USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 310 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.0358 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.65 K(o=-1.7,f=-3.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (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 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0032) USER MOD Single : A 13 HIS : no HD1:sc= -2.01 K(o=-2,f=-0.79) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0438 K(o=-0.044,f=-1.1) USER MOD Single : A 36 THR OG1 : rot -78:sc= 1.06 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.253 12.948 -28.113 1.00 0.00 N ATOM 2 CA GLY A 1 -16.775 14.137 -27.432 1.00 0.00 C ATOM 3 C GLY A 1 -15.949 13.809 -26.204 1.00 0.00 C ATOM 4 O GLY A 1 -16.466 13.265 -25.228 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.812 13.226 -28.945 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.442 12.372 -28.417 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.848 12.393 -27.466 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.175 14.731 -28.122 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.626 14.752 -27.140 1.00 0.00 H new ATOM 8 N SER A 2 -14.663 14.139 -26.252 1.00 0.00 N ATOM 9 CA SER A 2 -13.763 13.872 -25.136 1.00 0.00 C ATOM 10 C SER A 2 -13.593 15.113 -24.266 1.00 0.00 C ATOM 11 O SER A 2 -12.487 15.431 -23.827 1.00 0.00 O ATOM 12 CB SER A 2 -12.400 13.407 -25.653 1.00 0.00 C ATOM 13 OG SER A 2 -12.426 12.032 -25.994 1.00 0.00 O ATOM 0 H SER A 2 -14.220 14.592 -27.052 1.00 0.00 H new ATOM 0 HA SER A 2 -14.203 13.081 -24.528 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.118 13.996 -26.526 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.640 13.582 -24.892 1.00 0.00 H new ATOM 0 HG SER A 2 -11.544 11.760 -26.323 1.00 0.00 H new ATOM 19 N SER A 3 -14.697 15.812 -24.020 1.00 0.00 N ATOM 20 CA SER A 3 -14.671 17.021 -23.205 1.00 0.00 C ATOM 21 C SER A 3 -14.546 16.676 -21.725 1.00 0.00 C ATOM 22 O SER A 3 -15.250 15.804 -21.217 1.00 0.00 O ATOM 23 CB SER A 3 -15.935 17.849 -23.443 1.00 0.00 C ATOM 24 OG SER A 3 -15.873 18.530 -24.684 1.00 0.00 O ATOM 0 H SER A 3 -15.620 15.562 -24.374 1.00 0.00 H new ATOM 0 HA SER A 3 -13.800 17.608 -23.498 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.809 17.198 -23.425 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.059 18.570 -22.635 1.00 0.00 H new ATOM 0 HG SER A 3 -16.693 19.050 -24.813 1.00 0.00 H new ATOM 30 N GLY A 4 -13.642 17.367 -21.036 1.00 0.00 N ATOM 31 CA GLY A 4 -13.440 17.120 -19.620 1.00 0.00 C ATOM 32 C GLY A 4 -11.986 16.866 -19.278 1.00 0.00 C ATOM 33 O GLY A 4 -11.582 15.723 -19.062 1.00 0.00 O ATOM 0 H GLY A 4 -13.046 18.093 -21.433 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.800 17.976 -19.050 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.037 16.261 -19.315 1.00 0.00 H new ATOM 37 N SER A 5 -11.195 17.934 -19.231 1.00 0.00 N ATOM 38 CA SER A 5 -9.775 17.820 -18.918 1.00 0.00 C ATOM 39 C SER A 5 -9.463 18.462 -17.569 1.00 0.00 C ATOM 40 O SER A 5 -9.752 19.638 -17.347 1.00 0.00 O ATOM 41 CB SER A 5 -8.936 18.477 -20.015 1.00 0.00 C ATOM 42 OG SER A 5 -8.830 17.635 -21.150 1.00 0.00 O ATOM 0 H SER A 5 -11.513 18.887 -19.406 1.00 0.00 H new ATOM 0 HA SER A 5 -9.523 16.761 -18.863 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.388 19.426 -20.303 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.941 18.701 -19.631 1.00 0.00 H new ATOM 0 HG SER A 5 -8.290 18.079 -21.837 1.00 0.00 H new ATOM 48 N SER A 6 -8.871 17.680 -16.672 1.00 0.00 N ATOM 49 CA SER A 6 -8.522 18.170 -15.343 1.00 0.00 C ATOM 50 C SER A 6 -7.660 17.155 -14.600 1.00 0.00 C ATOM 51 O SER A 6 -7.855 15.947 -14.725 1.00 0.00 O ATOM 52 CB SER A 6 -9.789 18.468 -14.538 1.00 0.00 C ATOM 53 OG SER A 6 -9.469 18.997 -13.263 1.00 0.00 O ATOM 0 H SER A 6 -8.623 16.705 -16.841 1.00 0.00 H new ATOM 0 HA SER A 6 -7.950 19.090 -15.460 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.412 19.177 -15.083 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.373 17.555 -14.421 1.00 0.00 H new ATOM 0 HG SER A 6 -10.295 19.181 -12.768 1.00 0.00 H new ATOM 59 N GLY A 7 -6.703 17.656 -13.824 1.00 0.00 N ATOM 60 CA GLY A 7 -5.824 16.781 -13.071 1.00 0.00 C ATOM 61 C GLY A 7 -4.960 15.917 -13.967 1.00 0.00 C ATOM 62 O GLY A 7 -5.322 14.784 -14.286 1.00 0.00 O ATOM 0 H GLY A 7 -6.521 18.652 -13.704 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.184 17.382 -12.425 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.422 16.142 -12.422 1.00 0.00 H new ATOM 66 N HIS A 8 -3.814 16.452 -14.377 1.00 0.00 N ATOM 67 CA HIS A 8 -2.896 15.721 -15.244 1.00 0.00 C ATOM 68 C HIS A 8 -1.701 15.199 -14.452 1.00 0.00 C ATOM 69 O HIS A 8 -0.843 15.969 -14.022 1.00 0.00 O ATOM 70 CB HIS A 8 -2.414 16.619 -16.384 1.00 0.00 C ATOM 71 CG HIS A 8 -3.519 17.106 -17.271 1.00 0.00 C ATOM 72 ND1 HIS A 8 -4.057 18.371 -17.176 1.00 0.00 N ATOM 73 CD2 HIS A 8 -4.185 16.489 -18.274 1.00 0.00 C ATOM 74 CE1 HIS A 8 -5.008 18.512 -18.083 1.00 0.00 C ATOM 75 NE2 HIS A 8 -5.105 17.383 -18.762 1.00 0.00 N ATOM 0 H HIS A 8 -3.499 17.388 -14.123 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.432 14.869 -15.664 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.892 17.478 -15.963 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.690 16.070 -16.987 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.023 15.481 -18.625 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -5.604 19.399 -18.242 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.758 17.205 -19.525 1.00 0.00 H new ATOM 83 N GLY A 9 -1.652 13.884 -14.262 1.00 0.00 N ATOM 84 CA GLY A 9 -0.559 13.281 -13.521 1.00 0.00 C ATOM 85 C GLY A 9 -0.753 13.376 -12.021 1.00 0.00 C ATOM 86 O GLY A 9 -1.732 13.956 -11.552 1.00 0.00 O ATOM 0 H GLY A 9 -2.350 13.225 -14.608 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.465 12.233 -13.806 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.375 13.771 -13.795 1.00 0.00 H new ATOM 90 N GLU A 10 0.180 12.804 -11.267 1.00 0.00 N ATOM 91 CA GLU A 10 0.104 12.825 -9.811 1.00 0.00 C ATOM 92 C GLU A 10 1.495 12.717 -9.193 1.00 0.00 C ATOM 93 O GLU A 10 2.239 11.777 -9.472 1.00 0.00 O ATOM 94 CB GLU A 10 -0.780 11.682 -9.308 1.00 0.00 C ATOM 95 CG GLU A 10 -1.481 11.988 -7.995 1.00 0.00 C ATOM 96 CD GLU A 10 -1.800 10.737 -7.199 1.00 0.00 C ATOM 97 OE1 GLU A 10 -0.948 10.316 -6.390 1.00 0.00 O ATOM 98 OE2 GLU A 10 -2.902 10.180 -7.385 1.00 0.00 O ATOM 0 H GLU A 10 0.997 12.321 -11.640 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.337 13.775 -9.509 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.529 11.453 -10.066 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.168 10.788 -9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.851 12.645 -7.395 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.404 12.530 -8.198 1.00 0.00 H new ATOM 105 N ARG A 11 1.839 13.687 -8.351 1.00 0.00 N ATOM 106 CA ARG A 11 3.140 13.703 -7.694 1.00 0.00 C ATOM 107 C ARG A 11 3.012 13.309 -6.225 1.00 0.00 C ATOM 108 O ARG A 11 3.645 13.905 -5.355 1.00 0.00 O ATOM 109 CB ARG A 11 3.776 15.089 -7.808 1.00 0.00 C ATOM 110 CG ARG A 11 2.960 16.189 -7.149 1.00 0.00 C ATOM 111 CD ARG A 11 3.166 17.527 -7.843 1.00 0.00 C ATOM 112 NE ARG A 11 4.286 18.271 -7.274 1.00 0.00 N ATOM 113 CZ ARG A 11 4.230 18.908 -6.109 1.00 0.00 C ATOM 114 NH1 ARG A 11 3.114 18.890 -5.393 1.00 0.00 N ATOM 115 NH2 ARG A 11 5.292 19.564 -5.658 1.00 0.00 N ATOM 0 H ARG A 11 1.234 14.472 -8.108 1.00 0.00 H new ATOM 0 HA ARG A 11 3.780 12.975 -8.193 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.767 15.063 -7.356 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.913 15.331 -8.862 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.903 15.924 -7.174 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.243 16.275 -6.100 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.343 17.361 -8.906 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.256 18.122 -7.761 1.00 0.00 H new ATOM 0 HE ARG A 11 5.160 18.304 -7.800 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.296 18.386 -5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.074 19.380 -4.499 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.152 19.580 -6.206 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.248 20.053 -4.764 1.00 0.00 H new ATOM 129 N GLY A 12 2.188 12.300 -5.957 1.00 0.00 N ATOM 130 CA GLY A 12 1.992 11.845 -4.594 1.00 0.00 C ATOM 131 C GLY A 12 1.472 10.423 -4.526 1.00 0.00 C ATOM 132 O GLY A 12 1.700 9.627 -5.438 1.00 0.00 O ATOM 0 H GLY A 12 1.653 11.790 -6.660 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.936 11.909 -4.054 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.290 12.510 -4.090 1.00 0.00 H new ATOM 136 N HIS A 13 0.773 10.100 -3.443 1.00 0.00 N ATOM 137 CA HIS A 13 0.221 8.762 -3.259 1.00 0.00 C ATOM 138 C HIS A 13 -1.157 8.828 -2.607 1.00 0.00 C ATOM 139 O HIS A 13 -1.291 9.255 -1.460 1.00 0.00 O ATOM 140 CB HIS A 13 1.162 7.912 -2.406 1.00 0.00 C ATOM 141 CG HIS A 13 2.536 7.772 -2.986 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.038 6.576 -3.452 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.514 8.689 -3.176 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.266 6.762 -3.902 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.579 8.036 -3.747 1.00 0.00 N ATOM 0 H HIS A 13 0.575 10.746 -2.679 1.00 0.00 H new ATOM 0 HA HIS A 13 0.117 8.300 -4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.239 8.356 -1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.728 6.920 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.466 9.738 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.906 6.001 -4.325 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.467 8.465 -4.009 1.00 0.00 H new ATOM 153 N ARG A 14 -2.177 8.404 -3.346 1.00 0.00 N ATOM 154 CA ARG A 14 -3.544 8.417 -2.840 1.00 0.00 C ATOM 155 C ARG A 14 -3.948 7.037 -2.329 1.00 0.00 C ATOM 156 O ARG A 14 -3.687 6.023 -2.976 1.00 