USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 284 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 HIS : no HD1:sc= -5.19! C(o=-5.1!,f=-5.9!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0401 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 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0254 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 48:sc= 1.11 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 110:sc= -0.142 USER MOD Single : A 16 GLN : amide:sc= -2.11 K(o=-2.1,f=-7.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0321 USER MOD Single : A 32 GLN : amide:sc= -0.79 K(o=-0.79,f=-2.1!) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.191 -22.389 7.365 1.00 0.00 N ATOM 2 CA GLY A 1 -14.558 -22.633 6.083 1.00 0.00 C ATOM 3 C GLY A 1 -15.006 -21.650 5.019 1.00 0.00 C ATOM 4 O GLY A 1 -15.899 -21.948 4.225 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.852 -23.087 8.058 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.953 -21.431 7.693 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.223 -22.474 7.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.476 -22.571 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.786 -23.647 5.756 1.00 0.00 H new ATOM 8 N SER A 2 -14.386 -20.474 5.003 1.00 0.00 N ATOM 9 CA SER A 2 -14.730 -19.442 4.032 1.00 0.00 C ATOM 10 C SER A 2 -13.737 -18.285 4.095 1.00 0.00 C ATOM 11 O SER A 2 -13.407 -17.794 5.174 1.00 0.00 O ATOM 12 CB SER A 2 -16.148 -18.926 4.285 1.00 0.00 C ATOM 13 OG SER A 2 -16.679 -18.307 3.126 1.00 0.00 O ATOM 0 H SER A 2 -13.643 -20.212 5.651 1.00 0.00 H new ATOM 0 HA SER A 2 -14.684 -19.884 3.037 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.791 -19.753 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.137 -18.213 5.110 1.00 0.00 H new ATOM 0 HG SER A 2 -17.586 -17.987 3.313 1.00 0.00 H new ATOM 19 N SER A 3 -13.264 -17.856 2.929 1.00 0.00 N ATOM 20 CA SER A 3 -12.306 -16.759 2.850 1.00 0.00 C ATOM 21 C SER A 3 -12.803 -15.546 3.630 1.00 0.00 C ATOM 22 O SER A 3 -14.004 -15.286 3.698 1.00 0.00 O ATOM 23 CB SER A 3 -12.059 -16.374 1.390 1.00 0.00 C ATOM 24 OG SER A 3 -13.166 -15.672 0.853 1.00 0.00 O ATOM 0 H SER A 3 -13.528 -18.251 2.027 1.00 0.00 H new ATOM 0 HA SER A 3 -11.369 -17.095 3.294 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.164 -15.756 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.873 -17.272 0.800 1.00 0.00 H new ATOM 0 HG SER A 3 -12.982 -15.436 -0.080 1.00 0.00 H new ATOM 30 N GLY A 4 -11.869 -14.805 4.219 1.00 0.00 N ATOM 31 CA GLY A 4 -12.230 -13.629 4.988 1.00 0.00 C ATOM 32 C GLY A 4 -11.671 -12.352 4.391 1.00 0.00 C ATOM 33 O GLY A 4 -10.565 -11.933 4.730 1.00 0.00 O ATOM 0 H GLY A 4 -10.868 -14.999 4.177 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.316 -13.555 5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.864 -13.740 6.009 1.00 0.00 H new ATOM 37 N SER A 5 -12.437 -11.734 3.498 1.00 0.00 N ATOM 38 CA SER A 5 -12.009 -10.500 2.847 1.00 0.00 C ATOM 39 C SER A 5 -12.393 -9.284 3.685 1.00 0.00 C ATOM 40 O SER A 5 -13.295 -9.350 4.519 1.00 0.00 O ATOM 41 CB SER A 5 -12.631 -10.391 1.454 1.00 0.00 C ATOM 42 OG SER A 5 -14.040 -10.255 1.534 1.00 0.00 O ATOM 0 H SER A 5 -13.357 -12.067 3.208 1.00 0.00 H new ATOM 0 HA SER A 5 -10.924 -10.526 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.209 -9.534 0.930 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.380 -11.277 0.870 1.00 0.00 H new ATOM 0 HG SER A 5 -14.414 -10.185 0.631 1.00 0.00 H new ATOM 48 N SER A 6 -11.699 -8.173 3.455 1.00 0.00 N ATOM 49 CA SER A 6 -11.963 -6.942 4.190 1.00 0.00 C ATOM 50 C SER A 6 -11.521 -5.723 3.386 1.00 0.00 C ATOM 51 O SER A 6 -10.647 -5.818 2.525 1.00 0.00 O ATOM 52 CB SER A 6 -11.243 -6.964 5.540 1.00 0.00 C ATOM 53 OG SER A 6 -11.380 -5.724 6.212 1.00 0.00 O ATOM 0 H SER A 6 -10.950 -8.101 2.766 1.00 0.00 H new ATOM 0 HA SER A 6 -13.038 -6.874 4.360 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.650 -7.764 6.159 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.186 -7.184 5.388 1.00 0.00 H new ATOM 0 HG SER A 6 -10.913 -5.765 7.072 1.00 0.00 H new ATOM 59 N GLY A 7 -12.133 -4.578 3.673 1.00 0.00 N ATOM 60 CA GLY A 7 -11.790 -3.357 2.967 1.00 0.00 C ATOM 61 C GLY A 7 -12.717 -3.083 1.799 1.00 0.00 C ATOM 62 O GLY A 7 -12.343 -3.278 0.643 1.00 0.00 O ATOM 0 H GLY A 7 -12.860 -4.474 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.827 -2.517 3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.764 -3.426 2.604 1.00 0.00 H new ATOM 66 N ALA A 8 -13.929 -2.630 2.102 1.00 0.00 N ATOM 67 CA ALA A 8 -14.912 -2.329 1.068 1.00 0.00 C ATOM 68 C ALA A 8 -14.339 -1.370 0.029 1.00 0.00 C ATOM 69 O ALA A 8 -13.312 -0.732 0.259 1.00 0.00 O ATOM 70 CB ALA A 8 -16.171 -1.744 1.691 1.00 0.00 C ATOM 0 H ALA A 8 -14.254 -2.463 3.054 1.00 0.00 H new ATOM 0 HA ALA A 8 -15.169 -3.260 0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -16.896 -1.524 0.908 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -16.599 -2.463 2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -15.921 -0.826 2.222 1.00 0.00 H new ATOM 76 N ALA A 9 -15.009 -1.274 -1.114 1.00 0.00 N ATOM 77 CA ALA A 9 -14.567 -0.392 -2.187 1.00 0.00 C ATOM 78 C ALA A 9 -14.238 0.998 -1.654 1.00 0.00 C ATOM 79 O ALA A 9 -15.133 1.797 -1.376 1.00 0.00 O ATOM 80 CB ALA A 9 -15.632 -0.305 -3.271 1.00 0.00 C ATOM 0 H ALA A 9 -15.860 -1.796 -1.321 1.00 0.00 H new ATOM 0 HA ALA A 9 -13.658 -0.812 -2.618 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.289 0.357 -4.066 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.817 -1.298 -3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -16.554 0.089 -2.844 1.00 0.00 H new ATOM 86 N LYS A 10 -12.947 1.282 -1.513 1.00 0.00 N ATOM 87 CA LYS A 10 -12.498 2.576 -1.014 1.00 0.00 C ATOM 88 C LYS A 10 -10.996 2.747 -1.219 1.00 0.00 C ATOM 89 O LYS A 10 -10.244 1.771 -1.224 1.00 0.00 O ATOM 90 CB LYS A 10 -12.840 2.721 0.470 1.00 0.00 C ATOM 91 CG LYS A 10 -12.546 4.101 1.031 1.00 0.00 C ATOM 92 CD LYS A 10 -13.657 5.084 0.705 1.00 0.00 C ATOM 93 CE LYS A 10 -13.501 6.380 1.486 1.00 0.00 C ATOM 94 NZ LYS A 10 -14.136 7.530 0.785 1.00 0.00 N ATOM 0 H LYS A 10 -12.193 0.632 -1.738 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.015 3.353 -1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -13.897 2.497 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.277 1.980 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.422 4.036 2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.604 4.467 0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -13.652 5.299 -0.364 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.622 4.633 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.948 6.265 2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.442 6.587 1.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.008 8.394 1.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.692 7.656 -0.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.152 7.344 0.663 1.00 0.00 H new ATOM 108 N THR A 11 -10.564 3.993 -1.386 1.00 0.00 N ATOM 109 CA THR A 11 -9.152 4.291 -1.591 1.00 0.00 C ATOM 110 C THR A 11 -8.384 4.246 -0.275 1.00 0.00 C ATOM 111 O THR A 11 -8.246 5.259 0.411 1.00 0.00 O ATOM 112 CB THR A 11 -8.958 5.675 -2.238 1.00 0.00 C ATOM 113 OG1 THR A 11 -9.480 6.695 -1.379 1.00 0.00 O ATOM 114 CG2 THR A 11 -9.650 5.742 -3.591 1.00 0.00 C ATOM 0 H THR A 11 -11.172 4.812 -1.383 1.00 0.00 H new ATOM 0 HA THR A 11 -8.762 3.526 -2.263 1.00 0.00 H new ATOM 0 HB THR A 11 -7.890 5.836 -2.385 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.158 6.550 -0.465 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.499 6.729 -4.028 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.230 4.984 -4.252 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.717 5.561 -3.463 1.00 0.00 H new ATOM 122 N THR A 12 -7.884 3.064 0.073 1.00 0.00 N ATOM 123 CA THR A 12 -7.130 2.887 1.307 1.00 0.00 C ATOM 124 C THR A 12 -5.766 2.262 1.034 1.00 0.00 C ATOM 125 O THR A 12 -5.562 1.622 0.003 1.00 0.00 O ATOM 126 CB THR A 12 -7.895 2.003 2.311 1.00 0.00 C ATOM 127 OG1 THR A 12 -9.304 2.223 2.182 1.00 0.00 O ATOM 128 CG2 THR A 12 -7.458 2.302 3.737 1.00 0.00 C ATOM 0 H THR A 12 -7.988 2.215 -0.483 1.00 0.00 H new ATOM 0 HA THR A 12 -6.992 3.879 1.738 1.00 0.00 H new ATOM 0 HB THR A 12 -7.669 0.960 2.090 1.00 0.00 H new ATOM 0 HG1 THR A 12 -9.783 1.657 2.822 1.00 0.00 H new ATOM 0 HG21 THR A 12 -8.011 1.666 4.428 1.00 0.00 H new ATOM 0 HG22 THR A 12 -6.391 2.106 3.839 1.00 0.00 H new ATOM 0 HG23 THR A 12 -7.658 3.348 3.967 1.00 0.00 H new ATOM 136 N SER A 13 -4.836 2.452 1.965 1.00 0.00 N ATOM 137 CA SER A 13 -3.490 1.909 1.822 1.00 0.00 C ATOM 138 C SER A 13 -3.471 0.416 2.136 1.00 0.00 C ATOM 139 O SER A 13 -2.829 -0.019 3.091 1.00 0.00 O ATOM 140 CB SER A 13 -2.519 2.649 2.744 1.00 0.00 C ATOM 141 OG SER A 13 -2.768 4.044 2.733 1.00 0.00 O ATOM 0 H SER A 13 -4.990 2.977 2.826 1.00 0.00 H new ATOM 0 HA SER