USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 180:sc= -0.0519 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN :FLIP amide:sc= 0.827 F(o=-1.2,f=0.83) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.182 F(o=-1,f=-0.18) USER MOD Single : A 25 ASN : amide:sc= 0.312 K(o=0.31,f=-10!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.00064) USER MOD Single : A 29 HIS : no HD1:sc= -0.387 X(o=-0.39,f=-0.22) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0926 K(o=-0.093,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -146:sc= -0.922 (180deg=-2.89!) 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 -47:sc= 0.934 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.356 -19.525 4.520 1.00 0.00 N ATOM 2 CA GLY A 1 -4.795 -19.370 4.629 1.00 0.00 C ATOM 3 C GLY A 1 -5.238 -19.043 6.041 1.00 0.00 C ATOM 4 O GLY A 1 -6.108 -19.712 6.597 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.104 -19.748 3.536 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.889 -18.641 4.805 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.042 -20.298 5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.124 -18.578 3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.282 -20.289 4.302 1.00 0.00 H new ATOM 8 N SER A 2 -4.636 -18.011 6.624 1.00 0.00 N ATOM 9 CA SER A 2 -4.969 -17.599 7.982 1.00 0.00 C ATOM 10 C SER A 2 -5.786 -16.310 7.974 1.00 0.00 C ATOM 11 O SER A 2 -5.248 -15.220 8.163 1.00 0.00 O ATOM 12 CB SER A 2 -3.695 -17.403 8.805 1.00 0.00 C ATOM 13 OG SER A 2 -3.251 -18.630 9.358 1.00 0.00 O ATOM 0 H SER A 2 -3.915 -17.445 6.177 1.00 0.00 H new ATOM 0 HA SER A 2 -5.570 -18.387 8.437 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.913 -16.980 8.175 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.882 -16.686 9.605 1.00 0.00 H new ATOM 0 HG SER A 2 -2.434 -18.478 9.878 1.00 0.00 H new ATOM 19 N SER A 3 -7.090 -16.445 7.755 1.00 0.00 N ATOM 20 CA SER A 3 -7.983 -15.293 7.718 1.00 0.00 C ATOM 21 C SER A 3 -8.404 -14.887 9.127 1.00 0.00 C ATOM 22 O SER A 3 -8.153 -13.764 9.563 1.00 0.00 O ATOM 23 CB SER A 3 -9.220 -15.606 6.874 1.00 0.00 C ATOM 24 OG SER A 3 -9.839 -16.806 7.303 1.00 0.00 O ATOM 0 H SER A 3 -7.552 -17.341 7.600 1.00 0.00 H new ATOM 0 HA SER A 3 -7.444 -14.461 7.264 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.930 -14.782 6.944 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.936 -15.694 5.825 1.00 0.00 H new ATOM 0 HG SER A 3 -10.628 -16.983 6.749 1.00 0.00 H new ATOM 30 N GLY A 4 -9.046 -15.810 9.836 1.00 0.00 N ATOM 31 CA GLY A 4 -9.492 -15.530 11.188 1.00 0.00 C ATOM 32 C GLY A 4 -10.861 -14.880 11.224 1.00 0.00 C ATOM 33 O GLY A 4 -11.336 -14.362 10.213 1.00 0.00 O ATOM 0 H GLY A 4 -9.265 -16.747 9.498 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.519 -16.459 11.758 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.770 -14.876 11.677 1.00 0.00 H new ATOM 37 N SER A 5 -11.497 -14.907 12.391 1.00 0.00 N ATOM 38 CA SER A 5 -12.822 -14.320 12.553 1.00 0.00 C ATOM 39 C SER A 5 -12.772 -12.806 12.370 1.00 0.00 C ATOM 40 O SER A 5 -12.600 -12.059 13.333 1.00 0.00 O ATOM 41 CB SER A 5 -13.388 -14.660 13.933 1.00 0.00 C ATOM 42 OG SER A 5 -14.804 -14.618 13.928 1.00 0.00 O ATOM 0 H SER A 5 -11.116 -15.329 13.238 1.00 0.00 H new ATOM 0 HA SER A 5 -13.474 -14.739 11.787 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.052 -15.652 14.233 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.003 -13.956 14.671 1.00 0.00 H new ATOM 0 HG SER A 5 -15.141 -14.841 14.821 1.00 0.00 H new ATOM 48 N SER A 6 -12.923 -12.361 11.127 1.00 0.00 N ATOM 49 CA SER A 6 -12.891 -10.937 10.815 1.00 0.00 C ATOM 50 C SER A 6 -13.855 -10.608 9.679 1.00 0.00 C ATOM 51 O SER A 6 -14.178 -11.463 8.856 1.00 0.00 O ATOM 52 CB SER A 6 -11.472 -10.508 10.436 1.00 0.00 C ATOM 53 OG SER A 6 -11.273 -9.128 10.685 1.00 0.00 O ATOM 0 H SER A 6 -13.069 -12.966 10.319 1.00 0.00 H new ATOM 0 HA SER A 6 -13.203 -10.388 11.704 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.748 -11.091 11.005 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.294 -10.720 9.382 1.00 0.00 H new ATOM 0 HG SER A 6 -10.358 -8.879 10.436 1.00 0.00 H new ATOM 59 N GLY A 7 -14.311 -9.359 9.642 1.00 0.00 N ATOM 60 CA GLY A 7 -15.234 -8.938 8.604 1.00 0.00 C ATOM 61 C GLY A 7 -14.594 -7.989 7.610 1.00 0.00 C ATOM 62 O GLY A 7 -14.405 -8.336 6.444 1.00 0.00 O ATOM 0 H GLY A 7 -14.058 -8.632 10.312 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.607 -9.816 8.