USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 301 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 34 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 39 LYS NZ :NH3+ -171:sc= 0.136 (180deg=0.112) 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= -0.0146 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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0816 (180deg=-0.63) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.663 USER MOD Single : A 14 LYS NZ :NH3+ -104:sc= 0.927 (180deg=0.00691) USER MOD Single : A 16 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.044) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0209 USER MOD Single : A 32 GLN : amide:sc= -1.28 K(o=-1.3,f=-3.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.304 19.346 18.391 1.00 0.00 N ATOM 2 CA GLY A 1 -17.764 17.991 18.152 1.00 0.00 C ATOM 3 C GLY A 1 -18.586 17.873 16.883 1.00 0.00 C ATOM 4 O GLY A 1 -19.698 17.347 16.902 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.747 19.374 19.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.711 19.657 17.595 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.123 19.980 18.480 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.904 17.325 18.087 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.362 17.658 19.001 1.00 0.00 H new ATOM 8 N SER A 2 -18.037 18.366 15.777 1.00 0.00 N ATOM 9 CA SER A 2 -18.729 18.318 14.494 1.00 0.00 C ATOM 10 C SER A 2 -17.903 17.560 13.459 1.00 0.00 C ATOM 11 O SER A 2 -16.712 17.317 13.656 1.00 0.00 O ATOM 12 CB SER A 2 -19.018 19.735 13.994 1.00 0.00 C ATOM 13 OG SER A 2 -17.817 20.430 13.707 1.00 0.00 O ATOM 0 H SER A 2 -17.116 18.803 15.744 1.00 0.00 H new ATOM 0 HA SER A 2 -19.672 17.791 14.637 1.00 0.00 H new ATOM 0 HB2 SER A 2 -19.638 19.689 13.098 1.00 0.00 H new ATOM 0 HB3 SER A 2 -19.586 20.281 14.747 1.00 0.00 H new ATOM 0 HG SER A 2 -18.029 21.332 13.388 1.00 0.00 H new ATOM 19 N SER A 3 -18.544 17.190 12.355 1.00 0.00 N ATOM 20 CA SER A 3 -17.871 16.456 11.290 1.00 0.00 C ATOM 21 C SER A 3 -18.778 16.314 10.072 1.00 0.00 C ATOM 22 O SER A 3 -19.921 15.871 10.182 1.00 0.00 O ATOM 23 CB SER A 3 -17.443 15.074 11.786 1.00 0.00 C ATOM 24 OG SER A 3 -18.556 14.202 11.889 1.00 0.00 O ATOM 0 H SER A 3 -19.529 17.387 12.175 1.00 0.00 H new ATOM 0 HA SER A 3 -16.985 17.019 10.998 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.707 14.651 11.102 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.959 15.167 12.758 1.00 0.00 H new ATOM 0 HG SER A 3 -18.256 13.325 12.206 1.00 0.00 H new ATOM 30 N GLY A 4 -18.259 16.694 8.908 1.00 0.00 N ATOM 31 CA GLY A 4 -19.035 16.602 7.684 1.00 0.00 C ATOM 32 C GLY A 4 -19.381 15.170 7.324 1.00 0.00 C ATOM 33 O GLY A 4 -18.609 14.251 7.596 1.00 0.00 O ATOM 0 H GLY A 4 -17.316 17.064 8.791 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.954 17.178 7.796 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.473 17.054 6.866 1.00 0.00 H new ATOM 37 N SER A 5 -20.545 14.981 6.712 1.00 0.00 N ATOM 38 CA SER A 5 -20.995 13.651 6.319 1.00 0.00 C ATOM 39 C SER A 5 -20.211 13.148 5.110 1.00 0.00 C ATOM 40 O SER A 5 -19.985 11.947 4.959 1.00 0.00 O ATOM 41 CB SER A 5 -22.491 13.668 5.999 1.00 0.00 C ATOM 42 OG SER A 5 -22.746 14.364 4.791 1.00 0.00 O ATOM 0 H SER A 5 -21.194 15.732 6.477 1.00 0.00 H new ATOM 0 HA SER A 5 -20.818 12.973 7.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.861 12.646 5.918 1.00 0.00 H new ATOM 0 HB3 SER A 5 -23.036 14.140 6.817 1.00 0.00 H new ATOM 0 HG SER A 5 -23.709 14.359 4.608 1.00 0.00 H new ATOM 48 N SER A 6 -19.800 14.075 4.252 1.00 0.00 N ATOM 49 CA SER A 6 -19.044 13.727 3.054 1.00 0.00 C ATOM 50 C SER A 6 -18.026 14.813 2.719 1.00 0.00 C ATOM 51 O SER A 6 -18.032 15.890 3.313 1.00 0.00 O ATOM 52 CB SER A 6 -19.992 13.519 1.871 1.00 0.00 C ATOM 53 OG SER A 6 -20.436 14.759 1.349 1.00 0.00 O ATOM 0 H SER A 6 -19.977 15.073 4.363 1.00 0.00 H new ATOM 0 HA SER A 6 -18.507 12.799 3.249 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.485 12.953 1.090 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.850 12.926 2.188 1.00 0.00 H new ATOM 0 HG SER A 6 -21.039 14.599 0.593 1.00 0.00 H new ATOM 59 N GLY A 7 -17.150 14.519 1.763 1.00 0.00 N ATOM 60 CA GLY A 7 -16.137 15.479 1.365 1.00 0.00 C ATOM 61 C GLY A 7 -15.464 15.104 0.059 1.00 0.00 C ATOM 62 O GLY A 7 -15.757 14.058 -0.522 1.00 0.00 O ATOM 0 H GLY A 7 -17.124 13.634 1.257 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.593 16.464 1.265 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.384 15.554 2.150 1.00 0.00 H new ATOM 66 N THR A 8 -14.560 15.960 -0.406 1.00 0.00 N ATOM 67 CA THR A 8 -13.846 15.715 -1.653 1.00 0.00 C ATOM 68 C THR A 8 -12.931 14.502 -1.533 1.00 0.00 