USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 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 5 ASN : amide:sc= 2.4 K(o=-0.38,f=-14!) USER MOD Set 1.2: A 6 ASN : amide:sc= -2.08! K(o=-0.38!,f=-5) USER MOD Set 1.3: A 7 ASN : amide:sc= -0.696 K(o=-0.38,f=-11!) USER MOD Set 2.1: A 2 THR OG1 : rot -31:sc= 1.74 USER MOD Set 2.2: A 32 GLN : amide:sc= 0.473 K(o=2.2,f=0.7) USER MOD Single : A 1 CYS N :NH3+ 137:sc= 0.284 (180deg=0.00243) USER MOD Single : A 8 THR OG1 : rot 19:sc= 0.941 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -79:sc= 0.0356 USER MOD Single : A 13 HIS : no HD1:sc= -0.88 K(o=-0.88,f=-2.9) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -66:sc= 0.656 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.05 USER MOD Single : A 34 HIS : no HD1:sc= -0.337 K(o=-0.34,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.674 -2.801 -0.510 1.00 0.00 N ATOM 2 CA CYS A 1 2.381 -1.963 -1.478 1.00 0.00 C ATOM 3 C CYS A 1 2.332 -0.461 -1.132 1.00 0.00 C ATOM 4 O CYS A 1 1.468 0.018 -0.395 1.00 0.00 O ATOM 5 CB CYS A 1 1.709 -2.038 -2.864 1.00 0.00 C ATOM 6 SG CYS A 1 1.148 -3.632 -3.507 1.00 0.00 S ATOM 0 H1 CYS A 1 1.117 -3.520 -1.015 1.00 0.00 H new ATOM 0 H2 CYS A 1 2.363 -3.270 0.112 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.038 -2.209 0.062 1.00 0.00 H new ATOM 0 HA CYS A 1 3.403 -2.342 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.845 -1.374 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.411 -1.624 -3.588 1.00 0.00 H new ATOM 12 N THR A 2 3.201 0.305 -1.796 1.00 0.00 N ATOM 13 CA THR A 2 3.145 1.766 -1.877 1.00 0.00 C ATOM 14 C THR A 2 4.022 2.297 -3.020 1.00 0.00 C ATOM 15 O THR A 2 5.002 1.676 -3.437 1.00 0.00 O ATOM 16 CB THR A 2 3.482 2.522 -0.588 1.00 0.00 C ATOM 17 OG1 THR A 2 3.039 1.916 0.609 1.00 0.00 O ATOM 18 CG2 THR A 2 2.920 3.949 -0.592 1.00 0.00 C ATOM 0 H THR A 2 3.990 -0.089 -2.309 1.00 0.00 H new ATOM 0 HA THR A 2 2.091 1.967 -2.071 1.00 0.00 H new ATOM 0 HB THR A 2 4.572 2.512 -0.592 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.208 1.425 0.439 1.00 0.00 H new ATOM 0 HG21 THR A 2 3.184 4.446 0.341 1.00 0.00 H new ATOM 0 HG22 THR A 2 3.341 4.504 -1.430 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.835 3.912 -0.690 1.00 0.00 H new ATOM 26 N ARG A 3 3.686 3.508 -3.463 1.00 0.00 N ATOM 27 CA ARG A 3 4.313 4.242 -4.540 1.00 0.00 C ATOM 28 C ARG A 3 5.337 5.365 -4.158 1.00 0.00 C ATOM 29 O ARG A 3 5.199 6.467 -4.699 1.00 0.00 O ATOM 30 CB ARG A 3 3.120 4.760 -5.371 1.00 0.00 C ATOM 31 CG ARG A 3 3.472 5.220 -6.788 1.00 0.00 C ATOM 32 CD ARG A 3 2.298 6.004 -7.366 1.00 0.00 C ATOM 33 NE ARG A 3 2.684 6.575 -8.676 1.00 0.00 N ATOM 34 CZ ARG A 3 3.653 7.451 -8.888 1.00 0.00 C ATOM 35 NH1 ARG A 3 4.028 8.284 -7.951 1.00 0.00 N ATOM 36 NH2 ARG A 3 4.301 7.455 -10.032 1.00 0.00 N ATOM 0 H ARG A 3 2.916 4.029 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 3 4.985 3.580 -5.087 1.00 0.00 H new ATOM 0 HB2 ARG A 3 2.372 3.970 -5.437 1.00 0.00 H new ATOM 0 HB3 ARG A 3 2.659 5.592 -4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 3 4.367 5.842 -6.770 1.00 0.00 H new ATOM 0 HG3 ARG A 3 3.695 4.359 -7.418 1.00 0.00 H new ATOM 0 HD2 ARG A 3 1.433 5.351 -7.482 1.00 0.00 H new ATOM 0 HD3 ARG A 3 2.006 6.801 -6.682 1.00 0.00 H new ATOM 0 HE ARG A 3 2.154 6.265 -9.490 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.571 8.265 -7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 3 4.777 8.952 -8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 3 4.057 6.782 -10.759 1.00 0.00 H new ATOM 0 HH22 ARG A 3 5.047 8.131 -10.193 1.00 0.00 H new ATOM 50 N PRO A 4 6.322 5.198 -3.238 1.00 0.00 N ATOM 51 CA PRO A 4 7.461 6.118 -3.125 1.00 0.00 C ATOM 52 C PRO A 4 8.451 5.597 -4.174 1.00 0.00 C ATOM 53 O PRO A 4 8.236 5.879 -5.352 1.00 0.00 O ATOM 54 CB PRO A 4 7.895 6.081 -1.658 1.00 0.00 C ATOM 55 CG PRO A 4 7.595 4.636 -1.266 1.00 0.00 C ATOM 56 CD PRO A 4 6.320 4.336 -2.060 1.00 0.00 C ATOM 0 HA PRO A 4 7.297 7.175 -3.336 