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.095 -8.452 9.063 1.00 0.00 H new ATOM 66 N SER A 8 -14.260 -6.788 8.071 1.00 0.00 N ATOM 67 CA SER A 8 -13.643 -5.784 7.212 1.00 0.00 C ATOM 68 C SER A 8 -12.122 -5.898 7.250 1.00 0.00 C ATOM 69 O SER A 8 -11.416 -4.901 7.392 1.00 0.00 O ATOM 70 CB SER A 8 -14.071 -4.380 7.644 1.00 0.00 C ATOM 71 OG SER A 8 -15.417 -4.124 7.283 1.00 0.00 O ATOM 0 H SER A 8 -14.406 -6.486 9.034 1.00 0.00 H new ATOM 0 HA SER A 8 -13.978 -5.960 6.190 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.955 -4.277 8.723 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.420 -3.639 7.181 1.00 0.00 H new ATOM 0 HG SER A 8 -15.667 -3.221 7.571 1.00 0.00 H new ATOM 77 N GLY A 9 -11.624 -7.124 7.120 1.00 0.00 N ATOM 78 CA GLY A 9 -10.190 -7.348 7.142 1.00 0.00 C ATOM 79 C GLY A 9 -9.434 -6.348 6.290 1.00 0.00 C ATOM 80 O GLY A 9 -8.880 -5.378 6.806 1.00 0.00 O ATOM 0 H GLY A 9 -12.188 -7.966 7.000 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.832 -7.289 8.170 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.977 -8.357 6.788 1.00 0.00 H new ATOM 84 N GLU A 10 -9.410 -6.585 4.982 1.00 0.00 N ATOM 85 CA GLU A 10 -8.713 -5.698 4.058 1.00 0.00 C ATOM 86 C GLU A 10 -9.298 -4.289 4.112 1.00 0.00 C ATOM 87 O GLU A 10 -10.374 -4.072 4.670 1.00 0.00 O ATOM 88 CB GLU A 10 -8.798 -6.243 2.631 1.00 0.00 C ATOM 89 CG GLU A 10 -8.061 -7.558 2.437 1.00 0.00 C ATOM 90 CD GLU A 10 -8.934 -8.764 2.726 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.082 -8.795 2.236 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.469 -9.676 3.441 1.00 0.00 O ATOM 0 H GLU A 10 -9.865 -7.383 4.539 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.666 -5.651 4.359 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.846 -6.381 2.366 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.390 -5.502 1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.694 -7.617 1.412 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.188 -7.581 3.090 1.00 0.00 H new ATOM 99 N LYS A 11 -8.582 -3.335 3.527 1.00 0.00 N ATOM 100 CA LYS A 11 -9.028 -1.947 3.506 1.00 0.00 C ATOM 101 C LYS A 11 -8.654 -1.275 2.189 1.00 0.00 C ATOM 102 O LYS A 11 -7.666 -1.627 1.543 1.00 0.00 O ATOM 103 CB LYS A 11 -8.415 -1.175 4.677 1.00 0.00 C ATOM 104 CG LYS A 11 -9.119 -1.417 6.000 1.00 0.00 C ATOM 105 CD LYS A 11 -10.503 -0.792 6.018 1.00 0.00 C ATOM 106 CE LYS A 11 -11.251 -1.130 7.299 1.00 0.00 C ATOM 107 NZ LYS A 11 -12.725 -0.992 7.133 1.00 0.00 N ATOM 0 H LYS A 11 -7.690 -3.498 3.061 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.114 -1.939 3.602 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.366 -1.455 4.777 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.440 -0.109 4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.201 -2.489 6.179 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.521 -1.003 6.812 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.416 0.290 5.921 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -11.074 -1.144 5.159 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.013 -2.150 7.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.913 -0.474 8.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.199 -1.231 8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.955 -0.012 6.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.052 -1.636 6.385 1.00 0.00 H new ATOM 121 N PRO A 12 -9.460 -0.284 1.779 1.00 0.00 N ATOM 122 CA PRO A 12 -9.232 0.459 0.536 1.00 0.00 C ATOM 123 C PRO A 12 -8.003 1.358 0.615 1.00 0.00 C ATOM 124 O PRO A 12 -7.235 1.463 -0.341 1.00 0.00 O ATOM 125 CB PRO A 12 -10.502 1.300 0.388 1.00 0.00 C ATOM 126 CG PRO A 12 -11.017 1.456 1.777 1.00 0.00 C ATOM 127 CD PRO A 12 -10.655 0.188 2.498 1.00 0.00 C ATOM 0 HA PRO A 12 -9.044 -0.205 -0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.286 2.268 -0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.232 0.805 -0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.570 2.323 2.264 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.096 1.611 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.444 0.371 3.552 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.463 -0.542 2.457 1.00 0.00 H new ATOM 135 N PHE A 13 -7.823 2.006 1.762 1.00 0.00 N ATOM 136 CA PHE A 13 -6.687 2.898 1.965 1.00 0.00 C ATOM 137 C PHE A 13 -5.477 2.127 2.486 1.00 0.00 C ATOM 138 O PHE A 13 -5.346 1.897 3.687 1.00 0.00 O ATOM 139 CB PHE A 13 -7.056 4.013 2.946 1.00 0.00 C ATOM 140 CG PHE A 13 -8.394 4.637 2.669 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.551 5.534 1.625 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.494 4.327 3.452 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.780 6.111 1.366 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.726 4.899 3.197 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.869 5.793 2.154 1.00 0.00 C ATOM 0 H PHE A 13 -8.449 1.930 2.564 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.428 3.341 1.003 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.055 3.610 3.959 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.289 4.786 2.910 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.703 5.786 1.006 