USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=10 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 -117:sc= -18.3! (180deg=-18.5!) USER MOD Set 1.2: A 31 TYR OH : rot 59:sc= -3.23! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0468) USER MOD Single : A 12 GLN : amide:sc= -0.0145 X(o=-0.015,f=-0.2) USER MOD Single : A 23 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.33) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0453 K(o=-0.045,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.0635 K(o=-0.064,f=-0.75) USER MOD Single : A 35 CYS SG : rot 87:sc= 0.0736 USER MOD Single : A 38 MET CE :methyl -112:sc= -1.3 (180deg=-3.88!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 41 GLN : amide:sc=0.000139 K(o=0.00014,f=-1.7) USER MOD Single : A 45 GLN :FLIP amide:sc= -1.3 F(o=-2,f=-1.3) USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 52 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0254) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.744 -6.278 -7.444 1.00 0.00 N ATOM 45 CA GLU A 5 2.618 -5.639 -8.421 1.00 0.00 C ATOM 46 C GLU A 5 1.926 -4.438 -9.057 1.00 0.00 C ATOM 47 O GLU A 5 2.527 -3.374 -9.218 1.00 0.00 O ATOM 48 CB GLU A 5 3.025 -6.641 -9.504 1.00 0.00 C ATOM 49 CG GLU A 5 3.464 -7.990 -8.955 1.00 0.00 C ATOM 50 CD GLU A 5 3.886 -8.953 -10.047 1.00 0.00 C ATOM 51 OE1 GLU A 5 3.029 -9.731 -10.517 1.00 0.00 O ATOM 52 OE2 GLU A 5 5.074 -8.928 -10.434 1.00 0.00 O ATOM 0 HA GLU A 5 3.513 -5.292 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.185 -6.791 -10.182 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.838 -6.216 -10.093 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.294 -7.844 -8.263 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.646 -8.429 -8.384 1.00 0.00 H new ATOM 59 N ASP A 6 0.655 -4.612 -9.405 1.00 0.00 N ATOM 60 CA ASP A 6 -0.124 -3.539 -10.012 1.00 0.00 C ATOM 61 C ASP A 6 -0.416 -2.453 -8.984 1.00 0.00 C ATOM 62 O ASP A 6 -0.413 -1.263 -9.301 1.00 0.00 O ATOM 63 CB ASP A 6 -1.432 -4.089 -10.583 1.00 0.00 C ATOM 64 CG ASP A 6 -1.307 -4.474 -12.044 1.00 0.00 C ATOM 65 OD1 ASP A 6 -0.261 -5.041 -12.421 1.00 0.00 O ATOM 66 OD2 ASP A 6 -2.257 -4.208 -12.810 1.00 0.00 O ATOM 0 H ASP A 6 0.143 -5.485 -9.277 1.00 0.00 H new ATOM 0 HA ASP A 6 0.457 -3.105 -10.826 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.740 -4.961 -10.005 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.217 -3.340 -10.473 1.00 0.00 H new ATOM 71 N ILE A 7 -0.657 -2.877 -7.749 1.00 0.00 N ATOM 72 CA ILE A 7 -0.940 -1.950 -6.662 1.00 0.00 C ATOM 73 C ILE A 7 0.298 -1.127 -6.328 1.00 0.00 C ATOM 74 O ILE A 7 0.213 0.079 -6.100 1.00 0.00 O ATOM 75 CB ILE A 7 -1.412 -2.700 -5.399 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.638 -3.556 -5.720 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.719 -1.722 -4.273 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.798 -4.750 -4.804 1.00 0.00 C ATOM 0 H ILE A 7 -0.662 -3.860 -7.476 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.738 -1.286 -6.994 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.608 -3.356 -5.066 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.532 -2.935 -5.654 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.568 -3.905 -6.750 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.050 -2.273 -3.393 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.821 -1.154 -4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.506 -1.038 -4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.688 -5.311 -5.090 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.921 -5.392 -4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.900 -4.407 -3.774 1.00 0.00 H new ATOM 90 N LYS A 8 1.449 -1.789 -6.308 1.00 0.00 N ATOM 91 CA LYS A 8 2.708 -1.121 -6.011 1.00 0.00 C ATOM 92 C LYS A 8 3.064 -0.135 -7.117 1.00 0.00 C ATOM 93 O LYS A 8 3.476 0.993 -6.846 1.00 0.00 O ATOM 94 CB LYS A 8 3.830 -2.148 -5.846 1.00 0.00 C ATOM 95 CG LYS A 8 3.949 -2.697 -4.434 1.00 0.00 C ATOM 96 CD LYS A 8 5.337 -3.257 -4.170 1.00 0.00 C ATOM 97 CE LYS A 8 5.659 -4.409 -5.108 1.00 0.00 C ATOM 98 NZ LYS A 8 7.020 -4.961 -4.864 1.00 0.00 N ATOM 0 H LYS A 8 1.535 -2.788 -6.494 1.00 0.00 H new ATOM 0 HA LYS A 8 2.592 -0.572 -5.077 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.659 -2.975 -6.535 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.777 -1.688 -6.129 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.732 -1.907 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.205 -3.479 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.079 -2.468 -4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.403 -3.598 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.919 -5.199 -4.980 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.586 -4.068 -6.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.200 -5.744 -5.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.729 -4.214 -5.