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.951 6.323 -1.540 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.335 6.792 -1.050 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.410 3.964 -1.537 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.439 4.531 -0.192 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.289 3.287 -2.353 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.436 4.523 -1.450 1.00 0.00 H new ATOM 64 N ASN A 5 9.544 4.929 -3.783 1.00 0.00 N ATOM 65 CA ASN A 5 10.401 4.085 -4.627 1.00 0.00 C ATOM 66 C ASN A 5 10.540 4.476 -6.125 1.00 0.00 C ATOM 67 O ASN A 5 11.483 5.179 -6.485 1.00 0.00 O ATOM 68 CB ASN A 5 10.016 2.616 -4.352 1.00 0.00 C ATOM 69 CG ASN A 5 8.521 2.289 -4.424 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.879 2.522 -5.433 1.00 0.00 O ATOM 71 ND2 ASN A 5 7.915 1.743 -3.384 1.00 0.00 N ATOM 0 H ASN A 5 9.872 4.964 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 5 11.436 4.260 -4.333 1.00 0.00 H new ATOM 0 HB2 ASN A 5 10.541 1.983 -5.068 1.00 0.00 H new ATOM 0 HB3 ASN A 5 10.380 2.345 -3.361 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.921 1.521 -3.432 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.442 1.543 -2.534 1.00 0.00 H new ATOM 78 N ASN A 6 9.563 4.116 -6.977 1.00 0.00 N ATOM 79 CA ASN A 6 9.419 4.525 -8.392 1.00 0.00 C ATOM 80 C ASN A 6 9.489 6.054 -8.673 1.00 0.00 C ATOM 81 O ASN A 6 9.552 6.479 -9.822 1.00 0.00 O ATOM 82 CB ASN A 6 8.112 3.910 -8.953 1.00 0.00 C ATOM 83 CG ASN A 6 6.829 4.468 -8.320 1.00 0.00 C ATOM 84 OD1 ASN A 6 6.194 5.377 -8.838 1.00 0.00 O ATOM 85 ND2 ASN A 6 6.407 3.955 -7.176 1.00 0.00 N ATOM 0 H ASN A 6 8.808 3.496 -6.683 1.00 0.00 H new ATOM 0 HA ASN A 6 10.297 4.138 -8.910 1.00 0.00 H new ATOM 0 HB2 ASN A 6 8.076 4.081 -10.029 1.00 0.00 H new ATOM 0 HB3 ASN A 6 8.138 2.831 -8.802 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.561 4.317 -6.736 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.927 3.197 -6.734 1.00 0.00 H new ATOM 92 N ASN A 7 9.522 6.865 -7.614 1.00 0.00 N ATOM 93 CA ASN A 7 9.799 8.307 -7.561 1.00 0.00 C ATOM 94 C ASN A 7 10.567 8.704 -6.269 1.00 0.00 C ATOM 95 O ASN A 7 10.785 9.887 -6.029 1.00 0.00 O ATOM 96 CB ASN A 7 8.506 9.157 -7.708 1.00 0.00 C ATOM 97 CG ASN A 7 7.212 8.411 -8.040 1.00 0.00 C ATOM 98 OD1 ASN A 7 6.484 8.722 -8.983 1.00 0.00 O ATOM 99 ND2 ASN A 7 6.799 7.455 -7.227 1.00 0.00 N ATOM 0 H ASN A 7 9.338 6.496 -6.681 1.00 0.00 H new ATOM 0 HA ASN A 7 10.441 8.525 -8.415 1.00 0.00 H new ATOM 0 HB2 ASN A 7 8.352 9.702 -6.776 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.677 9.900 -8.487 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.901 6.999 -7.390 1.00 0.00 H new ATOM 0 HD22 ASN A 7 7.378 7.173 -6.436 1.00 0.00 H new ATOM 106 N THR A 8 10.914 7.731 -5.410 1.00 0.00 N ATOM 107 CA THR A 8 11.573 7.848 -4.103 1.00 0.00 C ATOM 108 C THR A 8 11.170 9.110 -3.308 1.00 0.00 C ATOM 109 O THR A 8 11.973 9.984 -3.001 1.00 0.00 O ATOM 110 CB THR A 8 13.086 7.656 -4.288 1.00 0.00 C ATOM 111 OG1 THR A 8 13.378 6.438 -4.956 1.00 0.00 O ATOM 112 CG2 THR A 8 13.804 7.531 -2.951 1.00 0.00 C ATOM 0 H THR A 8 10.722 6.755 -5.636 1.00 0.00 H new ATOM 0 HA THR A 8 11.214 7.048 -3.455 1.00 0.00 H new ATOM 0 HB THR A 8 13.415 8.528 -4.853 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.577 6.121 -5.423 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.872 7.396 -3.123 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.642 8.436 -2.365 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.413 6.671 -2.407 1.00 0.00 H new ATOM 120 N ARG A 9 9.877 9.183 -2.975 1.00 0.00 N ATOM 121 CA ARG A 9 9.214 10.311 -2.305 1.00 0.00 C ATOM 122 C ARG A 9 9.598 10.337 -0.814 1.00 0.00 C ATOM 123 O ARG A 9 10.276 11.240 -0.332 1.00 0.00 O ATOM 124 CB ARG A 9 7.688 10.187 -2.512 1.00 0.00 C ATOM 125 CG ARG A 9 7.293 10.093 -3.999 1.00 0.00 C ATOM 126 CD ARG A 9 6.009 9.280 -4.203 1.00 0.00 C ATOM 127 NE ARG A 9 4.813 10.123 -4.228 1.00 0.00 N ATOM 128 CZ ARG