USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=7 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 11 MET CE :methyl -118:sc= -17.5! (180deg=-19!) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -3.47 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 161:sc= -0.0929 (180deg=-0.493) USER MOD Single : A 12 GLN : amide:sc= -0.225 K(o=-0.22,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.65) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 177:sc= -2.03 (180deg=-2.22) USER MOD Single : A 39 THR OG1 : rot -24:sc= 1.15 USER MOD Single : A 41 GLN : amide:sc= -0.311 X(o=-0.31,f=-0.065) USER MOD Single : A 45 GLN : amide:sc= -0.986 X(o=-0.99,f=-0.55) USER MOD Single : A 49 GLN : amide:sc= -0.275 X(o=-0.27,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.512 -6.596 -7.415 1.00 0.00 N ATOM 45 CA GLU A 5 2.535 -5.864 -8.155 1.00 0.00 C ATOM 46 C GLU A 5 1.941 -4.631 -8.828 1.00 0.00 C ATOM 47 O GLU A 5 2.532 -3.551 -8.800 1.00 0.00 O ATOM 48 CB GLU A 5 3.180 -6.771 -9.204 1.00 0.00 C ATOM 49 CG GLU A 5 2.176 -7.439 -10.129 1.00 0.00 C ATOM 50 CD GLU A 5 2.841 -8.281 -11.201 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.507 -9.479 -11.307 1.00 0.00 O ATOM 52 OE2 GLU A 5 3.696 -7.741 -11.934 1.00 0.00 O ATOM 0 HA GLU A 5 3.298 -5.538 -7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.877 -6.183 -9.801 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.763 -7.540 -8.698 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.508 -8.068 -9.541 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.560 -6.675 -10.603 1.00 0.00 H new ATOM 59 N ASP A 6 0.765 -4.797 -9.425 1.00 0.00 N ATOM 60 CA ASP A 6 0.090 -3.694 -10.098 1.00 0.00 C ATOM 61 C ASP A 6 -0.285 -2.608 -9.097 1.00 0.00 C ATOM 62 O ASP A 6 -0.223 -1.417 -9.401 1.00 0.00 O ATOM 63 CB ASP A 6 -1.162 -4.197 -10.819 1.00 0.00 C ATOM 64 CG ASP A 6 -1.388 -3.493 -12.143 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.458 -2.246 -12.148 1.00 0.00 O ATOM 66 OD2 ASP A 6 -1.494 -4.189 -13.175 1.00 0.00 O ATOM 0 H ASP A 6 0.261 -5.683 -9.456 1.00 0.00 H new ATOM 0 HA ASP A 6 0.774 -3.270 -10.834 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.073 -5.270 -10.991 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.031 -4.048 -10.178 1.00 0.00 H new ATOM 71 N ILE A 7 -0.670 -3.031 -7.898 1.00 0.00 N ATOM 72 CA ILE A 7 -1.051 -2.102 -6.842 1.00 0.00 C ATOM 73 C ILE A 7 0.152 -1.287 -6.378 1.00 0.00 C ATOM 74 O ILE A 7 0.054 -0.076 -6.176 1.00 0.00 O ATOM 75 CB ILE A 7 -1.657 -2.849 -5.637 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.855 -3.690 -6.084 1.00 0.00 C ATOM 77 CG2 ILE A 7 -2.068 -1.868 -4.547 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.078 -4.922 -5.235 1.00 0.00 C ATOM 0 H ILE A 7 -0.726 -4.014 -7.633 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.803 -1.430 -7.255 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.899 -3.515 -5.225 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.753 -3.072 -6.057 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.709 -3.994 -7.120 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.493 -2.416 -3.706 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.194 -1.309 -4.212 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.811 -1.176 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.943 -5.470 -5.609 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.196 -5.561 -5.282 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.256 -4.624 -4.202 1.00 0.00 H new ATOM 90 N LYS A 8 1.287 -1.959 -6.214 1.00 0.00 N ATOM 91 CA LYS A 8 2.509 -1.297 -5.778 1.00 0.00 C ATOM 92 C LYS A 8 3.019 -0.340 -6.851 1.00 0.00 C ATOM 93 O LYS A 8 3.529 0.737 -6.545 1.00 0.00 O ATOM 94 CB LYS A 8 3.585 -2.333 -5.445 1.00 0.00 C ATOM 95 CG LYS A 8 3.680 -2.655 -3.961 1.00 0.00 C ATOM 96 CD LYS A 8 3.613 -4.152 -3.708 1.00 0.00 C ATOM 97 CE LYS A 8 5.002 -4.763 -3.607 1.00 0.00 C ATOM 98 NZ LYS A 8 5.407 -5.432 -4.873 1.00 0.00 N ATOM 0 H LYS A 8 1.385 -2.961 -6.377 1.00 0.00 H new ATOM 0 HA LYS A 8 2.282 -0.721 -4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.377 -3.251 -5.995 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.551 -1.966 -5.791 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.614 -2.259 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.869 -2.159 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.063 -4.342 -2.786 1.00 0.00 H new ATOM 0 HD3 LYS A 8 3.060 -4.634 -4.514 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.724 -3.985 -3.361 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.022 -5.486 -2.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.359 -5.836 -4.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.733 -6.192 -5.