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 -159:sc= -4.01! (180deg=-4.12!) USER MOD Set 1.2: A 663 GLN :FLIP amide:sc= -1.17 F(o=-8.8,f=-5.2) USER MOD Set 2.1: A 635 SER OG : rot 39:sc= -0.448 USER MOD Set 2.2: A 638 SER OG : rot -67:sc= -1.72! USER MOD Single : A 623 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 624 GLN : amide:sc= 0.264 X(o=0.26,f=0) USER MOD Single : A 626 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 628 MET CE :methyl -163:sc= -0.66 (180deg=-1.11) USER MOD Single : A 639 THR OG1 : rot 180:sc= -0.516 USER MOD Single : A 642 LYS NZ :NH3+ -165:sc=-0.00923 (180deg=-0.191) USER MOD Single : A 645 HIS : no HD1:sc= -3.15 X(o=-3.1,f=-3.1!) USER MOD Single : A 646 LYS NZ :NH3+ 141:sc= 0.471 (180deg=0.138) USER MOD Single : A 653 TYR OH : rot 180:sc= -3.21! USER MOD Single : A 657 ASN : amide:sc= -0.224 X(o=-0.22,f=-0.012) USER MOD Single : A 659 LYS NZ :NH3+ 168:sc= -0.0145 (180deg=-0.168) USER MOD Single : A 662 LYS NZ :NH3+ 150:sc=-0.00215 (180deg=-0.126) USER MOD Single : A 667 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.029) USER MOD Single : A 668 TYR OH : rot 180:sc= -0.0658 USER MOD Single : A 670 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 671 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 55 N LEU A 618 -15.067 8.525 0.080 1.00 0.47 N ATOM 56 CA LEU A 618 -14.183 7.675 -0.710 1.00 0.34 C ATOM 57 C LEU A 618 -12.733 7.845 -0.273 1.00 0.28 C ATOM 58 O LEU A 618 -11.973 6.877 -0.216 1.00 0.27 O ATOM 59 CB LEU A 618 -14.320 8.001 -2.199 1.00 0.37 C ATOM 60 CG LEU A 618 -13.452 7.152 -3.130 1.00 0.40 C ATOM 61 CD1 LEU A 618 -13.924 5.706 -3.132 1.00 0.47 C ATOM 62 CD2 LEU A 618 -13.466 7.722 -4.539 1.00 0.53 C ATOM 0 HA LEU A 618 -14.476 6.638 -0.545 1.00 0.34 H new ATOM 0 HB2 LEU A 618 -15.364 7.878 -2.488 1.00 0.37 H new ATOM 0 HB3 LEU A 618 -14.069 9.051 -2.350 1.00 0.37 H new ATOM 0 HG LEU A 618 -12.427 7.176 -2.760 1.00 0.40 H new ATOM 0 HD11 LEU A 618 -13.294 5.119 -3.800 1.00 0.47 H new ATOM 0 HD12 LEU A 618 -13.859 5.301 -2.122 1.00 0.47 H new ATOM 0 HD13 LEU A 618 -14.958 5.661 -3.475 1.00 0.47 H new ATOM 0 HD21 LEU A 618 -12.843 7.105 -5.187 1.00 0.53 H new ATOM 0 HD22 LEU A 618 -14.488 7.730 -4.918 1.00 0.53 H new ATOM 0 HD23 LEU A 618 -13.077 8.740 -4.524 1.00 0.53 H new ATOM 74 N GLU A 619 -12.355 9.083 0.033 1.00 0.30 N ATOM 75 CA GLU A 619 -10.995 9.382 0.468 1.00 0.29 C ATOM 76 C GLU A 619 -10.629 8.563 1.700 1.00 0.25 C ATOM 77 O GLU A 619 -9.523 8.028 1.798 1.00 0.24 O ATOM 78 CB GLU A 619 -10.847 10.876 0.767 1.00 0.37 C ATOM 79 CG GLU A 619 -11.867 11.405 1.762 1.00 1.10 C ATOM 80 CD GLU A 619 -11.733 12.897 1.996 1.00 1.93 C ATOM 81 OE1 GLU A 619 -10.923 13.292 2.862 1.00 2.45 O ATOM 82 OE2 GLU A 619 -12.438 13.670 1.314 1.00 2.55 O ATOM 0 H GLU A 619 -12.971 9.895 -0.012 1.00 0.30 H new ATOM 0 HA GLU A 619 -10.314 9.115 -0.340 1.00 0.29 H new ATOM 0 HB2 GLU A 619 -9.845 11.062 1.154 1.00 0.37 H new ATOM 0 HB3 GLU A 619 -10.938 11.435 -0.165 1.00 0.37 H new ATOM 0 HG2 GLU A 619 -12.871 11.187 1.398 1.00 1.10 H new ATOM 0 HG3 GLU A 619 -11.750 10.880 2.710 1.00 1.10 H new ATOM 89 N ALA A 620 -11.565 8.466 2.640 1.00 0.26 N ATOM 90 CA ALA A 620 -11.341 7.707 3.860 1.00 0.26 C ATOM 91 C ALA A 620 -11.001 6.261 3.533 1.00 0.22 C ATOM 92 O ALA A 620 -10.158 5.651 4.186 1.00 0.25 O ATOM 93 CB ALA A 620 -12.564 7.774 4.761 1.00 0.30 C ATOM 0 H ALA A 620 -12.484 8.904 2.578 1.00 0.26 H new ATOM 0 HA ALA A 620 -10.497 8.149 4.390 1.00 0.26 H new ATOM 0 HB1 ALA A 620 -12.379 7.201 5.669 1.00 0.30 H new ATOM 0 HB2 ALA A 620 -12.767 8.813 5.023 1.00 0.30 H new ATOM 0 HB3 ALA A 620 -13.425 7.357 4.238 1.00 0.30 H new ATOM 99 N ARG A 621 -11.656 5.725 2.508 1.00 0.21 N ATOM 100 CA ARG A 621 -11.418 4.353 2.088 1.00 0.21 C ATOM 101 C ARG A 621 -9.985 4.211 1.603 1.00 0.19 C ATOM 102 O ARG A 621 -9.262 3.299 2.008 1.00 0.20 O ATOM 103 CB ARG A 621 -12.384 3.963 0.971 1.00 0.24 C ATOM 104 CG ARG A 621 -12.560 2.468 0.816 1.00 0.31 C ATOM 105 CD ARG A 621 -13.269 2.120 -0.484 1.00 0.25 C ATOM 106 NE ARG A 621 -14.257 3.127 -0.858 1.00 0.33 N ATOM 107 CZ ARG A 621 -15.419 2.841 -1.438 1.00 0.39 C ATOM 108 NH1 ARG A 621 -15.735 1.582 -1.710 1.00 0.52 N ATOM 109 NH2 ARG A 621 -16.263 3.816 -1.747 1.00 0.58 N ATOM 0 H ARG A 621 -12.355 6.221 1.955 1.00 0.21 H new ATOM 0 HA ARG A 621 -11.582 3.690 2.937 1.00 0.21 H new ATOM 0 HB2 ARG A 621 -13.356 4.416 1.168 1.00 0.24 H new ATOM 0 HB3 ARG A 621 -12.024 4.377 0.029 1.00 0.24 H new ATOM 0 HG2 ARG A 621 -11.585 1.982 0.841 1.00 0.31 H new ATOM 0 HG3 ARG A 621 -13.132 2.079 1.659 1.00 0.31 H new ATOM 0 HD2 ARG A 621 -12.533 2.021 -1.282 1.00 0.25 H new ATOM 0 HD3 ARG A 621 -13.760 1.152 -0.381 1.00 0.25 H new ATOM 0 HE ARG A 621 -14.044 4.105 -0.664 1.00 0.33 H new ATOM 0 HH11 ARG A 621 -15.086 0.831 -1.474 1.00 0.52 H new ATOM 0 HH12 ARG A 621 -16.627 1.365 -2.155 1.00 0.52 H new ATOM 0 HH21 ARG A 621 -16.021 4.785 -1.540 1.00 0.58 H new ATOM 0 HH22 ARG A 621 -17.154 3.597 -2.192 1.00 0.58 H new ATOM 123 N MET A 622 -9.581 5.130 0.732 1.00 0.19 N ATOM 124 CA MET A 622 -8.232 5.129 0.195 1.00 0.21 C ATOM 125 C MET A 622 -7.233 5.530 1.273 1.00 0.21 C ATOM 126 O MET A 622 -6.020 5.461 1.074 1.00 0.26 O ATOM 127 CB MET A 622 -8.120 6.089 -0.988 1.00 0.25 C ATOM 128 CG MET A 622 -8.794 5.588 -2.254 1.00 0.69 C ATOM 129 SD MET A 622 -8.462 6.653 -3.670 1.00 0.67 S ATOM 130 CE MET A 622 -6.671 6.599 -3.721 1.00 0.55 C ATOM 0 H MET A 622 -10.173 5.885 0.385 1.00 0.19 H new ATOM 0 HA MET A 622 -8.006 4.119 -0.148 1.00 0.21 H new ATOM 0 HB2 MET A 622 -8.559 7.047 -0.709 1.00 0.25 H new ATOM 0 HB3 MET A 622 -7.066 6.271 -1.197 1.00 0.25 H new ATOM 0 HG2 MET A 622 -8.448 4.578 -2.472 1.00 0.69 H new ATOM 0 HG3 MET A 622 -9.870 5.528 -2.091 1.00 0.69 H new ATOM 0 HE1 MET A 622 -6.296 7.463 -4.270 1.00 0.55 H new ATOM 0 HE2 MET A 622 -6.277 6.616 -2.705 1.00 0.55 H new ATOM 0 HE3 MET A 622 -6.349 5.685 -4.220 1.00 0.55 H new ATOM 140 N LYS A 623 -7.762 5.946 2.419 1.00 0.22 N ATOM 141 CA LYS A 623 -6.937 6.368 3.539 1.00 0.27 C ATOM 142 C LYS A 623 -6.655 5.178 4.434 1.00 0.28 C ATOM 143 O LYS A 623 -5.528 4.972 4.885 1.00 0.34 O ATOM 144 CB LYS A 623 -7.634 7.473 4.336 1.00 0.32 C ATOM 145 CG LYS A 623 -6.743 8.124 5.383 1.00 0.76 C ATOM 146 CD LYS A 623 -7.357 8.044 6.772 1.00 1.16 C ATOM 147 CE LYS A 623 -7.360 6.618 7.303 1.00 1.97 C ATOM 148 NZ LYS A 623 -7.967 6.531 8.660 1.00 2.65 N ATOM 0 H LYS A 623 -8.765 5.999 2.594 1.00 0.22 H new ATOM 0 HA LYS A 623 -5.997 6.765 3.156 1.00 0.27 H new ATOM 0 HB2 LYS A 623 -7.988 8.239 3.646 1.00 0.32 H new ATOM 0 HB3 LYS A 623 -8.513 7.056 4.828 1.00 0.32 H new ATOM 0 HG2 LYS A 623 -5.769 7.635 5.387 1.00 0.76 H new ATOM 0 HG3 LYS A 623 -6.574 9.168 5.119 1.00 0.76 H new ATOM 0 HD2 LYS A 623 -6.799 8.686 7.454 1.00 1.16 H new ATOM 0 HD3 LYS A 623 -8.378 8.423 6.741 1.00 1.16 H new ATOM 0 HE2 LYS A 623 -7.912 5.976 6.617 1.00 1.97 H new ATOM 0 HE3 LYS A 623 -6.338 6.242 7.338 1.00 1.97 H new ATOM 0 HZ1 LYS A 623 -7.950 5.543 8.985 1.00 2.65 H new ATOM 0 HZ2 