USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 30 ASN : amide:sc= -0.24 K(o=0.76,f=-0.36) USER MOD Set 1.2: A 34 ASN : amide:sc= 0.996 K(o=0.76,f=-0.16) USER MOD Set 2.1: A 11 MET CE :methyl -118:sc= -17.8! (180deg=-20.6!) USER MOD Set 2.2: A 31 TYR OH : rot 30:sc= -2.93 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.203 X(o=0.2,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= -0.0594 (180deg=-0.305) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -120:sc= 0.0867 USER MOD Single : A 38 MET CE :methyl -137:sc= -0.878 (180deg=-1.68!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.948 K(o=-0.95,f=-3.6!) USER MOD Single : A 45 GLN :FLIP amide:sc= -0.704 F(o=-1.3,f=-0.7) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0598) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.295 -6.506 -7.202 1.00 0.00 N ATOM 45 CA GLU A 5 2.344 -5.813 -7.941 1.00 0.00 C ATOM 46 C GLU A 5 1.800 -4.549 -8.596 1.00 0.00 C ATOM 47 O GLU A 5 2.438 -3.497 -8.566 1.00 0.00 O ATOM 48 CB GLU A 5 2.942 -6.736 -9.004 1.00 0.00 C ATOM 49 CG GLU A 5 1.908 -7.323 -9.952 1.00 0.00 C ATOM 50 CD GLU A 5 2.429 -8.529 -10.708 1.00 0.00 C ATOM 51 OE1 GLU A 5 3.368 -8.364 -11.515 1.00 0.00 O ATOM 52 OE2 GLU A 5 1.900 -9.640 -10.492 1.00 0.00 O ATOM 0 HA GLU A 5 3.125 -5.529 -7.236 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.679 -6.180 -9.583 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.473 -7.550 -8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.022 -7.609 -9.385 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.598 -6.558 -10.664 1.00 0.00 H new ATOM 59 N ASP A 6 0.613 -4.659 -9.185 1.00 0.00 N ATOM 60 CA ASP A 6 -0.020 -3.523 -9.845 1.00 0.00 C ATOM 61 C ASP A 6 -0.311 -2.413 -8.842 1.00 0.00 C ATOM 62 O ASP A 6 -0.192 -1.229 -9.159 1.00 0.00 O ATOM 63 CB ASP A 6 -1.315 -3.961 -10.530 1.00 0.00 C ATOM 64 CG ASP A 6 -1.926 -2.858 -11.372 1.00 0.00 C ATOM 65 OD1 ASP A 6 -2.281 -3.129 -12.538 1.00 0.00 O ATOM 66 OD2 ASP A 6 -2.050 -1.723 -10.864 1.00 0.00 O ATOM 0 H ASP A 6 0.071 -5.522 -9.219 1.00 0.00 H new ATOM 0 HA ASP A 6 0.667 -3.139 -10.599 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.114 -4.827 -11.161 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.034 -4.277 -9.774 1.00 0.00 H new ATOM 71 N ILE A 7 -0.689 -2.804 -7.630 1.00 0.00 N ATOM 72 CA ILE A 7 -0.994 -1.843 -6.578 1.00 0.00 C ATOM 73 C ILE A 7 0.265 -1.106 -6.134 1.00 0.00 C ATOM 74 O ILE A 7 0.251 0.112 -5.948 1.00 0.00 O ATOM 75 CB ILE A 7 -1.633 -2.538 -5.358 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.884 -3.309 -5.783 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.973 -1.521 -4.277 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.204 -4.485 -4.886 1.00 0.00 C ATOM 0 H ILE A 7 -0.791 -3.780 -7.352 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.704 -1.126 -6.990 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.912 -3.244 -4.946 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.735 -2.628 -5.793 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.751 -3.667 -6.804 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.423 -2.032 -3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.064 -1.013 -3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.677 -0.789 -4.674 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.103 -4.984 -5.248 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.370 -5.187 -4.895 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.370 -4.132 -3.868 1.00 0.00 H new ATOM 90 N LYS A 8 1.354 -1.850 -5.970 1.00 0.00 N ATOM 91 CA LYS A 8 2.621 -1.263 -5.553 1.00 0.00 C ATOM 92 C LYS A 8 3.157 -0.320 -6.624 1.00 0.00 C ATOM 93 O LYS A 8 3.648 0.768 -6.319 1.00 0.00 O ATOM 94 CB LYS A 8 3.646 -2.361 -5.261 1.00 0.00 C ATOM 95 CG LYS A 8 3.538 -2.933 -3.856 1.00 0.00 C ATOM 96 CD LYS A 8 3.724 -4.443 -3.849 1.00 0.00 C ATOM 97 CE LYS A 8 5.089 -4.837 -3.308 1.00 0.00 C ATOM 98 NZ LYS A 8 5.798 -5.778 -4.219 1.00 0.00 N ATOM 0 H LYS A 8 1.384 -2.859 -6.119 1.00 0.00 H new ATOM 0 HA LYS A 8 2.447 -0.690 -4.642 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.519 -3.167 -5.984 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.649 -1.959 -5.405 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.289 -2.471 -3.216 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.564 -2.684 -3.435 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.945 -4.903 -3.242 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.608 -4.829 -4.862 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.695 -3.942 -3.167 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.971 -5.300 -2.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.724 -6.022 -3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.232 -6.643 -4.