USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 11 LYS NZ :NH3+ -175:sc= 1.52 (180deg=1.16) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 0.276 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.065 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl -166:sc= -0.983 (180deg=-1.56) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.108 K(o=0.11,f=-2.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.515 -30.752 1.396 1.00 0.00 N ATOM 2 CA GLY A 1 -4.664 -30.092 0.079 1.00 0.00 C ATOM 3 C GLY A 1 -4.695 -28.575 0.198 1.00 0.00 C ATOM 4 O GLY A 1 -4.768 -28.026 1.300 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.612 -31.266 1.426 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.530 -30.034 2.148 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.299 -31.420 1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.839 -30.387 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.582 -30.437 -0.397 1.00 0.00 H new ATOM 10 N SER A 2 -4.637 -27.878 -0.942 1.00 0.00 N ATOM 11 CA SER A 2 -4.642 -26.405 -1.023 1.00 0.00 C ATOM 12 C SER A 2 -5.978 -25.781 -0.586 1.00 0.00 C ATOM 13 O SER A 2 -7.046 -26.376 -0.762 1.00 0.00 O ATOM 14 CB SER A 2 -4.314 -25.947 -2.452 1.00 0.00 C ATOM 15 OG SER A 2 -3.067 -26.482 -2.873 1.00 0.00 O ATOM 0 H SER A 2 -4.584 -28.328 -1.856 1.00 0.00 H new ATOM 0 HA SER A 2 -3.876 -26.059 -0.329 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.102 -26.268 -3.133 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.281 -24.858 -2.493 1.00 0.00 H new ATOM 0 HG SER A 2 -2.874 -26.182 -3.786 1.00 0.00 H new ATOM 21 N SER A 3 -5.928 -24.563 -0.038 1.00 0.00 N ATOM 22 CA SER A 3 -7.104 -23.821 0.451 1.00 0.00 C ATOM 23 C SER A 3 -8.054 -23.398 -0.682 1.00 0.00 C ATOM 24 O SER A 3 -7.613 -23.006 -1.765 1.00 0.00 O ATOM 25 CB SER A 3 -6.664 -22.577 1.238 1.00 0.00 C ATOM 26 OG SER A 3 -5.803 -22.942 2.307 1.00 0.00 O ATOM 0 H SER A 3 -5.054 -24.051 0.082 1.00 0.00 H new ATOM 0 HA SER A 3 -7.651 -24.502 1.103 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.153 -21.881 0.573 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.539 -22.059 1.629 1.00 0.00 H new ATOM 0 HG SER A 3 -5.531 -22.138 2.797 1.00 0.00 H new ATOM 32 N GLY A 4 -9.366 -23.437 -0.419 1.00 0.00 N ATOM 33 CA GLY A 4 -10.423 -23.066 -1.376 1.00 0.00 C ATOM 34 C GLY A 4 -10.729 -21.561 -1.478 1.00 0.00 C ATOM 35 O GLY A 4 -11.591 -21.166 -2.267 1.00 0.00 O ATOM 0 H GLY A 4 -9.734 -23.734 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.138 -23.428 -2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.339 -23.587 -1.098 1.00 0.00 H new ATOM 39 N SER A 5 -10.062 -20.723 -0.680 1.00 0.00 N ATOM 40 CA SER A 5 -10.303 -19.273 -0.580 1.00 0.00 C ATOM 41 C SER A 5 -9.924 -18.495 -1.852 1.00 0.00 C ATOM 42 O SER A 5 -8.954 -18.835 -2.537 1.00 0.00 O ATOM 43 CB SER A 5 -9.529 -18.689 0.613 1.00 0.00 C ATOM 44 OG SER A 5 -9.836 -19.397 1.806 1.00 0.00 O ATOM 0 H SER A 5 -9.314 -21.041 -0.064 1.00 0.00 H new ATOM 0 HA SER A 5 -11.378 -19.157 -0.440 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.458 -18.741 0.419 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.780 -17.635 0.735 1.00 0.00 H new ATOM 0 HG SER A 5 -9.333 -19.012 2.554 1.00 0.00 H new ATOM 50 N SER A 6 -10.657 -17.410 -2.125 1.00 0.00 N ATOM 51 CA SER A 6 -10.456 -16.500 -3.271 1.00 0.00 C ATOM 52 C SER A 6 -10.588 -15.026 -2.860 1.00 0.00 C ATOM 53 O SER A 6 -11.318 -14.693 -1.921 1.00 0.00 O ATOM 54 CB SER A 6 -11.468 -16.801 -4.388 1.00 0.00 C ATOM 55 OG SER A 6 -11.278 -18.105 -4.919 1.00 0.00 O ATOM 0 H SER A 6 -11.438 -17.126 -1.534 1.00 0.00 H new ATOM 0 HA SER A 6 -9.443 -16.670 -3.635 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.482 -16.709 -3.998 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.365 -16.063 -5.184 1.00 0.00 H new ATOM 0 HG SER A 6 -11.936 -18.269 -5.626 1.00 0.00 H new ATOM 61 N GLY A 7 -9.898 -14.133 -3.575 1.00 0.00 N ATOM 62 CA GLY A 7 -9.912 -12.681 -3.342 1.00 0.00 C ATOM 63 C GLY A 7 -8.963 -11.914 -4.270 1.00 0.00 C ATOM 64 O GLY A 7 -8.362 -12.498 -5.179 1.00 0.00 O ATOM 0 H GLY A 7 -9.297 -14.404 -4.353 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.926 -12.307 -3.480 