USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 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 28 SER OG : rot -128:sc= 0.471 USER MOD Set 1.2: A 30 HIS : no HE2:sc= -8.96! C(o=-8.5!,f=-11!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00201 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0299 USER MOD Single : A 12 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 103:sc= 0.377 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.498 USER MOD Single : A 26 SER OG : rot -59:sc= 0.02 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.209 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.77 K(o=-1.8,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.414 -6.669 3.709 1.00 0.00 N ATOM 2 CA ALA A 1 -20.283 -6.972 5.158 1.00 0.00 C ATOM 3 C ALA A 1 -19.066 -6.275 5.755 1.00 0.00 C ATOM 4 O ALA A 1 -19.198 -5.378 6.588 1.00 0.00 O ATOM 5 CB ALA A 1 -20.190 -8.475 5.376 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.250 -7.155 3.327 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.520 -5.643 3.577 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.564 -6.996 3.208 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.172 -6.596 5.665 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.094 -8.683 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.090 -8.955 4.992 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.319 -8.866 4.851 1.00 0.00 H new ATOM 13 N MET A 2 -17.880 -6.694 5.325 1.00 0.00 N ATOM 14 CA MET A 2 -16.638 -6.110 5.818 1.00 0.00 C ATOM 15 C MET A 2 -16.094 -5.079 4.834 1.00 0.00 C ATOM 16 O MET A 2 -15.531 -4.060 5.235 1.00 0.00 O ATOM 17 CB MET A 2 -15.595 -7.203 6.057 1.00 0.00 C ATOM 18 CG MET A 2 -14.705 -6.941 7.260 1.00 0.00 C ATOM 19 SD MET A 2 -13.033 -7.581 7.040 1.00 0.00 S ATOM 20 CE MET A 2 -13.297 -9.327 7.336 1.00 0.00 C ATOM 0 H MET A 2 -17.753 -7.436 4.636 1.00 0.00 H new ATOM 0 HA MET A 2 -16.851 -5.609 6.762 1.00 0.00 H new ATOM 0 HB2 MET A 2 -16.105 -8.157 6.193 1.00 0.00 H new ATOM 0 HB3 MET A 2 -14.971 -7.299 5.168 1.00 0.00 H new ATOM 0 HG2 MET A 2 -14.658 -5.868 7.445 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.151 -7.397 8.143 1.00 0.00 H new ATOM 0 HE1 MET A 2 -12.352 -9.860 7.236 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.689 -9.470 8.343 1.00 0.00 H new ATOM 0 HE3 MET A 2 -14.011 -9.715 6.610 1.00 0.00 H new ATOM 30 N ASP A 3 -16.267 -5.350 3.544 1.00 0.00 N ATOM 31 CA ASP A 3 -15.794 -4.445 2.503 1.00 0.00 C ATOM 32 C ASP A 3 -14.282 -4.263 2.587 1.00 0.00 C ATOM 33 O ASP A 3 -13.781 -3.541 3.448 1.00 0.00 O ATOM 34 CB ASP A 3 -16.490 -3.088 2.622 1.00 0.00 C ATOM 35 CG ASP A 3 -17.875 -3.093 2.005 1.00 0.00 C ATOM 36 OD1 ASP A 3 -18.852 -3.346 2.740 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.982 -2.843 0.786 1.00 0.00 O ATOM 0 H ASP A 3 -16.731 -6.189 3.195 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.036 -4.886 1.536 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -16.565 -2.812 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.881 -2.326 2.135 1.00 0.00 H new ATOM 42 N CYS A 4 -13.561 -4.922 1.686 1.00 0.00 N ATOM 43 CA CYS A 4 -12.106 -4.832 1.657 1.00 0.00 C ATOM 44 C CYS A 4 -11.652 -3.489 1.100 1.00 0.00 C ATOM 45 O CYS A 4 -12.090 -3.069 0.029 1.00 0.00 O ATOM 46 CB CYS A 4 -11.519 -5.964 0.814 1.00 0.00 C ATOM 47 SG CYS A 4 -12.135 -7.620 1.258 1.00 0.00 S ATOM 0 H CYS A 4 -13.961 -5.524 0.966 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.745 -4.923 2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.743 -5.774 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.434 -5.953 0.915 1.00 0.00 H new ATOM 52 N THR A 5 -10.766 -2.823 1.832 1.00 0.00 N ATOM 53 CA THR A 5 -10.243 -1.531 1.409 1.00 0.00 C ATOM 54 C THR A 5 -9.340 -1.692 0.190 1.00 0.00 C ATOM 55 O THR A 5 -8.124 -1.541 0.282 1.00 0.00 O ATOM 56 CB THR A 5 -9.469 -0.878 2.554 1.00 0.00 C ATOM 57 OG1 THR A 5 -10.131 -1.087 3.789 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.285 0.614 2.379 1.00 0.00 C ATOM 0 H THR A 5 -10.395 -3.157 2.721 1.00 0.00 H new ATOM 0 HA THR A 5 -11.081 -0.890 1.136 1.00 0.00 H new ATOM 0 HB THR A 5 -8.487 -1.352 2.546 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.620 -0.663 4.510 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.728 1.014 3.226 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.734 0.807 1.459 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.261 1.097 2.326 1.00 0.00 H new ATOM 66 N THR A 6 -9.944 -2.007 -0.952 1.00 0.00 N ATOM 67 CA THR A 6 -9.195 -2.199 -2.191 1.00 0.00 C ATOM 68 C THR A 6 -8.221 -1.049 -2.436 1.00 0.00 C ATOM 69 O THR A 6 -8.602 0.121 -2.401 1.00 0.00 O ATOM 70 CB THR A 6 -10.154 -2.332 -3.374 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.343 -1.598 -3.141 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.547 -3.764 -3.666 1.00 0.00 C ATOM 0 H THR A 6 -10.952 -2.135 -1.046 1.00 0.00 H new ATOM 0 HA THR A 6 -8.617 -3.118 -2.092 1.00 0.00 H new ATOM 0 HB THR A 6 -9.610 -1.939 -4.233 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.943 -1.694 -3.910 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.228 -3.788 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.655 -4.346 -3.899 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.041 -4.191 -2.793 1.00 0.00 H new ATOM 80 N GLY A 7 -6.961 -1.394 -2.684 1.00 0.00 N ATOM 81 CA GLY A 7 -5.947 -0.386 -2.932 1.00 0.00 C ATOM 82 C GLY A 7 -4.566 -0.988 -3.117 1.00 0.00 C ATOM 83 O GLY A 7 -4.320 -2.119 -2.699 1.00 0.00 O ATOM 0 H GLY A 7 -6.624 -2.356 -2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.214 0.183 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.926 0.317 -2.099 1.00 0.00 H new ATOM 87 N PRO A 8 -3.634 -0.250 -3.745 1.00 0.00 N ATOM 88 CA PRO A 8 -2.269 -0.731 -3.979 1.00 0.00 C ATOM 89 C PRO A 8 -1.581 -1.171 -2.686 1.00 0.00 C ATOM 90 O PRO A 8 -0.712 -2.042 -2.701 1.00 0.00 O ATOM 91 CB PRO A 8 -1.548 0.479 -4.597 1.00 0.00 C ATOM 92 CG PRO A 8 -2.439 1.650 -4.341 1.00 0.00 C ATOM 93 CD PRO A 8 -3.836 1.105 -4.277 1.00 0.00 C ATOM 0 HA PRO A 8 -2.256 -1.612 -4.621 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.568 0.625 -4.143 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.386 0.335 -5.665 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.171 2.147 -3.408 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.346 2.391 -5.135 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.474 1.704 -3.627 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.309 1.087 -5.259 1.00 0.00 H new ATOM 101 N CYS A 9 -1.982 -0.567 -1.570 1.00 0.00 N ATOM 102 CA CYS A 9 -1.411 -0.898 -0.265 1.00 0.00 C ATOM 103 C CYS A 9 -2.321 -1.870 0.488 1.00 0.00 C ATOM 104 O CYS A 9 -2.424 -1.828 1.713 1.00 0.00 O ATOM 105 CB CYS A 9 -1.196 0.383 0.551 1.00 0.00 C ATOM 106 SG CYS A 9 -0.526 0.127 2.231 1.00 0.00 S ATOM 0 H CYS A 9 -2.701 0.156 -1.542 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.447 -1.384 -0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.518 1.036 0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.148 0.908 0.632 1.00 0.00 H new ATOM 111 N CYS A 10 -2.982 -2.748 -0.259 1.00 0.00 N ATOM 112 CA CYS A 10 -3.884 -3.728 0.335 1.00 0.00 C ATOM 113 C CYS A 10 -3.594 -5.128 -0.197 1.00 0.00 C ATOM 114 O CYS A 10 -3.275 -5.303 -1.373 1.00 0.00 O ATOM 115 CB CYS A 10 -5.337 -3.352 0.041 1.00 0.00 C ATOM 116 SG CYS A 10 -6.484 -3.664 1.422 1.00 0.00 S ATOM 0 H CYS A 10 -2.910 -2.801 -1.275 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.723 -3.728 1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.381 -2.295 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.676 -3.911 -0.831 1.00 0.00 H new ATOM 121 N ARG A 11 -3.713 -6.122 0.676 1.00 0.00 N ATOM 122 CA ARG A 11 -3.470 -7.508 0.294 1.00 0.00 C ATOM 123 C ARG A 11 -4.783 -8.214 -0.028 1.00 0.00 C ATOM 124 O ARG A 11 -4.999 -9.357 0.375 1.00 0.00 O ATOM 125 CB ARG A 11 -2.738 -8.248 1.415 1.00 0.00 C ATOM 126 CG ARG A 11 -1.845 -9.374 0.920 1.00 0.00 C ATOM 127 CD ARG A 11 -0.746 -9.695 1.919 1.00 0.00 C ATOM 128 NE ARG A 11 0.153 -10.736 1.428 1.00 0.00 N ATOM 129 CZ ARG A 11 0.977 -11.433 2.209 1.00 0.00 C ATOM 130 NH1 ARG A 11 1.018 -11.202 3.515 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.761 -12.363 1.681 1.00 0.00 N ATOM 0 H ARG A 11 -3.976 -5.994 1.653 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.845 -7.512 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.133 -7.535 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.472 -8.657 2.109 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.447 -10.265 0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.400 -9.093 -0.034 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.174 -8.792 2.131 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.194 -10.017 2.859 1.00 0.00 H new ATOM 0 HE ARG A 11 0.150 -10.941 0.429 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.417 -10.488 3.926 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.651 -11.739 4.108 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.733 -12.544 0.678 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.392 -12.897 2.278 1.00 0.00 H new ATOM 145 N GLN A 12 -5.658 -7.515 -0.755 1.00 0.00 N ATOM 146 CA GLN A 12 -6.968 -8.048 -1.146 1.00 0.00 C ATOM 147 C GLN A 12 -8.013 -7.816 -0.055 1.00 0.00 C ATOM 148 O GLN A 12 -9.209 -7.742 -0.341 1.00 0.00 O ATOM 149 CB GLN A 12 -6.884 -9.542 -1.481 1.00 0.00 C ATOM 150 CG GLN A 12 -5.672 -9.914 -2.321 1.00 0.00 C ATOM 151 CD GLN A 12 -4.905 -11.091 -1.750 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.493 -12.023 -1.202 1.00 0.00 O ATOM 153 NE2 GLN A 12 -3.584 -11.053 -1.877 1.00 0.00 N ATOM 0 H GLN A 12 -5.481 -6.568 -1.089 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.278 -7.508 -2.041 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.860 -10.113 -0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.788 -9.837 -2.013 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.996 -10.153 -3.334 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.007 -9.053 -2.394 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.139 -10.260 -2.339 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.014 -11.817 -1.513 1.00 0.00 H new ATOM 162 N CYS A 13 -7.562 -7.701 1.192 1.00 0.00 N ATOM 163 CA CYS A 13 -8.466 -7.477 2.315 1.00 0.00 C ATOM 164 C CYS A 13 -7.696 -7.388 3.630 1.00 0.00 C ATOM 165 O CYS A 13 -8.178 -7.835 4.671 1.00 0.00 O ATOM 166 CB CYS A 13 -9.501 -8.602 2.397 1.00 0.00 C ATOM 167 SG CYS A 13 -11.143 -8.061 2.973 1.00 0.00 S ATOM 0 H CYS A 13 -6.577 -7.759 1.449 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.978 -6.529 2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.605 -9.058 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.129 -9.376 3.069 1.00 0.00 H new ATOM 172 N LYS A 14 -6.498 -6.809 3.581 1.00 0.00 N ATOM 173 CA LYS A 14 -5.675 -6.668 4.774 1.00 0.00 C ATOM 174 C LYS A 14 -4.636 -5.569 4.589 1.00 0.00 C ATOM 175 O LYS A 14 -3.742 -5.681 3.750 1.00 0.00 O ATOM 176 CB LYS A 14 -4.981 -7.992 5.100 1.00 0.00 C ATOM 177 CG LYS A 14 -4.754 -8.210 6.587 1.00 0.00 C ATOM 178 CD LYS A 14 -3.638 -9.211 6.840 1.00 0.00 C ATOM 179 CE LYS A 14 -4.178 -10.627 6.963 1.00 0.00 C ATOM 180 NZ LYS A 14 -4.706 -10.903 8.328 1.00 0.00 N ATOM 0 H LYS A 14 -6.079 -6.432 2.731 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.326 -6.393 5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.581 -8.813 4.708 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.021 -8.026 4.586 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.507 -7.260 7.061 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.675 -8.566 7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.915 -9.165 6.025 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.107 -8.942 7.753 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.970 -10.778 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.387 -11.339 6.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.065 -11.878 8.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.944 -10.783 9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.478 -10.240 8.542 1.00 0.00 H new ATOM 194 N LEU A 15 -4.759 -4.506 5.380 1.00 0.00 N ATOM 195 CA LEU A 15 -3.830 -3.383 5.309 1.00 0.00 C ATOM 196 C LEU A 15 -2.387 -3.872 5.286 1.00 0.00 C ATOM 197 O LEU A 15 -1.849 -4.301 6.307 1.00 0.00 O ATOM 198 CB LEU A 15 -4.045 -2.445 6.498 1.00 0.00 C ATOM 199 CG LEU A 15 -3.579 -1.004 6.285 1.00 0.00 C ATOM 200 CD1 LEU A 15 -3.831 -0.174 7.534 1.00 0.00 C ATOM 201 CD2 LEU A 15 -2.105 -0.969 5.907 1.00 0.00 C ATOM 0 H LEU A 15 -5.495 -4.399 6.079 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.024 -2.839 4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.107 -2.434 6.744 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.522 -2.855 7.362 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.153 -0.574 5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.494 0.849 7.365 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.897 -0.172 7.760 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.283 -0.603 8.373 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.792 0.065 5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.514 -1.417 6.706 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.953 -1.529 4.985 1.00 0.00 H new ATOM 213 N LYS A 16 -1.765 -3.807 4.113 1.00 0.00 N ATOM 214 CA LYS A 16 -0.385 -4.248 3.956 1.00 0.00 C ATOM 215 C LYS A 16 0.505 -3.650 5.047 1.00 0.00 C ATOM 216 O LYS A 16 0.319 -2.500 5.447 1.00 0.00 O ATOM 217 CB LYS A 16 0.143 -3.856 2.574 1.00 0.00 C ATOM 218 CG LYS A 16 0.088 -4.986 1.559 1.00 0.00 C ATOM 219 CD LYS A 16 0.595 -4.538 0.198 1.00 0.00 C ATOM 220 CE LYS A 16 1.076 -5.716 -0.633 1.00 0.00 C ATOM 221 NZ LYS A 16 2.160 -5.325 -1.576 1.00 0.00 N ATOM 0 H LYS A 16 -2.195 -3.453 3.258 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.362 -5.334 4.050 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.437 -3.013 2.198 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.174 -3.516 2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.687 -5.824 1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.937 -5.344 1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.201 -4.017 -0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.410 -3.826 0.329 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.437 -6.504 0.029 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.239 -6.130 -1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.460 -6.156 -2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.808 -4.592 -2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.970 -4.953 -1.039 1.00 0.00 H new ATOM 235 N PRO A 17 1.483 -4.423 5.548 1.00 0.00 N ATOM 236 CA PRO A 17 2.394 -3.959 6.600 1.00 0.00 C ATOM 237 C PRO A 17 3.270 -2.798 6.142 1.00 0.00 C ATOM 238 O PRO A 17 3.841 -2.831 5.052 1.00 0.00 O ATOM 239 CB PRO A 17 3.256 -5.189 6.903 1.00 0.00 C ATOM 240 CG PRO A 17 3.152 -6.043 5.686 1.00 0.00 C ATOM 241 CD PRO A 17 1.776 -5.807 5.134 1.00 0.00 C ATOM 0 HA PRO A 17 1.849 -3.581 7.465 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.290 -4.907 7.100 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.895 -5.716 7.787 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.917 -5.777 4.956 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.299 -7.094 5.933 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.752 -5.917 4.050 1.00 0.00 H new ATOM 0 HD3 PRO A 17 1.052 -6.512 5.542 1.00 0.00 H new ATOM 249 N ALA A 18 3.377 -1.774 6.986 1.00 0.00 N ATOM 250 CA ALA A 18 4.189 -0.604 6.672 1.00 0.00 C ATOM 251 C ALA A 18 5.600 -1.013 6.262 1.00 0.00 C ATOM 252 O ALA A 18 6.006 -2.158 6.463 1.00 0.00 O ATOM 253 CB ALA A 18 4.236 0.341 7.863 1.00 0.00 C ATOM 0 H ALA A 18 2.911 -1.732 7.892 1.00 0.00 H new ATOM 0 HA ALA A 18 3.729 -0.086 5.831 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.846 1.210 7.614 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.225 0.666 8.110 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.671 -0.174 8.719 1.00 0.00 H new ATOM 259 N GLY A 19 6.341 -0.076 5.681 1.00 0.00 N ATOM 260 CA GLY A 19 7.694 -0.369 5.249 1.00 0.00 C ATOM 261 C GLY A 19 7.736 -1.396 4.131 1.00 0.00 C ATOM 262 O GLY A 19 8.793 -1.949 3.828 1.00 0.00 O ATOM 0 H GLY A 19 6.030 0.879 5.502 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.172 0.551 4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.272 -0.736 6.097 1.00 0.00 H new ATOM 266 N THR A 20 6.583 -1.650 3.517 1.00 0.00 N ATOM 267 CA THR A 20 6.491 -2.613 2.427 1.00 0.00 C ATOM 268 C THR A 20 6.005 -1.934 1.151 1.00 0.00 C ATOM 269 O THR A 20 4.936 -1.325 1.129 1.00 0.00 O ATOM 270 CB THR A 20 5.544 -3.753 2.806 1.00 0.00 C ATOM 271 OG1 THR A 20 5.984 -4.399 3.987 1.00 0.00 O ATOM 272 CG2 THR A 20 5.412 -4.809 1.729 1.00 0.00 C ATOM 0 H THR A 20 5.699 -1.201 3.757 1.00 0.00 H new ATOM 0 HA THR A 20 7.485 -3.023 2.246 1.00 0.00 H new ATOM 0 HB THR A 20 4.572 -3.282 2.950 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.435 -4.107 4.744 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.726 -5.587 2.064 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.026 -4.353 0.817 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.389 -5.249 1.529 1.00 0.00 H new ATOM 280 N THR A 21 6.799 -2.038 0.090 1.00 0.00 N ATOM 281 CA THR A 21 6.450 -1.428 -1.188 1.00 0.00 C ATOM 282 C THR A 21 5.084 -1.908 -1.671 1.00 0.00 C ATOM 283 O THR A 21 4.864 -3.106 -1.850 1.00 0.00 O ATOM 284 CB THR A 21 7.518 -1.740 -2.239 1.00 0.00 C ATOM 285 OG1 THR A 21 8.516 -2.595 -1.708 1.00 0.00 O ATOM 286 CG2 THR A 21 8.208 -0.501 -2.766 1.00 0.00 C ATOM 0 H THR A 21 7.688 -2.539 0.090 1.00 0.00 H new ATOM 0 HA THR A 21 6.401 -0.349 -1.042 1.00 0.00 H new ATOM 0 HB THR A 21 6.986 -2.223 -3.059 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.187 -2.782 -2.397 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.954 -0.787 -3.507 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.472 0.157 -3.228 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.696 0.021 -1.943 1.00 0.00 H new ATOM 294 N CYS A 22 4.171 -0.964 -1.880 1.00 0.00 N ATOM 295 CA CYS A 22 2.828 -1.294 -2.343 1.00 0.00 C ATOM 296 C CYS A 22 2.576 -0.736 -3.737 1.00 0.00 C ATOM 297 O CYS A 22 1.506 -0.192 -4.013 1.00 0.00 O ATOM 298 CB CYS A 22 1.770 -0.757 -1.375 1.00 0.00 C ATOM 299 SG CYS A 22 2.129 0.898 -0.694 1.00 0.00 S ATOM 0 H CYS A 22 4.336 0.032 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 22 2.754 -2.381 -2.382 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.810 -0.723 -1.890 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.663 -1.460 -0.549 1.00 0.00 H new ATOM 304 N TRP A 23 3.559 -0.874 -4.619 1.00 0.00 N ATOM 305 CA TRP A 23 3.415 -0.378 -5.979 1.00 0.00 C ATOM 306 C TRP A 23 4.606 -0.747 -6.850 1.00 0.00 C ATOM 307 O TRP A 23 4.498 -1.597 -7.734 1.00 0.00 O ATOM 308 CB TRP A 23 3.225 1.139 -5.975 1.00 0.00 C ATOM 309 CG TRP A 23 2.238 1.606 -6.996 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.690 0.864 -8.000 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.684 2.917 -7.116 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.824 1.632 -8.736 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.802 2.897 -8.212 