USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 11 MET CE :methyl -123:sc= -18.7! (180deg=-19.7!) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= -3.04! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -170:sc= 0.861 (180deg=0.737) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 30 ASN : amide:sc=-0.00591 X(o=-0.0059,f=-0.38) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -0.187 K(o=-0.19,f=-1.7!) USER MOD Single : A 35 CYS SG : rot 91:sc= -0.386 USER MOD Single : A 38 MET CE :methyl 142:sc= -2.18! (180deg=-4.49!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.00348 USER MOD Single : A 41 GLN : amide:sc= -0.0715 X(o=-0.071,f=-0.071) USER MOD Single : A 45 GLN : amide:sc= -1.36 K(o=-1.4,f=-4!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N GLU A 5 1.923 -6.124 -7.106 1.00 0.00 N ATOM 45 CA GLU A 5 2.778 -5.516 -8.119 1.00 0.00 C ATOM 46 C GLU A 5 2.067 -4.346 -8.791 1.00 0.00 C ATOM 47 O GLU A 5 2.657 -3.285 -9.004 1.00 0.00 O ATOM 48 CB GLU A 5 3.180 -6.555 -9.169 1.00 0.00 C ATOM 49 CG GLU A 5 3.568 -7.901 -8.578 1.00 0.00 C ATOM 50 CD GLU A 5 4.170 -8.837 -9.608 1.00 0.00 C ATOM 51 OE1 GLU A 5 5.069 -9.623 -9.242 1.00 0.00 O ATOM 52 OE2 GLU A 5 3.741 -8.784 -10.780 1.00 0.00 O ATOM 0 HA GLU A 5 3.676 -5.142 -7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.351 -6.698 -9.862 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.018 -6.168 -9.749 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.283 -7.747 -7.770 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.687 -8.368 -8.138 1.00 0.00 H new ATOM 59 N ASP A 6 0.792 -4.543 -9.113 1.00 0.00 N ATOM 60 CA ASP A 6 -0.004 -3.502 -9.750 1.00 0.00 C ATOM 61 C ASP A 6 -0.281 -2.371 -8.768 1.00 0.00 C ATOM 62 O ASP A 6 -0.243 -1.195 -9.129 1.00 0.00 O ATOM 63 CB ASP A 6 -1.321 -4.081 -10.270 1.00 0.00 C ATOM 64 CG ASP A 6 -1.158 -4.781 -11.604 1.00 0.00 C ATOM 65 OD1 ASP A 6 -1.368 -4.128 -12.648 1.00 0.00 O ATOM 66 OD2 ASP A 6 -0.820 -5.984 -11.606 1.00 0.00 O ATOM 0 H ASP A 6 0.289 -5.414 -8.943 1.00 0.00 H new ATOM 0 HA ASP A 6 0.560 -3.104 -10.593 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.719 -4.785 -9.539 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.053 -3.279 -10.371 1.00 0.00 H new ATOM 71 N ILE A 7 -0.553 -2.739 -7.521 1.00 0.00 N ATOM 72 CA ILE A 7 -0.829 -1.762 -6.478 1.00 0.00 C ATOM 73 C ILE A 7 0.414 -0.932 -6.178 1.00 0.00 C ATOM 74 O ILE A 7 0.338 0.288 -6.027 1.00 0.00 O ATOM 75 CB ILE A 7 -1.307 -2.448 -5.183 1.00 0.00 C ATOM 76 CG1 ILE A 7 -2.523 -3.331 -5.470 1.00 0.00 C ATOM 77 CG2 ILE A 7 -1.636 -1.414 -4.115 1.00 0.00 C ATOM 78 CD1 ILE A 7 -2.671 -4.489 -4.506 1.00 0.00 C ATOM 0 H ILE A 7 -0.588 -3.709 -7.209 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.622 -1.110 -6.844 1.00 0.00 H new ATOM 0 HB ILE A 7 -0.500 -3.078 -4.808 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.424 -2.719 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.447 -3.721 -6.485 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.971 -1.920 -3.210 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.746 -0.825 -3.893 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.426 -0.756 -4.477 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.554 -5.072 -4.770 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.787 -5.124 -4.562 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.779 -4.106 -3.491 1.00 0.00 H new ATOM 90 N LYS A 8 1.559 -1.602 -6.099 1.00 0.00 N ATOM 91 CA LYS A 8 2.821 -0.928 -5.824 1.00 0.00 C ATOM 92 C LYS A 8 3.191 0.005 -6.970 1.00 0.00 C ATOM 93 O LYS A 8 3.620 1.137 -6.750 1.00 0.00 O ATOM 94 CB LYS A 8 3.935 -1.954 -5.605 1.00 0.00 C ATOM 95 CG LYS A 8 4.098 -2.375 -4.153 1.00 0.00 C ATOM 96 CD LYS A 8 5.348 -3.217 -3.955 1.00 0.00 C ATOM 97 CE LYS A 8 5.306 -4.488 -4.790 1.00 0.00 C ATOM 98 NZ LYS A 8 6.273 -4.441 -5.922 1.00 0.00 N ATOM 0 H LYS A 8 1.638 -2.612 -6.222 1.00 0.00 H new ATOM 0 HA LYS A 8 2.702 -0.336 -4.917 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.728 -2.837 -6.210 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.877 -1.537 -5.962 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.150 -1.489 -3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.222 -2.942 -3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.227 -2.633 -4.225 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.449 -3.477 -2.901 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.530 -5.346 -4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.298 -4.634 -5.