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.637 -12.483 -2.306 1.00 0.00 H new ATOM 68 N ARG A 8 -8.828 -10.600 -4.048 1.00 0.00 N ATOM 69 CA ARG A 8 -7.904 -9.694 -4.764 1.00 0.00 C ATOM 70 C ARG A 8 -7.277 -8.667 -3.812 1.00 0.00 C ATOM 71 O ARG A 8 -7.932 -8.195 -2.881 1.00 0.00 O ATOM 72 CB ARG A 8 -8.640 -8.966 -5.912 1.00 0.00 C ATOM 73 CG ARG A 8 -9.119 -9.860 -7.069 1.00 0.00 C ATOM 74 CD ARG A 8 -7.958 -10.516 -7.833 1.00 0.00 C ATOM 75 NE ARG A 8 -8.444 -11.318 -8.976 1.00 0.00 N ATOM 76 CZ ARG A 8 -8.790 -12.593 -8.970 1.00 0.00 C ATOM 77 NH1 ARG A 8 -8.776 -13.323 -7.890 1.00 0.00 N ATOM 78 NH2 ARG A 8 -9.168 -13.173 -10.075 1.00 0.00 N ATOM 0 H ARG A 8 -9.378 -10.115 -3.339 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.104 -10.304 -5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.504 -8.449 -5.495 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.977 -8.202 -6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.774 -10.637 -6.675 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.713 -9.264 -7.761 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.276 -9.745 -8.192 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.390 -11.154 -7.156 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.521 -10.832 -9.870 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.489 -12.913 -7.001 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.052 -14.304 -7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.197 -12.642 -10.946 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.435 -14.157 -10.069 1.00 0.00 H new ATOM 92 N ALA A 9 -6.023 -8.303 -4.078 1.00 0.00 N ATOM 93 CA ALA A 9 -5.262 -7.269 -3.369 1.00 0.00 C ATOM 94 C ALA A 9 -4.186 -6.637 -4.271 1.00 0.00 C ATOM 95 O ALA A 9 -3.974 -7.064 -5.410 1.00 0.00 O ATOM 96 CB ALA A 9 -4.607 -7.889 -2.126 1.00 0.00 C ATOM 0 H ALA A 9 -5.484 -8.739 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.950 -6.477 -3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.040 -7.125 -1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.379 -8.290 -1.470 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.937 -8.693 -2.431 1.00 0.00 H new ATOM 102 N MET A 10 -3.485 -5.638 -3.734 1.00 0.00 N ATOM 103 CA MET A 10 -2.334 -4.970 -4.347 1.00 0.00 C ATOM 104 C MET A 10 -1.070 -5.173 -3.496 1.00 0.00 C ATOM 105 O MET A 10 -1.175 -5.393 -2.286 1.00 0.00 O ATOM 106 CB MET A 10 -2.699 -3.493 -4.580 1.00 0.00 C ATOM 107 CG MET A 10 -2.389 -2.537 -3.417 1.00 0.00 C ATOM 108 SD MET A 10 -0.692 -1.882 -3.408 1.00 0.00 S ATOM 109 CE MET A 10 -0.166 -2.281 -1.721 1.00 0.00 C ATOM 0 H MET A 10 -3.714 -5.254 -2.817 1.00 0.00 H new ATOM 0 HA MET A 10 -2.097 -5.409 -5.316 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.169 -3.142 -5.465 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.764 -3.432 -4.802 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.087 -1.701 -3.455 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.568 -3.059 -2.477 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.745 -1.731 -1.484 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.952 -2.001 -1.019 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.026 -3.351 -1.643 1.00 0.00 H new ATOM 119 N LYS A 11 0.116 -5.059 -4.111 1.00 0.00 N ATOM 120 CA LYS A 11 1.424 -5.072 -3.428 1.00 0.00 C ATOM 121 C LYS A 11 2.166 -3.742 -3.609 1.00 0.00 C ATOM 122 O LYS A 11 2.155 -3.172 -4.704 1.00 0.00 O ATOM 123 CB LYS A 11 2.259 -6.265 -3.916 1.00 0.00 C ATOM 124 CG LYS A 11 3.426 -6.532 -2.956 1.00 0.00 C ATOM 125 CD LYS A 11 4.214 -7.785 -3.348 1.00 0.00 C ATOM 126 CE LYS A 11 5.164 -8.114 -2.195 1.00 0.00 C ATOM 127 NZ LYS A 11 5.682 -9.500 -2.252 1.00 0.00 N ATOM 0 H LYS A 11 0.198 -4.952 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 11 1.256 -5.190 -2.358 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.629 -7.152 -3.988 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.642 -6.064 -4.916 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.094 -5.671 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.043 -6.647 -1.