C ATOM 69 O THR A 8 -12.584 14.080 -0.431 1.00 0.00 O ATOM 70 CB THR A 8 -13.006 16.938 -2.069 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.030 17.228 -1.062 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.894 18.154 -2.288 1.00 0.00 C ATOM 0 H THR A 8 -14.305 16.829 0.062 1.00 0.00 H new ATOM 0 HA THR A 8 -14.600 15.524 -2.417 1.00 0.00 H new ATOM 0 HB THR A 8 -12.501 16.703 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.499 18.005 -1.335 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.279 19.005 -2.581 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.616 17.940 -3.076 1.00 0.00 H new ATOM 0 HG23 THR A 8 -14.423 18.389 -1.365 1.00 0.00 H new ATOM 80 N GLY A 9 -12.541 13.945 -2.676 1.00 0.00 N ATOM 81 CA GLY A 9 -11.669 12.785 -2.676 1.00 0.00 C ATOM 82 C GLY A 9 -11.036 12.536 -4.031 1.00 0.00 C ATOM 83 O GLY A 9 -11.163 11.448 -4.591 1.00 0.00 O ATOM 0 H GLY A 9 -12.813 14.276 -3.601 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.885 12.924 -1.932 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.239 11.905 -2.378 1.00 0.00 H new ATOM 87 N GLU A 10 -10.355 13.548 -4.560 1.00 0.00 N ATOM 88 CA GLU A 10 -9.703 13.433 -5.859 1.00 0.00 C ATOM 89 C GLU A 10 -8.277 12.912 -5.708 1.00 0.00 C ATOM 90 O GLU A 10 -7.326 13.688 -5.619 1.00 0.00 O ATOM 91 CB GLU A 10 -9.690 14.788 -6.570 1.00 0.00 C ATOM 92 CG GLU A 10 -9.675 14.680 -8.086 1.00 0.00 C ATOM 93 CD GLU A 10 -8.286 14.423 -8.638 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.780 13.294 -8.472 1.00 0.00 O ATOM 95 OE2 GLU A 10 -7.706 15.353 -9.237 1.00 0.00 O ATOM 0 H GLU A 10 -10.241 14.456 -4.109 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.270 12.721 -6.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.567 15.358 -6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.815 15.351 -6.246 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.340 13.874 -8.396 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.068 15.601 -8.516 1.00 0.00 H new ATOM 102 N LYS A 11 -8.136 11.591 -5.680 1.00 0.00 N ATOM 103 CA LYS A 11 -6.827 10.964 -5.541 1.00 0.00 C ATOM 104 C LYS A 11 -6.327 10.443 -6.884 1.00 0.00 C ATOM 105 O LYS A 11 -7.097 9.960 -7.715 1.00 0.00 O ATOM 106 CB LYS A 11 -6.893 9.816 -4.530 1.00 0.00 C ATOM 107 CG LYS A 11 -7.320 10.255 -3.140 1.00 0.00 C ATOM 108 CD LYS A 11 -6.135 10.734 -2.318 1.00 0.00 C ATOM 109 CE LYS A 11 -6.565 11.721 -1.243 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.109 12.977 -1.830 1.00 0.00 N ATOM 0 H LYS A 11 -8.913 10.934 -5.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.128 11.719 -5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.590 9.062 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.914 9.341 -4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.056 11.055 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.807 9.425 -2.629 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.644 9.879 -1.853 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.402 11.205 -2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.321 11.260 -0.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.713 11.957 -0.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.996 13.755 -1.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.593 13.204 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.118 12.850 -2.047 1.00 0.00 H new ATOM 124 N PRO A 12 -5.008 10.541 -7.105 1.00 0.00 N ATOM 125 CA PRO A 12 -4.376 10.083 -8.345 1.00 0.00 C ATOM 126 C PRO A 12 -4.384 8.563 -8.473 1.00 0.00 C ATOM 127 O PRO A 12 -4.755 8.020 -9.514 1.00 0.00 O ATOM 128 CB PRO A 12 -2.941 10.602 -8.226 1.00 0.00 C ATOM 129 CG PRO A 12 -2.705 10.729 -6.760 1.00 0.00 C ATOM 130 CD PRO A 12 -4.031 11.106 -6.159 1.00 0.00 C ATOM 0 HA PRO A 12 -4.902 10.445 -9.228 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.231 9.912 -8.683 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.824 11.561 -8.731 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.339 9.792 -6.341 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.951 11.488 -6.550 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.152 10.689 -5.159 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.138 12.187 -6.068 1.00 0.00 H new ATOM 138 N TYR A 13 -3.973 7.883 -7.409 1.00 0.00 N ATOM 139 CA TYR A 13 -3.931 6.425 -7.404 1.00 0.00 C ATOM 140 C TYR A 13 -4.699 5.863 -6.212 1.00 0.00 C ATOM 141 O TYR A 13 -4.612 6.383 -5.099 1.00 0.00 O ATOM 142 CB TYR A 13 -2.482 5.936 -7.367 1.00 0.00 C ATOM 143 CG TYR A 13 -1.799 5.964 -8.717 1.00 0.00 C ATOM 144 CD1 TYR A 13 -1.199 7.124 -9.189 1.00 0.00 C ATOM 145 CD2 TYR A 13 -1.756 4.830 -9.519 1.00 0.00 C ATOM 146 CE1 TYR A 13 -0.576 7.155 -10.422 1.00 0.00 C ATOM 147 CE2 TYR A 13 -1.133 4.851 -10.751 1.00 0.00 C ATOM 148 CZ TYR A 13 -0.544 6.016 -11.199 1.00 0.00 C ATOM 149 OH TYR A 13 0.076 6.041 -12.427 1.00 0.00 O ATOM 0 H TYR A 13 -3.664 8.317 -6.539 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.404 6.070 -8.319 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.916 6.554 -6.670 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.461 4.917 -6.