USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 413 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 34 CYS SG : rot 70:sc= -0.52! USER MOD Set 1.2: A 37 CYS SG : rot -39:sc= 0.0381 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -3.61! C(o=-5.5!,f=-9.6!) USER MOD Set 1.4: A 59 CYS SG : rot 174:sc= -1.43 USER MOD Set 2.1: A 8 CYS SG : rot -10:sc= -0.0304 USER MOD Set 2.2: A 11 CYS SG : rot -55:sc= -1.43 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -0.967 K(o=-3.8,f=-4.7) USER MOD Set 2.4: A 31 CYS SG : rot -160:sc= -1.4 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 32:sc= 1.05 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HE2:sc= -0.68 K(o=-0.68,f=-6.4!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 40 MET CE :methyl -145:sc= -0.1 (180deg=-2.1!) USER MOD Single : A 47 MET CE :methyl -117:sc= -0.797 (180deg=-2.75!) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -2.03 X(o=-2,f=-1.8!) USER MOD Single : A 52 SER OG : rot -56:sc= 0.0123 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.568 12.860 4.062 1.00 0.00 N ATOM 60 CA GLY A 7 7.792 12.337 2.727 1.00 0.00 C ATOM 61 C GLY A 7 7.235 10.938 2.551 1.00 0.00 C ATOM 62 O GLY A 7 6.124 10.762 2.051 1.00 0.00 O ATOM 0 HA2 GLY A 7 7.331 13.003 1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.862 12.328 2.519 1.00 0.00 H new ATOM 66 N CYS A 8 8.010 9.940 2.961 1.00 0.00 N ATOM 67 CA CYS A 8 7.590 8.548 2.845 1.00 0.00 C ATOM 68 C CYS A 8 7.067 8.025 4.179 1.00 0.00 C ATOM 69 O CYS A 8 7.823 7.881 5.141 1.00 0.00 O ATOM 70 CB CYS A 8 8.756 7.680 2.365 1.00 0.00 C ATOM 71 SG CYS A 8 8.374 5.901 2.284 1.00 0.00 S ATOM 0 H CYS A 8 8.933 10.069 3.377 1.00 0.00 H new ATOM 0 HA CYS A 8 6.783 8.497 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.065 8.020 1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.605 7.829 3.033 1.00 0.00 H new ATOM 0 HG CYS A 8 7.229 5.676 2.858 1.00 0.00 H new ATOM 76 N ASP A 9 5.771 7.740 4.229 1.00 0.00 N ATOM 77 CA ASP A 9 5.146 7.231 5.445 1.00 0.00 C ATOM 78 C ASP A 9 5.382 5.731 5.589 1.00 0.00 C ATOM 79 O ASP A 9 4.471 4.981 5.941 1.00 0.00 O ATOM 80 CB ASP A 9 3.645 7.526 5.434 1.00 0.00 C ATOM 81 CG ASP A 9 3.164 8.125 6.741 1.00 0.00 C ATOM 82 OD1 ASP A 9 3.379 7.495 7.798 1.00 0.00 O ATOM 83 OD2 ASP A 9 2.572 9.224 6.707 1.00 0.00 O ATOM 0 H ASP A 9 5.132 7.853 3.442 1.00 0.00 H new ATOM 0 HA ASP A 9 5.601 7.736 6.297 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.418 8.212 4.618 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.098 6.604 5.237 1.00 0.00 H new ATOM 88 N SER A 10 6.609 5.301 5.314 1.00 0.00 N ATOM 89 CA SER A 10 6.963 3.889 5.409 1.00 0.00 C ATOM 90 C SER A 10 8.363 3.718 5.990 1.00 0.00 C ATOM 91 O SER A 10 8.594 2.860 6.842 1.00 0.00 O ATOM 92 CB SER A 10 6.885 3.229 4.031 1.00 0.00 C ATOM 93 OG SER A 10 7.022 1.822 4.132 1.00 0.00 O ATOM 0 H SER A 10 7.375 5.909 5.024 1.00 0.00 H new ATOM 0 HA SER A 10 6.251 3.405 6.077 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.932 3.472 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.669 3.629 3.388 1.00 0.00 H new ATOM 0 HG SER A 10 6.967 1.423 3.239 1.00 0.00 H new ATOM 99 N CYS A 11 9.295 4.541 5.521 1.00 0.00 N ATOM 100 CA CYS A 11 10.674 4.483 5.992 1.00 0.00 C ATOM 101 C CYS A 11 11.124 5.839 6.527 1.00 0.00 C ATOM 102 O CYS A 11 12.309 6.169 6.490 1.00 0.00 O ATOM 103 CB CYS A 11 11.602 4.034 4.861 1.00 0.00 C ATOM 104 SG CYS A 11 11.718 5.217 3.481 1.00 0.00 S ATOM 0 H CYS A 11 9.120 5.256 4.815 1.00 0.00 H new ATOM 0 HA CYS A 11 10.724 3.758 6.804 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.599 3.868 5.268 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.251 3.076 4.476 1.00 0.00 H new ATOM 0 HG CYS A 11 10.526 5.478 3.032 1.00 0.00 H new ATOM 109 N GLU A 12 10.170 6.620 7.023 1.00 0.00 N ATOM 110 CA GLU A 12 10.468 7.940 7.565 1.00 0.00 C ATOM 111 C GLU A 12 11.596 8.607 6.783 1.00 0.00 C ATOM 112 O GLU A 12 12.611 9.008 7.353 1.00 0.00 O ATOM 113 CB GLU A 12 10.851 7.835 9.043 1.00 0.00 C ATOM 114 CG GLU A 12 9.657 7.707 9.973 1.00 0.00 C ATOM 115 CD GLU A 12 9.825 8.505 11.252 1.00 0.00 C ATOM 116 OE1 GLU A 12 10.927 8.461 11.837 1.00 0.00 O ATOM 117 OE2 GLU A 12 8.855 9.173 11.667 1.00 0.00 O ATOM 0 H GLU A 12 9.184 6.361 7.061 1.00 0.00 H new ATOM 0 HA GLU A 12 9.572 8.553 7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 12 11.502 6.972 9.180 1.00 0.00 H new ATOM 0 HB3 GLU A 12 11.427 8.717 9.324 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.759 8.044 9.454 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.506 6.657 10.222 1.00 0.00 H new ATOM 124 N LYS A 13 11.411 8.721 5.472 1.00 0.00 N ATOM 125 CA LYS A 13 12.411 9.339 4.609 1.00 0.00 C ATOM 126 C LYS A 13 11.749 10.215 3.549 1.00 0.00 C ATOM 127 O LYS A 13 10.699 9.865 3.009 1.00 0.00 O ATOM 128 CB LYS A 13 13.268 8.265 3.935 1.00 0.00 C ATOM 129 CG LYS A 13 14.028 7.390 4.916 1.00 0.00 C ATOM 130 CD LYS A 13 15.528 7.458 4.677 1.00 0.00 C ATOM 131 CE LYS A 13 16.017 6.271 3.862 1.00 0.00 C ATOM 132 NZ LYS A 13 16.943 6.689 2.774 1.00 0.00 N ATOM 0 H LYS A 13 10.578 8.393 4.984 1.00 0.00 H new ATOM 0 HA LYS A 13 13.050 9.968 5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.627 7.634 3.319 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.979 8.747 3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.806 7.707 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.690 6.358 4.822 1.00 0.00 H new ATOM 0 HD2 LYS A 13 15.773 8.384 4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 13 16.049 7.483 5.634 1.00 0.00 H new ATOM 0 HE2 LYS A 13 16.524 5.564 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.162 5.750 3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.254 5.851 2.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.452 7.344 2.