USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 10 LYS NZ :NH3+ 176:sc= 1.07 (180deg=-0.0558) USER MOD Set 1.2: A 32 GLN : amide:sc= 1.56 K(o=2.6,f=-9.2!) USER MOD Set 2.1: A 1 CYS N :NH3+ -115:sc= 0.253 (180deg=-1.72) USER MOD Set 2.2: A 5 ASN : amide:sc= 0.081 K(o=-1.6,f=-7.3!) USER MOD Set 2.3: A 6 ASN : amide:sc= 0.954 K(o=-1.6,f=-4.5) USER MOD Set 2.4: A 7 ASN :FLIP amide:sc= -2.91 F(o=-3.6!,f=-1.6) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.638 USER MOD Single : A 8 THR OG1 : rot -2:sc= 1.72 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.16 F(o=-3.4!,f=-2.2) USER MOD Single : A 21 TYR OH : rot 2:sc= -0.281 USER MOD Single : A 22 THR OG1 : rot -51:sc= 0.741 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0654 USER MOD Single : A 34 HIS : no HD1:sc= -0.0345 X(o=-0.035,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 6.598 1.120 -4.512 1.00 0.00 N ATOM 2 CA CYS A 1 7.135 0.694 -5.799 1.00 0.00 C ATOM 3 C CYS A 1 8.624 1.095 -5.961 1.00 0.00 C ATOM 4 O CYS A 1 9.350 1.282 -4.985 1.00 0.00 O ATOM 5 CB CYS A 1 6.236 1.186 -6.965 1.00 0.00 C ATOM 6 SG CYS A 1 4.431 1.144 -6.707 1.00 0.00 S ATOM 0 H1 CYS A 1 6.350 0.284 -3.945 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.313 1.682 -4.006 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.748 1.699 -4.665 1.00 0.00 H new ATOM 0 HA CYS A 1 7.119 -0.395 -5.833 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.519 2.212 -7.199 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.465 0.584 -7.844 1.00 0.00 H new ATOM 12 N THR A 2 9.081 1.104 -7.220 1.00 0.00 N ATOM 13 CA THR A 2 10.417 1.459 -7.731 1.00 0.00 C ATOM 14 C THR A 2 10.933 2.851 -7.296 1.00 0.00 C ATOM 15 O THR A 2 10.817 3.281 -6.150 1.00 0.00 O ATOM 16 CB THR A 2 10.353 1.292 -9.281 1.00 0.00 C ATOM 17 OG1 THR A 2 11.620 1.482 -9.877 1.00 0.00 O ATOM 18 CG2 THR A 2 9.351 2.228 -9.998 1.00 0.00 C ATOM 0 H THR A 2 8.463 0.836 -7.986 1.00 0.00 H new ATOM 0 HA THR A 2 11.158 0.793 -7.290 1.00 0.00 H new ATOM 0 HB THR A 2 10.002 0.268 -9.412 1.00 0.00 H new ATOM 0 HG1 THR A 2 11.545 1.369 -10.848 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.379 2.037 -11.071 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.345 2.041 -9.622 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.622 3.266 -9.807 1.00 0.00 H new ATOM 26 N ARG A 3 11.530 3.580 -8.233 1.00 0.00 N ATOM 27 CA ARG A 3 11.997 4.934 -8.161 1.00 0.00 C ATOM 28 C ARG A 3 11.442 5.731 -9.369 1.00 0.00 C ATOM 29 O ARG A 3 12.216 6.187 -10.215 1.00 0.00 O ATOM 30 CB ARG A 3 13.538 4.845 -8.096 1.00 0.00 C ATOM 31 CG ARG A 3 14.272 6.183 -8.235 1.00 0.00 C ATOM 32 CD ARG A 3 13.494 7.303 -7.542 1.00 0.00 C ATOM 33 NE ARG A 3 13.967 8.645 -7.935 1.00 0.00 N ATOM 34 CZ ARG A 3 13.512 9.367 -8.948 1.00 0.00 C ATOM 35 NH1 ARG A 3 12.815 8.819 -9.915 1.00 0.00 N ATOM 36 NH2 ARG A 3 13.761 10.654 -8.989 1.00 0.00 N ATOM 0 H ARG A 3 11.711 3.181 -9.154 1.00 0.00 H new ATOM 0 HA ARG A 3 11.647 5.477 -7.283 1.00 0.00 H new ATOM 0 HB2 ARG A 3 13.821 4.390 -7.147 1.00 0.00 H new ATOM 0 HB3 ARG A 3 13.882 4.176 -8.885 1.00 0.00 H new ATOM 0 HG2 ARG A 3 15.268 6.103 -7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 3 14.403 6.424 -9.290 1.00 0.00 H new ATOM 0 HD2 ARG A 3 12.435 7.209 -7.783 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.586 7.191 -6.462 1.00 0.00 H new ATOM 0 HE ARG A 3 14.714 9.055 -7.374 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.614 7.819 -9.896 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.474 9.393 -10.686 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.302 11.093 -8.244 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.414 11.216 -9.766 1.00 0.00 H new ATOM 50 N PRO A 4 10.121 5.980 -9.460 1.00 0.00 N ATOM 51 CA PRO A 4 9.542 6.697 -10.584 1.00 0.00 C ATOM 52 C PRO A 4 9.373 8.187 -10.209 1.00 0.00 C ATOM 53 O PRO A 4 10.225 9.015 -10.541 1.00 0.00 O ATOM 54 CB PRO A 4 8.253 5.909 -10.852 1.00 0.00 C ATOM 55 CG PRO A 4 7.789 5.441 -9.467 1.00 0.00 C ATOM 56 CD PRO