0.00 O ATOM 157 CB ARG A 14 -4.511 8.870 -3.935 1.00 0.00 C ATOM 158 CG ARG A 14 -5.975 8.759 -3.539 1.00 0.00 C ATOM 159 CD ARG A 14 -6.875 8.651 -4.760 1.00 0.00 C ATOM 160 NE ARG A 14 -6.810 9.847 -5.596 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.284 9.904 -6.835 1.00 0.00 C ATOM 162 NH1 ARG A 14 -7.855 8.838 -7.380 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.188 11.029 -7.533 1.00 0.00 N ATOM 0 H ARG A 14 -2.082 8.047 -4.297 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.591 9.121 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.292 9.905 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.339 8.272 -4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.116 7.885 -2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.261 9.631 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.584 7.781 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.904 8.489 -4.439 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.377 10.684 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.931 7.972 -6.847 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.218 8.885 -8.332 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.750 11.851 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.553 11.071 -8.485 1.00 0.00 H new ATOM 177 N CYS A 15 -4.585 7.007 -1.163 1.00 0.00 N ATOM 178 CA CYS A 15 -5.024 5.753 -0.564 1.00 0.00 C ATOM 179 C CYS A 15 -6.287 5.236 -1.247 1.00 0.00 C ATOM 180 O CYS A 15 -7.049 6.007 -1.830 1.00 0.00 O ATOM 181 CB CYS A 15 -5.281 5.941 0.933 1.00 0.00 C ATOM 182 SG CYS A 15 -5.587 4.389 1.836 1.00 0.00 S ATOM 0 H CYS A 15 -4.809 7.837 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.231 5.017 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.422 6.444 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.139 6.600 1.063 1.00 0.00 H new ATOM 187 N SER A 16 -6.500 3.926 -1.171 1.00 0.00 N ATOM 188 CA SER A 16 -7.668 3.305 -1.784 1.00 0.00 C ATOM 189 C SER A 16 -8.681 2.887 -0.723 1.00 0.00 C ATOM 190 O SER A 16 -9.884 2.841 -0.982 1.00 0.00 O ATOM 191 CB SER A 16 -7.249 2.090 -2.614 1.00 0.00 C ATOM 192 OG SER A 16 -8.373 1.473 -3.218 1.00 0.00 O ATOM 0 H SER A 16 -5.879 3.275 -0.691 1.00 0.00 H new ATOM 0 HA SER A 16 -8.137 4.039 -2.439 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.542 2.398 -3.384 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.734 1.371 -1.977 1.00 0.00 H new ATOM 0 HG SER A 16 -8.079 0.700 -3.744 1.00 0.00 H new ATOM 198 N ASP A 17 -8.186 2.582 0.471 1.00 0.00 N ATOM 199 CA ASP A 17 -9.047 2.167 1.573 1.00 0.00 C ATOM 200 C ASP A 17 -9.969 3.305 1.999 1.00 0.00 C ATOM 201 O ASP A 17 -11.175 3.113 2.161 1.00 0.00 O ATOM 202 CB ASP A 17 -8.203 1.706 2.762 1.00 0.00 C ATOM 203 CG ASP A 17 -7.776 0.256 2.642 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.619 -0.632 2.885 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.600 0.010 2.303 1.00 0.00 O ATOM 0 H ASP A 17 -7.193 2.614 0.701 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.661 1.335 1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.318 2.337 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.773 1.839 3.682 1.00 0.00 H new ATOM 210 N CYS A 18 -9.395 4.490 2.180 1.00 0.00 N ATOM 211 CA CYS A 18 -10.165 5.658 2.589 1.00 0.00 C ATOM 212 C CYS A 18 -10.276 6.663 1.446 1.00 0.00 C ATOM 213 O CYS A 18 -11.356 7.180 1.163 1.00 0.00 O ATOM 214 CB CYS A 18 -9.516 6.322 3.805 1.00 0.00 C ATOM 215 SG CYS A 18 -7.746 6.700 3.590 1.00 0.00 S ATOM 0 H CYS A 18 -8.399 4.666 2.050 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.168 5.326 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.049 7.246 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.635 5.668 4.669 1.00 0.00 H new ATOM 220 N GLY A 19 -9.151 6.934 0.791 1.00 0.00 N ATOM 221 CA GLY A 19 -9.144 7.876 -0.313 1.00 0.00 C ATOM 222 C GLY A 19 -8.357 9.133 0.002 1.00 0.00 C ATOM 223 O GLY A 19 -8.619 10.196 -0.562 1.00 0.00 O ATOM 0 H GLY A 19 -8.245 6.518 1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.718 7.396 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.170 8.146 -0.562 1.00 0.00 H new ATOM 227 N LYS A 20 -7.390 9.013 0.905 1.00 0.00 N ATOM 228 CA LYS A 20 -6.562 10.148 1.296 1.00 0.00 C ATOM 229 C LYS A 20 -5.492 10.427 0.245 1.00 0.00 C ATOM 230 O LYS A 20 -5.446 9.774 -0.797 1.00 0.00 O ATOM 231 CB LYS A 20 -5.904 9.883 2.652 1.00 0.00 C ATOM 232 CG LYS A 20 -6.729 10.367 3.832 1.00 0.00 C ATOM 233 CD LYS A 20 -5.958 10.248 5.137 1.00 0.00 C ATOM 234 CE LYS A 20 -5.151 11.505 5.423 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.760 11.598 6.857 1.00 0.00 N ATOM 0 H LYS A 20 -7.160 8.140 1.380 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.205 11.025 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.727 8.813 2.