USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 326 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 54:sc= 0.527 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 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= -2.27! (180deg=-5.58!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.49 (180deg=-1.83!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 3:sc= -0.059 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.409 X(o=-0.41,f=0) USER MOD Single : A 36 THR OG1 : rot -3:sc= 0.55 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 -52:sc= 0.195 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.136 -24.671 -3.388 1.00 0.00 N ATOM 2 CA GLY A 1 14.985 -24.525 -1.952 1.00 0.00 C ATOM 3 C GLY A 1 14.181 -23.297 -1.575 1.00 0.00 C ATOM 4 O GLY A 1 13.071 -23.408 -1.055 1.00 0.00 O ATOM 0 H1 GLY A 1 15.693 -25.525 -3.593 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.198 -24.755 -3.829 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.626 -23.838 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.497 -25.413 -1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.971 -24.466 -1.490 1.00 0.00 H new ATOM 8 N SER A 2 14.744 -22.121 -1.834 1.00 0.00 N ATOM 9 CA SER A 2 14.074 -20.866 -1.514 1.00 0.00 C ATOM 10 C SER A 2 12.616 -20.898 -1.961 1.00 0.00 C ATOM 11 O SER A 2 12.317 -21.196 -3.117 1.00 0.00 O ATOM 12 CB SER A 2 14.798 -19.693 -2.178 1.00 0.00 C ATOM 13 OG SER A 2 14.020 -18.510 -2.112 1.00 0.00 O ATOM 0 H SER A 2 15.662 -22.011 -2.264 1.00 0.00 H new ATOM 0 HA SER A 2 14.101 -20.735 -0.432 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.757 -19.529 -1.687 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.010 -19.935 -3.219 1.00 0.00 H new ATOM 0 HG SER A 2 14.505 -17.775 -2.542 1.00 0.00 H new ATOM 19 N SER A 3 11.713 -20.589 -1.036 1.00 0.00 N ATOM 20 CA SER A 3 10.285 -20.585 -1.333 1.00 0.00 C ATOM 21 C SER A 3 9.641 -19.275 -0.891 1.00 0.00 C ATOM 22 O SER A 3 9.393 -19.062 0.295 1.00 0.00 O ATOM 23 CB SER A 3 9.597 -21.764 -0.643 1.00 0.00 C ATOM 24 OG SER A 3 10.209 -22.992 -0.998 1.00 0.00 O ATOM 0 H SER A 3 11.945 -20.338 -0.075 1.00 0.00 H new ATOM 0 HA SER A 3 10.163 -20.682 -2.412 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.640 -21.632 0.438 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.543 -21.786 -0.920 1.00 0.00 H new ATOM 0 HG SER A 3 11.170 -22.945 -0.812 1.00 0.00 H new ATOM 30 N GLY A 4 9.373 -18.399 -1.855 1.00 0.00 N ATOM 31 CA GLY A 4 8.761 -17.120 -1.546 1.00 0.00 C ATOM 32 C GLY A 4 7.335 -17.265 -1.051 1.00 0.00 C ATOM 33 O GLY A 4 7.038 -18.143 -0.242 1.00 0.00 O ATOM 0 H GLY A 4 9.569 -18.552 -2.844 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.355 -16.610 -0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.771 -16.491 -2.436 1.00 0.00 H new ATOM 37 N SER A 5 6.451 -16.399 -1.538 1.00 0.00 N ATOM 38 CA SER A 5 5.050 -16.431 -1.136 1.00 0.00 C ATOM 39 C SER A 5 4.163 -15.810 -2.210 1.00 0.00 C ATOM 40 O SER A 5 4.578 -14.895 -2.922 1.00 0.00 O ATOM 41 CB SER A 5 4.861 -15.690 0.189 1.00 0.00 C ATOM 42 OG SER A 5 3.765 -16.217 0.917 1.00 0.00 O ATOM 0 H SER A 5 6.680 -15.668 -2.211 1.00 0.00 H new ATOM 0 HA SER A 5 4.758 -17.473 -1.006 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.770 -15.769 0.786 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.697 -14.630 -0.004 1.00 0.00 H new ATOM 0 HG SER A 5 3.667 -15.727 1.760 1.00 0.00 H new ATOM 48 N SER A 6 2.938 -16.314 -2.322 1.00 0.00 N ATOM 49 CA SER A 6 1.992 -15.812 -3.311 1.00 0.00 C ATOM 50 C SER A 6 0.742 -15.255 -2.635 1.00 0.00 C ATOM 51 O SER A 6 0.292 -15.773 -1.614 1.00 0.00 O ATOM 52 CB SER A 6 1.604 -16.924 -4.288 1.00 0.00 C ATOM 53 OG SER A 6 2.724 -17.353 -5.043 1.00 0.00 O ATOM 0 H SER A 6 2.578 -17.070 -1.740 1.00 0.00 H new ATOM 0 HA SER A 6 2.476 -15.006 -3.862 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.188 -17.768 -3.737 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.824 -16.566 -4.960 1.00 0.00 H new ATOM 0 HG SER A 6 2.450 -18.065 -5.658 1.00 0.00 H new ATOM 59 N GLY A 7 0.186 -14.195 -3.214 1.00 0.00 N ATOM 60 CA GLY A 7 -1.006 -13.585 -2.655 1.00 0.00 C ATOM 61 C GLY A 7 -2.171 -14.551 -2.579 1.00 0.00 C ATOM 62 O GLY A 7 -2.383 -15.351 -3.490 1.00 0.00 O ATOM 0 H GLY A 7 0.540 -13.748 -4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.784 -13.210 -1.656 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.290 -12.726 -3.263 1.00 0.00 H new ATOM 66 N SER A 8 -2.928 -14.479 -1.489 1.00 0.00 N ATOM 67 CA SER A 8 -4.075 -15.358 -1.295 1.00 0.00 C ATOM 68 C SER A 8 -5.352 -14.709 -1.821 1.00 0.00 C ATOM 69 O SER A 8 -6.144 -15.345 -2.516 1.00 0.00 O ATOM 70 CB SER A 8 -4.237 -15.701 0.187 1.00 0.00 C ATOM 71 OG SER A 8 -4.852 -16.967 0.354 1.00 0.00 O ATOM 0 H SER A 8 -2.768 -13.821 -0.727 1.00 0.00 H new ATOM 0 HA SER A 8 -3.897 -16.276 -1.855 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.261 -15.701 0.672 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.837 -14.934 0.677 1.00 0.00 H new ATOM 0 HG SER A 8 -4.942 -17.163 1.310 1.00 0.00 H new ATOM 77 N GLY A 9 -5.545 -13.438 -1.484 1.00 0.00 N ATOM 78 CA GLY A 9 -6.726 -12.723 -1.930 1.00 0.00 C ATOM 79 C GLY A 9 -6.485 -11.945 -3.208 1.00 0.00 C ATOM 80 O GLY A 9 -5.355 -11.554 -3.500 1.00 0.00 O ATOM 0 H GLY A 9 -4.904 -12.890 -0.910 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.538 -13.432 -2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.049 -12.038 -1.147 1.00 0.00 H new ATOM 84 N GLU A 10 -7.549 -11.721 -3.973 1.00 0.00 N ATOM 85 CA GLU A 10 -7.446 -10.987 -5.228 1.00 0.00 C ATOM 86 C GLU A 10 -8.091 -9.609 -5.107 1.00 0.00 C ATOM 87 O GLU A 10 -9.072 -9.431 -4.385 1.00 0.00 O ATOM 88 CB GLU A 10 -8.108 -11.774 -6.361 1.00 0.00 C ATOM 89 CG GLU A 10 -7.965 -11.117 -7.724 1.00 0.00 C ATOM 90 CD GLU A 10 -9.048 -11.545 -8.695 1.00 0.00 C ATOM 91 OE1 GLU A 10 -9.022 -12.714 -9.133 1.00 0.00 O ATOM 92 OE2 GLU A 10 -9.920 -10.712 -9.017 1.00 0.00 O ATOM 0 H GLU A 10 -8.492 -12.037 -3.745 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.388 -10.856 -5.456 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.673 -12.772 -6.401 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.167 -11.897 -6.136 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.996 -10.034 -7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.989 -11.365 -8.142 1.00 0.00 H new ATOM 99 N LYS A 11 -7.533 -8.636 -5.819 1.00 0.00 N ATOM 100 CA LYS A 11 -8.052 -7.274 -5.794 1.00 0.00 C ATOM 101 C LYS A 11 -8.252 -6.741 -7.209 1.00 0.00 C ATOM 102 O LYS A 11 -7.579 -7.153 -8.154 1.00 0.00 O ATOM 103 CB LYS A 11 -7.099 -6.357 -5.023 1.00 0.00 C ATOM 104 CG LYS A 11 -6.792 -6.844 -3.617 1.00 0.00 C ATOM 105 CD LYS A 11 -7.768 -6.271 -2.603 1.00 0.00 C ATOM 106 CE LYS A 11 -7.244 -4.979 -1.994 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.860 -4.702 -0.667 1.00 0.00 N ATOM 0 H LYS A 11 -6.720 -8.766 -6.421 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.019 -7.290 -5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.166 -6.266 -5.579 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.534 -5.359 -4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.836 -7.933 -3.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.775 -6.559 -3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.728 -6.084 -3.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.945 -7.001 -1.813 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.161 -5.041 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.450 -4.149 -2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.350 -3.785 -0.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.542 -5.452 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.118 -4.674 0.061 1.00 0.00 H new ATOM 121 N PRO A 12 -9.198 -5.803 -7.361 1.00 0.00 N ATOM 122 CA PRO A 12 -9.507 -5.192 -8.658 1.00 0.00 C ATOM 123 C PRO A 12 -8.387 -4.283 -9.152 1.00 0.00 C ATOM 124 O PRO A 12 -7.930 -4.407 -10.288 1.00 0.00 O ATOM 125 CB PRO A 12 -10.771 -4.378 -8.374 1.00 0.00 C ATOM 126 CG PRO A 12 -10.710 -4.080 -6.916 1.00 0.00 C ATOM 127 CD PRO A 12 -10.038 -5.264 -6.278 1.00 0.00 C ATOM 0 HA PRO A 12 -9.632 -5.939 -9.441 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.793 -3.462 -8.965 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.670 -4.941 -8.626 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.149 -3.165 -6.728 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.709 -3.931 -6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.441 -4.970 -5.415 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.764 -5.998 -5.929 1.00 0.00 H new ATOM 135 N TYR A 13 -7.949 -3.371 -8.292 1.00 0.00 N ATOM 136 CA TYR A 13 -6.883 -2.439 -8.642 1.00 0.00 C ATOM 137 C TYR A 13 -5.580 -2.814 -7.943 1.00 0.00 C ATOM 138 O TYR A 13 -5.585 -3.288 -6.807 1.00 0.00 O ATOM 139 CB TYR A 13 -7.283 -1.011 -8.268 1.00 0.00 C ATOM 140 CG TYR A 13 -8.717 -0.675 -8.608 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.059 -0.187 -9.863 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.731 -0.844 -7.673 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.368 0.122 -10.178 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.043 -0.539 -7.979 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.357 -0.056 -9.232 1.00 0.00 C ATOM 146 OH TYR A 13 -12.662 0.250 -9.541 1.00 0.00 O ATOM 0 H TYR A 13 -8.315 -3.257 -7.347 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.725 -2.495 -9.719 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.129 -0.868 -7.198 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.623 -0.312 -8.781 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.288 -0.047 -10.606 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.489 -1.220 -6.690 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.616 0.501 -11.159 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.819 -0.678 -7.241 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.233 0.067 -8.766 1.00 0.00 H new ATOM 156 N LYS A 14 -4.464 -2.598 -8.631 1.00 0.00 N ATOM 157 CA LYS A 14 -3.152 -2.911 -8.078 1.00 0.00 C ATOM 158 C LYS A 14 -2.095 -1.946 -8.607 1.00 0.00 C ATOM 159 O LYS A 14 -2.143 -1.530 -9.765 1.00 0.00 O ATOM 160 CB LYS A 14 -2.760 -4.350 -8.422 1.00 0.00 C ATOM 161 CG LYS A 14 -3.758 -5.385 -7.931 