USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 426 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 41 SER OG : rot 48:sc= 1.67 USER MOD Set 1.2: A 43 THR OG1 : rot 11:sc= 0.249 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= -0.859 USER MOD Set 2.2: A 29 THR OG1 : rot 145:sc= 1.06 USER MOD Set 2.3: A 31 THR OG1 : rot 65:sc= 1.12 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -167:sc= 0.484 (180deg=0.461) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.351 K(o=0.35,f=-6!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 137:sc= 1.13 (180deg=0.148) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -6.56! C(o=-6.6!,f=-2.1!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -69:sc= 0.456 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -3.29! K(o=-3.3!,f=-0.31) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.081) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.429 3.953 10.024 1.00 0.00 N ATOM 2 CA ARG A 1 9.296 3.663 9.113 1.00 0.00 C ATOM 3 C ARG A 1 9.727 2.669 8.026 1.00 0.00 C ATOM 4 O ARG A 1 9.682 1.454 8.245 1.00 0.00 O ATOM 5 CB ARG A 1 8.814 4.989 8.501 1.00 0.00 C ATOM 6 CG ARG A 1 7.358 4.984 8.043 1.00 0.00 C ATOM 7 CD ARG A 1 6.394 4.777 9.207 1.00 0.00 C ATOM 8 NE ARG A 1 4.987 4.780 8.779 1.00 0.00 N ATOM 9 CZ ARG A 1 3.957 4.615 9.614 1.00 0.00 C ATOM 10 NH1 ARG A 1 4.183 4.453 10.913 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.709 4.662 9.155 1.00 0.00 N ATOM 0 H1 ARG A 1 10.123 4.627 10.755 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.745 3.072 10.477 1.00 0.00 H new ATOM 0 H3 ARG A 1 11.215 4.364 9.481 1.00 0.00 H new ATOM 0 HA ARG A 1 8.476 3.203 9.664 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.948 5.783 9.236 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.449 5.233 7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 1 7.131 5.928 7.547 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.212 4.194 7.306 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.619 3.830 9.697 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.547 5.563 9.946 1.00 0.00 H new ATOM 0 HE ARG A 1 4.786 4.916 7.788 1.00 0.00 H new ATOM 0 HH11 ARG A 1 5.139 4.455 11.268 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.400 4.327 11.555 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.536 4.824 8.163 1.00 0.00 H new ATOM 0 HH22 ARG A 1 1.925 4.536 9.795 1.00 0.00 H new ATOM 27 N ILE A 2 10.133 3.208 6.860 1.00 0.00 N ATOM 28 CA ILE A 2 10.583 2.418 5.684 1.00 0.00 C ATOM 29 C ILE A 2 9.731 1.146 5.459 1.00 0.00 C ATOM 30 O ILE A 2 10.230 0.017 5.461 1.00 0.00 O ATOM 31 CB ILE A 2 12.111 2.071 5.753 1.00 0.00 C ATOM 32 CG1 ILE A 2 12.548 1.295 4.510 1.00 0.00 C ATOM 33 CG2 ILE A 2 12.444 1.289 7.010 1.00 0.00 C ATOM 34 CD1 ILE A 2 14.013 0.918 4.512 1.00 0.00 C ATOM 0 H ILE A 2 10.160 4.215 6.701 1.00 0.00 H new ATOM 0 HA ILE A 2 10.431 3.061 4.817 1.00 0.00 H new ATOM 0 HB ILE A 2 12.661 3.011 5.786 1.00 0.00 H new ATOM 0 HG12 ILE A 2 11.949 0.388 4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.338 1.896 3.625 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.510 1.064 7.027 1.00 0.00 H new ATOM 0 HG22 ILE A 2 12.184 1.882 7.887 1.00 0.00 H new ATOM 0 HG23 ILE A 2 11.877 0.358 7.020 1.00 0.00 H new ATOM 0 HD11 ILE A 2 14.249 0.370 3.600 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.621 1.821 4.561 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.226 0.290 5.377 1.00 0.00 H new ATOM 46 N PRO A 3 8.408 1.306 5.301 1.00 0.00 N ATOM 47 CA PRO A 3 7.487 0.197 5.117 1.00 0.00 C ATOM 48 C PRO A 3 7.137 -0.058 3.650 1.00 0.00 C ATOM 49 O PRO A 3 6.228 -0.831 3.352 1.00 0.00 O ATOM 50 CB PRO A 3 6.242 0.683 5.878 1.00 0.00 C ATOM 51 CG PRO A 3 6.489 2.134 6.190 1.00 0.00 C ATOM 52 CD PRO A 3 7.660 2.554 5.341 1.00 0.00 C ATOM 0 HA PRO A 3 7.906 -0.747 5.466 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.343 0.561 5.274 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.093 0.107 6.791 1.00 0.00 H new ATOM 0 HG2 PRO A 3 5.609 2.736 5.964 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.707 2.273 7.249 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.356 2.889 4.349 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.230 3.367 5.791 1.00 0.00 H new ATOM 60 N VAL A 4 7.845 0.605 2.742 1.00 0.00 N ATOM 61 CA VAL A 4 7.583 0.455 1.310 1.00 0.00 C ATOM 62 C VAL A 4 8.881 0.234 0.536 1.00 0.00 C ATOM 63 O VAL A 4 9.885 0.903 0.788 1.00 0.00 O ATOM 64 CB VAL A 4 6.876 1.709 0.722 1.00 0.00 C ATOM 65 CG1 VAL A 4 6.510 1.483 -0.733 1.00 0.00 C ATOM 66 CG2 VAL A 4 5.631 2.079 1.513 1.00 0.00 C ATOM 0 H VAL A 4 8.602 1.250 2.968 1.00 0.00 H new ATOM 0 HA VAL A 4 6.931 -0.412 1.204 1.00 0.00 H new ATOM 0 HB VAL A 4 7.580 2.538 0.793 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.016 2.372 -1.126 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.414 1.285 -1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.836 0.630 -0.810 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.167 2.960 1.070 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.926 1.248 1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.907 2.295 2.545 1.00 0.00 H new ATOM 76 N LYS A 5 8.853 -0.680 -0.429 1.00 0.00 N ATOM 77 CA LYS A 5 10.032 -0.933 -1.240 1.00 0.00 C ATOM 78 C LYS A 5 9.646 -1.101 -2.707 1.00 0.00 C ATOM 79 O LYS A 5 9.816 -0.182 -3.505 1.00 0.00 O ATOM 80 CB LYS A 5 10.798 -2.168 -0.740 1.00 0.00 C ATOM 81 CG LYS A 5 12.299 -2.124 -1.033 1.00 0.00 C ATOM 82 CD LYS A 5 12.598 -2.153 -2.528 1.00 0.00 C ATOM 83 CE LYS A 5 14.002 -1.658 -2.832 1.00 0.00 C ATOM 84 NZ LYS A 5 14.176 -0.220 -2.490 1.00 0.00 N ATOM 0 H LYS A 5 8.039 -1.248 -0.664 1.00 0.00 H new ATOM 0 HA LYS A 5 10.692 -0.070 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 5 10.650 -2.265 0.336 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.373 -3.059 -1.202 1.00 0.00 H new ATOM 0 HG2 LYS A 5 12.726 -1.221 -0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 5 12.786 -2.972 -0.551 1.00 0.00 H new ATOM 0 HD2 LYS A 5 12.482 -3.170 -2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 5 11.872 -1.535 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 5 14.724 -2.253 -2.273 1.00 0.00 H new ATOM 0 HE3 LYS A 5 14.217 -1.807 -3.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 15.060 0.132 -2.