USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 343 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 Single : A 6 THR OG1 : rot -21:sc= 0.388 USER MOD Single : A 10 HIS : no HD1:sc= -0.359 K(o=-0.36,f=-1.2) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -2.2 X(o=-2.2,f=-2.4!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0.016) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -67:sc= 0.328 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.776 -0.158 -7.367 1.00 0.00 N ATOM 2 CA THR A 6 -10.570 1.312 -7.289 1.00 0.00 C ATOM 3 C THR A 6 -9.336 1.652 -6.460 1.00 0.00 C ATOM 4 O THR A 6 -9.353 2.586 -5.657 1.00 0.00 O ATOM 5 CB THR A 6 -11.816 1.946 -6.668 1.00 0.00 C ATOM 6 OG1 THR A 6 -12.266 1.187 -5.561 1.00 0.00 O ATOM 7 CG2 THR A 6 -12.970 2.072 -7.640 1.00 0.00 C ATOM 0 HA THR A 6 -10.409 1.705 -8.293 1.00 0.00 H new ATOM 0 HB THR A 6 -11.510 2.946 -6.361 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.920 0.273 -5.629 1.00 0.00 H new ATOM 0 HG21 THR A 6 -13.822 2.529 -7.136 1.00 0.00 H new ATOM 0 HG22 THR A 6 -12.670 2.695 -8.483 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.250 1.083 -8.002 1.00 0.00 H new ATOM 15 N CYS A 7 -8.265 0.888 -6.661 1.00 0.00 N ATOM 16 CA CYS A 7 -7.018 1.105 -5.935 1.00 0.00 C ATOM 17 C CYS A 7 -7.212 0.903 -4.439 1.00 0.00 C ATOM 18 O CYS A 7 -8.136 1.449 -3.836 1.00 0.00 O ATOM 19 CB CYS A 7 -6.475 2.510 -6.209 1.00 0.00 C ATOM 20 SG CYS A 7 -5.660 2.688 -7.829 1.00 0.00 S ATOM 0 H CYS A 7 -8.237 0.112 -7.322 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.294 0.371 -6.289 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.296 3.224 -6.147 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.764 2.773 -5.426 1.00 0.00 H new ATOM 25 N ILE A 8 -6.334 0.103 -3.854 1.00 0.00 N ATOM 26 CA ILE A 8 -6.388 -0.201 -2.440 1.00 0.00 C ATOM 27 C ILE A 8 -5.789 0.930 -1.605 1.00 0.00 C ATOM 28 O ILE A 8 -5.183 1.858 -2.139 1.00 0.00 O ATOM 29 CB ILE A 8 -5.645 -1.529 -2.163 1.00 0.00 C ATOM 30 CG1 ILE A 8 -6.567 -2.506 -1.440 1.00 0.00 C ATOM 31 CG2 ILE A 8 -4.360 -1.306 -1.377 1.00 0.00 C ATOM 32 CD1 ILE A 8 -6.827 -3.773 -2.223 1.00 0.00 C ATOM 0 H ILE A 8 -5.566 -0.351 -4.349 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.434 -0.306 -2.151 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.360 -1.960 -3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.127 -2.766 -0.477 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.517 -2.013 -1.233 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.869 -2.263 -1.204 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.695 -0.654 -1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.595 -0.840 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.490 -4.424 -1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.295 -3.523 -3.175 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.884 -4.287 -2.407 1.00 0.00 H new ATOM 44 N GLY A 9 -5.963 0.838 -0.290 1.00 0.00 N ATOM 45 CA GLY A 9 -5.434 1.852 0.602 1.00 0.00 C ATOM 46 C GLY A 9 -4.219 1.367 1.370 1.00 0.00 C ATOM 47 O GLY A 9 -3.252 2.108 1.545 1.00 0.00 O ATOM 0 H GLY A 9 -6.462 0.078 0.173 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.166 2.737 0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.209 2.153 1.306 1.00 0.00 H new ATOM 51 N HIS A 10 -4.270 0.118 1.827 1.00 0.00 N ATOM 52 CA HIS A 10 -3.166 -0.468 2.580 1.00 0.00 C ATOM 53 C HIS A 10 -3.472 -1.914 2.963 1.00 0.00 C ATOM 54 O HIS A 10 -4.617 -2.260 3.254 1.00 0.00 O ATOM 55 CB HIS A 10 -2.885 0.354 3.841 1.00 0.00 C ATOM 56 CG HIS A 10 -4.010 0.340 4.828 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.318 0.609 4.484 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.019 0.085 6.158 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.082 0.520 5.558 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.319 0.203 6.587 1.00 0.00 N ATOM 0 H HIS A 10 -5.064 -0.507 1.689 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.282 -0.458 1.942 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.986 -0.030 4.322 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.677 1.385 3.554 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.163 -0.165 6.768 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.150 0.680 5.589 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.642 0.068 7.545 1.00 0.00 H new ATOM 69 N TYR A 11 -2.439 -2.753 2.963 1.00 0.00 N ATOM 70 CA TYR A 11 -2.595 -4.161 3.315 1.00 0.00 C ATOM 71 C TYR A 11 -3.521 -4.875 2.336 1.00 0.00 C ATOM 72 O TYR A 11 -4.666 -5.185 2.662 1.00 0.00 O ATOM 73 CB TYR A 11 -3.135 -4.298 4.740 1.00 0.00 C ATOM 74 CG TYR A 11 -2.158 -3.855 5.804 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.784 -2.523 5.920 1.00 0.00 C ATOM 76 CD2 TYR A 11 -1.608 -4.770 6.695 1.00 0.00 C ATOM 77 CE1 TYR A 11 -0.891 -2.112 6.892 1.00 0.00 C ATOM 78 CE2 TYR A 11 -0.715 -4.368 7.670 1.00 0.00 C ATOM 79 CZ TYR A 11 -0.360 -3.039 7.764 1.00 0.00 C ATOM 80 OH TYR A 11 0.529 -2.634 8.734 1.00 0.00 O ATOM 0 H TYR A 11 -1.485 -2.482 2.723 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.612 -4.630 3.259 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.049 -3.711 4.831 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.406 -5.339 4.918 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.198 -1.795 5.239 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.883 -5.812 6.624 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.611 -1.072 6.968 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.297 -5.091 8.355 1.00 0.00 H new ATOM 0 HH TYR A 11 0.808 -3.408 9.266 1.00 0.00 H new ATOM 90 N GLN A 12 -3.015 -5.139 1.136 1.00 0.00 N ATOM 91 CA GLN A 12 -3.795 -5.824 0.112 1.00 0.00 C ATOM 92 C GLN A 12 -3.449 -7.308 0.073 1.00 0.00 C ATOM 93 O GLN A 12 -2.277 -7.681 0.062 1.00 0.00 O ATOM 94 CB GLN A 12 -3.548 -5.194 -1.260 1.00 0.00 C ATOM 95 CG GLN A 12 -4.342 -5.845 -2.380 1.00 0.00 C ATOM 96 CD GLN A 12 -3.498 -6.768 -3.236 1.00 0.00 C ATOM 97 OE1 GLN A 12 -2.369 -6.437 -3.598 1.00 0.00 O ATOM 98 NE2 GLN A 12 -4.043 -7.932 -3.565 1.00 0.00 N ATOM 0 H GLN A 12 -2.069 -4.889 0.849 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.850 -5.719 0.364 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.801 -4.135 -1.215 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.485 -5.258 -1.494 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.170 -6.410 -1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.777 -5.069 -3.010 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.982 -8.165 -3.242 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.523 -8.594 -4.140 1.00 0.00 H new ATOM 107 N LYS A 13 -4.476 -8.150 0.056 1.00 0.00 N ATOM 108 CA LYS A 13 -4.278 -9.594 0.023 1.00 0.00 C ATOM 109 C LYS A 13 -3.959 -10.070 -1.390 1.00 0.00 C ATOM 110 O LYS A 13 -4.818 -10.055 -2.271 1.00 0.00 O ATOM 111 CB LYS A 13 -5.525 -10.312 0.544 1.00 0.00 C ATOM 112 CG LYS A 13 -5.227 -11.650 1.200 1.00 0.00 C ATOM 113 CD LYS A 13 -6.453 -12.549 1.217 1.00 0.00 C ATOM 114 CE LYS A 13 -7.121 -12.560 2.583 1.00 0.00 C ATOM 115 NZ LYS A 13 -6.830 -13.814 3.332 1.00 0.00 N ATOM 0 H LYS A 13 -5.453 -7.858 0.065 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.431 -9.833 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.030 -9.668 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.216 -10.469 -0.284 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.418 -12.147 0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.880 -11.487 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.165 -12.208 0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.164 -13.564 0.945 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.778 -11.703 3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.199 -12.451 2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.303 -13.783 4.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.180 -14.630 2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.803 -13.905 3.471 1.00 0.00 H new ATOM 129 N CYS A 14 -2.716 -10.496 -1.598 1.00 0.00 N ATOM 130 CA CYS A 14 -2.282 -10.981 -2.904 1.00 0.00 C ATOM 131 C CYS A 14 -1.749 -12.407 -2.808 1.00 0.00 C ATOM 132 O CYS A 14 -0.974 -12.849 -3.657 1.00 0.00 O ATOM 133 CB CYS A 14 -1.205 -10.061 -3.481 1.00 0.00 C ATOM 134 SG CYS A 14 0.129 -9.649 -2.309 1.00 0.00 S ATOM 0 H CYS A 14 -1.992 -10.515 -0.879 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.146 -10.980 -3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.768 -10.537 -4.359 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.675 -9.137 -3.819 1.00 0.00 H new ATOM 139 N VAL A 15 -2.171 -13.127 -1.771 1.00 0.00 N ATOM 140 CA VAL A 15 -1.735 -14.503 -1.569 1.00 0.00 C ATOM 141 C VAL A 15 -2.796 -15.489 -2.048 1.00 0.00 C ATOM 142 O VAL A 15 -2.478 -16.589 -2.502 1.00 0.00 O ATOM 143 CB VAL A 15 -1.417 -14.782 -0.086 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.659 -14.600 0.776 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.841 -16.179 0.085 1.00 0.00 C ATOM 0 H VAL A 15 -2.814 -12.779 -1.059 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.826 -14.638 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.668 -14.062 0.244 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.411 -14.802 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.021 -13.576 0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.435 -15.291 0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.623 -16.356 1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.564 -16.916 -0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.078 -16.267 -0.495 1.00 0.00 H new ATOM 155 N ASN A 16 -4.059 -15.088 -1.943 1.00 0.00 N ATOM 156 CA ASN A 16 -5.168 -15.934 -2.365 1.00 0.00 C ATOM 157 C ASN A 16 -6.270 -15.101 -3.010 1.00 0.00 C ATOM 158 O ASN A 16 -7.451 -15.443 -2.928 1.00 0.00 O ATOM 159 CB ASN A 16 -5.730 -16.707 -1.170 1.00 0.00 C ATOM 160 CG ASN A 16 -6.225 -18.087 -1.556 1.00 0.00 C ATOM 161 OD1 ASN A 16 -7.390 -18.264 -1.913 1.00 0.00 O ATOM 162 ND2 ASN A 16 -5.340 -19.074 -1.486 1.00 0.00 N ATOM 0 H ASN A 16 -4.339 -14.181 -1.569 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.793 -16.643 -3.103 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.958 -16.801 -0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.549 -16.141 -0.727 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.615 -20.024 -1.733 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.385 -18.882 -1.185 1.00 0.00 H new ATOM 169 N ALA A 17 -5.878 -14.006 -3.654 1.00 0.00 N ATOM 170 CA ALA A 17 -6.832 -13.124 -4.314 1.00 0.00 C