A 9 3.584 9.742 -4.525 1.00 0.00 C ATOM 129 NH1 ARG A 9 3.343 8.489 -4.853 1.00 0.00 N ATOM 130 NH2 ARG A 9 2.613 10.627 -4.464 1.00 0.00 N ATOM 0 H ARG A 9 9.231 8.420 -3.175 1.00 0.00 H new ATOM 0 HA ARG A 9 9.541 11.257 -2.736 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.325 9.303 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.194 11.049 -2.063 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.154 11.097 -4.401 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.106 9.634 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.078 8.725 -5.138 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.916 8.546 -3.403 1.00 0.00 H new ATOM 0 HE ARG A 9 4.942 11.107 -3.992 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.106 7.812 -4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.393 8.195 -5.082 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.816 11.589 -4.191 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.657 10.352 -4.690 1.00 0.00 H new ATOM 144 N LYS A 10 9.195 9.300 -0.072 1.00 0.00 N ATOM 145 CA LYS A 10 9.668 9.047 1.294 1.00 0.00 C ATOM 146 C LYS A 10 11.147 8.581 1.285 1.00 0.00 C ATOM 147 O LYS A 10 11.411 7.403 1.521 1.00 0.00 O ATOM 148 CB LYS A 10 8.731 8.028 1.979 1.00 0.00 C ATOM 149 CG LYS A 10 7.308 8.552 2.251 1.00 0.00 C ATOM 150 CD LYS A 10 7.282 9.613 3.369 1.00 0.00 C ATOM 151 CE LYS A 10 5.836 9.965 3.756 1.00 0.00 C ATOM 152 NZ LYS A 10 5.795 10.954 4.858 1.00 0.00 N ATOM 0 H LYS A 10 8.525 8.606 -0.405 1.00 0.00 H new ATOM 0 HA LYS A 10 9.639 9.971 1.872 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.664 7.138 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.178 7.720 2.924 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.899 8.981 1.336 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.663 7.719 2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.816 9.240 4.243 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.803 10.511 3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.313 10.365 2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.308 9.060 4.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.805 11.169 5.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.273 10.562 5.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.277 11.826 4.560 1.00 0.00 H new ATOM 166 N SER A 11 12.076 9.507 0.979 1.00 0.00 N ATOM 167 CA SER A 11 13.554 9.401 1.046 1.00 0.00 C ATOM 168 C SER A 11 14.267 10.437 0.141 1.00 0.00 C ATOM 169 O SER A 11 14.892 10.101 -0.862 1.00 0.00 O ATOM 170 CB SER A 11 14.047 7.959 0.790 1.00 0.00 C ATOM 171 OG SER A 11 15.459 7.906 0.741 1.00 0.00 O ATOM 0 H SER A 11 11.791 10.429 0.650 1.00 0.00 H new ATOM 0 HA SER A 11 13.834 9.650 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.682 7.301 1.579 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.633 7.591 -0.149 1.00 0.00 H new ATOM 0 HG SER A 11 15.768 8.212 -0.137 1.00 0.00 H new ATOM 177 N ILE A 12 14.185 11.724 0.517 1.00 0.00 N ATOM 178 CA ILE A 12 14.875 12.848 -0.150 1.00 0.00 C ATOM 179 C ILE A 12 15.775 13.701 0.771 1.00 0.00 C ATOM 180 O ILE A 12 16.635 14.432 0.296 1.00 0.00 O ATOM 181 CB ILE A 12 13.876 13.752 -0.909 1.00 0.00 C ATOM 182 CG1 ILE A 12 12.464 13.154 -1.063 1.00 0.00 C ATOM 183 CG2 ILE A 12 14.461 14.181 -2.266 1.00 0.00 C ATOM 184 CD1 ILE A 12 11.456 14.115 -1.693 1.00 0.00 C ATOM 0 H ILE A 12 13.623 12.023 1.314 1.00 0.00 H new ATOM 0 HA ILE A 12 15.550 12.369 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 12 13.736 14.634 -0.285 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.525 12.253 -1.674 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.099 12.850 -0.082 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.745 14.817 -2.786 1.00 0.00 H new ATOM 0 HG22 ILE A 12 15.386 14.734 -2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.667 13.297 -2.869 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.485 13.625 -1.769 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.365 