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 11 MET CE :methyl -120:sc= -18.1! (180deg=-18.2!) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -3.46! 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= -0.0245 X(o=-0.025,f=-0.052) USER MOD Single : A 23 LYS NZ :NH3+ -146:sc=-0.00137 (180deg=-0.204) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc=-0.000692 X(o=-0.00069,f=-0.051) USER MOD Single : A 33 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.282) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 135:sc= -6.7! (180deg=-12.8!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.148 K(o=-0.15,f=-1) USER MOD Single : A 45 GLN :FLIP amide:sc= 0 F(o=-0.89,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.0119 X(o=-0.012,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot -37:sc= 0.0455 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.915 -6.236 -7.127 1.00 0.00 N ATOM 45 CA GLU A 5 2.820 -5.624 -8.094 1.00 0.00 C ATOM 46 C GLU A 5 2.162 -4.421 -8.762 1.00 0.00 C ATOM 47 O GLU A 5 2.785 -3.371 -8.929 1.00 0.00 O ATOM 48 CB GLU A 5 3.238 -6.646 -9.153 1.00 0.00 C ATOM 49 CG GLU A 5 2.084 -7.481 -9.686 1.00 0.00 C ATOM 50 CD GLU A 5 1.804 -7.222 -11.154 1.00 0.00 C ATOM 51 OE1 GLU A 5 2.754 -6.878 -11.888 1.00 0.00 O ATOM 52 OE2 GLU A 5 0.635 -7.364 -11.570 1.00 0.00 O ATOM 0 HA GLU A 5 3.708 -5.283 -7.561 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.710 -6.122 -9.984 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.989 -7.311 -8.727 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.310 -8.538 -9.544 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.187 -7.266 -9.106 1.00 0.00 H new ATOM 59 N ASP A 6 0.895 -4.577 -9.134 1.00 0.00 N ATOM 60 CA ASP A 6 0.150 -3.501 -9.776 1.00 0.00 C ATOM 61 C ASP A 6 -0.136 -2.385 -8.778 1.00 0.00 C ATOM 62 O ASP A 6 0.040 -1.205 -9.081 1.00 0.00 O ATOM 63 CB ASP A 6 -1.161 -4.036 -10.359 1.00 0.00 C ATOM 64 CG ASP A 6 -1.200 -3.944 -11.872 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.968 -3.111 -12.397 1.00 0.00 O ATOM 66 OD2 ASP A 6 -0.461 -4.706 -12.532 1.00 0.00 O ATOM 0 H ASP A 6 0.364 -5.438 -9.002 1.00 0.00 H new ATOM 0 HA ASP A 6 0.755 -3.097 -10.588 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.293 -5.075 -10.057 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.997 -3.475 -9.942 1.00 0.00 H new ATOM 71 N ILE A 7 -0.569 -2.770 -7.583 1.00 0.00 N ATOM 72 CA ILE A 7 -0.870 -1.808 -6.533 1.00 0.00 C ATOM 73 C ILE A 7 0.375 -1.007 -6.167 1.00 0.00 C ATOM 74 O ILE A 7 0.312 0.208 -5.981 1.00 0.00 O ATOM 75 CB ILE A 7 -1.416 -2.510 -5.271 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.663 -3.326 -5.618 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.728 -1.494 -4.180 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.871 -4.524 -4.717 1.00 0.00 C ATOM 0 H ILE A 7 -0.719 -3.744 -7.318 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.635 -1.133 -6.917 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.650 -3.187 -4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.539 -2.680 -5.558 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.589 -3.667 -6.651 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.111 -2.011 -3.300 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.819 -0.953 -3.916 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.477 -0.790 -4.542 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.773 -5.056 -5.021 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.013 -5.191 -4.795 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.977 -4.189 -3.685 1.00 0.00 H new ATOM 90 N LYS A 8 1.506 -1.698 -6.075 1.00 0.00 N ATOM 91 CA LYS A 8 2.769 -1.054 -5.741 1.00 0.00 C ATOM 92 C LYS A 8 3.192 -0.097 -6.850 1.00 0.00 C ATOM 93 O LYS A 8 3.599 1.034 -6.587 1.00 0.00 O ATOM 94 CB LYS A 8 3.859 -2.104 -5.514 1.00 0.00 C ATOM 95 CG LYS A 8 3.748 -2.816 -4.175 1.00 0.00 C ATOM 96 CD LYS A 8 4.543 -4.112 -4.167 1.00 0.00 C ATOM 97 CE LYS A 8 6.037 -3.855 -4.293 1.00 0.00 C ATOM 98 NZ LYS A 8 6.603 -4.464 -5.528 1.00 0.00 N ATOM 0 H LYS A 8 1.573 -2.704 -6.227 1.00 0.00 H new ATOM 0 HA LYS A 8 2.630 -0.485 -4.822 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.812 -2.843 -6.314 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.835 -1.623 -5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.109 -2.161 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.701 -3.029 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.344 -4.656 -3.244 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.212 -4.747 -4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.221 -2.781 -4.301 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.550 -4.260 -3.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.623 -4.266 -5.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.450 -5.493 -5.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.132 -4.059 -6.362 1.00 0.00 H new ATOM 112 N ALA A 9 3.088 -0.559 -8.093 1.00 0.00 N ATOM 113 CA ALA A 9 3.455 0.258 -9.242 1.00 0.00 C ATOM 114 C ALA A 9 2.556 1.485 -9.351 1.00 0.00 C ATOM 115 O ALA A 9 3.028 2.592 -9.614 1.00 0.00 O ATOM 116 CB ALA A 9 3.385 -0.566 -10.519 1.00 0.00 C ATOM 0 H ALA A 9 2.753 -1.493 -8.328 1.00 0.00 H new ATOM 0 HA ALA A 9 4.480 0.602 -9.101 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.662 0.057 -11.370 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.073 -1.408 -10.