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 17.771 7.164 3.186 1.00 0.00 H new ATOM 146 N TYR A 14 12.369 11.352 3.256 1.00 0.00 N ATOM 147 CA TYR A 14 11.839 12.277 2.262 1.00 0.00 C ATOM 148 C TYR A 14 11.789 11.626 0.884 1.00 0.00 C ATOM 149 O TYR A 14 12.613 10.770 0.559 1.00 0.00 O ATOM 150 CB TYR A 14 12.693 13.545 2.208 1.00 0.00 C ATOM 151 CG TYR A 14 11.916 14.783 1.824 1.00 0.00 C ATOM 152 CD1 TYR A 14 10.758 15.140 2.505 1.00 0.00 C ATOM 153 CD2 TYR A 14 12.337 15.596 0.779 1.00 0.00 C ATOM 154 CE1 TYR A 14 10.044 16.270 2.156 1.00 0.00 C ATOM 155 CE2 TYR A 14 11.630 16.729 0.425 1.00 0.00 C ATOM 156 CZ TYR A 14 10.484 17.061 1.116 1.00 0.00 C ATOM 157 OH TYR A 14 9.776 18.188 0.765 1.00 0.00 O ATOM 0 H TYR A 14 13.239 11.655 3.693 1.00 0.00 H new ATOM 0 HA TYR A 14 10.823 12.543 2.556 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.154 13.704 3.183 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.502 13.398 1.493 1.00 0.00 H new ATOM 0 HD1 TYR A 14 10.411 14.523 3.321 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.233 15.338 0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.146 16.532 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.973 17.351 -0.388 1.00 0.00 H new ATOM 0 HH TYR A 14 10.221 18.633 0.014 1.00 0.00 H new ATOM 167 N ILE A 15 10.816 12.037 0.077 1.00 0.00 N ATOM 168 CA ILE A 15 10.658 11.496 -1.267 1.00 0.00 C ATOM 169 C ILE A 15 10.904 12.568 -2.324 1.00 0.00 C ATOM 170 O ILE A 15 9.965 13.186 -2.828 1.00 0.00 O ATOM 171 CB ILE A 15 9.253 10.900 -1.472 1.00 0.00 C ATOM 172 CG1 ILE A 15 8.883 9.993 -0.298 1.00 0.00 C ATOM 173 CG2 ILE A 15 9.190 10.131 -2.783 1.00 0.00 C ATOM 174 CD1 ILE A 15 7.523 9.347 -0.438 1.00 0.00 C ATOM 0 H ILE A 15 10.125 12.743 0.331 1.00 0.00 H new ATOM 0 HA ILE A 15 11.399 10.704 -1.378 1.00 0.00 H new ATOM 0 HB ILE A 15 8.532 11.716 -1.517 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.638 9.213 -0.200 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.906 10.576 0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 15 8.191 9.716 -2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.414 10.804 -3.611 1.00 0.00 H new ATOM 0 HG23 ILE A 15 9.920 9.322 -2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 15 7.328 8.718 0.431 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.758 10.121 -0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.502 8.736 -1.340 1.00 0.00 H new ATOM 186 N THR A 16 12.172 12.783 -2.657 1.00 0.00 N ATOM 187 CA THR A 16 12.542 13.779 -3.655 1.00 0.00 C ATOM 188 C THR A 16 11.779 13.563 -4.956 1.00 0.00 C ATOM 189 O THR A 16 12.023 12.597 -5.678 1.00 0.00 O ATOM 190 CB THR A 16 14.054 13.747 -3.948 1.00 0.00 C ATOM 191 OG1 THR A 16 14.412 12.492 -4.538 1.00 0.00 O ATOM 192 CG2 THR A 16 14.857 13.960 -2.673 1.00 0.00 C ATOM 0 H THR A 16 12.961 12.281 -2.250 1.00 0.00 H new ATOM 0 HA THR A 16 12.281 14.753 -3.241 1.00 0.00 H new ATOM 0 HB THR A 16 14.284 14.554 -4.643 1.00 0.00 H new ATOM 0 HG1 THR A 16 13.664 12.158 -5.076 1.00 0.00 H new ATOM 0 HG21 THR A 16 15.922 13.933 -2.905 1.00 0.00 H new ATOM 0 HG22 THR A 16 14.604 14.928 -2.241 1.00 0.00 H new ATOM 0 HG23 THR A 16 14.621 13.171 -1.959 1.00 0.00 H new ATOM 200 N GLY A 17 10.853 14.471 -5.252 1.00 0.00 N ATOM 201 CA GLY A 17 10.068 14.361 -6.468 1.00 0.00 C ATOM 202 C GLY A 17 8.607 14.069 -6.191 1.00 0.00 C ATOM 203 O GLY A 17 7.997 14.691 -5.321 1.00 0.00 O ATOM 0 H GLY A 17 10.633 15.280 -4.672 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.149 15.289 -7.034 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.481 13.569 -7.093 1.00 0.00 H new ATOM 207 N ARG A 18 8.044 13.122 -6.933 1.00 0.00 N ATOM 208 CA ARG A 18 6.644 12.751 -6.764 1.00 0.00 C ATOM 209 C ARG A 18 6.502 11.602 -5.770 1.00 0.00 C ATOM 210 O ARG A 18 7.461 10.880 -5.498 1.00 0.00 O ATOM 211 CB ARG A 18 6.034 12.353 -8.110 1.00 0.00 C ATOM 212 CG ARG A 18 5.476 13.528 -8.896 1.00 0.00 C ATOM 213 CD ARG A 18 4.420 14.279 -8.101 1.00 0.00 C ATOM 214 NE ARG A 18 3.551 15.077 -8.962 1.00 0.00 N ATOM 215 CZ ARG A 18 2.836 16.110 -8.530 1.00 0.00 C ATOM 216 NH1 ARG A 18 2.888 16.469 -7.254 1.00 0.00 N ATOM 217 NH2 ARG A 18 2.069 16.788 -9.374 1.00 0.00 N ATOM 0 H ARG A 18 8.535 12.598 -7.657 1.00 0.00 H new ATOM 0 HA ARG A 18 6.110 13.616 -6.372 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.794 11.853 -8.710 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.237 11.630 -7.939 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.286 14.208 -9.160 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.043 13.170 -9.830 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.817 13.568 -7.537 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.907 14.930 -7.375 1.00 0.00 H new ATOM 0 HE ARG A 18 3.490 14.827 -9.949 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.478 15.952 -6.602 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.338 17.262 -6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.028 16.516 -10.356 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.521 17.581 -9.041 1.00 0.00 H new ATOM 231 N VAL A 19 5.298 11.439 -5.230 1.00 0.00 N ATOM 232 CA VAL A 19 5.030 10.378 -4.266 1.00 0.00 C ATOM 233 C VAL A 19 3.754 9.623 -4.622 1.00 0.00 C ATOM 234 O VAL A 19 2.851 10.171 -5.256 1.00 0.00 O ATOM 235 CB VAL A 19 4.901 10.938 -2.837 1.00 0.00 C ATOM 236 CG1 VAL A 19 6.122 11.769 -2.477 1.00 0.00 C ATOM 237 CG2 VAL A 19 3.628 11.759 -2.700 1.00 0.00 C ATOM 0 H VAL A 19 4.493 12.028 -5.444 1.00 0.00 H new ATOM 0 HA VAL A 19 5.877 9.693 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 19 4.843 10.101 -2.141 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.013 12.156 -1.464 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.015 11.147 -2.533 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.215 12.601 -3.175 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.553 12.147 -1.684 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.653 12.590 -3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 19 2.764 11.129 -2.913 1.00 0.00 H new ATOM 247 N LEU A 20 3.686 8.362 -4.209 1.00 0.00 N ATOM 248 CA LEU A 20 2.519 7.530 -4.483 1.00 0.00 C ATOM 249 C LEU A 20 1.383 7.849 -3.517 1.00 0.00 C ATOM 250 O LEU A 20 1.347 7.341 -2.397 1.00 0.00 O ATOM 251 CB LEU A 20 2.890 6.049 -4.381 1.00 0.00 C ATOM 252 CG LEU A 20 3.582 5.444 -5.602 1.00 0.00 C ATOM 253 CD1 LEU A 20 4.548 4.348 -5.180 1.00 0.00 C ATOM 254 CD2 LEU A 20 2.553 4.901 -6.584 1.00 0.00 C ATOM 0 H LEU A 20 4.424 7.894 -3.684 1.00 0.00 H new ATOM 0 HA LEU A 20 2.180 7.745 -5.496 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.541 5.917 -3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.981 5.480 -4.185 1.00 0.00 H new ATOM 0 HG LEU A 20 4.151 6.230 -6.099 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.031 3.929 -6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.305 4.766 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.001 3.562 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.064 4.474 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.957 4.129 -6.097 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.901 