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.844 4.106 -6.403 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.085 4.017 -8.610 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.132 5.221 -6.801 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.261 5.168 -7.895 1.00 0.00 C ATOM 0 H TRP A 23 4.454 -1.320 -4.419 1.00 0.00 H new ATOM 0 HA TRP A 23 2.532 -0.854 -6.404 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.894 1.456 -4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.185 1.621 -6.159 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.906 -0.177 -8.188 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.285 1.313 -9.541 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.512 4.154 -5.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.588 3.980 -9.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.249 6.148 -6.259 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.284 6.056 -8.180 1.00 0.00 H new ATOM 328 N LYS A 24 5.733 -0.087 -6.612 1.00 0.00 N ATOM 329 CA LYS A 24 6.944 -0.329 -7.390 1.00 0.00 C ATOM 330 C LYS A 24 6.626 -0.342 -8.884 1.00 0.00 C ATOM 331 O LYS A 24 7.246 -1.071 -9.659 1.00 0.00 O ATOM 332 CB LYS A 24 7.603 -1.647 -6.970 1.00 0.00 C ATOM 333 CG LYS A 24 6.823 -2.887 -7.377 1.00 0.00 C ATOM 334 CD LYS A 24 7.667 -4.144 -7.246 1.00 0.00 C ATOM 335 CE LYS A 24 7.363 -5.138 -8.356 1.00 0.00 C ATOM 336 NZ LYS A 24 6.105 -5.891 -8.097 1.00 0.00 N ATOM 0 H LYS A 24 5.835 0.621 -5.885 1.00 0.00 H new ATOM 0 HA LYS A 24 7.645 0.482 -7.193 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.600 -1.698 -7.407 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.729 -1.649 -5.887 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.933 -2.979 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.482 -2.782 -8.407 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.724 -3.878 -7.274 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.480 -4.610 -6.278 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.280 -4.608 -9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.192 -5.839 -8.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.933 -6.558 -8.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.193 -6.417 -7.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.309 -5.225 -8.030 1.00 0.00 H new ATOM 350 N THR A 25 5.646 0.473 -9.275 1.00 0.00 N ATOM 351 CA THR A 25 5.222 0.570 -10.670 1.00 0.00 C ATOM 352 C THR A 25 6.425 0.670 -11.607 1.00 0.00 C ATOM 353 O THR A 25 7.554 0.880 -11.162 1.00 0.00 O ATOM 354 CB THR A 25 4.307 1.785 -10.857 1.00 0.00 C ATOM 355 OG1 THR A 25 4.113 2.062 -12.233 1.00 0.00 O ATOM 356 CG2 THR A 25 4.842 3.042 -10.206 1.00 0.00 C ATOM 0 H THR A 25 5.128 1.079 -8.639 1.00 0.00 H new ATOM 0 HA THR A 25 4.672 -0.337 -10.921 1.00 0.00 H new ATOM 0 HB THR A 25 3.368 1.516 -10.374 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.525 2.840 -12.330 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.147 3.864 -10.376 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.954 2.877 -9.134 1.00 0.00 H new ATOM 0 HG23 THR A 25 5.811 3.291 -10.638 1.00 0.00 H new ATOM 364 N SER A 26 6.178 0.516 -12.905 1.00 0.00 N ATOM 365 CA SER A 26 7.242 0.587 -13.902 1.00 0.00 C ATOM 366 C SER A 26 7.608 2.037 -14.211 1.00 0.00 C ATOM 367 O SER A 26 7.576 2.464 -15.365 1.00 0.00 O ATOM 368 CB SER A 26 6.815 -0.130 -15.184 1.00 0.00 C ATOM 369 OG SER A 26 7.929 -0.385 -16.022 1.00 0.00 O ATOM 0 H SER A 26 5.250 0.341 -13.291 1.00 0.00 H new ATOM 0 HA SER A 26 8.122 0.092 -13.492 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.323 -1.070 -14.932 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.086 0.478 -15.719 1.00 0.00 H new ATOM 0 HG SER A 26 8.363 0.462 -16.256 1.00 0.00 H new ATOM 375 N VAL A 27 7.960 2.785 -13.168 1.00 0.00 N ATOM 376 CA VAL A 27 8.339 4.189 -13.304 1.00 0.00 C ATOM 377 C VAL A 27 8.433 4.850 -11.932 1.00 0.00 C ATOM 378 O VAL A 27 9.241 5.755 -11.719 1.00 0.00 O ATOM 379 CB VAL A 27 7.333 4.977 -14.173 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.926 4.858 -13.609 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.747 6.438 -14.287 1.00 0.00 C ATOM 0 H VAL A 27 7.991 2.437 -12.210 1.00 0.00 H new ATOM 0 HA VAL A 27 9.311 4.210 -13.796 1.00 0.00 H new ATOM 0 HB VAL A 27 7.336 4.544 -15.173 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.234 5.420 -14.236 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.629 3.809 -13.590 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.905 5.259 -12.596 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.025 6.974 -14.903 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.779 6.886 -13.294 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.734 6.502 -14.746 1.00 0.00 H new ATOM 391 N SER A 28 7.598 4.390 -11.005 1.00 0.00 N ATOM 392 CA SER A 28 