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.413 -4.737 -5.647 1.00 0.00 H new ATOM 112 N ALA A 9 2.876 -0.742 -8.110 1.00 0.00 N ATOM 113 CA ALA A 9 3.320 0.082 -9.227 1.00 0.00 C ATOM 114 C ALA A 9 2.462 1.336 -9.358 1.00 0.00 C ATOM 115 O ALA A 9 2.978 2.434 -9.574 1.00 0.00 O ATOM 116 CB ALA A 9 3.288 -0.720 -10.520 1.00 0.00 C ATOM 0 H ALA A 9 2.457 -1.632 -8.381 1.00 0.00 H new ATOM 0 HA ALA A 9 4.346 0.394 -9.032 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.622 -0.092 -11.346 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.948 -1.582 -10.430 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.271 -1.061 -10.712 1.00 0.00 H new ATOM 122 N LYS A 10 1.150 1.168 -9.222 1.00 0.00 N ATOM 123 CA LYS A 10 0.226 2.290 -9.322 1.00 0.00 C ATOM 124 C LYS A 10 0.451 3.272 -8.176 1.00 0.00 C ATOM 125 O LYS A 10 0.549 4.484 -8.390 1.00 0.00 O ATOM 126 CB LYS A 10 -1.221 1.790 -9.314 1.00 0.00 C ATOM 127 CG LYS A 10 -1.972 2.080 -10.603 1.00 0.00 C ATOM 128 CD LYS A 10 -3.420 1.625 -10.519 1.00 0.00 C ATOM 129 CE LYS A 10 -4.217 2.477 -9.545 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.208 3.916 -9.929 1.00 0.00 N ATOM 0 H LYS A 10 0.705 0.268 -9.043 1.00 0.00 H new ATOM 0 HA LYS A 10 0.413 2.807 -10.263 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.224 0.715 -9.136 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.752 2.253 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.937 3.149 -10.813 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.479 1.576 -11.434 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.877 1.677 -11.507 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.457 0.582 -10.206 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.245 2.118 -9.506 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.803 2.366 -8.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.995 4.406 -9.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.307 4.347 -9.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.315 4.001 -10.960 1.00 0.00 H new ATOM 144 N MET A 11 0.545 2.744 -6.959 1.00 0.00 N ATOM 145 CA MET A 11 0.771 3.584 -5.792 1.00 0.00 C ATOM 146 C MET A 11 2.100 4.312 -5.926 1.00 0.00 C ATOM 147 O MET A 11 2.197 5.502 -5.633 1.00 0.00 O ATOM 148 CB MET A 11 0.754 2.743 -4.515 1.00 0.00 C ATOM 149 CG MET A 11 -0.545 1.981 -4.307 1.00 0.00 C ATOM 150 SD MET A 11 -0.320 0.485 -3.326 1.00 0.00 S ATOM 151 CE MET A 11 -1.627 0.674 -2.117 1.00 0.00 C ATOM 0 H MET A 11 0.469 1.747 -6.758 1.00 0.00 H new ATOM 0 HA MET A 11 -0.031 4.319 -5.730 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.581 2.034 -4.546 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.925 3.395 -3.658 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.268 2.630 -3.813 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.966 1.716 -5.277 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.193 0.740 -1.119 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.190 1.583 -2.329 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.295 -0.186 -2.166 1.00 0.00 H new ATOM 161 N GLN A 12 3.116 3.593 -6.400 1.00 0.00 N ATOM 162 CA GLN A 12 4.437 4.172 -6.602 1.00 0.00 C ATOM 163 C GLN A 12 4.342 5.341 -7.570 1.00 0.00 C ATOM 164 O GLN A 12 4.912 6.406 -7.333 1.00 0.00 O ATOM 165 CB GLN A 12 5.408 3.120 -7.141 1.00 0.00 C ATOM 166 CG GLN A 12 6.839 3.618 -7.260 1.00 0.00 C ATOM 167 CD GLN A 12 7.421 3.399 -8.643 1.00 0.00 C ATOM 168 OE1 GLN A 12 6.689 3.231 -9.618 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.746 3.401 -8.734 1.00 0.00 N ATOM 0 H GLN A 12 3.046 2.607 -6.651 1.00 0.00 H new ATOM 0 HA GLN A 12 4.814 4.529 -5.644 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.388 2.249 -6.485 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.065 2.789 -8.121 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.871 4.681 -7.021 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.460 3.107 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 12 9.314 3.544 -7.899 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.195 3.259 -9.639 1.00 0.00 H new ATOM 299 N PRO A 22 1.040 7.027 3.228 1.00 0.00 N ATOM 300 CA PRO A 22 0.765 7.068 4.668 1.00 0.00 C ATOM 301 C PRO A 22 1.847 6.373 5.487 1.00 0.00 C ATOM 302 O PRO A 22 2.164 5.208 5.254 1.00 0.00 O ATOM 303 CB PRO A 22 -0.564 6.323 4.795 1.00 0.00 C ATOM 304 CG PRO A 22 -1.227 6.505 3.475 1.00 0.00 C ATOM 305 CD PRO A 22 -0.121 6.543 2.456 1.00 0.00 C ATOM 0 HA PRO A 22 0.736 8.089 5.048 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.407 5.267 5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.171 6.731 5.603 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.918 5.688 3.270 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.808 7.427 3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.064 5.558 2.027 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.360 7.211 1.629 1.00 0.00 H new ATOM 313 N LYS A 23 2.411 7.097 6.448 1.00 0.00 N ATOM 314 CA LYS A 23 3.462 6.547 7.302 1.00 0.00 C ATOM 315 C LYS A 23 2.878 5.765 8.477 1.00 0.00 C ATOM 316 O LYS A 23 3.595 5.032 9.158 1.00 0.00 O ATOM 317 CB LYS A 23 4.393 7.654 7.819 1.00 0.00 C ATOM 318 CG LYS A 23 3.701 8.979 8.121 1.00 0.00 C ATOM 319 CD LYS A 23 2.701 8.851 9.262 1.00 0.00 C ATOM 320 CE LYS A 23 1.275 9.115 8.799 1.00 0.00 C ATOM 321 NZ LYS A 23 0.654 10.251 9.534 1.00 0.00 N ATOM 0 H LYS A 23 2.160 8.064 6.656 1.00 0.00 H new ATOM 0 HA LYS A 23 4.044 5.859 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.885 7.302 8.725 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.174 7.828 7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.449 9.729 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.188 9.333 7.227 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.764 7.850 9.690 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.962 9.553 10.054 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.274 9.330 7.730 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.674 8.217 8.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.316 10.398 9.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.631 10.035 10.