USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 338 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 24 CYS SG : rot 180:sc= 0.119 USER MOD Set 1.2: A 25 SER OG : rot 180:sc= -0.0501 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -53:sc= 0.132 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 0.496 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.443 K(o=-0.44,f=-1.3!) USER MOD Single : A 9 LYS NZ :NH3+ 147:sc= -0.0126 (180deg=-0.799) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0.0534 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.047 X(o=-0.047,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 39:sc= 0.0535 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= -0.0509 (180deg=-0.332) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.69! K(o=-1.7!,f=-0.75) USER MOD Single : A 36 THR OG1 : rot -82:sc= 0.855 USER MOD Single : A 40 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.601) 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 40:sc= 0.406 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.648 -13.283 -29.802 1.00 0.00 N ATOM 2 CA GLY A 1 -15.537 -13.584 -28.919 1.00 0.00 C ATOM 3 C GLY A 1 -14.653 -12.378 -28.666 1.00 0.00 C ATOM 4 O GLY A 1 -15.147 -11.285 -28.389 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.221 -14.139 -29.943 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.237 -12.538 -29.378 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.284 -12.956 -30.719 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.922 -13.954 -27.969 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.938 -14.385 -29.354 1.00 0.00 H new ATOM 8 N SER A 2 -13.342 -12.577 -28.761 1.00 0.00 N ATOM 9 CA SER A 2 -12.387 -11.498 -28.535 1.00 0.00 C ATOM 10 C SER A 2 -12.510 -10.952 -27.116 1.00 0.00 C ATOM 11 O SER A 2 -12.470 -9.741 -26.900 1.00 0.00 O ATOM 12 CB SER A 2 -12.608 -10.373 -29.548 1.00 0.00 C ATOM 13 OG SER A 2 -11.499 -9.492 -29.582 1.00 0.00 O ATOM 0 H SER A 2 -12.917 -13.475 -28.993 1.00 0.00 H new ATOM 0 HA SER A 2 -11.383 -11.901 -28.664 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.769 -10.798 -30.539 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.510 -9.818 -29.289 1.00 0.00 H new ATOM 0 HG SER A 2 -11.304 -9.176 -28.675 1.00 0.00 H new ATOM 19 N SER A 3 -12.661 -11.854 -26.152 1.00 0.00 N ATOM 20 CA SER A 3 -12.794 -11.464 -24.754 1.00 0.00 C ATOM 21 C SER A 3 -12.233 -12.543 -23.833 1.00 0.00 C ATOM 22 O SER A 3 -12.108 -13.704 -24.222 1.00 0.00 O ATOM 23 CB SER A 3 -14.262 -11.200 -24.413 1.00 0.00 C ATOM 24 OG SER A 3 -14.380 -10.368 -23.273 1.00 0.00 O ATOM 0 H SER A 3 -12.694 -12.861 -26.314 1.00 0.00 H new ATOM 0 HA SER A 3 -12.223 -10.548 -24.603 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.757 -10.730 -25.263 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.772 -12.146 -24.231 1.00 0.00 H new ATOM 0 HG SER A 3 -15.328 -10.213 -23.078 1.00 0.00 H new ATOM 30 N GLY A 4 -11.896 -12.151 -22.608 1.00 0.00 N ATOM 31 CA GLY A 4 -11.351 -13.095 -21.650 1.00 0.00 C ATOM 32 C GLY A 4 -10.531 -12.417 -20.570 1.00 0.00 C ATOM 33 O GLY A 4 -9.301 -12.423 -20.620 1.00 0.00 O ATOM 0 H GLY A 4 -11.991 -11.196 -22.262 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.167 -13.650 -21.188 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.728 -13.820 -22.173 1.00 0.00 H new ATOM 37 N SER A 5 -11.214 -11.830 -19.592 1.00 0.00 N ATOM 38 CA SER A 5 -10.540 -11.140 -18.497 1.00 0.00 C ATOM 39 C SER A 5 -9.888 -12.138 -17.546 1.00 0.00 C ATOM 40 O SER A 5 -10.547 -12.704 -16.674 1.00 0.00 O ATOM 41 CB SER A 5 -11.533 -10.263 -17.732 1.00 0.00 C ATOM 42 OG SER A 5 -12.653 -11.016 -17.300 1.00 0.00 O ATOM 0 H SER A 5 -12.232 -11.818 -19.535 1.00 0.00 H new ATOM 0 HA SER A 5 -9.761 -10.508 -18.923 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.038 -9.815 -16.870 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.866 -9.444 -18.370 1.00 0.00 H new ATOM 0 HG SER A 5 -12.361 -11.912 -17.032 1.00 0.00 H new ATOM 48 N SER A 6 -8.587 -12.348 -17.720 1.00 0.00 N ATOM 49 CA SER A 6 -7.844 -13.281 -16.880 1.00 0.00 C ATOM 50 C SER A 6 -6.934 -12.532 -15.911 1.00 0.00 C ATOM 51 O SER A 6 -6.350 -11.506 -16.257 1.00 0.00 O ATOM 52 CB SER A 6 -7.015 -14.231 -17.746 1.00 0.00 C ATOM 53 OG SER A 6 -7.835 -14.929 -18.667 1.00 0.00 O ATOM 0 H SER A 6 -8.026 -11.885 -18.435 1.00 0.00 H new ATOM 0 HA SER A 6 -8.562 -13.862 -16.301 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.255 -13.666 -18.286 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.490 -14.943 -17.110 1.00 0.00 H new ATOM 0 HG SER A 6 -7.281 -15.528 -19.210 1.00 0.00 H new ATOM 59 N GLY A 7 -6.817 -13.054 -14.694 1.00 0.00 N ATOM 60 CA GLY A 7 -5.977 -12.424 -13.693 1.00 0.00 C ATOM 61 C GLY A 7 -6.466 -12.678 -12.281 1.00 0.00 C ATOM 62 O GLY A 7 -6.839 -13.800 -11.940 1.00 0.00 O ATOM 0 H GLY A 7 -7.290 -13.903 -14.383 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.957 -12.796 -13.793 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.944 -11.350 -13.875 1.00 0.00 H new ATOM 66 N GLN A 8 -6.464 -11.634 -11.458 1.00 0.00 N ATOM 67 CA GLN A 8 -6.908 -11.752 -10.075 1.00 0.00 C ATOM 68 C GLN A 8 -8.274 -11.099 -9.885 1.00 0.00 C ATOM 69 O GLN A 8 -8.519 -9.994 -10.370 1.00 0.00 O ATOM 70 CB GLN A 8 -5.888 -11.111 -9.132 1.00 0.00 C ATOM 71 CG GLN A 8 -6.271 -11.206 -7.664 1.00 0.00 C ATOM 72 CD GLN A 8 -5.071 -11.128 -6.742 1.00 0.00 C ATOM 73 OE1 GLN A 8 -3.983 -11.593 -7.079 1.00 0.00 O ATOM 74 NE2 GLN A 8 -5.264 -10.535 -5.569 1.00 0.00 N ATOM 0 H GLN A 8 -6.160 -10.698 -11.725 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.995 -12.812 -9.837 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.920 -11.590 -9.278 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.768 -10.061 -9.400 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.964 -10.401 -7.421 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.798 -12.144 -7.490 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.183 -10.163 -5.331 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.493 -10.451 -4.907 1.00 0.00 H new ATOM 83 N LYS A 9 -9.160 -11.789 -9.176 1.00 0.00 N ATOM 84 CA LYS A 9 -10.502 -11.277 -8.920 1.00 0.00 C ATOM 85 C LYS A 9 -10.504 -10.329 -7.725 1.00 0.00 C ATOM 86 O LYS A 9 -10.912 -9.174 -7.840 1.00 0.00 O ATOM 87 CB LYS A 9 -11.472 -12.434 -8.668 1.00 0.00 C ATOM 88 CG LYS A 9 -11.837 -13.206 -9.924 1.00 0.00 C ATOM 89 CD LYS A 9 -12.732 -12.389 -10.840 1.00 0.00 C ATOM 90 CE LYS A 9 -14.204 -12.609 -10.522 1.00 0.00 C ATOM 91 NZ LYS A 9 -14.702 -11.641 -9.506 1.00 0.00 N ATOM 0 H LYS A 9 -8.974 -12.705 -8.768 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.827 -10.724 -9.801 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.027 -13.119 -7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.383 -12.042 -8.215 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.928 -13.486 -10.457 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.344 -14.131 -9.649 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.491 -11.331 -10.737 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.538 -12.661 -11.878 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.791 -12.512 -11.435 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -14.349 -13.626 -10.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -15.699 -11.418 -9.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -14.617 -12.059 -8.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -14.137 -10.769 -9.552 1.00 0.00 H new ATOM 105 N GLU A 10 -10.044 -10.825 -6.581 1.00 0.00 N ATOM 106 CA GLU A 10 -9.992 -10.020 -5.366 1.00 0.00 C ATOM 107 C GLU A 10 -9.623 -8.575 -5.686 1.00 0.00 C ATOM 108 O GLU A 10 -8.743 -8.314 -6.507 1.00 0.00 O ATOM 109 CB GLU A 10 -8.982 -10.610 -4.379 1.00 0.00 C ATOM 110 CG GLU A 10 -9.370 -11.984 -3.859 1.00 0.00 C ATOM 111 CD GLU A 10 -10.789 -12.027 -3.328 1.00 0.00 C ATOM 112 OE1 GLU A 10 -11.731 -11.952 -4.145 1.00 0.00 O ATOM 113 OE2 GLU A 10 -10.959 -12.136 -2.096 1.00 0.00 O ATOM 0 H GLU A 10 -9.702 -11.780 -6.470 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.982 -10.031 -4.911 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.008 -10.676 -4.865 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.871 -9.929 -3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.264 -12.715 -4.660 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.681 -12.277 -3.067 1.00 0.00 H new ATOM 120 N LYS A 11 -10.302 -7.638 -5.033 1.00 0.00 N ATOM 121 CA LYS A 11 -10.047 -6.218 -5.246 1.00 0.00 C ATOM 122 C LYS A 11 -8.578 -5.888 -5.005 1.00 0.00 C ATOM 123 O LYS A 11 -8.144 -5.745 -3.861 1.00 0.00 O ATOM 124 CB LYS A 11 -10.929 -5.376 -4.321 1.00 0.00 C ATOM 125 CG LYS A 11 -10.910 -3.893 -4.647 1.00 0.00 C ATOM 126 CD LYS A 11 -12.171 -3.199 -4.162 1.00 0.00 C ATOM 127 CE LYS A 11 -12.219 -1.748 -4.616 1.00 0.00 C ATOM 128 NZ LYS A 11 -12.879 -1.604 -5.944 1.00 0.00 N ATOM 0 H LYS A 11 -11.034 -7.837 -4.351 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.289 -5.982 -6.282 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.955 -5.740 -4.381 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.600 -5.517 -3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.038 -3.429 -4.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.810 -3.758 -5.724 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.046 -3.728 -4.538 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.216 -3.242 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.756 -1.154 -3.877 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.206 -1.350 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.892 -0.601 -6.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.352 -2.150 -6.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.855 -1.960 -5.887 1.00 0.00 H new ATOM 142 N CYS A 12 -7.818 -5.765 -6.087 1.00 0.00 N ATOM 143 CA CYS A 12 -6.397 -5.450 -5.993 1.00 0.00 C ATOM 144 C CYS A 12 -6.183 -3.951 -5.814 1.00 0.00 C ATOM 145 O CYS A 12 -7.023 -3.142 -6.210 1.00 0.00 O ATOM 146 CB CYS A 12 -5.661 -5.937 -7.242 1.00 0.00 C ATOM 147 SG CYS A 12 -6.268 -5.214 -8.785 1.00 0.00 S ATOM 0 H CYS A 12 -8.162 -5.879 -7.040 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.994 -5.963 -5.120 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.600 -5.708 -7.138 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.748 -7.022 -7.302 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.582 -5.685 -9.784 1.00 0.00 H new ATOM 153 N PHE A 13 -5.055 -3.587 -5.213 1.00 0.00 N ATOM 154 CA PHE A 13 -4.732 -2.184 -4.978 