USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=13 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 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.0012 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.276 K(o=-0.28,f=-2.9!) USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.0654 (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= -0.0211 X(o=-0.021,f=-0.17) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.392 F(o=-1,f=-0.39) 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= -0.0358 X(o=-0.036,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.00091) USER MOD Single : A 31 HIS : no HE2:sc= -4.91 K(o=-4.9,f=-8.2!) USER MOD Single : A 36 THR OG1 : rot -9:sc= 0.915 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 -10.496 20.468 -26.352 1.00 0.00 N ATOM 2 CA GLY A 1 -10.385 20.568 -24.908 1.00 0.00 C ATOM 3 C GLY A 1 -9.005 20.195 -24.405 1.00 0.00 C ATOM 4 O GLY A 1 -8.093 19.952 -25.196 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.592 21.420 -26.760 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.643 20.012 -26.735 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.332 19.900 -26.597 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.618 21.587 -24.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.126 19.917 -24.444 1.00 0.00 H new ATOM 8 N SER A 2 -8.850 20.150 -23.086 1.00 0.00 N ATOM 9 CA SER A 2 -7.568 19.809 -22.478 1.00 0.00 C ATOM 10 C SER A 2 -7.724 18.651 -21.497 1.00 0.00 C ATOM 11 O SER A 2 -8.754 18.516 -20.838 1.00 0.00 O ATOM 12 CB SER A 2 -6.981 21.026 -21.760 1.00 0.00 C ATOM 13 OG SER A 2 -7.583 21.209 -20.491 1.00 0.00 O ATOM 0 H SER A 2 -9.595 20.345 -22.418 1.00 0.00 H new ATOM 0 HA SER A 2 -6.887 19.501 -23.271 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.905 20.898 -21.640 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.130 21.918 -22.369 1.00 0.00 H new ATOM 0 HG SER A 2 -7.189 21.992 -20.052 1.00 0.00 H new ATOM 19 N SER A 3 -6.692 17.819 -21.406 1.00 0.00 N ATOM 20 CA SER A 3 -6.714 16.669 -20.509 1.00 0.00 C ATOM 21 C SER A 3 -6.304 17.075 -19.096 1.00 0.00 C ATOM 22 O SER A 3 -7.018 16.809 -18.131 1.00 0.00 O ATOM 23 CB SER A 3 -5.781 15.573 -21.027 1.00 0.00 C ATOM 24 OG SER A 3 -5.863 14.411 -20.221 1.00 0.00 O ATOM 0 H SER A 3 -5.830 17.919 -21.942 1.00 0.00 H new ATOM 0 HA SER A 3 -7.733 16.284 -20.477 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.042 15.325 -22.056 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.755 15.940 -21.038 1.00 0.00 H new ATOM 0 HG SER A 3 -5.259 13.725 -20.574 1.00 0.00 H new ATOM 30 N GLY A 4 -5.148 17.723 -18.985 1.00 0.00 N ATOM 31 CA GLY A 4 -4.663 18.155 -17.687 1.00 0.00 C ATOM 32 C GLY A 4 -3.151 18.257 -17.638 1.00 0.00 C ATOM 33 O GLY A 4 -2.480 17.377 -17.100 1.00 0.00 O ATOM 0 H GLY A 4 -4.540 17.956 -19.770 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.098 19.125 -17.444 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.002 17.454 -16.924 1.00 0.00 H new ATOM 37 N SER A 5 -2.613 19.333 -18.204 1.00 0.00 N ATOM 38 CA SER A 5 -1.171 19.544 -18.227 1.00 0.00 C ATOM 39 C SER A 5 -0.604 19.579 -16.811 1.00 0.00 C ATOM 40 O SER A 5 0.423 18.963 -16.527 1.00 0.00 O ATOM 41 CB SER A 5 -0.836 20.847 -18.955 1.00 0.00 C ATOM 42 OG SER A 5 -1.264 20.802 -20.306 1.00 0.00 O ATOM 0 H SER A 5 -3.155 20.072 -18.653 1.00 0.00 H new ATOM 0 HA SER A 5 -0.716 18.710 -18.761 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.314 21.684 -18.447 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.239 21.023 -18.917 1.00 0.00 H new ATOM 0 HG SER A 5 -1.040 21.647 -20.749 1.00 0.00 H new ATOM 48 N SER A 6 -1.281 20.305 -15.927 1.00 0.00 N ATOM 49 CA SER A 6 -0.844 20.424 -14.541 1.00 0.00 C ATOM 50 C SER A 6 -0.376 19.077 -14.001 1.00 0.00 C ATOM 51 O SER A 6 0.773 18.926 -13.588 1.00 0.00 O ATOM 52 CB SER A 6 -1.979 20.969 -13.672 1.00 0.00 C ATOM 53 OG SER A 6 -1.580 21.066 -12.315 1.00 0.00 O ATOM 0 H SER A 6 -2.134 20.820 -16.146 1.00 0.00 H new ATOM 0 HA SER A 6 -0.005 21.119 -14.509 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.281 21.951 -14.037 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.849 20.317 -13.753 1.00 0.00 H new ATOM 0 HG SER A 6 -2.322 21.418 -11.780 1.00 0.00 H new ATOM 59 N GLY A 7 -1.276 18.098 -14.008 1.00 0.00 N ATOM 60 CA GLY A 7 -0.938 16.775 -13.516 1.00 0.00 C ATOM 61 C GLY A 7 -0.052 16.008 -14.478 1.00 0.00 C ATOM 62 O GLY A 7 -0.543 15.366 -15.407 1.00 0.00 O ATOM 0 H GLY A 7 -2.233 18.198 -14.346 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.432 16.866 -12.555 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.854 16.210 -13.342 1.00 0.00 H new ATOM 66 N HIS A 8 1.257 16.076 -14.258 1.00 0.00 N ATOM 67 CA HIS A 8 2.213 15.382 -15.114 1.00 0.00 C ATOM 68 C HIS A 8 2.417 13.944 -14.647 1.00 0.00 C ATOM 69 O HIS A 8 3.027 13.699 -13.607 1.00 0.00 O ATOM 70 CB HIS A 8 3.551 16.122 -15.123 1.00 0.00 C ATOM 71 CG HIS A 8 3.559 17.334 -16.003 1.00 0.00 C ATOM 72 ND1 HIS A 8 3.157 17.310 -17.322 1.00 0.00 N ATOM 73 CD2 HIS A 8 3.922 18.613 -15.745 1.00 0.00 C ATOM 74 CE1 HIS A 8 3.274 18.520 -17.838 1.00 0.00 C ATOM 75 NE2 HIS A 8 3.736 19.329 -16.902 1.00 0.00 N ATOM 0 H HIS A 8 1.680 16.604 -13.495 1.00 0.00 H new ATOM 0 HA HIS A 8 1.810 15.362 -16.126 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.798 16.421 -14.104 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.333 15.438 -15.453 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.289 18.998 -14.805 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.033 18.800 -18.853 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.924 20.325 -17.019 1.00 0.00 H new ATOM 83 N GLY A 9 1.900 12.996 -15.423 1.00 0.00 N ATOM 84 CA GLY A 9 2.036 11.594 -15.072 1.00 0.00 C ATOM 85 C GLY A 9 1.374 11.261 -13.750 1.00 0.00 C ATOM 86 O GLY A 9 0.271 10.716 -13.721 1.00 0.00 O ATOM 0 H GLY A 9 1.390 13.174 -16.288 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.597 10.981 -15.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.094 11.336 -15.020 1.00 0.00 H new ATOM 90 N GLU A 10 2.049 11.589 -12.653 1.00 0.00 N ATOM 91 CA GLU A 10 1.519 11.318 -11.321 1.00 0.00 C ATOM 92 C GLU A 10 1.962 12.391 -10.331 1.00 0.00 C ATOM 93 O GLU A 10 2.799 13.236 -10.649 1.00 0.00 O ATOM 94 CB GLU A 10 1.977 9.941 -10.836 1.00 0.00 C ATOM 95 CG GLU A 10 3.458 9.874 -10.504 1.00 0.00 C ATOM 96 CD GLU A 10 4.307 9.483 -11.698 1.00 0.00 C ATOM 97 OE1 GLU A 10 4.049 8.412 -12.285 1.00 0.00 O ATOM 98 OE2 GLU A 10 5.230 10.250 -12.045 1.00 0.00 O ATOM 0 H GLU A 10 2.963 12.042 -12.660 1.00 0.00 H new ATOM 0 HA GLU A 10 0.431 11.330 -11.381 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.402 9.667 -9.951 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.752 9.201 -11.604 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.787 10.844 -10.131 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.614 9.154 -9.701 1.00 0.00 H new ATOM 105 N ARG A 11 1.395 12.350 -9.130 1.00 0.00 N ATOM 106 CA ARG A 11 1.729 13.319 -8.093 1.00 0.00 C ATOM 107 C ARG A 11 1.299 12.815 -6.719 1.00 0.00 C ATOM 108 O ARG A 11 0.113 12.610 -6.465 1.00 0.00 O ATOM 109 CB ARG A 11 1.061 14.664 -8.388 1.00 0.00 C ATOM 110 CG ARG A 11 1.824 15.857 -7.837 1.00 0.00 C ATOM 111 CD ARG A 11 2.245 15.631 -6.393 1.00 0.00 C ATOM 112 NE ARG A 11 2.653 16.872 -5.740 1.00 0.00 N ATOM 113 CZ ARG A 11 1.817 17.867 -5.466 1.00 0.00 C ATOM 114 NH1 ARG A 11 0.534 17.766 -5.784 1.00 0.00 N ATOM 115 NH2 ARG A 11 2.264 18.965 -4.870 1.00 0.00 N ATOM 0 H ARG A 11 0.702 11.656 -8.851 1.00 0.00 H new ATOM 0 HA ARG A 11 2.811 13.452 -8.089 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.955 14.778 -9.467 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.056 14.661 -7.967 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.707 16.040 -8.450 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.201 16.749 -7.900 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.418 15.186 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.069 14.918 -6.363 1.00 0.00 H new ATOM 0 HE ARG A 11 3.633 16.980 -5.480 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.187 16.923 -6.240 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.106 18.532 -5.572 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.250 19.045 -4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.621 19.729 -4.660 1.00 0.00 H new ATOM 129 N GLY A 12 2.272 12.618 -5.835 1.00 0.00 N ATOM 130 CA GLY A 12 1.975 12.139 -4.498 1.00 0.00 C ATOM 131 C GLY A 12 1.460 10.713 -4.494 1.00 0.00 C ATOM 132 O GLY A 12 1.651 9.974 -5.460 1.00 0.00 O ATOM 0 H GLY A 12 3.261 12.782 -6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.875 12.199 -3.886 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.233 12.791 -4.038 1.00 0.00 H new ATOM 136 N HIS A 13 0.807 10.324 -3.403 1.00 0.00 N ATOM 137 CA HIS A 13 0.265 8.977 -3.277 1.00 0.00 C ATOM 138 C HIS A 13 -1.067 8.994 -2.533 1.00 0.00 C ATOM 139 O HIS A 13 -1.120 9.299 -1.341 1.00 0.00 O ATOM 140 CB HIS A 13 1.257 8.071 -2.547 1.00 0.00 C ATOM 141 CG HIS A 13 2.588 7.970 -3.226 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.631 8.833 -3.263 1.00 0.00 N flip ATOM 143 CD2 HIS A 13 2.967 6.881 -3.982 1.00 0.00 C flip ATOM 144 CE1 HIS A 13 4.611 8.254 -4.031 1.00 0.00 C flip ATOM 145 NE2 HIS A 13 4.186 7.076 -4.452 1.00 0.00 N flip ATOM 0 H HIS A 13 0.641 10.923 -2.594 1.00 0.00 H new ATOM 0 HA HIS A 13 0.096 8.586 -4.280 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.403 8.447 -1.534 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.827 7.073 -2.458 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.362 6.005 -4.162 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.573 8.691 -4.255 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.710 6.428 -5.040 1.00 0.00 H new ATOM 153 N ARG A 14 -2.141 8.668 -3.245 1.00 0.00 N ATOM 154 CA ARG A 14 -3.473 8.648 -2.653 1.00 0.00 C ATOM 155 C ARG A 14 -3.833 7.246 -2.170 1.00 0.00 C ATOM 156 O ARG A 14 -3.435 6.249 -2.772 