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.388 3.631 4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.889 6.809 0.549 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.577 4.647 3.813 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.831 6.243 1.955 1.00 0.00 H new ATOM 155 N GLN A 14 -4.597 1.732 1.571 1.00 0.00 N ATOM 156 CA GLN A 14 -3.399 0.987 1.938 1.00 0.00 C ATOM 157 C GLN A 14 -2.140 1.746 1.532 1.00 0.00 C ATOM 158 O GLN A 14 -2.088 2.358 0.464 1.00 0.00 O ATOM 159 CB GLN A 14 -3.410 -0.394 1.279 1.00 0.00 C ATOM 160 CG GLN A 14 -4.666 -1.199 1.575 1.00 0.00 C ATOM 161 CD GLN A 14 -4.770 -2.451 0.727 1.00 0.00 C ATOM 162 OE1 GLN A 14 -3.641 -3.119 0.516 1.00 0.00 O flip ATOM 163 NE2 GLN A 14 -5.852 -2.815 0.267 1.00 0.00 N flip ATOM 0 H GLN A 14 -4.691 1.915 0.572 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.395 0.866 3.021 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.311 -0.274 0.200 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.540 -0.956 1.618 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.675 -1.477 2.629 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.542 -0.574 1.403 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -6.695 -2.271 0.454 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.906 -3.660 -0.301 1.00 0.00 H new ATOM 172 N CYS A 15 -1.126 1.703 2.390 1.00 0.00 N ATOM 173 CA CYS A 15 0.133 2.387 2.122 1.00 0.00 C ATOM 174 C CYS A 15 0.768 1.872 0.834 1.00 0.00 C ATOM 175 O CYS A 15 0.265 0.937 0.213 1.00 0.00 O ATOM 176 CB CYS A 15 1.100 2.197 3.293 1.00 0.00 C ATOM 177 SG CYS A 15 2.338 3.523 3.457 1.00 0.00 S ATOM 0 H CYS A 15 -1.152 1.201 3.278 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.077 3.450 2.002 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.526 2.134 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.617 1.245 3.173 1.00 0.00 H new ATOM 182 N GLU A 16 1.877 2.491 0.439 1.00 0.00 N ATOM 183 CA GLU A 16 2.581 2.095 -0.775 1.00 0.00 C ATOM 184 C GLU A 16 3.959 1.530 -0.445 1.00 0.00 C ATOM 185 O GLU A 16 4.523 0.755 -1.217 1.00 0.00 O ATOM 186 CB GLU A 16 2.720 3.289 -1.722 1.00 0.00 C ATOM 187 CG GLU A 16 2.719 2.903 -3.192 1.00 0.00 C ATOM 188 CD GLU A 16 4.084 2.453 -3.677 1.00 0.00 C ATOM 189 OE1 GLU A 16 4.878 3.319 -4.099 1.00 0.00 O ATOM 190 OE2 GLU A 16 4.357 1.235 -3.635 1.00 0.00 O ATOM 0 H GLU A 16 2.306 3.268 0.942 1.00 0.00 H new ATOM 0 HA GLU A 16 1.997 1.317 -1.266 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.902 3.986 -1.537 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.646 3.817 -1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.998 2.102 -3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.388 3.754 -3.787 1.00 0.00 H new ATOM 197 N GLU A 17 4.495 1.925 0.706 1.00 0.00 N ATOM 198 CA GLU A 17 5.807 1.459 1.136 1.00 0.00 C ATOM 199 C GLU A 17 5.679 0.257 2.068 1.00 0.00 C ATOM 200 O GLU A 17 6.603 -0.547 2.194 1.00 0.00 O ATOM 201 CB GLU A 17 6.567 2.585 1.840 1.00 0.00 C ATOM 202 CG GLU A 17 8.064 2.342 1.936 1.00 0.00 C ATOM 203 CD GLU A 17 8.693 2.035 0.591 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.154 2.498 -0.436 1.00 0.00 O ATOM 205 OE2 GLU A 17 9.724 1.331 0.565 1.00 0.00 O ATOM 0 H GLU A 17 4.041 2.566 1.356 1.00 0.00 H new ATOM 0 HA GLU A 17 6.364 1.153 0.250 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.393 3.519 1.306 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.163 2.712 2.844 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.544 3.221 2.365 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.251 1.512 2.618 1.00 0.00 H new ATOM 212 N CYS A 18 4.527 0.142 2.721 1.00 0.00 N ATOM 213 CA CYS A 18 4.276 -0.959 3.642 1.00 0.00 C ATOM 214 C CYS A 18 2.925 -1.609 3.359 1.00 0.00 C ATOM 215 O CYS A 18 2.568 -2.615 3.970 1.00 0.00 O ATOM 216 CB CYS A 18 4.322 -0.462 5.089 1.00 0.00 C ATOM 217 SG CYS A 18 2.987 0.700 5.518 1.00 0.00 S ATOM 0 H CYS A 18 3.752 0.799 2.629 1.00 0.00 H new ATOM 0 HA CYS A 18 5.056 -1.706 3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.271 -1.321 5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.282 0.023 5.265 1.00 0.00 H new ATOM 222 N GLY A 19 2.178 -1.025 2.427 1.00 0.00 N ATOM 223 CA GLY A 19 0.874 -1.560 2.078 1.00 0.00 C ATOM 224 C GLY A 19 0.101 -2.038 3.291 1.00 0.00 C ATOM 225 O GLY A 19 -0.202 -3.225 3.416 1.00 0.00 O ATOM 0 H GLY A 19 2.452 -0.191 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.296 -0.793 1.