LYS A 623 -7.425 7.123 9.321 1.00 2.65 H new ATOM 0 HZ3 LYS A 623 -8.951 6.866 8.622 1.00 2.65 H new ATOM 162 N GLN A 624 -7.695 4.396 4.685 1.00 0.27 N ATOM 163 CA GLN A 624 -7.568 3.207 5.503 1.00 0.31 C ATOM 164 C GLN A 624 -6.797 2.144 4.739 1.00 0.24 C ATOM 165 O GLN A 624 -6.249 1.215 5.331 1.00 0.25 O ATOM 166 CB GLN A 624 -8.945 2.670 5.894 1.00 0.40 C ATOM 167 CG GLN A 624 -9.702 3.575 6.848 1.00 0.97 C ATOM 168 CD GLN A 624 -11.201 3.384 6.764 1.00 1.17 C ATOM 169 OE1 GLN A 624 -11.781 2.581 7.494 1.00 2.07 O ATOM 170 NE2 GLN A 624 -11.837 4.123 5.864 1.00 0.75 N ATOM 0 H GLN A 624 -8.636 4.567 4.331 1.00 0.27 H new ATOM 0 HA GLN A 624 -7.028 3.465 6.414 1.00 0.31 H new ATOM 0 HB2 GLN A 624 -9.540 2.528 4.992 1.00 0.40 H new ATOM 0 HB3 GLN A 624 -8.826 1.689 6.354 1.00 0.40 H new ATOM 0 HG2 GLN A 624 -9.371 3.380 7.868 1.00 0.97 H new ATOM 0 HG3 GLN A 624 -9.459 4.614 6.627 1.00 0.97 H new ATOM 0 HE21 GLN A 624 -11.315 4.776 5.280 1.00 0.75 H new ATOM 0 HE22 GLN A 624 -12.848 4.038 5.756 1.00 0.75 H new ATOM 179 N PHE A 625 -6.746 2.293 3.413 1.00 0.19 N ATOM 180 CA PHE A 625 -6.045 1.340 2.579 1.00 0.16 C ATOM 181 C PHE A 625 -4.571 1.695 2.492 1.00 0.12 C ATOM 182 O PHE A 625 -3.708 0.853 2.728 1.00 0.16 O ATOM 183 CB PHE A 625 -6.654 1.285 1.179 1.00 0.18 C ATOM 184 CG PHE A 625 -6.539 -0.071 0.542 1.00 0.19 C ATOM 185 CD1 PHE A 625 -5.300 -0.622 0.268 1.00 0.41 C ATOM 186 CD2 PHE A 625 -7.673 -0.796 0.227 1.00 0.25 C ATOM 187 CE1 PHE A 625 -5.194 -1.873 -0.311 1.00 0.45 C ATOM 188 CE2 PHE A 625 -7.575 -2.045 -0.353 1.00 0.28 C ATOM 189 CZ PHE A 625 -6.334 -2.585 -0.622 1.00 0.28 C ATOM 0 H PHE A 625 -7.182 3.063 2.905 1.00 0.19 H new ATOM 0 HA PHE A 625 -6.146 0.356 3.036 1.00 0.16 H new ATOM 0 HB2 PHE A 625 -7.706 1.566 1.235 1.00 0.18 H new ATOM 0 HB3 PHE A 625 -6.160 2.021 0.545 1.00 0.18 H new ATOM 0 HD1 PHE A 625 -4.405 -0.068 0.509 1.00 0.41 H new ATOM 0 HD2 PHE A 625 -8.647 -0.380 0.437 1.00 0.25 H new ATOM 0 HE1 PHE A 625 -4.221 -2.292 -0.519 1.00 0.45 H new ATOM 0 HE2 PHE A 625 -8.469 -2.599 -0.596 1.00 0.28 H new ATOM 0 HZ PHE A 625 -6.255 -3.562 -1.075 1.00 0.28 H new ATOM 199 N LYS A 626 -4.289 2.949 2.149 1.00 0.16 N ATOM 200 CA LYS A 626 -2.914 3.406 2.045 1.00 0.23 C ATOM 201 C LYS A 626 -2.195 3.178 3.372 1.00 0.25 C ATOM 202 O LYS A 626 -1.076 2.659 3.417 1.00 0.30 O ATOM 203 CB LYS A 626 -2.861 4.889 1.674 1.00 0.32 C ATOM 204 CG LYS A 626 -1.496 5.339 1.183 1.00 0.39 C ATOM 205 CD LYS A 626 -1.196 6.773 1.589 1.00 1.16 C ATOM 206 CE LYS A 626 -0.876 6.877 3.072 1.00 2.12 C ATOM 207 NZ LYS A 626 -0.611 8.283 3.486 1.00 3.13 N ATOM 0 H LYS A 626 -4.991 3.659 1.941 1.00 0.16 H new ATOM 0 HA LYS A 626 -2.418 2.837 1.259 1.00 0.23 H new ATOM 0 HB2 LYS A 626 -3.602 5.089 0.900 1.00 0.32 H new ATOM 0 HB3 LYS A 626 -3.140 5.484 2.544 1.00 0.32 H new ATOM 0 HG2 LYS A 626 -0.728 4.679 1.586 1.00 0.39 H new ATOM 0 HG3 LYS A 626 -1.453 5.252 0.097 1.00 0.39 H new ATOM 0 HD2 LYS A 626 -0.354 7.149 1.007 1.00 1.16 H new ATOM 0 HD3 LYS A 626 -2.053 7.405 1.355 1.00 1.16 H new ATOM 0 HE2 LYS A 626 -1.709 6.479 3.652 1.00 2.12 H new ATOM 0 HE3 LYS A 626 -0.006 6.261 3.300 1.00 2.12 H new ATOM 0 HZ1 LYS A 626 -0.397 8.311 4.503 1.00 3.13 H new ATOM 0 HZ2 LYS A 626 0.200 8.655 2.951 1.00 3.13 H new ATOM 0 HZ3 LYS A 626 -1.450 8.866 3.293 1.00 3.13 H new ATOM 221 N ASP A 627 -2.858 3.570 4.456 1.00 0.33 N ATOM 222 CA ASP A 627 -2.305 3.398 5.791 1.00 0.40 C ATOM 223 C ASP A 627 -2.096 1.918 6.075 1.00 0.32 C ATOM 224 O ASP A 627 -1.048 1.515 6.580 1.00 0.29 O ATOM 225 CB ASP A 627 -3.236 4.009 6.840 1.00 0.55 C ATOM 226 CG ASP A 627 -2.694 3.862 8.248 1.00 0.90 C ATOM 227 OD1 ASP A 627 -2.991 2.835 8.894 1.00 1.36 O ATOM 228 OD2 ASP A 627 -1.974 4.774 8.705 1.00 0.97 O ATOM 0 H ASP A 627 -3.779 4.009 4.434 1.00 0.33 H new ATOM 0 HA ASP A 627 -1.345 3.911 5.842 1.00 0.40 H new ATOM 0 HB2 ASP A 627 -3.384 5.066 6.619 1.00 0.55 H new ATOM 0 HB3 ASP A 627 -4.213 3.530 6.778 1.00 0.55 H new ATOM 233 N MET A 628 -3.104 1.113 5.746 1.00 0.35 N ATOM 234 CA MET A 628 -3.026 -0.327 5.948 1.00 0.36 C ATOM 235 C MET A 628 -1.836 -0.901 5.186 1.00 0.28 C ATOM 236 O MET A 628 -1.229 -1.883 5.614 1.00 0.32 O ATOM 237 CB MET A 628 -4.326 -1.001 5.504 1.00 0.47 C ATOM 238 CG MET A 628 -4.315 -2.513 5.656 1.00 0.69 C ATOM 239 SD MET A 628 -3.593 -3.345 4.233 1.00 0.96 S ATOM 240 CE MET A 628 -4.782 -2.931 2.959 1.00 0.38 C ATOM 0 H MET A 628 -3.982 1.435 5.339 1.00 0.35 H new ATOM 0 HA MET A 628 -2.885 -0.524 7.011 1.00 0.36 H new ATOM 0 HB2 MET A 628 -5.153 -0.593 6.085 1.00 0.47 H new ATOM 0 HB3 MET A 628 -4.516 -0.751 4.460 1.00 0.47 H new ATOM 0 HG2 MET A 628 -3.755 -2.781 6.552 1.00 0.69 H new ATOM 0 HG3 MET A 628 -5.336 -2.868 5.801 1.00 0.69 H new ATOM 0 HE1 MET A 628 -4.653 -3.601 2.109 1.00 0.38 H new ATOM 0 HE2 MET A 628 -5.792 -3.038 3.355 1.00 0.38 H new ATOM 0 HE3 MET A 628 -4.626 -1.902 2.636 1.00 0.38 H new ATOM 250 N LEU A 629 -1.509 -0.285 4.053 1.00 0.22 N ATOM 251 CA LEU A 629 -0.376 -0.727 3.250 1.00 0.26 C ATOM 252 C LEU A 629 0.898 -0.611 4.070 1.00 0.31 C ATOM 253 O LEU A 629 1.743 -1.506 4.061 1.00 0.45 O ATOM 254 CB LEU A 629 -0.261 0.116 1.975 1.00 0.28 C ATOM 255 CG LEU A 629 -0.780 -0.540 0.690 1.00 0.44 C ATOM 256 CD1 LEU A 629 -2.088 -1.269 0.942 1.00 1.01 C ATOM 257 CD2 LEU A 629 -0.968 0.508 -0.393 1.00 1.03 C ATOM 0 H LEU A 629 -2.011 0.518 3.673 1.00 0.22 H new ATOM 0 HA LEU A 629 -0.528 -1.767 2.960 1.00 0.26 H new ATOM 0 HB2 LEU A 629 -0.804 1.049 2.129 1.00 0.28 H new ATOM 0 HB3 LEU A 629 0.787 0.378 1.829 1.00 0.28 H new ATOM 0 HG LEU A 629 -0.041 -1.269 0.358 1.00 0.44 H new ATOM 0 HD11 LEU A 629 -2.435 -1.725 0.015 1.00 1.01 H new ATOM 0 HD12 LEU A 629 -1.934 -2.044 1.693 1.00 1.01 H new ATOM 0 HD13 LEU A 629 -2.836 -0.561 1.300 1.00 1.01 H new ATOM 0 HD21 LEU A 629 -1.337 0.031 -1.301 1.00 1.03 H new ATOM 0 HD22 LEU A 629 -1.688 1.254 -0.057 1.00 1.03 H new ATOM 0 HD23 LEU A 629 -0.014 0.993 -0.600 1.00 1.03 H new ATOM 269 N LEU A 630 1.020 0.504 4.781 1.00 0.29 N ATOM 270 CA LEU A 630 2.178 0.745 5.629 1.00 0.38 C ATOM 271 C LEU A 630 2.101 -0.094 6.904 1.00 0.40 C ATOM 272 O LEU A 630 3.098 -0.271 7.604 1.00 0.58 O ATOM 273 CB LEU A 630 2.278 2.226 5.980 1.00 0.44 C ATOM 274 CG LEU A 630 3.560 2.645 6.710 1.00 0.53 C ATOM 275 CD1 LEU A 630 4.769 1.868 6.206 1.00 1.22 C ATOM 276 CD2 LEU A 630 3.786 4.128 6.521 1.00 1.40 C ATOM 0 H LEU A 630 0.330 1.255 4.786 1.00 0.29 H new ATOM 0 HA LEU A 630 3.071 0.452 5.078 1.00 0.38 H new ATOM 0 HB2 LEU A 630 2.198 2.806 5.061 1.00 0.44 H new ATOM 0 HB3 LEU A 630 1.423 2.493 6.601 1.00 0.44 H new ATOM 0 HG LEU A 630 3.438 2.421 7.770 1.00 0.53 H new ATOM 0 HD11 LEU A 630 5.660 2.191 6.745 1.00 1.22 H new ATOM 0 HD12 LEU A 630 4.611 0.802 6.371 1.00 1.22 H new ATOM 0 HD13 LEU A 630 4.903 2.054 5.140 1.00 1.22 H new ATOM 0 HD21 LEU A 630 4.697 4.426 7.040 1.00 1.40 H new ATOM 0 HD22 LEU A 630 3.885 4.348 5.458 1.00 1.40 H new ATOM 0 HD23 LEU A 630 2.939 4.680 6.929 1.00 1.40 H new ATOM 288 N GLU A 631 0.909 -0.611 7.200 1.00 0.31 