USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=8 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= -17.4! (180deg=-18.5!) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -3.02! 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= 0.29 X(o=0.29,f=0) 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= -1.05 K(o=-1.1,f=-3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= 0.652 F(o=-0.078,f=0.65) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 38 MET CE :methyl 143:sc= -1.39 (180deg=-4.39!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.016) USER MOD Single : A 45 GLN : amide:sc= -1.69 K(o=-1.7,f=-7!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 52 LYS NZ :NH3+ -165:sc= 0.044 (180deg=-0.00365) USER MOD Single : A 53 SER OG : rot 79:sc= 0.603 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.356 -6.278 -7.189 1.00 0.00 N ATOM 45 CA GLU A 5 2.310 -5.695 -8.125 1.00 0.00 C ATOM 46 C GLU A 5 1.716 -4.459 -8.794 1.00 0.00 C ATOM 47 O GLU A 5 2.384 -3.433 -8.933 1.00 0.00 O ATOM 48 CB GLU A 5 2.716 -6.723 -9.185 1.00 0.00 C ATOM 49 CG GLU A 5 1.538 -7.444 -9.822 1.00 0.00 C ATOM 50 CD GLU A 5 1.965 -8.387 -10.930 1.00 0.00 C ATOM 51 OE1 GLU A 5 1.508 -9.550 -10.929 1.00 0.00 O ATOM 52 OE2 GLU A 5 2.755 -7.963 -11.799 1.00 0.00 O ATOM 0 HA GLU A 5 3.198 -5.397 -7.568 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.288 -6.220 -9.965 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.378 -7.459 -8.729 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.003 -8.006 -9.057 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.840 -6.709 -10.223 1.00 0.00 H new ATOM 59 N ASP A 6 0.452 -4.560 -9.195 1.00 0.00 N ATOM 60 CA ASP A 6 -0.234 -3.447 -9.837 1.00 0.00 C ATOM 61 C ASP A 6 -0.487 -2.332 -8.831 1.00 0.00 C ATOM 62 O ASP A 6 -0.367 -1.150 -9.153 1.00 0.00 O ATOM 63 CB ASP A 6 -1.558 -3.914 -10.446 1.00 0.00 C ATOM 64 CG ASP A 6 -2.080 -2.955 -11.497 1.00 0.00 C ATOM 65 OD1 ASP A 6 -2.329 -3.401 -12.637 1.00 0.00 O ATOM 66 OD2 ASP A 6 -2.240 -1.757 -11.181 1.00 0.00 O ATOM 0 H ASP A 6 -0.116 -5.400 -9.086 1.00 0.00 H new ATOM 0 HA ASP A 6 0.402 -3.064 -10.635 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.422 -4.899 -10.892 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.301 -4.022 -9.655 1.00 0.00 H new ATOM 71 N ILE A 7 -0.826 -2.720 -7.606 1.00 0.00 N ATOM 72 CA ILE A 7 -1.084 -1.759 -6.544 1.00 0.00 C ATOM 73 C ILE A 7 0.186 -0.987 -6.205 1.00 0.00 C ATOM 74 O ILE A 7 0.159 0.231 -6.030 1.00 0.00 O ATOM 75 CB ILE A 7 -1.611 -2.458 -5.273 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.869 -3.266 -5.596 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.892 -1.442 -4.175 1.00 0.00 C ATOM 78 CD1 ILE A 7 -3.083 -4.447 -4.674 1.00 0.00 C ATOM 0 H ILE A 7 -0.928 -3.695 -7.326 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.846 -1.068 -6.904 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.843 -3.142 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.737 -2.609 -5.539 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.807 -3.624 -6.624 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.262 -1.957 -3.289 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.973 -0.910 -3.928 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.642 -0.730 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.993 -4.973 -4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.233 -5.125 -4.748 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.178 -4.094 -3.647 1.00 0.00 H new ATOM 90 N LYS A 8 1.300 -1.708 -6.125 1.00 0.00 N ATOM 91 CA LYS A 8 2.585 -1.095 -5.819 1.00 0.00 C ATOM 92 C LYS A 8 2.997 -0.140 -6.932 1.00 0.00 C ATOM 93 O LYS A 8 3.411 0.989 -6.674 1.00 0.00 O ATOM 94 CB LYS A 8 3.656 -2.171 -5.631 1.00 0.00 C ATOM 95 CG LYS A 8 3.646 -2.805 -4.249 1.00 0.00 C ATOM 96 CD LYS A 8 4.547 -4.030 -4.190 1.00 0.00 C ATOM 97 CE LYS A 8 5.478 -3.981 -2.989 1.00 0.00 C ATOM 98 NZ LYS A 8 6.186 -5.275 -2.782 1.00 0.00 N ATOM 0 H LYS A 8 1.337 -2.717 -6.268 1.00 0.00 H new ATOM 0 HA LYS A 8 2.485 -0.531 -4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.512 -2.950 -6.380 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.637 -1.731 -5.813 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.975 -2.074 -3.510 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.627 -3.089 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.935 -4.931 -4.141 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.135 -4.094 -5.105 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.210 -3.185 -3.129 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.905 -3.734 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.811 -5.200 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.489 -6.030 -2.