USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 311 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 31:sc= 0.144 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 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -3.2! K(o=-3.2!,f=-1.3) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.367 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00262 USER MOD Single : A 27 HIS : no HD1:sc=-0.00982 X(o=-0.0098,f=-0.31) USER MOD Single : A 30 GLN : amide:sc= -0.0573 X(o=-0.057,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.625 K(o=-0.63,f=-1.2) USER MOD Single : A 36 THR OG1 : rot -67:sc= 0.461 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.606 -10.861 6.149 1.00 0.00 N ATOM 2 CA GLY A 1 7.841 -11.658 5.207 1.00 0.00 C ATOM 3 C GLY A 1 7.526 -10.902 3.932 1.00 0.00 C ATOM 4 O GLY A 1 6.491 -10.242 3.832 1.00 0.00 O ATOM 0 H1 GLY A 1 8.796 -11.422 7.004 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.507 -10.578 5.713 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.064 -10.011 6.406 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.400 -12.561 4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.910 -11.976 5.677 1.00 0.00 H new ATOM 8 N SER A 2 8.420 -10.997 2.953 1.00 0.00 N ATOM 9 CA SER A 2 8.235 -10.312 1.679 1.00 0.00 C ATOM 10 C SER A 2 8.230 -11.308 0.523 1.00 0.00 C ATOM 11 O SER A 2 9.184 -12.063 0.336 1.00 0.00 O ATOM 12 CB SER A 2 9.339 -9.274 1.468 1.00 0.00 C ATOM 13 OG SER A 2 10.621 -9.852 1.642 1.00 0.00 O ATOM 0 H SER A 2 9.280 -11.542 3.018 1.00 0.00 H new ATOM 0 HA SER A 2 7.270 -9.805 1.704 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.260 -8.852 0.466 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.209 -8.452 2.171 1.00 0.00 H new ATOM 0 HG SER A 2 10.593 -10.795 1.377 1.00 0.00 H new ATOM 19 N SER A 3 7.148 -11.303 -0.249 1.00 0.00 N ATOM 20 CA SER A 3 7.016 -12.208 -1.385 1.00 0.00 C ATOM 21 C SER A 3 6.721 -11.433 -2.666 1.00 0.00 C ATOM 22 O SER A 3 7.434 -11.561 -3.660 1.00 0.00 O ATOM 23 CB SER A 3 5.905 -13.228 -1.125 1.00 0.00 C ATOM 24 OG SER A 3 6.297 -14.169 -0.141 1.00 0.00 O ATOM 0 H SER A 3 6.350 -10.683 -0.109 1.00 0.00 H new ATOM 0 HA SER A 3 7.962 -12.735 -1.510 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.002 -12.712 -0.800 1.00 0.00 H new ATOM 0 HB3 SER A 3 5.659 -13.747 -2.052 1.00 0.00 H new ATOM 0 HG SER A 3 5.570 -14.809 0.008 1.00 0.00 H new ATOM 30 N GLY A 4 5.663 -10.628 -2.632 1.00 0.00 N ATOM 31 CA GLY A 4 5.290 -9.844 -3.795 1.00 0.00 C ATOM 32 C GLY A 4 3.831 -10.015 -4.167 1.00 0.00 C ATOM 33 O GLY A 4 3.089 -9.037 -4.261 1.00 0.00 O ATOM 0 H GLY A 4 5.058 -10.505 -1.820 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.490 -8.791 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.914 -10.135 -4.640 1.00 0.00 H new ATOM 37 N SER A 5 3.418 -11.260 -4.380 1.00 0.00 N ATOM 38 CA SER A 5 2.038 -11.556 -4.749 1.00 0.00 C ATOM 39 C SER A 5 1.701 -13.016 -4.465 1.00 0.00 C ATOM 40 O SER A 5 2.518 -13.909 -4.689 1.00 0.00 O ATOM 41 CB SER A 5 1.806 -11.245 -6.229 1.00 0.00 C ATOM 42 OG SER A 5 0.449 -10.920 -6.475 1.00 0.00 O ATOM 0 H SER A 5 4.019 -12.080 -4.303 1.00 0.00 H new ATOM 0 HA SER A 5 1.383 -10.927 -4.146 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.443 -10.415 -6.534 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.093 -12.105 -6.834 1.00 0.00 H new ATOM 0 HG SER A 5 0.327 -10.724 -7.427 1.00 0.00 H new ATOM 48 N SER A 6 0.490 -13.251 -3.970 1.00 0.00 N ATOM 49 CA SER A 6 0.044 -14.603 -3.651 1.00 0.00 C ATOM 50 C SER A 6 -1.479 -14.689 -3.662 1.00 0.00 C ATOM 51 O SER A 6 -2.150 -14.142 -2.788 1.00 0.00 O ATOM 52 CB SER A 6 0.580 -15.030 -2.283 1.00 0.00 C ATOM 53 OG SER A 6 0.403 -16.421 -2.077 1.00 0.00 O ATOM 0 H SER A 6 -0.200 -12.524 -3.781 1.00 0.00 H new ATOM 0 HA SER A 6 0.434 -15.277 -4.413 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.638 -14.780 -2.210 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.066 -14.475 -1.498 1.00 0.00 H new ATOM 0 HG SER A 6 0.755 -16.669 -1.197 1.00 0.00 H new ATOM 59 N GLY A 7 -2.019 -15.381 -4.661 1.00 0.00 N ATOM 60 CA GLY A 7 -3.459 -15.527 -4.770 1.00 0.00 C ATOM 61 C GLY A 7 -3.955 -15.345 -6.190 1.00 0.00 C ATOM 62 O GLY A 7 -3.251 -14.792 -7.036 1.00 0.00 O ATOM 0 H GLY A 7 -1.485 -15.843 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.749 -16.515 -4.