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.213 -5.325 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.044 -3.637 -6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.238 -4.328 -5.550 1.00 0.00 H new ATOM 112 N ALA A 9 3.018 -0.478 -8.197 1.00 0.00 N ATOM 113 CA ALA A 9 3.331 0.314 -9.379 1.00 0.00 C ATOM 114 C ALA A 9 2.445 1.552 -9.459 1.00 0.00 C ATOM 115 O ALA A 9 2.918 2.647 -9.768 1.00 0.00 O ATOM 116 CB ALA A 9 3.176 -0.530 -10.635 1.00 0.00 C ATOM 0 H ALA A 9 2.663 -1.413 -8.397 1.00 0.00 H new ATOM 0 HA ALA A 9 4.367 0.644 -9.302 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.413 0.074 -11.511 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.855 -1.382 -10.587 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.149 -0.888 -10.708 1.00 0.00 H new ATOM 122 N LYS A 10 1.158 1.375 -9.178 1.00 0.00 N ATOM 123 CA LYS A 10 0.210 2.482 -9.219 1.00 0.00 C ATOM 124 C LYS A 10 0.551 3.526 -8.161 1.00 0.00 C ATOM 125 O LYS A 10 0.596 4.725 -8.447 1.00 0.00 O ATOM 126 CB LYS A 10 -1.216 1.970 -9.007 1.00 0.00 C ATOM 127 CG LYS A 10 -2.247 2.660 -9.886 1.00 0.00 C ATOM 128 CD LYS A 10 -3.576 1.917 -9.879 1.00 0.00 C ATOM 129 CE LYS A 10 -4.689 2.765 -9.284 1.00 0.00 C ATOM 130 NZ LYS A 10 -4.474 3.026 -7.834 1.00 0.00 N ATOM 0 H LYS A 10 0.748 0.477 -8.920 1.00 0.00 H new ATOM 0 HA LYS A 10 0.277 2.949 -10.201 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.241 0.898 -9.204 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.491 2.108 -7.961 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.399 3.681 -9.537 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.871 2.725 -10.907 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.840 1.633 -10.898 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.475 0.995 -9.307 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.748 3.713 -9.819 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.645 2.260 -9.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.329 3.458 -7.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.274 2.130 -7.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.669 3.673 -7.713 1.00 0.00 H new ATOM 144 N MET A 11 0.801 3.066 -6.938 1.00 0.00 N ATOM 145 CA MET A 11 1.146 3.969 -5.848 1.00 0.00 C ATOM 146 C MET A 11 2.456 4.683 -6.154 1.00 0.00 C ATOM 147 O MET A 11 2.587 5.885 -5.926 1.00 0.00 O ATOM 148 CB MET A 11 1.258 3.200 -4.530 1.00 0.00 C ATOM 149 CG MET A 11 -0.046 2.556 -4.088 1.00 0.00 C ATOM 150 SD MET A 11 0.211 1.007 -3.203 1.00 0.00 S ATOM 151 CE MET A 11 -1.157 1.043 -2.049 1.00 0.00 C ATOM 0 H MET A 11 0.771 2.080 -6.680 1.00 0.00 H new ATOM 0 HA MET A 11 0.354 4.712 -5.748 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.019 2.426 -4.634 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.600 3.880 -3.750 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.591 3.250 -3.448 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.670 2.371 -4.962 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.776 0.968 -1.031 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.705 1.978 -2.164 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.824 0.204 -2.249 1.00 0.00 H new ATOM 161 N GLN A 12 3.417 3.939 -6.693 1.00 0.00 N ATOM 162 CA GLN A 12 4.709 4.505 -7.052 1.00 0.00 C ATOM 163 C GLN A 12 4.526 5.599 -8.095 1.00 0.00 C ATOM 164 O GLN A 12 5.170 6.645 -8.034 1.00 0.00 O ATOM 165 CB GLN A 12 5.641 3.417 -7.589 1.00 0.00 C ATOM 166 CG GLN A 12 7.101 3.836 -7.636 1.00 0.00 C ATOM 167 CD GLN A 12 7.845 3.501 -6.358 1.00 0.00 C ATOM 168 OE1 GLN A 12 8.237 2.355 -6.136 1.00 0.00 O ATOM 169 NE2 GLN A 12 8.043 4.502 -5.508 1.00 0.00 N ATOM 0 H GLN A 12 3.324 2.943 -6.890 1.00 0.00 H new ATOM 0 HA GLN A 12 5.160 4.937 -6.159 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.546 2.529 -6.965 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.319 3.137 -8.592 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.590 3.343 -8.476 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.162 4.909 -7.817 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.701 5.437 -5.732 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.537 4.336 -4.631 1.00 0.00 H new ATOM 299 N PRO A 22 0.855 7.117 3.475 1.00 0.00 N ATOM 300 CA PRO A 22 0.812 7.145 4.941 1.00 0.00 C ATOM 301 C PRO A 22 2.046 6.508 5.572 1.00 0.00 C ATOM 302 O PRO A 22 2.776 5.762 4.919 1.00 0.00 O ATOM 303 CB PRO A 22 -0.438 6.330 5.279 1.00 0.00 C ATOM 304 CG PRO A 22 -1.300 6.438 4.070 1.00 0.00 C ATOM 305 CD PRO A 22 -0.360 6.511 2.899 1.00 0.00 C ATOM 0 HA PRO A 22 0.790 8.165 5.325 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.187 5.291 5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.942 6.726 6.161 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.963 5.577 3.985 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.932 7.324 4.119 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.158 5.524 2.483 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.769 7.119 2.092 1.00 0.00 H new ATOM 313 N LYS A 23 2.271 6.810 6.847 1.00 0.00 N ATOM 314 CA LYS A 23 3.417 6.269 7.572 1.00 0.00 C ATOM 315 C LYS A 23 2.970 5.383 8.733 1.00 0.00 C ATOM 316 O LYS A 23 3.744 4.567 9.230 1.00 0.00 O ATOM 317 CB LYS A 23 4.310 7.402 8.091 1.00 0.00 C ATOM 318 CG LYS A 23 3.557 8.688 8.406 1.00 0.00 C ATOM 319 CD LYS A 23 2.666 8.530 9.630 1.00 0.00 C ATOM 320 CE LYS A 23 1.207 8.823 9.309 1.00 0.00 C ATOM 321 NZ LYS A 23 0.671 9.942 10.131 1.00 0.00 N ATOM 0 H LYS A 23 1.675 7.426 7.400 1.00 0.00 H new ATOM 0 HA LYS A 23 3.990 5.657 6.876 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.823 7.063 8.991 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.078 7.615 7.348 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.269 9.495 8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.949 8.974 7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.756 7.515 10.017 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.007 9.202 10.417 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.111 9.071 8.252 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.610 7.927 9.