1.00 0.00 C ATOM 155 C PHE A 13 -3.432 -1.801 -5.679 1.00 0.00 C ATOM 156 O PHE A 13 -2.374 -2.367 -5.404 1.00 0.00 O ATOM 157 CB PHE A 13 -4.616 -1.910 -3.478 1.00 0.00 C ATOM 158 CG PHE A 13 -5.887 -2.166 -2.721 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.931 -1.256 -2.765 1.00 0.00 C ATOM 160 CD2 PHE A 13 -6.039 -3.317 -1.964 1.00 0.00 C ATOM 161 CE1 PHE A 13 -8.103 -1.488 -2.070 1.00 0.00 C ATOM 162 CE2 PHE A 13 -7.209 -3.556 -1.268 1.00 0.00 C ATOM 163 CZ PHE A 13 -8.241 -2.640 -1.320 1.00 0.00 C ATOM 0 H PHE A 13 -4.349 -4.244 -4.880 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.539 -1.577 -5.389 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.824 -2.533 -3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.316 -0.873 -3.329 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.828 -0.354 -3.350 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.234 -4.035 -1.917 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.909 -0.770 -2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.316 -4.458 -0.684 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.155 -2.824 -0.775 1.00 0.00 H new ATOM 173 N LYS A 14 -3.519 -0.835 -6.588 1.00 0.00 N ATOM 174 CA LYS A 14 -2.352 -0.374 -7.329 1.00 0.00 C ATOM 175 C LYS A 14 -1.914 1.007 -6.851 1.00 0.00 C ATOM 176 O LYS A 14 -2.723 1.784 -6.342 1.00 0.00 O ATOM 177 CB LYS A 14 -2.657 -0.333 -8.828 1.00 0.00 C ATOM 178 CG LYS A 14 -1.551 0.295 -9.658 1.00 0.00 C ATOM 179 CD LYS A 14 -1.789 0.099 -11.145 1.00 0.00 C ATOM 180 CE LYS A 14 -1.351 -1.284 -11.603 1.00 0.00 C ATOM 181 NZ LYS A 14 -2.020 -1.686 -12.871 1.00 0.00 N ATOM 0 H LYS A 14 -4.387 -0.356 -6.829 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.538 -1.077 -7.149 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.833 -1.349 -9.182 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.580 0.224 -8.987 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.489 1.360 -9.436 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.593 -0.145 -9.381 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.847 0.238 -11.367 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.243 0.858 -11.705 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.270 -1.295 -11.743 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.579 -2.013 -10.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.695 -2.634 -13.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.050 -1.701 -12.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.783 -1.005 -13.620 1.00 0.00 H new ATOM 195 N CYS A 15 -0.631 1.307 -7.019 1.00 0.00 N ATOM 196 CA CYS A 15 -0.085 2.594 -6.606 1.00 0.00 C ATOM 197 C CYS A 15 -0.086 3.584 -7.768 1.00 0.00 C ATOM 198 O CYS A 15 0.122 3.204 -8.920 1.00 0.00 O ATOM 199 CB CYS A 15 1.337 2.421 -6.071 1.00 0.00 C ATOM 200 SG CYS A 15 2.011 3.905 -5.257 1.00 0.00 S ATOM 0 H CYS A 15 0.051 0.675 -7.439 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.719 2.991 -5.813 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.349 1.594 -5.362 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.993 2.143 -6.896 1.00 0.00 H new ATOM 205 N ASN A 16 -0.321 4.854 -7.456 1.00 0.00 N ATOM 206 CA ASN A 16 -0.349 5.898 -8.474 1.00 0.00 C ATOM 207 C ASN A 16 1.000 6.603 -8.568 1.00 0.00 C ATOM 208 O ASN A 16 1.083 7.756 -8.990 1.00 0.00 O ATOM 209 CB ASN A 16 -1.448 6.916 -8.160 1.00 0.00 C ATOM 210 CG ASN A 16 -2.011 7.563 -9.410 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.888 7.006 -10.070 1.00 0.00 O ATOM 212 ND2 ASN A 16 -1.508 8.747 -9.742 1.00 0.00 N ATOM 0 H ASN A 16 -0.495 5.185 -6.507 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.561 5.428 -9.434 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.253 6.421 -7.616 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.047 7.688 -7.503 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -1.848 9.231 -10.573 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.782 9.172 -9.166 1.00 0.00 H new ATOM 219 N LYS A 17 2.057 5.901 -8.172 1.00 0.00 N ATOM 220 CA LYS A 17 3.404 6.456 -8.213 1.00 0.00 C ATOM 221 C LYS A 17 4.388 5.455 -8.811 1.00 0.00 C ATOM 222 O LYS A 17 5.028 5.729 -9.827 1.00 0.00 O ATOM 223 CB LYS A 17 3.857 6.853 -6.806 1.00 0.00 C ATOM 224 CG LYS A 17 3.215 8.133 -6.299 1.00 0.00 C ATOM 225 CD LYS A 17 3.877 9.364 -6.897 1.00 0.00 C ATOM 226 CE LYS A 17 3.070 10.622 -6.616 1.00 0.00 C ATOM 227 NZ LYS A 17 3.293 11.127 -5.234 1.00 0.00 N ATOM 0 H LYS A 17 2.006 4.946 -7.819 1.00 0.00 H new ATOM 0 HA LYS A 17 3.385 7.343 -8.847 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.624 6.042 -6.116 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.940 6.974 -6.803 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.154 8.132 -6.548 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.287 8.172 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.880 9.475 -6.486 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.986 9.233 -7.974 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.342 11.396 -7.334 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.010 10.413 -6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.725 11.985 -5.