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.934 -5.327 -5.146 1.00 0.00 H new ATOM 112 N ALA A 9 3.054 -0.741 -7.879 1.00 0.00 N ATOM 113 CA ALA A 9 3.524 0.067 -8.996 1.00 0.00 C ATOM 114 C ALA A 9 2.686 1.332 -9.144 1.00 0.00 C ATOM 115 O ALA A 9 3.214 2.409 -9.422 1.00 0.00 O ATOM 116 CB ALA A 9 3.496 -0.742 -10.284 1.00 0.00 C ATOM 0 H ALA A 9 2.649 -1.638 -8.148 1.00 0.00 H new ATOM 0 HA ALA A 9 4.553 0.364 -8.792 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.850 -0.124 -11.109 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.142 -1.614 -10.180 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.476 -1.068 -10.487 1.00 0.00 H new ATOM 122 N LYS A 10 1.377 1.194 -8.957 1.00 0.00 N ATOM 123 CA LYS A 10 0.469 2.329 -9.070 1.00 0.00 C ATOM 124 C LYS A 10 0.761 3.365 -7.990 1.00 0.00 C ATOM 125 O LYS A 10 0.863 4.560 -8.272 1.00 0.00 O ATOM 126 CB LYS A 10 -0.984 1.861 -8.966 1.00 0.00 C ATOM 127 CG LYS A 10 -1.996 2.989 -9.079 1.00 0.00 C ATOM 128 CD LYS A 10 -3.420 2.458 -9.136 1.00 0.00 C ATOM 129 CE LYS A 10 -3.986 2.529 -10.545 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.889 3.700 -10.723 1.00 0.00 N ATOM 0 H LYS A 10 0.923 0.310 -8.727 1.00 0.00 H new ATOM 0 HA LYS A 10 0.624 2.791 -10.045 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.178 1.130 -9.751 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.125 1.351 -8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.891 3.660 -8.226 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.790 3.576 -9.974 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.438 1.425 -8.787 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.051 3.034 -8.460 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.167 2.590 -11.262 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.534 1.612 -10.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.254 3.712 -11.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.684 3.630 -10.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.360 4.577 -10.540 1.00 0.00 H new ATOM 144 N MET A 11 0.905 2.900 -6.752 1.00 0.00 N ATOM 145 CA MET A 11 1.194 3.794 -5.638 1.00 0.00 C ATOM 146 C MET A 11 2.550 4.463 -5.836 1.00 0.00 C ATOM 147 O MET A 11 2.706 5.659 -5.590 1.00 0.00 O ATOM 148 CB MET A 11 1.169 3.027 -4.315 1.00 0.00 C ATOM 149 CG MET A 11 -0.178 2.392 -4.006 1.00 0.00 C ATOM 150 SD MET A 11 -0.020 0.820 -3.137 1.00 0.00 S ATOM 151 CE MET A 11 -1.373 0.940 -1.971 1.00 0.00 C ATOM 0 H MET A 11 0.827 1.915 -6.497 1.00 0.00 H new ATOM 0 HA MET A 11 0.425 4.565 -5.605 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.931 2.248 -4.341 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.436 3.706 -3.505 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.769 3.079 -3.401 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.724 2.235 -4.936 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.980 0.919 -0.954 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.911 1.874 -2.133 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.053 0.100 -2.115 1.00 0.00 H new ATOM 161 N GLN A 12 3.524 3.686 -6.299 1.00 0.00 N ATOM 162 CA GLN A 12 4.862 4.206 -6.548 1.00 0.00 C ATOM 163 C GLN A 12 4.813 5.286 -7.622 1.00 0.00 C ATOM 164 O GLN A 12 5.506 6.299 -7.531 1.00 0.00 O ATOM 165 CB GLN A 12 5.803 3.080 -6.979 1.00 0.00 C ATOM 166 CG GLN A 12 7.225 3.247 -6.469 1.00 0.00 C ATOM 167 CD GLN A 12 8.206 3.585 -7.574 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.989 2.739 -8.005 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.169 4.828 -8.039 1.00 0.00 N ATOM 0 H GLN A 12 3.411 2.694 -6.509 1.00 0.00 H new ATOM 0 HA GLN A 12 5.242 4.642 -5.624 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.407 2.130 -6.621 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.820 3.029 -8.068 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.247 4.035 -5.716 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.541 2.327 -5.977 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.503 5.497 -7.653 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.806 5.113 -8.783 1.00 0.00 H new ATOM 299 N PRO A 22 0.602 7.033 3.685 1.00 0.00 N ATOM 300 CA PRO A 22 0.602 7.159 5.146 1.00 0.00 C ATOM 301 C PRO A 22 1.861 6.574 5.778 1.00 0.00 C ATOM 302 O PRO A 22 2.618 5.854 5.127 1.00 0.00 O ATOM 303 CB PRO A 22 -0.632 6.360 5.582 1.00 0.00 C ATOM 304 CG PRO A 22 -1.494 6.288 4.369 1.00 0.00 C ATOM 305 CD PRO A 22 -0.554 6.262 3.199 1.00 0.00 C ATOM 0 HA PRO A 22 0.580 8.203 5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.355 5.364 5.929 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.150 6.852 6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.120 5.396 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.163 7.147 4.314 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.275 5.244 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.999 6.717 2.314 1.00 0.00 H new ATOM 313 N LYS A 23 2.077 6.889 7.050 1.00 0.00 N ATOM 314 CA LYS A 23 3.245 6.397 7.775 1.00 0.00 C ATOM 315 C LYS A 23 2.838 5.438 8.891 1.00 0.00 C ATOM 316 O LYS A 23 3.659 4.665 9.382 1.00 0.00 O ATOM 317 CB LYS A 23 4.052 7.564 8.356 1.00 0.00 C ATOM 318 CG LYS A 23 3.221 8.806 8.647 1.00 0.00 C ATOM 319 CD LYS A 23 2.258 8.580 9.805 1.00 0.00 C ATOM 320 CE LYS A 23 0.824 8.917 9.421 1.00 0.00 C ATOM 321 NZ LYS A 23 0.265 10.008 10.267 1.00 0.00 N ATOM 0 H LYS A 23 1.459 7.483 7.602 1.00 0.00 H new ATOM 0 HA LYS A 23 3.870 5.854 7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.533 7.237 9.278 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.847 7.826 7.658 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.883 9.640 8.881 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.659 9.085 7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.313 7.540 10.126 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.561 9.193 10.654 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.789 9.216 8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.203 8.027 9.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.713 10.208 9.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.274 9.713 11.