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.213 11.114 9.375 1.00 0.00 H new ATOM 335 N VAL A 24 1.577 5.915 8.711 1.00 0.00 N ATOM 336 CA VAL A 24 0.917 5.208 9.800 1.00 0.00 C ATOM 337 C VAL A 24 0.276 3.923 9.284 1.00 0.00 C ATOM 338 O VAL A 24 -0.610 3.960 8.433 1.00 0.00 O ATOM 339 CB VAL A 24 -0.152 6.088 10.489 1.00 0.00 C ATOM 340 CG1 VAL A 24 -1.018 5.262 11.432 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.509 7.240 11.236 1.00 0.00 C ATOM 0 H VAL A 24 0.963 6.517 8.163 1.00 0.00 H new ATOM 0 HA VAL A 24 1.678 4.962 10.541 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.800 6.502 9.716 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.761 5.906 11.902 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.523 4.477 10.869 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.391 4.810 12.200 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.257 7.850 11.715 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.184 6.842 11.994 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.074 7.853 10.533 1.00 0.00 H new ATOM 351 N GLU A 25 0.750 2.790 9.798 1.00 0.00 N ATOM 352 CA GLU A 25 0.248 1.474 9.388 1.00 0.00 C ATOM 353 C GLU A 25 -1.267 1.480 9.199 1.00 0.00 C ATOM 354 O GLU A 25 -1.778 0.964 8.209 1.00 0.00 O ATOM 355 CB GLU A 25 0.610 0.386 10.415 1.00 0.00 C ATOM 356 CG GLU A 25 1.900 0.624 11.188 1.00 0.00 C ATOM 357 CD GLU A 25 1.768 0.277 12.658 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.432 -0.683 13.104 1.00 0.00 O ATOM 359 OE2 GLU A 25 1.000 0.964 13.364 1.00 0.00 O ATOM 0 H GLU A 25 1.486 2.754 10.504 1.00 0.00 H new ATOM 0 HA GLU A 25 0.728 1.249 8.436 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.210 0.295 11.128 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.688 -0.569 9.896 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.699 0.028 10.748 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.191 1.670 11.089 1.00 0.00 H new ATOM 366 N ALA A 26 -1.980 2.055 10.161 1.00 0.00 N ATOM 367 CA ALA A 26 -3.439 2.104 10.100 1.00 0.00 C ATOM 368 C ALA A 26 -3.932 2.955 8.934 1.00 0.00 C ATOM 369 O ALA A 26 -4.918 2.611 8.278 1.00 0.00 O ATOM 370 CB ALA A 26 -3.998 2.637 11.409 1.00 0.00 C ATOM 0 H ALA A 26 -1.576 2.492 10.989 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.796 1.087 9.939 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.086 2.670 11.353 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.696 1.983 12.227 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.613 3.641 11.587 1.00 0.00 H new ATOM 376 N LYS A 27 -3.240 4.055 8.664 1.00 0.00 N ATOM 377 CA LYS A 27 -3.622 4.928 7.563 1.00 0.00 C ATOM 378 C LYS A 27 -3.255 4.281 6.238 1.00 0.00 C ATOM 379 O LYS A 27 -3.966 4.423 5.242 1.00 0.00 O ATOM 380 CB LYS A 27 -2.943 6.293 7.694 1.00 0.00 C ATOM 381 CG LYS A 27 -3.821 7.346 8.349 1.00 0.00 C ATOM 382 CD LYS A 27 -4.757 7.996 7.341 1.00 0.00 C ATOM 383 CE LYS A 27 -6.195 8.003 7.835 1.00 0.00 C ATOM 384 NZ LYS A 27 -7.046 8.943 7.055 1.00 0.00 N ATOM 0 H LYS A 27 -2.419 4.361 9.187 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.701 5.080 7.597 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.028 6.181 8.276 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.650 6.641 6.703 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.405 6.889 9.148 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.194 8.109 8.810 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.433 9.019 7.150 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.700 7.461 6.393 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.608 6.997 7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.216 8.283 8.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.018 8.918 7.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.668 9.908 7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.047 8.661 6.054 1.00 0.00 H new ATOM 398 N PHE A 28 -2.149 3.546 6.242 1.00 0.00 N ATOM 399 CA PHE A 28 -1.695 2.854 5.051 1.00 0.00 C ATOM 400 C PHE A 28 -2.652 1.717 4.723 1.00 0.00 C ATOM 401 O PHE A 28 -3.099 1.573 3.586 1.00 0.00 O ATOM 402 CB PHE A 28 -0.279 2.312 5.254 1.00 0.00 C ATOM 403 CG PHE A 28 0.221 1.493 4.100 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.352 0.119 4.215 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.556 2.096 2.899 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.809 -0.638 3.154 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.014 1.344 1.834 1.00 0.00 C ATOM 408 CZ PHE A 28 1.141 -0.024 1.962 1.00 0.00 C ATOM 0 H PHE A 28 -1.553 3.416 7.059 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.677 3.558 4.219 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.401 3.148 5.417 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.258 1.703 6.158 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.094 -0.366 5.145 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.458 3.166 2.794 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.907 -1.709 3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.272 1.826 0.903 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.499 -0.614 1.131 1.00 0.00 H new ATOM 418 N ILE A 29 -2.976 0.922 5.737 1.00 0.00 N ATOM 419 CA ILE A 29 -3.893 -0.193 5.569 1.00 0.00 C ATOM 420 C ILE A 29 -5.263 0.311 5.125 1.00 0.00 C ATOM 421 O ILE A 29 -5.905 -0.288 4.264 1.00 0.00 O ATOM 422 CB ILE A 29 -4.035 -1.015 6.877 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.717 -1.720 7.235 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.156 -2.038 6.752 1.00 0.00 