A 13 -3.175 2.049 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.615 2.267 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.494 2.457 2.427 1.00 0.00 H new ATOM 0 HG SER A 13 -3.146 4.316 3.595 1.00 0.00 H new ATOM 147 N GLU A 14 -4.179 -0.363 1.324 1.00 0.00 N ATOM 148 CA GLU A 14 -4.243 -1.807 1.516 1.00 0.00 C ATOM 149 C GLU A 14 -3.081 -2.501 0.812 1.00 0.00 C ATOM 150 O GLU A 14 -2.668 -2.097 -0.275 1.00 0.00 O ATOM 151 CB GLU A 14 -5.572 -2.354 0.991 1.00 0.00 C ATOM 152 CG GLU A 14 -5.560 -3.855 0.751 1.00 0.00 C ATOM 153 CD GLU A 14 -6.851 -4.357 0.134 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.930 -4.035 0.673 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.782 -5.072 -0.888 1.00 0.00 O ATOM 0 H GLU A 14 -4.716 -0.019 0.528 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.171 -2.010 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.361 -2.115 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.821 -1.847 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.726 -4.108 0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.390 -4.369 1.697 1.00 0.00 H new ATOM 162 N CYS A 15 -2.558 -3.549 1.441 1.00 0.00 N ATOM 163 CA CYS A 15 -1.442 -4.300 0.878 1.00 0.00 C ATOM 164 C CYS A 15 -1.935 -5.318 -0.147 1.00 0.00 C ATOM 165 O CYS A 15 -2.575 -6.308 0.205 1.00 0.00 O ATOM 166 CB CYS A 15 -0.668 -5.013 1.988 1.00 0.00 C ATOM 167 SG CYS A 15 1.005 -5.546 1.503 1.00 0.00 S ATOM 0 H CYS A 15 -2.889 -3.897 2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.778 -3.596 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.591 -4.347 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.237 -5.885 2.310 1.00 0.00 H new ATOM 172 N GLN A 16 -1.631 -5.065 -1.417 1.00 0.00 N ATOM 173 CA GLN A 16 -2.043 -5.959 -2.492 1.00 0.00 C ATOM 174 C GLN A 16 -1.277 -7.276 -2.429 1.00 0.00 C ATOM 175 O GLN A 16 -1.696 -8.277 -3.011 1.00 0.00 O ATOM 176 CB GLN A 16 -1.823 -5.292 -3.851 1.00 0.00 C ATOM 177 CG GLN A 16 -0.368 -4.954 -4.134 1.00 0.00 C ATOM 178 CD GLN A 16 0.379 -6.095 -4.796 1.00 0.00 C ATOM 179 OE1 GLN A 16 1.084 -6.857 -4.134 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.227 -6.219 -6.109 1.00 0.00 N ATOM 0 H GLN A 16 -1.102 -4.249 -1.725 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.105 -6.171 -2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.193 -5.953 -4.635 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.416 -4.378 -3.898 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.322 -4.074 -4.776 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.129 -4.694 -3.199 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.367 -5.564 -6.618 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.705 -6.969 -6.609 1.00 0.00 H new ATOM 189 N GLU A 17 -0.153 -7.268 -1.720 1.00 0.00 N ATOM 190 CA GLU A 17 0.672 -8.463 -1.583 1.00 0.00 C ATOM 191 C GLU A 17 -0.064 -9.544 -0.796 1.00 0.00 C ATOM 192 O GLU A 17 -0.081 -10.711 -1.189 1.00 0.00 O ATOM 193 CB GLU A 17 1.992 -8.121 -0.889 1.00 0.00 C ATOM 194 CG GLU A 17 2.985 -7.406 -1.790 1.00 0.00 C ATOM 195 CD GLU A 17 4.132 -6.784 -1.016 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.992 -5.623 -0.578 1.00 0.00 O ATOM 197 OE2 GLU A 17 5.168 -7.460 -0.847 1.00 0.00 O ATOM 0 H GLU A 17 0.207 -6.448 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 17 0.883 -8.845 -2.582 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.785 -7.495 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.447 -9.040 -0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.384 -8.113 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.466 -6.629 -2.351 1.00 0.00 H new ATOM 204 N CYS A 18 -0.670 -9.148 0.318 1.00 0.00 N ATOM 205 CA CYS A 18 -1.406 -10.081 1.162 1.00 0.00 C ATOM 206 C CYS A 18 -2.876 -9.683 1.259 1.00 0.00 C ATOM 207 O CYS A 18 -3.764 -10.533 1.223 1.00 0.00 O ATOM 208 CB CYS A 18 -0.787 -10.135 2.560 1.00 0.00 C ATOM 209 SG CYS A 18 -0.627 -8.508 3.365 1.00 0.00 S ATOM 0 H CYS A 18 -0.666 -8.186 0.657 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.345 -11.070 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.396 -10.782 3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.200 -10.593 2.492 1.00 0.00 H new ATOM 214 N GLY A 19 -3.125 -8.383 1.383 1.00 0.00 N ATOM 215 CA GLY A 19 -4.487 -7.894 1.483 1.00 0.00 C ATOM 216 C GLY A 19 -4.797 -7.317 2.850 1.00 0.00 C ATOM 217 O GLY A 19 -5.871 -7.556 3.405 1.00 0.00 O ATOM 0 H GLY A 19 -2.407 -7.659 