USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 5 SER OG : rot 21:sc= 0.508 USER MOD Single : A 6 GLN : amide:sc= -0.0945 X(o=-0.094,f=0) USER MOD Single : A 15 TYR OH : rot -175:sc= -0.861 USER MOD Single : A 16 SER OG : rot -170:sc= 0.0208 USER MOD Single : A 17 GLN : amide:sc= -0.227 K(o=-0.23,f=-2.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -139:sc= -0.341 (180deg=-1.98!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.177 K(o=-0.18,f=-1.8!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 28:sc= -0.497 USER MOD Single : A 38 GLN : amide:sc= 0.0116 X(o=0.012,f=-0.34) USER MOD Single : A 39 ASN : amide:sc= -0.603 K(o=-0.6,f=-2.6!) USER MOD Single : A 42 SER OG : rot 35:sc= 1.18 USER MOD Single : A 43 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0038) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -4.331 -8.570 -12.921 1.00 0.00 N ATOM 2 CA SER A 5 -4.020 -8.977 -11.526 1.00 0.00 C ATOM 3 C SER A 5 -5.085 -9.919 -10.976 1.00 0.00 C ATOM 4 O SER A 5 -6.081 -9.480 -10.402 1.00 0.00 O ATOM 5 CB SER A 5 -3.930 -7.718 -10.660 1.00 0.00 C ATOM 6 OG SER A 5 -3.300 -6.659 -11.361 1.00 0.00 O ATOM 0 HA SER A 5 -3.070 -9.512 -11.512 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.930 -7.411 -10.354 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.372 -7.938 -9.750 1.00 0.00 H new ATOM 0 HG SER A 5 -3.357 -6.825 -12.325 1.00 0.00 H new ATOM 14 N GLN A 6 -4.870 -11.219 -11.157 1.00 0.00 N ATOM 15 CA GLN A 6 -5.812 -12.224 -10.680 1.00 0.00 C ATOM 16 C GLN A 6 -5.812 -12.287 -9.156 1.00 0.00 C ATOM 17 O GLN A 6 -4.765 -12.461 -8.533 1.00 0.00 O ATOM 18 CB GLN A 6 -5.466 -13.598 -11.259 1.00 0.00 C ATOM 19 CG GLN A 6 -5.433 -13.625 -12.780 1.00 0.00 C ATOM 20 CD GLN A 6 -4.108 -14.118 -13.327 1.00 0.00 C ATOM 21 OE1 GLN A 6 -3.488 -13.465 -14.167 1.00 0.00 O ATOM 22 NE2 GLN A 6 -3.663 -15.276 -12.852 1.00 0.00 N ATOM 0 H GLN A 6 -4.051 -11.600 -11.631 1.00 0.00 H new ATOM 0 HA GLN A 6 -6.809 -11.939 -11.016 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.494 -13.910 -10.877 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -6.196 -14.326 -10.906 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -6.234 -14.267 -13.145 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -5.629 -12.623 -13.162 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -4.208 -15.785 -12.156 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -2.776 -15.656 -13.183 1.00 0.00 H new ATOM 31 N GLY A 7 -6.992 -12.146 -8.563 1.00 0.00 N ATOM 32 CA GLY A 7 -7.105 -12.189 -7.117 1.00 0.00 C ATOM 33 C GLY A 7 -7.816 -10.974 -6.554 1.00 0.00 C ATOM 34 O GLY A 7 -8.969 -10.711 -6.894 1.00 0.00 O ATOM 0 H GLY A 7 -7.872 -12.003 -9.058 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.645 -13.090 -6.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.109 -12.258 -6.680 1.00 0.00 H new ATOM 38 N GLU A 8 -7.127 -10.234 -5.693 1.00 0.00 N ATOM 39 CA GLU A 8 -7.699 -9.039 -5.082 1.00 0.00 C ATOM 40 C GLU A 8 -6.666 -7.920 -4.998 1.00 0.00 C ATOM 41 O GLU A 8 -6.497 -7.292 -3.952 1.00 0.00 O ATOM 42 CB GLU A 8 -8.235 -9.366 -3.687 1.00 0.00 C ATOM 43 CG GLU A 8 -9.546 -10.135 -3.705 1.00 0.00 C ATOM 44 CD GLU A 8 -10.114 -10.354 -2.317 1.00 0.00 C ATOM 45 OE1 GLU A 8 -10.491 -9.355 -1.666 1.00 0.00 O ATOM 46 OE2 GLU A 8 -10.182 -11.521 -1.879 1.00 0.00 O ATOM 0 H GLU A 8 -6.171 -10.440 -5.402 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.522 -8.697 -5.709 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.489 -9.949 -3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.375 -8.437 -3.134 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.273 -9.592 -4.309 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.390 -11.101 -4.186 1.00 0.00 H new ATOM 53 N CYS A 9 -5.977 -7.674 -6.108 1.00 0.00 N ATOM 54 CA CYS A 9 -4.960 -6.629 -6.165 1.00 0.00 C ATOM 55 C CYS A 9 -3.812 -6.928 -5.194 1.00 0.00 C ATOM 56 O CYS A 9 -4.027 -7.042 -3.987 1.00 0.00 O ATOM 57 CB CYS A 9 -5.585 -5.267 -5.843 1.00 0.00 C ATOM 58 SG CYS A 9 -7.133 -4.925 -6.747 1.00 0.00 S ATOM 0 H CYS A 9 -6.105 -8.185 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.553 -6.603 -7.176 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.783 -5.214 -4.772 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.862 -4.484 -6.073 1.00 0.00 H new ATOM 63 N PRO A 10 -2.573 -7.059 -5.709 1.00 0.00 N ATOM 64 CA PRO A 10 -1.395 -7.346 -4.877 1.00 0.00 C ATOM 65 C PRO A 10 -0.978 -6.141 -4.038 1.00 0.00 C ATOM 66 O PRO A 10 -1.750 -5.202 -3.866 1.00 0.00 O ATOM 67 CB PRO A 10 -0.314 -7.687 -5.903 1.00 0.00 C ATOM 68 CG PRO A 10 -0.717 -6.955 -7.135 1.00 0.00 C ATOM 69 CD PRO A 10 -2.221 -6.941 -7.138 1.00 0.00 C ATOM 0 HA PRO A 10 -1.583 -8.143 -4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.671 -7.372 -5.560 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.261 -8.761 -6.080 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.318 -5.941 -7.134 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.330 -7.449 -8.026 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.612 -6.021 -7.573 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.628 -7.767 -7.721 1.00 0.00 H new ATOM 77 N GLU A 11 0.246 -6.168 -3.516 1.00 0.00 N ATOM 78 CA GLU A 11 0.751 -5.073 -2.700 1.00 0.00 C ATOM 79 C GLU A 11 0.783 -3.778 -3.498 1.00 0.00 C ATOM 80 O GLU A 11 0.464 -3.759 -4.686 1.00 0.00 O ATOM 81 CB GLU A 11 2.150 -5.399 -2.174 1.00 0.00 C ATOM 82 CG GLU A 11 2.453 -4.772 -0.822 1.00 0.00 C ATOM 83 CD GLU A 11 3.420 -5.602 0.000 1.00 0.00 C ATOM 84 OE1 GLU A 11 4.429 -6.072 -0.565 1.00 0.00 O ATOM 85 OE2 GLU A 11 3.168 -5.780 1.210 1.00 0.00 O ATOM 0 H GLU A 11 0.904 -6.937 