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.999 -2.389 1.381 1.00 0.00 H new ATOM 229 N LYS A 20 -0.219 -1.112 4.189 1.00 0.00 N ATOM 230 CA LYS A 20 -0.962 -1.444 5.399 1.00 0.00 C ATOM 231 C LYS A 20 -2.464 -1.304 5.172 1.00 0.00 C ATOM 232 O LYS A 20 -2.910 -1.042 4.054 1.00 0.00 O ATOM 233 CB LYS A 20 -0.524 -0.542 6.555 1.00 0.00 C ATOM 234 CG LYS A 20 0.586 -1.137 7.404 1.00 0.00 C ATOM 235 CD LYS A 20 0.536 -0.618 8.831 1.00 0.00 C ATOM 236 CE LYS A 20 -0.514 -1.349 9.654 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.291 -1.179 11.116 1.00 0.00 N ATOM 0 H LYS A 20 0.025 -0.125 4.101 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.746 -2.482 5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.189 0.414 6.152 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.385 -0.336 7.190 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.500 -2.224 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.553 -0.896 6.962 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.514 -0.738 9.297 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.316 0.449 8.823 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.504 -0.977 9.392 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.496 -2.410 9.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.027 -1.692 11.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.644 -1.557 11.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.333 -0.169 11.358 1.00 0.00 H new ATOM 251 N ARG A 21 -3.238 -1.477 6.237 1.00 0.00 N ATOM 252 CA ARG A 21 -4.689 -1.369 6.153 1.00 0.00 C ATOM 253 C ARG A 21 -5.212 -0.305 7.114 1.00 0.00 C ATOM 254 O ARG A 21 -4.869 -0.299 8.297 1.00 0.00 O ATOM 255 CB ARG A 21 -5.341 -2.718 6.465 1.00 0.00 C ATOM 256 CG ARG A 21 -5.098 -3.773 5.398 1.00 0.00 C ATOM 257 CD ARG A 21 -5.195 -5.178 5.972 1.00 0.00 C ATOM 258 NE ARG A 21 -5.175 -6.198 4.928 1.00 0.00 N ATOM 259 CZ ARG A 21 -4.066 -6.607 4.321 1.00 0.00 C ATOM 260 NH1 ARG A 21 -2.893 -6.084 4.653 1.00 0.00 N ATOM 261 NH2 ARG A 21 -4.129 -7.540 3.380 1.00 0.00 N ATOM 0 H ARG A 21 -2.885 -1.693 7.169 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.948 -1.074 5.136 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.961 -3.084 7.419 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.415 -2.574 6.584 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.827 -3.655 4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.112 -3.626 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.366 -5.347 6.660 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.114 -5.270 6.551 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.061 -6.620 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.841 -5.366 5.376 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.043 -6.400 4.186 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.029 -7.944 3.122 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.277 -7.853 2.915 1.00 0.00 H new ATOM 275 N PHE A 22 -6.044 0.593 6.598 1.00 0.00 N ATOM 276 CA PHE A 22 -6.613 1.663 7.409 1.00 0.00 C ATOM 277 C PHE A 22 -8.096 1.847 7.104 1.00 0.00 C ATOM 278 O PHE A 22 -8.557 1.550 6.002 1.00 0.00 O ATOM 279 CB PHE A 22 -5.863 2.974 7.161 1.00 0.00 C ATOM 280 CG PHE A 22 -4.386 2.876 7.411 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.873 3.038 8.688 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.509 2.623 6.368 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.514 2.948 8.921 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.148 2.532 6.596 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.650 2.696 7.873 1.00 0.00 C ATOM 0 H PHE A 22 -6.339 0.601 5.622 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.508 1.385 8.458 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.029 3.289 6.131 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.281 3.750 7.803 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.543 3.237 9.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.893 2.496 5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.128 3.075 9.922 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.475 2.333 5.775 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.587 2.627 8.052 1.00 0.00 H new ATOM 295 N THR A 23 -8.841 2.339 8.090 1.00 0.00 N ATOM 296 CA THR A 23 -10.272 2.561 7.929 1.00 0.00 C ATOM 297 C THR A 23 -10.545 3.805 7.090 1.00 0.00 C ATOM 298 O THR A 23 -11.257 3.744 6.088 1.00 0.00 O ATOM 299 CB THR A 23 -10.974 2.711 9.292 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.354 3.754 10.051 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.920 1.407 10.074 1.00 0.00 C ATOM 0 H THR A 23 -8.476 2.591 9.008 1.00 0.00 H new ATOM 0 HA THR A 23 -10.672 1.686 7.417 1.00 0.00 H new ATOM 0 HB THR A 23 -12.018 2.966 9.112 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.808 3.844 10.915 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.422 1.537 11.033 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.419 0.622 9.507 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.880 1.127 10.244 1.00 0.00 H new ATOM 309 N GLN A 24 -9.974 4.930 7.507 1.00 0.00 N ATOM 310 CA GLN A 24 -10.156 6.189 6.793 1.00 0.00 C ATOM 311 C GLN A 24 -8.861 6.621 6.112 1.00 0.00 C