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.842 10.866 10.154 1.00 0.00 H new ATOM 335 N VAL A 24 1.569 5.484 9.286 1.00 0.00 N ATOM 336 CA VAL A 24 1.070 4.606 10.335 1.00 0.00 C ATOM 337 C VAL A 24 0.428 3.365 9.726 1.00 0.00 C ATOM 338 O VAL A 24 -0.396 3.464 8.819 1.00 0.00 O ATOM 339 CB VAL A 24 0.049 5.325 11.243 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.556 4.359 12.254 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.704 6.500 11.952 1.00 0.00 C ATOM 0 H VAL A 24 0.871 6.118 8.896 1.00 0.00 H new ATOM 0 HA VAL A 24 1.922 4.313 10.948 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.757 5.704 10.615 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.272 4.890 12.881 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.064 3.552 11.727 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.235 3.943 12.878 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.029 6.996 12.588 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.531 6.140 12.564 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.080 7.207 11.213 1.00 0.00 H new ATOM 351 N GLU A 25 0.824 2.198 10.222 1.00 0.00 N ATOM 352 CA GLU A 25 0.305 0.926 9.724 1.00 0.00 C ATOM 353 C GLU A 25 -1.212 0.959 9.530 1.00 0.00 C ATOM 354 O GLU A 25 -1.721 0.496 8.510 1.00 0.00 O ATOM 355 CB GLU A 25 0.679 -0.204 10.684 1.00 0.00 C ATOM 356 CG GLU A 25 0.304 -1.586 10.175 1.00 0.00 C ATOM 357 CD GLU A 25 0.891 -2.699 11.022 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.060 -3.071 10.785 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.183 -3.196 11.922 1.00 0.00 O ATOM 0 H GLU A 25 1.507 2.105 10.974 1.00 0.00 H new ATOM 0 HA GLU A 25 0.759 0.749 8.749 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.753 -0.173 10.867 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.187 -0.033 11.642 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.782 -1.681 10.159 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.649 -1.696 9.147 1.00 0.00 H new ATOM 366 N ALA A 26 -1.931 1.490 10.513 1.00 0.00 N ATOM 367 CA ALA A 26 -3.388 1.552 10.437 1.00 0.00 C ATOM 368 C ALA A 26 -3.863 2.487 9.327 1.00 0.00 C ATOM 369 O ALA A 26 -4.842 2.194 8.637 1.00 0.00 O ATOM 370 CB ALA A 26 -3.960 1.996 11.774 1.00 0.00 C ATOM 0 H ALA A 26 -1.533 1.882 11.367 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.749 0.551 10.200 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.047 2.040 11.708 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.671 1.284 12.548 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.572 2.983 12.026 1.00 0.00 H new ATOM 376 N LYS A 27 -3.165 3.603 9.146 1.00 0.00 N ATOM 377 CA LYS A 27 -3.533 4.559 8.107 1.00 0.00 C ATOM 378 C LYS A 27 -3.162 4.013 6.737 1.00 0.00 C ATOM 379 O LYS A 27 -3.874 4.223 5.750 1.00 0.00 O ATOM 380 CB LYS A 27 -2.839 5.901 8.346 1.00 0.00 C ATOM 381 CG LYS A 27 -3.548 6.781 9.363 1.00 0.00 C ATOM 382 CD LYS A 27 -2.641 7.890 9.869 1.00 0.00 C ATOM 383 CE LYS A 27 -3.295 8.676 10.994 1.00 0.00 C ATOM 384 NZ LYS A 27 -4.675 9.109 10.640 1.00 0.00 N ATOM 0 H LYS A 27 -2.349 3.867 9.699 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.611 4.714 8.144 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.819 5.718 8.685 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.769 6.438 7.400 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.439 7.216 8.910 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.882 6.172 10.203 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.703 7.462 10.221 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.396 8.564 9.048 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.327 8.063 11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.688 9.551 11.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.990 9.843 11.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.681 9.493 9.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.319 8.294 10.692 1.00 0.00 H new ATOM 398 N PHE A 28 -2.055 3.284 6.691 1.00 0.00 N ATOM 399 CA PHE A 28 -1.596 2.683 5.454 1.00 0.00 C ATOM 400 C PHE A 28 -2.550 1.572 5.045 1.00 0.00 C ATOM 401 O PHE A 28 -2.996 1.508 3.900 1.00 0.00 O ATOM 402 CB PHE A 28 -0.179 2.131 5.621 1.00 0.00 C ATOM 403 CG PHE A 28 0.309 1.366 4.425 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.699 2.030 3.275 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.372 -0.017 4.451 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.144 1.330 2.171 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.817 -0.723 3.351 1.00 0.00 C ATOM 408 CZ PHE A 28 1.203 -0.049 2.209 1.00 0.00 C ATOM 0 H PHE A 28 -1.461 3.097 7.498 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.576 3.444 4.674 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.504 2.958 5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.151 1.480 6.495 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.655 3.109 3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.070 -0.549 5.341 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.445 1.860 1.280 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.863 -1.802 3.384 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.550 -0.600 1.347 1.00 0.00 H new ATOM 418 N ILE A 29 -2.872 0.709 6.000 1.00 0.00 N ATOM 419 CA ILE A 29 -3.787 -0.391 5.754 1.00 0.00 C ATOM 420 C ILE A 29 -5.146 0.139 5.312 1.00 0.00 C ATOM 421 O ILE A 29 -5.771 -0.412 4.407 1.00 0.00 O ATOM 422 CB ILE A 29 -3.954 -1.275 7.010 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.644 -2.002 7.317 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.086 -2.278 6.824 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.620 -2.658 8.680 1.00 0.00 C ATOM 0 H ILE A 29 -2.511 0.752 6.953 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.363 -1.004 4.959 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.208 -0.631 7.852 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.473 -2.762 6.554 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.820 -1.292 7.250 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.183 -2.888 7.722 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.019 -1.744 6.646 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.867 -2.920 5.971 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.661 -3.154 8.828 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.760 -1.900 9.451 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.422 -3.393 8.744 1.00 0.00 H new ATOM 437 N ASN A 30 -5.600 1.214 5.953 1.00 0.00 N ATOM 438 CA ASN A 30 -6.887 1.805 5.610 1.00 0.00 C ATOM 439 C ASN A 30 -6.873 2.370 4.190 1.00 0.00 C ATOM 440 O ASN A 30 -7.846 2.223 3.451 1.00 0.00 O ATOM 441 CB ASN A 30 -7.244 2.910 6.607 1.00 0.00 C ATOM 442 CG ASN A 30 -8.586 2.677 7.274 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.464 2.021 6.714 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.750 3.214 8.477 1.00 0.00 N ATOM 0 H ASN A 30 -5.100 1.688 6.705 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.641 1.020 5.658 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.468 2.971 7.370 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.260 3.870 6.091 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.632 3.090 8.975 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.994 3.750 8.903 1.00 0.00 H new ATOM 451 N TYR A 31 -5.772 3.017 3.812 1.00 0.00 N ATOM 452 CA TYR A 31 -5.658 3.598 2.474 1.00 0.00 C ATOM 453 C TYR A 31 -5.577 2.512 1.398 1.00 0.00 C ATOM 454 O TYR A 31 -6.325 2.542 0.421 1.00 0.00 O ATOM 455 CB TYR A 31 -4.457 4.564 2.415 1.00 0.00 C ATOM 456 CG TYR A 31 -3.355 4.206 1.429 1.00 0.00 C ATOM 457 CD1 TYR A 31 -2.071 3.928 1.877 1.00 0.00 C ATOM 458 CD2 TYR A 31 -3.589 4.173 0.057 1.00 0.00 C ATOM 459 CE1 TYR A 31 -1.053 3.627 0.994 1.00 0.00 C ATOM 460 CE2 TYR A 31 -2.576 3.868 -0.832 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.310 3.597 -0.358 1.00 0.00 C ATOM 462 OH TYR A 31 -0.296 3.301 -1.239 1.00 0.00 O ATOM 0 H TYR A 31 -4.954 3.152 4.406 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.560 4.173 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.829 5.558 2.167 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.019 4.627 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.864 3.948 2.937 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.578 4.389 -0.319 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.060 3.416 1.362 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.775 3.842 -1.893 1.00 0.00 H new ATOM 0 HH TYR A 31 0.350 2.704 -0.806 1.00 0.00 H new ATOM 472 N VAL A 32 -4.668 1.558 1.577 1.00 0.00 N ATOM 473 CA VAL A 32 -4.500 0.473 0.613 1.00 0.00 C ATOM 474 C VAL A 32 -5.719 -0.443 0.571 1.00 0.00 C ATOM 475 O VAL A 32 -6.185 -0.825 -0.503 1.00 0.00 O ATOM 476 CB VAL A 32 -3.261 -0.382 0.937 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.973 -1.358 -0.195 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.057 0.504 1.206 1.00 0.00 C ATOM 0 H VAL A 32 -4.038 1.513 2.378 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.374 0.950 -0.359 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.467 -0.959 1.839 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.094 -1.953 0.053 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.830 -2.017 -0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.788 -0.804 -1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.191 -0.118 1.433 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.847 1.110 0.325 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.267 1.156 2.053 1.00 0.00 H new ATOM 488 N LYS A 33 -6.215 -0.808 1.746 1.00 0.00 N ATOM 489 CA LYS A 33 -7.365 -1.703 1.852 1.00 0.00 C ATOM 490 C LYS A 33 -8.619 -1.107 1.219 1.00 0.00 C ATOM 491 O LYS A 33 -9.353 -1.799 0.517 1.00 0.00 O ATOM 492 CB LYS A 33 -7.639 -2.041 3.318 1.00 0.00 C ATOM 493 CG LYS A 33 -8.660 -3.152 3.507 1.00 0.00 C ATOM 494 CD LYS A 33 -9.885 -2.666 4.266 1.00 0.00 C ATOM 495 CE LYS A 33 -9.761 -2.935 5.757 1.00 0.00 C ATOM 496 NZ LYS A 33 -11.091 -3.104 6.405 1.00 0.00 N ATOM 0 H LYS A 33 -5.839 -0.498 2.642 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.116 -2.612 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.704 -2.334 3.795 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.991 -1.145 3.829 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.964 -3.537 2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.201 -3.980 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.018 -1.597 4.098 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.775 -3.162 3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.164 -3.833 5.915 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.229 -2.111 6.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.962 -3.286 7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.652 -2.238 6.