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 11 0.078 -4.943 -1.853 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.257 -6.481 -2.096 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.890 -5.057 -2.898 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.871 -3.776 -0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.523 -4.647 -0.267 1.00 0.00 H new ATOM 92 N GLY A 12 1.161 -2.695 -2.832 1.00 0.00 N ATOM 93 CA GLY A 12 1.218 -1.402 -3.489 1.00 0.00 C ATOM 94 C GLY A 12 -0.066 -1.092 -4.228 1.00 0.00 C ATOM 95 O GLY A 12 -0.046 -0.587 -5.349 1.00 0.00 O ATOM 0 H GLY A 12 1.429 -2.688 -1.848 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.408 -0.625 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.054 -1.386 -4.189 1.00 0.00 H new ATOM 99 N ARG A 13 -1.189 -1.424 -3.597 1.00 0.00 N ATOM 100 CA ARG A 13 -2.501 -1.210 -4.194 1.00 0.00 C ATOM 101 C ARG A 13 -3.367 -0.258 -3.366 1.00 0.00 C ATOM 102 O ARG A 13 -2.938 0.280 -2.346 1.00 0.00 O ATOM 103 CB ARG A 13 -3.230 -2.543 -4.317 1.00 0.00 C ATOM 104 CG ARG A 13 -4.124 -2.828 -3.126 1.00 0.00 C ATOM 105 CD ARG A 13 -4.097 -4.295 -2.729 1.00 0.00 C ATOM 106 NE ARG A 13 -3.051 -4.573 -1.746 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.086 -5.591 -0.888 1.00 0.00 C ATOM 108 NH1 ARG A 13 -4.107 -6.441 -0.893 1.00 0.00 N ATOM 109 NH2 ARG A 13 -2.095 -5.761 -0.024 1.00 0.00 N ATOM 0 H ARG A 13 -1.215 -1.844 -2.668 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.339 -0.760 -5.174 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.831 -2.542 -5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.499 -3.345 -4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.806 -2.218 -2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.147 -2.536 -3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.066 -4.578 -2.318 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.935 -4.908 -3.615 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.245 -3.949 -1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.871 -6.316 -1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.127 -7.218 -0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.308 -5.113 -0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.120 -6.540 0.634 1.00 0.00 H new ATOM 123 N ALA A 14 -4.612 -0.118 -3.808 1.00 0.00 N ATOM 124 CA ALA A 14 -5.612 0.697 -3.124 1.00 0.00 C ATOM 125 C ALA A 14 -6.923 0.679 -3.895 1.00 0.00 C ATOM 126 O ALA A 14 -6.935 0.525 -5.117 1.00 0.00 O ATOM 127 CB ALA A 14 -5.131 2.126 -2.910 1.00 0.00 C ATOM 0 H ALA A 14 -4.959 -0.569 -4.655 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.776 0.262 -2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.905 2.698 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.225 2.118 -2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.918 2.586 -3.875 1.00 0.00 H new ATOM 133 N TYR A 15 -8.029 0.836 -3.177 1.00 0.00 N ATOM 134 CA TYR A 15 -9.350 0.840 -3.791 1.00 0.00 C ATOM 135 C TYR A 15 -10.062 2.155 -3.500 1.00 0.00 C ATOM 136 O TYR A 15 -10.145 2.584 -2.349 1.00 0.00 O ATOM 137 CB TYR A 15 -10.180 -0.336 -3.274 1.00 0.00 C ATOM 138 CG TYR A 15 -11.593 -0.374 -3.816 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.874 -0.974 -5.036 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.645 0.190 -3.104 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.164 -1.012 -5.532 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.936 0.156 -3.594 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.190 -0.445 -4.808 1.00 0.00 C ATOM 144 OH TYR A 15 -15.475 -0.481 -5.298 1.00 0.00 O ATOM 0 H TYR A 15 -8.036 0.963 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.233 0.736 -4.870 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.676 -1.267 -3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -10.220 -0.289 -2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.072 -1.418 -5.607 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.450 0.662 -2.153 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.366 -1.484 -6.482 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.743 0.598 -3.028 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.065 0.030 -4.706 1.00 0.00 H new ATOM 154 N SER A 16 -10.571 2.795 -4.545 1.00 0.00 N ATOM 155 CA SER A 16 -11.270 4.065 -4.388 1.00 0.00 C ATOM 156 C SER A 16 -12.781 3.856 -4.401 1.00 0.00 C ATOM 157 O SER A 16 -13.390 3.711 -5.461 1.00 0.00 O ATOM 158 CB SER A 16 -10.859 5.046 -5.490 1.00 0.00 C ATOM 159 OG SER A 16 -10.026 4.417 -6.452 1.00 0.00 O ATOM 0 H SER A 16 -10.514 2.458 -5.506 1.00 0.00 H new ATOM 0 HA SER A 16 -10.990 4.489 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.749 5.442 -5.979 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.334 5.893 -5.049 1.00 0.00 H new ATOM 0 HG SER A 16 -9.651 5.094 -7.053 1.00 0.00 H new ATOM 165 N GLN A 17 -13.379 3.837 -3.213 1.00 0.00 N ATOM 166 CA GLN A 17 -14.818 3.642 -3.081 1.00 0.00 C ATOM 167 C GLN A 17 -15.595 4.678 -3.888 1.00 0.00 C ATOM 168 O GLN A 17 -16.744 4.452 -4.265 1.00 0.00 O ATOM 169 CB GLN A 17 -15.231 3.709 -1.611 1.00 0.00 C ATOM 170 CG GLN A 17 -14.787 2.502 -0.800 1.00 0.00 C ATOM 171 CD GLN A 17 -14.194 2.887 0.541 1.00 0.00 C ATOM 172 OE1 GLN A 17 -14.230 4.052 0.937 1.00 0.00 O ATOM 173 NE2 GLN A 17 -13.643 1.907 1.249 1.00 0.00 N ATOM 0 H GLN A 17 -12.887 3.955 -2.327 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.057 2.655 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.811 4.611 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.316 3.798 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.640 1.843 -0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.050 1.937 -1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.635 0.955 0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.228 2.106 2.159 1.00 0.00 H new ATOM 182 N ASP A 18 -14.958 5.812 -4.150 1.00 0.00 N ATOM 183 CA ASP A 18 -15.590 6.880 -4.914 1.00 0.00 C ATOM 184 C ASP A 18 -15.931 6.399 -6.319 1.00 0.00 C ATOM 185 O ASP A 18 -17.084 6.469 -6.748 1.00 0.00 O ATOM 186 CB ASP A 18 -14.667 8.100 -4.987 1.00 0.00 C ATOM 187 CG ASP A 18 -14.632 8.876 -3.685 1.00 0.00 C ATOM 188 OD1 ASP A 18 -14.333 8.263 -2.639 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.902 10.095 -3.712 1.00 0.00 O ATOM 0 H ASP A 18 -14.006 6.016 -3.846 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.512 7.166 -4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.658 7.774 -5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.001 8.757 -5.790 1.00 0.00 H new ATOM 194 N LEU A 19 -14.922 5.907 -7.030 1.00 0.00 N ATOM 195 CA LEU A 19 -15.109 5.410 -8.382 1.00 0.00 C ATOM 196 C LEU A 19 -15.646 3.981 -8.369 1.00 0.00 C ATOM 197 O LEU A 19 -16.277 3.534 -9.326 1.00 0.00 O ATOM 198 CB LEU A 19 -13.792 5.462 -9.158 1.00 0.00 C ATOM 199 CG LEU A 19 -13.051 6.799 -9.086 1.00 0.00 C ATOM 200 CD1 LEU A 19 -11.890 6.712 -8.107 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.556 7.213 -10.464 1.00 0.00 C ATOM 0 H LEU A 19 -13.963 5.843 -6.688 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.839 6.051 -8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.134 4.679 -8.781 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.995 5.232 -10.204 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.747 7.558 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.374 7.671 -8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.268 6.463 -7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.195 5.939 -8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.032 8.166 -10.391 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.876 6.453 -10.850 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.405 7.317 -11.140 1.00 0.00 H new ATOM 213 N GLY A 20 -15.388 3.273 -7.276 1.00 0.00 N ATOM 214 CA GLY A 20 -15.849 1.903 -7.154 1.00 0.00 C ATOM 215 C GLY A 20 -15.026 0.940 -7.987 1.00 0.00 C ATOM 216 O GLY A 20 -15.572 0.173 -8.780 1.00 0.00 O ATOM 0 H GLY A 20 -14.868 3.623 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.808 1.601 -6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.893 1.845 -7.462 1.00 0.00 H new ATOM 220 N LYS A 21 -13.710 0.979 -7.806 1.00 0.00 N ATOM 221 CA LYS A 21 -12.813 0.100 -8.548 1.00 0.00 C ATOM 222 C LYS A 21 -11.438 0.052 -7.893 1.00 0.00 C ATOM 223 O LYS A 21 -11.010 1.015 -7.255 1.00 0.00 O ATOM 224 CB LYS A 21 -12.685 0.571 -9.999 1.00 0.00 C ATOM 225 CG LYS A 21 -12.144 1.985 -10.135 1.00 0.00 C ATOM 226 CD LYS A 21 -11.260 2.128 -11.364 1.00 0.00 C ATOM 227 CE LYS A 21 -12.075 2.074 -12.647 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.432 1.211 -13.678 1.00 0.00 N ATOM 0 H LYS A 21 -13.242 1.608 -7.154 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.237 -0.904 -8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.029 -0.113 -10.538 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.663 0.518 -10.477 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.974 2.689 -10.199 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.574 2.245 -9.243 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.718 3.073 -11.316 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.515 1.333 -11.372 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.073 1.695 -12.427 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.197 3.082 -13.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.018 1.201 -14.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.490 1.587 -13.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.339 0.242 -13.311 1.00 0.00 H new ATOM 242 N CYS A 22 -10.749 -1.073 -8.050 1.00 0.00 N ATOM 243 CA CYS A 22 -9.422 -1.239 -7.469 1.00 0.00 C ATOM 244 C CYS A 22 -8.340 -0.776 -8.439 1.00 0.00 C ATOM 245 O CYS A 22 -8.517 -0.818 -9.655 1.00 0.00 O ATOM 246 CB CYS A 22 -9.181 -2.700 -7.084 1.00 0.00 C ATOM 247 SG CYS A 22 -7.577 -3.002 -6.265 1.00 0.00 S ATOM 0 H CYS A 22 -11.086 -1.881 -8.573 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.373 -0.623 -6.571 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.982 -3.026 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.240 -3.315 -7.982 1.00 0.00 H new ATOM 252 N MET A 23 -7.218 -0.344 -7.880 1.00 0.00 N ATOM 253 CA MET A 23 -6.087 0.125 -8.670 1.00 0.00 C ATOM 254 C MET A 23 -4.791 -0.109 -7.900 1.00 0.00 C ATOM 255 O MET A 23 -4.765 -0.896 -6.954 1.00 0.00 O ATOM 256 CB MET A 23 -6.253 1.609 -9.039 1.00 0.00 C ATOM 257 CG MET A 23 -7.185 2.377 -8.123 1.00 0.00 C ATOM 258 SD MET A 23 -8.826 2.614 -8.833 1.00 0.00 S ATOM 259 CE MET A 23 -8.487 3.877 -10.057 1.00 0.00 C ATOM 0 H MET A 23 -7.066 -0.309 -6.872 1.00 0.00 H new ATOM 0 HA MET A 23 -6.047 -0.440 -9.601 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.273 2.087 -9.025 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.627 1.678 -10.060 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.277 1.844 -7.177 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.747 3.350 -7.900 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.294 4.610 -10.057 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.546 4.373 -9.817 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.414 3.418 -11.043 1.00 0.00 H new ATOM 269 N GLU A 24 -3.716 0.554 -8.307 1.00 0.00 N ATOM 270 CA GLU A 24 -2.430 0.376 -7.635 1.00 0.00 C ATOM 271 C GLU A 24 -1.952 1.647 -6.961 1.00 0.00 C ATOM 272 O GLU A 24 -1.962 2.720 -7.561 1.00 0.00 O