ATOM 312 O GLN A 24 -7.809 6.019 6.320 1.00 0.00 O ATOM 313 CB GLN A 24 -10.630 7.280 7.753 1.00 0.00 C ATOM 314 CG GLN A 24 -11.947 6.956 8.440 1.00 0.00 C ATOM 315 CD GLN A 24 -12.986 6.409 7.482 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.273 5.117 7.593 1.00 0.00 O flip ATOM 317 NE2 GLN A 24 -13.526 7.139 6.650 1.00 0.00 N flip ATOM 0 H GLN A 24 -9.382 4.996 8.335 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.915 6.036 6.026 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.864 7.442 8.512 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.737 8.215 7.203 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.770 6.228 9.232 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.335 7.857 8.916 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.276 8.127 6.599 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.224 6.756 6.012 1.00 0.00 H new ATOM 326 N ASN A 25 -8.948 7.668 5.298 1.00 0.00 N ATOM 327 CA ASN A 25 -7.783 8.180 4.586 1.00 0.00 C ATOM 328 C ASN A 25 -6.835 8.900 5.540 1.00 0.00 C ATOM 329 O ASN A 25 -5.631 8.644 5.546 1.00 0.00 O ATOM 330 CB ASN A 25 -8.219 9.131 3.470 1.00 0.00 C ATOM 331 CG ASN A 25 -9.151 10.219 3.968 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.718 10.115 5.056 1.00 0.00 O ATOM 333 ND2 ASN A 25 -9.315 11.268 3.171 1.00 0.00 N ATOM 0 H ASN A 25 -9.812 8.178 5.115 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.255 7.333 4.148 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.337 9.589 3.022 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.717 8.562 2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.931 12.031 3.452 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.824 11.311 2.278 1.00 0.00 H new ATOM 340 N SER A 26 -7.387 9.800 6.347 1.00 0.00 N ATOM 341 CA SER A 26 -6.590 10.559 7.304 1.00 0.00 C ATOM 342 C SER A 26 -5.503 9.684 7.921 1.00 0.00 C ATOM 343 O SER A 26 -4.320 10.025 7.884 1.00 0.00 O ATOM 344 CB SER A 26 -7.486 11.132 8.405 1.00 0.00 C ATOM 345 OG SER A 26 -6.872 12.243 9.035 1.00 0.00 O ATOM 0 H SER A 26 -8.383 10.022 6.357 1.00 0.00 H new ATOM 0 HA SER A 26 -6.111 11.380 6.771 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.443 11.434 7.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.696 10.360 9.146 1.00 0.00 H new ATOM 0 HG SER A 26 -7.465 12.592 9.733 1.00 0.00 H new ATOM 351 N HIS A 27 -5.913 8.554 8.488 1.00 0.00 N ATOM 352 CA HIS A 27 -4.975 7.629 9.114 1.00 0.00 C ATOM 353 C HIS A 27 -3.784 7.361 8.198 1.00 0.00 C ATOM 354 O HIS A 27 -2.644 7.271 8.655 1.00 0.00 O ATOM 355 CB HIS A 27 -5.675 6.314 9.457 1.00 0.00 C ATOM 356 CG HIS A 27 -6.516 6.388 10.694 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.274 5.623 11.815 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.601 7.144 10.983 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.174 5.904 12.740 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.991 6.824 12.260 1.00 0.00 N ATOM 0 H HIS A 27 -6.888 8.257 8.527 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.609 8.087 10.033 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.304 6.017 8.618 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.924 5.535 9.584 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.072 7.864 10.331 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.232 5.457 13.722 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.783 7.231 12.757 1.00 0.00 H new ATOM 368 N LEU A 28 -4.056 7.233 6.904 1.00 0.00 N ATOM 369 CA LEU A 28 -3.007 6.975 5.924 1.00 0.00 C ATOM 370 C LEU A 28 -2.186 8.233 5.660 1.00 0.00 C ATOM 371 O LEU A 28 -0.976 8.256 5.886 1.00 0.00 O ATOM 372 CB LEU A 28 -3.618 6.467 4.616 1.00 0.00 C ATOM 373 CG LEU A 28 -2.757 6.636 3.363 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.597 5.653 3.376 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.600 6.453 2.109 1.00 0.00 C ATOM 0 H LEU A 28 -4.994 7.304 6.509 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.345 6.210 6.330 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.849 5.408 4.733 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.564 6.984 4.455 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.349 7.647 3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.996 5.788 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.979 5.831 4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.984 4.634 3.404 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.972 6.577 1.227 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.036 5.454 2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.396 7.197 2.094 1.00 0.00 H new ATOM 387 N HIS A 29 -2.853 9.279 5.182 1.00 0.00 N ATOM 388 CA HIS A 29 -2.186 10.543 4.891 1.00 0.00 C ATOM 389 C HIS A 29 -1.153 10.872 5.964 1.00 0.00 C ATOM 390 O HIS A 29 -0.036 11.290 5.658 1.00 0.00 O ATOM 391 CB HIS A 29 -3.210 11.673 4.788 1.00 0.00 C ATOM 392 CG HIS A 29 -4.099 11.568 3.587 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.737 12.654 3.026 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.454 10.497 2.839 1.00 0.00 C ATOM 395 CE1 HIS A 29 -5.447 12.256 1.986 1.00 0.00 C ATOM 396 NE2 HIS A 29 -5.292 10.951 1.850 1.00 0.00 N ATOM 0 H HIS A 29 -3.854 9.276 4.988 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.671 10.442 3.935 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.826 11.677 5.687 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.684 12.627 4.758 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.137 9.476 2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -6.052 12.890 1.354 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -5.724 10.375 1.128 1.00 0.00 H new ATOM 404 N SER A 30 -1.534 10.682 7.223 1.00 0.00 N ATOM 405 CA SER A 30 -0.643 10.964 8.343 1.00 0.00 C ATOM 406 C SER A 30 0.337 9.815 8.559 1.00 0.00 C ATOM 407 O SER A 30 1.539 10.030 8.721 1.00 0.00 O ATOM 408 CB SER A 30 -1.452 11.206 9.618 1.00 0.00 C ATOM 409 OG SER A 30 -0.608 11.572 10.696 1.00 0.00 O ATOM 0 H SER A 30 -2.454 10.334 7.493 1.00 0.00 H new ATOM 0 HA SER A 30 -0.075 11.864 8.106 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.186 11.993 9.443 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.007 10.304 9.877 1.00 0.00 H new ATOM 0 HG SER A 30 -1.149 11.723 11.499 1.00 0.00 H new ATOM 415 N HIS A 31 -0.185 8.592 8.561 1.00 0.00 N ATOM 416 CA HIS A 31 0.642 7.407 8.757 1.00 0.00 C ATOM 417 C HIS A 31 1.885 7.461 7.873 1.00 0.00 C ATOM 418 O HIS A 31 2.983 7.115 8.310 1.00 0.00 O ATOM 419 CB HIS A 31 -0.160 6.142 8.451 1.00 0.00 C ATOM 420 CG HIS A 31 0.682 4.997 7.980 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.228 4.063 8.834 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.070 4.638 6.734 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.917 3.179 8.134 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.837 3.505 6.857 1.00 0.00 N ATOM 0 H HIS A 31 -1.177 8.396 8.429 1.00 0.00 H new ATOM 0 HA HIS A 31 0.958 7.384 9.800 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.701 5.839 9.347 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.906 6.370 7.690 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.117 4.055 9.848 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.823 5.147 5.814 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.454 2.334 8.538 1.00 0.00 H new ATOM 432 N GLN A 32 1.704 7.895 6.630 1.00 0.00 N ATOM 433 CA GLN A 32 2.811 7.992 5.686 1.00 0.00 C ATOM 434 C GLN A 32 4.022 8.656 6.333 1.00 0.00 C ATOM 435 O GLN A 32 5.165 8.336 6.007 1.00 0.00 O ATOM 436 CB GLN A 32 2.384 8.779 4.446 1.00 0.00 C ATOM 437 CG GLN A 32 1.626 7.945 3.426 1.00 0.00 C ATOM 438 CD GLN A 32 0.813 8.792 2.467 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.520 9.955 2.744 1.00 0.00 O ATOM 440 NE2 GLN A 32 0.444 8.212 1.331 1.00 0.00 N ATOM 0 H GLN A 32 0.802 8.185 6.253 1.00 0.00 H new ATOM 0 HA GLN A 32 3.091 6.982 5.388 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.758 9.616 4.755 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.270 9.201 3.971 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.334 7.340 2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.962 7.255 3.948 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.709 7.245 1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.104 8.733 0.647 1.00 0.00 H new ATOM 449 N ARG A 33 3.763 9.581 7.251 1.00 0.00 N ATOM 450 CA ARG A 33 4.832 10.291 7.943 1.00 0.00 C ATOM 451 C ARG A 33 5.944 9.332 8.355 1.00 0.00 C ATOM 452 O ARG A 33 7.123 9.687 8.337 1.00 0.00 O ATOM 453 CB ARG A 33 4.281 11.010 9.176 1.00 0.00 C ATOM 454 CG ARG A 33 3.548 12.301 8.851 1.00 0.00 C ATOM 455 CD ARG A 33 3.459 13.212 10.066 1.00 0.00 C ATOM 456 NE ARG A 33 3.254 14.608 9.690 1.00 0.00 N ATOM 457 CZ ARG A 33 3.520 15.632 10.493 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.999 15.417 11.711 1.00 0.00 N ATOM 459 NH2 ARG A 33 3.307 16.874 10.079 1.00 0.00 N ATOM 0 H ARG A 33 2.822 9.856 7.533 1.00 0.00 H new ATOM 0 HA ARG A 33 5.248 11.028 7.256 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.603 10.340 9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.104 11.231 9.856 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.063 12.820 8.