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.652 -7.130 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.179 -8.709 1.271 1.00 0.00 H new ATOM 221 N LYS A 20 -3.855 -6.557 3.398 1.00 0.00 N ATOM 222 CA LYS A 20 -4.031 -5.945 4.709 1.00 0.00 C ATOM 223 C LYS A 20 -4.306 -4.450 4.579 1.00 0.00 C ATOM 224 O LYS A 20 -3.474 -3.699 4.068 1.00 0.00 O ATOM 225 CB LYS A 20 -2.788 -6.173 5.572 1.00 0.00 C ATOM 226 CG LYS A 20 -3.074 -6.162 7.064 1.00 0.00 C ATOM 227 CD LYS A 20 -2.063 -6.999 7.831 1.00 0.00 C ATOM 228 CE LYS A 20 -2.081 -6.671 9.316 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.176 -7.386 10.029 1.00 0.00 N ATOM 0 H LYS A 20 -2.961 -6.350 2.953 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.890 -6.414 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.340 -7.130 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.052 -5.401 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.053 -5.136 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.078 -6.545 7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.282 -8.057 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.065 -6.823 7.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.122 -6.941 9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.202 -5.596 9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.154 -7.136 11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.093 -7.110 9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.046 -8.413 9.924 1.00 0.00 H new ATOM 243 N ILE A 21 -5.475 -4.025 5.045 1.00 0.00 N ATOM 244 CA ILE A 21 -5.857 -2.620 4.983 1.00 0.00 C ATOM 245 C ILE A 21 -5.196 -1.820 6.101 1.00 0.00 C ATOM 246 O ILE A 21 -5.141 -2.265 7.248 1.00 0.00 O ATOM 247 CB ILE A 21 -7.384 -2.446 5.077 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.076 -3.200 3.939 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.753 -0.970 5.043 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.308 -4.664 4.237 1.00 0.00 C ATOM 0 H ILE A 21 -6.174 -4.634 5.470 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.516 -2.243 4.019 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.724 -2.863 6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.034 -2.724 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.472 -3.113 3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.836 -0.864 5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.285 -0.459 5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.403 -0.529 4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.802 -5.135 3.387 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.352 -5.154 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.938 -4.760 5.121 1.00 0.00 H new ATOM 262 N PHE A 22 -4.697 -0.637 5.760 1.00 0.00 N ATOM 263 CA PHE A 22 -4.040 0.226 6.735 1.00 0.00 C ATOM 264 C PHE A 22 -4.620 1.636 6.691 1.00 0.00 C ATOM 265 O PHE A 22 -4.767 2.225 5.620 1.00 0.00 O ATOM 266 CB PHE A 22 -2.533 0.273 6.473 1.00 0.00 C ATOM 267 CG PHE A 22 -1.855 -1.057 6.634 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.495 -1.519 7.890 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.575 -1.845 5.529 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.871 -2.742 8.041 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.952 -3.070 5.674 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.598 -3.518 6.932 1.00 0.00 C ATOM 0 H PHE A 22 -4.735 -0.254 4.816 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.216 -0.189 7.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.359 0.640 5.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.076 0.990 7.155 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.705 -0.916 8.761 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.847 -1.498 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.597 -3.091 9.026 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.742 -3.676 4.805 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.108 -4.474 7.048 1.00 0.00 H new ATOM 282 N ARG A 23 -4.949 2.171 7.862 1.00 0.00 N ATOM 283 CA ARG A 23 -5.515 3.512 7.958 1.00 0.00 C ATOM 284 C ARG A 23 -4.751 4.489 7.070 1.00 0.00 C ATOM 285 O ARG A 23 -5.270 4.960 6.057 1.00 0.00 O ATOM 286 CB ARG A 23 -5.488 3.997 9.409 1.00 0.00 C ATOM 287 CG ARG A 23 -6.520 5.072 9.711 1.00 0.00 C ATOM 288 CD ARG A 23 -7.844 4.466 10.148 1.00 0.00 C ATOM 289 NE ARG A 23 -8.828 5.489 10.490 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.966 5.232 11.125 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.262 