1.00 0.00 O ATOM 157 CB ARG A 14 -4.512 9.133 -3.666 1.00 0.00 C ATOM 158 CG ARG A 14 -5.943 9.044 -3.161 1.00 0.00 C ATOM 159 CD ARG A 14 -6.919 8.784 -4.297 1.00 0.00 C ATOM 160 NE ARG A 14 -6.632 7.531 -4.990 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.510 6.900 -5.761 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.725 7.402 -5.938 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.174 5.763 -6.358 1.00 0.00 N ATOM 0 H ARG A 14 -2.115 8.414 -4.233 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.472 9.320 -1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.293 10.167 -3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.420 8.544 -4.578 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.021 8.245 -2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.210 9.972 -2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.935 8.756 -3.903 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.876 9.609 -5.008 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.706 7.118 -4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.987 8.275 -5.481 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.397 6.915 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.241 5.373 -6.225 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.849 5.279 -6.950 1.00 0.00 H new ATOM 177 N CYS A 15 -4.588 7.178 -1.078 1.00 0.00 N ATOM 178 CA CYS A 15 -5.002 5.899 -0.513 1.00 0.00 C ATOM 179 C CYS A 15 -6.309 5.424 -1.142 1.00 0.00 C ATOM 180 O CYS A 15 -7.047 6.211 -1.734 1.00 0.00 O ATOM 181 CB CYS A 15 -5.166 6.018 1.003 1.00 0.00 C ATOM 182 SG CYS A 15 -5.852 4.528 1.796 1.00 0.00 S ATOM 0 H CYS A 15 -4.925 7.994 -0.567 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.227 5.165 -0.732 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.195 6.238 1.447 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.816 6.865 1.222 1.00 0.00 H new ATOM 187 N SER A 16 -6.587 4.131 -1.008 1.00 0.00 N ATOM 188 CA SER A 16 -7.802 3.549 -1.565 1.00 0.00 C ATOM 189 C SER A 16 -8.753 3.111 -0.456 1.00 0.00 C ATOM 190 O SER A 16 -9.973 3.134 -0.623 1.00 0.00 O ATOM 191 CB SER A 16 -7.458 2.356 -2.459 1.00 0.00 C ATOM 192 OG SER A 16 -7.061 1.237 -1.685 1.00 0.00 O ATOM 0 H SER A 16 -5.987 3.467 -0.519 1.00 0.00 H new ATOM 0 HA SER A 16 -8.299 4.312 -2.165 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.323 2.093 -3.068 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.657 2.631 -3.145 1.00 0.00 H new ATOM 0 HG SER A 16 -6.848 0.487 -2.279 1.00 0.00 H new ATOM 198 N ASP A 17 -8.186 2.712 0.677 1.00 0.00 N ATOM 199 CA ASP A 17 -8.982 2.268 1.816 1.00 0.00 C ATOM 200 C ASP A 17 -9.920 3.375 2.287 1.00 0.00 C ATOM 201 O ASP A 17 -11.120 3.157 2.456 1.00 0.00 O ATOM 202 CB ASP A 17 -8.070 1.832 2.964 1.00 0.00 C ATOM 203 CG ASP A 17 -7.306 0.562 2.646 1.00 0.00 C ATOM 204 OD1 ASP A 17 -7.899 -0.532 2.761 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.116 0.661 2.281 1.00 0.00 O ATOM 0 H ASP A 17 -7.178 2.687 0.832 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.584 1.417 1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.363 2.632 3.187 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.669 1.677 3.861 1.00 0.00 H new ATOM 210 N CYS A 18 -9.364 4.564 2.499 1.00 0.00 N ATOM 211 CA CYS A 18 -10.149 5.705 2.953 1.00 0.00 C ATOM 212 C CYS A 18 -10.305 6.736 1.838 1.00 0.00 C ATOM 213 O CYS A 18 -11.397 7.248 1.600 1.00 0.00 O ATOM 214 CB CYS A 18 -9.490 6.352 4.173 1.00 0.00 C ATOM 215 SG CYS A 18 -7.741 6.798 3.923 1.00 0.00 S ATOM 0 H CYS A 18 -8.373 4.762 2.363 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.139 5.345 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.048 7.249 4.441 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.562 5.667 5.018 1.00 0.00 H new ATOM 220 N GLY A 19 -9.202 7.035 1.158 1.00 0.00 N ATOM 221 CA GLY A 19 -9.237 8.002 0.077 1.00 0.00 C ATOM 222 C GLY A 19 -8.474 9.270 0.408 1.00 0.00 C ATOM 223 O GLY A 19 -8.873 10.365 0.013 1.00 0.00 O ATOM 0 H GLY A 19 -8.285 6.625 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.816 7.552 -0.822 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.273 8.254 -0.148 1.00 0.00 H new ATOM 227 N LYS A 20 -7.374 9.122 1.139 1.00 0.00 N ATOM 228 CA LYS A 20 -6.553 10.264 1.525 1.00 0.00 C ATOM 229 C LYS A 20 -5.469 10.531 0.485 1.00 0.00 C ATOM 230 O LYS A 20 -5.355 9.810 -0.506 1.00 0.00 O ATOM 231 CB LYS A 20 -5.913 10.019 2.893 1.00 0.00 C ATOM 232 CG LYS A 20 -6.746 10.532 4.055 1.00 0.00 C ATOM 233 CD LYS A 20 -6.018 10.367 5.379 1.00 0.00 C ATOM 234 CE LYS A 20 -5.165 11.583 5.702 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.624 11.530 7.088 1.00 0.00 N ATOM 0 H LYS A 20 -7.031 8.223 1.476 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.199 11.140 1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.747 8.949 3.021 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.935 10.499 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.983 11.584 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.693 