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.538 -8.619 -3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.773 -7.613 -4.268 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.002 -7.417 -2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.644 -7.965 -1.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.251 -9.693 -1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.885 -10.167 -2.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.274 -9.615 -3.099 1.00 0.00 H new ATOM 141 N CYS A 12 2.816 -3.271 -2.544 1.00 0.00 N ATOM 142 CA CYS A 12 3.494 -1.976 -2.483 1.00 0.00 C ATOM 143 C CYS A 12 4.565 -1.830 -3.590 1.00 0.00 C ATOM 144 O CYS A 12 5.329 -2.772 -3.844 1.00 0.00 O ATOM 145 CB CYS A 12 4.094 -1.860 -1.077 1.00 0.00 C ATOM 146 SG CYS A 12 5.088 -0.341 -0.864 1.00 0.00 S ATOM 0 H CYS A 12 2.887 -3.797 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 12 2.790 -1.164 -2.665 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.291 -1.871 -0.340 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.720 -2.730 -0.879 1.00 0.00 H new ATOM 151 N PRO A 13 4.650 -0.659 -4.251 1.00 0.00 N ATOM 152 CA PRO A 13 5.642 -0.401 -5.292 1.00 0.00 C ATOM 153 C PRO A 13 7.091 -0.283 -4.766 1.00 0.00 C ATOM 154 O PRO A 13 8.013 -0.163 -5.577 1.00 0.00 O ATOM 155 CB PRO A 13 5.152 0.854 -6.026 1.00 0.00 C ATOM 156 CG PRO A 13 4.232 1.558 -5.031 1.00 0.00 C ATOM 157 CD PRO A 13 3.703 0.442 -4.145 1.00 0.00 C ATOM 0 HA PRO A 13 5.714 -1.250 -5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.986 1.494 -6.314 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.619 0.594 -6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.774 2.304 -4.449 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.421 2.079 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.613 0.777 -3.112 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.709 0.130 -4.467 1.00 0.00 H new ATOM 165 N TYR A 14 7.309 -0.346 -3.443 1.00 0.00 N ATOM 166 CA TYR A 14 8.633 -0.219 -2.808 1.00 0.00 C ATOM 167 C TYR A 14 9.004 -1.357 -1.838 1.00 0.00 C ATOM 168 O TYR A 14 10.197 -1.634 -1.686 1.00 0.00 O ATOM 169 CB TYR A 14 8.703 1.120 -2.064 1.00 0.00 C ATOM 170 CG TYR A 14 8.605 2.342 -2.954 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.344 2.875 -3.284 1.00 0.00 C ATOM 172 CD2 TYR A 14 9.778 2.942 -3.452 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.255 3.985 -4.146 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.692 4.065 -4.296 1.00 0.00 C ATOM 175 CZ TYR A 14 8.429 4.578 -4.662 1.00 0.00 C ATOM 176 OH TYR A 14 8.351 5.630 -5.521 1.00 0.00 O ATOM 0 H TYR A 14 6.556 -0.489 -2.770 1.00 0.00 H new ATOM 0 HA TYR A 14 9.359 -0.276 -3.619 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.898 1.156 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.641 1.164 -1.510 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.447 2.433 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.744 2.540 -3.186 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.288 4.384 -4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.593 4.534 -4.664 1.00 0.00 H new ATOM 0 HH TYR A 14 9.254 5.913 -5.775 1.00 0.00 H new ATOM 186 N CYS A 15 8.029 -2.005 -1.183 1.00 0.00 N ATOM 187 CA CYS A 15 8.278 -3.055 -0.177 1.00 0.00 C ATOM 188 C CYS A 15 7.355 -4.291 -0.297 1.00 0.00 C ATOM 189 O CYS A 15 6.611 -4.460 -1.266 1.00 0.00 O ATOM 190 CB CYS A 15 8.300 -2.418 1.227 1.00 0.00 C ATOM 191 SG CYS A 15 6.636 -2.053 1.846 1.00 0.00 S ATOM 0 H CYS A 15 7.038 -1.816 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 15 9.261 -3.482 -0.375 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.803 -3.092 1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.883 -1.498 1.196 1.00 0.00 H new ATOM 196 N ASP A 16 7.460 -5.206 0.673 1.00 0.00 N ATOM 197 CA ASP A 16 6.791 -6.514 0.668 1.00 0.00 C ATOM 198 C ASP A 16 5.324 -6.480 1.159 1.00 0.00 C ATOM 199 O ASP A 16 4.636 -7.501 1.113 1.00 0.00 O ATOM 200 CB ASP A 16 7.650 -7.504 1.473 1.00 0.00 C ATOM 201 CG ASP A 16 7.246 -8.973 1.255 1.00 0.00 C ATOM 202 OD1 ASP A 16 7.199 -9.421 0.083 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.026 -9.699 2.256 1.00 0.00 O ATOM 0 H ASP A 16 8.028 -5.054 1.506 1.00 0.00 H new ATOM 0 HA ASP A 16 6.710 -6.844 -0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 16 8.696 -7.377 1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.570 -7.265 2.534 1.00 0.00 H new ATOM 208 N PHE A 17 4.827 -5.330 1.633 1.00 0.00 N ATOM 209 CA PHE A 17 3.487 -5.204 2.225 1.00 0.00 C ATOM 210 C PHE A 17 2.343 -5.125 1.193 1.00 0.00 C ATOM 211 O PHE A 17 2.501 -4.616 0.079 1.00 0.00 O ATOM 212 CB PHE A 17 3.451 -4.020 3.205 1.00 0.00 C ATOM 213 CG PHE A 17 4.108 -4.315 4.545 1.00 0.00 C ATOM 214 CD1 PHE A 17 5.503 -4.210 4.699 1.00 0.00 C ATOM 215 CD2 PHE A 17 3.319 -4.715 5.641 1.00 0.00 C ATOM 216 CE1 PHE A 17 6.105 -4.499 5.936 1.00 0.00 C ATOM 217 CE2 PHE A 17 3.919 -5.005 6.880 1.00 0.00 C ATOM 218 CZ PHE A 17 5.313 -4.896 7.028 1.00 0.00 C ATOM 0 H PHE A 17 5.347 -4.453 1.617 1.00 0.00 H new ATOM 0 HA PHE A 17 3.303 -6.129 2.771 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.949 -3.165 2.747 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.414 -3.732 3.375 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.114 -3.906 3.862 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.248 -4.800 5.530 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.176 -4.416 6.048 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.309 -5.311 7.717 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.775 -5.117 7.979 1.00 0.00 H new ATOM 228 N TYR A 18 1.166 -5.607 1.606 1.00 0.00 N ATOM 229 CA TYR A 18 -0.075 -5.644 0.820 1.00 0.00 C ATOM 230 C TYR A 18 -1.190 -4.765 1.409 1.00 0.00 C ATOM 231 O TYR A 18 -1.283 -4.590 2.629 1.00 0.00 O ATOM 232 CB TYR A 18 -0.585 -7.089 0.720 1.00 0.00 C ATOM 233 CG TYR A 18 0.335 -8.037 -0.017 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.421 -8.630 0.652 1.00 0.00 C ATOM 235 CD2 TYR A 18 0.104 -8.327 -1.374 1.00 0.00 C ATOM 236 CE1 TYR A 18 2.279 -9.506 -0.035 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.951 -9.211 -2.062 1.00 0.00 C ATOM 238 CZ TYR A 18 2.039 -9.816 -1.390 1.00 0.00 C ATOM 239 OH TYR A 18 2.862 -10.686 -2.041 1.00 0.00 O ATOM 0 H TYR A 18 1.046 -6.000 2.539 1.00 0.00 H new ATOM 0 HA TYR A 18 0.171 -5.247 -0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.748 -7.473 1.727 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.554 -7.084 0.221 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.596 -8.412 1.695 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.727 -7.868 -1.888 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.124 -9.943 0.476 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.772 -9.429 -3.104 1.00 0.00 H new ATOM 0 HH TYR A 18 2.559 -10.792 -2.967 1.00 0.00 H new ATOM 249 N PHE A 19 -2.074 -4.273 0.538 1.00 0.00 N ATOM 250 CA PHE A 19 -3.339 -3.605 0.889 1.00 0.00 C ATOM 251 C PHE A 19 -4.466 -4.142 -0.009 1.00 0.00 C ATOM 252 O PHE A 19 -4.233 -4.474 -1.173 1.00 0.00 O ATOM 253 CB PHE A 19 -3.241 -2.073 0.732 1.00 0.00 C ATOM 254 CG PHE A 19 -2.415 -1.302 1.756 1.00 0.00 C ATOM 255 CD1 PHE A 19 -1.010 -1.420 1.809 1.00 0.00 C ATOM 256 CD2 PHE A 19 -3.056 -0.391 2.622 1.00 0.00 C ATOM 257 CE1 PHE A 19 -0.259 -0.643 2.709 1.00 0.00 C ATOM 258 CE2 PHE A 19 -2.306 0.387 3.523 1.00 0.00 C ATOM 259 CZ PHE A 19 -0.907 0.265 3.565 1.00 0.00 C ATOM 0 H PHE A 19 -1.927 -4.329 -0.470 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.554 -3.820 1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.829 -1.864 -0.255 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.254 -1.670 0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.506 -2.114 1.152 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.131 -0.290 2.593 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.816 -0.744 2.743 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.807 1.079 4.184 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.331 0.867 4.253 1.00 0.00 H new ATOM 269 N MET A 20 -5.703 -4.200 0.498 1.00 0.00 N ATOM 270 CA MET A 20 -6.876 -4.474 -0.341 1.00 0.00 C ATOM 271 C MET A 20 -7.356 -3.177 -1.004 1.00 0.00 C ATOM 272 O MET A 20 -7.641 -2.195 -0.311 1.00 0.00 O ATOM 273 CB MET A 20 -7.998 -5.139 0.467 1.00 0.00 C ATOM 274 CG MET A 20 -9.127 -5.595 -0.464 1.00 0.00 C ATOM 275 SD MET A 20 -10.515 -6.433 0.341 1.00 0.00 S ATOM 276 CE MET A 20 -11.530 -6.706 -1.137 1.00 0.00 C ATOM 0 H MET A 20 -5.918 -4.061 1.485 1.00 