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.945 -14.797 -4.123 1.00 0.00 H new ATOM 66 N THR A 8 -5.171 -15.812 -6.456 1.00 0.00 N ATOM 67 CA THR A 8 -5.759 -15.701 -7.784 1.00 0.00 C ATOM 68 C THR A 8 -6.427 -14.344 -7.978 1.00 0.00 C ATOM 69 O THR A 8 -7.553 -14.260 -8.466 1.00 0.00 O ATOM 70 CB THR A 8 -6.797 -16.811 -8.034 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.846 -16.729 -7.062 1.00 0.00 O ATOM 72 CG2 THR A 8 -6.146 -18.185 -7.970 1.00 0.00 C ATOM 0 H THR A 8 -5.768 -16.271 -5.768 1.00 0.00 H new ATOM 0 HA THR A 8 -4.944 -15.808 -8.500 1.00 0.00 H new ATOM 0 HB THR A 8 -7.214 -16.670 -9.031 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.503 -17.437 -7.229 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.898 -18.953 -8.150 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.368 -18.255 -8.730 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.705 -18.333 -6.984 1.00 0.00 H new ATOM 80 N GLY A 9 -5.724 -13.283 -7.592 1.00 0.00 N ATOM 81 CA GLY A 9 -6.265 -11.944 -7.732 1.00 0.00 C ATOM 82 C GLY A 9 -7.040 -11.501 -6.507 1.00 0.00 C ATOM 83 O GLY A 9 -8.233 -11.777 -6.387 1.00 0.00 O ATOM 0 H GLY A 9 -4.790 -13.327 -7.185 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.450 -11.244 -7.916 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.918 -11.909 -8.604 1.00 0.00 H new ATOM 87 N GLU A 10 -6.360 -10.814 -5.595 1.00 0.00 N ATOM 88 CA GLU A 10 -6.992 -10.334 -4.372 1.00 0.00 C ATOM 89 C GLU A 10 -7.658 -8.980 -4.599 1.00 0.00 C ATOM 90 O GLU A 10 -8.582 -8.602 -3.877 1.00 0.00 O ATOM 91 CB GLU A 10 -5.961 -10.226 -3.247 1.00 0.00 C ATOM 92 CG GLU A 10 -5.656 -11.552 -2.571 1.00 0.00 C ATOM 93 CD GLU A 10 -4.418 -11.491 -1.698 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.570 -10.604 -1.931 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.297 -12.330 -0.781 1.00 0.00 O ATOM 0 H GLU A 10 -5.371 -10.577 -5.680 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.759 -11.053 -4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.037 -9.813 -3.651 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.325 -9.522 -2.499 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.510 -11.851 -1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.522 -12.321 -3.332 1.00 0.00 H new ATOM 102 N ARG A 11 -7.182 -8.254 -5.605 1.00 0.00 N ATOM 103 CA ARG A 11 -7.730 -6.942 -5.926 1.00 0.00 C ATOM 104 C ARG A 11 -7.733 -6.708 -7.434 1.00 0.00 C ATOM 105 O ARG A 11 -6.830 -7.133 -8.155 1.00 0.00 O ATOM 106 CB ARG A 11 -6.921 -5.845 -5.231 1.00 0.00 C ATOM 107 CG ARG A 11 -7.408 -5.526 -3.827 1.00 0.00 C ATOM 108 CD ARG A 11 -6.270 -5.052 -2.937 1.00 0.00 C ATOM 109 NE ARG A 11 -6.665 -4.984 -1.533 1.00 0.00 N ATOM 110 CZ ARG A 11 -6.704 -6.040 -0.728 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.373 -7.239 -1.187 1.00 0.00 N ATOM 112 NH2 ARG A 11 -7.074 -5.898 0.538 1.00 0.00 N ATOM 0 H ARG A 11 -6.418 -8.552 -6.212 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.759 -6.908 -5.568 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.876 -6.151 -5.183 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.960 -4.938 -5.835 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.179 -4.757 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.868 -6.412 -3.390 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.422 -5.728 -3.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.937 -4.068 -3.268 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.925 -4.076 -1.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.088 -7.352 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.404 -8.049 -0.567 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.329 -4.977 0.895 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.103 -6.710 1.155 1.00 0.00 H new ATOM 126 N PRO A 12 -8.773 -6.017 -7.924 1.00 0.00 N ATOM 127 CA PRO A 12 -8.919 -5.711 -9.350 1.00 0.00 C ATOM 128 C PRO A 12 -7.890 -4.695 -9.834 1.00 0.00 C ATOM 129 O PRO A 12 -7.901 -4.291 -10.997 1.00 0.00 O ATOM 130 CB PRO A 12 -10.331 -5.129 -9.445 1.00 0.00 C ATOM 131 CG PRO A 12 -10.606 -4.580 -8.088 1.00 0.00 C ATOM 132 CD PRO A 12 -9.886 -5.480 -7.123 1.00 0.00 C ATOM 0 HA PRO A 12 -8.763 -6.591 -9.974 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.388 -4.351 -10.206 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.057 -5.895 -9.717 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.251 -3.553 -8.003 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.676 -4.565 -7.883 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.527 -4.931 -6.253 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.535 -6.274 -6.753 1.00 0.00 H new ATOM 140 N HIS A 13 -7.000 -4.287 -8.934 1.00 0.00 N ATOM 141 CA HIS A 13 -5.963 -3.318 -9.270 1.00 0.00 C ATOM 142 C HIS A 13 -4.623 -3.724 -8.664 1.00 0.00 C ATOM 143 O HIS A 13 -4.540 -4.055 -7.481 1.00 0.00 O ATOM 144 CB HIS A 13 -6.357 -1.925 -8.778 1.00 0.00 C ATOM 145 CG HIS A 13 -7.731 -1.506 -9.203 1.00 0.00 C ATOM 146 ND1 HIS A 13 -8.017 -1.038 -10.469 1.00 0.00 N ATOM 147 CD2 HIS A 13 -8.901 -1.488 -8.524 1.00 0.00 C ATOM 148 CE1 HIS A 13 -9.303 -0.749 -10.549 1.00 0.00 C ATOM 149 NE2 HIS A 13 -9.863 -1.013 -9.382 1.00 0.00 N ATOM 0 H HIS A 13 -6.976 -4.612 -7.968 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.860 -3.296 -10.355 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.300 -1.903 -7.690 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.634 -1.199 -9.150 