USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 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 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Set 1.1: A 23 ASN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Set 1.2: A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 3 SER OG : rot -93:sc= 0.745 USER MOD Set 2.2: A 7 SER OG : rot -37:sc= -0.0223 USER MOD Single : A 1 ALA N :NH3+ -136:sc= 0.126 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc=-0.00579 K(o=-0.0058,f=1.1) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc=-0.00372 X(o=-0.0037,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.385 10.485 2.164 1.00 0.00 N ATOM 2 CA ALA A 1 8.477 9.051 2.565 1.00 0.00 C ATOM 3 C ALA A 1 9.764 8.436 1.991 1.00 0.00 C ATOM 4 O ALA A 1 10.620 9.146 1.501 1.00 0.00 O ATOM 5 CB ALA A 1 7.247 8.293 2.030 1.00 0.00 C ATOM 0 H1 ALA A 1 8.090 11.056 2.982 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.314 10.813 1.831 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.687 10.588 1.400 1.00 0.00 H new ATOM 0 HA ALA A 1 8.502 8.975 3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.311 7.245 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.340 8.731 2.447 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.219 8.367 0.943 1.00 0.00 H new ATOM 13 N CYS A 2 9.857 7.132 2.077 1.00 0.00 N ATOM 14 CA CYS A 2 11.043 6.388 1.565 1.00 0.00 C ATOM 15 C CYS A 2 10.643 5.480 0.387 1.00 0.00 C ATOM 16 O CYS A 2 9.490 5.422 0.008 1.00 0.00 O ATOM 17 CB CYS A 2 11.608 5.547 2.711 1.00 0.00 C ATOM 18 SG CYS A 2 10.522 4.326 3.493 1.00 0.00 S ATOM 0 H CYS A 2 9.139 6.539 2.493 1.00 0.00 H new ATOM 0 HA CYS A 2 11.795 7.090 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.486 5.020 2.336 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.954 6.230 3.487 1.00 0.00 H new ATOM 23 N SER A 3 11.631 4.804 -0.144 1.00 0.00 N ATOM 24 CA SER A 3 11.424 3.868 -1.299 1.00 0.00 C ATOM 25 C SER A 3 11.748 2.435 -0.856 1.00 0.00 C ATOM 26 O SER A 3 12.597 2.240 -0.009 1.00 0.00 O ATOM 27 CB SER A 3 12.353 4.285 -2.452 1.00 0.00 C ATOM 28 OG SER A 3 11.487 4.822 -3.442 1.00 0.00 O ATOM 0 H SER A 3 12.596 4.861 0.181 1.00 0.00 H new ATOM 0 HA SER A 3 10.388 3.911 -1.635 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.084 5.024 -2.123 1.00 0.00 H new ATOM 0 HB3 SER A 3 12.913 3.432 -2.837 1.00 0.00 H new ATOM 0 HG SER A 3 11.231 4.115 -4.071 1.00 0.00 H new ATOM 34 N GLY A 4 11.062 1.487 -1.441 1.00 0.00 N ATOM 35 CA GLY A 4 11.280 0.044 -1.099 1.00 0.00 C ATOM 36 C GLY A 4 12.306 -0.599 -2.038 1.00 0.00 C ATOM 37 O GLY A 4 12.741 0.020 -2.992 1.00 0.00 O ATOM 0 H GLY A 4 10.349 1.652 -2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.624 -0.040 -0.068 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.335 -0.495 -1.165 1.00 0.00 H new ATOM 41 N ARG A 5 12.652 -1.827 -1.736 1.00 0.00 N ATOM 42 CA ARG A 5 13.646 -2.569 -2.571 1.00 0.00 C ATOM 43 C ARG A 5 13.093 -2.861 -3.979 1.00 0.00 C ATOM 44 O ARG A 5 12.539 -3.910 -4.245 1.00 0.00 O ATOM 45 CB ARG A 5 14.007 -3.890 -1.850 1.00 0.00 C ATOM 46 CG ARG A 5 15.280 -4.471 -2.510 1.00 0.00 C ATOM 47 CD ARG A 5 15.836 -5.626 -1.668 1.00 0.00 C ATOM 48 NE ARG A 5 14.817 -6.714 -1.666 1.00 0.00 N ATOM 49 CZ ARG A 5 14.857 -7.642 -2.583 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.641 -8.669 -2.402 1.00 0.00 N ATOM 51 NH2 ARG A 5 14.112 -7.507 -3.646 1.00 0.00 N ATOM 0 H ARG A 5 12.285 -2.350 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 5 14.537 -1.953 -2.695 