USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 221 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 Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -35:sc= -0.0429! USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.16! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -111:sc= -0.853 (180deg=-2.47!) USER MOD Single : A 15 ASN :FLIP amide:sc= -3.98! C(o=-5.3!,f=-4!) USER MOD Single : A 16 THR OG1 : rot 76:sc= 0.493 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 10:sc= 1.08 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0302 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N VAL A 2 4.513 1.341 8.385 1.00 15.00 N ATOM 19 CA VAL A 2 3.085 1.550 8.004 1.00 15.00 C ATOM 20 C VAL A 2 2.171 0.788 8.963 1.00 15.00 C ATOM 21 O VAL A 2 2.423 -0.351 9.295 1.00 15.00 O ATOM 22 CB VAL A 2 2.946 0.997 6.580 1.00 15.00 C ATOM 23 CG1 VAL A 2 3.680 -0.338 6.466 1.00 15.00 C ATOM 24 CG2 VAL A 2 1.466 0.776 6.261 1.00 15.00 C ATOM 0 HA VAL A 2 2.803 2.602 8.052 1.00 15.00 H new ATOM 0 HB VAL A 2 3.377 1.712 5.879 1.00 15.00 H new ATOM 0 HG11 VAL A 2 3.577 -0.725 5.452 1.00 15.00 H new ATOM 0 HG12 VAL A 2 4.736 -0.193 6.693 1.00 15.00 H new ATOM 0 HG13 VAL A 2 3.251 -1.050 7.171 1.00 15.00 H new ATOM 0 HG21 VAL A 2 1.367 0.383 5.249 1.00 15.00 H new ATOM 0 HG22 VAL A 2 1.043 0.064 6.970 1.00 15.00 H new ATOM 0 HG23 VAL A 2 0.932 1.723 6.336 1.00 15.00 H new ATOM 34 N THR A 3 1.112 1.405 9.404 1.00 15.00 N ATOM 35 CA THR A 3 0.176 0.714 10.336 1.00 15.00 C ATOM 36 C THR A 3 -1.252 0.803 9.795 1.00 15.00 C ATOM 37 O THR A 3 -2.048 1.604 10.243 1.00 15.00 O ATOM 38 CB THR A 3 0.301 1.474 11.657 1.00 15.00 C ATOM 39 OG1 THR A 3 1.620 1.325 12.165 1.00 15.00 O ATOM 40 CG2 THR A 3 -0.703 0.913 12.666 1.00 15.00 C ATOM 0 H THR A 3 0.852 2.361 9.159 1.00 15.00 H new ATOM 0 HA THR A 3 0.409 -0.344 10.455 1.00 15.00 H new ATOM 0 HB THR A 3 0.094 2.531 11.490 1.00 15.00 H new ATOM 0 HG1 THR A 3 1.702 1.813 13.011 1.00 15.00 H new ATOM 0 HG21 THR A 3 -0.614 1.455 13.608 1.00 15.00 H new ATOM 0 HG22 THR A 3 -1.714 1.028 12.276 1.00 15.00 H new ATOM 0 HG23 THR A 3 -0.497 -0.144 12.835 1.00 15.00 H new ATOM 48 N CYS A 4 -1.579 -0.008 8.826 1.00 15.00 N ATOM 49 CA CYS A 4 -2.952 0.038 8.246 1.00 15.00 C ATOM 50 C CYS A 4 -3.618 -1.338 8.315 1.00 15.00 C ATOM 51 O CYS A 4 -3.022 -2.309 8.735 1.00 15.00 O ATOM 52 CB CYS A 4 -2.746 0.451 6.788 1.00 15.00 C ATOM 53 SG CYS A 4 -1.472 -0.597 6.037 1.00 15.00 S ATOM 0 H CYS A 4 -0.955 -0.700 8.411 1.00 15.00 H new ATOM 0 HA CYS A 4 -3.600 0.727 8.788 1.00 15.00 H new ATOM 0 HB2 CYS A 4 -3.681 0.356 6.236 1.00 15.00 H new ATOM 0 HB3 CYS A 4 -2.449 1.498 6.734 1.00 15.00 H new ATOM 58 N GLU A 5 -4.851 -1.426 7.892 1.00 15.00 N ATOM 59 CA GLU A 5 -5.561 -2.736 7.918 1.00 15.00 C ATOM 60 C GLU A 5 -5.242 -3.525 6.644 1.00 15.00 C ATOM 61 O GLU A 5 -5.066 -2.948 5.588 1.00 15.00 O ATOM 62 CB GLU A 5 -7.047 -2.377 7.967 1.00 15.00 C ATOM 63 CG GLU A 5 -7.672 -2.944 9.245 1.00 15.00 C ATOM 64 CD GLU A 5 -7.879 -1.815 10.257 1.00 15.00 C ATOM 65 OE1 GLU A 5 -8.612 -0.892 9.941 1.00 15.00 O ATOM 66 OE2 GLU A 5 -7.301 -1.893 11.327 1.00 15.00 O ATOM 0 