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.051 -1.791 -7.498 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.811 -0.363 -11.420 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.849 -0.885 -9.155 1.00 0.00 H new ATOM 157 N LYS A 14 -3.577 -3.698 -9.482 1.00 0.00 N ATOM 158 CA LYS A 14 -2.240 -4.063 -9.028 1.00 0.00 C ATOM 159 C LYS A 14 -1.183 -3.183 -9.686 1.00 0.00 C ATOM 160 O LYS A 14 -1.112 -3.091 -10.912 1.00 0.00 O ATOM 161 CB LYS A 14 -1.958 -5.535 -9.337 1.00 0.00 C ATOM 162 CG LYS A 14 -0.601 -6.010 -8.848 1.00 0.00 C ATOM 163 CD LYS A 14 -0.377 -7.479 -9.164 1.00 0.00 C ATOM 164 CE LYS A 14 0.276 -7.663 -10.526 1.00 0.00 C ATOM 165 NZ LYS A 14 -0.086 -8.969 -11.143 1.00 0.00 N ATOM 0 H LYS A 14 -3.629 -3.428 -10.464 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.195 -3.910 -7.950 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.735 -6.149 -8.880 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.021 -5.690 -10.414 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.184 -5.413 -9.313 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.526 -5.853 -7.772 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.252 -7.926 -8.394 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.331 -8.006 -9.142 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.029 -6.852 -11.187 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.359 -7.599 -10.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.379 -9.056 -12.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.227 -9.744 -10.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.117 -9.020 -11.267 1.00 0.00 H new ATOM 179 N CYS A 15 -0.361 -2.538 -8.864 1.00 0.00 N ATOM 180 CA CYS A 15 0.694 -1.666 -9.366 1.00 0.00 C ATOM 181 C CYS A 15 1.602 -2.414 -10.337 1.00 0.00 C ATOM 182 O CYS A 15 2.058 -3.520 -10.050 1.00 0.00 O ATOM 183 CB CYS A 15 1.520 -1.109 -8.204 1.00 0.00 C ATOM 184 SG CYS A 15 2.792 0.094 -8.706 1.00 0.00 S ATOM 0 H CYS A 15 -0.406 -2.603 -7.847 1.00 0.00 H new ATOM 0 HA CYS A 15 0.225 -0.839 -9.899 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.848 -0.634 -7.489 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.003 -1.937 -7.686 1.00 0.00 H new ATOM 189 N ASN A 16 1.861 -1.801 -11.488 1.00 0.00 N ATOM 190 CA ASN A 16 2.715 -2.409 -12.502 1.00 0.00 C ATOM 191 C ASN A 16 4.170 -1.992 -12.310 1.00 0.00 C ATOM 192 O ASN A 16 4.970 -2.049 -13.243 1.00 0.00 O ATOM 193 CB ASN A 16 2.240 -2.014 -13.902 1.00 0.00 C ATOM 194 CG ASN A 16 1.026 -2.806 -14.346 1.00 0.00 C ATOM 195 OD1 ASN A 16 0.361 -3.451 -13.534 1.00 0.00 O ATOM 196 ND2 ASN A 16 0.731 -2.762 -15.640 1.00 0.00 N ATOM 0 H ASN A 16 1.492 -0.884 -11.741 1.00 0.00 H new ATOM 0 HA ASN A 16 2.649 -3.492 -12.395 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.001 -0.951 -13.915 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.051 -2.167 -14.614 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.075 -3.276 -15.997 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.310 -2.214 -16.277 1.00 0.00 H new ATOM 203 N GLU A 17 4.504 -1.573 -11.093 1.00 0.00 N ATOM 204 CA GLU A 17 5.863 -1.146 -10.780 1.00 0.00 C ATOM 205 C GLU A 17 6.485 -2.050 -9.719 1.00 0.00 C ATOM 206 O GLU A 17 7.470 -2.742 -9.977 1.00 0.00 O ATOM 207 CB GLU A 17 5.866 0.305 -10.295 1.00 0.00 C ATOM 208 CG GLU A 17 5.287 1.284 -11.302 1.00 0.00 C ATOM 209 CD GLU A 17 6.188 1.484 -12.506 1.00 0.00 C ATOM 210 OE1 GLU A 17 6.194 0.607 -13.395 1.00 0.00 O ATOM 211 OE2 GLU A 17 6.887 2.517 -12.558 1.00 0.00 O ATOM 0 H GLU A 17 3.853 -1.520 -10.309 1.00 0.00 H new ATOM 0 HA GLU A 17 6.459 -1.218 -11.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.296 0.371 -9.368 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.889 0.599 -10.062 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.315 0.923 -11.637 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.120 2.244 -10.815 1.00 0.00 H new ATOM 218 N CYS A 18 5.904 -2.037 -8.524 1.00 0.00 N ATOM 219 CA CYS A 18 6.401 -2.853 -7.423 1.00 0.00 C ATOM 220 C CYS A 18 5.634 -4.169 -7.333 1.00 0.00 C ATOM 221 O CYS A 18 6.214 -5.220 -7.060 1.00 0.00 O ATOM 222 CB CYS A 18 6.283 -2.090 -6.102 1.00 0.00 C ATOM 223 SG CYS A 18 4.597 -1.514 -5.723 1.00 0.00 S ATOM 0 H CYS A 18 5.088 -1.470 -8.293 1.00 0.00 H new ATOM 0 HA CYS A 18 7.451 -3.076 -7.613 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.626 -2.733 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.951 -1.229 -6.131 1.00 0.00 H new ATOM 228 N GLY A 19 4.327 -4.104 -7.565 1.00 0.00 N ATOM 229 CA GLY A 19 3.502 -5.297 -7.506 1.00 0.00 C ATOM 230 C GLY A 19 2.438 -5.213 -6.429 1.00 0.00 C ATOM 231 O GLY A 19 1.817 -6.217 -6.080 1.00 0.00 O ATOM 0 H GLY A 19 3.824 -3.246 -7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.024 -5.453 -8.473 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.135 -6.164 -7.320 1.00 0.00 H new ATOM 235 N LYS A 20 2.227 -4.012 -5.900 1.00 0.00 N ATOM 