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 13.374 0.325 -2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 14.216 -0.111 -1.456 1.00 0.00 H new ATOM 98 N TYR A 6 9.150 -2.286 -3.056 1.00 0.00 N ATOM 99 CA TYR A 6 8.765 -2.592 -4.437 1.00 0.00 C ATOM 100 C TYR A 6 7.562 -1.760 -4.878 1.00 0.00 C ATOM 101 O TYR A 6 6.747 -1.369 -4.054 1.00 0.00 O ATOM 102 CB TYR A 6 8.454 -4.083 -4.574 1.00 0.00 C ATOM 103 CG TYR A 6 9.511 -4.977 -3.950 1.00 0.00 C ATOM 104 CD1 TYR A 6 10.816 -5.006 -4.441 1.00 0.00 C ATOM 105 CD2 TYR A 6 9.208 -5.786 -2.862 1.00 0.00 C ATOM 106 CE1 TYR A 6 11.776 -5.815 -3.866 1.00 0.00 C ATOM 107 CE2 TYR A 6 10.164 -6.594 -2.285 1.00 0.00 C ATOM 108 CZ TYR A 6 11.445 -6.606 -2.790 1.00 0.00 C ATOM 109 OH TYR A 6 12.400 -7.413 -2.215 1.00 0.00 O ATOM 0 H TYR A 6 9.004 -3.054 -2.401 1.00 0.00 H new ATOM 0 HA TYR A 6 9.603 -2.337 -5.086 1.00 0.00 H new ATOM 0 HB2 TYR A 6 7.491 -4.291 -4.107 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.356 -4.331 -5.631 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.080 -4.386 -5.285 1.00 0.00 H new ATOM 0 HD2 TYR A 6 8.205 -5.782 -2.461 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.782 -5.827 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 6 9.909 -7.216 -1.439 1.00 0.00 H new ATOM 0 HH TYR A 6 12.004 -7.906 -1.466 1.00 0.00 H new ATOM 119 N GLY A 7 7.465 -1.492 -6.175 1.00 0.00 N ATOM 120 CA GLY A 7 6.366 -0.699 -6.705 1.00 0.00 C ATOM 121 C GLY A 7 6.863 0.586 -7.318 1.00 0.00 C ATOM 122 O GLY A 7 8.016 0.667 -7.734 1.00 0.00 O ATOM 0 H GLY A 7 8.133 -1.812 -6.876 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.826 -1.277 -7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.659 -0.474 -5.906 1.00 0.00 H new ATOM 126 N ASN A 8 6.001 1.591 -7.386 1.00 0.00 N ATOM 127 CA ASN A 8 6.386 2.875 -7.979 1.00 0.00 C ATOM 128 C ASN A 8 6.650 3.938 -6.908 1.00 0.00 C ATOM 129 O ASN A 8 6.703 5.134 -7.203 1.00 0.00 O ATOM 130 CB ASN A 8 5.320 3.349 -8.981 1.00 0.00 C ATOM 131 CG ASN A 8 4.052 3.861 -8.323 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.602 3.329 -7.306 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.445 4.874 -8.927 1.00 0.00 N ATOM 0 H ASN A 8 5.041 1.549 -7.044 1.00 0.00 H new ATOM 0 HA ASN A 8 7.321 2.724 -8.519 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.742 4.140 -9.601 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.066 2.524 -9.646 1.00 0.00 H new ATOM 0 HD21 ASN A 8 2.571 5.242 -8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 8 3.852 5.285 -9.767 1.00 0.00 H new ATOM 140 N ALA A 9 6.836 3.486 -5.671 1.00 0.00 N ATOM 141 CA ALA A 9 7.117 4.369 -4.548 1.00 0.00 C ATOM 142 C ALA A 9 8.621 4.493 -4.336 1.00 0.00 C ATOM 143 O ALA A 9 9.210 5.520 -4.668 1.00 0.00 O ATOM 144 CB ALA A 9 6.427 3.862 -3.292 1.00 0.00 C ATOM 0 H ALA A 9 6.796 2.498 -5.421 1.00 0.00 H new ATOM 0 HA ALA A 9 6.724 5.361 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.646 4.532 -2.461 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.350 3.828 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.789 2.861 -3.057 1.00 0.00 H new ATOM 150 N ASP A 10 9.229 3.428 -3.801 1.00 0.00 N ATOM 151 CA ASP A 10 10.674 3.377 -3.541 1.00 0.00 C ATOM 152 C ASP A 10 11.132 4.521 -2.644 1.00 0.00 C ATOM 153 O ASP A 10 11.529 5.583 -3.126 1.00 0.00 O ATOM 154 CB ASP A 10 11.476 3.392 -4.845 1.00 0.00 C ATOM 155 CG ASP A 10 12.040 2.034 -5.193 1.00 0.00 C ATOM 156 OD1 ASP A 10 12.725 1.439 -4.336 1.00 0.00 O ATOM 157 OD2 ASP A 10 11.818 1.572 -6.330 1.00 0.00 O ATOM 0 H ASP A 10 8.734 2.577 -3.536 1.00 0.00 H new ATOM 0 HA ASP A 10 10.862 2.438 -3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 10 10.836 3.735 -5.658 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.292 4.109 -4.758 1.00 0.00 H new ATOM 162 N GLY A 11 11.080 4.304 -1.340 1.00 0.00 N ATOM 163 CA GLY A 11 11.498 5.331 -0.404 1.00 0.00 C ATOM 164 C GLY A 11 10.332 5.951 0.334 1.00 0.00 C ATOM 165 O GLY A 11 10.507 6.556 1.390 1.00 0.00 O ATOM 0 H GLY A 11 10.757 3.437 -0.911 1.00 0.00 H new ATOM 0 HA2 GLY A 11 12.193 4.900 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.039 6.110 -0.942 1.00 0.00 H new ATOM 169 N GLU A 12 9.133 5.795 -0.214 1.00 0.00 N ATOM 170 CA GLU A 12 7.936 6.337 0.412 1.00 0.00 C ATOM 171 C GLU A 12 7.505 5.473 1.591 1.00 0.00 C ATOM 172 O GLU A 12 7.997 4.358 1.769 1.00 0.00 O ATOM 173 CB GLU A 12 6.818 6.477 -0.622 1.00 0.00 C ATOM 174 CG GLU A 12 6.886 7.791 -1.387 1.00 0.00 C ATOM 175 CD GLU A 12 6.180 7.743 -2.723 1.00 0.00 C ATOM 176 OE1 GLU A 12 4.943 7.614 -2.743 1.00 0.00 O ATOM 177 OE2 GLU A 12 6.871 7.853 -3.756 1.00 0.00 O ATOM 0 H GLU A 12 8.965 5.298 -1.089 1.00 0.00 H new ATOM 0 HA GLU A 12 8.160 7.330 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.875 5.648 -1.327 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.853 6.403 -0.120 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.445 8.581 -0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.931 8.057 -1.546 1.00 0.00 H new ATOM 184 N TYR A 13 6.624 6.014 2.415 1.00 0.00 N ATOM 185 CA TYR A 13 6.158 5.332 3.602 1.00 0.00 C ATOM 186 C TYR A 13 4.680 4.971 3.507 1.00 0.00 C ATOM 187 O TYR A 13 3.949 5.531 2.693 1.00 0.00 O ATOM 188 CB TYR A 13 6.398 6.222 4.812 1.00 0.00 C ATOM 189 CG TYR A 13 6.025 7.662 4.582 1.00 0.00 C ATOM 190 CD1 TYR A 13 6.890 8.521 3.919 1.00 0.00 C ATOM 191 CD2 TYR A 13 4.805 8.152 5.012 1.00 0.00 C ATOM 192 CE1 TYR A 13 6.546 9.840 3.696 1.00 0.00 C ATOM 193 CE2 TYR A 13 4.452 9.469 4.795 1.00 0.00 C ATOM 194 CZ TYR A 13 5.326 10.310 4.136 1.00 0.00 C ATOM 195 OH TYR A 13 4.983 11.623 3.914 1.00 0.00 O ATOM 0 H TYR A 13 6.214 6.938 2.277 1.00 0.00 H new ATOM 0 HA TYR A 13 6.714 4.400 3.702 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.825 5.837 5.656 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.451 6.168 5.090 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.845 8.153 3.573 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.119 7.495 5.525 1.00 0.00 H new ATOM 0 HE1 TYR A 13 7.228 10.500 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.497 9.839 5.139 1.00 0.00 H new ATOM 0 HH TYR A 13 4.092 11.795 4.284 1.00 0.00 H new ATOM 205 N CYS A 14 4.240 4.049 4.358 1.00 0.00 N ATOM 206 CA CYS A 14 2.849 3.640 4.381 1.00 0.00 C ATOM 207 C CYS A 14 2.009 4.711 5.056 1.00 0.00 C ATOM 208 O CYS A 14 2.190 4.997 6.243 1.00 0.00 O ATOM 209 CB CYS A 14 2.685 2.314 5.119 1.00 0.00 C ATOM 210 SG CYS A 14 3.275 0.856 4.194 1.00 0.00 S ATOM 0 H CYS A 14 4.831 3.573 5.040 1.00 0.00 H new ATOM 0 HA CYS A 14 2.512 3.507 3.353 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.223 2.370 6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.631 2.174 5.359 1.00 0.00 H new ATOM 215 N LYS A 15 1.100 5.298 4.295 1.00 0.00 N ATOM 216 CA LYS A 15 0.230 6.339 4.813 1.00 0.00 C ATOM 217 C LYS A 15 -1.038 5.709 5.364 1.00 0.00 C ATOM 218 O LYS A 15 -1.863 5.179 4.616 1.00 0.00 O ATOM 219 CB LYS A 15 -0.093 7.360 3.717 1.00 0.00 C ATOM 220 CG LYS A 15 -0.761 8.619 4.241 1.00 0.00 C ATOM 221 CD LYS A 15 -0.860 9.690 3.165 1.00 0.00 C ATOM 222 CE LYS A 15 -1.439 10.980 3.720 1.00 0.00 C ATOM 223 NZ LYS A 15 -1.492 12.054 2.696 1.00 0.00 N ATOM 0 H LYS A 15 0.946 5.070 3.313 1.00 0.00 H new ATOM 0 HA LYS A 15 0.738 6.868 5.620 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.829 7.634 3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.744 6.894 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.759 8.377 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.196 9.006 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.129 9.882 2.749 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.485 9.330 2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.443 10.792 4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.836 11.314 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.402 12.553 2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.716 12.727 2.