9.994 4.090 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.744 10.208 6.177 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.387 9.479 5.340 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.340 11.646 4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.761 12.487 5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.048 12.377 7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.411 11.495 7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.034 10.681 7.198 1.00 0.00 H new ATOM 249 N PHE A 21 -4.674 11.569 0.720 1.00 0.00 N ATOM 250 CA PHE A 21 -3.598 11.931 -0.196 1.00 0.00 C ATOM 251 C PHE A 21 -2.300 12.187 0.563 1.00 0.00 C ATOM 252 O PHE A 21 -2.317 12.597 1.724 1.00 0.00 O ATOM 253 CB PHE A 21 -3.983 13.172 -1.004 1.00 0.00 C ATOM 254 CG PHE A 21 -3.029 13.479 -2.123 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.151 12.845 -3.349 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.009 14.400 -1.947 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.274 13.126 -4.380 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.130 14.685 -2.975 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.262 14.046 -4.193 1.00 0.00 C ATOM 0 H PHE A 21 -4.754 12.175 1.537 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.440 11.096 -0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.982 13.031 -1.417 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.033 14.031 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.940 12.123 -3.501 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.900 14.901 -0.996 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.381 12.626 -5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.340 15.407 -2.826 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.575 14.266 -4.997 1.00 0.00 H new ATOM 269 N PHE A 22 -1.175 11.942 -0.100 1.00 0.00 N ATOM 270 CA PHE A 22 0.133 12.144 0.512 1.00 0.00 C ATOM 271 C PHE A 22 1.167 12.548 -0.535 1.00 0.00 C ATOM 272 O PHE A 22 0.898 12.510 -1.737 1.00 0.00 O ATOM 273 CB PHE A 22 0.587 10.870 1.228 1.00 0.00 C ATOM 274 CG PHE A 22 -0.394 10.376 2.252 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.638 9.902 1.866 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.073 10.384 3.599 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.543 9.448 2.806 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.974 9.930 4.544 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.210 9.460 4.147 1.00 0.00 C ATOM 0 H PHE A 22 -1.143 11.603 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 22 0.045 12.950 1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.753 10.087 0.488 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.544 11.058 1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.903 9.887 0.819 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.893 10.749 3.915 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.510 9.084 2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.711 9.943 5.592 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.915 9.103 4.883 1.00 0.00 H new ATOM 289 N LEU A 23 2.350 12.936 -0.071 1.00 0.00 N ATOM 290 CA LEU A 23 3.425 13.348 -0.966 1.00 0.00 C ATOM 291 C LEU A 23 4.667 12.488 -0.758 1.00 0.00 C ATOM 292 O LEU A 23 5.381 12.172 -1.709 1.00 0.00 O ATOM 293 CB LEU A 23 3.767 14.822 -0.740 1.00 0.00 C ATOM 294 CG LEU A 23 2.720 15.833 -1.206 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.554 15.772 -2.716 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.389 15.582 -0.511 1.00 0.00 C ATOM 0 H LEU A 23 2.589 12.974 0.920 1.00 0.00 H new ATOM 0 HA LEU A 23 3.081 13.214 -1.992 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.941 14.975 0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.705 15.039 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 23 3.064 16.832 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.805 16.499 -3.029 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.505 16.002 -3.196 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.233 14.772 -3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.656 16.311 -0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.039 14.577 -0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.518 15.678 0.567 1.00 0.00 H new ATOM 308 N GLN A 24 4.917 12.112 0.492 1.00 0.00 N ATOM 309 CA GLN A 24 6.073 11.287 0.825 1.00 0.00 C ATOM 310 C GLN A 24 5.675 9.820 0.953 1.00 0.00 C ATOM 311 O GLN A 24 4.938 9.443 1.863 1.00 0.00 O ATOM 312 CB GLN A 24 6.712 11.769 2.128 1.00 0.00 C ATOM 313 CG GLN A 24 7.100 13.239 2.107 1.00 0.00 C ATOM 314 CD GLN A 24 8.474 13.472 1.512 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.615 14.136 0.485 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.499 12.925 2.156 1.00 0.00 N ATOM 0 H GLN A 24 4.335 12.365 1.291 1.00 0.00 H new ATOM 0 HA GLN A 24 6.799 11.379 0.017 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.017 11.597 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.600 11.170 2.331 