236 CA LYS A 20 1.231 -3.800 -4.857 1.00 0.00 C ATOM 237 C LYS A 20 -0.181 -3.874 -5.429 1.00 0.00 C ATOM 238 O LYS A 20 -0.365 -3.964 -6.643 1.00 0.00 O ATOM 239 CB LYS A 20 1.450 -2.443 -4.184 1.00 0.00 C ATOM 240 CG LYS A 20 2.490 -2.473 -3.077 1.00 0.00 C ATOM 241 CD LYS A 20 2.470 -1.194 -2.258 1.00 0.00 C ATOM 242 CE LYS A 20 3.812 -0.940 -1.588 1.00 0.00 C ATOM 243 NZ LYS A 20 3.921 -1.642 -0.280 1.00 0.00 N ATOM 0 H LYS A 20 2.733 -3.171 -6.177 1.00 0.00 H new ATOM 0 HA LYS A 20 1.344 -4.590 -4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.756 -1.718 -4.938 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.503 -2.094 -3.772 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.304 -3.326 -2.425 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.480 -2.613 -3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.219 -0.352 -2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.690 -1.259 -1.499 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.615 -1.272 -2.246 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.946 0.131 -1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.850 -1.444 0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.171 -1.307 0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.819 -2.667 -0.426 1.00 0.00 H new ATOM 257 N SER A 21 -1.175 -3.834 -4.547 1.00 0.00 N ATOM 258 CA SER A 21 -2.570 -3.898 -4.965 1.00 0.00 C ATOM 259 C SER A 21 -3.447 -3.033 -4.065 1.00 0.00 C ATOM 260 O SER A 21 -3.130 -2.813 -2.896 1.00 0.00 O ATOM 261 CB SER A 21 -3.065 -5.346 -4.940 1.00 0.00 C ATOM 262 OG SER A 21 -3.125 -5.841 -3.614 1.00 0.00 O ATOM 0 H SER A 21 -1.040 -3.758 -3.539 1.00 0.00 H new ATOM 0 HA SER A 21 -2.637 -3.516 -5.984 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.052 -5.404 -5.398 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.400 -5.971 -5.535 1.00 0.00 H new ATOM 0 HG SER A 21 -3.446 -6.767 -3.625 1.00 0.00 H new ATOM 268 N PHE A 22 -4.552 -2.545 -4.619 1.00 0.00 N ATOM 269 CA PHE A 22 -5.476 -1.703 -3.868 1.00 0.00 C ATOM 270 C PHE A 22 -6.923 -2.095 -4.152 1.00 0.00 C ATOM 271 O PHE A 22 -7.213 -2.761 -5.147 1.00 0.00 O ATOM 272 CB PHE A 22 -5.257 -0.230 -4.219 1.00 0.00 C ATOM 273 CG PHE A 22 -3.861 0.251 -3.943 1.00 0.00 C ATOM 274 CD1 PHE A 22 -2.813 -0.107 -4.775 1.00 0.00 C ATOM 275 CD2 PHE A 22 -3.597 1.060 -2.849 1.00 0.00 C ATOM 276 CE1 PHE A 22 -1.527 0.334 -4.523 1.00 0.00 C ATOM 277 CE2 PHE A 22 -2.314 1.505 -2.593 1.00 0.00 C ATOM 278 CZ PHE A 22 -1.278 1.140 -3.430 1.00 0.00 C ATOM 0 H PHE A 22 -4.829 -2.718 -5.585 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.280 -1.850 -2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.483 -0.079 -5.275 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.961 0.379 -3.652 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.003 -0.738 -5.631 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.403 1.346 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.719 0.049 -5.180 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.122 2.138 -1.739 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.274 1.485 -3.230 1.00 0.00 H new ATOM 288 N ILE A 23 -7.826 -1.679 -3.272 1.00 0.00 N ATOM 289 CA ILE A 23 -9.243 -1.986 -3.427 1.00 0.00 C ATOM 290 C ILE A 23 -9.840 -1.239 -4.616 1.00 0.00 C ATOM 291 O ILE A 23 -10.321 -1.853 -5.567 1.00 0.00 O ATOM 292 CB ILE A 23 -10.039 -1.628 -2.158 1.00 0.00 C ATOM 293 CG1 ILE A 23 -9.493 -2.397 -0.954 1.00 0.00 C ATOM 294 CG2 ILE A 23 -11.517 -1.929 -2.359 1.00 0.00 C ATOM 295 CD1 ILE A 23 -9.969 -1.855 0.376 1.00 0.00 C ATOM 0 H ILE A 23 -7.602 -1.128 -2.443 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.316 -3.060 -3.601 1.00 0.00 H new ATOM 0 HB ILE A 23 -9.928 -0.561 -1.965 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -9.788 -3.443 -1.037 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -8.404 -2.370 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -12.067 -1.671 -1.454 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -11.898 -1.342 -3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -11.646 -2.990 -2.572 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.542 -2.449 1.185 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.651 -0.818 0.481 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -11.057 -1.908 0.422 1.00 0.00 H new ATOM 307 N GLN A 24 -9.802 0.088 -4.553 1.00 0.00 N ATOM 308 CA GLN A 24 -10.339 0.918 -5.625 1.00 0.00 C ATOM 309 C GLN A 24 -9.220 1.441 -6.520 1.00 0.00 C ATOM 310 O GLN A 24 -8.061 1.499 -6.112 1.00 0.00 O ATOM 311 CB GLN A 24 -11.132 2.090 -5.043 1.00 0.00 C ATOM 312 CG GLN A 24 -12.308 1.660 -4.180 1.00 0.00 C ATOM 313 CD GLN A 24 -13.165 2.829 -3.739 1.00 0.00 C ATOM 314 OE1 GLN A 24 -12.966 3.387 -2.659 1.00 0.00 O ATOM 315 NE2 GLN A 24 -14.126 3.208 -4.573 1.00 0.00 N ATOM 0 H GLN A 24 -9.406 0.611 -3.772 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.005 0.302 -6.229 