A 4 9.040 5.543 -8.577 1.00 0.00 C ATOM 0 HA PRO A 4 10.139 6.743 -11.495 1.00 0.00 H new ATOM 0 HB2 PRO A 4 7.500 6.533 -11.332 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.436 5.064 -11.515 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.982 6.068 -9.088 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.410 4.419 -9.501 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.886 6.254 -7.766 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.273 4.582 -8.119 1.00 0.00 H new ATOM 64 N ASN A 5 8.296 8.514 -9.486 1.00 0.00 N ATOM 65 CA ASN A 5 7.822 9.828 -9.093 1.00 0.00 C ATOM 66 C ASN A 5 7.086 9.778 -7.725 1.00 0.00 C ATOM 67 O ASN A 5 7.599 10.273 -6.724 1.00 0.00 O ATOM 68 CB ASN A 5 6.978 10.384 -10.257 1.00 0.00 C ATOM 69 CG ASN A 5 5.909 9.412 -10.765 1.00 0.00 C ATOM 70 OD1 ASN A 5 4.801 9.368 -10.248 1.00 0.00 O ATOM 71 ND2 ASN A 5 6.238 8.542 -11.706 1.00 0.00 N ATOM 0 H ASN A 5 7.679 7.784 -9.130 1.00 0.00 H new ATOM 0 HA ASN A 5 8.650 10.516 -8.919 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.494 11.306 -9.934 1.00 0.00 H new ATOM 0 HB3 ASN A 5 7.641 10.644 -11.082 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.567 7.833 -12.002 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.162 8.581 -12.136 1.00 0.00 H new ATOM 78 N ASN A 6 5.908 9.136 -7.673 1.00 0.00 N ATOM 79 CA ASN A 6 5.154 8.796 -6.456 1.00 0.00 C ATOM 80 C ASN A 6 5.845 7.684 -5.607 1.00 0.00 C ATOM 81 O ASN A 6 7.009 7.369 -5.846 1.00 0.00 O ATOM 82 CB ASN A 6 3.713 8.438 -6.889 1.00 0.00 C ATOM 83 CG ASN A 6 3.638 7.125 -7.670 1.00 0.00 C ATOM 84 OD1 ASN A 6 3.529 6.056 -7.089 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.758 7.145 -8.986 1.00 0.00 N ATOM 0 H ASN A 6 5.432 8.825 -8.520 1.00 0.00 H new ATOM 0 HA ASN A 6 5.126 9.651 -5.781 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.080 8.366 -6.005 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.312 9.244 -7.503 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.759 6.271 -9.511 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.849 8.035 -9.476 1.00 0.00 H new ATOM 92 N ASN A 7 5.118 7.066 -4.653 1.00 0.00 N ATOM 93 CA ASN A 7 5.355 5.867 -3.810 1.00 0.00 C ATOM 94 C ASN A 7 6.615 5.925 -2.924 1.00 0.00 C ATOM 95 O ASN A 7 6.561 5.798 -1.700 1.00 0.00 O ATOM 96 CB ASN A 7 5.278 4.553 -4.636 1.00 0.00 C ATOM 97 CG ASN A 7 6.375 4.470 -5.692 1.00 0.00 C ATOM 98 OD1 ASN A 7 6.148 5.076 -6.835 1.00 0.00 O flip ATOM 99 ND2 ASN A 7 7.489 4.045 -5.432 1.00 0.00 N flip ATOM 0 H ASN A 7 4.206 7.458 -4.418 1.00 0.00 H new ATOM 0 HA ASN A 7 4.530 5.868 -3.098 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.358 3.699 -3.964 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.304 4.487 -5.121 1.00 0.00 H new ATOM 0 HD21 ASN A 7 7.661 3.575 -4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.248 4.160 -6.103 1.00 0.00 H new ATOM 106 N THR A 8 7.754 6.100 -3.583 1.00 0.00 N ATOM 107 CA THR A 8 9.133 6.046 -3.066 1.00 0.00 C ATOM 108 C THR A 8 9.515 7.286 -2.254 1.00 0.00 C ATOM 109 O THR A 8 10.475 7.266 -1.487 1.00 0.00 O ATOM 110 CB THR A 8 10.146 5.899 -4.225 1.00 0.00 C ATOM 111 OG1 THR A 8 11.408 5.497 -3.715 1.00 0.00 O ATOM 112 CG2 THR A 8 10.378 7.200 -5.011 1.00 0.00 C ATOM 0 H THR A 8 7.745 6.302 -4.583 1.00 0.00 H new ATOM 0 HA THR A 8 9.169 5.178 -2.408 1.00 0.00 H new ATOM 0 HB THR A 8 9.713 5.159 -4.898 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.362 5.438 -2.738 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.100 7.020 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.436 7.536 -5.444 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.763 7.967 -4.339 1.00 0.00 H new ATOM 120 N ARG A 9 8.787 8.380 -2.493 1.00 0.00 N ATOM 121 CA ARG A 9 9.046 9.741 -2.047 1.00 0.00 C ATOM 122 C ARG A 9 8.712 9.847 -0.536 1.00 0.00 C ATOM 123 O ARG A 9 7.742 10.505 -0.148 1.00 0.00 O ATOM 124 CB ARG A 9 8.132 10.678 -2.869 1.00 0.00 C ATOM 125 CG ARG A 9 6.740 10.141 -3.270 1.00 0.00 C ATOM 126 CD ARG A 9 5.667 11.206 -3.008 