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.589 -3.907 5.971 1.00 0.00 H new ATOM 510 N ASN A 34 -8.876 0.168 1.481 1.00 0.00 N ATOM 511 CA ASN A 34 -10.061 0.829 0.943 1.00 0.00 C ATOM 512 C ASN A 34 -9.885 1.217 -0.523 1.00 0.00 C ATOM 513 O ASN A 34 -10.848 1.223 -1.289 1.00 0.00 O ATOM 514 CB ASN A 34 -10.395 2.072 1.768 1.00 0.00 C ATOM 515 CG ASN A 34 -11.132 1.735 3.049 1.00 0.00 C ATOM 516 OD1 ASN A 34 -12.361 1.766 3.098 1.00 0.00 O ATOM 517 ND2 ASN A 34 -10.382 1.411 4.096 1.00 0.00 N ATOM 0 H ASN A 34 -8.284 0.764 2.060 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.883 0.116 1.003 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.474 2.602 2.011 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.004 2.749 1.169 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.822 1.175 4.985 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.366 1.398 4.011 1.00 0.00 H new ATOM 524 N CYS A 35 -8.661 1.563 -0.906 1.00 0.00 N ATOM 525 CA CYS A 35 -8.386 1.975 -2.279 1.00 0.00 C ATOM 526 C CYS A 35 -8.240 0.784 -3.225 1.00 0.00 C ATOM 527 O CYS A 35 -8.744 0.814 -4.348 1.00 0.00 O ATOM 528 CB CYS A 35 -7.118 2.828 -2.326 1.00 0.00 C ATOM 529 SG CYS A 35 -6.850 3.665 -3.906 1.00 0.00 S ATOM 0 H CYS A 35 -7.848 1.567 -0.290 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.241 2.560 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.166 3.576 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.258 2.193 -2.113 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.722 3.272 -4.419 1.00 0.00 H new ATOM 535 N PHE A 36 -7.536 -0.255 -2.784 1.00 0.00 N ATOM 536 CA PHE A 36 -7.320 -1.434 -3.622 1.00 0.00 C ATOM 537 C PHE A 36 -8.034 -2.672 -3.080 1.00 0.00 C ATOM 538 O PHE A 36 -7.777 -3.786 -3.536 1.00 0.00 O ATOM 539 CB PHE A 36 -5.824 -1.711 -3.756 1.00 0.00 C ATOM 540 CG PHE A 36 -5.022 -0.487 -4.090 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.576 -0.265 -5.383 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.719 0.444 -3.111 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.841 0.864 -5.693 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.984 1.574 -3.414 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.545 1.785 -4.706 1.00 0.00 C ATOM 0 H PHE A 36 -7.108 -0.306 -1.860 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.746 -1.218 -4.602 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.455 -2.135 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.668 -2.462 -4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.805 -0.982 -6.157 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.061 0.285 -2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.499 1.026 -6.704 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.753 2.292 -2.641 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.971 2.668 -4.945 1.00 0.00 H new ATOM 555 N ARG A 37 -8.926 -2.483 -2.113 1.00 0.00 N ATOM 556 CA ARG A 37 -9.659 -3.604 -1.532 1.00 0.00 C ATOM 557 C ARG A 37 -8.702 -4.665 -0.987 1.00 0.00 C ATOM 558 O ARG A 37 -9.070 -5.831 -0.849 1.00 0.00 O ATOM 559 CB ARG A 37 -10.585 -4.228 -2.579 1.00 0.00 C ATOM 560 CG ARG A 37 -12.007 -3.694 -2.526 1.00 0.00 C ATOM 561 CD ARG A 37 -12.889 -4.354 -3.573 1.00 0.00 C ATOM 562 NE ARG A 37 -12.395 -4.127 -4.929 1.00 0.00 N ATOM 563 CZ ARG A 37 -12.763 -4.851 -5.984 1.00 0.00 C ATOM 564 NH1 ARG A 37 -13.628 -5.848 -5.844 1.00 0.00 N ATOM 565 NH2 ARG A 37 -12.264 -4.578 -7.182 1.00 0.00 N ATOM 0 H ARG A 37 -9.158 -1.572 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.256 -3.223 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.173 -4.045 -3.572 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.606 -5.308 -2.437 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.425 -3.868 -1.535 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.998 -2.616 -2.684 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.940 -5.426 -3.381 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.904 -3.967 -3.488 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.729 -3.369 -5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.014 -6.063 -4.925 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.906 -6.399 -6.656 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.598 -3.813 -7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.546 -5.133 -7.990 1.00 0.00 H new ATOM 579 N MET A 38 -7.474 -4.253 -0.680 1.00 0.00 N ATOM 580 CA MET A 38 -6.470 -5.172 -0.152 1.00 0.00 C ATOM 581 C MET A 38 -6.772 -5.528 1.301 1.00 0.00 C ATOM 582 O MET A 38 -6.313 -4.854 2.224 1.00 0.00 O ATOM 583 CB MET A 38 -5.072 -4.556 -0.263 1.00 0.00 C ATOM 584 CG MET A 38 -4.539 -4.512 -1.685 1.00 0.00 C ATOM 585 SD MET A 38 -4.193 -6.153 -2.348 1.00 0.00 S ATOM 586 CE MET A 38 -5.689 -6.463 -3.283 1.00 0.00 C ATOM 0 H MET A 38 -7.151 -3.291 -0.788 1.00 0.00 H new ATOM 0 HA MET A 38 -6.501 -6.086 -0.745 1.00 0.00 H new ATOM 0 HB2 MET A 38 -5.097 -3.543 0.138 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.382 -5.127 0.358 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.265 -4.011 -2.326 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.627 -3.915 -1.709 1.00 0.00 H new ATOM 0 HE1 MET A 38 -6.019 -7.488 -3.113 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.469 -5.773 -2.961 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.491 -6.317 -4.345 1.00 0.00 H new ATOM 596 N THR A 39 -7.550 -6.589 1.496 1.00 0.00 N ATOM 597 CA THR A 39 -7.917 -7.032 2.837 1.00 0.00 C ATOM 598 C THR A 39 -7.189 -8.320 3.222 1.00 0.00 C ATOM 599 O THR A 39 -7.485 -8.922 4.254 1.00 0.00 O ATOM 600 CB THR A 39 -9.429 -7.245 2.927 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.815 -8.405 2.212 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.230 -6.082 2.383 1.00 0.00 C ATOM 0 H THR A 39 -7.938 -7.157 0.743 1.00 0.00 H new ATOM 0 HA THR A 39 -7.617 -6.252 3.537 1.00 0.00 H new ATOM 0 HB THR A 39 -9.644 -7.347 3.991 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.785 -8.525 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.294 -6.298 2.477 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.991 -5.180 2.947 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.982 -5.929 1.333 1.00 0.00 H new ATOM 610 N ASP A 40 -6.236 -8.740 2.393 1.00 0.00 N ATOM 611 CA ASP A 40 -5.474 -9.954 2.662 1.00 0.00 C ATOM 612 C ASP A 40 -4.284 -9.651 3.566 1.00 0.00 C ATOM 613 O ASP A 40 -3.510 -8.732 3.299 1.00 0.00 O ATOM 614 CB ASP A 40 -4.991 -10.580 1.353 1.00 0.00 C ATOM 615 CG ASP A 40 -6.136 -11.058 0.482 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.701 -12.131 0.780 1.00 0.00 O ATOM 617 OD2 ASP A 40 -6.468 -10.358 -0.498 1.00 0.00 O ATOM 0 H ASP A 40 -5.975 -8.259 1.533 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.127 -10.662 3.172 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.399 -9.850 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.333 -11.420 1.576 1.00 0.00 H new ATOM 622 N GLN A 41 -4.144 -10.425 4.639 1.00 0.00 N ATOM 623 CA GLN A 41 -3.046 -10.227 5.580 1.00 0.00 C ATOM 624 C GLN A 41 -1.699 -10.289 4.867 1.00 0.00 C ATOM 625 O GLN A 41 -0.759 -9.585 5.235 1.00 0.00 O ATOM 626 CB GLN A 41 -3.101 -11.281 6.687 1.00 0.00 C ATOM 627 CG GLN A 41 -2.593 -10.781 8.029 1.00 0.00 C ATOM 628 CD GLN A 41 -3.504 -9.737 8.646 1.00 0.00 C ATOM 629 OE1 GLN A 41 -3.659 -8.638 8.113 1.00 0.00 O ATOM 630 NE2 GLN A 41 -4.113 -10.077 9.776 1.00 0.00 N ATOM 0 H GLN A 41 -4.774 -11.191 4.878 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.154 -9.237 6.024 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.130 -11.622 6.802 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.511 -12.146 6.384 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.497 -11.624 8.714 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -1.596 -10.358 7.901 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.955 -10.999 10.183 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.738 -9.416 10.237 1.00 0.00 H new ATOM 639 N GLU A 42 -1.617 -11.126 3.838 1.00 0.00 N ATOM 640 CA GLU A 42 -0.387 -11.264 3.067 1.00 0.00 C ATOM 641 C GLU A 42 -0.114 -9.994 2.270 1.00 0.00 C ATOM 642 O GLU A 42 1.005 -9.481 2.262 1.00 0.00 O ATOM 643 CB GLU A 42 -0.479 -12.466 2.124 1.00 0.00 C ATOM 644 CG GLU A 42 0.815 -12.753 1.379 1.00 0.00 C ATOM 645 CD GLU A 42 0.658 -13.848 0.343 1.00 0.00 C ATOM 646 OE1 GLU A 42 1.617 -14.627 0.152 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.422 -13.928 -0.278 1.00 0.00 O ATOM 0 H GLU A 42 -2.385 -11.717 3.520 1.00 0.00 H new ATOM 0 HA GLU A 42 0.437 -11.426 3.761 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.761 -13.348 2.699 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.274 -12.290 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.159 -11.841 0.890 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.586 -13.041 2.094 1.00 0.00 H new ATOM 654 N ALA A 43 -1.150 -9.488 1.609 1.00 0.00 N ATOM 655 CA ALA A 43 -1.030 -8.273 0.817 1.00 0.00 C ATOM 656 C ALA A 43 -0.728 -7.081 1.714 1.00 0.00 C ATOM 657 O ALA A 43 0.060 -6.206 1.358 1.00 0.00 O ATOM 658 CB ALA A 43 -2.304 -8.031 0.020 1.00 0.00 C ATOM 0 H ALA A 43 -2.082 -9.902 1.607 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.203 -8.396 0.118 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.198 -7.119 -0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.481 -8.874 -0.648 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.147 -7.927 0.704 1.00 0.00 H new ATOM 664 N ILE A 44 -1.354 -7.063 2.886 1.00 0.00 N ATOM 665 CA ILE A 44 -1.150 -5.988 3.847 1.00 0.00 C ATOM 666 C ILE A 44 0.289 -5.989 4.353 1.00 0.00 C ATOM 667 O ILE A 44 0.928 -4.941 4.442 1.00 0.00 O ATOM 668 CB ILE A 44 -2.117 -6.119 5.043 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.565 -5.993 4.568 1.00 0.00 C ATOM 670 CG2 ILE A 44 -1.812 -5.069 6.103 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.575 -6.541 5.552 1.00 0.00 C ATOM 0 H ILE A 44 -2.008 -7.783 3.193 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.352 -5.046 3.336 1.00 0.00 H new ATOM 0 HB ILE A 44 -1.979 -7.103 5.490 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.787 -4.943 4.380 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.674 -6.517 3.618 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.506 -5.181 6.936 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.791 -5.200 6.461 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.921 -4.074 5.671 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.580 -6.418 5.148 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.380 -7.600 5.722 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.494 -6.001 6.495 1.00 0.00 H new ATOM 683 N GLN A 45 0.793 -7.175 4.677 1.00 0.00 N ATOM 684 CA GLN A 45 2.158 -7.317 5.167 1.00 0.00 C ATOM 685 C GLN A 45 3.157 -6.881 4.101 1.00 0.00 C ATOM 686 O GLN A 45 4.112 -6.159 4.389 1.00 0.00 O ATOM 687 CB GLN A 45 2.425 -8.769 5.579 1.00 0.00 C ATOM 688 CG GLN A 45 2.566 -8.960 7.081 1.00 0.00 C ATOM 689 CD GLN A 45 1.413 -8.354 7.858 1.00 0.00 C ATOM 690 OE1 GLN A 45 0.223 -8.916 7.685 1.00 0.00 O flip ATOM 691 NE2 GLN A 45 1.591 -7.393 8.606 1.00 0.00 N flip ATOM 0 H GLN A 45 0.276 -8.052 4.609 1.00 0.00 H new ATOM 0 HA GLN A 45 2.280 -6.675 6.040 