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.325 10.110 9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.739 9.696 11.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.224 10.804 9.947 1.00 0.00 H new ATOM 335 N VAL A 24 1.718 5.536 9.156 1.00 0.00 N ATOM 336 CA VAL A 24 1.185 4.730 10.246 1.00 0.00 C ATOM 337 C VAL A 24 0.571 3.448 9.698 1.00 0.00 C ATOM 338 O VAL A 24 -0.249 3.485 8.785 1.00 0.00 O ATOM 339 CB VAL A 24 0.125 5.501 11.065 1.00 0.00 C ATOM 340 CG1 VAL A 24 -0.534 4.591 12.095 1.00 0.00 C ATOM 341 CG2 VAL A 24 0.749 6.714 11.743 1.00 0.00 C ATOM 0 H VAL A 24 1.058 6.207 8.762 1.00 0.00 H new ATOM 0 HA VAL A 24 2.015 4.488 10.910 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.646 5.849 10.378 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.276 5.157 12.659 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.021 3.759 11.587 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.223 4.206 12.777 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.013 7.244 12.315 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.544 6.387 12.414 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.164 7.380 10.987 1.00 0.00 H new ATOM 351 N GLU A 25 0.990 2.315 10.252 1.00 0.00 N ATOM 352 CA GLU A 25 0.498 1.007 9.811 1.00 0.00 C ATOM 353 C GLU A 25 -1.013 1.015 9.574 1.00 0.00 C ATOM 354 O GLU A 25 -1.491 0.502 8.564 1.00 0.00 O ATOM 355 CB GLU A 25 0.846 -0.090 10.831 1.00 0.00 C ATOM 356 CG GLU A 25 1.999 0.251 11.763 1.00 0.00 C ATOM 357 CD GLU A 25 2.600 -0.976 12.421 1.00 0.00 C ATOM 358 OE1 GLU A 25 2.977 -1.916 11.690 1.00 0.00 O ATOM 359 OE2 GLU A 25 2.693 -0.997 13.666 1.00 0.00 O ATOM 0 H GLU A 25 1.671 2.272 11.010 1.00 0.00 H new ATOM 0 HA GLU A 25 0.996 0.791 8.865 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.038 -0.302 11.432 1.00 0.00 H new ATOM 0 HB3 GLU A 25 1.091 -1.004 10.291 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.773 0.773 11.201 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.647 0.937 12.534 1.00 0.00 H new ATOM 366 N ALA A 26 -1.762 1.584 10.513 1.00 0.00 N ATOM 367 CA ALA A 26 -3.218 1.630 10.400 1.00 0.00 C ATOM 368 C ALA A 26 -3.678 2.543 9.266 1.00 0.00 C ATOM 369 O ALA A 26 -4.643 2.232 8.563 1.00 0.00 O ATOM 370 CB ALA A 26 -3.827 2.084 11.716 1.00 0.00 C ATOM 0 H ALA A 26 -1.389 2.018 11.357 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.561 0.622 10.166 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.913 2.115 11.623 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.551 1.385 12.505 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.455 3.078 11.965 1.00 0.00 H new ATOM 376 N LYS A 27 -2.988 3.663 9.079 1.00 0.00 N ATOM 377 CA LYS A 27 -3.349 4.597 8.020 1.00 0.00 C ATOM 378 C LYS A 27 -2.972 4.026 6.662 1.00 0.00 C ATOM 379 O LYS A 27 -3.682 4.216 5.672 1.00 0.00 O ATOM 380 CB LYS A 27 -2.653 5.942 8.236 1.00 0.00 C ATOM 381 CG LYS A 27 -3.177 7.051 7.339 1.00 0.00 C ATOM 382 CD LYS A 27 -2.547 8.391 7.684 1.00 0.00 C ATOM 383 CE LYS A 27 -2.861 8.801 9.114 1.00 0.00 C ATOM 384 NZ LYS A 27 -2.994 10.278 9.252 1.00 0.00 N ATOM 0 H LYS A 27 -2.184 3.944 9.641 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.427 4.753 8.049 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.774 6.241 9.277 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.584 5.820 8.062 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.968 6.807 6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.260 7.120 7.439 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.467 8.332 7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.912 9.154 6.997 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.786 8.322 9.434 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.072 8.444 9.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.208 10.516 10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.103 10.735 8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.764 10.616 8.640 1.00 0.00 H new ATOM 398 N PHE A 28 -1.863 3.299 6.630 1.00 0.00 N ATOM 399 CA PHE A 28 -1.403 2.675 5.405 1.00 0.00 C ATOM 400 C PHE A 28 -2.343 1.544 5.021 1.00 0.00 C ATOM 401 O PHE A 28 -2.791 1.448 3.880 1.00 0.00 O ATOM 402 CB PHE A 28 0.022 2.147 5.571 1.00 0.00 C ATOM 403 CG PHE A 28 0.535 1.433 4.355 1.00 0.00 C ATOM 404 CD1 PHE A 28 1.011 2.144 3.266 1.00 0.00 C ATOM 405 CD2 PHE A 28 0.537 0.050 4.301 1.00 0.00 C ATOM 406 CE1 PHE A 28 1.480 1.488 2.145 1.00 0.00 C ATOM 407 CE2 PHE A 28 1.004 -0.612 3.184 1.00 0.00 C ATOM 408 CZ PHE A 28 1.477 0.108 2.103 1.00 0.00 C ATOM 0 H PHE A 28 -1.268 3.129 7.441 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.399 3.422 4.611 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.686 2.980 5.802 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.054 1.468 6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.015 3.224 3.294 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.169 -0.518 5.143 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.849 2.054 1.302 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.000 -1.692 3.154 1.00 0.00 H new ATOM 0 HZ PHE A 28 1.843 -0.408 1.228 1.00 0.00 H new ATOM 418 N ILE A 29 -2.649 0.695 5.997 1.00 0.00 N ATOM 419 CA ILE A 29 -3.548 -0.426 5.780 1.00 0.00 C ATOM 420 C ILE A 29 -4.918 0.071 5.336 