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.178 -3.709 -0.789 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.183 -4.600 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.048 -4.823 -3.515 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.034 -3.690 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.778 -5.984 -2.084 1.00 0.00 H new ATOM 0 HD3 ARG A 5 16.043 -5.293 -0.651 1.00 0.00 H new ATOM 0 HE ARG A 5 14.091 -6.733 -0.950 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.208 -8.735 -1.556 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.687 -9.406 -3.106 1.00 0.00 H new ATOM 0 HH21 ARG A 5 13.513 -6.688 -3.748 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.129 -8.221 -4.374 1.00 0.00 H new ATOM 65 N GLY A 6 13.284 -1.888 -4.830 1.00 0.00 N ATOM 66 CA GLY A 6 12.822 -1.970 -6.249 1.00 0.00 C ATOM 67 C GLY A 6 12.752 -0.566 -6.861 1.00 0.00 C ATOM 68 O GLY A 6 12.515 -0.426 -8.046 1.00 0.00 O ATOM 0 H GLY A 6 13.755 -1.014 -4.594 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.504 -2.594 -6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.842 -2.444 -6.294 1.00 0.00 H new ATOM 72 N SER A 7 12.951 0.430 -6.034 1.00 0.00 N ATOM 73 CA SER A 7 12.918 1.851 -6.495 1.00 0.00 C ATOM 74 C SER A 7 14.141 2.569 -5.917 1.00 0.00 C ATOM 75 O SER A 7 14.506 2.339 -4.781 1.00 0.00 O ATOM 76 CB SER A 7 11.615 2.503 -5.998 1.00 0.00 C ATOM 77 OG SER A 7 11.597 2.320 -4.588 1.00 0.00 O ATOM 0 H SER A 7 13.139 0.314 -5.038 1.00 0.00 H new ATOM 0 HA SER A 7 12.946 1.914 -7.583 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.586 3.562 -6.254 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.745 2.039 -6.463 1.00 0.00 H new ATOM 0 HG SER A 7 11.972 1.442 -4.367 1.00 0.00 H new ATOM 83 N ARG A 8 14.734 3.415 -6.720 1.00 0.00 N ATOM 84 CA ARG A 8 15.942 4.187 -6.295 1.00 0.00 C ATOM 85 C ARG A 8 15.590 5.336 -5.335 1.00 0.00 C ATOM 86 O ARG A 8 14.494 5.402 -4.810 1.00 0.00 O ATOM 87 CB ARG A 8 16.620 4.732 -7.569 1.00 0.00 C ATOM 88 CG ARG A 8 15.631 5.633 -8.359 1.00 0.00 C ATOM 89 CD ARG A 8 15.329 5.013 -9.731 1.00 0.00 C ATOM 90 NE ARG A 8 14.405 5.934 -10.454 1.00 0.00 N ATOM 91 CZ ARG A 8 14.398 5.953 -11.759 1.00 0.00 C ATOM 92 NH1 ARG A 8 13.603 5.139 -12.399 1.00 0.00 N ATOM 93 NH2 ARG A 8 15.187 6.784 -12.382 1.00 0.00 N ATOM 0 H ARG A 8 14.425 3.607 -7.673 1.00 0.00 H new ATOM 0 HA ARG A 8 16.616 3.528 -5.747 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.509 5.303 -7.301 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.950 3.904 -8.197 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.706 5.753 -7.794 1.00 0.00 H new ATOM 0 HG3 ARG A 8 16.057 6.628 -8.487 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.249 4.873 -10.298 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.874 4.030 -9.614 1.00 0.00 H new ATOM 0 HE ARG A 8 13.780 6.547 -9.930 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.000 4.501 -11.879 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.585 5.141 -13.419 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.796 7.405 -11.850 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.195 6.813 -13.402 1.00 0.00 H new ATOM 107 N CYS A 9 16.557 6.201 -5.149 1.00 0.00 N ATOM 108 CA CYS A 9 16.402 7.377 -4.257 1.00 0.00 C ATOM 109 C CYS A 9 16.544 8.701 -5.054 1.00 0.00 C ATOM 110 O CYS A 9 17.288 8.748 -6.014 1.00 0.00 O ATOM 111 CB CYS A 9 17.473 7.307 -3.167 1.00 0.00 C ATOM 112 SG CYS A 9 19.177 7.677 -3.652 1.00 0.00 S ATOM 0 H CYS A 9 17.472 6.132 -5.595 1.00 0.00 H new ATOM 0 HA CYS A 9 15.408 7.360 -3.811 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.191 7.998 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.454 6.304 -2.740 1.00 0.00 H new HETATM 117 N HYP A 10 15.833 9.731 -4.641 1.00 0.00 N HETATM 118 CA HYP A 10 14.760 9.636 -3.620 1.00 0.00 C HETATM 119 C HYP A 10 13.492 8.982 -4.232 1.00 0.00 C HETATM 120 O HYP A 10 13.459 8.750 -5.425 1.00 0.00 O HETATM 121 CB HYP A 10 14.495 11.059 -3.146 1.00 0.00 C HETATM 122 CG HYP A 10 15.256 11.991 -4.145 1.00 0.00 C HETATM 123 CD HYP A 10 16.032 11.112 -5.147 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.251 12.637 -3.364 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.089 11.378 -5.177 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.646 11.226 -6.160 1.00 0.00 H new HETATM 0 HG HYP A 10 14.573 12.668 -4.658 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.772 13.241 -3.933 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.427 11.278 -3.144 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.852 11.204 -2.127 1.00 0.00 H new HETATM 0 HA HYP A 10 15.052 9.007 -2.779 1.00 0.00 H new HETATM 132 N HYP A 11 12.490 8.699 -3.424 1.00 0.00 N HETATM 133 CA HYP A 11 12.502 8.903 -1.944 1.00 0.00 C HETATM 134 C HYP A 11 13.659 8.114 -1.321 1.00 0.00 C HETATM 135 O HYP A 11 13.932 7.016 -1.761 1.00 0.00 O HETATM 136 CB HYP A 11 11.133 8.436 -1.448 1.00 0.00 C HETATM 137 CG HYP A 11 10.329 7.964 -2.690 1.00 0.00 C HETATM 138 CD HYP A 11 11.216 8.128 -3.938 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.291 8.921 -2.840 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.752 8.790 -4.669 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.382 7.172 -4.434 1.00 0.00 H new HETATM 0 HG HYP A 11 9.985 6.936 -2.580 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.738 8.685 -3.614 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.241 7.624 -0.729 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.612 9.246 -0.938 1.00 0.00 H new HETATM 0 HA HYP A 11 12.663 9.943 -1.662 1.00 0.00 H new ATOM 147 N GLN A 12 14.310 8.686 -0.336 1.00 0.00 N ATOM 148 CA GLN A 12 15.458 7.992 0.337 1.00 0.00 C ATOM 149 C GLN A 12 15.038 6.556 0.664 1.00 0.00 C ATOM 150 O GLN A 12 14.002 6.371 1.267 1.00 0.00 O ATOM 151 CB GLN A 12 15.808 8.762 1.625 1.00 0.00 C ATOM 152 CG GLN A 12 17.080 8.167 2.284 1.00 0.00 C ATOM 153 CD GLN A 12 16.818 7.942 3.778 1.00 0.00 C ATOM 154 OE1 GLN A 12 16.246 6.947 4.178 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.219 8.841 4.634 1.00 0.00 N ATOM 0 H GLN A 12 14.094 9.612 0.035 1.00 0.00 H new ATOM 0 HA GLN A 12 16.334 7.966 -0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.969 9.815 1.394 1.00 0.00 H new ATOM 0 HB3 GLN A 12 14.973 8.713 2.323 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.346 7.225 1.804 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.924 8.843 2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.700 9.679 4.306 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.052 8.706 5.631 1.00 0.00 H new ATOM 164 N CYS A 13 15.821 5.581 0.269 1.00 0.00 N ATOM 165 CA CYS A 13 15.431 4.168 0.571 1.00 0.00 C ATOM 166 C CYS A 13 15.135 3.976 2.061 1.00 0.00 C ATOM 167 O CYS A 13 15.813 4.512 2.915 1.00 0.00 O ATOM 168 CB CYS A 13 16.556 3.221 0.150 1.00 0.00 C ATOM 169 SG CYS A 13 17.592 3.697 -1.255 1.00 0.00 S ATOM 0 H CYS A 13 16.697 5.698 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 13 14.524 3.942 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.209 