H GLU A 5 -5.397 -0.645 7.529 1.00 15.00 H new ATOM 0 HA GLU A 5 -5.264 -3.356 8.764 1.00 15.00 H new ATOM 0 HB2 GLU A 5 -7.171 -1.294 7.939 1.00 15.00 H new ATOM 0 HB3 GLU A 5 -7.557 -2.779 7.092 1.00 15.00 H new ATOM 0 HG2 GLU A 5 -8.625 -3.420 9.016 1.00 15.00 H new ATOM 0 HG3 GLU A 5 -7.025 -3.712 9.669 1.00 15.00 H new ATOM 73 N PRO A 6 -5.174 -4.820 6.784 1.00 15.00 N ATOM 74 CA PRO A 6 -4.871 -5.696 5.625 1.00 15.00 C ATOM 75 C PRO A 6 -6.065 -5.743 4.667 1.00 15.00 C ATOM 76 O PRO A 6 -7.156 -6.129 5.038 1.00 15.00 O ATOM 77 CB PRO A 6 -4.624 -7.060 6.263 1.00 15.00 C ATOM 78 CG PRO A 6 -5.371 -7.021 7.558 1.00 15.00 C ATOM 79 CD PRO A 6 -5.374 -5.587 8.019 1.00 15.00 C ATOM 0 HA PRO A 6 -4.023 -5.351 5.033 1.00 15.00 H new ATOM 0 HB2 PRO A 6 -4.984 -7.866 5.624 1.00 15.00 H new ATOM 0 HB3 PRO A 6 -3.560 -7.233 6.426 1.00 15.00 H new ATOM 0 HG2 PRO A 6 -6.390 -7.387 7.427 1.00 15.00 H new ATOM 0 HG3 PRO A 6 -4.894 -7.664 8.298 1.00 15.00 H new ATOM 0 HD2 PRO A 6 -6.314 -5.325 8.504 1.00 15.00 H new ATOM 0 HD3 PRO A 6 -4.579 -5.397 8.740 1.00 15.00 H new ATOM 87 N GLY A 7 -5.868 -5.347 3.440 1.00 15.00 N ATOM 88 CA GLY A 7 -6.992 -5.362 2.460 1.00 15.00 C ATOM 89 C GLY A 7 -7.601 -3.963 2.371 1.00 15.00 C ATOM 90 O GLY A 7 -8.788 -3.779 2.553 1.00 15.00 O ATOM 0 H GLY A 7 -4.977 -5.013 3.073 1.00 15.00 H new ATOM 0 HA2 GLY A 7 -6.632 -5.678 1.481 1.00 15.00 H new ATOM 0 HA3 GLY A 7 -7.750 -6.082 2.769 1.00 15.00 H new ATOM 94 N THR A 8 -6.797 -2.972 2.095 1.00 15.00 N ATOM 95 CA THR A 8 -7.330 -1.582 1.997 1.00 15.00 C ATOM 96 C THR A 8 -6.340 -0.676 1.259 1.00 15.00 C ATOM 97 O THR A 8 -6.729 0.223 0.542 1.00 15.00 O ATOM 98 CB THR A 8 -7.504 -1.125 3.447 1.00 15.00 C ATOM 99 OG1 THR A 8 -8.274 -2.087 4.158 1.00 15.00 O ATOM 100 CG2 THR A 8 -8.221 0.225 3.474 1.00 15.00 C ATOM 0 H THR A 8 -5.794 -3.064 1.933 1.00 15.00 H new ATOM 0 HA THR A 8 -8.265 -1.538 1.439 1.00 15.00 H new ATOM 0 HB THR A 8 -6.525 -1.025 3.916 1.00 15.00 H new ATOM 0 HG1 THR A 8 -8.954 -2.466 3.563 1.00 15.00 H new ATOM 0 HG21 THR A 8 -8.345 0.551 4.507 1.00 15.00 H new ATOM 0 HG22 THR A 8 -7.630 0.962 2.930 1.00 15.00 H new ATOM 0 HG23 THR A 8 -9.200 0.127 3.005 1.00 15.00 H new ATOM 108 N THR A 9 -5.065 -0.910 1.435 1.00 15.00 N ATOM 109 CA THR A 9 -4.029 -0.075 0.751 1.00 15.00 C ATOM 110 C THR A 9 -4.417 1.408 0.764 1.00 15.00 C ATOM 111 O THR A 9 -5.334 1.820 1.446 1.00 15.00 O ATOM 112 CB THR A 9 -3.960 -0.607 -0.685 1.00 15.00 C ATOM 113 OG1 THR A 9 -2.828 -0.048 -1.335 1.00 15.00 O ATOM 114 CG2 THR A 9 -5.227 -0.221 -1.450 1.00 15.00 C ATOM 0 H THR A 9 -4.693 -1.651 2.029 1.00 15.00 H new ATOM 0 HA THR A 9 -3.065 -0.142 1.255 1.00 15.00 H new ATOM 0 HB THR A 9 -3.877 -1.694 -0.662 1.00 15.00 H new ATOM 0 HG1 THR A 9 -2.778 -0.386 -2.253 1.00 15.00 H new ATOM 0 HG21 THR A 9 -5.168 -0.604 -2.469 1.00 15.00 H new ATOM 0 HG22 THR A 9 -6.097 -0.648 -0.952 1.00 15.00 H new ATOM 0 HG23 THR A 9 -5.320 0.865 -1.475 1.00 15.00 H new ATOM 122 N PHE A 10 -3.711 2.216 0.017 1.00 15.00 N ATOM 123 CA PHE A 10 -4.025 3.674 -0.016 1.00 15.00 C ATOM 124 C PHE A 10 -3.008 4.415 -0.890 1.00 15.00 C ATOM 125 O PHE A 10 -2.219 