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.930 10.371 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.019 11.406 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.649 9.786 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.653 10.066 5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.290 9.388 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.256 11.511 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.736 12.383 5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.212 12.468 7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.615 11.618 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.180 10.773 7.113 1.00 0.00 H new ATOM 249 N PHE A 21 -4.632 11.400 0.528 1.00 0.00 N ATOM 250 CA PHE A 21 -3.561 11.765 -0.393 1.00 0.00 C ATOM 251 C PHE A 21 -2.264 12.038 0.363 1.00 0.00 C ATOM 252 O PHE A 21 -2.283 12.440 1.527 1.00 0.00 O ATOM 253 CB PHE A 21 -3.959 12.997 -1.208 1.00 0.00 C ATOM 254 CG PHE A 21 -3.007 13.308 -2.328 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.117 12.661 -3.548 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.002 14.246 -2.159 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.242 12.945 -4.580 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.125 14.535 -3.188 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.244 13.882 -4.399 1.00 0.00 C ATOM 0 H PHE A 21 -4.656 11.950 1.387 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.396 10.927 -1.071 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.956 12.843 -1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.019 13.859 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.895 11.926 -3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.902 14.757 -1.213 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.339 12.435 -5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.348 15.271 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.558 14.104 -5.203 1.00 0.00 H new ATOM 269 N PHE A 22 -1.138 11.818 -0.307 1.00 0.00 N ATOM 270 CA PHE A 22 0.169 12.039 0.300 1.00 0.00 C ATOM 271 C PHE A 22 1.183 12.500 -0.743 1.00 0.00 C ATOM 272 O PHE A 22 0.868 12.601 -1.930 1.00 0.00 O ATOM 273 CB PHE A 22 0.663 10.758 0.977 1.00 0.00 C ATOM 274 CG PHE A 22 -0.257 10.255 2.052 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.513 9.764 1.734 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.134 10.273 3.381 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.361 9.301 2.722 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.710 9.811 4.373 1.00 0.00 C ATOM 279 CZ PHE A 22 -1.959 9.323 4.043 1.00 0.00 C ATOM 0 H PHE A 22 -1.104 11.487 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 22 0.065 12.822 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.785 9.981 0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.647 10.941 1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.833 9.743 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.110 10.653 3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.338 8.922 2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.393 9.832 5.405 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.620 8.959 4.816 1.00 0.00 H new ATOM 289 N LEU A 23 2.401 12.779 -0.292 1.00 0.00 N ATOM 290 CA LEU A 23 3.462 13.230 -1.186 1.00 0.00 C ATOM 291 C LEU A 23 4.717 12.379 -1.014 1.00 0.00 C ATOM 292 O LEU A 23 5.466 12.164 -1.966 1.00 0.00 O ATOM 293 CB LEU A 23 3.789 14.701 -0.919 1.00 0.00 C ATOM 294 CG LEU A 23 2.742 15.715 -1.381 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.616 15.700 -2.896 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.398 15.428 -0.729 1.00 0.00 C ATOM 0 H LEU A 23 2.678 12.701 0.686 1.00 0.00 H new ATOM 0 HA LEU A 23 3.110 13.122 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.943 14.830 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.735 14.937 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 23 3.067 16.709 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.866 16.428 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.577 15.955 -3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.315 14.706 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.665 16.159 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.066 14.427 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.498 15.492 0.355 1.00 0.00 H new ATOM 308 N GLN A 24 4.936 11.897 0.205 1.00 0.00 N ATOM 309 CA GLN A 24 6.099 11.069 0.500 1.00 0.00 C ATOM 310 C GLN A 24 5.702 9.602 0.636 1.00 0.00 C ATOM 311 O GLN A 24 4.989 9.227 1.566 1.00 0.00 O ATOM 312 CB GLN A 24 6.780 11.547 1.783 1.00 0.00 C ATOM 313 CG GLN A 24 7.175 13.014 1.752 1.00 0.00 C ATOM 314 CD GLN A 24 8.566 13.232 1.190 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.734 13.851 0.139 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.574 12.725 1.890 1.00 0.00 N ATOM 0 H GLN A 24 4.324 12.065 1.003 1.00 0.00 H new ATOM 0 HA GLN A 24 6.800 11.161 -0.330 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.109 11.378 2.625 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.670 10.943 1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.454 13.568 1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.128 