3.991 11.485 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.811 6.217 11.401 1.00 0.00 N ATOM 0 H ARG A 23 -4.834 1.697 8.758 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.549 3.468 7.615 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.657 3.147 10.070 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.495 4.385 9.635 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.143 5.730 10.494 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.675 5.688 8.825 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.237 3.838 9.348 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.680 3.819 11.010 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.631 6.454 10.227 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.615 3.231 11.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.137 3.796 11.973 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.587 7.173 11.125 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.684 6.018 11.889 1.00 0.00 H new ATOM 306 N HIS A 24 -3.515 4.790 7.456 1.00 0.00 N ATOM 307 CA HIS A 24 -2.679 5.712 6.694 1.00 0.00 C ATOM 308 C HIS A 24 -1.547 4.966 5.994 1.00 0.00 C ATOM 309 O HIS A 24 -1.047 3.961 6.500 1.00 0.00 O ATOM 310 CB HIS A 24 -2.105 6.791 7.612 1.00 0.00 C ATOM 311 CG HIS A 24 -1.694 6.275 8.957 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.382 6.020 9.296 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.429 5.969 10.051 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.328 5.577 10.540 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.558 5.538 11.021 1.00 0.00 N ATOM 0 H HIS A 24 -3.070 4.409 8.291 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.301 6.186 5.935 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.242 7.247 7.128 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.848 7.577 7.745 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.502 6.049 10.144 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.568 5.295 11.072 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.818 5.237 11.960 1.00 0.00 H new ATOM 323 N SER A 25 -1.147 5.465 4.829 1.00 0.00 N ATOM 324 CA SER A 25 -0.077 4.844 4.058 1.00 0.00 C ATOM 325 C SER A 25 1.055 4.384 4.973 1.00 0.00 C ATOM 326 O SER A 25 1.488 3.233 4.912 1.00 0.00 O ATOM 327 CB SER A 25 0.463 5.823 3.014 1.00 0.00 C ATOM 328 OG SER A 25 0.849 7.047 3.614 1.00 0.00 O ATOM 0 H SER A 25 -1.548 6.298 4.398 1.00 0.00 H new ATOM 0 HA SER A 25 -0.488 3.972 3.550 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.318 5.380 2.503 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.299 6.010 2.257 1.00 0.00 H new ATOM 0 HG SER A 25 1.192 7.655 2.926 1.00 0.00 H new ATOM 334 N SER A 26 1.529 5.292 5.820 1.00 0.00 N ATOM 335 CA SER A 26 2.613 4.982 6.745 1.00 0.00 C ATOM 336 C SER A 26 2.504 3.545 7.247 1.00 0.00 C ATOM 337 O SER A 26 3.384 2.720 6.998 1.00 0.00 O ATOM 338 CB SER A 26 2.594 5.950 7.929 1.00 0.00 C ATOM 339 OG SER A 26 2.366 7.280 7.496 1.00 0.00 O ATOM 0 H SER A 26 1.180 6.248 5.885 1.00 0.00 H new ATOM 0 HA SER A 26 3.556 5.092 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.815 5.654 8.632 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.543 5.895 8.463 1.00 0.00 H new ATOM 0 HG SER A 26 2.357 7.879 8.271 1.00 0.00 H new ATOM 345 N LEU A 27 1.419 3.253 7.954 1.00 0.00 N ATOM 346 CA LEU A 27 1.193 1.916 8.492 1.00 0.00 C ATOM 347 C LEU A 27 1.546 0.848 7.462 1.00 0.00 C ATOM 348 O LEU A 27 2.244 -0.120 7.769 1.00 0.00 O ATOM 349 CB LEU A 27 -0.265 1.759 8.927 1.00 0.00 C ATOM 350 CG LEU A 27 -0.593 2.210 10.351 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.097 2.203 10.580 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.107 1.321 11.367 1.00 0.00 C ATOM 0 H LEU A 27 0.681 3.924 8.168 1.00 0.00 H new ATOM 0 HA LEU A 27 1.840 1.786 9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.892 2.322 8.236 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.542 0.710 8.827 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.231 3.230 10.481 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.311 2.527 11.599 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.576 2.883 9.875 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.483 1.195 10.431 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.138 1.657 12.375 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.224 0.290 11.238 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.185 1.377 11.218 1.00 0.00 