5.710 -6.912 1.00 0.00 H new ATOM 266 N GLU A 21 0.457 8.694 -3.960 1.00 0.00 N ATOM 267 CA GLU A 21 -0.682 9.080 -3.135 1.00 0.00 C ATOM 268 C GLU A 21 -1.771 8.012 -3.177 1.00 0.00 C ATOM 269 O GLU A 21 -2.403 7.795 -4.211 1.00 0.00 O ATOM 270 CB GLU A 21 -1.249 10.421 -3.603 1.00 0.00 C ATOM 271 CG GLU A 21 -1.633 10.439 -5.073 1.00 0.00 C ATOM 272 CD GLU A 21 -3.104 10.739 -5.287 1.00 0.00 C ATOM 273 OE1 GLU A 21 -3.466 11.934 -5.324 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.893 9.780 -5.418 1.00 0.00 O ATOM 0 H GLU A 21 0.473 9.124 -4.885 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.335 9.180 -2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.127 10.664 -3.004 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.511 11.202 -3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.034 11.187 -5.592 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -1.394 9.474 -5.519 1.00 0.00 H new ATOM 281 N ALA A 22 -1.985 7.348 -2.046 1.00 0.00 N ATOM 282 CA ALA A 22 -2.998 6.304 -1.952 1.00 0.00 C ATOM 283 C ALA A 22 -4.007 6.615 -0.852 1.00 0.00 C ATOM 284 O ALA A 22 -3.789 6.287 0.314 1.00 0.00 O ATOM 285 CB ALA A 22 -2.343 4.953 -1.704 1.00 0.00 C ATOM 0 H ALA A 22 -1.470 7.515 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.534 6.267 -2.900 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.112 4.183 -1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.667 4.720 -2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.780 4.987 -0.771 1.00 0.00 H new ATOM 291 N GLY A 23 -5.111 7.251 -1.230 1.00 0.00 N ATOM 292 CA GLY A 23 -6.137 7.596 -0.262 1.00 0.00 C ATOM 293 C GLY A 23 -5.867 8.923 0.420 1.00 0.00 C ATOM 294 O GLY A 23 -6.608 9.886 0.231 1.00 0.00 O ATOM 0 H GLY A 23 -5.314 7.534 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.105 7.638 -0.762 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.201 6.810 0.491 1.00 0.00 H new ATOM 298 N GLU A 24 -4.804 8.971 1.217 1.00 0.00 N ATOM 299 CA GLU A 24 -4.440 10.189 1.931 1.00 0.00 C ATOM 300 C GLU A 24 -3.049 10.065 2.545 1.00 0.00 C ATOM 301 O GLU A 24 -2.735 10.720 3.540 1.00 0.00 O ATOM 302 CB GLU A 24 -5.467 10.491 3.025 1.00 0.00 C ATOM 303 CG GLU A 24 -6.293 11.738 2.758 1.00 0.00 C ATOM 304 CD GLU A 24 -5.489 13.014 2.910 1.00 0.00 C ATOM 305 OE1 GLU A 24 -4.348 13.061 2.405 1.00 0.00 O ATOM 306 OE2 GLU A 24 -6.001 13.966 3.536 1.00 0.00 O ATOM 0 H GLU A 24 -4.181 8.181 1.384 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.430 11.010 1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.137 9.637 3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.948 10.606 3.977 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.702 11.689 1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.139 11.762 3.444 1.00 0.00 H new ATOM 313 N LYS A 25 -2.217 9.220 1.945 1.00 0.00 N ATOM 314 CA LYS A 25 -0.858 9.010 2.430 1.00 0.00 C ATOM 315 C LYS A 25 0.145 9.078 1.283 1.00 0.00 C ATOM 316 O LYS A 25 -0.232 9.249 0.123 1.00 0.00 O ATOM 317 CB LYS A 25 -0.751 7.656 3.135 1.00 0.00 C ATOM 318 CG LYS A 25 -1.679 7.517 4.329 1.00 0.00 C ATOM 319 CD LYS A 25 -0.975 7.876 5.627 1.00 0.00 C ATOM 320 CE LYS A 25 -1.899 7.717 6.825 1.00 0.00 C ATOM 321 NZ LYS A 25 -1.184 7.945 8.111 1.00 0.00 N ATOM 0 H LYS A 25 -2.460 8.669 1.122 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.625 9.803 3.141 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.973 6.865 2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.277 7.508 3.465 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.547 8.163 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.049 6.493 4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.099 7.240 5.755 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.618 8.904 5.576 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.727 8.420 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.329 6.716 6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.848 7.827 8.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.409 7.258 8.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.795 8.909 8.126 1.00 0.00 H new ATOM 335 N HIS A 26 1.426 8.943 1.614 1.00 0.00 N ATOM 336 CA HIS A 26 2.484 8.987 0.611 1.00 0.00 C ATOM 337 C HIS A 26 3.566 7.957 0.917 1.00 0.00 C ATOM 338 O HIS A 26 3.889 7.707 2.079 1.00 0.00 O ATOM 339 CB HIS A 26 3.098 10.386 0.549 1.00 0.00 C ATOM 340 CG HIS A 26 3.277 11.022 1.893 1.00 0.00 C ATOM 341 ND1 HIS A 26 3.606 10.307 3.025 1.00 0.00 N ATOM 342 CD2 HIS A 26 3.174 12.314 2.282 1.00 0.00 C ATOM 343 CE1 HIS A 26 3.695 11.132 4.053 1.00 0.00 C ATOM 344 NE2 HIS A 26 3.438 12.356 3.629 1.00 0.00 N ATOM 0 H HIS A 26 1.756 8.802 2.569 1.00 0.00 H new ATOM 0 HA HIS A 26 2.044 8.748 -0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.066 10.327 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.463 11.025 -0.065 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.757 9.299 3.063 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.930 13.155 1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 26 3.937 10.853 5.068 1.00 0.00 H new ATOM 352 N TYR A 27 4.123 7.362 -0.132 1.00 0.00 N ATOM 353 CA TYR A 27 5.167 6.356 0.025 1.00 0.00 C ATOM 354 C TYR A 27 6.117 6.365 -1.169 1.00 0.00 C ATOM 355 O TYR A 27 5.750 6.789 -2.266 1.00 0.00 O ATOM 356 CB TYR A 27 4.547 4.968 0.187 1.00 0.00 C ATOM 357 CG TYR A 27 3.403 4.927 1.175 1.00 0.00 C ATOM 358 CD1 TYR A 27 3.643 4.869 2.543 1.00 0.00 C ATOM 359 CD2 TYR A 27 2.083 4.945 0.742 1.00 0.00 C ATOM 360 CE1 TYR A 27 2.602 4.830 3.450 1.00 0.00 C ATOM 361 CE2 TYR A 27 1.036 4.909 1.642 1.00 0.00 C ATOM 362 CZ TYR A 27 1.300 4.851 2.994 1.00 0.00 C ATOM 363 OH TYR A 27 0.259 4.813 3.894 1.00 0.00 O ATOM 0 H TYR A 27 3.869 7.559 -1.100 1.00 0.00 H new ATOM 0 HA TYR A 27 5.737 6.599 0.922 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.190 4.623 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.319 4.270 0.509 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.661 4.854 2.903 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.872 4.988 -0.316 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.806 4.783 4.510 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.016 4.926 1.289 1.00 0.00 H new ATOM 0 HH TYR A 27 -0.593 4.836 3.410 1.00 0.00 H new ATOM 373 N HIS A 28 7.340 5.894 -0.948 1.00 0.00 N ATOM 374 CA HIS A 28 8.343 5.846 -2.006 1.00 0.00 C ATOM 375 C HIS A 28 7.828 5.060 -3.208 1.00 0.00 C ATOM 376 O HIS A 28 6.859 4.306 -3.118 1.00 