C ATOM 425 CD1 ILE A 29 -1.871 -2.113 6.041 1.00 0.00 C ATOM 0 H ILE A 29 -2.615 1.032 6.685 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.480 -0.846 4.800 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.282 -0.319 7.679 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.132 -1.064 7.879 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.944 -2.615 7.814 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.238 -2.603 7.680 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.097 -1.524 6.556 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.936 -2.720 5.930 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.961 -2.604 6.386 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.434 -2.797 5.406 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.609 -1.221 5.472 1.00 0.00 H new ATOM 437 N ASN A 30 -5.702 1.419 5.715 1.00 0.00 N ATOM 438 CA ASN A 30 -6.993 2.002 5.373 1.00 0.00 C ATOM 439 C ASN A 30 -7.004 2.502 3.929 1.00 0.00 C ATOM 440 O ASN A 30 -7.995 2.344 3.216 1.00 0.00 O ATOM 441 CB ASN A 30 -7.322 3.154 6.324 1.00 0.00 C ATOM 442 CG ASN A 30 -8.228 2.725 7.461 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.793 1.632 7.442 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.371 3.588 8.461 1.00 0.00 N ATOM 0 H ASN A 30 -5.184 1.929 6.430 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.751 1.225 5.474 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.397 3.559 6.734 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.801 3.957 5.765 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.968 3.355 9.254 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.883 4.484 8.435 1.00 0.00 H new ATOM 451 N TYR A 31 -5.899 3.111 3.507 1.00 0.00 N ATOM 452 CA TYR A 31 -5.789 3.640 2.150 1.00 0.00 C ATOM 453 C TYR A 31 -5.756 2.511 1.117 1.00 0.00 C ATOM 454 O TYR A 31 -6.488 2.547 0.128 1.00 0.00 O ATOM 455 CB TYR A 31 -4.556 4.559 2.043 1.00 0.00 C ATOM 456 CG TYR A 31 -3.507 4.159 1.018 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.794 4.133 -0.343 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.218 3.834 1.418 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.826 3.794 -1.270 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.247 3.491 0.500 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.554 3.473 -0.842 1.00 0.00 C ATOM 462 OH TYR A 31 -0.585 3.140 -1.760 1.00 0.00 O ATOM 0 H TYR A 31 -5.069 3.250 4.083 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.674 4.237 1.931 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.899 5.566 1.807 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.078 4.606 3.022 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.789 4.382 -0.681 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.970 3.850 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.064 3.780 -2.323 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.251 3.238 0.832 1.00 0.00 H new ATOM 0 HH TYR A 31 0.254 2.942 -1.293 1.00 0.00 H new ATOM 472 N VAL A 32 -4.912 1.511 1.349 1.00 0.00 N ATOM 473 CA VAL A 32 -4.804 0.381 0.431 1.00 0.00 C ATOM 474 C VAL A 32 -6.090 -0.438 0.413 1.00 0.00 C ATOM 475 O VAL A 32 -6.585 -0.817 -0.648 1.00 0.00 O ATOM 476 CB VAL A 32 -3.634 -0.546 0.810 1.00 0.00 C ATOM 477 CG1 VAL A 32 -3.418 -1.607 -0.260 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.368 0.263 1.036 1.00 0.00 C ATOM 0 H VAL A 32 -4.296 1.459 2.160 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.623 0.800 -0.559 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.885 -1.055 1.741 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.587 -2.251 0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.322 -2.207 -0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.190 -1.124 -1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.551 -0.407 1.303 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.112 0.801 0.123 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.531 0.976 1.844 1.00 0.00 H new ATOM 488 N LYS A 33 -6.620 -0.710 1.598 1.00 0.00 N ATOM 489 CA LYS A 33 -7.847 -1.490 1.732 1.00 0.00 C ATOM 490 C LYS A 33 -9.031 -0.780 1.082 1.00 0.00 C ATOM 491 O LYS A 33 -9.937 -1.420 0.555 1.00 0.00 O ATOM 492 CB LYS A 33 -8.153 -1.759 3.206 1.00 0.00 C ATOM 493 CG LYS A 33 -7.314 -2.874 3.809 1.00 0.00 C ATOM 494 CD LYS A 33 -8.124 -3.720 4.778 1.00 0.00 C ATOM 495 CE LYS A 33 -8.603 -2.902 5.967 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.021 -3.201 6.311 1.00 0.00 N ATOM 0 H LYS A 33 -6.219 -0.402 2.484 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.691 -2.439 1.218 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.989 -0.844 3.775 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -9.208 -2.013 3.309 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.921 -3.506 3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.456 -2.445 4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.982 -4.147 4.260 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.517 -4.554 5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.969 -3.109 6.829 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.500 -1.840 5.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.310 -2.623 7.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.630 -2.980 5.