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.220 8.017 -8.582 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.218 3.917 -9.173 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.117 8.066 -10.775 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.107 3.960 -11.361 1.00 0.00 H new ATOM 0 HH TYR A 13 0.010 5.157 -12.845 1.00 0.00 H new ATOM 159 N LYS A 14 -5.452 4.794 -6.452 1.00 0.00 N ATOM 160 CA LYS A 14 -6.235 4.157 -5.400 1.00 0.00 C ATOM 161 C LYS A 14 -6.309 2.649 -5.615 1.00 0.00 C ATOM 162 O LYS A 14 -6.797 2.181 -6.644 1.00 0.00 O ATOM 163 CB LYS A 14 -7.647 4.747 -5.359 1.00 0.00 C ATOM 164 CG LYS A 14 -8.490 4.225 -4.209 1.00 0.00 C ATOM 165 CD LYS A 14 -9.504 5.259 -3.747 1.00 0.00 C ATOM 166 CE LYS A 14 -10.103 4.889 -2.399 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.211 5.277 -1.271 1.00 0.00 N ATOM 0 H LYS A 14 -5.536 4.351 -7.367 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.741 4.347 -4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.576 5.832 -5.284 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.152 4.525 -6.299 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.009 3.318 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.842 3.952 -3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.024 6.235 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.299 5.347 -4.488 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.069 5.380 -2.284 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.285 3.815 -2.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.735 4.431 -0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.498 5.954 -1.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.776 5.717 -0.517 1.00 0.00 H new ATOM 181 N CYS A 15 -5.823 1.892 -4.636 1.00 0.00 N ATOM 182 CA CYS A 15 -5.834 0.437 -4.717 1.00 0.00 C ATOM 183 C CYS A 15 -7.260 -0.102 -4.630 1.00 0.00 C ATOM 184 O CYS A 15 -7.989 0.193 -3.684 1.00 0.00 O ATOM 185 CB CYS A 15 -4.981 -0.164 -3.598 1.00 0.00 C ATOM 186 SG CYS A 15 -4.634 -1.941 -3.800 1.00 0.00 S ATOM 0 H CYS A 15 -5.417 2.263 -3.777 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.413 0.149 -5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.036 0.376 -3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.489 -0.010 -2.646 1.00 0.00 H new ATOM 191 N ASN A 16 -7.649 -0.893 -5.624 1.00 0.00 N ATOM 192 CA ASN A 16 -8.987 -1.473 -5.660 1.00 0.00 C ATOM 193 C ASN A 16 -9.030 -2.791 -4.893 1.00 0.00 C ATOM 194 O ASN A 16 -10.014 -3.526 -4.958 1.00 0.00 O ATOM 195 CB ASN A 16 -9.429 -1.697 -7.108 1.00 0.00 C ATOM 196 CG ASN A 16 -8.990 -3.046 -7.643 1.00 0.00 C ATOM 197 OD1 ASN A 16 -9.812 -3.935 -7.867 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.688 -3.205 -7.851 1.00 0.00 N ATOM 0 H ASN A 16 -7.057 -1.147 -6.415 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.672 -0.773 -5.182 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.515 -1.620 -7.170 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.017 -0.908 -7.737 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.333 -4.091 -8.210 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.043 -2.441 -7.651 1.00 0.00 H new ATOM 205 N GLU A 17 -7.955 -3.082 -4.167 1.00 0.00 N ATOM 206 CA GLU A 17 -7.870 -4.311 -3.388 1.00 0.00 C ATOM 207 C GLU A 17 -8.211 -4.052 -1.923 1.00 0.00 C ATOM 208 O GLU A 17 -9.031 -4.755 -1.331 1.00 0.00 O ATOM 209 CB GLU A 17 -6.469 -4.915 -3.497 1.00 0.00 C ATOM 210 CG GLU A 17 -6.069 -5.273 -4.919 1.00 0.00 C ATOM 211 CD GLU A 17 -6.769 -6.520 -5.425 1.00 0.00 C ATOM 212 OE1 GLU A 17 -6.805 -7.523 -4.683 1.00 0.00 O ATOM 213 OE2 GLU A 17 -7.281 -6.491 -6.564 1.00 0.00 O ATOM 0 H GLU A 17 -7.132 -2.484 -4.102 1.00 0.00 H new ATOM 0 HA GLU A 17 -8.595 -5.017 -3.793 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.745 -4.208 -3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.420 -5.811 -2.878 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.301 -4.437 -5.579 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.990 -5.423 -4.962 1.00 0.00 H new ATOM 220 N CYS A 18 -7.577 -3.038 -1.345 1.00 0.00 N ATOM 221 CA CYS A 18 -7.811 -2.685 0.050 1.00 0.00 C ATOM 222 C CYS A 18 -8.472 -1.314 0.161 1.00 0.00 C ATOM 223 O CYS A 18 -9.337 -1.096 1.009 1.00 0.00 O ATOM 224 CB CYS A 18 -6.493 -2.692 0.828 1.00 0.00 C ATOM 225 SG CYS A 18 -5.183 -1.672 0.079 1.00 0.00 S ATOM 0 H CYS A 18 -6.897 -2.446 -1.821 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.483 -3.429 0.