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.370 -0.938 -10.657 1.00 0.00 H new ATOM 122 N LYS A 10 1.257 1.282 -9.145 1.00 0.00 N ATOM 123 CA LYS A 10 0.295 2.375 -9.221 1.00 0.00 C ATOM 124 C LYS A 10 0.572 3.414 -8.139 1.00 0.00 C ATOM 125 O LYS A 10 0.614 4.617 -8.413 1.00 0.00 O ATOM 126 CB LYS A 10 -1.131 1.839 -9.079 1.00 0.00 C ATOM 127 CG LYS A 10 -1.553 0.927 -10.220 1.00 0.00 C ATOM 128 CD LYS A 10 -2.637 -0.046 -9.785 1.00 0.00 C ATOM 129 CE LYS A 10 -3.512 -0.464 -10.955 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.711 -1.226 -10.509 1.00 0.00 N ATOM 0 H LYS A 10 0.849 0.374 -8.925 1.00 0.00 H new ATOM 0 HA LYS A 10 0.398 2.853 -10.195 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.214 1.294 -8.139 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.823 2.680 -9.022 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.916 1.529 -11.053 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.688 0.371 -10.582 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.178 -0.928 -9.339 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.254 0.416 -9.014 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.829 0.422 -11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.929 -1.075 -11.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.281 -1.492 -11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.409 -2.085 -10.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.281 -0.634 -9.872 1.00 0.00 H new ATOM 144 N MET A 11 0.772 2.946 -6.911 1.00 0.00 N ATOM 145 CA MET A 11 1.056 3.843 -5.800 1.00 0.00 C ATOM 146 C MET A 11 2.344 4.610 -6.064 1.00 0.00 C ATOM 147 O MET A 11 2.421 5.814 -5.823 1.00 0.00 O ATOM 148 CB MET A 11 1.166 3.057 -4.492 1.00 0.00 C ATOM 149 CG MET A 11 -0.104 2.305 -4.126 1.00 0.00 C ATOM 150 SD MET A 11 0.223 0.838 -3.131 1.00 0.00 S ATOM 151 CE MET A 11 -1.074 0.962 -1.904 1.00 0.00 C ATOM 0 H MET A 11 0.743 1.957 -6.662 1.00 0.00 H new ATOM 0 HA MET A 11 0.235 4.554 -5.707 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.989 2.347 -4.573 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.417 3.745 -3.684 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.771 2.970 -3.578 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.625 2.013 -5.038 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.630 1.030 -0.911 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.672 1.853 -2.096 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.711 0.079 -1.957 1.00 0.00 H new ATOM 161 N GLN A 12 3.346 3.908 -6.589 1.00 0.00 N ATOM 162 CA GLN A 12 4.622 4.528 -6.914 1.00 0.00 C ATOM 163 C GLN A 12 4.410 5.629 -7.942 1.00 0.00 C ATOM 164 O GLN A 12 4.996 6.707 -7.845 1.00 0.00 O ATOM 165 CB GLN A 12 5.602 3.484 -7.453 1.00 0.00 C ATOM 166 CG GLN A 12 6.980 4.047 -7.763 1.00 0.00 C ATOM 167 CD GLN A 12 7.724 4.482 -6.516 1.00 0.00 C ATOM 168 OE1 GLN A 12 7.885 3.708 -5.572 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.183 5.729 -6.505 1.00 0.00 N ATOM 0 H GLN A 12 3.296 2.911 -6.797 1.00 0.00 H new ATOM 0 HA GLN A 12 5.045 4.961 -6.008 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.702 2.681 -6.723 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.187 3.042 -8.359 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.567 3.293 -8.288 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.878 4.898 -8.437 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.027 6.337 -7.309 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.691 6.078 -5.692 1.00 0.00 H new ATOM 299 N PRO A 22 0.627 7.211 3.331 1.00 0.00 N ATOM 300 CA PRO A 22 0.641 7.298 4.796 1.00 0.00 C ATOM 301 C PRO A 22 1.921 6.726 5.395 1.00 0.00 C ATOM 302 O PRO A 22 2.744 6.145 4.688 1.00 0.00 O ATOM 303 CB PRO A 22 -0.569 6.459 5.226 1.00 0.00 C ATOM 304 CG PRO A 22 -1.431 6.369 4.014 1.00 0.00 C ATOM 305 CD PRO A 22 -0.497 6.399 2.840 1.00 0.00 C ATOM 0 HA PRO A 22 0.598 8.332 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.262 5.470 5.565 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.100 6.929 6.053 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.020 5.452 4.021 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.136 7.200 3.974 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.176 5.397 2.554 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.965 6.846 1.963 1.00 0.00 H new ATOM 313 N LYS A 23 2.085 6.898 6.703 1.00 0.00 N ATOM 314 CA LYS A 23 3.269 6.400 7.397 1.00 0.00 C ATOM 315 C LYS A 23 2.894 5.503 8.577 1.00 0.00 C ATOM 316 O LYS A 23 3.739 4.781 9.106 1.00 0.00 O ATOM 317 CB LYS A 23 4.129 7.571 7.882 1.00 0.00 C ATOM 318 CG LYS A 23 3.485 8.386 8.994 1.00 0.00 C ATOM 319 CD LYS A 23 2.380 9.289 8.462 1.00 0.00 C ATOM 320 CE LYS A 23 1.046 8.995 9.132 1.00 0.00 C ATOM 321 NZ LYS A 23 -0.098 9.556 8.361 1.00 0.00 N ATOM 0 H LYS A 23 1.414 7.378 7.303 1.00 0.00 H new ATOM 0 HA LYS A 23 3.841 5.800 6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.086 7.186 8.234 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.341 8.228 7.038 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.075 7.714 9.747 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.244 8.992 9.488 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.650 10.332 8.629 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.285 9.153 7.385 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.921 7.917 9.234 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.045 9.413 10.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.843 9.863 9.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.227 10.370 7.