7.579 4.929 -9.651 1.00 0.00 C ATOM 393 C SER A 28 7.790 3.823 -8.621 1.00 0.00 C ATOM 394 O SER A 28 8.135 2.694 -8.969 1.00 0.00 O ATOM 395 CB SER A 28 6.250 5.641 -9.385 1.00 0.00 C ATOM 396 OG SER A 28 6.446 6.824 -8.631 1.00 0.00 O ATOM 0 H SER A 28 6.924 3.642 -11.169 1.00 0.00 H new ATOM 0 HA SER A 28 8.395 5.646 -9.560 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.769 5.886 -10.332 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.577 4.972 -8.849 1.00 0.00 H new ATOM 0 HG SER A 28 5.854 6.816 -7.850 1.00 0.00 H new ATOM 402 N SER A 29 7.576 4.158 -7.353 1.00 0.00 N ATOM 403 CA SER A 29 7.737 3.198 -6.267 1.00 0.00 C ATOM 404 C SER A 29 7.312 3.818 -4.941 1.00 0.00 C ATOM 405 O SER A 29 7.858 4.836 -4.516 1.00 0.00 O ATOM 406 CB SER A 29 9.189 2.723 -6.183 1.00 0.00 C ATOM 407 OG SER A 29 9.337 1.705 -5.210 1.00 0.00 O ATOM 0 H SER A 29 7.290 5.090 -7.052 1.00 0.00 H new ATOM 0 HA SER A 29 7.099 2.338 -6.472 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.510 2.350 -7.156 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.836 3.564 -5.935 1.00 0.00 H new ATOM 0 HG SER A 29 10.273 1.418 -5.177 1.00 0.00 H new ATOM 413 N HIS A 30 6.323 3.206 -4.299 1.00 0.00 N ATOM 414 CA HIS A 30 5.812 3.706 -3.030 1.00 0.00 C ATOM 415 C HIS A 30 5.779 2.604 -1.973 1.00 0.00 C ATOM 416 O HIS A 30 5.896 1.421 -2.293 1.00 0.00 O ATOM 417 CB HIS A 30 4.413 4.286 -3.234 1.00 0.00 C ATOM 418 CG HIS A 30 4.344 5.290 -4.343 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.803 6.548 -4.189 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.755 5.215 -5.632 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.883 7.203 -5.334 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.458 6.417 -6.225 1.00 0.00 N ATOM 0 H HIS A 30 5.860 2.363 -4.637 1.00 0.00 H new ATOM 0 HA HIS A 30 6.481 4.489 -2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.718 3.474 -3.445 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.083 4.755 -2.307 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.403 6.916 -3.326 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.228 4.367 -6.105 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.537 8.211 -5.511 1.00 0.00 H new ATOM 431 N TYR A 31 5.627 3.002 -0.712 1.00 0.00 N ATOM 432 CA TYR A 31 5.586 2.049 0.394 1.00 0.00 C ATOM 433 C TYR A 31 4.303 2.199 1.207 1.00 0.00 C ATOM 434 O TYR A 31 3.611 3.212 1.112 1.00 0.00 O ATOM 435 CB TYR A 31 6.801 2.243 1.303 1.00 0.00 C ATOM 436 CG TYR A 31 8.067 1.612 0.769 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.736 0.635 1.495 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.593 1.993 -0.459 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.894 0.056 1.013 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.750 1.418 -0.948 1.00 0.00 C ATOM 441 CZ TYR A 31 10.397 0.450 -0.209 1.00 0.00 C ATOM 442 OH TYR A 31 11.549 -0.125 -0.693 1.00 0.00 O ATOM 0 H TYR A 31 5.530 3.978 -0.431 1.00 0.00 H new ATOM 0 HA TYR A 31 5.607 1.045 -0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.970 3.310 1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.581 1.821 2.284 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.345 0.323 2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.089 2.751 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.403 -0.702 1.590 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.146 1.725 -1.905 1.00 0.00 H new ATOM 0 HH TYR A 31 11.767 0.263 -1.566 1.00 0.00 H new ATOM 452 N CYS A 32 3.996 1.183 2.010 1.00 0.00 N ATOM 453 CA CYS A 32 2.801 1.198 2.844 1.00 0.00 C ATOM 454 C CYS A 32 3.065 1.937 4.149 1.00 0.00 C ATOM 455 O CYS A 32 4.165 1.877 4.697 1.00 0.00 O ATOM 456 CB CYS A 32 2.346 -0.232 3.148 1.00 0.00 C ATOM 457 SG CYS A 32 1.182 -0.925 1.930 1.00 0.00 S ATOM 0 H CYS A 32 4.561 0.338 2.099 1.00 0.00 H new ATOM 0 HA CYS A 32 2.014 1.717 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.224 -0.876 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.877 -0.250 4.132 1.00 0.00 H new ATOM 462 N THR A 33 2.047 2.627 4.647 1.00 0.00 N ATOM 463 CA THR A 33 2.167 3.368 5.894 1.00 0.00 C ATOM 464 C THR A 33 1.508 2.608 7.041 1.00 0.00 C ATOM 465 O THR A 33 1.285 3.162 8.118 1.00 0.00 O ATOM 466 CB THR A 33 1.535 4.753 5.751 1.00 0.00 C ATOM 467 OG1 THR A 33 0.121 4.662 5.757 1.00 0.00 O ATOM 468 CG2 THR A 33 1.944 5.467 4.482 1.00 0.00 C ATOM 0 H THR A 33 1.129 2.688 4.206 1.00 0.00 H new ATOM 0 HA THR A 33 3.227 3.484 6.121 1.00 0.00 H new ATOM 0 HB THR A 33 1.897 5.326 6.605 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.265 5.558 5.666 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.461 6.443 4.442 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.026 5.597 4.470 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.640 4.876 3.618 1.00 0.00 H new ATOM 476 N GLY