USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 209 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -152:sc= 0 (180deg=-0.308) USER MOD Single : A 4 THR OG1 : rot -54:sc= 1.05 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot -50:sc= 0.0741 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -17.303 0.615 10.966 1.00 0.00 N ATOM 2 CA MET A 1 -16.710 0.206 9.661 1.00 0.00 C ATOM 3 C MET A 1 -17.722 0.416 8.532 1.00 0.00 C ATOM 4 O MET A 1 -18.381 -0.512 8.106 1.00 0.00 O ATOM 5 CB MET A 1 -16.383 -1.278 9.824 1.00 0.00 C ATOM 6 CG MET A 1 -15.173 -1.632 8.958 1.00 0.00 C ATOM 7 SD MET A 1 -14.458 -3.192 9.531 1.00 0.00 S ATOM 8 CE MET A 1 -15.220 -4.258 8.283 1.00 0.00 C ATOM 0 H1 MET A 1 -16.547 0.924 11.609 1.00 0.00 H new ATOM 0 H2 MET A 1 -17.970 1.398 10.814 1.00 0.00 H new ATOM 0 H3 MET A 1 -17.807 -0.192 11.387 1.00 0.00 H new ATOM 0 HA MET A 1 -15.826 0.791 9.405 1.00 0.00 H new ATOM 0 HB2 MET A 1 -16.173 -1.502 10.870 1.00 0.00 H new ATOM 0 HB3 MET A 1 -17.241 -1.884 9.534 1.00 0.00 H new ATOM 0 HG2 MET A 1 -15.473 -1.719 7.914 1.00 0.00 H new ATOM 0 HG3 MET A 1 -14.429 -0.837 9.011 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.910 -5.290 8.448 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.305 -4.188 8.358 1.00 0.00 H new ATOM 0 HE3 MET A 1 -14.904 -3.939 7.290 1.00 0.00 H new ATOM 20 N PRO A 2 -17.805 1.639 8.083 1.00 0.00 N ATOM 21 CA PRO A 2 -18.742 1.988 6.986 1.00 0.00 C ATOM 22 C PRO A 2 -18.218 1.469 5.643 1.00 0.00 C ATOM 23 O PRO A 2 -18.820 1.678 4.609 1.00 0.00 O ATOM 24 CB PRO A 2 -18.762 3.514 7.008 1.00 0.00 C ATOM 25 CG PRO A 2 -17.459 3.913 7.625 1.00 0.00 C ATOM 26 CD PRO A 2 -17.044 2.800 8.553 1.00 0.00 C ATOM 0 HA PRO A 2 -19.732 1.549 7.113 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -18.863 3.921 6.002 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -19.604 3.889 7.589 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -16.703 4.075 6.856 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -17.563 4.850 8.171 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -15.970 2.619 8.503 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -17.280 3.037 9.590 1.00 0.00 H new ATOM 34 N GLY A 3 -17.101 0.792 5.650 1.00 0.00 N ATOM 35 CA GLY A 3 -16.543 0.260 4.375 1.00 0.00 C ATOM 36 C GLY A 3 -15.036 0.523 4.328 1.00 0.00 C ATOM 37 O GLY A 3 -14.279 -0.036 5.097 1.00 0.00 O ATOM 0 H GLY A 3 -16.551 0.585 6.484 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -16.739 -0.810 4.298 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -17.033 0.735 3.525 1.00 0.00 H new ATOM 41 N THR A 4 -14.600 1.366 3.428 1.00 0.00 N ATOM 42 CA THR A 4 -13.144 1.674 3.315 1.00 0.00 C ATOM 43 C THR A 4 -12.341 0.386 3.493 1.00 0.00 C ATOM 44 O THR A 4 -11.218 0.398 3.956 1.00 0.00 O ATOM 45 CB THR A 4 -12.745 2.690 4.392 1.00 0.00 C ATOM 46 OG1 THR A 4 -11.335 2.887 4.371 1.00 0.00 O ATOM 47 CG2 THR A 4 -13.168 2.175 5.767 1.00 0.00 C ATOM 0 H THR A 4 -15.195 1.858 2.762 1.00 0.00 H new ATOM 0 HA THR A 4 -12.936 2.098 2.333 1.00 0.00 H new ATOM 0 HB THR A 4 -13.244 3.638 4.191 1.00 0.00 H new ATOM 0 HG1 THR A 4 -10.883 2.022 4.455 1.00 0.00 H new ATOM 0 HG21 THR A 4 -12.883 2.899 6.530 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.249 2.034 5.786 1.00 0.00 H new ATOM 0 HG23 THR A 4 -12.674 1.224 5.967 1.00 0.00 H new ATOM 55 N ILE A 5 -12.913 -0.725 3.127 1.00 0.00 N ATOM 56 CA ILE A 5 -12.192 -2.019 3.271 1.00 0.00 C ATOM 57 C ILE