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.083 -5.311 -3.887 1.00 0.00 H new ATOM 112 N ALA A 9 2.901 -0.567 -8.364 1.00 0.00 N ATOM 113 CA ALA A 9 3.204 0.280 -9.510 1.00 0.00 C ATOM 114 C ALA A 9 2.298 1.507 -9.543 1.00 0.00 C ATOM 115 O ALA A 9 2.756 2.622 -9.798 1.00 0.00 O ATOM 116 CB ALA A 9 3.069 -0.512 -10.802 1.00 0.00 C ATOM 0 H ALA A 9 2.561 -1.498 -8.605 1.00 0.00 H new ATOM 0 HA ALA A 9 4.234 0.624 -9.413 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.298 0.133 -11.650 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.763 -1.353 -10.788 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.049 -0.885 -10.895 1.00 0.00 H new ATOM 122 N LYS A 10 1.011 1.299 -9.278 1.00 0.00 N ATOM 123 CA LYS A 10 0.052 2.396 -9.277 1.00 0.00 C ATOM 124 C LYS A 10 0.376 3.391 -8.167 1.00 0.00 C ATOM 125 O LYS A 10 0.413 4.603 -8.393 1.00 0.00 O ATOM 126 CB LYS A 10 -1.372 1.858 -9.105 1.00 0.00 C ATOM 127 CG LYS A 10 -2.299 2.217 -10.256 1.00 0.00 C ATOM 128 CD LYS A 10 -3.023 0.993 -10.794 1.00 0.00 C ATOM 129 CE LYS A 10 -4.299 1.376 -11.526 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.031 2.297 -12.665 1.00 0.00 N ATOM 0 H LYS A 10 0.611 0.386 -9.063 1.00 0.00 H new ATOM 0 HA LYS A 10 0.119 2.912 -10.235 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.333 0.773 -9.005 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.790 2.248 -8.177 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.029 2.954 -9.920 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.723 2.681 -11.057 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.364 0.448 -11.470 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.263 0.320 -9.971 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.790 0.476 -11.895 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.989 1.852 -10.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.897 2.413 -13.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.729 3.223 -12.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.279 1.899 -13.264 1.00 0.00 H new ATOM 144 N MET A 11 0.622 2.871 -6.968 1.00 0.00 N ATOM 145 CA MET A 11 0.952 3.718 -5.832 1.00 0.00 C ATOM 146 C MET A 11 2.246 4.475 -6.099 1.00 0.00 C ATOM 147 O MET A 11 2.350 5.665 -5.807 1.00 0.00 O ATOM 148 CB MET A 11 1.080 2.879 -4.561 1.00 0.00 C ATOM 149 CG MET A 11 -0.195 2.135 -4.198 1.00 0.00 C ATOM 150 SD MET A 11 0.121 0.658 -3.213 1.00 0.00 S ATOM 151 CE MET A 11 -1.120 0.832 -1.934 1.00 0.00 C ATOM 0 H MET A 11 0.599 1.873 -6.761 1.00 0.00 H new ATOM 0 HA MET A 11 0.148 4.440 -5.690 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.888 2.159 -4.690 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.361 3.529 -3.732 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.855 2.802 -3.644 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.719 1.853 -5.111 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.632 0.939 -0.965 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.727 1.715 -2.134 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.758 -0.052 -1.923 1.00 0.00 H new ATOM 161 N GLN A 12 3.223 3.782 -6.681 1.00 0.00 N ATOM 162 CA GLN A 12 4.502 4.397 -7.010 1.00 0.00 C ATOM 163 C GLN A 12 4.278 5.573 -7.949 1.00 0.00 C ATOM 164 O GLN A 12 4.832 6.655 -7.751 1.00 0.00 O ATOM 165 CB GLN A 12 5.442 3.374 -7.654 1.00 0.00 C ATOM 166 CG GLN A 12 6.750 3.192 -6.902 1.00 0.00 C ATOM 167 CD GLN A 12 7.846 4.109 -7.410 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.131 4.150 -8.607 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.467 4.850 -6.500 1.00 0.00 N ATOM 0 H GLN A 12 3.151 2.796 -6.933 1.00 0.00 H new ATOM 0 HA GLN A 12 4.967 4.756 -6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.932 2.413 -7.716 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.660 3.686 -8.675 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.585 3.382 -5.841 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.076 2.156 -6.993 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.198 4.784 -5.518 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.213 5.485 -6.783 1.00 0.00 H new ATOM 299 N PRO A 22 1.010 7.009 3.125 1.00 0.00 N ATOM 300 CA PRO A 22 0.916 7.196 4.576 1.00 0.00 C ATOM 301 C PRO A 22 2.138 6.647 5.304 1.00 0.00 C ATOM 302 O PRO A 22 2.955 5.938 4.717 1.00 0.00 O ATOM 303 CB PRO A 22 -0.338 6.408 4.956 1.00 0.00 C ATOM 304 CG PRO A 22 -1.168 6.406 3.720 1.00 0.00 C ATOM 305 CD PRO A 22 -0.197 6.364 2.572 1.00 0.00 C ATOM 0 HA PRO A 22 0.868 8.249 4.853 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.090 5.394 5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.865 6.877 5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.835 5.544 3.699 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.795 7.296 3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.004 5.342 2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.578 6.901 1.703 1.00 0.00 H new ATOM 313 N LYS A 23 2.261 6.982 6.583 1.00 0.00 N ATOM 314 CA LYS A 23 3.390 6.526 7.387 1.00 0.00 C ATOM 315 C LYS A 23 2.929 5.662 8.559 1.00 0.00 C ATOM 316 O LYS A 23 3.729 4.949 9.164 1.00 0.00 O ATOM 317 CB LYS A 23 4.191 7.725 7.902 1.00 0.00 C ATOM 318 CG LYS A 23 3.453 8.557 8.941 1.00 0.00 C ATOM 319 CD LYS A 23 2.415 9.467 8.298 1.00 0.00 C ATOM 320 CE LYS A 23 1.013 9.172 8.812 1.00 0.00 C ATOM 321 NZ LYS A 23 -0.035 9.590 7.840 1.00 0.00 N ATOM 0 H LYS A 23 1.594 7.567 7.086 1.00 0.00 H new ATOM 0 HA LYS A 23 4.028 5.914 6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.126 7.367 8.334 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.454 8.364 7.059 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.964 7.896 9.657 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.169 9.159 9.501 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.666 10.508 8.503 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.440 9.340 7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.917 8.105 9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.857 9.689 9.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.933 9.743 8.