ATOM 273 CB GLU A 24 -1.359 -0.086 -8.624 1.00 0.00 C ATOM 274 CG GLU A 24 -0.594 1.045 -9.280 1.00 0.00 C ATOM 275 CD GLU A 24 0.330 0.565 -10.383 1.00 0.00 C ATOM 276 OE1 GLU A 24 0.768 -0.602 -10.324 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.615 1.358 -11.304 1.00 0.00 O ATOM 0 H GLU A 24 -3.705 1.211 -9.087 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.587 -0.385 -6.870 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.654 -0.733 -8.103 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.832 -0.689 -9.400 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.301 1.765 -9.692 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.009 1.569 -8.524 1.00 0.00 H new ATOM 284 N CYS A 25 -1.482 1.515 -5.726 1.00 0.00 N ATOM 285 CA CYS A 25 -0.950 2.653 -4.999 1.00 0.00 C ATOM 286 C CYS A 25 0.147 3.300 -5.820 1.00 0.00 C ATOM 287 O CYS A 25 0.326 4.517 -5.791 1.00 0.00 O ATOM 288 CB CYS A 25 -0.410 2.215 -3.637 1.00 0.00 C ATOM 289 SG CYS A 25 -1.113 3.121 -2.226 1.00 0.00 S ATOM 0 H CYS A 25 -1.460 0.634 -5.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.748 3.376 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.608 1.151 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.673 2.341 -3.631 1.00 0.00 H new ATOM 294 N SER A 26 0.852 2.478 -6.594 1.00 0.00 N ATOM 295 CA SER A 26 1.895 2.982 -7.464 1.00 0.00 C ATOM 296 C SER A 26 1.323 4.108 -8.314 1.00 0.00 C ATOM 297 O SER A 26 2.041 5.016 -8.729 1.00 0.00 O ATOM 298 CB SER A 26 2.447 1.866 -8.354 1.00 0.00 C ATOM 299 OG SER A 26 3.864 1.876 -8.362 1.00 0.00 O ATOM 0 H SER A 26 0.716 1.468 -6.632 1.00 0.00 H new ATOM 0 HA SER A 26 2.719 3.360 -6.859 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.089 0.901 -7.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.073 1.988 -9.371 1.00 0.00 H new ATOM 0 HG SER A 26 4.193 1.153 -8.936 1.00 0.00 H new ATOM 305 N VAL A 27 0.005 4.050 -8.550 1.00 0.00 N ATOM 306 CA VAL A 27 -0.663 5.090 -9.332 1.00 0.00 C ATOM 307 C VAL A 27 -0.411 6.464 -8.711 1.00 0.00 C ATOM 308 O VAL A 27 -0.373 7.477 -9.410 1.00 0.00 O ATOM 309 CB VAL A 27 -2.188 4.848 -9.435 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.915 6.107 -9.895 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.487 3.689 -10.376 1.00 0.00 C ATOM 0 H VAL A 27 -0.608 3.306 -8.216 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.244 5.054 -10.338 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.552 4.591 -8.440 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.985 5.907 -9.958 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.738 6.911 -9.181 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.543 6.404 -10.875 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.565 3.536 -10.434 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.099 3.917 -11.369 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.012 2.783 -10.000 1.00 0.00 H new ATOM 321 N CYS A 28 -0.242 6.481 -7.395 1.00 0.00 N ATOM 322 CA CYS A 28 0.005 7.718 -6.664 1.00 0.00 C ATOM 323 C CYS A 28 1.410 8.246 -6.944 1.00 0.00 C ATOM 324 O CYS A 28 2.395 7.700 -6.447 1.00 0.00 O ATOM 325 CB CYS A 28 -0.171 7.494 -5.160 1.00 0.00 C ATOM 326 SG CYS A 28 -1.905 7.462 -4.598 1.00 0.00 S ATOM 0 H CYS A 28 -0.272 5.647 -6.809 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.720 8.458 -7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.303 6.551 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.357 8.283 -4.624 1.00 0.00 H new ATOM 331 N LYS A 29 1.497 9.312 -7.735 1.00 0.00 N ATOM 332 CA LYS A 29 2.787 9.909 -8.070 1.00 0.00 C ATOM 333 C LYS A 29 2.624 11.050 -9.072 1.00 0.00 C ATOM 334 O LYS A 29 3.334 12.054 -9.003 1.00 0.00 O ATOM 335 CB LYS A 29 3.738 8.851 -8.636 1.00 0.00 C ATOM 336 CG LYS A 29 5.038 8.727 -7.860 1.00 0.00 C ATOM 337 CD LYS A 29 6.050 7.868 -8.598 1.00 0.00 C ATOM 338 CE LYS A 29 6.909 7.065 -7.633 1.00 0.00 C ATOM 339 NZ LYS A 29 8.186 6.625 -8.259 1.00 0.00 N ATOM 0 H LYS A 29 0.693 9.779 -8.155 1.00 0.00 H new ATOM 0 HA LYS A 29 3.212 10.315 -7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.233 7.885 -8.640 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.965 9.096 -9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.457 9.719 -7.690 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.838 8.293 -6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.529 7.190 -9.274 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.688 8.503 -9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.126 7.669 -6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.352 6.192 -7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.742 6.081 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.980 6.028 -9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.730 7.458 -8.562 1.00 0.00 H new ATOM 353 N ASN A 30 1.690 10.890 -10.002 1.00 0.00 N ATOM 354 CA ASN A 30 1.443 11.910 -11.016 1.00 0.00 C ATOM 355 C ASN A 30 0.434 12.944 -10.527 1.00 0.00 C ATOM 356 O ASN A 30 0.784 14.097 -10.277 1.00 0.00 O ATOM 357 CB ASN A 30 0.942 11.263 -12.310 1.00 0.00 C ATOM 358 CG ASN A 30 1.533 11.912 -13.546 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.644 12.441 -13.513 1.00 0.00 O ATOM 360 ND2 ASN A 30 0.790 11.876 -14.646 1.00 0.00 N ATOM 0 H ASN A 30 1.092 10.067 -10.076 1.00 0.00 H new ATOM 0 HA ASN A 30 2.386 12.420 -11.212 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.194 10.202 -12.304 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.145 11.332 -12.351 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.135 12.297 -15.508 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.126 11.427 -14.629 1.00 0.00 H new ATOM 367 N SER A 31 -0.820 12.524 -10.392 1.00 0.00 N ATOM 368 CA SER A 31 -1.878 13.416 -9.935 1.00 0.00 C ATOM 369 C SER A 31 -2.061 13.324 -8.425 1.00 0.00 C ATOM 370 O SER A 31 -1.641 12.353 -7.795 1.00 0.00 O ATOM 371 CB SER A 31 -3.194 13.083 -10.640 1.00 0.00 C ATOM 372 OG SER A 31 -3.564 11.735 -10.416 1.00 0.00 O ATOM 0 H SER A 31 -1.127 11.572 -10.593 1.00 0.00 H new ATOM 0 HA SER A 31 -1.586 14.437 -10.183 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.981 13.745 -10.279 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.093 13.263 -11.710 1.00 0.00 H new ATOM 0 HG SER A 31 -4.409 11.547 -10.875 1.00 0.00 H new ATOM 378 N GLU A 32 -2.693 14.342 -7.849 1.00 0.00 N ATOM 379 CA GLU A 32 -2.937 14.378 -6.412 1.00 0.00 C ATOM 380 C GLU A 32 -4.423 14.204 -6.110 1.00 0.00 C ATOM 381 O GLU A 32 -5.187 13.740 -6.959 1.00 0.00 O ATOM 382 CB GLU A 32 -2.426 15.693 -5.818 1.00 0.00 C ATOM 383 CG GLU A 32 -1.816 15.538 -4.436 1.00 0.00 C ATOM 384 CD GLU A 32 -0.306 15.410 -4.474 1.00 0.00 C ATOM 385 OE1 GLU A 32 0.187 14.273 -4.623 1.00 0.00 O ATOM 386 OE2 GLU A 32 0.380 16.446 -4.354 1.00 0.00 O ATOM 0 H GLU A 32 -3.046 15.154 -8.356 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.395 13.551 -5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.681 16.120 -6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.251 16.403 -5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.088 16.398 -3.825 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.239 14.657 -3.953 1.00 0.00 H new ATOM 393 N LYS A 33 -4.833 14.570 -4.897 1.00 0.00 N ATOM 394 CA LYS A 33 -6.227 14.446 -4.494 1.00 0.00 C ATOM 395 C LYS A 33 -6.677 12.993 -4.573 1.00 0.00 C ATOM 396 O LYS A 33 -7.809 12.700 -4.958 1.00 0.00 O ATOM 397 CB LYS A 33 -7.120 15.321 -5.377 1.00 0.00 C ATOM 398 CG LYS A 33 -6.771 16.799 -5.318 1.00 0.00 C ATOM 399 CD LYS A 33 -7.757 17.638 -6.113 1.00 0.00 C ATOM 400 CE LYS A 33 -7.082 18.855 -6.727 1.00 0.00 C ATOM 401 NZ LYS A 33 -8.009 20.017 -6.822 1.00 0.00 N ATOM 0 H LYS A 33 -4.219 14.954 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.316 14.785 -3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.044 14.979 -6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.159 15.189 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.764 17.131 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.765 16.952 -5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.201 17.030 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.570 17.961 -5.462 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.215 19.131 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.714 18.603 -7.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.510 20.825 -7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.824 19.763 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.341 20.275 -5.871 1.00 0.00 H new ATOM 415 N SER A 34 -5.776 12.088 -4.211 1.00 0.00 N ATOM 416 CA SER A 34 -6.067 10.660 -4.245 1.00 0.00 C ATOM 417 C SER A 34 -6.941 10.247 -3.064 1.00 0.00 C ATOM 418 O SER A 34 -6.553 10.401 -1.906 1.00 0.00 O ATOM 419 CB SER A 34 -4.766 9.854 -4.233 1.00 0.00 C ATOM 420 OG SER A 34 -3.952 10.216 -3.131 1.00 0.00 O ATOM 0 H SER A 34 -4.836 12.318 -3.890 1.00 0.00 H new ATOM 0 HA SER A 34 -6.612 10.452 -5.165 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.995 8.789 -4.186 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.222 10.022 -5.162 1.00 0.00 H new ATOM 0 HG SER A 34 -4.517 10.540 -2.399 1.00 0.00 H new ATOM 426 N ASP A 35 -8.121 9.715 -3.369 1.00 0.00 N ATOM 427 CA ASP A 35 -9.051 9.267 -2.339 1.00 0.00 C ATOM 428 C ASP A 35 -8.899 7.767 -2.079 1.00 0.00 C ATOM 429 O ASP A 35 -9.519 7.221 -1.167 1.00 0.00 O ATOM 430 CB ASP A 35 -10.490 9.582 -2.751 1.00 0.00 C ATOM 431 CG ASP A 35 -10.986 10.889 -2.165 1.00 0.00 C ATOM 432 OD1 ASP A 35 -11.020 11.010 -0.922 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.342 11.795 -2.950 1.00 0.00 O ATOM 0 H ASP A 35 -8.456 9.584 -4.324 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.818 9.801 -1.418 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.552 9.628 -3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.143 8.771 -2.428 1.00 0.00 H new ATOM 438 N PHE A 36 -8.081 7.107 -2.896 1.00 0.00 N ATOM 439 CA PHE A 36 -7.853 5.674 -2.766 1.00 0.00 C ATOM 440 C PHE A 36 -6.496 5.380 -2.158 1.00 0.00 C ATOM 441 O PHE A 36 -6.274 4.293 -1.625 1.00 0.00 O ATOM 442 CB PHE A 36 -8.026 5.005 -4.139 1.00 0.00 C ATOM 443 CG PHE A 36 -6.748 4.553 -4.780 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.659 5.404 -4.876 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.638 3.270 -5.270 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.482 4.976 -5.454 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.464 2.834 -5.845 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.387 3.687 -5.936 1.00 0.00 C ATOM 0 H PHE A 36 -7.564 7.546 -3.658 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.591 5.256 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.686 4.144 -4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.525 5.705 -4.809 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.732 6.412 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.481 2.599 -5.203 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.639 5.647 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.389 1.825 -6.223 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.466 3.346 -6.386 1.00 0.00 H new ATOM 458 N CYS A 37 -5.598 6.351 -2.194 1.00 0.00 N ATOM 459 CA CYS A 37 -4.291 6.161 -1.597 1.00 0.00 C ATOM 460 C CYS A 37 -4.423 5.986 -0.091 1.00 0.00 C ATOM 461 O CYS A 37 -3.434 5.762 0.607 1.00 0.00 O ATOM 462 CB CYS A 37 -3.364 