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.395 11.636 1.749 1.00 0.00 H new ATOM 237 N PHE A 16 -1.162 5.737 6.679 1.00 0.00 N ATOM 238 CA PHE A 16 -2.304 5.144 7.352 1.00 0.00 C ATOM 239 C PHE A 16 -3.199 6.216 7.957 1.00 0.00 C ATOM 240 O PHE A 16 -2.726 7.092 8.681 1.00 0.00 O ATOM 241 CB PHE A 16 -1.824 4.189 8.449 1.00 0.00 C ATOM 242 CG PHE A 16 -1.032 3.018 7.934 1.00 0.00 C ATOM 243 CD1 PHE A 16 -1.106 2.643 6.603 1.00 0.00 C ATOM 244 CD2 PHE A 16 -0.217 2.288 8.782 1.00 0.00 C ATOM 245 CE1 PHE A 16 -0.386 1.569 6.125 1.00 0.00 C ATOM 246 CE2 PHE A 16 0.508 1.209 8.314 1.00 0.00 C ATOM 247 CZ PHE A 16 0.426 0.844 6.979 1.00 0.00 C ATOM 0 H PHE A 16 -0.481 6.167 7.305 1.00 0.00 H new ATOM 0 HA PHE A 16 -2.884 4.589 6.615 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.212 4.745 9.159 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.689 3.817 8.997 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.738 3.201 5.928 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.147 2.566 9.823 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.456 1.293 5.083 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.139 0.649 8.989 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.991 0.001 6.609 1.00 0.00 H new ATOM 257 N PRO A 17 -4.507 6.160 7.666 1.00 0.00 N ATOM 258 CA PRO A 17 -5.101 5.137 6.815 1.00 0.00 C ATOM 259 C PRO A 17 -5.228 5.567 5.354 1.00 0.00 C ATOM 260 O PRO A 17 -5.519 6.727 5.060 1.00 0.00 O ATOM 261 CB PRO A 17 -6.494 4.966 7.425 1.00 0.00 C ATOM 262 CG PRO A 17 -6.772 6.230 8.204 1.00 0.00 C ATOM 263 CD PRO A 17 -5.526 7.090 8.149 1.00 0.00 C ATOM 0 HA PRO A 17 -4.493 4.233 6.787 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.243 4.815 6.648 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.529 4.092 8.076 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.623 6.762 7.778 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.028 5.994 9.237 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.650 7.938 7.476 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -5.271 7.495 9.128 1.00 0.00 H new ATOM 271 N PHE A 18 -5.049 4.634 4.435 1.00 0.00 N ATOM 272 CA PHE A 18 -5.193 4.959 3.024 1.00 0.00 C ATOM 273 C PHE A 18 -6.553 4.485 2.528 1.00 0.00 C ATOM 274 O PHE A 18 -7.142 3.572 3.104 1.00 0.00 O ATOM 275 CB PHE A 18 -4.057 4.376 2.168 1.00 0.00 C ATOM 276 CG PHE A 18 -4.024 2.873 2.089 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.481 2.121 3.115 1.00 0.00 C ATOM 278 CD2 PHE A 18 -4.530 2.218 0.978 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.443 0.742 3.034 1.00 0.00 C ATOM 280 CE2 PHE A 18 -4.500 0.843 0.892 1.00 0.00 C ATOM 281 CZ PHE A 18 -3.952 0.097 1.922 1.00 0.00 C ATOM 0 H PHE A 18 -4.808 3.663 4.633 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.128 6.042 2.921 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.142 4.776 1.158 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.105 4.724 2.569 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.083 2.616 3.988 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.954 2.793 0.168 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.015 0.167 3.841 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.904 0.347 0.022 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.922 -0.981 1.857 1.00 0.00 H new ATOM 291 N LEU A 19 -7.064 5.127 1.487 1.00 0.00 N ATOM 292 CA LEU A 19 -8.375 4.782 0.952 1.00 0.00 C ATOM 293 C LEU A 19 -8.272 3.826 -0.230 1.00 0.00 C ATOM 294 O LEU A 19 -7.685 4.159 -1.263 1.00 0.00 O ATOM 295 CB LEU A 19 -9.101 6.057 0.523 1.00 0.00 C ATOM 296 CG LEU A 19 -10.576 5.875 0.172 1.00 0.00 C ATOM 297 CD1 LEU A 19 -11.381 5.551 1.421 1.00 0.00 C ATOM 298 CD2 LEU A 19 -11.122 7.120 -0.508 1.00 0.00 C ATOM 0 H LEU A 19 -6.593 5.887 0.997 1.00 0.00 H new ATOM 0 HA LEU A 19 -8.936 4.276 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.022 6.789 1.326 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.587 6.476 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.665 5.040 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.430 5.424 1.155 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.006 4.630 1.867 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.285 6.367 2.138 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.174 6.971 -0.750 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.022 7.974 0.162 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.562 7.309 -1.424 1.00 0.00 H new ATOM 310 N PHE A 20 -8.869 2.651 -0.078 1.00 0.00 N ATOM 311 CA PHE A 20 -8.876 1.653 -1.136 1.00 0.00 C ATOM 312 C PHE A 20 -10.310 1.297 -1.492 1.00 0.00 C ATOM 313 O PHE A 20 -10.961 0.539 -0.771 1.00 0.00 O ATOM 314 CB PHE A 20 -8.152 0.385 -0.706 1.00 0.00 C ATOM 315 CG PHE A 20 -7.833 -0.533 -1.844 1.00 0.00 C ATOM 316 CD1 PHE A 20 -7.279 -0.060 -3.023 1.00 0.00 C ATOM 317 CD2 PHE A 20 -8.081 -1.884 -1.718 1.00 0.00 C ATOM 318 CE1 PHE A 20 -6.979 -0.936 -4.053 1.00 0.00 C ATOM 319 CE2 PHE A 20 -7.787 -2.761 -2.740 1.00 0.00 C ATOM 320 CZ PHE A 20 -7.232 -2.286 -3.911 1.00 0.00 C ATOM 0 H PHE A 20 -9.356 2.366 0.772 1.00 0.00 H new ATOM 0 HA PHE A 20 -8.361 2.077 -1.998 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -7.227 0.658 -0.199 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -8.767 -0.148 0.019 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -7.081 0.995 -3.139 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -8.513 -2.261 -0.803 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -6.546 -0.562 -4.969 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -7.990 -3.815 -2.625 1.00 0.00 H new ATOM 0 HZ PHE A 20 -6.996 -2.968 -4.714 1.00 0.00 H new ATOM 330 N ASN A 21 -10.795 1.854 -2.594 1.00 0.00 N ATOM 331 CA ASN A 21 -12.164 1.612 -3.065 1.00 0.00 C ATOM 332 C ASN A 21 -13.213 1.961 -2.007 1.00 