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.115 -4.209 6.550 1.00 0.00 H new ATOM 510 N ASN A 34 -9.031 0.543 1.135 1.00 0.00 N ATOM 511 CA ASN A 34 -10.119 1.322 0.560 1.00 0.00 C ATOM 512 C ASN A 34 -10.011 1.403 -0.961 1.00 0.00 C ATOM 513 O ASN A 34 -11.007 1.261 -1.670 1.00 0.00 O ATOM 514 CB ASN A 34 -10.130 2.732 1.154 1.00 0.00 C ATOM 515 CG ASN A 34 -10.871 2.797 2.476 1.00 0.00 C ATOM 516 OD1 ASN A 34 -10.806 1.871 3.283 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.580 3.897 2.702 1.00 0.00 N ATOM 0 H ASN A 34 -8.294 1.099 1.568 1.00 0.00 H new ATOM 0 HA ASN A 34 -11.053 0.816 0.805 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.104 3.070 1.299 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.595 3.418 0.446 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.099 3.999 3.574 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.605 4.640 2.004 1.00 0.00 H new ATOM 524 N CYS A 35 -8.806 1.661 -1.454 1.00 0.00 N ATOM 525 CA CYS A 35 -8.580 1.793 -2.891 1.00 0.00 C ATOM 526 C CYS A 35 -8.453 0.446 -3.607 1.00 0.00 C ATOM 527 O CYS A 35 -8.978 0.278 -4.708 1.00 0.00 O ATOM 528 CB CYS A 35 -7.324 2.627 -3.146 1.00 0.00 C ATOM 529 SG CYS A 35 -7.170 3.228 -4.844 1.00 0.00 S ATOM 0 H CYS A 35 -7.970 1.783 -0.882 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.459 2.291 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.324 3.481 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.447 2.027 -2.903 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.078 3.924 -4.961 1.00 0.00 H new ATOM 535 N PHE A 36 -7.731 -0.501 -3.010 1.00 0.00 N ATOM 536 CA PHE A 36 -7.524 -1.804 -3.648 1.00 0.00 C ATOM 537 C PHE A 36 -8.219 -2.951 -2.912 1.00 0.00 C ATOM 538 O PHE A 36 -8.212 -4.086 -3.390 1.00 0.00 O ATOM 539 CB PHE A 36 -6.027 -2.095 -3.764 1.00 0.00 C ATOM 540 CG PHE A 36 -5.218 -0.897 -4.173 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.910 0.089 -3.251 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.772 -0.755 -5.477 1.00 0.00 C ATOM 543 CE1 PHE A 36 -4.170 1.195 -3.620 1.00 0.00 C ATOM 544 CE2 PHE A 36 -4.031 0.350 -5.852 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.730 1.326 -4.922 1.00 0.00 C ATOM 0 H PHE A 36 -7.285 -0.396 -2.099 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.975 -1.744 -4.638 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.660 -2.462 -2.806 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.874 -2.893 -4.491 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.252 -0.008 -2.231 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.006 -1.515 -6.208 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.936 1.957 -2.891 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.688 0.450 -6.871 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.151 2.190 -5.213 1.00 0.00 H new ATOM 555 N ARG A 37 -8.817 -2.668 -1.762 1.00 0.00 N ATOM 556 CA ARG A 37 -9.505 -3.707 -0.998 1.00 0.00 C ATOM 557 C ARG A 37 -8.543 -4.820 -0.591 1.00 0.00 C ATOM 558 O ARG A 37 -8.922 -5.990 -0.540 1.00 0.00 O ATOM 559 CB ARG A 37 -10.657 -4.289 -1.819 1.00 0.00 C ATOM 560 CG ARG A 37 -11.671 -3.248 -2.265 1.00 0.00 C ATOM 561 CD ARG A 37 -12.294 -3.612 -3.603 1.00 0.00 C ATOM 562 NE ARG A 37 -13.352 -2.679 -3.986 1.00 0.00 N ATOM 563 CZ ARG A 37 -13.128 -1.442 -4.423 1.00 0.00 C ATOM 564 NH1 ARG A 37 -11.887 -0.985 -4.535 1.00 0.00 N ATOM 565 NH2 ARG A 37 -14.147 -0.659 -4.749 1.00 0.00 N ATOM 0 H ARG A 37 -8.841 -1.740 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.903 -3.251 -0.091 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.250 -4.788 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.166 -5.050 -1.227 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.453 -3.155 -1.512 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.185 -2.275 -2.342 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.522 -3.620 -4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.702 -4.621 -3.550 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.319 -2.995 -3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -11.099 -1.583 -4.286 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.721 -0.036 -4.871 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.103 -1.005 -4.665 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.975 0.289 -5.084 1.00 0.00 H new ATOM 579 N MET A 38 -7.301 -4.449 -0.296 1.00 0.00 N ATOM 580 CA MET A 38 -6.291 -5.420 0.114 1.00 0.00 C ATOM 581 C MET A 38 -6.533 -5.869 1.552 1.00 0.00 C ATOM 582 O MET A 38 -5.854 -5.422 2.476 1.00 0.00 O ATOM 583 CB MET A 38 -4.888 -4.820 -0.023 1.00 0.00 C ATOM 584 CG MET A 38 -4.498 -4.511 -1.460 1.00 0.00 C ATOM 585 SD MET A 38 -2.898 -5.208 -1.915 1.00 0.00 S ATOM 586 CE MET A 38 -3.405 -6.755 -2.663 1.00 0.00 C ATOM 0 H MET A 38 -6.970 -3.485 -0.333 1.00 0.00 H new ATOM 0 HA MET A 38 -6.365 -6.290 -0.539 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.834 -3.904 0.565 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.162 -5.514 0.401 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.263 -4.901 -2.131 1.00 0.00 H new ATOM 0 HG3 MET A 38 -4.472 -3.430 -1.600 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.529 -7.279 -3.044 1.00 0.00 H new ATOM 0 HE2 MET A 38 -3.902 -7.374 -1.916 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.093 -6.554 -3.484 1.00 0.00 H new ATOM 596 N THR A 39 -7.513 -6.751 1.734 1.00 0.00 N ATOM 597 CA THR A 39 -7.856 -7.255 3.060 1.00 0.00 C ATOM 598 C THR A 39 -7.085 -8.531 3.398 1.00 0.00 C ATOM 599 O THR A 39 -7.347 -9.168 4.419 1.00 0.00 O ATOM 600 CB THR A 39 -9.359 -7.520 3.151 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.706 -8.006 4.435 