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.753 -5.499 -3.624 1.00 0.00 H new ATOM 112 N ALA A 9 2.875 -0.602 -8.173 1.00 0.00 N ATOM 113 CA ALA A 9 3.232 0.211 -9.328 1.00 0.00 C ATOM 114 C ALA A 9 2.402 1.491 -9.376 1.00 0.00 C ATOM 115 O ALA A 9 2.925 2.571 -9.651 1.00 0.00 O ATOM 116 CB ALA A 9 3.053 -0.589 -10.610 1.00 0.00 C ATOM 0 H ALA A 9 2.532 -1.535 -8.403 1.00 0.00 H new ATOM 0 HA ALA A 9 4.280 0.495 -9.234 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.323 0.030 -11.466 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.695 -1.470 -10.582 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.013 -0.901 -10.702 1.00 0.00 H new ATOM 122 N LYS A 10 1.105 1.362 -9.108 1.00 0.00 N ATOM 123 CA LYS A 10 0.208 2.512 -9.123 1.00 0.00 C ATOM 124 C LYS A 10 0.588 3.514 -8.038 1.00 0.00 C ATOM 125 O LYS A 10 0.682 4.716 -8.294 1.00 0.00 O ATOM 126 CB LYS A 10 -1.240 2.058 -8.931 1.00 0.00 C ATOM 127 CG LYS A 10 -2.237 2.837 -9.773 1.00 0.00 C ATOM 128 CD LYS A 10 -3.558 2.096 -9.902 1.00 0.00 C ATOM 129 CE LYS A 10 -4.650 2.998 -10.453 1.00 0.00 C ATOM 130 NZ LYS A 10 -5.966 2.304 -10.514 1.00 0.00 N ATOM 0 H LYS A 10 0.654 0.476 -8.879 1.00 0.00 H new ATOM 0 HA LYS A 10 0.302 3.002 -10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.316 0.999 -9.179 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.508 2.159 -7.879 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.410 3.814 -9.322 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.819 3.012 -10.764 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.431 1.234 -10.558 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.858 1.713 -8.927 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.737 3.886 -9.827 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.372 3.337 -11.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.684 2.953 -10.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.891 1.470 -11.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.244 2.003 -9.558 1.00 0.00 H new ATOM 144 N MET A 11 0.810 3.014 -6.827 1.00 0.00 N ATOM 145 CA MET A 11 1.184 3.873 -5.711 1.00 0.00 C ATOM 146 C MET A 11 2.536 4.527 -5.971 1.00 0.00 C ATOM 147 O MET A 11 2.725 5.712 -5.700 1.00 0.00 O ATOM 148 CB MET A 11 1.226 3.071 -4.409 1.00 0.00 C ATOM 149 CG MET A 11 -0.113 2.456 -4.032 1.00 0.00 C ATOM 150 SD MET A 11 0.064 0.877 -3.180 1.00 0.00 S ATOM 151 CE MET A 11 -1.317 0.947 -2.042 1.00 0.00 C ATOM 0 H MET A 11 0.738 2.023 -6.595 1.00 0.00 H new ATOM 0 HA MET A 11 0.432 4.656 -5.613 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.967 2.278 -4.504 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.558 3.723 -3.601 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.660 3.150 -3.394 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.710 2.314 -4.933 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.948 0.886 -1.018 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.854 1.886 -2.179 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.991 0.112 -2.235 1.00 0.00 H new ATOM 161 N GLN A 12 3.471 3.752 -6.513 1.00 0.00 N ATOM 162 CA GLN A 12 4.798 4.266 -6.823 1.00 0.00 C ATOM 163 C GLN A 12 4.704 5.374 -7.865 1.00 0.00 C ATOM 164 O GLN A 12 5.417 6.375 -7.790 1.00 0.00 O ATOM 165 CB GLN A 12 5.703 3.140 -7.331 1.00 0.00 C ATOM 166 CG GLN A 12 7.054 3.087 -6.636 1.00 0.00 C ATOM 167 CD GLN A 12 8.111 3.905 -7.351 1.00 0.00 C ATOM 168 OE1 GLN A 12 9.081 3.362 -7.879 1.00 0.00 O ATOM 169 NE2 GLN A 12 7.927 5.220 -7.371 1.00 0.00 N ATOM 0 H GLN A 12 3.333 2.768 -6.746 1.00 0.00 H new ATOM 0 HA GLN A 12 5.232 4.676 -5.911 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.195 2.186 -7.193 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.859 3.266 -8.402 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.947 3.452 -5.614 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.385 2.050 -6.571 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.108 5.627 -6.920 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.605 5.823 -7.837 1.00 0.00 H new ATOM 299 N PRO A 22 0.887 7.104 3.536 1.00 0.00 N ATOM 300 CA PRO A 22 0.830 7.201 4.999 1.00 0.00 C ATOM 301 C PRO A 22 2.053 6.587 5.671 1.00 0.00 C ATOM 302 O PRO A 22 2.820 5.860 5.040 1.00 0.00 O ATOM 303 CB PRO A 22 -0.430 6.412 5.358 1.00 0.00 C ATOM 304 CG PRO A 22 -1.286 6.494 4.143 1.00 0.00 C ATOM 305 CD PRO A 22 -0.341 6.512 2.973 1.00 0.00 C ATOM 0 HA PRO A 22 0.812 8.237 5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.192 5.378 5.606 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.932 6.840 6.226 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.964 5.642 4.085 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.903 7.392 4.160 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.162 5.509 2.585 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.733 7.108 2.149 1.00 0.00 H new ATOM 313 N LYS A 23 2.228 6.885 6.954 1.00 0.00 N ATOM 314 CA LYS A 23 3.359 6.362 7.714 1.00 0.00 C ATOM 315 C LYS A 23 2.892 5.452 8.849 1.00 0.00 C ATOM 316 O LYS A 23 3.685 4.702 9.417 1.00 0.00 O ATOM 317 CB LYS A 23 4.201 7.514 8.272 1.00 0.00 C ATOM 318 CG LYS A 23 3.524 8.289 9.395 1.00 0.00 C ATOM 319 CD LYS A 23 2.482 9.261 8.859 1.00 0.00 C ATOM 320 CE LYS A 23 1.091 8.943 9.391 1.00 0.00 C ATOM 321 NZ LYS A 23 0.022 9.486 8.508 1.00 0.00 N ATOM 0 H LYS A 23 1.602 7.486 7.490 1.00 0.00 H new ATOM 0 HA LYS A 23 3.972 5.768 7.037 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.147 7.115 8.639 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.439 8.203 7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.050 7.591 10.085 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.275 8.838 9.963 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.755 10.278 9.139 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.473 9.221 7.770 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.974 7.863 9.480 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.981 9.359 10.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.910 9.249 8.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.117 10.520 8.