3.810 -1.588 1.00 15.00 O ATOM 126 CB PHE A 10 -3.929 4.146 1.438 1.00 15.00 C ATOM 127 CG PHE A 10 -2.717 3.530 2.100 1.00 15.00 C ATOM 128 CD1 PHE A 10 -1.455 4.117 1.940 1.00 15.00 C ATOM 129 CD2 PHE A 10 -2.858 2.375 2.877 1.00 15.00 C ATOM 130 CE1 PHE A 10 -0.335 3.547 2.558 1.00 15.00 C ATOM 131 CE2 PHE A 10 -1.739 1.807 3.494 1.00 15.00 C ATOM 132 CZ PHE A 10 -0.477 2.391 3.335 1.00 15.00 C ATOM 0 H PHE A 10 -2.930 1.928 -0.572 1.00 15.00 H new ATOM 0 HA PHE A 10 -5.011 3.869 -0.438 1.00 15.00 H new ATOM 0 HB2 PHE A 10 -3.860 5.233 1.473 1.00 15.00 H new ATOM 0 HB3 PHE A 10 -4.832 3.866 1.981 1.00 15.00 H new ATOM 0 HD1 PHE A 10 -1.346 5.009 1.340 1.00 15.00 H new ATOM 0 HD2 PHE A 10 -3.831 1.922 3.000 1.00 15.00 H new ATOM 0 HE1 PHE A 10 0.638 3.999 2.435 1.00 15.00 H new ATOM 0 HE2 PHE A 10 -1.849 0.916 4.094 1.00 15.00 H new ATOM 0 HZ PHE A 10 0.386 1.950 3.811 1.00 15.00 H new ATOM 142 N LYS A 11 -3.020 5.719 -0.856 1.00 15.00 N ATOM 143 CA LYS A 11 -2.054 6.496 -1.687 1.00 15.00 C ATOM 144 C LYS A 11 -1.100 7.287 -0.789 1.00 15.00 C ATOM 145 O LYS A 11 -1.511 8.139 -0.026 1.00 15.00 O ATOM 146 CB LYS A 11 -2.919 7.444 -2.517 1.00 15.00 C ATOM 147 CG LYS A 11 -3.008 6.928 -3.955 1.00 15.00 C ATOM 148 CD LYS A 11 -3.478 8.054 -4.877 1.00 15.00 C ATOM 149 CE LYS A 11 -4.860 8.538 -4.431 1.00 15.00 C ATOM 150 NZ LYS A 11 -5.255 9.554 -5.446 1.00 15.00 N ATOM 0 H LYS A 11 -3.656 6.281 -0.290 1.00 15.00 H new ATOM 0 HA LYS A 11 -1.438 5.852 -2.314 1.00 15.00 H new ATOM 0 HB2 LYS A 11 -3.916 7.517 -2.083 1.00 15.00 H new ATOM 0 HB3 LYS A 11 -2.492 8.447 -2.505 1.00 15.00 H new ATOM 0 HG2 LYS A 11 -2.035 6.560 -4.281 1.00 15.00 H new ATOM 0 HG3 LYS A 11 -3.701 6.088 -4.008 1.00 15.00 H new ATOM 0 HD2 LYS A 11 -2.767 8.879 -4.852 1.00 15.00 H new ATOM 0 HD3 LYS A 11 -3.520 7.701 -5.907 1.00 15.00 H new ATOM 0 HE2 LYS A 11 -5.575 7.716 -4.396 1.00 15.00 H new ATOM 0 HE3 LYS A 11 -4.824 8.971 -3.431 1.00 15.00 H new ATOM 0 HZ1 LYS A 11 -6.194 9.934 -5.210 1.00 15.00 H new ATOM 0 HZ2 LYS A 11 -4.560 10.327 -5.452 1.00 15.00 H new ATOM 0 HZ3 LYS A 11 -5.288 9.111 -6.386 1.00 15.00 H new ATOM 164 N ASP A 12 0.172 7.011 -0.873 1.00 15.00 N ATOM 165 CA ASP A 12 1.151 7.747 -0.025 1.00 15.00 C ATOM 166 C ASP A 12 2.343 8.206 -0.869 1.00 15.00 C ATOM 167 O ASP A 12 2.467 7.851 -2.024 1.00 15.00 O ATOM 168 CB ASP A 12 1.603 6.736 1.029 1.00 15.00 C ATOM 169 CG ASP A 12 2.018 7.478 2.300 1.00 15.00 C ATOM 170 OD1 ASP A 12 1.838 8.684 2.344 1.00 15.00 O ATOM 171 OD2 ASP A 12 2.509 6.828 3.208 1.00 15.00 O ATOM 0 H ASP A 12 0.576 6.308 -1.492 1.00 15.00 H new ATOM 0 HA ASP A 12 0.716 8.639 0.425 1.00 15.00 H new ATOM 0 HB2 ASP A 12 0.795 6.038 1.249 1.00 15.00 H new ATOM 0 HB3 ASP A 12 2.438 6.147 0.649 1.00 15.00 H new ATOM 176 N LYS A 13 3.215 8.992 -0.292 1.00 15.00 N ATOM 177 CA LYS A 13 4.411 9.492 -1.035 1.00 15.00 C ATOM 178 C LYS A 13 4.083 9.738 -2.515 1.00 15.00 C ATOM 179 O LYS A 13 3.232 10.544 -2.837 1.00 15.00 O ATOM 180 CB LYS A 13 5.466 8.403 -0.871 1.00 15.00 C ATOM 181 CG LYS A 13 4.881 7.064 -1.288 1.00 15.00 C ATOM 182 CD LYS A 13 6.002 6.028 -1.370 1.00 15.00 C ATOM 183 CE LYS A 