15.006 -1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 12 11.798 14.400 -2.688 1.00 0.00 H new ATOM 196 N HIS A 13 15.543 13.635 2.083 1.00 0.00 N ATOM 197 CA HIS A 13 16.082 14.477 3.146 1.00 0.00 C ATOM 198 C HIS A 13 17.552 14.881 3.066 1.00 0.00 C ATOM 199 O HIS A 13 17.911 16.057 3.052 1.00 0.00 O ATOM 200 CB HIS A 13 15.673 13.840 4.477 1.00 0.00 C ATOM 201 CG HIS A 13 16.013 12.411 4.849 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.039 12.026 6.183 1.00 0.00 N ATOM 203 CD2 HIS A 13 16.101 11.229 4.144 1.00 0.00 C ATOM 204 CE1 HIS A 13 16.099 10.687 6.223 1.00 0.00 C ATOM 205 NE2 HIS A 13 16.094 10.140 5.009 1.00 0.00 N ATOM 0 H HIS A 13 14.915 12.925 2.460 1.00 0.00 H new ATOM 0 HA HIS A 13 15.639 15.466 3.026 1.00 0.00 H new ATOM 0 HB2 HIS A 13 16.089 14.471 5.262 1.00 0.00 H new ATOM 0 HB3 HIS A 13 14.588 13.926 4.540 1.00 0.00 H new ATOM 0 HD2 HIS A 13 16.166 11.159 3.068 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.146 10.116 7.138 1.00 0.00 H new ATOM 0 HE2 HIS A 13 16.087 9.149 4.768 1.00 0.00 H new ATOM 214 N ILE A 14 18.381 13.856 3.050 1.00 0.00 N ATOM 215 CA ILE A 14 19.816 13.939 2.753 1.00 0.00 C ATOM 216 C ILE A 14 20.032 14.130 1.216 1.00 0.00 C ATOM 217 O ILE A 14 19.521 15.096 0.658 1.00 0.00 O ATOM 218 CB ILE A 14 20.575 12.809 3.483 1.00 0.00 C ATOM 219 CG1 ILE A 14 20.535 12.942 5.029 1.00 0.00 C ATOM 220 CG2 ILE A 14 22.075 12.775 3.099 1.00 0.00 C ATOM 221 CD1 ILE A 14 19.180 12.692 5.696 1.00 0.00 C ATOM 0 H ILE A 14 18.073 12.904 3.249 1.00 0.00 H new ATOM 0 HA ILE A 14 20.283 14.833 3.166 1.00 0.00 H new ATOM 0 HB ILE A 14 20.060 11.901 3.169 1.00 0.00 H new ATOM 0 HG12 ILE A 14 21.258 12.244 5.451 1.00 0.00 H new ATOM 0 HG13 ILE A 14 20.867 13.945 5.295 1.00 0.00 H new ATOM 0 HG21 ILE A 14 22.570 11.965 3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 14 22.172 12.612 2.026 1.00 0.00 H new ATOM 0 HG23 ILE A 14 22.540 13.724 3.365 1.00 0.00 H new ATOM 0 HD11 ILE A 14 19.278 12.814 6.775 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.450 13.406 5.315 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.847 11.678 5.474 1.00 0.00 H new ATOM 233 N GLY A 15 20.888 13.351 0.537 1.00 0.00 N ATOM 234 CA GLY A 15 21.226 13.530 -0.885 1.00 0.00 C ATOM 235 C GLY A 15 22.717 13.303 -1.196 1.00 0.00 C ATOM 236 O GLY A 15 23.074 12.248 -1.722 1.00 0.00 O ATOM 0 H GLY A 15 21.374 12.565 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 15 20.630 12.840 -1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.949 14.538 -1.192 1.00 0.00 H new ATOM 240 N PRO A 16 23.613 14.260 -0.870 1.00 0.00 N ATOM 241 CA PRO A 16 25.056 14.142 -1.119 1.00 0.00 C ATOM 242 C PRO A 16 25.662 12.882 -0.483 1.00 0.00 C ATOM 243 O PRO A 16 26.333 12.080 -1.137 1.00 0.00 O ATOM 244 CB PRO A 16 25.678 15.456 -0.618 1.00 0.00 C ATOM 245 CG PRO A 16 24.649 15.995 0.379 1.00 0.00 C ATOM 246 CD PRO A 16 23.315 15.519 -0.201 1.00 0.00 C ATOM 0 HA PRO A 16 25.270 14.008 -2.179 1.00 0.00 H new ATOM 0 HB2 PRO A 16 26.644 15.285 -0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 16 25.846 16.156 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 16 24.815 15.601 1.382 1.00 0.00 H new ATOM 0 HG3 PRO A 16 24.691 17.082 0.453 1.00 0.00 H new ATOM 0 HD2 PRO A 16 22.572 15.381 0.584 1.00 0.00 H new ATOM 0 HD3 PRO A 16 22.908 16.249 -0.900 1.00 0.00 H new ATOM 254 N GLY A 17 25.344 12.688 0.793 1.00 0.00 N ATOM 255 CA GLY A 17 25.592 11.468 1.565 1.00 0.00 C ATOM 256 C GLY A 17 24.428 10.472 1.427 1.00 0.00 C ATOM 257 O GLY A 17 23.864 10.030 2.421 1.00 0.00 O ATOM 0 H GLY A 17 24.884 13.411 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 17 26.516 11.001 1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 17 25.733 11.722 2.615 1.00 0.00 H new ATOM 261 N ARG A 18 24.049 10.138 0.186 1.00 0.00 N ATOM 262 CA ARG A 18 22.882 9.346 -0.229 1.00 0.00 C ATOM 263 C ARG A 18 22.501 8.214 0.740 1.00 0.00 C ATOM 264 O ARG A 18 21.368 8.151 1.207 1.00 0.00 O ATOM 265 CB ARG A 18 23.000 