 -4.291 -15.368 7.297 1.00 3.53 C ATOM 594 CE2 PHE A 649 -4.190 -14.051 9.291 1.00 2.80 C ATOM 595 CZ PHE A 649 -4.250 -15.293 8.667 1.00 3.74 C ATOM 0 H PHE A 649 -4.128 -10.580 4.116 1.00 0.20 H new ATOM 0 HA PHE A 649 -5.857 -12.466 5.262 1.00 0.23 H new ATOM 0 HB2 PHE A 649 -3.302 -11.759 5.642 1.00 0.29 H new ATOM 0 HB3 PHE A 649 -4.002 -10.862 6.974 1.00 0.29 H new ATOM 0 HD1 PHE A 649 -4.285 -14.282 5.460 1.00 2.32 H new ATOM 0 HD2 PHE A 649 -4.104 -11.938 9.010 1.00 1.62 H new ATOM 0 HE1 PHE A 649 -4.349 -16.331 6.812 1.00 3.53 H new ATOM 0 HE2 PHE A 649 -4.169 -13.986 10.369 1.00 2.80 H new ATOM 0 HZ PHE A 649 -4.264 -16.196 9.259 1.00 3.74 H new ATOM 605 N ASP A 650 -6.772 -9.505 5.746 1.00 0.24 N ATOM 606 CA ASP A 650 -7.721 -8.573 6.325 1.00 0.32 C ATOM 607 C ASP A 650 -8.836 -8.282 5.319 1.00 0.31 C ATOM 608 O ASP A 650 -8.609 -8.339 4.111 1.00 0.25 O ATOM 609 CB ASP A 650 -7.003 -7.268 6.664 1.00 0.37 C ATOM 610 CG ASP A 650 -7.154 -6.878 8.121 1.00 0.55 C ATOM 611 OD1 ASP A 650 -8.151 -6.203 8.454 1.00 0.68 O ATOM 612 OD2 ASP A 650 -6.277 -7.246 8.930 1.00 0.65 O ATOM 0 H ASP A 650 -6.374 -9.180 4.865 1.00 0.24 H new ATOM 0 HA ASP A 650 -8.149 -9.008 7.228 1.00 0.32 H new ATOM 0 HB2 ASP A 650 -5.944 -7.369 6.427 1.00 0.37 H new ATOM 0 HB3 ASP A 650 -7.395 -6.468 6.036 1.00 0.37 H new ATOM 617 N PRO A 651 -10.056 -7.969 5.791 1.00 0.40 N ATOM 618 CA PRO A 651 -11.182 -7.662 4.911 1.00 0.44 C ATOM 619 C PRO A 651 -11.110 -6.243 4.371 1.00 0.45 C ATOM 620 O PRO A 651 -11.932 -5.842 3.545 1.00 0.51 O ATOM 621 CB PRO A 651 -12.417 -7.835 5.808 1.00 0.55 C ATOM 622 CG PRO A 651 -11.907 -8.260 7.151 1.00 0.67 C ATOM 623 CD PRO A 651 -10.449 -7.898 7.200 1.00 0.50 C ATOM 0 HA PRO A 651 -11.197 -8.308 4.033 1.00 0.44 H new ATOM 0 HB2 PRO A 651 -12.977 -6.903 5.882 1.00 0.55 H new ATOM 0 HB3 PRO A 651 -13.095 -8.582 5.396 1.00 0.55 H new ATOM 0 HG2 PRO A 651 -12.456 -7.759 7.948 1.00 0.67 H new ATOM 0 HG3 PRO A 651 -12.044 -9.332 7.294 1.00 0.67 H new ATOM 0 HD2 PRO A 651 -10.292 -6.902 7.615 1.00 0.50 H new ATOM 0 HD3 PRO A 651 -9.879 -8.594 7.816 1.00 0.50 H new ATOM 631 N ARG A 652 -10.128 -5.484 4.841 1.00 0.47 N ATOM 632 CA ARG A 652 -9.952 -4.116 4.382 1.00 0.52 C ATOM 633 C ARG A 652 -9.231 -4.098 3.041 1.00 0.38 C ATOM 634 O ARG A 652 -9.051 -3.042 2.436 1.00 0.34 O ATOM 635 CB ARG A 652 -9.198 -3.273 5.415 1.00 0.70 C ATOM 636 CG ARG A 652 -8.132 -4.034 6.182 1.00 0.61 C ATOM 637 CD ARG A 652 -7.341 -3.107 7.091 1.00 0.62 C ATOM 638 NE ARG A 652 -6.405 -3.837 7.939 1.00 1.22 N ATOM 639 CZ ARG A 652 -5.898 -3.348 9.067 1.00 1.42 C ATOM 640 NH1 ARG A 652 -6.237 -2.132 9.478 1.00 1.26 N ATOM 641 NH2 ARG A 652 -5.051 -4.072 9.785 1.00 2.28 N ATOM 0 H ARG A 652 -9.447 -5.792 5.535 1.00 0.47 H new ATOM 0 HA ARG A 652 -10.940 -3.673 4.254 1.00 0.52 H new ATOM 0 HB2 ARG A 652 -8.731 -2.429 4.907 1.00 0.70 H new ATOM 0 HB3 ARG A 652 -9.916 -2.861 6.125 1.00 0.70 H new ATOM 0 HG2 ARG A 652 -8.599 -4.819 6.777 1.00 0.61 H new ATOM 0 HG3 ARG A 652 -7.456 -4.524 5.481 1.00 0.61 H new ATOM 0 HD2 ARG A 652 -6.793 -2.386 6.484 1.00 0.62 H new ATOM 0 HD3 ARG A 652 -8.030 -2.539 7.717 1.00 0.62 H new ATOM 0 HE