1.00 0.00 C ATOM 421 O ILE A 29 -5.555 -0.528 4.470 1.00 0.00 O ATOM 422 CB ILE A 29 -3.699 -1.281 7.057 1.00 0.00 C ATOM 423 CG1 ILE A 29 -2.345 -1.861 7.469 1.00 0.00 C ATOM 424 CG2 ILE A 29 -4.711 -2.399 6.841 1.00 0.00 C ATOM 425 CD1 ILE A 29 -2.214 -2.095 8.958 1.00 0.00 C ATOM 0 H ILE A 29 -2.285 0.765 6.947 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.115 -1.048 4.997 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.064 -0.640 7.859 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -2.189 -2.805 6.946 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.555 -1.183 7.145 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.802 -2.989 7.753 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.680 -1.969 6.589 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.376 -3.040 6.026 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.229 -2.507 9.176 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.337 -1.150 9.487 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.981 -2.797 9.285 1.00 0.00 H new ATOM 437 N ASN A 30 -5.367 1.170 5.935 1.00 0.00 N ATOM 438 CA ASN A 30 -6.663 1.741 5.596 1.00 0.00 C ATOM 439 C ASN A 30 -6.664 2.312 4.178 1.00 0.00 C ATOM 440 O ASN A 30 -7.639 2.159 3.442 1.00 0.00 O ATOM 441 CB ASN A 30 -7.034 2.837 6.597 1.00 0.00 C ATOM 442 CG ASN A 30 -8.531 3.066 6.677 1.00 0.00 C ATOM 443 OD1 ASN A 30 -9.259 2.831 5.713 1.00 0.00 O ATOM 444 ND2 ASN A 30 -8.997 3.526 7.832 1.00 0.00 N ATOM 0 H ASN A 30 -4.854 1.680 6.654 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.403 0.942 5.642 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -6.658 2.566 7.584 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.542 3.767 6.312 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.996 3.699 7.947 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.356 3.707 8.605 1.00 0.00 H new ATOM 451 N TYR A 31 -5.573 2.974 3.798 1.00 0.00 N ATOM 452 CA TYR A 31 -5.469 3.567 2.466 1.00 0.00 C ATOM 453 C TYR A 31 -5.378 2.493 1.379 1.00 0.00 C ATOM 454 O TYR A 31 -6.129 2.525 0.405 1.00 0.00 O ATOM 455 CB TYR A 31 -4.278 4.544 2.415 1.00 0.00 C ATOM 456 CG TYR A 31 -3.179 4.212 1.419 1.00 0.00 C ATOM 457 CD1 TYR A 31 -3.413 4.219 0.047 1.00 0.00 C ATOM 458 CD2 TYR A 31 -1.895 3.922 1.859 1.00 0.00 C ATOM 459 CE1 TYR A 31 -2.398 3.944 -0.850 1.00 0.00 C ATOM 460 CE2 TYR A 31 -0.877 3.642 0.969 1.00 0.00 C ATOM 461 CZ TYR A 31 -1.133 3.656 -0.384 1.00 0.00 C ATOM 462 OH TYR A 31 -0.118 3.387 -1.272 1.00 0.00 O ATOM 0 H TYR A 31 -4.753 3.113 4.389 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.379 4.133 2.265 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -4.660 5.538 2.184 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.835 4.596 3.409 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.403 4.443 -0.322 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.688 3.915 2.919 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.595 3.955 -1.912 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.114 3.413 1.332 1.00 0.00 H new ATOM 0 HH TYR A 31 0.709 3.205 -0.778 1.00 0.00 H new ATOM 472 N VAL A 32 -4.459 1.547 1.546 1.00 0.00 N ATOM 473 CA VAL A 32 -4.284 0.475 0.568 1.00 0.00 C ATOM 474 C VAL A 32 -5.499 -0.444 0.519 1.00 0.00 C ATOM 475 O VAL A 32 -5.973 -0.809 -0.556 1.00 0.00 O ATOM 476 CB VAL A 32 -3.043 -0.378 0.884 1.00 0.00 C ATOM 477 CG1 VAL A 32 -2.764 -1.357 -0.247 1.00 0.00 C ATOM 478 CG2 VAL A 32 -1.839 0.510 1.141 1.00 0.00 C ATOM 0 H VAL A 32 -3.826 1.499 2.345 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.157 0.962 -0.399 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.240 -0.954 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.883 -1.951 -0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.622 -2.017 -0.377 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -2.587 -0.805 -1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.970 -0.110 1.363 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.637 1.114 0.257 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.044 1.164 1.988 1.00 0.00 H new ATOM 488 N LYS A 33 -5.987 -0.825 1.692 1.00 0.00 N ATOM 489 CA LYS A 33 -7.136 -1.718 1.791 1.00 0.00 C ATOM 490 C LYS A 33 -8.385 -1.101 1.169 1.00 0.00 C ATOM 491 O LYS A 33 -9.131 -1.776 0.462 1.00 0.00 O ATOM 492 CB LYS A 33 -7.408 -2.072 3.255 1.00 0.00 C ATOM 493 CG LYS A 33 -8.565 -3.040 3.443 1.00 0.00 C ATOM 494 CD LYS A 33 -9.202 -2.889 4.815 1.00 0.00 C ATOM 495 CE LYS A 33 -8.809 -4.028 5.742 1.00 0.00 C ATOM 496 NZ LYS A 33 -9.266 -3.791 7.139 1.00 0.00 N ATOM 0 H LYS A 33 -5.605 -0.529 2.590 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.895 -2.625 1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.507 -2.507 3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.618 -1.157 3.808 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.315 -2.866 2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.209 -4.063 3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.898 -1.939 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.287 -2.860 4.712 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.237 -4.960 5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.726 -4.148 5.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.978 -4.590 7.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.838 -2.915 7.