A 34 1.198 1.333 6.804 1.00 0.00 N ATOM 477 CA GLY A 34 0.567 0.514 7.826 1.00 0.00 C ATOM 478 C GLY A 34 -0.591 1.215 8.516 1.00 0.00 C ATOM 479 O GLY A 34 -0.893 0.929 9.675 1.00 0.00 O ATOM 0 H GLY A 34 1.373 0.853 5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.207 -0.410 7.373 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.312 0.235 8.571 1.00 0.00 H new ATOM 483 N ARG A 35 -1.237 2.135 7.806 1.00 0.00 N ATOM 484 CA ARG A 35 -2.364 2.876 8.367 1.00 0.00 C ATOM 485 C ARG A 35 -3.500 3.025 7.354 1.00 0.00 C ATOM 486 O ARG A 35 -4.446 3.779 7.583 1.00 0.00 O ATOM 487 CB ARG A 35 -1.905 4.256 8.838 1.00 0.00 C ATOM 488 CG ARG A 35 -2.601 4.729 10.104 1.00 0.00 C ATOM 489 CD ARG A 35 -2.406 6.221 10.323 1.00 0.00 C ATOM 490 NE ARG A 35 -3.456 6.793 11.162 1.00 0.00 N ATOM 491 CZ ARG A 35 -3.644 8.100 11.326 1.00 0.00 C ATOM 492 NH1 ARG A 35 -2.856 8.973 10.711 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.623 8.536 12.107 1.00 0.00 N ATOM 0 H ARG A 35 -1.002 2.385 6.846 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.743 2.308 9.217 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.829 4.232 9.012 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.083 4.980 8.043 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.666 4.506 10.040 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.211 4.180 10.961 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.436 6.395 10.788 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.394 6.730 9.359 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.082 6.153 11.651 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.102 8.643 10.109 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.005 9.974 10.840 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.232 7.869 12.582 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.767 9.538 12.233 1.00 0.00 H new ATOM 507 N SER A 36 -3.408 2.307 6.237 1.00 0.00 N ATOM 508 CA SER A 36 -4.436 2.369 5.202 1.00 0.00 C ATOM 509 C SER A 36 -4.076 1.467 4.027 1.00 0.00 C ATOM 510 O SER A 36 -2.910 1.124 3.831 1.00 0.00 O ATOM 511 CB SER A 36 -4.618 3.808 4.716 1.00 0.00 C ATOM 512 OG SER A 36 -5.361 3.850 3.511 1.00 0.00 O ATOM 0 H SER A 36 -2.634 1.677 6.026 1.00 0.00 H new ATOM 0 HA SER A 36 -5.373 2.019 5.635 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.129 4.392 5.482 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.642 4.269 4.561 1.00 0.00 H new ATOM 0 HG SER A 36 -5.465 4.781 3.223 1.00 0.00 H new ATOM 518 N CYS A 37 -5.082 1.086 3.245 1.00 0.00 N ATOM 519 CA CYS A 37 -4.861 0.227 2.090 1.00 0.00 C ATOM 520 C CYS A 37 -4.599 1.051 0.832 1.00 0.00 C ATOM 521 O CYS A 37 -4.522 0.508 -0.270 1.00 0.00 O ATOM 522 CB CYS A 37 -6.067 -0.684 1.870 1.00 0.00 C ATOM 523 SG CYS A 37 -5.995 -2.252 2.796 1.00 0.00 S ATOM 0 H CYS A 37 -6.054 1.358 3.391 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.980 -0.383 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.971 -0.147 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.151 -0.906 0.806 1.00 0.00 H new ATOM 528 N GLU A 38 -4.462 2.364 1.000 1.00 0.00 N ATOM 529 CA GLU A 38 -4.209 3.254 -0.125 1.00 0.00 C ATOM 530 C GLU A 38 -2.739 3.657 -0.182 1.00 0.00 C ATOM 531 O GLU A 38 -2.319 4.606 0.481 1.00 0.00 O ATOM 532 CB GLU A 38 -5.088 4.502 -0.023 1.00 0.00 C ATOM 533 CG GLU A 38 -5.579 5.011 -1.368 1.00 0.00 C ATOM 534 CD GLU A 38 -4.449 5.492 -2.257 1.00 0.00 C ATOM 535 OE1 GLU A 38 -4.362 5.025 -3.412 1.00 0.00 O ATOM 536 OE2 GLU A 38 -3.651 6.337 -1.798 1.00 0.00 O ATOM 0 H GLU A 38 -4.522 2.833 1.904 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.455 2.718 -1.041 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.948 4.280 0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.525 5.293 0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.123 4.215 -1.877 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.283 5.827 -1.208 1.00 0.00 H new ATOM 543 N CYS A 39 -1.961 2.930 -0.981 1.00 0.00 N ATOM 544 CA CYS A 39 -0.535 3.209 -1.133 1.00 0.00 C ATOM 545 C CYS A 39 -0.293 4.707 -1.346 1.00 0.00 C ATOM 546 O CYS A 39 -0.842 5.303 -2.273 1.00 0.00 O ATOM 547 CB CYS A 39 0.031 2.410 -2.312 1.00 0.00 C ATOM 548 SG CYS A 39 1.837 2.159 -2.259 1.00 0.00 S ATOM 0 H CYS A 39 -2.295 2.141 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.025 2.907 -0.218 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.458 1.436 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.225 2.924 -3.239 1.00 0.00 H new ATOM 553 N PRO A 40 0.526 5.340 -0.483 1.00 0.00 N ATOM 554 CA PRO A 40 0.823 6.774 -0.583 1.00 0.00 C ATOM 555 C PRO A 40 1.356 7.165 -1.956 1.00 0.00 C ATOM 556 O PRO A 40 1.647 6.307 -2.789 1.00 0.00 O ATOM 557 CB PRO A 40 1.891 7.009 0.496 1.00 0.00 C ATOM 558 CG PRO A 40 2.375 5.651 0.881 1.00 0.00 C ATOM 559 CD PRO A 40 