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.256 10.473 7.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.161 8.846 7.124 1.00 0.00 H new ATOM 335 N VAL A 24 1.640 5.723 8.875 1.00 0.00 N ATOM 336 CA VAL A 24 1.089 4.936 9.969 1.00 0.00 C ATOM 337 C VAL A 24 0.449 3.662 9.436 1.00 0.00 C ATOM 338 O VAL A 24 -0.366 3.707 8.519 1.00 0.00 O ATOM 339 CB VAL A 24 0.041 5.734 10.772 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.451 4.927 11.966 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.613 7.072 11.221 1.00 0.00 C ATOM 0 H VAL A 24 0.960 6.308 8.390 1.00 0.00 H new ATOM 0 HA VAL A 24 1.915 4.683 10.634 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.811 5.930 10.122 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.189 5.508 12.519 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.906 4.000 11.616 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.390 4.694 12.619 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.142 7.619 11.786 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.485 6.901 11.852 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.906 7.654 10.347 1.00 0.00 H new ATOM 351 N GLU A 25 0.836 2.526 10.007 1.00 0.00 N ATOM 352 CA GLU A 25 0.311 1.231 9.582 1.00 0.00 C ATOM 353 C GLU A 25 -1.202 1.268 9.371 1.00 0.00 C ATOM 354 O GLU A 25 -1.706 0.764 8.370 1.00 0.00 O ATOM 355 CB GLU A 25 0.662 0.156 10.613 1.00 0.00 C ATOM 356 CG GLU A 25 0.252 -1.245 10.193 1.00 0.00 C ATOM 357 CD GLU A 25 0.445 -2.265 11.298 1.00 0.00 C ATOM 358 OE1 GLU A 25 -0.235 -2.149 12.340 1.00 0.00 O ATOM 359 OE2 GLU A 25 1.276 -3.181 11.122 1.00 0.00 O ATOM 0 H GLU A 25 1.514 2.475 10.768 1.00 0.00 H new ATOM 0 HA GLU A 25 0.775 0.990 8.626 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.737 0.173 10.792 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.178 0.399 11.559 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.795 -1.238 9.889 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.835 -1.544 9.322 1.00 0.00 H new ATOM 366 N ALA A 26 -1.925 1.856 10.317 1.00 0.00 N ATOM 367 CA ALA A 26 -3.379 1.933 10.220 1.00 0.00 C ATOM 368 C ALA A 26 -3.825 2.797 9.043 1.00 0.00 C ATOM 369 O ALA A 26 -4.802 2.477 8.361 1.00 0.00 O ATOM 370 CB ALA A 26 -3.958 2.478 11.516 1.00 0.00 C ATOM 0 H ALA A 26 -1.532 2.284 11.155 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.754 0.924 10.049 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.044 2.532 11.435 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.688 1.818 12.341 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.558 3.475 11.703 1.00 0.00 H new ATOM 376 N LYS A 27 -3.103 3.884 8.798 1.00 0.00 N ATOM 377 CA LYS A 27 -3.438 4.776 7.696 1.00 0.00 C ATOM 378 C LYS A 27 -3.059 4.139 6.368 1.00 0.00 C ATOM 379 O LYS A 27 -3.754 4.303 5.364 1.00 0.00 O ATOM 380 CB LYS A 27 -2.723 6.118 7.861 1.00 0.00 C ATOM 381 CG LYS A 27 -3.553 7.310 7.411 1.00 0.00 C ATOM 382 CD LYS A 27 -3.537 8.426 8.444 1.00 0.00 C ATOM 383 CE LYS A 27 -3.835 9.776 7.812 1.00 0.00 C ATOM 384 NZ LYS A 27 -5.290 10.095 7.843 1.00 0.00 N ATOM 0 H LYS A 27 -2.288 4.167 9.343 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.514 4.951 7.706 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.452 6.249 8.909 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.794 6.097 7.292 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.167 7.685 6.463 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.581 6.992 7.234 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.274 8.216 9.219 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.562 8.458 8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.282 10.553 8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.485 9.779 6.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.451 11.023 7.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.816 9.367 7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.620 10.118 8.829 1.00 0.00 H new ATOM 398 N PHE A 28 -1.964 3.389 6.375 1.00 0.00 N ATOM 399 CA PHE A 28 -1.507 2.704 5.179 1.00 0.00 C ATOM 400 C PHE A 28 -2.467 1.575 4.836 1.00 0.00 C ATOM 401 O PHE A 28 -2.908 1.440 3.696 1.00 0.00 O ATOM 402 CB PHE A 28 -0.093 2.155 5.377 1.00 0.00 C ATOM 403 CG PHE A 28 0.410 1.365 4.203 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.401 -0.020 4.231 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.887 2.007 3.072 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.858 -0.750 3.152 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.347 1.282 1.990 1.00 0.00 C ATOM 408 CZ PHE A 28 1.333 -0.099 2.029 1.00 0.00 C ATOM 0 H PHE A 28 -1.378 3.242 7.197 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.483 3.417 4.355 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.588 2.985 5.565 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.078 1.522 6.265 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.033 -0.534 5.106 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.899 3.086 3.036 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.844 -1.829 3.185 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.717 1.794 1.114 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.692 -0.668 1.184 1.00 0.00 H new ATOM 418 N ILE A 29 -2.796 0.774 5.844 1.00 0.00 N ATOM 419 CA ILE A 29 -3.714 -0.339 5.668 1.00 0.00 C ATOM 420 C ILE A 29 -5.071 0.164 5.193 1.00 0.00 C ATOM 421 O ILE A 29 -5.700 -0.441 4.326 1.00 0.00 O ATOM 422 CB ILE A 29 -3.884 -1.140 6.980 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.567 -1.819 7.357 1.00 0.00 C ATOM 424 CG2 ILE A 29 -4.993 -2.176 6.844 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.619 -2.551 8.680 1.00 0.00 C ATOM 0 H ILE A 29 -2.438 0.878 6.793 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.290 -1.002 4.914 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.163 -0.445 7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.294 -2.524 6.572 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.779 -1.067 7.398 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.093 -2.726 7.