ARG A 652 -6.124 -4.774 7.651 1.00 1.22 H new ATOM 0 HH11 ARG A 652 -6.888 -1.571 8.928 1.00 1.26 H new ATOM 0 HH12 ARG A 652 -5.847 -1.759 10.344 1.00 1.26 H new ATOM 0 HH21 ARG A 652 -4.787 -5.006 9.473 1.00 2.28 H new ATOM 0 HH22 ARG A 652 -4.663 -3.695 10.650 1.00 2.28 H new ATOM 655 N TYR A 653 -8.816 -5.278 2.578 1.00 0.34 N ATOM 656 CA TYR A 653 -8.147 -5.391 1.295 1.00 0.24 C ATOM 657 C TYR A 653 -9.184 -5.274 0.184 1.00 0.19 C ATOM 658 O TYR A 653 -8.863 -4.964 -0.965 1.00 0.20 O ATOM 659 CB TYR A 653 -7.389 -6.723 1.190 1.00 0.22 C ATOM 660 CG TYR A 653 -7.071 -7.149 -0.231 1.00 0.23 C ATOM 661 CD1 TYR A 653 -6.071 -6.512 -0.948 1.00 0.27 C ATOM 662 CD2 TYR A 653 -7.758 -8.189 -0.850 1.00 0.28 C ATOM 663 CE1 TYR A 653 -5.761 -6.891 -2.238 1.00 0.34 C ATOM 664 CE2 TYR A 653 -7.452 -8.577 -2.139 1.00 0.35 C ATOM 665 CZ TYR A 653 -6.524 -7.932 -2.844 1.00 0.37 C ATOM 666 OH TYR A 653 -6.144 -8.309 -4.115 1.00 0.48 O ATOM 0 H TYR A 653 -8.934 -6.161 3.074 1.00 0.34 H new ATOM 0 HA TYR A 653 -7.417 -4.588 1.197 1.00 0.24 H new ATOM 0 HB2 TYR A 653 -6.457 -6.643 1.750 1.00 0.22 H new ATOM 0 HB3 TYR A 653 -7.982 -7.504 1.667 1.00 0.22 H new ATOM 0 HD1 TYR A 653 -5.523 -5.703 -0.488 1.00 0.27 H new ATOM 0 HD2 TYR A 653 -8.543 -8.701 -0.313 1.00 0.28 H new ATOM 0 HE1 TYR A 653 -4.958 -6.410 -2.777 1.00 0.34 H new ATOM 0 HE2 TYR A 653 -7.972 -9.414 -2.581 1.00 0.35 H new ATOM 0 HH TYR A 653 -6.731 -9.027 -4.432 1.00 0.48 H new ATOM 676 N LEU A 654 -10.442 -5.514 0.554 1.00 0.23 N ATOM 677 CA LEU A 654 -11.553 -5.450 -0.385 1.00 0.26 C ATOM 678 C LEU A 654 -12.236 -4.086 -0.331 1.00 0.28 C ATOM 679 O LEU A 654 -13.428 -3.967 -0.616 1.00 0.38 O ATOM 680 CB LEU A 654 -12.576 -6.545 -0.069 1.00 0.34 C ATOM 681 CG LEU A 654 -11.983 -7.880 0.388 1.00 0.39 C ATOM 682 CD1 LEU A 654 -13.088 -8.881 0.685 1.00 0.46 C ATOM 683 CD2 LEU A 654 -11.034 -8.430 -0.663 1.00 0.40 C ATOM 0 H LEU A 654 -10.715 -5.756 1.507 1.00 0.23 H new ATOM 0 HA LEU A 654 -11.154 -5.602 -1.388 1.00 0.26 H new ATOM 0 HB2 LEU A 654 -13.247 -6.179 0.708 1.00 0.34 H new ATOM 0 HB3 LEU A 654 -13.182 -6.720 -0.958 1.00 0.34 H new ATOM 0 HG LEU A 654 -11.419 -7.709 1.305 1.00 0.39 H new ATOM 0 HD11 LEU A 654 -12.647 -9.824 1.008 1.00 0.46 H new ATOM 0 HD12 LEU A 654 -13.730 -8.491 1.475 1.00 0.46 H new ATOM 0 HD13 LEU A 654 -13.680 -9.047 -0.215 1.00 0.46 H new ATOM 0 HD21 LEU A 654 -10.622 -9.379 -0.320 1.00 0.40 H new ATOM 0 HD22 LEU A 654 -11.575 -8.585 -1.596 1.00 0.40 H new ATOM 0 HD23 LEU A 654 -10.223 -7.721 -0.827 1.00 0.40 H new ATOM 695 N LEU A 655 -11.476 -3.061 0.036 1.00 0.24 N ATOM 696 CA LEU A 655 -12.016 -1.710 0.142 1.00 0.27 C ATOM 697 C LEU A 655 -12.196 -1.060 -1.226 1.00 0.23 C ATOM 698 O LEU A 655 -13.308 -0.996 -1.750 1.00 0.27 O ATOM 699 CB LEU A 655 -11.109 -0.842 1.018 1.00 0.30 C ATOM 700 CG LEU A 655 -11.302 -1.016 2.526 1.00 0.39 C ATOM 701 CD1 LEU A 655 -10.237 -0.249 3.294 1.00 0.43 C ATOM 702 CD2 LEU A 655 -12.692 -0.556 2.938 1.00 0.43 C ATOM 0 H LEU A 655 -10.485 -3.139 0.265 1.00 0.24 H new ATOM 0 HA LEU A 655 -13.000 -1.788 0.605 1.00 0.27 H new ATOM 0 HB2 LEU A 655 -10.071 -1.066 0.772 1.00 0.30 H new ATOM 0 HB3 