13 6.553 5.762 0.034 1.00 15.00 C ATOM 184 NZ LYS A 13 8.025 5.956 -0.087 1.00 15.00 N ATOM 0 H LYS A 13 3.148 9.313 0.674 1.00 15.00 H new ATOM 0 HA LYS A 13 4.758 10.450 -0.648 1.00 15.00 H new ATOM 0 HB2 LYS A 13 6.341 8.635 -1.479 1.00 15.00 H new ATOM 0 HB3 LYS A 13 5.800 8.359 0.165 1.00 15.00 H new ATOM 0 HG2 LYS A 13 4.126 6.744 -0.570 1.00 15.00 H new ATOM 0 HG3 LYS A 13 4.384 7.156 -2.253 1.00 15.00 H new ATOM 0 HD2 LYS A 13 5.626 5.103 -1.806 1.00 15.00 H new ATOM 0 HD3 LYS A 13 6.797 6.388 -2.023 1.00 15.00 H new ATOM 0 HE2 LYS A 13 6.123 6.448 0.763 1.00 15.00 H new ATOM 0 HE3 LYS A 13 6.314 4.752 0.367 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 8.506 5.040 0.019 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 8.247 6.358 -1.020 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 8.352 6.606 0.656 1.00 15.00 H new ATOM 198 N CYS A 14 4.751 9.072 -3.423 1.00 15.00 N ATOM 199 CA CYS A 14 4.460 9.309 -4.866 1.00 15.00 C ATOM 200 C CYS A 14 3.895 8.047 -5.539 1.00 15.00 C ATOM 201 O CYS A 14 4.165 7.783 -6.694 1.00 15.00 O ATOM 202 CB CYS A 14 5.809 9.709 -5.478 1.00 15.00 C ATOM 203 SG CYS A 14 6.855 8.246 -5.700 1.00 15.00 S ATOM 0 H CYS A 14 5.477 8.382 -3.229 1.00 15.00 H new ATOM 0 HA CYS A 14 3.702 10.080 -5.007 1.00 15.00 H new ATOM 0 HB2 CYS A 14 5.650 10.200 -6.438 1.00 15.00 H new ATOM 0 HB3 CYS A 14 6.311 10.429 -4.831 1.00 15.00 H new ATOM 208 N ASN A 15 3.104 7.276 -4.838 1.00 15.00 N ATOM 209 CA ASN A 15 2.522 6.046 -5.466 1.00 15.00 C ATOM 210 C ASN A 15 1.457 5.415 -4.562 1.00 15.00 C ATOM 211 O ASN A 15 0.294 5.763 -4.625 1.00 15.00 O ATOM 212 CB ASN A 15 3.699 5.093 -5.643 1.00 15.00 C ATOM 213 CG ASN A 15 4.246 5.211 -7.068 1.00 15.00 C ATOM 214 OD1 ASN A 15 5.418 5.747 -7.259 1.00 15.00 O flip ATOM 215 ND2 ASN A 15 3.600 4.807 -8.015 1.00 15.00 N flip ATOM 0 H ASN A 15 2.836 7.440 -3.868 1.00 15.00 H new ATOM 0 HA ASN A 15 2.029 6.275 -6.411 1.00 15.00 H new ATOM 0 HB2 ASN A 15 4.482 5.328 -4.922 1.00 15.00 H new ATOM 0 HB3 ASN A 15 3.383 4.068 -5.448 1.00 15.00 H new ATOM 0 HD21 ASN A 15 2.683 4.387 -7.865 1.00 15.00 H new ATOM 0 HD22 ASN A 15 3.975 4.887 -8.960 1.00 15.00 H new ATOM 222 N THR A 16 1.840 4.481 -3.733 1.00 15.00 N ATOM 223 CA THR A 16 0.843 3.818 -2.842 1.00 15.00 C ATOM 224 C THR A 16 1.534 2.781 -1.964 1.00 15.00 C ATOM 225 O THR A 16 2.722 2.553 -2.060 1.00 15.00 O ATOM 226 CB THR A 16 -0.167 3.177 -3.813 1.00 15.00 C ATOM 227 OG1 THR A 16 -1.239 4.085 -4.032 1.00 15.00 O ATOM 228 CG2 THR A 16 -0.723 1.863 -3.247 1.00 15.00 C ATOM 0 H THR A 16 2.799 4.148 -3.634 1.00 15.00 H new ATOM 0 HA THR A 16 0.351 4.506 -2.155 1.00 15.00 H new ATOM 0 HB THR A 16 0.344 2.957 -4.750 1.00 15.00 H new ATOM 0 HG1 THR A 16 -0.947 4.795 -4.641 1.00 15.00 H new ATOM 0 HG21 THR A 16 -1.433 1.434 -3.954 1.00 15.00 H new ATOM 0 HG22 THR A 16 0.096 1.162 -3.084 1.00 15.00 H new ATOM 0 HG23 THR A 16 -1.227 2.059 -2.301 1.00 15.00 H new ATOM 236 N CYS A 17 0.791 2.176 -1.088 1.00 15.00 N ATOM 237 CA CYS A 17 1.384 1.175 -0.173 1.00 15.00 C ATOM 238 C CYS A 17 0.341 0.106 0.182 1.00 15.00 C ATOM 239 O CYS A 17 -0.362 0.217 1.166 1.00 15.00 O ATOM 240 