13.421 2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.390 12.219 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.533 12.842 1.562 1.00 0.00 H new ATOM 325 N ALA A 25 6.169 8.779 -0.296 1.00 0.00 N ATOM 326 CA ALA A 25 5.864 7.353 -0.278 1.00 0.00 C ATOM 327 C ALA A 25 5.819 6.819 1.149 1.00 0.00 C ATOM 328 O ALA A 25 4.814 6.252 1.578 1.00 0.00 O ATOM 329 CB ALA A 25 6.889 6.584 -1.099 1.00 0.00 C ATOM 0 H ALA A 25 6.760 9.074 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 25 4.879 7.212 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.649 5.521 -1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.870 6.939 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.883 6.741 -0.679 1.00 0.00 H new ATOM 335 N SER A 26 6.913 7.004 1.881 1.00 0.00 N ATOM 336 CA SER A 26 6.999 6.536 3.259 1.00 0.00 C ATOM 337 C SER A 26 5.743 6.911 4.039 1.00 0.00 C ATOM 338 O SER A 26 5.080 6.052 4.620 1.00 0.00 O ATOM 339 CB SER A 26 8.234 7.126 3.944 1.00 0.00 C ATOM 340 OG SER A 26 8.279 8.534 3.789 1.00 0.00 O ATOM 0 H SER A 26 7.752 7.475 1.542 1.00 0.00 H new ATOM 0 HA SER A 26 7.085 5.450 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.221 6.874 5.004 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.135 6.681 3.522 1.00 0.00 H new ATOM 0 HG SER A 26 9.076 8.887 4.237 1.00 0.00 H new ATOM 346 N ASN A 27 5.423 8.201 4.048 1.00 0.00 N ATOM 347 CA ASN A 27 4.246 8.691 4.757 1.00 0.00 C ATOM 348 C ASN A 27 2.984 7.985 4.271 1.00 0.00 C ATOM 349 O ASN A 27 2.040 7.783 5.035 1.00 0.00 O ATOM 350 CB ASN A 27 4.104 10.203 4.567 1.00 0.00 C ATOM 351 CG ASN A 27 5.349 10.959 4.987 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.335 10.361 5.420 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.310 12.280 4.861 1.00 0.00 N ATOM 0 H ASN A 27 5.962 8.925 3.573 1.00 0.00 H new ATOM 0 HA ASN A 27 4.375 8.475 5.818 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.889 10.416 3.520 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.253 10.561 5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.118 12.842 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.472 12.733 4.497 1.00 0.00 H new ATOM 360 N PHE A 28 2.976 7.611 2.996 1.00 0.00 N ATOM 361 CA PHE A 28 1.830 6.927 2.407 1.00 0.00 C ATOM 362 C PHE A 28 1.755 5.481 2.887 1.00 0.00 C ATOM 363 O PHE A 28 0.667 4.927 3.054 1.00 0.00 O ATOM 364 CB PHE A 28 1.916 6.966 0.880 1.00 0.00 C ATOM 365 CG PHE A 28 0.929 6.060 0.201 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.363 6.491 -0.056 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.292 4.779 -0.180 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.274 5.659 -0.680 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.386 3.943 -0.805 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.898 4.384 -1.056 1.00 0.00 C ATOM 0 H PHE A 28 3.750 7.770 2.351 1.00 0.00 H new ATOM 0 HA PHE A 28 0.925 7.445 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.751 7.989 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.924 6.687 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.661 7.488 0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.295 4.429 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.278 6.005 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.682 2.946 -1.097 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.607 3.733 -1.546 1.00 0.00 H new ATOM 380 N ILE A 29 2.917 4.875 3.108 1.00 0.00 N ATOM 381 CA ILE A 29 2.983 3.494 3.569 1.00 0.00 C ATOM 382 C ILE A 29 2.550 3.380 5.027 1.00 0.00 C ATOM 383 O ILE A 29 1.733 2.530 5.376 1.00 0.00 O ATOM 384 CB ILE A 29 4.403 2.918 3.420 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.870 3.024 1.967 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.440 1.471 3.889 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.286 2.537 1.750 1.00 0.00 C ATOM 0 H ILE A 29 3.826 5.319 2.975 1.00 0.00 H new ATOM 0 HA ILE A 29 2.300 2.919 2.944 1.00 0.00 H new ATOM 0 HB ILE A 29 5.082 3.499 4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.195 2.448 1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.799 4.063 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.451 1.078 3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.145 1.421 4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.751 0.876 3.289 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.549 2.642 0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.971 3.129 2.356 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.359 1.489 2.040 1.00 0.00 H new ATOM 399 N GLN A 30 3.104 4.244 5.871 1.00 0.00 N ATOM 400 CA GLN A 30 2.774 4.241 7.292 1.00 0.00 C ATOM 401 C GLN A 30 1.309 4.606 7.512 1.00 0.00 C ATOM 402 O GLN A 30 0.820 4.601 8.642 1.00 0.00 O ATOM 403 CB GLN A 30 3.675 5.218 8.049 1.00 0.00 C ATOM 404 CG GLN A 30 5.140 5.123 7.656 1.00 0.00 C ATOM 405 CD GLN A 30 6.071 5.586 8.759 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.640 6.211 9.729 