USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 422 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 58 THR OG1 : rot -118:sc= -0.0628 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0.117 USER MOD Single : A 7 SER OG : rot 180:sc= -0.255 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -5.54! C(o=-5.5!,f=-20!) USER MOD Single : A 18 THR OG1 : rot 12:sc= 0.717! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0.17) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 37 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0521) USER MOD Single : A 39 SER OG : rot 180:sc= -0.674 USER MOD Single : A 43 LYS NZ :NH3+ -159:sc= -1.02 (180deg=-2.27!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.92!) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -15.664 -4.248 8.811 1.00 0.00 N ATOM 33 CA GLU A 3 -16.695 -3.821 7.823 1.00 0.00 C ATOM 34 C GLU A 3 -16.405 -2.388 7.381 1.00 0.00 C ATOM 35 O GLU A 3 -17.257 -1.705 6.847 1.00 0.00 O ATOM 36 CB GLU A 3 -18.080 -3.884 8.468 1.00 0.00 C ATOM 37 CG GLU A 3 -19.131 -4.169 7.393 1.00 0.00 C ATOM 38 CD GLU A 3 -20.456 -4.541 8.060 1.00 0.00 C ATOM 39 OE1 GLU A 3 -20.465 -5.491 8.826 1.00 0.00 O ATOM 40 OE2 GLU A 3 -21.440 -3.871 7.793 1.00 0.00 O ATOM 0 HA GLU A 3 -16.669 -4.485 6.959 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.103 -4.663 9.230 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.303 -2.942 8.969 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.265 -3.293 6.759 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.796 -4.981 6.748 1.00 0.00 H new ATOM 47 N CYS A 4 -15.206 -1.927 7.605 1.00 0.00 N ATOM 48 CA CYS A 4 -14.847 -0.537 7.206 1.00 0.00 C ATOM 49 C CYS A 4 -13.625 -0.577 6.283 1.00 0.00 C ATOM 50 O CYS A 4 -12.637 -1.223 6.573 1.00 0.00 O ATOM 51 CB CYS A 4 -14.488 0.273 8.458 1.00 0.00 C ATOM 52 SG CYS A 4 -15.960 0.906 9.285 1.00 0.00 S ATOM 0 H CYS A 4 -14.456 -2.456 8.049 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.691 -0.077 6.692 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.924 -0.354 9.148 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -13.840 1.104 8.181 1.00 0.00 H new ATOM 57 N ASP A 5 -13.677 0.122 5.183 1.00 0.00 N ATOM 58 CA ASP A 5 -12.514 0.141 4.254 1.00 0.00 C ATOM 59 C ASP A 5 -11.748 1.451 4.452 1.00 0.00 C ATOM 60 O ASP A 5 -10.549 1.519 4.265 1.00 0.00 O ATOM 61 CB ASP A 5 -13.004 0.039 2.808 1.00 0.00 C ATOM 62 CG ASP A 5 -11.821 -0.293 1.898 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.875 0.479 1.884 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.877 -1.314 1.234 1.00 0.00 O ATOM 0 H ASP A 5 -14.477 0.682 4.887 1.00 0.00 H new ATOM 0 HA ASP A 5 -11.859 -0.705 4.463 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.770 -0.732 2.725 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.463 0.979 2.500 1.00 0.00 H new ATOM 69 N CYS A 6 -12.436 2.491 4.841 1.00 0.00 N ATOM 70 CA CYS A 6 -11.756 3.800 5.068 1.00 0.00 C ATOM 71 C CYS A 6 -11.982 4.242 6.518 1.00 0.00 C ATOM 72 O CYS A 6 -12.706 3.609 7.261 1.00 0.00 O ATOM 73 CB CYS A 6 -12.335 4.849 4.112 1.00 0.00 C ATOM 74 SG CYS A 6 -14.015 5.287 4.631 1.00 0.00 S ATOM 0 H CYS A 6 -13.442 2.491 5.012 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.687 3.696 4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.703 5.737 4.105 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.348 4.459 3.094 1.00 0.00 H new ATOM 79 N SER A 7 -11.369 5.319 6.928 1.00 0.00 N ATOM 80 CA SER A 7 -11.556 5.790 8.329 1.00 0.00 C ATOM 81 C SER A 7 -12.636 6.873 8.369 1.00 0.00 C ATOM 82 O SER A 7 -13.507 6.864 9.216 1.00 0.00 O ATOM 83 CB SER A 7 -10.240 6.366 8.853 1.00 0.00 C ATOM 84 OG SER A 7 -9.196 5.427 8.630 1.00 0.00 O ATOM 0 H SER A 7 -10.749 5.891 6.355 1.00 0.00 H new ATOM 0 HA SER A 7 -11.862 4.951 8.953 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.014 7.305 8.348 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.324 6.588 9.917 1.00 0.00 H new ATOM 0 HG SER A 7 -8.350 5.793 8.963 1.00 0.00 H new ATOM 90 N SER A 8 -12.586 7.808 7.460 1.00 0.00 N ATOM 91 CA SER A 8 -13.609 8.891 7.450 1.00 0.00 C ATOM 92 C SER A 8 -14.830 8.432 6.643 1.00 0.00 C ATOM 93 O SER A 8 -14.685 7.820 5.604 1.00 0.00 O ATOM 94 CB SER A 8 -13.014 10.145 6.807 1.00 0.00 C ATOM 95 OG SER A 8 -13.022 11.206 7.753 1.00 0.00 O ATOM 0 H SER A 8 -11.882 7.869 6.725 1.00 0.00 H new ATOM 0 HA SER A 8 -13.913 9.116 8.472 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.995 9.948 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.591 10.424 5.925 1.00 0.00 H new ATOM 0 HG SER A 8 -12.640 12.011 7.345 1.00 0.00 H new ATOM 101 N PRO A 9 -16.000 8.743 7.146 1.00 0.00 N ATOM 102 CA PRO A 9 -17.268 8.374 6.492 1.00 0.00 C ATOM 103 C PRO A 9 -17.574 9.336 5.339 1.00 0.00 C ATOM 104 O PRO A 9 -18.309 9.012 4.427 1.00 0.00 O ATOM 105 CB PRO A 9 -18.304 8.519 7.610 1.00 0.00 C ATOM 106 CG PRO A 9 -17.691 9.487 8.650 1.00 0.00 C ATOM 107 CD PRO A 9 -16.170 9.487 8.411 1.00 0.00 C ATOM 0 HA PRO A 9 -17.252 7.374 6.059 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.243 8.911 7.221 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -18.525 7.552 8.062 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -18.101 10.490 8.534 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -17.923 9.163 9.664 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.780 10.502 8.331 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.638 9.004 9.231 1.00 0.00 H new ATOM 115 N GLU A 10 -17.018 10.516 5.375 1.00 0.00 N ATOM 116 CA GLU A 10 -17.279 11.497 4.283 1.00 0.00 C ATOM 117 C GLU A 10 -16.169 11.403 3.236 1.00 0.00 C ATOM 118 O GLU A 10 -15.690 12.399 2.731 1.00 0.00 O ATOM 119 CB GLU A 10 -17.316 12.911 4.865 1.00 0.00 C ATOM 120 CG GLU A 10 -18.723 13.489 4.705 1.00 0.00 C ATOM 121 CD GLU A 10 -18.628 14.985 4.399 1.00 0.00 C ATOM 122 OE1 GLU A 10 -17.857 15.343 3.524 1.00 0.00 O ATOM 123 OE2 GLU A 10 -19.329 15.747 5.044 1.00 0.00 O ATOM 0 H GLU A 10 -16.395 10.843 6.113 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.238 11.273 3.815 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -17.037 12.890 5.918 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -16.590 13.545 4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.250 12.975 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -19.299 13.329 5.616 1.00 0.00 H new ATOM 130 N ASN A 11 -15.759 10.211 2.905 1.00 0.00 N ATOM 131 CA ASN A 11 -14.682 10.041 1.890 1.00 0.00 C ATOM 132 C ASN A 11 -15.291 9.458 0.608 1.00 0.00 C ATOM 133 O ASN A 11 -16.015 8.484 0.665 1.00 0.00 O ATOM 134 CB ASN A 11 -13.625 9.079 2.442 