ATOM 171 C ALA A 17 -6.128 -12.205 -5.307 1.00 0.00 C ATOM 172 O ALA A 17 -4.930 -12.340 -5.552 1.00 0.00 O ATOM 173 CB ALA A 17 -7.596 -12.307 -3.282 1.00 0.00 C ATOM 0 H ALA A 17 -4.905 -13.709 -3.732 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.541 -13.740 -4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.305 -11.652 -3.789 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.135 -12.978 -2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.895 -11.705 -2.704 1.00 0.00 H new ATOM 179 N ASP A 18 -6.882 -11.270 -5.878 1.00 0.00 N ATOM 180 CA ASP A 18 -6.329 -10.330 -6.845 1.00 0.00 C ATOM 181 C ASP A 18 -6.882 -8.927 -6.618 1.00 0.00 C ATOM 182 O ASP A 18 -8.095 -8.732 -6.538 1.00 0.00 O ATOM 183 CB ASP A 18 -6.640 -10.790 -8.270 1.00 0.00 C ATOM 184 CG ASP A 18 -5.505 -11.588 -8.880 1.00 0.00 C ATOM 185 OD1 ASP A 18 -5.052 -12.561 -8.241 1.00 0.00 O ATOM 186 OD2 ASP A 18 -5.068 -11.241 -9.998 1.00 0.00 O ATOM 0 H ASP A 18 -7.876 -11.144 -5.687 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.248 -10.301 -6.708 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -7.545 -11.397 -8.263 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.845 -9.920 -8.893 1.00 0.00 H new ATOM 191 N LYS A 19 -5.985 -7.952 -6.517 1.00 0.00 N ATOM 192 CA LYS A 19 -6.381 -6.566 -6.301 1.00 0.00 C ATOM 193 C LYS A 19 -5.232 -5.615 -6.633 1.00 0.00 C ATOM 194 O LYS A 19 -4.073 -5.906 -6.341 1.00 0.00 O ATOM 195 CB LYS A 19 -6.827 -6.359 -4.852 1.00 0.00 C ATOM 196 CG LYS A 19 -8.325 -6.524 -4.647 1.00 0.00 C ATOM 197 CD LYS A 19 -8.638 -7.629 -3.650 1.00 0.00 C ATOM 198 CE LYS A 19 -10.004 -7.436 -3.014 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.048 -8.264 -3.678 1.00 0.00 N ATOM 0 H LYS A 19 -4.977 -8.097 -6.581 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.217 -6.345 -6.965 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.301 -7.069 -4.214 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.532 -5.361 -4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.750 -5.584 -4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.800 -6.750 -5.602 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.603 -8.595 -4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.873 -7.647 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.952 -7.696 -1.957 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.285 -6.384 -3.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.965 -8.104 -3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.116 -7.998 -4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.793 -9.270 -3.603 1.00 0.00 H new ATOM 213 N PRO A 20 -5.539 -4.460 -7.254 1.00 0.00 N ATOM 214 CA PRO A 20 -4.522 -3.472 -7.622 1.00 0.00 C ATOM 215 C PRO A 20 -4.028 -2.672 -6.423 1.00 0.00 C ATOM 216 O PRO A 20 -4.784 -1.910 -5.817 1.00 0.00 O ATOM 217 CB PRO A 20 -5.261 -2.564 -8.604 1.00 0.00 C ATOM 218 CG PRO A 20 -6.688 -2.638 -8.181 1.00 0.00 C ATOM 219 CD PRO A 20 -6.895 -4.029 -7.643 1.00 0.00 C ATOM 0 HA PRO A 20 -3.628 -3.938 -8.036 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.886 -1.542 -8.558 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.134 -2.904 -9.632 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.908 -1.889 -7.420 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.354 -2.443 -9.022 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.575 -4.032 -6.792 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.324 -4.690 -8.396 1.00 0.00 H new ATOM 227 N CYS A 21 -2.755 -2.847 -6.084 1.00 0.00 N ATOM 228 CA CYS A 21 -2.160 -2.139 -4.956 1.00 0.00 C ATOM 229 C CYS A 21 -1.496 -0.846 -5.417 1.00 0.00 C ATOM 230 O CYS A 21 -0.285 -0.800 -5.632 1.00 0.00 O ATOM 231 CB CYS A 21 -1.136 -3.028 -4.250 1.00 0.00 C ATOM 232 SG CYS A 21 -0.510 -2.339 -2.684 1.00 0.00 S ATOM 0 H CYS A 21 -2.116 -3.473 -6.574 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.956 -1.889 -4.255 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.589 -4.000 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.295 -3.199 -4.922 1.00 0.00 H new ATOM 237 N CYS A 22 -2.297 0.204 -5.565 1.00 0.00 N ATOM 238 CA CYS A 22 -1.789 1.499 -6.000 1.00 0.00 C ATOM 239 C CYS A 22 -1.102 2.228 -4.848 1.00 0.00 C ATOM 240 O CYS A 22 -0.925 1.669 -3.766 1.00 0.00 O ATOM 241 CB CYS A 22 -2.926 2.358 -6.557 1.00 0.00 C ATOM 242 SG CYS A 22 -4.040 1.472 -7.693 1.00 0.00 S ATOM 0 H CYS A 22 -3.302 0.183 -5.390 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.055 1.327 -6.788 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.511 2.751 -5.725 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.498 3.214 -7.079 1.00 0.00 H new ATOM 247 N SER A 23 -0.719 3.477 -5.090 1.00 0.00 N ATOM 248 CA SER A 23 -0.052 4.282 -4.073 1.00 0.00 C ATOM 249 C SER A 23 -1.018 5.292 -3.460 1.00 0.00 C ATOM 250 O SER A 23 -2.118 5.502 -3.972 1.00 0.00 O ATOM 251 CB SER A 23 1.152 5.008 -4.676 1.00 0.00 C ATOM 252 OG SER A 23 2.245 5.018 -3.775 1.00 0.00 O ATOM 0 H SER A 23 -0.859 3.954 -5.981 1.00 0.00 H new ATOM 0 HA SER A 23 0.295 3.614 -3.285 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.447 4.520 -5.605 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.875 6.032 -4.928 1.00 0.00 H new ATOM 0 HG SER A 23 2.022 5.571 -2.997 1.00 0.00 H new ATOM 258 N LYS A 24 -0.599 5.914 -2.364 1.00 0.00 N ATOM 259 CA LYS A 24 -1.427 6.903 -1.683 1.00 0.00 C ATOM 260 C LYS A 24 -0.604 8.123 -1.285 1.00 0.00 C ATOM 261 O LYS A 24 0.443 7.997 -0.649 1.00 0.00 O ATOM 262 CB LYS A 24 -2.079 6.285 -0.443 1.00 0.00 C ATOM 263 CG LYS A 24 -2.966 5.092 -0.753 1.00 0.00 C ATOM 264 CD LYS A 24 -4.419 5.507 -0.923 1.00 0.00 C ATOM 265 CE LYS A 24 -5.222 5.262 0.344 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.414 6.512 1.130 1.00 0.00 N ATOM 0 H LYS A 24 0.309 5.751 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.206 7.225 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.298 5.976 0.252 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.672 7.047 0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.617 4.605 -1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.887 4.360 0.051 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.468 6.563 -1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.863 4.951 -1.749 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.194 4.845 0.083 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.712 4.521 0.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.966 6.302 1.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.487 6.897 1.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.923 7.211 0.552 1.00 0.00 H new ATOM 280 N THR A 25 -1.083 9.303 -1.662 1.00 0.00 N ATOM 281 CA THR A 25 -0.392 10.548 -1.345 1.00 0.00 C ATOM 282 C THR A 25 -1.174 11.354 -0.312 1.00 0.00 C ATOM 283 O THR A 25 -2.358 11.638 -0.498 1.00 0.00 O ATOM 284 CB THR A 25 -0.188 11.380 -2.611 1.00 0.00 C ATOM 285 OG1 THR A 25 0.220 12.697 -2.285 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.432 11.482 -3.467 1.00 0.00 C ATOM 0 H THR A 25 -1.948 9.424 -2.188 1.00 0.00 H new ATOM 0 HA THR A 25 0.582 10.298 -0.924 1.00 0.00 H new ATOM 0 HB THR A 25 0.582 10.858 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.347 13.213 -3.108 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.218 12.086 -4.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.743 10.484 -3.777 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.232 11.950 -2.893 1.00 0.00 H new ATOM 294 N VAL A 26 -0.504 11.721 0.775 1.00 0.00 N ATOM 295 CA VAL A 26 -1.135 12.495 1.836 1.00 0.00 C ATOM 296 C VAL A 26 -0.589 13.919 1.879 1.00 0.00 C ATOM 297 O VAL A 26 0.557 14.165 1.504 1.00 0.00 O ATOM 298 CB VAL A 26 -0.925 11.836 3.213 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.745 10.560 3.325 1.00 0.00 C ATOM 300 CG2 VAL A 26 0.550 11.554 3.450 1.00 0.00 C ATOM 0 H VAL A 26 0.476 11.495 0.944 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.202 12.524 1.613 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.267 12.528 3.983 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.584 10.109 4.304 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.802 10.795 3.203 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.437 9.860 2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 26 0.679 11.089 4.427 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.921 10.882 2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.109 12.489 3.417 1.00 0.00 H new ATOM 310 N ARG A 27 -1.417 14.851 2.337 1.00 0.00 N ATOM 311 CA ARG A 27 -1.017 16.251 2.428 1.00 0.00 C ATOM 312 C ARG A 27 -1.658 16.921 3.640 1.00 0.00 C ATOM 313 O ARG A 27 -2.826 16.684 3.947 1.00 0.00 O ATOM 314 CB ARG A 27 -1.402 16.998 1.149 1.00 0.00 C ATOM 315 CG ARG A 27 -0.205 17.447 0.323 1.00 0.00 C ATOM 316 CD ARG A 27 -0.344 18.892 -0.130 1.00 0.00 C ATOM 317 NE ARG A 27 -0.655 18.991 -1.554 1.00 0.00 N ATOM 318 CZ ARG A 27 0.222 18.740 -2.523 1.00 0.00 C ATOM 319 NH1 ARG A 27 1.463 18.374 -2.227 1.00 0.00 N ATOM 320 NH2 ARG A 27 -0.142 18.855 -3.793 1.00 0.00 N ATOM 0 H ARG A 27 -2.369 14.663 2.651 1.00 0.00 H new ATOM 0 HA ARG A 27 0.066 16.288 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.034 16.353 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.999 17.871 1.413 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.706 17.336 0.912 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.101 16.801 -0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.130 19.379 0.448 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.582 19.428 0.077 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.599 19.269 -1.821 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.749 18.284 -1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 27 2.130 18.183 -2.974 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.094 19.136 -4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.530 18.663 -4.536 1.00 0.00 H new ATOM 334 N TYR A 28 -0.886 17.760 4.324 1.00 0.00 N ATOM 335 CA TYR A 28 -1.380 18.465 5.501 1.00 0.00 C ATOM 336 C TYR A 28 -0.440 19.603 5.888 1.00 0.00 C ATOM 337 O TYR A 28 -0.860 20.754 6.007 1.00 0.00 O ATOM 338 CB TYR A 28 -1.535 17.495 6.675 1.00 0.00 C ATOM 339 CG TYR A 28 -2.720 17.802 7.561 1.00 0.00 C ATOM 340 CD1 TYR A 28 -2.595 18.655 8.652 1.00 0.00 C ATOM 341 CD2 TYR A 28 -3.965 17.238 7.309 1.00 0.00 C ATOM 342 CE1 TYR A 28 -3.676 18.937 9.465 1.00 0.00 C ATOM 343 CE2 TYR A 28 -5.051 17.516 8.118 1.00 0.00 C ATOM 344 CZ TYR A 28 -4.901 18.365 9.194 1.00 0.00 C ATOM 345 OH TYR A 28 -5.980 18.644 10.001 1.00 0.00 O ATOM 0 H TYR A 28 0.083 17.968 4.083 