H new ATOM 364 N LEU A 28 1.061 1.030 6.239 1.00 0.00 N ATOM 365 CA LEU A 28 1.327 0.083 5.162 1.00 0.00 C ATOM 366 C LEU A 28 2.814 0.047 4.823 1.00 0.00 C ATOM 367 O LEU A 28 3.359 -1.006 4.491 1.00 0.00 O ATOM 368 CB LEU A 28 0.518 0.454 3.918 1.00 0.00 C ATOM 369 CG LEU A 28 0.982 -0.173 2.603 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.753 -1.676 2.618 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.263 0.466 1.424 1.00 0.00 C ATOM 0 H LEU A 28 0.482 1.825 5.968 1.00 0.00 H new ATOM 0 HA LEU A 28 1.026 -0.908 5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.521 0.169 4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.537 1.538 3.807 1.00 0.00 H new ATOM 0 HG LEU A 28 2.051 0.010 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.089 -2.105 1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.314 -2.121 3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.309 -1.881 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.606 0.007 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.811 0.315 1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.479 1.534 1.402 1.00 0.00 H new ATOM 383 N ILE A 29 3.464 1.202 4.912 1.00 0.00 N ATOM 384 CA ILE A 29 4.888 1.302 4.618 1.00 0.00 C ATOM 385 C ILE A 29 5.710 0.464 5.592 1.00 0.00 C ATOM 386 O ILE A 29 6.708 -0.146 5.211 1.00 0.00 O ATOM 387 CB ILE A 29 5.374 2.762 4.677 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.599 3.622 3.677 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.868 2.834 4.399 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.001 5.080 3.694 1.00 0.00 C ATOM 0 H ILE A 29 3.027 2.082 5.185 1.00 0.00 H new ATOM 0 HA ILE A 29 5.029 0.922 3.606 1.00 0.00 H new ATOM 0 HB ILE A 29 5.191 3.150 5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.750 3.224 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.533 3.545 3.893 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.197 3.872 4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.406 2.250 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.073 2.431 3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.411 5.629 2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.823 5.495 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.059 5.169 3.448 1.00 0.00 H new ATOM 402 N GLU A 30 5.281 0.439 6.850 1.00 0.00 N ATOM 403 CA GLU A 30 5.978 -0.325 7.878 1.00 0.00 C ATOM 404 C GLU A 30 5.711 -1.819 7.720 1.00 0.00 C ATOM 405 O GLU A 30 6.558 -2.651 8.049 1.00 0.00 O ATOM 406 CB GLU A 30 5.543 0.137 9.271 1.00 0.00 C ATOM 407 CG GLU A 30 5.666 1.637 9.480 1.00 0.00 C ATOM 408 CD GLU A 30 5.936 2.004 10.926 1.00 0.00 C ATOM 409 OE1 GLU A 30 7.115 1.963 11.337 1.00 0.00 O ATOM 410 OE2 GLU A 30 4.971 2.332 11.646 1.00 0.00 O ATOM 0 H GLU A 30 4.456 0.938 7.181 1.00 0.00 H new ATOM 0 HA GLU A 30 7.048 -0.150 7.762 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.508 -0.161 9.437 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.146 -0.376 10.020 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.471 2.022 8.855 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.747 2.122 9.151 1.00 0.00 H new ATOM 417 N HIS A 31 4.528 -2.153 7.214 1.00 0.00 N ATOM 418 CA HIS A 31 4.149 -3.547 7.012 1.00 0.00 C ATOM 419 C HIS A 31 4.845 -4.127 5.784 1.00 0.00 C ATOM 420 O HIS A 31 5.394 -5.227 5.833 1.00 0.00 O ATOM 421 CB HIS A 31 2.633 -3.668 6.857 1.00 0.00 C ATOM 422 CG HIS A 31 2.201 -4.908 6.137 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.890 -6.084 6.785 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.027 -5.150 4.817 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.545 -6.997 5.895 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.620 -6.456 4.692 1.00 0.00 N ATOM 0 H HIS A 31 3.816 -1.478 6.936 1.00 0.00 H new ATOM 0 HA HIS A 31 4.464 -4.114 7.