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.680 -2.338 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.137 -3.719 0.910 1.00 0.00 H new ATOM 230 N GLY A 19 -8.058 -0.392 -0.703 1.00 0.00 N ATOM 231 CA GLY A 19 -8.620 0.946 -0.686 1.00 0.00 C ATOM 232 C GLY A 19 -7.590 2.004 -0.344 1.00 0.00 C ATOM 233 O GLY A 19 -7.935 3.094 0.111 1.00 0.00 O ATOM 0 H GLY A 19 -7.344 -0.548 -1.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.053 1.167 -1.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.432 0.986 0.040 1.00 0.00 H new ATOM 237 N LYS A 20 -6.319 1.682 -0.562 1.00 0.00 N ATOM 238 CA LYS A 20 -5.234 2.611 -0.273 1.00 0.00 C ATOM 239 C LYS A 20 -5.213 3.754 -1.283 1.00 0.00 C ATOM 240 O LYS A 20 -5.803 3.655 -2.359 1.00 0.00 O ATOM 241 CB LYS A 20 -3.890 1.879 -0.289 1.00 0.00 C ATOM 242 CG LYS A 20 -3.582 1.144 1.005 1.00 0.00 C ATOM 243 CD LYS A 20 -2.985 2.075 2.047 1.00 0.00 C ATOM 244 CE LYS A 20 -2.936 1.419 3.418 1.00 0.00 C ATOM 245 NZ LYS A 20 -2.298 2.302 4.433 1.00 0.00 N ATOM 0 H LYS A 20 -6.016 0.784 -0.938 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.402 3.029 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.884 1.165 -1.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.096 2.599 -0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.496 0.696 1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.888 0.328 0.805 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.978 2.364 1.744 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.576 2.989 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.948 1.170 3.738 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.383 0.482 3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.284 1.819 5.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.324 2.519 4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.840 3.186 4.514 1.00 0.00 H new ATOM 259 N ALA A 21 -4.530 4.838 -0.930 1.00 0.00 N ATOM 260 CA ALA A 21 -4.430 5.998 -1.807 1.00 0.00 C ATOM 261 C ALA A 21 -3.046 6.632 -1.723 1.00 0.00 C ATOM 262 O ALA A 21 -2.618 7.075 -0.656 1.00 0.00 O ATOM 263 CB ALA A 21 -5.503 7.019 -1.456 1.00 0.00 C ATOM 0 H ALA A 21 -4.038 4.937 -0.042 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.585 5.662 -2.832 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.417 7.880 -2.119 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.488 6.567 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.374 7.342 -0.423 1.00 0.00 H new ATOM 269 N PHE A 22 -2.349 6.672 -2.854 1.00 0.00 N ATOM 270 CA PHE A 22 -1.012 7.251 -2.907 1.00 0.00 C ATOM 271 C PHE A 22 -1.005 8.528 -3.743 1.00 0.00 C ATOM 272 O PHE A 22 -2.051 8.993 -4.194 1.00 0.00 O ATOM 273 CB PHE A 22 -0.019 6.242 -3.489 1.00 0.00 C ATOM 274 CG PHE A 22 -0.165 4.860 -2.918 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.299 4.107 -3.174 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.833 4.315 -2.126 1.00 0.00 C ATOM 277 CE1 PHE A 22 -1.436 2.836 -2.649 1.00 0.00 C ATOM 278 CE2 PHE A 22 0.702 3.044 -1.599 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.434 2.303 -1.862 1.00 0.00 C ATOM 0 H PHE A 22 -2.688 6.310 -3.746 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.711 7.502 -1.890 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.152 6.196 -4.570 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.996 6.596 -3.307 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.085 4.518 -3.791 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.723 4.890 -1.918 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.326 2.260 -2.854 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.487 2.631 -0.982 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.538 1.309 -1.453 1.00 0.00 H new ATOM 289 N ARG A 23 0.183 9.090 -3.944 1.00 0.00 N ATOM 290 CA ARG A 23 0.327 10.314 -4.723 1.00 0.00 C ATOM 291 C ARG A 23 1.102 10.050 -6.010 1.00 0.00 C ATOM 292 O ARG A 23 0.934 10.758 -7.003 1.00 0.00 O ATOM 293 CB ARG A 23 1.038 11.388 -3.897 1.00 0.00 C ATOM 294 CG ARG A 23 0.256 11.831 -2.672 1.00 0.00 C ATOM 295 CD ARG A 23 0.530 10.928 -1.480 1.00 0.00 C ATOM 296 NE ARG A 23 -0.529 11.009 -0.477 1.00 0.00 N ATOM 297 CZ ARG A 23 -0.737 12.075 0.288 1.00 0.00 C ATOM 298 NH1 ARG A 23 0.037 13.144 0.165 1.00 0.00 N ATOM 299 NH2 ARG A 23 -1.722 12.073 1.178 1.00 0.00 N ATOM 0 H ARG A 23 1.059 8.717 -3.578 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.670 10.668 -4.986 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.009 11.007 -3.580 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.227 12.255 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.522 