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.111 9.070 7.559 1.00 0.00 H new ATOM 335 N VAL A 24 1.603 5.514 9.172 1.00 0.00 N ATOM 336 CA VAL A 24 1.044 4.686 10.231 1.00 0.00 C ATOM 337 C VAL A 24 0.396 3.442 9.640 1.00 0.00 C ATOM 338 O VAL A 24 -0.391 3.530 8.701 1.00 0.00 O ATOM 339 CB VAL A 24 0.000 5.455 11.067 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.539 4.582 12.190 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.600 6.738 11.623 1.00 0.00 C ATOM 0 H VAL A 24 0.929 6.128 8.715 1.00 0.00 H new ATOM 0 HA VAL A 24 1.866 4.400 10.887 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.832 5.721 10.415 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.274 5.144 12.767 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.011 3.695 11.767 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.281 4.281 12.842 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.151 7.267 12.210 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.452 6.496 12.258 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.930 7.372 10.800 1.00 0.00 H new ATOM 351 N GLU A 25 0.739 2.283 10.189 1.00 0.00 N ATOM 352 CA GLU A 25 0.201 1.015 9.709 1.00 0.00 C ATOM 353 C GLU A 25 -1.311 1.081 9.496 1.00 0.00 C ATOM 354 O GLU A 25 -1.818 0.621 8.476 1.00 0.00 O ATOM 355 CB GLU A 25 0.535 -0.105 10.696 1.00 0.00 C ATOM 356 CG GLU A 25 0.135 -1.487 10.205 1.00 0.00 C ATOM 357 CD GLU A 25 0.726 -2.599 11.049 1.00 0.00 C ATOM 358 OE1 GLU A 25 1.042 -3.668 10.486 1.00 0.00 O ATOM 359 OE2 GLU A 25 0.872 -2.401 12.274 1.00 0.00 O ATOM 0 H GLU A 25 1.390 2.195 10.970 1.00 0.00 H new ATOM 0 HA GLU A 25 0.665 0.807 8.745 1.00 0.00 H new ATOM 0 HB2 GLU A 25 1.607 -0.095 10.895 1.00 0.00 H new ATOM 0 HB3 GLU A 25 0.033 0.095 11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.952 -1.570 10.211 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.459 -1.609 9.171 1.00 0.00 H new ATOM 366 N ALA A 26 -2.030 1.640 10.463 1.00 0.00 N ATOM 367 CA ALA A 26 -3.484 1.736 10.368 1.00 0.00 C ATOM 368 C ALA A 26 -3.926 2.650 9.228 1.00 0.00 C ATOM 369 O ALA A 26 -4.907 2.363 8.537 1.00 0.00 O ATOM 370 CB ALA A 26 -4.058 2.232 11.686 1.00 0.00 C ATOM 0 H ALA A 26 -1.634 2.032 11.317 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.866 0.738 10.153 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.143 2.301 11.607 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.795 1.535 12.482 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.648 3.216 11.914 1.00 0.00 H new ATOM 376 N LYS A 27 -3.199 3.743 9.021 1.00 0.00 N ATOM 377 CA LYS A 27 -3.538 4.675 7.952 1.00 0.00 C ATOM 378 C LYS A 27 -3.156 4.086 6.604 1.00 0.00 C ATOM 379 O LYS A 27 -3.850 4.280 5.602 1.00 0.00 O ATOM 380 CB LYS A 27 -2.825 6.013 8.163 1.00 0.00 C ATOM 381 CG LYS A 27 -3.658 7.033 8.920 1.00 0.00 C ATOM 382 CD LYS A 27 -3.630 6.775 10.418 1.00 0.00 C ATOM 383 CE LYS A 27 -3.573 8.073 11.206 1.00 0.00 C ATOM 384 NZ LYS A 27 -3.845 7.857 12.654 1.00 0.00 N ATOM 0 H LYS A 27 -2.381 4.003 9.572 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.614 4.848 7.970 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.897 5.839 8.707 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.553 6.427 7.192 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.282 8.035 8.715 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.687 7.000 8.563 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.517 6.211 10.708 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.765 6.159 10.666 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.590 8.528 11.085 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.301 8.776 10.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.797 8.767 13.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.793 7.447 12.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.135 7.207 13.047 1.00 0.00 H new ATOM 398 N PHE A 28 -2.059 3.340 6.593 1.00 0.00 N ATOM 399 CA PHE A 28 -1.592 2.698 5.380 1.00 0.00 C ATOM 400 C PHE A 28 -2.547 1.582 4.988 1.00 0.00 C ATOM 401 O PHE A 28 -2.978 1.490 3.840 1.00 0.00 O ATOM 402 CB PHE A 28 -0.181 2.141 5.578 1.00 0.00 C ATOM 403 CG PHE A 28 0.341 1.408 4.378 1.00 0.00 C ATOM 404 CD1 PHE A 28 0.402 0.025 4.369 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.762 2.101 3.256 1.00 0.00 C ATOM 406 CE1 PHE A 28 0.874 -0.653 3.264 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.237 1.430 2.147 1.00 0.00 C ATOM 408 CZ PHE A 28 1.293 0.049 2.150 1.00 0.00 C ATOM 0 H PHE A 28 -1.478 3.167 7.413 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.560 3.438 4.580 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.496 2.961 5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.181 1.468 6.435 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.076 -0.529 5.237 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.718 3.180 3.248 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.916 -1.732 3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.564 1.983 1.279 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.663 -0.480 1.284 1.00 0.00 H new ATOM 418 N ILE A 29 -2.886 0.745 5.961 1.00 0.00 N ATOM 419 CA ILE A 29 -3.802 -0.358 5.729 1.00 0.00 C ATOM 420 C ILE A 29 -5.167 0.166 5.302 1.00 0.00 C ATOM 421 O ILE A 29 -5.816 -0.410 4.432 1.00 0.00 O ATOM 422 CB ILE A 29 -3.954 -1.248 6.990 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.645 -1.989 7.307 1.00 0.00 C ATOM 424 CG2 ILE A 29 -5.089 -2.247 