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.463 2.711 -4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.499 2.711 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.923 0.953 -4.737 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.936 1.135 -3.300 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -14.256 2.718 -5.458 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.734 3.990 -4.329 1.00 0.00 H new ATOM 324 N SER A 25 -9.577 1.819 -7.744 1.00 0.00 N ATOM 325 CA SER A 25 -8.602 2.333 -8.699 1.00 0.00 C ATOM 326 C SER A 25 -7.964 3.620 -8.185 1.00 0.00 C ATOM 327 O SER A 25 -6.749 3.798 -8.264 1.00 0.00 O ATOM 328 CB SER A 25 -9.268 2.586 -10.053 1.00 0.00 C ATOM 329 OG SER A 25 -10.352 3.490 -9.928 1.00 0.00 O ATOM 0 H SER A 25 -10.533 1.779 -8.097 1.00 0.00 H new ATOM 0 HA SER A 25 -7.820 1.584 -8.821 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.535 2.987 -10.753 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.623 1.643 -10.469 1.00 0.00 H new ATOM 0 HG SER A 25 -10.759 3.636 -10.807 1.00 0.00 H new ATOM 335 N ALA A 26 -8.794 4.515 -7.658 1.00 0.00 N ATOM 336 CA ALA A 26 -8.312 5.785 -7.130 1.00 0.00 C ATOM 337 C ALA A 26 -7.112 5.578 -6.212 1.00 0.00 C ATOM 338 O ALA A 26 -6.144 6.339 -6.257 1.00 0.00 O ATOM 339 CB ALA A 26 -9.428 6.505 -6.387 1.00 0.00 C ATOM 0 H ALA A 26 -9.803 4.384 -7.586 1.00 0.00 H new ATOM 0 HA ALA A 26 -7.992 6.401 -7.970 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.054 7.452 -5.998 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.256 6.695 -7.070 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.774 5.884 -5.560 1.00 0.00 H new ATOM 345 N HIS A 27 -7.181 4.544 -5.379 1.00 0.00 N ATOM 346 CA HIS A 27 -6.099 4.237 -4.450 1.00 0.00 C ATOM 347 C HIS A 27 -4.799 3.966 -5.201 1.00 0.00 C ATOM 348 O HIS A 27 -3.755 4.539 -4.885 1.00 0.00 O ATOM 349 CB HIS A 27 -6.466 3.029 -3.589 1.00 0.00 C ATOM 350 CG HIS A 27 -7.602 3.287 -2.648 1.00 0.00 C ATOM 351 ND1 HIS A 27 -8.409 2.286 -2.150 1.00 0.00 N ATOM 352 CD2 HIS A 27 -8.063 4.441 -2.112 1.00 0.00 C ATOM 353 CE1 HIS A 27 -9.319 2.813 -1.350 1.00 0.00 C ATOM 354 NE2 HIS A 27 -9.130 4.120 -1.309 1.00 0.00 N ATOM 0 H HIS A 27 -7.974 3.905 -5.328 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.951 5.102 -3.804 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.727 2.195 -4.240 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.591 2.723 -3.015 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.666 5.430 -2.284 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.086 2.268 -0.820 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.686 4.783 -0.769 1.00 0.00 H new ATOM 362 N LEU A 28 -4.868 3.089 -6.197 1.00 0.00 N ATOM 363 CA LEU A 28 -3.696 2.740 -6.993 1.00 0.00 C ATOM 364 C LEU A 28 -3.188 3.950 -7.771 1.00 0.00 C ATOM 365 O LEU A 28 -2.025 4.335 -7.648 1.00 0.00 O ATOM 366 CB LEU A 28 -4.031 1.602 -7.958 1.00 0.00 C ATOM 367 CG LEU A 28 -2.915 1.185 -8.917 1.00 0.00 C ATOM 368 CD1 LEU A 28 -1.771 0.535 -8.155 1.00 0.00 C ATOM 369 CD2 LEU A 28 -3.453 0.241 -9.982 1.00 0.00 C ATOM 0 H LEU A 28 -5.723 2.607 -6.473 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.910 2.411 -6.314 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.324 0.731 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.899 1.896 -8.548 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.534 2.079 -9.411 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.987 0.245 -8.854 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.368 1.243 -7.430 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.137 -0.349 -7.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.645 -0.046 -10.656 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.862 -0.650 -9.506 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.238 0.742 -10.549 1.00 0.00 H new ATOM 381 N ILE A 29 -4.067 4.544 -8.571 1.00 0.00 N ATOM 382 CA ILE A 29 -3.708 5.711 -9.367 1.00 0.00 C ATOM 383 C ILE A 29 -2.867 6.692 -8.556 1.00 0.00 C ATOM 384 O ILE A 29 -1.991 7.366 -9.096 1.00 0.00 O ATOM 385 CB ILE A 29 -4.958 6.439 -9.895 1.00 0.00 C ATOM 386 CG1 ILE A 29 -5.788 5.501 -10.774 1.00 0.00 C ATOM 387 CG2 ILE A 29 -4.558 7.685 -10.670 1.00 0.00 C ATOM 388 CD1 ILE A 29 -7.170 6.031 -11.087 1.00 0.00 C ATOM 0 H ILE A 29 -5.033 4.236 -8.685 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.124 5.348 -10.213 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.568 6.745 -9.045 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.255 5.325 -11.708 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.882 4.537 -10.275 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.453 8.188 -11.037 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.005 8.359 -10.015 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.929 7.402 -11.514 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.701 5.314 -11.714 