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.933 -1.674 6.615 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.747 -2.869 6.040 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.650 -3.008 8.882 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.861 -1.847 9.476 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.384 -3.327 8.637 1.00 0.00 H new ATOM 437 N ASN A 30 -5.517 1.279 5.764 1.00 0.00 N ATOM 438 CA ASN A 30 -6.800 1.860 5.391 1.00 0.00 C ATOM 439 C ASN A 30 -6.768 2.388 3.957 1.00 0.00 C ATOM 440 O ASN A 30 -7.734 2.233 3.210 1.00 0.00 O ATOM 441 CB ASN A 30 -7.169 2.989 6.355 1.00 0.00 C ATOM 442 CG ASN A 30 -8.655 3.284 6.359 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.480 2.381 6.216 1.00 0.00 O ATOM 444 ND2 ASN A 30 -9.006 4.555 6.522 1.00 0.00 N ATOM 0 H ASN A 30 -5.011 1.795 6.483 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.556 1.077 5.451 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.852 2.720 7.363 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.623 3.891 6.079 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.992 4.814 6.532 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.289 5.271 6.637 1.00 0.00 H new ATOM 451 N TYR A 31 -5.658 3.017 3.580 1.00 0.00 N ATOM 452 CA TYR A 31 -5.511 3.572 2.235 1.00 0.00 C ATOM 453 C TYR A 31 -5.421 2.467 1.180 1.00 0.00 C ATOM 454 O TYR A 31 -6.148 2.489 0.187 1.00 0.00 O ATOM 455 CB TYR A 31 -4.296 4.519 2.188 1.00 0.00 C ATOM 456 CG TYR A 31 -3.221 4.180 1.167 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.490 4.178 -0.197 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.925 3.891 1.577 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.499 3.896 -1.119 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.932 3.605 0.663 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.222 3.610 -0.683 1.00 0.00 C ATOM 462 OH TYR A 31 -0.230 3.335 -1.597 1.00 0.00 O ATOM 0 H TYR A 31 -4.848 3.156 4.184 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.402 4.153 1.997 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.655 5.528 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.837 4.537 3.176 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.489 4.400 -0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.691 3.890 2.631 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.724 3.900 -2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.068 3.378 1.002 1.00 0.00 H new ATOM 0 HH TYR A 31 -0.122 4.098 -2.202 1.00 0.00 H new ATOM 472 N VAL A 32 -4.527 1.506 1.394 1.00 0.00 N ATOM 473 CA VAL A 32 -4.354 0.403 0.451 1.00 0.00 C ATOM 474 C VAL A 32 -5.589 -0.488 0.400 1.00 0.00 C ATOM 475 O VAL A 32 -6.047 -0.875 -0.675 1.00 0.00 O ATOM 476 CB VAL A 32 -3.140 -0.467 0.820 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.870 -1.500 -0.264 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.916 0.400 1.061 1.00 0.00 C ATOM 0 H VAL A 32 -3.913 1.467 2.208 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.193 0.857 -0.527 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.366 -0.999 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.008 -2.105 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.742 -2.143 -0.379 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.666 -0.993 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.067 -0.233 1.321 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.685 0.963 0.157 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.116 1.093 1.879 1.00 0.00 H new ATOM 488 N LYS A 33 -6.110 -0.823 1.572 1.00 0.00 N ATOM 489 CA LYS A 33 -7.283 -1.687 1.670 1.00 0.00 C ATOM 490 C LYS A 33 -8.512 -1.049 1.029 1.00 0.00 C ATOM 491 O LYS A 33 -9.330 -1.737 0.424 1.00 0.00 O ATOM 492 CB LYS A 33 -7.577 -2.019 3.134 1.00 0.00 C ATOM 493 CG LYS A 33 -8.615 -3.115 3.311 1.00 0.00 C ATOM 494 CD LYS A 33 -8.764 -3.511 4.771 1.00 0.00 C ATOM 495 CE LYS A 33 -9.845 -2.695 5.461 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.633 -3.516 6.420 1.00 0.00 N ATOM 0 H LYS A 33 -5.740 -0.511 2.470 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.058 -2.605 1.126 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.651 -2.324 3.622 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.922 -1.118 3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.576 -2.773 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.328 -3.987 2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.008 -4.571 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.814 -3.369 5.287 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.387 -1.859 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.513 -2.271 4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.360 -2.923 6.