USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 363 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 1 ASP N :NH3+ -159:sc= 0.156 (180deg=0.045) USER MOD Single : A 5 THR OG1 : rot 143:sc= 1.13 USER MOD Single : A 6 ASN : amide:sc= -0.536! C(o=-0.54!,f=-7!) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0.918 (180deg=0.712) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= 1.26 (180deg=1.04) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -95:sc= 1.14 USER MOD Single : A 22 THR OG1 : rot 82:sc= 1.23 USER MOD Single : A 29 SER OG : rot -167:sc= -0.591 USER MOD Single : A 33 ASN : amide:sc= 0.337 K(o=0.34,f=-4.4!) USER MOD Single : A 35 LYS NZ :NH3+ 174:sc=-0.000202 (180deg=-0.0502) USER MOD Single : A 38 THR OG1 : rot 95:sc= 0.173 USER MOD Single : A 40 ASN : amide:sc= -0.0297 K(o=-0.03,f=-2.2!) USER MOD Single : A 47 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 53 SER OG : rot 7:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.277 -0.946 11.662 1.00 0.00 N ATOM 2 CA ASP A 1 -10.020 -0.391 12.997 1.00 0.00 C ATOM 3 C ASP A 1 -8.574 0.103 13.169 1.00 0.00 C ATOM 4 O ASP A 1 -8.334 1.306 13.231 1.00 0.00 O ATOM 5 CB ASP A 1 -10.465 -1.348 14.148 1.00 0.00 C ATOM 6 CG ASP A 1 -9.714 -2.667 14.230 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.014 -3.040 13.260 1.00 0.00 O ATOM 8 OD2 ASP A 1 -9.800 -3.338 15.264 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.299 -0.932 11.471 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.784 -0.374 10.947 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.930 -1.926 11.621 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.654 0.492 13.076 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.349 -0.825 15.097 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.527 -1.562 14.029 1.00 0.00 H new ATOM 15 N ARG A 2 -7.617 -0.800 13.227 1.00 0.00 N ATOM 16 CA ARG A 2 -6.228 -0.421 13.453 1.00 0.00 C ATOM 17 C ARG A 2 -5.342 -0.732 12.251 1.00 0.00 C ATOM 18 O ARG A 2 -4.454 0.050 11.923 1.00 0.00 O ATOM 19 CB ARG A 2 -5.668 -1.070 14.741 1.00 0.00 C ATOM 20 CG ARG A 2 -5.333 -2.554 14.626 1.00 0.00 C ATOM 21 CD ARG A 2 -5.183 -3.197 15.984 1.00 0.00 C ATOM 22 NE ARG A 2 -6.481 -3.376 16.650 1.00 0.00 N ATOM 23 CZ ARG A 2 -6.946 -4.546 17.114 1.00 0.00 C ATOM 24 NH1 ARG A 2 -6.243 -5.654 16.955 1.00 0.00 N ATOM 25 NH2 ARG A 2 -8.122 -4.602 17.719 1.00 0.00 N ATOM 0 H ARG A 2 -7.770 -1.803 13.121 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.215 0.660 13.588 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.768 -0.532 15.038 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.396 -0.939 15.541 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.118 -3.063 14.067 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.409 -2.676 14.061 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.694 -4.165 15.876 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.536 -2.581 16.608 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.070 -2.552 16.768 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.342 -5.622 16.478 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.601 -6.541 17.310 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.677 -3.754 17.834 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.473 -5.493 18.071 1.00 0.00 H new ATOM 39 N ILE A 3 -5.595 -1.852 11.593 1.00 0.00 N ATOM 40 CA ILE A 3 -4.814 -2.257 10.450 1.00 0.00 C ATOM 41 C ILE A 3 -5.332 -1.541 9.195 1.00 0.00 C ATOM 42 O ILE A 3 -6.304 -1.959 8.565 1.00 0.00 O ATOM 43 CB ILE A 3 -4.803 -3.823 10.292 1.00 0.00 C ATOM 44 CG1 ILE A 3 -3.969 -4.277 9.089 1.00 0.00 C ATOM 45 CG2 ILE A 3 -6.203 -4.431 10.256 1.00 0.00 C ATOM 46 CD1 ILE A 3 -2.484 -4.104 9.284 1.00 0.00 C ATOM 0 H ILE A 3 -6.345 -2.498 11.839 1.00 0.00 H new ATOM 0 HA ILE A 3 -3.775 -1.962 10.600 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.320 -4.205 11.192 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.180 -5.327 8.886 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.279 -3.714 8.209 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -6.127 -5.513 10.146 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.725 -4.197 11.183 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.757 -4.018 9.413 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.958 -4.446 8.393 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.260 -3.051 9.456 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.159 -4.690 10.144 1.00 0.00 H new ATOM 58 N CYS A 4 -4.724 -0.438 8.869 1.00 0.00 N ATOM 59 CA CYS A 4 -5.179 0.357 7.787 1.00 0.00 C ATOM 60 C CYS A 4 -4.103 0.645 6.782 1.00 0.00 C ATOM 61 O CYS A 4 -3.880 1.791 6.382 1.00 0.00 O ATOM 62 CB CYS A 4 -5.837 1.614 8.290 1.00 0.00 C ATOM 63 SG CYS A 4 -7.598 1.392 8.706 1.00 0.00 S ATOM 0 H CYS A 4 -3.902 -0.073 9.350 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.930 -0.225 7.253 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.304 1.966 9.173 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.746 2.392 7.532 1.00 0.00 H new ATOM 68 N THR A 5 -3.418 -0.378 6.406 1.00 0.00 N ATOM 69 CA THR A 5 -2.479 -0.324 5.354 1.00 0.00 C ATOM 70 C THR A 5 -3.216 -0.663 4.057 1.00 0.00 C ATOM 71 O THR A 5 -3.778 -1.745 3.932 1.00 0.00 O ATOM 72 CB THR A 5 -1.394 -1.351 5.642 1.00 0.00 C ATOM 73 OG1 THR A 5 -1.902 -2.268 6.647 1.00 0.00 O ATOM 74 CG2 THR A 5 -0.149 -0.660 6.170 1.00 0.00 C ATOM 0 H THR A 5 -3.502 -1.298 6.837 1.00 0.00 H new ATOM 0 HA THR A 5 -2.022 0.661 5.262 1.00 0.00 H new ATOM 0 HB THR A 5 -1.133 -1.886 4.729 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.585 -3.175 6.453 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.622 -1.404 6.373 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.217 0.048 5.427 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.391 -0.128 7.090 1.00 0.00 H new ATOM 82 N ASN A 6 -3.285 0.264 3.142 1.00 0.00 N ATOM 83 CA ASN A 6 -3.995 0.024 1.890 1.00 0.00 C ATOM 84 C ASN A 6 -3.073 0.333 0.726 1.00 0.00 C ATOM 85 O ASN A 6 -2.121 1.091 0.864 1.00 0.00 O ATOM 86 CB ASN A 6 -5.322 0.834 1.803 1.00 0.00 C ATOM 87 CG ASN A 6 -5.187 2.198 1.147 1.00 0.00 C ATOM 88 OD1 ASN A 6 -5.476 2.355 -0.043 1.00 0.00 O ATOM 89 ND2 ASN A 6 -4.713 3.171 1.884 1.00 0.00 N ATOM 0 H ASN A 6 -2.866 1.190 3.226 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.282 -1.027 1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.054 0.249 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.718 0.967 2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.571 4.096 1.478 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.485 3.004 2.864 1.00 0.00 H new ATOM 96 N CYS A 7 -3.360 -0.255 -0.393 1.00 0.00 N ATOM 97 CA CYS A 7 -2.501 -0.190 -1.553 1.00 0.00 C ATOM 98 C CYS A 7 -2.805 1.018 -2.452 1.00 0.00 C ATOM 99 O CYS A 7 -1.893 1.751 -2.841 1.00 0.00 O ATOM 100 CB CYS A 7 -2.629 -1.500 -2.339 1.00 0.00 C ATOM 101 SG CYS A 7 -1.516 -1.670 -3.767 1.00 0.00 S ATOM 0 H CYS A 7 -4.208 -0.804 -0.537 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.476 -0.058 -1.208 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.447 -2.331 -1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.657 -1.594 -2.689 1.00 0.00 H new ATOM 106 N CYS A 8 -4.079 1.242 -2.751 1.00 0.00 N ATOM 107 CA CYS A 8 -4.486 2.295 -3.685 1.00 0.00 C ATOM 108 C CYS A 8 -4.072 3.660 -3.189 1.00 0.00 C ATOM 109 O CYS A 8 -3.370 4.398 -3.870 1.00 0.00 O ATOM 110 CB CYS A 8 -5.998 2.273 -3.899 1.00 0.00 C ATOM 111 SG CYS A 8 -6.577 3.337 -5.273 1.00 0.00 S ATOM 0 H CYS A 8 -4.855 0.707 -2.360 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.983 2.099 -4.632 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.312 1.247 -4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.489 2.589 -2.978 1.00 0.00 H new ATOM 116 N ALA A 9 -4.464 3.964 -1.989 1.00 0.00 N ATOM 117 CA ALA A 9 -4.179 5.246 -1.398 1.00 0.00 C ATOM 118 C ALA A 9 -2.859 5.230 -0.631 1.00 0.00 C ATOM 119 O ALA A 9 -2.659 6.024 0.290 1.00 0.00 O ATOM 120 CB ALA A 9 -5.327 5.693 -0.503 1.00 0.00 C ATOM 0 H ALA A 9 -4.992 3.332 -1.387 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.075 5.969 -2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.091 6.664 -0.066 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.239 5.773 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.473 4.963 0.293 1.00 0.00 H new ATOM 126 N GLY A 10 -1.970 4.339 -0.997 1.00 0.00 N ATOM 127 CA GLY A 10 -0.693 4.293 -0.353 1.00 0.00 C ATOM 128 C GLY A 10 0.294 5.155 -1.067 1.00 0.00 C ATOM 129 O GLY A 10 0.202 5.319 -2.281 1.00 0.00 O ATOM 0 H GLY A 10 -2.111 3.645 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.790 4.624 0.681 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.332 3.265 -0.326 1.00 0.00 H new ATOM 133 N THR A 11 1.225 5.677 -0.331 1.00 0.00 N ATOM 134 CA THR A 11 2.220 6.602 -0.837 1.00 0.00 C ATOM 135 C THR A 11 3.053 5.971 -1.968 1.00 0.00 C ATOM 136 O THR A 11 3.734 4.944 -1.753 1.00 0.00 O ATOM 137 CB THR A 11 3.144 7.030 0.309 1.00 0.00 C ATOM 138 OG1 THR A 11 2.408 6.956 1.563 1.00 0.00 O ATOM 139 CG2 THR A 11 3.625 8.456 0.089 1.00 0.00 C ATOM 0 H THR A 11 1.326 5.474 0.663 1.00 0.00 H new ATOM 0 HA THR A 11 1.703 7.470 -1.246 1.00 0.00 H new ATOM 0 HB THR A 11 4.008 6.367 0.343 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.992 7.227 2.302 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.280 8.749 0.909 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.172 8.514 -0.852 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.767 9.128 0.052 1.00 0.00 H new ATOM 147 N LYS A 12 2.965 6.573 -3.163 1.00 0.00 N ATOM 148 CA LYS A 12 3.663 6.091 -4.354 1.00 0.00 C ATOM 149 C LYS A 12 5.161 5.910 -4.128 1.00 0.00 C ATOM 150 O LYS A 12 5.917 6.885 -4.022 1.00 0.00 O ATOM 151 CB LYS A 12 3.407 7.007 -5.557 1.00 0.00 C ATOM 152 CG LYS A 12 4.119 6.559 -6.828 1.00 0.00 C ATOM 153 CD LYS A 12 3.834 7.480 -7.998 1.00 0.00 C ATOM 154 CE LYS A 12 2.413 7.316 -8.506 1.00 0.00 C ATOM 155 NZ LYS A 12 2.184 8.113 -9.726 1.00 0.00 N ATOM 0 H LYS A 12 2.405 7.410 -3.327 1.00 0.00 H new ATOM 0 HA LYS A 12 3.251 5.105 -4.571 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.335 7.051 -5.748 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.728 8.018 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.193 6.525 -6.648 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.806 5.546 -7.080 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.995 8.515 -7.695 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.536 7.271 -8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.218 6.264 -8.715 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.710 7.623 -7.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.233 7.915 -10.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.264 9.125 -9.