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.721 6.180 -10.159 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.084 6.981 -11.615 1.00 0.00 H new ATOM 400 N GLN A 30 -3.140 6.763 -7.257 1.00 0.00 N ATOM 401 CA GLN A 30 -2.407 7.660 -6.372 1.00 0.00 C ATOM 402 C GLN A 30 -1.072 7.049 -5.960 1.00 0.00 C ATOM 403 O GLN A 30 -0.090 7.761 -5.748 1.00 0.00 O ATOM 404 CB GLN A 30 -3.241 7.978 -5.129 1.00 0.00 C ATOM 405 CG GLN A 30 -4.135 9.196 -5.291 1.00 0.00 C ATOM 406 CD GLN A 30 -4.465 9.858 -3.968 1.00 0.00 C ATOM 407 OE1 GLN A 30 -5.618 9.870 -3.537 1.00 0.00 O ATOM 408 NE2 GLN A 30 -3.451 10.414 -3.314 1.00 0.00 N ATOM 0 H GLN A 30 -3.862 6.211 -6.795 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.210 8.584 -6.916 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.859 7.114 -4.886 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.572 8.139 -4.284 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.643 9.919 -5.942 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.060 8.900 -5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.511 10.381 -3.708 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.613 10.874 -2.418 1.00 0.00 H new ATOM 417 N HIS A 31 -1.042 5.724 -5.848 1.00 0.00 N ATOM 418 CA HIS A 31 0.173 5.017 -5.462 1.00 0.00 C ATOM 419 C HIS A 31 1.187 5.017 -6.602 1.00 0.00 C ATOM 420 O HIS A 31 2.348 5.378 -6.411 1.00 0.00 O ATOM 421 CB HIS A 31 -0.156 3.579 -5.056 1.00 0.00 C ATOM 422 CG HIS A 31 1.027 2.662 -5.092 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.745 2.314 -3.967 1.00 0.00 N ATOM 424 CD2 HIS A 31 1.616 2.017 -6.126 1.00 0.00 C ATOM 425 CE1 HIS A 31 2.725 1.497 -4.308 1.00 0.00 C ATOM 426 NE2 HIS A 31 2.669 1.300 -5.613 1.00 0.00 N ATOM 0 H HIS A 31 -1.845 5.119 -6.019 1.00 0.00 H new ATOM 0 HA HIS A 31 0.611 5.536 -4.610 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.574 3.581 -4.049 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.928 3.190 -5.720 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.550 2.637 -3.019 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.314 2.058 -7.162 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.449 1.064 -3.634 1.00 0.00 H new ATOM 434 N GLN A 32 0.740 4.609 -7.785 1.00 0.00 N ATOM 435 CA GLN A 32 1.610 4.561 -8.955 1.00 0.00 C ATOM 436 C GLN A 32 2.477 5.813 -9.040 1.00 0.00 C ATOM 437 O GLN A 32 3.537 5.804 -9.666 1.00 0.00 O ATOM 438 CB GLN A 32 0.778 4.414 -10.230 1.00 0.00 C ATOM 439 CG GLN A 32 0.330 2.987 -10.503 1.00 0.00 C ATOM 440 CD GLN A 32 -0.249 2.814 -11.893 1.00 0.00 C ATOM 441 OE1 GLN A 32 0.103 3.543 -12.821 1.00 0.00 O ATOM 442 NE2 GLN A 32 -1.144 1.844 -12.045 1.00 0.00 N ATOM 0 H GLN A 32 -0.219 4.307 -7.959 1.00 0.00 H new ATOM 0 HA GLN A 32 2.264 3.695 -8.855 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.101 5.054 -10.156 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.362 4.771 -11.078 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.179 2.314 -10.380 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.416 2.697 -9.764 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.407 1.263 -11.249 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.568 1.680 -12.958 1.00 0.00 H new ATOM 451 N ARG A 33 2.019 6.888 -8.407 1.00 0.00 N ATOM 452 CA ARG A 33 2.752 8.148 -8.413 1.00 0.00 C ATOM 453 C ARG A 33 4.122 7.983 -7.763 1.00 0.00 C ATOM 454 O ARG A 33 5.124 8.495 -8.265 1.00 0.00 O ATOM 455 CB ARG A 33 1.955 9.230 -7.681 1.00 0.00 C ATOM 456 CG ARG A 33 0.696 9.661 -8.416 1.00 0.00 C ATOM 457 CD ARG A 33 0.208 11.019 -7.935 1.00 0.00 C ATOM 458 NE ARG A 33 -0.878 11.535 -8.763 1.00 0.00 N ATOM 459 CZ ARG A 33 -0.691 12.105 -9.949 1.00 0.00 C ATOM 460 NH1 ARG A 33 0.534 12.230 -10.442 1.00 0.00 N ATOM 461 NH2 ARG A 33 -1.729 12.550 -10.644 1.00 0.00 N ATOM 0 H ARG A 33 1.144 6.912 -7.884 1.00 0.00 H new ATOM 0 HA ARG A 33 2.895 8.451 -9.450 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.680 8.861 -6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.594 10.100 -7.530 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.895 9.703 -9.487 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.087 8.918 -8.266 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.131 10.937 -6.902 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.038 11.726 -7.943 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.832 11.454 -8.412 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.335 11.888 -9.911 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.675 12.668 -11.352 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.673 12.455 -10.269 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.584 12.987 -11.554 1.00 0.00 H new ATOM 475 N ILE A 34 4.158 7.267 -6.644 1.00 0.00 N ATOM 476 CA ILE A 34 5.405 7.035 -5.926 1.00 0.00 C ATOM 477 C ILE A 34 6.467 6.443 -6.846 1.00 0.00 C ATOM 478 O ILE A 34 7.652 6.425 -6.513 1.00 0.00 O ATOM 479 CB ILE A 34 5.197 6.092 -4.727 1.00 0.00 C