3.075 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.109 2.253 -0.078 1.00 0.00 H new ATOM 174 N CYS A 14 14.109 3.205 2.298 1.00 0.00 N ATOM 175 CA CYS A 14 13.648 2.894 3.680 1.00 0.00 C ATOM 176 C CYS A 14 14.734 2.237 4.537 1.00 0.00 C ATOM 177 O CYS A 14 15.774 1.852 4.038 1.00 0.00 O ATOM 178 CB CYS A 14 12.422 1.980 3.562 1.00 0.00 C ATOM 179 SG CYS A 14 11.039 2.603 2.575 1.00 0.00 S ATOM 0 H CYS A 14 13.554 2.764 1.565 1.00 0.00 H new ATOM 0 HA CYS A 14 13.398 3.825 4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.745 1.030 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.056 1.770 4.567 1.00 0.00 H new ATOM 184 N MET A 15 14.444 2.138 5.810 1.00 0.00 N ATOM 185 CA MET A 15 15.397 1.522 6.778 1.00 0.00 C ATOM 186 C MET A 15 15.822 0.124 6.310 1.00 0.00 C ATOM 187 O MET A 15 14.994 -0.706 5.990 1.00 0.00 O ATOM 188 CB MET A 15 14.710 1.441 8.159 1.00 0.00 C ATOM 189 CG MET A 15 15.743 1.083 9.245 1.00 0.00 C ATOM 190 SD MET A 15 15.132 0.910 10.941 1.00 0.00 S ATOM 191 CE MET A 15 15.293 2.638 11.457 1.00 0.00 C ATOM 0 H MET A 15 13.571 2.464 6.224 1.00 0.00 H new ATOM 0 HA MET A 15 16.296 2.135 6.845 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.238 2.395 8.395 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.919 0.691 8.137 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.221 0.146 8.961 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.517 1.850 9.241 1.00 0.00 H new ATOM 0 HE1 MET A 15 14.961 2.742 12.490 1.00 0.00 H new ATOM 0 HE2 MET A 15 16.336 2.946 11.378 1.00 0.00 H new ATOM 0 HE3 MET A 15 14.679 3.268 10.814 1.00 0.00 H new ATOM 201 N GLY A 16 17.116 -0.069 6.292 1.00 0.00 N ATOM 202 CA GLY A 16 17.708 -1.363 5.867 1.00 0.00 C ATOM 203 C GLY A 16 18.248 -1.264 4.439 1.00 0.00 C ATOM 204 O GLY A 16 19.176 -1.967 4.096 1.00 0.00 O ATOM 0 H GLY A 16 17.800 0.638 6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.513 -1.642 6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.955 -2.150 5.923 1.00 0.00 H new ATOM 208 N LEU A 17 17.661 -0.399 3.646 1.00 0.00 N ATOM 209 CA LEU A 17 18.115 -0.229 2.236 1.00 0.00 C ATOM 210 C LEU A 17 19.150 0.887 2.061 1.00 0.00 C ATOM 211 O LEU A 17 19.372 1.715 2.923 1.00 0.00 O ATOM 212 CB LEU A 17 16.916 0.099 1.313 1.00 0.00 C ATOM 213 CG LEU A 17 16.140 -1.184 0.922 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.719 -1.143 1.496 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.037 -1.298 -0.606 1.00 0.00 C ATOM 0 H LEU A 17 16.882 0.199 3.921 1.00 0.00 H new ATOM 0 HA LEU A 17 18.578 -1.178 1.966 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.244 0.793 1.818 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.273 0.599 0.413 1.00 0.00 H new ATOM 0 HG LEU A 17 16.681 -2.040 1.326 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.186 -2.051 1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.767 -1.074 2.583 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.192 -0.275 1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.490 -2.204 -0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.511 -0.429 -1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.038 -1.342 -1.036 1.00 0.00 H new ATOM 227 N ARG A 18 19.738 0.823 0.898 1.00 0.00 N ATOM 228 CA ARG A 18 20.783 1.769 0.429 1.00 0.00 C ATOM 229 C ARG A 18 20.499 2.012 -1.050 1.00 0.00 C ATOM 230 O ARG A 18 20.013 1.137 -1.741 1.00 0.00 O ATOM 231 CB ARG A 18 22.171 1.147 0.583 1.00 0.00 C ATOM 232 CG ARG A 18 22.111 -0.371 0.353 1.00 0.00 C ATOM 233 CD ARG