7.332 -1.932 1.00 0.00 C ATOM 463 SG CYS A 37 -1.774 6.834 -2.670 1.00 0.00 S ATOM 0 H CYS A 37 -5.748 7.264 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.848 5.256 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.878 8.003 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.168 7.899 -1.022 1.00 0.00 H new ATOM 468 N GLN A 38 -5.660 6.056 0.404 1.00 0.00 N ATOM 469 CA GLN A 38 -5.918 5.866 1.822 1.00 0.00 C ATOM 470 C GLN A 38 -6.039 4.385 2.126 1.00 0.00 C ATOM 471 O GLN A 38 -5.925 3.956 3.275 1.00 0.00 O ATOM 472 CB GLN A 38 -7.205 6.571 2.232 1.00 0.00 C ATOM 473 CG GLN A 38 -8.346 6.408 1.241 1.00 0.00 C ATOM 474 CD GLN A 38 -9.659 6.056 1.913 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.706 5.210 2.806 1.00 0.00 O ATOM 476 NE2 GLN A 38 -10.736 6.705 1.484 1.00 0.00 N ATOM 0 H GLN A 38 -6.491 6.242 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.087 6.292 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.523 6.188 3.202 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.999 7.634 2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.467 7.333 0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.090 5.629 0.523 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.651 7.399 0.741 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.648 6.510 1.898 1.00 0.00 H new ATOM 485 N ASN A 39 -6.278 3.611 1.078 1.00 0.00 N ATOM 486 CA ASN A 39 -6.427 2.169 1.205 1.00 0.00 C ATOM 487 C ASN A 39 -5.097 1.510 1.537 1.00 0.00 C ATOM 488 O ASN A 39 -5.033 0.584 2.345 1.00 0.00 O ATOM 489 CB ASN A 39 -6.993 1.582 -0.083 1.00 0.00 C ATOM 490 CG ASN A 39 -7.668 0.242 0.138 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.243 -0.777 -0.405 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.726 0.238 0.941 1.00 0.00 N ATOM 0 H ASN A 39 -6.373 3.960 0.124 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.120 1.971 2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.711 2.281 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.189 1.465 -0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.221 -0.634 1.128 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.044 1.107 1.370 1.00 0.00 H new ATOM 499 N CYS A 40 -4.043 2.001 0.900 1.00 0.00 N ATOM 500 CA CYS A 40 -2.689 1.484 1.101 1.00 0.00 C ATOM 501 C CYS A 40 -2.450 1.067 2.555 1.00 0.00 C ATOM 502 O CYS A 40 -2.174 -0.101 2.835 1.00 0.00 O ATOM 503 CB CYS A 40 -1.660 2.541 0.696 1.00 0.00 C ATOM 504 SG CYS A 40 -0.532 2.012 -0.630 1.00 0.00 S ATOM 0 H CYS A 40 -4.098 2.768 0.230 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.578 0.599 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.186 3.440 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.071 2.813 1.572 1.00 0.00 H new ATOM 509 N PRO A 41 -2.555 2.018 3.499 1.00 0.00 N ATOM 510 CA PRO A 41 -2.350 1.743 4.925 1.00 0.00 C ATOM 511 C PRO A 41 -3.519 0.988 5.544 1.00 0.00 C ATOM 512 O PRO A 41 -4.575 0.838 4.925 1.00 0.00 O ATOM 513 CB PRO A 41 -2.235 3.139 5.536 1.00 0.00 C ATOM 514 CG PRO A 41 -3.045 4.007 4.638 1.00 0.00 C ATOM 515 CD PRO A 41 -2.882 3.436 3.254 1.00 0.00 C ATOM 0 HA PRO A 41 -1.480 1.110 5.099 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.617 3.158 6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.197 3.470 5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.093 4.010 4.938 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.699 5.040 4.677 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.794 3.541 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.089 3.941 2.703 1.00 0.00 H new ATOM 523 N SER A 42 -3.326 0.514 6.770 1.00 0.00 N ATOM 524 CA SER A 42 -4.365 -0.226 7.478 1.00 0.00 C ATOM 525 C SER A 42 -3.882 -0.635 8.867 1.00 0.00 C ATOM 526 O SER A 42 -4.004 -1.794 9.263 1.00 0.00 O ATOM 527 CB SER A 42 -4.777 -1.465 6.680 1.00 0.00 C ATOM 528 OG SER A 42 -5.808 -1.158 5.759 1.00 0.00 O ATOM 0 H SER A 42 -2.459 0.629 7.295 1.00 0.00 H new ATOM 0 HA SER A 42 -5.232 0.425 7.589 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.914 -1.861 6.145 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.115 -2.245 7.362 1.00 0.00 H new ATOM 0 HG SER A 42 -5.674 -0.253 5.408 1.00 0.00 H new ATOM 534 N LYS A 43 -3.333 0.326 9.602 1.00 0.00 N ATOM 535 CA LYS A 43 -2.829 0.069 10.946 1.00 0.00 C ATOM 536 C LYS A 43 -3.312 1.137 11.922 1.00 0.00 C ATOM 537 O LYS A 43 -3.799 2.192 11.512 1.00 0.00 O ATOM 538 CB LYS A 43 -1.300 0.025 10.940 1.00 0.00 C ATOM 539 CG LYS A 43 -0.726 -0.987 9.963 1.00 0.00 C ATOM 540 CD LYS A 43 0.437 -0.407 9.175 1.00 0.00 C ATOM 541 CE LYS A 43 0.491 -0.971 7.765 1.00 0.00 C ATOM 542 NZ LYS A 43 0.761 -2.436 7.764 1.00 0.00 N ATOM 0 H LYS A 43 -3.226 1.291 9.289 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.214 -0.897 11.272 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.917 1.015 10.692 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.947 -0.211 11.944 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -0.393 -1.870 10.507 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.506 -1.312 9.275 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.343 0.678 9.131 1.00 0.00 H new ATOM 0 HD3 LYS A 43 1.372 -0.625 9.691 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.455 -0.776 7.259 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.268 -0.458 7.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.824 -2.777 6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.659 -2.624 8.