LEU A 655 -11.278 0.204 0.764 1.00 0.30 H new ATOM 0 HG LEU A 655 -11.202 -2.074 2.767 1.00 0.39 H new ATOM 0 HD11 LEU A 655 -10.391 -0.385 4.364 1.00 0.43 H new ATOM 0 HD12 LEU A 655 -9.250 -0.622 3.019 1.00 0.43 H new ATOM 0 HD13 LEU A 655 -10.305 0.811 3.050 1.00 0.43 H new ATOM 0 HD21 LEU A 655 -12.814 -0.686 4.013 1.00 0.43 H new ATOM 0 HD22 LEU A 655 -12.817 0.496 2.683 1.00 0.43 H new ATOM 0 HD23 LEU A 655 -13.442 -1.148 2.413 1.00 0.43 H new ATOM 714 N LEU A 656 -11.098 -0.579 -1.803 1.00 0.17 N ATOM 715 CA LEU A 656 -11.147 0.081 -3.106 1.00 0.16 C ATOM 716 C LEU A 656 -11.423 -0.907 -4.228 1.00 0.18 C ATOM 717 O LEU A 656 -11.533 -2.113 -4.007 1.00 0.31 O ATOM 718 CB LEU A 656 -9.833 0.814 -3.399 1.00 0.16 C ATOM 719 CG LEU A 656 -9.609 2.128 -2.648 1.00 0.19 C ATOM 720 CD1 LEU A 656 -10.812 3.037 -2.802 1.00 0.22 C ATOM 721 CD2 LEU A 656 -9.312 1.870 -1.182 1.00 0.19 C ATOM 0 H LEU A 656 -10.166 -0.633 -1.391 1.00 0.17 H new ATOM 0 HA LEU A 656 -11.965 0.800 -3.063 1.00 0.16 H new ATOM 0 HB2 LEU A 656 -9.007 0.142 -3.167 1.00 0.16 H new ATOM 0 HB3 LEU A 656 -9.786 1.019 -4.469 1.00 0.16 H new ATOM 0 HG LEU A 656 -8.743 2.627 -3.082 1.00 0.19 H new ATOM 0 HD11 LEU A 656 -10.637 3.967 -2.262 1.00 0.22 H new ATOM 0 HD12 LEU A 656 -10.971 3.255 -3.858 1.00 0.22 H new ATOM 0 HD13 LEU A 656 -11.695 2.543 -2.397 1.00 0.22 H new ATOM 0 HD21 LEU A 656 -9.157 2.819 -0.670 1.00 0.19 H new ATOM 0 HD22 LEU A 656 -10.152 1.346 -0.727 1.00 0.19 H new ATOM 0 HD23 LEU A 656 -8.413 1.259 -1.095 1.00 0.19 H new ATOM 733 N ASN A 657 -11.535 -0.370 -5.437 1.00 0.19 N ATOM 734 CA ASN A 657 -11.784 -1.171 -6.625 1.00 0.20 C ATOM 735 C ASN A 657 -10.458 -1.506 -7.306 1.00 0.19 C ATOM 736 O ASN A 657 -9.445 -0.872 -7.023 1.00 0.18 O ATOM 737 CB ASN A 657 -12.692 -0.398 -7.586 1.00 0.25 C ATOM 738 CG ASN A 657 -13.920 0.157 -6.893 1.00 0.67 C ATOM 739 OD1 ASN A 657 -14.962 -0.496 -6.831 1.00 1.76 O ATOM 740 ND2 ASN A 657 -13.803 1.371 -6.368 1.00 0.48 N ATOM 0 H ASN A 657 -11.456 0.630 -5.619 1.00 0.19 H new ATOM 0 HA ASN A 657 -12.279 -2.099 -6.340 1.00 0.20 H new ATOM 0 HB2 ASN A 657 -12.129 0.421 -8.035 1.00 0.25 H new ATOM 0 HB3 ASN A 657 -13.002 -1.055 -8.398 1.00 0.25 H new ATOM 0 HD21 ASN A 657 -14.596 1.798 -5.890 1.00 0.48 H new ATOM 0 HD22 ASN A 657 -12.920 1.876 -6.443 1.00 0.48 H new ATOM 747 N PRO A 658 -10.437 -2.495 -8.221 1.00 0.23 N ATOM 748 CA PRO A 658 -9.213 -2.895 -8.932 1.00 0.27 C ATOM 749 C PRO A 658 -8.503 -1.718 -9.597 1.00 0.26 C ATOM 750 O PRO A 658 -7.403 -1.867 -10.128 1.00 0.30 O ATOM 751 CB PRO A 658 -9.719 -3.879 -9.998 1.00 0.31 C ATOM 752 CG PRO A 658 -11.191 -3.650 -10.055 1.00 0.48 C ATOM 753 CD PRO A 658 -11.587 -3.298 -8.657 1.00 0.27 C ATOM 0 HA PRO A 658 -8.477 -3.320 -8.249 1.00 0.27 H new ATOM 0 HB2 PRO A 658 -9.251 -3.691 -10.964 1.00 0.31 H new ATOM 0 HB3 PRO A 658 -9.489 -4.909 -9.727 1.00 0.31 H new ATOM 0 HG2 PRO A 658 -11.438 -2.846 -10.749 1.00 0.48 H new ATOM 0 HG3 PRO A 658 -11.715 -4.541 -10.400 1.00 0.48 H new ATOM 0 HD2 PRO A 658 -12.518 -2.733 -8.624 1.00 0.27 H new ATOM 0 HD3 PRO A 658 -11.729 -4.182 -8.036 1.00 0.27 H new ATOM 761 N LYS A 659 -9.138 -0.550 -9.564 