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.091 -4.299 5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.000 -3.900 7.150 1.00 0.00 H new ATOM 510 N ASN A 34 -8.650 0.263 1.174 1.00 0.00 N ATOM 511 CA ASN A 34 -9.797 0.971 0.614 1.00 0.00 C ATOM 512 C ASN A 34 -9.645 1.204 -0.888 1.00 0.00 C ATOM 513 O ASN A 34 -10.618 1.120 -1.638 1.00 0.00 O ATOM 514 CB ASN A 34 -9.992 2.312 1.325 1.00 0.00 C ATOM 515 CG ASN A 34 -10.706 2.164 2.654 1.00 0.00 C ATOM 516 OD1 ASN A 34 -10.387 1.281 3.449 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.680 3.033 2.902 1.00 0.00 N ATOM 0 H ASN A 34 -7.987 0.857 1.672 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.674 0.342 0.770 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.020 2.778 1.488 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.563 2.981 0.682 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.196 2.984 3.780 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.911 3.750 2.214 1.00 0.00 H new ATOM 524 N CYS A 35 -8.431 1.525 -1.319 1.00 0.00 N ATOM 525 CA CYS A 35 -8.169 1.801 -2.729 1.00 0.00 C ATOM 526 C CYS A 35 -8.009 0.529 -3.563 1.00 0.00 C ATOM 527 O CYS A 35 -8.505 0.457 -4.687 1.00 0.00 O ATOM 528 CB CYS A 35 -6.914 2.664 -2.869 1.00 0.00 C ATOM 529 SG CYS A 35 -7.087 4.331 -2.191 1.00 0.00 S ATOM 0 H CYS A 35 -7.613 1.601 -0.715 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.039 2.334 -3.112 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.084 2.164 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.652 2.738 -3.925 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.785 4.319 -0.927 1.00 0.00 H new ATOM 535 N PHE A 36 -7.296 -0.459 -3.031 1.00 0.00 N ATOM 536 CA PHE A 36 -7.061 -1.700 -3.768 1.00 0.00 C ATOM 537 C PHE A 36 -7.773 -2.900 -3.143 1.00 0.00 C ATOM 538 O PHE A 36 -7.493 -4.044 -3.499 1.00 0.00 O ATOM 539 CB PHE A 36 -5.559 -1.973 -3.860 1.00 0.00 C ATOM 540 CG PHE A 36 -4.756 -0.758 -4.228 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.291 -0.583 -5.521 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.469 0.211 -3.279 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.554 0.536 -5.862 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.732 1.331 -3.613 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.274 1.494 -4.906 1.00 0.00 C ATOM 0 H PHE A 36 -6.874 -0.428 -2.103 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.477 -1.566 -4.766 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.207 -2.356 -2.902 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.383 -2.754 -4.600 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.507 -1.329 -6.271 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.826 0.089 -2.267 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.198 0.661 -6.874 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.514 2.078 -2.864 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.698 2.369 -5.169 1.00 0.00 H new ATOM 555 N ARG A 37 -8.694 -2.643 -2.220 1.00 0.00 N ATOM 556 CA ARG A 37 -9.437 -3.720 -1.570 1.00 0.00 C ATOM 557 C ARG A 37 -8.496 -4.753 -0.949 1.00 0.00 C ATOM 558 O ARG A 37 -8.882 -5.902 -0.735 1.00 0.00 O ATOM 559 CB ARG A 37 -10.362 -4.405 -2.578 1.00 0.00 C ATOM 560 CG ARG A 37 -11.579 -5.058 -1.941 1.00 0.00 C ATOM 561 CD ARG A 37 -12.855 -4.291 -2.252 1.00 0.00 C ATOM 562 NE ARG A 37 -13.700 -5.001 -3.210 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.992 -4.737 -3.398 1.00 0.00 C ATOM 564 NH1 ARG A 37 -15.590 -3.783 -2.695 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.687 -5.429 -4.290 1.00 0.00 N ATOM 0 H ARG A 37 -8.944 -1.705 -1.906 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.032 -3.278 -0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.696 -3.670 -3.310 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.797 -5.162 -3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.673 -6.082 -2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.440 -5.111 -0.861 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.412 -4.125 -1.330 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.600 -3.309 -2.651 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.275 -5.742 -3.767 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.060 -3.248 -2.007 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.580 -3.585 -2.843 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.232 -6.164 -4.832 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.676 -5.227 -4.434 1.00 0.00 H new ATOM 579 N MET A 38 -7.264 -4.342 -0.659 1.00 0.00 N ATOM 580 CA MET A 38 -6.283 -5.241 -0.062 1.00 0.00 C ATOM 581 C MET A 38 -6.681 -5.598 1.367 1.00 0.00 C ATOM 582 O MET A 38 -6.158 -5.035 2.328 1.00 0.00 O ATOM 583 CB MET A 38 -4.891 -4.600 -0.078 1.00 0.00 C ATOM 584 CG MET A 38 -4.281 -4.510 -1.467 1.00 0.00 C ATOM 585 SD MET A 38 -3.649 -6.094 -2.052 1.00 0.00 S ATOM 586 CE MET A 38 -5.121 -6.792 -2.795 1.00 0.00 C ATOM 0 H MET A 38 -6.923 -3.395 -0.827 1.00 0.00 H new ATOM 0 HA MET A 38 -6.254 -6.156 -0.653 1.00 0.00 H new ATOM 0 HB2 MET A 38 -4.956 -3.598 0.347 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.227 -5.177 0.565 1.00 0.00 H new ATOM 0 HG2 MET A 38 -5.032 -4.142 -2.166 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.471 -3.781 -1.457 1.00 0.00 H new ATOM 0 HE1 MET A 38 -5.453 -7.649 -2.209 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.910 -6.040 -2.816 1.00 0.00 H new ATOM 0 HE3 MET A 38 -4.898 -7.113 -3.813 1.00 0.00 H new ATOM 596 N THR A 39 -7.617 -6.535 1.497 1.00 0.00 N ATOM 597 CA THR A 39 -8.094 -6.964 2.808 1.00 0.00 C ATOM 598 C THR A 39 -7.394 -8.242 3.272 1.00 0.00 C ATOM 599 O THR A 39 -7.711 -8.778 4.334 1.00 0.00 O ATOM 600 CB THR A 39 -9.606 -7.188 2.772 1.00 0.00 C ATOM 601 OG1 