0.00 C ATOM 333 O ASN A 21 -14.309 1.396 -2.003 1.00 0.00 O ATOM 334 CB ASN A 21 -12.349 0.160 -3.520 1.00 0.00 C ATOM 335 CG ASN A 21 -11.691 -0.133 -4.853 1.00 0.00 C ATOM 336 OD1 ASN A 21 -10.464 -0.121 -4.975 1.00 0.00 O ATOM 337 ND2 ASN A 21 -12.505 -0.392 -5.865 1.00 0.00 N ATOM 0 H ASN A 21 -10.258 2.485 -3.189 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.315 2.273 -3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -11.936 -0.507 -2.763 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -13.414 -0.059 -3.591 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.122 -0.592 -6.789 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.515 -0.392 -5.720 1.00 0.00 H new ATOM 344 N GLY A 22 -12.885 2.902 -1.127 1.00 0.00 N ATOM 345 CA GLY A 22 -13.823 3.317 -0.097 1.00 0.00 C ATOM 346 C GLY A 22 -13.539 2.725 1.270 1.00 0.00 C ATOM 347 O GLY A 22 -14.259 3.003 2.229 1.00 0.00 O ATOM 0 H GLY A 22 -11.987 3.385 -1.108 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -13.806 4.404 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -14.830 3.034 -0.402 1.00 0.00 H new ATOM 351 N LYS A 23 -12.496 1.917 1.373 1.00 0.00 N ATOM 352 CA LYS A 23 -12.143 1.301 2.644 1.00 0.00 C ATOM 353 C LYS A 23 -10.782 1.797 3.117 1.00 0.00 C ATOM 354 O LYS A 23 -9.791 1.703 2.392 1.00 0.00 O ATOM 355 CB LYS A 23 -12.145 -0.226 2.501 1.00 0.00 C ATOM 356 CG LYS A 23 -12.016 -0.985 3.813 1.00 0.00 C ATOM 357 CD LYS A 23 -12.066 -2.487 3.573 1.00 0.00 C ATOM 358 CE LYS A 23 -11.963 -3.274 4.872 1.00 0.00 C ATOM 359 NZ LYS A 23 -12.091 -4.740 4.646 1.00 0.00 N ATOM 0 H LYS A 23 -11.881 1.673 0.597 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.884 1.583 3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.069 -0.531 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.324 -0.518 1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.078 -0.721 4.301 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.820 -0.693 4.488 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.997 -2.743 3.067 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.252 -2.776 2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.006 -3.063 5.349 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.742 -2.943 5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.015 -5.239 5.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.014 -4.945 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.333 -5.061 4.011 1.00 0.00 H new ATOM 373 N GLU A 24 -10.739 2.323 4.334 1.00 0.00 N ATOM 374 CA GLU A 24 -9.497 2.827 4.903 1.00 0.00 C ATOM 375 C GLU A 24 -8.755 1.710 5.626 1.00 0.00 C ATOM 376 O GLU A 24 -9.328 1.026 6.476 1.00 0.00 O ATOM 377 CB GLU A 24 -9.771 3.971 5.883 1.00 0.00 C ATOM 378 CG GLU A 24 -10.325 5.232 5.239 1.00 0.00 C ATOM 379 CD GLU A 24 -10.531 6.347 6.242 1.00 0.00 C ATOM 380 OE1 GLU A 24 -11.350 6.171 7.165 1.00 0.00 O ATOM 381 OE2 GLU A 24 -9.869 7.395 6.114 1.00 0.00 O ATOM 0 H GLU A 24 -11.550 2.412 4.946 1.00 0.00 H new ATOM 0 HA GLU A 24 -8.882 3.202 4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -10.476 3.624 6.639 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -8.844 4.219 6.401 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -9.642 5.569 4.459 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -11.274 5.003 4.754 1.00 0.00 H new ATOM 388 N TYR A 25 -7.485 1.534 5.295 1.00 0.00 N ATOM 389 CA TYR A 25 -6.674 0.503 5.933 1.00 0.00 C ATOM 390 C TYR A 25 -5.627 1.128 6.832 1.00 0.00 C ATOM 391 O TYR A 25 -4.921 2.052 6.427 1.00 0.00 O ATOM 392 CB TYR A 25 -5.975 -0.376 4.903 1.00 0.00 C ATOM 393 CG TYR A 25 -6.911 -1.194 4.048 1.00 0.00 C ATOM 394 CD1 TYR A 25 -7.592 -0.616 2.988 1.00 0.00 C ATOM 395 CD2 TYR A 25 -7.113 -2.541 4.305 1.00 0.00 C ATOM 396 CE1 TYR A 25 -8.454 -1.359 2.199 1.00 0.00 C ATOM 397 CE2 TYR A 25 -7.972 -3.291 3.522 1.00 0.00 C ATOM 398 CZ TYR A 25 -8.638 -2.698 2.472 1.00 0.00 C ATOM 399 OH TYR A 25 -9.491 -3.453 1.699 1.00 0.00 O ATOM 0 H TYR A 25 -6.994 2.087 4.593 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.350 -0.114 6.525 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.368 0.256 4.255 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.292 -1.050 5.421 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.448 0.433 2.774 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.593 -3.011 5.127 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.978 -0.894 1.377 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.120 -4.340 3.733 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.502 -4.376 2.029 1.00 0.00 H new ATOM 409 N ASN A 26 -5.515 0.609 8.046 1.00 0.00 N ATOM 410 CA ASN A 26 -4.531 1.113 8.997 1.00 0.00 C ATOM 411 C ASN A 26 -3.287 0.229 8.975 1.00 0.00 C ATOM 412 O ASN A 26 -2.477 0.258 9.902 1.00 0.00 O ATOM 413 CB ASN A 26 -5.095 1.185 10.429 1.00 0.00 C ATOM 414 CG ASN A 26 -6.220 2.198 10.606 1.00 0.00 C ATOM 415 OD1 ASN A 26 -6.541 2.588 11.731 1.00 0.00 O ATOM 416 ND2 ASN A 26 -6.847 2.608 9.513 1.00 0.00 N ATOM 0 H ASN A 26 -6.090 -0.157 8.396 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.270 2.127 8.693 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.461 0.199 10.714 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.285 1.434 11.115 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -7.622 3.267 9.587 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -6.555 2.265 8.598 1.00 0.00 H new ATOM 423 N SER A 27 -3.147 -0.558 7.909 1.00 0.00 N ATOM 424 CA SER A 27 -2.011 -1.460 7.752 1.00 0.00 C ATOM 425 C SER A 27 -1.894 -1.921 6.300 1.00 0.00 C ATOM 426 O SER A 27 -2.631 -1.453 5.428 1.00 0.00 O ATOM 427 CB SER A 27 -2.166 -2.665 8.684 1.00 0.00 C ATOM 428 OG SER A 27 -3.407 -3.323 8.468 1.00 0.00 O ATOM 0 H SER A 27 -3.813 -0.587 7.137 1.00 0.00 H new ATOM 0 HA SER A 27 -1.099 -0.926 8.018 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.346 -3.364 8.518 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.101 -2.337 9.721 1.00 0.00 H new ATOM 0 HG SER A 27 -3.481 -4.090 9.074 1.00 0.00 H new ATOM 434 N CYS A 28 -0.966 -2.838 6.040 1.00 0.00 N ATOM 435 CA CYS A 28 -0.765 -3.359 4.690 1.00 0.00 C ATOM 436 C CYS A 28 -1.747 -4.492 4.409 1.00 0.00 C ATOM 437 O CYS A 28 -1.893 -5.415 5.212 1.00 0.00 O ATOM 438 CB CYS A 28 0.665 -3.872 4.517 1.00 0.00 C ATOM 439 SG CYS A 28 1.957 -2.660 4.959 1.00 0.00 S ATOM 0 H CYS A 28 -0.343 -3.235 6.743 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.938 -2.547 3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.795 -4.764 5.130 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.807 -4.175 3.480 1.00 0.00 H new ATOM 444 N THR A 29 -2.417 -4.425 3.268 1.00 0.00 N ATOM 445 CA THR A 29 -3.381 -5.445 2.894 