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.894 7.862 -10.443 1.00 0.00 H new ATOM 169 N GLY A 13 5.570 4.675 -4.054 1.00 0.00 N ATOM 170 CA GLY A 13 6.957 4.351 -3.855 1.00 0.00 C ATOM 171 C GLY A 13 7.116 3.323 -2.778 1.00 0.00 C ATOM 172 O GLY A 13 8.038 2.507 -2.805 1.00 0.00 O ATOM 0 H GLY A 13 4.954 3.865 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.385 3.978 -4.786 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.510 5.251 -3.588 1.00 0.00 H new ATOM 176 N CYS A 14 6.217 3.350 -1.830 1.00 0.00 N ATOM 177 CA CYS A 14 6.243 2.393 -0.764 1.00 0.00 C ATOM 178 C CYS A 14 5.498 1.149 -1.192 1.00 0.00 C ATOM 179 O CYS A 14 4.329 1.207 -1.587 1.00 0.00 O ATOM 180 CB CYS A 14 5.663 2.973 0.536 1.00 0.00 C ATOM 181 SG CYS A 14 6.850 3.944 1.567 1.00 0.00 S ATOM 0 H CYS A 14 5.457 4.028 -1.777 1.00 0.00 H new ATOM 0 HA CYS A 14 7.280 2.133 -0.552 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.818 3.614 0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.272 2.153 1.138 1.00 0.00 H new ATOM 186 N LYS A 15 6.186 0.044 -1.165 1.00 0.00 N ATOM 187 CA LYS A 15 5.636 -1.221 -1.556 1.00 0.00 C ATOM 188 C LYS A 15 4.835 -1.767 -0.406 1.00 0.00 C ATOM 189 O LYS A 15 5.406 -2.158 0.605 1.00 0.00 O ATOM 190 CB LYS A 15 6.758 -2.223 -1.874 1.00 0.00 C ATOM 191 CG LYS A 15 7.934 -1.670 -2.669 1.00 0.00 C ATOM 192 CD LYS A 15 7.561 -1.332 -4.095 1.00 0.00 C ATOM 193 CE LYS A 15 8.793 -0.963 -4.891 1.00 0.00 C ATOM 194 NZ LYS A 15 8.467 -0.601 -6.276 1.00 0.00 N ATOM 0 H LYS A 15 7.160 -0.004 -0.866 1.00 0.00 H new ATOM 0 HA LYS A 15 5.017 -1.080 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.136 -2.626 -0.935 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.328 -3.057 -2.429 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.314 -0.776 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.742 -2.401 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.063 -2.184 -4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.852 -0.504 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.300 -0.127 -4.408 1.00 0.00 H new ATOM 0 HE3 LYS A 15 9.489 -1.802 -4.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.337 -0.587 -6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.806 -1.300 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.026 0.341 -6.294 1.00 0.00 H new ATOM 208 N TYR A 16 3.544 -1.765 -0.530 1.00 0.00 N ATOM 209 CA TYR A 16 2.705 -2.319 0.487 1.00 0.00 C ATOM 210 C TYR A 16 2.861 -3.819 0.455 1.00 0.00 C ATOM 211 O TYR A 16 2.475 -4.504 -0.501 1.00 0.00 O ATOM 212 CB TYR A 16 1.270 -1.824 0.353 1.00 0.00 C ATOM 213 CG TYR A 16 1.127 -0.415 0.909 1.00 0.00 C ATOM 214 CD1 TYR A 16 1.523 0.686 0.170 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.632 -0.196 2.190 1.00 0.00 C ATOM 216 CE1 TYR A 16 1.428 1.962 0.679 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.534 1.083 2.713 1.00 0.00 C ATOM 218 CZ TYR A 16 0.934 2.160 1.951 1.00 0.00 C ATOM 219 OH TYR A 16 0.844 3.445 2.464 1.00 0.00 O ATOM 0 H TYR A 16 3.045 -1.382 -1.333 1.00 0.00 H new ATOM 0 HA TYR A 16 3.009 -1.978 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.973 -1.837 -0.696 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.598 -2.498 0.883 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.914 0.542 -0.826 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.318 -1.039 2.788 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.740 2.807 0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.147 1.235 3.710 1.00 0.00 H new ATOM 0 HH TYR A 16 0.475 3.410 3.371 1.00 0.00 H new ATOM 229 N PHE A 17 3.486 -4.291 1.474 1.00 0.00 N ATOM 230 CA PHE A 17 4.016 -5.599 1.533 1.00 0.00 C ATOM 231 C PHE A 17 3.697 -6.270 2.853 1.00 0.00 C ATOM 232 O PHE A 17 3.472 -5.609 3.875 1.00 0.00 O ATOM 233 CB PHE A 17 5.530 -5.409 1.247 1.00 0.00 C ATOM 234 CG PHE A 17 6.555 -6.299 1.879 1.00 0.00 C ATOM 235 CD1 PHE A 17 7.035 -6.005 3.141 1.00 0.00 C ATOM 236 CD2 PHE A 17 7.101 -7.360 1.192 1.00 0.00 C ATOM 237 CE1 PHE A 17 8.030 -6.748 3.712 1.00 0.00 C ATOM 238 CE2 PHE A 17 8.098 -8.123 1.764 1.00 0.00 C ATOM 239 CZ PHE A 17 8.567 -7.812 3.029 1.00 0.00 C ATOM 0 H PHE A 17 3.647 -3.750 2.324 1.00 0.00 H new ATOM 0 HA PHE A 17 3.577 -6.282 0.805 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.663 -5.487 0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.781 -4.386 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.616 -5.172 3.686 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.747 -7.596 0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.393 -6.499 4.698 1.00 0.00 H new ATOM 0 HE2 PHE A 17 8.512 -8.962 1.225 1.00 0.00 H new ATOM 0 HZ PHE A 17 9.352 -8.403 3.477 1.00 0.00 H new ATOM 249 N SER A 18 3.604 -7.559 2.800 1.00 0.00 N ATOM 250 CA SER A 18 3.371 -8.368 3.947 1.00 0.00 C ATOM 251 C SER A 18 4.737 -8.681 4.538 1.00 0.00 C ATOM 252 O SER A 18 5.632 -9.156 3.817 1.00 0.00 O ATOM 253 CB SER A 18 2.628 -9.644 3.536 1.00 0.00 C ATOM 254 OG SER A 18 2.025 -10.275 4.649 1.00 0.00 O ATOM 0 H SER A 18 3.691 -8.090 1.934 1.00 0.00 H new ATOM 0 HA SER A 18 2.749 -7.862 4.686 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.865 -9.400 2.797 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.324 -10.334 3.059 1.00 0.00 H new ATOM 0 HG SER A 18 2.622 -10.972 4.993 1.00 0.00 H new ATOM 260 N ASP A 19 4.884 -8.453 5.834 1.00 0.00 N ATOM 261 CA ASP A 19 6.187 -8.473 6.526 1.00 0.00 C ATOM 262 C ASP A 19 6.864 -9.840 6.546 1.00 0.00 C ATOM 263 O ASP A 19 8.029 -9.955 6.923 1.00 0.00 O ATOM 264 CB ASP A 19 6.068 -7.901 7.946 1.00 0.00 C ATOM 265 CG ASP A 19 5.764 -8.917 9.025 1.00 0.00 C ATOM 266 OD1 ASP A 19 4.692 -9.558 8.991 1.00 0.00 O ATOM 267 OD2 ASP A 19 6.592 -9.057 9.954 1.00 0.00 O ATOM 0 H ASP A 19 4.100 -8.245 6.452 1.00 0.00 H new ATOM 0 HA ASP A 19 6.839 -7.830 5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.001 -7.396 8.197 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.284 -7.143 7.951 1.00 0.00 H new ATOM 272 N ASP A 20 6.144 -10.848 6.126 1.00 0.00 N ATOM 273 CA ASP A 20 6.662 -12.210 6.030 1.00 0.00 C ATOM 274 C ASP A 20 7.503 -12.392 4.763 1.00 0.00 C ATOM 275 O ASP A 20 8.177 -13.415 4.587 1.00 0.00 O ATOM 276 CB ASP A 20 5.515 -13.222 6.031 1.00 0.00 C ATOM 277 CG ASP A 20 4.530 -12.999 4.906 1.00 0.00 C ATOM 278 OD1 ASP A 20 4.736 -13.505 3.799 1.00 0.00 O ATOM 279 OD2 ASP A 20 3.520 -12.309 5.123 1.00 0.00 O ATOM 0 H ASP A 20 5.170 -10.757 5.835 1.00 0.00 H new ATOM 0 HA ASP A 20 7.296 -12.384 6.899 1.00 0.00 H new ATOM 0 HB2 ASP A 20 5.926 -14.229 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.989 -13.166 6.984 1.00 0.00 H new ATOM 284 N GLY A 21 7.460 -11.414 3.885 1.00 0.00 N ATOM 285 CA GLY A 21 8.228 -11.494 2.661 1.00 0.00 C ATOM 286 C GLY A 21 7.348 -11.658 1.445 1.00 0.00 C ATOM 287 O GLY A 21 7.731 -12.309 0.468 1.00 0.00 O ATOM 0 H GLY A 21 6.908 -10.563 3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.830 -10.592 2.552 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.920 -12.334 2.723 1.00 0.00 H new ATOM 291 N THR A 22 6.177 -11.067 1.491 1.00 0.00 N ATOM 292 CA THR A 22 5.254 -11.153 0.394 1.00 0.00 C ATOM 293 C THR A 22 4.839 -9.758 -0.077 1.00 0.00 C ATOM 294 O THR A 22 4.134 -9.037 0.624 1.00 0.00 O ATOM 295 CB THR A 22 4.018 -11.992 0.780 1.00 0.00 C ATOM 296 OG1 THR A 22 4.459 -13.283 1.244 1.00 0.00 O ATOM 297 CG2 THR A 22 3.091 -12.186 -0.413 1.00 0.00 C ATOM 0 H THR A 22 5.843 -10.519 2.284 1.00 0.00 H new ATOM 0 HA THR A 22 5.757 -11.654 -0.433 1.00 0.00 H new ATOM 0 HB THR A 22 3.470 -11.465 1.561 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.735 -13.217 2.182 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.229 -12.781 -0.111 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.753 -11.214 -0.773 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.627 -12.702 -1.210 1.00 0.00 H new ATOM 305 N PHE A 23 5.354 -9.367 -1.212 1.00 0.00 N ATOM 306 CA PHE A 23 5.016 -8.116 -1.846 1.00 0.00 C ATOM 307 C PHE A 23 3.591 -8.187 -2.387 1.00 0.00 C ATOM 308 O PHE A 23 3.259 -9.093 -3.154 1.00 0.00 O ATOM 309 CB PHE A 23 6.017 -7.836 -2.986 1.00 0.00 C ATOM 310 CG PHE A 23 5.633 -6.704 -3.899 1.00 0.00 C ATOM 311 CD1 PHE A 23 5.714 -5.392 -3.475 1.00 0.00 C ATOM 312 CD2 PHE A 23 5.186 -6.962 -5.187 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.360 -4.359 -4.318 1.00 0.00 C ATOM 314 CE2 PHE A 23 4.831 -5.933 -6.032 1.00 0.00 C ATOM 315 CZ PHE A 23 4.918 -4.631 -5.596 1.00 0.00 C ATOM 0 H PHE A 23 6.034 -9.919 -1.734 1.00 0.00 H new ATOM 0 HA PHE A 23 5.072 -7.304 -1.121 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.991 -7.617 -2.549 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.131 -8.742 -3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.057 -5.173 -2.475 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.115 -7.983 -5.532 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.429 -3.337 -3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.486 -6.148 -7.033 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.640 -3.822 -6.255 1.00 0.00 H new ATOM 325 N VAL A 24 2.759 -7.254 -1.969 1.00 0.00 N ATOM 326 CA VAL A 24 1.386 -7.209 -2.415 1.00 0.00 C ATOM 327 C VAL A 24 1.290 -6.309 -3.650 1.00 0.00 C ATOM 328 O VAL A 24 0.976 -6.777 -4.757 1.00 0.00 O ATOM 329 CB VAL A 24 0.441 -6.683 -1.289 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.012 -6.708 -1.729 1.00 0.00 C ATOM 331 CG2 VAL A 24 0.621 -7.491 -0.003 1.00 0.00 C ATOM 0 H VAL A 24 3.015 -6.513 -1.316 1.00 0.00 H new ATOM 0 HA VAL A 24 1.066 -8.220 -2.668 1.00 0.00 H new ATOM 0 HB VAL A 24 0.716 -5.647 -1.089 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.643 -6.336 -0.922 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.137 -6.076 -2.608 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.301 -7.730 -1.973 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.048 -7.105 0.766 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.387 -8.538 -0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.653 -7.407 0.338 1.00 0.00 H new ATOM 341 N CYS A 25 1.575 -5.032 -3.462 1.00 0.00 N ATOM 342 CA CYS A 25 1.579 -4.053 -4.540 1.00 0.00 C ATOM 343 C CYS A 25 2.165 -2.755 -4.022 1.00 0.00 C ATOM 344 O CYS A 25 2.206 -2.536 -2.821 1.00 0.00 O ATOM 345 CB CYS A 25 0.159 -3.824 -5.103 1.00 0.00 C ATOM 346 SG CYS A 25 -1.155 -3.663 -3.845 1.00 0.00 S ATOM 0 H CYS A 25 1.812 -4.640 -2.551 1.00 0.00 H new ATOM 0 HA CYS A 25 2.190 -4.432 -5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.168 -2.922 -5.714 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.092 -4.654 -5.764 1.00 0.00 H new ATOM 351 N GLU A 26 2.659 -1.927 -4.902 1.00 0.00 N ATOM 352 CA GLU A 26 3.216 -0.655 -4.506 1.00 0.00 C ATOM 353 C GLU A 26 2.084 0.336 -4.414 1.00 0.00 C ATOM 354 O GLU A 26 1.176 0.304 -5.258 1.00 0.00 O ATOM 355 CB GLU A 26 4.245 -0.180 -5.544 1.00 0.00 C ATOM 356 CG GLU A 26 4.834 1.202 -5.276 1.00 0.00 C ATOM 357 CD GLU A 26 5.649 1.720 -6.433 1.00 0.00 C ATOM 358 OE1 GLU A 26 5.088 2.376 -7.342 1.00 0.00 O ATOM 359 OE2 GLU A 26 6.854 1.471 -6.473 1.00 0.00 O ATOM 0 H GLU A 26 2.689 -2.109 -5.905 1.00 0.00 H new ATOM 0 HA GLU A 26 3.721 -0.748 -3.545 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.059 -0.904 -5.586 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.773 -0.174 -6.526 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.026 1.902 -5.064 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.461 1.159 -4.385 1.00 0.00 H new ATOM 366 N GLY A 27 2.117 1.171 -3.389 1.00 0.00 N ATOM 367 CA GLY A 27 1.128 2.195 -3.251 1.00 0.00 C ATOM 368 C GLY A 27 1.233 3.147 -4.399 1.00 0.00 C ATOM 369 O GLY A 27 2.344 3.530 -4.782 1.00 0.00 O ATOM 0 H GLY A 27 2.820 1.150 -2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.132 1.752 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.268 2.727 -2.310 1.00 0.00 H new ATOM 373 N GLU A 28 