12.858 -2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.810 11.824 -2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.628 9.897 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.481 11.206 -1.026 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.142 10.203 -0.357 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.794 13.149 -0.518 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -0.125 13.961 0.754 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.320 11.252 1.275 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.881 12.892 1.765 1.00 0.00 H new ATOM 313 N ALA A 24 1.951 9.029 -5.985 1.00 0.00 N ATOM 314 CA ALA A 24 2.751 8.671 -7.151 1.00 0.00 C ATOM 315 C ALA A 24 2.600 7.191 -7.487 1.00 0.00 C ATOM 316 O ALA A 24 1.814 6.480 -6.861 1.00 0.00 O ATOM 317 CB ALA A 24 4.214 9.014 -6.912 1.00 0.00 C ATOM 0 H ALA A 24 2.103 8.434 -5.170 1.00 0.00 H new ATOM 0 HA ALA A 24 2.388 9.248 -8.001 1.00 0.00 H new ATOM 0 HB1 ALA A 24 4.800 8.742 -7.790 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.312 10.084 -6.728 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.580 8.462 -6.046 1.00 0.00 H new ATOM 323 N ARG A 25 3.358 6.735 -8.478 1.00 0.00 N ATOM 324 CA ARG A 25 3.307 5.339 -8.898 1.00 0.00 C ATOM 325 C ARG A 25 4.162 4.465 -7.986 1.00 0.00 C ATOM 326 O ARG A 25 3.648 3.589 -7.290 1.00 0.00 O ATOM 327 CB ARG A 25 3.783 5.203 -10.346 1.00 0.00 C ATOM 328 CG ARG A 25 2.857 5.859 -11.356 1.00 0.00 C ATOM 329 CD ARG A 25 3.238 7.310 -11.601 1.00 0.00 C ATOM 330 NE ARG A 25 2.279 7.989 -12.468 1.00 0.00 N ATOM 331 CZ ARG A 25 2.140 7.723 -13.762 1.00 0.00 C ATOM 332 NH1 ARG A 25 2.895 6.796 -14.336 1.00 0.00 N ATOM 333 NH2 ARG A 25 1.245 8.383 -14.485 1.00 0.00 N ATOM 0 H ARG A 25 4.015 7.311 -9.005 1.00 0.00 H new ATOM 0 HA ARG A 25 2.273 5.002 -8.829 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.776 5.644 -10.436 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.881 4.145 -10.589 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.894 5.308 -12.296 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.829 5.807 -10.996 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.299 7.835 -10.648 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.229 7.353 -12.053 1.00 0.00 H new ATOM 0 HE ARG A 25 1.683 8.707 -12.057 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.584 6.286 -13.784 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.787 6.593 -15.330 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.662 9.096 -14.048 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.140 8.177 -15.478 1.00 0.00 H new ATOM 347 N SER A 26 5.468 4.710 -7.994 1.00 0.00 N ATOM 348 CA SER A 26 6.395 3.942 -7.171 1.00 0.00 C ATOM 349 C SER A 26 5.837 3.746 -5.764 1.00 0.00 C ATOM 350 O SER A 26 6.162 2.771 -5.086 1.00 0.00 O ATOM 351 CB SER A 26 7.751 4.647 -7.100 1.00 0.00 C ATOM 352 OG SER A 26 8.771 3.750 -6.694 1.00 0.00 O ATOM 0 H SER A 26 5.908 5.434 -8.561 1.00 0.00 H new ATOM 0 HA SER A 26 6.526 2.963 -7.631 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.998 5.066 -8.075 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.695 5.480 -6.400 1.00 0.00 H new ATOM 0 HG SER A 26 9.628 4.224 -6.658 1.00 0.00 H new ATOM 358 N SER A 27 4.996 4.680 -5.333 1.00 0.00 N ATOM 359 CA SER A 27 4.395 4.613 -4.006 1.00 0.00 C ATOM 360 C SER A 27 3.348 3.504 -3.939 1.00 0.00 C ATOM 361 O SER A 27 3.257 2.780 -2.947 1.00 0.00 O ATOM 362 CB SER A 27 3.757 5.955 -3.643 1.00 0.00 C ATOM 363 OG SER A 27 3.695 6.127 -2.238 1.00 0.00 O ATOM 0 H SER A 27 4.715 5.492 -5.883 1.00 0.00 H new ATOM 0 HA SER A 27 5.184 4.388 -3.288 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.333 6.767 -4.087 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.753 6.010 -4.064 1.00 0.00 H new ATOM 0 HG SER A 27 3.285 6.993 -2.032 1.00 0.00 H new ATOM 369 N LEU A 28 2.560 3.379 -5.001 1.00 0.00 N ATOM 370 CA LEU A 28 1.519 2.359 -5.064 1.00 0.00 C ATOM 371 C LEU A 28 2.120 0.982 -5.325 1.00 0.00 C ATOM 372 O LEU A 28 1.645 -0.024 -4.799 1.00 0.00 O ATOM 373 CB LEU A 28 0.508 2.703 -6.160 1.00 0.00 C ATOM 374 CG LEU A 28 -0.405 1.562 -6.612 1.00 0.00 C ATOM 375 CD1 LEU A 28 -1.601 1.434 -5.683 1.00 0.00 C ATOM 376 CD2 LEU A 28 -0.862 1.783 -8.047 1.00 0.00 C ATOM 0 H LEU A 28 2.622 3.971 -5.830 1.00 0.00 H new ATOM 0 HA LEU A 28 1.009 2.335 -4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.117 3.523 -5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.055 3.070 -7.029 1.00 0.00 H new ATOM 0 HG LEU A 28 0.161 0.631 -6.570 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.239 0.617 -6.021 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.255 1.229 -4.670 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.169 2.364 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.511 0.962 -8.