8.849 -1.682 1.00 0.00 C ATOM 266 CG ARG A 18 24.349 8.251 -2.096 1.00 0.00 C ATOM 267 CD ARG A 18 25.421 9.345 -2.223 1.00 0.00 C ATOM 268 NE ARG A 18 26.323 9.044 -3.327 1.00 0.00 N ATOM 269 CZ ARG A 18 27.401 9.704 -3.708 1.00 0.00 C ATOM 270 NH1 ARG A 18 27.773 10.791 -3.070 1.00 0.00 N ATOM 271 NH2 ARG A 18 28.085 9.260 -4.742 1.00 0.00 N ATOM 0 H ARG A 18 24.596 10.440 -0.621 1.00 0.00 H new ATOM 0 HA ARG A 18 22.046 10.044 -0.187 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.229 8.097 -1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.779 9.684 -2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.664 7.512 -1.360 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.243 7.729 -3.047 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.946 10.312 -2.386 1.00 0.00 H new ATOM 0 HD3 ARG A 18 25.985 9.420 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 18 26.092 8.216 -3.876 1.00 0.00 H new ATOM 0 HH11 ARG A 18 27.228 11.128 -2.276 1.00 0.00 H new ATOM 0 HH12 ARG A 18 28.607 11.297 -3.368 1.00 0.00 H new ATOM 0 HH21 ARG A 18 27.779 8.420 -5.233 1.00 0.00 H new ATOM 0 HH22 ARG A 18 28.921 9.756 -5.052 1.00 0.00 H new ATOM 285 N ALA A 19 23.466 7.387 1.157 1.00 0.00 N ATOM 286 CA ALA A 19 23.189 6.199 1.975 1.00 0.00 C ATOM 287 C ALA A 19 22.768 6.539 3.423 1.00 0.00 C ATOM 288 O ALA A 19 22.290 5.674 4.155 1.00 0.00 O ATOM 289 CB ALA A 19 24.415 5.278 1.944 1.00 0.00 C ATOM 0 H ALA A 19 24.454 7.520 0.940 1.00 0.00 H new ATOM 0 HA ALA A 19 22.330 5.685 1.543 1.00 0.00 H new ATOM 0 HB1 ALA A 19 24.220 4.392 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 19 24.619 4.978 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 19 25.279 5.808 2.345 1.00 0.00 H new ATOM 295 N PHE A 20 22.818 7.824 3.792 1.00 0.00 N ATOM 296 CA PHE A 20 22.258 8.366 5.026 1.00 0.00 C ATOM 297 C PHE A 20 20.721 8.497 4.993 1.00 0.00 C ATOM 298 O PHE A 20 20.148 8.903 6.003 1.00 0.00 O ATOM 299 CB PHE A 20 22.919 9.713 5.379 1.00 0.00 C ATOM 300 CG PHE A 20 24.439 9.797 5.440 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.251 8.639 5.485 1.00 0.00 C ATOM 302 CD2 PHE A 20 25.049 11.072 5.426 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.656 8.756 5.424 1.00 0.00 C ATOM 304 CE2 PHE A 20 26.453 11.191 5.375 1.00 0.00 C ATOM 305 CZ PHE A 20 27.254 10.031 5.353 1.00 0.00 C ATOM 0 H PHE A 20 23.266 8.537 3.216 1.00 0.00 H new ATOM 0 HA PHE A 20 22.484 7.644 5.810 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.578 10.448 4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 20 22.533 10.024 6.350 1.00 0.00 H new ATOM 0 HD1 PHE A 20 24.795 7.664 5.566 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.436 11.961 5.455 1.00 0.00 H new ATOM 0 HE1 PHE A 20 27.273 7.870 5.432 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.913 12.168 5.353 1.00 0.00 H new ATOM 0 HZ PHE A 20 28.328 10.119 5.282 1.00 0.00 H new ATOM 315 N TYR A 21 20.030 8.122 3.897 1.00 0.00 N ATOM 316 CA TYR A 21 18.552 8.022 3.954 1.00 0.00 C ATOM 317 C TYR A 21 18.074 6.845 4.835 1.00 0.00 C ATOM 318 O TYR A 21 16.884 6.739 5.114 1.00 0.00 O ATOM 319 CB TYR A 21 17.845 7.917 2.588 1.00 0.00 C ATOM 320 CG TYR A 21 18.573 7.269 1.430 1.00 0.00 C ATOM 321 CD1 TYR A 21 19.248 6.040 1.606 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.535 7.877 0.152 1.00 0.00 C ATOM 323 CE1 TYR A 21 19.948 5.467 0.526 1.00 0.00 C ATOM 324 CE2 TYR A 21 19.238 7.299 -0.922 1.00 0.00 C ATOM 325 CZ TYR A 21 19.968 6.117 -0.718 1.00 0.00 C ATOM 326 OH TYR A 21 20.702 5.597 -1.739 1.00 0.00 O ATOM 0 H TYR A 21 20.447 7.891 2.995 1.00 0.00 H new ATOM 0 HA TYR A 21 18.265 8.975 4.398 1.00 0.00 H new ATOM 0 HB2 TYR A 21 16.916 7.368 2.740 1.00 0.00 H new ATOM 0 HB3 TYR A 21 17.572 8.927 2.281 1.00 0.00 H new ATOM 0 HD1 TYR A 21 19.227 5.542 2.564 1.00 0.00 H new ATOM 0 HD2 TYR A 21 17.967 8.783 0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 21 20.468 4.529 0.655 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.216 7.762 -1.897 1.00 0.00 H new ATOM 0 HH TYR A 21 20.608 6.165 -2.532 1.00 0.00 H new ATOM 336 N THR A 22 18.990 5.998 5.322 1.00 0.00 N ATOM 337 CA THR A 22 18.754 4.977 6.354 1.00 0.00 C ATOM 338 C THR A 22 18.108 3.680 5.855 1.00 0.00 C ATOM 339 O THR A 22 17.089 3.697 5.167 1.00 0.00 O ATOM 340 CB THR A 22 18.036 5.539 7.601 1.00 0.00 C ATOM 341 OG1 THR A 22 16.635 5.489 7.481 1.00 0.00 O ATOM 342 CG2 THR A 22 18.432 6.990 7.913 1.00 0.00 C ATOM 0 H THR A 22 19.956 6.005 4.995 1.00 0.00 H new ATOM 0 HA THR A 22 19.759 4.684 6.659 1.00 0.00 H new ATOM 0 HB THR A 22 18.359 4.893 8.417 1.00 0.00 H new ATOM 0 HG1 THR A 22 16.346 6.092 6.764 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.896 7.331 8.799 1.00 0.00 H new ATOM 0 HG22 THR A 22 19.505 7.043 8.095 1.00 0.00 H new ATOM 0 HG23 THR A 22 18.176 7.627 7.067 1.00 0.00 H new ATOM 350 N THR A 23 18.679 2.537 6.268 1.00 0.00 N ATOM 351 CA THR A 23 18.357 1.177 5.804 1.00 0.00 C ATOM 352 C THR A 23 16.861 0.913 5.903 1.00 0.00 C ATOM 353 O THR A 23 16.201 0.702 4.892 1.00 0.00 O ATOM 354 CB THR A 23 19.123 0.139 6.636 1.00 0.00 C ATOM 355 OG1 THR A 23 19.075 0.471 8.011 1.00 0.00 O ATOM 356 CG2 THR A 23 20.575 0.085 6.151 1.00 0.00 C ATOM 0 H THR A 23 19.417 2.536 6.972 1.00 0.00 H new ATOM 0 HA THR A 23 18.657 1.093 4.760 1.00 0.00 H new ATOM 0 HB THR A 23 18.659 -0.839 6.510 1.00 0.00 H new ATOM 0 HG1 THR A 23 19.566 -0.202 8.527 1.00 0.00 H new ATOM 0 HG21 THR A 23 21.127 -0.650 6.737 1.00 0.00 H new ATOM 0 HG22 THR A 23 20.597 -0.199 5.099 1.00 0.00 H new ATOM 0 HG23 THR A 23 21.036 1.065 6.272 1.00 0.00 H new ATOM 364 N GLY A 24 16.318 1.000 7.114 1.00 0.00 N ATOM 365 CA GLY A 24 14.873 1.025 7.362 1.00 0.00 C ATOM 366 C GLY A 24 14.049 1.769 6.282 1.00 0.00 C ATOM 367 O GLY A 24 13.016 1.259 5.847 1.00 0.00 O ATOM 0 H GLY A 24 16.875 1.056 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 24 14.512 -0.001 7.434 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.691 1.496 8.328 1.00 0.00 H new ATOM 371 N GLU A 25 14.506 2.942 5.800 1.00 0.00 N ATOM 372 CA GLU A 25 13.772 3.742 4.811 1.00 0.00 C ATOM 373 C GLU A 25 13.864 3.149 3.402 1.00 0.00 C ATOM 374 O GLU A 25 12.854 2.833 2.783 1.00 0.00 O ATOM 375 CB GLU A 25 14.293 5.181 4.839 1.00 0.00 C ATOM 376 CG GLU A 25 13.148 6.200 4.664 1.00 0.00 C ATOM 377 CD GLU A 25 13.590 7.657 4.784 1.00 0.00 C ATOM 378 OE1 GLU A 25 13.115 8.502 4.035 1.00 0.00 O ATOM 379 OE2 GLU A 25 14.489 7.953 5.749 1.00 0.00 O ATOM 0 H GLU A 25 15.392 3.357 6.087 1.00 0.00 H new ATOM 0 HA GLU A 25 12.715 3.732 5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 25 14.805 5.366 5.784 1.00 0.00 H new ATOM 0 HB3 GLU A 25 15.028 5.318 4.046 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.688 6.050 3.687 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.381 6.001 5.412 1.00 0.00 H new ATOM 387 N ILE A 26 15.094 2.971 2.909 1.00 0.00 N ATOM 388 CA ILE A 26 15.408 2.369 1.611 1.00 0.00 C ATOM 389 C ILE A 26 14.753 0.975 1.462 1.00 0.00 C ATOM 390 O ILE A 26 14.053 0.696 0.492 1.00 0.00 O ATOM 391 CB ILE A 26 16.949 2.317 1.372 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.820 2.684 2.583 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.338 3.247 0.222 1.00 0.00 C ATOM 394 CD1 ILE A 26 19.300 2.304 2.516 1.00 0.00 C ATOM 0 H ILE A 26 15.929 3.253 3.423 1.00 0.00 H new ATOM 0 HA ILE A 26 14.982 3.006 0.836 1.00 0.00 H new ATOM 0 HB ILE A 26 17.147 1.269 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.754 3.762 2.734 1.00 0.00 H new ATOM 0 HG13 ILE A 26 17.389 2.212 3.466 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.416 3.201 0.066 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.826 2.934 -0.688 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.050 4.269 0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.799 2.620 3.432 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.394 1.224 2.406 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.764 2.798 1.662 1.00 0.00 H new ATOM 406 