1.00 0.00 C ATOM 127 NE ARG A 9 5.641 11.568 -1.573 1.00 0.00 N ATOM 128 CZ ARG A 9 4.880 12.456 -0.963 1.00 0.00 C ATOM 129 NH1 ARG A 9 3.978 13.121 -1.644 1.00 0.00 N ATOM 130 NH2 ARG A 9 5.046 12.664 0.326 1.00 0.00 N ATOM 0 H ARG A 9 7.933 8.326 -3.049 1.00 0.00 H new ATOM 0 HA ARG A 9 10.090 10.017 -2.191 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.987 11.594 -2.297 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.663 10.952 -3.781 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.739 9.864 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.513 9.238 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.870 12.092 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.690 10.830 -3.313 1.00 0.00 H new ATOM 0 HE ARG A 9 6.298 11.064 -0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.866 12.951 -2.643 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.388 13.808 -1.174 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.756 12.142 0.840 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.465 13.348 0.811 1.00 0.00 H new ATOM 144 N LYS A 10 9.483 9.140 0.300 1.00 0.00 N ATOM 145 CA LYS A 10 9.254 8.906 1.733 1.00 0.00 C ATOM 146 C LYS A 10 10.507 9.342 2.524 1.00 0.00 C ATOM 147 O LYS A 10 11.502 8.626 2.524 1.00 0.00 O ATOM 148 CB LYS A 10 8.953 7.400 1.947 1.00 0.00 C ATOM 149 CG LYS A 10 7.833 6.807 1.065 1.00 0.00 C ATOM 150 CD LYS A 10 6.411 7.234 1.476 1.00 0.00 C ATOM 151 CE LYS A 10 5.835 6.379 2.618 1.00 0.00 C ATOM 152 NZ LYS A 10 5.477 5.014 2.162 1.00 0.00 N ATOM 0 H LYS A 10 10.337 8.687 -0.026 1.00 0.00 H new ATOM 0 HA LYS A 10 8.405 9.488 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.868 6.837 1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.686 7.247 2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.005 7.105 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.897 5.719 1.098 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.426 8.280 1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.752 7.166 0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.565 6.312 3.425 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.951 6.868 3.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.157 4.449 2.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.714 5.072 1.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.310 4.562 1.733 1.00 0.00 H new ATOM 166 N SER A 11 10.492 10.521 3.170 1.00 0.00 N ATOM 167 CA SER A 11 11.691 11.153 3.764 1.00 0.00 C ATOM 168 C SER A 11 12.738 11.486 2.677 1.00 0.00 C ATOM 169 O SER A 11 13.858 10.997 2.682 1.00 0.00 O ATOM 170 CB SER A 11 12.245 10.328 4.944 1.00 0.00 C ATOM 171 OG SER A 11 11.326 10.349 6.022 1.00 0.00 O ATOM 0 H SER A 11 9.642 11.070 3.297 1.00 0.00 H new ATOM 0 HA SER A 11 11.401 12.109 4.199 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.424 9.300 4.628 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.204 10.735 5.265 1.00 0.00 H new ATOM 0 HG SER A 11 11.683 9.822 6.767 1.00 0.00 H new ATOM 177 N ILE A 12 12.340 12.371 1.759 1.00 0.00 N ATOM 178 CA ILE A 12 12.973 12.765 0.480 1.00 0.00 C ATOM 179 C ILE A 12 14.336 13.499 0.562 1.00 0.00 C ATOM 180 O ILE A 12 14.988 13.729 -0.452 1.00 0.00 O ATOM 181 CB ILE A 12 11.932 13.621 -0.265 1.00 0.00 C ATOM 182 CG1 ILE A 12 10.605 12.864 -0.523 1.00 0.00 C ATOM 183 CG2 ILE A 12 12.418 14.242 -1.589 1.00 0.00 C ATOM 184 CD1 ILE A 12 9.400 13.811 -0.620 1.00 0.00 C ATOM 0 H ILE A 12 11.473 12.890 1.901 1.00 0.00 H new ATOM 0 HA ILE A 12 13.243 11.847 -0.041 1.00 0.00 H new ATOM 0 HB ILE A 12 11.759 14.443 0.429 1.00 0.00 H new ATOM 0 HG12 ILE A 12 10.690 12.292 -1.447 1.00 0.00 H new ATOM 0 HG13 ILE A 12 10.437 12.147 0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 12 11.612 14.825 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.271 14.892 -1.394 1.00 0.00 H new ATOM 0 HG23 ILE A 12 12.715 13.449 -2.275 1.00 0.00 H new ATOM 0 HD11 ILE A 12 8.495 13.231 -0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.296 14.364 0.314 