1.00 0.00 C ATOM 162 CD LYS A 14 -4.846 -5.642 -8.960 1.00 0.00 C ATOM 163 CE LYS A 14 -4.393 -6.644 -10.012 1.00 0.00 C ATOM 164 NZ LYS A 14 -3.710 -5.977 -11.155 1.00 0.00 N ATOM 0 H LYS A 14 -4.442 -2.207 -9.573 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.208 -2.805 -6.995 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.657 -4.441 -9.503 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.783 -4.565 -7.989 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.238 -6.317 -7.710 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.210 -5.043 -7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.740 -6.016 -8.460 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.120 -4.704 -9.443 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.717 -7.368 -9.557 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.255 -7.200 -10.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.907 -6.501 -12.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.061 -5.002 -11.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.684 -5.961 -10.985 1.00 0.00 H new ATOM 178 N CYS A 15 -1.141 -1.593 -7.751 1.00 0.00 N ATOM 179 CA CYS A 15 -0.072 -0.678 -8.131 1.00 0.00 C ATOM 180 C CYS A 15 0.855 -1.321 -9.159 1.00 0.00 C ATOM 181 O CYS A 15 0.912 -2.545 -9.279 1.00 0.00 O ATOM 182 CB CYS A 15 0.729 -0.257 -6.898 1.00 0.00 C ATOM 183 SG CYS A 15 1.890 1.115 -7.199 1.00 0.00 S ATOM 0 H CYS A 15 -1.087 -1.927 -6.789 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.526 0.205 -8.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.035 0.034 -6.109 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.288 -1.117 -6.529 1.00 0.00 H new ATOM 188 N VAL A 16 1.579 -0.487 -9.898 1.00 0.00 N ATOM 189 CA VAL A 16 2.505 -0.974 -10.914 1.00 0.00 C ATOM 190 C VAL A 16 3.951 -0.835 -10.452 1.00 0.00 C ATOM 191 O VAL A 16 4.847 -1.494 -10.980 1.00 0.00 O ATOM 192 CB VAL A 16 2.327 -0.216 -12.244 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.690 1.252 -12.075 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.166 -0.858 -13.338 1.00 0.00 C ATOM 0 H VAL A 16 1.542 0.529 -9.812 1.00 0.00 H new ATOM 0 HA VAL A 16 2.277 -2.028 -11.071 1.00 0.00 H new ATOM 0 HB VAL A 16 1.279 -0.275 -12.539 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.558 1.771 -13.024 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.043 1.702 -11.322 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.729 1.336 -11.757 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.029 -0.310 -14.270 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.218 -0.831 -13.053 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.854 -1.893 -13.476 1.00 0.00 H new ATOM 204 N GLU A 17 4.170 0.026 -9.463 1.00 0.00 N ATOM 205 CA GLU A 17 5.509 0.251 -8.930 1.00 0.00 C ATOM 206 C GLU A 17 5.917 -0.879 -7.990 1.00 0.00 C ATOM 207 O GLU A 17 7.020 -1.418 -8.089 1.00 0.00 O ATOM 208 CB GLU A 17 5.570 1.590 -8.193 1.00 0.00 C ATOM 209 CG GLU A 17 5.404 2.795 -9.104 1.00 0.00 C ATOM 210 CD GLU A 17 6.724 3.294 -9.658 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.607 2.455 -9.932 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.874 4.523 -9.817 1.00 0.00 O ATOM 0 H GLU A 17 3.439 0.578 -9.015 1.00 0.00 H new ATOM 0 HA GLU A 17 6.207 0.273 -9.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.791 1.611 -7.431 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.526 1.666 -7.674 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.743 2.533 -9.930 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.919 3.600 -8.551 1.00 0.00 H new ATOM 219 N CYS A 18 5.019 -1.234 -7.076 1.00 0.00 N ATOM 220 CA CYS A 18 5.284 -2.299 -6.116 1.00 0.00 C ATOM 221 C CYS A 18 4.344 -3.480 -6.341 1.00 0.00 C ATOM 222 O CYS A 18 4.752 -4.637 -6.250 1.00 0.00 O ATOM 223 CB CYS A 18 5.130 -1.775 -4.687 1.00 0.00 C ATOM 224 SG CYS A 18 3.483 -1.089 -4.320 1.00 0.00 S ATOM 0 H CYS A 18 4.101 -0.799 -6.980 1.00 0.00 H new ATOM 0 HA CYS A 18 6.309 -2.640 -6.262 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.337 -2.587 -3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.880 -1.004 -4.511 1.00 0.00 H new ATOM 229 N GLY A 19 3.083 -3.178 -6.635 1.00 0.00 N ATOM 230 CA GLY A 19 2.105 -4.225 -6.868 1.00 0.00 C ATOM 231 C GLY A 19 1.092 -4.332 -5.746 1.00 0.00 C ATOM 232 O GLY A 19 0.438 -5.363 -5.586 1.00 0.00 O ATOM 0 H GLY A 19 2.721 -2.228 -6.716 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.585 -4.030 -7.806 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.619 -5.179 -6.981 1.00 0.00 H new ATOM 236 N LYS A 20 0.962 -3.265 -4.965 1.00 0.00 N ATOM 237 CA LYS A 20 0.022 -3.243 -3.850 1.00 0.00 C ATOM 238 C LYS A 20 -1.399 -3.517 -4.332 1.00 0.00 C ATOM 239 O LYS A 20 -1.703 -3.370 -5.515 1.00 0.00 O ATOM 240 CB LYS A 20 0.078 -1.890 -3.136 1.00 0.00 C ATOM 241 CG LYS A 20 -0.231 -1.973 -1.652 1.00 0.00 C ATOM 242 CD LYS A 20 1.028 -2.198 -0.832 1.00 0.00 C ATOM 243 CE LYS A 20 1.379 -3.676 -0.744 1.00 0.00 C ATOM 244 NZ LYS A 20 2.471 -3.929 0.237 1.00 0.00 N ATOM 0 H LYS A 20 1.496 -2.404 -5.083 1.00 0.00 H new ATOM 0 HA LYS A 20 0.308 -4.028 -3.150 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.071 -1.459 -3.268 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.630 -1.210 -3.609 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.717 -1.053 -1.329 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.934 -2.786 -1.471 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.858 -1.652 -1.280 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.887 -1.796 0.171 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.494 -4.243 -0.456 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.683 -4.036 -1.