6.811 1.00 0.00 C ATOM 425 CD1 ILE A 29 -1.828 -2.366 6.087 1.00 0.00 C ATOM 0 H ILE A 29 -2.539 0.812 6.918 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.383 -0.969 4.930 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.190 -0.594 7.829 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.035 -1.362 7.958 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.881 -2.895 7.866 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.178 -2.861 7.707 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.023 -1.710 6.645 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.880 -2.886 5.953 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.922 -2.884 6.402 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.416 -3.021 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.558 -1.464 5.537 1.00 0.00 H new ATOM 437 N ASN A 30 -5.600 1.263 5.915 1.00 0.00 N ATOM 438 CA ASN A 30 -6.890 1.848 5.580 1.00 0.00 C ATOM 439 C ASN A 30 -6.891 2.396 4.154 1.00 0.00 C ATOM 440 O ASN A 30 -7.869 2.238 3.424 1.00 0.00 O ATOM 441 CB ASN A 30 -7.240 2.963 6.567 1.00 0.00 C ATOM 442 CG ASN A 30 -7.728 2.425 7.898 1.00 0.00 C ATOM 443 OD1 ASN A 30 -7.234 1.410 8.389 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.703 3.105 8.489 1.00 0.00 N ATOM 0 H ASN A 30 -5.081 1.760 6.639 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.643 1.062 5.647 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.362 3.588 6.731 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.009 3.601 6.132 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.072 2.791 9.387 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.083 3.941 8.046 1.00 0.00 H new ATOM 451 N TYR A 31 -5.794 3.041 3.759 1.00 0.00 N ATOM 452 CA TYR A 31 -5.689 3.607 2.415 1.00 0.00 C ATOM 453 C TYR A 31 -5.600 2.511 1.348 1.00 0.00 C ATOM 454 O TYR A 31 -6.350 2.527 0.372 1.00 0.00 O ATOM 455 CB TYR A 31 -4.499 4.585 2.343 1.00 0.00 C ATOM 456 CG TYR A 31 -3.379 4.213 1.384 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.590 4.137 0.010 1.00 0.00 C ATOM 458 CD2 TYR A 31 -2.099 3.965 1.861 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.558 3.823 -0.853 1.00 0.00 C ATOM 460 CE2 TYR A 31 -1.065 3.648 1.004 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.298 3.578 -0.351 1.00 0.00 C ATOM 462 OH TYR A 31 -0.266 3.269 -1.206 1.00 0.00 O ATOM 0 H TYR A 31 -4.972 3.184 4.345 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.599 4.169 2.204 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.879 5.567 2.061 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.075 4.683 3.343 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.576 4.327 -0.388 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.909 4.021 2.923 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.738 3.770 -1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.077 3.456 1.395 1.00 0.00 H new ATOM 0 HH TYR A 31 0.555 3.127 -0.690 1.00 0.00 H new ATOM 472 N VAL A 32 -4.681 1.568 1.534 1.00 0.00 N ATOM 473 CA VAL A 32 -4.502 0.476 0.577 1.00 0.00 C ATOM 474 C VAL A 32 -5.711 -0.453 0.540 1.00 0.00 C ATOM 475 O VAL A 32 -6.174 -0.846 -0.531 1.00 0.00 O ATOM 476 CB VAL A 32 -3.255 -0.366 0.907 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.963 -1.355 -0.214 1.00 0.00 C ATOM 478 CG2 VAL A 32 -2.057 0.531 1.164 1.00 0.00 C ATOM 0 H VAL A 32 -4.050 1.536 2.335 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.380 0.949 -0.398 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.454 -0.934 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -2.079 -1.940 0.038 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.815 -2.022 -0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.786 -0.811 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.186 -0.082 1.395 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.854 1.130 0.276 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.270 1.191 2.005 1.00 0.00 H new ATOM 488 N LYS A 33 -6.200 -0.819 1.718 1.00 0.00 N ATOM 489 CA LYS A 33 -7.339 -1.727 1.828 1.00 0.00 C ATOM 490 C LYS A 33 -8.603 -1.142 1.205 1.00 0.00 C ATOM 491 O LYS A 33 -9.359 -1.851 0.545 1.00 0.00 O ATOM 492 CB LYS A 33 -7.601 -2.073 3.295 1.00 0.00 C ATOM 493 CG LYS A 33 -8.626 -3.180 3.485 1.00 0.00 C ATOM 494 CD LYS A 33 -9.863 -2.679 4.213 1.00 0.00 C ATOM 495 CE LYS A 33 -9.661 -2.679 5.719 1.00 0.00 C ATOM 496 NZ LYS A 33 -10.898 -2.280 6.445 1.00 0.00 N ATOM 0 H LYS A 33 -5.827 -0.502 2.613 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.084 -2.632 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.663 -2.374 3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.944 -1.179 3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.913 -3.582 2.513 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.178 -3.998 4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.101 -1.670 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.716 -3.309 3.959 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.354 -3.673 6.044 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.852 -1.995 5.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.719 -2.293 7.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.177 -1.321 6.