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.009 10.398 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.300 11.351 -5.105 1.00 0.00 H new ATOM 241 N CYS A 18 4.502 4.293 -8.176 1.00 0.00 N ATOM 242 CA CYS A 18 5.407 3.251 -8.646 1.00 0.00 C ATOM 243 C CYS A 18 4.672 2.255 -9.539 1.00 0.00 C ATOM 244 O CYS A 18 5.272 1.627 -10.410 1.00 0.00 O ATOM 245 CB CYS A 18 6.036 2.520 -7.459 1.00 0.00 C ATOM 246 SG CYS A 18 4.828 1.875 -6.257 1.00 0.00 S ATOM 0 H CYS A 18 3.979 4.050 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 18 6.195 3.725 -9.231 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.637 1.692 -7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.715 3.200 -6.946 1.00 0.00 H new ATOM 251 N GLU A 19 3.369 2.117 -9.315 1.00 0.00 N ATOM 252 CA GLU A 19 2.552 1.198 -10.098 1.00 0.00 C ATOM 253 C GLU A 19 2.841 -0.250 -9.713 1.00 0.00 C ATOM 254 O GLU A 19 2.903 -1.133 -10.569 1.00 0.00 O ATOM 255 CB GLU A 19 2.809 1.400 -11.593 1.00 0.00 C ATOM 256 CG GLU A 19 2.854 2.860 -12.011 1.00 0.00 C ATOM 257 CD GLU A 19 3.170 3.036 -13.484 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.828 2.144 -14.059 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.760 4.065 -14.060 1.00 0.00 O ATOM 0 H GLU A 19 2.857 2.630 -8.598 1.00 0.00 H new ATOM 0 HA GLU A 19 1.505 1.411 -9.884 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.754 0.926 -11.858 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.028 0.893 -12.159 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.894 3.327 -11.791 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.605 3.381 -11.417 1.00 0.00 H new ATOM 266 N LYS A 20 3.018 -0.487 -8.418 1.00 0.00 N ATOM 267 CA LYS A 20 3.300 -1.827 -7.916 1.00 0.00 C ATOM 268 C LYS A 20 2.096 -2.394 -7.171 1.00 0.00 C ATOM 269 O LYS A 20 1.598 -1.789 -6.221 1.00 0.00 O ATOM 270 CB LYS A 20 4.519 -1.802 -6.991 1.00 0.00 C ATOM 271 CG LYS A 20 5.836 -2.024 -7.714 1.00 0.00 C ATOM 272 CD LYS A 20 6.990 -2.175 -6.737 1.00 0.00 C ATOM 273 CE LYS A 20 8.324 -1.859 -7.396 1.00 0.00 C ATOM 274 NZ LYS A 20 8.928 -3.062 -8.031 1.00 0.00 N ATOM 0 H LYS A 20 2.971 0.232 -7.696 1.00 0.00 H new ATOM 0 HA LYS A 20 3.513 -2.470 -8.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.554 -0.842 -6.476 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.400 -2.570 -6.226 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.765 -2.917 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.031 -1.185 -8.382 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.837 -1.511 -5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.008 -3.193 -6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.182 -1.084 -8.149 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.011 -1.458 -6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.836 -2.805 -8.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.087 -3.793 -7.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.284 -3.430 -8.760 1.00 0.00 H new ATOM 288 N THR A 21 1.631 -3.561 -7.608 1.00 0.00 N ATOM 289 CA THR A 21 0.485 -4.209 -6.983 1.00 0.00 C ATOM 290 C THR A 21 0.889 -4.916 -5.694 1.00 0.00 C ATOM 291 O THR A 21 1.871 -5.658 -5.662 1.00 0.00 O ATOM 292 CB THR A 21 -0.169 -5.231 -7.932 1.00 0.00 C ATOM 293 OG1 THR A 21 0.820 -6.140 -8.429 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.851 -4.529 -9.096 1.00 0.00 C ATOM 0 H THR A 21 2.031 -4.076 -8.392 1.00 0.00 H new ATOM 0 HA THR A 21 -0.236 -3.424 -6.754 1.00 0.00 H new ATOM 0 HB THR A 21 -0.922 -5.785 -7.371 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.448 -6.365 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.306 -5.271 -9.753 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.623 -3.860 -8.716 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.114 -3.952 -9.655 1.00 0.00 H new ATOM 302 N PHE A 22 0.126 -4.682 -4.632 1.00 0.00 N ATOM 303 CA PHE A 22 0.405 -5.296 -3.339 1.00 0.00 C ATOM 304 C PHE A 22 -0.648 -6.347 -2.997 1.00 0.00 C ATOM 305 O PHE A 22 -1.609 -6.542 -3.741 1.00 0.00 O ATOM 306 CB PHE A 22 0.451 -4.230 -2.243 1.00 0.00 C ATOM 307 CG PHE A 22 1.579 -3.251 -2.407 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.450 -2.161 -3.254 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.767 -3.419 -1.714 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.486 -1.260 -3.407 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.806 -2.520 -1.863 1.00 0.00 C ATOM 312 CZ PHE A 22 3.665 -1.438 -2.710 1.00 0.00 C ATOM 0 H PHE A 22 -0.691 -4.071 -4.641 1.00 0.00 H new ATOM 0 HA PHE A 22 1.377 -5.786 -3.401 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.494 -3.686 -2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.544 -4.720 -1.274 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.530 -2.015 -3.800 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.882 -4.263 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.374 -0.416 -4.072 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.727 -2.663 -1.318 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.475 -0.733 -2.827 1.00 0.00 H new ATOM 322 N SER A 23 -0.459 -7.020 -1.867 1.00 0.00 N ATOM 323 CA SER A 23 -1.389 -8.054 -1.428 1.00 0.00 C ATOM 324 C SER A 23 -2.526 -7.450 -0.609 1.00 0.00 C ATOM 325 O SER A 23 -3.698 -7.575 -0.966 1.00 0.00 O ATOM 326 CB SER A 23 -0.656 -9.112 -0.602 1.00 0.00 C ATOM 327 OG SER A 23 -1.531 -10.161 -0.224 1.00 0.00 O ATOM 0 H SER A 23 0.330 -6.868 -1.238 1.00 0.00 H new ATOM 0 HA SER A 23 -1.814 -8.526 -2.314 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.175 -9.518 -1.180 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.230 -8.651 0.289 1.00 0.00 H new ATOM 0 HG SER A 23 -1.038 -10.825 0.301 1.00 0.00 H new ATOM 333 N CYS A 24 -2.170 -6.795 0.491 1.00 0.00 N ATOM 334 CA CYS A 24 -3.159 -6.172 1.363 1.00 0.00 C ATOM 335 C CYS A 24 -3.083 -4.651 1.271 1.00 0.00 C ATOM 336 O CYS A 24 -2.202 -4.102 0.610 1.00 0.00 O ATOM 337 CB CYS A 24 -2.947 -6.618 2.810 1.00 0.00 C ATOM 338 SG CYS A 24 -4.445 -6.574 3.823 1.00 0.00 S ATOM 0 H CYS A 24 -1.204 -6.682 0.800 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.148 -6.489 1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.550 -7.633 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.192 -5.980 3.269 1.00 0.00 H new ATOM 0 HG CYS A 24 -4.165 -6.971 5.029 1.00 0.00 H new ATOM 344 N SER A 25 -4.014 -3.976 1.937 1.00 0.00 N ATOM 345 CA SER A 25 -4.057 -2.518 1.926 1.00 0.00 C ATOM 346 C SER A 25 -3.038 -1.938 2.902 1.00 0.00 C ATOM 347 O SER A 25 -2.182 -1.138 2.523 1.00 0.00 O ATOM 348 CB SER A 25 -5.460 -2.025 2.284 1.00 0.00 C ATOM 349 OG SER A 25 -5.906 -2.595 3.502 1.00 0.00 O ATOM 0 H SER A 25 -4.749 -4.415 2.491 1.00 0.00 H new ATOM 0 HA SER A 25 -3.806 -2.179 0.921 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.457 -0.938 2.367 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.154 -2.281 1.483 1.00 0.00 H new ATOM 0 HG SER A 25 -6.804 -2.263 3.709 1.00 0.00 H new ATOM 355 N LYS A 26 -3.135 -2.347 4.162 1.00 0.00 N ATOM 356 CA LYS A 26 -2.222 -1.871 5.195 1.00 0.00 C ATOM 357 C LYS A 26 -0.798 -1.770 4.658 1.00 0.00 C ATOM 358 O LYS A 26 -0.079 -0.816 4.953 1.00 0.00 O ATOM 359 CB LYS A 26 -2.258 -2.805 6.406 1.00 0.00 C ATOM 360 CG LYS A 26 -1.884 -4.240 6.079 1.00 0.00 C ATOM 361 CD LYS A 26 -0.390 -4.475 6.225 1.00 0.00 C ATOM 362 CE LYS A 26 -0.009 -4.758 7.670 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.519 -6.080 8.129 1.00 0.00 N ATOM 0 H LYS A 26 -3.838 -3.008 4.493 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.546 -0.877 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.577 -2.425 7.167 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.259 -2.789 6.837 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.426 -4.917 6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.192 -4.474 5.060 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.090 -5.314 5.597 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.154 -3.600 5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.076 -4.732 7.771 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.408 -3.972 8.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.021 -6.390 8.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.525 -5.996 8.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.410 -6.778 7.366 1.00 0.00 H new ATOM 377 N TYR A 27 -0.398 -2.760 3.868 1.00 0.00 N ATOM 378 CA TYR A 27 0.941 -2.784 3.291 1.00 0.00 C ATOM 379 C TYR A 27 1.133 -1.628 2.313 1.00 0.00 C ATOM 380 O TYR A 27 2.188 -0.992 2.284 1.00 0.00 O ATOM 381 CB TYR A 27 1.189 -4.115 2.579 1.00 0.00 C ATOM 382 CG TYR A 27 1.469 -5.263 3.523 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.592 -5.257 4.341 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.610 -6.353 3.596 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.852 -6.304 5.204 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.862 -7.403 4.457 1.00 0.00 C ATOM 387 CZ TYR A 27 1.984 -7.374 5.259 1.00 0.00 C ATOM 388 OH TYR A 27 2.238 -8.419 6.117 1.00 0.00 O ATOM 0 H TYR A 27 -0.982 -3.556 3.612 1.00 0.00 H new ATOM 0 HA TYR A 27 1.661 -2.674 4.102 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.318 -4.360 1.971 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.032 -4.002 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.273 -4.420 4.302 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.269 -6.379 2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.730 -6.285 5.832 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.184 -8.243 4.502 1.00 0.00 H new ATOM 0 HH TYR A 27 1.529 -9.091 6.033 1.00 0.00 H new ATOM 398 N LEU A 28 0.106 -1.361 1.514 1.00 0.00 N ATOM 399 CA LEU A 28 0.159 -0.282 0.534 1.00 0.00 C ATOM 400 C LEU A 28 0.047 1.078 1.216 1.00 0.00 C ATOM 401 O LEU A 28 0.907 1.944 1.045 1.00 0.00 O ATOM 402 CB LEU A 28 -0.963 -0.443 -0.493 1.00 0.00 C ATOM 403 CG LEU A 28 -1.127 0.702 -1.493 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.114 0.833 -2.363 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.363 0.485 -2.354 1.00 0.00 C ATOM 0 H LEU A 28 -0.774 -1.877 1.526 1.00 0.00 H new ATOM 0 HA LEU A 28 1.121 -0.335 0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.789 -1.363 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.904 -0.568 0.043 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.255 1.630 -0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.021 1.653 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.980 1.035 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.273 -0.095 -2.912 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.464 1.309 -3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.265 -0.452 -2.902 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.247 