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.681 -4.947 0.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.324 -3.408 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.172 -3.609 1.180 1.00 0.00 H new ATOM 258 N GLY A 21 -2.267 -3.914 -3.406 1.00 0.00 N ATOM 259 CA GLY A 21 -3.646 -4.201 -3.757 1.00 0.00 C ATOM 260 C GLY A 21 -4.630 -3.349 -2.980 1.00 0.00 C ATOM 261 O GLY A 21 -4.703 -3.435 -1.754 1.00 0.00 O ATOM 0 H GLY A 21 -2.040 -4.042 -2.420 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.789 -4.034 -4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.854 -5.254 -3.569 1.00 0.00 H new ATOM 265 N TYR A 22 -5.388 -2.524 -3.693 1.00 0.00 N ATOM 266 CA TYR A 22 -6.370 -1.650 -3.063 1.00 0.00 C ATOM 267 C TYR A 22 -7.781 -1.982 -3.540 1.00 0.00 C ATOM 268 O TYR A 22 -8.062 -1.974 -4.739 1.00 0.00 O ATOM 269 CB TYR A 22 -6.049 -0.185 -3.365 1.00 0.00 C ATOM 270 CG TYR A 22 -4.850 0.340 -2.608 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.562 0.168 -3.100 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.005 1.010 -1.400 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.464 0.646 -2.412 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.913 1.492 -0.705 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.645 1.307 -1.215 1.00 0.00 C ATOM 276 OH TYR A 22 -1.554 1.786 -0.526 1.00 0.00 O ATOM 0 H TYR A 22 -5.341 -2.442 -4.709 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.323 -1.811 -1.986 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.870 -0.074 -4.434 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.918 0.426 -3.122 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.417 -0.349 -4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.997 1.156 -0.998 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.470 0.503 -2.809 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.051 2.011 0.232 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.740 1.616 -1.044 1.00 0.00 H new ATOM 286 N LYS A 23 -8.666 -2.272 -2.593 1.00 0.00 N ATOM 287 CA LYS A 23 -10.049 -2.605 -2.913 1.00 0.00 C ATOM 288 C LYS A 23 -10.614 -1.640 -3.950 1.00 0.00 C ATOM 289 O LYS A 23 -11.338 -2.046 -4.860 1.00 0.00 O ATOM 290 CB LYS A 23 -10.909 -2.572 -1.647 1.00 0.00 C ATOM 291 CG LYS A 23 -11.003 -3.913 -0.941 1.00 0.00 C ATOM 292 CD LYS A 23 -12.186 -4.725 -1.440 1.00 0.00 C ATOM 293 CE LYS A 23 -11.800 -5.602 -2.622 1.00 0.00 C ATOM 294 NZ LYS A 23 -12.632 -6.835 -2.693 1.00 0.00 N ATOM 0 H LYS A 23 -8.450 -2.283 -1.596 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.068 -3.612 -3.331 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.497 -1.836 -0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.913 -2.237 -1.908 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.082 -4.474 -1.100 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.097 -3.754 0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.568 -5.349 -0.632 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.993 -4.053 -1.732 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.911 -5.035 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.748 -5.878 -2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.338 -7.405 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.507 -7.389 -1.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.633 -6.573 -2.795 1.00 0.00 H new ATOM 308 N ARG A 24 -10.279 -0.362 -3.808 1.00 0.00 N ATOM 309 CA ARG A 24 -10.753 0.660 -4.733 1.00 0.00 C ATOM 310 C ARG A 24 -9.582 1.379 -5.396 1.00 0.00 C ATOM 311 O ARG A 24 -8.464 1.372 -4.881 1.00 0.00 O ATOM 312 CB ARG A 24 -11.638 1.671 -4.000 1.00 0.00 C ATOM 313 CG ARG A 24 -10.978 2.280 -2.774 1.00 0.00 C ATOM 314 CD ARG A 24 -11.840 3.376 -2.165 1.00 0.00 C ATOM 315 NE ARG A 24 -12.759 2.852 -1.158 1.00 0.00 N ATOM 316 CZ ARG A 24 -13.885 3.462 -0.803 1.00 0.00 C ATOM 317 NH1 ARG A 24 -14.228 4.610 -1.371 1.00 0.00 N ATOM 318 NH2 ARG A 24 -14.670 2.923 0.121 1.00 0.00 N ATOM 0 H ARG A 24 -9.681 -0.010 -3.061 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.340 0.168 -5.508 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.911 2.470 -4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.563 1.180 -3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.798 1.502 -2.032 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.006 2.690 -3.