1.00 0.24 N ATOM 762 CA LYS A 659 -8.567 0.650 -10.160 1.00 0.26 C ATOM 763 C LYS A 659 -7.938 1.523 -9.082 1.00 0.24 C ATOM 764 O LYS A 659 -6.740 1.818 -9.121 1.00 0.25 O ATOM 765 CB LYS A 659 -9.647 1.436 -10.908 1.00 0.29 C ATOM 766 CG LYS A 659 -10.442 0.596 -11.896 1.00 1.19 C ATOM 767 CD LYS A 659 -9.555 0.022 -12.990 1.00 1.90 C ATOM 768 CE LYS A 659 -10.341 -0.886 -13.923 1.00 2.45 C ATOM 769 NZ LYS A 659 -11.442 -0.156 -14.610 1.00 2.98 N ATOM 0 H LYS A 659 -10.050 -0.411 -9.129 1.00 0.24 H new ATOM 0 HA LYS A 659 -7.794 0.354 -10.869 1.00 0.26 H new ATOM 0 HB2 LYS A 659 -10.333 1.874 -10.183 1.00 0.29 H new ATOM 0 HB3 LYS A 659 -9.178 2.262 -11.442 1.00 0.29 H new ATOM 0 HG2 LYS A 659 -10.938 -0.217 -11.366 1.00 1.19 H new ATOM 0 HG3 LYS A 659 -11.225 1.207 -12.346 1.00 1.19 H new ATOM 0 HD2 LYS A 659 -9.108 0.835 -13.562 1.00 1.90 H new ATOM 0 HD3 LYS A 659 -8.736 -0.538 -12.540 1.00 1.90 H new ATOM 0 HE2 LYS A 659 -9.668 -1.312 -14.667 1.00 2.45 H new ATOM 0 HE3 LYS A 659 -10.756 -1.718 -13.355 1.00 2.45 H new ATOM 0 HZ1 LYS A 659 -11.844 -0.757 -15.357 1.00 2.98 H new ATOM 0 HZ2 LYS A 659 -12.183 0.082 -13.921 1.00 2.98 H new ATOM 0 HZ3 LYS A 659 -11.068 0.718 -15.033 1.00 2.98 H new ATOM 783 N GLU A 660 -8.755 1.928 -8.116 1.00 0.23 N ATOM 784 CA GLU A 660 -8.286 2.758 -7.018 1.00 0.21 C ATOM 785 C GLU A 660 -7.193 2.041 -6.235 1.00 0.21 C ATOM 786 O GLU A 660 -6.373 2.672 -5.575 1.00 0.21 O ATOM 787 CB GLU A 660 -9.447 3.121 -6.091 1.00 0.23 C ATOM 788 CG GLU A 660 -10.527 3.953 -6.763 1.00 0.26 C ATOM 789 CD GLU A 660 -10.004 5.279 -7.282 1.00 1.11 C ATOM 790 OE1 GLU A 660 -10.018 6.263 -6.513 1.00 1.61 O ATOM 791 OE2 GLU A 660 -9.582 5.333 -8.455 1.00 1.47 O ATOM 0 H GLU A 660 -9.747 1.693 -8.073 1.00 0.23 H new ATOM 0 HA GLU A 660 -7.870 3.676 -7.434 1.00 0.21 H new ATOM 0 HB2 GLU A 660 -9.894 2.204 -5.706 1.00 0.23 H new ATOM 0 HB3 GLU A 660 -9.058 3.670 -5.234 1.00 0.23 H new ATOM 0 HG2 GLU A 660 -10.955 3.387 -7.590 1.00 0.26 H new ATOM 0 HG3 GLU A 660 -11.333 4.138 -6.053 1.00 0.26 H new ATOM 798 N ARG A 661 -7.189 0.714 -6.311 1.00 0.23 N ATOM 799 CA ARG A 661 -6.186 -0.083 -5.614 1.00 0.25 C ATOM 800 C ARG A 661 -4.881 -0.113 -6.399 1.00 0.23 C ATOM 801 O ARG A 661 -3.797 -0.179 -5.820 1.00 0.28 O ATOM 802 CB ARG A 661 -6.697 -1.506 -5.389 1.00 0.31 C ATOM 803 CG ARG A 661 -7.950 -1.557 -4.536 1.00 0.89 C ATOM 804 CD ARG A 661 -8.240 -2.953 -4.022 1.00 0.68 C ATOM 805 NE ARG A 661 -8.147 -3.964 -5.071 1.00 1.40 N ATOM 806 CZ ARG A 661 -8.760 -5.144 -5.015 1.00 1.87 C ATOM 807 NH1 ARG A 661 -9.508 -5.458 -3.965 1.00 2.10 N ATOM 808 NH2 ARG A 661 -8.627 -6.010 -6.010 1.00 2.77 N ATOM 0 H ARG A 661 -7.866 0.170 -6.846 1.00 0.23 H new ATOM 0 HA ARG A 661 -5.997 0.380 -4.645 1.00 0.25 H new ATOM 0 HB2 ARG A 661 -6.902 -1.970 -6.354 1.00 0.31 H new ATOM 0 HB3 ARG A 661 -5.915 -2.096 -4.912 1.00 0.31 H new ATOM 0 HG2 ARG A 661 -7.840 -0.877 -3.691 1.00 0.89 H new ATOM 0 HG3 ARG A 661 -8.799 -1.204 -5.121 1.00 0.89 H new ATOM 0 HD2 ARG A 661 -7.539 -3.196 -3.224 1.00 0.68 H new ATOM 0 HD3 ARG A 661 -9.239 -2.976 -3.586 1.00 0.68 H new ATOM 0 HE ARG A 661 -7.580 -3.754 -5.893 1.00 1.40 H