0.00 H new ATOM 0 HA MET A 20 -6.588 -5.177 -1.123 1.00 0.00 H new ATOM 0 HB2 MET A 20 -7.603 -5.994 1.016 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.387 -4.439 1.206 1.00 0.00 H new ATOM 0 HG2 MET A 20 -9.510 -4.723 -0.994 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.707 -6.265 -1.214 1.00 0.00 H new ATOM 0 HE1 MET A 20 -12.450 -7.220 -0.857 1.00 0.00 H new ATOM 0 HE2 MET A 20 -11.775 -5.747 -1.593 1.00 0.00 H new ATOM 0 HE3 MET A 20 -10.977 -7.316 -1.851 1.00 0.00 H new ATOM 286 N LYS A 21 -7.476 -3.201 -2.339 1.00 0.00 N ATOM 287 CA LYS A 21 -7.770 -2.044 -3.209 1.00 0.00 C ATOM 288 C LYS A 21 -6.779 -0.868 -3.033 1.00 0.00 C ATOM 289 O LYS A 21 -5.816 -0.942 -2.266 1.00 0.00 O ATOM 290 CB LYS A 21 -9.253 -1.623 -3.058 1.00 0.00 C ATOM 291 CG LYS A 21 -10.234 -2.736 -3.472 1.00 0.00 C ATOM 292 CD LYS A 21 -11.705 -2.301 -3.391 1.00 0.00 C ATOM 293 CE LYS A 21 -12.149 -2.014 -1.948 1.00 0.00 C ATOM 294 NZ LYS A 21 -13.589 -1.645 -1.883 1.00 0.00 N ATOM 0 H LYS A 21 -7.366 -4.065 -2.870 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.618 -2.364 -4.240 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.443 -1.344 -2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.438 -0.737 -3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.009 -3.050 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.082 -3.604 -2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.852 -1.408 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.336 -3.082 -3.815 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.970 -2.893 -1.329 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.546 -1.205 -1.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.855 -1.458 -0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.755 -0.792 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.165 -2.427 -2.255 1.00 0.00 H new ATOM 308 N ASN A 22 -6.990 0.217 -3.780 1.00 0.00 N ATOM 309 CA ASN A 22 -6.298 1.499 -3.583 1.00 0.00 C ATOM 310 C ASN A 22 -7.003 2.329 -2.483 1.00 0.00 C ATOM 311 O ASN A 22 -8.198 2.140 -2.229 1.00 0.00 O ATOM 312 CB ASN A 22 -6.220 2.226 -4.941 1.00 0.00 C ATOM 313 CG ASN A 22 -5.284 3.429 -4.955 1.00 0.00 C ATOM 314 OD1 ASN A 22 -4.485 3.655 -4.056 1.00 0.00 O ATOM 315 ND2 ASN A 22 -5.341 4.235 -5.988 1.00 0.00 N ATOM 0 H ASN A 22 -7.656 0.233 -4.552 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.279 1.341 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.893 1.517 -5.701 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.220 2.555 -5.222 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.722 5.044 -6.038 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.004 4.053 -6.741 1.00 0.00 H new ATOM 322 N GLY A 23 -6.292 3.255 -1.834 1.00 0.00 N ATOM 323 CA GLY A 23 -6.842 4.106 -0.772 1.00 0.00 C ATOM 324 C GLY A 23 -5.850 5.125 -0.203 1.00 0.00 C ATOM 325 O GLY A 23 -4.653 5.095 -0.500 1.00 0.00 O ATOM 0 H GLY A 23 -5.308 3.438 -2.032 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.709 4.639 -1.162 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.197 3.471 0.039 1.00 0.00 H new ATOM 329 N SER A 24 -6.350 6.026 0.644 1.00 0.00 N ATOM 330 CA SER A 24 -5.561 7.111 1.250 1.00 0.00 C ATOM 331 C SER A 24 -4.434 6.604 2.156 1.00 0.00 C ATOM 332 O SER A 24 -3.336 7.156 2.131 1.00 0.00 O ATOM 333 CB SER A 24 -6.483 8.059 2.029 1.00 0.00 C ATOM 334 OG SER A 24 -7.251 7.348 2.991 1.00 0.00 O ATOM 0 H SER A 24 -7.328 6.027 0.935 1.00 0.00 H new ATOM 0 HA SER A 24 -5.083 7.648 0.431 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.887 8.823 2.528 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.148 8.575 1.337 1.00 0.00 H new ATOM 0 HG SER A 24 -7.829 7.974 3.475 1.00 0.00 H new ATOM 340 N ASP A 25 -4.643 5.517 2.905 1.00 0.00 N ATOM 341 CA ASP A 25 -3.610 4.968 3.791 1.00 0.00 C ATOM 342 C ASP A 25 -2.471 4.271 3.018 1.00 0.00 C ATOM 343 O ASP A 25 -1.320 4.304 3.454 1.00 0.00 O ATOM 344 CB ASP A 25 -4.253 4.058 4.843 1.00 0.00 C ATOM 345 CG ASP A 25 -3.375 3.965 6.101 1.00 0.00 C ATOM 346 OD1 ASP A 25 -3.167 5.019 6.750 1.00 0.00 O ATOM 347 OD2 ASP A 25 -2.929 2.850 6.457 1.00 0.00 O ATOM 0 H ASP A 25 -5.521 4.998 2.916 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.133 