1.00 0.00 C ATOM 446 C THR A 29 -2.979 -6.102 1.579 1.00 0.00 C ATOM 447 O THR A 29 -2.219 -5.525 0.807 1.00 0.00 O ATOM 448 CB THR A 29 -4.781 -4.818 2.779 1.00 0.00 C ATOM 449 OG1 THR A 29 -5.758 -5.802 2.495 1.00 0.00 O ATOM 450 CG2 THR A 29 -4.891 -3.747 1.703 1.00 0.00 C ATOM 0 H THR A 29 -2.310 -3.674 2.586 1.00 0.00 H new ATOM 0 HA THR A 29 -3.401 -6.215 3.665 1.00 0.00 H new ATOM 0 HB THR A 29 -4.953 -4.353 3.750 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.596 -5.571 2.947 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.907 -3.353 1.684 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.193 -2.939 1.921 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.652 -4.181 0.732 1.00 0.00 H new ATOM 458 N ASP A 30 -3.504 -7.295 1.312 1.00 0.00 N ATOM 459 CA ASP A 30 -3.201 -7.985 0.065 1.00 0.00 C ATOM 460 C ASP A 30 -4.403 -7.899 -0.862 1.00 0.00 C ATOM 461 O ASP A 30 -4.486 -8.610 -1.861 1.00 0.00 O ATOM 462 CB ASP A 30 -2.820 -9.447 0.281 1.00 0.00 C ATOM 463 CG ASP A 30 -2.516 -9.801 1.719 1.00 0.00 C ATOM 464 OD1 ASP A 30 -1.553 -9.253 2.286 1.00 0.00 O ATOM 465 OD2 ASP A 30 -3.247 -10.637 2.283 1.00 0.00 O ATOM 0 H ASP A 30 -4.135 -7.798 1.936 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.338 -7.492 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.634 -10.079 -0.073 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.948 -9.678 -0.331 1.00 0.00 H new ATOM 470 N THR A 31 -5.337 -7.017 -0.510 1.00 0.00 N ATOM 471 CA THR A 31 -6.549 -6.813 -1.293 1.00 0.00 C ATOM 472 C THR A 31 -6.189 -6.275 -2.670 1.00 0.00 C ATOM 473 O THR A 31 -5.311 -5.421 -2.801 1.00 0.00 O ATOM 474 CB THR A 31 -7.476 -5.841 -0.569 1.00 0.00 C ATOM 475 OG1 THR A 31 -7.709 -6.270 0.760 1.00 0.00 O ATOM 476 CG2 THR A 31 -8.827 -5.679 -1.230 1.00 0.00 C ATOM 0 H THR A 31 -5.274 -6.429 0.321 1.00 0.00 H new ATOM 0 HA THR A 31 -7.065 -7.766 -1.413 1.00 0.00 H new ATOM 0 HB THR A 31 -6.958 -4.882 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.869 -6.245 1.264 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.430 -4.973 -0.658 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.693 -5.303 -2.244 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.333 -6.644 -1.264 1.00 0.00 H new ATOM 484 N GLY A 32 -6.847 -6.792 -3.697 1.00 0.00 N ATOM 485 CA GLY A 32 -6.559 -6.369 -5.048 1.00 0.00 C ATOM 486 C GLY A 32 -5.384 -7.135 -5.623 1.00 0.00 C ATOM 487 O GLY A 32 -5.193 -7.191 -6.840 1.00 0.00 O ATOM 0 H GLY A 32 -7.577 -7.499 -3.616 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.438 -6.521 -5.675 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.341 -5.301 -5.059 1.00 0.00 H new ATOM 491 N ARG A 33 -4.602 -7.734 -4.729 1.00 0.00 N ATOM 492 CA ARG A 33 -3.435 -8.517 -5.100 1.00 0.00 C ATOM 493 C ARG A 33 -3.745 -10.004 -5.033 1.00 0.00 C ATOM 494 O ARG A 33 -3.821 -10.578 -3.945 1.00 0.00 O ATOM 495 CB ARG A 33 -2.275 -8.216 -4.149 1.00 0.00 C ATOM 496 CG ARG A 33 -1.899 -6.747 -4.060 1.00 0.00 C ATOM 497 CD ARG A 33 -1.545 -6.146 -5.408 1.00 0.00 C ATOM 498 NE ARG A 33 -0.488 -6.886 -6.091 1.00 0.00 N ATOM 499 CZ ARG A 33 0.207 -6.399 -7.109 1.00 0.00 C ATOM 500 NH1 ARG A 33 0.031 -5.141 -7.496 1.00 0.00 N ATOM 501 NH2 ARG A 33 1.079 -7.173 -7.731 1.00 0.00 N ATOM 0 H ARG A 33 -4.764 -7.687 -3.723 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.160 -8.248 -6.120 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.537 -8.572 -3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.401 -8.783 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.730 -6.190 -3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.052 -6.634 -3.384 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.435 -6.125 -6.038 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.229 -5.112 -5.269 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.273 -7.829 -5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.640 -4.547 -7.009 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.567 -4.769 -8.280 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.213 -8.137 -7.427 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.618 -6.806 -8.515 1.00 0.00 H new ATOM 515 N SER A 34 -3.891 -10.644 -6.181 1.00 0.00 N ATOM 516 CA SER A 34 -4.163 -12.076 -6.201 1.00 0.00 C ATOM 517 C SER A 34 -2.879 -12.861 -5.971 1.00 0.00 C ATOM 518 O SER A 34 -2.872 -14.093 -6.002 1.00 0.00 O ATOM 519 CB SER A 34 -4.811 -12.486 -7.521 1.00 0.00 C ATOM 520 OG SER A 34 -6.089 -11.885 -7.661 1.00 0.00 O ATOM 0 H SER A 34 -3.828 -10.205 -7.100 1.00 0.00 H new ATOM 0 HA SER A 34 -4.860 -12.304 -5.395 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.172 -12.190 -8.353 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.907 -13.571 -7.563 1.00 0.00 H new ATOM 0 HG SER A 34 -6.487 -12.158 -8.514 1.00 0.00 H new ATOM 526 N ASP A 35 -1.795 -12.132 -5.736 1.00 0.00 N ATOM 527 CA ASP A 35 -0.497 -12.725 -5.493 1.00 0.00 C ATOM 528 C ASP A 35 -0.251 -12.908 -4.007 1.00 0.00 C ATOM 529 O ASP A 35 0.729 -13.524 -3.594 1.00 0.00 O ATOM 530 CB ASP A 35 0.604 -11.853 -6.074 1.00 0.00 C ATOM 531 CG ASP A 35 0.106 -10.769 -7.005 1.00 0.00 C ATOM 532 OD1 ASP A 35 -0.332 -11.092 -8.124 1.00 0.00 O ATOM 533 OD2 ASP A 35 0.139 -9.590 -6.606 1.00 0.00 O ATOM 0 H ASP A 35 -1.797 -11.112 -5.710 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.486 -13.701 -5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.156 -11.390 -5.256 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.308 -12.486 -6.614 1.00 0.00 H new ATOM 538 N GLY A 36 -1.147 -12.352 -3.218 1.00 0.00 N ATOM 539 CA GLY A 36 -1.032 -12.431 -1.777 1.00 0.00 C ATOM 540 C GLY A 36 0.041 -11.508 -1.240 1.00 0.00 C ATOM 541 O GLY A 36 0.566 -11.727 -0.151 1.00 0.00 O ATOM 0 H GLY A 36 -1.964 -11.840 -3.551 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.989 -12.176 -1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -0.805 -13.457 -1.488 1.00 0.00 H new ATOM 545 N PHE A 37 0.372 -10.466 -2.003 1.00 0.00 N ATOM 546 CA PHE A 37 1.391 -9.514 -1.574 1.00 0.00 C ATOM 547 C PHE A 37 0.762 -8.353 -0.813 1.00 0.00 C ATOM 548 O PHE A 37 -0.176 -7.716 -1.300 1.00 0.00 O ATOM 549 CB PHE A 37 2.188 -8.973 -2.767 1.00 0.00 C ATOM 550 CG PHE A 37 3.230 -9.918 -3.291 1.00 0.00 C ATOM 551 CD1 PHE A 37 4.189 -10.454 -2.447 1.00 0.00 C ATOM 552 CD2 PHE A 37 3.260 -10.256 -4.631 1.00 0.00 C ATOM 553 CE1 PHE A 37 5.157 -11.312 -2.934 1.00 0.00 C ATOM 554 CE2 PHE A 37 4.223 -11.113 -5.125 1.00 0.00 C ATOM 555 CZ PHE A 37 5.175 -11.642 -4.275 1.00 0.00 C ATOM 0 H PHE A 37 -0.046 -10.263 -2.911 1.00 0.00 H new ATOM 0 HA PHE A 37 2.074 -10.048 -0.913 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.495 -8.731 -3.573 1.00 0.00 H new ATOM 0 HB3 