new ATOM 0 HH11 ARG A 661 -9.614 -4.794 -3.198 1.00 2.10 H new ATOM 0 HH12 ARG A 661 -9.977 -6.363 -3.925 1.00 2.10 H new ATOM 0 HH21 ARG A 661 -8.054 -5.772 -6.820 1.00 2.77 H new ATOM 0 HH22 ARG A 661 -9.097 -6.914 -5.966 1.00 2.77 H new ATOM 822 N LYS A 662 -4.995 -0.063 -7.721 1.00 0.21 N ATOM 823 CA LYS A 662 -3.826 -0.081 -8.591 1.00 0.25 C ATOM 824 C LYS A 662 -3.019 1.208 -8.455 1.00 0.24 C ATOM 825 O LYS A 662 -1.795 1.201 -8.591 1.00 0.31 O ATOM 826 CB LYS A 662 -4.245 -0.284 -10.048 1.00 0.28 C ATOM 827 CG LYS A 662 -3.824 -1.627 -10.629 1.00 0.74 C ATOM 828 CD LYS A 662 -2.376 -1.613 -11.101 1.00 1.40 C ATOM 829 CE LYS A 662 -1.400 -1.779 -9.945 1.00 1.78 C ATOM 830 NZ LYS A 662 -1.626 -3.052 -9.208 1.00 2.56 N ATOM 0 H LYS A 662 -5.886 -0.010 -8.214 1.00 0.21 H new ATOM 0 HA LYS A 662 -3.195 -0.915 -8.284 1.00 0.25 H new ATOM 0 HB2 LYS A 662 -5.329 -0.191 -10.121 1.00 0.28 H new ATOM 0 HB3 LYS A 662 -3.816 0.514 -10.654 1.00 0.28 H new ATOM 0 HG2 LYS A 662 -3.953 -2.405 -9.876 1.00 0.74 H new ATOM 0 HG3 LYS A 662 -4.476 -1.881 -11.465 1.00 0.74 H new ATOM 0 HD2 LYS A 662 -2.222 -2.414 -11.824 1.00 1.40 H new ATOM 0 HD3 LYS A 662 -2.171 -0.675 -11.617 1.00 1.40 H new ATOM 0 HE2 LYS A 662 -0.379 -1.756 -10.326 1.00 1.78 H new ATOM 0 HE3 LYS A 662 -1.503 -0.939 -9.259 1.00 1.78 H new ATOM 0 HZ1 LYS A 662 -0.755 -3.324 -8.710 1.00 2.56 H new ATOM 0 HZ2 LYS A 662 -2.393 -2.922 -8.518 1.00 2.56 H new ATOM 0 HZ3 LYS A 662 -1.889 -3.801 -9.881 1.00 2.56 H new ATOM 844 N GLN A 663 -3.709 2.311 -8.184 1.00 0.21 N ATOM 845 CA GLN A 663 -3.053 3.602 -8.032 1.00 0.23 C ATOM 846 C GLN A 663 -2.518 3.762 -6.616 1.00 0.16 C ATOM 847 O GLN A 663 -1.468 4.363 -6.413 1.00 0.21 O ATOM 848 CB GLN A 663 -4.027 4.734 -8.365 1.00 0.33 C ATOM 849 CG GLN A 663 -5.381 4.577 -7.697 1.00 0.62 C ATOM 850 CD GLN A 663 -5.695 5.704 -6.736 1.00 0.57 C ATOM 851 OE1 GLN A 663 -4.794 6.351 -6.201 1.00 1.12 O ATOM 852 NE2 GLN A 663 -6.981 5.932 -6.496 1.00 0.48 N ATOM 0 H GLN A 663 -4.722 2.335 -8.065 1.00 0.21 H new ATOM 0 HA GLN A 663 -2.214 3.650 -8.726 1.00 0.23 H new ATOM 0 HB2 GLN A 663 -3.587 5.684 -8.060 1.00 0.33 H new ATOM 0 HB3 GLN A 663 -4.166 4.779 -9.445 1.00 0.33 H new ATOM 0 HG2 GLN A 663 -6.156 4.532 -8.462 1.00 0.62 H new ATOM 0 HG3 GLN A 663 -5.408 3.629 -7.160 1.00 0.62 H new ATOM 0 HE21 GLN A 663 -7.694 5.371 -6.962 1.00 0.48 H new ATOM 0 HE22 GLN A 663 -7.256 6.668 -5.846 1.00 0.48 H new ATOM 861 N VAL A 664 -3.242 3.216 -5.642 1.00 0.15 N ATOM 862 CA VAL A 664 -2.820 3.291 -4.247 1.00 0.13 C ATOM 863 C VAL A 664 -1.553 2.466 -4.039 1.00 0.11 C ATOM 864 O VAL A 664 -0.731 2.770 -3.172 1.00 0.16 O ATOM 865 CB VAL A 664 -3.937 2.803 -3.291 1.00 0.19 C ATOM 866 CG1 VAL A 664 -3.407 2.575 -1.883 1.00 0.35 C ATOM 867 CG2 VAL A 664 -5.078 3.804 -3.260 1.00 0.16 C ATOM 0 H VAL A 664 -4.120 2.719 -5.793 1.00 0.15 H new ATOM 0 HA VAL A 664 -2.613 4.335 -4.014 1.00 0.13 H new ATOM 0 HB VAL A 664 -4.304 1.850 -3.671 1.00 0.19 H new ATOM 0 HG11 VAL A 664 -4.218 2.233 -1.240 1.00 0.35 H new ATOM 0 HG12 VAL A 664 -2.621 1.820 -1.908 1.00 0.35 H new ATOM 0 HG13 VAL A 664 -3.002 3.508 -1.491 1.00 0.35 H new ATOM 0 HG21 VAL