A 5 -11.125 -2.131 2.180 1.00 0.00 C ATOM 58 O ILE A 5 -10.214 -2.931 2.269 1.00 0.00 O ATOM 59 CB ILE A 5 -13.187 -3.174 3.142 1.00 0.00 C ATOM 60 CG1 ILE A 5 -14.346 -2.954 4.117 1.00 0.00 C ATOM 61 CG2 ILE A 5 -12.485 -4.492 3.476 1.00 0.00 C ATOM 62 CD1 ILE A 5 -15.468 -3.947 3.813 1.00 0.00 C ATOM 0 H ILE A 5 -13.851 -0.793 2.733 1.00 0.00 H new ATOM 0 HA ILE A 5 -11.713 -2.064 4.249 1.00 0.00 H new ATOM 0 HB ILE A 5 -13.569 -3.215 2.122 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -14.001 -3.083 5.143 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.717 -1.933 4.032 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.194 -5.315 3.384 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -11.656 -4.648 2.785 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -12.104 -4.453 4.497 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -16.292 -3.789 4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -15.820 -3.797 2.792 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -15.093 -4.965 3.921 1.00 0.00 H new ATOM 74 N LYS A 6 -11.226 -1.331 1.154 1.00 0.00 N ATOM 75 CA LYS A 6 -10.215 -1.390 0.061 1.00 0.00 C ATOM 76 C LYS A 6 -9.306 -0.161 0.140 1.00 0.00 C ATOM 77 O LYS A 6 -8.147 -0.210 -0.222 1.00 0.00 O ATOM 78 CB LYS A 6 -10.924 -1.418 -1.295 1.00 0.00 C ATOM 79 CG LYS A 6 -11.585 -0.063 -1.556 1.00 0.00 C ATOM 80 CD LYS A 6 -12.618 -0.208 -2.674 1.00 0.00 C ATOM 81 CE LYS A 6 -12.516 0.989 -3.624 1.00 0.00 C ATOM 82 NZ LYS A 6 -13.823 1.036 -4.340 1.00 0.00 N ATOM 0 H LYS A 6 -11.965 -0.639 1.026 1.00 0.00 H new ATOM 0 HA LYS A 6 -9.615 -2.293 0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.209 -1.644 -2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.674 -2.209 -1.308 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -12.065 0.301 -0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.832 0.674 -1.835 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.449 -1.135 -3.221 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.621 -0.266 -2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.335 1.913 -3.075 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.689 0.867 -4.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.824 1.833 -5.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.966 0.147 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -14.592 1.161 -3.651 1.00 0.00 H new ATOM 96 N GLU A 7 -9.821 0.942 0.611 1.00 0.00 N ATOM 97 CA GLU A 7 -8.981 2.168 0.714 1.00 0.00 C ATOM 98 C GLU A 7 -7.822 1.904 1.676 1.00 0.00 C ATOM 99 O GLU A 7 -6.801 2.563 1.630 1.00 0.00 O ATOM 100 CB GLU A 7 -9.828 3.329 1.244 1.00 0.00 C ATOM 101 CG GLU A 7 -10.794 3.795 0.153 1.00 0.00 C ATOM 102 CD GLU A 7 -10.540 5.270 -0.162 1.00 0.00 C ATOM 103 OE1 GLU A 7 -9.388 5.627 -0.345 1.00 0.00 O ATOM 104 OE2 GLU A 7 -11.502 6.019 -0.216 1.00 0.00 O ATOM 0 H GLU A 7 -10.785 1.047 0.928 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.591 2.426 -0.271 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.384 3.014 2.127 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.184 4.153 1.550 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.661 3.193 -0.746 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.824 3.655 0.481 1.00 0.00 H new ATOM 111 N ASN A 8 -7.969 0.943 2.546 1.00 0.00 N ATOM 112 CA ASN A 8 -6.875 0.635 3.508 1.00 0.00 C ATOM 113 C ASN A 8 -5.818 -0.226 2.813 1.00 0.00 C ATOM 114 O ASN A 8 -4.643 0.086 2.829 1.00 0.00 O ATOM 115 CB ASN