0.123 3.512 -4.976 1.00 0.00 N ATOM 374 CA GLU A 28 0.166 4.352 -6.134 1.00 0.00 C ATOM 375 C GLU A 28 -0.699 5.591 -5.965 1.00 0.00 C ATOM 376 O GLU A 28 -1.330 6.075 -6.912 1.00 0.00 O ATOM 377 CB GLU A 28 -0.196 3.560 -7.390 1.00 0.00 C ATOM 378 CG GLU A 28 0.414 4.130 -8.659 1.00 0.00 C ATOM 379 CD GLU A 28 0.534 3.110 -9.747 1.00 0.00 C ATOM 380 OE1 GLU A 28 1.490 2.296 -9.721 1.00 0.00 O ATOM 381 OE2 GLU A 28 -0.308 3.100 -10.663 1.00 0.00 O ATOM 0 H GLU A 28 -0.811 3.244 -4.667 1.00 0.00 H new ATOM 0 HA GLU A 28 1.189 4.707 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.135 2.529 -7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -1.281 3.536 -7.496 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -0.198 4.961 -9.011 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.401 4.534 -8.434 1.00 0.00 H new ATOM 388 N SER A 29 -0.751 6.093 -4.768 1.00 0.00 N ATOM 389 CA SER A 29 -1.408 7.326 -4.526 1.00 0.00 C ATOM 390 C SER A 29 -0.419 8.408 -4.866 1.00 0.00 C ATOM 391 O SER A 29 0.653 8.525 -4.238 1.00 0.00 O ATOM 392 CB SER A 29 -1.860 7.446 -3.068 1.00 0.00 C ATOM 393 OG SER A 29 -2.974 8.317 -2.929 1.00 0.00 O ATOM 0 H SER A 29 -0.340 5.657 -3.942 1.00 0.00 H new ATOM 0 HA SER A 29 -2.310 7.405 -5.133 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.121 6.459 -2.686 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.033 7.814 -2.461 1.00 0.00 H new ATOM 0 HG SER A 29 -3.105 8.531 -1.982 1.00 0.00 H new ATOM 399 N ASP A 30 -0.730 9.129 -5.885 1.00 0.00 N ATOM 400 CA ASP A 30 0.098 10.183 -6.353 1.00 0.00 C ATOM 401 C ASP A 30 -0.520 11.484 -5.937 1.00 0.00 C ATOM 402 O ASP A 30 -1.722 11.664 -6.086 1.00 0.00 O ATOM 403 CB ASP A 30 0.186 10.120 -7.872 1.00 0.00 C ATOM 404 CG ASP A 30 1.149 11.109 -8.457 1.00 0.00 C ATOM 405 OD1 ASP A 30 0.804 12.297 -8.594 1.00 0.00 O ATOM 406 OD2 ASP A 30 2.264 10.708 -8.826 1.00 0.00 O ATOM 0 H ASP A 30 -1.584 9.000 -6.427 1.00 0.00 H new ATOM 0 HA ASP A 30 1.101 10.093 -5.936 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.485 9.115 -8.169 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.804 10.296 -8.293 1.00 0.00 H new ATOM 411 N PRO A 31 0.277 12.397 -5.389 1.00 0.00 N ATOM 412 CA PRO A 31 -0.185 13.731 -4.955 1.00 0.00 C ATOM 413 C PRO A 31 -0.929 14.537 -6.046 1.00 0.00 C ATOM 414 O PRO A 31 -1.558 15.557 -5.752 1.00 0.00 O ATOM 415 CB PRO A 31 1.115 14.435 -4.590 1.00 0.00 C ATOM 416 CG PRO A 31 2.015 13.341 -4.166 1.00 0.00 C ATOM 417 CD PRO A 31 1.706 12.197 -5.070 1.00 0.00 C ATOM 0 HA PRO A 31 -0.913 13.646 -4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.525 14.980 -5.440 1.00 0.00 H new ATOM 0 HB3 PRO A 31 0.964 15.159 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 31 3.060 13.638 -4.252 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.844 13.074 -3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.325 12.214 -5.967 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.879 11.239 -4.581 1.00 0.00 H new ATOM 425 N ARG A 32 -0.823 14.126 -7.294 1.00 0.00 N ATOM 426 CA ARG A 32 -1.532 14.794 -8.356 1.00 0.00 C ATOM 427 C ARG A 32 -2.761 14.005 -8.797 1.00 0.00 C ATOM 428 O ARG A 32 -3.731 14.595 -9.278 1.00 0.00 O ATOM 429 CB ARG A 32 -0.626 15.032 -9.569 1.00 0.00 C ATOM 430 CG ARG A 32 0.539 15.963 -9.324 1.00 0.00 C ATOM 431 CD ARG A 32 1.216 16.346 -10.631 1.00 0.00 C ATOM 432 NE ARG A 32 0.311 17.085 -11.528 1.00 0.00 N ATOM 433 CZ ARG A 32 0.646 17.613 -12.718 1.00 0.00 C ATOM 434 NH1 ARG A 32 1.853 17.426 -13.233 1.00 0.00 N ATOM 435 NH2 ARG A 32 -0.251 18.306 -13.391 1.00 0.00 N ATOM 0 H ARG A 32 -0.253 13.334 -7.593 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.855 15.755 -7.956 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.239 14.071 -9.908 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.230 15.437 -10.381 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.190 16.861 -8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.261 15.482 -8.664 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.094 16.957 -10.419 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.568 15.445 -11.134 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.654 17.207 -11.219 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.544 16.874 -12.725 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.090 17.834 -14.137 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.187 18.437 -13.008 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.009 18.712 -14.295 1.00 0.00 H new ATOM 449 N ASN A 33 -2.735 12.689 -8.624 1.00 0.00 N ATOM 450 CA ASN A 33 -3.802 11.851 -9.166 1.00 0.00 C ATOM 451 C ASN A 33 -4.954 11.618 -8.195 1.00 0.00 C ATOM 452 O ASN A 33 -4.753 11.433 -6.986 1.00 0.00 O ATOM 453 CB ASN A 33 -3.285 10.505 -9.771 1.00 0.00 C ATOM 454 CG ASN A 33 -3.219 9.291 -8.826 1.00 0.00 C ATOM 455 OD1 ASN A 33 -2.930 9.391 -7.636 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.487 8.128 -9.376 1.00 0.00 N ATOM 0 H ASN A 33 -2.003 12.185 -8.123 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.208 12.436 -9.991 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.926 10.244 -10.613 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.286 10.676 -10.172 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.458 7.278 -8.812 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -3.724 8.075 -10.367 1.00 0.00 H new ATOM 463 N PRO A 34 -6.176 11.692 -8.696 1.00 0.00 N ATOM 464 CA PRO A 34 -7.347 11.332 -7.936 1.00 0.00 C ATOM 465 C PRO A 34 -7.556 9.816 -7.981 1.00 0.00 C ATOM 466 O PRO A 34 -7.625 9.216 -9.061 1.00 0.00 O ATOM 467 CB PRO A 34 -8.482 12.057 -8.656 1.00 0.00 C ATOM 468 CG PRO A 34 -8.018 12.233 -10.064 1.00 0.00 C ATOM 