1.00 0.00 O ATOM 602 CG2 THR A 39 -9.852 -8.524 2.132 1.00 0.00 C ATOM 0 H THR A 39 -8.084 -7.131 0.979 1.00 0.00 H new ATOM 0 HA THR A 39 -7.575 -6.491 3.784 1.00 0.00 H new ATOM 0 HB THR A 39 -9.834 -6.560 2.951 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.924 -8.429 4.847 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.926 -8.666 2.251 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.644 -8.155 1.128 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.341 -9.475 2.282 1.00 0.00 H new ATOM 610 N ASP A 40 -6.133 -8.901 2.547 1.00 0.00 N ATOM 611 CA ASP A 40 -5.333 -10.099 2.776 1.00 0.00 C ATOM 612 C ASP A 40 -4.142 -9.781 3.673 1.00 0.00 C ATOM 613 O ASP A 40 -3.375 -8.860 3.394 1.00 0.00 O ATOM 614 CB ASP A 40 -4.846 -10.677 1.446 1.00 0.00 C ATOM 615 CG ASP A 40 -5.984 -10.941 0.479 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.555 -12.051 0.522 1.00 0.00 O ATOM 617 OD2 ASP A 40 -6.305 -10.036 -0.321 1.00 0.00 O ATOM 0 H ASP A 40 -5.897 -8.391 1.696 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.959 -10.840 3.274 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.138 -9.985 0.990 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.308 -11.607 1.632 1.00 0.00 H new ATOM 622 N GLN A 41 -3.993 -10.540 4.756 1.00 0.00 N ATOM 623 CA GLN A 41 -2.894 -10.321 5.691 1.00 0.00 C ATOM 624 C GLN A 41 -1.549 -10.355 4.973 1.00 0.00 C ATOM 625 O GLN A 41 -0.622 -9.631 5.338 1.00 0.00 O ATOM 626 CB GLN A 41 -2.920 -11.379 6.796 1.00 0.00 C ATOM 627 CG GLN A 41 -4.195 -11.364 7.624 1.00 0.00 C ATOM 628 CD GLN A 41 -4.374 -10.070 8.394 1.00 0.00 C ATOM 629 OE1 GLN A 41 -3.874 -9.924 9.509 1.00 0.00 O ATOM 630 NE2 GLN A 41 -5.092 -9.123 7.801 1.00 0.00 N ATOM 0 H GLN A 41 -4.616 -11.308 5.006 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.022 -9.334 6.136 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.800 -12.365 6.346 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.066 -11.224 7.456 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.052 -11.514 6.967 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.180 -12.200 8.324 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.488 -9.287 6.875 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.247 -8.231 8.271 1.00 0.00 H new ATOM 639 N GLU A 42 -1.452 -11.189 3.943 1.00 0.00 N ATOM 640 CA GLU A 42 -0.223 -11.301 3.167 1.00 0.00 C ATOM 641 C GLU A 42 0.021 -10.029 2.366 1.00 0.00 C ATOM 642 O GLU A 42 1.130 -9.495 2.349 1.00 0.00 O ATOM 643 CB GLU A 42 -0.291 -12.508 2.230 1.00 0.00 C ATOM 644 CG GLU A 42 1.043 -12.858 1.590 1.00 0.00 C ATOM 645 CD GLU A 42 1.301 -14.352 1.561 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.932 -15.038 2.537 1.00 0.00 O ATOM 647 OE2 GLU A 42 1.873 -14.836 0.561 1.00 0.00 O ATOM 0 H GLU A 42 -2.208 -11.796 3.627 1.00 0.00 H new ATOM 0 HA GLU A 42 0.607 -11.441 3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.654 -13.371 2.788 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.020 -12.307 1.445 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.067 -12.469 0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.846 -12.365 2.138 1.00 0.00 H new ATOM 654 N ALA A 43 -1.028 -9.545 1.707 1.00 0.00 N ATOM 655 CA ALA A 43 -0.934 -8.332 0.907 1.00 0.00 C ATOM 656 C ALA A 43 -0.685 -7.121 1.797 1.00 0.00 C ATOM 657 O ALA A 43 0.068 -6.219 1.437 1.00 0.00 O ATOM 658 CB ALA A 43 -2.201 -8.138 0.088 1.00 0.00 C ATOM 0 H ALA A 43 -1.953 -9.976 1.712 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.091 -8.435 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.115 -7.227 -0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.339 -8.991 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.058 -8.056 0.757 1.00 0.00 H new ATOM 664 N ILE A 44 -1.318 -7.118 2.965 1.00 0.00 N ATOM 665 CA ILE A 44 -1.163 -6.027 3.918 1.00 0.00 C ATOM 666 C ILE A 44 0.264 -5.988 4.456 1.00 0.00 C ATOM 667 O ILE A 44 0.877 -4.925 4.544 1.00 0.00 O ATOM 668 CB ILE A 44 -2.154 -6.170 5.095 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.594 -6.065 4.587 1.00 0.00 C ATOM 670 CG2 ILE A 44 -1.886 -5.119 6.166 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.627 -6.504 5.602 1.00 0.00 C ATOM 0 H ILE A 44 -1.945 -7.861 3.274 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.377 -5.096 3.393 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.011 -7.152 5.546 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.795 -5.033 4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.699 -6.673 3.688 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.597 -5.242 6.983 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.872 -5.238 6.547 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.997 -4.124 5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.624 -6.403 5.174 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.452 -7.545 5.872 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.550 -5.880 6.493 1.00 0.00 H new ATOM 683 N GLN A 45 0.784 -7.158 4.808 1.00 0.00 N ATOM 684 CA GLN A 45 2.139 -7.264 5.333 1.00 0.00 C ATOM 685 C GLN A 45 3.159 -6.890 4.264 1.00 0.00 C ATOM 686 O GLN A 45 4.149 -6.214 4.545 1.00 0.00 O ATOM 687 CB GLN A 45 2.401 -8.686 5.836 1.00 0.00 C ATOM 688 CG GLN A 45 1.937 -8.921 7.264 1.00 0.00 C ATOM 689 CD GLN A 45 2.509 -7.909 8.237 1.00 0.00 C ATOM 690 OE1 GLN A 45 3.604 -8.093 8.771 1.00 0.00 O ATOM 691 NE2 GLN A 45 1.770 -6.832 8.474 1.00 0.00 N ATOM 0 H GLN A 45 0.287 -8.046 4.739 1.00 