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.361 13.798 1.533 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.077 13.631 3.124 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.337 12.382 3.004 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.448 13.048 1.802 1.00 0.00 H new ATOM 325 N ALA A 25 6.168 8.996 0.033 1.00 0.00 N ATOM 326 CA ALA A 25 5.866 7.570 0.044 1.00 0.00 C ATOM 327 C ALA A 25 5.823 7.029 1.469 1.00 0.00 C ATOM 328 O ALA A 25 4.795 6.526 1.922 1.00 0.00 O ATOM 329 CB ALA A 25 6.891 6.807 -0.782 1.00 0.00 C ATOM 0 H ALA A 25 6.778 9.292 -0.729 1.00 0.00 H new ATOM 0 HA ALA A 25 4.881 7.429 -0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.653 5.743 -0.765 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.870 7.167 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.885 6.963 -0.363 1.00 0.00 H new ATOM 335 N SER A 26 6.947 7.136 2.172 1.00 0.00 N ATOM 336 CA SER A 26 7.038 6.653 3.545 1.00 0.00 C ATOM 337 C SER A 26 5.773 6.993 4.326 1.00 0.00 C ATOM 338 O SER A 26 5.131 6.116 4.901 1.00 0.00 O ATOM 339 CB SER A 26 8.259 7.258 4.240 1.00 0.00 C ATOM 340 OG SER A 26 8.321 8.659 4.035 1.00 0.00 O ATOM 0 H SER A 26 7.806 7.553 1.813 1.00 0.00 H new ATOM 0 HA SER A 26 7.145 5.569 3.516 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.216 7.045 5.308 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.167 6.791 3.858 1.00 0.00 H new ATOM 0 HG SER A 26 9.109 9.022 4.491 1.00 0.00 H new ATOM 346 N ASN A 27 5.422 8.275 4.342 1.00 0.00 N ATOM 347 CA ASN A 27 4.234 8.733 5.053 1.00 0.00 C ATOM 348 C ASN A 27 2.981 8.047 4.517 1.00 0.00 C ATOM 349 O ASN A 27 2.048 7.761 5.268 1.00 0.00 O ATOM 350 CB ASN A 27 4.091 10.251 4.925 1.00 0.00 C ATOM 351 CG ASN A 27 5.229 10.997 5.596 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.388 10.864 5.205 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.900 11.787 6.611 1.00 0.00 N ATOM 0 H ASN A 27 5.943 9.015 3.871 1.00 0.00 H new ATOM 0 HA ASN A 27 4.348 8.472 6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.054 10.522 3.870 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.145 10.563 5.367 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.622 12.315 7.101 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.925 11.866 6.900 1.00 0.00 H new ATOM 360 N PHE A 28 2.967 7.785 3.215 1.00 0.00 N ATOM 361 CA PHE A 28 1.829 7.132 2.578 1.00 0.00 C ATOM 362 C PHE A 28 1.768 5.655 2.955 1.00 0.00 C ATOM 363 O PHE A 28 0.687 5.077 3.072 1.00 0.00 O ATOM 364 CB PHE A 28 1.915 7.279 1.057 1.00 0.00 C ATOM 365 CG PHE A 28 1.020 6.331 0.312 1.00 0.00 C ATOM 366 CD1 PHE A 28 1.455 5.055 -0.011 1.00 0.00 C ATOM 367 CD2 PHE A 28 -0.257 6.715 -0.066 1.00 0.00 C ATOM 368 CE1 PHE A 28 0.633 4.180 -0.696 1.00 0.00 C ATOM 369 CE2 PHE A 28 -1.083 5.844 -0.751 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.637 4.576 -1.068 1.00 0.00 C ATOM 0 H PHE A 28 3.731 8.015 2.580 1.00 0.00 H new ATOM 0 HA PHE A 28 0.919 7.617 2.932 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.656 8.302 0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.946 7.116 0.742 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.448 4.741 0.276 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.611 7.706 0.177 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.983 3.188 -0.940 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.077 6.155 -1.038 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.280 3.895 -1.606 1.00 0.00 H new ATOM 380 N ILE A 29 2.936 5.050 3.143 1.00 0.00 N ATOM 381 CA ILE A 29 3.016 3.641 3.508 1.00 0.00 C ATOM 382 C ILE A 29 2.489 3.407 4.919 1.00 0.00 C ATOM 383 O ILE A 29 1.581 2.603 5.127 1.00 0.00 O ATOM 384 CB ILE A 29 4.462 3.118 3.418 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.004 3.294 1.998 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.523 1.656 3.837 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.419 2.787 1.825 1.00 0.00 C ATOM 0 H ILE A 29 3.840 5.513 3.049 1.00 0.00 H new ATOM 0 HA ILE A 29 2.396 3.095 2.797 1.00 0.00 H new ATOM 0 HB ILE A 29 5.086 3.697 4.099 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.351 2.769 1.301 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.970 4.351 1.733 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.551 1.300 3.768 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.173 1.557 4.864 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.889 1.062 3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.738 2.944 0.795 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.084 3.329 2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.455 1.723 2.058 1.00 0.00 H new ATOM 399 N GLN A 30 3.065 4.117 5.885 1.00 0.00 N ATOM 400 CA GLN A 30 2.651 3.987 7.277 1.00 0.00 C ATOM 401 C GLN A 30 1.172 4.318 7.439 1.00 0.00 C ATOM 402 O GLN A 30 0.589 4.102 8.503 1.00 0.00 O ATOM 403 CB GLN A 30 3.492 4.904 8.168 1.00 0.00 C ATOM 404 CG GLN A 30 4.989 4.763 7.945 1.00 0.00 C ATOM 405 CD GLN A 30 5.798 5.128 9.174 