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.478 8.827 7.724 1.00 0.00 H new ATOM 335 N VAL A 24 1.628 5.543 8.983 1.00 0.00 N ATOM 336 CA VAL A 24 1.161 4.722 10.092 1.00 0.00 C ATOM 337 C VAL A 24 0.514 3.446 9.573 1.00 0.00 C ATOM 338 O VAL A 24 -0.379 3.495 8.732 1.00 0.00 O ATOM 339 CB VAL A 24 0.152 5.481 10.978 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.243 4.641 12.184 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.726 6.819 11.419 1.00 0.00 C ATOM 0 H VAL A 24 0.911 6.133 8.562 1.00 0.00 H new ATOM 0 HA VAL A 24 2.032 4.473 10.698 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.744 5.672 10.388 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.955 5.195 12.796 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.701 3.712 11.846 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.644 4.414 12.776 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.001 7.339 12.043 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.640 6.653 11.989 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.951 7.425 10.542 1.00 0.00 H new ATOM 351 N GLU A 25 0.984 2.307 10.072 1.00 0.00 N ATOM 352 CA GLU A 25 0.468 0.999 9.652 1.00 0.00 C ATOM 353 C GLU A 25 -1.047 1.024 9.439 1.00 0.00 C ATOM 354 O GLU A 25 -1.548 0.506 8.442 1.00 0.00 O ATOM 355 CB GLU A 25 0.821 -0.095 10.675 1.00 0.00 C ATOM 356 CG GLU A 25 1.929 0.280 11.649 1.00 0.00 C ATOM 357 CD GLU A 25 2.443 -0.910 12.435 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.562 -0.798 13.673 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.728 -1.955 11.812 1.00 0.00 O ATOM 0 H GLU A 25 1.725 2.259 10.771 1.00 0.00 H new ATOM 0 HA GLU A 25 0.947 0.768 8.701 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.075 -0.345 11.243 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.118 -0.995 10.137 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.755 0.731 11.098 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.558 1.035 12.342 1.00 0.00 H new ATOM 366 N ALA A 26 -1.774 1.614 10.382 1.00 0.00 N ATOM 367 CA ALA A 26 -3.230 1.682 10.287 1.00 0.00 C ATOM 368 C ALA A 26 -3.688 2.593 9.150 1.00 0.00 C ATOM 369 O ALA A 26 -4.664 2.292 8.459 1.00 0.00 O ATOM 370 CB ALA A 26 -3.815 2.160 11.607 1.00 0.00 C ATOM 0 H ALA A 26 -1.383 2.050 11.217 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.593 0.678 10.068 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.901 2.208 11.528 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.539 1.465 12.400 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.424 3.150 11.841 1.00 0.00 H new ATOM 376 N LYS A 27 -2.981 3.701 8.951 1.00 0.00 N ATOM 377 CA LYS A 27 -3.334 4.638 7.891 1.00 0.00 C ATOM 378 C LYS A 27 -2.975 4.058 6.531 1.00 0.00 C ATOM 379 O LYS A 27 -3.688 4.259 5.544 1.00 0.00 O ATOM 380 CB LYS A 27 -2.614 5.971 8.100 1.00 0.00 C ATOM 381 CG LYS A 27 -3.365 7.166 7.533 1.00 0.00 C ATOM 382 CD LYS A 27 -3.924 8.051 8.637 1.00 0.00 C ATOM 383 CE LYS A 27 -3.832 9.523 8.272 1.00 0.00 C ATOM 384 NZ LYS A 27 -4.391 10.396 9.340 1.00 0.00 N ATOM 0 H LYS A 27 -2.168 3.970 9.504 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.410 4.811 7.925 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.456 6.125 9.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.629 5.919 7.636 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.696 7.750 6.901 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.179 6.817 6.898 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.964 7.786 8.825 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.377 7.870 9.562 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.790 9.789 8.095 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.369 9.700 7.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.309 11.392 9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.393 10.161 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.862 10.246 10.223 1.00 0.00 H new ATOM 398 N PHE A 28 -1.878 3.314 6.493 1.00 0.00 N ATOM 399 CA PHE A 28 -1.434 2.681 5.265 1.00 0.00 C ATOM 400 C PHE A 28 -2.397 1.568 4.885 1.00 0.00 C ATOM 401 O PHE A 28 -2.845 1.480 3.743 1.00 0.00 O ATOM 402 CB PHE A 28 -0.020 2.125 5.427 1.00 0.00 C ATOM 403 CG PHE A 28 0.474 1.393 4.214 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.944 2.089 3.113 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.461 0.010 4.174 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.394 1.417 1.993 1.00 0.00 C ATOM 407 CE2 PHE A 28 0.909 -0.668 3.058 1.00 0.00 C ATOM 408 CZ PHE A 28 1.377 0.037 1.965 1.00 0.00 C ATOM 0 H PHE A 28 -1.281 3.136 7.300 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.418 3.427 4.471 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.662 2.946 5.650 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.002 1.451 6.283 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.959 3.169 3.130 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.096 -0.545 5.025 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.759 1.971 1.140 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.894 -1.748 3.039 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.729 -0.491 1.091 1.00 0.00 H new ATOM 418 N ILE A 29 -2.720 0.728 5.861 1.00 0.00 N ATOM 419 CA ILE A 29 -3.640 -0.376 5.640 1.00 0.00 C ATOM 420 C ILE A 29 -4.997 0.148 5.184 1.00 0.00 C ATOM 421 O ILE A 29 -5.611 -0.409 4.276 1.00 0.00 O ATOM 422 CB ILE A 29 -3.809 -1.229 6.917 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.499 -1.948 7.244 1.00 0.00 C ATOM 