1.00 0.00 C ATOM 135 CG ASN A 11 -12.460 8.961 1.459 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.648 9.042 0.263 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.253 8.770 1.917 1.00 0.00 N ATOM 0 H ASN A 11 -16.125 9.343 3.296 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.219 11.003 1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.263 9.437 3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.068 8.098 2.613 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.469 8.689 1.270 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.094 8.702 2.922 1.00 0.00 H new ATOM 144 N PRO A 12 -14.982 10.065 -0.513 1.00 0.00 N ATOM 145 CA PRO A 12 -15.494 9.612 -1.820 1.00 0.00 C ATOM 146 C PRO A 12 -14.756 8.347 -2.270 1.00 0.00 C ATOM 147 O PRO A 12 -15.013 7.806 -3.328 1.00 0.00 O ATOM 148 CB PRO A 12 -15.202 10.792 -2.751 1.00 0.00 C ATOM 149 CG PRO A 12 -14.067 11.604 -2.084 1.00 0.00 C ATOM 150 CD PRO A 12 -14.097 11.246 -0.587 1.00 0.00 C ATOM 0 HA PRO A 12 -16.552 9.350 -1.804 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -14.901 10.442 -3.738 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.091 11.408 -2.888 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.101 11.355 -2.524 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.217 12.674 -2.230 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.099 11.020 -0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.483 12.071 0.012 1.00 0.00 H new ATOM 158 N CYS A 13 -13.848 7.868 -1.466 1.00 0.00 N ATOM 159 CA CYS A 13 -13.095 6.637 -1.828 1.00 0.00 C ATOM 160 C CYS A 13 -13.702 5.441 -1.094 1.00 0.00 C ATOM 161 O CYS A 13 -13.287 4.313 -1.277 1.00 0.00 O ATOM 162 CB CYS A 13 -11.628 6.800 -1.416 1.00 0.00 C ATOM 163 SG CYS A 13 -10.989 8.390 -2.003 1.00 0.00 S ATOM 0 H CYS A 13 -13.594 8.280 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 13 -13.154 6.473 -2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -11.538 6.741 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.033 5.985 -1.830 1.00 0.00 H new ATOM 168 N CYS A 14 -14.681 5.673 -0.260 1.00 0.00 N ATOM 169 CA CYS A 14 -15.296 4.538 0.480 1.00 0.00 C ATOM 170 C CYS A 14 -16.779 4.803 0.730 1.00 0.00 C ATOM 171 O CYS A 14 -17.188 5.900 1.052 1.00 0.00 O ATOM 172 CB CYS A 14 -14.570 4.355 1.814 1.00 0.00 C ATOM 173 SG CYS A 14 -14.962 5.742 2.907 1.00 0.00 S ATOM 0 H CYS A 14 -15.077 6.592 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.204 3.631 -0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.871 3.416 2.278 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.494 4.300 1.650 1.00 0.00 H new ATOM 178 N ASP A 15 -17.581 3.786 0.583 1.00 0.00 N ATOM 179 CA ASP A 15 -19.042 3.932 0.806 1.00 0.00 C ATOM 180 C ASP A 15 -19.323 4.052 2.304 1.00 0.00 C ATOM 181 O ASP A 15 -19.231 3.087 3.042 1.00 0.00 O ATOM 182 CB ASP A 15 -19.749 2.693 0.260 1.00 0.00 C ATOM 183 CG ASP A 15 -21.148 3.072 -0.230 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.332 4.215 -0.614 1.00 0.00 O ATOM 185 OD2 ASP A 15 -22.013 2.211 -0.212 1.00 0.00 O ATOM 0 H ASP A 15 -17.280 2.849 0.314 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.405 4.826 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.171 2.263 -0.558 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.819 1.931 1.036 1.00 0.00 H new ATOM 190 N ALA A 16 -19.676 5.225 2.758 1.00 0.00 N ATOM 191 CA ALA A 16 -19.976 5.402 4.205 1.00 0.00 C ATOM 192 C ALA A 16 -21.194 4.551 4.560 1.00 0.00 C ATOM 193 O ALA A 16 -21.350 4.105 5.679 1.00 0.00 O ATOM 194 CB ALA A 16 -20.278 6.875 4.490 1.00 0.00 C ATOM 0 H ALA A 16 -19.769 6.066 2.189 1.00 0.00 H new ATOM 0 HA ALA A 16 -19.119 5.092 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.497 7.003 5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -19.413 7.482 4.223 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.139 7.191 3.901 1.00 0.00 H new ATOM 200 N ALA A 17 -22.056 4.317 3.606 1.00 0.00 N ATOM 201 CA ALA A 17 -23.263 3.488 3.876 1.00 0.00 C ATOM 202 C ALA A 17 -22.827 2.160 4.494 1.00 0.00 C ATOM 203 O ALA A 17 -23.491 1.612 5.352 1.00 0.00 O ATOM 204 CB ALA A 17 -24.002 3.224 2.562 1.00 0.00 C ATOM 0 H ALA A 17 -21.975 4.665 2.651 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.926 4.012 4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.886 2.617 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -24.304 4.172 2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -23.343 2.694 1.874 1.00 0.00 H new ATOM 210 N THR A 18 -21.708 1.643 4.067 1.00 0.00 N ATOM 211 CA THR A 18 -21.216 0.355 4.630 1.00 0.00 C ATOM 212 C THR A 18 -19.822 0.565 5.227 1.00 0.00 C ATOM 213 O THR A 18 -19.242 -0.334 5.804 1.00 0.00 O ATOM 214 CB THR A 18 -21.145 -0.697 3.520 1.00 0.00 C ATOM 215 OG1 THR A 18 -20.223 -1.712 3.892 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.685 -0.039 2.220 1.00 0.00 C ATOM 0 H THR A 18 -21.112 2.058 3.351 1.00 0.00 H new ATOM 0 HA THR A 18 -21.899 0.012 5.407 1.00 0.00 H new ATOM 0 HB THR A 18 -22.131 -1.137 3.372 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.985 -1.607 4.837 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.635 -0.789 1.431 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.393 0.740 1.936 1.00 0.00 H new ATOM 0 HG23 THR A 18 -19.699 0.402 2.365 1.00 0.00 H new ATOM 224 N CYS A 19 -19.280 1.748 5.097 1.00 0.00 N ATOM 225 CA CYS A 19 -17.927 2.014 5.663 1.00 0.00 C ATOM 226 C CYS A 19 -16.860 1.353 4.795 1.00 0.00 C ATOM 227 O CYS A 19 -15.688 1.415 5.094 1.00 0.00 O ATOM 228 CB CYS A 19 -17.831 1.412 7.060 1.00 0.00 C ATOM 229 SG CYS A 19 -16.626 2.323 8.031 1.00 0.00 S ATOM 0 H CYS A 19 -19.716 2.539 4.624 1.00 0.00 H new ATOM 0 HA CYS A 19 -17.771 3.092 5.697 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -18.805 1.445 7.548 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -17.542 0.363 6.995 1.00 0.00 H new ATOM 234 N LYS A 20 -17.252 0.702 3.738 1.00 0.00 N ATOM 235 CA LYS A 20 -16.244 0.016 2.882 1.00 0.00 C ATOM 236 C LYS A 20 -15.817 0.919 1.731 1.00 0.00 C ATOM 237 O LYS A 20 -16.277 2.033 1.595 1.00 0.00 O ATOM 238 CB LYS A 20 -16.847 -1.271 2.328 1.00 0.00 C ATOM 239 CG LYS A 20 -16.549 -2.427 3.280 1.00 0.00 C ATOM 240 CD LYS A 20 -17.322 -3.673 2.837 1.00 0.00 C ATOM 241 CE LYS A 20 -16.867 -4.088 1.436 1.00 0.00 C ATOM 242 NZ LYS A 20 -17.544 -5.359 1.049 1.00 0.00 N ATOM 0 H LYS A 20 -18.220 0.614 3.430 1.00 0.00 H new ATOM 0 HA LYS A 20 -15.366 -0.216 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -17.924 -1.156 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -16.434 -1.483 1.