469 CD PRO A 34 -6.517 12.188 -10.046 1.00 0.00 C ATOM 0 HA PRO A 34 -7.278 11.604 -6.883 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.404 11.477 -8.617 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -8.691 13.020 -8.189 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.419 11.446 -10.702 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -8.370 13.182 -10.469 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.131 11.526 -10.821 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.088 13.174 -10.226 1.00 0.00 H new ATOM 477 N LYS A 35 -7.625 9.195 -6.842 1.00 0.00 N ATOM 478 CA LYS A 35 -7.792 7.760 -6.800 1.00 0.00 C ATOM 479 C LYS A 35 -9.165 7.370 -6.276 1.00 0.00 C ATOM 480 O LYS A 35 -9.694 7.993 -5.341 1.00 0.00 O ATOM 481 CB LYS A 35 -6.639 7.043 -6.044 1.00 0.00 C ATOM 482 CG LYS A 35 -5.950 7.846 -4.935 1.00 0.00 C ATOM 483 CD LYS A 35 -6.811 7.979 -3.690 1.00 0.00 C ATOM 484 CE LYS A 35 -6.067 8.676 -2.560 1.00 0.00 C ATOM 485 NZ LYS A 35 -5.648 10.057 -2.904 1.00 0.00 N ATOM 0 H LYS A 35 -7.569 9.649 -5.930 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.734 7.407 -7.830 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.035 6.126 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.884 6.748 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.009 7.362 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.704 8.839 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.714 8.540 -3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.129 6.990 -3.360 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.705 8.706 -1.677 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.186 8.090 -2.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.238 10.515 -2.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.938 10.025 -3.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.474 10.600 -3.226 1.00 0.00 H new ATOM 499 N ALA A 36 -9.756 6.389 -6.901 1.00 0.00 N ATOM 500 CA ALA A 36 -11.062 5.906 -6.524 1.00 0.00 C ATOM 501 C ALA A 36 -11.010 4.420 -6.218 1.00 0.00 C ATOM 502 O ALA A 36 -11.127 3.588 -7.118 1.00 0.00 O ATOM 503 CB ALA A 36 -12.056 6.183 -7.633 1.00 0.00 C ATOM 0 H ALA A 36 -9.344 5.896 -7.693 1.00 0.00 H new ATOM 0 HA ALA A 36 -11.384 6.430 -5.624 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -13.039 5.815 -7.340 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.109 7.257 -7.814 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.736 5.677 -8.544 1.00 0.00 H new ATOM 509 N CYS A 37 -10.821 4.090 -4.966 1.00 0.00 N ATOM 510 CA CYS A 37 -10.739 2.704 -4.533 1.00 0.00 C ATOM 511 C CYS A 37 -11.413 2.567 -3.191 1.00 0.00 C ATOM 512 O CYS A 37 -11.723 3.577 -2.549 1.00 0.00 O ATOM 513 CB CYS A 37 -9.275 2.258 -4.404 1.00 0.00 C ATOM 514 SG CYS A 37 -8.274 2.440 -5.918 1.00 0.00 S ATOM 0 H CYS A 37 -10.719 4.769 -4.212 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.233 2.077 -5.275 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -8.805 2.832 -3.605 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -9.256 1.212 -4.098 1.00 0.00 H new ATOM 519 N THR A 38 -11.656 1.347 -2.779 1.00 0.00 N ATOM 520 CA THR A 38 -12.229 1.056 -1.496 1.00 0.00 C ATOM 521 C THR A 38 -11.209 1.400 -0.397 1.00 0.00 C ATOM 522 O THR A 38 -10.011 1.124 -0.544 1.00 0.00 O ATOM 523 CB THR A 38 -12.580 -0.435 -1.445 1.00 0.00 C ATOM 524 OG1 THR A 38 -12.558 -0.957 -2.796 1.00 0.00 O ATOM 525 CG2 THR A 38 -13.965 -0.638 -0.850 1.00 0.00 C ATOM 0 H THR A 38 -11.456 0.518 -3.338 1.00 0.00 H new ATOM 0 HA THR A 38 -13.131 1.647 -1.338 1.00 0.00 H new ATOM 0 HB THR A 38 -11.855 -0.956 -0.820 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.681 -1.353 -2.979 1.00 0.00 H new ATOM 0 HG21 THR A 38 -14.196 -1.703 -0.822 1.00 0.00 H new ATOM 0 HG22 THR A 38 -13.989 -0.235 0.162 1.00 0.00 H new ATOM 0 HG23 THR A 38 -14.704 -0.122 -1.463 1.00 0.00 H new ATOM 533 N LEU A 39 -11.667 2.004 0.673 1.00 0.00 N ATOM 534 CA LEU A 39 -10.795 2.435 1.736 1.00 0.00 C ATOM 535 C LEU A 39 -11.233 1.818 3.045 1.00 0.00 C ATOM 536 O LEU A 39 -11.378 2.498 4.072 1.00 0.00 O ATOM 537 CB LEU A 39 -10.763 3.971 1.838 1.00 0.00 C ATOM 538 CG LEU A 39 -9.387 4.639 1.635 1.00 0.00 C ATOM 539 CD1 LEU A 39 -8.377 4.147 2.669 1.00 0.00 C ATOM 540 CD2 LEU A 39 -8.868 4.400 0.221 1.00 0.00 C ATOM 0 H LEU A 39 -12.654 2.210 0.830 1.00 0.00 H new ATOM 0 HA LEU A 39 -9.783 2.099 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -11.454 4.378 1.099 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -11.141 4.257 2.819 1.00 0.00 H new ATOM 0 HG LEU A 39 -9.516 5.712 1.774 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.417 4.635 2.501 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -8.735 4.386 3.670 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.257 3.068 2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.897 4.881 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.766 3.329 0.047 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.570 4.819 -0.500 1.00 0.00 H new ATOM 552 N ASN A 40 -11.471 0.535 3.007 1.00 0.00 N ATOM 553 CA ASN A 40 -11.855 -0.213 4.206 1.00 0.00 C ATOM 554 C ASN A 40 -10.650 -0.902 4.803 1.00 0.00 C ATOM 555 O ASN A 40 -10.775 -1.858 5.586 1.00 0.00 O ATOM 556 CB ASN A 40 -12.989 -1.220 3.947 1.00 0.00 C ATOM 557 CG ASN A 40 -14.343 -0.576 3.712 1.00 0.00 C ATOM 558 OD1 ASN A 40 -14.710 -0.244 2.573 1.00 0.00 O ATOM 559 ND2 ASN A 40 -15.104 -0.416 4.756 1.00 0.00 N ATOM 0 H ASN A 40 -11.409 -0.030 2.160 1.00 0.00 H new ATOM 0 HA ASN A 40 -12.245 0.511 4.921 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.731 -1.827 3.079 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -13.062 -1.896 4.799 