THR A 39 -9.975 -7.939 1.629 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.401 -5.900 2.752 1.00 0.00 C ATOM 0 H THR A 39 -8.060 -7.011 0.711 1.00 0.00 H new ATOM 0 HA THR A 39 -7.859 -6.172 3.519 1.00 0.00 H new ATOM 0 HB THR A 39 -9.840 -7.727 3.690 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.946 -8.073 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.466 -6.130 2.727 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.176 -5.320 3.647 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.134 -5.321 1.868 1.00 0.00 H new ATOM 610 N ASP A 40 -6.440 -8.725 2.480 1.00 0.00 N ATOM 611 CA ASP A 40 -5.705 -9.936 2.829 1.00 0.00 C ATOM 612 C ASP A 40 -4.522 -9.599 3.730 1.00 0.00 C ATOM 613 O ASP A 40 -3.695 -8.756 3.390 1.00 0.00 O ATOM 614 CB ASP A 40 -5.218 -10.646 1.563 1.00 0.00 C ATOM 615 CG ASP A 40 -5.656 -12.097 1.510 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.643 -12.394 0.803 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.012 -12.936 2.174 1.00 0.00 O ATOM 0 H ASP A 40 -6.159 -8.299 1.597 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.376 -10.604 3.369 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.599 -10.122 0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.130 -10.596 1.517 1.00 0.00 H new ATOM 622 N GLN A 41 -4.451 -10.253 4.885 1.00 0.00 N ATOM 623 CA GLN A 41 -3.372 -10.008 5.836 1.00 0.00 C ATOM 624 C GLN A 41 -2.003 -10.171 5.178 1.00 0.00 C ATOM 625 O GLN A 41 -1.052 -9.470 5.525 1.00 0.00 O ATOM 626 CB GLN A 41 -3.494 -10.957 7.030 1.00 0.00 C ATOM 627 CG GLN A 41 -4.106 -10.310 8.262 1.00 0.00 C ATOM 628 CD GLN A 41 -5.568 -9.956 8.069 1.00 0.00 C ATOM 629 OE1 GLN A 41 -6.265 -10.566 7.258 1.00 0.00 O ATOM 630 NE2 GLN A 41 -6.040 -8.964 8.816 1.00 0.00 N ATOM 0 H GLN A 41 -5.127 -10.956 5.185 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.460 -8.979 6.184 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.101 -11.815 6.741 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.505 -11.338 7.283 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.009 -10.988 9.110 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.547 -9.408 8.510 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.426 -8.486 9.476 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.016 -8.681 8.730 1.00 0.00 H new ATOM 639 N GLU A 42 -1.908 -11.094 4.226 1.00 0.00 N ATOM 640 CA GLU A 42 -0.651 -11.335 3.525 1.00 0.00 C ATOM 641 C GLU A 42 -0.290 -10.151 2.633 1.00 0.00 C ATOM 642 O GLU A 42 0.849 -9.682 2.636 1.00 0.00 O ATOM 643 CB GLU A 42 -0.744 -12.614 2.689 1.00 0.00 C ATOM 644 CG GLU A 42 0.472 -13.516 2.823 1.00 0.00 C ATOM 645 CD GLU A 42 0.350 -14.785 2.001 1.00 0.00 C ATOM 646 OE1 GLU A 42 0.143 -15.862 2.599 1.00 0.00 O ATOM 647 OE2 GLU A 42 0.462 -14.701 0.760 1.00 0.00 O ATOM 0 H GLU A 42 -2.682 -11.685 3.923 1.00 0.00 H new ATOM 0 HA GLU A 42 0.135 -11.456 4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.633 -13.170 2.987 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.873 -12.345 1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.362 -12.969 2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.611 -13.779 3.872 1.00 0.00 H new ATOM 654 N ALA A 43 -1.270 -9.668 1.875 1.00 0.00 N ATOM 655 CA ALA A 43 -1.057 -8.535 0.983 1.00 0.00 C ATOM 656 C ALA A 43 -0.846 -7.256 1.782 1.00 0.00 C ATOM 657 O ALA A 43 -0.044 -6.401 1.408 1.00 0.00 O ATOM 658 CB ALA A 43 -2.235 -8.381 0.033 1.00 0.00 C ATOM 0 H ALA A 43 -2.218 -10.044 1.861 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.159 -8.723 0.395 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.062 -7.531 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.342 -9.287 -0.563 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.146 -8.214 0.607 1.00 0.00 H new ATOM 664 N ILE A 44 -1.568 -7.140 2.890 1.00 0.00 N ATOM 665 CA ILE A 44 -1.461 -5.975 3.755 1.00 0.00 C ATOM 666 C ILE A 44 -0.095 -5.938 4.431 1.00 0.00 C ATOM 667 O ILE A 44 0.525 -4.880 4.545 1.00 0.00 O ATOM 668 CB ILE A 44 -2.569 -5.975 4.829 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.948 -5.950 4.169 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.409 -4.788 5.766 1.00 0.00 C ATOM 671 CD1 ILE A 44 -5.055 -6.468 5.061 1.00 0.00 C ATOM 0 H ILE A 44 -2.235 -7.842 3.210 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.580 -5.088 3.133 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.479 -6.889 5.416 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.181 -4.928 3.871 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.917 -6.548 3.258 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.200 -4.807 6.516 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.439 -4.843 6.261 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.473 -3.862 5.194 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.004 -6.421 4.527 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.846 -7.501 5.338 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -5.114 -5.856 5.961 1.00 0.00 H new ATOM 683 N GLN A 45 0.372 -7.103 4.868 1.00 0.00 N ATOM 684 CA GLN A 45 1.669 -7.209 5.522 1.00 0.00 C ATOM 685 C GLN A 45 2.786 -6.900 4.533 1.00 0.00 C ATOM 686 O GLN A 45 3.720 -6.162 4.844 1.00 0.00 O ATOM 687 CB GLN A 45 1.858 -8.611 6.108 1.00 0.00 C ATOM 688 CG GLN A 45 1.606 -8.682 7.605 1.00 0.00 C ATOM 689 CD GLN A 45 0.276 -9.328 7.942 1.00 0.00 C ATOM 690 OE1 GLN A 45 -0.770 -8.515 8.030 1.00 0.00 O flip ATOM 691 NE2 GLN A 45 0.190 -10.542 8.122 1.00 0.00 N flip ATOM 0 H GLN