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -15.479 -2.636 3.291 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.831 -2.155 4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.153 -4.488 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -18.393 -3.468 2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.105 -3.304 0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -15.785 -4.220 1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -17.235 -5.641 0.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.296 -6.106 1.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -18.574 -5.218 1.051 1.00 0.00 H new ATOM 256 N LEU A 21 -14.924 0.444 0.907 1.00 0.00 N ATOM 257 CA LEU A 21 -14.442 1.266 -0.236 1.00 0.00 C ATOM 258 C LEU A 21 -15.570 1.551 -1.206 1.00 0.00 C ATOM 259 O LEU A 21 -16.721 1.240 -0.977 1.00 0.00 O ATOM 260 CB LEU A 21 -13.392 0.501 -1.025 1.00 0.00 C ATOM 261 CG LEU A 21 -12.004 1.039 -0.689 1.00 0.00 C ATOM 262 CD1 LEU A 21 -10.966 -0.071 -0.853 1.00 0.00 C ATOM 263 CD2 LEU A 21 -11.675 2.186 -1.632 1.00 0.00 C ATOM 0 H LEU A 21 -14.506 -0.484 0.978 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.040 2.189 0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.448 -0.562 -0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.582 0.600 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 21 -11.989 1.392 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.977 0.318 -0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.206 -0.895 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.975 -0.428 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -10.684 2.576 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -11.690 1.827 -2.661 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.414 2.978 -1.513 1.00 0.00 H new ATOM 275 N ARG A 22 -15.208 2.103 -2.324 1.00 0.00 N ATOM 276 CA ARG A 22 -16.189 2.384 -3.382 1.00 0.00 C ATOM 277 C ARG A 22 -15.845 1.483 -4.574 1.00 0.00 C ATOM 278 O ARG A 22 -14.688 1.216 -4.830 1.00 0.00 O ATOM 279 CB ARG A 22 -16.090 3.853 -3.802 1.00 0.00 C ATOM 280 CG ARG A 22 -17.263 4.639 -3.214 1.00 0.00 C ATOM 281 CD ARG A 22 -17.559 5.850 -4.100 1.00 0.00 C ATOM 282 NE ARG A 22 -17.840 7.036 -3.244 1.00 0.00 N ATOM 283 CZ ARG A 22 -19.070 7.332 -2.922 1.00 0.00 C ATOM 284 NH1 ARG A 22 -19.658 6.701 -1.942 1.00 0.00 N ATOM 285 NH2 ARG A 22 -19.711 8.260 -3.578 1.00 0.00 N ATOM 0 H ARG A 22 -14.250 2.375 -2.547 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.203 2.192 -3.030 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.147 4.277 -3.457 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -16.096 3.931 -4.889 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.144 4.001 -3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -17.025 4.965 -2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.710 6.052 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.414 5.642 -4.744 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.071 7.617 -2.909 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -19.156 5.977 -1.428 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -20.619 6.932 -1.690 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.251 8.754 -4.343 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.672 8.491 -3.326 1.00 0.00 H new ATOM 299 N PRO A 23 -16.855 1.056 -5.269 1.00 0.00 N ATOM 300 CA PRO A 23 -16.702 0.194 -6.456 1.00 0.00 C ATOM 301 C PRO A 23 -15.978 0.938 -7.584 1.00 0.00 C ATOM 302 O PRO A 23 -15.650 0.367 -8.605 1.00 0.00 O ATOM 303 CB PRO A 23 -18.149 -0.151 -6.835 1.00 0.00 C ATOM 304 CG PRO A 23 -19.029 0.941 -6.183 1.00 0.00 C ATOM 305 CD PRO A 23 -18.241 1.409 -4.947 1.00 0.00 C ATOM 0 HA PRO A 23 -16.099 -0.694 -6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.277 -0.162 -7.917 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -18.422 -1.142 -6.472 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -19.207 1.766 -6.872 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -20.004 0.545 -5.901 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -18.354 2.480 -4.781 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.582 0.909 -4.041 1.00 0.00 H new ATOM 313 N GLY A 24 -15.708 2.201 -7.401 1.00 0.00 N ATOM 314 CA GLY A 24 -14.986 2.969 -8.452 1.00 0.00 C ATOM 315 C GLY A 24 -13.585 3.306 -7.936 1.00 0.00 C ATOM 316 O GLY A 24 -12.995 4.299 -8.314 1.00 0.00 O ATOM 0 H GLY A 24 -15.957 2.734 -6.568 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.921 2.385 -9.370 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.530 3.882 -8.694 1.00 0.00 H new ATOM 320 N ALA A 25 -13.053 2.486 -7.068 1.00 0.00 N ATOM 321 CA ALA A 25 -11.695 2.757 -6.516 1.00 0.00 C ATOM 322 C ALA A 25 -11.088 1.458 -5.974 1.00 0.00 C ATOM 323 O ALA A 25 -11.717 0.418 -5.981 1.00 0.00 O ATOM 324 CB ALA A 25 -11.810 3.775 -5.381 1.00 0.00 C ATOM 0 H ALA A 25 -13.502 1.640 -6.718 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.054 3.152 -7.304 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.820 3.978 -4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.241 4.700 -5.764 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.451 3.374 -4.596 1.00 0.00 H new ATOM 330 N GLN A 26 -9.868 1.509 -5.507 1.00 0.00 N ATOM 331 CA GLN A 26 -9.222 0.279 -4.967 1.00 0.00 C ATOM 332 C GLN A 26 -8.780 0.519 -3.520 1.00 0.00 C ATOM 333 O GLN A 26 -8.420 -0.398 -2.809 1.00 0.00 O ATOM 334 CB GLN A 26 -7.999 -0.065 -5.820 1.00 0.00 C ATOM 335 CG GLN A 26 -8.122 -1.498 -6.337 1.00 0.00 C ATOM 336 CD GLN A 26 -8.876 -1.499 -7.668 1.00 0.00 C ATOM 337 OE1 GLN A 26 -10.076 -1.315 -7.702 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.215 -1.702 -8.776 1.00 0.00 N ATOM 0 H GLN A 26 -9.292 2.350 -5.477 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.935 -0.545 -4.994 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -7.920 0.629 -6.657 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.089 0.043 -5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.132 -1.935 -6.468 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.649 -2.115 -5.608 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.207 -1.857 -8.748 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.707 -1.706 -9.670 1.00 0.00 H new ATOM 347 N CYS A 27 -8.806 1.747 -3.082 1.00 0.00 N ATOM 348 CA CYS A 27 -8.392 2.056 -1.684 1.00 0.00 C ATOM 349 C CYS A 27 -9.144 3.289 -1.200 1.00 0.00 C ATOM 350 O CYS A 27 -9.456 4.178 -1.966 1.00 0.00 O ATOM 351 CB CYS A 27 -6.896 2.345 -1.645 1.00 0.00 C ATOM 352 SG CYS A 27 -6.503 3.569 -2.912 1.00 0.00 S ATOM 0 H CYS A 27 -9.097 2.553 -3.634 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.618 