0.00 H new ATOM 0 HA GLN A 45 2.241 -6.569 6.167 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.897 -9.394 5.178 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.469 -8.895 5.771 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.848 -8.879 7.300 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.228 -9.924 7.576 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.869 -6.720 8.010 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.104 -6.117 9.120 1.00 0.00 H new ATOM 700 N ASP A 46 2.909 -7.331 3.036 1.00 0.00 N ATOM 701 CA ASP A 46 3.803 -7.037 1.924 1.00 0.00 C ATOM 702 C ASP A 46 3.731 -5.561 1.552 1.00 0.00 C ATOM 703 O ASP A 46 4.756 -4.912 1.341 1.00 0.00 O ATOM 704 CB ASP A 46 3.444 -7.899 0.712 1.00 0.00 C ATOM 705 CG ASP A 46 3.714 -9.372 0.950 1.00 0.00 C ATOM 706 OD1 ASP A 46 2.990 -10.209 0.372 1.00 0.00 O ATOM 707 OD2 ASP A 46 4.650 -9.688 1.714 1.00 0.00 O ATOM 0 H ASP A 46 2.095 -7.893 2.786 1.00 0.00 H new ATOM 0 HA ASP A 46 4.822 -7.268 2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.390 -7.760 0.470 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.017 -7.562 -0.152 1.00 0.00 H new ATOM 712 N LEU A 47 2.513 -5.035 1.474 1.00 0.00 N ATOM 713 CA LEU A 47 2.310 -3.634 1.129 1.00 0.00 C ATOM 714 C LEU A 47 2.890 -2.727 2.208 1.00 0.00 C ATOM 715 O LEU A 47 3.467 -1.675 1.915 1.00 0.00 O ATOM 716 CB LEU A 47 0.814 -3.348 0.961 1.00 0.00 C ATOM 717 CG LEU A 47 0.283 -3.445 -0.471 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.650 -2.194 -1.257 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.821 -4.691 -1.161 1.00 0.00 C ATOM 0 H LEU A 47 1.654 -5.557 1.645 1.00 0.00 H new ATOM 0 HA LEU A 47 2.824 -3.432 0.189 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.256 -4.046 1.585 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.608 -2.347 1.340 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.804 -3.522 -0.432 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.266 -2.277 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.213 -1.320 -0.774 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.734 -2.088 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.431 -4.741 -2.178 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.910 -4.649 -1.191 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.508 -5.577 -0.609 1.00 0.00 H new ATOM 731 N TRP A 48 2.749 -3.149 3.459 1.00 0.00 N ATOM 732 CA TRP A 48 3.269 -2.378 4.574 1.00 0.00 C ATOM 733 C TRP A 48 4.789 -2.427 4.578 1.00 0.00 C ATOM 734 O TRP A 48 5.454 -1.410 4.773 1.00 0.00 O ATOM 735 CB TRP A 48 2.709 -2.894 5.900 1.00 0.00 C ATOM 736 CG TRP A 48 3.079 -2.042 7.079 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.403 -2.480 8.330 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.162 -0.608 7.122 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.682 -1.413 9.148 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.542 -0.254 8.431 1.00 0.00 C ATOM 741 CE3 TRP A 48 2.954 0.413 6.185 1.00 0.00 C ATOM 742 CZ2 TRP A 48 3.718 1.071 8.823 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.130 1.725 6.577 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.509 2.044 7.885 1.00 0.00 C ATOM 0 H TRP A 48 2.281 -4.016 3.723 1.00 0.00 H new ATOM 0 HA TRP A 48 2.952 -1.342 4.457 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.623 -2.950 5.829 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.070 -3.909 6.067 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.435 -3.516 8.633 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.950 -1.473 10.130 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.661 0.177 5.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.009 1.321 9.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.972 2.518 5.862 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.639 3.080 8.160 1.00 0.00 H new ATOM 755 N GLN A 49 5.333 -3.615 4.336 1.00 0.00 N ATOM 756 CA GLN A 49 6.776 -3.790 4.287 1.00 0.00 C ATOM 757 C GLN A 49 7.349 -2.971 3.138 1.00 0.00 C ATOM 758 O GLN A 49 8.462 -2.451 3.222 1.00 0.00 O ATOM 759 CB GLN A 49 7.133 -5.267 4.111 1.00 0.00 C ATOM 760 CG GLN A 49 8.458 -5.653 4.749 1.00 0.00 C ATOM 761 CD GLN A 49 9.445 -6.225 3.749 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.968 -7.323 3.936 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.704 -5.480 2.681 1.00 0.00 N ATOM 0 H GLN A 49 4.797 -4.467 4.172 1.00 0.00 H new ATOM 0 HA GLN A 49 7.206 -3.444 5.227 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.340 -5.878 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.171 -5.499 3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.896 -4.776 5.225 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.278 -6.386 5.535 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.247 -4.575 2.567 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.360 -5.812 1.974 1.00 0.00 H new ATOM 772 N TRP A 50 6.567 -2.851 2.068 1.00 0.00 N ATOM 773 CA TRP A 50 6.979 -2.083 0.903 1.00 0.00 C ATOM 774 C TRP A 50 7.042 -0.599 1.247 1.00 0.00 C ATOM 775 O TRP A 50 7.995 0.090 0.887 1.00 0.00 O ATOM 776 CB TRP A 50 6.007 -2.313 -0.257 1.00 0.00 C ATOM 777 CG TRP A 50 6.345 -1.524 -1.486 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.470 -1.639 -2.251 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.550 -0.498 -2.092 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.424 -0.747 -3.295 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.255 -0.035 -3.219 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.311 0.074 -1.791 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.761 0.972 -4.045 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.822 1.074 -2.611 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.546 1.513 -3.726 1.00 0.00 C ATOM 0 H TRP A 50 5.644 -3.277 1.987 1.00 0.00 H new ATOM 0 HA TRP A 50 7.971 -2.417 0.599 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.997 -3.374 -0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.999 -2.052 0.067 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.278 -2.330 -2.063 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.142 -0.633 -4.010 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.746 -0.259 -0.