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.354 18.889 5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.635 16.481 6.287 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.626 17.518 7.277 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.637 19.105 8.867 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -4.086 16.572 6.468 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.562 19.602 10.308 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -6.012 17.070 7.908 1.00 0.00 H new ATOM 0 HH TYR A 28 -6.768 18.162 9.672 1.00 0.00 H new ATOM 355 N GLY A 29 0.832 19.273 6.082 1.00 0.00 N ATOM 356 CA GLY A 29 1.810 20.278 6.454 1.00 0.00 C ATOM 357 C GLY A 29 2.464 20.925 5.248 1.00 0.00 C ATOM 358 O GLY A 29 1.919 20.888 4.144 1.00 0.00 O ATOM 0 H GLY A 29 1.203 18.328 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.326 21.046 7.057 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.578 19.820 7.078 1.00 0.00 H new ATOM 362 N ASP A 30 3.634 21.521 5.459 1.00 0.00 N ATOM 363 CA ASP A 30 4.362 22.178 4.380 1.00 0.00 C ATOM 364 C ASP A 30 4.829 21.165 3.341 1.00 0.00 C ATOM 365 O ASP A 30 4.532 21.295 2.154 1.00 0.00 O ATOM 366 CB ASP A 30 5.562 22.944 4.939 1.00 0.00 C ATOM 367 CG ASP A 30 5.844 24.220 4.169 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.074 24.137 2.944 1.00 0.00 O ATOM 369 OD2 ASP A 30 5.834 25.303 4.792 1.00 0.00 O ATOM 0 H ASP A 30 4.097 21.562 6.367 1.00 0.00 H new ATOM 0 HA ASP A 30 3.685 22.881 3.895 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.378 23.188 5.985 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.444 22.304 4.911 1.00 0.00 H new ATOM 374 N SER A 31 5.563 20.154 3.795 1.00 0.00 N ATOM 375 CA SER A 31 6.072 19.117 2.905 1.00 0.00 C ATOM 376 C SER A 31 5.555 17.744 3.319 1.00 0.00 C ATOM 377 O SER A 31 5.490 17.425 4.506 1.00 0.00 O ATOM 378 CB SER A 31 7.602 19.119 2.907 1.00 0.00 C ATOM 379 OG SER A 31 8.115 18.372 1.818 1.00 0.00 O ATOM 0 H SER A 31 5.819 20.031 4.775 1.00 0.00 H new ATOM 0 HA SER A 31 5.716 19.332 1.897 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.967 20.145 2.853 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.968 18.700 3.844 1.00 0.00 H new ATOM 0 HG SER A 31 9.095 18.390 1.841 1.00 0.00 H new ATOM 385 N LYS A 32 5.186 16.934 2.332 1.00 0.00 N ATOM 386 CA LYS A 32 4.674 15.594 2.593 1.00 0.00 C ATOM 387 C LYS A 32 5.013 14.648 1.445 1.00 0.00 C ATOM 388 O LYS A 32 4.668 14.907 0.292 1.00 0.00 O ATOM 389 CB LYS A 32 3.160 15.637 2.804 1.00 0.00 C ATOM 390 CG LYS A 32 2.670 14.697 3.894 1.00 0.00 C ATOM 391 CD LYS A 32 3.354 14.980 5.223 1.00 0.00 C ATOM 392 CE LYS A 32 2.354 15.025 6.368 1.00 0.00 C ATOM 393 NZ LYS A 32 2.898 14.405 7.607 1.00 0.00 N ATOM 0 H LYS A 32 5.232 17.183 1.344 1.00 0.00 H new ATOM 0 HA LYS A 32 5.150 15.220 3.500 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.865 16.656 3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.664 15.384 1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.591 14.803 4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 32 2.860 13.665 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.100 14.210 5.420 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.885 15.930 5.165 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.081 16.061 6.570 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.442 14.506 6.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.185 14.456 8.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.135 13.409 7.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.754 14.915 7.903 1.00 0.00 H new ATOM 407 N ASN A 33 5.689 13.552 1.769 1.00 0.00 N ATOM 408 CA ASN A 33 6.074 12.568 0.764 1.00 0.00 C ATOM 409 C ASN A 33 4.937 11.584 0.503 1.00 0.00 C ATOM 410 O ASN A 33 4.019 11.452 1.313 1.00 0.00 O ATOM 411 CB ASN A 33 7.326 11.811 1.216 1.00 0.00 C ATOM 412 CG ASN A 33 8.585 12.328 0.547 1.00 0.00 C ATOM 413 OD1 ASN A 33 8.691 12.340 -0.680 1.00 0.00 O ATOM 414 ND2 ASN A 33 9.549 12.758 1.353 1.00 0.00 N ATOM 0 H ASN A 33 5.982 13.322 2.719 1.00 0.00 H new ATOM 0 HA ASN A 33 6.292 13.097 -0.163 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.430 11.899 2.297 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.207 10.751 0.992 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.420 13.116 0.961 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.419 12.730 2.364 1.00 0.00 H new ATOM 421 N VAL A 34 5.005 10.898 -0.633 1.00 0.00 N ATOM 422 CA VAL A 34 3.982 9.927 -1.001 1.00 0.00 C ATOM 423 C VAL A 34 4.299 8.551 -0.427 1.00 0.00 C ATOM 424 O VAL A 34 5.462 8.160 -0.335 1.00 0.00 O ATOM 425 CB VAL A 34 3.839 9.812 -2.530 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.643 8.945 -2.894 1.00 0.00 C ATOM 427 CG2 VAL A 34 3.716 11.193 -3.158 1.00 0.00 C ATOM 0 H VAL A 34 5.758 10.997 -1.314 1.00 0.00 H new ATOM 0 HA VAL A 34 3.042 10.285 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 34 4.736 9.335 -2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.560 8.877 -3.979 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.777 7.947 -2.477 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.734 9.389 -2.488 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.616 11.094 -4.239 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.837 11.698 