PHE A 37 2.673 -8.042 -2.473 1.00 0.00 H new ATOM 0 HD1 PHE A 37 4.180 -10.199 -1.398 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.520 -9.844 -5.301 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.899 -11.724 -2.266 1.00 0.00 H new ATOM 0 HE2 PHE A 37 4.232 -11.369 -6.174 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.931 -12.312 -4.658 1.00 0.00 H new ATOM 565 N LEU A 38 1.289 -8.070 0.373 1.00 0.00 N ATOM 566 CA LEU A 38 0.790 -6.981 1.187 1.00 0.00 C ATOM 567 C LEU A 38 1.334 -5.654 0.676 1.00 0.00 C ATOM 568 O LEU A 38 2.525 -5.525 0.383 1.00 0.00 O ATOM 569 CB LEU A 38 1.133 -7.175 2.683 1.00 0.00 C ATOM 570 CG LEU A 38 2.361 -8.043 3.058 1.00 0.00 C ATOM 571 CD1 LEU A 38 2.108 -9.520 2.800 1.00 0.00 C ATOM 572 CD2 LEU A 38 3.610 -7.594 2.327 1.00 0.00 C ATOM 0 H LEU A 38 2.065 -8.585 0.789 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.297 -6.974 1.105 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.281 -6.187 3.119 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.260 -7.610 3.169 1.00 0.00 H new ATOM 0 HG LEU A 38 2.522 -7.905 4.127 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.993 -10.094 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.259 -9.853 3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.891 -9.673 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.449 -8.227 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.450 -7.673 1.252 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.831 -6.558 2.586 1.00 0.00 H new ATOM 584 N TRP A 39 0.462 -4.672 0.552 1.00 0.00 N ATOM 585 CA TRP A 39 0.867 -3.370 0.058 1.00 0.00 C ATOM 586 C TRP A 39 0.187 -2.254 0.836 1.00 0.00 C ATOM 587 O TRP A 39 -0.707 -2.497 1.650 1.00 0.00 O ATOM 588 CB TRP A 39 0.539 -3.232 -1.440 1.00 0.00 C ATOM 589 CG TRP A 39 -0.930 -3.267 -1.744 1.00 0.00 C ATOM 590 CD1 TRP A 39 -1.724 -4.372 -1.848 1.00 0.00 C ATOM 591 CD2 TRP A 39 -1.788 -2.140 -1.960 1.00 0.00 C ATOM 592 NE1 TRP A 39 -3.013 -4.002 -2.126 1.00 0.00 N ATOM 593 CE2 TRP A 39 -3.080 -2.640 -2.197 1.00 0.00 C ATOM 594 CE3 TRP A 39 -1.594 -0.757 -1.977 1.00 0.00 C ATOM 595 CZ2 TRP A 39 -4.161 -1.806 -2.448 1.00 0.00 C ATOM 596 CZ3 TRP A 39 -2.670 0.066 -2.228 1.00 0.00 C ATOM 597 CH2 TRP A 39 -3.940 -0.463 -2.458 1.00 0.00 C ATOM 0 H TRP A 39 -0.528 -4.750 0.786 1.00 0.00 H new ATOM 0 HA TRP A 39 1.945 -3.285 0.197 1.00 0.00 H new ATOM 0 HB2 TRP A 39 0.955 -2.294 -1.808 1.00 0.00 H new ATOM 0 HB3 TRP A 39 1.033 -4.036 -1.986 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.385 -5.390 -1.728 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -3.797 -4.641 -2.259 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -0.615 -0.339 -1.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -5.146 -2.210 -2.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -2.528 1.136 -2.247 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -4.765 0.207 -2.648 1.00 0.00 H new ATOM 608 N CYS A 40 0.610 -1.032 0.569 1.00 0.00 N ATOM 609 CA CYS A 40 0.051 0.143 1.211 1.00 0.00 C ATOM 610 C CYS A 40 0.219 1.328 0.276 1.00 0.00 C ATOM 611 O CYS A 40 0.954 1.243 -0.708 1.00 0.00 O ATOM 612 CB CYS A 40 0.760 0.417 2.539 1.00 0.00 C ATOM 613 SG CYS A 40 2.448 1.077 2.354 1.00 0.00 S ATOM 0 H CYS A 40 1.352 -0.826 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.006 -0.022 1.421 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.166 1.124 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.803 -0.508 3.114 1.00 0.00 H new ATOM 618 N SER A 41 -0.443 2.429 0.568 1.00 0.00 N ATOM 619 CA SER A 41 -0.317 3.603 -0.272 1.00 0.00 C ATOM 620 C SER A 41 0.384 4.715 0.490 1.00 0.00 C ATOM 621 O SER A 41 0.448 4.690 1.716 1.00 0.00 O ATOM 622 CB SER A 41 -1.688 4.072 -0.764 1.00 0.00 C ATOM 623 OG SER A 41 -1.566 5.142 -1.684 1.00 0.00 O ATOM 0 H SER A 41 -1.065 2.536 1.369 1.00 0.00 H new ATOM 0 HA SER A 41 0.282 3.341 -1.144 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.211 3.241 -1.237 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.293 4.387 0.086 1.00 0.00 H new ATOM 0 HG SER A 41 -0.888 4.920 -2.356 1.00 0.00 H new ATOM 629 N THR A 42 0.891 5.684 -0.245 1.00 0.00 N ATOM 630 CA THR A 42 1.579 6.824 0.342 1.00 0.00 C ATOM 631 C THR A 42 0.768 8.083 0.048 1.00 0.00 C ATOM 632 O THR A 42 1.220 9.212 0.235 1.00 0.00 O ATOM 633 CB THR A 42 3.004 6.907 -0.223 1.00 0.00 C ATOM 634 OG1 THR A 42 3.638 5.644 -0.112 1.00 0.00 O ATOM 635 CG2 THR A 42 3.900 7.911 0.474 1.00 0.00 C ATOM 0 H THR A 42 0.840 5.707 -1.263 1.00 0.00 H new ATOM 0 HA THR A 42 1.664 6.717 1.423 1.00 0.00 H new ATOM 0 HB THR A 42 2.878 7.229 -1.257 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.806 5.444 0.833 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.886 7.902 0.010 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.467 8.907 0.387 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.992 7.646 1.527 1.00 0.00 H new ATOM 643 N THR A 43 -0.454 7.853 -0.411 1.00 0.00 N ATOM 644 CA THR A 43 -1.383 8.920 -0.743 1.00 0.00 C ATOM 645 C THR A 43 -2.734 8.662 -0.076 1.00 0.00 C ATOM 646 O THR A 43 -2.900 7.666 0.635 1.00 0.00 O ATOM 647 CB THR A 43 -1.543 9.007 -2.266 1.00 0.00 C ATOM 648 OG1 THR A 43 -1.626 7.710 -2.842 1.00 0.00 O ATOM 649 CG2 THR A 43 -0.407 9.736 -2.948 1.00 0.00 C ATOM 0 H THR A 43 -0.829 6.917 -0.564 1.00 0.00 H new ATOM 0 HA THR A 43 -0.992 9.869 -0.375 1.00 0.00 H new ATOM 0 HB THR A 43 -2.463 9.569 -2.424 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.730 7.043 -2.132 1.00 0.00 H new ATOM 0 HG21 THR A 43 -0.584 9.761 -4.023 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.348 10.755 -2.566 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.531 9.218 -2.747 1.00 0.00 H new ATOM 657 N TYR A 44 -3.697 9.546 -0.311 1.00 0.00 N ATOM 658 CA TYR A 44 -5.030 9.387 0.259 1.00 0.00 C ATOM 659 C TYR A 44 -5.822 8.365 -0.546 1.00 0.00 C ATOM 660 O TYR A 44 -5.969 7.214 -0.134 1.00 0.00 O ATOM 661 CB TYR A 44 -5.771 10.720 0.290 1.00 0.00 C ATOM 662 CG TYR A 44 -5.273 11.680 1.347 1.00 0.00 C ATOM 663 CD1 TYR A 44 -5.286 11.329 2.690 1.00 0.00 C ATOM 664 CD2 TYR A 44 -4.799 12.941 1.003 1.00 0.00 C ATOM 665 CE1 TYR A 44 -4.839 12.202 3.657 1.00 0.00 C ATOM 666 CE2 TYR A 44 -4.349 13.819 1.969 1.00 0.00 C ATOM 667 CZ TYR A 44 -4.374 13.447 3.292 1.00 0.00 C ATOM 668 OH TYR A 44 -3.925 14.315 4.256 1.00 0.00 O ATOM 0 H TYR A 44 -3.581 10.377 -0.890 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.925 9.031 1.284 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.683 11.195 -0.687 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.831 10.530 0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.653 10.356 2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.783 