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.356 5.283 8.617 1.00 0.00 N ATOM 0 H GLN A 30 3.783 4.954 5.596 1.00 0.00 H new ATOM 0 HA GLN A 30 2.940 3.234 7.675 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.325 6.235 7.871 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.581 5.031 9.119 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.376 4.091 7.396 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.313 5.725 6.764 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.670 4.763 7.797 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.029 5.570 9.328 1.00 0.00 H new ATOM 416 N HIS A 31 0.614 4.924 6.424 1.00 0.00 N ATOM 417 CA HIS A 31 -0.795 5.292 6.498 1.00 0.00 C ATOM 418 C HIS A 31 -1.686 4.104 6.147 1.00 0.00 C ATOM 419 O HIS A 31 -2.736 3.901 6.758 1.00 0.00 O ATOM 420 CB HIS A 31 -1.089 6.461 5.557 1.00 0.00 C ATOM 421 CG HIS A 31 -2.529 6.560 5.156 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.491 7.149 5.949 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.168 6.142 4.039 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.660 7.088 5.336 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.491 6.482 4.175 1.00 0.00 N ATOM 0 H HIS A 31 1.004 4.934 5.481 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.012 5.596 7.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.791 7.391 6.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.477 6.358 4.661 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.326 7.566 6.865 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.720 5.635 3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.595 7.469 5.719 1.00 0.00 H new ATOM 433 N ARG A 32 -1.261 3.323 5.160 1.00 0.00 N ATOM 434 CA ARG A 32 -2.022 2.157 4.726 1.00 0.00 C ATOM 435 C ARG A 32 -2.065 1.098 5.824 1.00 0.00 C ATOM 436 O ARG A 32 -2.779 0.102 5.711 1.00 0.00 O ATOM 437 CB ARG A 32 -1.409 1.566 3.455 1.00 0.00 C ATOM 438 CG ARG A 32 -1.328 2.552 2.302 1.00 0.00 C ATOM 439 CD ARG A 32 -2.568 2.485 1.424 1.00 0.00 C ATOM 440 NE ARG A 32 -2.821 1.132 0.938 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.178 0.587 -0.089 1.00 0.00 C ATOM 442 NH1 ARG A 32 -1.247 1.277 -0.734 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.465 -0.651 -0.472 1.00 0.00 N ATOM 0 H ARG A 32 -0.394 3.476 4.645 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.042 2.477 4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.407 1.201 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.999 0.704 3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.212 3.563 2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.444 2.339 1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.432 2.835 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.448 3.159 0.575 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.531 0.574 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.023 2.228 -0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.755 0.856 -1.522 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.180 -1.185 0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.971 -1.068 -1.261 1.00 0.00 H new ATOM 457 N ARG A 33 -1.295 1.320 6.884 1.00 0.00 N ATOM 458 CA ARG A 33 -1.244 0.384 8.001 1.00 0.00 C ATOM 459 C ARG A 33 -2.467 0.543 8.900 1.00 0.00 C ATOM 460 O ARG A 33 -3.103 -0.441 9.279 1.00 0.00 O ATOM 461 CB ARG A 33 0.033 0.599 8.816 1.00 0.00 C ATOM 462 CG ARG A 33 1.063 1.471 8.116 1.00 0.00 C ATOM 463 CD ARG A 33 2.480 1.079 8.505 1.00 0.00 C ATOM 464 NE ARG A 33 2.961 1.839 9.655 1.00 0.00 N ATOM 465 CZ ARG A 33 4.085 1.556 10.305 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.839 0.536 9.918 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.457 2.294 11.343 1.00 0.00 N ATOM 0 H ARG A 33 -0.698 2.140 6.993 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.242 -0.628 7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.228 1.055 9.771 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.480 -0.370 9.037 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.943 1.382 7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.890 2.517 8.371 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.511 0.014 8.735 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.147 1.242 7.658 1.00 0.00 H new ATOM 0 HE ARG A 33 2.404 2.630 9.977 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.557 -0.033 9.120 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.701 0.321 10.418 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.880 3.080 11.643 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.320 2.076 11.841 1.00 0.00 H new ATOM 481 N ILE A 34 -2.789 1.787 9.237 1.00 0.00 N ATOM 482 CA ILE A 34 -3.936 2.074 10.090 1.00 0.00 C ATOM 483 C ILE A 34 -5.131 1.204 9.716 1.00 0.00 C ATOM 484 O ILE A 34 -5.940 0.842 10.571 1.00 0.00 O ATOM 485 CB ILE A 34 -4.346 3.556 10.002 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.278 3.779 8.810 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.114 4.441 9.891 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.767 5.205 8.683 1.00 0.00 C ATOM 0 H ILE A 34 -2.272 2.612 8.933 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.633 1.850 11.113 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.881 3.825 10.913 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.757 3.499 7.894 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.138 3.116 8.903 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.420 5.485 9.830 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.484 4.299 10.769 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.554 4.174 8.995 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.423 5.289 7.