0.00 O ATOM 377 CB HIS A 28 9.635 5.216 -1.485 1.00 0.00 C ATOM 378 CG HIS A 28 10.627 6.216 -0.977 1.00 0.00 C ATOM 379 ND1 HIS A 28 11.098 6.219 0.319 1.00 0.00 N ATOM 380 CD2 HIS A 28 11.240 7.250 -1.601 1.00 0.00 C ATOM 381 CE1 HIS A 28 11.956 7.211 0.471 1.00 0.00 C ATOM 382 NE2 HIS A 28 12.060 7.852 -0.679 1.00 0.00 N ATOM 0 H HIS A 28 7.660 5.540 -0.047 1.00 0.00 H new ATOM 0 HA HIS A 28 8.549 6.868 -2.324 1.00 0.00 H new ATOM 0 HB2 HIS A 28 9.392 4.519 -0.683 1.00 0.00 H new ATOM 0 HB3 HIS A 28 10.094 4.635 -2.285 1.00 0.00 H new ATOM 0 HD1 HIS A 28 10.826 5.558 1.047 1.00 0.00 H new ATOM 0 HD2 HIS A 28 11.108 7.546 -2.631 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.483 7.457 1.381 1.00 0.00 H new ATOM 390 N PRO A 29 8.491 5.238 -4.360 1.00 0.00 N ATOM 391 CA PRO A 29 8.118 4.554 -5.602 1.00 0.00 C ATOM 392 C PRO A 29 8.412 3.059 -5.551 1.00 0.00 C ATOM 393 O PRO A 29 8.206 2.342 -6.530 1.00 0.00 O ATOM 394 CB PRO A 29 8.991 5.235 -6.659 1.00 0.00 C ATOM 395 CG PRO A 29 10.169 5.748 -5.903 1.00 0.00 C ATOM 396 CD PRO A 29 9.656 6.121 -4.540 1.00 0.00 C ATOM 0 HA PRO A 29 7.049 4.627 -5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.294 4.532 -7.435 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.455 6.045 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.948 4.989 -5.832 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.609 6.610 -6.404 1.00 0.00 H new ATOM 0 HD2 PRO A 29 10.408 5.956 -3.769 1.00 0.00 H new ATOM 0 HD3 PRO A 29 9.374 7.173 -4.491 1.00 0.00 H new ATOM 404 N SER A 30 8.894 2.594 -4.403 1.00 0.00 N ATOM 405 CA SER A 30 9.220 1.184 -4.225 1.00 0.00 C ATOM 406 C SER A 30 8.689 0.667 -2.891 1.00 0.00 C ATOM 407 O SER A 30 8.292 -0.493 -2.775 1.00 0.00 O ATOM 408 CB SER A 30 10.733 0.974 -4.300 1.00 0.00 C ATOM 409 OG SER A 30 11.401 1.713 -3.292 1.00 0.00 O ATOM 0 H SER A 30 9.067 3.174 -3.582 1.00 0.00 H new ATOM 0 HA SER A 30 8.743 0.623 -5.028 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.962 -0.086 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.097 1.279 -5.281 1.00 0.00 H new ATOM 0 HG SER A 30 12.367 1.560 -3.360 1.00 0.00 H new ATOM 415 N CYS A 31 8.685 1.537 -1.887 1.00 0.00 N ATOM 416 CA CYS A 31 8.204 1.171 -0.560 1.00 0.00 C ATOM 417 C CYS A 31 6.743 0.732 -0.613 1.00 0.00 C ATOM 418 O CYS A 31 6.339 -0.199 0.083 1.00 0.00 O ATOM 419 CB CYS A 31 8.359 2.349 0.404 1.00 0.00 C ATOM 420 SG CYS A 31 10.072 2.642 0.951 1.00 0.00 S ATOM 0 H CYS A 31 9.009 2.501 -1.967 1.00 0.00 H new ATOM 0 HA CYS A 31 8.804 0.335 -0.201 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.984 3.251 -0.079 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.734 2.173 1.280 1.00 0.00 H new ATOM 0 HG CYS A 31 10.064 3.344 2.045 1.00 0.00 H new ATOM 425 N ALA A 32 5.957 1.409 -1.443 1.00 0.00 N ATOM 426 CA ALA A 32 4.543 1.087 -1.589 1.00 0.00 C ATOM 427 C ALA A 32 4.307 0.179 -2.791 1.00 0.00 C ATOM 428 O ALA A 32 4.387 0.619 -3.939 1.00 0.00 O ATOM 429 CB ALA A 32 3.723 2.362 -1.719 1.00 0.00 C ATOM 0 H ALA A 32 6.275 2.184 -2.025 1.00 0.00 H new ATOM 0 HA ALA A 32 4.224 0.551 -0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 32 2.669 2.107 -1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.858 2.974 -0.827 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.053 2.919 -2.595 1.00 0.00 H new ATOM 435 N LEU A 33 4.018 -1.089 -2.522 1.00 0.00 N ATOM 436 CA LEU A 33 3.771 -2.060 -3.582 1.00 0.00 C ATOM 437 C LEU A 33 2.496 -2.851 -3.310 1.00 0.00 C ATOM 438 O LEU A 33 2.217 -3.226 -2.171 1.00 0.00 O ATOM 439 CB LEU A 33 4.960 -3.014 -3.714 1.00 0.00 C ATOM 440 CG LEU A 33 6.345 -2.368 -3.686 1.00 0.00 C ATOM 441 CD1 LEU A 33 7.428 -3.431 -3.589 1.00 0.00 C ATOM 442 CD2 LEU A 33 6.555 -1.502 -4.920 1.00 0.00 C ATOM 0 H LEU A 33 3.949 -1.469 -1.578 1.00 0.00 H new ATOM 0 HA LEU A 33 3.645 -1.515 -4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.905 -3.744 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 33 4.857 -3.564 -4.649 1.00 0.00 H new ATOM 0 HG LEU A 33 6.409 -1.731 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 33 8.407 -2.952 -3.570 1.00 0.00 H new ATOM 0 HD12 LEU A 33 7.289 -4.009 -2.676 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.365 -4.094 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.546 -1.050 -4.883 1.00 0.00 H new ATOM 0 HD22 LEU A 33 6.470 -2.118 -5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.799 -0.717 -4.947 1.00 0.00 H new ATOM 454 N CYS A 34 1.727 -3.105 -4.364 1.00 0.00 N ATOM 455 CA CYS A 34 0.483 -3.854 -4.240 1.00 0.00 C ATOM 456 C CYS A 34 0.685 -5.110 -3.396 1.00 0.00 C ATOM 457 O CYS A 34 1.481 -5.982 -3.743 1.00 0.00 O ATOM 458 CB CYS A 34 -0.047 -4.236 -5.623 1.00 0.00 C ATOM 459 SG CYS A 34 -1.396 -5.460 -5.591 1.00 0.00 S ATOM 0 H CYS A 34 1.944 -2.803 -5.314 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.247 -3.216 -3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.400 -3.336 -6.126 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.775 -4.633 -6.218 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.469 -4.911 -5.103 1.00 0.00 H new ATOM 464 N VAL A 35 -0.042 -5.194 -2.286 1.00 0.00 N ATOM 465 CA VAL A 35 0.056 -6.342 -1.394 1.00 0.00 C ATOM 466 C VAL A 35 -0.211 -7.644 -2.141 1.00 0.00 C ATOM 467 O VAL A 35 0.405 -8.671 -1.858 1.00 0.00 O ATOM 468 CB VAL A 35 -0.934 -6.226 -0.219 1.00 0.00 C ATOM 469 CG1 VAL A 35 -0.761 -4.894 0.495 1.00 0.00 C ATOM 470 CG2 VAL A 35 -2.364 -6.396 -0.709 1.00 0.00 C ATOM 0 H VAL A 35 -0.705 -4.480 -1.984 1.00 0.00 H new ATOM 0 HA VAL A 35 1.074 -6.353 -1.004 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.721 -7.023 0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -1.468 -4.830 1.322 1.00 0.00 H new ATOM 0 HG12 VAL A 35 0.256 -4.817 0.880 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -0.946 -4.079 -0.205 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -3.050 -6.311 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.592 -5.622 -1.442 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -2.476 -7.377 -1.171 1.00 0.00 H new ATOM 480 N ARG A 36 -1.131 -7.592 -3.098 1.00 0.00 N ATOM 481 CA ARG A 36 -1.480 -8.768 -3.887 1.00 0.00 C ATOM 482 C ARG A 36 -0.284 -9.250 -4.702 1.00 0.00 C ATOM 483 O ARG A 36 0.323 -10.274 -4.389 1.00 0.00 O ATOM 484 CB ARG A 36 -2.653 -8.454 -4.818 1.00 0.00 C ATOM 485 CG ARG A 36 -3.339 -9.692 -5.372 1.00 0.00 C ATOM 486 CD ARG A 36 -4.777 -9.795 -4.888 1.00 0.00 C ATOM 487 NE ARG A 36 -5.231 -11.181 -4.813 1.00 0.00 N ATOM 488 CZ ARG A 36 -5.394 -11.960 -5.877 1.00 0.00 C ATOM 489 NH1 ARG A 36 -5.141 -11.491 -7.091 1.00 0.00 N ATOM 490 NH2 ARG A 36 -5.811 -13.211 -5.727 1.00 0.00 N ATOM 0 H ARG A 36 -1.648 -6.749 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.773 -9.562 -3.200 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.385 -7.855 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.294 -7.846 -5.648 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.322 -9.662 -6.461 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.787 -10.582 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.863 -9.332 -3.905 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.427 -9.236 -5.561 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.434 -11.573 -3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.820 -10.530 -7.210 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.267 -12.091 -7.906 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.007 -13.575 -4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.936 -13.808 -6.544 1.00 0.00 H new ATOM 504 N CYS A 37 0.050 -8.504 -5.751 1.00 0.00 N ATOM 505 CA CYS A 37 1.172 -8.855 -6.613 1.00 0.00 C ATOM 506 C CYS A 37 2.433 -8.103 -6.196 1.00 0.00 C ATOM 507 O CYS A 37 3.504 -8.693 -6.060 1.00 0.00 O ATOM 508 CB CYS A 37 0.838 -8.543 -8.073 1.00 0.00 C ATOM 509 SG CYS A 37 0.577 -6.772 -8.414 1.00 0.00 S ATOM 0 H CYS A 37 -0.441 -7.653 -6.024 1.00 0.00 H new ATOM 0 HA CYS A 37 1.357 -9.924 -6.511 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.647 -8.909 -8.706 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.060 -9.093 -8.355 1.00 0.00 H new ATOM 0 HG CYS A 37 -0.064 -6.229 -7.422 1.00 0.00 H new ATOM 514 N GLY A 38 2.297 -6.795 -5.996 1.00 0.00 N ATOM 515 CA GLY A 38 3.432 -5.984 -5.597 1.00 0.00 C ATOM 516 C GLY A 38 4.116 -5.323 -6.778 1.00 0.00 C ATOM 517 O GLY A 38 5.339 -5.187 -6.798 1.00 0.00 O ATOM 0 H GLY A 38 1.421 -6.283 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.099 -5.217 -4.898 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.152 -6.608 -5.067 1.00 0.00 H new ATOM 521 N GLN A 39 3.325 -4.913 -7.764 1.00 0.00 N ATOM 522 CA GLN A 39 3.863 -4.266 -8.955 1.00 0.00 C ATOM 523 C GLN A 39 3.866 -2.749 -8.795 1.00 0.00 C ATOM 524 O GLN A 39 2.823 -2.137 -8.565 1.00 0.00 O ATOM 525 CB GLN A 39 3.046 -4.659 -10.188 1.00 0.00 C ATOM 526 CG GLN A 39 3.308 -6.079 -10.663 1.00 0.00 C ATOM 527 CD GLN A 39 4.129 -6.125 -11.937 1.00 0.00 C ATOM 528 OE1 GLN A 39 3.720 -5.598 -12.972 1.00 0.00 O ATOM 529 NE2 GLN A 39 5.294 -6.758 -11.869 1.00 0.00 N ATOM 0 H GLN A 39 2.310 -5.017 -7.762 1.00 0.00 H new ATOM 0 HA GLN A 39 4.892 -4.602 -9.087 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.985 -4.550 -9.961 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.271 -3.966 -10.999 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.828 -6.630 -9.880 1.00 0.00 H new ATOM 0 HG3 GLN A 39 2.356 -6.584 -10.830 1.00 0.00 H new ATOM 0 HE21 GLN A 39 5.594 -7.181 -10.991 1.00 0.00 H new ATOM 0 HE22 GLN A 39 5.889 -6.822 -12.695 1.00 0.00 H new ATOM 538 N MET A 40 5.045 -2.149 -8.919 1.00 0.00 N ATOM 539 CA MET A 40 5.184 -0.703 -8.789 1.00 0.00 C ATOM 540 C MET A 40 4.114 0.021 -9.601 1.00 0.00 C ATOM 541 O MET A 40 3.561 -0.534 -10.551 1.00 0.00 O ATOM 542 CB MET A 40 6.575 -0.259 -9.245 1.00 0.00 C ATOM 543 CG MET A 40 7.696 -0.756 -8.347 1.00 0.00 C ATOM 544 SD MET A 40 8.307 -2.381 -8.832 1.00 0.00 S ATOM 545 CE MET A 40 8.644 -3.108 -7.230 1.00 0.00 C ATOM 0 H MET A 40 5.918 -2.641 -9.109 1.00 0.00 H new ATOM 0 HA MET A 40 5.055 -0.444 -7.738 1.00 0.00 H new ATOM 0 HB2 MET A 40 6.747 -0.618 -10.260 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.606 0.830 -9.282 1.00 0.00 H new ATOM 0 HG2 MET A 40 8.519 -0.041 -8.370 1.00 0.00 H new ATOM 0 HG3 MET A 40 7.340 -0.799 -7.318 1.00 0.00 H new ATOM 0 HE1 MET A 40 9.522 -3.750 -7.299 1.00 0.00 H new ATOM 0 HE2 MET A 40 8.829 -2.317 -6.503 1.00 0.00 H new ATOM 0 HE3 MET A 40 7.786 -3.700 -6.911 1.00 0.00 H new ATOM 555 N PHE A 41 3.828 1.262 -9.222 1.00 0.00 N ATOM 556 CA PHE A 41 2.824 2.061 -9.915 1.00 0.00 C ATOM 557 C PHE A 41 3.455 3.297 -10.548 1.00 0.00 C ATOM 558 O PHE A 41 4.678 3.414 -10.623 1.00 0.00 O ATOM 559 CB PHE A 41 1.716 2.479 -8.946 1.00 0.00 C ATOM 560 CG PHE A 41 1.268 1.372 -8.035 1.00 0.00 C ATOM 561 CD1 PHE A 41 2.045 0.988 -6.954 1.00 0.00 C ATOM 562 CD2 PHE A 41 0.069 0.715 -8.259 1.00 0.00 C ATOM 563 CE1 PHE A 41 1.635 -0.029 -6.113 1.00 0.00 C ATOM 564 CE2 PHE A 41 -0.347 -0.303 -7.422 1.00 0.00 C ATOM 565 CZ PHE A 41 0.438 -0.676 -6.348 1.00 0.00 C ATOM 0 H PHE A 41 4.277 1.736 -8.439 1.00 0.00 H new ATOM 0 HA PHE A 41 2.392 1.449 -10.707 1.00 0.00 H new ATOM 0 HB2 PHE A 41 2.069 3.315 -8.342 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.860 2.837 -9.518 1.00 0.00 H new ATOM 0 HD1 PHE A 41 2.983 1.490 -6.766 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -0.548 1.002 -9.098 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.250 -0.317 -5.273 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -1.284 -0.806 -7.607 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.116 -1.472 -5.693 1.00 0.00 H new ATOM 575 N ALA A 42 2.611 4.218 -11.003 1.00 0.00 N ATOM 576 CA ALA A 42 3.085 5.446 -11.628 1.00 0.00 C ATOM 577 C ALA A 42 3.030 6.616 -10.652 1.00 0.00 C ATOM 578 O ALA A 42 2.880 6.422 -9.446 1.00 0.00 O ATOM 579 CB ALA A 42 2.265 5.755 -12.872 1.00 0.00 C ATOM 0 H ALA A 42 1.596 4.136 -10.950 1.00 0.00 H new ATOM 0 HA ALA A 42 4.125 5.298 -11.919 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.630 6.675 -13.329 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.359 4.934 -13.583 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.218 5.877 -12.596 1.00 0.00 H new ATOM 585 N GLU A 43 3.151 7.829 -11.181 1.00 0.00 N ATOM 586 CA GLU A 43 3.116 9.030 -10.354 1.00 0.00 C ATOM 587 C GLU A 43 1.726 9.658 -10.366 1.00 0.00 C ATOM 588 O GLU A 43 1.584 10.879 -10.319 1.00 0.00 O ATOM 589 CB GLU A 43 4.151 10.045 -10.846 1.00 0.00 C ATOM 590 CG GLU A 43 3.795 10.679 -12.180 1.00 0.00 C ATOM 591 CD GLU A 43 4.245 12.124 -12.277 1.00 0.00 C ATOM 592 OE1 GLU A 43 5.465 12.373 -12.182 1.00 0.00 O ATOM 593 OE2 GLU A 43 3.377 13.005 -12.450 1.00 0.00 O ATOM 0 H GLU A 43 3.274 8.007 -12.178 1.00 0.00 H new ATOM 0 HA GLU A 43 3.357 8.743 -9.331 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.262 10.830 -10.098 1.00 0.00 H new ATOM 0 HB3 GLU A 43 5.118 