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.173 -3.653 7.845 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.261 -2.797 6.318 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.921 -6.227 7.794 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.180 -4.447 4.011 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.251 -8.013 6.114 1.00 0.00 H new ATOM 434 N GLN A 32 4.818 -3.379 4.686 1.00 0.00 N ATOM 435 CA GLN A 32 5.445 -3.820 3.446 1.00 0.00 C ATOM 436 C GLN A 32 6.872 -4.297 3.698 1.00 0.00 C ATOM 437 O GLN A 32 7.350 -5.227 3.049 1.00 0.00 O ATOM 438 CB GLN A 32 5.447 -2.687 2.419 1.00 0.00 C ATOM 439 CG GLN A 32 4.102 -2.478 1.741 1.00 0.00 C ATOM 440 CD GLN A 32 4.232 -1.842 0.371 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.326 -1.764 -0.189 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.113 -1.384 -0.177 1.00 0.00 N ATOM 0 H GLN A 32 4.369 -2.465 4.630 1.00 0.00 H new ATOM 0 HA GLN A 32 4.866 -4.655 3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.744 -1.761 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.199 -2.898 1.659 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.595 -3.438 1.645 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.475 -1.848 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.228 -1.470 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.138 -0.946 -1.098 1.00 0.00 H new ATOM 451 N ALA A 33 7.548 -3.653 4.644 1.00 0.00 N ATOM 452 CA ALA A 33 8.919 -4.012 4.982 1.00 0.00 C ATOM 453 C ALA A 33 9.034 -5.498 5.306 1.00 0.00 C ATOM 454 O ALA A 33 10.004 -6.154 4.923 1.00 0.00 O ATOM 455 CB ALA A 33 9.410 -3.175 6.154 1.00 0.00 C ATOM 0 H ALA A 33 7.168 -2.880 5.190 1.00 0.00 H new ATOM 0 HA ALA A 33 9.546 -3.807 4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.436 -3.454 6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.374 -2.119 5.887 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.772 -3.352 7.020 1.00 0.00 H new ATOM 461 N LEU A 34 8.039 -6.023 6.012 1.00 0.00 N ATOM 462 CA LEU A 34 8.029 -7.432 6.388 1.00 0.00 C ATOM 463 C LEU A 34 8.157 -8.325 5.158 1.00 0.00 C ATOM 464 O LEU A 34 8.849 -9.343 5.187 1.00 0.00 O ATOM 465 CB LEU A 34 6.743 -7.769 7.145 1.00 0.00 C ATOM 466 CG LEU A 34 5.551 -8.195 6.287 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.580 -9.695 6.040 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.243 -7.787 6.950 1.00 0.00 C ATOM 0 H LEU A 34 7.229 -5.494 6.336 1.00 0.00 H new ATOM 0 HA LEU A 34 8.885 -7.615 7.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.961 -8.569 7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.451 -6.897 7.730 1.00 0.00 H new ATOM 0 HG LEU A 34 5.621 -7.688 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.724 -9.980 5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.501 -9.961 5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.535 -10.222 6.993 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.406 -8.098 6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.165 -8.266 7.926 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.220 -6.704 7.074 1.00 0.00 H new ATOM 480 N HIS A 35 7.487 -7.935 4.078 1.00 0.00 N ATOM 481 CA HIS A 35 7.528 -8.699 2.836 1.00 0.00 C ATOM 482 C HIS A 35 8.940 -8.718 2.257 1.00 0.00 C ATOM 483 O HIS A 35 9.481 -9.780 1.950 1.00 0.00 O ATOM 484 CB HIS A 35 6.554 -8.108 1.817 1.00 0.00 C ATOM 485 CG HIS A 35 5.116 -8.367 2.142 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.635 -9.613 2.486 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.051 -7.532 2.177 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.337 -9.534 2.716 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.958 -8.281 2.536 1.00 0.00 N ATOM 0 H HIS A 35 6.910 -7.095 4.038 1.00 0.00 H new ATOM 0 HA HIS A 35 7.231 -9.724 3.058 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.715 -7.032 1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.776 -8.521 0.833 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.195 -10.463 2.552 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.060 -6.474 1.962 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.695 -10.354 3.002 1.00 0.00 H new ATOM 497 N ALA A 36 9.530 -7.537 2.110 1.00 0.00 N ATOM 498 CA ALA A 36 10.878 -7.418 1.569 1.00 0.00 C ATOM 499 C ALA A 36 11.904 -8.046 2.507 1.00 0.00 C ATOM 500 O ALA A 36 12.404 -7.393 3.422 1.00 0.00 O ATOM 501 CB ALA A 36 11.219 -5.957 1.314 1.00 0.00 C ATOM 0 H ALA A 36 9.095 -6.648 2.358 1.00 0.00 H new ATOM 0 HA ALA A 36 10.911 -7.958 0.623 1.00 0.00 H new ATOM 0 HB1 ALA A 36 12.229 -5.884 0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.511 -5.538 0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 36 11.162 -5.401 2.250 1.00 0.00 H new ATOM 507 N GLY A 37 12.211 -9.318 2.275 1.00 0.00 N ATOM 508 CA GLY A 37 13.175 -10.013 3.109 1.00 0.00 C ATOM 509 C GLY A 37 13.524 -11.386 2.570 1.00 0.00 C ATOM 510 O GLY A 37 13.977 -11.516 1.433 1.00 0.00 O ATOM 0 H GLY A 37 11.810 -9.880 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.083 -9.415 3.186 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.773 -10.113 4.117 1.00 0.00 