N ATOM 289 CA GLU A 631 0.707 -1.428 8.395 1.00 0.37 C ATOM 290 C GLU A 631 1.384 -2.789 8.261 1.00 0.31 C ATOM 291 O GLU A 631 2.145 -3.196 9.139 1.00 0.38 O ATOM 292 CB GLU A 631 -0.786 -1.611 8.680 1.00 0.48 C ATOM 293 CG GLU A 631 -1.472 -0.349 9.176 1.00 0.84 C ATOM 294 CD GLU A 631 -0.883 0.165 10.474 1.00 1.13 C ATOM 295 OE1 GLU A 631 -1.256 -0.359 11.544 1.00 1.33 O ATOM 296 OE2 GLU A 631 -0.049 1.093 10.421 1.00 1.76 O ATOM 0 H GLU A 631 0.072 -0.479 6.631 1.00 0.31 H new ATOM 0 HA GLU A 631 1.165 -0.901 9.232 1.00 0.37 H new ATOM 0 HB2 GLU A 631 -1.282 -1.950 7.770 1.00 0.48 H new ATOM 0 HB3 GLU A 631 -0.911 -2.398 9.423 1.00 0.48 H new ATOM 0 HG2 GLU A 631 -1.393 0.426 8.414 1.00 0.84 H new ATOM 0 HG3 GLU A 631 -2.534 -0.549 9.318 1.00 0.84 H new ATOM 303 N ARG A 632 1.109 -3.495 7.164 1.00 0.27 N ATOM 304 CA ARG A 632 1.709 -4.807 6.947 1.00 0.32 C ATOM 305 C ARG A 632 2.947 -4.682 6.075 1.00 0.28 C ATOM 306 O ARG A 632 3.577 -5.677 5.719 1.00 0.59 O ATOM 307 CB ARG A 632 0.709 -5.766 6.296 1.00 0.47 C ATOM 308 CG ARG A 632 -0.601 -5.879 7.049 1.00 0.69 C ATOM 309 CD ARG A 632 -1.612 -4.859 6.555 1.00 0.63 C ATOM 310 NE ARG A 632 -2.514 -4.427 7.619 1.00 0.98 N ATOM 311 CZ ARG A 632 -3.459 -5.200 8.145 1.00 1.37 C ATOM 312 NH1 ARG A 632 -3.630 -6.440 7.705 1.00 2.11 N ATOM 313 NH2 ARG A 632 -4.233 -4.732 9.114 1.00 1.82 N ATOM 0 H ARG A 632 0.483 -3.184 6.422 1.00 0.27 H new ATOM 0 HA ARG A 632 1.994 -5.212 7.918 1.00 0.32 H new ATOM 0 HB2 ARG A 632 0.506 -5.431 5.279 1.00 0.47 H new ATOM 0 HB3 ARG A 632 1.162 -6.755 6.221 1.00 0.47 H new ATOM 0 HG2 ARG A 632 -1.006 -6.884 6.929 1.00 0.69 H new ATOM 0 HG3 ARG A 632 -0.424 -5.732 8.114 1.00 0.69 H new ATOM 0 HD2 ARG A 632 -1.087 -3.994 6.151 1.00 0.63 H new ATOM 0 HD3 ARG A 632 -2.193 -5.289 5.739 1.00 0.63 H new ATOM 0 HE ARG A 632 -2.413 -3.478 7.979 1.00 0.98 H new ATOM 0 HH11 ARG A 632 -3.035 -6.804 6.960 1.00 2.11 H new ATOM 0 HH12 ARG A 632 -4.356 -7.030 8.111 1.00 2.11 H new ATOM 0 HH21 ARG A 632 -4.103 -3.780 9.455 1.00 1.82 H new ATOM 0 HH22 ARG A 632 -4.958 -5.324 9.518 1.00 1.82 H new ATOM 327 N GLY A 633 3.288 -3.442 5.740 1.00 0.37 N ATOM 328 CA GLY A 633 4.442 -3.191 4.907 1.00 0.45 C ATOM 329 C GLY A 633 4.335 -3.868 3.563 1.00 0.39 C ATOM 330 O GLY A 633 4.875 -4.954 3.360 1.00 0.41 O ATOM 0 H GLY A 633 2.782 -2.606 6.033 1.00 0.37 H new ATOM 0 HA2 GLY A 633 4.556 -2.117 4.762 1.00 0.45 H new ATOM 0 HA3 GLY A 633 5.339 -3.541 5.418 1.00 0.45 H new ATOM 334 N VAL A 634 3.622 -3.226 2.651 1.00 0.32 N ATOM 335 CA VAL A 634 3.450 -3.742 1.311 1.00 0.27 C ATOM 336 C VAL A 634 4.700 -3.414 0.510 1.00 0.32 C ATOM 337 O VAL A 634 4.668 -2.641 -0.449 1.00 0.57 O ATOM 338 CB VAL A 634 2.178 -3.158 0.646 1.00 0.20 C ATOM 339 CG1 VAL A 634 2.131 -3.456 -0.847 1.00 0.27 C ATOM 340 CG2 VAL A 634 0.936 -3.710 1.333 1.00 0.23 C ATOM 0 H VAL A 634 3.150 -2.338 2.822 1.00 0.32 H new ATOM 0 HA VAL A 634 3.313 -4.823 1.344 1.00 0.27 H new ATOM 0 HB VAL A 634 2.208 -2.075 0.762 1.00 0.20 H new ATOM 0 HG11 VAL A 634 1.224 -3.029 -1.275 1.00 0.27 H new ATOM 0 HG12 VAL A 634 3.002 -3.017 -1.333 1.00 0.27 H new ATOM 0 HG13 VAL A 634 2.133 -4.535 -1.003 1.00 0.27 H new ATOM 0 HG21 VAL A 634 0.045 -3.296 0.861 1.00 0.23 H new ATOM 0 HG22 VAL A 634 0.923 -4.796 1.243 1.00 0.23 H new ATOM 0 HG23 VAL A 634 0.950 -3.434 2.387 1.00 0.23 H new ATOM 350 N SER A 635 5.810 -3.995 0.973 1.00 0.20 N ATOM 351 CA SER A 635 7.128 -3.823 0.373 1.00 0.21 C ATOM 352 C SER A 635 7.069 -3.005 -0.905 1.00 0.21 C ATOM 353 O SER A 635 6.693 -3.503 -1.967 1.00 0.24 O ATOM 354 CB SER A 635 7.741 -5.189 0.113 1.00 0.25 C ATOM 355 OG SER A 635 8.920 -5.087 -0.668 1.00 0.26 O ATOM 0 H SER A 635 5.814 -4.607 1.789 1.00 0.20 H new ATOM 0 HA SER A 635 7.754 -3.268 1.071 1.00 0.21 H new ATOM 0 HB2 SER A 635 7.972 -5.672 1.062 1.00 0.25 H new ATOM 0 HB3 SER A 635 7.017 -5.823 -0.399 1.00 0.25 H new ATOM 0 HG SER A 635 9.431 -4.299 -0.388 1.00 0.26 H new ATOM 361 N ALA A 636 7.440 -1.740 -0.781 1.00 0.22 N ATOM 362 CA ALA A 636 7.429 -0.813 -1.900 1.00 0.25 C ATOM 363 C ALA A 636 8.218 -1.350 -3.098 1.00 0.26 C ATOM 364 O ALA A 636 8.151 -0.795 -4.195 1.00 0.39 O ATOM 365 CB ALA A 636 7.967 0.530 -1.438 1.00 0.29 C ATOM 0 H ALA A 636 7.757 -1.328 0.097 1.00 0.22 H new ATOM 0 HA ALA A 636 6.401 -0.691 -2.242 1.00 0.25 H new ATOM 0 HB1 ALA A 636 7.962 1.231 -2.273 1.00 0.29 H new ATOM 0 HB2 ALA A 636 7.339 0.917 -0.635 1.00 0.29 H new ATOM 0 HB3 ALA A 636 8.987 0.408 -1.074 1.00 0.29 H new ATOM 371 N PHE A 637 8.961 -2.433 -2.880 1.00 0.25 N ATOM 372 CA PHE A 637 9.743 -3.059 -3.942 1.00 0.25 C ATOM 373 C PHE A 637 9.533 -4.575 -3.942 1.00 0.22 C ATOM 374 O PHE A 637 10.465 -5.344 -3.701 1.00 0.29 O ATOM 375 CB PHE A 637 11.232 -2.726 -3.787 1.00 0.29 C ATOM 376 CG PHE A 637 11.683 -2.574 -2.360 1.00 0.30 C ATOM 377 CD1 PHE A 637 11.799 -3.678 -1.530 1.00 0.40 C ATOM 378 CD2 PHE A 637 11.996 -1.323 -1.849 1.00 0.36 C ATOM 379 CE1 PHE A 637 12.218 -3.539 -0.220 1.00 0.47 C ATOM 380 CE2 PHE A 637 12.413 -1.177 -0.540 1.00 0.39 C ATOM 381 CZ PHE A 637 12.525 -2.287 0.276 1.00 0.41 C ATOM 0 H PHE A 637 9.037 -2.896 -1.974 1.00 0.25 H new ATOM 0 HA PHE A 637 9.399 -2.662 -4.897 1.00 0.25 H new ATOM 0 HB2 PHE A 637 11.820 -3.512 -4.261 1.00 0.29 H new ATOM 0 HB3 PHE A 637 11.444 -1.802 -4.324 1.00 0.29 H new ATOM 0 HD1 PHE A 637 11.559 -4.659 -1.912 1.00 0.40 H new ATOM 0 HD2 PHE A 637 11.913 -0.452 -2.482 1.00 0.36 H new ATOM 0 HE1 PHE A 637 12.305 -4.408 0.415 1.00 0.47 H new ATOM 0 HE2 PHE A 637 12.651 -0.197 -0.155 1.00 0.39 H new ATOM 0 HZ PHE A 637 12.852 -2.176 1.299 1.00 0.41 H new ATOM 391 N SER A 638 8.299 -4.996 -4.221 1.00 0.17 N ATOM 392 CA SER A 638 7.951 -6.417 -4.240 1.00 0.16 C ATOM 393 C SER A 638 6.857 -6.698 -5.266 1.00 0.16 C ATOM 394 O SER A 638 6.562 -5.861 -6.118 1.00 0.23 O ATOM 395 CB SER A 638 7.464 -6.848 -2.858 1.00 0.18 C ATOM 396 OG SER A 638 6.399 -6.024 -2.427 1.00 1.15 O ATOM 0 H SER A 638 7.522 -4.371 -4.437 1.00 0.17 H new ATOM 0 HA SER A 638 8.842 -6.981 -4.514 1.00 0.16 H new ATOM 0 HB2 SER A 638 7.137 -7.887 -2.889 1.00 0.18 H new ATOM 0 HB3 SER A 638 8.285 -6.794 -2.144 1.00 0.18 H new ATOM 0 HG SER A 638 6.732 -5.117 -2.265 1.00 1.15 H new ATOM 402 N THR A 639 6.258 -7.886 -5.175 1.00 0.16 N ATOM 403 CA THR A 639 5.184 -8.264 -6.084 1.00 0.18 C ATOM 404 C THR A 639 3.840 -8.201 -5.373 1.00 0.17 C ATOM 405 O THR A 639 3.690 -8.673 -4.246 1.00 0.19 O ATOM 406 CB THR A 639 5.391 -9.665 -6.680 1.00 0.22 C ATOM 407 OG1 THR A 639 4.209 -10.081 -7.374 1.00 0.29 O ATOM 408 CG2 THR A 639 5.738 -10.676 -5.602 1.00 0.22 C ATOM 0 H THR A 639 6.499 -8.597 -4.484 1.00 0.16 H new ATOM 0 HA THR A 639 5.197 -7.549 -6.907 1.00 0.18 H new ATOM 0 HB THR A 639 6.225 -9.614 -7.380 1.00 0.22 H new ATOM 0 HG1 THR A 639 4.349 -10.974 -7.753 1.00 0.29 H new ATOM 0 HG21 THR A 639 5.878 -11.657 -6.055 1.00 0.22 H new ATOM 0 HG22 THR A 639 6.657 -10.373 -5.101 1.00 0.22 H new ATOM 0 HG23 THR A 639 4.928 -10.725 -4.875 1.00 0.22 H new ATOM 416 N TRP A 640 2.870 -7.611 -6.057 1.00 0.16 