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.607 11.778 -2.929 1.00 0.00 H new ATOM 437 N ARG A 35 3.258 7.822 -0.039 1.00 0.00 N ATOM 438 CA ARG A 35 3.429 6.488 0.527 1.00 0.00 C ATOM 439 C ARG A 35 3.146 5.411 -0.514 1.00 0.00 C ATOM 440 O ARG A 35 2.151 5.476 -1.236 1.00 0.00 O ATOM 441 CB ARG A 35 2.506 6.301 1.733 1.00 0.00 C ATOM 442 CG ARG A 35 2.912 5.147 2.636 1.00 0.00 C ATOM 443 CD ARG A 35 2.589 5.439 4.092 1.00 0.00 C ATOM 444 NE ARG A 35 3.564 6.342 4.700 1.00 0.00 N ATOM 445 CZ ARG A 35 4.802 5.981 5.031 1.00 0.00 C ATOM 446 NH1 ARG A 35 5.218 4.739 4.820 1.00 0.00 N ATOM 447 NH2 ARG A 35 5.627 6.865 5.576 1.00 0.00 N ATOM 0 H ARG A 35 2.288 8.131 -0.106 1.00 0.00 H new ATOM 0 HA ARG A 35 4.465 6.390 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.494 7.221 2.317 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.489 6.134 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.396 4.239 2.323 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.980 4.959 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.595 5.880 4.161 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.563 4.504 4.652 1.00 0.00 H new ATOM 0 HE ARG A 35 3.280 7.305 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.588 4.054 4.402 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.168 4.469 5.076 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.313 7.821 5.741 1.00 0.00 H new ATOM 0 HH22 ARG A 35 6.575 6.589 5.830 1.00 0.00 H new ATOM 461 N LYS A 36 4.029 4.420 -0.585 1.00 0.00 N ATOM 462 CA LYS A 36 3.877 3.326 -1.536 1.00 0.00 C ATOM 463 C LYS A 36 3.449 2.047 -0.825 1.00 0.00 C ATOM 464 O LYS A 36 3.298 2.026 0.397 1.00 0.00 O ATOM 465 CB LYS A 36 5.190 3.092 -2.287 1.00 0.00 C ATOM 466 CG LYS A 36 4.999 2.556 -3.697 1.00 0.00 C ATOM 467 CD LYS A 36 5.649 3.458 -4.734 1.00 0.00 C ATOM 468 CE LYS A 36 6.263 2.654 -5.869 1.00 0.00 C ATOM 469 NZ LYS A 36 5.837 3.162 -7.203 1.00 0.00 N ATOM 0 H LYS A 36 4.858 4.353 0.006 1.00 0.00 H new ATOM 0 HA LYS A 36 3.101 3.601 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.743 4.030 -2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.802 2.390 -1.721 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.425 1.555 -3.767 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.934 2.465 -3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.905 4.146 -5.136 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.420 4.064 -4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.350 2.694 -5.796 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.975 1.607 -5.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.277 2.587 -7.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.802 3.101 -7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.134 4.153 -7.308 1.00 0.00 H new ATOM 483 N PHE A 37 3.257 0.981 -1.595 1.00 0.00 N ATOM 484 CA PHE A 37 2.849 -0.304 -1.037 1.00 0.00 C ATOM 485 C PHE A 37 3.331 -1.452 -1.916 1.00 0.00 C ATOM 486 O PHE A 37 3.112 -1.454 -3.128 1.00 0.00 O ATOM 487 CB PHE A 37 1.327 -0.364 -0.892 1.00 0.00 C ATOM 488 CG PHE A 37 0.796 0.453 0.252 1.00 0.00 C ATOM 489 CD1 PHE A 37 0.580 1.814 0.108 1.00 0.00 C ATOM 490 CD2 PHE A 37 0.509 -0.143 1.469 1.00 0.00 C ATOM 491 CE1 PHE A 37 0.089 2.566 1.158 1.00 0.00 C ATOM 492 CE2 PHE A 37 0.018 0.604 2.523 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.193 1.960 2.367 1.00 0.00 C ATOM 0 H PHE A 37 3.377 0.981 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 37 3.304 -0.405 -0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.869 -0.017 -1.818 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.025 -1.402 -0.756 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.798 2.292 -0.835 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.671 -1.203 1.596 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.074 3.626 1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.200 0.128 3.468 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.578 2.546 3.189 1.00 0.00 H new ATOM 503 N ILE A 38 3.990 -2.429 -1.301 1.00 0.00 N ATOM 504 CA ILE A 38 4.502 -3.583 -2.030 1.00 0.00 C ATOM 505 C ILE A 38 3.987 -4.887 -1.430 1.00 0.00 C ATOM 506 O ILE A 38 3.824 -5.001 -0.216 1.00 0.00 O ATOM 507 CB ILE A 38 6.044 -3.606 -2.041 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.593 -3.597 -0.613 1.00 0.00 C ATOM 509 CG2 ILE A 38 6.583 -2.421 -2.827 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.557 -4.951 0.062 1.00 0.00 C ATOM 0 H ILE A 38 4.182 -2.444 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 38 4.142 -3.492 -3.055 1.00 0.00 H new ATOM 0 HB ILE A 38 6.373 -4.524 -2.527 1.00 0.00 H new ATOM 0 HG12 ILE A 38 7.622 -3.237 -0.631 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.018 -2.888 -0.017 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.673 -2.450 -2.827 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.219 -2.469 -3.853 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.244 -1.494 -2.365 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.962 -4.866 1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.527 -5.305 0.113 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.156 -5.659 -0.511 1.00 0.00 H new ATOM 522 N CYS A 39 3.735 -5.869 -2.290 1.00 0.00 N ATOM 523 CA CYS A 39 3.239 -7.166 -1.846 1.00 