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.199 4.132 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.409 3.870 -2.953 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.524 1.970 -0.703 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.627 5.027 -2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.093 5.076 -1.097 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.409 2.040 0.560 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.534 3.392 0.393 1.00 0.00 H new ATOM 332 N ARG A 25 -9.847 2.000 -6.541 1.00 0.00 N ATOM 333 CA ARG A 25 -8.815 2.722 -7.275 1.00 0.00 C ATOM 334 C ARG A 25 -8.445 4.018 -6.560 1.00 0.00 C ATOM 335 O ARG A 25 -7.270 4.291 -6.316 1.00 0.00 O ATOM 336 CB ARG A 25 -9.291 3.029 -8.696 1.00 0.00 C ATOM 337 CG ARG A 25 -8.173 3.453 -9.635 1.00 0.00 C ATOM 338 CD ARG A 25 -8.614 3.397 -11.089 1.00 0.00 C ATOM 339 NE ARG A 25 -8.389 2.080 -11.678 1.00 0.00 N ATOM 340 CZ ARG A 25 -7.186 1.606 -11.983 1.00 0.00 C ATOM 341 NH1 ARG A 25 -6.105 2.338 -11.754 1.00 0.00 N ATOM 342 NH2 ARG A 25 -7.063 0.397 -12.516 1.00 0.00 N ATOM 0 H ARG A 25 -10.767 2.017 -6.980 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.929 2.089 -7.324 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.782 2.146 -9.105 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.040 3.820 -8.656 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.855 4.466 -9.389 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.309 2.804 -9.491 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.672 3.649 -11.157 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.070 4.148 -11.662 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.201 1.491 -11.866 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.196 3.267 -11.343 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.182 1.972 -11.989 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.893 -0.170 -12.692 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.139 0.034 -12.750 1.00 0.00 H new ATOM 356 N LEU A 26 -9.456 4.813 -6.227 1.00 0.00 N ATOM 357 CA LEU A 26 -9.238 6.081 -5.540 1.00 0.00 C ATOM 358 C LEU A 26 -8.157 5.944 -4.473 1.00 0.00 C ATOM 359 O LEU A 26 -7.276 6.795 -4.355 1.00 0.00 O ATOM 360 CB LEU A 26 -10.541 6.569 -4.903 1.00 0.00 C ATOM 361 CG LEU A 26 -10.704 8.085 -4.786 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.840 8.630 -3.660 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.354 8.762 -6.104 1.00 0.00 C ATOM 0 H LEU A 26 -10.435 4.602 -6.422 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.904 6.812 -6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.375 6.178 -5.485 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.618 6.137 -3.905 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.747 8.302 -4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.969 9.710 -3.592 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -10.137 8.169 -2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.793 8.402 -3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.476 9.840 -6.003 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.320 8.536 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.015 8.395 -6.889 1.00 0.00 H new ATOM 375 N ASP A 27 -8.230 4.866 -3.700 1.00 0.00 N ATOM 376 CA ASP A 27 -7.256 4.614 -2.644 1.00 0.00 C ATOM 377 C ASP A 27 -5.861 4.416 -3.228 1.00 0.00 C ATOM 378 O ASP A 27 -4.896 5.041 -2.785 1.00 0.00 O ATOM 379 CB ASP A 27 -7.661 3.385 -1.830 1.00 0.00 C ATOM 380 CG ASP A 27 -8.646 3.719 -0.727 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.297 4.780 -0.816 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.765 2.920 0.225 1.00 0.00 O ATOM 0 H ASP A 27 -8.954 4.152 -3.785 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.235 5.484 -1.987 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.102 2.642 -2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.771 2.933 -1.393 1.00 0.00 H new ATOM 387 N LEU A 28 -5.761 3.543 -4.225 1.00 0.00 N ATOM 388 CA LEU A 28 -4.483 3.261 -4.870 1.00 0.00 C ATOM 389 C LEU A 28 -3.891 4.527 -5.481 1.00 0.00 C ATOM 390 O LEU A 28 -2.735 4.869 -5.227 1.00 0.00 O ATOM 391 CB LEU A 28 -4.659 2.194 -5.951 1.00 0.00 C ATOM 392 CG LEU A 28 -3.520 2.069 -6.963 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.501 1.041 -6.496 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.064 1.698 -8.335 1.00 0.00 C ATOM 0 H LEU A 28 -6.549 3.018 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.795 2.890 -4.111 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.791 1.229 -5.462 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.580 2.405 -6.495 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.021 3.035 -7.041 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.698 0.966 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.088 1.349 -5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.986 0.071 -6.388 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.239 1.613 -9.043 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.588 0.744 -8.273 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.755 2.470 -8.674 1.00 0.00 H new ATOM 406 N ASP A 29 -4.690 5.220 -6.284 1.00 0.00 N ATOM 407 CA ASP A 29 -4.246 6.451 -6.929 1.00 0.00 C ATOM 408 C ASP A 29 -3.478 7.331 -5.948 1.00 0.00 C ATOM 409 O ASP A 29 -2.496 7.977 -6.316 1.00 0.00 O ATOM 410 CB ASP A 29 -5.444 7.218 -7.491 1.00 0.00 C ATOM 411 CG ASP A 29 -5.035 8.267 -8.506 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.742 9.409 -8.093 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.007 7.946 -9.712 1.00 0.00 O ATOM 0 H ASP A 29 -5.649 4.951 -6.504 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.579 6.183 -7.749 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.135 6.516 -7.957 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.981 7.698 -6.673 1.00 0.00 H new ATOM 418 N PHE A 30 -3.931 7.353 -4.699 1.00 0.00 N ATOM 419 CA PHE A 30 -3.287 8.155 -3.666 1.00 0.00 C ATOM 420 C PHE A 30 -2.028 7.467 -3.148 1.00 0.00 C ATOM 421 O PHE A 30 -1.098 8.122 -2.677 1.00 0.00 O ATOM 422 CB PHE A 30 -4.257 8.409 -2.510 1.00 0.00 C ATOM 423 CG PHE A 30 -4.086 9.757 -1.869 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.904 10.090 -1.228 1.00 0.00 C ATOM 425 CD2 PHE A 30 -5.109 10.691 -1.908 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.744 11.329 -0.638 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.955 11.932 -1.320 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.771 12.251 -0.683 1.00 0.00 C ATOM 0 H PHE A 30 -4.742 6.824 -4.378 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.001 9.110 -4.108 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.279 8.317 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.119 7.636 -1.754 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.098 9.372 -1.189 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -6.037 10.446 -2.403 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.817 11.576 -0.142 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.759 12.652 -1.358 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.649 13.220 -0.221 1.00 0.00 H new ATOM 438 N HIS A 31 -2.007 6.141 -3.238 1.00 0.00 N ATOM 439 CA HIS A 31 -0.862 5.362 -2.778 1.00 0.00 C ATOM 440 C HIS A 31 0.366 5.641 -3.639 1.00 0.00 C ATOM 441 O HIS A 31 1.447 5.920 -3.122 1.00 0.00 O ATOM 442 CB HIS A 31 -1.190 3.869 -2.806 1.00 0.00 C ATOM 443 CG HIS A 31 0.005 2.997 -3.042 1.00 0.00 C ATOM 444 ND1 HIS A 31 0.818 2.544 -2.025 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.522 2.494 -4.187 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.785 1.801 -2.534 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.627 1.755 -3.845 1.00 0.00 N ATOM 0 H HIS A 31 -2.769 5.584 -3.625 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.640 5.659 -1.753 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.652 3.589 -1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.926 3.682 -3.588 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.693 2.750 -1.034 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.137 2.646 -5.184 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.570 1.315 -1.974 1.00 0.00 H new ATOM 455 N GLN A 32 0.191 5.563 -4.955 1.00 0.00 N ATOM 456 CA GLN A 32 1.286 5.806 -5.886 1.00 0.00 C ATOM 457 C GLN A 32 2.076 7.047 -5.486 1.00 0.00 C ATOM 458 O GLN A 32 3.267 7.158 -5.777 1.00 0.00 O ATOM 459 CB GLN A 32 0.747 5.967 -7.309 1.00 0.00 C ATOM 460 CG GLN A 32 0.304 4.659 -7.943 1.00 0.00 C ATOM 461 CD GLN A 32 -0.461 4.867 -9.236 1.00 0.00 C ATOM 462 OE1 GLN A 32 0.016 5.537 -10.152 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.655 4.291 -9.317 1.00 0.00 N ATOM 0 H GLN A 32 -0.698 5.334 -5.399 1.00 0.00 H new ATOM 0 HA GLN A 32 1.955 4.946 -5.853 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.096 6.657 -7.293 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.518 6.420 -7.932 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.179 4.040 -8.139 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.323 4.112 -7.239 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.012 3.744 -8.533 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.215 4.395 -10.163 1.00 0.00 H new ATOM 472 N ARG A 33 1.406 7.979 -4.817 1.00 0.00 N ATOM 473 CA ARG A 33 2.045 9.214 -4.378 1.00 0.00 C ATOM 474 C ARG A 33 3.438 8.936 -3.820 1.00 0.00 C ATOM 475 O ARG A 33 4.368 9.716 -4.027 1.00 0.00 O ATOM 476 CB ARG A 33 1.189 9.907 -3.316 1.00 0.00 C ATOM 477 CG ARG A 33 -0.202 10.279 -3.804 1.00 0.00 C ATOM 478 CD ARG A 33 -0.215 11.652 -4.457 1.00 0.00 C ATOM 479 NE ARG A 33 -1.225 11.749 -5.507 1.00 0.00 N ATOM 480 CZ ARG A 33 -2.501 12.040 -5.275 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.919 12.261 -4.036 1.00 0.00 N ATOM 482 NH2 ARG A 33 -3.360 12.110 -6.283 1.00 0.00 N ATOM 0 H ARG A 33 0.420 7.903 -4.567 1.00 0.00 H new ATOM 0 HA ARG A 33 2.142 9.871 -5.243 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.098 9.251 -2.450 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.701 10.809 -2.981 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.550 9.532 -4.518 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.898 10.267 -2.965 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.406 12.412 -3.699 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.768 11.862 -4.879 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.936 11.584 -6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.261 12.208 -3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.899 12.484 -3.860 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.042 