A 45 -0.130 -7.987 4.780 1.00 0.00 H new ATOM 0 HA GLN A 45 1.708 -6.483 6.334 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.184 -9.302 5.601 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.874 -8.948 5.902 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.410 -9.245 8.079 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.633 -7.675 8.023 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.020 -11.129 8.044 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.712 -10.961 8.349 1.00 0.00 H new ATOM 700 N ASP A 46 2.679 -7.467 3.335 1.00 0.00 N ATOM 701 CA ASP A 46 3.675 -7.247 2.296 1.00 0.00 C ATOM 702 C ASP A 46 3.662 -5.791 1.842 1.00 0.00 C ATOM 703 O ASP A 46 4.714 -5.181 1.642 1.00 0.00 O ATOM 704 CB ASP A 46 3.415 -8.169 1.103 1.00 0.00 C ATOM 705 CG ASP A 46 4.694 -8.737 0.521 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.878 -9.971 0.582 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.512 -7.948 0.003 1.00 0.00 O ATOM 0 H ASP A 46 1.912 -8.082 3.061 1.00 0.00 H new ATOM 0 HA ASP A 46 4.657 -7.476 2.710 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.766 -8.988 1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.882 -7.616 0.330 1.00 0.00 H new ATOM 712 N LEU A 47 2.463 -5.236 1.687 1.00 0.00 N ATOM 713 CA LEU A 47 2.317 -3.851 1.262 1.00 0.00 C ATOM 714 C LEU A 47 2.885 -2.910 2.318 1.00 0.00 C ATOM 715 O LEU A 47 3.508 -1.894 1.996 1.00 0.00 O ATOM 716 CB LEU A 47 0.837 -3.532 1.017 1.00 0.00 C ATOM 717 CG LEU A 47 0.365 -3.655 -0.436 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.659 -2.371 -1.199 1.00 0.00 C ATOM 719 CD2 LEU A 47 1.019 -4.849 -1.121 1.00 0.00 C ATOM 0 H LEU A 47 1.582 -5.724 1.849 1.00 0.00 H new ATOM 0 HA LEU A 47 2.871 -3.709 0.334 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.233 -4.198 1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.641 -2.516 1.359 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.713 -3.818 -0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.318 -2.474 -2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.138 -1.539 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.732 -2.180 -1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.668 -4.915 -2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.102 -4.724 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.756 -5.763 -0.589 1.00 0.00 H new ATOM 731 N TRP A 48 2.689 -3.266 3.584 1.00 0.00 N ATOM 732 CA TRP A 48 3.203 -2.460 4.678 1.00 0.00 C ATOM 733 C TRP A 48 4.718 -2.569 4.724 1.00 0.00 C ATOM 734 O TRP A 48 5.419 -1.579 4.939 1.00 0.00 O ATOM 735 CB TRP A 48 2.592 -2.894 6.011 1.00 0.00 C ATOM 736 CG TRP A 48 3.084 -2.098 7.185 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.434 -2.586 8.411 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.280 -0.676 7.248 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.834 -1.560 9.232 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.749 -0.379 8.543 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.106 0.376 6.340 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.045 0.920 8.949 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.400 1.662 6.744 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.866 1.926 8.038 1.00 0.00 C ATOM 0 H TRP A 48 2.181 -4.102 3.873 1.00 0.00 H new ATOM 0 HA TRP A 48 2.925 -1.420 4.508 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.507 -2.804 5.950 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.816 -3.948 6.178 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.401 -3.628 8.694 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.144 -1.661 10.198 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.747 0.184 5.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.403 1.126 9.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.268 2.479 6.050 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.089 2.944 8.323 1.00 0.00 H new ATOM 755 N GLN A 49 5.220 -3.779 4.491 1.00 0.00 N ATOM 756 CA GLN A 49 6.655 -4.015 4.474 1.00 0.00 C ATOM 757 C GLN A 49 7.286 -3.179 3.371 1.00 0.00 C ATOM 758 O GLN A 49 8.382 -2.639 3.529 1.00 0.00 O ATOM 759 CB GLN A 49 6.953 -5.502 4.255 1.00 0.00 C ATOM 760 CG GLN A 49 7.772 -6.129 5.371 1.00 0.00 C ATOM 761 CD GLN A 49 9.227 -5.706 5.335 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.727 -5.246 4.308 1.00 0.00 O ATOM 763 NE2 GLN A 49 9.916 -5.861 6.460 1.00 0.00 N ATOM 0 H GLN A 49 4.653 -4.608 4.312 1.00 0.00 H new ATOM 0 HA GLN A 49 7.079 -3.725 5.435 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.011 -6.042 4.159 1.00 0.00 H new ATOM 0 HB3 GLN A 49 7.487 -5.622 3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 49 7.341 -5.852 6.333 1.00 0.00 H new ATOM 0 HG3 GLN A 49 7.711 -7.215 5.295 1.00 0.00 H new ATOM 0 HE21 GLN A 49 9.461 -6.246 7.288 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.900 -5.595 6.496 1.00 0.00 H new ATOM 772 N TRP A 50 6.566 -3.059 2.259 1.00 0.00 N ATOM 773 CA TRP A 50 7.030 -2.267 1.130 1.00 0.00 C ATOM 774 C TRP A 50 7.067 -0.793 1.514 1.00 0.00 C ATOM 775 O TRP A 50 8.019 -0.083 1.196 1.00 0.00 O ATOM 776 CB TRP A 50 6.117 -2.475 -0.081 1.00 0.00 C ATOM 777 CG TRP A 50 6.523 -1.673 -1.280 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.665 -1.814 -2.013 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.787 -0.602 -1.884 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.686 -0.898 -3.037 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.543 -0.142 -2.979 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.562 0.011 -1.607 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.114 0.902 -3.795 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.137 1.047 -2.417 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.911 1.484 -3.500 1.00 0.00 C ATOM 0 H TRP A 50 5.658 -3.502 2.118 1.00 0.00 H new ATOM 0 HA TRP A 50 8.036 -2.591 0.863 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.113 -3.532 -0.345 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.096 -2.211 0.194 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.440 -2.540 -1.817 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.430 -0.797 -3.727 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.958 -0.319 -0.