0.00 C ATOM 524 C CYS A 39 4.383 -8.049 -1.359 1.00 0.00 C ATOM 525 O CYS A 39 5.304 -8.362 -2.114 1.00 0.00 O ATOM 526 CB CYS A 39 2.486 -7.863 -2.982 1.00 0.00 C ATOM 527 SG CYS A 39 0.672 -7.767 -2.840 1.00 0.00 S ATOM 0 H CYS A 39 3.866 -5.791 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 39 2.554 -7.001 -1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.790 -7.420 -3.930 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.783 -8.911 -3.011 1.00 0.00 H new ATOM 532 N ASP A 40 4.317 -8.448 -0.093 1.00 0.00 N ATOM 533 CA ASP A 40 5.346 -9.297 0.496 1.00 0.00 C ATOM 534 C ASP A 40 4.823 -10.713 0.712 1.00 0.00 C ATOM 535 O ASP A 40 3.952 -10.943 1.553 1.00 0.00 O ATOM 536 CB ASP A 40 5.825 -8.707 1.824 1.00 0.00 C ATOM 537 CG ASP A 40 7.273 -9.045 2.117 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.067 -9.143 1.158 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.615 -9.214 3.307 1.00 0.00 O ATOM 0 H ASP A 40 3.562 -8.197 0.545 1.00 0.00 H new ATOM 0 HA ASP A 40 6.187 -9.342 -0.196 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.705 -7.624 1.802 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.197 -9.081 2.632 1.00 0.00 H new ATOM 544 N ARG A 41 5.360 -11.659 -0.051 1.00 0.00 N ATOM 545 CA ARG A 41 4.949 -13.054 0.055 1.00 0.00 C ATOM 546 C ARG A 41 5.989 -13.876 0.811 1.00 0.00 C ATOM 547 O ARG A 41 6.101 -15.085 0.616 1.00 0.00 O ATOM 548 CB ARG A 41 4.735 -13.648 -1.336 1.00 0.00 C ATOM 549 CG ARG A 41 3.319 -13.473 -1.863 1.00 0.00 C ATOM 550 CD ARG A 41 2.898 -14.646 -2.731 1.00 0.00 C ATOM 551 NE ARG A 41 2.776 -15.882 -1.961 1.00 0.00 N ATOM 552 CZ ARG A 41 2.332 -17.031 -2.468 1.00 0.00 C ATOM 553 NH1 ARG A 41 1.967 -17.106 -3.741 1.00 0.00 N ATOM 554 NH2 ARG A 41 2.254 -18.107 -1.698 1.00 0.00 N ATOM 0 H ARG A 41 6.082 -11.485 -0.750 1.00 0.00 H new ATOM 0 HA ARG A 41 4.012 -13.087 0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.433 -13.182 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.974 -14.711 -1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.628 -13.372 -1.026 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.256 -12.551 -2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.944 -14.420 -3.207 1.00 0.00 H new ATOM 0 HD3 ARG A 41 3.627 -14.787 -3.529 1.00 0.00 H new ATOM 0 HE ARG A 41 3.047 -15.864 -0.978 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.025 -16.281 -4.338 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.628 -17.989 -4.123 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.534 -18.055 -0.719 1.00 0.00 H new ATOM 0 HH22 ARG A 41 1.914 -18.987 -2.085 1.00 0.00 H new ATOM 568 N ASP A 42 6.746 -13.209 1.675 1.00 0.00 N ATOM 569 CA ASP A 42 7.778 -13.876 2.460 1.00 0.00 C ATOM 570 C ASP A 42 7.196 -14.459 3.746 1.00 0.00 C ATOM 571 O ASP A 42 7.677 -14.172 4.844 1.00 0.00 O ATOM 572 CB ASP A 42 8.906 -12.897 2.792 1.00 0.00 C ATOM 573 CG ASP A 42 10.248 -13.588 2.934 1.00 0.00 C ATOM 574 OD1 ASP A 42 10.459 -14.268 3.959 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.087 -13.448 2.020 1.00 0.00 O ATOM 0 H ASP A 42 6.664 -12.207 1.850 1.00 0.00 H new ATOM 0 HA ASP A 42 8.180 -14.695 1.864 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.970 -12.142 2.009 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.669 -12.375 3.719 1.00 0.00 H new ATOM 580 N GLY A 43 6.161 -15.281 3.605 1.00 0.00 N ATOM 581 CA GLY A 43 5.536 -15.892 4.763 1.00 0.00 C ATOM 582 C GLY A 43 4.080 -15.500 4.920 1.00 0.00 C ATOM 583 O GLY A 43 3.299 -16.229 5.533 1.00 0.00 O ATOM 0 H GLY A 43 5.744 -15.535 2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 43 5.609 -16.976 4.680 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.084 -15.604 5.660 1.00 0.00 H new ATOM 587 N GLU A 44 3.711 -14.346 4.372 1.00 0.00 N ATOM 588 CA GLU A 44 2.337 -13.864 4.463 1.00 0.00 C ATOM 589 C GLU A 44 1.722 -13.685 3.076 1.00 0.00 C ATOM 590 O GLU A 44 0.939 -14.518 2.622 1.00 0.00 O ATOM 591 CB GLU A 44 2.290 -12.540 5.230 1.00 0.00 C ATOM 592 CG GLU A 44 2.552 -12.691 6.719 1.00 0.00 C ATOM 593 CD GLU A 44 1.463 -13.475 7.427 1.00 0.00 C ATOM 594 OE1 GLU A 44 0.361 -12.920 7.616 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.714 -14.642 7.791 1.00 0.00 O ATOM 0 H GLU A 44 4.343 -13.729 3.862 1.00 0.00 H new ATOM 0 HA GLU A 44 1.754 -14.611 5.001 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.028 -11.858 4.807 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.312 -12.081 5.086 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.509 -13.191 6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.636 -11.703 7.171 1.00 0.00 H new ATOM 602 N GLY A 45 2.079 -12.590 2.412 1.00 0.00 N ATOM 603 CA GLY A 45 1.548 -12.320 1.087 1.00 0.00 C ATOM 604 C GLY A 45 0.540 -11.188 1.088 1.00 0.00 C ATOM 605 O GLY A 45 -0.610 -11.371 0.688 1.00 0.00 O ATOM 0 H GLY A 45 2.726 -11.885 2.767 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.368 -12.072 0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.077 -13.222 0.697 1.00 0.00 H new ATOM 609 N VAL A 46 0.972 -10.016 1.541 1.00 0.00 N ATOM 610 CA VAL A 46 0.101 -8.849 1.595 1.00 0.00 C ATOM 611 C VAL A 46 0.836 -7.596 1.129 1.00 0.00 C ATOM 612 O VAL A 46 2.066 -7.555 1.118 1.00 0.00 O ATOM 613 CB VAL A 46 -0.436 -8.617 3.021 1.00 0.00 C ATOM 614 