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -16.033 -0.007 4.652 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -14.772 -0.700 5.678 1.00 0.00 H new ATOM 566 N CYS A 41 -9.494 -0.404 4.406 1.00 0.00 N ATOM 567 CA CYS A 41 -8.166 -0.842 4.867 1.00 0.00 C ATOM 568 C CYS A 41 -7.850 -2.311 4.440 1.00 0.00 C ATOM 569 O CYS A 41 -8.763 -3.086 4.141 1.00 0.00 O ATOM 570 CB CYS A 41 -8.081 -0.622 6.383 1.00 0.00 C ATOM 571 SG CYS A 41 -8.494 1.111 6.896 1.00 0.00 S ATOM 0 H CYS A 41 -9.440 0.351 3.723 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.393 -0.243 4.385 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.760 -1.313 6.882 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.074 -0.864 6.722 1.00 0.00 H new ATOM 576 N ASP A 42 -6.580 -2.700 4.352 1.00 0.00 N ATOM 577 CA ASP A 42 -6.285 -4.069 3.918 1.00 0.00 C ATOM 578 C ASP A 42 -5.463 -4.851 4.928 1.00 0.00 C ATOM 579 O ASP A 42 -4.280 -4.574 5.133 1.00 0.00 O ATOM 580 CB ASP A 42 -5.597 -4.115 2.565 1.00 0.00 C ATOM 581 CG ASP A 42 -5.953 -5.390 1.842 1.00 0.00 C ATOM 582 OD1 ASP A 42 -5.399 -6.456 2.161 1.00 0.00 O ATOM 583 OD2 ASP A 42 -6.844 -5.350 0.963 1.00 0.00 O ATOM 0 H ASP A 42 -5.769 -2.119 4.564 1.00 0.00 H new ATOM 0 HA ASP A 42 -7.261 -4.547 3.832 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -5.896 -3.254 1.967 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -4.517 -4.052 2.696 1.00 0.00 H new ATOM 588 N PRO A 43 -6.065 -5.878 5.542 1.00 0.00 N ATOM 589 CA PRO A 43 -5.399 -6.704 6.556 1.00 0.00 C ATOM 590 C PRO A 43 -4.347 -7.676 5.980 1.00 0.00 C ATOM 591 O PRO A 43 -3.681 -8.393 6.729 1.00 0.00 O ATOM 592 CB PRO A 43 -6.552 -7.476 7.200 1.00 0.00 C ATOM 593 CG PRO A 43 -7.596 -7.557 6.141 1.00 0.00 C ATOM 594 CD PRO A 43 -7.461 -6.313 5.308 1.00 0.00 C ATOM 0 HA PRO A 43 -4.830 -6.086 7.251 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.234 -8.469 7.518 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.926 -6.962 8.085 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.459 -8.449 5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.591 -7.622 6.582 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.645 -6.517 4.253 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.175 -5.548 5.614 1.00 0.00 H new ATOM 602 N ARG A 44 -4.196 -7.711 4.660 1.00 0.00 N ATOM 603 CA ARG A 44 -3.175 -8.561 4.049 1.00 0.00 C ATOM 604 C ARG A 44 -1.852 -7.824 4.014 1.00 0.00 C ATOM 605 O ARG A 44 -0.774 -8.434 3.954 1.00 0.00 O ATOM 606 CB ARG A 44 -3.561 -8.965 2.632 1.00 0.00 C ATOM 607 CG ARG A 44 -4.753 -9.886 2.543 1.00 0.00 C ATOM 608 CD ARG A 44 -5.252 -9.981 1.116 1.00 0.00 C ATOM 609 NE ARG A 44 -5.761 -8.688 0.637 1.00 0.00 N ATOM 610 CZ ARG A 44 -6.296 -8.457 -0.563 1.00 0.00 C ATOM 611 NH1 ARG A 44 -6.226 -9.374 -1.525 1.00 0.00 N ATOM 612 NH2 ARG A 44 -6.834 -7.281 -0.820 1.00 0.00 N ATOM 0 H ARG A 44 -4.756 -7.171 4.000 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.087 -9.465 4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.771 -8.064 2.056 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -2.707 -9.452 2.162 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.480 -10.877 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.551 -9.519 3.189 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.443 -10.317 0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.042 -10.730 1.055 1.00 0.00 H new ATOM 0 HE ARG A 44 -5.700 -7.898 1.279 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.760 -10.264 -1.348 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.639 -9.187 -2.439 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.839 -6.555 -0.104 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.245 -7.097 -1.735 1.00 0.00 H new ATOM 626 N ILE A 45 -1.932 -6.519 4.085 1.00 0.00 N ATOM 627 CA ILE A 45 -0.767 -5.686 4.018 1.00 0.00 C ATOM 628 C ILE A 45 -0.300 -5.340 5.403 1.00 0.00 C ATOM 629 O ILE A 45 -1.090 -4.948 6.264 1.00 0.00 O ATOM 630 CB ILE A 45 -1.043 -4.400 3.215 1.00 0.00 C ATOM 631 CG1 ILE A 45 -1.359 -4.779 1.787 1.00 0.00 C ATOM 632 CG2 ILE A 45 0.167 -3.473 3.256 1.00 0.00 C ATOM 633 CD1 ILE A 45 -1.937 -3.653 0.951 1.00 0.00 C ATOM 0 H ILE A 45 -2.808 -6.008 4.191 1.00 0.00 H new ATOM 0 HA ILE A 45 0.016 -6.243 3.503 1.00 0.00 H new ATOM 0 HB ILE A 45 -1.889 -3.871 3.655 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -0.447 -5.138 1.309 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -2.065 -5.610 1.792 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -0.047 -2.570 2.684 1.00 0.00 H new ATOM 0 HG22 ILE A 45 0.385 -3.204 4.290 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.029 -3.981 2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -2.133 -4.013 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -2.868 -3.307 1.400 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -1.226 -2.828 0.910 1.00 0.00 H new ATOM 645 N ALA A 46 0.974 -5.494 5.611 1.00 0.00 N ATOM 646 CA ALA A 46 1.576 -5.215 6.896 1.00 0.00 C ATOM 647 C ALA A 46 1.975 -3.753 6.967 1.00 0.00 C ATOM 648 O ALA A 46 1.549 -3.024 7.864 1.00 0.00 O ATOM 649 CB ALA A 46 2.779 -6.119 7.127 1.00 0.00 C ATOM 0 H ALA A 46 1.631 -5.816 4.900 1.00 0.00 H new ATOM 0 HA ALA A 46 0.849 -5.417 7.683 1.00 0.00 H new ATOM 0 HB1 ALA A 46 3.220 -5.896 8.098 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.461 -7.161 7.104 1.00 0.00 H new ATOM 0 HB3 ALA A 46 3.518 -5.948 6.345 1.00 0.00 H new ATOM 655 N TYR A 47 2.781 -3.329 6.000 1.00 0.00 N ATOM 656 CA TYR A 47 3.237 -1.956 5.898 1.00 0.00 C ATOM 657 C TYR A 47 3.815 -1.709 4.519 1.00 0.00 C ATOM 658 O TYR A 47 4.059 -2.658 3.763 1.00 0.00 O ATOM 659 CB TYR A 47 4.270 -1.592 7.000 