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.544 12.071 8.493 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.639 12.885 10.705 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.374 13.125 10.652 1.00 0.00 H new ATOM 0 HE ARG A 33 2.886 14.808 8.760 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.164 14.463 12.033 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.202 16.205 12.326 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.939 17.043 9.143 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.512 17.660 10.697 1.00 0.00 H new ATOM 473 N VAL A 34 5.561 8.114 8.725 1.00 0.00 N ATOM 474 CA VAL A 34 6.526 7.103 9.141 1.00 0.00 C ATOM 475 C VAL A 34 7.612 6.914 8.089 1.00 0.00 C ATOM 476 O VAL A 34 8.793 6.789 8.415 1.00 0.00 O ATOM 477 CB VAL A 34 5.841 5.748 9.405 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.730 5.903 10.432 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.302 5.163 8.108 1.00 0.00 C ATOM 0 H VAL A 34 4.590 7.804 8.745 1.00 0.00 H new ATOM 0 HA VAL A 34 6.979 7.460 10.066 1.00 0.00 H new ATOM 0 HB VAL A 34 6.582 5.058 9.808 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.258 4.936 10.606 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.148 6.276 11.367 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.987 6.608 10.060 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.821 4.206 8.312 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.575 5.849 7.674 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.123 5.014 7.407 1.00 0.00 H new ATOM 489 N HIS A 35 7.206 6.894 6.823 1.00 0.00 N ATOM 490 CA HIS A 35 8.145 6.722 5.721 1.00 0.00 C ATOM 491 C HIS A 35 8.609 8.073 5.186 1.00 0.00 C ATOM 492 O HIS A 35 9.103 8.172 4.062 1.00 0.00 O ATOM 493 CB HIS A 35 7.502 5.909 4.597 1.00 0.00 C ATOM 494 CG HIS A 35 6.724 4.725 5.084 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.312 3.637 5.693 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.396 4.464 5.050 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.380 2.757 6.011 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.208 3.234 5.632 1.00 0.00 N ATOM 0 H HIS A 35 6.233 6.995 6.535 1.00 0.00 H new ATOM 0 HA HIS A 35 9.014 6.183 6.098 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.840 6.558 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.281 5.566 3.916 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.311 3.529 5.870 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.628 5.104 4.641 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.548 1.808 6.498 1.00 0.00 H new ATOM 506 N THR A 36 8.447 9.113 5.998 1.00 0.00 N ATOM 507 CA THR A 36 8.847 10.459 5.606 1.00 0.00 C ATOM 508 C THR A 36 10.337 10.520 5.293 1.00 0.00 C ATOM 509 O THR A 36 10.788 11.377 4.534 1.00 0.00 O ATOM 510 CB THR A 36 8.523 11.485 6.708 1.00 0.00 C ATOM 511 OG1 THR A 36 8.801 12.810 6.242 1.00 0.00 O ATOM 512 CG2 THR A 36 9.334 11.204 7.964 1.00 0.00 C ATOM 0 H THR A 36 8.041 9.049 6.932 1.00 0.00 H new ATOM 0 HA THR A 36 8.280 10.709 4.710 1.00 0.00 H new ATOM 0 HB THR A 36 7.464 11.401 6.951 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.591 13.456 6.948 1.00 0.00 H new ATOM 0 HG21 THR A 36 9.088 11.941 8.728 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.098 10.206 8.334 1.00 0.00 H new ATOM 0 HG23 THR A 36 10.397 11.263 7.731 1.00 0.00 H new ATOM 520 N GLY A 37 11.100 9.604 5.882 1.00 0.00 N ATOM 521 CA GLY A 37 12.532 9.571 5.653 1.00 0.00 C ATOM 522 C GLY A 37 13.327 9.858 6.911 1.00 0.00 C ATOM 523 O GLY A 37 13.922 10.927 7.046 1.00 0.00 O ATOM 0 H GLY A 37 10.751 8.884 6.514 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.812 8.592 5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.791 10.303 4.888 1.00 0.00 H new ATOM 527 N GLU A 38 13.337 8.902 7.835 1.00 0.00 N ATOM 528 CA GLU A 38 14.063 9.060 9.089 1.00 0.00 C ATOM 529 C GLU A 38 15.205 8.052 9.188 1.00 0.00 C ATOM 530 O GLU A 38 15.113 6.940 8.668 1.00 0.00 O ATOM 531 CB GLU A 38 13.115 8.892 10.278 1.00 0.00 C ATOM 532 CG GLU A 38 13.670 9.440 11.582 1.00 0.00 C ATOM 533 CD GLU A 38 14.539 8.435 12.315 1.00 0.00 C ATOM 534 OE1 GLU A 38 14.119 7.265 12.434 1.00 0.00 O ATOM 535 OE2 GLU A 38 15.637 8.819 12.769 1.00 0.00 O ATOM 0 H GLU A 38 12.851 8.011 7.738 1.00 0.00 H new ATOM 0 HA GLU A 38 14.486 10.065 9.110 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.173 9.394 10.055 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.890 7.833 10.405 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.254 10.337 11.376 1.00 0.00 H new ATOM 0 HG3 GLU A 38 12.844 9.739 12.227 1.00 0.00 H new ATOM 542 N LYS A 39 16.281 8.450 9.857 1.00 0.00 N ATOM 543 CA LYS A 39 17.442 7.583 10.025 1.00 0.00 C ATOM 544 C LYS A 39 18.424 8.178 11.029 1.00 0.00 C ATOM 545 O LYS A 39 18.604 9.393 11.112 1.00 0.00 O ATOM 546 CB LYS A 39 18.139 7.364 8.681 1.00 0.00 C ATOM 547 CG LYS A 39 18.896 8.582 8.182 1.00 0.00 C ATOM 548 CD LYS A 39 20.023 8.192 7.240 1.00 0.00 C ATOM 549 CE LYS A 39 19.504 7.906 5.839 1.00 0.00 C ATOM 550 NZ LYS A 39 18.649 6.687 5.803 1.00 0.00 N ATOM 0 H LYS A 39 16.374 9.368 10.292 1.00 0.00 H new ATOM 0 HA LYS A 39 17.096 6.623 10.408 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.833 6.528 8.773 1.00 0.00 H new ATOM 0 HB3 LYS A 39 17.394 7.080 7.937 1.00 0.00 H new ATOM 0 HG2 LYS A 39 18.208 9.254 7.669 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.304 9.131 9.031 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.759 8.995 7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.534 7.310 7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.931 8.762 5.482 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.346 7.779 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.781 6.197 4.