1.203 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.609 2.716 -0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.331 1.429 -1.818 1.00 0.00 H new ATOM 357 N GLY A 28 -9.425 3.361 0.067 1.00 0.00 N ATOM 358 CA GLY A 28 -10.139 4.547 0.592 1.00 0.00 C ATOM 359 C GLY A 28 -9.102 5.520 1.112 1.00 0.00 C ATOM 360 O GLY A 28 -9.123 6.698 0.816 1.00 0.00 O ATOM 0 H GLY A 28 -9.191 2.650 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.738 5.010 -0.192 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -10.825 4.258 1.388 1.00 0.00 H new ATOM 364 N GLU A 29 -8.191 5.026 1.885 1.00 0.00 N ATOM 365 CA GLU A 29 -7.138 5.898 2.434 1.00 0.00 C ATOM 366 C GLU A 29 -5.869 5.072 2.655 1.00 0.00 C ATOM 367 O GLU A 29 -5.929 3.866 2.797 1.00 0.00 O ATOM 368 CB GLU A 29 -7.640 6.473 3.748 1.00 0.00 C ATOM 369 CG GLU A 29 -7.996 5.331 4.701 1.00 0.00 C ATOM 370 CD GLU A 29 -7.427 5.625 6.091 1.00 0.00 C ATOM 371 OE1 GLU A 29 -7.077 6.767 6.337 1.00 0.00 O ATOM 372 OE2 GLU A 29 -7.352 4.701 6.885 1.00 0.00 O ATOM 0 H GLU A 29 -8.131 4.046 2.162 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.905 6.711 1.747 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.876 7.109 4.195 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.514 7.100 3.573 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.078 5.215 4.757 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.594 4.391 4.324 1.00 0.00 H new ATOM 379 N GLY A 30 -4.724 5.696 2.694 1.00 0.00 N ATOM 380 CA GLY A 30 -3.476 4.913 2.917 1.00 0.00 C ATOM 381 C GLY A 30 -2.264 5.671 2.369 1.00 0.00 C ATOM 382 O GLY A 30 -2.383 6.534 1.524 1.00 0.00 O ATOM 0 H GLY A 30 -4.599 6.702 2.583 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.343 4.724 3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.557 3.942 2.429 1.00 0.00 H new ATOM 386 N LEU A 31 -1.098 5.339 2.851 1.00 0.00 N ATOM 387 CA LEU A 31 0.143 6.014 2.380 1.00 0.00 C ATOM 388 C LEU A 31 0.293 5.827 0.870 1.00 0.00 C ATOM 389 O LEU A 31 0.809 6.681 0.178 1.00 0.00 O ATOM 390 CB LEU A 31 1.349 5.378 3.074 1.00 0.00 C ATOM 391 CG LEU A 31 2.003 6.383 4.020 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.636 7.513 3.205 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.951 6.962 4.971 1.00 0.00 C ATOM 0 H LEU A 31 -0.951 4.620 3.560 1.00 0.00 H new ATOM 0 HA LEU A 31 0.086 7.077 2.613 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.034 4.495 3.631 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.072 5.044 2.330 1.00 0.00 H new ATOM 0 HG LEU A 31 2.774 5.879 4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.103 8.231 3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.391 7.100 2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.866 8.014 2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.423 7.678 5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.175 7.464 4.393 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.505 6.156 5.554 1.00 0.00 H new ATOM 405 N CYS A 32 -0.133 4.706 0.359 1.00 0.00 N ATOM 406 CA CYS A 32 0.010 4.456 -1.101 1.00 0.00 C ATOM 407 C CYS A 32 -1.365 4.418 -1.772 1.00 0.00 C ATOM 408 O CYS A 32 -1.660 3.536 -2.552 1.00 0.00 O ATOM 409 CB CYS A 32 0.723 3.121 -1.307 1.00 0.00 C ATOM 410 SG CYS A 32 2.066 2.972 -0.101 1.00 0.00 S ATOM 0 H CYS A 32 -0.573 3.954 0.889 1.00 0.00 H new ATOM 0 HA CYS A 32 0.591 5.261 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.019 2.297 -1.189 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.119 3.059 -2.320 1.00 0.00 H new ATOM 415 N CYS A 33 -2.201 5.378 -1.488 1.00 0.00 N ATOM 416 CA CYS A 33 -3.546 5.404 -2.128 1.00 0.00 C ATOM 417 C CYS A 33 -3.800 6.801 -2.694 1.00 0.00 C ATOM 418 O CYS A 33 -3.993 7.753 -1.964 1.00 0.00 O ATOM 419 CB CYS A 33 -4.627 5.058 -1.101 1.00 0.00 C ATOM 420 SG CYS A 33 -6.251 5.272 -1.863 1.00 0.00 S ATOM 0 H CYS A 33 -2.012 6.144 -0.842 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.579 4.667 -2.931 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.505 4.031 -0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.534 5.701 -0.225 1.00 0.00 H new ATOM 425 N GLU A 34 -3.788 6.934 -3.993 1.00 0.00 N ATOM 426 CA GLU A 34 -4.014 8.271 -4.607 1.00 0.00 C ATOM 427 C GLU A 34 -5.326 8.265 -5.395 1.00 0.00 C ATOM 428 O GLU A 34 -5.563 7.408 -6.223 1.00 0.00 O ATOM 429 CB GLU A 34 -2.852 8.596 -5.548 1.00 0.00 C ATOM 430 CG GLU A 34 -3.155 9.884 -6.313 1.00 0.00 C ATOM 431 CD GLU A 34 -1.847 10.509 -6.799 1.00 0.00 C ATOM 432 OE1 GLU A 34 -1.176 9.881 -7.601 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.538 11.605 -6.363 1.00 0.00 O ATOM 0 H GLU A 34 -3.631 6.174 -4.654 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.073 9.025 -3.822 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -1.930 8.708 -4.978 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.696 7.774 -6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.806 9.671 -7.161 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.688 10.584 -5.670 1.00 0.00 H new ATOM 440 N GLN A 35 -6.178 9.220 -5.144 1.00 0.00 N ATOM 441 CA GLN A 35 -7.475 9.285 -5.873 1.00 0.00 C ATOM 442 C GLN A 35 -8.299 8.028 -5.580 1.00 0.00 C ATOM 443 O GLN A 35 -8.991 7.514 -6.436 1.00 0.00 O ATOM 444 CB GLN A 35 -7.216 9.390 -7.377 1.00 0.00 C ATOM 445 CG GLN A 35 -8.232 10.350 -8.001 1.00 0.00 C ATOM 446 CD GLN A 35 -7.944 10.497 -9.496 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.807 10.650 -9.896 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.934 10.458 -10.344 1.00 0.00 N ATOM 0 H GLN A 35 -6.030 9.963 -4.461 1.00 0.00 H new ATOM 0 HA GLN A 35 -8.029 10.163 -5.540 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.202 9.747 -7.559 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.296 8.407 -7.841 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.244 9.974 -7.850 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.177 11.323 -7.512 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.888 10.330 -10.008 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.754 10.556 -11.343 1.00 0.00 H new ATOM 457 N CYS A 36 -8.238 7.536 -4.374 1.00 0.00 N ATOM 458 CA CYS A 36 -9.025 6.322 -4.021 1.00 0.00 C ATOM 459 C CYS A 36 -8.504 5.110 -4.800 1.00 0.00 C ATOM 460 O CYS A 36 -9.171 4.099 -4.900 1.00 0.00 O ATOM 461 CB CYS A 36 -10.494 6.542 -4.382 1.00 0.00 C ATOM 462 SG CYS A 36 -10.979 8.250 -4.021 1.00 0.00 S ATOM 0 H CYS A 36 -7.676 7.923 -3.616 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.924 6.139 -2.951 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.652 6.327 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.122 5.851 -3.819 1.00 0.00 H new ATOM 467 N LYS A 37 -7.329 5.195 -5.359 1.00 0.00 N ATOM 468 CA LYS A 37 -6.796 4.035 -6.131 1.00 0.00 C ATOM 469 C LYS A 37 -5.386 3.698 -5.657 1.00 0.00 C ATOM 470 O LYS A 37 -4.680 4.530 -5.124 1.00 0.00 O ATOM 471 CB LYS A 37 -6.767 4.382 -7.622 1.00 0.00 C ATOM 472 CG LYS A 37 -7.516 3.305 -8.408 1.00 0.00 C ATOM 473 CD LYS A 37 -8.866 3.856 -8.871 1.00 0.00 C ATOM 474 CE LYS A 37 -9.707 2.720 -9.455 1.00 0.00 C ATOM 475 NZ LYS A 37 -9.132 2.295 -10.764 1.00 0.00 N ATOM 0 H LYS A 37 -6.718 6.010 -5.316 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.442 3.172 -5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.227 5.356 -7.789 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.737 4.452 -7.971 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.925 2.991 -9.268 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.666 2.423 -7.785 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.389 4.317 -8.033 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.716 4.634 -9.620 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.728 1.877 -8.764 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.738 3.048 -9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.760 1.595 -11.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.040 3.122 -11.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.195 1.871 -10.610 1.00 0.00 H new ATOM 489 N PHE A 38 -4.971 2.476 -5.849 1.00 0.00 N ATOM 490 CA PHE A 38 -3.609 2.081 -5.408 1.00 0.00 C ATOM 491 C PHE A 38 -2.576 2.811 -6.262 1.00 0.00 C ATOM 492 O PHE A 38 -2.692 2.884 -7.468 1.00 0.00 O ATOM 493 CB PHE A 38 -3.432 0.572 -5.589 1.00 0.00 C ATOM 494 CG PHE A 38 -4.219 -0.166 -4.532 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.206 0.282 -3.205 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.961 -1.302 -4.879 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.935 -0.405 -2.227 1.00 0.00 C ATOM 498 CE2 PHE A 38 -5.690 -1.989 -3.901 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.677 -1.540 -2.574 1.00 0.00 C ATOM 0 H PHE A 38 -5.517 1.737 -6.292 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.475 2.342 -4.358 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.770 0.273 -6.581 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.376 0.309 -5.519 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.634 1.157 -2.936 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.971 -1.648 -5.902 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.925 -0.059 -1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.262 -2.865 -4.169 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.239 -2.069 -1.819 1.00 0.00 H new ATOM 509 N SER A 39 -1.563 3.349 -5.647 1.00 0.00 N ATOM 510 CA SER A 39 -0.522 4.071 -6.429 1.00 0.00 C ATOM 511 C SER A 39 0.256 3.053 -7.265 1.00 0.00 C ATOM 512 O SER A 39 -0.241 1.991 -7.578 1.00 0.00 O ATOM 513 CB SER A 39 0.434 4.785 -5.472 1.00 0.00 C ATOM 514 OG SER A 39 -0.271 5.155 -4.294 1.00 0.00 O ATOM 0 H SER A 39 -1.410 3.321 -4.639 1.00 0.00 H new ATOM 0 HA SER A 39 -0.990 4.808 -7.081 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.270 4.132 -5.220 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.854 5.669 -5.951 1.00 0.00 H new ATOM 0 HG SER A 39 0.339 5.611 -3.677 1.00 0.00 H new ATOM 520 N ARG A 40 1.467 3.363 -7.631 1.00 0.00 N ATOM 521 CA ARG A 40 2.256 2.400 -8.448 1.00 0.00 C ATOM 522 C ARG A 40 3.146 1.562 -7.526 1.00 0.00 C ATOM 523 O ARG A 40 3.430 1.944 -6.409 1.00 0.00 O ATOM 524 CB ARG A 40 3.127 3.169 -9.444 1.00 0.00 C ATOM 525 CG ARG A 40 2.243 3.756 -10.545 1.00 0.00 C ATOM 526 CD ARG A 40 2.910 5.002 -11.127 1.00 0.00 C ATOM 527 NE ARG A 40 1.880 6.048 -11.380 1.00 0.00 N ATOM 528 CZ ARG A 40 2.055 7.259 -10.927 1.00 0.00 C ATOM 529 NH1 ARG A 40 3.104 7.945 -11.289 1.00 0.00 N ATOM 530 NH2 ARG A 40 1.179 7.784 -10.114 1.00 0.00 N ATOM 0 H ARG A 40 1.943 4.236 -7.402 1.00 0.00 H new ATOM 0 HA ARG A 40 1.579 1.743 -8.994 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.667 3.966 -8.932 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.875 2.505 -9.878 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.083 3.017 -11.330 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.263 4.010 -10.142 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.664 5.379 -10.436 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.424 4.752 -12.055 1.00 0.00 H new ATOM 0 HE ARG A 40 1.038 5.818 -11.907 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.787 7.535 -11.926 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.241 8.892 -10.935 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.358 7.248 -9.833 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.315 8.731 -9.760 1.00 0.00 H new ATOM 544 N ALA A 41 3.582 0.421 -7.984 1.00 0.00 N ATOM 545 CA ALA A 41 4.449 -0.442 -7.132 1.00 0.00 C ATOM 546 C ALA A 41 5.826 0.206 -6.983 1.00 0.00 C ATOM 547 O ALA A 41 6.329 0.835 -7.894 1.00 0.00 O ATOM 548 CB ALA A 41 4.600 -1.820 -7.781 1.00 0.00 C ATOM 0 H ALA A 41 3.376 0.049 -8.911 1.00 0.00 H new ATOM 0 HA ALA A 41 3.992 -0.554 -6.149 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.234 -2.449 -7.156 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.619 -2.283 -7.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.055 -1.711 -8.766 1.00 0.00 H new ATOM 554 N GLY A 42 6.437 0.059 -5.841 1.00 0.00 N ATOM 555 CA GLY A 42 7.779 0.668 -5.633 1.00 0.00 C ATOM 556 C GLY A 42 7.611 2.135 -5.235 1.00 0.00 C ATOM 557 O GLY A 42 8.386 2.986 -5.625 1.00 0.00 O ATOM 0 H GLY A 42 6.065 -0.456 -5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.320 0.128 -4.856 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.371 0.592 -6.545 1.00 0.00 H new ATOM 561 N LYS A 43 6.608 2.438 -4.457 1.00 0.00 N ATOM 562 CA LYS A 43 6.397 3.854 -4.033 1.00 0.00 C ATOM 563 C LYS A 43 7.000 4.055 -2.642 1.00 0.00 C ATOM 564 O LYS A 43 6.666 3.360 -1.705 1.00 0.00 O ATOM 565 CB LYS A 43 4.894 4.169 -4.005 1.00 0.00 C ATOM 566 CG LYS A 43 4.621 5.372 -3.093 1.00 0.00 C ATOM 567 CD LYS A 43 5.239 6.631 -3.707 1.00 0.00 C ATOM 568 CE LYS A 43 4.127 7.560 -4.197 1.00 0.00 C ATOM 569 NZ LYS A 43 3.047 6.750 -4.829 1.00 0.00 N ATOM 0 H LYS A 43 5.927 1.770 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 43 6.883 4.526 -4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.541 4.381 -5.014 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.340 3.301 -3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.547 5.507 -2.964 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.041 5.194 -2.103 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.856 7.143 -2.969 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.893 6.361 -4.536 1.00 0.00 H new ATOM 0 HE2 LYS A 43 3.725 8.135 -3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.527 8.276 -4.