A 18 23.515 -0.928 0.097 1.00 0.00 C ATOM 234 NE ARG A 18 23.360 -2.348 -0.327 1.00 0.00 N ATOM 235 CZ ARG A 18 24.376 -3.003 -0.817 1.00 0.00 C ATOM 236 NH1 ARG A 18 24.750 -2.757 -2.042 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.982 -3.881 -0.065 1.00 0.00 N ATOM 0 H ARG A 18 19.516 0.101 0.212 1.00 0.00 H new ATOM 0 HA ARG A 18 20.764 2.693 1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.860 1.601 -0.129 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.560 1.354 1.580 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.672 -0.860 1.223 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.465 -0.591 -0.497 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.022 -0.350 -0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.125 -0.861 0.998 1.00 0.00 H new ATOM 0 HE ARG A 18 22.455 -2.810 -0.234 1.00 0.00 H new ATOM 0 HH11 ARG A 18 24.250 -2.063 -2.598 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.542 -3.258 -2.444 1.00 0.00 H new ATOM 0 HH21 ARG A 18 24.659 -4.045 0.889 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.778 -4.403 -0.431 1.00 0.00 H new ATOM 251 N CYS A 19 20.826 3.196 -1.477 1.00 0.00 N ATOM 252 CA CYS A 19 20.607 3.598 -2.900 1.00 0.00 C ATOM 253 C CYS A 19 21.624 2.964 -3.872 1.00 0.00 C ATOM 254 O CYS A 19 22.722 3.464 -4.026 1.00 0.00 O ATOM 255 CB CYS A 19 20.684 5.139 -2.978 1.00 0.00 C ATOM 256 SG CYS A 19 19.921 5.954 -4.401 1.00 0.00 S ATOM 0 H CYS A 19 21.244 3.919 -0.892 1.00 0.00 H new ATOM 0 HA CYS A 19 19.628 3.234 -3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.225 5.543 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.736 5.423 -2.955 1.00 0.00 H new ATOM 261 N GLY A 20 21.233 1.877 -4.499 1.00 0.00 N ATOM 262 CA GLY A 20 22.140 1.187 -5.468 1.00 0.00 C ATOM 263 C GLY A 20 22.259 2.056 -6.722 1.00 0.00 C ATOM 264 O GLY A 20 21.428 1.971 -7.606 1.00 0.00 O ATOM 0 H GLY A 20 20.320 1.438 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.122 1.029 -5.022 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.744 0.204 -5.724 1.00 0.00 H new ATOM 268 N ARG A 21 23.295 2.860 -6.734 1.00 0.00 N ATOM 269 CA ARG A 21 23.581 3.787 -7.869 1.00 0.00 C ATOM 270 C ARG A 21 23.765 3.059 -9.210 1.00 0.00 C ATOM 271 O ARG A 21 23.590 3.654 -10.256 1.00 0.00 O ATOM 272 CB ARG A 21 24.860 4.588 -7.524 1.00 0.00 C ATOM 273 CG ARG A 21 24.804 6.001 -8.153 1.00 0.00 C ATOM 274 CD ARG A 21 23.960 6.940 -7.264 1.00 0.00 C ATOM 275 NE ARG A 21 24.259 8.353 -7.648 1.00 0.00 N ATOM 276 CZ ARG A 21 25.293 8.964 -7.134 1.00 0.00 C ATOM 277 NH1 ARG A 21 25.197 9.467 -5.934 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.388 9.050 -7.838 1.00 0.00 N ATOM 0 H ARG A 21 23.976 2.911 -5.976 1.00 0.00 H new ATOM 0 HA ARG A 21 22.721 4.445 -7.995 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.964 4.670 -6.442 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.738 4.056 -7.889 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.813 6.400 -8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 21 24.372 5.947 -9.152 1.00 0.00 H new ATOM 0 HD2 ARG A 21 22.898 6.729 -7.392 1.00 0.00 H new ATOM 0 HD3 ARG A 21 24.193 6.776 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 21 23.656 8.840 -8.311 1.00 0.00 H new ATOM 0 HH11 ARG A 21 24.325 9.380 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 21 25.994 9.947 -5.517 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.426 8.644 -8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.206 9.523 -7.454 1.00 0.00 H new ATOM 292 N