424 CG2 ILE A 29 -4.938 -2.238 6.751 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.478 -2.574 8.622 1.00 0.00 C ATOM 0 H ILE A 29 -2.357 0.792 6.812 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.218 -1.009 4.859 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.066 -0.565 7.743 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.325 -2.724 6.499 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.675 -1.239 7.164 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.037 -2.826 7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.872 -1.710 6.556 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.714 -2.900 5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.519 -3.066 8.784 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.620 -1.800 9.376 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.280 -3.308 8.700 1.00 0.00 H new ATOM 437 N ASN A 30 -5.457 1.227 5.810 1.00 0.00 N ATOM 438 CA ASN A 30 -6.738 1.817 5.447 1.00 0.00 C ATOM 439 C ASN A 30 -6.696 2.374 4.025 1.00 0.00 C ATOM 440 O ASN A 30 -7.656 2.234 3.267 1.00 0.00 O ATOM 441 CB ASN A 30 -7.113 2.925 6.435 1.00 0.00 C ATOM 442 CG ASN A 30 -8.500 2.736 7.017 1.00 0.00 C ATOM 443 OD1 ASN A 30 -8.810 1.689 7.584 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.343 3.752 6.879 1.00 0.00 N ATOM 0 H ASN A 30 -4.966 1.706 6.565 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.496 1.035 5.488 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.383 2.949 7.244 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.062 3.890 5.931 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.290 3.683 7.251 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.043 4.602 6.401 1.00 0.00 H new ATOM 451 N TYR A 31 -5.580 3.008 3.668 1.00 0.00 N ATOM 452 CA TYR A 31 -5.425 3.586 2.334 1.00 0.00 C ATOM 453 C TYR A 31 -5.330 2.499 1.260 1.00 0.00 C ATOM 454 O TYR A 31 -6.057 2.535 0.268 1.00 0.00 O ATOM 455 CB TYR A 31 -4.204 4.527 2.312 1.00 0.00 C ATOM 456 CG TYR A 31 -3.140 4.221 1.270 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.412 4.297 -0.092 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.850 3.885 1.659 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.428 4.046 -1.031 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.864 3.628 0.728 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.156 3.711 -0.615 1.00 0.00 C ATOM 462 OH TYR A 31 -0.172 3.467 -1.544 1.00 0.00 O ATOM 0 H TYR A 31 -4.774 3.134 4.280 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.313 4.174 2.101 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.559 5.545 2.151 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.736 4.505 3.296 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.407 4.556 -0.422 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.614 3.824 2.711 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.654 4.112 -2.085 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.132 3.363 1.051 1.00 0.00 H new ATOM 0 HH TYR A 31 0.664 3.245 -1.084 1.00 0.00 H new ATOM 472 N VAL A 32 -4.436 1.534 1.462 1.00 0.00 N ATOM 473 CA VAL A 32 -4.262 0.444 0.503 1.00 0.00 C ATOM 474 C VAL A 32 -5.495 -0.450 0.442 1.00 0.00 C ATOM 475 O VAL A 32 -5.954 -0.822 -0.638 1.00 0.00 O ATOM 476 CB VAL A 32 -3.043 -0.428 0.853 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.761 -1.425 -0.261 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.828 0.442 1.124 1.00 0.00 C ATOM 0 H VAL A 32 -3.824 1.484 2.276 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.105 0.913 -0.468 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.267 -0.990 1.760 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.896 -2.032 0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.628 -2.070 -0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.556 -0.888 -1.187 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.975 -0.191 1.370 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.598 1.032 0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.038 1.109 1.960 1.00 0.00 H new ATOM 488 N LYS A 33 -6.015 -0.803 1.609 1.00 0.00 N ATOM 489 CA LYS A 33 -7.186 -1.669 1.694 1.00 0.00 C ATOM 490 C LYS A 33 -8.427 -0.992 1.120 1.00 0.00 C ATOM 491 O LYS A 33 -9.267 -1.642 0.505 1.00 0.00 O ATOM 492 CB LYS A 33 -7.440 -2.076 3.147 1.00 0.00 C ATOM 493 CG LYS A 33 -8.373 -3.266 3.294 1.00 0.00 C ATOM 494 CD LYS A 33 -8.222 -3.926 4.655 1.00 0.00 C ATOM 495 CE LYS A 33 -8.759 -3.040 5.767 1.00 0.00 C ATOM 496 NZ LYS A 33 -8.218 -3.430 7.099 1.00 0.00 N ATOM 0 H LYS A 33 -5.645 -0.504 2.511 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.982 -2.559 1.099 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.487 -2.312 3.621 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.861 -1.227 3.685 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.404 -2.940 3.159 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.163 -3.994 2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.752 -4.878 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.170 -4.146 4.839 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.501 -2.001 5.560 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.847 -3.100 5.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.335 -2.641 7.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.733 -4.262 7.