9.551 -10.935 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.253 10.105 -12.985 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.716 10.628 -12.326 1.00 0.00 H new ATOM 600 N GLY A 44 0.701 8.813 -10.429 1.00 0.00 N ATOM 601 CA GLY A 44 -0.665 9.303 -10.446 1.00 0.00 C ATOM 602 C GLY A 44 -1.651 8.253 -10.917 1.00 0.00 C ATOM 603 O GLY A 44 -2.555 8.549 -11.699 1.00 0.00 O ATOM 0 H GLY A 44 0.792 7.798 -10.469 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.942 9.634 -9.445 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.727 10.174 -11.098 1.00 0.00 H new ATOM 607 N GLU A 45 -1.477 7.024 -10.443 1.00 0.00 N ATOM 608 CA GLU A 45 -2.359 5.927 -10.823 1.00 0.00 C ATOM 609 C GLU A 45 -3.611 5.907 -9.951 1.00 0.00 C ATOM 610 O GLU A 45 -3.640 6.505 -8.876 1.00 0.00 O ATOM 611 CB GLU A 45 -1.624 4.589 -10.710 1.00 0.00 C ATOM 612 CG GLU A 45 -0.676 4.315 -11.865 1.00 0.00 C ATOM 613 CD GLU A 45 -1.391 4.246 -13.201 1.00 0.00 C ATOM 614 OE1 GLU A 45 -2.146 3.275 -13.420 1.00 0.00 O ATOM 615 OE2 GLU A 45 -1.195 5.161 -14.028 1.00 0.00 O ATOM 0 H GLU A 45 -0.734 6.763 -9.795 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.662 6.081 -11.859 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.061 4.571 -9.777 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.358 3.785 -10.655 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.082 5.098 -11.902 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.154 3.375 -11.687 1.00 0.00 H new ATOM 622 N GLU A 46 -4.643 5.216 -10.424 1.00 0.00 N ATOM 623 CA GLU A 46 -5.899 5.120 -9.688 1.00 0.00 C ATOM 624 C GLU A 46 -6.210 3.670 -9.330 1.00 0.00 C ATOM 625 O GLU A 46 -6.338 2.817 -10.208 1.00 0.00 O ATOM 626 CB GLU A 46 -7.045 5.711 -10.512 1.00 0.00 C ATOM 627 CG GLU A 46 -6.915 7.206 -10.751 1.00 0.00 C ATOM 628 CD GLU A 46 -7.876 7.713 -11.809 1.00 0.00 C ATOM 629 OE1 GLU A 46 -7.571 7.558 -13.010 1.00 0.00 O ATOM 630 OE2 GLU A 46 -8.932 8.265 -11.435 1.00 0.00 O ATOM 0 H GLU A 46 -4.635 4.715 -11.312 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.794 5.689 -8.765 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.091 5.200 -11.474 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.988 5.514 -10.002 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.096 7.737 -9.816 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -5.893 7.434 -11.054 1.00 0.00 H new ATOM 637 N MET A 47 -6.329 3.399 -8.034 1.00 0.00 N ATOM 638 CA MET A 47 -6.626 2.052 -7.560 1.00 0.00 C ATOM 639 C MET A 47 -7.421 2.097 -6.259 1.00 0.00 C ATOM 640 O MET A 47 -7.441 3.115 -5.567 1.00 0.00 O ATOM 641 CB MET A 47 -5.331 1.264 -7.353 1.00 0.00 C ATOM 642 CG MET A 47 -4.423 1.856 -6.288 1.00 0.00 C ATOM 643 SD MET A 47 -3.628 3.383 -6.823 1.00 0.00 S ATOM 644 CE MET A 47 -1.901 2.919 -6.720 1.00 0.00 C ATOM 0 H MET A 47 -6.224 4.093 -7.294 1.00 0.00 H new ATOM 0 HA MET A 47 -7.230 1.552 -8.317 1.00 0.00 H new ATOM 0 HB2 MET A 47 -5.579 0.239 -7.078 1.00 0.00 H new ATOM 0 HB3 MET A 47 -4.788 1.218 -8.297 1.00 0.00 H new ATOM 0 HG2 MET A 47 -5.005 2.050 -5.387 1.00 0.00 H new ATOM 0 HG3 MET A 47 -3.658 1.127 -6.022 1.00 0.00 H new ATOM 0 HE1 MET A 47 -1.401 3.541 -5.977 1.00 0.00 H new ATOM 0 HE2 MET A 47 -1.822 1.872 -6.429 1.00 0.00 H new ATOM 0 HE3 MET A 47 -1.427 3.062 -7.691 1.00 0.00 H new ATOM 654 N TYR A 48 -8.075 0.988 -5.932 1.00 0.00 N ATOM 655 CA TYR A 48 -8.873 0.902 -4.715 1.00 0.00 C ATOM 656 C TYR A 48 -7.980 0.766 -3.485 1.00 0.00 C ATOM 657 O TYR A 48 -6.865 0.248 -3.567 1.00 0.00 O ATOM 658 CB TYR A 48 -9.835 -0.284 -4.794 1.00 0.00 C ATOM 659 CG TYR A 48 -10.559 -0.390 -6.117 1.00 0.00 C ATOM 660 CD1 TYR A 48 -11.562 0.509 -6.457 1.00 0.00 C ATOM 661 CD2 TYR A 48 -10.238 -1.389 -7.028 1.00 0.00 C ATOM 662 CE1 TYR A 48 -12.226 0.415 -7.665 1.00 0.00 C ATOM 663 CE2 TYR A 48 -10.895 -1.490 -8.239 1.00 0.00 C ATOM 664 CZ TYR A 48 -11.889 -0.586 -8.553 1.00 0.00 C ATOM 665 OH TYR A 48 -12.547 -0.681 -9.757 1.00 0.00 O ATOM 0 H TYR A 48 -8.068 0.136 -6.493 1.00 0.00 H new ATOM 0 HA TYR A 48 -9.449 1.823 -4.623 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -9.278 -1.205 -4.619 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -10.570 -0.199 -3.993 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -11.827 1.295 -5.765 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -9.461 -2.099 -6.785 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -13.005 1.121 -7.913 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -10.632 -2.272 -8.936 1.00 0.00 H new ATOM 0 HH TYR A 48 -12.190 -1.438 -10.266 1.00 0.00 H new ATOM 675 N LEU A 49 -8.477 1.233 -2.346 1.00 0.00 N ATOM 676 CA LEU A 49 -7.726 1.164 -1.097 1.00 0.00 C ATOM 677 C LEU A 49 -8.623 0.719 0.054 1.00 0.00 C ATOM 678 O LEU A 49 -9.751 1.191 0.191 1.00 0.00 O ATOM 679 CB LEU A 49 -7.104 2.524 -0.778 1.00 0.00 C ATOM 680 CG LEU A 49 -5.626 2.687 -1.138 1.00 0.00 C ATOM 681 CD1 LEU A 49 -5.474 3.515 -2.405 1.00 0.00 C ATOM 682 CD2 LEU A 49 -4.864 3.327 0.014 1.00 0.00 C ATOM 0 H LEU A 49 -9.398 1.664 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.932 0.428 -1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -7.672 3.293 -1.302 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -7.221 2.713 0.289 1.00 0.00 H new ATOM 0 HG LEU A 49 -5.205 1.698 -1.321 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.416 3.621 -2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -5.986 3.017 -3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.911 4.501 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.814 3.435 -0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -5.286 4.309 0.229 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.945 2.696 0.899 1.00 0.00 H new ATOM 694 N GLN A 50 -8.112 -0.190 0.878 1.00 0.00 N ATOM 695 CA GLN A 50 -8.867 -0.697 2.018 1.00 0.00 C ATOM 696 C GLN A 50 -8.041 -0.615 3.297 1.00 0.00 C ATOM 697 O GLN A 50 -7.009 -1.273 3.425 1.00 0.00 O ATOM 698 CB GLN A 50 -9.300 -2.142 1.768 1.00 0.00 C ATOM 699 CG GLN A 50 -10.792 -2.296 1.523 1.00 0.00 C ATOM 700 CD GLN A 50 -11.110 -2.723 0.103 1.00 0.00 C ATOM 701 OE1 GLN A 50 -10.773 -2.028 -0.856 1.00 0.00 O ATOM 702 NE2 GLN A 50 -11.763 -3.870 -0.038 1.00 0.00 N ATOM 0 H GLN A 50 -7.179 -0.590 0.778 1.00 0.00 H new ATOM 0 HA GLN A 50 -9.754 -0.076 2.140 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.757 -2.532 0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.016 -2.751 2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.196 -3.031 2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.290 -1.350 1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -12.022 -4.414 0.785 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.005 -4.208 -0.969 1.00 0.00 H new ATOM 711 N GLY A 51 -8.502 0.197 4.243 1.00 0.00 N ATOM 712 CA GLY A 51 -7.793 0.350 5.500 1.00 0.00 C ATOM 713 C GLY A 51 -6.527 1.171 5.356 1.00 0.00 C ATOM 714 O GLY A 51 -6.453 2.301 5.838 1.00 0.00 O ATOM 0 H GLY A 51 -9.354 0.752 4.161 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -8.450 0.826 6.228 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -7.541 -0.635 5.893 1.00 0.00 H new ATOM 718 N SER A 52 -5.527 0.600 4.691 1.00 0.00 N ATOM 719 CA SER A 52 -4.255 1.285 4.489 1.00 0.00 C ATOM 720 C SER A 52 -3.341 0.474 3.576 1.00 0.00 C ATOM 721 O SER A 52 -2.120 0.482 3.735 1.00 0.00 O ATOM 722 CB SER A 52 -3.565 1.530 5.832 1.00 0.00 C ATOM 723 OG SER A 52 -2.645 2.604 5.744 1.00 0.00 O ATOM 0 H SER A 52 -5.573 -0.334 4.283 1.00 0.00 H new ATOM 0 HA SER A 52 -4.458 2.244 4.012 1.00 0.00 H new ATOM 0 HB2 SER A 52 -4.313 1.749 6.594 1.00 0.00 H new ATOM 0 HB3 SER A 52 -3.044 0.626 6.147 1.00 0.00 H new ATOM 0 HG SER A 52 -1.995 2.421 5.034 1.00 0.00 H new ATOM 729 N SER A 53 -3.941 -0.226 2.619 1.00 0.00 N ATOM 730 CA SER A 53 -3.183 -1.047 1.681 1.00 0.00 C ATOM 731 C SER A 53 -3.540 -0.696 0.240 1.00 0.00 C ATOM 732 O SER A 53 -4.651 -0.247 -0.043 1.00 0.00 O ATOM 733 CB SER A 53 -3.450 -2.531 1.938 1.00 0.00 C ATOM 734 OG SER A 53 -3.459 -2.815 3.327 1.00 0.00 O ATOM 0 H SER A 53 -4.950 -0.241 2.472 1.00 0.00 H new ATOM 0 HA SER A 53 -2.123 -0.844 1.834 1.00 0.00 H new ATOM 0 HB2 SER A 53 -4.408 -2.813 1.500 1.00 0.00 H new ATOM 0 HB3 SER A 53 -2.685 -3.132 1.446 1.00 0.00 H new ATOM 0 HG SER A 53 -3.633 -3.769 3.465 1.00 0.00 H new ATOM 740 N ILE A 54 -2.591 -0.904 -0.666 1.00 0.00 N ATOM 741 CA ILE A 54 -2.805 -0.611 -2.077 1.00 0.00 C ATOM 742 C ILE A 54 -3.288 -1.848 -2.828 1.00 0.00 C ATOM 743 O ILE A 54 -2.543 -2.813 -2.999 1.00 0.00 O ATOM 744 CB ILE A 54 -1.520 -0.088 -2.745 1.00 0.00 C ATOM 745 CG1 ILE A 54 -0.991 1.137 -1.996 1.00 0.00 C ATOM 746 CG2 ILE A 54 -1.781 0.249 -4.206 1.00 0.00 C ATOM 747 CD1 ILE A 54 0.511 1.291 -2.074 1.00 0.00 C ATOM 0 H ILE A 54 -1.666 -1.275 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 54 -3.571 0.163 -2.126 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.763 -0.871 -2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -1.461 2.032 -2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -1.287 1.069 -0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -0.863 0.617 -4.664 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -2.115 -0.645 -4.732 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.552 1.017 -4.270 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.815 2.180 -1.521 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.990 0.413 -1.641 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.813 1.392 -3.117 1.00 0.00 H new ATOM 759 N TRP A 55 -4.538 -1.810 -3.276 1.00 0.00 N ATOM 760 CA TRP A 55 -5.120 -2.927 -4.010 1.00 0.00 C ATOM 761 C TRP A 55 -5.376 -2.548 -5.465 1.00 0.00 C ATOM 762 O TRP A 55 -6.221 -1.701 -5.756 1.00 0.00 O ATOM 763 CB TRP A 55 -6.425 -3.375 -3.349 1.00 0.00 C ATOM 764 CG TRP A 55 -6.250 -3.813 -1.927 1.00 0.00 C ATOM 765 CD1 TRP A 55 -6.422 -3.051 -0.807 1.00 0.00 C ATOM 766 CD2 TRP A 55 -5.867 -5.116 -1.473 1.00 0.00 C ATOM 767 NE1 TRP A 55 -6.170 -3.802 0.316 1.00 0.00 N ATOM 768 CE2 TRP A 55 -5.828 -5.072 -0.066 1.00 0.00 C ATOM 769 CE3 TRP A 55 -5.556 -6.316 -2.118 1.00 0.00 C ATOM 770 CZ2 TRP A 55 -5.489 -6.181 0.704 1.00 0.00 C ATOM 771 CZ3 TRP A 55 -5.219 -7.416 -1.353 1.00 0.00 C ATOM 772 CH2 TRP A 55 -5.188 -7.343 0.046 1.00 0.00 C ATOM 0 H TRP A 55 -5.167 -1.018 -3.144 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.409 -3.753 -3.989 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -7.142 -2.555 -3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.852 -4.196 -3.925 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -6.713 -2.011 -0.804 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -6.228 -3.468 1.278 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.579 -6.382 -3.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -5.464 -6.127 1.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.975 -8.348 -1.842 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.921 -8.221 0.616 1.00 0.00 H new ATOM 783 N HIS A 56 -4.643 -3.180 -6.375 1.00 0.00 N ATOM 784 CA HIS A 56 -4.792 -2.909 -7.800 1.00 0.00 C ATOM 785 C HIS A 56 -6.249 -3.050 -8.230 1.00 0.00 C ATOM 786 O HIS A 56 -7.072 -3.645 -7.535 1.00 0.00 O ATOM 787 CB HIS A 56 -3.913 -3.856 -8.617 1.00 0.00 C ATOM 788 CG HIS A 56 -2.548 -3.310 -8.902 1.00 0.00 C ATOM 789 ND1 HIS A 56 -1.387 -3.991 -8.602 1.00 0.00 N ATOM 790 CD2 HIS A 56 -2.162 -2.142 -9.466 1.00 0.00 C ATOM 791 CE1 HIS A 56 -0.346 -3.264 -8.967 1.00 0.00 C ATOM 792 NE2 HIS A 56 -0.789 -2.137 -9.495 1.00 0.00 N ATOM 0 H HIS A 56 -3.939 -3.884 -6.151 1.00 0.00 H new ATOM 0 HA HIS A 56 -4.474 -1.883 -7.984 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -3.813 -4.799 -8.080 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -4.411 -4.077 -9.561 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.339 -4.912 -8.166 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -2.813 -1.359 -9.826 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.691 -3.544 -8.853 1.00 0.00 H new ATOM 800 N PRO A 57 -6.577 -2.490 -9.404 1.00 0.00 N ATOM 801 CA PRO A 57 -7.935 -2.541 -9.953 1.00 0.00 C ATOM 802 C PRO A 57 -8.328 -3.944 -10.401 1.00 0.00 C ATOM 803 O PRO A 57 -9.495 -4.326 -10.326 1.00 0.00 O ATOM 804 CB PRO A 57 -7.867 -1.595 -11.155 1.00 0.00 C ATOM 805 CG PRO A 57 -6.433 -1.596 -11.557 1.00 0.00 C ATOM 806 CD PRO A 57 -5.647 -1.766 -10.287 1.00 0.00 C ATOM 0 HA PRO A 57 -8.684 -2.260 -9.213 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -8.506 -1.941 -11.967 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -8.203 -0.593 -10.889 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -6.224 -2.406 -12.256 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -6.168 -0.665 -12.059 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -4.730 -2.331 -10.455 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -5.356 -0.805 -9.863 1.00 0.00 H new ATOM 814 N ALA A 58 -7.345 -4.708 -10.868 1.00 0.00 N ATOM 815 CA ALA A 58 -7.588 -6.070 -11.326 1.00 0.00 C ATOM 816 C ALA A 58 -7.365 -7.076 -10.201 1.00 0.00 C ATOM 817 O ALA A 58 -8.107 -8.049 -10.068 1.00 0.00 O ATOM 818 CB ALA A 58 -6.693 -6.396 -12.512 1.00 0.00 C ATOM 0 H ALA A 58 -6.373 -4.406 -10.939 1.00 0.00 H new ATOM 0 HA ALA A 58 -8.629 -6.140 -11.640 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -6.885 -7.416 -12.843 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -6.903 -5.704 -13.327 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -5.648 -6.302 -12.216 1.00 0.00 H new ATOM 824 N CYS A 59 -6.338 -6.834 -9.393 1.00 0.00 N ATOM 825 CA CYS A 59 -6.015 -7.718 -8.280 1.00 0.00 C ATOM 826 C CYS A 59 -7.173 -7.789 -7.288 1.00 0.00 C ATOM 827 O CYS A 59 -7.747 -8.854 -7.064 1.00 0.00 O ATOM 828 CB CYS A 59 -4.749 -7.237 -7.569 1.00 0.00 C ATOM 829 SG CYS A 59 -3.255 -7.264 -8.611 1.00 0.00 S ATOM 0 H CYS A 59 -5.715 -6.032 -9.489 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.841 -8.717 -8.681 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.911 -6.220 -7.210 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.578 -7.861 -6.692 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.268 -6.713 -7.969 1.00 0.00 H new ATOM 834 N ARG A 60 -7.510 -6.647 -6.698 1.00 0.00 N ATOM 835 CA ARG A 60 -8.598 -6.579 -5.730 1.00 0.00 C ATOM 836 C ARG A 60 -9.752 -7.487 -6.144 1.00 0.00 C ATOM 837 O ARG A 60 -10.160 -8.370 -5.390 1.00 0.00 O ATOM 838 CB ARG A 60 -9.095 -5.138 -5.590 1.00 0.00 C ATOM 839 CG ARG A 60 -9.606 -4.803 -4.198 1.00 0.00 C ATOM 840 CD ARG A 60 -11.084 -5.131 -4.054 1.00 0.00 C ATOM 841 NE ARG A 60 -11.774 -4.177 -3.190 1.00 0.00 N ATOM 842 CZ ARG A 60 -13.095 -4.122 -3.064 1.00 0.00 C ATOM 843 NH1 ARG A 60 -13.865 -4.962 -3.742 1.00 0.00 N ATOM 844 NH2 ARG A 60 -13.649 -3.225 -2.257 1.00 0.00 N ATOM 0 H ARG A 60 -7.045 -5.756 -6.873 1.00 0.00 H new ATOM 0 HA ARG A 60 -8.216 -6.921 -4.768 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -8.283 -4.456 -5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -9.893 -4.966 -6.312 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -9.034 -5.360 -3.455 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -9.446 -3.744 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -11.552 -5.134 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -11.194 -6.136 -3.646 1.00 0.00 H new ATOM 0 HE ARG A 60 -11.211 -3.517 -2.654 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -13.443 -5.653 -4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -14.879 -4.917 -3.643 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -13.060 -2.578 -1.733 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -14.664 -3.183 -2.161 1.00 0.00 H new ATOM 858 N GLN A 61 -10.272 -7.264 -7.347 1.00 0.00 N ATOM 859 CA GLN A 61 -11.379 -8.063 -7.859 1.00 0.00 C ATOM 860 C GLN A 61 -11.239 -9.522 -7.439 1.00 0.00 C ATOM 861 O GLN A 61 -12.195 -10.137 -6.967 1.00 0.00 O ATOM 862 CB GLN A 61 -11.444 -7.964 -9.384 1.00 0.00 C ATOM 863 CG GLN A 61 -11.665 -6.548 -9.893 1.00 0.00 C ATOM 864 CD GLN A 61 -13.092 -6.306 -10.344 1.00 0.00 C ATOM 865 OE1 GLN A 61 -13.419 -6.464 -11.520 1.00 0.00 O ATOM 866 NE2 GLN A 61 -13.951 -5.921 -9.407 1.00 0.00 N ATOM 0 H GLN A 61 -9.945 -6.538 -7.984 1.00 0.00 H new ATOM 0 HA GLN A 61 -12.303 -7.670 -7.436 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -10.516 -8.352 -9.805 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -12.250 -8.602 -9.747 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -11.412 -5.839 -9.105 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -10.987 -6.355 -10.725 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.636 -5.803 -8.444 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -14.926 -5.744 -9.650 1.00 0.00 H new ATOM 875 N ALA A 62 -10.041 -10.070 -7.613 1.00 0.00 N ATOM 876 CA ALA A 62 -9.775 -11.457 -7.250 1.00 0.00 C ATOM 877 C ALA A 62 -9.803 -11.643 -5.737 1.00 0.00 C ATOM 878 O ALA A 62 -10.433 -12.570 -5.228 1.00 0.00 O ATOM 879 CB ALA A 62 -8.434 -11.902 -7.813 1.00 0.00 C ATOM 0 H ALA A 62 -9.239 -9.575 -8.003 1.00 0.00 H new ATOM 0 HA ALA A 62 -10.561 -12.077 -7.681 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -8.249 -12.939 -7.534 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.449 -11.815 -8.899 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.642 -11.271 -7.409 1.00 0.00 H new ATOM 885 N ALA A 63 -9.117 -10.756 -5.023 1.00 0.00 N ATOM 886 CA ALA A 63 -9.065 -10.823 -3.568 1.00 0.00 C ATOM 887 C ALA A 63 -10.448 -11.082 -2.980 1.00 0.00 C ATOM 888 O ALA A 63 -10.607 -11.911 -2.084 1.00 0.00 O ATOM 889 CB ALA A 63 -8.481 -9.537 -3.002 1.00 0.00 C ATOM 0 H ALA A 63 -8.590 -9.983 -5.429 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.420 -11.656 -3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -8.448 -9.600 -1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -7.472 -9.395 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -9.105 -8.693 -3.297 1.00 0.00 H new ATOM 895 N ARG A 64 -11.446 -10.368 -3.491 1.00 0.00 N ATOM 896 CA ARG A 64 -12.816 -10.520 -3.015 1.00 0.00 C ATOM 897 C ARG A 64 -13.098 -11.967 -2.623 1.00 0.00 C ATOM 898 O ARG A 64 -13.608 -12.240 -1.536 1.00 0.00 O ATOM 899 CB ARG A 64 -13.805 -10.070 -4.091 1.00 0.00 C ATOM 900 CG ARG A 64 -13.972 -8.561 -4.172 1.00 0.00 C ATOM 901 CD ARG A 64 -15.425 -8.172 -4.397 1.00 0.00 C ATOM 902 NE ARG A 64 -15.551 -7.005 -5.265 1.00 0.00 N ATOM 903 CZ ARG A 64 -16.646 -6.723 -5.963 1.00 0.00 C ATOM 904 NH1 ARG A 64 -17.703 -7.520 -5.894 1.00 0.00 N ATOM 905 NH2 ARG A 64 -16.684 -5.641 -6.731 1.00 0.00 N ATOM 0 H ARG A 64 -11.332 -9.679 -4.234 1.00 0.00 H new ATOM 0 HA ARG A 64 -12.939 -9.892 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -13.470 -10.442 -5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -14.776 -10.524 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -13.610 -8.104 -3.251 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -13.359 -8.169 -4.984 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -15.961 -9.012 -4.839 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -15.897 -7.962 -3.437 1.00 0.00 H new ATOM 0 HE ARG A 64 -14.755 -6.372 -5.340 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -17.677 -8.352 -5.304 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -18.542 -7.301 -6.431 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -15.872 -5.026 -6.786 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -17.525 -5.425 -7.267 1.00 0.00 H new