GLY A 22 24.113 1.797 -9.134 1.00 0.00 N ATOM 293 CA GLY A 22 24.323 0.975 -10.368 1.00 0.00 C ATOM 294 C GLY A 22 23.075 1.026 -11.255 1.00 0.00 C ATOM 295 O GLY A 22 21.970 0.907 -10.763 1.00 0.00 O ATOM 0 H GLY A 22 24.262 1.295 -8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 22 25.186 1.348 -10.920 1.00 0.00 H new ATOM 0 HA3 GLY A 22 24.541 -0.057 -10.094 1.00 0.00 H new ATOM 299 N ASN A 23 23.294 1.203 -12.534 1.00 0.00 N ATOM 300 CA ASN A 23 22.156 1.273 -13.497 1.00 0.00 C ATOM 301 C ASN A 23 21.641 -0.144 -13.838 1.00 0.00 C ATOM 302 O ASN A 23 22.447 -1.023 -14.074 1.00 0.00 O ATOM 303 CB ASN A 23 22.642 1.983 -14.768 1.00 0.00 C ATOM 304 CG ASN A 23 22.625 3.497 -14.521 1.00 0.00 C ATOM 305 OD1 ASN A 23 21.579 4.112 -14.433 1.00 0.00 O ATOM 306 ND2 ASN A 23 23.758 4.133 -14.402 1.00 0.00 N ATOM 0 H ASN A 23 24.218 1.302 -12.953 1.00 0.00 H new ATOM 0 HA ASN A 23 21.331 1.827 -13.051 1.00 0.00 H new ATOM 0 HB2 ASN A 23 23.649 1.653 -15.024 1.00 0.00 H new ATOM 0 HB3 ASN A 23 22.000 1.730 -15.611 1.00 0.00 H new ATOM 0 HD21 ASN A 23 23.763 5.139 -14.236 1.00 0.00 H new ATOM 0 HD22 ASN A 23 24.639 3.624 -14.475 1.00 0.00 H new ATOM 313 N PRO A 24 20.337 -0.345 -13.859 1.00 0.00 N ATOM 314 CA PRO A 24 19.298 0.687 -13.573 1.00 0.00 C ATOM 315 C PRO A 24 19.284 1.060 -12.081 1.00 0.00 C ATOM 316 O PRO A 24 19.202 0.190 -11.234 1.00 0.00 O ATOM 317 CB PRO A 24 17.973 0.079 -14.022 1.00 0.00 C ATOM 318 CG PRO A 24 18.225 -1.445 -14.209 1.00 0.00 C ATOM 319 CD PRO A 24 19.753 -1.673 -14.184 1.00 0.00 C ATOM 0 HA PRO A 24 19.497 1.618 -14.104 1.00 0.00 H new ATOM 0 HB2 PRO A 24 17.194 0.255 -13.280 1.00 0.00 H new ATOM 0 HB3 PRO A 24 17.634 0.533 -14.953 1.00 0.00 H new ATOM 0 HG2 PRO A 24 17.740 -2.013 -13.415 1.00 0.00 H new ATOM 0 HG3 PRO A 24 17.802 -1.790 -15.152 1.00 0.00 H new ATOM 0 HD2 PRO A 24 20.028 -2.418 -13.438 1.00 0.00 H new ATOM 0 HD3 PRO A 24 20.113 -2.037 -15.146 1.00 0.00 H new ATOM 327 N GLN A 25 19.368 2.343 -11.818 1.00 0.00 N ATOM 328 CA GLN A 25 19.366 2.861 -10.414 1.00 0.00 C ATOM 329 C GLN A 25 18.178 2.282 -9.637 1.00 0.00 C ATOM 330 O GLN A 25 17.042 2.417 -10.052 1.00 0.00 O ATOM 331 CB GLN A 25 19.285 4.395 -10.464 1.00 0.00 C ATOM 332 CG GLN A 25 20.611 4.949 -11.024 1.00 0.00 C ATOM 333 CD GLN A 25 20.421 6.413 -11.429 1.00 0.00 C ATOM 334 OE1 GLN A 25 20.259 6.734 -12.590 1.00 0.00 O ATOM 335 NE2 GLN A 25 20.432 7.333 -10.504 1.00 0.00 N ATOM 0 H GLN A 25 19.439 3.067 -12.533 1.00 0.00 H new ATOM 0 HA GLN A 25 20.279 2.558 -9.901 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.451 4.708 -11.092 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.101 4.795 -9.467 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.398 4.867 -10.274 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.929 4.361 -11.885 1.00 0.00 H new ATOM 0 HE21 GLN A 25 20.567 7.072 -9.527 1.00 0.00 H new ATOM 0 HE22 GLN A 25 20.305 8.313 -10.758 1.00 0.00 H new ATOM 344 N LYS A 26 18.495 1.651 -8.536 1.00 0.00 N ATOM 345 CA LYS A 26 17.449 1.025 -7.664 1.00 0.00 C ATOM 346 C LYS A 26 18.000 0.788 -6.254 1.00 0.00 C ATOM 347 O LYS A 26 19.170 0.484 -6.108 1.00 0.00 O ATOM 348 CB LYS A 26 17.016 -0.328 -8.281 1.00 0.00 C ATOM 349 CG LYS A 26 15.611 -0.225 -8.909 1.00 0.00 C ATOM 350 CD LYS A 26 15.502 -1.168 -10.137 1.00 0.00 C ATOM 351 CE LYS A 26 14.226 -2.023 -10.047 1.00 0.00 C ATOM 352 NZ LYS A 26 14.268 -3.103 -11.073 1.00 0.00 N ATOM 0 H LYS A 26 19.450 1.540 -8.197 1.00 0.00 H new ATOM 0 HA LYS A 26 16.593 1.697 -7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 26 17.736 -0.632 -9.040 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.019 -1.100 -7.512 1.00 0.00 H new ATOM 0 HG2 LYS A 26 14.854 -0.489 -8.170 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.415 0.803 -9.213 1.00 0.00 H new ATOM 0 HD2 LYS A 26 15.489 -0.580 -11.055 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.378 -1.815 -10.185 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.138 -2.458 -9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.347 -1.397 -10.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 13.404 -3.678 -11.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 14.331 -2.679 -12.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.098 -3.707 -10.908 1.00 0.00 H new ATOM 366 N CYS A 27 17.164 0.931 -5.251 1.00 0.00 N ATOM 367 CA CYS A 27 17.649 0.701 -3.866 1.00 0.00 C ATOM 368 C CYS A 27 17.688 -0.812 -3.630 1.00 0.00 C ATOM 369 O CYS A 27 16.873 -1.549 -4.151 1.00 0.00 O ATOM 370 CB CYS A 27 16.705 1.323 -2.831 1.00 0.00 C ATOM 371 SG CYS A 27 16.462 3.115 -2.824 1.00 0.00 S ATOM 0 H CYS A 27 16.182 1.193 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 27 18.632 1.159 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.727 0.860 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.067 1.037 -1.843 1.00 0.00 H new ATOM 376 N ILE A 28 18.648 -1.214 -2.844 1.00 0.00 N ATOM 377 CA ILE A 28 18.839 -2.647 -2.500 1.00 0.00 C ATOM 378 C ILE A 28 19.032 -2.661 -0.987 1.00 0.00 C ATOM 379 O ILE A 28 18.948 -1.624 -0.362 1.00 0.00 O ATOM 380 CB ILE A 28 20.088 -3.188 -3.208 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.349 -2.432 -2.707 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.928 -3.119 -4.750 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.628 -1.121 -3.436 1.00 0.00 C ATOM 0 H ILE A 28 19.328 -0.587 -2.414 1.00 0.00 H new ATOM 0 HA ILE A 28 18.000 -3.270 -2.809 1.00 0.00 H new ATOM 0 HB ILE A 28 20.214 -4.242 -2.958 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.235 -2.225 -1.643 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.215 -3.085 -2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.827 -3.509 -5.227 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.068 -3.716 -5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.776 -2.083 -5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.525 -0.659 -3.024 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.777 -1.319 -4.497 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.781 -0.446 -3.308 1.00 0.00 H new ATOM 395 N GLY A 29 19.305 -3.806 -0.430 1.00 0.00 N ATOM 396 CA GLY A 29 19.497 -3.885 1.040 1.00 0.00 C ATOM 397 C GLY A 29 20.981 -3.857 1.409 1.00 0.00 C ATOM 398 O GLY A 29 21.800 -4.488 0.768 1.00 0.00 O ATOM 0 H GLY A 29 19.403 -4.689 -0.930 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.985 -3.052 1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.043 -4.800 1.420 1.00 0.00 H new ATOM 402 N ALA A 30 21.267 -3.113 2.444 1.00 0.00 N ATOM 403 CA ALA A 30 22.667 -2.967 2.949 1.00 0.00 C ATOM 404 C ALA A 30 22.971 -4.209 3.789 1.00 0.00 C ATOM 405 O ALA A 30 24.018 -4.814 3.663 1.00 0.00 O ATOM 406 CB ALA A 30 22.762 -1.700 3.809 1.00 0.00 C ATOM 0 H ALA A 30 20.573 -2.587 2.974 1.00 0.00 H new ATOM 0 HA ALA A 30 23.382 -2.878 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.781 -1.588 4.180 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.498 -0.831 3.207 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.075 -1.780 4.652 