13.238 -0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.853 11.912 4.697 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.979 14.794 1.686 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.630 15.149 3.834 1.00 0.00 H new ATOM 678 N ASN A 45 -6.315 8.785 -1.705 1.00 0.00 N ATOM 679 CA ASN A 45 -7.073 7.899 -2.575 1.00 0.00 C ATOM 680 C ASN A 45 -6.099 7.205 -3.528 1.00 0.00 C ATOM 681 O ASN A 45 -5.570 7.826 -4.448 1.00 0.00 O ATOM 682 CB ASN A 45 -8.138 8.707 -3.341 1.00 0.00 C ATOM 683 CG ASN A 45 -9.134 7.892 -4.116 1.00 0.00 C ATOM 684 OD1 ASN A 45 -10.163 8.418 -4.545 1.00 0.00 O ATOM 685 ND2 ASN A 45 -8.856 6.635 -4.352 1.00 0.00 N ATOM 0 H ASN A 45 -6.203 9.734 -2.063 1.00 0.00 H new ATOM 0 HA ASN A 45 -7.594 7.140 -1.992 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -8.680 9.329 -2.628 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.631 9.381 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.498 6.065 -4.903 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.997 6.225 -3.985 1.00 0.00 H new ATOM 692 N PHE A 46 -5.841 5.930 -3.279 1.00 0.00 N ATOM 693 CA PHE A 46 -4.895 5.159 -4.088 1.00 0.00 C ATOM 694 C PHE A 46 -5.270 5.100 -5.571 1.00 0.00 C ATOM 695 O PHE A 46 -4.395 5.082 -6.433 1.00 0.00 O ATOM 696 CB PHE A 46 -4.767 3.741 -3.532 1.00 0.00 C ATOM 697 CG PHE A 46 -4.013 2.814 -4.452 1.00 0.00 C ATOM 698 CD1 PHE A 46 -2.653 2.987 -4.679 1.00 0.00 C ATOM 699 CD2 PHE A 46 -4.664 1.780 -5.109 1.00 0.00 C ATOM 700 CE1 PHE A 46 -1.970 2.147 -5.534 1.00 0.00 C ATOM 701 CE2 PHE A 46 -3.978 0.939 -5.964 1.00 0.00 C ATOM 702 CZ PHE A 46 -2.632 1.123 -6.175 1.00 0.00 C ATOM 0 H PHE A 46 -6.273 5.401 -2.521 1.00 0.00 H new ATOM 0 HA PHE A 46 -3.939 5.679 -4.026 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -4.260 3.779 -2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -5.763 3.336 -3.353 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.125 3.787 -4.181 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.722 1.630 -4.950 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.913 2.293 -5.701 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.499 0.137 -6.466 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.094 0.466 -6.842 1.00 0.00 H new ATOM 712 N GLU A 47 -6.557 5.031 -5.868 1.00 0.00 N ATOM 713 CA GLU A 47 -7.012 4.923 -7.251 1.00 0.00 C ATOM 714 C GLU A 47 -6.615 6.126 -8.115 1.00 0.00 C ATOM 715 O GLU A 47 -6.126 5.950 -9.232 1.00 0.00 O ATOM 716 CB GLU A 47 -8.525 4.738 -7.291 1.00 0.00 C ATOM 717 CG GLU A 47 -9.008 4.002 -8.530 1.00 0.00 C ATOM 718 CD GLU A 47 -10.500 3.792 -8.532 1.00 0.00 C ATOM 719 OE1 GLU A 47 -11.169 4.295 -7.612 1.00 0.00 O ATOM 720 OE2 GLU A 47 -11.002 3.122 -9.452 1.00 0.00 O ATOM 0 H GLU A 47 -7.306 5.047 -5.175 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.513 4.051 -7.674 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.840 4.188 -6.404 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -9.005 5.716 -7.247 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.723 4.566 -9.418 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.508 3.035 -8.592 1.00 0.00 H new ATOM 727 N LYS A 48 -6.851 7.341 -7.626 1.00 0.00 N ATOM 728 CA LYS A 48 -6.536 8.538 -8.406 1.00 0.00 C ATOM 729 C LYS A 48 -5.028 8.769 -8.562 1.00 0.00 C ATOM 730 O LYS A 48 -4.563 9.100 -9.654 1.00 0.00 O ATOM 731 CB LYS A 48 -7.179 9.783 -7.790 1.00 0.00 C ATOM 732 CG LYS A 48 -6.833 9.999 -6.328 1.00 0.00 C ATOM 733 CD LYS A 48 -6.960 11.456 -5.931 1.00 0.00 C ATOM 734 CE LYS A 48 -5.903 12.313 -6.621 1.00 0.00 C ATOM 735 NZ LYS A 48 -5.939 13.729 -6.165 1.00 0.00 N ATOM 0 H LYS A 48 -7.253 7.523 -6.707 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.950 8.364 -9.399 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.868 10.659 -8.359 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.262 9.706 -7.889 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.491 9.393 -5.705 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.815 9.658 -6.141 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.954 11.821 -6.191 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.859 11.551 -4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.915 11.895 -6.425 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.056 12.277 -7.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.204 14.272 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -6.872 14.138 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.766 13.768 -5.140 1.00 0.00 H new ATOM 749 N ASP A 49 -4.270 8.621 -7.477 1.00 0.00 N ATOM 750 CA ASP A 49 -2.827 8.849 -7.527 1.00 0.00 C ATOM 751 C ASP A 49 -2.092 7.633 -8.080 1.00 0.00 C ATOM 752 O ASP A 49 -1.393 7.729 -9.087 1.00 0.00 O ATOM 753 CB ASP A 49 -2.296 9.227 -6.141 1.00 0.00 C ATOM 754 CG ASP A 49 -2.802 10.579 -5.684 1.00 0.00 C ATOM 755 OD1 ASP A 49 -2.500 11.583 -6.357 1.00 0.00 O ATOM 756 OD2 ASP A 49 -3.516 10.642 -4.663 1.00 0.00 O ATOM 0 H ASP A 49 -4.626 8.347 -6.561 1.00 0.00 H new ATOM 0 HA ASP A 49 -2.640 9.681 -8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -2.594 8.466 -5.420 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.206 9.237 -6.161 1.00 0.00 H new ATOM 761 N GLY A 50 -2.271 6.489 -7.442 1.00 0.00 N ATOM 762 CA GLY A 50 -1.639 5.274 -7.913 1.00 0.00 C ATOM 763 C GLY A 50 -0.305 4.975 -7.256 1.00 0.00 C ATOM 764 O GLY A 50 0.370 4.024 -7.646 1.00 0.00 O ATOM 0 H GLY A 50 -2.843 6.378 -6.605 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -2.313 4.436 -7.739 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -1.493 5.347 -8.991 1.00 0.00 H new ATOM 768 N LYS A 51 0.084 5.770 -6.262 1.00 0.00 N ATOM 769 CA LYS A 51 1.351 5.550 -5.572 1.00 0.00 C ATOM 770 C LYS A 51 1.216 4.440 -4.536 1.00 0.00 C ATOM 771 O LYS A 51 0.379 4.524 -3.631 1.00 0.00 O ATOM 772 CB LYS A 51 1.808 6.839 -4.949 1.00 0.00 C ATOM 773 CG LYS A 51 1.949 7.912 -5.999 1.00 0.00 C ATOM 774 CD LYS A 51 2.486 9.182 -5.420 1.00 0.00 C ATOM 775 CE LYS A 51 4.001 9.161 -5.297 1.00 0.00 C ATOM 776 NZ LYS A 51 4.513 10.391 -4.639 1.00 0.00 N ATOM 0 H LYS A 51 -0.455 6.565 -5.919 1.00 0.00 H new ATOM 0 HA LYS A 51 2.105 5.226 -6.290 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.093 7.156 -4.190 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.762 6.688 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.613 7.563 -6.790 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.979 8.102 -6.458 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.186 10.021 -6.048 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.045 9.346 -4.437 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.308 8.286 -4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 51 4.446 9.065 -6.