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.553 14.511 -1.441 1.00 0.00 H new ATOM 196 N HIS A 13 14.800 13.807 1.770 1.00 0.00 N ATOM 197 CA HIS A 13 15.897 14.681 2.152 1.00 0.00 C ATOM 198 C HIS A 13 17.095 14.794 1.200 1.00 0.00 C ATOM 199 O HIS A 13 17.293 15.798 0.522 1.00 0.00 O ATOM 200 CB HIS A 13 16.279 14.243 3.578 1.00 0.00 C ATOM 201 CG HIS A 13 16.441 12.769 3.922 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.551 11.608 3.185 1.00 0.00 N flip ATOM 203 CD2 HIS A 13 16.373 12.341 5.241 1.00 0.00 C flip ATOM 204 CE1 HIS A 13 16.569 10.496 4.018 1.00 0.00 C flip ATOM 205 NE2 HIS A 13 16.426 11.002 5.241 1.00 0.00 N flip ATOM 0 H HIS A 13 14.363 13.401 2.597 1.00 0.00 H new ATOM 0 HA HIS A 13 15.549 15.712 2.098 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.220 14.735 3.823 1.00 0.00 H new ATOM 0 HB3 HIS A 13 15.523 14.648 4.251 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.292 12.974 6.112 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.675 9.458 3.737 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.364 10.433 6.085 1.00 0.00 H new ATOM 214 N ILE A 14 17.916 13.763 1.229 1.00 0.00 N ATOM 215 CA ILE A 14 19.215 13.644 0.559 1.00 0.00 C ATOM 216 C ILE A 14 19.090 13.721 -0.981 1.00 0.00 C ATOM 217 O ILE A 14 19.351 14.774 -1.559 1.00 0.00 O ATOM 218 CB ILE A 14 19.892 12.377 1.126 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.311 12.670 2.588 1.00 0.00 C ATOM 220 CG2 ILE A 14 21.102 11.861 0.322 1.00 0.00 C ATOM 221 CD1 ILE A 14 20.234 11.431 3.478 1.00 0.00 C ATOM 0 H ILE A 14 17.685 12.921 1.757 1.00 0.00 H new ATOM 0 HA ILE A 14 19.865 14.493 0.770 1.00 0.00 H new ATOM 0 HB ILE A 14 19.158 11.574 1.060 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.329 13.059 2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 14 19.668 13.448 2.998 1.00 0.00 H new ATOM 0 HG21 ILE A 14 21.505 10.969 0.803 1.00 0.00 H new ATOM 0 HG22 ILE A 14 20.787 11.616 -0.692 1.00 0.00 H new ATOM 0 HG23 ILE A 14 21.871 12.633 0.286 1.00 0.00 H new ATOM 0 HD11 ILE A 14 20.538 11.692 4.492 1.00 0.00 H new ATOM 0 HD12 ILE A 14 19.211 11.056 3.491 1.00 0.00 H new ATOM 0 HD13 ILE A 14 20.898 10.660 3.087 1.00 0.00 H new ATOM 233 N GLY A 15 18.708 12.626 -1.655 1.00 0.00 N ATOM 234 CA GLY A 15 18.467 12.570 -3.103 1.00 0.00 C ATOM 235 C GLY A 15 19.475 11.683 -3.858 1.00 0.00 C ATOM 236 O GLY A 15 19.191 10.502 -4.064 1.00 0.00 O ATOM 0 H GLY A 15 18.554 11.730 -1.193 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.459 12.195 -3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.508 13.580 -3.510 1.00 0.00 H new ATOM 240 N PRO A 16 20.650 12.207 -4.274 1.00 0.00 N ATOM 241 CA PRO A 16 21.665 11.433 -4.994 1.00 0.00 C ATOM 242 C PRO A 16 22.156 10.227 -4.194 1.00 0.00 C ATOM 243 O PRO A 16 22.169 9.095 -4.673 1.00 0.00 O ATOM 244 CB PRO A 16 22.796 12.413 -5.327 1.00 0.00 C ATOM 245 CG PRO A 16 22.632 13.539 -4.308 1.00 0.00 C ATOM 246 CD PRO A 16 21.126 13.564 -4.043 1.00 0.00 C ATOM 0 HA PRO A 16 21.247 11.002 -5.904 1.00 0.00 H new ATOM 0 HB2 PRO A 16 23.773 11.937 -5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 16 22.712 12.785 -6.348 1.00 0.00 H new ATOM 0 HG2 PRO A 16 23.197 13.341 -3.397 1.00 0.00 H new ATOM 0 HG3 PRO A 16 22.986 14.492 -4.702 1.00 0.00 H new ATOM 0 HD2 PRO A 16 20.916 13.882 -3.022 1.00 0.00 H new ATOM 0 HD3 PRO A 16 20.626 14.270 -4.706 1.00 0.00 H new ATOM 254 N GLY A 17 22.471 10.472 -2.927 1.00 0.00 N ATOM 255 CA GLY A 17 22.864 9.469 -1.936 1.00 0.00 C ATOM 256 C GLY A 17 21.761 8.475 -1.527 1.00 0.00 C ATOM 257 O GLY A 17 21.777 7.961 -0.410 1.00 0.00 O ATOM 0 H GLY A 17 22.460 11.417 -2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 17 23.709 8.905 -2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 17 23.214 9.985 -1.042 1.00 0.00 H new ATOM 261 N ARG A 18 20.820 8.161 -2.432 1.00 0.00 N ATOM 262 CA ARG A 18 19.732 7.203 -2.270 1.00 0.00 C ATOM 263 C ARG A 18 20.169 5.923 -1.536 1.00 0.00 C ATOM 264 O ARG A 18 19.595 5.549 -0.517 1.00 0.00 O ATOM 265 