A 664 -5.856 3.448 -2.584 1.00 0.16 H new ATOM 0 HG22 VAL A 664 -4.707 4.768 -2.911 1.00 0.16 H new ATOM 0 HG23 VAL A 664 -5.491 3.916 -4.262 1.00 0.16 H new ATOM 877 N PHE A 665 -1.397 1.430 -4.858 1.00 0.17 N ATOM 878 CA PHE A 665 -0.231 0.558 -4.781 1.00 0.19 C ATOM 879 C PHE A 665 0.974 1.209 -5.446 1.00 0.17 C ATOM 880 O PHE A 665 2.055 1.263 -4.866 1.00 0.20 O ATOM 881 CB PHE A 665 -0.528 -0.787 -5.446 1.00 0.26 C ATOM 882 CG PHE A 665 0.657 -1.714 -5.494 1.00 0.34 C ATOM 883 CD1 PHE A 665 1.223 -2.200 -4.326 1.00 0.44 C ATOM 884 CD2 PHE A 665 1.203 -2.097 -6.709 1.00 0.48 C ATOM 885 CE1 PHE A 665 2.311 -3.053 -4.371 1.00 0.61 C ATOM 886 CE2 PHE A 665 2.290 -2.947 -6.759 1.00 0.65 C ATOM 887 CZ PHE A 665 2.845 -3.426 -5.589 1.00 0.71 C ATOM 0 H PHE A 665 -2.066 1.174 -5.584 1.00 0.17 H new ATOM 0 HA PHE A 665 -0.001 0.391 -3.729 1.00 0.19 H new ATOM 0 HB2 PHE A 665 -1.339 -1.277 -4.908 1.00 0.26 H new ATOM 0 HB3 PHE A 665 -0.881 -0.610 -6.462 1.00 0.26 H new ATOM 0 HD1 PHE A 665 0.810 -1.910 -3.371 1.00 0.44 H new ATOM 0 HD2 PHE A 665 0.773 -1.726 -7.628 1.00 0.48 H new ATOM 0 HE1 PHE A 665 2.743 -3.427 -3.454 1.00 0.61 H new ATOM 0 HE2 PHE A 665 2.706 -3.237 -7.713 1.00 0.65 H new ATOM 0 HZ PHE A 665 3.695 -4.091 -5.626 1.00 0.71 H new ATOM 897 N ASP A 666 0.781 1.702 -6.665 1.00 0.19 N ATOM 898 CA ASP A 666 1.858 2.349 -7.405 1.00 0.19 C ATOM 899 C ASP A 666 2.293 3.632 -6.708 1.00 0.18 C ATOM 900 O ASP A 666 3.473 3.982 -6.700 1.00 0.29 O ATOM 901 CB ASP A 666 1.408 2.653 -8.835 1.00 0.22 C ATOM 902 CG ASP A 666 1.435 1.423 -9.722 1.00 0.91 C ATOM 903 OD1 ASP A 666 0.575 0.537 -9.535 1.00 1.85 O ATOM 904 OD2 ASP A 666 2.318 1.345 -10.601 1.00 0.98 O ATOM 0 H ASP A 666 -0.110 1.666 -7.161 1.00 0.19 H new ATOM 0 HA ASP A 666 2.709 1.669 -7.439 1.00 0.19 H new ATOM 0 HB2 ASP A 666 0.398 3.062 -8.816 1.00 0.22 H new ATOM 0 HB3 ASP A 666 2.055 3.420 -9.262 1.00 0.22 H new ATOM 909 N GLN A 667 1.326 4.317 -6.111 1.00 0.16 N ATOM 910 CA GLN A 667 1.586 5.562 -5.405 1.00 0.14 C ATOM 911 C GLN A 667 2.292 5.298 -4.085 1.00 0.13 C ATOM 912 O GLN A 667 3.098 6.109 -3.632 1.00 0.15 O ATOM 913 CB GLN A 667 0.276 6.312 -5.165 1.00 0.15 C ATOM 914 CG GLN A 667 -0.099 7.250 -6.297 1.00 0.20 C ATOM 915 CD GLN A 667 0.737 8.515 -6.311 1.00 0.29 C ATOM 916 OE1 GLN A 667 0.386 9.512 -5.681 1.00 1.05 O ATOM 917 NE2 GLN A 667 1.850 8.482 -7.036 1.00 1.16 N ATOM 0 H GLN A 667 0.348 4.027 -6.103 1.00 0.16 H new ATOM 0 HA GLN A 667 2.239 6.178 -6.023 1.00 0.14 H new ATOM 0 HB2 GLN A 667 -0.527 5.589 -5.022 1.00 0.15 H new ATOM 0 HB3 GLN A 667 0.358 6.884 -4.241 1.00 0.15 H new ATOM 0 HG2 GLN A 667 0.020 6.731 -7.248 1.00 0.20 H new ATOM 0 HG3 GLN A 667 -1.152 7.517 -6.209 1.00 0.20 H new ATOM 0 HE21 GLN A 667 2.103 7.634 -7.543 1.00 1.16 H new ATOM 0 HE22 GLN A 667 2.451 9.305 -7.086 1.00 1.16 H new ATOM 926 N TYR A 668 1.994 4.155 -3.472 1.00 0.13 N ATOM 927 CA TYR A 668 2.605 3.790 -2.209 1.00 0.14 C ATOM 928 C TYR A 668 4.032 3.328 -2.439 1.00 0.14 C ATOM 929 O TYR A 668 4.971 3.871 -1.866 1.00 0.17 O ATOM 930 CB TYR A 668 1.801 2.676 -1.540 1.00 0.17 C ATOM 931 CG TYR A 668 2.505 2.036 -0.369 1.00 0.20 C ATOM 932 CD1 