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.011 -2.932 8.254 1.00 0.00 H new ATOM 556 N THR A 44 -3.171 0.857 13.213 1.00 0.00 N ATOM 557 CA THR A 44 -3.591 1.792 14.250 1.00 0.00 C ATOM 558 C THR A 44 -5.095 2.035 14.187 1.00 0.00 C ATOM 559 O THR A 44 -5.680 2.100 13.106 1.00 0.00 O ATOM 560 CB THR A 44 -2.842 3.117 14.105 1.00 0.00 C ATOM 561 OG1 THR A 44 -1.460 2.893 13.891 1.00 0.00 O ATOM 562 CG2 THR A 44 -2.980 4.016 15.315 1.00 0.00 C ATOM 0 H THR A 44 -2.769 -0.011 13.567 1.00 0.00 H new ATOM 0 HA THR A 44 -3.353 1.352 15.219 1.00 0.00 H new ATOM 0 HB THR A 44 -3.297 3.614 13.248 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.000 3.753 13.799 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.425 4.939 15.148 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.032 4.249 15.477 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.582 3.508 16.193 1.00 0.00 H new ATOM 570 N GLU A 45 -5.717 2.166 15.354 1.00 0.00 N ATOM 571 CA GLU A 45 -7.154 2.402 15.432 1.00 0.00 C ATOM 572 C GLU A 45 -7.564 2.791 16.848 1.00 0.00 C ATOM 573 O GLU A 45 -8.156 1.993 17.577 1.00 0.00 O ATOM 574 CB GLU A 45 -7.921 1.155 14.986 1.00 0.00 C ATOM 575 CG GLU A 45 -8.303 1.172 13.514 1.00 0.00 C ATOM 576 CD GLU A 45 -9.546 0.351 13.226 1.00 0.00 C ATOM 577 OE1 GLU A 45 -10.523 0.466 13.995 1.00 0.00 O ATOM 578 OE2 GLU A 45 -9.541 -0.405 12.233 1.00 0.00 O ATOM 0 H GLU A 45 -5.249 2.113 16.259 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.400 3.227 14.764 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.312 0.273 15.185 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.825 1.060 15.587 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.470 2.202 13.197 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.472 0.787 12.922 1.00 0.00 H new ATOM 585 N GLN A 46 -7.246 4.021 17.233 1.00 0.00 N ATOM 586 CA GLN A 46 -7.580 4.521 18.562 1.00 0.00 C ATOM 587 C GLN A 46 -8.437 5.781 18.470 1.00 0.00 C ATOM 588 O GLN A 46 -7.923 6.897 18.541 1.00 0.00 O ATOM 589 CB GLN A 46 -6.305 4.812 19.356 1.00 0.00 C ATOM 590 CG GLN A 46 -5.861 3.660 20.241 1.00 0.00 C ATOM 591 CD GLN A 46 -5.022 4.117 21.417 1.00 0.00 C ATOM 592 OE1 GLN A 46 -3.796 3.997 21.405 1.00 0.00 O ATOM 593 NE2 GLN A 46 -5.680 4.644 22.444 1.00 0.00 N ATOM 0 H GLN A 46 -6.756 4.693 16.642 1.00 0.00 H new ATOM 0 HA GLN A 46 -8.153 3.752 19.079 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.502 5.055 18.660 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -6.467 5.694 19.976 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -6.740 3.131 20.610 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -5.288 2.949 19.645 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -6.696 4.724 22.411 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.169 4.968 23.265 1.00 0.00 H new ATOM 602 N PRO A 47 -9.762 5.617 18.309 1.00 0.00 N ATOM 603 CA PRO A 47 -10.688 6.748 18.207 1.00 0.00 C ATOM 604 C PRO A 47 -10.857 7.479 19.535 1.00 0.00 C ATOM 605 O PRO A 47 -10.316 7.059 20.558 1.00 0.00 O ATOM 606 CB PRO A 47 -12.005 6.092 17.786 1.00 0.00 C ATOM 607 CG PRO A 47 -11.911 4.696 18.296 1.00 0.00 C ATOM 608 CD PRO A 47 -10.457 4.320 18.213 1.00 0.00 C ATOM 0 HA PRO A 47 -10.332 7.505 17.509 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.862 6.613 18.214 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.129 6.111 16.703 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.273 4.631 19.322 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -12.523 4.020 17.699 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.169 3.649 19.022 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.227 3.809 17.278 1.00 0.00 H new ATOM 616 N ASP A 48 -11.610 8.573 19.511 1.00 0.00 N ATOM 617 CA ASP A 48 -11.849 9.362 20.713 1.00 0.00 C ATOM 618 C ASP A 48 -13.346 9.521 20.968 1.00 0.00 C ATOM 619 O ASP A 48 -13.819 10.611 21.296 1.00 0.00 O ATOM 620 CB ASP A 48 -11.189 10.737 20.589 1.00 0.00 C ATOM 621 CG ASP A 48 -10.558 11.197 21.887 1.00 0.00 C ATOM 622 OD1 ASP A 48 -9.394 10.825 22.147 1.00 0.00 O ATOM 623 OD2 ASP A 48 -11.227 11.929 22.646 1.00 0.00 O ATOM 0 H ASP A 48 -12.065 8.933 18.672 1.00 0.00 H new ATOM 0 HA ASP A 48 -11.408 8.834 21.559 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.427 10.702 19.811 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.934 11.467 20.272 1.00 0.00 H new ATOM 628 N PHE A 49 -14.084 8.429 20.817 1.00 0.00 N ATOM 629 CA PHE A 49 -15.527 8.448 21.032 1.00 0.00 C ATOM 630 C PHE A 49 -16.004 7.181 21.743 1.00 0.00 C ATOM 631 O PHE A 49 -16.619 7.254 22.807 1.00 0.00 O ATOM 632 CB PHE A 49 -16.269 8.618 19.702 1.00 0.00 C ATOM 633 CG PHE A 49 -17.281 9.729 19.713 1.00 0.00 C ATOM 634 CD1 PHE A 49 -18.112 9.916 20.805 1.00 0.00 C ATOM 635 CD2 PHE A 49 -17.402 10.583 18.628 1.00 0.00 C ATOM 636 CE1 PHE A 49 -19.045 10.936 20.816 1.00 0.00 C ATOM 637 CE2 PHE A 49 -18.333 11.604 18.633 1.00 0.00 C ATOM 638 CZ PHE A 49 -19.155 11.781 19.729 1.00 0.00 C ATOM 0 H PHE A 49 -13.709 7.520 20.547 1.00 0.00 H new ATOM 0 HA PHE A 49 -15.752 9.300 21.674 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -15.542 8.808 18.912 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -16.772 7.683 19.454 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -18.030 9.258 21.657 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -16.761 10.449 17.769 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -19.687 11.072 21.674 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -18.418 12.263 17.781 1.00 0.00 H new ATOM 0 HZ PHE A 49 -19.883 12.579 19.736 1.00 0.00 H new ATOM 648 N PRO A 50 -15.731 5.998 21.165 1.00 0.00 N ATOM 649 CA PRO A 50 -16.136 4.717 21.743 1.00 0.00 C ATOM 650 C PRO A 50 -15.211 4.276 22.874 1.00 0.00 C ATOM 651 O PRO A 50 -14.160 4.873 23.101 1.00 0.00 O ATOM 652 CB PRO A 50 -16.047 3.733 20.561 1.00 0.00 C ATOM 653 CG PRO A 50 -15.641 4.548 19.371 1.00 0.00 C ATOM 