H new ATOM 514 N GLU A 38 13.316 -12.412 3.389 1.00 0.00 N ATOM 515 CA GLU A 38 13.615 -13.782 2.988 1.00 0.00 C ATOM 516 C GLU A 38 12.775 -14.191 1.781 1.00 0.00 C ATOM 517 O GLU A 38 11.637 -14.638 1.926 1.00 0.00 O ATOM 518 CB GLU A 38 13.361 -14.744 4.150 1.00 0.00 C ATOM 519 CG GLU A 38 13.670 -16.194 3.818 1.00 0.00 C ATOM 520 CD GLU A 38 13.088 -17.162 4.830 1.00 0.00 C ATOM 521 OE1 GLU A 38 13.696 -17.328 5.908 1.00 0.00 O ATOM 522 OE2 GLU A 38 12.025 -17.752 4.544 1.00 0.00 O ATOM 0 H GLU A 38 12.942 -12.321 4.334 1.00 0.00 H new ATOM 0 HA GLU A 38 14.668 -13.831 2.709 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.967 -14.438 5.003 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.318 -14.664 4.455 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.276 -16.428 2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.751 -16.330 3.771 1.00 0.00 H new ATOM 529 N SER A 39 13.345 -14.035 0.590 1.00 0.00 N ATOM 530 CA SER A 39 12.648 -14.384 -0.642 1.00 0.00 C ATOM 531 C SER A 39 12.312 -15.872 -0.674 1.00 0.00 C ATOM 532 O SER A 39 11.169 -16.257 -0.918 1.00 0.00 O ATOM 533 CB SER A 39 13.502 -14.016 -1.857 1.00 0.00 C ATOM 534 OG SER A 39 12.697 -13.826 -3.008 1.00 0.00 O ATOM 0 H SER A 39 14.287 -13.669 0.453 1.00 0.00 H new ATOM 0 HA SER A 39 11.717 -13.819 -0.676 1.00 0.00 H new ATOM 0 HB2 SER A 39 14.064 -13.106 -1.648 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.231 -14.804 -2.045 1.00 0.00 H new ATOM 0 HG SER A 39 13.266 -13.590 -3.770 1.00 0.00 H new ATOM 540 N GLY A 40 13.318 -16.705 -0.425 1.00 0.00 N ATOM 541 CA GLY A 40 13.111 -18.141 -0.430 1.00 0.00 C ATOM 542 C GLY A 40 14.095 -18.866 -1.326 1.00 0.00 C ATOM 543 O GLY A 40 14.447 -18.395 -2.408 1.00 0.00 O ATOM 0 H GLY A 40 14.273 -16.411 -0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 40 13.202 -18.522 0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 40 12.095 -18.357 -0.761 1.00 0.00 H new ATOM 547 N PRO A 41 14.558 -20.041 -0.874 1.00 0.00 N ATOM 548 CA PRO A 41 15.516 -20.857 -1.627 1.00 0.00 C ATOM 549 C PRO A 41 14.897 -21.471 -2.878 1.00 0.00 C ATOM 550 O PRO A 41 13.688 -21.382 -3.091 1.00 0.00 O ATOM 551 CB PRO A 41 15.908 -21.952 -0.631 1.00 0.00 C ATOM 552 CG PRO A 41 14.748 -22.053 0.297 1.00 0.00 C ATOM 553 CD PRO A 41 14.182 -20.664 0.406 1.00 0.00 C ATOM 0 HA PRO A 41 16.359 -20.268 -1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 41 16.094 -22.899 -1.137 1.00 0.00 H new ATOM 0 HB3 PRO A 41 16.821 -21.692 -0.096 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.002 -22.749 -0.086 1.00 0.00 H new ATOM 0 HG3 PRO A 41 15.060 -22.425 1.273 1.00 0.00 H new ATOM 0 HD2 PRO A 41 13.101 -20.680 0.543 1.00 0.00 H new ATOM 0 HD3 PRO A 41 14.602 -20.124 1.254 1.00 0.00 H new ATOM 561 N SER A 42 15.734 -22.094 -3.701 1.00 0.00 N ATOM 562 CA SER A 42 15.268 -22.720 -4.934 1.00 0.00 C ATOM 563 C SER A 42 14.298 -21.805 -5.675 1.00 0.00 C ATOM 564 O SER A 42 13.217 -22.229 -6.083 1.00 0.00 O ATOM 565 CB SER A 42 14.592 -24.058 -4.627 1.00 0.00 C ATOM 566 OG SER A 42 15.545 -25.034 -4.243 1.00 0.00 O ATOM 0 H SER A 42 16.737 -22.179 -3.537 1.00 0.00 H new ATOM 0 HA SER A 42 16.133 -22.896 -5.573 1.00 0.00 H new ATOM 0 HB2 SER A 42 13.861 -23.925 -3.829 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.046 -24.403 -5.505 1.00 0.00 H new ATOM 0 HG SER A 42 15.088 -25.879 -4.051 1.00 0.00 H new ATOM 572 N SER A 43 14.694 -20.548 -5.846 1.00 0.00 N ATOM 573 CA SER A 43 13.859 -19.571 -6.534 1.00 0.00 C ATOM 574 C SER A 43 14.073 -19.640 -8.043 1.00 0.00 C ATOM 575 O SER A 43 13.122 -19.780 -8.811 1.00 0.00 O ATOM 576 CB SER A 43 14.166 -18.159 -6.029 1.00 0.00 C ATOM 577 OG SER A 43 13.349 -17.198 -6.674 1.00 0.00 O ATOM 0 H SER A 43 15.588 -20.182 -5.518 1.00 0.00 H new ATOM 0 HA SER A 43 12.817 -19.807 -6.320 1.00 0.00 H new ATOM 0 HB2 SER A 43 14.007 -18.112 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 43 15.216 -17.926 -6.206 1.00 0.00 H new ATOM 0 HG SER A 43 13.563 -16.305 -6.333 1.00 0.00 H new ATOM 583 N GLY A 44 15.332 -19.541 -8.461 1.00 0.00 N ATOM 584 CA GLY A 44 15.650 -19.595 -9.876 1.00 0.00 C ATOM 585 C GLY A 44 15.469 -18.255 -10.562 1.00 0.00 C ATOM 586 O GLY A 44 16.314 -17.377 -10.394 1.00 0.00 O ATOM 0 H GLY A 44 16.137 -19.424 -7.845 1.00 0.00 H new ATOM 0 HA2 GLY A 44 16.680 -19.928 -10.001 1.00 0.00 H new ATOM 0 HA3 GLY A 44 15.014 -20.336 -10.360 1.00 0.00 H new TER 590 GLY A 44 HETATM 591 ZN ZN A 201 1.331 -7.369 2.986 1.00 0.00 ZN