0.442 -1.718 1.00 0.00 H new ATOM 417 N THR A 29 -1.017 1.260 1.992 1.00 0.00 N ATOM 418 CA THR A 29 -1.240 2.514 2.701 1.00 0.00 C ATOM 419 C THR A 29 0.074 3.109 3.193 1.00 0.00 C ATOM 420 O THR A 29 0.470 4.195 2.771 1.00 0.00 O ATOM 421 CB THR A 29 -2.185 2.320 3.902 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.429 1.762 3.461 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.439 3.642 4.610 1.00 0.00 C ATOM 0 H THR A 29 -1.738 0.555 2.145 1.00 0.00 H new ATOM 0 HA THR A 29 -1.703 3.200 1.992 1.00 0.00 H new ATOM 0 HB THR A 29 -1.709 1.636 4.604 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.024 1.640 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.109 3.480 5.454 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.494 4.050 4.970 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.896 4.345 3.914 1.00 0.00 H new ATOM 431 N GLN A 30 0.744 2.391 4.088 1.00 0.00 N ATOM 432 CA GLN A 30 2.015 2.849 4.638 1.00 0.00 C ATOM 433 C GLN A 30 3.040 3.069 3.530 1.00 0.00 C ATOM 434 O GLN A 30 3.766 4.064 3.530 1.00 0.00 O ATOM 435 CB GLN A 30 2.551 1.837 5.652 1.00 0.00 C ATOM 436 CG GLN A 30 2.005 2.036 7.057 1.00 0.00 C ATOM 437 CD GLN A 30 2.684 3.175 7.791 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.793 3.023 8.306 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.021 4.324 7.844 1.00 0.00 N ATOM 0 H GLN A 30 0.429 1.490 4.448 1.00 0.00 H new ATOM 0 HA GLN A 30 1.842 3.800 5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.303 0.831 5.314 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.638 1.905 5.681 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.934 2.231 7.002 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.132 1.115 7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.105 4.405 7.403 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.428 5.126 8.325 1.00 0.00 H new ATOM 448 N HIS A 31 3.094 2.134 2.587 1.00 0.00 N ATOM 449 CA HIS A 31 4.031 2.226 1.473 1.00 0.00 C ATOM 450 C HIS A 31 3.909 3.574 0.770 1.00 0.00 C ATOM 451 O HIS A 31 4.883 4.319 0.664 1.00 0.00 O ATOM 452 CB HIS A 31 3.782 1.094 0.475 1.00 0.00 C ATOM 453 CG HIS A 31 4.192 1.429 -0.925 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.342 0.942 -1.510 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.596 2.206 -1.860 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.437 1.407 -2.743 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.390 2.176 -2.980 1.00 0.00 N ATOM 0 H HIS A 31 2.501 1.305 2.572 1.00 0.00 H new ATOM 0 HA HIS A 31 5.041 2.134 1.872 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.325 0.207 0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.722 0.840 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.014 0.320 -1.061 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.669 2.748 -1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.235 1.194 -3.439 1.00 0.00 H new ATOM 465 N GLU A 32 2.707 3.881 0.293 1.00 0.00 N ATOM 466 CA GLU A 32 2.459 5.140 -0.401 1.00 0.00 C ATOM 467 C GLU A 32 3.311 6.261 0.187 1.00 0.00 C ATOM 468 O GLU A 32 3.731 7.174 -0.525 1.00 0.00 O ATOM 469 CB GLU A 32 0.978 5.512 -0.316 1.00 0.00 C ATOM 470 CG GLU A 32 0.130 4.891 -1.414 1.00 0.00 C ATOM 471 CD GLU A 32 0.136 5.711 -2.689 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.351 6.938 -2.606 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.073 5.124 -3.772 1.00 0.00 O ATOM 0 H GLU A 32 1.890 3.276 0.374 1.00 0.00 H new ATOM 0 HA GLU A 32 2.733 5.009 -1.448 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.589 5.199 0.653 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.881 6.597 -0.363 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.499 3.888 -1.630 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.895 4.784 -1.060 1.00 0.00 H new ATOM 480 N ARG A 33 3.562 6.185 1.489 1.00 0.00 N ATOM 481 CA ARG A 33 4.362 7.194 2.173 1.00 0.00 C ATOM 482 C ARG A 33 5.693 7.410 1.459 1.00 0.00 C ATOM 483 O ARG A 33 6.075 8.543 1.167 1.00 0.00 O ATOM 484 CB ARG A 33 4.612 6.780 3.625 1.00 0.00 C ATOM 485 CG ARG A 33 3.344 6.686 4.458 1.00 0.00 C ATOM 486 CD ARG A 33 3.653 6.325 5.903 1.00 0.00 C ATOM 487 NE ARG A 33 4.086 7.485 6.677 1.00 0.00 N ATOM 488 CZ ARG A 33 4.835 7.400 7.771 1.00 0.00 C ATOM 489 NH1 ARG A 33 5.232 6.216 8.217 1.00 0.00 N ATOM 490 NH2 ARG A 33 5.189 8.502 8.421 1.00 0.00 N ATOM 0 H ARG A 33 3.223 5.435 2.092 1.00 0.00 H new ATOM 0 HA ARG A 33 3.806 8.131 2.160 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.117 5.814 3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.288 7.499 4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.814 7.638 4.425 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.680 5.936 4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.767 5.891 6.366 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.431 5.562 5.927 1.00 0.00 H new ATOM 0 HE ARG A 33 3.798 8.411 6.361 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.962 5.367 7.720 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.807 6.154 9.057 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.886 9.414 8.081 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.764 8.436 9.261 1.00 0.00 H new ATOM 504 N ILE A 34 6.393 6.315 1.180 1.00 0.00 N ATOM 505 