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.410 2.723 -8.114 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.007 1.822 -8.704 1.00 0.00 H new ATOM 388 N ALA A 29 3.170 0.945 -6.140 1.00 0.00 N ATOM 389 CA ALA A 29 3.839 -0.308 -6.467 1.00 0.00 C ATOM 390 C ALA A 29 4.335 -1.011 -5.208 1.00 0.00 C ATOM 391 O ALA A 29 3.964 -2.154 -4.938 1.00 0.00 O ATOM 392 CB ALA A 29 4.996 -0.054 -7.423 1.00 0.00 C ATOM 0 H ALA A 29 3.575 1.768 -6.585 1.00 0.00 H new ATOM 0 HA ALA A 29 3.115 -0.961 -6.954 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.487 -0.998 -7.659 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.618 0.397 -8.340 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.713 0.621 -6.955 1.00 0.00 H new ATOM 398 N ILE A 30 5.174 -0.321 -4.443 1.00 0.00 N ATOM 399 CA ILE A 30 5.719 -0.881 -3.212 1.00 0.00 C ATOM 400 C ILE A 30 4.652 -1.643 -2.434 1.00 0.00 C ATOM 401 O ILE A 30 4.931 -2.676 -1.826 1.00 0.00 O ATOM 402 CB ILE A 30 6.311 0.218 -2.309 1.00 0.00 C ATOM 403 CG1 ILE A 30 7.419 0.972 -3.045 1.00 0.00 C ATOM 404 CG2 ILE A 30 6.842 -0.388 -1.018 1.00 0.00 C ATOM 405 CD1 ILE A 30 7.619 2.388 -2.551 1.00 0.00 C ATOM 0 H ILE A 30 5.491 0.625 -4.653 1.00 0.00 H new ATOM 0 HA ILE A 30 6.513 -1.569 -3.502 1.00 0.00 H new ATOM 0 HB ILE A 30 5.521 0.926 -2.058 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.354 0.423 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.185 0.997 -4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.257 0.400 -0.390 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.029 -0.884 -0.488 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.620 -1.115 -1.250 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.420 2.862 -3.118 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.697 2.954 -2.684 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.884 2.371 -1.494 1.00 0.00 H new ATOM 417 N HIS A 31 3.427 -1.127 -2.460 1.00 0.00 N ATOM 418 CA HIS A 31 2.316 -1.760 -1.759 1.00 0.00 C ATOM 419 C HIS A 31 1.764 -2.933 -2.563 1.00 0.00 C ATOM 420 O HIS A 31 1.488 -3.999 -2.013 1.00 0.00 O ATOM 421 CB HIS A 31 1.206 -0.742 -1.492 1.00 0.00 C ATOM 422 CG HIS A 31 -0.149 -1.360 -1.337 1.00 0.00 C ATOM 423 ND1 HIS A 31 -0.439 -2.308 -0.379 1.00 0.00 N ATOM 424 CD2 HIS A 31 -1.298 -1.159 -2.025 1.00 0.00 C ATOM 425 CE1 HIS A 31 -1.706 -2.665 -0.485 1.00 0.00 C ATOM 426 NE2 HIS A 31 -2.250 -1.982 -1.476 1.00 0.00 N ATOM 0 H HIS A 31 3.179 -0.273 -2.959 1.00 0.00 H new ATOM 0 HA HIS A 31 2.688 -2.138 -0.807 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.447 -0.183 -0.588 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.177 -0.025 -2.312 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.222 -2.676 0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.439 -0.478 -2.851 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.211 -3.392 0.134 1.00 0.00 H new ATOM 434 N GLN A 32 1.604 -2.728 -3.866 1.00 0.00 N ATOM 435 CA GLN A 32 1.084 -3.768 -4.745 1.00 0.00 C ATOM 436 C GLN A 32 1.863 -5.068 -4.571 1.00 0.00 C ATOM 437 O GLN A 32 1.398 -6.138 -4.963 1.00 0.00 O ATOM 438 CB GLN A 32 1.148 -3.312 -6.204 1.00 0.00 C ATOM 439 CG GLN A 32 0.152 -2.216 -6.544 1.00 0.00 C ATOM 440 CD GLN A 32 -1.286 -2.689 -6.464 1.00 0.00 C ATOM 441 OE1 GLN A 32 -1.559 -3.818 -6.054 1.00 0.00 O ATOM 442 NE2 GLN A 32 -2.216 -1.826 -6.856 1.00 0.00 N ATOM 0 H GLN A 32 1.827 -1.851 -4.336 1.00 0.00 H new ATOM 0 HA GLN A 32 0.044 -3.950 -4.474 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.155 -2.956 -6.421 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.967 -4.170 -6.852 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.293 -1.378 -5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.353 -1.846 -7.549 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.945 -0.901 -7.189 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.201 -2.088 -6.824 1.00 0.00 H new ATOM 451 N ALA A 33 3.049 -4.966 -3.982 1.00 0.00 N ATOM 452 CA ALA A 33 3.892 -6.133 -3.755 1.00 0.00 C ATOM 453 C ALA A 33 3.468 -6.880 -2.494 1.00 0.00 C ATOM 454 O ALA A 33 4.174 -7.770 -2.019 1.00 0.00 O ATOM 455 CB ALA A 33 5.353 -5.719 -3.658 1.00 0.00 C ATOM 0 H ALA A 33 3.448 -4.087 -3.653 1.00 0.00 H new ATOM 0 HA ALA A 33 3.772 -6.807 -4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.971 -6.601 -3.488 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.657 -5.236 -4.587 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.480 -5.023 -2.829 1.00 0.00 H new ATOM 461 N THR A 34 2.309 -6.511 -1.955 1.00 0.00 N ATOM 462 CA THR A 34 1.792 -7.144 -0.749 1.00 0.00 C ATOM 463 C THR A 34 