1.221 4.721 0.654 1.00 0.00 C ATOM 0 HA PRO A 40 -0.074 7.378 -0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.707 7.622 0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.473 7.534 1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.236 5.359 0.280 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.693 5.631 1.923 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.555 3.710 0.422 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.579 4.651 1.532 1.00 0.00 H new ATOM 567 N SER A 41 1.478 8.469 -2.185 1.00 0.00 N ATOM 568 CA SER A 41 1.974 8.980 -3.457 1.00 0.00 C ATOM 569 C SER A 41 3.429 9.426 -3.341 1.00 0.00 C ATOM 570 O SER A 41 3.894 10.263 -4.114 1.00 0.00 O ATOM 571 CB SER A 41 1.108 10.148 -3.933 1.00 0.00 C ATOM 572 OG SER A 41 1.007 10.166 -5.346 1.00 0.00 O ATOM 0 H SER A 41 1.240 9.191 -1.505 1.00 0.00 H new ATOM 0 HA SER A 41 1.920 8.172 -4.187 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.113 10.069 -3.495 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.536 11.088 -3.584 1.00 0.00 H new ATOM 0 HG SER A 41 0.447 10.921 -5.624 1.00 0.00 H new ATOM 578 N TYR A 42 4.144 8.861 -2.373 1.00 0.00 N ATOM 579 CA TYR A 42 5.546 9.201 -2.162 1.00 0.00 C ATOM 580 C TYR A 42 6.379 7.942 -1.923 1.00 0.00 C ATOM 581 O TYR A 42 5.908 6.986 -1.308 1.00 0.00 O ATOM 582 CB TYR A 42 5.689 10.160 -0.977 1.00 0.00 C ATOM 583 CG TYR A 42 5.385 9.525 0.362 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.165 9.736 0.992 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.320 8.715 0.995 1.00 0.00 C ATOM 586 CE1 TYR A 42 3.885 9.157 2.216 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.047 8.132 2.218 1.00 0.00 C ATOM 588 CZ TYR A 42 4.829 8.357 2.824 1.00 0.00 C ATOM 589 OH TYR A 42 4.554 7.778 4.042 1.00 0.00 O ATOM 0 H TYR A 42 3.776 8.166 -1.723 1.00 0.00 H new ATOM 0 HA TYR A 42 5.916 9.694 -3.061 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.706 10.553 -0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.022 11.009 -1.126 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.423 10.362 0.518 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.275 8.538 0.524 1.00 0.00 H new ATOM 0 HE1 TYR A 42 2.932 9.331 2.693 1.00 0.00 H new ATOM 0 HE2 TYR A 42 6.784 7.504 2.696 1.00 0.00 H new ATOM 0 HH TYR A 42 5.323 7.244 4.332 1.00 0.00 H new ATOM 599 N PRO A 43 7.632 7.925 -2.408 1.00 0.00 N ATOM 600 CA PRO A 43 8.525 6.775 -2.243 1.00 0.00 C ATOM 601 C PRO A 43 9.057 6.654 -0.819 1.00 0.00 C ATOM 602 O PRO A 43 9.233 7.655 -0.124 1.00 0.00 O ATOM 603 CB PRO A 43 9.665 7.076 -3.216 1.00 0.00 C ATOM 604 CG PRO A 43 9.703 8.562 -3.298 1.00 0.00 C ATOM 605 CD PRO A 43 8.277 9.023 -3.156 1.00 0.00 C ATOM 0 HA PRO A 43 8.017 5.830 -2.436 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.612 6.674 -2.855 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.481 6.629 -4.193 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.328 8.980 -2.509 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.126 8.890 -4.248 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.213 9.968 -2.617 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.807 9.178 -4.127 1.00 0.00 H new ATOM 613 N GLY A 44 9.312 5.422 -0.391 1.00 0.00 N ATOM 614 CA GLY A 44 9.821 5.192 0.948 1.00 0.00 C ATOM 615 C GLY A 44 11.146 5.887 1.191 1.00 0.00 C ATOM 616 O GLY A 44 12.207 5.337 0.894 1.00 0.00 O ATOM 0 H GLY A 44 9.175 4.579 -0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.091 5.544 1.677 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.941 4.121 1.109 1.00 0.00 H new ATOM 620 N ASN A 45 11.086 7.099 1.734 1.00 0.00 N ATOM 621 CA ASN A 45 12.291 7.870 2.017 1.00 0.00 C ATOM 622 C ASN A 45 11.970 9.080 2.889 1.00 0.00 C ATOM 623 O ASN A 45 12.696 9.385 3.835 1.00 0.00 O ATOM 624 CB ASN A 45 12.949 8.326 0.714 1.00 0.00 C ATOM 625 CG ASN A 45 13.970 7.329 0.202 1.00 0.00 C ATOM 626 OD1 ASN A 45 13.697 6.560 -0.720 1.00 0.00 O ATOM 627 ND2 ASN A 45 15.156 7.338 0.800 1.00 0.00 N ATOM 0 H ASN A 45 10.216 7.568 1.987 1.00 0.00 H new ATOM 0 HA ASN A 45 12.984 7.227 2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.181 8.477 -0.044 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.434 9.289 0.873 1.00 0.00 H new ATOM 0 HD21 ASN A 45 15.884 6.690 0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.339 7.993 1.560 1.00 0.00 H new ATOM 634 N GLY A 46 10.879 9.764 2.563 1.00 0.00 N ATOM 635 CA GLY A 46 10.481 10.933 3.326 1.00 0.00 C ATOM 636 C GLY A 46 10.775 12.229 2.597 1.00 0.00 C ATOM 637 O GLY A 46 11.626 13.003 3.082 1.00 0.00 O ATOM 638 OXT GLY A 46 10.153 12.470 1.540 1.00 0.00 O ATOM 0 H GLY A 46 10.263 9.530 1.784 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.414 10.876 3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.001 10.932 4.284 1.00 0.00 H new TER 642 GLY A 46