CB CYS A 17 1.749 2.003 1.054 1.00 15.00 C ATOM 241 SG CYS A 17 3.545 2.211 1.161 1.00 15.00 S ATOM 0 H CYS A 17 -0.209 2.334 -0.967 1.00 15.00 H new ATOM 0 HA CYS A 17 2.237 0.645 -0.597 1.00 15.00 H new ATOM 0 HB2 CYS A 17 1.266 2.979 1.000 1.00 15.00 H new ATOM 0 HB3 CYS A 17 1.379 1.514 1.955 1.00 15.00 H new ATOM 246 N ARG A 18 0.231 -0.924 -0.613 1.00 15.00 N ATOM 247 CA ARG A 18 -0.772 -1.991 -0.318 1.00 15.00 C ATOM 248 C ARG A 18 -0.545 -2.573 1.080 1.00 15.00 C ATOM 249 O ARG A 18 0.449 -3.222 1.337 1.00 15.00 O ATOM 250 CB ARG A 18 -0.544 -3.062 -1.386 1.00 15.00 C ATOM 251 CG ARG A 18 -1.416 -4.279 -1.079 1.00 15.00 C ATOM 252 CD ARG A 18 -2.883 -3.936 -1.344 1.00 15.00 C ATOM 253 NE ARG A 18 -3.391 -5.057 -2.180 1.00 15.00 N ATOM 254 CZ ARG A 18 -4.183 -4.812 -3.186 1.00 15.00 C ATOM 255 NH1 ARG A 18 -5.116 -3.908 -3.075 1.00 15.00 N ATOM 256 NH2 ARG A 18 -4.041 -5.469 -4.303 1.00 15.00 N ATOM 0 H ARG A 18 0.790 -1.074 -1.453 1.00 15.00 H new ATOM 0 HA ARG A 18 -1.792 -1.606 -0.336 1.00 15.00 H new ATOM 0 HB2 ARG A 18 -0.788 -2.666 -2.372 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.507 -3.350 -1.409 1.00 15.00 H new ATOM 0 HG2 ARG A 18 -1.111 -5.123 -1.698 1.00 15.00 H new ATOM 0 HG3 ARG A 18 -1.284 -4.581 -0.040 1.00 15.00 H new ATOM 0 HD2 ARG A 18 -3.444 -3.851 -0.413 1.00 15.00 H new ATOM 0 HD3 ARG A 18 -2.979 -2.982 -1.862 1.00 15.00 H new ATOM 0 HE ARG A 18 -3.120 -6.017 -1.966 1.00 15.00 H new ATOM 0 HH11 ARG A 18 -5.226 -3.393 -2.201 1.00 15.00 H new ATOM 0 HH12 ARG A 18 -5.736 -3.716 -3.862 1.00 15.00 H new ATOM 0 HH21 ARG A 18 -3.310 -6.175 -4.390 1.00 15.00 H new ATOM 0 HH22 ARG A 18 -4.661 -5.277 -5.090 1.00 15.00 H new ATOM 270 N CYS A 19 -1.462 -2.349 1.984 1.00 15.00 N ATOM 271 CA CYS A 19 -1.304 -2.889 3.367 1.00 15.00 C ATOM 272 C CYS A 19 -1.059 -4.403 3.324 1.00 15.00 C ATOM 273 O CYS A 19 -1.730 -5.132 2.621 1.00 15.00 O ATOM 274 CB CYS A 19 -2.631 -2.580 4.063 1.00 15.00 C ATOM 275 SG CYS A 19 -2.353 -2.405 5.843 1.00 15.00 S ATOM 0 H CYS A 19 -2.316 -1.814 1.824 1.00 15.00 H new ATOM 0 HA CYS A 19 -0.455 -2.447 3.888 1.00 15.00 H new ATOM 0 HB2 CYS A 19 -3.061 -1.663 3.659 1.00 15.00 H new ATOM 0 HB3 CYS A 19 -3.348 -3.379 3.873 1.00 15.00 H new ATOM 280 N GLY A 20 -0.098 -4.877 4.072 1.00 15.00 N ATOM 281 CA GLY A 20 0.199 -6.338 4.077 1.00 15.00 C ATOM 282 C GLY A 20 -1.062 -7.123 4.441 1.00 15.00 C ATOM 283 O GLY A 20 -2.160 -6.605 4.404 1.00 15.00 O ATOM 0 H GLY A 20 0.495 -4.313 4.681 1.00 15.00 H new ATOM 0 HA2 GLY A 20 0.561 -6.648 3.097 1.00 15.00 H new ATOM 0 HA3 GLY A 20 0.992 -6.555 4.793 1.00 15.00 H new ATOM 287 N SER A 21 -0.912 -8.372 4.788 1.00 15.00 N ATOM 288 CA SER A 21 -2.100 -9.198 5.152 1.00 15.00 C ATOM 289 C SER A 21 -2.327 -9.169 6.667 1.00 15.00 C ATOM 290 O SER A 21 -3.414 -9.430 7.145 1.00 15.00 O ATOM 291 CB SER A 21 -1.754 -10.612 4.691 1.00 15.00 C ATOM 292 OG SER A 21 -1.134 -10.551 3.413 1.00 15.00 O ATOM 0 H SER A 21 -0.016 -8.858 4.835 1.00 15.00 H new ATOM 0 HA SER A 21 -3.015 -8.828 4.689 1.00 15.00 H new ATOM 0 HB2 SER A 21 -1.087 -11.088 5.409 1.00 15.00 H new ATOM 0 HB3 SER A 21 -2.656 -11.222 4.642 1.00 15.00 