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.485 7.354 -5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.470 5.974 -5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.431 6.355 -4.090 1.00 0.00 H new ATOM 583 N ILE A 44 7.880 5.006 -2.498 1.00 0.00 N ATOM 584 CA ILE A 44 8.499 5.247 -1.166 1.00 0.00 C ATOM 585 C ILE A 44 7.435 5.715 -0.171 1.00 0.00 C ATOM 586 O ILE A 44 7.222 6.897 0.019 1.00 0.00 O ATOM 587 CB ILE A 44 9.585 6.318 -1.294 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.274 6.505 0.060 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.952 7.641 -1.729 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.825 5.161 0.542 1.00 0.00 C ATOM 0 H ILE A 44 8.197 5.626 -3.244 1.00 0.00 H new ATOM 0 HA ILE A 44 8.941 4.318 -0.805 1.00 0.00 H new ATOM 0 HB ILE A 44 10.318 6.005 -2.038 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.082 7.231 -0.028 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.567 6.902 0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.727 8.403 -1.820 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.458 7.509 -2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.219 7.955 -0.986 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.316 5.294 1.506 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.007 4.449 0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.546 4.782 -0.183 1.00 0.00 H new ATOM 602 N CYS A 45 6.778 4.796 0.484 1.00 0.00 N ATOM 603 CA CYS A 45 5.743 5.185 1.488 1.00 0.00 C ATOM 604 C CYS A 45 6.451 5.648 2.752 1.00 0.00 C ATOM 605 O CYS A 45 6.045 6.585 3.409 1.00 0.00 O ATOM 606 CB CYS A 45 4.872 3.981 1.846 1.00 0.00 C ATOM 607 SG CYS A 45 5.912 2.523 2.114 1.00 0.00 S ATOM 0 H CYS A 45 6.913 3.792 0.368 1.00 0.00 H new ATOM 0 HA CYS A 45 5.118 5.975 1.071 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.293 4.195 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.158 3.787 1.045 1.00 0.00 H new ATOM 612 N ARG A 46 7.509 4.978 3.094 1.00 0.00 N ATOM 613 CA ARG A 46 8.266 5.349 4.322 1.00 0.00 C ATOM 614 C ARG A 46 9.738 5.585 3.973 1.00 0.00 C ATOM 615 O ARG A 46 10.467 4.663 3.666 1.00 0.00 O ATOM 616 CB ARG A 46 8.163 4.214 5.342 1.00 0.00 C ATOM 617 CG ARG A 46 7.636 4.764 6.668 1.00 0.00 C ATOM 618 CD ARG A 46 7.128 3.608 7.530 1.00 0.00 C ATOM 619 NE ARG A 46 5.709 3.860 7.907 1.00 0.00 N ATOM 620 CZ ARG A 46 5.246 3.408 9.039 1.00 0.00 C ATOM 621 NH1 ARG A 46 4.858 2.165 9.137 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.170 4.198 10.075 1.00 0.00 N ATOM 0 H ARG A 46 7.887 4.185 2.576 1.00 0.00 H new ATOM 0 HA ARG A 46 7.845 6.262 4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.497 3.435 4.969 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.140 3.754 5.490 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.426 5.302 7.191 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.832 5.477 6.485 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.209 2.669 6.983 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.742 3.510 8.425 1.00 0.00 H new ATOM 0 HE ARG A 46 5.100 4.386 7.280 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.917 1.547 8.328 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.496 1.812 10.023 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.473 5.169 9.999 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.808 3.844 10.961 1.00 0.00 H new ATOM 636 N ILE A 47 10.180 6.812 4.022 1.00 0.00 N ATOM 637 CA ILE A 47 11.606 7.102 3.700 1.00 0.00 C ATOM 638 C ILE A 47 12.428 7.087 4.989 1.00 0.00 C ATOM 639 O ILE A 47 12.689 8.115 5.583 1.00 0.00 O ATOM 640 CB ILE A 47 11.714 8.478 3.043 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.178 8.759 2.692 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.211 9.550 4.011 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.594 7.889 1.505 1.00 0.00 C ATOM 0 H ILE A 47 9.616 7.625 4.271 1.00 0.00 H new ATOM 0 HA ILE A 47 11.986 6.344 3.015 1.00 0.00 H new ATOM 0 HB ILE A 47 11.109 8.495 2.137 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.308 9.813 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.816 8.550 3.551 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.289 10.530 3.541 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.170 9.351 4.265 1.00 0.00 H new ATOM 0 HG23 ILE A 47 11.815 9.534 4.918 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.636 8.089 1.255 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.479 6.837 1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.964 8.120 0.646 1.00 0.00 H new ATOM 655 N ALA A 48 12.837 5.929 5.429 1.00 0.00 N ATOM 656 CA ALA A 48 13.640 5.848 6.680 1.00 0.00 C ATOM 657 C ALA A 48 14.951 6.614 6.499 1.00 0.00 C ATOM 658 O ALA A 48 15.598 6.523 5.474 1.00 0.00 O ATOM 659 CB ALA A 48 13.945 4.383 6.994 1.00 0.00 C ATOM 0 H ALA A 48 12.649 5.035 4.975 1.00 0.00 H new ATOM 0 HA ALA A 48 13.075 6.288 7.502 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.533 4.322 7.910 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.011 3.837 7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.509 3.944 6.171 1.00 0.00 H new ATOM 665 N ARG A 49 15.348 7.368 7.487 1.00 0.00 N ATOM 666 CA ARG A 49 16.618 8.139 7.375 1.00 0.00 C ATOM 667 C ARG A 49 17.369 8.073 8.706 1.00 0.00 C ATOM 668 O ARG A 49 17.426 9.034 9.447 1.00 0.00 O ATOM 669 CB ARG A 49 16.302 9.598 7.040 1.00 0.00 C ATOM 670 CG ARG A 49 15.405 10.192 8.129 1.00 0.00 C ATOM 671 CD ARG A 49 14.005 10.432 7.561 1.00 0.00 C ATOM 672 NE ARG A 49 13.796 11.893 7.357 1.00 0.00 N ATOM 673 CZ ARG A 49 14.566 12.554 6.536 1.00 0.00 C ATOM 674 NH1 ARG A 49 14.964 11.998 5.425 1.00 0.00 N ATOM 675 NH2 ARG A 49 14.938 13.770 6.828 1.00 0.00 N ATOM 0 H ARG A 49 14.847 7.483 8.368 1.00 0.00 H new ATOM 0 HA ARG A 49 17.236 7.712 6.585 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.225 10.172 6.962 1.00 0.00 H new ATOM 0 HB3 ARG A 49 15.805 9.660 6.072 1.00 0.00 H new ATOM 0 HG2 ARG A 49 15.352 9.515 8.981 1.00 0.00 H new ATOM 0 HG3 ARG A 49 15.827 11.129 8.492 1.00 0.00 H new ATOM 0 HD2 ARG A 49 13.888 9.902 6.616 1.00 0.00 H new ATOM 0 HD3 ARG A 49 13.252 10.038 8.243 1.00 0.00 H new ATOM 0 HE ARG A 49 13.051 12.377 7.859 1.00 0.00 H new ATOM 0 HH11 ARG A 49 14.673 11.047 5.198 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.566 12.514 4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 49 14.627 14.204 7.697 