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.742 4.441 10.195 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.557 6.213 9.083 1.00 0.00 N ATOM 0 H GLN A 30 3.818 4.787 5.729 1.00 0.00 H new ATOM 0 HA GLN A 30 2.807 2.952 7.581 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.202 5.939 7.986 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.267 4.688 9.212 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.215 3.736 7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.290 5.400 7.114 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.573 6.753 8.218 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.124 6.507 9.878 1.00 0.00 H new ATOM 416 N HIS A 31 0.568 4.843 6.377 1.00 0.00 N ATOM 417 CA HIS A 31 -0.845 5.204 6.402 1.00 0.00 C ATOM 418 C HIS A 31 -1.711 4.041 5.925 1.00 0.00 C ATOM 419 O HIS A 31 -2.796 3.805 6.455 1.00 0.00 O ATOM 420 CB HIS A 31 -1.095 6.433 5.528 1.00 0.00 C ATOM 421 CG HIS A 31 -2.515 6.566 5.073 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.507 7.120 5.855 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.109 6.215 3.908 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.649 7.102 5.192 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.435 6.558 4.007 1.00 0.00 N ATOM 0 H HIS A 31 1.035 5.028 5.489 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.117 5.439 7.431 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.815 7.327 6.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.445 6.385 4.654 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.379 7.486 6.798 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.629 5.751 3.059 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.597 7.470 5.556 1.00 0.00 H new ATOM 433 N ARG A 32 -1.223 3.320 4.921 1.00 0.00 N ATOM 434 CA ARG A 32 -1.954 2.184 4.372 1.00 0.00 C ATOM 435 C ARG A 32 -2.034 1.047 5.387 1.00 0.00 C ATOM 436 O ARG A 32 -2.787 0.090 5.203 1.00 0.00 O ATOM 437 CB ARG A 32 -1.281 1.690 3.089 1.00 0.00 C ATOM 438 CG ARG A 32 -1.196 2.747 2.001 1.00 0.00 C ATOM 439 CD ARG A 32 -2.406 2.699 1.081 1.00 0.00 C ATOM 440 NE ARG A 32 -2.471 1.450 0.327 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.162 1.306 -0.798 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.844 2.328 -1.297 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.173 0.137 -1.427 1.00 0.00 N ATOM 0 H ARG A 32 -0.326 3.502 4.472 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.967 2.513 4.140 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.275 1.343 3.327 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.832 0.831 2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.123 3.735 2.457 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.288 2.597 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.315 2.814 1.671 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.368 3.539 0.388 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.958 0.644 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.839 3.228 -0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.374 2.214 -2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.650 -0.652 -1.046 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.704 0.028 -2.291 1.00 0.00 H new ATOM 457 N ARG A 33 -1.253 1.159 6.456 1.00 0.00 N ATOM 458 CA ARG A 33 -1.235 0.140 7.499 1.00 0.00 C ATOM 459 C ARG A 33 -2.442 0.285 8.421 1.00 0.00 C ATOM 460 O ARG A 33 -3.083 -0.704 8.780 1.00 0.00 O ATOM 461 CB ARG A 33 0.057 0.237 8.313 1.00 0.00 C ATOM 462 CG ARG A 33 1.135 1.077 7.648 1.00 0.00 C ATOM 463 CD ARG A 33 2.525 0.535 7.942 1.00 0.00 C ATOM 464 NE ARG A 33 2.621 -0.897 7.672 1.00 0.00 N ATOM 465 CZ ARG A 33 3.723 -1.611 7.879 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.814 -1.029 8.355 1.00 0.00 N ATOM 467 NH2 ARG A 33 3.733 -2.910 7.609 1.00 0.00 N ATOM 0 H ARG A 33 -0.624 1.945 6.623 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.282 -0.837 7.019 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.171 0.662 9.291 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.445 -0.767 8.484 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.971 1.095 6.571 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.063 2.107 7.998 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.258 1.068 7.336 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.775 0.725 8.986 1.00 0.00 H new ATOM 0 HE ARG A 33 1.798 -1.375 7.305 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.810 -0.031 8.564 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.658 -1.579 8.513 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.895 -3.361 7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.579 -3.457 7.768 1.00 0.00 H new ATOM 481 N ILE A 34 -2.745 1.521 8.801 1.00 0.00 N ATOM 482 CA ILE A 34 -3.875 1.794 9.681 1.00 0.00 C ATOM 483 C ILE A 34 -5.071 0.916 9.328 1.00 0.00 C ATOM 484 O ILE A 34 -5.831 0.503 10.204 1.00 0.00 O ATOM 485 CB ILE A 34 -4.300 3.273 9.610 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.212 3.507 8.404 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.075 4.173 9.537 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.740 4.921 8.311 1.00 0.00 C ATOM 0 H ILE A 34 -2.224 2.350 8.514 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.547 1.567 10.695 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.855 3.520 10.515 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.663 3.272 7.492 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.054 2.816 8.456 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.391 5.215 9.