TYR A 668 2.441 2.596 0.899 1.00 0.35 C ATOM 933 CD2 TYR A 668 3.239 0.871 -0.537 1.00 0.27 C ATOM 934 CE1 TYR A 668 3.087 2.010 1.968 1.00 0.39 C ATOM 935 CE2 TYR A 668 3.889 0.279 0.525 1.00 0.30 C ATOM 936 CZ TYR A 668 3.811 0.852 1.777 1.00 0.30 C ATOM 937 OH TYR A 668 4.458 0.266 2.841 1.00 0.36 O ATOM 0 H TYR A 668 1.332 3.469 -3.835 1.00 0.13 H new ATOM 0 HA TYR A 668 2.613 4.663 -1.556 1.00 0.14 H new ATOM 0 HB2 TYR A 668 0.848 3.082 -1.201 1.00 0.17 H new ATOM 0 HB3 TYR A 668 1.576 1.908 -2.280 1.00 0.17 H new ATOM 0 HD1 TYR A 668 1.877 3.504 1.051 1.00 0.35 H new ATOM 0 HD2 TYR A 668 3.302 0.420 -1.516 1.00 0.27 H new ATOM 0 HE1 TYR A 668 3.026 2.456 2.950 1.00 0.39 H new ATOM 0 HE2 TYR A 668 4.456 -0.628 0.377 1.00 0.30 H new ATOM 0 HH TYR A 668 3.810 -0.227 3.386 1.00 0.36 H new ATOM 947 N VAL A 669 4.180 2.324 -3.292 1.00 0.14 N ATOM 948 CA VAL A 669 5.485 1.774 -3.604 1.00 0.16 C ATOM 949 C VAL A 669 6.422 2.845 -4.147 1.00 0.16 C ATOM 950 O VAL A 669 7.640 2.735 -4.023 1.00 0.21 O ATOM 951 CB VAL A 669 5.382 0.631 -4.630 1.00 0.18 C ATOM 952 CG1 VAL A 669 4.483 -0.478 -4.106 1.00 0.22 C ATOM 953 CG2 VAL A 669 4.879 1.151 -5.968 1.00 0.18 C ATOM 0 H VAL A 669 3.406 1.874 -3.781 1.00 0.14 H new ATOM 0 HA VAL A 669 5.891 1.382 -2.672 1.00 0.16 H new ATOM 0 HB VAL A 669 6.379 0.217 -4.783 1.00 0.18 H new ATOM 0 HG11 VAL A 669 4.422 -1.277 -4.845 1.00 0.22 H new ATOM 0 HG12 VAL A 669 4.896 -0.873 -3.178 1.00 0.22 H new ATOM 0 HG13 VAL A 669 3.486 -0.080 -3.919 1.00 0.22 H new ATOM 0 HG21 VAL A 669 4.814 0.326 -6.678 1.00 0.18 H new ATOM 0 HG22 VAL A 669 3.893 1.596 -5.838 1.00 0.18 H new ATOM 0 HG23 VAL A 669 5.569 1.904 -6.349 1.00 0.18 H new ATOM 963 N LYS A 670 5.848 3.881 -4.750 1.00 0.15 N ATOM 964 CA LYS A 670 6.643 4.965 -5.313 1.00 0.17 C ATOM 965 C LYS A 670 7.205 5.870 -4.220 1.00 0.18 C ATOM 966 O LYS A 670 8.412 5.890 -3.980 1.00 0.23 O ATOM 967 CB LYS A 670 5.808 5.793 -6.288 1.00 0.20 C ATOM 968 CG LYS A 670 6.561 6.965 -6.884 1.00 0.73 C ATOM 969 CD LYS A 670 5.645 7.847 -7.714 1.00 1.01 C ATOM 970 CE LYS A 670 5.242 7.172 -9.017 1.00 1.79 C ATOM 971 NZ LYS A 670 6.420 6.869 -9.874 1.00 2.41 N ATOM 0 H LYS A 670 4.840 3.992 -4.861 1.00 0.15 H new ATOM 0 HA LYS A 670 7.478 4.514 -5.849 1.00 0.17 H new ATOM 0 HB2 LYS A 670 5.459 5.148 -7.094 1.00 0.20 H new ATOM 0 HB3 LYS A 670 4.923 6.165 -5.771 1.00 0.20 H new ATOM 0 HG2 LYS A 670 7.011 7.555 -6.085 1.00 0.73 H new ATOM 0 HG3 LYS A 670 7.377 6.597 -7.507 1.00 0.73 H new ATOM 0 HD2 LYS A 670 4.752 8.088 -7.138 1.00 1.01 H new ATOM 0 HD3 LYS A 670 6.147 8.789 -7.933 1.00 1.01 H new ATOM 0 HE2 LYS A 670 4.707 6.248 -8.797 1.00 1.79 H new ATOM 0 HE3 LYS A 670 4.553 7.817 -9.562 1.00 1.79 H new ATOM 0 HZ1 LYS A 670 6.107 6.717 -10.854 1.00 2.41 H new ATOM 0 HZ2 LYS A 670 7.086 7.667 -9.843 1.00 2.41 H new ATOM 0 HZ3 LYS A 670 6.892 6.011 -9.524 1.00 2.41 H new ATOM 985 N THR A 671 6.323 6.619 -3.564 1.00 0.17 N ATOM 986 CA THR A 671 6.738 7.541 -2.508 1.00 0.21 C ATOM 987 C THR A 671 7.461 6.819 -1.374 1.00 0.23 C ATOM 988 O THR A 671 8.396 7.359 -0.778 1.00 0.31 O ATOM 989 CB THR A 671 5.535 8.313 -1.930 1.00 0.24 C ATOM 990 OG1 THR A 