1.00 0.00 H new ATOM 412 N HIS A 31 22.013 -4.532 4.622 1.00 0.00 N ATOM 413 CA HIS A 31 22.114 -5.714 5.529 1.00 0.00 C ATOM 414 C HIS A 31 21.466 -6.928 4.834 1.00 0.00 C ATOM 415 O HIS A 31 20.844 -7.766 5.458 1.00 0.00 O ATOM 416 CB HIS A 31 21.389 -5.362 6.844 1.00 0.00 C ATOM 417 CG HIS A 31 22.291 -4.485 7.720 1.00 0.00 C ATOM 418 ND1 HIS A 31 22.642 -4.766 8.931 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.903 -3.270 7.462 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.401 -3.826 9.396 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.592 -2.876 8.516 1.00 0.00 N ATOM 0 H HIS A 31 21.142 -4.010 4.712 1.00 0.00 H new ATOM 0 HA HIS A 31 23.151 -5.965 5.752 1.00 0.00 H new ATOM 0 HB2 HIS A 31 20.458 -4.838 6.627 1.00 0.00 H new ATOM 0 HB3 HIS A 31 21.124 -6.274 7.379 1.00 0.00 H new ATOM 0 HD2 HIS A 31 22.827 -2.724 6.533 1.00 0.00 H new ATOM 0 HE1 HIS A 31 23.825 -3.826 10.389 1.00 0.00 H new ATOM 0 HE2 HIS A 31 24.146 -2.026 8.621 1.00 0.00 H new HETATM 429 N CGU A 32 21.652 -6.965 3.538 1.00 0.00 N HETATM 430 CA CGU A 32 21.100 -8.059 2.687 1.00 0.00 C HETATM 431 C CGU A 32 22.251 -9.012 2.339 1.00 0.00 C HETATM 432 O CGU A 32 22.750 -9.046 1.229 1.00 0.00 O HETATM 433 CB CGU A 32 20.473 -7.398 1.427 1.00 0.00 C HETATM 434 CG CGU A 32 19.923 -8.442 0.384 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.518 -8.925 0.799 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.123 -7.858 -1.037 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.619 -8.747 -0.008 1.00 0.00 O HETATM 438 OE21 CGU A 32 20.676 -8.590 -1.841 1.00 0.00 O HETATM 0 HG CGU A 32 20.480 -9.379 0.366 1.00 0.00 H new HETATM 0 HB3 CGU A 32 19.660 -6.741 1.736 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.222 -6.772 0.943 1.00 0.00 H new HETATM 0 HA CGU A 32 20.326 -8.639 3.191 1.00 0.00 H new ATOM 444 N ASP A 33 22.634 -9.760 3.340 1.00 0.00 N ATOM 445 CA ASP A 33 23.741 -10.756 3.194 1.00 0.00 C ATOM 446 C ASP A 33 23.114 -12.099 2.769 1.00 0.00 C ATOM 447 O ASP A 33 23.479 -13.158 3.244 1.00 0.00 O ATOM 448 CB ASP A 33 24.464 -10.863 4.559 1.00 0.00 C ATOM 449 CG ASP A 33 25.842 -11.530 4.369 1.00 0.00 C ATOM 450 OD1 ASP A 33 26.734 -10.816 3.940 1.00 0.00 O ATOM 451 OD2 ASP A 33 25.926 -12.711 4.664 1.00 0.00 O ATOM 0 H ASP A 33 22.219 -9.723 4.271 1.00 0.00 H new ATOM 0 HA ASP A 33 24.470 -10.462 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.587 -9.871 4.995 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.861 -11.445 5.256 1.00 0.00 H new ATOM 456 N VAL A 34 22.171 -11.987 1.866 1.00 0.00 N ATOM 457 CA VAL A 34 21.440 -13.175 1.327 1.00 0.00 C ATOM 458 C VAL A 34 20.809 -12.831 -0.042 1.00 0.00 C ATOM 459 O VAL A 34 20.385 -11.695 -0.197 1.00 0.00 O ATOM 460 CB VAL A 34 20.347 -13.586 2.370 1.00 0.00 C ATOM 461 CG1 VAL A 34 19.328 -12.441 2.596 1.00 0.00 C ATOM 462 CG2 VAL A 34 19.606 -14.860 1.902 1.00 0.00 C ATOM 463 OXT VAL A 34 20.787 -13.733 -0.863 1.00 0.00 O ATOM 0 H VAL A 34 21.870 -11.097 1.470 1.00 0.00 H new ATOM 0 HA VAL A 34 22.123 -14.010 1.171 1.00 0.00 H new ATOM 0 HB VAL A 34 20.851 -13.790 3.315 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.582 -12.757 3.325 1.00 0.00 H new ATOM 0 HG12 VAL A 34 19.849 -11.559 2.968 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.836 -12.201 1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 34 18.850 -15.132 2.638 1.00 0.00 H new ATOM 0 HG22 VAL A 34 19.126 -14.670 0.942 1.00 0.00 H new ATOM 0 HG23 VAL A 34 20.319 -15.677 1.795 1.00 0.00 H new TER 473 VAL A 34