H new ATOM 0 HG SER A 21 -0.909 -11.457 3.115 1.00 15.00 H new ATOM 298 N ASP A 22 -1.313 -8.855 7.425 1.00 15.00 N ATOM 299 CA ASP A 22 -1.477 -8.813 8.906 1.00 15.00 C ATOM 300 C ASP A 22 -1.363 -7.372 9.412 1.00 15.00 C ATOM 301 O ASP A 22 -1.271 -7.126 10.598 1.00 15.00 O ATOM 302 CB ASP A 22 -0.336 -9.666 9.461 1.00 15.00 C ATOM 303 CG ASP A 22 0.972 -9.275 8.772 1.00 15.00 C ATOM 304 OD1 ASP A 22 1.209 -9.757 7.676 1.00 15.00 O ATOM 305 OD2 ASP A 22 1.715 -8.499 9.350 1.00 15.00 O ATOM 0 H ASP A 22 -0.379 -8.626 7.084 1.00 15.00 H new ATOM 0 HA ASP A 22 -2.452 -9.185 9.220 1.00 15.00 H new ATOM 0 HB2 ASP A 22 -0.250 -9.522 10.538 1.00 15.00 H new ATOM 0 HB3 ASP A 22 -0.544 -10.723 9.297 1.00 15.00 H new ATOM 310 N GLY A 23 -1.367 -6.419 8.520 1.00 15.00 N ATOM 311 CA GLY A 23 -1.259 -4.995 8.949 1.00 15.00 C ATOM 312 C GLY A 23 0.192 -4.679 9.321 1.00 15.00 C ATOM 313 O GLY A 23 1.057 -5.529 9.262 1.00 15.00 O ATOM 0 H GLY A 23 -1.440 -6.565 7.513 1.00 15.00 H new ATOM 0 HA2 GLY A 23 -1.591 -4.337 8.146 1.00 15.00 H new ATOM 0 HA3 GLY A 23 -1.912 -4.811 9.802 1.00 15.00 H new ATOM 317 N LYS A 24 0.463 -3.460 9.705 1.00 15.00 N ATOM 318 CA LYS A 24 1.858 -3.087 10.083 1.00 15.00 C ATOM 319 C LYS A 24 2.820 -3.389 8.934 1.00 15.00 C ATOM 320 O LYS A 24 3.992 -3.629 9.140 1.00 15.00 O ATOM 321 CB LYS A 24 2.188 -3.954 11.297 1.00 15.00 C ATOM 322 CG LYS A 24 1.525 -3.364 12.541 1.00 15.00 C ATOM 323 CD LYS A 24 0.030 -3.689 12.521 1.00 15.00 C ATOM 324 CE LYS A 24 -0.419 -4.116 13.920 1.00 15.00 C ATOM 325 NZ LYS A 24 -0.871 -5.527 13.763 1.00 15.00 N ATOM 0 H LYS A 24 -0.221 -2.706 9.773 1.00 15.00 H new ATOM 0 HA LYS A 24 1.952 -2.024 10.303 1.00 15.00 H new ATOM 0 HB2 LYS A 24 1.838 -4.974 11.135 1.00 15.00 H new ATOM 0 HB3 LYS A 24 3.268 -4.006 11.437 1.00 15.00 H new ATOM 0 HG2 LYS A 24 1.985 -3.772 13.441 1.00 15.00 H new ATOM 0 HG3 LYS A 24 1.674 -2.285 12.569 1.00 15.00 H new ATOM 0 HD2 LYS A 24 -0.538 -2.817 12.196 1.00 15.00 H new ATOM 0 HD3 LYS A 24 -0.170 -4.486 11.804 1.00 15.00 H new ATOM 0 HE2 LYS A 24 0.398 -4.040 14.638 1.00 15.00 H new ATOM 0 HE3 LYS A 24 -1.225 -3.481 14.287 1.00 15.00 H new ATOM 0 HZ1 LYS A 24 -1.195 -5.892 14.681 1.00 15.00 H new ATOM 0 HZ2 LYS A 24 -1.654 -5.567 13.079 1.00 15.00 H new ATOM 0 HZ3 LYS A 24 -0.080 -6.109 13.419 1.00 15.00 H new ATOM 339 N SER A 25 2.334 -3.375 7.726 1.00 15.00 N ATOM 340 CA SER A 25 3.223 -3.655 6.566 1.00 15.00 C ATOM 341 C SER A 25 2.551 -3.202 5.271 1.00 15.00 C ATOM 342 O SER A 25 1.345 -3.242 5.140 1.00 15.00 O ATOM 343 CB SER A 25 3.413 -5.172 6.566 1.00 15.00 C ATOM 344 OG SER A 25 4.396 -5.522 7.532 1.00 15.00 O ATOM 0 H SER A 25 1.360 -3.182 7.491 1.00 15.00 H new ATOM 0 HA SER A 25 4.174 -3.127 6.637 1.00 15.00 H new ATOM 0 HB2 SER A 25 2.470 -5.668 6.794 1.00 15.00 H new ATOM 0 HB3 SER A 25 3.721 -5.512 5.577 1.00 15.00 H new ATOM 0 HG SER A 25 4.612 -4.737 8.078 1.00 15.00 H new ATOM 350 N ALA A 26 3.322 -2.771 4.313 1.00 15.00 N ATOM 351 CA ALA A 26 2.722 -2.318 3.029 1.00 15.00 C ATOM 352 C ALA A 26 3.652 -2.656 1.859 1.00 15.00 C ATOM 353 O ALA A 26 4.845 -2.432 1.919 1.00 15.00 O ATOM 354 CB ALA A 26 