CB ARG A 18 19.182 6.926 -3.669 1.00 0.00 C ATOM 266 CG ARG A 18 17.896 6.106 -3.593 1.00 0.00 C ATOM 267 CD ARG A 18 17.223 6.186 -4.958 1.00 0.00 C ATOM 268 NE ARG A 18 15.996 5.375 -4.961 1.00 0.00 N ATOM 269 CZ ARG A 18 14.811 5.665 -4.456 1.00 0.00 C ATOM 270 NH1 ARG A 18 14.608 6.817 -3.876 1.00 0.00 N ATOM 271 NH2 ARG A 18 13.843 4.780 -4.515 1.00 0.00 N ATOM 0 H ARG A 18 20.804 8.601 -3.352 1.00 0.00 H new ATOM 0 HA ARG A 18 18.952 7.617 -1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 18 18.988 7.868 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 18 19.926 6.390 -4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.116 5.070 -3.334 1.00 0.00 H new ATOM 0 HG3 ARG A 18 17.237 6.496 -2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 18 16.984 7.223 -5.195 1.00 0.00 H new ATOM 0 HD3 ARG A 18 17.905 5.831 -5.731 1.00 0.00 H new ATOM 0 HE ARG A 18 16.071 4.465 -5.415 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.366 7.496 -3.812 1.00 0.00 H new ATOM 0 HH12 ARG A 18 13.691 7.038 -3.487 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.008 3.872 -4.950 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.926 5.000 -4.126 1.00 0.00 H new ATOM 285 N ALA A 19 21.276 5.322 -1.989 1.00 0.00 N ATOM 286 CA ALA A 19 21.812 4.061 -1.465 1.00 0.00 C ATOM 287 C ALA A 19 22.474 4.172 -0.069 1.00 0.00 C ATOM 288 O ALA A 19 23.040 3.200 0.428 1.00 0.00 O ATOM 289 CB ALA A 19 22.770 3.481 -2.513 1.00 0.00 C ATOM 0 H ALA A 19 21.837 5.709 -2.748 1.00 0.00 H new ATOM 0 HA ALA A 19 20.974 3.386 -1.295 1.00 0.00 H new ATOM 0 HB1 ALA A 19 23.183 2.541 -2.147 1.00 0.00 H new ATOM 0 HB2 ALA A 19 22.228 3.302 -3.442 1.00 0.00 H new ATOM 0 HB3 ALA A 19 23.580 4.187 -2.696 1.00 0.00 H new ATOM 295 N PHE A 20 22.360 5.332 0.590 1.00 0.00 N ATOM 296 CA PHE A 20 22.702 5.582 1.983 1.00 0.00 C ATOM 297 C PHE A 20 21.715 6.573 2.637 1.00 0.00 C ATOM 298 O PHE A 20 21.965 7.059 3.739 1.00 0.00 O ATOM 299 CB PHE A 20 24.170 6.005 2.092 1.00 0.00 C ATOM 300 CG PHE A 20 24.577 7.200 1.249 1.00 0.00 C ATOM 301 CD1 PHE A 20 24.426 8.506 1.763 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.229 6.994 0.014 1.00 0.00 C ATOM 303 CE1 PHE A 20 24.968 9.602 1.063 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.779 8.088 -0.682 1.00 0.00 C ATOM 305 CZ PHE A 20 25.653 9.388 -0.151 1.00 0.00 C ATOM 0 H PHE A 20 22.003 6.169 0.129 1.00 0.00 H new ATOM 0 HA PHE A 20 22.598 4.659 2.554 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.387 6.230 3.136 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.795 5.157 1.812 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.896 8.665 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 20 25.306 5.998 -0.397 1.00 0.00 H new ATOM 0 HE1 PHE A 20 24.859 10.603 1.455 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.295 7.932 -1.618 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.084 10.226 -0.678 1.00 0.00 H new ATOM 315 N TYR A 21 20.540 6.804 2.027 1.00 0.00 N ATOM 316 CA TYR A 21 19.476 7.692 2.515 1.00 0.00 C ATOM 317 C TYR A 21 18.617 7.105 3.656 1.00 0.00 C ATOM 318 O TYR A 21 17.404 7.276 3.730 1.00 0.00 O ATOM 319 CB TYR A 21 18.774 8.327 1.299 1.00 0.00 C ATOM 320 CG TYR A 21 17.445 7.820 0.765 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.014 6.483 0.899 1.00 0.00 C ATOM 322 CD2 TYR A 21 16.774 8.676 -0.142 1.00 0.00 C ATOM 323 CE1 TYR A 21 15.858 6.040 0.218 1.00 0.00 C ATOM 324 CE2 TYR A 21 15.674 8.211 -0.883 1.00 0.00 C ATOM 325 CZ TYR A 21 15.195 6.910 -0.665 1.00 0.00 C ATOM 326 OH TYR A 21 14.085 6.510 -1.350 1.00 0.00 O ATOM 0 H TYR A 21 20.297 6.357 1.143 1.00 0.00 H new ATOM 0 HA TYR A 21 19.896 8.528 3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 21 18.632 9.381 1.537 1.00 0.00 H new ATOM 0 HB3 TYR A 21 19.481 8.279 0.471 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.568 5.798 1.523 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.110 9.695 -0.265 1.00 0.00 H new ATOM 0 HE1 TYR A 21 15.486 5.038 0.375 1.00 0.00 H new ATOM 0 