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.317 1.313 -4.906 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.866 1.524 -2.388 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.136 2.296 -4.347 1.00 0.00 H new ATOM 796 N ARG A 51 6.023 -0.114 1.955 1.00 0.00 N ATOM 797 CA ARG A 51 5.978 1.290 2.352 1.00 0.00 C ATOM 798 C ARG A 51 7.077 1.605 3.363 1.00 0.00 C ATOM 799 O ARG A 51 7.625 2.707 3.378 1.00 0.00 O ATOM 800 CB ARG A 51 4.612 1.646 2.943 1.00 0.00 C ATOM 801 CG ARG A 51 3.988 2.881 2.314 1.00 0.00 C ATOM 802 CD ARG A 51 3.573 3.895 3.366 1.00 0.00 C ATOM 803 NE ARG A 51 4.669 4.218 4.276 1.00 0.00 N ATOM 804 CZ ARG A 51 5.716 4.967 3.939 1.00 0.00 C ATOM 805 NH1 ARG A 51 5.812 5.474 2.716 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.671 5.210 4.827 1.00 0.00 N ATOM 0 H ARG A 51 5.224 -0.668 2.263 1.00 0.00 H new ATOM 0 HA ARG A 51 6.141 1.892 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.937 0.800 2.814 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.719 1.808 4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.699 3.339 1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.118 2.590 1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.228 4.806 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.732 3.502 3.937 1.00 0.00 H new ATOM 0 HE ARG A 51 4.629 3.848 5.226 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.081 5.290 2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.617 6.047 2.463 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.603 4.823 5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.474 5.784 4.569 1.00 0.00 H new ATOM 820 N LYS A 52 7.393 0.629 4.208 1.00 0.00 N ATOM 821 CA LYS A 52 8.425 0.800 5.225 1.00 0.00 C ATOM 822 C LYS A 52 9.803 0.873 4.581 1.00 0.00 C ATOM 823 O LYS A 52 10.705 1.541 5.088 1.00 0.00 O ATOM 824 CB LYS A 52 8.376 -0.351 6.231 1.00 0.00 C ATOM 825 CG LYS A 52 7.584 -0.027 7.488 1.00 0.00 C ATOM 826 CD LYS A 52 8.446 -0.134 8.737 1.00 0.00 C ATOM 827 CE LYS A 52 8.903 -1.564 8.979 1.00 0.00 C ATOM 828 NZ LYS A 52 8.645 -1.999 10.380 1.00 0.00 N ATOM 0 H LYS A 52 6.949 -0.289 4.209 1.00 0.00 H new ATOM 0 HA LYS A 52 8.237 1.736 5.751 1.00 0.00 H new ATOM 0 HB2 LYS A 52 7.937 -1.225 5.750 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.394 -0.620 6.512 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.176 0.981 7.412 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.737 -0.708 7.571 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.316 0.515 8.636 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.883 0.220 9.600 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.386 -2.232 8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.968 -1.646 8.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.970 -2.979 10.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 9.159 -1.377 11.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.625 -1.945 10.578 1.00 0.00 H new ATOM 842 N SER A 53 9.952 0.192 3.451 1.00 0.00 N ATOM 843 CA SER A 53 11.212 0.187 2.722 1.00 0.00 C ATOM 844 C SER A 53 11.175 1.205 1.585 1.00 0.00 C ATOM 845 O SER A 53 12.210 1.553 1.017 1.00 0.00 O ATOM 846 CB SER A 53 11.499 -1.209 2.165 1.00 0.00 C ATOM 847 OG SER A 53 12.307 -1.957 3.056 1.00 0.00 O ATOM 0 H SER A 53 9.214 -0.364 3.020 1.00 0.00 H new ATOM 0 HA SER A 53 12.009 0.462 3.412 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.560 -1.735 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.999 -1.123 1.200 1.00 0.00 H new ATOM 0 HG SER A 53 12.475 -2.846 2.678 1.00 0.00 H new ATOM 853 N LEU A 54 9.974 1.681 1.260 1.00 0.00 N ATOM 854 CA LEU A 54 9.803 2.660 0.193 1.00 0.00 C ATOM 855 C LEU A 54 10.345 4.023 0.614 1.00 0.00 C ATOM 856 O LEU A 54 11.007 4.678 -0.218 1.00 0.00 O ATOM 857 CB LEU A 54 8.325 2.779 -0.185 1.00 0.00 C ATOM 858 CG LEU A 54 8.007 3.847 -1.233 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.891 3.378 -2.154 1.00 0.00 C ATOM 860 CD2 LEU A 54 7.628 5.157 -0.558 1.00 0.00 C ATOM 861 OXT LEU A 54 10.102 4.423 1.771 1.00 0.00 O ATOM 0 H LEU A 54 9.107 1.404 1.721 1.00 0.00 H new ATOM 0 HA LEU A 54 10.366 2.318 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.982 1.814 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.752 2.995 0.717 1.00 0.00 H new ATOM 0 HG LEU A 54 8.900 4.015 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 54 6.679 4.151 -2.892 1.00 0.00 H new ATOM 0 HD12 LEU A 54 7.199 2.465 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.994 3.181 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.405 5.906 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.750 5.003 0.069 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.458 5.502 0.059 1.00 0.00 H new