0.546 -7.969 -1.052 1.00 0.00 C ATOM 464 O THR A 34 0.304 -9.000 -0.424 1.00 0.00 O ATOM 465 CB THR A 34 1.453 -6.101 0.332 1.00 0.00 C ATOM 466 OG1 THR A 34 1.513 -6.703 1.630 1.00 0.00 O ATOM 467 CG2 THR A 34 0.068 -5.515 0.103 1.00 0.00 C ATOM 0 H THR A 34 1.712 -5.777 -2.335 1.00 0.00 H new ATOM 0 HA THR A 34 2.577 -7.801 -0.375 1.00 0.00 H new ATOM 0 HB THR A 34 2.186 -5.296 0.271 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.298 -6.033 2.312 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.149 -4.781 0.879 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.034 -5.032 -0.873 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.675 -6.312 0.139 1.00 0.00 H new ATOM 475 N HIS A 35 -0.242 -7.508 -2.018 1.00 0.00 N ATOM 476 CA HIS A 35 -1.464 -8.205 -2.405 1.00 0.00 C ATOM 477 C HIS A 35 -1.140 -9.493 -3.155 1.00 0.00 C ATOM 478 O HIS A 35 -1.661 -10.560 -2.830 1.00 0.00 O ATOM 479 CB HIS A 35 -2.338 -7.300 -3.275 1.00 0.00 C ATOM 480 CG HIS A 35 -3.127 -6.297 -2.492 1.00 0.00 C ATOM 481 ND1 HIS A 35 -4.251 -6.625 -1.764 1.00 0.00 N ATOM 482 CD2 HIS A 35 -2.947 -4.966 -2.323 1.00 0.00 C ATOM 483 CE1 HIS A 35 -4.730 -5.540 -1.184 1.00 0.00 C ATOM 484 NE2 HIS A 35 -3.956 -4.519 -1.507 1.00 0.00 N ATOM 0 H HIS A 35 -0.057 -6.656 -2.547 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.010 -8.462 -1.497 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.704 -6.774 -3.989 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.024 -7.919 -3.853 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.650 -7.560 -1.686 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -2.156 -4.367 -2.751 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.605 -5.495 -0.553 1.00 0.00 H new ATOM 492 N SER A 36 -0.278 -9.386 -4.161 1.00 0.00 N ATOM 493 CA SER A 36 0.112 -10.542 -4.960 1.00 0.00 C ATOM 494 C SER A 36 0.274 -11.780 -4.083 1.00 0.00 C ATOM 495 O SER A 36 1.155 -11.835 -3.225 1.00 0.00 O ATOM 496 CB SER A 36 1.417 -10.257 -5.706 1.00 0.00 C ATOM 497 OG SER A 36 1.547 -11.092 -6.844 1.00 0.00 O ATOM 0 H SER A 36 0.164 -8.511 -4.442 1.00 0.00 H new ATOM 0 HA SER A 36 -0.678 -10.733 -5.686 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.443 -9.212 -6.013 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.263 -10.414 -5.037 1.00 0.00 H new ATOM 0 HG SER A 36 2.388 -10.889 -7.304 1.00 0.00 H new ATOM 503 N GLY A 37 -0.583 -12.772 -4.304 1.00 0.00 N ATOM 504 CA GLY A 37 -0.518 -13.995 -3.527 1.00 0.00 C ATOM 505 C GLY A 37 -1.799 -14.264 -2.762 1.00 0.00 C ATOM 506 O GLY A 37 -1.762 -14.705 -1.613 1.00 0.00 O ATOM 0 H GLY A 37 -1.321 -12.750 -5.008 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.312 -14.834 -4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.314 -13.933 -2.826 1.00 0.00 H new ATOM 510 N GLU A 38 -2.934 -13.997 -3.399 1.00 0.00 N ATOM 511 CA GLU A 38 -4.232 -14.210 -2.769 1.00 0.00 C ATOM 512 C GLU A 38 -4.270 -13.588 -1.376 1.00 0.00 C ATOM 513 O GLU A 38 -4.742 -14.204 -0.420 1.00 0.00 O ATOM 514 CB GLU A 38 -4.540 -15.706 -2.679 1.00 0.00 C ATOM 515 CG GLU A 38 -4.676 -16.382 -4.033 1.00 0.00 C ATOM 516 CD GLU A 38 -4.601 -17.894 -3.941 1.00 0.00 C ATOM 517 OE1 GLU A 38 -5.012 -18.445 -2.898 1.00 0.00 O ATOM 518 OE2 GLU A 38 -4.132 -18.525 -4.911 1.00 0.00 O ATOM 0 H GLU A 38 -2.982 -13.633 -4.351 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.990 -13.726 -3.385 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.748 -16.198 -2.115 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.464 -15.845 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.626 -16.096 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.888 -16.023 -4.695 1.00 0.00 H new ATOM 525 N LYS A 39 -3.768 -12.362 -1.269 1.00 0.00 N ATOM 526 CA LYS A 39 -3.743 -11.654 0.005 1.00 0.00 C ATOM 527 C LYS A 39 -4.753 -10.510 0.012 1.00 0.00 C ATOM 528 O LYS A 39 -4.410 -9.346 -0.195 1.00 0.00 O ATOM 529 CB LYS A 39 -2.340 -11.110 0.284 1.00 0.00 C ATOM 530 CG LYS A 39 -1.453 -12.079 1.046 1.00 0.00 C ATOM 531 CD LYS A 39 0.005 -11.651 1.004 1.00 0.00 C ATOM 532 CE LYS A 39 0.311 -10.612 2.072 1.00 0.00 C ATOM 533 NZ LYS A 39 1.705 -10.099 1.963 1.00 0.00 N ATOM 0 H LYS A 39 -3.373 -11.838 -2.050 1.00 0.00 H new ATOM 0 HA LYS A 39 -4.014 -12.361 0.789 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.861 -10.860 -0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.425 -10.184 0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.786 -12.140 2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -1.553 -13.077 0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 39 0.645 -12.521 1.147 1.00 0.00 H new ATOM 0 HD3 LYS A 39 0.237 -11.243 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -0.390 -9.782 1.982 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.161 -11.050 3.