HE2 TYR A 21 15.201 8.850 -1.614 1.00 0.00 H new ATOM 0 HH TYR A 21 13.853 5.594 -1.090 1.00 0.00 H new ATOM 336 N THR A 22 19.323 6.455 4.588 1.00 0.00 N ATOM 337 CA THR A 22 18.872 5.800 5.826 1.00 0.00 C ATOM 338 C THR A 22 18.251 4.417 5.584 1.00 0.00 C ATOM 339 O THR A 22 17.282 4.271 4.844 1.00 0.00 O ATOM 340 CB THR A 22 18.001 6.691 6.739 1.00 0.00 C ATOM 341 OG1 THR A 22 16.676 6.814 6.291 1.00 0.00 O ATOM 342 CG2 THR A 22 18.573 8.099 6.921 1.00 0.00 C ATOM 0 H THR A 22 20.334 6.364 4.484 1.00 0.00 H new ATOM 0 HA THR A 22 19.789 5.632 6.391 1.00 0.00 H new ATOM 0 HB THR A 22 18.008 6.170 7.696 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.673 7.076 5.347 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.917 8.677 7.572 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.564 8.034 7.370 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.646 8.590 5.951 1.00 0.00 H new ATOM 350 N THR A 23 18.790 3.391 6.257 1.00 0.00 N ATOM 351 CA THR A 23 18.518 1.956 6.043 1.00 0.00 C ATOM 352 C THR A 23 17.020 1.666 6.067 1.00 0.00 C ATOM 353 O THR A 23 16.445 1.242 5.067 1.00 0.00 O ATOM 354 CB THR A 23 19.223 1.119 7.120 1.00 0.00 C ATOM 355 OG1 THR A 23 19.039 1.698 8.399 1.00 0.00 O ATOM 356 CG2 THR A 23 20.716 1.027 6.784 1.00 0.00 C ATOM 0 H THR A 23 19.464 3.544 7.007 1.00 0.00 H new ATOM 0 HA THR A 23 18.904 1.686 5.060 1.00 0.00 H new ATOM 0 HB THR A 23 18.792 0.118 7.139 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.493 1.151 9.074 1.00 0.00 H new ATOM 0 HG21 THR A 23 21.224 0.434 7.544 1.00 0.00 H new ATOM 0 HG22 THR A 23 20.841 0.553 5.810 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.145 2.028 6.758 1.00 0.00 H new ATOM 364 N GLY A 24 16.379 1.962 7.195 1.00 0.00 N ATOM 365 CA GLY A 24 14.917 1.989 7.326 1.00 0.00 C ATOM 366 C GLY A 24 14.178 2.530 6.077 1.00 0.00 C ATOM 367 O GLY A 24 13.168 1.958 5.668 1.00 0.00 O ATOM 0 H GLY A 24 16.866 2.194 8.061 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.563 0.979 7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.652 2.604 8.186 1.00 0.00 H new ATOM 371 N GLU A 25 14.700 3.586 5.424 1.00 0.00 N ATOM 372 CA GLU A 25 14.107 4.159 4.209 1.00 0.00 C ATOM 373 C GLU A 25 14.357 3.280 2.990 1.00 0.00 C ATOM 374 O GLU A 25 13.416 2.813 2.365 1.00 0.00 O ATOM 375 CB GLU A 25 14.695 5.545 3.936 1.00 0.00 C ATOM 376 CG GLU A 25 13.715 6.458 3.182 1.00 0.00 C ATOM 377 CD GLU A 25 14.306 7.841 2.932 1.00 0.00 C ATOM 378 OE1 GLU A 25 14.389 8.278 1.793 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.715 8.523 4.025 1.00 0.00 O ATOM 0 H GLU A 25 15.548 4.064 5.729 1.00 0.00 H new ATOM 0 HA GLU A 25 13.033 4.228 4.379 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.970 6.013 4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.611 5.440 3.354 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.450 5.999 2.230 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.794 6.555 3.756 1.00 0.00 H new ATOM 387 N ILE A 26 15.632 3.069 2.648 1.00 0.00 N ATOM 388 CA ILE A 26 16.085 2.303 1.484 1.00 0.00 C ATOM 389 C ILE A 26 15.489 0.883 1.460 1.00 0.00 C ATOM 390 O ILE A 26 14.967 0.417 0.449 1.00 0.00 O ATOM 391 CB ILE A 26 17.638 2.274 1.386 1.00 0.00 C ATOM 392 CG1 ILE A 26 18.393 2.957 2.536 1.00 0.00 C ATOM 393 CG2 ILE A 26 18.071 2.900 0.067 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.918 2.820 2.537 1.00 0.00 C ATOM 0 H ILE A 26 16.407 3.442 3.197 1.00 0.00 H new ATOM 0 HA ILE A 26 15.712 2.819 0.599 1.00 0.00 H new ATOM 0 HB ILE A 26 17.906 1.219 1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 26 18.147 4.019 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 26 18.015 2.556 3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 26 19.158 2.881 -0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.643 2.336 -0.761 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.722 3.932 0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 26 20.330 3.346 3.398 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.189 1.766 