2.570 -0.804 3.174 1.00 15.00 C ATOM 0 H ALA A 26 4.339 -2.713 4.363 1.00 15.00 H new ATOM 0 HA ALA A 26 1.768 -2.805 2.826 1.00 15.00 H new ATOM 0 HB1 ALA A 26 2.132 -0.393 2.264 1.00 15.00 H new ATOM 0 HB2 ALA A 26 1.920 -0.583 4.021 1.00 15.00 H new ATOM 0 HB3 ALA A 26 3.549 -0.354 3.341 1.00 15.00 H new ATOM 360 N ALA A 27 3.116 -3.184 0.790 1.00 15.00 N ATOM 361 CA ALA A 27 3.976 -3.521 -0.382 1.00 15.00 C ATOM 362 C ALA A 27 4.649 -2.248 -0.889 1.00 15.00 C ATOM 363 O ALA A 27 5.853 -2.102 -0.838 1.00 15.00 O ATOM 364 CB ALA A 27 3.020 -4.091 -1.432 1.00 15.00 C ATOM 0 H ALA A 27 2.124 -3.396 0.678 1.00 15.00 H new ATOM 0 HA ALA A 27 4.765 -4.234 -0.140 1.00 15.00 H new ATOM 0 HB1 ALA A 27 3.581 -4.363 -2.326 1.00 15.00 H new ATOM 0 HB2 ALA A 27 2.525 -4.976 -1.031 1.00 15.00 H new ATOM 0 HB3 ALA A 27 2.271 -3.341 -1.688 1.00 15.00 H new ATOM 370 N CYS A 28 3.866 -1.316 -1.349 1.00 15.00 N ATOM 371 CA CYS A 28 4.427 -0.021 -1.832 1.00 15.00 C ATOM 372 C CYS A 28 5.316 -0.206 -3.067 1.00 15.00 C ATOM 373 O CYS A 28 6.450 -0.631 -2.973 1.00 15.00 O ATOM 374 CB CYS A 28 5.251 0.510 -0.657 1.00 15.00 C ATOM 375 SG CYS A 28 4.293 0.360 0.872 1.00 15.00 S ATOM 0 H CYS A 28 2.851 -1.394 -1.413 1.00 15.00 H new ATOM 0 HA CYS A 28 3.635 0.663 -2.137 1.00 15.00 H new ATOM 0 HB2 CYS A 28 6.183 -0.049 -0.571 1.00 15.00 H new ATOM 0 HB3 CYS A 28 5.519 1.552 -0.829 1.00 15.00 H new ATOM 380 N THR A 29 4.812 0.140 -4.222 1.00 15.00 N ATOM 381 CA THR A 29 5.637 0.015 -5.468 1.00 15.00 C ATOM 382 C THR A 29 6.680 1.146 -5.516 1.00 15.00 C ATOM 383 O THR A 29 7.843 0.931 -5.245 1.00 15.00 O ATOM 384 CB THR A 29 4.660 0.108 -6.661 1.00 15.00 C ATOM 385 OG1 THR A 29 5.378 0.522 -7.815 1.00 15.00 O ATOM 386 CG2 THR A 29 3.524 1.111 -6.394 1.00 15.00 C ATOM 0 H THR A 29 3.869 0.503 -4.360 1.00 15.00 H new ATOM 0 HA THR A 29 6.180 -0.930 -5.498 1.00 15.00 H new ATOM 0 HB THR A 29 4.215 -0.876 -6.810 1.00 15.00 H new ATOM 0 HG1 THR A 29 4.765 0.582 -8.577 1.00 15.00 H new ATOM 0 HG21 THR A 29 2.859 1.146 -7.257 1.00 15.00 H new ATOM 0 HG22 THR A 29 2.961 0.797 -5.515 1.00 15.00 H new ATOM 0 HG23 THR A 29 3.946 2.101 -6.220 1.00 15.00 H new ATOM 394 N LEU A 30 6.256 2.345 -5.843 1.00 15.00 N ATOM 395 CA LEU A 30 7.171 3.535 -5.909 1.00 15.00 C ATOM 396 C LEU A 30 8.637 3.166 -6.115 1.00 15.00 C ATOM 397 O LEU A 30 9.312 2.711 -5.212 1.00 15.00 O ATOM 398 CB LEU A 30 7.014 4.272 -4.572 1.00 15.00 C ATOM 399 CG LEU A 30 6.846 3.280 -3.421 1.00 15.00 C ATOM 400 CD1 LEU A 30 7.538 3.830 -2.176 1.00 15.00 C ATOM 401 CD2 LEU A 30 5.355 3.092 -3.131 1.00 15.00 C ATOM 0 H LEU A 30 5.285 2.555 -6.074 1.00 15.00 H new ATOM 0 HA LEU A 30 6.896 4.145 -6.769 1.00 15.00 H new ATOM 0 HB2 LEU A 30 7.887 4.899 -4.393 1.00 15.00 H new ATOM 0 HB3 LEU A 30 6.149 4.934 -4.616 1.00 15.00 H new ATOM 0 HG LEU A 30 7.290 2.323 -3.693 1.00 15.00 H new ATOM 0 HD11 LEU A 30 7.420 3.125 -1.353 1.00 15.00 H new ATOM 0 HD12 LEU A 30 8.599 3.973 -2.382 1.00 15.00 H new ATOM 0 HD13 LEU A 30 7.090 4.785 -1.903 1.00 15.00 H new ATOM 0 HD21 LEU A 30 5.230 2.385 -2.311 1.00 15.00 H new ATOM 0 HD22 LEU A 30 4.914 4.050 -2.855 1.00 15.00 H new ATOM 0 