11.940 -7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.339 12.333 -6.104 1.00 0.00 H new ATOM 496 N VAL A 34 3.575 7.819 -3.112 1.00 0.00 N ATOM 497 CA VAL A 34 4.854 7.438 -2.525 1.00 0.00 C ATOM 498 C VAL A 34 5.903 7.195 -3.605 1.00 0.00 C ATOM 499 O VAL A 34 7.058 7.600 -3.465 1.00 0.00 O ATOM 500 CB VAL A 34 4.719 6.170 -1.661 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.650 6.360 -0.597 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.407 4.963 -2.533 1.00 0.00 C ATOM 0 H VAL A 34 2.816 7.162 -2.931 1.00 0.00 H new ATOM 0 HA VAL A 34 5.172 8.267 -1.893 1.00 0.00 H new ATOM 0 HB VAL A 34 5.669 5.991 -1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.569 5.454 0.003 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.921 7.198 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.692 6.565 -1.076 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.315 4.076 -1.907 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.470 5.131 -3.065 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.212 4.817 -3.253 1.00 0.00 H new ATOM 512 N HIS A 35 5.494 6.532 -4.682 1.00 0.00 N ATOM 513 CA HIS A 35 6.398 6.236 -5.787 1.00 0.00 C ATOM 514 C HIS A 35 6.740 7.504 -6.564 1.00 0.00 C ATOM 515 O HIS A 35 7.874 7.687 -7.007 1.00 0.00 O ATOM 516 CB HIS A 35 5.772 5.203 -6.724 1.00 0.00 C ATOM 517 CG HIS A 35 5.560 3.865 -6.084 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.597 3.031 -5.723 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.422 3.219 -5.740 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.106 1.929 -5.186 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.788 2.018 -5.184 1.00 0.00 N ATOM 0 H HIS A 35 4.542 6.190 -4.813 1.00 0.00 H new ATOM 0 HA HIS A 35 7.318 5.827 -5.371 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.814 5.582 -7.081 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.413 5.081 -7.598 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.588 3.234 -5.851 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.414 3.581 -5.877 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.684 1.097 -4.812 1.00 0.00 H new ATOM 529 N THR A 36 5.750 8.377 -6.727 1.00 0.00 N ATOM 530 CA THR A 36 5.945 9.626 -7.452 1.00 0.00 C ATOM 531 C THR A 36 6.822 10.590 -6.661 1.00 0.00 C ATOM 532 O THR A 36 6.397 11.141 -5.647 1.00 0.00 O ATOM 533 CB THR A 36 4.601 10.311 -7.764 1.00 0.00 C ATOM 534 OG1 THR A 36 3.906 10.602 -6.546 1.00 0.00 O ATOM 535 CG2 THR A 36 3.735 9.426 -8.648 1.00 0.00 C ATOM 0 H THR A 36 4.805 8.241 -6.367 1.00 0.00 H new ATOM 0 HA THR A 36 6.441 9.373 -8.389 1.00 0.00 H new ATOM 0 HB THR A 36 4.806 11.240 -8.296 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.415 10.250 -5.787 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.791 9.931 -8.855 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.254 9.229 -9.586 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.538 8.483 -8.137 1.00 0.00 H new ATOM 543 N GLY A 37 8.049 10.790 -7.133 1.00 0.00 N ATOM 544 CA GLY A 37 8.966 11.689 -6.457 1.00 0.00 C ATOM 545 C GLY A 37 9.306 12.907 -7.292 1.00 0.00 C ATOM 546 O GLY A 37 10.478 13.198 -7.528 1.00 0.00 O ATOM 0 H GLY A 37 8.424 10.346 -7.971 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.525 12.011 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.883 11.152 -6.213 1.00 0.00 H new ATOM 550 N GLU A 38 8.277 13.619 -7.743 1.00 0.00 N ATOM 551 CA GLU A 38 8.474 14.811 -8.560 1.00 0.00 C ATOM 552 C GLU A 38 8.070 16.068 -7.794 1.00 0.00 C ATOM 553 O GLU A 38 7.023 16.660 -8.056 1.00 0.00 O ATOM 554 CB GLU A 38 7.666 14.708 -9.855 1.00 0.00 C ATOM 555 CG GLU A 38 8.129 13.590 -10.774 1.00 0.00 C ATOM 556 CD GLU A 38 9.606 13.682 -11.105 1.00 0.00 C ATOM 557 OE1 GLU A 38 10.113 14.815 -11.241 1.00 0.00 O ATOM 558 OE2 GLU A 38 10.254 12.622 -11.230 1.00 0.00 O ATOM 0 H GLU A 38 7.300 13.391 -7.557 1.00 0.00 H new ATOM 0 HA GLU A 38 9.534 14.881 -8.806 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.616 14.552 -9.607 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.729 15.656 -10.389 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.925 12.629 -10.302 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.551 13.621 -11.697 1.00 0.00 H new ATOM 565 N LYS A 39 8.909 16.470 -6.845 1.00 0.00 N ATOM 566 CA LYS A 39 8.642 17.657 -6.040 1.00 0.00 C ATOM 567 C LYS A 39 9.915 18.470 -5.832 1.00 0.00 C ATOM 568 O LYS A 39 11.024 17.944 -5.933 1.00 0.00 O ATOM 569 CB LYS A 39 8.052 17.257 -4.686 1.00 0.00 C ATOM 570 CG LYS A 39 6.615 16.772 -4.768 1.00 0.00 C ATOM 571 CD LYS A 39 5.648 17.925 -4.978 1.00 0.00 C ATOM 572 CE LYS A 39 5.401 18.688 -3.686 1.00 0.00 C ATOM 573 NZ LYS A 39 4.048 19.309 -3.659 1.00 0.00 N ATOM 0 H LYS A 39 9.780 15.991 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 39 7.921 18.275 -6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.668 16.471 -4.249 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.100 18.112 -4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.517 16.060 -5.587 1.00 0.00 H new ATOM 0 HG3 LYS A 39 6.356 16.241 -3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 39 6.048 18.604 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 39 4.702 17.543 -5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.507 18.011 -2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 39 6.159 19.463 -3.