A 8 -7.446 -0.126 4.708 1.00 0.00 C ATOM 116 CG ASN A 8 -6.300 -0.597 5.605 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.140 -1.779 5.838 1.00 0.00 O ATOM 118 ND2 ASN A 8 -5.488 0.284 6.126 1.00 0.00 N ATOM 0 H ASN A 8 -8.800 0.358 2.632 1.00 0.00 H new ATOM 0 HA ASN A 8 -6.421 1.564 3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.122 0.517 5.271 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.029 -0.981 4.366 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.722 -0.021 6.727 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.620 1.277 5.932 1.00 0.00 H new ATOM 125 N ILE A 9 -6.225 -1.307 2.203 1.00 0.00 N ATOM 126 CA ILE A 9 -5.240 -2.184 1.507 1.00 0.00 C ATOM 127 C ILE A 9 -4.587 -1.409 0.362 1.00 0.00 C ATOM 128 O ILE A 9 -3.385 -1.433 0.190 1.00 0.00 O ATOM 129 CB ILE A 9 -5.957 -3.414 0.944 1.00 0.00 C ATOM 130 CG1 ILE A 9 -6.691 -4.140 2.074 1.00 0.00 C ATOM 131 CG2 ILE A 9 -4.932 -4.360 0.315 1.00 0.00 C ATOM 132 CD1 ILE A 9 -5.708 -4.454 3.203 1.00 0.00 C ATOM 0 H ILE A 9 -7.195 -1.620 2.157 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.475 -2.502 2.215 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.675 -3.099 0.187 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.506 -3.521 2.449 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -7.137 -5.061 1.699 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.443 -5.236 -0.086 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.408 -3.845 -0.490 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.214 -4.674 1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.231 -4.971 4.008 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.908 -5.090 2.823 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.283 -3.525 3.584 1.00 0.00 H new ATOM 144 N ILE A 10 -5.368 -0.716 -0.423 1.00 0.00 N ATOM 145 CA ILE A 10 -4.783 0.060 -1.553 1.00 0.00 C ATOM 146 C ILE A 10 -3.589 0.867 -1.040 1.00 0.00 C ATOM 147 O ILE A 10 -2.655 1.141 -1.767 1.00 0.00 O ATOM 148 CB ILE A 10 -5.841 1.009 -2.123 1.00 0.00 C ATOM 149 CG1 ILE A 10 -6.860 0.205 -2.934 1.00 0.00 C ATOM 150 CG2 ILE A 10 -5.171 2.041 -3.032 1.00 0.00 C ATOM 151 CD1 ILE A 10 -8.132 1.033 -3.118 1.00 0.00 C ATOM 0 H ILE A 10 -6.382 -0.654 -0.331 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.454 -0.621 -2.337 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.346 1.522 -1.304 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.441 -0.059 -3.905 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.092 -0.729 -2.423 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.926 2.715 -3.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.444 2.614 -2.457 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.665 1.530 -3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.858 0.461 -3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -8.553 1.274 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.892 1.955 -3.648 1.00 0.00 H new ATOM 163 N GLY A 11 -3.611 1.243 0.209 1.00 0.00 N ATOM 164 CA GLY A 11 -2.475 2.023 0.772 1.00 0.00 C ATOM 165 C GLY A 11 -1.347 1.063 1.153 1.00 0.00 C ATOM 166 O GLY A 11 -0.194 1.437 1.218 1.00 0.00 O ATOM 0 H GLY A 11 -4.367 1.043 0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.119 2.750 0.041 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.802 2.585 1.647 1.00 0.00 H new ATOM 170 N VAL A 12 -1.676 -0.176 1.399 1.00 0.00 N ATOM 171 CA VAL A 12 -0.628 -1.168 1.770 1.00 0.00 C ATOM 172 C VAL A 