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.208 -3.660 7.009 1.00 0.00 H new ATOM 510 N ASN A 34 -8.544 0.312 1.333 1.00 0.00 N ATOM 511 CA ASN A 34 -9.695 1.062 0.841 1.00 0.00 C ATOM 512 C ASN A 34 -9.577 1.369 -0.651 1.00 0.00 C ATOM 513 O ASN A 34 -10.570 1.338 -1.379 1.00 0.00 O ATOM 514 CB ASN A 34 -9.851 2.365 1.626 1.00 0.00 C ATOM 515 CG ASN A 34 -11.156 3.074 1.317 1.00 0.00 C ATOM 516 OD1 ASN A 34 -12.238 2.522 1.517 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.060 4.303 0.824 1.00 0.00 N ATOM 0 H ASN A 34 -7.859 0.872 1.841 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.578 0.439 0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.801 2.151 2.694 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.017 3.028 1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.904 4.828 0.595 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.142 4.722 0.674 1.00 0.00 H new ATOM 524 N CYS A 35 -8.367 1.691 -1.096 1.00 0.00 N ATOM 525 CA CYS A 35 -8.134 2.035 -2.497 1.00 0.00 C ATOM 526 C CYS A 35 -8.020 0.803 -3.396 1.00 0.00 C ATOM 527 O CYS A 35 -8.544 0.795 -4.510 1.00 0.00 O ATOM 528 CB CYS A 35 -6.867 2.881 -2.626 1.00 0.00 C ATOM 529 SG CYS A 35 -7.106 4.632 -2.244 1.00 0.00 S ATOM 0 H CYS A 35 -7.533 1.721 -0.509 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.002 2.604 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.104 2.476 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.485 2.791 -3.643 1.00 0.00 H new ATOM 0 HG CYS A 35 -5.978 5.264 -2.379 1.00 0.00 H new ATOM 535 N PHE A 36 -7.314 -0.224 -2.930 1.00 0.00 N ATOM 536 CA PHE A 36 -7.122 -1.432 -3.732 1.00 0.00 C ATOM 537 C PHE A 36 -7.857 -2.640 -3.153 1.00 0.00 C ATOM 538 O PHE A 36 -7.618 -3.773 -3.570 1.00 0.00 O ATOM 539 CB PHE A 36 -5.631 -1.743 -3.860 1.00 0.00 C ATOM 540 CG PHE A 36 -4.797 -0.537 -4.189 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.327 -0.333 -5.476 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.488 0.394 -3.211 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.563 0.778 -5.781 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.724 1.505 -3.509 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.261 1.698 -4.795 1.00 0.00 C ATOM 0 H PHE A 36 -6.869 -0.246 -2.012 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.546 -1.236 -4.717 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.276 -2.177 -2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.490 -2.496 -4.635 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.560 -1.050 -6.250 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.849 0.249 -2.203 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.203 0.927 -6.788 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.489 2.222 -2.737 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.664 2.567 -5.030 1.00 0.00 H new ATOM 555 N ARG A 37 -8.757 -2.402 -2.205 1.00 0.00 N ATOM 556 CA ARG A 37 -9.522 -3.486 -1.594 1.00 0.00 C ATOM 557 C ARG A 37 -8.607 -4.598 -1.079 1.00 0.00 C ATOM 558 O ARG A 37 -9.029 -5.747 -0.948 1.00 0.00 O ATOM 559 CB ARG A 37 -10.517 -4.059 -2.606 1.00 0.00 C ATOM 560 CG ARG A 37 -11.929 -3.522 -2.438 1.00 0.00 C ATOM 561 CD ARG A 37 -12.831 -4.530 -1.744 1.00 0.00 C ATOM 562 NE ARG A 37 -14.066 -3.918 -1.259 1.00 0.00 N ATOM 563 CZ ARG A 37 -15.071 -3.550 -2.050 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.992 -3.731 -3.363 1.00 0.00 N ATOM 565 NH2 ARG A 37 -16.159 -3.001 -1.527 1.00 0.00 N ATOM 0 H ARG A 37 -8.975 -1.473 -1.844 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.063 -3.074 -0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.169 -3.834 -3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.536 -5.145 -2.511 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.901 -2.599 -1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -12.343 -3.274 -3.415 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.074 -5.336 -2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.296 -4.979 -0.907 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.164 -3.764 -0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.158 -4.154 -3.770 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.765 -3.447 -3.964 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.225 -2.861 -0.519 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.929 -2.719 -2.133 1.00 0.00 H new ATOM 579 N MET A 38 -7.355 -4.254 -0.786 1.00 0.00 N ATOM 580 CA MET A 38 -6.396 -5.232 -0.283 1.00 0.00 C ATOM 581 C MET A 38 -6.710 -5.597 1.165 1.00 0.00 C ATOM 582 O MET A 38 -6.071 -5.103 2.094 1.00 0.00 O ATOM 583 CB MET A 38 -4.966 -4.690 -0.396 1.00 0.00 C ATOM 584 CG MET A 38 -4.326 -4.940 -1.752 1.00 0.00 C ATOM 585 SD MET A 38 -4.217 -6.694 -2.157 1.00 0.00 S ATOM 586 CE MET A 38 -2.546 -6.793 -2.795 1.00 0.00 C ATOM 0 H MET A 38 -6.983 -3.310 -0.888 1.00 0.00 H new ATOM 0 HA MET A 38 -6.476 -6.133 -0.892 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.976 -3.618 -0.201 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.350 -5.149 0.377 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.904 -4.429 -2.522 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.326 -4.506 -1.763 1.00 0.00 H new ATOM 0 HE1 MET A 38 -2.046 -7.664 -2.372 1.00 0.00 H new ATOM 0 HE2 MET A 38 -2.576 -6.884 -3.881 1.00 0.00 H new ATOM 0 HE3 MET A 38 -1.998 -5.891 -2.521 1.00 0.00 H new ATOM 596 N THR A 39 -7.707 -6.459 1.348 1.00 0.00 N ATOM 597 CA THR A 39 -8.118 -6.886 2.682 1.00 0.00 C ATOM 598 C THR A 39 -7.435 -8.190 3.095 1.00 0.00 C ATOM 599 O THR A 39 -7.792 -8.789 4.109 1.00 0.00 O ATOM 600 CB THR A 39 -9.637 -7.059 2.736 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.274 -6.178 1.828 