CG1 VAL A 46 -1.506 -7.537 3.025 1.00 0.00 C ATOM 615 CG2 VAL A 46 -0.976 -9.914 3.605 1.00 0.00 C ATOM 0 H VAL A 46 1.921 -9.850 1.876 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.737 -9.045 0.927 1.00 0.00 H new ATOM 0 HB VAL A 46 0.389 -8.277 3.647 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.871 -7.390 4.042 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.083 -6.604 2.653 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.333 -7.842 2.383 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.351 -9.731 4.612 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.786 -10.286 2.978 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.178 -10.656 3.644 1.00 0.00 H new ATOM 625 N CYS A 47 0.076 -6.574 0.745 1.00 0.00 N ATOM 626 CA CYS A 47 0.661 -5.321 0.281 1.00 0.00 C ATOM 627 C CYS A 47 0.721 -4.302 1.413 1.00 0.00 C ATOM 628 O CYS A 47 -0.284 -3.674 1.750 1.00 0.00 O ATOM 629 CB CYS A 47 -0.145 -4.759 -0.892 1.00 0.00 C ATOM 630 SG CYS A 47 0.824 -3.726 -2.037 1.00 0.00 S ATOM 0 H CYS A 47 -0.944 -6.589 0.746 1.00 0.00 H new ATOM 0 HA CYS A 47 1.678 -5.523 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.581 -5.588 -1.449 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.973 -4.168 -0.500 1.00 0.00 H new ATOM 635 N VAL A 48 1.904 -4.147 1.998 1.00 0.00 N ATOM 636 CA VAL A 48 2.101 -3.209 3.098 1.00 0.00 C ATOM 637 C VAL A 48 2.833 -1.953 2.629 1.00 0.00 C ATOM 638 O VAL A 48 3.465 -1.951 1.573 1.00 0.00 O ATOM 639 CB VAL A 48 2.899 -3.855 4.247 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.012 -4.792 5.054 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.114 -4.595 3.706 1.00 0.00 C ATOM 0 H VAL A 48 2.743 -4.660 1.728 1.00 0.00 H new ATOM 0 HA VAL A 48 1.111 -2.933 3.460 1.00 0.00 H new ATOM 0 HB VAL A 48 3.250 -3.063 4.909 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.593 -5.239 5.861 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.178 -4.231 5.475 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.628 -5.579 4.405 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.664 -5.044 4.533 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.788 -5.377 3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.761 -3.895 3.177 1.00 0.00 H new ATOM 651 N PRO A 49 2.754 -0.862 3.414 1.00 0.00 N ATOM 652 CA PRO A 49 3.411 0.405 3.077 1.00 0.00 C ATOM 653 C PRO A 49 4.858 0.218 2.636 1.00 0.00 C ATOM 654 O PRO A 49 5.565 -0.654 3.142 1.00 0.00 O ATOM 655 CB PRO A 49 3.349 1.187 4.387 1.00 0.00 C ATOM 656 CG PRO A 49 2.129 0.675 5.070 1.00 0.00 C ATOM 657 CD PRO A 49 2.017 -0.778 4.691 1.00 0.00 C ATOM 0 HA PRO A 49 2.927 0.904 2.238 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.241 1.021 4.991 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.282 2.260 4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.210 0.791 6.151 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.245 1.229 4.755 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.456 -1.425 5.450 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.977 -1.083 4.574 1.00 0.00 H new ATOM 665 N PHE A 50 5.292 1.042 1.687 1.00 0.00 N ATOM 666 CA PHE A 50 6.655 0.970 1.175 1.00 0.00 C ATOM 667 C PHE A 50 7.047 2.278 0.492 1.00 0.00 C ATOM 668 O PHE A 50 6.356 3.288 0.619 1.00 0.00 O ATOM 669 CB PHE A 50 6.791 -0.196 0.195 1.00 0.00 C ATOM 670 CG PHE A 50 7.961 -1.092 0.488 1.00 0.00 C ATOM 671 CD1 PHE A 50 7.914 -1.994 1.539 1.00 0.00 C ATOM 672 CD2 PHE A 50 9.107 -1.032 -0.289 1.00 0.00 C ATOM 673 CE1 PHE A 50 8.989 -2.819 1.811 1.00 0.00 C ATOM 674 CE2 PHE A 50 10.185 -1.855 -0.022 1.00 0.00 C ATOM 675 CZ PHE A 50 10.125 -2.749 1.029 1.00 0.00 C ATOM 0 H PHE A 50 4.718 1.768 1.257 1.00 0.00 H new ATOM 0 HA PHE A 50 7.328 0.806 2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.876 -0.788 0.217 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.890 0.199 -0.816 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.027 -2.053 2.153 1.00 0.00 H new ATOM 0 HD2 PHE A 50 9.158 -0.335 -1.112 1.00 0.00 H new ATOM 0 HE1 PHE A 50 8.941 -3.517 2.634 1.00 0.00 H new ATOM 0 HE2 PHE A 50 11.073 -1.799 -0.634 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.966 -3.393 1.239 1.00 0.00 H new ATOM 685 N ASP A 51 8.161 2.251 -0.232 1.00 0.00 N ATOM 686 CA ASP A 51 8.646 3.432 -0.937 1.00 0.00 C ATOM 687 C ASP A 51 9.722 3.056 -1.949 1.00 0.00 C ATOM 688 O ASP A 51 10.873 2.812 -1.585 1.00 0.00 O ATOM 689 CB ASP A 51 9.198 4.454 0.059 1.00 0.00 C ATOM 690 CG ASP A 51 8.848 5.880 -0.321 1.00 0.00 C ATOM 691 OD1 ASP A 51 7.742 6.095 -0.860 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.681 6.779 -0.082 1.00 0.00 O ATOM 0 H ASP A 51 8.746 1.423 -0.346 1.00 0.00 H new ATOM 0 HA ASP A 51 7.808 3.876 -1.474 1.00 0.00 H new ATOM 0 HB2 ASP A 51 8.804 4.239 1.052 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.282 4.352 0.117 1.00 0.00 H new ATOM 697 N GLY A 52 9.341 3.010 -3.222 1.00 0.00 N ATOM 698 CA GLY A 52 10.285 2.662 -4.268 1.00 0.00 C ATOM 699 C GLY A 52 9.746 1.599 -5.205 1.00 0.00 C ATOM 700 O GLY A 52 9.325 0.530 -4.764 1.00 0.00 O ATOM 0 H GLY A 52 8.395 3.208 -3.548 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.533 3.555 -4.841 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.210 2.307 -3.815 1.00 0.00 H new TER 704 GLY A 52