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -11.663 -2.947 6.219 1.00 0.00 H new ATOM 510 N ASN A 34 -8.843 0.143 1.430 1.00 0.00 N ATOM 511 CA ASN A 34 -10.035 0.795 0.897 1.00 0.00 C ATOM 512 C ASN A 34 -9.890 1.130 -0.586 1.00 0.00 C ATOM 513 O ASN A 34 -10.862 1.073 -1.339 1.00 0.00 O ATOM 514 CB ASN A 34 -10.339 2.070 1.685 1.00 0.00 C ATOM 515 CG ASN A 34 -11.014 1.783 3.012 1.00 0.00 C ATOM 516 OD1 ASN A 34 -12.317 2.028 3.077 1.00 0.00 O flip ATOM 517 ND2 ASN A 34 -10.371 1.347 3.967 1.00 0.00 N flip ATOM 0 H ASN A 34 -8.233 0.753 1.975 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.861 0.092 1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.411 2.614 1.863 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.979 2.719 1.088 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.370 1.173 3.871 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.839 1.159 4.854 1.00 0.00 H new ATOM 524 N CYS A 35 -8.683 1.501 -0.998 1.00 0.00 N ATOM 525 CA CYS A 35 -8.436 1.870 -2.389 1.00 0.00 C ATOM 526 C CYS A 35 -8.259 0.651 -3.296 1.00 0.00 C ATOM 527 O CYS A 35 -8.772 0.628 -4.414 1.00 0.00 O ATOM 528 CB CYS A 35 -7.201 2.766 -2.482 1.00 0.00 C ATOM 529 SG CYS A 35 -7.224 3.913 -3.880 1.00 0.00 S ATOM 0 H CYS A 35 -7.863 1.555 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 35 -9.316 2.411 -2.738 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.110 3.338 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.314 2.137 -2.557 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.139 4.629 -3.872 1.00 0.00 H new ATOM 535 N PHE A 36 -7.519 -0.350 -2.828 1.00 0.00 N ATOM 536 CA PHE A 36 -7.272 -1.547 -3.631 1.00 0.00 C ATOM 537 C PHE A 36 -7.945 -2.790 -3.051 1.00 0.00 C ATOM 538 O PHE A 36 -7.648 -3.910 -3.467 1.00 0.00 O ATOM 539 CB PHE A 36 -5.768 -1.784 -3.767 1.00 0.00 C ATOM 540 CG PHE A 36 -5.001 -0.544 -4.125 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.609 -0.307 -5.433 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.675 0.386 -3.153 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.905 0.835 -5.763 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.972 1.530 -3.476 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.586 1.755 -4.783 1.00 0.00 C ATOM 0 H PHE A 36 -7.083 -0.359 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.710 -1.371 -4.613 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.384 -2.182 -2.828 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.594 -2.543 -4.530 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.857 -1.023 -6.203 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.974 0.215 -2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.604 1.008 -6.786 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.724 2.248 -2.708 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.036 2.649 -5.038 1.00 0.00 H new ATOM 555 N ARG A 37 -8.850 -2.599 -2.097 1.00 0.00 N ATOM 556 CA ARG A 37 -9.552 -3.724 -1.483 1.00 0.00 C ATOM 557 C ARG A 37 -8.569 -4.739 -0.897 1.00 0.00 C ATOM 558 O ARG A 37 -8.911 -5.907 -0.712 1.00 0.00 O ATOM 559 CB ARG A 37 -10.447 -4.412 -2.515 1.00 0.00 C ATOM 560 CG ARG A 37 -11.484 -3.487 -3.134 1.00 0.00 C ATOM 561 CD ARG A 37 -11.681 -3.778 -4.614 1.00 0.00 C ATOM 562 NE ARG A 37 -11.460 -2.592 -5.438 1.00 0.00 N ATOM 563 CZ ARG A 37 -12.354 -1.618 -5.590 1.00 0.00 C ATOM 564 NH1 ARG A 37 -13.530 -1.685 -4.978 1.00 0.00 N ATOM 565 NH2 ARG A 37 -12.072 -0.573 -6.357 1.00 0.00 N ATOM 0 H ARG A 37 -9.114 -1.684 -1.733 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.165 -3.332 -0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.823 -4.826 -3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.957 -5.250 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.433 -3.601 -2.611 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.172 -2.451 -3.005 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.996 -4.567 -4.923 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.692 -4.151 -4.779 1.00 0.00 H new ATOM 0 HE ARG A 37 -10.568 -2.505 -5.925 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -13.753 -2.486 -4.387 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -14.211 -0.935 -5.098 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -11.170 -0.516 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -12.757 0.174 -6.474 1.00 0.00 H new ATOM 579 N MET A 38 -7.350 -4.290 -0.607 1.00 0.00 N ATOM 580 CA MET A 38 -6.329 -5.168 -0.043 1.00 0.00 C ATOM 581 C MET A 38 -6.720 -5.616 1.362 1.00 0.00 C ATOM 582 O MET A 38 -6.365 -4.975 2.351 1.00 0.00 O ATOM 583 CB MET A 38 -4.972 -4.458 -0.013 1.00 0.00 C ATOM 584 CG MET A 38 -4.293 -4.391 -1.371 1.00 0.00 C ATOM 585 SD MET A 38 -3.811 -6.016 -1.986 1.00 0.00 S ATOM 586 CE MET A 38 -5.170 -6.375 -3.095 1.00 0.00 C ATOM 0 H MET A 38 -7.046 -3.327 -0.753 1.00 0.00 H new ATOM 0 HA MET A 38 -6.249 -6.051 -0.677 1.00 0.00 H new ATOM 0 HB2 MET A 38 -5.109 -3.445 0.366 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.316 -4.975 0.687 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.967 -3.921 -2.087 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.409 -3.757 -1.300 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.794 -6.902 -3.972 1.00 0.00 H new ATOM 0 HE2 MET A 38 -5.903 -6.999 -2.583 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.642 -5.443 -3.406 1.00 0.00 H new ATOM 596 N THR A 39 -7.458 -6.721 1.441 1.00 0.00 N ATOM 597 CA THR A 39 -7.903 -7.254 2.725 1.00 0.00 C ATOM 598 C THR A 39 -7.162 -8.540 3.089 1.00 0.00 C ATOM 599 O THR A 39 -7.469 -9.175 4.099 1.00 0.00 O ATOM 600 CB THR A 39 -9.410 -7.517 2.692 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.038 -6.711 1.711 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.093 -7.247 4.015 1.00 0.00 C ATOM 0 H THR A 39 -7.760 -7.264 0.632 1.00 0.00 H new ATOM 0 HA THR A 39 -7.679 -6.508 3.488 1.00 0.00 H new ATOM 0 HB THR A 39 -9.514 -8.576 2.458 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.001 -6.895 1.704 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.159 -7.453 3.923 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.664 -7.890 4.784 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.948 -6.203 4.293 1.00 0.00 H new ATOM 610 N ASP A 40 -6.185 -8.922 2.270 1.00 0.00 N ATOM 611 CA ASP A 40 -5.410 -10.132 2.523 1.00 0.00 C ATOM 612 C ASP A 40 -4.244 -9.836 3.460 1.00 0.00 C ATOM 613 O ASP A 40 -3.463 -8.914 3.220 1.00 0.00 O ATOM 614 CB ASP A 40 -4.890 -10.714 1.206 1.00 0.00 C ATOM 615 CG ASP A 40 -5.807 -11.784 0.646 1.00 0.00 C ATOM 616 OD1 ASP A 40 -6.390 -12.545 1.446 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.941 -11.861 -0.594 1.00 0.00 O ATOM 0 H ASP A 40 -5.913 -8.413 1.429 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.062 -10.864 3.000 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.782 -9.913 0.475 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.898 -11.136 1.365 1.00 0.00 H new ATOM 622 N GLN A 41 -4.132 -10.616 4.531 1.00 0.00 N ATOM 623 CA GLN A 41 -3.060 -10.424 5.503 1.00 0.00 C ATOM 624 C GLN A 41 -1.694 -10.453 4.823 1.00 0.00 C ATOM 625 O GLN A 41 -0.774 -9.742 5.227 1.00 0.00 O ATOM 626 CB GLN A 41 -3.127 -11.502 6.587 1.00 0.00 C ATOM 627 CG GLN A 41 -2.875 -10.970 7.989 1.00 0.00 C ATOM 628 CD GLN A 41 -4.138 -10.907 8.826 1.00 0.00 C ATOM 629 OE1 GLN A 41 -4.129 -11.242 10.010 1.00 0.00 O ATOM 630 NE2 GLN A 41 -5.233 -10.476 8.211 1.00 0.00 N ATOM 0 H GLN A 41 -4.767 -11.384 4.748 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.194 -9.446 5.964 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.109 -11.975 6.558 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.393 -12.277 6.364 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.144 -11.606 8.489 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.438 -9.974 7.922 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.194 -10.209 7.227 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -6.113 -10.412 8.722 1.00 0.00 H new ATOM 639 N GLU A 42 -1.573 -11.267 3.779 1.00 0.00 N ATOM 640 CA GLU A 42 -0.322 -11.371 3.038 1.00 0.00 C ATOM 641 C GLU A 42 -0.050 -10.081 2.273 1.00 0.00 C ATOM 642 O GLU A 42 1.060 -9.551 2.302 1.00 0.00 O ATOM 643 CB GLU A 42 -0.364 -12.558 2.073 1.00 0.00 C ATOM 644 CG GLU A 42 -1.511 -12.496 1.077 1.00 0.00 C ATOM 645 CD GLU A 42 -1.543 -13.695 0.150 1.00 0.00 C ATOM 646 OE1 GLU A 42 -0.561 -13.895 -0.596 1.00 0.00 O ATOM 647 OE2 GLU A 42 -2.550 -14.434 0.170 1.00 0.00 O ATOM 0 H GLU A 42 -2.324 -11.862 3.428 1.00 0.00 H new ATOM 0 HA GLU A 42 0.486 -11.533 3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.578 -12.604 1.526 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.444 -13.480 2.649 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -2.455 -12.435 1.619 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.424 -11.585 0.484 1.00 0.00 H new ATOM 654 N ALA A 43 -1.079 -9.577 1.597 1.00 0.00 N ATOM 655 CA ALA A 43 -0.958 -8.344 0.833 1.00 0.00 C ATOM 656 C ALA A 43 -0.721 -7.164 1.764 1.00 0.00 C ATOM 657 O ALA A 43 0.025 -6.241 1.440 1.00 0.00 O ATOM 658 CB ALA A 43 -2.206 -8.117 -0.008 1.00 0.00 C ATOM 0 H ALA A 43 -2.004 -10.005 1.564 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.102 -8.433 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.100 -7.191 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.336 -8.951 -0.698 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.076 -8.046 0.644 1.00 0.00 H new ATOM 664 N ILE A 44 -1.356 -7.209 2.931 1.00 0.00 N ATOM 665 CA ILE A 44 -1.213 -6.154 3.924 1.00 0.00 C ATOM 666 C ILE A 44 0.211 -6.126 4.470 1.00 0.00 C ATOM 667 O ILE A 44 0.809 -5.060 4.620 1.00 0.00 O ATOM 668 CB ILE A 44 -2.213 -6.348 5.088 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.649 -6.195 4.581 1.00 0.00 C ATOM 670 CG2 ILE A 44 -1.939 -5.362 6.219 1.00 0.00 C ATOM 671 CD1 ILE A 44 -4.692 -6.689 5.559 1.00 0.00 C ATOM 0 H ILE A 44 -1.976 -7.968 3.211 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.429 -5.204 3.435 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.083 -7.355 5.484 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -3.838 -5.144 4.361 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.755 -6.741 3.643 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -2.657 -5.522 7.023 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -0.929 -5.516 6.599 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.035 -4.343 5.844 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.685 -6.549 5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.529 -7.748 5.761 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -4.614 -6.126 6.489 1.00 0.00 H new ATOM 683 N GLN A 45 0.748 -7.305 4.761 1.00 0.00 N ATOM 684 CA GLN A 45 2.102 -7.418 5.285 1.00 0.00 C ATOM 685 C GLN A 45 3.123 -7.009 4.230 1.00 0.00 C ATOM 686 O GLN A 45 4.113 -6.343 4.534 1.00 0.00 O ATOM 687 CB GLN A 45 2.372 -8.853 5.748 1.00 0.00 C ATOM 688 CG GLN A 45 2.130 -9.068 7.233 1.00 0.00 C ATOM 689 CD GLN A 45 0.660 -9.221 7.569 1.00 0.00 C ATOM 690 OE1 GLN A 45 0.102 -10.315 7.485 1.00 0.00 O ATOM 691 NE2 GLN A 45 0.022 -8.120 