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.220 -6.804 4.109 1.00 0.00 C ATOM 0 H THR A 39 -8.245 -6.876 0.588 1.00 0.00 H new ATOM 0 HA THR A 39 -7.813 -6.110 3.383 1.00 0.00 H new ATOM 0 HB THR A 39 -9.819 -8.100 2.470 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.245 -6.305 1.876 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.301 -6.944 4.077 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.785 -7.502 4.824 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.995 -5.783 4.416 1.00 0.00 H new ATOM 610 N ASP A 40 -6.451 -8.626 2.312 1.00 0.00 N ATOM 611 CA ASP A 40 -5.728 -9.856 2.616 1.00 0.00 C ATOM 612 C ASP A 40 -4.582 -9.575 3.580 1.00 0.00 C ATOM 613 O ASP A 40 -3.773 -8.678 3.349 1.00 0.00 O ATOM 614 CB ASP A 40 -5.189 -10.488 1.331 1.00 0.00 C ATOM 615 CG ASP A 40 -6.223 -11.347 0.631 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.149 -12.587 0.757 1.00 0.00 O ATOM 617 OD2 ASP A 40 -7.107 -10.779 -0.045 1.00 0.00 O ATOM 0 H ASP A 40 -6.138 -8.148 1.467 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.419 -10.554 3.088 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.856 -9.701 0.654 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.315 -11.096 1.567 1.00 0.00 H new ATOM 622 N GLN A 41 -4.518 -10.340 4.666 1.00 0.00 N ATOM 623 CA GLN A 41 -3.468 -10.156 5.662 1.00 0.00 C ATOM 624 C GLN A 41 -2.086 -10.291 5.029 1.00 0.00 C ATOM 625 O GLN A 41 -1.142 -9.609 5.427 1.00 0.00 O ATOM 626 CB GLN A 41 -3.629 -11.173 6.795 1.00 0.00 C ATOM 627 CG GLN A 41 -3.521 -10.560 8.182 1.00 0.00 C ATOM 628 CD GLN A 41 -4.855 -10.508 8.902 1.00 0.00 C ATOM 629 OE1 GLN A 41 -5.687 -11.403 8.756 1.00 0.00 O ATOM 630 NE2 GLN A 41 -5.065 -9.456 9.685 1.00 0.00 N ATOM 0 H GLN A 41 -5.177 -11.089 4.878 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.560 -9.150 6.071 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.598 -11.663 6.698 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.869 -11.947 6.688 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.814 -11.138 8.777 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.118 -9.551 8.099 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -4.347 -8.737 9.777 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.944 -9.367 10.195 1.00 0.00 H new ATOM 639 N GLU A 42 -1.977 -11.165 4.034 1.00 0.00 N ATOM 640 CA GLU A 42 -0.712 -11.373 3.340 1.00 0.00 C ATOM 641 C GLU A 42 -0.348 -10.144 2.517 1.00 0.00 C ATOM 642 O GLU A 42 0.789 -9.671 2.554 1.00 0.00 O ATOM 643 CB GLU A 42 -0.790 -12.606 2.439 1.00 0.00 C ATOM 644 CG GLU A 42 -0.541 -13.913 3.175 1.00 0.00 C ATOM 645 CD GLU A 42 -0.088 -15.026 2.250 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.847 -14.794 1.456 1.00 0.00 O ATOM 647 OE2 GLU A 42 -0.669 -16.129 2.321 1.00 0.00 O ATOM 0 H GLU A 42 -2.747 -11.739 3.691 1.00 0.00 H new ATOM 0 HA GLU A 42 0.065 -11.537 4.087 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.774 -12.643 1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.060 -12.506 1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.215 -13.754 3.944 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.455 -14.218 3.685 1.00 0.00 H new ATOM 654 N ALA A 43 -1.326 -9.627 1.780 1.00 0.00 N ATOM 655 CA ALA A 43 -1.116 -8.447 0.952 1.00 0.00 C ATOM 656 C ALA A 43 -0.864 -7.224 1.823 1.00 0.00 C ATOM 657 O ALA A 43 -0.059 -6.359 1.481 1.00 0.00 O ATOM 658 CB ALA A 43 -2.315 -8.217 0.044 1.00 0.00 C ATOM 0 H ALA A 43 -2.272 -10.007 1.740 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.237 -8.613 0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.143 -7.332 -0.568 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.454 -9.084 -0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.208 -8.070 0.651 1.00 0.00 H new ATOM 664 N ILE A 44 -1.553 -7.167 2.956 1.00 0.00 N ATOM 665 CA ILE A 44 -1.404 -6.061 3.890 1.00 0.00 C ATOM 666 C ILE A 44 -0.008 -6.069 4.506 1.00 0.00 C ATOM 667 O ILE A 44 0.627 -5.024 4.646 1.00 0.00 O ATOM 668 CB ILE A 44 -2.467 -6.130 5.008 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.862 -5.897 4.423 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.172 -5.116 6.105 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.985 -6.312 5.349 1.00 0.00 C ATOM 0 H ILE A 44 -2.223 -7.878 3.250 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.546 -5.134 3.334 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.433 -7.125 5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.974 -4.840 4.181 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.951 -6.449 3.487 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.936 -5.186 6.880 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.194 -5.324 6.539 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.175 -4.111 5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.944 -6.118 4.868 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.899 -7.376 5.571 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.922 -5.742 6.276 1.00 0.00 H new ATOM 683 N GLN A 45 0.463 -7.258 4.865 1.00 0.00 N ATOM 684 CA GLN A 45 1.785 -7.408 5.458 1.00 0.00 C ATOM 685 C GLN A 45 2.870 -7.093 4.434 1.00 0.00 C ATOM 686 O GLN A 45 3.867 -6.442 4.749 1.00 0.00 O ATOM 687 CB GLN A 45 1.967 -8.830 5.996 1.00 0.00 C ATOM 688 CG GLN A 45 1.788 -8.935 7.503 1.00 0.00 C ATOM 689 CD GLN A 45 0.779 -9.995 7.899 1.00 0.00 C ATOM 690 OE1 GLN A 45 -0.412 -9.560 8.292 1.00 0.00 O flip ATOM 691 NE2 GLN A 45 1.067 -11.191 7.853 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.052 -8.132 4.755 1.00 0.00 H new ATOM 0 HA GLN A 45 1.873 -6.704 6.285 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.251 -9.490 5.506 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.962 -9.186 5.730 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.749 -9.163 7.964 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.468 -7.970 7.895 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.995 -11.481 7.545 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.378 -11.892 8.123 1.00 0.00 H new ATOM 700 N ASP A 46 2.666 -7.556 3.206 1.00 0.00 N ATOM 701 CA ASP A 46 3.623 -7.321 2.133 1.00 0.00 C ATOM 702 C ASP A 46 3.626 -5.852 1.726 1.00 0.00 C ATOM 703 O ASP A 46 4.684 -5.250 1.541 1.00 0.00 O ATOM 704 CB ASP A 46 3.292 -8.197 0.923 1.00 0.00 C ATOM 705 CG ASP A 46 4.026 -9.524 0.953 1.00 0.00 C ATOM 706 OD1 ASP A 46 5.181 -9.553 1.427 1.00 0.00 O ATOM 707 OD2 ASP A 46 3.444 -10.534 0.504 1.00 0.00 O ATOM 0 H ASP A 46 1.846 -8.096 2.929 1.00 0.00 H new ATOM 0 HA ASP A 46 4.616 -7.583 2.499 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.218 -8.379 0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.550 -7.662 0.009 1.00 0.00 H new ATOM 712 N LEU A 47 2.434 -5.277 1.592 1.00 0.00 N ATOM 713 CA LEU A 47 2.307 -3.878 1.209 1.00 0.00 C ATOM 714 C LEU A 47 2.889 -2.977 2.290 1.00 0.00 C ATOM 715 O LEU A 47 3.526 -1.959 1.998 1.00 0.00 O ATOM 716 CB LEU A 47 0.832 -3.530 0.979 1.00 0.00 C ATOM 717 CG LEU A 47 0.342 -3.663 -0.465 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.705 -2.418 -1.260 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.925 -4.909 -1.119 1.00 0.00 C ATOM 0 H LEU A 47 1.547 -5.757 1.743 1.00 0.00 H new ATOM 0 HA LEU A 47 2.861 -3.718 0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.222 -4.174 1.612 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.663 -2.505 1.309 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.743 -3.764 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.351 -2.525 -2.285 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.237 -1.546 -0.804 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.787 -2.290 -1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.564 -4.984 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.013 -4.844 -1.121 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.616 -5.792 -0.560 1.00 0.00 H new ATOM 731 N TRP A 48 2.687 -3.366 3.543 1.00 0.00 N ATOM 732 CA TRP A 48 3.208 -2.598 4.658 1.00 0.00 C ATOM 733 C TRP A 48 4.722 -2.723 4.707 1.00 0.00 C ATOM 734 O TRP A 48 5.434 -1.737 4.897 1.00 0.00 O ATOM 735 CB TRP A 48 2.587 -3.060 5.977 1.00 0.00 C ATOM 736 CG TRP A 48 3.052 -2.272 7.165 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.342 -2.762 8.406 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.281 -0.855 7.230 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.735 -1.743 9.238 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.706 -0.564 8.541 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.170 0.198 6.312 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.019 0.729 8.953 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.480 1.478 6.723 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.901 1.735 8.033 1.00 0.00 C ATOM 0 H TRP A 48 2.169 -4.204 3.808 1.00 0.00 H new ATOM 0 HA TRP A 48 2.943 -1.551 4.513 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.502 -2.986 5.904 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.825 -4.112 6.133 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.272 -3.801 8.692 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.005 -1.847 10.216 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.847 0.010 5.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.343 0.931 9.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.396 2.295 6.022 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.138 2.748 8.324 1.00 0.00 H new ATOM 755 N GLN A 49 5.209 -3.944 4.507 1.00 0.00 N ATOM 756 CA GLN A 49 6.641 -4.197 4.498 1.00 0.00 C ATOM 757 C GLN A 49 7.289 -3.397 3.377 1.00 0.00 C ATOM 758 O GLN A 49 8.419 -2.926 3.502 1.00 0.00 O ATOM 759 CB GLN A 49 6.923 -5.689 4.313 1.00 0.00 C ATOM 760 CG GLN A 49 8.370 -6.073 4.577 1.00 0.00 C ATOM 761 CD GLN A 49 8.987 -6.854 3.433 1.00 0.00 C ATOM 762 OE1 GLN A 49 10.015 -6.462 2.881 1.00 0.00 O ATOM 763 NE2 GLN A 49 8.360 -7.967 3.071 1.00 0.00 N ATOM 0 H GLN A 49 4.632 -4.770 4.350 1.00 0.00 H new ATOM 0 HA GLN A 49 7.062 -3.887 5.454 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.277 -6.258 4.982 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.660 -5.976 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.955 -5.170 4.752 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.423 -6.669 5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 49 7.510 -8.255 3.556 1.00 0.00 H new ATOM 0 HE22 GLN A 49 8.728 -8.534 2.308 1.00 0.00 H new ATOM 772 N TRP A 50 6.547 -3.236 2.284 1.00 0.00 N ATOM 773 CA TRP A 50 7.026 -2.477 1.139 1.00 0.00 C ATOM 774 C TRP A 50 7.137 -1.001 1.501 1.00 0.00 C ATOM 775 O TRP A 50 8.129 -0.348 1.179 1.00 0.00 O ATOM 776 CB TRP A 50 6.081 -2.660 -0.052 1.00 0.00 C ATOM 777 CG TRP A 50 6.492 -1.885 -1.266 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.650 -2.023 -1.975 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.745 -0.850 -1.915 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.669 -1.137 -3.025 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.510 -0.405 -3.009 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.502 -0.256 -1.676 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.073 0.605 -3.862 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.070 0.747 -2.523 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.853 1.168 -3.605 1.00 0.00 C ATOM 0 H TRP A 50 5.610 -3.623 2.170 1.00 0.00 H new ATOM 0 HA TRP A 50 8.013 -2.847 0.860 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.031 -3.719 -0.306 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.077 -2.355 0.241 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.437 -2.726 -1.744 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.423 -1.040 -3.705 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.891 -0.575 -0.