N ATOM 417 CA TRP A 640 1.527 -7.419 -5.523 1.00 0.17 C ATOM 418 C TRP A 640 0.927 -8.670 -4.870 1.00 0.17 C ATOM 419 O TRP A 640 0.059 -8.551 -4.006 1.00 0.18 O ATOM 420 CB TRP A 640 0.600 -6.924 -6.634 1.00 0.20 C ATOM 421 CG TRP A 640 -0.850 -7.006 -6.276 1.00 0.21 C ATOM 422 CD1 TRP A 640 -1.715 -8.005 -6.608 1.00 0.23 C ATOM 423 CD2 TRP A 640 -1.597 -6.067 -5.499 1.00 0.23 C ATOM 424 NE1 TRP A 640 -2.963 -7.734 -6.097 1.00 0.25 N ATOM 425 CE2 TRP A 640 -2.913 -6.552 -5.410 1.00 0.26 C ATOM 426 CE3 TRP A 640 -1.281 -4.860 -4.873 1.00 0.25 C ATOM 427 CZ2 TRP A 640 -3.912 -5.876 -4.719 1.00 0.30 C ATOM 428 CZ3 TRP A 640 -2.273 -4.188 -4.184 1.00 0.30 C ATOM 429 CH2 TRP A 640 -3.576 -4.698 -4.112 1.00 0.32 C ATOM 0 H TRP A 640 2.992 -7.250 -7.003 1.00 0.16 H new ATOM 0 HA TRP A 640 1.618 -6.677 -4.730 1.00 0.17 H new ATOM 0 HB2 TRP A 640 0.850 -5.890 -6.873 1.00 0.20 H new ATOM 0 HB3 TRP A 640 0.778 -7.511 -7.535 1.00 0.20 H new ATOM 0 HD1 TRP A 640 -1.459 -8.880 -7.187 1.00 0.23 H new ATOM 0 HE1 TRP A 640 -3.791 -8.319 -6.212 1.00 0.25 H new ATOM 0 HE3 TRP A 640 -0.280 -4.459 -4.926 1.00 0.25 H new ATOM 0 HZ2 TRP A 640 -4.917 -6.267 -4.664 1.00 0.30 H new ATOM 0 HZ3 TRP A 640 -2.040 -3.255 -3.693 1.00 0.30 H new ATOM 0 HH2 TRP A 640 -4.330 -4.150 -3.566 1.00 0.32 H new ATOM 440 N GLU A 641 1.371 -9.860 -5.262 1.00 0.18 N ATOM 441 CA GLU A 641 0.811 -11.086 -4.688 1.00 0.19 C ATOM 442 C GLU A 641 1.343 -11.344 -3.293 1.00 0.16 C ATOM 443 O GLU A 641 0.585 -11.694 -2.386 1.00 0.15 O ATOM 444 CB GLU A 641 1.060 -12.296 -5.593 1.00 0.24 C ATOM 445 CG GLU A 641 2.183 -12.098 -6.595 1.00 0.88 C ATOM 446 CD GLU A 641 2.561 -13.383 -7.307 1.00 1.77 C ATOM 447 OE1 GLU A 641 3.441 -14.108 -6.798 1.00 2.59 O ATOM 448 OE2 GLU A 641 1.975 -13.663 -8.374 1.00 2.18 O ATOM 0 H GLU A 641 2.101 -10.005 -5.959 1.00 0.18 H new ATOM 0 HA GLU A 641 -0.266 -10.937 -4.613 1.00 0.19 H new ATOM 0 HB2 GLU A 641 1.291 -13.161 -4.971 1.00 0.24 H new ATOM 0 HB3 GLU A 641 0.142 -12.528 -6.133 1.00 0.24 H new ATOM 0 HG2 GLU A 641 1.881 -11.354 -7.332 1.00 0.88 H new ATOM 0 HG3 GLU A 641 3.058 -11.701 -6.081 1.00 0.88 H new ATOM 455 N LYS A 642 2.641 -11.199 -3.118 1.00 0.16 N ATOM 456 CA LYS A 642 3.227 -11.381 -1.804 1.00 0.16 C ATOM 457 C LYS A 642 2.540 -10.415 -0.852 1.00 0.15 C ATOM 458 O LYS A 642 2.110 -10.768 0.256 1.00 0.18 O ATOM 459 CB LYS A 642 4.730 -11.107 -1.849 1.00 0.17 C ATOM 460 CG LYS A 642 5.512 -12.134 -2.651 1.00 0.26 C ATOM 461 CD LYS A 642 5.515 -13.492 -1.975 1.00 1.28 C ATOM 462 CE LYS A 642 6.368 -13.483 -0.719 1.00 1.89 C ATOM 463 NZ LYS A 642 7.816 -13.337 -1.031 1.00 2.61 N ATOM 0 H LYS A 642 3.302 -10.959 -3.856 1.00 0.16 H new ATOM 0 HA LYS A 642 3.088 -12.408 -1.466 1.00 0.16 H new ATOM 0 HB2 LYS A 642 4.898 -10.119 -2.278 1.00 0.17 H new ATOM 0 HB3 LYS A 642 5.117 -11.082 -0.830 1.00 0.17 H new ATOM 0 HG2 LYS A 642 5.078 -12.225 -3.647 1.00 0.26 H new ATOM 0 HG3 LYS A 642 6.538 -11.790 -2.780 1.00 0.26 H new ATOM 0 HD2 LYS A 642 4.494 -13.776 -1.721 1.00 1.28 H new ATOM 0 HD3 LYS A 642 5.892 -14.244 -2.668 1.00 1.28 H new ATOM 0 HE2 LYS A 642 6.052 -12.665 -0.072 1.00 1.89 H new ATOM 0 HE3 LYS A 642 6.208 -14.408 -0.165 1.00 1.89 H new ATOM 0 HZ1 LYS A 642 8.379 -13.587 -0.193 1.00 2.61 H new ATOM 0 HZ2 LYS A 642 8.067 -13.969 -1.818 1.00 2.61 H new ATOM 0 HZ3 LYS A 642 8.015 -12.353 -1.301 1.00 2.61 H new ATOM 477 N GLU A 643 2.396 -9.192 -1.331 1.00 0.16 N ATOM 478 CA GLU A 643 1.758 -8.150 -0.566 1.00 0.20 C ATOM 479 C GLU A 643 0.267 -8.410 -0.463 1.00 0.15 C ATOM 480 O GLU A 643 -0.410 -7.862 0.408 1.00 0.15 O ATOM 481 CB GLU A 643 2.031 -6.789 -1.199 1.00 0.31 C ATOM 482 CG GLU A 643 3.449 -6.645 -1.724 1.00 0.36 C ATOM 483 CD GLU A 643 4.490 -7.090 -0.716 1.00 1.19 C ATOM 484 OE1 GLU A 643 4.678 -6.379 0.294 1.00 1.68 O ATOM 485 OE2 GLU A 643 5.115 -8.148 -0.934 1.00 1.68 O ATOM 0 H GLU A 643 2.717 -8.901 -2.254 1.00 0.16 H new ATOM 0 HA GLU A 643 2.173 -8.148 0.442 1.00 0.20 H new ATOM 0 HB2 GLU A 643 1.330 -6.630 -2.018 1.00 0.31 H new ATOM 0 HB3 GLU A 643 1.843 -6.009 -0.462 1.00 0.31 H new ATOM 0 HG2 GLU A 643 3.557 -7.232 -2.636 1.00 0.36 H new ATOM 0 HG3 GLU A 643 3.630 -5.604 -1.992 1.00 0.36 H new ATOM 492 N LEU A 644 -0.238 -9.257 -1.351 1.00 0.16 N ATOM 493 CA LEU A 644 -1.646 -9.601 -1.342 1.00 0.21 C ATOM 494 C LEU A 644 -1.997 -10.287 -0.046 1.00 0.24 C ATOM 495 O LEU A 644 -2.737 -9.747 0.751 1.00 0.33 O ATOM 496 CB LEU A 644 -2.009 -10.539 -2.482 1.00 0.24 C ATOM 497 CG LEU A 644 -3.473 -10.517 -2.886 1.00 0.23 C ATOM 498 CD1 LEU A 644 -3.719 -9.447 -3.928 1.00 0.47 C ATOM 499 CD2 LEU A 644 -3.907 -11.882 -3.398 1.00 0.40 C ATOM 0 H LEU A 644 0.307 -9.714 -2.082 1.00 0.16 H new ATOM 0 HA LEU A 644 -2.203 -8.671 -1.457 1.00 0.21 H new ATOM 0 HB2 LEU A 644 -1.403 -10.283 -3.351 1.00 0.24 H new ATOM 0 HB3 LEU A 644 -1.741 -11.556 -2.196 1.00 0.24 H new ATOM 0 HG LEU A 644 -4.071 -10.279 -2.006 1.00 0.23 H new ATOM 0 HD11 LEU A 644 -4.773 -9.445 -4.206 1.00 0.47 H new ATOM 0 HD12 LEU A 644 -3.450 -8.473 -3.520 1.00 0.47 H new ATOM 0 HD13 LEU A 644 -3.112 -9.651 -4.810 1.00 0.47 H new ATOM 0 HD21 LEU A 644 -4.959 -11.846 -3.683 1.00 0.40 H new ATOM 0 HD22 LEU A 644 -3.305 -12.153 -4.265 1.00 0.40 H new ATOM 0 HD23 LEU A 644 -3.768 -12.626 -2.613 1.00 0.40 H new ATOM 511 N HIS A 645 -1.430 -11.472 0.166 1.00 0.22 N ATOM 512 CA HIS A 645 -1.715 -12.248 1.361 1.00 0.27 C ATOM 513 C HIS A 645 -1.432 -11.444 2.623 1.00 0.24 C ATOM 514 O HIS A 645 -2.180 -11.532 3.603 1.00 0.25 O ATOM 515 CB HIS A 645 -0.916 -13.560 1.359 1.00 0.32 C ATOM 516 CG HIS A 645 0.542 -13.403 1.680 1.00 0.31 C ATOM 517 ND1 HIS A 645 1.510 -13.505 0.711 1.00 0.87 N ATOM 518 CD2 HIS A 645 1.135 -13.177 2.874 1.00 1.01 C ATOM 519 CE1 HIS A 645 2.665 -13.339 1.336 1.00 0.55 C ATOM 520 NE2 HIS A 645 2.486 -13.139 2.649 1.00 0.70 N ATOM 0 H HIS A 645 -0.771 -11.912 -0.476 1.00 0.22 H new ATOM 0 HA HIS A 645 -2.777 -12.493 1.355 1.00 0.27 H new ATOM 0 HB2 HIS A 645 -1.362 -14.243 2.082 1.00 0.32 H new ATOM 0 HB3 HIS A 645 -1.011 -14.027 0.378 1.00 0.32 H new ATOM 0 HD2 HIS A 645 0.638 -13.050 3.825 1.00 1.01 H new ATOM 0 HE1 HIS A 645 3.629 -13.362 0.850 1.00 0.55 H new ATOM 0 HE2 HIS A 645 3.215 -12.988 3.346 1.00 0.70 H new ATOM 528 N LYS A 646 -0.366 -10.643 2.597 1.00 0.21 N ATOM 529 CA LYS A 646 -0.005 -9.847 3.761 1.00 0.22 C ATOM 530 C LYS A 646 -1.143 -8.924 4.193 1.00 0.19 C ATOM 531 O LYS A 646 -1.382 -8.746 5.387 1.00 0.22 O ATOM 532 CB LYS A 646 1.278 -9.058 3.492 1.00 0.26 C ATOM 533 CG LYS A 646 2.534 -9.893 3.700 1.00 0.38 C ATOM 534 CD LYS A 646 3.801 -9.083 3.485 1.00 0.66 C ATOM 535 CE LYS A 646 4.201 -9.045 2.021 1.00 1.85 C ATOM 536 NZ LYS A 646 5.581 -8.513 1.838 1.00 2.51 N ATOM 0 H LYS A 646 0.252 -10.532 1.793 1.00 0.21 H new ATOM 0 HA LYS A 646 0.180 -10.532 4.589 1.00 0.22 H new ATOM 0 HB2 LYS A 646 1.261 -8.682 2.469 1.00 0.26 H new ATOM 0 HB3 LYS A 646 1.311 -8.190 4.150 1.00 0.26 H new ATOM 0 HG2 LYS A 646 2.533 -10.303 4.710 1.00 0.38 H new ATOM 0 HG3 LYS A 646 2.524 -10.739 3.013 1.00 