CA ILE A 34 7.680 6.385 0.500 1.00 0.00 C ATOM 506 C ILE A 34 7.663 7.440 -0.602 1.00 0.00 C ATOM 507 O ILE A 34 8.705 7.977 -0.977 1.00 0.00 O ATOM 508 CB ILE A 34 8.067 5.026 -0.113 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.168 4.706 -1.309 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.974 3.927 0.935 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.850 3.877 -2.374 1.00 0.00 C ATOM 0 H ILE A 34 6.090 5.370 1.414 1.00 0.00 H new ATOM 0 HA ILE A 34 8.420 6.660 1.252 1.00 0.00 H new ATOM 0 HB ILE A 34 9.098 5.082 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.284 4.174 -0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.822 5.639 -1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.250 2.973 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.652 4.151 1.758 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.953 3.869 1.312 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.153 3.689 -3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.718 4.416 -2.754 1.00 0.00 H new ATOM 0 HD13 ILE A 34 8.172 2.928 -1.946 1.00 0.00 H new ATOM 523 N HIS A 35 6.472 7.733 -1.114 1.00 0.00 N ATOM 524 CA HIS A 35 6.318 8.726 -2.171 1.00 0.00 C ATOM 525 C HIS A 35 5.912 10.078 -1.592 1.00 0.00 C ATOM 526 O HIS A 35 4.730 10.421 -1.558 1.00 0.00 O ATOM 527 CB HIS A 35 5.277 8.261 -3.190 1.00 0.00 C ATOM 528 CG HIS A 35 5.503 6.864 -3.682 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.600 6.499 -4.433 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.765 5.740 -3.524 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.526 5.211 -4.717 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.423 4.727 -4.177 1.00 0.00 N ATOM 0 H HIS A 35 5.600 7.297 -0.814 1.00 0.00 H new ATOM 0 HA HIS A 35 7.280 8.839 -2.672 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.286 8.323 -2.739 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.283 8.943 -4.041 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.351 7.125 -4.724 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.833 5.656 -2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.246 4.649 -5.293 1.00 0.00 H new ATOM 540 N THR A 36 6.900 10.842 -1.136 1.00 0.00 N ATOM 541 CA THR A 36 6.645 12.155 -0.556 1.00 0.00 C ATOM 542 C THR A 36 7.769 13.130 -0.887 1.00 0.00 C ATOM 543 O THR A 36 8.865 12.721 -1.271 1.00 0.00 O ATOM 544 CB THR A 36 6.486 12.072 0.974 1.00 0.00 C ATOM 545 OG1 THR A 36 7.373 11.081 1.505 1.00 0.00 O ATOM 546 CG2 THR A 36 5.053 11.732 1.352 1.00 0.00 C ATOM 0 H THR A 36 7.884 10.574 -1.157 1.00 0.00 H new ATOM 0 HA THR A 36 5.714 12.517 -0.991 1.00 0.00 H new ATOM 0 HB THR A 36 6.734 13.046 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.967 10.194 1.411 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.966 11.679 2.437 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.384 12.503 0.971 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.781 10.770 0.919 1.00 0.00 H new ATOM 554 N ARG A 37 7.491 14.420 -0.736 1.00 0.00 N ATOM 555 CA ARG A 37 8.479 15.454 -1.019 1.00 0.00 C ATOM 556 C ARG A 37 8.641 16.393 0.172 1.00 0.00 C ATOM 557 O ARG A 37 9.756 16.758 0.541 1.00 0.00 O ATOM 558 CB ARG A 37 8.073 16.251 -2.260 1.00 0.00 C ATOM 559 CG ARG A 37 7.992 15.412 -3.524 1.00 0.00 C ATOM 560 CD ARG A 37 9.375 15.069 -4.055 1.00 0.00 C ATOM 561 NE ARG A 37 9.311 14.228 -5.247 1.00 0.00 N ATOM 562 CZ ARG A 37 9.155 14.706 -6.477 1.00 0.00 C ATOM 563 NH1 ARG A 37 9.050 16.013 -6.674 1.00 0.00 N ATOM 564 NH2 ARG A 37 9.106 13.877 -7.511 1.00 0.00 N ATOM 0 H ARG A 37 6.589 14.775 -0.419 1.00 0.00 H new ATOM 0 HA ARG A 37 9.435 14.966 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.104 16.717 -2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.791 17.057 -2.415 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.442 14.494 -3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.433 15.954 -4.286 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.912 15.988 -4.289 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.944 14.556 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 37 9.390 13.218 -5.129 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.089 16.653 -5.881 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.930 16.378 -7.619 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.188 12.871 -7.363 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.986 14.245 -8.455 1.00 0.00 H new ATOM 578 N GLY A 38 7.519 16.781 0.770 1.00 0.00 N ATOM 579 CA GLY A 38 7.558 17.674 1.913 1.00 0.00 C ATOM 580 C GLY A 38 8.237 17.049 3.116 1.00 0.00 C ATOM 581 O GLY A 38 9.241 16.351 2.977 1.00 0.00 O ATOM 0 H GLY A 38 6.584 16.493 0.483 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.084 18.588 1.638 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.541 17.960 2.182 1.00 0.00 H new ATOM 585 N VAL A 39 7.688 17.300 4.300 1.00 0.00 N ATOM 586 CA VAL A 39 8.247 16.756 5.532 1.00 0.00 C ATOM 587 C VAL A 39 9.769 16.841 5.529 1.00 0.00 C ATOM 588 O VAL A 39 10.459 15.839 5.718 1.00 0.00 O ATOM 589 CB VAL A 39 7.826 15.289 5.740 1.00 0.00 C ATOM 590 CG1 VAL A 39 8.213 14.816 7.133 1.00 0.00 C ATOM 591 CG2 VAL A 39 6.331 15.126 5.509 1.00 0.00 C ATOM 0 H VAL A 39 6.857 17.876 4.432 1.00 0.00 H new ATOM 0 HA VAL A 39 7.854 17.358 6.351 1.00 0.00 H