7.952 1.00 0.00 N ATOM 0 H GLN A 45 0.266 -8.196 4.643 1.00 0.00 H new ATOM 0 HA GLN A 45 2.197 -6.746 6.138 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.736 -9.534 5.182 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.405 -9.113 5.515 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.668 -9.958 7.560 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.540 -8.225 7.790 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.523 -7.233 8.008 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.969 -8.162 8.190 1.00 0.00 H new ATOM 700 N ASP A 46 2.872 -7.408 2.988 1.00 0.00 N ATOM 701 CA ASP A 46 3.766 -7.080 1.886 1.00 0.00 C ATOM 702 C ASP A 46 3.693 -5.593 1.557 1.00 0.00 C ATOM 703 O ASP A 46 4.719 -4.939 1.356 1.00 0.00 O ATOM 704 CB ASP A 46 3.412 -7.907 0.649 1.00 0.00 C ATOM 705 CG ASP A 46 3.918 -9.333 0.743 1.00 0.00 C ATOM 706 OD1 ASP A 46 3.189 -10.251 0.312 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.043 -9.531 1.247 1.00 0.00 O ATOM 0 H ASP A 46 2.057 -7.959 2.720 1.00 0.00 H new ATOM 0 HA ASP A 46 4.785 -7.319 2.192 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.330 -7.916 0.519 1.00 0.00 H new ATOM 0 HB3 ASP A 46 3.835 -7.432 -0.236 1.00 0.00 H new ATOM 712 N LEU A 47 2.476 -5.060 1.506 1.00 0.00 N ATOM 713 CA LEU A 47 2.279 -3.649 1.203 1.00 0.00 C ATOM 714 C LEU A 47 2.879 -2.781 2.301 1.00 0.00 C ATOM 715 O LEU A 47 3.460 -1.725 2.033 1.00 0.00 O ATOM 716 CB LEU A 47 0.784 -3.346 1.057 1.00 0.00 C ATOM 717 CG LEU A 47 0.240 -3.397 -0.373 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.546 -2.095 -1.098 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.821 -4.584 -1.130 1.00 0.00 C ATOM 0 H LEU A 47 1.615 -5.582 1.670 1.00 0.00 H new ATOM 0 HA LEU A 47 2.782 -3.422 0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.225 -4.057 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.590 -2.355 1.466 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.842 -3.524 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.154 -2.144 -2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.079 -1.265 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.625 -1.942 -1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.421 -4.600 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.907 -4.494 -1.170 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.552 -5.508 -0.619 1.00 0.00 H new ATOM 731 N TRP A 48 2.754 -3.241 3.541 1.00 0.00 N ATOM 732 CA TRP A 48 3.301 -2.508 4.669 1.00 0.00 C ATOM 733 C TRP A 48 4.819 -2.575 4.635 1.00 0.00 C ATOM 734 O TRP A 48 5.504 -1.578 4.867 1.00 0.00 O ATOM 735 CB TRP A 48 2.768 -3.061 5.991 1.00 0.00 C ATOM 736 CG TRP A 48 3.268 -2.316 7.194 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.685 -2.861 8.375 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.403 -0.893 7.339 1.00 0.00 C ATOM 739 NE1 TRP A 48 4.071 -1.869 9.243 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.908 -0.654 8.631 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.148 0.202 6.504 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.162 0.631 9.106 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.401 1.474 6.976 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.904 1.681 8.267 1.00 0.00 C ATOM 0 H TRP A 48 2.282 -4.111 3.786 1.00 0.00 H new ATOM 0 HA TRP A 48 2.988 -1.467 4.594 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.679 -3.026 5.978 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.052 -4.110 6.078 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.708 -3.918 8.594 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.422 -2.013 10.190 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.760 0.054 5.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.549 0.793 10.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.208 2.325 6.339 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.092 2.689 8.607 1.00 0.00 H new ATOM 755 N GLN A 49 5.340 -3.756 4.313 1.00 0.00 N ATOM 756 CA GLN A 49 6.778 -3.948 4.214 1.00 0.00 C ATOM 757 C GLN A 49 7.334 -3.035 3.132 1.00 0.00 C ATOM 758 O GLN A 49 8.438 -2.503 3.253 1.00 0.00 O ATOM 759 CB GLN A 49 7.106 -5.408 3.894 1.00 0.00 C ATOM 760 CG GLN A 49 8.595 -5.711 3.889 1.00 0.00 C ATOM 761 CD GLN A 49 9.060 -6.374 5.171 1.00 0.00 C ATOM 762 OE1 GLN A 49 8.551 -6.084 6.254 1.00 0.00 O ATOM 763 NE2 GLN A 49 10.032 -7.272 5.055 1.00 0.00 N ATOM 0 H GLN A 49 4.787 -4.590 4.117 1.00 0.00 H new ATOM 0 HA GLN A 49 7.237 -3.699 5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.616 -6.050 4.625 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.689 -5.660 2.919 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.827 -6.359 3.044 1.00 0.00 H new ATOM 0 HG3 GLN A 49 9.150 -4.785 3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.425 -7.482 4.138 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.385 -7.751 5.883 1.00 0.00 H new ATOM 772 N TRP A 50 6.542 -2.843 2.079 1.00 0.00 N ATOM 773 CA TRP A 50 6.934 -1.976 0.978 1.00 0.00 C ATOM 774 C TRP A 50 6.982 -0.526 1.448 1.00 0.00 C ATOM 775 O TRP A 50 7.920 0.204 1.138 1.00 0.00 O ATOM 776 CB TRP A 50 5.956 -2.119 -0.191 1.00 0.00 C ATOM 777 CG TRP A 50 6.271 -1.216 -1.345 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.382 -1.256 -2.137 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.466 -0.137 -1.835 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.316 -0.268 -3.091 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.150 0.432 -2.925 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.233 0.402 -1.457 1.00 0.00 C ATOM 783 CZ2 TRP A 50 5.641 1.513 -3.641 1.00 0.00 C ATOM 784 CZ3 TRP A 50 3.729 1.475 -2.169 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.433 2.021 -3.250 1.00 0.00 C ATOM 0 H TRP A 50 5.626 -3.278 1.968 1.00 0.00 H new ATOM 0 HA TRP A 50 7.926 -2.272 0.637 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.963 -3.153 -0.536 1.00 0.00 H new ATOM 0 HB3 TRP A 50 4.947 -1.907 0.162 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.194 -1.960 -2.030 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.020 -0.086 -3.806 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.684 -0.012 -0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.181 1.935 -4.