0.38 H new ATOM 0 HD2 LYS A 646 3.649 -8.066 3.847 1.00 0.66 H new ATOM 0 HD3 LYS A 646 4.612 -9.513 4.073 1.00 0.66 H new ATOM 0 HE2 LYS A 646 4.140 -10.049 1.601 1.00 1.85 H new ATOM 0 HE3 LYS A 646 3.496 -8.425 1.468 1.00 1.85 H new ATOM 0 HZ1 LYS A 646 6.063 -9.049 1.089 1.00 2.51 H new ATOM 0 HZ2 LYS A 646 5.533 -7.509 1.570 1.00 2.51 H new ATOM 0 HZ3 LYS A 646 6.111 -8.609 2.728 1.00 2.51 H new ATOM 550 N ILE A 647 -1.840 -8.340 3.228 1.00 0.16 N ATOM 551 CA ILE A 647 -2.951 -7.437 3.527 1.00 0.14 C ATOM 552 C ILE A 647 -4.305 -8.114 3.319 1.00 0.16 C ATOM 553 O ILE A 647 -5.351 -7.565 3.668 1.00 0.39 O ATOM 554 CB ILE A 647 -2.880 -6.192 2.640 1.00 0.15 C ATOM 555 CG1 ILE A 647 -3.091 -6.594 1.179 1.00 0.19 C ATOM 556 CG2 ILE A 647 -1.544 -5.488 2.840 1.00 0.26 C ATOM 557 CD1 ILE A 647 -2.578 -5.585 0.185 1.00 0.21 C ATOM 0 H ILE A 647 -1.659 -8.473 2.233 1.00 0.16 H new ATOM 0 HA ILE A 647 -2.860 -7.156 4.576 1.00 0.14 H new ATOM 0 HB ILE A 647 -3.669 -5.493 2.918 1.00 0.15 H new ATOM 0 HG12 ILE A 647 -2.596 -7.549 1.001 1.00 0.19 H new ATOM 0 HG13 ILE A 647 -4.156 -6.750 1.006 1.00 0.19 H new ATOM 0 HG21 ILE A 647 -1.501 -4.603 2.205 1.00 0.26 H new ATOM 0 HG22 ILE A 647 -1.442 -5.192 3.884 1.00 0.26 H new ATOM 0 HG23 ILE A 647 -0.732 -6.165 2.574 1.00 0.26 H new ATOM 0 HD11 ILE A 647 -2.765 -5.944 -0.827 1.00 0.21 H new ATOM 0 HD12 ILE A 647 -3.091 -4.635 0.334 1.00 0.21 H new ATOM 0 HD13 ILE A 647 -1.506 -5.446 0.328 1.00 0.21 H new ATOM 569 N VAL A 648 -4.267 -9.309 2.751 1.00 0.22 N ATOM 570 CA VAL A 648 -5.463 -10.074 2.449 1.00 0.21 C ATOM 571 C VAL A 648 -6.081 -10.624 3.720 1.00 0.17 C ATOM 572 O VAL A 648 -7.300 -10.776 3.812 1.00 0.15 O ATOM 573 CB VAL A 648 -5.140 -11.209 1.451 1.00 0.30 C ATOM 574 CG1 VAL A 648 -5.882 -12.490 1.778 1.00 1.28 C ATOM 575 CG2 VAL A 648 -5.453 -10.765 0.035 1.00 0.89 C ATOM 0 H VAL A 648 -3.400 -9.777 2.486 1.00 0.22 H new ATOM 0 HA VAL A 648 -6.191 -9.410 1.983 1.00 0.21 H new ATOM 0 HB VAL A 648 -4.075 -11.424 1.536 1.00 0.30 H new ATOM 0 HG11 VAL A 648 -5.622 -13.257 1.049 1.00 1.28 H new ATOM 0 HG12 VAL A 648 -5.602 -12.828 2.776 1.00 1.28 H new ATOM 0 HG13 VAL A 648 -6.956 -12.307 1.745 1.00 1.28 H new ATOM 0 HG21 VAL A 648 -5.221 -11.573 -0.659 1.00 0.89 H new ATOM 0 HG22 VAL A 648 -6.511 -10.513 -0.042 1.00 0.89 H new ATOM 0 HG23 VAL A 648 -4.852 -9.890 -0.213 1.00 0.89 H new ATOM 585 N PHE A 649 -5.237 -10.923 4.701 1.00 0.20 N ATOM 586 CA PHE A 649 -5.726 -11.416 5.978 1.00 0.23 C ATOM 587 C PHE A 649 -6.697 -10.396 6.564 1.00 0.22 C ATOM 588 O PHE A 649 -7.437 -10.681 7.506 1.00 0.30 O ATOM 589 CB PHE A 649 -4.564 -11.664 6.939 1.00 0.29 C ATOM 590 CG PHE A 649 -4.746 -12.887 7.787 1.00 1.30 C ATOM 591 CD1 PHE A 649 -4.769 -14.149 7.214 1.00 2.32 C ATOM 592 CD2 PHE A 649 -4.896 -12.775 9.160 1.00 1.62 C ATOM 593 CE1 PHE A 649 -4.936 -15.276 7.996 1.00 3.53 C ATOM 594 CE2 PHE A 649 -5.063 -13.898 9.948 1.00 2.80 C ATOM 595 CZ PHE A 649 -5.086 -15.158 9.354 1.00 3.74 C ATOM 0 H PHE A 649 -4.223 -10.833 4.636 1.00 0.20 H new ATOM 0 HA PHE A 649 -6.242 -12.364 5.827 1.00 0.23 H new ATOM 0 HB2 PHE A 649 -3.642 -11.762 6.366 1.00 0.29 H new ATOM 0 HB3 PHE A 649 -4.446 -10.795 7.587 1.00 0.29 H new ATOM 0 HD1 PHE A 649 -4.655 -14.253 6.145 1.00 2.32 H new ATOM 0 HD2 PHE A 649 -4.882 -11.798 9.620 1.00 1.62 H new ATOM 0 HE1 PHE A 649 -4.948 -16.253 7.536 1.00 3.53 H new ATOM 0 HE2 PHE A 649 -5.175 -13.799 11.018 1.00 2.80 H new ATOM 0 HZ PHE A 649 -5.222 -16.040 9.962 1.00 3.74 H new ATOM 605 N ASP A 650 -6.672 -9.197 5.980 1.00 0.24 N ATOM 606 CA ASP A 650 -7.541 -8.104 6.390 1.00 0.32 C ATOM 607 C ASP A 650 -8.657 -7.905 5.362 1.00 0.31 C ATOM 608 O ASP A 650 -8.439 -8.095 4.165 1.00 0.25 O ATOM 609 CB ASP A 650 -6.728 -6.817 6.522 1.00 0.37 C ATOM 610 CG ASP A 650 -6.877 -6.182 7.891 1.00 0.55 C ATOM 611 OD1 ASP A 650 -6.215 -6.652 8.840 1.00 0.65 O ATOM 612 OD2 ASP A 650 -7.648 -5.208 8.011 1.00 0.68 O ATOM 0 H ASP A 650 -6.047 -8.961 5.209 1.00 0.24 H new ATOM 0 HA ASP A 650 -7.986 -8.350 7.354 1.00 0.32 H new ATOM 0 HB2 ASP A 650 -5.676 -7.033 6.337 1.00 0.37 H new ATOM 0 HB3 ASP A 650 -7.047 -6.108 5.758 1.00 0.37 H new ATOM 617 N PRO A 651 -9.866 -7.517 5.807 1.00 0.40 N ATOM 618 CA PRO A 651 -11.002 -7.306 4.910 1.00 0.44 C ATOM 619 C PRO A 651 -10.966 -5.956 4.211 1.00 0.45 C ATOM 620 O PRO A 651 -11.639 -5.765 3.199 1.00 0.51 O ATOM 621 CB PRO A 651 -12.199 -7.392 5.852 1.00 0.55 C ATOM 622 CG PRO A 651 -11.685 -6.877 7.152 1.00 0.67 C ATOM 623 CD PRO A 651 -10.227 -7.261 7.217 1.00 0.50 C ATOM 0 HA PRO A 651 -11.019 -8.031 4.096 1.00 0.44 H new ATOM 0 HB2 PRO A 651 -13.034 -6.793 5.489 1.00 0.55 H new ATOM 0 HB3 PRO A 651 -12.559 -8.417 5.945 1.00 0.55 H new ATOM 0 HG2 PRO A 651 -11.805 -5.795 7.216 1.00 0.67 H new ATOM 0 HG3 PRO A 651 -12.238 -7.309 7.986 1.00 0.67 H new ATOM 0 HD2 PRO A 651 -9.622 -6.462 7.646 1.00 0.50 H new ATOM 0 HD3 PRO A 651 -10.073 -8.145 7.836 1.00 0.50 H new ATOM 631 N ARG A 652 -10.190 -5.014 4.742 1.00 0.47 N ATOM 632 CA ARG A 652 -10.094 -3.705 4.117 1.00 0.52 C ATOM 633 C ARG A 652 -9.318 -3.802 2.811 1.00 0.38 C ATOM 634 O ARG A 652 -9.200 -2.825 2.072 1.00 0.34 O ATOM 635 CB ARG A 652 -9.469 -2.665 5.054 1.00 0.70 C ATOM 636 CG ARG A 652 -8.247 -3.144 5.813 1.00 0.61 C ATOM 637 CD ARG A 652 -7.599 -1.997 6.576 1.00 0.62 C ATOM 638 NE ARG A 652 -6.805 -2.466 7.708 1.00 1.22 N ATOM 639 CZ ARG A 652 -6.321 -1.663 8.651 1.00 1.42 C ATOM 640 NH1 ARG A 652 -6.538 -0.356 8.591 1.00 1.26 N ATOM 641 NH2 ARG A 652 -5.620 -2.167 9.657 1.00 2.28 N ATOM 0 H ARG A 652 -9.630 -5.132 5.587 1.00 0.47 H new ATOM 0 HA ARG A 652 -11.106 -3.365 3.899 1.00 0.52 H new ATOM 0 HB2 ARG A 652 -9.194 -1.788 4.468 1.00 0.70 H new ATOM 0 HB3 ARG A 652 -10.223 -2.345 5.773 1.00 0.70 H new ATOM 0 HG2 ARG A 652 -8.532 -3.934 6.508 1.00 0.61 H new ATOM 0 HG3 ARG A 652 -7.528 -3.576 5.117 1.00 0.61 H new ATOM 0 HD2 ARG A 652 -6.962 -1.427 5.899 1.00 0.62 H new ATOM 0 HD3 ARG A 652 -8.373 -1.318 6.934 1.00 0.62 H new ATOM 0 HE ARG A 652 -6.611 -3.465 7.779 1.00 1.22 H new ATOM 0 HH11 ARG A 652 -7.078 0.036 7.820 1.00 1.26 H new ATOM 0 HH12 ARG A 652 -6.165 0.257 9.316 1.00 1.26 H new ATOM 0 HH21 ARG A 652 -5.451 -3.172 9.708 1.00 2.28 H new ATOM 0 HH22 ARG A 652 -5.249 -1.550 10.380 1.00 2.28 H new ATOM 655 N TYR A 653 -8.782 -4.992 2.532 1.00 0.34 N ATOM 656 CA TYR A 653 -8.058 -5.225 1.291 1.00 0.24 C ATOM 657 C TYR A 653 -9.059 -5.246 0.140 1.00 0.19 C ATOM 658 O TYR A 653 -8.705 -5.065 -1.025 1.00 0.20 O ATOM 659 CB TYR A 653 -7.272 -6.549 1.354 1.00 0.22 C ATOM 660 CG TYR A 653 -7.072 -7.227 0.008 1.00 0.23 C ATOM 661 CD1 TYR A 653 -6.086 -6.807 -0.884 1.00 0.27 C ATOM 662 CD2 TYR A 653 -7.885 -8.283 -0.376 1.00 0.28 C ATOM 663 CE1 TYR A 653 -5.925 -7.423 -2.109 1.00 0.34 C ATOM 664 CE2 TYR A 653 -7.730 -8.898 -1.602 1.00 0.35 C ATOM 665 CZ TYR A 653 -6.751 -8.465 -2.464 1.00 0.37 C ATOM 666 OH TYR A 653 -6.603 -9.075 -3.687 1.00 0.48 O ATOM 0 H TYR A 653 -8.838 -5.803 3.148 1.00 0.34 H new ATOM 0 HA TYR A 653 -7.335 -4.424 1.135 1.00 0.24 