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.918 19.820 -2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 3.955 19.974 -4.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 3.324 18.567 -3.743 1.00 0.00 H new ATOM 587 N LEU A 40 9.749 19.755 -5.539 1.00 0.00 N ATOM 588 CA LEU A 40 10.886 20.642 -5.314 1.00 0.00 C ATOM 589 C LEU A 40 11.912 19.989 -4.395 1.00 0.00 C ATOM 590 O LEU A 40 13.118 20.110 -4.609 1.00 0.00 O ATOM 591 CB LEU A 40 10.413 21.966 -4.712 1.00 0.00 C ATOM 592 CG LEU A 40 9.745 21.879 -3.339 1.00 0.00 C ATOM 593 CD1 LEU A 40 10.781 21.994 -2.233 1.00 0.00 C ATOM 594 CD2 LEU A 40 8.683 22.959 -3.193 1.00 0.00 C ATOM 0 H LEU A 40 8.838 20.206 -5.452 1.00 0.00 H new ATOM 0 HA LEU A 40 11.360 20.837 -6.276 1.00 0.00 H new ATOM 0 HB2 LEU A 40 11.271 22.634 -4.635 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.711 22.428 -5.407 1.00 0.00 H new ATOM 0 HG LEU A 40 9.260 20.907 -3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 40 10.287 21.930 -1.264 1.00 0.00 H new ATOM 0 HD12 LEU A 40 11.504 21.184 -2.326 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.296 22.951 -2.315 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.218 22.882 -2.210 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.145 23.940 -3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.924 22.829 -3.964 1.00 0.00 H new ATOM 606 N SER A 41 11.425 19.295 -3.371 1.00 0.00 N ATOM 607 CA SER A 41 12.301 18.624 -2.417 1.00 0.00 C ATOM 608 C SER A 41 13.549 18.087 -3.110 1.00 0.00 C ATOM 609 O SER A 41 13.499 17.665 -4.264 1.00 0.00 O ATOM 610 CB SER A 41 11.555 17.480 -1.726 1.00 0.00 C ATOM 611 OG SER A 41 11.080 16.537 -2.671 1.00 0.00 O ATOM 0 H SER A 41 10.429 19.183 -3.181 1.00 0.00 H new ATOM 0 HA SER A 41 12.609 19.353 -1.668 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.218 16.986 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.718 17.880 -1.155 1.00 0.00 H new ATOM 0 HG SER A 41 10.609 15.815 -2.205 1.00 0.00 H new ATOM 617 N GLY A 42 14.670 18.108 -2.395 1.00 0.00 N ATOM 618 CA GLY A 42 15.917 17.621 -2.957 1.00 0.00 C ATOM 619 C GLY A 42 16.904 17.190 -1.890 1.00 0.00 C ATOM 620 O GLY A 42 17.168 16.002 -1.702 1.00 0.00 O ATOM 0 H GLY A 42 14.737 18.453 -1.438 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.710 16.779 -3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.366 18.403 -3.569 1.00 0.00 H new ATOM 624 N PRO A 43 17.470 18.170 -1.171 1.00 0.00 N ATOM 625 CA PRO A 43 18.443 17.910 -0.106 1.00 0.00 C ATOM 626 C PRO A 43 17.807 17.250 1.112 1.00 0.00 C ATOM 627 O PRO A 43 16.586 17.115 1.191 1.00 0.00 O ATOM 628 CB PRO A 43 18.960 19.306 0.251 1.00 0.00 C ATOM 629 CG PRO A 43 17.857 20.229 -0.138 1.00 0.00 C ATOM 630 CD PRO A 43 17.202 19.608 -1.341 1.00 0.00 C ATOM 0 HA PRO A 43 19.224 17.221 -0.427 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.186 19.385 1.314 1.00 0.00 H new ATOM 0 HB3 PRO A 43 19.879 19.538 -0.288 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.143 20.349 0.677 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.243 21.221 -0.372 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.133 19.817 -1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 43 17.626 19.989 -2.270 1.00 0.00 H new ATOM 638 N SER A 44 18.642 16.839 2.061 1.00 0.00 N ATOM 639 CA SER A 44 18.161 16.190 3.275 1.00 0.00 C ATOM 640 C SER A 44 17.562 14.823 2.958 1.00 0.00 C ATOM 641 O SER A 44 16.568 14.415 3.558 1.00 0.00 O ATOM 642 CB SER A 44 17.119 17.068 3.969 1.00 0.00 C ATOM 643 OG SER A 44 16.893 16.635 5.300 1.00 0.00 O ATOM 0 H SER A 44 19.655 16.944 2.012 1.00 0.00 H new ATOM 0 HA SER A 44 19.010 16.049 3.944 1.00 0.00 H new ATOM 0 HB2 SER A 44 17.456 18.104 3.973 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.184 17.039 3.410 1.00 0.00 H new ATOM 0 HG SER A 44 16.694 15.675 5.303 1.00 0.00 H new ATOM 649 N SER A 45 18.176 14.120 2.011 1.00 0.00 N ATOM 650 CA SER A 45 17.702 12.800 1.611 1.00 0.00 C ATOM 651 C SER A 45 18.793 11.750 1.801 1.00 0.00 C ATOM 652 O SER A 45 18.568 10.710 2.417 1.00 0.00 O ATOM 653 CB SER A 45 17.246 12.820 0.151 1.00 0.00 C ATOM 654 OG SER A 45 16.701 11.568 -0.230 1.00 0.00 O ATOM 0 H SER A 45 19.002 14.442 1.507 1.00 0.00 H new ATOM 0 HA SER A 45 16.855 12.537 2.245 1.00 0.00 H new ATOM 0 HB2 SER A 45 16.501 13.603 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.090 13.064 -0.494 1.00 0.00 H new ATOM 0 HG SER A 45 16.416 11.607 -1.167 1.00 0.00 H new ATOM 660 N GLY A 46 19.977 12.033 1.266 1.00 0.00 N ATOM 661 CA GLY A 46 21.086 11.105 1.386 1.00 0.00 C ATOM 662 C GLY A 46 21.356 10.355 0.097 1.00 0.00 C ATOM 663 O GLY A 46 21.338 10.969 -0.968 1.00 0.00 O ATOM 0 H GLY A 46 20.188 12.888 0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.983 11.651 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.873 10.390 2.181 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.122 1.068 -5.149 1.00 0.00 ZN