ATOM 480 CG1 ILE A 34 5.127 4.638 -5.199 1.00 0.00 C ATOM 481 CG2 ILE A 34 3.933 6.470 -3.969 1.00 0.00 C ATOM 482 CD1 ILE A 34 4.930 3.646 -4.075 1.00 0.00 C ATOM 0 H ILE A 34 3.338 6.838 -6.215 1.00 0.00 H new ATOM 0 HA ILE A 34 5.744 8.004 -5.561 1.00 0.00 H new ATOM 0 HB ILE A 34 6.047 6.194 -4.052 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.308 4.535 -5.911 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.046 4.393 -5.732 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.800 5.794 -3.124 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.020 7.494 -3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.073 6.393 -4.634 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.890 2.636 -4.484 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.761 3.721 -3.374 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.997 3.865 -3.556 1.00 0.00 H new ATOM 494 N HIS A 35 6.034 5.960 -8.006 1.00 0.00 N ATOM 495 CA HIS A 35 6.948 5.368 -8.977 1.00 0.00 C ATOM 496 C HIS A 35 7.108 6.274 -10.195 1.00 0.00 C ATOM 497 O HIS A 35 7.462 5.815 -11.282 1.00 0.00 O ATOM 498 CB HIS A 35 6.443 3.993 -9.413 1.00 0.00 C ATOM 499 CG HIS A 35 6.249 3.038 -8.276 1.00 0.00 C ATOM 500 ND1 HIS A 35 7.294 2.540 -7.525 1.00 0.00 N ATOM 501 CD2 HIS A 35 5.124 2.490 -7.761 1.00 0.00 C ATOM 502 CE1 HIS A 35 6.819 1.726 -6.599 1.00 0.00 C ATOM 503 NE2 HIS A 35 5.504 1.679 -6.720 1.00 0.00 N ATOM 0 H HIS A 35 5.056 5.967 -8.297 1.00 0.00 H new ATOM 0 HA HIS A 35 7.921 5.254 -8.500 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.497 4.113 -9.941 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.151 3.563 -10.121 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.279 2.765 -7.663 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.114 2.659 -8.105 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.406 1.190 -5.868 1.00 0.00 H new ATOM 511 N THR A 36 6.846 7.563 -10.006 1.00 0.00 N ATOM 512 CA THR A 36 6.959 8.533 -11.088 1.00 0.00 C ATOM 513 C THR A 36 7.940 9.643 -10.732 1.00 0.00 C ATOM 514 O THR A 36 7.975 10.113 -9.595 1.00 0.00 O ATOM 515 CB THR A 36 5.592 9.159 -11.426 1.00 0.00 C ATOM 516 OG1 THR A 36 5.344 10.281 -10.572 1.00 0.00 O ATOM 517 CG2 THR A 36 4.475 8.139 -11.269 1.00 0.00 C ATOM 0 H THR A 36 6.554 7.960 -9.113 1.00 0.00 H new ATOM 0 HA THR A 36 7.328 7.993 -11.960 1.00 0.00 H new ATOM 0 HB THR A 36 5.615 9.490 -12.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.233 9.971 -9.649 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.520 8.605 -11.513 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.652 7.299 -11.941 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.451 7.781 -10.240 1.00 0.00 H new ATOM 525 N GLY A 37 8.737 10.060 -11.711 1.00 0.00 N ATOM 526 CA GLY A 37 9.708 11.113 -11.480 1.00 0.00 C ATOM 527 C GLY A 37 11.135 10.603 -11.515 1.00 0.00 C ATOM 528 O GLY A 37 11.996 11.194 -12.165 1.00 0.00 O ATOM 0 H GLY A 37 8.727 9.687 -12.660 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.584 11.889 -12.235 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.514 11.576 -10.512 1.00 0.00 H new ATOM 532 N GLU A 38 11.387 9.504 -10.811 1.00 0.00 N ATOM 533 CA GLU A 38 12.721 8.917 -10.762 1.00 0.00 C ATOM 534 C GLU A 38 12.741 7.553 -11.446 1.00 0.00 C ATOM 535 O GLU A 38 12.734 6.514 -10.786 1.00 0.00 O ATOM 536 CB GLU A 38 13.189 8.780 -9.312 1.00 0.00 C ATOM 537 CG GLU A 38 13.602 10.097 -8.678 1.00 0.00 C ATOM 538 CD GLU A 38 15.066 10.420 -8.905 1.00 0.00 C ATOM 539 OE1 GLU A 38 15.407 10.877 -10.016 1.00 0.00 O ATOM 540 OE2 GLU A 38 15.871 10.217 -7.972 1.00 0.00 O ATOM 0 H GLU A 38 10.685 9.002 -10.267 1.00 0.00 H new ATOM 0 HA GLU A 38 13.402 9.581 -11.295 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.387 8.338 -8.721 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.031 8.089 -9.275 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.989 10.900 -9.086 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.404 10.058 -7.607 1.00 0.00 H new ATOM 547 N LYS A 39 12.764 7.564 -12.775 1.00 0.00 N ATOM 548 CA LYS A 39 12.785 6.330 -13.550 1.00 0.00 C ATOM 549 C LYS A 39 14.067 5.545 -13.289 1.00 0.00 C ATOM 550 O LYS A 39 15.062 6.080 -12.800 1.00 0.00 O ATOM 551 CB LYS A 39 12.660 6.640 -15.044 1.00 0.00 C ATOM 552 CG LYS A 39 11.224 6.683 -15.538 1.00 0.00 C ATOM 553 CD LYS A 39 11.158 6.857 -17.046 1.00 0.00 C ATOM 554 CE LYS A 39 9.825 6.382 -17.604 1.00 0.00 C ATOM 555 NZ LYS A 39 8.747 7.387 -17.394 1.00 0.00 N ATOM 0 H LYS A 39 12.769 8.415 -13.337 1.00 0.00 H new ATOM 0 HA LYS A 39 11.937 5.720 -13.239 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.135 7.600 -15.248 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.208 5.887 -15.610 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.713 5.763 -15.254 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.696 7.504 -15.053 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.306 7.907 -17.299 1.00 0.00 H new ATOM 0 HD3 LYS A 39 11.969 6.299 -17.514 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.929 6.178 -18.670 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.545 5.443 -17.