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.611 -9.396 5.216 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.336 -9.115 5.090 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.629 -10.025 7.304 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.501 -8.509 7.415 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.523 -6.993 8.709 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.806 -6.997 9.123 1.00 0.00 H new ATOM 700 N ASP A 46 2.926 -7.319 2.868 1.00 0.00 N ATOM 701 CA ASP A 46 3.802 -6.970 1.758 1.00 0.00 C ATOM 702 C ASP A 46 3.702 -5.481 1.441 1.00 0.00 C ATOM 703 O ASP A 46 4.712 -4.813 1.218 1.00 0.00 O ATOM 704 CB ASP A 46 3.447 -7.797 0.520 1.00 0.00 C ATOM 705 CG ASP A 46 4.393 -8.963 0.314 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.912 -9.114 -0.812 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.614 -9.726 1.278 1.00 0.00 O ATOM 0 H ASP A 46 2.139 -7.916 2.613 1.00 0.00 H new ATOM 0 HA ASP A 46 4.828 -7.194 2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.428 -8.172 0.617 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.468 -7.155 -0.361 1.00 0.00 H new ATOM 712 N LEU A 47 2.476 -4.966 1.426 1.00 0.00 N ATOM 713 CA LEU A 47 2.249 -3.556 1.138 1.00 0.00 C ATOM 714 C LEU A 47 2.864 -2.685 2.227 1.00 0.00 C ATOM 715 O LEU A 47 3.421 -1.619 1.951 1.00 0.00 O ATOM 716 CB LEU A 47 0.745 -3.277 1.034 1.00 0.00 C ATOM 717 CG LEU A 47 0.173 -3.278 -0.385 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.505 -1.973 -1.092 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.702 -4.465 -1.177 1.00 0.00 C ATOM 0 H LEU A 47 1.628 -5.503 1.609 1.00 0.00 H new ATOM 0 HA LEU A 47 2.724 -3.315 0.187 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.213 -4.024 1.622 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.540 -2.308 1.489 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.911 -3.369 -0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.091 -1.990 -2.100 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.075 -1.139 -0.537 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.587 -1.854 -1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.283 -4.447 -2.183 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.789 -4.408 -1.236 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.413 -5.391 -0.680 1.00 0.00 H new ATOM 731 N TRP A 48 2.781 -3.155 3.467 1.00 0.00 N ATOM 732 CA TRP A 48 3.344 -2.423 4.588 1.00 0.00 C ATOM 733 C TRP A 48 4.863 -2.461 4.516 1.00 0.00 C ATOM 734 O TRP A 48 5.534 -1.445 4.713 1.00 0.00 O ATOM 735 CB TRP A 48 2.854 -3.007 5.915 1.00 0.00 C ATOM 736 CG TRP A 48 3.357 -2.267 7.120 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.783 -2.819 8.294 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.484 -0.845 7.275 1.00 0.00 C ATOM 739 NE1 TRP A 48 4.166 -1.832 9.169 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.993 -0.613 8.568 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.220 0.257 6.451 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.241 0.669 9.053 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.467 1.526 6.934 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.973 1.723 8.224 1.00 0.00 C ATOM 0 H TRP A 48 2.331 -4.035 3.717 1.00 0.00 H new ATOM 0 HA TRP A 48 3.013 -1.386 4.533 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.764 -3.001 5.924 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.168 -4.049 5.982 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.814 -3.878 8.504 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.522 -1.982 10.113 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.830 0.116 5.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.631 0.825 10.048 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.266 2.381 6.306 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.156 2.729 8.572 1.00 0.00 H new ATOM 755 N GLN A 49 5.400 -3.636 4.202 1.00 0.00 N ATOM 756 CA GLN A 49 6.839 -3.800 4.069 1.00 0.00 C ATOM 757 C GLN A 49 7.349 -2.886 2.966 1.00 0.00 C ATOM 758 O GLN A 49 8.446 -2.334 3.053 1.00 0.00 O ATOM 759 CB GLN A 49 7.187 -5.256 3.751 1.00 0.00 C ATOM 760 CG GLN A 49 8.678 -5.548 3.796 1.00 0.00 C ATOM 761 CD GLN A 49 9.082 -6.660 2.849 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.504 -7.747 2.866 1.00 0.00 O ATOM 763 NE2 GLN A 49 10.080 -6.394 2.014 1.00 0.00 N ATOM 0 H GLN A 49 4.860 -4.485 4.036 1.00 0.00 H new ATOM 0 HA GLN A 49 7.317 -3.534 5.012 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.676 -5.906 4.461 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.806 -5.504 2.760 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.230 -4.642 3.544 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.961 -5.821 4.813 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.531 -5.479 2.034 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.395 -7.104 1.353 1.00 0.00 H new ATOM 772 N TRP A 50 6.526 -2.716 1.934 1.00 0.00 N ATOM 773 CA TRP A 50 6.870 -1.851 0.817 1.00 0.00 C ATOM 774 C TRP A 50 6.901 -0.398 1.275 1.00 0.00 C ATOM 775 O TRP A 50 7.813 0.351 0.931 1.00 0.00 O ATOM 776 CB TRP A 50 5.861 -2.024 -0.321 1.00 0.00 C ATOM 777 CG TRP A 50 6.162 -1.174 -1.517 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.225 -1.297 -2.364 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.390 -0.068 -1.998 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.161 -0.336 -3.344 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.043 0.431 -3.141 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.208 0.549 -1.575 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.555 1.516 -3.864 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.725 1.626 -2.294 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.398 2.100 -3.427 1.00 0.00 C ATOM 0 H TRP A 50 5.615 -3.168 1.852 1.00 0.00 H new ATOM 0 HA TRP A 50 7.858 -2.128 0.450 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.842 -3.071 -0.624 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.864 -1.781 0.047 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.003 -2.041 -2.277 1.00 0.00 H new ATOM 0 HE1 TRP A 50 7.835 -0.213 -4.099 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.682 0.190 -0.702 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.071 1.883 -4.