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.302 -3.702 7.155 1.00 0.00 H new ATOM 510 N ASN A 34 -8.619 0.175 1.445 1.00 0.00 N ATOM 511 CA ASN A 34 -9.794 0.863 0.918 1.00 0.00 C ATOM 512 C ASN A 34 -9.611 1.262 -0.545 1.00 0.00 C ATOM 513 O ASN A 34 -10.574 1.286 -1.311 1.00 0.00 O ATOM 514 CB ASN A 34 -10.100 2.105 1.758 1.00 0.00 C ATOM 515 CG ASN A 34 -11.582 2.419 1.805 1.00 0.00 C ATOM 516 OD1 ASN A 34 -12.421 1.524 1.702 1.00 0.00 O ATOM 517 ND2 ASN A 34 -11.912 3.696 1.960 1.00 0.00 N ATOM 0 H ASN A 34 -8.015 0.754 2.028 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.632 0.168 0.973 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.731 1.954 2.772 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.563 2.960 1.347 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.894 3.968 1.998 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.183 4.405 2.041 1.00 0.00 H new ATOM 524 N CYS A 35 -8.382 1.593 -0.924 1.00 0.00 N ATOM 525 CA CYS A 35 -8.096 2.012 -2.294 1.00 0.00 C ATOM 526 C CYS A 35 -7.966 0.826 -3.248 1.00 0.00 C ATOM 527 O CYS A 35 -8.462 0.874 -4.374 1.00 0.00 O ATOM 528 CB CYS A 35 -6.815 2.846 -2.333 1.00 0.00 C ATOM 529 SG CYS A 35 -6.977 4.485 -1.585 1.00 0.00 S ATOM 0 H CYS A 35 -7.570 1.580 -0.307 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.941 2.614 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.023 2.301 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.501 2.961 -3.370 1.00 0.00 H new ATOM 0 HG CYS A 35 -6.659 4.421 -0.326 1.00 0.00 H new ATOM 535 N PHE A 36 -7.283 -0.227 -2.810 1.00 0.00 N ATOM 536 CA PHE A 36 -7.081 -1.403 -3.654 1.00 0.00 C ATOM 537 C PHE A 36 -7.827 -2.629 -3.129 1.00 0.00 C ATOM 538 O PHE A 36 -7.580 -3.749 -3.578 1.00 0.00 O ATOM 539 CB PHE A 36 -5.588 -1.709 -3.773 1.00 0.00 C ATOM 540 CG PHE A 36 -4.762 -0.501 -4.112 1.00 0.00 C ATOM 541 CD1 PHE A 36 -4.498 0.462 -3.152 1.00 0.00 C ATOM 542 CD2 PHE A 36 -4.254 -0.327 -5.389 1.00 0.00 C ATOM 543 CE1 PHE A 36 -3.743 1.577 -3.459 1.00 0.00 C ATOM 544 CE2 PHE A 36 -3.497 0.786 -5.703 1.00 0.00 C ATOM 545 CZ PHE A 36 -3.241 1.739 -4.736 1.00 0.00 C ATOM 0 H PHE A 36 -6.862 -0.292 -1.883 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.490 -1.172 -4.638 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.234 -2.131 -2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.439 -2.470 -4.540 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.887 0.340 -2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.452 -1.070 -6.148 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.545 2.321 -2.702 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.106 0.910 -6.702 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.649 2.609 -4.978 1.00 0.00 H new ATOM 555 N ARG A 37 -8.739 -2.422 -2.184 1.00 0.00 N ATOM 556 CA ARG A 37 -9.509 -3.526 -1.619 1.00 0.00 C ATOM 557 C ARG A 37 -8.591 -4.606 -1.047 1.00 0.00 C ATOM 558 O ARG A 37 -8.993 -5.761 -0.908 1.00 0.00 O ATOM 559 CB ARG A 37 -10.421 -4.135 -2.686 1.00 0.00 C ATOM 560 CG ARG A 37 -11.611 -4.886 -2.111 1.00 0.00 C ATOM 561 CD ARG A 37 -12.727 -3.936 -1.707 1.00 0.00 C ATOM 562 NE ARG A 37 -13.654 -4.552 -0.761 1.00 0.00 N ATOM 563 CZ ARG A 37 -14.553 -3.870 -0.054 1.00 0.00 C ATOM 564 NH1 ARG A 37 -14.648 -2.552 -0.184 1.00 0.00 N ATOM 565 NH2 ARG A 37 -15.359 -4.507 0.784 1.00 0.00 N ATOM 0 H ARG A 37 -8.962 -1.506 -1.795 1.00 0.00 H new ATOM 0 HA ARG A 37 -10.117 -3.128 -0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.784 -3.341 -3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.837 -4.815 -3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.985 -5.596 -2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.293 -5.465 -1.244 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.296 -3.039 -1.261 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.273 -3.619 -2.596 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.610 -5.563 -0.635 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.031 -2.057 -0.828 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.338 -2.034 0.360 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.290 -5.519 0.887 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.048 -3.985 1.326 1.00 0.00 H new ATOM 579 N MET A 38 -7.359 -4.227 -0.716 1.00 0.00 N ATOM 580 CA MET A 38 -6.394 -5.170 -0.159 1.00 0.00 C ATOM 581 C MET A 38 -6.791 -5.574 1.258 1.00 0.00 C ATOM 582 O MET A 38 -6.287 -5.021 2.236 1.00 0.00 O ATOM 583 CB MET A 38 -4.988 -4.561 -0.163 1.00 0.00 C ATOM 584 CG MET A 38 -4.313 -4.604 -1.524 1.00 0.00 C ATOM 585 SD MET A 38 -4.092 -6.285 -2.137 1.00 0.00 S ATOM 586 CE MET A 38 -5.223 -6.290 -3.526 1.00 0.00 C ATOM 0 H MET A 38 -7.006 -3.276 -0.824 1.00 0.00 H new ATOM 0 HA MET A 38 -6.390 -6.063 -0.783 1.00 0.00 H new ATOM 0 HB2 MET A 38 -5.048 -3.525 0.171 1.00 0.00 H new ATOM 0 HB3 MET A 38 -4.368 -5.093 0.558 1.00 0.00 H new ATOM 0 HG2 MET A 38 -4.909 -4.036 -2.239 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.341 -4.114 -1.459 1.00 0.00 H new ATOM 0 HE1 MET A 38 -4.788 -6.860 -4.347 1.00 0.00 H new ATOM 0 HE2 MET A 38 -6.166 -6.748 -3.226 1.00 0.00 H new ATOM 0 HE3 MET A 38 -5.404 -5.266 -3.851 1.00 0.00 H new ATOM 596 N THR A 39 -7.701 -6.539 1.360 1.00 0.00 N ATOM 597 CA THR A 39 -8.172 -7.014 