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.540 14.287 6.187 1.00 0.00 H new ATOM 689 N GLY A 50 17.948 6.944 9.017 1.00 0.00 N ATOM 690 CA GLY A 50 18.695 6.818 10.301 1.00 0.00 C ATOM 691 C GLY A 50 19.379 5.450 10.363 1.00 0.00 C ATOM 692 O GLY A 50 20.346 5.198 9.672 1.00 0.00 O ATOM 0 H GLY A 50 17.936 6.105 8.438 1.00 0.00 H new ATOM 0 HA2 GLY A 50 19.438 7.612 10.381 1.00 0.00 H new ATOM 0 HA3 GLY A 50 18.013 6.934 11.143 1.00 0.00 H new ATOM 696 N ASP A 51 18.884 4.564 11.185 1.00 0.00 N ATOM 697 CA ASP A 51 19.508 3.214 11.290 1.00 0.00 C ATOM 698 C ASP A 51 18.556 2.164 10.712 1.00 0.00 C ATOM 699 O ASP A 51 18.397 1.089 11.257 1.00 0.00 O ATOM 700 CB ASP A 51 19.789 2.891 12.759 1.00 0.00 C ATOM 701 CG ASP A 51 21.148 2.198 12.880 1.00 0.00 C ATOM 702 OD1 ASP A 51 22.136 2.806 12.502 1.00 0.00 O ATOM 703 OD2 ASP A 51 21.177 1.071 13.348 1.00 0.00 O ATOM 0 H ASP A 51 18.075 4.717 11.788 1.00 0.00 H new ATOM 0 HA ASP A 51 20.444 3.205 10.731 1.00 0.00 H new ATOM 0 HB2 ASP A 51 19.782 3.806 13.351 1.00 0.00 H new ATOM 0 HB3 ASP A 51 19.004 2.248 13.157 1.00 0.00 H new ATOM 708 N MET A 52 17.921 2.466 9.615 1.00 0.00 N ATOM 709 CA MET A 52 16.982 1.486 9.003 1.00 0.00 C ATOM 710 C MET A 52 16.879 1.754 7.499 1.00 0.00 C ATOM 711 O MET A 52 17.208 2.829 7.040 1.00 0.00 O ATOM 712 CB MET A 52 15.600 1.630 9.645 1.00 0.00 C ATOM 713 CG MET A 52 15.386 0.502 10.655 1.00 0.00 C ATOM 714 SD MET A 52 13.769 -0.260 10.372 1.00 0.00 S ATOM 715 CE MET A 52 13.108 -0.024 12.040 1.00 0.00 C ATOM 0 H MET A 52 18.012 3.350 9.115 1.00 0.00 H new ATOM 0 HA MET A 52 17.352 0.474 9.169 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.517 2.597 10.141 1.00 0.00 H new ATOM 0 HB3 MET A 52 14.826 1.597 8.878 1.00 0.00 H new ATOM 0 HG2 MET A 52 16.174 -0.244 10.556 1.00 0.00 H new ATOM 0 HG3 MET A 52 15.443 0.893 11.671 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.098 -0.430 12.092 1.00 0.00 H new ATOM 0 HE2 MET A 52 13.744 -0.540 12.760 1.00 0.00 H new ATOM 0 HE3 MET A 52 13.084 1.040 12.275 1.00 0.00 H new ATOM 725 N PRO A 53 16.426 0.763 6.776 1.00 0.00 N ATOM 726 CA PRO A 53 16.268 0.855 5.314 1.00 0.00 C ATOM 727 C PRO A 53 15.006 1.647 4.964 1.00 0.00 C ATOM 728 O PRO A 53 14.287 2.104 5.830 1.00 0.00 O ATOM 729 CB PRO A 53 16.138 -0.605 4.875 1.00 0.00 C ATOM 730 CG PRO A 53 15.661 -1.393 6.119 1.00 0.00 C ATOM 731 CD PRO A 53 16.027 -0.540 7.348 1.00 0.00 C ATOM 0 HA PRO A 53 17.094 1.369 4.823 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.425 -0.703 4.056 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.092 -0.989 4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.586 -1.570 6.077 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.143 -2.369 6.168 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.181 -0.435 8.027 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.839 -0.991 7.918 1.00 0.00 H new ATOM 739 N ASP A 54 14.730 1.811 3.699 1.00 0.00 N ATOM 740 CA ASP A 54 13.515 2.574 3.294 1.00 0.00 C ATOM 741 C ASP A 54 12.366 1.597 3.038 1.00 0.00 C ATOM 742 O ASP A 54 12.529 0.396 3.122 1.00 0.00 O ATOM 743 CB ASP A 54 13.801 3.368 2.014 1.00 0.00 C ATOM 744 CG ASP A 54 15.299 3.662 1.903 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.807 4.380 2.748 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.914 3.163 0.974 1.00 0.00 O ATOM 0 H ASP A 54 15.293 1.450 2.929 1.00 0.00 H new ATOM 0 HA ASP A 54 13.242 3.265 4.092 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.468 2.803 1.144 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.239 4.302 2.022 1.00 0.00 H new ATOM 751 N ASP A 55 11.205 2.103 2.723 1.00 0.00 N ATOM 752 CA ASP A 55 10.045 1.203 2.457 1.00 0.00 C ATOM 753 C ASP A 55 9.362 1.633 1.159 1.00 0.00 C ATOM 754 O ASP A 55 9.181 2.808 0.902 1.00 0.00 O ATOM 755 CB ASP A 55 9.051 1.297 3.616 1.00 0.00 C ATOM 756 CG ASP A 55 8.233 0.007 3.696 1.00 0.00 C ATOM 757 OD1 ASP A 55 8.153 -0.684 2.694 1.00 0.00 O ATOM 758 OD2 ASP A 55 7.700 -0.268 4.758 1.00 0.00 O ATOM 0 H ASP A 55 11.009 3.100 2.638 1.00 0.00 H new ATOM 0 HA ASP A 55 10.392 0.174 2.363 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.584 1.461 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.389 2.151 3.472 1.00 0.00 H new ATOM 763 N ARG A 56 8.986 0.696 0.332 1.00 0.00 N ATOM 764 CA ARG A 56 8.324 1.064 -0.951 1.00 0.00 C ATOM 765 C ARG A 56 6.976 0.348 -1.071 1.00 0.00 C ATOM 766 O ARG A 56 6.858 -0.826 -0.780 1.00 0.00 O ATOM 767 CB ARG A 56 9.220 0.655 -2.122 1.00 0.00 C ATOM 768 CG ARG A 56 10.545 1.414 -2.042 1.00 0.00 C ATOM 769 CD ARG A 56 10.529 2.579 -3.034 1.00 0.00 C ATOM 770 NE ARG A 56 11.695 3.469 -2.773 1.00 0.00 N ATOM 771 CZ ARG A 56 12.666 3.546 -3.642 1.00 0.00 C ATOM 772 NH1 ARG A 56 12.522 4.267 -4.720 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.784 2.906 -3.430 1.00 0.00 N ATOM 0 H ARG A 56 9.108 -0.305 0.489 1.00 0.00 H new ATOM 0 HA ARG A 56 8.160 2.141 -0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.402 -0.419 -2.096 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.722 0.871 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.702 1.787 -1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.374 0.743 -2.266 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.568 2.201 -4.056 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.600 3.141 -2.937 1.00 0.00 H new ATOM 0 HE ARG A 56 11.735 4.019 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.650 4.771 -4.884 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.281 4.327 -5.399 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.899 2.346 -2.585 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.543 2.966 -4.109 1.00 0.00 H new ATOM 787 N CYS A 57 5.960 1.046 -1.503 1.00 0.00 N ATOM 788 CA CYS A 57 4.619 0.405 -1.647 1.00 0.00 C ATOM 789 C CYS A 57 4.702 -0.737 -2.656 1.00 0.00 C ATOM 790 O CYS A 57 5.544 -0.744 -3.534 1.00 0.00 O ATOM 791 CB CYS A 57 3.605 1.422 -2.167 1.00 0.00 C ATOM 792 SG CYS A 57 3.739 2.957 -1.230 1.00 0.00 S ATOM 0 H CYS A 57 6.000 2.032 -1.762 1.00 0.00 H new ATOM 0 HA CYS A 57 4.308 0.031 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.781 1.615 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.596 1.019 -2.080 1.00 0.00 H new ATOM 797 N THR A 58 3.822 -1.694 -2.541 1.00 0.00 N ATOM 798 CA THR A 58 3.826 -2.842 -3.489 1.00 0.00 C ATOM 799 C THR A 58 3.121 -2.439 -4.786 1.00 0.00 C ATOM 800 O THR A 58 3.216 -3.116 -5.790 1.00 0.00 O ATOM 801 CB THR A 58 3.089 -4.024 -2.855 1.00 0.00 C ATOM 802 OG1 THR A 58 1.709 -3.707 -2.732 1.00 0.00 O ATOM 803 CG2 THR A 58 3.673 -4.310 -1.472 1.00 0.00 C ATOM 0 