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.709 1.240 -4.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.192 1.528 -2.212 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.551 2.296 -4.114 1.00 0.00 H new ATOM 796 N ARG A 51 6.026 -0.343 2.211 1.00 0.00 N ATOM 797 CA ARG A 51 5.946 1.046 2.652 1.00 0.00 C ATOM 798 C ARG A 51 7.109 1.383 3.579 1.00 0.00 C ATOM 799 O ARG A 51 7.671 2.477 3.520 1.00 0.00 O ATOM 800 CB ARG A 51 4.629 1.300 3.387 1.00 0.00 C ATOM 801 CG ARG A 51 4.199 2.757 3.374 1.00 0.00 C ATOM 802 CD ARG A 51 4.995 3.578 4.375 1.00 0.00 C ATOM 803 NE ARG A 51 5.974 4.442 3.719 1.00 0.00 N ATOM 804 CZ ARG A 51 6.711 5.348 4.359 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.582 5.511 5.670 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.578 6.091 3.686 1.00 0.00 N ATOM 0 H ARG A 51 5.229 -0.919 2.482 1.00 0.00 H new ATOM 0 HA ARG A 51 5.995 1.681 1.768 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.845 0.694 2.932 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.729 0.968 4.420 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.334 3.169 2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.136 2.827 3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.313 4.188 4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.507 2.909 5.066 1.00 0.00 H new ATOM 0 HE ARG A 51 6.100 4.345 2.711 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.916 4.941 6.192 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.149 6.206 6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.680 5.969 2.679 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.143 6.785 4.176 1.00 0.00 H new ATOM 820 N LYS A 52 7.456 0.432 4.436 1.00 0.00 N ATOM 821 CA LYS A 52 8.547 0.611 5.388 1.00 0.00 C ATOM 822 C LYS A 52 9.889 0.629 4.672 1.00 0.00 C ATOM 823 O LYS A 52 10.829 1.297 5.104 1.00 0.00 O ATOM 824 CB LYS A 52 8.526 -0.506 6.433 1.00 0.00 C ATOM 825 CG LYS A 52 7.377 -0.392 7.421 1.00 0.00 C ATOM 826 CD LYS A 52 7.708 -1.066 8.742 1.00 0.00 C ATOM 827 CE LYS A 52 7.011 -2.410 8.873 1.00 0.00 C ATOM 828 NZ LYS A 52 7.827 -3.516 8.299 1.00 0.00 N ATOM 0 H LYS A 52 6.996 -0.476 4.492 1.00 0.00 H new ATOM 0 HA LYS A 52 8.409 1.569 5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.462 -1.468 5.924 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.468 -0.497 6.981 1.00 0.00 H new ATOM 0 HG2 LYS A 52 7.149 0.660 7.595 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.483 -0.846 6.994 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.786 -1.205 8.820 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.410 -0.419 9.567 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.811 -2.614 9.925 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.046 -2.370 8.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.276 -4.398 8.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.083 -3.286 7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.692 -3.638 8.863 1.00 0.00 H new ATOM 842 N SER A 53 9.965 -0.097 3.564 1.00 0.00 N ATOM 843 CA SER A 53 11.184 -0.153 2.772 1.00 0.00 C ATOM 844 C SER A 53 11.151 0.905 1.673 1.00 0.00 C ATOM 845 O SER A 53 12.162 1.171 1.023 1.00 0.00 O ATOM 846 CB SER A 53 11.358 -1.544 2.157 1.00 0.00 C ATOM 847 OG SER A 53 12.692 -2.001 2.298 1.00 0.00 O ATOM 0 H SER A 53 9.196 -0.655 3.194 1.00 0.00 H new ATOM 0 HA SER A 53 12.031 0.048 3.428 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.677 -2.246 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 53 11.090 -1.514 1.101 1.00 0.00 H new ATOM 0 HG SER A 53 12.776 -2.892 1.899 1.00 0.00 H new ATOM 853 N LEU A 54 9.980 1.508 1.472 1.00 0.00 N ATOM 854 CA LEU A 54 9.817 2.537 0.452 1.00 0.00 C ATOM 855 C LEU A 54 10.379 3.871 0.931 1.00 0.00 C ATOM 856 O LEU A 54 11.028 4.564 0.119 1.00 0.00 O ATOM 857 CB LEU A 54 8.339 2.693 0.086 1.00 0.00 C ATOM 858 CG LEU A 54 8.041 3.772 -0.957 1.00 0.00 C ATOM 859 CD1 LEU A 54 8.110 3.190 -2.361 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.678 4.396 -0.703 1.00 0.00 C ATOM 861 OXT LEU A 54 10.165 4.213 2.113 1.00 0.00 O ATOM 0 H LEU A 54 9.133 1.301 2.002 1.00 0.00 H new ATOM 0 HA LEU A 54 10.372 2.227 -0.434 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.970 1.737 -0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.778 2.920 0.992 1.00 0.00 H new ATOM 0 HG LEU A 54 8.797 4.552 -0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.895 3.972 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 54 9.108 2.791 -2.541 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.376 2.390 -2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.483 5.161 -1.454 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.909 3.626 -0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.664 4.849 0.288 1.00 0.00 H new