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 26 20.323 3.251 1.621 1.00 0.00 H new ATOM 406 N ILE A 27 15.529 0.212 2.611 1.00 0.00 N ATOM 407 CA ILE A 27 14.979 -1.121 2.831 1.00 0.00 C ATOM 408 C ILE A 27 13.439 -1.045 2.859 1.00 0.00 C ATOM 409 O ILE A 27 12.776 -1.871 2.231 1.00 0.00 O ATOM 410 CB ILE A 27 15.627 -1.772 4.072 1.00 0.00 C ATOM 411 CG1 ILE A 27 17.121 -2.129 3.843 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.876 -3.061 4.458 1.00 0.00 C ATOM 413 CD1 ILE A 27 18.021 -1.046 3.210 1.00 0.00 C ATOM 0 H ILE A 27 15.964 0.600 3.448 1.00 0.00 H new ATOM 0 HA ILE A 27 15.227 -1.787 2.005 1.00 0.00 H new ATOM 0 HB ILE A 27 15.564 -1.035 4.873 1.00 0.00 H new ATOM 0 HG12 ILE A 27 17.553 -2.406 4.805 1.00 0.00 H new ATOM 0 HG13 ILE A 27 17.162 -3.014 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.346 -3.507 5.335 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.837 -2.823 4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.913 -3.766 3.628 1.00 0.00 H new ATOM 0 HD11 ILE A 27 19.036 -1.430 3.108 1.00 0.00 H new ATOM 0 HD12 ILE A 27 17.634 -0.780 2.226 1.00 0.00 H new ATOM 0 HD13 ILE A 27 18.030 -0.162 3.848 1.00 0.00 H new ATOM 425 N GLY A 28 12.844 -0.024 3.504 1.00 0.00 N ATOM 426 CA GLY A 28 11.408 0.246 3.351 1.00 0.00 C ATOM 427 C GLY A 28 11.009 0.314 1.862 1.00 0.00 C ATOM 428 O GLY A 28 10.078 -0.360 1.426 1.00 0.00 O ATOM 0 H GLY A 28 13.331 0.619 4.128 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.833 -0.535 3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 28 11.158 1.187 3.841 1.00 0.00 H new ATOM 432 N ASP A 29 11.791 1.060 1.070 1.00 0.00 N ATOM 433 CA ASP A 29 11.724 1.200 -0.381 1.00 0.00 C ATOM 434 C ASP A 29 11.785 -0.146 -1.102 1.00 0.00 C ATOM 435 O ASP A 29 10.887 -0.468 -1.872 1.00 0.00 O ATOM 436 CB ASP A 29 12.814 2.172 -0.883 1.00 0.00 C ATOM 437 CG ASP A 29 12.285 3.229 -1.841 1.00 0.00 C ATOM 438 OD1 ASP A 29 12.513 4.416 -1.618 1.00 0.00 O ATOM 439 OD2 ASP A 29 11.583 2.790 -2.914 1.00 0.00 O ATOM 0 H ASP A 29 12.544 1.623 1.464 1.00 0.00 H new ATOM 0 HA ASP A 29 10.751 1.627 -0.624 1.00 0.00 H new ATOM 0 HB2 ASP A 29 13.273 2.666 -0.026 1.00 0.00 H new ATOM 0 HB3 ASP A 29 13.598 1.601 -1.380 1.00 0.00 H new ATOM 445 N ILE A 30 12.813 -0.950 -0.811 1.00 0.00 N ATOM 446 CA ILE A 30 12.882 -2.342 -1.258 1.00 0.00 C ATOM 447 C ILE A 30 11.561 -3.096 -0.989 1.00 0.00 C ATOM 448 O ILE A 30 11.008 -3.688 -1.911 1.00 0.00 O ATOM 449 CB ILE A 30 14.113 -3.028 -0.638 1.00 0.00 C ATOM 450 CG1 ILE A 30 15.439 -2.522 -1.248 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.045 -4.565 -0.695 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.709 -3.011 -2.679 1.00 0.00 C ATOM 0 H ILE A 30 13.618 -0.653 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 30 13.008 -2.363 -2.340 1.00 0.00 H new ATOM 0 HB ILE A 30 14.095 -2.744 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.433 -1.432 -1.245 1.00 0.00 H new ATOM 0 HG13 ILE A 30 16.263 -2.838 -0.608 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.943 -4.986 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.167 -4.911 -0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.977 -4.888 -1.734 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.660 -2.608 -3.028 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.751 -4.100 -2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.908 -2.672 -3.336 1.00 0.00 H new ATOM 464 N ARG A 31 11.007 -3.023 0.234 1.00 0.00 N ATOM 465 CA ARG A 31 9.697 -3.604 0.555 1.00 0.00 C ATOM 466 C ARG A 31 8.557 -3.045 -0.326 1.00 0.00 C ATOM 467 O ARG A 31 7.758 -3.816 -0.857 1.00 0.00 O ATOM 468 CB ARG A 31 9.384 -3.530 2.067 1.00 0.00 C ATOM 469 CG ARG A 31 10.021 -4.673 2.879 1.00 0.00 C ATOM 470 CD ARG A 31 11.527 -4.483 3.080 1.00 0.00 C ATOM 471 NE ARG A 31 12.158 -5.684 3.648 1.00 0.00 N ATOM 472 CZ ARG A 31 12.181 -6.094 4.902 1.00 0.00 C ATOM 473 NH1 ARG A 31 11.570 -5.396 5.828 1.00 0.00 N ATOM 474 NH2 ARG A 31 12.822 -7.205 5.197 1.00 0.00 N ATOM 0 H ARG