12 0.322 -1.367 0.588 1.00 0.00 C ATOM 173 O VAL A 12 1.506 -1.584 0.759 1.00 0.00 O ATOM 174 CB VAL A 12 -1.295 -2.499 2.121 1.00 0.00 C ATOM 175 CG1 VAL A 12 -0.224 -3.565 2.361 1.00 0.00 C ATOM 176 CG2 VAL A 12 -2.136 -2.327 3.388 1.00 0.00 C ATOM 0 H VAL A 12 -2.626 -0.544 1.359 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.065 -0.805 2.630 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.936 -2.811 1.296 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.703 -4.512 2.611 1.00 0.00 H new ATOM 0 HG12 VAL A 12 0.375 -3.688 1.459 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.419 -3.255 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.612 -3.274 3.640 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.494 -2.013 4.211 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.902 -1.570 3.217 1.00 0.00 H new ATOM 186 N SER A 13 -0.185 -1.288 -0.612 1.00 0.00 N ATOM 187 CA SER A 13 0.687 -1.467 -1.805 1.00 0.00 C ATOM 188 C SER A 13 1.533 -0.209 -2.007 1.00 0.00 C ATOM 189 O SER A 13 2.644 -0.267 -2.497 1.00 0.00 O ATOM 190 CB SER A 13 -0.182 -1.699 -3.042 1.00 0.00 C ATOM 191 OG SER A 13 0.018 -3.025 -3.513 1.00 0.00 O ATOM 0 H SER A 13 -1.168 -1.107 -0.817 1.00 0.00 H new ATOM 0 HA SER A 13 1.340 -2.327 -1.654 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.233 -1.542 -2.798 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.075 -0.981 -3.821 1.00 0.00 H new ATOM 0 HG SER A 13 -0.539 -3.178 -4.305 1.00 0.00 H new ATOM 197 N TYR A 14 1.016 0.930 -1.631 1.00 0.00 N ATOM 198 CA TYR A 14 1.791 2.190 -1.798 1.00 0.00 C ATOM 199 C TYR A 14 3.128 2.063 -1.071 1.00 0.00 C ATOM 200 O TYR A 14 4.168 2.407 -1.596 1.00 0.00 O ATOM 201 CB TYR A 14 0.998 3.356 -1.204 1.00 0.00 C ATOM 202 CG TYR A 14 0.003 3.858 -2.221 1.00 0.00 C ATOM 203 CD1 TYR A 14 -0.732 2.947 -2.992 1.00 0.00 C ATOM 204 CD2 TYR A 14 -0.185 5.233 -2.395 1.00 0.00 C ATOM 205 CE1 TYR A 14 -1.654 3.414 -3.935 1.00 0.00 C ATOM 206 CE2 TYR A 14 -1.108 5.700 -3.338 1.00 0.00 C ATOM 207 CZ TYR A 14 -1.842 4.791 -4.109 1.00 0.00 C ATOM 208 OH TYR A 14 -2.752 5.250 -5.039 1.00 0.00 O ATOM 0 H TYR A 14 0.091 1.041 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 14 1.968 2.372 -2.858 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.480 3.034 -0.301 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.675 4.160 -0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.587 1.885 -2.858 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.382 5.935 -1.802 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.221 2.712 -4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.254 6.762 -3.471 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.761 6.230 -5.032 1.00 0.00 H new ATOM 218 N ASP A 15 3.110 1.568 0.136 1.00 0.00 N ATOM 219 CA ASP A 15 4.382 1.415 0.895 1.00 0.00 C ATOM 220 C ASP A 15 5.358 0.570 0.076 1.00 0.00 C ATOM 221 O ASP A 15 6.518 0.905 -0.062 1.00 0.00 O ATOM 222 CB ASP A 15 4.098 0.722 2.228 1.00 0.00 C ATOM 223 CG ASP A 15 3.612 1.757 3.246 1.00 0.00 C ATOM 224 OD1 ASP A 15 3.651 2.934 2.929 1.00 0.00 O ATOM 225 OD2 ASP A 15 3.211 1.354 4.325 1.00 0.00 O ATOM 0 H ASP A 15 2.270 1.263 0.629 1.00 0.00 H new ATOM 0 HA ASP A 15 4.818 2.396 1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.344 -0.054 2.094 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.999 0.231 2.594 1.00 0.00 H new ATOM 230 N GLU A 16 4.895 -0.517 -0.478 1.00 0.00 N ATOM 231 CA GLU A 16 5.794 -1.376 -1.297 1.00 