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.675 0.932 -4.696 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.112 1.214 -2.347 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.486 1.953 -4.250 1.00 0.00 H new ATOM 796 N ARG A 51 6.118 -0.482 2.183 1.00 0.00 N ATOM 797 CA ARG A 51 6.117 0.918 2.597 1.00 0.00 C ATOM 798 C ARG A 51 7.235 1.185 3.601 1.00 0.00 C ATOM 799 O ARG A 51 7.836 2.259 3.609 1.00 0.00 O ATOM 800 CB ARG A 51 4.772 1.301 3.219 1.00 0.00 C ATOM 801 CG ARG A 51 4.365 2.738 2.939 1.00 0.00 C ATOM 802 CD ARG A 51 4.821 3.671 4.048 1.00 0.00 C ATOM 803 NE ARG A 51 6.068 4.353 3.712 1.00 0.00 N ATOM 804 CZ ARG A 51 6.190 5.229 2.718 1.00 0.00 C ATOM 805 NH1 ARG A 51 5.143 5.533 1.961 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.361 5.804 2.480 1.00 0.00 N ATOM 0 H ARG A 51 5.288 -1.006 2.459 1.00 0.00 H new ATOM 0 HA ARG A 51 6.283 1.526 1.708 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.000 0.632 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.822 1.149 4.297 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.794 3.061 1.991 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.282 2.797 2.835 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.044 4.411 4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.956 3.102 4.968 1.00 0.00 H new ATOM 0 HE ARG A 51 6.894 4.145 4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.240 5.094 2.140 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.242 6.205 1.200 1.00 0.00 H new ATOM 0 HH21 ARG A 51 8.169 5.575 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.454 6.475 1.718 1.00 0.00 H new ATOM 820 N LYS A 52 7.505 0.196 4.448 1.00 0.00 N ATOM 821 CA LYS A 52 8.547 0.314 5.462 1.00 0.00 C ATOM 822 C LYS A 52 9.926 0.304 4.818 1.00 0.00 C ATOM 823 O LYS A 52 10.865 0.922 5.322 1.00 0.00 O ATOM 824 CB LYS A 52 8.434 -0.826 6.475 1.00 0.00 C ATOM 825 CG LYS A 52 7.194 -0.742 7.350 1.00 0.00 C ATOM 826 CD LYS A 52 7.450 -1.313 8.736 1.00 0.00 C ATOM 827 CE LYS A 52 7.243 -2.818 8.765 1.00 0.00 C ATOM 828 NZ LYS A 52 7.547 -3.395 10.104 1.00 0.00 N ATOM 0 H LYS A 52 7.015 -0.698 4.452 1.00 0.00 H new ATOM 0 HA LYS A 52 8.413 1.263 5.981 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.428 -1.776 5.941 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.319 -0.824 7.112 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.878 0.298 7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.376 -1.285 6.877 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.469 -1.079 9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.782 -0.839 9.455 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.212 -3.048 8.496 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.880 -3.287 8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.393 -4.423 10.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.538 -3.198 10.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.922 -2.967 10.817 1.00 0.00 H new ATOM 842 N SER A 53 10.037 -0.393 3.695 1.00 0.00 N ATOM 843 CA SER A 53 11.295 -0.478 2.968 1.00 0.00 C ATOM 844 C SER A 53 11.335 0.554 1.845 1.00 0.00 C ATOM 845 O SER A 53 12.389 0.813 1.265 1.00 0.00 O ATOM 846 CB SER A 53 11.485 -1.883 2.394 1.00 0.00 C ATOM 847 OG SER A 53 12.800 -2.058 1.896 1.00 0.00 O ATOM 0 H SER A 53 9.268 -0.909 3.267 1.00 0.00 H new ATOM 0 HA SER A 53 12.107 -0.269 3.664 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.284 -2.625 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.764 -2.053 1.594 1.00 0.00 H new ATOM 0 HG SER A 53 13.106 -1.225 1.480 1.00 0.00 H new ATOM 853 N LEU A 54 10.178 1.142 1.543 1.00 0.00 N ATOM 854 CA LEU A 54 10.085 2.146 0.489 1.00 0.00 C ATOM 855 C LEU A 54 11.008 3.326 0.777 1.00 0.00 C ATOM 856 O LEU A 54 11.675 3.310 1.833 1.00 0.00 O ATOM 857 CB LEU A 54 8.643 2.635 0.345 1.00 0.00 C ATOM 858 CG LEU A 54 8.279 3.178 -1.038 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.261 2.055 -2.063 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.932 3.884 -0.994 1.00 0.00 C ATOM 861 OXT LEU A 54 11.057 4.255 -0.056 1.00 0.00 O ATOM 0 H LEU A 54 9.296 0.940 2.013 1.00 0.00 H new ATOM 0 HA LEU A 54 10.399 1.683 -0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.970 1.811 0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.465 3.416 1.084 1.00 0.00 H new ATOM 0 HG LEU A 54 9.037 3.902 -1.336 1.00 0.00 H new ATOM 0 HD11 LEU A 54 8.000 2.459 -3.041 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.247 1.592 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.523 1.308 -1.771 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.688 4.264 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.163 3.180 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.979 4.714 -0.289 1.00 0.00 H new