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.925 -9.512 2.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.367 -10.900 1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.798 -9.527 1.100 1.00 0.00 H new ATOM 547 N PRO A 40 -6.028 -10.847 0.255 1.00 0.00 N ATOM 548 CA PRO A 40 -7.113 -9.862 0.296 1.00 0.00 C ATOM 549 C PRO A 40 -7.020 -8.947 1.512 1.00 0.00 C ATOM 550 O PRO A 40 -7.881 -8.094 1.727 1.00 0.00 O ATOM 551 CB PRO A 40 -8.374 -10.727 0.373 1.00 0.00 C ATOM 552 CG PRO A 40 -7.920 -12.006 0.987 1.00 0.00 C ATOM 553 CD PRO A 40 -6.509 -12.215 0.510 1.00 0.00 C ATOM 0 HA PRO A 40 -7.089 -9.194 -0.565 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.145 -10.250 0.978 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.801 -10.893 -0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.961 -11.953 2.075 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.561 -12.834 0.684 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -5.902 -12.721 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.476 -12.827 -0.391 1.00 0.00 H new ATOM 561 N SER A 41 -5.969 -9.130 2.305 1.00 0.00 N ATOM 562 CA SER A 41 -5.765 -8.322 3.502 1.00 0.00 C ATOM 563 C SER A 41 -6.257 -6.895 3.285 1.00 0.00 C ATOM 564 O SER A 41 -5.764 -6.183 2.410 1.00 0.00 O ATOM 565 CB SER A 41 -4.285 -8.311 3.889 1.00 0.00 C ATOM 566 OG SER A 41 -4.121 -8.039 5.270 1.00 0.00 O ATOM 0 H SER A 41 -5.246 -9.830 2.140 1.00 0.00 H new ATOM 0 HA SER A 41 -6.342 -8.766 4.313 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.836 -9.275 3.649 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.758 -7.559 3.302 1.00 0.00 H new ATOM 0 HG SER A 41 -3.167 -8.039 5.492 1.00 0.00 H new ATOM 572 N GLY A 42 -7.232 -6.482 4.088 1.00 0.00 N ATOM 573 CA GLY A 42 -7.776 -5.142 3.969 1.00 0.00 C ATOM 574 C GLY A 42 -8.936 -4.900 4.914 1.00 0.00 C ATOM 575 O GLY A 42 -10.103 -4.988 4.533 1.00 0.00 O ATOM 0 H GLY A 42 -7.656 -7.052 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.989 -4.415 4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.107 -4.977 2.943 1.00 0.00 H new ATOM 579 N PRO A 43 -8.618 -4.589 6.179 1.00 0.00 N ATOM 580 CA PRO A 43 -9.629 -4.328 7.208 1.00 0.00 C ATOM 581 C PRO A 43 -10.375 -3.019 6.970 1.00 0.00 C ATOM 582 O PRO A 43 -11.225 -2.624 7.768 1.00 0.00 O ATOM 583 CB PRO A 43 -8.810 -4.249 8.499 1.00 0.00 C ATOM 584 CG PRO A 43 -7.446 -3.844 8.057 1.00 0.00 C ATOM 585 CD PRO A 43 -7.247 -4.466 6.703 1.00 0.00 C ATOM 0 HA PRO A 43 -10.402 -5.097 7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.233 -3.523 9.193 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.790 -5.209 9.015 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.359 -2.759 8.004 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.689 -4.191 8.761 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.626 -3.841 6.061 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.756 -5.436 6.775 1.00 0.00 H new ATOM 593 N SER A 44 -10.052 -2.352 5.867 1.00 0.00 N ATOM 594 CA SER A 44 -10.689 -1.086 5.525 1.00 0.00 C ATOM 595 C SER A 44 -11.026 -1.030 4.038 1.00 0.00 C ATOM 596 O SER A 44 -10.368 -1.670 3.218 1.00 0.00 O ATOM 597 CB SER A 44 -9.777 0.085 5.897 1.00 0.00 C ATOM 598 OG SER A 44 -9.728 0.267 7.302 1.00 0.00 O ATOM 0 H SER A 44 -9.353 -2.667 5.195 1.00 0.00 H new ATOM 0 HA SER A 44 -11.616 -1.010 6.093 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.772 -0.097 5.515 1.00 0.00 H new ATOM 0 HB3 SER A 44 -10.138 0.997 5.421 1.00 0.00 H new ATOM 0 HG SER A 44 -9.138 1.020 7.514 1.00 0.00 H new ATOM 604 N SER A 45 -12.055 -0.261 3.699 1.00 0.00 N ATOM 605 CA SER A 45 -12.483 -0.124 2.312 1.00 0.00 C ATOM 606 C SER A 45 -12.280 1.305 1.819 1.00 0.00 C ATOM 607 O SER A 45 -11.520 1.550 0.883 1.00 0.00 O ATOM 608 CB SER A 45 -13.953 -0.522 2.168 1.00 0.00 C ATOM 609 OG SER A 45 -14.431 -0.244 0.863 1.00 0.00 O ATOM 0 H SER A 45 -12.608 0.277 4.366 1.00 0.00 H new ATOM 0 HA SER A 45 -11.873 -0.790 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 45 -14.068 -1.585 2.382 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.553 0.018 2.901 1.00 0.00 H new ATOM 0 HG SER A 45 -15.372 -0.509 0.796 1.00 0.00 H new ATOM 615 N GLY A 46 -12.967 2.248 2.457 1.00 0.00 N ATOM 616 CA GLY A 46 -12.850 3.642 2.071 1.00 0.00 C ATOM 617 C GLY A 46 -13.564 3.945 0.769 1.00 0.00 C ATOM 618 O GLY A 46 -14.465 3.197 0.392 1.00 0.00 O ATOM 0 H GLY A 46 -13.603 2.071 3.235 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -13.260 4.270 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.796 3.901 1.973 1.00 0.00 H new TER 622 GLY A 46 HETATM 623 ZN ZN A 201 -4.064 -2.571 -1.599 1.00 0.00 ZN