N ILE A 27 14.929 0.114 2.468 1.00 0.00 N ATOM 407 CA ILE A 27 14.307 -1.205 2.603 1.00 0.00 C ATOM 408 C ILE A 27 12.780 -1.079 2.677 1.00 0.00 C ATOM 409 O ILE A 27 12.104 -1.798 1.939 1.00 0.00 O ATOM 410 CB ILE A 27 14.909 -1.976 3.803 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.295 -2.583 3.480 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.022 -3.117 4.337 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.279 -1.662 2.745 1.00 0.00 C ATOM 0 H ILE A 27 15.543 0.331 3.253 1.00 0.00 H new ATOM 0 HA ILE A 27 14.528 -1.795 1.713 1.00 0.00 H new ATOM 0 HB ILE A 27 14.992 -1.209 4.573 1.00 0.00 H new ATOM 0 HG12 ILE A 27 16.756 -2.902 4.415 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.146 -3.478 2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.520 -3.603 5.176 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.066 -2.710 4.668 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.851 -3.846 3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.215 -2.193 2.572 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.851 -1.361 1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.471 -0.777 3.351 1.00 0.00 H new ATOM 425 N GLY A 28 12.231 -0.174 3.508 1.00 0.00 N ATOM 426 CA GLY A 28 10.797 0.150 3.527 1.00 0.00 C ATOM 427 C GLY A 28 10.241 0.473 2.129 1.00 0.00 C ATOM 428 O GLY A 28 9.315 -0.184 1.653 1.00 0.00 O ATOM 0 H GLY A 28 12.776 0.355 4.189 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.245 -0.690 3.948 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.630 1.003 4.185 1.00 0.00 H new ATOM 432 N ASP A 29 10.889 1.411 1.428 1.00 0.00 N ATOM 433 CA ASP A 29 10.633 1.789 0.045 1.00 0.00 C ATOM 434 C ASP A 29 10.668 0.593 -0.910 1.00 0.00 C ATOM 435 O ASP A 29 9.756 0.399 -1.718 1.00 0.00 O ATOM 436 CB ASP A 29 11.639 2.871 -0.368 1.00 0.00 C ATOM 437 CG ASP A 29 11.130 4.295 -0.202 1.00 0.00 C ATOM 438 OD1 ASP A 29 10.847 4.959 -1.196 1.00 0.00 O ATOM 439 OD2 ASP A 29 11.041 4.752 1.069 1.00 0.00 O ATOM 0 H ASP A 29 11.648 1.954 1.840 1.00 0.00 H new ATOM 0 HA ASP A 29 9.620 2.187 -0.022 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.547 2.751 0.223 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.915 2.715 -1.411 1.00 0.00 H new ATOM 445 N ILE A 30 11.721 -0.217 -0.804 1.00 0.00 N ATOM 446 CA ILE A 30 11.855 -1.425 -1.602 1.00 0.00 C ATOM 447 C ILE A 30 10.765 -2.470 -1.259 1.00 0.00 C ATOM 448 O ILE A 30 10.206 -3.078 -2.165 1.00 0.00 O ATOM 449 CB ILE A 30 13.296 -1.934 -1.471 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.289 -0.972 -2.164 1.00 0.00 C ATOM 451 CG2 ILE A 30 13.447 -3.335 -2.087 1.00 0.00 C ATOM 452 CD1 ILE A 30 15.742 -1.202 -1.724 1.00 0.00 C ATOM 0 H ILE A 30 12.499 -0.052 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 30 11.678 -1.208 -2.656 1.00 0.00 H new ATOM 0 HB ILE A 30 13.523 -1.983 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.217 -1.098 -3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.005 0.057 -1.943 1.00 0.00 H new ATOM 0 HG21 ILE A 30 14.479 -3.670 -1.980 1.00 0.00 H new ATOM 0 HG22 ILE A 30 12.784 -4.031 -1.574 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.186 -3.298 -3.145 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.395 -0.499 -2.242 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.825 -1.049 -0.648 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.039 -2.222 -1.969 1.00 0.00 H new ATOM 464 N ARG A 31 10.398 -2.648 0.024 1.00 0.00 N ATOM 465 CA ARG A 31 9.278 -3.505 0.431 1.00 0.00 C ATOM 466 C ARG A 31 7.976 -3.042 -0.258 1.00 0.00 C ATOM 467 O ARG A 31 7.298 -3.802 -0.948 1.00 0.00 O ATOM 468 CB ARG A 31 9.075 -3.567 1.964 1.00 0.00 C ATOM 469 CG ARG A 31 10.192 -4.104 2.886 1.00 0.00 C ATOM 470 CD ARG A 31 11.147 -5.150 2.295 1.00 0.00 C ATOM 471 NE ARG A 31 12.240 -4.504 1.552 1.00 0.00 N ATOM 472 CZ ARG A 31 13.362 -5.057 1.127 1.00 0.00 C ATOM 473 NH1 ARG A 31 13.497 -6.361 1.155 1.00 0.00 N ATOM 474 NH2 ARG A 31 14.340 -4.291 0.695 1.00 0.00 N