5.800 4.309 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -5.237 4.443 5.110 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.403 3.062 4.425 1.00 0.00 H new ATOM 352 N LEU A 26 -2.761 3.725 1.828 1.00 0.00 N ATOM 353 CA LEU A 26 -1.729 3.254 0.896 1.00 0.00 C ATOM 354 C LEU A 26 -0.952 4.443 0.310 1.00 0.00 C ATOM 355 O LEU A 26 0.270 4.383 0.196 1.00 0.00 O ATOM 356 CB LEU A 26 -2.365 2.389 -0.208 1.00 0.00 C ATOM 357 CG LEU A 26 -1.372 1.969 -1.313 1.00 0.00 C ATOM 358 CD1 LEU A 26 -0.213 1.125 -0.780 1.00 0.00 C ATOM 359 CD2 LEU A 26 -2.094 1.167 -2.391 1.00 0.00 C ATOM 0 H LEU A 26 -3.714 3.598 1.487 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.016 2.632 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.792 1.494 0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.188 2.941 -0.662 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.961 2.892 -1.722 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.452 0.860 -1.602 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.341 1.697 -0.035 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.605 0.217 -0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.384 0.876 -3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.533 0.274 -1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.882 1.777 -2.832 1.00 0.00 H new ATOM 371 N GLN A 27 -1.629 5.549 -0.016 1.00 0.00 N ATOM 372 CA GLN A 27 -0.976 6.766 -0.498 1.00 0.00 C ATOM 373 C GLN A 27 0.002 7.337 0.550 1.00 0.00 C ATOM 374 O GLN A 27 1.130 7.675 0.191 1.00 0.00 O ATOM 375 CB GLN A 27 -2.057 7.763 -0.943 1.00 0.00 C ATOM 376 CG GLN A 27 -1.468 9.002 -1.622 1.00 0.00 C ATOM 377 CD GLN A 27 -2.562 9.888 -2.212 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.798 9.918 -3.415 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.296 10.622 -1.401 1.00 0.00 N ATOM 0 H GLN A 27 -2.644 5.624 0.048 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.354 6.541 -1.364 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.743 7.268 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.642 8.071 -0.076 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.886 9.573 -0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.782 8.695 -2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.114 10.610 -0.397 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.046 11.202 -1.777 1.00 0.00 H new ATOM 388 N ARG A 28 -0.361 7.338 1.846 1.00 0.00 N ATOM 389 CA ARG A 28 0.557 7.655 2.967 1.00 0.00 C ATOM 390 C ARG A 28 1.758 6.708 3.010 1.00 0.00 C ATOM 391 O ARG A 28 2.904 7.154 3.054 1.00 0.00 O ATOM 392 CB ARG A 28 -0.169 7.564 4.321 1.00 0.00 C ATOM 393 CG ARG A 28 -1.296 8.582 4.493 1.00 0.00 C ATOM 394 CD ARG A 28 -2.044 8.324 5.807 1.00 0.00 C ATOM 395 NE ARG A 28 -3.321 9.062 5.850 1.00 0.00 N ATOM 396 CZ ARG A 28 -4.519 8.584 6.145 1.00 0.00 C ATOM 397 NH1 ARG A 28 -4.735 7.347 6.496 1.00 0.00 N ATOM 398 NH2 ARG A 28 -5.557 9.368 6.093 1.00 0.00 N ATOM 0 H ARG A 28 -1.309 7.117 2.152 1.00 0.00 H new ATOM 0 HA ARG A 28 0.906 8.673 2.793 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.579 6.561 4.435 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.558 7.704 5.121 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.887 9.592 4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.987 8.516 3.653 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.235 7.256 5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.420 8.624 6.649 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.275 10.056 5.626 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.957 6.690 6.555 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.682 7.036 6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.445 10.346 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.483 9.004 6.319 1.00 0.00 H new ATOM 412 N HIS A 29 1.489 5.404 2.970 1.00 0.00 N ATOM 413 CA HIS A 29 2.507 4.346 2.995 1.00 0.00 C ATOM 414 C HIS A 29 3.515 4.466 1.833 1.00 0.00 C ATOM 415 O HIS A 29 4.711 4.244 2.020 1.00 0.00 O ATOM 416 CB HIS A 29 1.798 2.979 2.993 1.00 0.00 C ATOM 417 CG HIS A 29 2.742 1.803 2.976 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.241 1.139 4.071 