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.460 4.023 10.424 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.495 3.927 8.647 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.379 5.014 7.433 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.317 5.153 9.206 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.905 5.616 8.227 1.00 0.00 H new ATOM 500 N HIS A 35 -5.231 0.633 8.039 1.00 0.00 N ATOM 501 CA HIS A 35 -6.333 -0.199 7.570 1.00 0.00 C ATOM 502 C HIS A 35 -6.002 -1.680 7.729 1.00 0.00 C ATOM 503 O HIS A 35 -6.880 -2.498 8.006 1.00 0.00 O ATOM 504 CB HIS A 35 -6.647 0.111 6.106 1.00 0.00 C ATOM 505 CG HIS A 35 -6.643 1.575 5.790 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.677 2.421 6.130 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.721 2.343 5.162 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.393 3.646 5.724 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.211 3.625 5.134 1.00 0.00 N ATOM 0 H HIS A 35 -4.612 0.968 7.301 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.210 0.026 8.177 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.916 -0.391 5.472 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.624 -0.304 5.857 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.529 2.144 6.619 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.776 2.009 4.759 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.020 4.516 5.853 1.00 0.00 H new ATOM 517 N THR A 36 -4.729 -2.019 7.551 1.00 0.00 N ATOM 518 CA THR A 36 -4.282 -3.401 7.672 1.00 0.00 C ATOM 519 C THR A 36 -4.648 -3.980 9.035 1.00 0.00 C ATOM 520 O THR A 36 -4.091 -3.584 10.058 1.00 0.00 O ATOM 521 CB THR A 36 -2.760 -3.520 7.469 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.070 -2.885 8.551 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.339 -2.886 6.152 1.00 0.00 C ATOM 0 H THR A 36 -3.989 -1.355 7.322 1.00 0.00 H new ATOM 0 HA THR A 36 -4.790 -3.966 6.891 1.00 0.00 H new ATOM 0 HB THR A 36 -2.501 -4.578 7.445 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.711 -2.387 9.100 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.260 -2.982 6.030 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.843 -3.390 5.328 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.611 -1.831 6.153 1.00 0.00 H new ATOM 531 N GLY A 37 -5.588 -4.920 9.041 1.00 0.00 N ATOM 532 CA GLY A 37 -6.012 -5.538 10.284 1.00 0.00 C ATOM 533 C GLY A 37 -6.211 -7.034 10.149 1.00 0.00 C ATOM 534 O GLY A 37 -5.342 -7.818 10.529 1.00 0.00 O ATOM 0 H GLY A 37 -6.064 -5.265 8.207 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.268 -5.342 11.056 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.944 -5.079 10.615 1.00 0.00 H new ATOM 538 N GLU A 38 -7.358 -7.431 9.608 1.00 0.00 N ATOM 539 CA GLU A 38 -7.668 -8.844 9.427 1.00 0.00 C ATOM 540 C GLU A 38 -6.540 -9.559 8.689 1.00 0.00 C ATOM 541 O GLU A 38 -5.992 -9.040 7.716 1.00 0.00 O ATOM 542 CB GLU A 38 -8.980 -9.006 8.655 1.00 0.00 C ATOM 543 CG GLU A 38 -9.735 -10.279 9.000 1.00 0.00 C ATOM 544 CD GLU A 38 -11.077 -10.369 8.300 1.00 0.00 C ATOM 545 OE1 GLU A 38 -12.077 -9.880 8.867 1.00 0.00 O ATOM 546 OE2 GLU A 38 -11.128 -10.928 7.184 1.00 0.00 O ATOM 0 H GLU A 38 -8.088 -6.794 9.288 1.00 0.00 H new ATOM 0 HA GLU A 38 -7.776 -9.295 10.413 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.620 -8.147 8.858 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.766 -8.998 7.586 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.128 -11.142 8.727 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.888 -10.325 10.078 1.00 0.00 H new ATOM 553 N LYS A 39 -6.197 -10.753 9.159 1.00 0.00 N ATOM 554 CA LYS A 39 -5.135 -11.541 8.545 1.00 0.00 C ATOM 555 C LYS A 39 -5.713 -12.604 7.616 1.00 0.00 C ATOM 556 O LYS A 39 -6.659 -13.314 7.959 1.00 0.00 O ATOM 557 CB LYS A 39 -4.275 -12.204 9.624 1.00 0.00 C ATOM 558 CG LYS A 39 -2.896 -12.614 9.136 1.00 0.00 C ATOM 559 CD LYS A 39 -1.949 -12.873 10.295 1.00 0.00 C ATOM 560 CE LYS A 39 -1.353 -11.579 10.827 1.00 0.00 C ATOM 561 NZ LYS A 39 -0.065 -11.812 11.537 1.00 0.00 N ATOM 0 H LYS A 39 -6.639 -11.197 9.964 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.512 -10.868 7.955 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.165 -11.516 10.462 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.795 -13.085 10.001 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.978 -13.512 8.524 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.487 -11.830 8.499 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -2.483 -13.385 11.095 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.148 -13.537 9.970 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.192 -10.887 10.001 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.062 -11.105 11.