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.317 5.483 9.582 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.914 5.872 8.559 1.00 0.00 H new ATOM 500 N HIS A 35 -5.235 0.870 8.434 1.00 0.00 N ATOM 501 CA HIS A 35 -6.330 0.039 7.947 1.00 0.00 C ATOM 502 C HIS A 35 -6.123 -1.420 8.342 1.00 0.00 C ATOM 503 O HIS A 35 -7.078 -2.130 8.660 1.00 0.00 O ATOM 504 CB HIS A 35 -6.449 0.155 6.427 1.00 0.00 C ATOM 505 CG HIS A 35 -6.632 1.562 5.946 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.871 2.137 5.757 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.724 2.511 5.618 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.717 3.378 5.331 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.424 3.630 5.239 1.00 0.00 N ATOM 0 H HIS A 35 -4.574 1.162 7.714 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.253 0.394 8.405 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.554 -0.264 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.292 -0.448 6.090 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.766 1.676 5.921 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.649 2.407 5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.513 4.069 5.098 1.00 0.00 H new ATOM 517 N THR A 36 -4.870 -1.862 8.320 1.00 0.00 N ATOM 518 CA THR A 36 -4.538 -3.236 8.674 1.00 0.00 C ATOM 519 C THR A 36 -5.144 -3.619 10.020 1.00 0.00 C ATOM 520 O THR A 36 -5.628 -4.736 10.198 1.00 0.00 O ATOM 521 CB THR A 36 -3.013 -3.449 8.732 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.456 -2.709 9.825 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.356 -3.013 7.431 1.00 0.00 C ATOM 0 H THR A 36 -4.068 -1.288 8.061 1.00 0.00 H new ATOM 0 HA THR A 36 -4.957 -3.873 7.895 1.00 0.00 H new ATOM 0 HB THR A 36 -2.822 -4.512 8.879 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.383 -1.764 9.577 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.280 -3.173 7.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.761 -3.598 6.605 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.556 -1.955 7.259 1.00 0.00 H new ATOM 531 N GLY A 37 -5.115 -2.684 10.964 1.00 0.00 N ATOM 532 CA GLY A 37 -5.666 -2.943 12.282 1.00 0.00 C ATOM 533 C GLY A 37 -4.610 -2.909 13.369 1.00 0.00 C ATOM 534 O GLY A 37 -3.505 -3.419 13.185 1.00 0.00 O ATOM 0 H GLY A 37 -4.720 -1.752 10.840 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.434 -2.202 12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.153 -3.918 12.284 1.00 0.00 H new ATOM 538 N GLU A 38 -4.950 -2.306 14.504 1.00 0.00 N ATOM 539 CA GLU A 38 -4.021 -2.206 15.623 1.00 0.00 C ATOM 540 C GLU A 38 -4.698 -2.609 16.930 1.00 0.00 C ATOM 541 O GLU A 38 -5.903 -2.420 17.102 1.00 0.00 O ATOM 542 CB GLU A 38 -3.476 -0.781 15.736 1.00 0.00 C ATOM 543 CG GLU A 38 -2.262 -0.523 14.859 1.00 0.00 C ATOM 544 CD GLU A 38 -0.957 -0.848 15.559 1.00 0.00 C ATOM 545 OE1 GLU A 38 -0.817 -0.496 16.749 1.00 0.00 O ATOM 546 OE2 GLU A 38 -0.075 -1.456 14.916 1.00 0.00 O ATOM 0 H GLU A 38 -5.861 -1.880 14.672 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.193 -2.890 15.437 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.264 -0.077 15.468 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.212 -0.583 16.775 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.341 -1.120 13.951 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.255 0.523 14.553 1.00 0.00 H new ATOM 553 N LYS A 39 -3.915 -3.165 17.848 1.00 0.00 N ATOM 554 CA LYS A 39 -4.437 -3.594 19.140 1.00 0.00 C ATOM 555 C LYS A 39 -4.172 -2.540 20.211 1.00 0.00 C ATOM 556 O LYS A 39 -3.045 -2.359 20.673 1.00 0.00 O ATOM 557 CB LYS A 39 -3.804 -4.925 19.552 1.00 0.00 C ATOM 558 CG LYS A 39 -4.468 -6.136 18.920 1.00 0.00 C ATOM 559 CD LYS A 39 -3.622 -7.387 19.088 1.00 0.00 C ATOM 560 CE LYS A 39 -2.494 -7.438 18.070 1.00 0.00 C ATOM 561 NZ LYS A 39 -1.830 -8.771 18.043 1.00 0.00 N ATOM 0 H LYS A 39 -2.916 -3.329 17.721 1.00 0.00 H new ATOM 0 HA LYS A 39 -5.515 -3.725 19.043 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.749 -4.916 19.279 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.852 -5.020 20.637 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.446 -6.294 19.374 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.635 -5.948 17.859 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.206 -7.414 20.095 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.251 -8.270 18.980 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.888 -7.209 17.080 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.757 -6.670 18.