1.00 0.00 C ATOM 660 CG TYR A 47 5.312 -2.657 7.326 1.00 0.00 C ATOM 661 CD1 TYR A 47 6.292 -3.024 6.414 1.00 0.00 C ATOM 662 CD2 TYR A 47 5.315 -3.280 8.566 1.00 0.00 C ATOM 663 CE1 TYR A 47 7.240 -3.981 6.727 1.00 0.00 C ATOM 664 CE2 TYR A 47 6.258 -4.231 8.887 1.00 0.00 C ATOM 665 CZ TYR A 47 7.220 -4.578 7.966 1.00 0.00 C ATOM 666 OH TYR A 47 8.159 -5.539 8.289 1.00 0.00 O ATOM 0 H TYR A 47 3.136 -3.936 5.262 1.00 0.00 H new ATOM 0 HA TYR A 47 2.374 -1.308 6.052 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.792 -0.685 6.694 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.726 -1.354 7.914 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.315 -2.554 5.442 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.563 -3.014 9.294 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.992 -4.258 6.003 1.00 0.00 H new ATOM 0 HE2 TYR A 47 6.243 -4.703 9.858 1.00 0.00 H new ATOM 0 HH TYR A 47 8.002 -5.856 9.203 1.00 0.00 H new ATOM 676 N GLY A 48 3.980 -0.462 4.179 1.00 0.00 N ATOM 677 CA GLY A 48 4.560 -0.096 2.922 1.00 0.00 C ATOM 678 C GLY A 48 6.047 0.104 3.046 1.00 0.00 C ATOM 679 O GLY A 48 6.502 1.035 3.711 1.00 0.00 O ATOM 0 H GLY A 48 3.715 0.328 4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.355 -0.872 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 48 4.096 0.821 2.558 1.00 0.00 H new ATOM 683 N VAL A 49 6.795 -0.774 2.443 1.00 0.00 N ATOM 684 CA VAL A 49 8.237 -0.721 2.473 1.00 0.00 C ATOM 685 C VAL A 49 8.759 0.151 1.333 1.00 0.00 C ATOM 686 O VAL A 49 8.536 -0.139 0.164 1.00 0.00 O ATOM 687 CB VAL A 49 8.872 -2.155 2.391 1.00 0.00 C ATOM 688 CG1 VAL A 49 10.382 -2.094 2.171 1.00 0.00 C ATOM 689 CG2 VAL A 49 8.581 -2.928 3.658 1.00 0.00 C ATOM 0 H VAL A 49 6.421 -1.558 1.909 1.00 0.00 H new ATOM 0 HA VAL A 49 8.531 -0.281 3.426 1.00 0.00 H new ATOM 0 HB VAL A 49 8.423 -2.661 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.783 -3.106 2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.593 -1.572 1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.849 -1.560 2.998 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.026 -3.920 3.589 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.004 -2.399 4.512 1.00 0.00 H new ATOM 0 HG23 VAL A 49 7.503 -3.022 3.787 1.00 0.00 H new ATOM 699 N CYS A 50 9.387 1.228 1.677 1.00 0.00 N ATOM 700 CA CYS A 50 10.043 2.071 0.709 1.00 0.00 C ATOM 701 C CYS A 50 11.514 1.676 0.675 1.00 0.00 C ATOM 702 O CYS A 50 12.259 1.976 1.611 1.00 0.00 O ATOM 703 CB CYS A 50 9.880 3.565 1.062 1.00 0.00 C ATOM 704 SG CYS A 50 8.406 4.389 0.330 1.00 0.00 S ATOM 0 H CYS A 50 9.465 1.556 2.640 1.00 0.00 H new ATOM 0 HA CYS A 50 9.590 1.933 -0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.829 3.662 2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.773 4.098 0.736 1.00 0.00 H new ATOM 709 N PRO A 51 11.947 0.958 -0.383 1.00 0.00 N ATOM 710 CA PRO A 51 13.310 0.439 -0.495 1.00 0.00 C ATOM 711 C PRO A 51 14.320 1.541 -0.797 1.00 0.00 C ATOM 712 O PRO A 51 14.606 1.852 -1.963 1.00 0.00 O ATOM 713 CB PRO A 51 13.232 -0.568 -1.664 1.00 0.00 C ATOM 714 CG PRO A 51 11.780 -0.667 -2.014 1.00 0.00 C ATOM 715 CD PRO A 51 11.155 0.616 -1.569 1.00 0.00 C ATOM 0 HA PRO A 51 13.650 -0.013 0.437 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.818 -0.225 -2.517 1.00 0.00 H new ATOM 0 HB3 PRO A 51 13.632 -1.539 -1.372 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.647 -0.813 -3.086 1.00 0.00 H new ATOM 0 HG3 PRO A 51 11.317 -1.519 -1.516 1.00 0.00 H new ATOM 0 HD2 PRO A 51 11.220 1.387 -2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 51 10.099 0.492 -1.330 1.00 0.00 H new ATOM 723 N ARG A 52 14.840 2.135 0.248 1.00 0.00 N ATOM 724 CA ARG A 52 15.805 3.197 0.123 1.00 0.00 C ATOM 725 C ARG A 52 17.162 2.606 -0.161 1.00 0.00 C ATOM 726 O ARG A 52 17.814 2.956 -1.146 1.00 0.00 O ATOM 727 CB ARG A 52 15.861 4.033 1.401 1.00 0.00 C ATOM 728 CG ARG A 52 15.510 5.487 1.196 1.00 0.00 C ATOM 729 CD ARG A 52 14.081 5.645 0.719 1.00 0.00 C ATOM 730 NE ARG A 52 13.849 6.964 0.141 1.00 0.00 N ATOM 731 CZ ARG A 52 12.792 7.736 0.380 1.00 0.00 C ATOM 732 NH1 ARG A 52 11.854 7.340 1.233 1.00 0.00 N ATOM 733 NH2 ARG A 52 12.698 8.923 -0.207 1.00 0.00 N ATOM 0 H ARG A 52 14.605 1.895 1.211 1.00 0.00 H new ATOM 0 HA ARG A 52 15.506 3.848 -0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 52 15.178 3.604 2.134 1.00 0.00 H new ATOM 0 HB3 ARG A 52 16.864 3.967 1.823 1.00 0.00 H new ATOM 0 HG2 ARG A 52 15.646 6.032 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 52 16.190 5.929 0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 52 13.858 4.878 -0.023 1.00 0.00 H new ATOM 0 HD3 ARG A 52 13.399 5.488 1.555 1.00 0.00 H new ATOM 0 HE ARG A 52 14.556 7.325 -0.500 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.943 6.441 1.707 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.045 7.935 1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 52 13.434 9.240 -0.838 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.890 9.518 -0.027 1.00 0.00 H new ATOM 747 N SER A 53 17.562 1.700 0.684 1.00 0.00 N ATOM 748 CA SER A 53 18.813 1.033 0.596 1.00 0.00 C ATOM 749 C SER A 53 18.690 -0.228 1.412 1.00 0.00 C ATOM 750 O SER A 53 19.358 -1.211 1.110 1.00 0.00 O ATOM 751 CB SER A 53 19.942 1.925 1.132 1.00 0.00 C ATOM 752 OG SER A 53 20.156 3.058 0.284 1.00 0.00 O ATOM 753 OXT SER A 53 17.848 -0.240 2.345 1.00 0.00 O ATOM 0 H SER A 53 16.999 1.400 1.480 1.00 0.00 H new ATOM 0 HA SER A 53 19.060 0.801 -0.440 1.00 0.00 H new ATOM 0 HB2 SER A 53 19.695 2.263 2.138 1.00 0.00 H new ATOM 0 HB3 SER A 53 20.862 1.345 1.207 1.00 0.00 H new ATOM 0 HG SER A 53 19.461 3.086 -0.407 1.00 0.00 H new TER 759 SER A 53