H new ATOM 0 HB2 TYR A 653 -6.296 -6.357 1.799 1.00 0.22 H new ATOM 0 HB3 TYR A 653 -7.795 -7.236 2.019 1.00 0.22 H new ATOM 0 HD1 TYR A 653 -5.438 -5.987 -0.612 1.00 0.27 H new ATOM 0 HD2 TYR A 653 -8.654 -8.631 0.297 1.00 0.28 H new ATOM 0 HE1 TYR A 653 -5.153 -7.088 -2.786 1.00 0.34 H new ATOM 0 HE2 TYR A 653 -8.376 -9.717 -1.883 1.00 0.35 H new ATOM 0 HH TYR A 653 -7.265 -9.792 -3.777 1.00 0.48 H new ATOM 676 N LEU A 654 -10.326 -5.453 0.499 1.00 0.23 N ATOM 677 CA LEU A 654 -11.409 -5.511 -0.471 1.00 0.26 C ATOM 678 C LEU A 654 -12.211 -4.213 -0.480 1.00 0.28 C ATOM 679 O LEU A 654 -13.416 -4.218 -0.729 1.00 0.38 O ATOM 680 CB LEU A 654 -12.334 -6.684 -0.146 1.00 0.34 C ATOM 681 CG LEU A 654 -11.629 -8.023 0.055 1.00 0.39 C ATOM 682 CD1 LEU A 654 -12.605 -9.071 0.565 1.00 0.46 C ATOM 683 CD2 LEU A 654 -10.978 -8.478 -1.241 1.00 0.40 C ATOM 0 H LEU A 654 -10.625 -5.584 1.465 1.00 0.23 H new ATOM 0 HA LEU A 654 -10.972 -5.651 -1.460 1.00 0.26 H new ATOM 0 HB2 LEU A 654 -12.894 -6.446 0.758 1.00 0.34 H new ATOM 0 HB3 LEU A 654 -13.060 -6.790 -0.952 1.00 0.34 H new ATOM 0 HG LEU A 654 -10.848 -7.894 0.805 1.00 0.39 H new ATOM 0 HD11 LEU A 654 -12.083 -10.018 0.702 1.00 0.46 H new ATOM 0 HD12 LEU A 654 -13.023 -8.746 1.518 1.00 0.46 H new ATOM 0 HD13 LEU A 654 -13.410 -9.201 -0.158 1.00 0.46 H new ATOM 0 HD21 LEU A 654 -10.479 -9.434 -1.082 1.00 0.40 H new ATOM 0 HD22 LEU A 654 -11.741 -8.591 -2.011 1.00 0.40 H new ATOM 0 HD23 LEU A 654 -10.246 -7.736 -1.561 1.00 0.40 H new ATOM 695 N LEU A 655 -11.537 -3.100 -0.206 1.00 0.24 N ATOM 696 CA LEU A 655 -12.197 -1.800 -0.173 1.00 0.27 C ATOM 697 C LEU A 655 -12.309 -1.186 -1.567 1.00 0.23 C ATOM 698 O LEU A 655 -13.382 -1.199 -2.170 1.00 0.27 O ATOM 699 CB LEU A 655 -11.445 -0.849 0.758 1.00 0.30 C ATOM 700 CG LEU A 655 -11.657 -1.093 2.254 1.00 0.39 C ATOM 701 CD1 LEU A 655 -10.804 -0.140 3.075 1.00 0.43 C ATOM 702 CD2 LEU A 655 -13.126 -0.943 2.619 1.00 0.43 C ATOM 0 H LEU A 655 -10.538 -3.072 -0.004 1.00 0.24 H new ATOM 0 HA LEU A 655 -13.208 -1.954 0.205 1.00 0.27 H new ATOM 0 HB2 LEU A 655 -10.379 -0.923 0.542 1.00 0.30 H new ATOM 0 HB3 LEU A 655 -11.747 0.173 0.527 1.00 0.30 H new ATOM 0 HG LEU A 655 -11.350 -2.114 2.482 1.00 0.39 H new ATOM 0 HD11 LEU A 655 -10.967 -0.328 4.136 1.00 0.43 H new ATOM 0 HD12 LEU A 655 -9.752 -0.296 2.837 1.00 0.43 H new ATOM 0 HD13 LEU A 655 -11.080 0.888 2.842 1.00 0.43 H new ATOM 0 HD21 LEU A 655 -13.256 -1.120 3.687 1.00 0.43 H new ATOM 0 HD22 LEU A 655 -13.460 0.065 2.375 1.00 0.43 H new ATOM 0 HD23 LEU A 655 -13.716 -1.667 2.057 1.00 0.43 H new ATOM 714 N LEU A 656 -11.202 -0.650 -2.079 1.00 0.17 N ATOM 715 CA LEU A 656 -11.207 -0.026 -3.400 1.00 0.16 C ATOM 716 C LEU A 656 -11.433 -1.056 -4.498 1.00 0.18 C ATOM 717 O LEU A 656 -11.581 -2.250 -4.236 1.00 0.31 O ATOM 718 CB LEU A 656 -9.895 0.720 -3.683 1.00 0.16 C ATOM 719 CG LEU A 656 -9.686 2.045 -2.938 1.00 0.19 C ATOM 720 CD1 LEU A 656 -10.858 2.985 -3.168 1.00 0.22 C ATOM 721 CD2 LEU A 656 -9.463 1.813 -1.450 1.00 0.19 C ATOM 0 H LEU A 656 -10.299 -0.635 -1.605 1.00 0.17 H new ATOM 0 HA LEU A 656 -12.029 0.690 -3.398 1.00 0.16 H new ATOM 0 HB2 LEU A 656 -9.066 0.056 -3.438 1.00 0.16 H new ATOM 0 HB3 LEU A 656 -9.839 0.918 -4.753 1.00 0.16 H new ATOM 0 HG LEU A 656 -8.788 2.514 -3.340 1.00 0.19 H new ATOM 0 HD11 LEU A 656 -10.687 3.918 -2.630 1.00 0.22 H new ATOM 0 HD12 LEU A 656 -10.954 3.193 -4.234 1.00 0.22 H new ATOM 0 HD13 LEU A 656 -11.774 2.519 -2.805 1.00 0.22 H new ATOM 0 HD21 LEU A 656 -9.318 2.771 -0.950 1.00 0.19 H new ATOM 0 HD22 LEU A 656 -10.332 1.310 -1.026 1.00 0.19 H new ATOM 0 HD23 LEU A 656 -8.579 1.192 -1.307 1.00 0.19 H new ATOM 733 N ASN A 657 -11.454 -0.569 -5.732 1.00 0.19 N ATOM 734 CA ASN A 657 -11.645 -1.411 -6.903 1.00 0.20 C ATOM 735 C ASN A 657 -10.300 -1.639 -7.593 1.00 0.19 C ATOM 736 O ASN A 657 -9.323 -0.968 -7.265 1.00 0.18 O ATOM 737 CB ASN A 657 -12.631 -0.732 -7.858 1.00 0.25 C ATOM 738 CG ASN A 657 -13.950 -0.406 -7.186 1.00 0.67 C ATOM 739 OD1 ASN A 657 -14.928 -1.141 -7.323 1.00 1.76 O ATOM 740 ND2 ASN A 657 -13.978 0.694 -6.441 1.00 0.48 N ATOM 0 H ASN A 657 -11.339 0.421 -5.948 1.00 0.19 H new ATOM 0 HA ASN A 657 -12.051 -2.377 -6.604 1.00 0.20 H new ATOM 0 HB2 ASN A 657 -12.186 0.185 -8.245 1.00 0.25 H new ATOM 0 HB3 ASN A 657 -12.812 -1.383 -8.713 1.00 0.25 H new ATOM 0 HD21 ASN A 657 -14.834 0.959 -5.954 1.00 0.48 H new ATOM 0 HD22 ASN A 657 -13.143 1.274 -6.356 1.00 0.48 H new ATOM 747 N PRO A 658 -10.214 -2.587 -8.551 1.00 0.23 N ATOM 748 CA PRO A 658 -8.962 -2.868 -9.271 1.00 0.27 C ATOM 749 C PRO A 658 -8.342 -1.616 -9.891 1.00 0.26 C ATOM 750 O PRO A 658 -7.222 -1.656 -10.400 1.00 0.30 O ATOM 751 CB PRO A 658 -9.385 -3.855 -10.370 1.00 0.31 C ATOM 752 CG PRO A 658 -10.874 -3.785 -10.409 1.00 0.48 C ATOM 753 CD PRO A 658 -11.299 -3.465 -9.009 1.00 0.27 C ATOM 0 HA PRO A 658 -8.197 -3.259 -8.600 1.00 0.27 H new ATOM 0 HB2 PRO A 658 -8.953 -3.581 -11.332 1.00 0.31 H new ATOM 0 HB3 PRO A 658 -9.044 -4.865 -10.144 1.00 0.31 H new ATOM 0 HG2 PRO A 658 -11.212 -3.018 -11.106 1.00 0.48 H new ATOM 0 HG3 PRO A 658 -11.302 -4.730 -10.742 1.00 0.48 H new ATOM 0 HD2 PRO A 658 -12.267 -2.965 -8.981 1.00 0.27 H new ATOM 0 HD3 PRO A 658 -11.385 -4.361 -8.394 1.00 0.27 H new ATOM 761 N LYS A 659 -9.073 -0.504 -9.843 1.00 0.24 N ATOM 762 CA LYS A 659 -8.588 0.757 -10.395 1.00 0.26 C ATOM 763 C LYS A 659 -7.949 1.598 -9.296 1.00 0.24 C ATOM 764 O LYS A 659 -6.759 1.927 -9.355 1.00 0.25 O ATOM 765 CB LYS A 659 -9.733 1.537 -11.051 1.00 0.29 C ATOM 766 CG LYS A 659 -10.354 0.832 -12.249 1.00 1.19 C ATOM 767 CD LYS A 659 -11.284 -0.294 -11.821 1.00 1.90 C ATOM 768 CE LYS A 659 -11.940 -0.959 -13.019 1.00 2.45 C ATOM 769 NZ LYS A 659 -10.936 -1.544 -13.950 1.00 2.98 N ATOM 0 H LYS A 659 -10.003 -0.452 -9.427 1.00 0.24 H new ATOM 0 HA LYS A 659 -7.840 0.534 -11.156 1.00 0.26 H new ATOM 0 HB2 LYS A 659 -10.509 1.719 -10.307 1.00 0.29 H new ATOM 0 HB3 LYS A 659 -9.361 2.511 -11.368 1.00 0.29 H new ATOM 0 HG2 LYS A 659 -10.909 1.554 -12.848 1.00 1.19 H new ATOM 0 HG3 LYS A 659 -9.564 0.430 -12.884 1.00 1.19 H new ATOM 0 HD2 LYS A 659 -10.722 -1.036 -11.254 1.00 1.90 H new ATOM 0 HD3 LYS A 659 -12.053 0.100 -11.156 1.00 1.90 H new ATOM 0 HE2 LYS A 659 -12.615 -1.742 -12.674 1.00 2.45 H new ATOM 0 HE3 LYS A 659 -12.547 -0.228 -13.553 1.00 2.45 H new ATOM 0 HZ1 LYS A 659 -11.417 -2.157 -14.639 1.00 2.98 H new ATOM 0 HZ2 LYS A 659 -10.442 -0.779 -14.453 1.00 2.98 H new ATOM 0 HZ3 LYS A 659 -10.247 -2.105 -13.410 1.00 2.98 H new ATOM 783 N GLU A 660 -8.748 1.942 -8.292 1.00 0.23 N ATOM 784 CA GLU A 660 -8.258 2.725 -7.169 1.00 0.21 C ATOM 785 C GLU A 660 -7.168 1.953 -6.444 1.00 0.21 C ATOM 786 O GLU A 660 -6.379 2.521 -5.691 1.00 0.21 O ATOM 787 CB GLU A 660 -9.395 3.056 -6.206 1.00 0.23 C ATOM 788 CG GLU A 660 -10.495 3.891 -6.825 1.00 0.26 C ATOM 789 CD GLU A 660 -11.754 3.093 -7.101 1.00 1.11 C ATOM 790 OE1 GLU A 660 -11.800 2.397 -8.137 1.00 1.47 O ATOM 791 OE2 GLU A 660 -12.694 3.162 -6.281 1.00 1.61 O ATOM 0 H GLU A 660 -9.735 1.691 -8.235 1.00 0.23 H new ATOM 0 HA GLU A 660 -7.847 3.661 -7.548 1.00 0.21 H new ATOM 0 HB2 GLU A 660 -9.824 2.127 -5.832 1.00 0.23 H new ATOM 0 HB3 GLU A 660 -8.988 3.588 -5.346 1.00 0.23 H new ATOM 0 HG2 GLU A 660 -10.734 4.720 -6.159 1.00 0.26 H new ATOM 0 HG3 GLU A 660 -10.134 4.326 -7.757 1.00 0.26 H new ATOM 798 N ARG A 661 -7.143 0.644 -6.667 1.00 0.23 N ATOM 799 CA ARG A 661 -6.139 -0.212 -6.056 1.00 0.25 C ATOM 800 C ARG A 661 -4.813 -0.061 -6.784 1.00 0.23 C ATOM 801 O ARG A 661 -3.744 -0.254 -6.204 1.00 0.28 O ATOM 802 CB ARG A 661 -6.587 -1.674 -6.085 1.00 0.31 C ATOM 803 CG ARG A 661 -5.945 -2.533 -5.020 1.00 0.89 C ATOM 804 CD ARG A 661 -6.789 -2.568 -3.766 1.00 0.68 C ATOM 805 NE ARG A 661 -7.093 -1.228 -3.270 1.00 1.40 N ATOM 806 CZ ARG A 661 -6.171 -0.353 -2.875 1.00 1.87 C ATOM 807 NH1 ARG A 661 -4.881 -0.658 -2.948 1.00 2.10 N ATOM 808 NH2 ARG A 661 -6.539 0.834 -2.421 1.00 2.77 N ATOM 0 H ARG A 661 -7.807 0.155 -7.267 1.00 0.23 H new ATOM 0 HA ARG A 661 -6.013 0.091 -5.017 1.00 0.25 H new ATOM 0 HB2 ARG A 661 -7.670 -1.714 -5.966 1.00 0.31 H new ATOM 0 HB3 ARG A 661 -6.358 -2.095 -7.064 1.00 0.31 H new ATOM 0 HG2 ARG A 661 -5.809 -3.546 -5.399 1.00 0.89 H new ATOM 0 HG3 ARG A 661 -4.954 -2.145 -4.784 1.00 0.89 H new ATOM 0 HD2 ARG A 661 -7.719 -3.098 -3.970 1.00 0.68 H new ATOM 0 HD3 ARG A 661 -6.265 -3.130 -2.993 1.00 0.68 H new ATOM 0 HE ARG A 661 -8.072 -0.946 -3.224 1.00 1.40 H new ATOM 0 HH11 ARG A 661 -4.592 -1.567 -3.308 1.00 2.10 H new ATOM 0 HH12 ARG A 661 -4.179 0.017 -2.644 1.00 2.10 H new ATOM 0 HH21 ARG A 661 -7.528 1.078 -2.374 1.00 2.77 H new ATOM 0 HH22 ARG A 661 -5.833 1.505 -2.118 1.00 2.77 H new ATOM 822 N LYS A 662 -4.895 0.288 -8.063 1.00 0.21 N ATOM 823 CA LYS A 662 -3.707 0.483 -8.881 1.00 0.25 C ATOM 824 C LYS A 662 -3.003 1.778 -8.492 1.00 0.24 C ATOM 825 O LYS A 662 -1.776 1.835 -8.438 1.00 0.31 O ATOM 826 CB LYS A 662 -4.081 0.505 -10.366 1.00 0.28 C ATOM 827 CG LYS A 662 -2.912 0.813 -11.290 1.00 0.74 C ATOM 828 CD LYS A 662 -2.794 2.304 -11.563 1.00 1.40 C ATOM 829 CE LYS A 662 -1.356 2.781 -11.442 1.00 1.78 C ATOM 830 NZ LYS A 662 -0.447 2.039 -12.358 1.00 2.56 N ATOM 0 H LYS A 662 -5.775 0.442 -8.555 1.00 0.21 H new ATOM 0 HA LYS A 662 -3.025 -0.349 -8.707 1.00 0.25 H new ATOM 0 HB2 LYS A 662 -4.503 -0.462 -10.639 1.00 0.28 H new ATOM 0 HB3 LYS A 662 -4.862 1.249 -10.523 1.00 0.28 H new ATOM 0 HG2 LYS A 662 -1.987 0.450 -10.841 1.00 0.74 H new ATOM 0 HG3 LYS A 662 -3.041 0.279 -12.231 1.00 0.74 H new ATOM 0 HD2 LYS A 662 -3.168 2.522 -12.563 1.00 1.40 H new ATOM 0 HD3 LYS A 662 -3.421 2.854 -10.861 1.00 1.40 H new ATOM 0 HE2 LYS A 662 -1.307 3.847 -11.666 1.00 1.78 H new ATOM 0 HE3 LYS A 662 -1.017 2.656 -10.414 1.00 1.78 H new ATOM 0 HZ1 LYS A 662 0.341 2.656 -12.639 1.00 2.56 H new ATOM 0 HZ2 LYS A 662 -0.073 1.200 -11.871 1.00 2.56 H new ATOM 0 HZ3 LYS A 662 -0.974 1.742 -13.204 1.00 2.56 H new ATOM 844 N GLN A 663 -3.789 2.815 -8.216 1.00 0.21 N ATOM 845 CA GLN A 663 -3.237 4.104 -7.830 1.00 0.23 C ATOM 846 C GLN A 663 -2.679 4.035 -6.415 1.00 0.16 C ATOM 847 O GLN A 663 -1.620 4.576 -6.137 1.00 0.21 O ATOM 848 CB GLN A 663 -4.306 5.198 -7.924 1.00 0.33 C ATOM 849 CG GLN A 663 -5.420 5.044 -6.901 1.00 0.62 C ATOM 850 CD GLN A 663 -6.469 6.135 -6.991 1.00 0.57 C ATOM 851 OE1 GLN A 663 -7.684 5.816 -6.556 1.00 1.12 O flip ATOM 852 NE2 GLN A 663 -6.190 7.251 -7.432 1.00 0.48 N flip ATOM 0 H GLN A 663 -4.808 2.785 -8.253 1.00 0.21 H new ATOM 0 HA GLN A 663 -2.427 4.352 -8.516 1.00 0.23 H new ATOM 0 HB2 GLN A 663 -3.832 6.171 -7.791 1.00 0.33 H new ATOM 0 HB3 GLN A 663 -4.738 5.188 -8.925 1.00 0.33 H new ATOM 0 HG2 GLN A 663 -5.900 4.075 -7.039 1.00 0.62 H new ATOM 0 HG3 GLN A 663 -4.988 5.046 -5.900 1.00 0.62 H new ATOM 0 HE21 GLN A 663 -5.243 7.450 -7.755 1.00 0.48 H new ATOM 0 HE22 GLN A 663 -6.906 7.976 -7.474 1.00 0.48 H new ATOM 861 N VAL A 664 -3.396 3.350 -5.531 1.00 0.15 N ATOM 862 CA VAL A 664 -2.973 3.212 -4.142 1.00 0.13 C ATOM 863 C VAL A 664 -1.703 2.374 -4.032 1.00 0.11 C ATOM 864 O VAL A 664 -0.761 2.754 -3.337 1.00 0.16 O ATOM 865 CB VAL A 664 -4.088 2.586 -3.282 1.00 0.19 C ATOM 866 CG1 VAL A 664 -3.556 2.151 -1.923 1.00 0.35 C ATOM 867 CG2 VAL A 664 -5.234 3.567 -3.115 1.00 0.16 C ATOM 0 H VAL A 664 -4.274 2.881 -5.752 1.00 0.15 H new ATOM 0 HA VAL A 664 -2.762 4.214 -3.767 1.00 0.13 H new ATOM 0 HB VAL A 664 -4.456 1.698 -3.796 1.00 0.19 H new ATOM 0 HG11 VAL A 664 -4.365 1.713 -1.339 1.00 0.35 H new ATOM 0 HG12 VAL A 664 -2.767 1.412 -2.061 1.00 0.35 H new ATOM 0 HG13 VAL A 664 -3.155 3.016 -1.395 1.00 0.35 H new ATOM 0 HG21 VAL A 664 -6.016 3.113 -2.506 1.00 0.16 H new ATOM 0 HG22 VAL A 664 -4.871 4.471 -2.625 1.00 0.16 H new ATOM 0 HG23 VAL A 664 -5.640 3.823 -4.094 1.00 0.16 H new ATOM 877 N PHE A 665 -1.681 1.239 -4.720 1.00 0.17 N ATOM 878 CA PHE A 665 -0.521 0.355 -4.693 1.00 0.19 C ATOM 879 C PHE A 665 0.696 1.026 -5.321 1.00 0.17 C ATOM 880 O PHE A 665 1.792 0.967 -4.772 1.00 0.20 O ATOM 881 CB PHE A 665 -0.832 -0.958 -5.416 1.00 0.26 C ATOM 882 CG PHE A 665 0.342 -1.895 -5.503 1.00 0.34 C ATOM 883 CD1 PHE A 665 1.000 -2.315 -4.357 1.00 0.44 C ATOM 884 CD2 PHE A 665 0.787 -2.357 -6.732 1.00 0.48 C ATOM 885 CE1 PHE A 665 2.077 -3.177 -4.435 1.00 0.61 C ATOM 886 CE2 PHE A 665 1.863 -3.220 -6.816 1.00 0.65 C ATOM 887 CZ PHE A 665 2.509 -3.630 -5.666 1.00 0.71 C ATOM 0 H PHE A 665 -2.451 0.909 -5.302 1.00 0.17 H new ATOM 0 HA PHE A 665 -0.290 0.137 -3.650 1.00 0.19 H new ATOM 0 HB2 PHE A 665 -1.650 -1.461 -4.900 1.00 0.26 H new ATOM 0 HB3 PHE A 665 -1.181 -0.733 -6.424 1.00 0.26 H new ATOM 0 HD1 PHE A 665 0.667 -1.964 -3.392 1.00 0.44 H new ATOM 0 HD2 PHE A 665 0.287 -2.039 -7.635 1.00 0.48 H new ATOM 0 HE1 PHE A 665 2.580 -3.496 -3.534 1.00 0.61 H new ATOM 0 HE2 PHE A 665 2.198 -3.574 -7.780 1.00 0.65 H new ATOM 0 HZ PHE A 665 3.351 -4.304 -5.729 1.00 0.71 H new ATOM 897 N ASP A 666 0.499 1.673 -6.467 1.00 0.19 N ATOM 898 CA ASP A 666 1.593 2.346 -7.160 1.00 0.19 C ATOM 899 C ASP A 666 2.068 3.565 -6.377 1.00 0.18 C ATOM 900 O ASP A 666 3.225 3.643 -5.969 1.00 0.29 O ATOM 901 CB ASP A 666 1.159 2.766 -8.565 1.00 0.22 C ATOM 902 CG ASP A 666 1.243 1.624 -9.561 1.00 0.91 C ATOM 903 OD1 ASP A 666 0.334 0.767 -9.562 1.00 1.85 O ATOM 904 OD2 ASP A 666 2.220 1.585 -10.337 1.00 0.98 O ATOM 0 H ASP A 666 -0.405 1.745 -6.934 1.00 0.19 H new ATOM 0 HA ASP A 666 2.422 1.642 -7.240 1.00 0.19 H new ATOM 0 HB2 ASP A 666 0.136 3.140 -8.530 1.00 0.22 H new ATOM 0 HB3 ASP A 666 1.787 3.589 -8.906 1.00 0.22 H new ATOM 909 N GLN A 667 1.161 4.510 -6.169 1.00 0.16 N ATOM 910 CA GLN A 667 1.466 5.731 -5.438 1.00 0.14 C ATOM 911 C GLN A 667 2.164 5.431 -4.116 1.00 0.13 C ATOM 912 O GLN A 667 2.986 6.221 -3.657 1.00 0.15 O ATOM 913 CB GLN A 667 0.183 6.523 -5.184 1.00 0.15 C ATOM 914 CG GLN A 667 -0.269 7.341 -6.379 1.00 0.20 C ATOM 915 CD GLN A 667 0.578 8.581 -6.596 1.00 0.29 C ATOM 916 OE1 GLN A 667 0.289 9.646 -6.053 1.00 1.05 O ATOM 917 NE2 GLN A 667 1.628 8.446 -7.397 1.00 1.16 N ATOM 0 H GLN A 667 0.198 4.452 -6.501 1.00 0.16 H new ATOM 0 HA GLN A 