671 5.980 9.231 -0.925 1.00 0.31 O ATOM 991 CG2 THR A 671 4.511 7.358 -1.332 1.00 0.23 C ATOM 0 H THR A 671 5.319 6.607 -3.743 1.00 0.17 H new ATOM 0 HA THR A 671 7.429 8.246 -2.971 1.00 0.21 H new ATOM 0 HB THR A 671 5.062 8.863 -2.743 1.00 0.24 H new ATOM 0 HG1 THR A 671 5.211 9.719 -0.564 1.00 0.31 H new ATOM 0 HG21 THR A 671 3.673 7.928 -0.931 1.00 0.23 H new ATOM 0 HG22 THR A 671 4.152 6.679 -2.105 1.00 0.23 H new ATOM 0 HG23 THR A 671 4.975 6.783 -0.531 1.00 0.23 H new ATOM 999 N ARG A 672 7.034 5.595 -1.084 1.00 0.25 N ATOM 1000 CA ARG A 672 7.640 4.813 -0.013 1.00 0.31 C ATOM 1001 C ARG A 672 9.053 4.376 -0.382 1.00 0.32 C ATOM 1002 O ARG A 672 9.965 4.461 0.439 1.00 0.43 O ATOM 1003 CB ARG A 672 6.784 3.588 0.312 1.00 0.33 C ATOM 1004 CG ARG A 672 7.240 2.835 1.551 1.00 0.41 C ATOM 1005 CD ARG A 672 7.081 3.677 2.807 1.00 0.65 C ATOM 1006 NE ARG A 672 5.714 4.168 2.967 1.00 1.58 N ATOM 1007 CZ ARG A 672 5.404 5.298 3.595 1.00 2.28 C ATOM 1008 NH1 ARG A 672 6.359 6.053 4.122 1.00 2.40 N ATOM 1009 NH2 ARG A 672 4.136 5.673 3.696 1.00 3.34 N ATOM 0 H ARG A 672 6.273 5.124 -1.574 1.00 0.25 H new ATOM 0 HA ARG A 672 7.696 5.450 0.870 1.00 0.31 H new ATOM 0 HB2 ARG A 672 5.750 3.905 0.450 1.00 0.33 H new ATOM 0 HB3 ARG A 672 6.798 2.909 -0.541 1.00 0.33 H new ATOM 0 HG2 ARG A 672 6.662 1.916 1.652 1.00 0.41 H new ATOM 0 HG3 ARG A 672 8.284 2.544 1.437 1.00 0.41 H new ATOM 0 HD2 ARG A 672 7.358 3.084 3.679 1.00 0.65 H new ATOM 0 HD3 ARG A 672 7.768 4.523 2.766 1.00 0.65 H new ATOM 0 HE ARG A 672 4.954 3.612 2.574 1.00 1.58 H new ATOM 0 HH11 ARG A 672 7.335 5.767 4.046 1.00 2.40 H new ATOM 0 HH12 ARG A 672 6.117 6.919 4.603 1.00 2.40 H new ATOM 0 HH21 ARG A 672 3.399 5.095 3.292 1.00 3.34 H new ATOM 0 HH22 ARG A 672 3.897 6.540 4.178 1.00 3.34 H new ATOM 1023 N ALA A 673 9.237 3.912 -1.616 1.00 0.28 N ATOM 1024 CA ALA A 673 10.553 3.468 -2.061 1.00 0.33 C ATOM 1025 C ALA A 673 11.554 4.610 -1.986 1.00 0.40 C ATOM 1026 O ALA A 673 12.714 4.409 -1.635 1.00 0.56 O ATOM 1027 CB ALA A 673 10.489 2.915 -3.476 1.00 0.35 C ATOM 0 H ALA A 673 8.500 3.835 -2.317 1.00 0.28 H new ATOM 0 HA ALA A 673 10.883 2.670 -1.396 1.00 0.33 H new ATOM 0 HB1 ALA A 673 11.483 2.591 -3.785 1.00 0.35 H new ATOM 0 HB2 ALA A 673 9.805 2.067 -3.505 1.00 0.35 H new ATOM 0 HB3 ALA A 673 10.133 3.691 -4.154 1.00 0.35 H new ATOM 1033 N GLU A 674 11.096 5.812 -2.314 1.00 0.35 N ATOM 1034 CA GLU A 674 11.953 6.989 -2.277 1.00 0.43 C ATOM 1035 C GLU A 674 12.474 7.228 -0.863 1.00 0.48 C ATOM 1036 O GLU A 674 13.669 7.435 -0.659 1.00 0.60 O ATOM 1037 CB GLU A 674 11.188 8.219 -2.768 1.00 0.47 C ATOM 1038 CG GLU A 674 10.791 8.145 -4.234 1.00 0.58 C ATOM 1039 CD GLU A 674 11.990 8.140 -5.163 1.00 0.71 C ATOM 1040 OE1 GLU A 674 12.441 9.236 -5.556 1.00 0.83 O ATOM 1041 OE2 GLU A 674 12.478 7.039 -5.496 1.00 0.77 O ATOM 0 H GLU A 674 10.137 5.997 -2.608 1.00 0.35 H new ATOM 0 HA GLU A 674 12.803 6.815 -2.937 1.00 0.43 H new ATOM 0 HB2 GLU A 674 10.290 8.343 -2.163 1.00 0.47 H new ATOM 0 HB3 GLU A 674 11.803 9.105 -2.611 1.00 0.47 H new ATOM 0 HG2 GLU A 674 10.202 7.243 -4.402 1.00 0.58 H new ATOM 0 HG3 GLU A 674 10.151 8.994 -4.477 1.00 0.58 H new