ATOM 0 H ARG A 31 10.874 -2.199 0.806 1.00 0.00 H new ATOM 0 HA ARG A 31 9.531 -4.516 0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.842 -2.556 2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 31 8.189 -4.175 2.146 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.787 -3.256 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.722 -4.536 3.769 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.560 -5.765 3.095 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.596 -5.817 1.632 1.00 0.00 H new ATOM 0 HE ARG A 31 12.117 -3.514 1.340 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.737 -6.945 1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.362 -6.791 0.828 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.229 -3.277 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.209 -4.711 0.365 1.00 0.00 H new ATOM 488 N GLN A 32 7.674 -1.752 -0.088 1.00 0.00 N ATOM 489 CA GLN A 32 6.552 -1.014 -0.663 1.00 0.00 C ATOM 490 C GLN A 32 6.446 -1.222 -2.195 1.00 0.00 C ATOM 491 O GLN A 32 5.343 -1.262 -2.738 1.00 0.00 O ATOM 492 CB GLN A 32 6.778 0.458 -0.291 1.00 0.00 C ATOM 493 CG GLN A 32 6.117 0.707 1.071 1.00 0.00 C ATOM 494 CD GLN A 32 6.381 2.107 1.595 1.00 0.00 C ATOM 495 OE1 GLN A 32 7.512 2.547 1.752 1.00 0.00 O ATOM 496 NE2 GLN A 32 5.330 2.848 1.866 1.00 0.00 N ATOM 0 H GLN A 32 8.253 -1.153 0.500 1.00 0.00 H new ATOM 0 HA GLN A 32 5.602 -1.373 -0.267 1.00 0.00 H new ATOM 0 HB2 GLN A 32 7.844 0.680 -0.244 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.349 1.113 -1.049 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.042 0.551 0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.487 -0.023 1.791 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.392 2.471 1.731 1.00 0.00 H new ATOM 0 HE22 GLN A 32 5.452 3.800 2.211 1.00 0.00 H new ATOM 505 N ALA A 33 7.583 -1.387 -2.890 1.00 0.00 N ATOM 506 CA ALA A 33 7.644 -1.664 -4.329 1.00 0.00 C ATOM 507 C ALA A 33 7.285 -3.101 -4.762 1.00 0.00 C ATOM 508 O ALA A 33 7.148 -3.354 -5.958 1.00 0.00 O ATOM 509 CB ALA A 33 9.058 -1.336 -4.827 1.00 0.00 C ATOM 0 H ALA A 33 8.504 -1.330 -2.455 1.00 0.00 H new ATOM 0 HA ALA A 33 6.874 -1.035 -4.776 1.00 0.00 H new ATOM 0 HB1 ALA A 33 9.123 -1.536 -5.897 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.274 -0.284 -4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.783 -1.955 -4.298 1.00 0.00 H new ATOM 515 N HIS A 34 7.074 -4.047 -3.841 1.00 0.00 N ATOM 516 CA HIS A 34 6.935 -5.479 -4.150 1.00 0.00 C ATOM 517 C HIS A 34 5.515 -5.879 -4.596 1.00 0.00 C ATOM 518 O HIS A 34 4.993 -6.930 -4.232 1.00 0.00 O ATOM 519 CB HIS A 34 7.515 -6.341 -3.017 1.00 0.00 C ATOM 520 CG HIS A 34 9.010 -6.184 -2.855 1.00 0.00 C ATOM 521 ND1 HIS A 34 9.644 -6.368 -1.640 1.00 0.00 N ATOM 522 CD2 HIS A 34 10.017 -5.879 -3.744 1.00 0.00 C ATOM 523 CE1 HIS A 34 10.952 -6.131 -1.834 1.00 0.00 C ATOM 524 NE2 HIS A 34 11.252 -5.864 -3.103 1.00 0.00 N ATOM 0 H HIS A 34 6.993 -3.840 -2.846 1.00 0.00 H new ATOM 0 HA HIS A 34 7.539 -5.684 -5.034 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.025 -6.076 -2.080 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.285 -7.388 -3.212 1.00 0.00 H new ATOM 0 HD2 HIS A 34 9.868 -5.679 -4.795 1.00 0.00 H new ATOM 0 HE1 HIS A 34 11.685 -6.155 -1.041 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.171 -5.689 -3.510 1.00 0.00 H new ATOM 533 N CYS A 35 4.878 -4.992 -5.366 1.00 0.00 N ATOM 534 CA CYS A 35 3.477 -5.009 -5.732 1.00 0.00 C ATOM 535 C CYS A 35 3.170 -5.884 -6.966 1.00 0.00 C ATOM 536 O CYS A 35 3.121 -5.397 -8.090 1.00 0.00 O ATOM 537 CB CYS A 35 3.030 -3.546 -5.875 1.00 0.00 C ATOM 538 SG CYS A 35 1.261 -3.325 -5.606 1.00 0.00 S ATOM 539 OXT CYS A 35 2.951 -7.204 -6.750 1.00 0.00 O ATOM 0 H CYS A 35 5.368 -4.195 -5.772 1.00 0.00 H new ATOM 0 HA CYS A 35 2.893 -5.494 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.581 -2.932 -5.163 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.289 -3.188 -6.871 1.00 0.00 H new TER 544 CYS A 35