A 31 11.456 -2.560 1.024 1.00 0.00 H new ATOM 0 HA ARG A 31 9.760 -4.663 0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.737 -2.576 2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.303 -3.552 2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.534 -4.738 3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.843 -5.620 2.369 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.994 -4.244 2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.701 -3.634 3.741 1.00 0.00 H new ATOM 0 HE ARG A 31 12.645 -6.282 2.981 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.078 -4.538 5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.586 -5.711 6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.291 -7.734 4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.850 -7.537 6.161 1.00 0.00 H new ATOM 488 N GLN A 32 8.483 -1.721 -0.529 1.00 0.00 N ATOM 489 CA GLN A 32 7.590 -1.142 -1.540 1.00 0.00 C ATOM 490 C GLN A 32 7.840 -1.673 -2.978 1.00 0.00 C ATOM 491 O GLN A 32 6.895 -1.943 -3.723 1.00 0.00 O ATOM 492 CB GLN A 32 7.512 0.390 -1.485 1.00 0.00 C ATOM 493 CG GLN A 32 7.734 1.064 -0.122 1.00 0.00 C ATOM 494 CD GLN A 32 7.328 2.532 -0.128 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.854 3.088 0.859 1.00 0.00 O ATOM 496 NE2 GLN A 32 7.487 3.206 -1.251 1.00 0.00 N ATOM 0 H GLN A 32 9.029 -1.035 -0.008 1.00 0.00 H new ATOM 0 HA GLN A 32 6.600 -1.503 -1.263 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.249 0.789 -2.182 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.531 0.690 -1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 32 7.162 0.535 0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.785 0.982 0.154 1.00 0.00 H new ATOM 0 HE21 GLN A 32 7.881 2.745 -2.071 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.216 4.188 -1.299 1.00 0.00 H new ATOM 505 N ALA A 33 9.103 -1.916 -3.358 1.00 0.00 N ATOM 506 CA ALA A 33 9.538 -2.225 -4.728 1.00 0.00 C ATOM 507 C ALA A 33 9.163 -3.633 -5.242 1.00 0.00 C ATOM 508 O ALA A 33 9.640 -4.060 -6.291 1.00 0.00 O ATOM 509 CB ALA A 33 11.043 -1.946 -4.853 1.00 0.00 C ATOM 0 H ALA A 33 9.878 -1.902 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 33 8.976 -1.564 -5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 33 11.372 -2.173 -5.867 1.00 0.00 H new ATOM 0 HB2 ALA A 33 11.238 -0.896 -4.635 1.00 0.00 H new ATOM 0 HB3 ALA A 33 11.589 -2.571 -4.146 1.00 0.00 H new ATOM 515 N HIS A 34 8.236 -4.308 -4.552 1.00 0.00 N ATOM 516 CA HIS A 34 7.551 -5.528 -4.969 1.00 0.00 C ATOM 517 C HIS A 34 6.150 -5.252 -5.570 1.00 0.00 C ATOM 518 O HIS A 34 5.547 -6.139 -6.171 1.00 0.00 O ATOM 519 CB HIS A 34 7.537 -6.546 -3.819 1.00 0.00 C ATOM 520 CG HIS A 34 8.929 -6.904 -3.352 1.00 0.00 C ATOM 521 ND1 HIS A 34 9.754 -7.786 -4.036 1.00 0.00 N ATOM 522 CD2 HIS A 34 9.704 -6.405 -2.338 1.00 0.00 C ATOM 523 CE1 HIS A 34 10.944 -7.789 -3.409 1.00 0.00 C ATOM 524 NE2 HIS A 34 10.972 -6.981 -2.350 1.00 0.00 N ATOM 0 H HIS A 34 7.928 -3.994 -3.632 1.00 0.00 H new ATOM 0 HA HIS A 34 8.114 -5.973 -5.789 1.00 0.00 H new ATOM 0 HB2 HIS A 34 6.969 -6.138 -2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.021 -7.450 -4.143 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.375 -5.664 -1.625 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.787 -8.383 -3.730 1.00 0.00 H new ATOM 0 HE2 HIS A 34 11.742 -6.822 -1.700 1.00 0.00 H new ATOM 533 N CYS A 35 5.689 -3.992 -5.537 1.00 0.00 N ATOM 534 CA CYS A 35 4.508 -3.406 -6.198 1.00 0.00 C ATOM 535 C CYS A 35 4.134 -3.978 -7.592 1.00 0.00 C ATOM 536 O CYS A 35 2.980 -3.858 -7.993 1.00 0.00 O ATOM 537 CB CYS A 35 4.819 -1.900 -6.286 1.00 0.00 C ATOM 538 SG CYS A 35 3.818 -0.804 -7.320 1.00 0.00 S ATOM 539 OXT CYS A 35 5.108 -4.592 -8.319 1.00 0.00 O ATOM 0 H CYS A 35 6.183 -3.285 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 35 3.624 -3.652 -5.610 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.780 -1.506 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.851 -1.806 -6.625 1.00 0.00 H new TER 544 CYS A 35