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.280 1.213 1.865 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.071 0.176 3.641 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.164 0.199 2.290 1.00 0.00 N ATOM 0 H HIS A 29 0.537 5.042 2.918 1.00 0.00 H new ATOM 0 HA HIS A 29 3.097 4.452 3.905 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.162 2.909 3.875 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.144 2.921 2.123 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.018 1.343 5.045 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.065 1.478 0.840 1.00 0.00 H new ATOM 0 HE1 HIS A 29 4.592 -0.520 4.282 1.00 0.00 H new ATOM 429 N ILE A 30 3.059 4.860 0.641 1.00 0.00 N ATOM 430 CA ILE A 30 3.913 5.095 -0.530 1.00 0.00 C ATOM 431 C ILE A 30 4.703 6.397 -0.404 1.00 0.00 C ATOM 432 O ILE A 30 5.924 6.390 -0.559 1.00 0.00 O ATOM 433 CB ILE A 30 3.060 5.060 -1.811 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.656 3.599 -2.091 1.00 0.00 C ATOM 435 CG2 ILE A 30 3.834 5.662 -2.994 1.00 0.00 C ATOM 436 CD1 ILE A 30 1.650 3.499 -3.233 1.00 0.00 C ATOM 0 H ILE A 30 2.070 5.028 0.458 1.00 0.00 H new ATOM 0 HA ILE A 30 4.652 4.296 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 30 2.161 5.662 -1.676 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.544 3.017 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.227 3.161 -1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.214 5.628 -3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.092 6.697 -2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.746 5.089 -3.162 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.391 2.453 -3.399 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.751 4.059 -2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.088 3.913 -4.141 1.00 0.00 H new ATOM 448 N TRP A 31 4.032 7.503 -0.078 1.00 0.00 N ATOM 449 CA TRP A 31 4.686 8.792 0.193 1.00 0.00 C ATOM 450 C TRP A 31 5.821 8.674 1.229 1.00 0.00 C ATOM 451 O TRP A 31 6.847 9.349 1.113 1.00 0.00 O ATOM 452 CB TRP A 31 3.633 9.799 0.671 1.00 0.00 C ATOM 453 CG TRP A 31 2.734 10.383 -0.375 1.00 0.00 C ATOM 454 CD1 TRP A 31 2.954 10.368 -1.709 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.494 11.134 -0.187 1.00 0.00 C ATOM 456 NE1 TRP A 31 1.958 11.059 -2.354 1.00 0.00 N ATOM 457 CE2 TRP A 31 1.038 11.575 -1.468 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.718 11.504 0.934 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.115 12.358 -1.626 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.446 12.285 0.786 1.00 0.00 C ATOM 461 CH2 TRP A 31 -0.858 12.718 -0.488 1.00 0.00 C ATOM 0 H TRP A 31 3.016 7.534 0.007 1.00 0.00 H new ATOM 0 HA TRP A 31 5.144 9.136 -0.734 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.010 9.310 1.420 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.149 10.618 1.172 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.789 9.885 -2.195 1.00 0.00 H new ATOM 0 HE1 TRP A 31 1.906 11.176 -3.366 1.00 0.00 H new ATOM 0 HE3 TRP A 31 1.021 11.183 1.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.428 12.680 -2.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.026 12.553 1.657 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.744 13.326 -0.592 1.00 0.00 H new ATOM 472 N ALA A 32 5.685 7.763 2.197 1.00 0.00 N ATOM 473 CA ALA A 32 6.708 7.469 3.200 1.00 0.00 C ATOM 474 C ALA A 32 7.980 6.833 2.594 1.00 0.00 C ATOM 475 O ALA A 32 9.091 7.182 2.999 1.00 0.00 O ATOM 476 CB ALA A 32 6.088 6.573 4.279 1.00 0.00 C ATOM 0 H ALA A 32 4.842 7.199 2.306 1.00 0.00 H new ATOM 0 HA ALA A 32 7.040 8.408 3.642 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.838 6.343 5.036 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.249 7.091 4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.736 5.647 3.825 1.00 0.00 H new ATOM 482 N HIS A 33 7.840 5.965 1.585 1.00 0.00 N ATOM 483 CA HIS A 33 8.968 5.440 0.805 1.00 0.00 C ATOM 484 C HIS A 33 9.585 6.498 -0.132 1.00 0.00 C ATOM 485 O HIS A 33 10.791 6.470 -0.385 1.00 0.00 O ATOM 486 CB HIS A 33 8.530 4.221 -0.014 1.00 0.00 C ATOM 487 CG HIS A 33 8.082 3.032 0.799 1.00 0.00 C ATOM 488 ND1 HIS A 33 8.862 2.271 1.638 1.00 0.00 N ATOM 489 CD2 HIS A 33 6.867 2.416 0.714 