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.918 6.051 6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.651 6.960 5.908 1.00 0.00 H new ATOM 564 N PRO A 40 19.077 7.304 11.809 1.00 0.00 N ATOM 565 CA PRO A 40 20.054 7.721 12.819 1.00 0.00 C ATOM 566 C PRO A 40 21.333 8.270 12.197 1.00 0.00 C ATOM 567 O PRO A 40 21.925 7.645 11.317 1.00 0.00 O ATOM 568 CB PRO A 40 20.345 6.428 13.586 1.00 0.00 C ATOM 569 CG PRO A 40 20.044 5.337 12.617 1.00 0.00 C ATOM 570 CD PRO A 40 18.912 5.842 11.764 1.00 0.00 C ATOM 0 HA PRO A 40 19.673 8.528 13.445 1.00 0.00 H new ATOM 0 HB2 PRO A 40 21.383 6.389 13.916 1.00 0.00 H new ATOM 0 HB3 PRO A 40 19.723 6.348 14.478 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.918 5.104 12.008 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.763 4.421 13.136 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.976 5.462 10.745 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.943 5.535 12.158 1.00 0.00 H new ATOM 578 N SER A 41 21.755 9.443 12.659 1.00 0.00 N ATOM 579 CA SER A 41 22.962 10.078 12.145 1.00 0.00 C ATOM 580 C SER A 41 24.210 9.348 12.632 1.00 0.00 C ATOM 581 O SER A 41 25.332 9.710 12.282 1.00 0.00 O ATOM 582 CB SER A 41 23.015 11.545 12.576 1.00 0.00 C ATOM 583 OG SER A 41 23.193 11.659 13.978 1.00 0.00 O ATOM 0 H SER A 41 21.278 9.973 13.389 1.00 0.00 H new ATOM 0 HA SER A 41 22.934 10.027 11.057 1.00 0.00 H new ATOM 0 HB2 SER A 41 23.832 12.049 12.060 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.094 12.047 12.281 1.00 0.00 H new ATOM 0 HG SER A 41 23.225 12.606 14.228 1.00 0.00 H new ATOM 589 N GLY A 42 24.004 8.315 13.444 1.00 0.00 N ATOM 590 CA GLY A 42 25.120 7.549 13.967 1.00 0.00 C ATOM 591 C GLY A 42 26.195 8.430 14.574 1.00 0.00 C ATOM 592 O GLY A 42 26.021 9.639 14.730 1.00 0.00 O ATOM 0 H GLY A 42 23.085 7.995 13.749 1.00 0.00 H new ATOM 0 HA2 GLY A 42 24.756 6.852 14.722 1.00 0.00 H new ATOM 0 HA3 GLY A 42 25.554 6.952 13.165 1.00 0.00 H new ATOM 596 N PRO A 43 27.335 7.820 14.929 1.00 0.00 N ATOM 597 CA PRO A 43 28.464 8.538 15.528 1.00 0.00 C ATOM 598 C PRO A 43 29.154 9.466 14.535 1.00 0.00 C ATOM 599 O PRO A 43 29.417 10.630 14.837 1.00 0.00 O ATOM 600 CB PRO A 43 29.411 7.415 15.958 1.00 0.00 C ATOM 601 CG PRO A 43 29.085 6.277 15.053 1.00 0.00 C ATOM 602 CD PRO A 43 27.611 6.382 14.771 1.00 0.00 C ATOM 0 HA PRO A 43 28.147 9.184 16.347 1.00 0.00 H new ATOM 0 HB2 PRO A 43 30.454 7.716 15.856 1.00 0.00 H new ATOM 0 HB3 PRO A 43 29.258 7.146 17.003 1.00 0.00 H new ATOM 0 HG2 PRO A 43 29.664 6.333 14.131 1.00 0.00 H new ATOM 0 HG3 PRO A 43 29.326 5.323 15.523 1.00 0.00 H new ATOM 0 HD2 PRO A 43 27.368 6.034 13.767 1.00 0.00 H new ATOM 0 HD3 PRO A 43 27.025 5.782 15.467 1.00 0.00 H new ATOM 610 N SER A 44 29.446 8.943 13.348 1.00 0.00 N ATOM 611 CA SER A 44 30.109 9.724 12.310 1.00 0.00 C ATOM 612 C SER A 44 29.785 9.174 10.925 1.00 0.00 C ATOM 613 O SER A 44 29.119 8.147 10.793 1.00 0.00 O ATOM 614 CB SER A 44 31.623 9.722 12.531 1.00 0.00 C ATOM 615 OG SER A 44 32.117 8.401 12.668 1.00 0.00 O ATOM 0 H SER A 44 29.234 7.982 13.081 1.00 0.00 H new ATOM 0 HA SER A 44 29.741 10.748 12.369 1.00 0.00 H new ATOM 0 HB2 SER A 44 32.117 10.213 11.692 1.00 0.00 H new ATOM 0 HB3 SER A 44 31.864 10.298 13.424 1.00 0.00 H new ATOM 0 HG SER A 44 33.087 8.427 12.806 1.00 0.00 H new ATOM 621 N SER A 45 30.261 9.865 9.894 1.00 0.00 N ATOM 622 CA SER A 45 30.019 9.449 8.518 1.00 0.00 C ATOM 623 C SER A 45 28.525 9.300 8.250 1.00 0.00 C ATOM 624 O SER A 45 28.088 8.338 7.619 1.00 0.00 O ATOM 625 CB SER A 45 30.735 8.128 8.229 1.00 0.00 C ATOM 626 OG SER A 45 30.525 7.717 6.889 1.00 0.00 O ATOM 0 H SER A 45 30.817 10.716 9.986 1.00 0.00 H new ATOM 0 HA SER A 45 30.414 10.220 7.857 1.00 0.00 H new ATOM 0 HB2 SER A 45 31.803 8.241 8.415 1.00 0.00 H new ATOM 0 HB3 SER A 45 30.373 7.358 8.910 1.00 0.00 H new ATOM 0 HG SER A 45 29.573 7.791 6.669 1.00 0.00 H new ATOM 632 N GLY A 46 27.744 10.261 8.734 1.00 0.00 N ATOM 633 CA GLY A 46 26.307 10.219 8.538 1.00 0.00 C ATOM 634 C GLY A 46 25.922 9.616 7.202 1.00 0.00 C ATOM 635 O GLY A 46 25.010 10.128 6.554 1.00 0.00 O ATOM 0 H GLY A 46 28.081 11.068 9.259 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.851 9.639 9.340 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.904 11.230 8.607 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.344 2.883 5.532 1.00 0.00 ZN