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.309 -10.906 11.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -0.223 -12.453 12.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.620 -12.241 10.882 1.00 0.00 H new ATOM 575 N PRO A 40 -5.133 -12.719 6.412 1.00 0.00 N ATOM 576 CA PRO A 40 -5.573 -13.694 5.411 1.00 0.00 C ATOM 577 C PRO A 40 -5.245 -15.128 5.814 1.00 0.00 C ATOM 578 O PRO A 40 -4.462 -15.360 6.735 1.00 0.00 O ATOM 579 CB PRO A 40 -4.786 -13.298 4.159 1.00 0.00 C ATOM 580 CG PRO A 40 -3.572 -12.608 4.678 1.00 0.00 C ATOM 581 CD PRO A 40 -4.001 -11.905 5.937 1.00 0.00 C ATOM 0 HA PRO A 40 -6.654 -13.677 5.275 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.521 -14.173 3.565 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.370 -12.641 3.515 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -2.775 -13.322 4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.184 -11.898 3.947 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -3.196 -11.868 6.671 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.300 -10.876 5.741 1.00 0.00 H new ATOM 589 N SER A 41 -5.850 -16.086 5.119 1.00 0.00 N ATOM 590 CA SER A 41 -5.624 -17.498 5.408 1.00 0.00 C ATOM 591 C SER A 41 -4.302 -17.970 4.810 1.00 0.00 C ATOM 592 O SER A 41 -4.276 -18.848 3.948 1.00 0.00 O ATOM 593 CB SER A 41 -6.776 -18.343 4.859 1.00 0.00 C ATOM 594 OG SER A 41 -7.907 -18.276 5.710 1.00 0.00 O ATOM 0 H SER A 41 -6.500 -15.911 4.353 1.00 0.00 H new ATOM 0 HA SER A 41 -5.577 -17.619 6.490 1.00 0.00 H new ATOM 0 HB2 SER A 41 -7.045 -17.993 3.862 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.455 -19.379 4.757 1.00 0.00 H new ATOM 0 HG SER A 41 -8.630 -18.822 5.337 1.00 0.00 H new ATOM 600 N GLY A 42 -3.205 -17.380 5.275 1.00 0.00 N ATOM 601 CA GLY A 42 -1.894 -17.752 4.776 1.00 0.00 C ATOM 602 C GLY A 42 -0.807 -17.580 5.818 1.00 0.00 C ATOM 603 O GLY A 42 -0.265 -18.550 6.347 1.00 0.00 O ATOM 0 H GLY A 42 -3.201 -16.651 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.916 -18.791 4.446 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.655 -17.145 3.903 1.00 0.00 H new ATOM 607 N PRO A 43 -0.471 -16.318 6.126 1.00 0.00 N ATOM 608 CA PRO A 43 0.562 -15.992 7.113 1.00 0.00 C ATOM 609 C PRO A 43 0.131 -16.329 8.536 1.00 0.00 C ATOM 610 O PRO A 43 -0.694 -15.631 9.126 1.00 0.00 O ATOM 611 CB PRO A 43 0.742 -14.481 6.952 1.00 0.00 C ATOM 612 CG PRO A 43 -0.557 -14.001 6.404 1.00 0.00 C ATOM 613 CD PRO A 43 -1.076 -15.113 5.534 1.00 0.00 C ATOM 0 HA PRO A 43 1.476 -16.563 6.951 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.969 -14.006 7.906 1.00 0.00 H new ATOM 0 HB3 PRO A 43 1.566 -14.250 6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -1.259 -13.773 7.206 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -0.423 -13.085 5.828 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.165 -15.161 5.549 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.777 -14.983 4.494 1.00 0.00 H new ATOM 621 N SER A 44 0.695 -17.401 9.082 1.00 0.00 N ATOM 622 CA SER A 44 0.367 -17.832 10.436 1.00 0.00 C ATOM 623 C SER A 44 1.611 -18.328 11.166 1.00 0.00 C ATOM 624 O SER A 44 2.463 -18.995 10.579 1.00 0.00 O ATOM 625 CB SER A 44 -0.691 -18.937 10.400 1.00 0.00 C ATOM 626 OG SER A 44 -1.889 -18.476 9.798 1.00 0.00 O ATOM 0 H SER A 44 1.382 -17.987 8.608 1.00 0.00 H new ATOM 0 HA SER A 44 -0.032 -16.974 10.977 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.308 -19.794 9.846 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.898 -19.280 11.414 1.00 0.00 H new ATOM 0 HG SER A 44 -2.549 -19.201 9.785 1.00 0.00 H new ATOM 632 N SER A 45 1.709 -17.997 12.449 1.00 0.00 N ATOM 633 CA SER A 45 2.850 -18.404 13.260 1.00 0.00 C ATOM 634 C SER A 45 2.400 -19.256 14.443 1.00 0.00 C ATOM 635 O SER A 45 2.904 -19.108 15.556 1.00 0.00 O ATOM 636 CB SER A 45 3.612 -17.176 13.761 1.00 0.00 C ATOM 637 OG SER A 45 2.753 -16.297 14.468 1.00 0.00 O ATOM 0 H SER A 45 1.011 -17.447 12.950 1.00 0.00 H new ATOM 0 HA SER A 45 3.513 -19.003 12.635 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.429 -17.491 14.410 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.059 -16.652 12.916 1.00 0.00 H new ATOM 0 HG SER A 45 3.264 -15.521 14.780 1.00 0.00 H new ATOM 643 N GLY A 46 1.447 -20.148 14.193 1.00 0.00 N ATOM 644 CA GLY A 46 0.943 -21.010 15.247 1.00 0.00 C ATOM 645 C GLY A 46 -0.492 -21.436 15.011 1.00 0.00 C ATOM 646 O GLY A 46 -0.721 -22.579 14.621 1.00 0.00 O ATOM 0 H GLY A 46 1.015 -20.290 13.280 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.574 -21.896 15.321 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.012 -20.489 16.202 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.135 5.320 4.033 1.00 0.00 ZN