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 5.550 10.343 -4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.241 11.224 -5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.107 10.469 -3.685 1.00 0.00 H new ATOM 790 N TYR A 52 2.012 3.384 -4.688 1.00 0.00 N ATOM 791 CA TYR A 52 1.951 2.245 -3.788 1.00 0.00 C ATOM 792 C TYR A 52 3.291 1.538 -3.711 1.00 0.00 C ATOM 793 O TYR A 52 4.242 1.878 -4.419 1.00 0.00 O ATOM 794 CB TYR A 52 0.904 1.252 -4.305 1.00 0.00 C ATOM 795 CG TYR A 52 1.331 0.550 -5.581 1.00 0.00 C ATOM 796 CD1 TYR A 52 1.112 1.130 -6.823 1.00 0.00 C ATOM 797 CD2 TYR A 52 1.989 -0.674 -5.540 1.00 0.00 C ATOM 798 CE1 TYR A 52 1.528 0.509 -7.983 1.00 0.00 C ATOM 799 CE2 TYR A 52 2.411 -1.298 -6.695 1.00 0.00 C ATOM 800 CZ TYR A 52 2.178 -0.703 -7.914 1.00 0.00 C ATOM 801 OH TYR A 52 2.596 -1.315 -9.072 1.00 0.00 O ATOM 0 H TYR A 52 2.707 3.298 -5.429 1.00 0.00 H new ATOM 0 HA TYR A 52 1.685 2.607 -2.795 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.707 0.506 -3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.033 1.780 -4.484 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.608 2.083 -6.882 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.173 -1.145 -4.586 1.00 0.00 H new ATOM 0 HE1 TYR A 52 1.344 0.972 -8.941 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.922 -2.248 -6.643 1.00 0.00 H new ATOM 0 HH TYR A 52 3.039 -2.162 -8.853 1.00 0.00 H new ATOM 811 N GLY A 53 3.331 0.523 -2.876 1.00 0.00 N ATOM 812 CA GLY A 53 4.511 -0.271 -2.720 1.00 0.00 C ATOM 813 C GLY A 53 4.257 -1.437 -1.805 1.00 0.00 C ATOM 814 O GLY A 53 3.271 -1.443 -1.066 1.00 0.00 O ATOM 0 H GLY A 53 2.546 0.233 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 53 4.842 -0.633 -3.693 1.00 0.00 H new ATOM 0 HA3 GLY A 53 5.317 0.343 -2.318 1.00 0.00 H new ATOM 818 N PHE A 54 5.121 -2.432 -1.854 1.00 0.00 N ATOM 819 CA PHE A 54 4.944 -3.602 -1.019 1.00 0.00 C ATOM 820 C PHE A 54 5.723 -3.460 0.276 1.00 0.00 C ATOM 821 O PHE A 54 6.883 -3.046 0.274 1.00 0.00 O ATOM 822 CB PHE A 54 5.350 -4.863 -1.772 1.00 0.00 C ATOM 823 CG PHE A 54 4.548 -5.069 -3.026 1.00 0.00 C ATOM 824 CD1 PHE A 54 3.170 -5.208 -2.965 1.00 0.00 C ATOM 825 CD2 PHE A 54 5.165 -5.110 -4.265 1.00 0.00 C ATOM 826 CE1 PHE A 54 2.425 -5.381 -4.113 1.00 0.00 C ATOM 827 CE2 PHE A 54 4.423 -5.285 -5.417 1.00 0.00 C ATOM 828 CZ PHE A 54 3.053 -5.421 -5.341 1.00 0.00 C ATOM 0 H PHE A 54 5.944 -2.454 -2.456 1.00 0.00 H new ATOM 0 HA PHE A 54 3.888 -3.689 -0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 54 6.408 -4.805 -2.027 1.00 0.00 H new ATOM 0 HB3 PHE A 54 5.226 -5.727 -1.120 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.673 -5.180 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 54 6.238 -5.004 -4.331 1.00 0.00 H new ATOM 0 HE1 PHE A 54 1.352 -5.485 -4.051 1.00 0.00 H new ATOM 0 HE2 PHE A 54 4.916 -5.315 -6.377 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.472 -5.559 -6.241 1.00 0.00 H new ATOM 838 N CYS A 55 5.064 -3.785 1.378 1.00 0.00 N ATOM 839 CA CYS A 55 5.671 -3.679 2.696 1.00 0.00 C ATOM 840 C CYS A 55 6.635 -4.833 2.949 1.00 0.00 C ATOM 841 O CYS A 55 6.227 -5.993 3.014 1.00 0.00 O ATOM 842 CB CYS A 55 4.576 -3.656 3.761 1.00 0.00 C ATOM 843 SG CYS A 55 3.148 -2.607 3.318 1.00 0.00 S ATOM 0 H CYS A 55 4.103 -4.126 1.385 1.00 0.00 H new ATOM 0 HA CYS A 55 6.242 -2.752 2.745 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.228 -4.674 3.935 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.001 -3.300 4.699 1.00 0.00 H new ATOM 848 N PRO A 56 7.936 -4.532 3.096 1.00 0.00 N ATOM 849 CA PRO A 56 8.957 -5.551 3.339 1.00 0.00 C ATOM 850 C PRO A 56 9.000 -5.996 4.798 1.00 0.00 C ATOM 851 O PRO A 56 10.000 -5.796 5.492 1.00 0.00 O ATOM 852 CB PRO A 56 10.248 -4.839 2.953 1.00 0.00 C ATOM 853 CG PRO A 56 9.992 -3.398 3.246 1.00 0.00 C ATOM 854 CD PRO A 56 8.513 -3.176 3.040 1.00 0.00 C ATOM 0 HA PRO A 56 8.771 -6.466 2.776 1.00 0.00 H new ATOM 0 HB2 PRO A 56 11.094 -5.215 3.528 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.485 -4.992 1.900 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.283 -3.152 4.267 1.00 0.00 H new ATOM 0 HG3 PRO A 56 10.576 -2.758 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 56 8.095 -2.532 3.814 1.00 0.00 H new ATOM 0 HD3 PRO A 56 8.311 -2.696 2.082 1.00 0.00 H new ATOM 862 N HIS A 57 7.910 -6.599 5.261 1.00 0.00 N ATOM 863 CA HIS A 57 7.831 -7.067 6.636 1.00 0.00 C ATOM 864 C HIS A 57 8.503 -8.429 6.746 1.00 0.00 C ATOM 865 O HIS A 57 9.685 -8.519 7.074 1.00 0.00 O ATOM 866 CB HIS A 57 6.374 -7.140 7.100 1.00 0.00 C ATOM 867 CG HIS A 57 6.200 -6.933 8.574 1.00 0.00 C ATOM 868 ND1 HIS A 57 4.985 -7.060 9.209 1.00 0.00 N ATOM 869 CD2 HIS A 57 7.091 -6.588 9.538 1.00 0.00 C ATOM 870 CE1 HIS A 57 5.132 -6.802 10.496 1.00 0.00 C ATOM 871 NE2 HIS A 57 6.400 -6.512 10.720 1.00 0.00 N ATOM 0 H HIS A 57 7.073 -6.774 4.705 1.00 0.00 H new ATOM 0 HA HIS A 57 8.350 -6.361 7.284 1.00 0.00 H new ATOM 0 HB2 HIS A 57 5.794 -6.388 6.565 1.00 0.00 H new ATOM 0 HB3 HIS A 57 5.964 -8.112 6.828 1.00 0.00 H new ATOM 0 HD2 HIS A 57 8.147 -6.407 9.400 1.00 0.00 H new ATOM 0 HE1 HIS A 57 4.348 -6.825 11.239 1.00 0.00 H new ATOM 0 HE2 HIS A 57 6.801 -6.270 11.626 1.00 0.00 H new ATOM 879 N GLU A 58 7.760 -9.483 6.446 1.00 0.00 N ATOM 880 CA GLU A 58 8.303 -10.829 6.489 1.00 0.00 C ATOM 881 C GLU A 58 8.690 -11.278 5.084 1.00 0.00 C ATOM 882 O GLU A 58 8.172 -10.752 4.097 1.00 0.00 O ATOM 883 CB GLU A 58 7.295 -11.810 7.103 1.00 0.00 C ATOM 884 CG GLU A 58 5.923 -11.829 6.434 1.00 0.00 C ATOM 885 CD GLU A 58 5.027 -10.708 6.901 1.00 0.00 C ATOM 886 OE1 GLU A 58 4.786 -10.614 8.119 1.00 0.00 O ATOM 887 OE2 GLU A 58 4.558 -9.926 6.053 1.00 0.00 O ATOM 0 H GLU A 58 6.779 -9.431 6.170 1.00 0.00 H new ATOM 0 HA GLU A 58 9.192 -10.821 7.119 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.717 -12.814 7.061 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.165 -11.562 8.157 1.00 0.00 H new ATOM 0 HG2 GLU A 58 6.050 -11.760 5.354 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.438 -12.784 6.637 1.00 0.00 H new ATOM 894 N ALA A 59 9.598 -12.243 4.990 1.00 0.00 N ATOM 895 CA ALA A 59 10.037 -12.745 3.695 1.00 0.00 C ATOM 896 C ALA A 59 9.214 -13.957 3.281 1.00 0.00 C ATOM 897 O ALA A 59 9.035 -14.862 4.118 1.00 0.00 O ATOM 898 CB ALA A 59 11.516 -13.094 3.736 1.00 0.00 C ATOM 0 H ALA A 59 10.042 -12.691 5.792 1.00 0.00 H new ATOM 0 HA ALA A 59 9.886 -11.961 2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.829 -13.468 2.761 1.00 0.00 H new ATOM 0 HB2 ALA A 59 12.093 -12.204 3.986 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.688 -13.861 4.491 1.00 0.00 H new TER 904 ALA A 59