2.657 1.00 0.00 C ATOM 598 C THR A 39 -7.484 -8.317 3.065 1.00 0.00 C ATOM 599 O THR A 39 -7.814 -8.902 4.097 1.00 0.00 O ATOM 600 CB THR A 39 -9.688 -7.219 2.628 1.00 0.00 C ATOM 601 OG1 THR A 39 -10.070 -7.982 1.497 1.00 0.00 O ATOM 602 CG2 THR A 39 -10.468 -5.922 2.594 1.00 0.00 C ATOM 0 H THR A 39 -8.127 -7.007 0.560 1.00 0.00 H new ATOM 0 HA THR A 39 -7.921 -6.253 3.395 1.00 0.00 H new ATOM 0 HB THR A 39 -9.926 -7.742 3.555 1.00 0.00 H new ATOM 0 HG1 THR A 39 -11.042 -8.103 1.498 1.00 0.00 H new ATOM 0 HG21 THR A 39 -11.536 -6.140 2.575 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.234 -5.333 3.481 1.00 0.00 H new ATOM 0 HG23 THR A 39 -10.197 -5.358 1.702 1.00 0.00 H new ATOM 610 N ASP A 40 -6.526 -8.769 2.259 1.00 0.00 N ATOM 611 CA ASP A 40 -5.802 -10.000 2.555 1.00 0.00 C ATOM 612 C ASP A 40 -4.624 -9.720 3.481 1.00 0.00 C ATOM 613 O ASP A 40 -3.793 -8.859 3.197 1.00 0.00 O ATOM 614 CB ASP A 40 -5.310 -10.652 1.260 1.00 0.00 C ATOM 615 CG ASP A 40 -6.165 -11.834 0.847 1.00 0.00 C ATOM 616 OD1 ASP A 40 -7.335 -11.900 1.280 1.00 0.00 O ATOM 617 OD2 ASP A 40 -5.665 -12.693 0.091 1.00 0.00 O ATOM 0 H ASP A 40 -6.235 -8.303 1.400 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.483 -10.686 3.058 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.309 -9.911 0.461 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -4.279 -10.981 1.391 1.00 0.00 H new ATOM 622 N GLN A 41 -4.559 -10.447 4.593 1.00 0.00 N ATOM 623 CA GLN A 41 -3.482 -10.265 5.562 1.00 0.00 C ATOM 624 C GLN A 41 -2.116 -10.386 4.893 1.00 0.00 C ATOM 625 O GLN A 41 -1.163 -9.711 5.282 1.00 0.00 O ATOM 626 CB GLN A 41 -3.603 -11.293 6.688 1.00 0.00 C ATOM 627 CG GLN A 41 -4.745 -11.011 7.651 1.00 0.00 C ATOM 628 CD GLN A 41 -4.512 -9.765 8.483 1.00 0.00 C ATOM 629 OE1 GLN A 41 -3.571 -9.700 9.274 1.00 0.00 O ATOM 630 NE2 GLN A 41 -5.371 -8.768 8.309 1.00 0.00 N ATOM 0 H GLN A 41 -5.237 -11.166 4.845 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.572 -9.263 5.981 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.743 -12.282 6.252 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -2.667 -11.320 7.246 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.671 -10.899 7.087 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.876 -11.867 8.314 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -6.137 -8.865 7.642 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.265 -7.905 8.842 1.00 0.00 H new ATOM 639 N GLU A 42 -2.029 -11.243 3.882 1.00 0.00 N ATOM 640 CA GLU A 42 -0.779 -11.442 3.158 1.00 0.00 C ATOM 641 C GLU A 42 -0.421 -10.200 2.351 1.00 0.00 C ATOM 642 O GLU A 42 0.720 -9.739 2.373 1.00 0.00 O ATOM 643 CB GLU A 42 -0.886 -12.658 2.234 1.00 0.00 C ATOM 644 CG GLU A 42 0.349 -13.543 2.250 1.00 0.00 C ATOM 645 CD GLU A 42 0.042 -14.979 1.870 1.00 0.00 C ATOM 646 OE1 GLU A 42 -0.278 -15.777 2.775 1.00 0.00 O ATOM 647 OE2 GLU A 42 0.122 -15.304 0.667 1.00 0.00 O ATOM 0 H GLU A 42 -2.807 -11.810 3.546 1.00 0.00 H new ATOM 0 HA GLU A 42 0.012 -11.622 3.886 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.752 -13.251 2.527 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.064 -12.315 1.215 1.00 0.00 H new ATOM 0 HG2 GLU A 42 1.090 -13.139 1.560 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.794 -13.521 3.245 1.00 0.00 H new ATOM 654 N ALA A 43 -1.407 -9.659 1.642 1.00 0.00 N ATOM 655 CA ALA A 43 -1.199 -8.466 0.832 1.00 0.00 C ATOM 656 C ALA A 43 -0.927 -7.257 1.717 1.00 0.00 C ATOM 657 O ALA A 43 -0.069 -6.430 1.409 1.00 0.00 O ATOM 658 CB ALA A 43 -2.408 -8.214 -0.057 1.00 0.00 C ATOM 0 H ALA A 43 -2.357 -10.028 1.613 1.00 0.00 H new ATOM 0 HA ALA A 43 -0.328 -8.628 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -2.239 -7.320 -0.657 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -2.560 -9.069 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.293 -8.073 0.564 1.00 0.00 H new ATOM 664 N ILE A 44 -1.659 -7.166 2.821 1.00 0.00 N ATOM 665 CA ILE A 44 -1.495 -6.065 3.760 1.00 0.00 C ATOM 666 C ILE A 44 -0.109 -6.103 4.396 1.00 0.00 C ATOM 667 O ILE A 44 0.538 -5.069 4.562 1.00 0.00 O ATOM 668 CB ILE A 44 -2.569 -6.108 4.867 1.00 0.00 C ATOM 669 CG1 ILE A 44 -3.968 -6.044 4.251 1.00 0.00 C ATOM 670 CG2 ILE A 44 -2.369 -4.967 5.853 1.00 0.00 C ATOM 671 CD1 ILE A 44 -5.059 -6.536 5.178 1.00 0.00 C ATOM 0 H ILE A 44 -2.373 -7.844 3.088 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.610 -5.138 3.199 1.00 0.00 H new ATOM 0 HB ILE A 44 -2.469 -7.049 5.409 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -4.183 -5.015 3.964 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -3.982 -6.639 3.338 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -3.136 -5.015 6.626 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.385 -5.052 6.313 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -2.442 -4.015 5.327 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -6.024 -6.462 4.676 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -4.868 -7.575 5.446 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -5.072 -5.925 6.081 1.00 0.00 H new ATOM 683 N GLN A 45 0.342 -7.304 4.743 1.00 0.00 N ATOM 684 CA GLN A 45 1.653 -7.480 5.354 1.00 0.00 C ATOM 685 C GLN A 45 2.756 -7.134 4.360 1.00 0.00 C ATOM 686 O GLN A 45 3.718 -6.444 4.698 1.00 0.00 O ATOM 687 CB GLN A 45 1.821 -8.920 5.847 1.00 0.00 C ATOM 688 CG GLN A 45 1.649 -9.070 7.350 1.00 0.00 C ATOM 689 CD GLN A 45 0.200 -9.250 7.757 1.00 0.00 C ATOM 690 OE1 GLN A 45 -0.383 -10.318 7.566 1.00 0.00 O ATOM 691 NE2 GLN A 45 -0.390 -8.204 8.323 1.00 0.00 N ATOM 0 H GLN A 45 -0.182 -8.169 4.611 1.00 0.00 H new ATOM 0 HA GLN A 45 1.729 -6.805 6.207 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.095 -9.556 5.341 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.811 -9.279 5.565 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.228 -9.927 7.694 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.056 -8.190 7.848 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.131 -7.338 8.462 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.364 -8.266 8.619 1.00 0.00 H new ATOM 700 N ASP A 46 2.607 -7.614 3.129 1.00 0.00 N ATOM 701 CA ASP A 46 3.587 -7.351 2.084 1.00 0.00 C ATOM 702 C ASP A 46 3.585 -5.874 1.707 1.00 0.00 C ATOM 703 O ASP A 46 4.641 -5.267 1.518 1.00 0.00 O ATOM 704 CB ASP A 46 3.294 -8.206 0.851 1.00 0.00 C ATOM 705 CG ASP A 46 4.558 -8.668 0.153 1.00 0.00 C ATOM 706 OD1 ASP A 46 4.793 -9.893 0.100 1.00 0.00 O ATOM 707 OD2 ASP A 46 5.313 -7.803 -0.340 1.00 0.00 O ATOM 0 H ASP A 46 1.817 -8.187 2.832 1.00 0.00 H new ATOM 0 HA ASP A 46 4.573 -7.612 2.467 1.00 0.00 H new ATOM 0 HB2 ASP A 46 2.707 -9.076 1.147 1.00 0.00 H new ATOM 0 HB3 ASP A 46 2.685 -7.633 0.152 1.00 0.00 H new ATOM 712 N LEU A 47 2.390 -5.297 1.605 1.00 0.00 N ATOM 713 CA LEU A 47 2.256 -3.890 1.255 1.00 0.00 C ATOM 714 C LEU A 47 2.859 -3.016 2.347 1.00 0.00 C ATOM 715 O LEU A 47 3.492 -1.993 2.069 1.00 0.00 O ATOM 716 CB LEU A 47 0.776 -3.537 1.062 1.00 0.00 C ATOM 717 CG LEU A 47 0.274 -3.576 -0.384 1.00 0.00 C ATOM 718 CD1 LEU A 47 0.662 -2.298 -1.113 1.00 0.00 C ATOM 719 CD2 LEU A 47 0.820 -4.797 -1.112 1.00 0.00 C ATOM 0 H LEU A 47 1.506 -5.782 1.759 1.00 0.00 H new ATOM 0 HA LEU A 47 2.791 -3.708 0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 47 0.175 -4.226 1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.603 -2.538 1.462 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.813 -3.649 -0.369 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.298 -2.340 -2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.219 -1.441 -0.606 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.747 -2.196 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.451 -4.805 -2.137 1.00 0.00 H new ATOM 0 HD22 LEU A 47 1.909 -4.759 -1.119 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.491 -5.702 -0.601 1.00 0.00 H new ATOM 731 N TRP A 48 2.682 -3.439 3.594 1.00 0.00 N ATOM 732 CA TRP A 48 3.228 -2.703 4.721 1.00 0.00 C ATOM 733 C TRP A 48 4.742 -2.837 4.730 1.00 0.00 C ATOM 734 O TRP A 48 5.462 -1.868 4.975 1.00 0.00 O ATOM 735 CB TRP A 48 2.634 -3.206 6.037 1.00 0.00 C ATOM 736 CG TRP A 48 3.145 -2.472 7.241 1.00 0.00 C ATOM 737 CD1 TRP A 48 3.545 -3.025 8.423 1.00 0.00 C ATOM 738 CD2 TRP A 48 3.309 -1.052 7.386 1.00 0.00 C ATOM 739 NE1 TRP A 48 3.949 -2.041 9.292 1.00 0.00 N ATOM 740 CE2 TRP A 48 3.814 -0.823 8.680 1.00 0.00 C ATOM 741 CE3 TRP A 48 3.082 0.050 6.550 1.00 0.00 C ATOM 742 CZ2 TRP A 48 4.093 0.455 9.156 1.00 0.00 C ATOM 743 CZ3 TRP A 48 3.360 1.316 7.025 1.00 0.00 C ATOM 744 CH2 TRP A 48 3.861 1.510 8.317 1.00 0.00 C ATOM 0 H TRP A 48 2.167 -4.283 3.846 1.00 0.00 H new ATOM 0 HA TRP A 48 2.964 -1.651 4.618 1.00 0.00 H new ATOM 0 HB2 TRP A 48 1.549 -3.111 5.997 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.858 -4.267 6.146 1.00 0.00 H new ATOM 0 HD1 TRP A 48 3.544 -4.082 8.643 1.00 0.00 H new ATOM 0 HE1 TRP A 48 4.294 -2.193 10.240 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.696 -0.089 5.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 4.479 0.608 10.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.188 2.171 6.389 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.069 2.513 8.659 1.00 0.00 H new ATOM 755 N GLN A 49 5.220 -4.042 4.430 1.00 0.00 N ATOM 756 CA GLN A 49 6.651 -4.297 4.372 1.00 0.00 C ATOM 757 C GLN A 49 7.273 -3.404 3.310 1.00 0.00 C ATOM 758 O GLN A 49 8.380 -2.891 3.477 1.00 0.00 O ATOM 759 CB GLN A 49 6.924 -5.768 4.053 1.00 0.00 C ATOM 760 CG GLN A 49 8.243 -6.276 4.613 1.00 0.00 C ATOM 761 CD GLN A 49 8.804 -7.439 3.820 1.00 0.00 C ATOM 762 OE1 GLN A 49 9.062 -7.322 2.622 1.00 0.00 O ATOM 763 NE2 GLN A 49 8.996 -8.572 4.486 1.00 0.00 N ATOM 0 H GLN A 49 4.637 -4.853 4.224 1.00 0.00 H new ATOM 0 HA GLN A 49 7.094 -4.074 5.342 1.00 0.00 H new ATOM 0 HB2 GLN A 49 6.111 -6.375 4.452 1.00 0.00 H new ATOM 0 HB3 GLN A 49 6.921 -5.903 2.971 1.00 0.00 H new ATOM 0 HG2 GLN A 49 8.968 -5.462 4.619 1.00 0.00 H new ATOM 0 HG3 GLN A 49 8.099 -6.583 5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 49 8.768 -8.625 5.479 1.00 0.00 H new ATOM 0 HE22 GLN A 49 9.371 -9.389 4.005 1.00 0.00 H new ATOM 772 N TRP A 50 6.531 -3.205 2.223 1.00 0.00 N ATOM 773 CA TRP A 50 6.984 -2.352 1.135 1.00 0.00 C ATOM 774 C TRP A 50 7.025 -0.901 1.599 1.00 0.00 C ATOM 775 O TRP A 50 7.953 -0.162 1.277 1.00 0.00 O ATOM 776 CB TRP A 50 6.059 -2.493 -0.076 1.00 0.00 C ATOM 777 CG TRP A 50 6.491 -1.671 -1.252 1.00 0.00 C ATOM 778 CD1 TRP A 50 7.628 -1.830 -1.990 1.00 0.00 C ATOM 779 CD2 TRP A 50 5.792 -0.560 -1.824 1.00 0.00 C ATOM 780 NE1 TRP A 50 7.679 -0.886 -2.987 1.00 0.00 N ATOM 781 CE2 TRP A 50 6.563 -0.095 -2.906 1.00 0.00 C ATOM 782 CE3 TRP A 50 4.588 0.086 -1.528 1.00 0.00 C ATOM 783 CZ2 TRP A 50 6.169 0.986 -3.691 1.00 0.00 C ATOM 784 CZ3 TRP A 50 4.199 1.158 -2.307 1.00 0.00 C ATOM 785 CH2 TRP A 50 4.987 1.599 -3.378 1.00 0.00 C ATOM 0 H TRP A 50 5.613 -3.625 2.075 1.00 0.00 H new ATOM 0 HA TRP A 50 7.987 -2.661 0.840 1.00 0.00 H new ATOM 0 HB2 TRP A 50 6.016 -3.541 -0.371 1.00 0.00 H new ATOM 0 HB3 TRP A 50 5.049 -2.201 0.211 1.00 0.00 H new ATOM 0 HD1 TRP A 50 8.378 -2.587 -1.816 1.00 0.00 H new ATOM 0 HE1 TRP A 50 8.426 -0.790 -3.675 1.00 0.00 H new ATOM 0 HE3 TRP A 50 3.973 -0.247 -0.705 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 6.775 1.328 -4.