H THR A 58 3.096 -1.729 -1.826 1.00 0.00 H new ATOM 0 HA THR A 58 4.854 -3.127 -3.710 1.00 0.00 H new ATOM 0 HB THR A 58 3.206 -4.906 -3.485 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.454 -3.719 -1.786 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.147 -5.152 -1.022 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.731 -4.552 -1.567 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.558 -3.430 -0.839 1.00 0.00 H new ATOM 811 N GLY A 59 2.412 -1.345 -4.771 1.00 0.00 N ATOM 812 CA GLY A 59 1.698 -0.904 -6.003 1.00 0.00 C ATOM 813 C GLY A 59 0.199 -1.140 -5.828 1.00 0.00 C ATOM 814 O GLY A 59 -0.621 -0.464 -6.417 1.00 0.00 O ATOM 0 H GLY A 59 2.296 -0.737 -3.960 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.892 0.152 -6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.066 -1.455 -6.868 1.00 0.00 H new ATOM 818 N GLN A 60 -0.165 -2.093 -5.017 1.00 0.00 N ATOM 819 CA GLN A 60 -1.609 -2.373 -4.799 1.00 0.00 C ATOM 820 C GLN A 60 -1.949 -2.145 -3.326 1.00 0.00 C ATOM 821 O GLN A 60 -3.102 -2.116 -2.943 1.00 0.00 O ATOM 822 CB GLN A 60 -1.912 -3.826 -5.173 1.00 0.00 C ATOM 823 CG GLN A 60 -1.146 -4.764 -4.237 1.00 0.00 C ATOM 824 CD GLN A 60 -1.226 -6.194 -4.774 1.00 0.00 C ATOM 825 OE1 GLN A 60 -2.067 -6.501 -5.597 1.00 0.00 O ATOM 826 NE2 GLN A 60 -0.383 -7.091 -4.339 1.00 0.00 N ATOM 0 H GLN A 60 0.477 -2.690 -4.496 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.208 -1.708 -5.421 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.983 -4.016 -5.099 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -1.625 -4.014 -6.208 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -0.105 -4.450 -4.161 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -1.567 -4.717 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN A 60 0.323 -6.835 -3.649 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -0.430 -8.048 -4.689 1.00 0.00 H new ATOM 835 N SER A 61 -0.956 -1.985 -2.494 1.00 0.00 N ATOM 836 CA SER A 61 -1.234 -1.761 -1.047 1.00 0.00 C ATOM 837 C SER A 61 -1.666 -0.309 -0.824 1.00 0.00 C ATOM 838 O SER A 61 -1.156 0.602 -1.445 1.00 0.00 O ATOM 839 CB SER A 61 0.028 -2.046 -0.232 1.00 0.00 C ATOM 840 OG SER A 61 0.147 -3.448 -0.025 1.00 0.00 O ATOM 0 H SER A 61 0.031 -2.000 -2.752 1.00 0.00 H new ATOM 0 HA SER A 61 -2.033 -2.430 -0.727 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.906 -1.668 -0.756 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.019 -1.528 0.726 1.00 0.00 H new ATOM 0 HG SER A 61 0.956 -3.634 0.496 1.00 0.00 H new ATOM 846 N ALA A 62 -2.599 -0.089 0.060 1.00 0.00 N ATOM 847 CA ALA A 62 -3.061 1.304 0.329 1.00 0.00 C ATOM 848 C ALA A 62 -2.181 1.920 1.417 1.00 0.00 C ATOM 849 O ALA A 62 -1.721 3.038 1.301 1.00 0.00 O ATOM 850 CB ALA A 62 -4.516 1.278 0.802 1.00 0.00 C ATOM 0 H ALA A 62 -3.063 -0.813 0.609 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.990 1.898 -0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.853 2.296 0.998 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.142 0.831 0.029 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.591 0.688 1.716 1.00 0.00 H new ATOM 856 N ASP A 63 -1.936 1.193 2.472 1.00 0.00 N ATOM 857 CA ASP A 63 -1.079 1.728 3.566 1.00 0.00 C ATOM 858 C ASP A 63 0.356 1.250 3.349 1.00 0.00 C ATOM 859 O ASP A 63 0.669 0.637 2.348 1.00 0.00 O ATOM 860 CB ASP A 63 -1.592 1.219 4.916 1.00 0.00 C ATOM 861 CG ASP A 63 -3.048 1.653 5.106 1.00 0.00 C ATOM 862 OD1 ASP A 63 -3.293 2.848 5.122 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.892 0.782 5.233 1.00 0.00 O ATOM 0 H ASP A 63 -2.293 0.250 2.623 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.110 2.818 3.561 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.517 0.132 4.959 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.975 1.614 5.724 1.00 0.00 H new ATOM 868 N CYS A 64 1.235 1.528 4.270 1.00 0.00 N ATOM 869 CA CYS A 64 2.643 1.088 4.096 1.00 0.00 C ATOM 870 C CYS A 64 3.064 0.225 5.279 1.00 0.00 C ATOM 871 O CYS A 64 3.388 0.723 6.338 1.00 0.00 O ATOM 872 CB CYS A 64 3.545 2.311 3.974 1.00 0.00 C ATOM 873 SG CYS A 64 5.273 1.784 3.880 1.00 0.00 S ATOM 0 H CYS A 64 1.039 2.038 5.131 1.00 0.00 H new ATOM 0 HA CYS A 64 2.732 0.493 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.280 2.884 3.085 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.401 2.969 4.831 1.00 0.00 H new ATOM 878 N PRO A 65 3.031 -1.061 5.047 1.00 0.00 N ATOM 879 CA PRO A 65 3.388 -2.064 6.053 1.00 0.00 C ATOM 880 C PRO A 65 4.905 -2.258 6.101 1.00 0.00 C ATOM 881 O PRO A 65 5.666 -1.414 5.670 1.00 0.00 O ATOM 882 CB PRO A 65 2.702 -3.328 5.536 1.00 0.00 C ATOM 883 CG PRO A 65 2.474 -3.133 4.020 1.00 0.00 C ATOM 884 CD PRO A 65 2.629 -1.635 3.745 1.00 0.00 C ATOM 0 HA PRO A 65 3.084 -1.790 7.063 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.321 -4.206 5.723 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.755 -3.490 6.050 1.00 0.00 H new ATOM 0 HG2 PRO A 65 3.196 -3.710 3.442 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.482 -3.480 3.729 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.381 -1.448 2.979 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.696 -1.198 3.389 1.00 0.00 H new ATOM 892 N ARG A 66 5.350 -3.372 6.615 1.00 0.00 N ATOM 893 CA ARG A 66 6.814 -3.631 6.684 1.00 0.00 C ATOM 894 C ARG A 66 7.186 -4.676 5.631 1.00 0.00 C ATOM 895 O ARG A 66 6.391 -5.021 4.780 1.00 0.00 O ATOM 896 CB ARG A 66 7.173 -4.155 8.076 1.00 0.00 C ATOM 897 CG ARG A 66 6.387 -5.437 8.355 1.00 0.00 C ATOM 898 CD ARG A 66 5.186 -5.116 9.245 1.00 0.00 C ATOM 899 NE ARG A 66 5.199 -6.012 10.436 1.00 0.00 N ATOM 900 CZ ARG A 66 4.629 -7.184 10.377 1.00 0.00 C ATOM 901 NH1 ARG A 66 3.330 -7.276 10.295 1.00 0.00 N ATOM 902 NH2 ARG A 66 5.358 -8.267 10.401 1.00 0.00 N ATOM 0 H ARG A 66 4.761 -4.115 6.991 1.00 0.00 H new ATOM 0 HA ARG A 66 7.362 -2.708 6.494 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.243 -4.351 8.138 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.943 -3.403 8.830 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.050 -5.881 7.418 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.029 -6.171 8.843 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.221 -4.073 9.560 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.260 -5.249 8.686 1.00 0.00 H new ATOM 0 HE ARG A 66 5.654 -5.709 11.297 1.00 0.00 H new ATOM 0 HH11 ARG A 66 2.759 -6.431 10.277 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.886 -8.193 10.249 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.374 -8.197 10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.912 -9.183 10.355 1.00 0.00 H new