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.813 2.110 -1.977 1.00 0.00 H new ATOM 0 HH2 TRP A 50 3.995 2.944 -3.967 1.00 0.00 H new ATOM 796 N ARG A 51 5.901 -0.009 2.064 1.00 0.00 N ATOM 797 CA ARG A 51 5.823 1.354 2.580 1.00 0.00 C ATOM 798 C ARG A 51 7.039 1.673 3.443 1.00 0.00 C ATOM 799 O ARG A 51 7.560 2.788 3.416 1.00 0.00 O ATOM 800 CB ARG A 51 4.551 1.546 3.408 1.00 0.00 C ATOM 801 CG ARG A 51 4.032 2.975 3.399 1.00 0.00 C ATOM 802 CD ARG A 51 4.651 3.799 4.516 1.00 0.00 C ATOM 803 NE ARG A 51 5.151 5.084 4.035 1.00 0.00 N ATOM 804 CZ ARG A 51 6.052 5.820 4.683 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.550 5.404 5.841 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.455 6.975 4.173 1.00 0.00 N ATOM 0 H ARG A 51 5.137 -0.617 2.358 1.00 0.00 H new ATOM 0 HA ARG A 51 5.801 2.032 1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.775 0.883 3.026 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.748 1.246 4.437 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.254 3.438 2.438 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.947 2.970 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.909 3.968 5.296 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.468 3.239 4.970 1.00 0.00 H new ATOM 0 HE ARG A 51 4.789 5.439 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.243 4.516 6.239 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.240 5.972 6.333 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.075 7.300 3.284 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.145 7.539 4.669 1.00 0.00 H new ATOM 820 N LYS A 52 7.482 0.683 4.210 1.00 0.00 N ATOM 821 CA LYS A 52 8.634 0.847 5.089 1.00 0.00 C ATOM 822 C LYS A 52 9.918 0.960 4.280 1.00 0.00 C ATOM 823 O LYS A 52 10.865 1.634 4.686 1.00 0.00 O ATOM 824 CB LYS A 52 8.731 -0.328 6.063 1.00 0.00 C ATOM 825 CG LYS A 52 7.452 -0.572 6.849 1.00 0.00 C ATOM 826 CD LYS A 52 7.240 -2.052 7.128 1.00 0.00 C ATOM 827 CE LYS A 52 7.275 -2.351 8.619 1.00 0.00 C ATOM 828 NZ LYS A 52 8.600 -2.031 9.218 1.00 0.00 N ATOM 0 H LYS A 52 7.059 -0.245 4.241 1.00 0.00 H new ATOM 0 HA LYS A 52 8.500 1.768 5.657 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.984 -1.231 5.507 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.548 -0.144 6.761 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.494 -0.026 7.791 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.601 -0.181 6.291 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.282 -2.367 6.716 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.011 -2.632 6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.500 -1.774 9.123 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.047 -3.404 8.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.673 -2.475 10.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.356 -2.394 8.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.698 -1.000 9.314 1.00 0.00 H new ATOM 842 N SER A 53 9.935 0.308 3.124 1.00 0.00 N ATOM 843 CA SER A 53 11.093 0.346 2.244 1.00 0.00 C ATOM 844 C SER A 53 10.933 1.449 1.202 1.00 0.00 C ATOM 845 O SER A 53 11.880 1.790 0.494 1.00 0.00 O ATOM 846 CB SER A 53 11.283 -1.006 1.551 1.00 0.00 C ATOM 847 OG SER A 53 12.655 -1.352 1.476 1.00 0.00 O ATOM 0 H SER A 53 9.158 -0.254 2.775 1.00 0.00 H new ATOM 0 HA SER A 53 11.976 0.558 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.739 -1.777 2.097 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.859 -0.967 0.548 1.00 0.00 H new ATOM 0 HG SER A 53 12.750 -2.220 1.031 1.00 0.00 H new ATOM 853 N LEU A 54 9.725 2.005 1.115 1.00 0.00 N ATOM 854 CA LEU A 54 9.442 3.070 0.161 1.00 0.00 C ATOM 855 C LEU A 54 10.324 4.287 0.425 1.00 0.00 C ATOM 856 O LEU A 54 10.907 4.366 1.527 1.00 0.00 O ATOM 857 CB LEU A 54 7.967 3.470 0.234 1.00 0.00 C ATOM 858 CG LEU A 54 7.447 4.250 -0.973 1.00 0.00 C ATOM 859 CD1 LEU A 54 7.435 3.370 -2.213 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.055 4.798 -0.692 1.00 0.00 C ATOM 861 OXT LEU A 54 10.426 5.149 -0.473 1.00 0.00 O ATOM 0 H LEU A 54 8.930 1.734 1.694 1.00 0.00 H new ATOM 0 HA LEU A 54 9.661 2.695 -0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.367 2.567 0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.814 4.072 1.130 1.00 0.00 H new ATOM 0 HG LEU A 54 8.117 5.090 -1.156 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.062 3.943 -3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 54 8.447 3.026 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.787 2.510 -2.043 1.00 0.00 H new ATOM 0 HD21 LEU A 54 5.699 5.351 -1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.374 3.973 -0.483 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.093 5.464 0.170 1.00 0.00 H new