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.777 1.899 -1.887 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.013 2.860 -3.785 1.00 0.00 H new ATOM 796 N ARG A 51 5.966 -0.118 2.207 1.00 0.00 N ATOM 797 CA ARG A 51 5.906 1.246 2.727 1.00 0.00 C ATOM 798 C ARG A 51 7.095 1.529 3.639 1.00 0.00 C ATOM 799 O ARG A 51 7.651 2.627 3.630 1.00 0.00 O ATOM 800 CB ARG A 51 4.606 1.472 3.502 1.00 0.00 C ATOM 801 CG ARG A 51 4.133 2.916 3.480 1.00 0.00 C ATOM 802 CD ARG A 51 4.699 3.708 4.648 1.00 0.00 C ATOM 803 NE ARG A 51 5.297 4.969 4.215 1.00 0.00 N ATOM 804 CZ ARG A 51 6.102 5.708 4.976 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.409 5.316 6.206 1.00 0.00 N ATOM 806 NH2 ARG A 51 6.603 6.841 4.504 1.00 0.00 N ATOM 0 H ARG A 51 5.178 -0.708 2.474 1.00 0.00 H new ATOM 0 HA ARG A 51 5.939 1.928 1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.827 0.836 3.083 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.750 1.160 4.537 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.434 3.384 2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.044 2.943 3.515 1.00 0.00 H new ATOM 0 HD2 ARG A 51 3.905 3.911 5.367 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.450 3.108 5.163 1.00 0.00 H new ATOM 0 HE ARG A 51 5.085 5.303 3.275 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.028 4.444 6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.026 5.886 6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.372 7.146 3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 51 7.220 7.408 5.086 1.00 0.00 H new ATOM 820 N LYS A 52 7.475 0.529 4.426 1.00 0.00 N ATOM 821 CA LYS A 52 8.596 0.660 5.351 1.00 0.00 C ATOM 822 C LYS A 52 9.912 0.729 4.590 1.00 0.00 C ATOM 823 O LYS A 52 10.865 1.374 5.029 1.00 0.00 O ATOM 824 CB LYS A 52 8.617 -0.515 6.330 1.00 0.00 C ATOM 825 CG LYS A 52 7.397 -0.575 7.235 1.00 0.00 C ATOM 826 CD LYS A 52 7.746 -1.134 8.605 1.00 0.00 C ATOM 827 CE LYS A 52 7.666 -2.652 8.624 1.00 0.00 C ATOM 828 NZ LYS A 52 7.135 -3.163 9.918 1.00 0.00 N ATOM 0 H LYS A 52 7.022 -0.385 4.442 1.00 0.00 H new ATOM 0 HA LYS A 52 8.470 1.585 5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.687 -1.445 5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.513 -0.447 6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.975 0.424 7.345 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.630 -1.196 6.772 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.752 -0.818 8.883 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.065 -0.723 9.351 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.027 -2.992 7.809 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.657 -3.070 8.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.329 -4.182 9.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.596 -2.662 10.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.108 -3.002 9.960 1.00 0.00 H new ATOM 842 N SER A 53 9.951 0.071 3.439 1.00 0.00 N ATOM 843 CA SER A 53 11.141 0.065 2.601 1.00 0.00 C ATOM 844 C SER A 53 11.062 1.172 1.555 1.00 0.00 C ATOM 845 O SER A 53 12.046 1.474 0.880 1.00 0.00 O ATOM 846 CB SER A 53 11.302 -1.293 1.916 1.00 0.00 C ATOM 847 OG SER A 53 11.327 -2.345 2.865 1.00 0.00 O ATOM 0 H SER A 53 9.169 -0.467 3.064 1.00 0.00 H new ATOM 0 HA SER A 53 12.009 0.244 3.235 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.481 -1.450 1.216 1.00 0.00 H new ATOM 0 HB3 SER A 53 12.223 -1.303 1.334 1.00 0.00 H new ATOM 0 HG SER A 53 10.412 -2.549 3.151 1.00 0.00 H new ATOM 853 N LEU A 54 9.881 1.776 1.424 1.00 0.00 N ATOM 854 CA LEU A 54 9.675 2.849 0.459 1.00 0.00 C ATOM 855 C LEU A 54 10.617 4.017 0.735 1.00 0.00 C ATOM 856 O LEU A 54 11.109 4.123 1.878 1.00 0.00 O ATOM 857 CB LEU A 54 8.220 3.326 0.499 1.00 0.00 C ATOM 858 CG LEU A 54 7.494 3.299 -0.848 1.00 0.00 C ATOM 859 CD1 LEU A 54 6.087 3.858 -0.707 1.00 0.00 C ATOM 860 CD2 LEU A 54 8.278 4.081 -1.891 1.00 0.00 C ATOM 861 OXT LEU A 54 10.857 4.815 -0.196 1.00 0.00 O ATOM 0 H LEU A 54 9.055 1.539 1.974 1.00 0.00 H new ATOM 0 HA LEU A 54 9.894 2.459 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.669 2.704 1.205 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.198 4.345 0.887 1.00 0.00 H new ATOM 0 HG LEU A 54 7.420 2.263 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.586 3.831 -1.675 1.00 0.00 H new ATOM 0 HD12 LEU A 54 5.527 3.257 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.138 4.888 -0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.747 4.051 -2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 54 8.383 5.116 -1.566 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.266 3.637 -2.012 1.00 0.00 H new