HD23 LEU A 30 4.857 2.707 -4.021 1.00 15.00 H new ATOM 413 N LYS A 31 9.151 3.424 -7.283 1.00 15.00 N ATOM 414 CA LYS A 31 10.586 3.156 -7.538 1.00 15.00 C ATOM 415 C LYS A 31 11.340 4.402 -7.078 1.00 15.00 C ATOM 416 O LYS A 31 12.008 5.064 -7.848 1.00 15.00 O ATOM 417 CB LYS A 31 10.727 2.964 -9.058 1.00 15.00 C ATOM 418 CG LYS A 31 9.468 2.320 -9.664 1.00 15.00 C ATOM 419 CD LYS A 31 9.781 0.899 -10.119 1.00 15.00 C ATOM 420 CE LYS A 31 8.513 0.050 -10.010 1.00 15.00 C ATOM 421 NZ LYS A 31 8.596 -0.912 -11.144 1.00 15.00 N ATOM 0 H LYS A 31 8.635 3.810 -8.073 1.00 15.00 H new ATOM 0 HA LYS A 31 10.972 2.278 -7.020 1.00 15.00 H new ATOM 0 HB2 LYS A 31 10.908 3.929 -9.532 1.00 15.00 H new ATOM 0 HB3 LYS A 31 11.594 2.338 -9.268 1.00 15.00 H new ATOM 0 HG2 LYS A 31 8.665 2.307 -8.927 1.00 15.00 H new ATOM 0 HG3 LYS A 31 9.116 2.913 -10.508 1.00 15.00 H new ATOM 0 HD2 LYS A 31 10.143 0.904 -11.147 1.00 15.00 H new ATOM 0 HD3 LYS A 31 10.573 0.473 -9.504 1.00 15.00 H new ATOM 0 HE2 LYS A 31 8.467 -0.470 -9.053 1.00 15.00 H new ATOM 0 HE3 LYS A 31 7.617 0.667 -10.080 1.00 15.00 H new ATOM 0 HZ1 LYS A 31 7.760 -1.530 -11.137 1.00 15.00 H new ATOM 0 HZ2 LYS A 31 8.631 -0.388 -12.042 1.00 15.00 H new ATOM 0 HZ3 LYS A 31 9.455 -1.490 -11.046 1.00 15.00 H new ATOM 435 N ALA A 32 11.170 4.746 -5.824 1.00 15.00 N ATOM 436 CA ALA A 32 11.793 5.977 -5.255 1.00 15.00 C ATOM 437 C ALA A 32 10.933 7.179 -5.637 1.00 15.00 C ATOM 438 O ALA A 32 10.339 7.216 -6.696 1.00 15.00 O ATOM 439 CB ALA A 32 13.182 6.095 -5.867 1.00 15.00 C ATOM 0 H ALA A 32 10.612 4.211 -5.158 1.00 15.00 H new ATOM 0 HA ALA A 32 11.865 5.935 -4.168 1.00 15.00 H new ATOM 0 HB1 ALA A 32 13.677 6.985 -5.478 1.00 15.00 H new ATOM 0 HB2 ALA A 32 13.769 5.213 -5.611 1.00 15.00 H new ATOM 0 HB3 ALA A 32 13.097 6.172 -6.951 1.00 15.00 H new ATOM 445 N CYS A 33 10.846 8.156 -4.784 1.00 15.00 N ATOM 446 CA CYS A 33 10.005 9.342 -5.111 1.00 15.00 C ATOM 447 C CYS A 33 10.867 10.600 -5.219 1.00 15.00 C ATOM 448 O CYS A 33 11.234 11.191 -4.223 1.00 15.00 O ATOM 449 CB CYS A 33 9.012 9.473 -3.952 1.00 15.00 C ATOM 450 SG CYS A 33 7.869 8.068 -3.960 1.00 15.00 S ATOM 0 H CYS A 33 11.316 8.188 -3.879 1.00 15.00 H new ATOM 0 HA CYS A 33 9.498 9.223 -6.068 1.00 15.00 H new ATOM 0 HB2 CYS A 33 9.549 9.511 -3.004 1.00 15.00 H new ATOM 0 HB3 CYS A 33 8.456 10.406 -4.041 1.00 15.00 H new ATOM 455 N PRO A 34 11.152 10.970 -6.436 1.00 15.00 N ATOM 456 CA PRO A 34 11.974 12.176 -6.694 1.00 15.00 C ATOM 457 C PRO A 34 11.145 13.441 -6.458 1.00 15.00 C ATOM 458 O PRO A 34 11.607 14.402 -5.875 1.00 15.00 O ATOM 459 CB PRO A 34 12.351 12.043 -8.164 1.00 15.00 C ATOM 460 CG PRO A 34 11.280 11.188 -8.769 1.00 15.00 C ATOM 461 CD PRO A 34 10.742 10.301 -7.674 1.00 15.00 C ATOM 0 HA PRO A 34 12.844 12.252 -6.041 1.00 15.00 H new ATOM 0 HB2 PRO A 34 12.397 13.018 -8.648 1.00 15.00 H new ATOM 0 HB3 PRO A 34 13.333 11.584 -8.279 1.00 15.00 H new ATOM 0 HG2 PRO A 34 10.486 11.806 -9.188 1.00 15.00 H new ATOM 0 HG3 PRO A 34 11.682 10.589 -9.586 1.00 15.00 H new ATOM 0 HD2 PRO A 34 9.658 10.206 -7.735 1.00 15.00 H new ATOM 0 HD3 PRO A 34 11.155 9.294 -7.738 1.00 15.00 H new