new ATOM 0 HB VAL A 39 8.352 14.671 5.013 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.908 13.778 7.262 1.00 0.00 H new ATOM 0 HG12 VAL A 39 9.293 14.895 7.257 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.716 15.436 7.879 1.00 0.00 H new ATOM 0 HG21 VAL A 39 6.051 14.083 5.660 1.00 0.00 H new ATOM 0 HG22 VAL A 39 5.784 15.754 6.212 1.00 0.00 H new ATOM 0 HG23 VAL A 39 6.086 15.423 4.489 1.00 0.00 H new ATOM 601 N LYS A 40 10.288 18.045 5.313 1.00 0.00 N ATOM 602 CA LYS A 40 11.730 18.264 5.287 1.00 0.00 C ATOM 603 C LYS A 40 12.136 19.338 6.291 1.00 0.00 C ATOM 604 O LYS A 40 11.307 20.135 6.730 1.00 0.00 O ATOM 605 CB LYS A 40 12.179 18.668 3.881 1.00 0.00 C ATOM 606 CG LYS A 40 12.166 17.522 2.885 1.00 0.00 C ATOM 607 CD LYS A 40 13.134 17.767 1.739 1.00 0.00 C ATOM 608 CE LYS A 40 12.504 18.624 0.652 1.00 0.00 C ATOM 609 NZ LYS A 40 12.574 20.075 0.979 1.00 0.00 N ATOM 0 H LYS A 40 9.731 18.885 5.153 1.00 0.00 H new ATOM 0 HA LYS A 40 12.220 17.330 5.564 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.529 19.463 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.187 19.080 3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.430 16.594 3.393 1.00 0.00 H new ATOM 0 HG3 LYS A 40 11.158 17.394 2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.031 18.258 2.117 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.448 16.813 1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.012 18.440 -0.295 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.463 18.332 0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.577 20.629 0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.749 20.342 1.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.445 20.269 1.513 1.00 0.00 H new ATOM 623 N SER A 41 13.416 19.355 6.648 1.00 0.00 N ATOM 624 CA SER A 41 13.931 20.330 7.602 1.00 0.00 C ATOM 625 C SER A 41 13.961 21.726 6.988 1.00 0.00 C ATOM 626 O SER A 41 14.580 21.946 5.947 1.00 0.00 O ATOM 627 CB SER A 41 15.334 19.932 8.063 1.00 0.00 C ATOM 628 OG SER A 41 15.323 18.664 8.695 1.00 0.00 O ATOM 0 H SER A 41 14.116 18.704 6.291 1.00 0.00 H new ATOM 0 HA SER A 41 13.265 20.346 8.464 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.009 19.909 7.207 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.720 20.682 8.753 1.00 0.00 H new ATOM 0 HG SER A 41 16.232 18.432 8.979 1.00 0.00 H new ATOM 634 N GLY A 42 13.288 22.669 7.641 1.00 0.00 N ATOM 635 CA GLY A 42 13.250 24.032 7.146 1.00 0.00 C ATOM 636 C GLY A 42 14.617 24.533 6.722 1.00 0.00 C ATOM 637 O GLY A 42 15.650 24.001 7.128 1.00 0.00 O ATOM 0 H GLY A 42 12.768 22.513 8.505 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.567 24.089 6.299 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.851 24.686 7.921 1.00 0.00 H new ATOM 641 N PRO A 43 14.633 25.580 5.884 1.00 0.00 N ATOM 642 CA PRO A 43 15.877 26.175 5.385 1.00 0.00 C ATOM 643 C PRO A 43 16.646 26.911 6.477 1.00 0.00 C ATOM 644 O PRO A 43 17.690 27.509 6.218 1.00 0.00 O ATOM 645 CB PRO A 43 15.396 27.158 4.315 1.00 0.00 C ATOM 646 CG PRO A 43 14.002 27.501 4.715 1.00 0.00 C ATOM 647 CD PRO A 43 13.440 26.264 5.359 1.00 0.00 C ATOM 0 HA PRO A 43 16.568 25.420 5.010 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.028 28.046 4.280 1.00 0.00 H new ATOM 0 HB3 PRO A 43 15.424 26.708 3.323 1.00 0.00 H new ATOM 0 HG2 PRO A 43 13.991 28.342 5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.408 27.794 3.849 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.735 26.510 6.154 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.905 25.644 4.639 1.00 0.00 H new ATOM 655 N SER A 44 16.123 26.862 7.698 1.00 0.00 N ATOM 656 CA SER A 44 16.760 27.528 8.829 1.00 0.00 C ATOM 657 C SER A 44 18.203 27.060 8.992 1.00 0.00 C ATOM 658 O SER A 44 18.621 26.077 8.381 1.00 0.00 O ATOM 659 CB SER A 44 15.975 27.257 10.114 1.00 0.00 C ATOM 660 OG SER A 44 15.795 25.867 10.318 1.00 0.00 O ATOM 0 H SER A 44 15.261 26.369 7.930 1.00 0.00 H new ATOM 0 HA SER A 44 16.764 28.600 8.633 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.504 27.687 10.965 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.004 27.749 10.061 1.00 0.00 H new ATOM 0 HG SER A 44 15.292 25.720 11.146 1.00 0.00 H new ATOM 666 N SER A 45 18.959 27.773 9.821 1.00 0.00 N ATOM 667 CA SER A 45 20.356 27.435 10.063 1.00 0.00 C ATOM 668 C SER A 45 20.475 26.092 10.778 1.00 0.00 C ATOM 669 O SER A 45 20.148 25.973 11.957 1.00 0.00 O ATOM 670 CB SER A 45 21.031 28.529 10.894 1.00 0.00 C ATOM 671 OG SER A 45 20.302 28.791 12.080 1.00 0.00 O ATOM 0 H SER A 45 18.627 28.588 10.336 1.00 0.00 H new ATOM 0 HA SER A 45 20.858 27.359 9.098 1.00 0.00 H new ATOM 0 HB2 SER A 45 22.046 28.223 11.147 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.111 29.442 10.303 1.00 0.00 H new ATOM 0 HG SER A 45 19.974 27.947 12.455 1.00 0.00 H new ATOM 677 N GLY A 46 20.945 25.082 10.052 1.00 0.00 N ATOM 678 CA GLY A 46 21.099 23.761 10.631 1.00 0.00 C ATOM 679 C GLY A 46 22.475 23.176 10.385 1.00 0.00 C ATOM 680 O GLY A 46 23.190 23.672 9.515 1.00 0.00 O ATOM 0 H GLY A 46 21.222 25.156 9.073 1.00 0.00 H new ATOM 0 HA2 GLY A 46 20.917 23.815 11.704 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.344 23.095 10.213 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.222 3.344 -4.694 1.00 0.00 ZN