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 3.271 1.665 -2.087 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.655 2.440 -3.968 1.00 0.00 H new ATOM 796 N ARG A 51 6.014 -0.505 2.370 1.00 0.00 N ATOM 797 CA ARG A 51 5.940 0.857 2.895 1.00 0.00 C ATOM 798 C ARG A 51 7.142 1.157 3.781 1.00 0.00 C ATOM 799 O ARG A 51 7.712 2.247 3.732 1.00 0.00 O ATOM 800 CB ARG A 51 4.659 1.047 3.708 1.00 0.00 C ATOM 801 CG ARG A 51 4.258 2.504 3.878 1.00 0.00 C ATOM 802 CD ARG A 51 5.130 3.204 4.908 1.00 0.00 C ATOM 803 NE ARG A 51 6.054 4.152 4.289 1.00 0.00 N ATOM 804 CZ ARG A 51 6.823 4.994 4.976 1.00 0.00 C ATOM 805 NH1 ARG A 51 6.783 5.008 6.303 1.00 0.00 N ATOM 806 NH2 ARG A 51 7.636 5.823 4.335 1.00 0.00 N ATOM 0 H ARG A 51 5.237 -1.106 2.644 1.00 0.00 H new ATOM 0 HA ARG A 51 5.938 1.543 2.048 1.00 0.00 H new ATOM 0 HB2 ARG A 51 3.846 0.509 3.221 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.793 0.598 4.692 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.339 3.019 2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.213 2.562 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.496 3.729 5.623 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.696 2.461 5.470 1.00 0.00 H new ATOM 0 HE ARG A 51 6.113 4.170 3.271 1.00 0.00 H new ATOM 0 HH11 ARG A 51 6.161 4.371 6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.374 5.655 6.824 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.672 5.815 3.316 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.225 6.468 4.861 1.00 0.00 H new ATOM 820 N LYS A 52 7.516 0.176 4.592 1.00 0.00 N ATOM 821 CA LYS A 52 8.648 0.318 5.502 1.00 0.00 C ATOM 822 C LYS A 52 9.954 0.368 4.724 1.00 0.00 C ATOM 823 O LYS A 52 10.914 1.018 5.139 1.00 0.00 O ATOM 824 CB LYS A 52 8.676 -0.842 6.500 1.00 0.00 C ATOM 825 CG LYS A 52 7.364 -1.037 7.242 1.00 0.00 C ATOM 826 CD LYS A 52 7.596 -1.400 8.700 1.00 0.00 C ATOM 827 CE LYS A 52 8.067 -2.839 8.851 1.00 0.00 C ATOM 828 NZ LYS A 52 9.454 -2.916 9.386 1.00 0.00 N ATOM 0 H LYS A 52 7.051 -0.730 4.639 1.00 0.00 H new ATOM 0 HA LYS A 52 8.533 1.253 6.051 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.924 -1.761 5.969 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.471 -0.668 7.225 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.773 -0.123 7.183 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.785 -1.823 6.758 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.338 -0.727 9.130 1.00 0.00 H new ATOM 0 HD3 LYS A 52 6.673 -1.258 9.262 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.391 -3.374 9.517 1.00 0.00 H new ATOM 0 HE3 LYS A 52 8.023 -3.339 7.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 9.737 -3.913 9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.104 -2.427 8.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.491 -2.462 10.321 1.00 0.00 H new ATOM 842 N SER A 53 9.975 -0.309 3.583 1.00 0.00 N ATOM 843 CA SER A 53 11.153 -0.329 2.730 1.00 0.00 C ATOM 844 C SER A 53 11.073 0.788 1.694 1.00 0.00 C ATOM 845 O SER A 53 12.047 1.074 0.997 1.00 0.00 O ATOM 846 CB SER A 53 11.284 -1.683 2.032 1.00 0.00 C ATOM 847 OG SER A 53 12.637 -1.967 1.718 1.00 0.00 O ATOM 0 H SER A 53 9.188 -0.852 3.228 1.00 0.00 H new ATOM 0 HA SER A 53 12.034 -0.171 3.353 1.00 0.00 H new ATOM 0 HB2 SER A 53 10.884 -2.467 2.675 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.688 -1.684 1.120 1.00 0.00 H new ATOM 0 HG SER A 53 12.694 -2.839 1.274 1.00 0.00 H new ATOM 853 N LEU A 54 9.902 1.418 1.597 1.00 0.00 N ATOM 854 CA LEU A 54 9.695 2.504 0.646 1.00 0.00 C ATOM 855 C LEU A 54 10.659 3.654 0.916 1.00 0.00 C ATOM 856 O LEU A 54 10.693 4.600 0.101 1.00 0.00 O ATOM 857 CB LEU A 54 8.251 3.005 0.719 1.00 0.00 C ATOM 858 CG LEU A 54 7.792 3.833 -0.482 1.00 0.00 C ATOM 859 CD1 LEU A 54 7.350 2.925 -1.619 1.00 0.00 C ATOM 860 CD2 LEU A 54 6.666 4.774 -0.080 1.00 0.00 C ATOM 861 OXT LEU A 54 11.372 3.600 1.940 1.00 0.00 O ATOM 0 H LEU A 54 9.085 1.194 2.165 1.00 0.00 H new ATOM 0 HA LEU A 54 9.889 2.119 -0.355 1.00 0.00 H new ATOM 0 HB2 LEU A 54 7.589 2.145 0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.136 3.606 1.621 1.00 0.00 H new ATOM 0 HG LEU A 54 8.634 4.432 -0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.027 3.532 -2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 54 8.183 2.292 -1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.523 2.299 -1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.351 5.356 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 54 5.822 4.193 0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.017 5.448 0.702 1.00 0.00 H new