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.139 1.218 2.050 1.00 0.00 C ATOM 491 NE2 HIS A 33 6.907 1.237 1.486 1.00 0.00 N ATOM 0 H HIS A 33 6.934 5.604 1.284 1.00 0.00 H new ATOM 0 HA HIS A 33 9.736 5.149 1.522 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.714 4.519 -0.673 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.359 3.914 -0.652 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.826 2.473 1.902 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.018 2.772 0.150 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.490 0.461 2.736 1.00 0.00 H new ATOM 499 N GLU A 34 8.789 7.463 -0.608 1.00 0.00 N ATOM 500 CA GLU A 34 9.268 8.607 -1.403 1.00 0.00 C ATOM 501 C GLU A 34 9.977 9.696 -0.566 1.00 0.00 C ATOM 502 O GLU A 34 10.508 10.659 -1.128 1.00 0.00 O ATOM 503 CB GLU A 34 8.114 9.212 -2.223 1.00 0.00 C ATOM 504 CG GLU A 34 7.610 8.260 -3.314 1.00 0.00 C ATOM 505 CD GLU A 34 6.645 8.987 -4.269 1.00 0.00 C ATOM 506 OE1 GLU A 34 5.430 9.063 -3.970 1.00 0.00 O ATOM 507 OE2 GLU A 34 7.097 9.496 -5.326 1.00 0.00 O ATOM 0 H GLU A 34 7.781 7.474 -0.452 1.00 0.00 H new ATOM 0 HA GLU A 34 10.027 8.212 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.290 9.463 -1.555 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.447 10.143 -2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.455 7.863 -3.876 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.104 7.410 -2.856 1.00 0.00 H new ATOM 514 N GLY A 35 10.021 9.558 0.765 1.00 0.00 N ATOM 515 CA GLY A 35 10.697 10.497 1.667 1.00 0.00 C ATOM 516 C GLY A 35 9.957 11.831 1.838 1.00 0.00 C ATOM 517 O GLY A 35 10.596 12.884 1.914 1.00 0.00 O ATOM 0 H GLY A 35 9.581 8.778 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.813 10.028 2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.699 10.694 1.287 1.00 0.00 H new ATOM 521 N VAL A 36 8.619 11.794 1.865 1.00 0.00 N ATOM 522 CA VAL A 36 7.730 12.961 2.045 1.00 0.00 C ATOM 523 C VAL A 36 8.071 13.804 3.291 1.00 0.00 C ATOM 524 O VAL A 36 8.507 13.272 4.320 1.00 0.00 O ATOM 525 CB VAL A 36 6.260 12.490 2.046 1.00 0.00 C ATOM 526 CG1 VAL A 36 5.908 11.613 3.258 1.00 0.00 C ATOM 527 CG2 VAL A 36 5.257 13.643 1.951 1.00 0.00 C ATOM 0 H VAL A 36 8.102 10.921 1.759 1.00 0.00 H new ATOM 0 HA VAL A 36 7.889 13.634 1.202 1.00 0.00 H new ATOM 0 HB VAL A 36 6.175 11.884 1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.861 11.315 3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.539 10.724 3.259 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.074 12.177 4.176 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.243 13.244 1.956 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.389 14.311 2.802 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.425 14.196 1.027 1.00 0.00 H new ATOM 537 N LYS A 37 7.866 15.125 3.195 1.00 0.00 N ATOM 538 CA LYS A 37 8.163 16.135 4.233 1.00 0.00 C ATOM 539 C LYS A 37 6.938 16.999 4.558 1.00 0.00 C ATOM 540 O LYS A 37 6.291 17.514 3.615 1.00 0.00 O ATOM 541 CB LYS A 37 9.358 17.008 3.801 1.00 0.00 C ATOM 542 CG LYS A 37 10.662 16.207 3.635 1.00 0.00 C ATOM 543 CD LYS A 37 11.830 17.123 3.253 1.00 0.00 C ATOM 544 CE LYS A 37 13.103 16.290 3.055 1.00 0.00 C ATOM 545 NZ LYS A 37 14.258 17.137 2.659 1.00 0.00 N ATOM 546 OXT LYS A 37 6.626 17.156 5.761 1.00 0.00 O ATOM 0 H LYS A 37 7.470 15.543 2.353 1.00 0.00 H new ATOM 0 HA LYS A 37 8.429 15.605 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.119 17.500 2.859 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.513 17.793 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.893 15.687 4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.528 15.444 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.594 17.666 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.990 17.868 4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.339 15.761 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.928 15.533 2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.100 16.540 2.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 14.042 17.622 1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.441 17.843 3.400 1.00 0.00 H new TER 560 LYS A 37 HETATM 561 ZN ZN A 101 5.688 -0.208 1.219 1.00 0.00 ZN