654 CD PRO A 50 -15.014 5.801 19.906 1.00 0.00 C ATOM 0 HA PRO A 50 -17.130 4.772 22.188 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -15.319 2.947 20.762 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -17.005 3.243 20.389 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -14.937 3.998 18.746 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -16.504 4.782 18.748 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -13.942 5.684 20.063 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -15.146 6.643 19.227 1.00 0.00 H new ATOM 662 N TRP A 51 -15.613 3.222 23.580 1.00 0.00 N ATOM 663 CA TRP A 51 -14.823 2.694 24.688 1.00 0.00 C ATOM 664 C TRP A 51 -14.677 3.728 25.801 1.00 0.00 C ATOM 665 O TRP A 51 -14.168 4.827 25.582 1.00 0.00 O ATOM 666 CB TRP A 51 -13.439 2.260 24.197 1.00 0.00 C ATOM 667 CG TRP A 51 -13.474 1.465 22.926 1.00 0.00 C ATOM 668 CD1 TRP A 51 -12.464 1.336 22.016 1.00 0.00 C ATOM 669 CD2 TRP A 51 -14.570 0.686 22.422 1.00 0.00 C ATOM 670 NE1 TRP A 51 -12.862 0.529 20.978 1.00 0.00 N ATOM 671 CE2 TRP A 51 -14.150 0.117 21.204 1.00 0.00 C ATOM 672 CE3 TRP A 51 -15.862 0.415 22.881 1.00 0.00 C ATOM 673 CZ2 TRP A 51 -14.976 -0.706 20.442 1.00 0.00 C ATOM 674 CZ3 TRP A 51 -16.681 -0.401 22.123 1.00 0.00 C ATOM 675 CH2 TRP A 51 -16.235 -0.953 20.916 1.00 0.00 C ATOM 0 H TRP A 51 -16.482 2.717 23.404 1.00 0.00 H new ATOM 0 HA TRP A 51 -15.348 1.828 25.090 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -12.823 3.146 24.044 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -12.957 1.666 24.974 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -11.493 1.801 22.100 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -12.292 0.277 20.170 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -16.214 0.836 23.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -14.635 -1.134 19.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -17.682 -0.616 22.468 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -16.899 -1.587 20.347 1.00 0.00 H new ATOM 686 N ILE A 52 -15.127 3.362 26.996 1.00 0.00 N ATOM 687 CA ILE A 52 -15.046 4.249 28.150 1.00 0.00 C ATOM 688 C ILE A 52 -14.210 3.625 29.260 1.00 0.00 C ATOM 689 O ILE A 52 -14.271 2.417 29.492 1.00 0.00 O ATOM 690 CB ILE A 52 -16.446 4.580 28.703 1.00 0.00 C ATOM 691 CG1 ILE A 52 -17.393 4.972 27.566 1.00 0.00 C ATOM 692 CG2 ILE A 52 -16.357 5.697 29.733 1.00 0.00 C ATOM 693 CD1 ILE A 52 -16.883 6.120 26.724 1.00 0.00 C ATOM 0 H ILE A 52 -15.552 2.456 27.191 1.00 0.00 H new ATOM 0 HA ILE A 52 -14.570 5.169 27.811 1.00 0.00 H new ATOM 0 HB ILE A 52 -16.845 3.691 29.190 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -17.556 4.106 26.925 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -18.361 5.243 27.987 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -17.353 5.920 30.115 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -15.715 5.383 30.556 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -15.939 6.589 29.267 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -17.605 6.343 25.938 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -16.747 7.000 27.353 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -15.929 5.845 26.273 1.00 0.00 H new ATOM 705 N TRP A 53 -13.425 4.453 29.943 1.00 0.00 N ATOM 706 CA TRP A 53 -12.574 3.977 31.029 1.00 0.00 C ATOM 707 C TRP A 53 -11.516 3.012 30.503 1.00 0.00 C ATOM 708 O TRP A 53 -11.838 2.012 29.862 1.00 0.00 O ATOM 709 CB TRP A 53 -13.420 3.293 32.106 1.00 0.00 C ATOM 710 CG TRP A 53 -13.169 3.819 33.487 1.00 0.00 C ATOM 711 CD1 TRP A 53 -12.060 4.486 33.924 1.00 0.00 C ATOM 712 CD2 TRP A 53 -14.048 3.719 34.614 1.00 0.00 C ATOM 713 NE1 TRP A 53 -12.197 4.808 35.253 1.00 0.00 N ATOM 714 CE2 TRP A 53 -13.408 4.347 35.699 1.00 0.00 C ATOM 715 CE3 TRP A 53 -15.314 3.159 34.808 1.00 0.00 C ATOM 716 CZ2 TRP A 53 -13.994 4.431 36.960 1.00 0.00 C ATOM 717 CZ3 TRP A 53 -15.893 3.243 36.061 1.00 0.00 C ATOM 718 CH2 TRP A 53 -15.233 3.875 37.122 1.00 0.00 C ATOM 0 H TRP A 53 -13.360 5.455 29.764 1.00 0.00 H new ATOM 0 HA TRP A 53 -12.069 4.837 31.469 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -14.475 3.420 31.863 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -13.217 2.222 32.091 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -11.201 4.725 33.314 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -11.509 5.309 35.816 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -15.830 2.670 33.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -13.488 4.918 37.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -16.871 2.814 36.224 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -15.712 3.924 38.089 1.00 0.00 H new ATOM 729 N VAL A 54 -10.253 3.317 30.779 1.00 0.00 N ATOM 730 CA VAL A 54 -9.149 2.475 30.333 1.00 0.00 C ATOM 731 C VAL A 54 -8.698 1.530 31.443 1.00 0.00 C ATOM 732 O VAL A 54 -9.193 1.674 32.580 1.00 0.00 O ATOM 733 CB VAL A 54 -7.950 3.325 29.868 1.00 0.00 C ATOM 734 CG1 VAL A 54 -7.410 4.168 31.013 1.00 0.00 C ATOM 735 CG2 VAL A 54 -6.858 2.436 29.289 1.00 0.00 C ATOM 0 H VAL A 54 -9.968 4.141 31.309 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.513 1.888 29.490 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.292 4.001 29.084 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.564 4.760 30.662 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.193 4.834 31.375 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.085 3.516 31.823 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.020 3.053 28.966 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.519 1.733 30.050 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.252 1.884 28.436 1.00 0.00 H new TER 745 VAL A 54