667 2.145 6.326 -6.048 1.00 0.14 H new ATOM 0 HB2 GLN A 667 -0.612 5.832 -4.905 1.00 0.15 H new ATOM 0 HB3 GLN A 667 0.338 7.189 -4.335 1.00 0.15 H new ATOM 0 HG2 GLN A 667 -0.232 6.720 -7.274 1.00 0.20 H new ATOM 0 HG3 GLN A 667 -1.309 7.637 -6.239 1.00 0.20 H new ATOM 0 HE21 GLN A 667 1.829 7.543 -7.826 1.00 1.16 H new ATOM 0 HE22 GLN A 667 2.233 9.245 -7.583 1.00 1.16 H new ATOM 926 N TYR A 668 1.852 4.283 -3.517 1.00 0.13 N ATOM 927 CA TYR A 668 2.453 3.901 -2.253 1.00 0.14 C ATOM 928 C TYR A 668 3.860 3.374 -2.468 1.00 0.14 C ATOM 929 O TYR A 668 4.823 3.919 -1.937 1.00 0.17 O ATOM 930 CB TYR A 668 1.604 2.832 -1.568 1.00 0.17 C ATOM 931 CG TYR A 668 2.291 2.172 -0.397 1.00 0.20 C ATOM 932 CD1 TYR A 668 2.290 2.774 0.852 1.00 0.35 C ATOM 933 CD2 TYR A 668 2.934 0.951 -0.539 1.00 0.27 C ATOM 934 CE1 TYR A 668 2.910 2.180 1.929 1.00 0.39 C ATOM 935 CE2 TYR A 668 3.557 0.347 0.536 1.00 0.30 C ATOM 936 CZ TYR A 668 3.568 0.946 1.743 1.00 0.30 C ATOM 937 OH TYR A 668 4.162 0.370 2.842 1.00 0.36 O ATOM 0 H TYR A 668 1.187 3.606 -3.891 1.00 0.13 H new ATOM 0 HA TYR A 668 2.502 4.785 -1.617 1.00 0.14 H new ATOM 0 HB2 TYR A 668 0.673 3.284 -1.225 1.00 0.17 H new ATOM 0 HB3 TYR A 668 1.337 2.069 -2.299 1.00 0.17 H new ATOM 0 HD1 TYR A 668 1.795 3.725 0.983 1.00 0.35 H new ATOM 0 HD2 TYR A 668 2.948 0.466 -1.504 1.00 0.27 H new ATOM 0 HE1 TYR A 668 2.893 2.651 2.901 1.00 0.39 H new ATOM 0 HE2 TYR A 668 4.038 -0.611 0.408 1.00 0.30 H new ATOM 0 HH TYR A 668 4.580 -0.477 2.581 1.00 0.36 H new ATOM 947 N VAL A 669 3.969 2.312 -3.256 1.00 0.14 N ATOM 948 CA VAL A 669 5.257 1.698 -3.534 1.00 0.16 C ATOM 949 C VAL A 669 6.253 2.705 -4.103 1.00 0.16 C ATOM 950 O VAL A 669 7.461 2.493 -4.038 1.00 0.21 O ATOM 951 CB VAL A 669 5.122 0.518 -4.513 1.00 0.18 C ATOM 952 CG1 VAL A 669 4.222 -0.562 -3.934 1.00 0.22 C ATOM 953 CG2 VAL A 669 4.605 0.989 -5.864 1.00 0.18 C ATOM 0 H VAL A 669 3.178 1.859 -3.714 1.00 0.14 H new ATOM 0 HA VAL A 669 5.632 1.330 -2.579 1.00 0.16 H new ATOM 0 HB VAL A 669 6.112 0.089 -4.664 1.00 0.18 H new ATOM 0 HG11 VAL A 669 4.141 -1.386 -4.643 1.00 0.22 H new ATOM 0 HG12 VAL A 669 4.647 -0.928 -2.999 1.00 0.22 H new ATOM 0 HG13 VAL A 669 3.232 -0.147 -3.744 1.00 0.22 H new ATOM 0 HG21 VAL A 669 4.518 0.137 -6.538 1.00 0.18 H new ATOM 0 HG22 VAL A 669 3.627 1.452 -5.738 1.00 0.18 H new ATOM 0 HG23 VAL A 669 5.299 1.716 -6.286 1.00 0.18 H new ATOM 963 N LYS A 670 5.744 3.802 -4.656 1.00 0.15 N ATOM 964 CA LYS A 670 6.606 4.827 -5.234 1.00 0.17 C ATOM 965 C LYS A 670 7.141 5.770 -4.169 1.00 0.18 C ATOM 966 O LYS A 670 8.338 5.783 -3.883 1.00 0.23 O ATOM 967 CB LYS A 670 5.857 5.632 -6.293 1.00 0.20 C ATOM 968 CG LYS A 670 5.548 4.830 -7.543 1.00 0.73 C ATOM 969 CD LYS A 670 5.102 5.715 -8.681 1.00 1.01 C ATOM 970 CE LYS A 670 4.746 4.904 -9.916 1.00 1.79 C ATOM 971 NZ LYS A 670 4.315 5.772 -11.047 1.00 2.41 N ATOM 0 H LYS A 670 4.746 4.003 -4.716 1.00 0.15 H new ATOM 0 HA LYS A 670 7.447 4.314 -5.699 1.00 0.17 H new ATOM 0 HB2 LYS A 670 4.925 6.003 -5.867 1.00 0.20 H new ATOM 0 HB3 LYS A 670 6.452 6.504 -6.566 1.00 0.20 H new ATOM 0 HG2 LYS A 670 6.434 4.270 -7.844 1.00 0.73 H new ATOM 0 HG3 LYS A 670 4.769 4.100 -7.323 1.00 0.73 H new ATOM 0 HD2 LYS A 670 4.238 6.302 -8.369 1.00 1.01 H new ATOM 0 HD3 LYS A 670 5.895 6.421 -8.925 1.00 1.01 H new ATOM 0 HE2 LYS A 670 5.608 4.311 -10.222 1.00 1.79 H new ATOM 0 HE3 LYS A 670 3.948 4.203 -9.672 1.00 1.79 H new ATOM 0 HZ1 LYS A 670 4.081 5.180 -11.869 1.00 2.41 H new ATOM 0 HZ2 LYS A 670 3.477 6.319 -10.765 1.00 2.41 H new ATOM 0 HZ3 LYS A 670 5.086 6.424 -11.298 1.00 2.41 H new ATOM 985 N THR A 671 6.249 6.560 -3.586 1.00 0.17 N ATOM 986 CA THR A 671 6.645 7.517 -2.560 1.00 0.21 C ATOM 987 C THR A 671 7.317 6.818 -1.380 1.00 0.23 C ATOM 988 O THR A 671 8.175 7.395 -0.710 1.00 0.31 O ATOM 989 CB THR A 671 5.441 8.326 -2.050 1.00 0.24 C ATOM 990 OG1 THR A 671 5.868 9.282 -1.072 1.00 0.31 O ATOM 991 CG2 THR A 671 4.396 7.405 -1.442 1.00 0.23 C ATOM 0 H THR A 671 5.253 6.558 -3.804 1.00 0.17 H new ATOM 0 HA THR A 671 7.358 8.199 -3.024 1.00 0.21 H new ATOM 0 HB THR A 671 4.997 8.850 -2.897 1.00 0.24 H new ATOM 0 HG1 THR A 671 5.094 9.793 -0.755 1.00 0.31 H new ATOM 0 HG21 THR A 671 3.552 7.996 -1.087 1.00 0.23 H new ATOM 0 HG22 THR A 671 4.052 6.698 -2.196 1.00 0.23 H new ATOM 0 HG23 THR A 671 4.834 6.860 -0.606 1.00 0.23 H new ATOM 999 N ARG A 672 6.927 5.570 -1.137 1.00 0.25 N ATOM 1000 CA ARG A 672 7.485 4.797 -0.032 1.00 0.31 C ATOM 1001 C ARG A 672 8.879 4.286 -0.367 1.00 0.32 C ATOM 1002 O ARG A 672 9.805 4.444 0.424 1.00 0.43 O ATOM 1003 CB ARG A 672 6.576 3.616 0.316 1.00 0.33 C ATOM 1004 CG ARG A 672 6.995 2.879 1.576 1.00 0.41 C ATOM 1005 CD ARG A 672 6.368 3.496 2.815 1.00 0.65 C ATOM 1006 NE ARG A 672 6.726 4.905 2.967 1.00 1.58 N ATOM 1007 CZ ARG A 672 5.839 5.895 2.976 1.00 2.28 C ATOM 1008 NH1 ARG A 672 4.547 5.637 2.831 1.00 2.40 N ATOM 1009 NH2 ARG A 672 6.246 7.148 3.129 1.00 3.34 N ATOM 0 H ARG A 672 6.228 5.073 -1.689 1.00 0.25 H new ATOM 0 HA ARG A 672 7.554 5.461 0.830 1.00 0.31 H new ATOM 0 HB2 ARG A 672 5.555 3.978 0.439 1.00 0.33 H new ATOM 0 HB3 ARG A 672 6.568 2.916 -0.519 1.00 0.33 H new ATOM 0 HG2 ARG A 672 6.702 1.832 1.501 1.00 0.41 H new ATOM 0 HG3 ARG A 672 8.081 2.900 1.667 1.00 0.41 H new ATOM 0 HD2 ARG A 672 5.284 3.402 2.758 1.00 0.65 H new ATOM 0 HD3 ARG A 672 6.690 2.943 3.698 1.00 0.65 H new ATOM 0 HE ARG A 672 7.712 5.142 3.072 1.00 1.58 H new ATOM 0 HH11 ARG A 672 4.229 4.675 2.712 1.00 2.40 H new ATOM 0 HH12 ARG A 672 3.871 6.400 2.839 1.00 2.40 H new ATOM 0 HH21 ARG A 672 7.239 7.352 3.240 1.00 3.34 H new ATOM 0 HH22 ARG A 672 5.566 7.908 3.136 1.00 3.34 H new ATOM 1023 N ALA A 673 9.029 3.666 -1.536 1.00 0.28 N ATOM 1024 CA ALA A 673 10.326 3.142 -1.943 1.00 0.33 C ATOM 1025 C ALA A 673 11.369 4.247 -1.961 1.00 0.40 C ATOM 1026 O ALA A 673 12.488 4.062 -1.496 1.00 0.56 O ATOM 1027 CB ALA A 673 10.239 2.484 -3.311 1.00 0.35 C ATOM 0 H ALA A 673 8.277 3.517 -2.209 1.00 0.28 H new ATOM 0 HA ALA A 673 10.627 2.389 -1.215 1.00 0.33 H new ATOM 0 HB1 ALA A 673 11.219 2.101 -3.593 1.00 0.35 H new ATOM 0 HB2 ALA A 673 9.524 1.662 -3.274 1.00 0.35 H new ATOM 0 HB3 ALA A 673 9.911 3.218 -4.047 1.00 0.35 H new ATOM 1033 N GLU A 674 10.984 5.397 -2.495 1.00 0.35 N ATOM 1034 CA GLU A 674 11.880 6.540 -2.586 1.00 0.43 C ATOM 1035 C GLU A 674 12.297 7.042 -1.204 1.00 0.48 C ATOM 1036 O GLU A 674 13.466 7.354 -0.978 1.00 0.60 O ATOM 1037 CB GLU A 674 11.204 7.668 -3.369 1.00 0.47 C ATOM 1038 CG GLU A 674 10.917 7.312 -4.819 1.00 0.58 C ATOM 1039 CD GLU A 674 12.181 7.113 -5.633 1.00 0.71 C ATOM 1040 OE1 GLU A 674 12.682 5.969 -5.682 1.00 0.77 O ATOM 1041 OE2 GLU A 674 12.669 8.099 -6.223 1.00 0.83 O ATOM 0 H GLU A 674 10.052 5.563 -2.874 1.00 0.35 H new ATOM 0 HA GLU A 674 12.781 6.218 -3.109 1.00 0.43 H new ATOM 0 HB2 GLU A 674 10.268 7.932 -2.876 1.00 0.47 H new ATOM 0 HB3 GLU A 674 11.840 8.552 -3.339 1.00 0.47 H new ATOM 0 HG2 GLU A 674 10.320 6.401 -4.854 1.00 0.58 H new ATOM 0 HG3 GLU A 674 10.319 8.103 -5.272 1.00 0.58 H new