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.067 -8.765 17.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.432 -8.979 18.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.527 -9.501 17.793 1.00 0.00 H new ATOM 575 N PRO A 40 -5.234 -1.829 20.617 1.00 0.00 N ATOM 576 CA PRO A 40 -5.141 -0.782 21.640 1.00 0.00 C ATOM 577 C PRO A 40 -4.868 -1.351 23.028 1.00 0.00 C ATOM 578 O PRO A 40 -5.356 -2.426 23.376 1.00 0.00 O ATOM 579 CB PRO A 40 -6.521 -0.120 21.596 1.00 0.00 C ATOM 580 CG PRO A 40 -7.431 -1.175 21.068 1.00 0.00 C ATOM 581 CD PRO A 40 -6.607 -1.991 20.111 1.00 0.00 C ATOM 0 HA PRO A 40 -4.317 -0.095 21.447 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.832 0.212 22.586 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -6.518 0.759 20.951 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.819 -1.795 21.876 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.290 -0.733 20.564 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.913 -3.037 20.108 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.703 -1.628 19.088 1.00 0.00 H new ATOM 589 N SER A 41 -4.084 -0.623 23.817 1.00 0.00 N ATOM 590 CA SER A 41 -3.743 -1.057 25.167 1.00 0.00 C ATOM 591 C SER A 41 -4.980 -1.079 26.059 1.00 0.00 C ATOM 592 O SER A 41 -5.292 -0.097 26.732 1.00 0.00 O ATOM 593 CB SER A 41 -2.682 -0.134 25.769 1.00 0.00 C ATOM 594 OG SER A 41 -1.410 -0.374 25.193 1.00 0.00 O ATOM 0 H SER A 41 -3.673 0.270 23.545 1.00 0.00 H new ATOM 0 HA SER A 41 -3.342 -2.069 25.107 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.967 0.906 25.608 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.631 -0.288 26.847 1.00 0.00 H new ATOM 0 HG SER A 41 -0.750 0.230 25.594 1.00 0.00 H new ATOM 600 N GLY A 42 -5.682 -2.209 26.059 1.00 0.00 N ATOM 601 CA GLY A 42 -6.877 -2.339 26.872 1.00 0.00 C ATOM 602 C GLY A 42 -7.911 -3.251 26.241 1.00 0.00 C ATOM 603 O GLY A 42 -7.899 -4.467 26.437 1.00 0.00 O ATOM 0 H GLY A 42 -5.444 -3.036 25.511 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.605 -2.728 27.853 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.314 -1.353 27.030 1.00 0.00 H new ATOM 607 N PRO A 43 -8.832 -2.661 25.465 1.00 0.00 N ATOM 608 CA PRO A 43 -9.895 -3.410 24.788 1.00 0.00 C ATOM 609 C PRO A 43 -9.360 -4.283 23.658 1.00 0.00 C ATOM 610 O PRO A 43 -8.799 -3.780 22.684 1.00 0.00 O ATOM 611 CB PRO A 43 -10.803 -2.312 24.231 1.00 0.00 C ATOM 612 CG PRO A 43 -9.913 -1.127 24.075 1.00 0.00 C ATOM 613 CD PRO A 43 -8.906 -1.217 25.187 1.00 0.00 C ATOM 0 HA PRO A 43 -10.402 -4.099 25.464 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.241 -2.606 23.277 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -11.629 -2.100 24.909 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -9.422 -1.133 23.102 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.483 -0.200 24.138 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.938 -0.816 24.886 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.225 -0.655 26.065 1.00 0.00 H new ATOM 621 N SER A 44 -9.536 -5.594 23.795 1.00 0.00 N ATOM 622 CA SER A 44 -9.068 -6.537 22.786 1.00 0.00 C ATOM 623 C SER A 44 -10.213 -6.974 21.878 1.00 0.00 C ATOM 624 O SER A 44 -11.323 -7.234 22.341 1.00 0.00 O ATOM 625 CB SER A 44 -8.438 -7.760 23.455 1.00 0.00 C ATOM 626 OG SER A 44 -7.309 -7.393 24.230 1.00 0.00 O ATOM 0 H SER A 44 -9.999 -6.027 24.594 1.00 0.00 H new ATOM 0 HA SER A 44 -8.316 -6.036 22.177 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.175 -8.251 24.090 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.142 -8.482 22.694 1.00 0.00 H new ATOM 0 HG SER A 44 -6.926 -8.192 24.648 1.00 0.00 H new ATOM 632 N SER A 45 -9.934 -7.052 20.581 1.00 0.00 N ATOM 633 CA SER A 45 -10.941 -7.454 19.605 1.00 0.00 C ATOM 634 C SER A 45 -12.286 -6.803 19.913 1.00 0.00 C ATOM 635 O SER A 45 -13.332 -7.444 19.829 1.00 0.00 O ATOM 636 CB SER A 45 -11.089 -8.976 19.591 1.00 0.00 C ATOM 637 OG SER A 45 -10.180 -9.569 18.680 1.00 0.00 O ATOM 0 H SER A 45 -9.019 -6.842 20.181 1.00 0.00 H new ATOM 0 HA SER A 45 -10.612 -7.119 18.621 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.915 -9.371 20.592 1.00 0.00 H new ATOM 0 HB3 SER A 45 -12.110 -9.243 19.317 1.00 0.00 H new ATOM 0 HG SER A 45 -10.294 -10.542 18.691 1.00 0.00 H new ATOM 643 N GLY A 46 -12.249 -5.523 20.272 1.00 0.00 N ATOM 644 CA GLY A 46 -13.470 -4.806 20.588 1.00 0.00 C ATOM 645 C GLY A 46 -13.868 -3.830 19.498 1.00 0.00 C ATOM 646 O GLY A 46 -13.053 -2.989 19.120 1.00 0.00 O ATOM 0 H GLY A 46 -11.395 -4.970 20.349 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.278 -5.521 20.744 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.338 -4.265 21.525 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.176 5.236 3.994 1.00 0.00 ZN