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.855 7.026 -17.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.630 7.563 -16.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.002 8.275 -17.872 1.00 0.00 H new ATOM 569 N PRO A 40 14.045 4.246 -13.623 1.00 0.00 N ATOM 570 CA PRO A 40 15.198 3.361 -13.435 1.00 0.00 C ATOM 571 C PRO A 40 16.341 3.687 -14.389 1.00 0.00 C ATOM 572 O PRO A 40 17.373 3.016 -14.389 1.00 0.00 O ATOM 573 CB PRO A 40 14.631 1.971 -13.735 1.00 0.00 C ATOM 574 CG PRO A 40 13.472 2.221 -14.637 1.00 0.00 C ATOM 575 CD PRO A 40 12.892 3.542 -14.209 1.00 0.00 C ATOM 0 HA PRO A 40 15.626 3.456 -12.437 1.00 0.00 H new ATOM 0 HB2 PRO A 40 15.375 1.335 -14.214 1.00 0.00 H new ATOM 0 HB3 PRO A 40 14.320 1.465 -12.821 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.789 2.253 -15.680 1.00 0.00 H new ATOM 0 HG3 PRO A 40 12.733 1.424 -14.553 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.473 4.090 -15.053 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.089 3.412 -13.483 1.00 0.00 H new ATOM 583 N SER A 41 16.150 4.722 -15.202 1.00 0.00 N ATOM 584 CA SER A 41 17.165 5.135 -16.164 1.00 0.00 C ATOM 585 C SER A 41 17.222 4.168 -17.342 1.00 0.00 C ATOM 586 O SER A 41 18.280 3.635 -17.672 1.00 0.00 O ATOM 587 CB SER A 41 18.536 5.216 -15.489 1.00 0.00 C ATOM 588 OG SER A 41 19.425 6.027 -16.236 1.00 0.00 O ATOM 0 H SER A 41 15.302 5.289 -15.213 1.00 0.00 H new ATOM 0 HA SER A 41 16.894 6.122 -16.539 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.426 5.622 -14.483 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.953 4.214 -15.385 1.00 0.00 H new ATOM 0 HG SER A 41 20.293 6.064 -15.783 1.00 0.00 H new ATOM 594 N GLY A 42 16.073 3.946 -17.974 1.00 0.00 N ATOM 595 CA GLY A 42 16.013 3.044 -19.109 1.00 0.00 C ATOM 596 C GLY A 42 16.134 1.589 -18.700 1.00 0.00 C ATOM 597 O GLY A 42 16.833 1.247 -17.747 1.00 0.00 O ATOM 0 H GLY A 42 15.183 4.375 -17.720 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.072 3.193 -19.638 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.813 3.290 -19.807 1.00 0.00 H new ATOM 601 N PRO A 43 15.440 0.705 -19.431 1.00 0.00 N ATOM 602 CA PRO A 43 15.456 -0.735 -19.157 1.00 0.00 C ATOM 603 C PRO A 43 16.802 -1.372 -19.486 1.00 0.00 C ATOM 604 O PRO A 43 16.975 -2.584 -19.352 1.00 0.00 O ATOM 605 CB PRO A 43 14.365 -1.284 -20.080 1.00 0.00 C ATOM 606 CG PRO A 43 14.277 -0.297 -21.192 1.00 0.00 C ATOM 607 CD PRO A 43 14.585 1.043 -20.582 1.00 0.00 C ATOM 0 HA PRO A 43 15.289 -0.951 -18.102 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.623 -2.276 -20.451 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.413 -1.376 -19.557 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.986 -0.537 -21.984 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.284 -0.302 -21.641 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.099 1.697 -21.286 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.678 1.561 -20.271 1.00 0.00 H new ATOM 615 N SER A 44 17.752 -0.549 -19.916 1.00 0.00 N ATOM 616 CA SER A 44 19.082 -1.033 -20.266 1.00 0.00 C ATOM 617 C SER A 44 20.142 -0.413 -19.361 1.00 0.00 C ATOM 618 O SER A 44 20.786 0.572 -19.725 1.00 0.00 O ATOM 619 CB SER A 44 19.395 -0.714 -21.730 1.00 0.00 C ATOM 620 OG SER A 44 18.455 -1.325 -22.597 1.00 0.00 O ATOM 0 H SER A 44 17.626 0.457 -20.031 1.00 0.00 H new ATOM 0 HA SER A 44 19.097 -2.114 -20.125 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.385 0.366 -21.880 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.399 -1.061 -21.974 1.00 0.00 H new ATOM 0 HG SER A 44 18.676 -1.105 -23.526 1.00 0.00 H new ATOM 626 N SER A 45 20.319 -0.997 -18.180 1.00 0.00 N ATOM 627 CA SER A 45 21.298 -0.501 -17.221 1.00 0.00 C ATOM 628 C SER A 45 22.311 -1.585 -16.868 1.00 0.00 C ATOM 629 O SER A 45 22.005 -2.776 -16.913 1.00 0.00 O ATOM 630 CB SER A 45 20.597 -0.011 -15.952 1.00 0.00 C ATOM 631 OG SER A 45 19.999 -1.088 -15.251 1.00 0.00 O ATOM 0 H SER A 45 19.797 -1.814 -17.865 1.00 0.00 H new ATOM 0 HA SER A 45 21.829 0.333 -17.680 1.00 0.00 H new ATOM 0 HB2 SER A 45 21.317 0.492 -15.306 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.836 0.724 -16.214 1.00 0.00 H new ATOM 0 HG SER A 45 19.559 -0.749 -14.444 1.00 0.00 H new ATOM 637 N GLY A 46 23.522 -1.163 -16.517 1.00 0.00 N ATOM 638 CA GLY A 46 24.564 -2.109 -16.162 1.00 0.00 C ATOM 639 C GLY A 46 25.676 -1.471 -15.354 1.00 0.00 C ATOM 640 O GLY A 46 25.863 -0.259 -15.444 1.00 0.00 O ATOM 0 H GLY A 46 23.800 -0.183 -16.472 1.00 0.00 H new ATOM 0 HA2 GLY A 46 24.127 -2.928 -15.590 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.982 -2.542 -17.071 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 4.116 0.375 -6.768 1.00 0.00 ZN