0.00 C ATOM 232 C GLU A 16 6.501 -0.502 -2.331 1.00 0.00 C ATOM 233 O GLU A 16 7.686 -0.630 -2.565 1.00 0.00 O ATOM 234 CB GLU A 16 4.965 -2.442 -2.015 1.00 0.00 C ATOM 235 CG GLU A 16 5.654 -3.801 -1.886 1.00 0.00 C ATOM 236 CD GLU A 16 4.673 -4.814 -1.292 1.00 0.00 C ATOM 237 OE1 GLU A 16 3.886 -5.360 -2.047 1.00 0.00 O ATOM 238 OE2 GLU A 16 4.727 -5.026 -0.092 1.00 0.00 O ATOM 0 H GLU A 16 3.933 -0.847 -0.398 1.00 0.00 H new ATOM 0 HA GLU A 16 6.529 -1.862 -0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.964 -2.488 -1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.849 -2.180 -3.067 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.998 -4.141 -2.863 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.535 -3.715 -1.250 1.00 0.00 H new ATOM 245 N TYR A 17 5.781 0.399 -2.941 1.00 0.00 N ATOM 246 CA TYR A 17 6.408 1.295 -3.947 1.00 0.00 C ATOM 247 C TYR A 17 7.437 2.167 -3.229 1.00 0.00 C ATOM 248 O TYR A 17 8.619 2.106 -3.499 1.00 0.00 O ATOM 249 CB TYR A 17 5.309 2.156 -4.607 1.00 0.00 C ATOM 250 CG TYR A 17 5.730 3.609 -4.693 1.00 0.00 C ATOM 251 CD1 TYR A 17 6.928 3.953 -5.329 1.00 0.00 C ATOM 252 CD2 TYR A 17 4.925 4.607 -4.130 1.00 0.00 C ATOM 253 CE1 TYR A 17 7.321 5.293 -5.405 1.00 0.00 C ATOM 254 CE2 TYR A 17 5.318 5.948 -4.205 1.00 0.00 C ATOM 255 CZ TYR A 17 6.516 6.292 -4.844 1.00 0.00 C ATOM 256 OH TYR A 17 6.904 7.614 -4.917 1.00 0.00 O ATOM 0 H TYR A 17 4.785 0.552 -2.784 1.00 0.00 H new ATOM 0 HA TYR A 17 6.908 0.724 -4.729 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.097 1.776 -5.606 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.386 2.075 -4.033 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.550 3.183 -5.762 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.001 4.342 -3.638 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.246 5.557 -5.897 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.698 6.718 -3.770 1.00 0.00 H new ATOM 0 HH TYR A 17 6.232 8.177 -4.479 1.00 0.00 H new ATOM 266 N ARG A 18 6.991 2.971 -2.305 1.00 0.00 N ATOM 267 CA ARG A 18 7.940 3.836 -1.557 1.00 0.00 C ATOM 268 C ARG A 18 9.028 2.952 -0.954 1.00 0.00 C ATOM 269 O ARG A 18 10.099 3.406 -0.614 1.00 0.00 O ATOM 270 CB ARG A 18 7.195 4.569 -0.442 1.00 0.00 C ATOM 271 CG ARG A 18 7.895 5.895 -0.148 1.00 0.00 C ATOM 272 CD ARG A 18 6.859 7.019 -0.112 1.00 0.00 C ATOM 273 NE ARG A 18 7.302 8.132 -0.997 1.00 0.00 N ATOM 274 CZ ARG A 18 7.498 9.321 -0.499 1.00 0.00 C ATOM 275 NH1 ARG A 18 7.955 9.452 0.715 1.00 0.00 N ATOM 276 NH2 ARG A 18 7.235 10.380 -1.215 1.00 0.00 N ATOM 0 H ARG A 18 6.011 3.065 -2.037 1.00 0.00 H new ATOM 0 HA ARG A 18 8.386 4.571 -2.227 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.161 4.749 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.167 3.953 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.420 5.838 0.806 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.644 6.101 -0.912 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.889 6.644 -0.439 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.734 7.380 0.909 1.00 0.00 H new ATOM 0 HE ARG A 18 7.452 7.964 -1.992 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.159 8.624 1.275 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.108 10.382 1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.876 10.278 -2.164 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.388 11.310 -0.825 1.00 0.00 H new ATOM 290 N TYR A 19 8.751 1.683 -0.827 1.00 0.00 N ATOM 291 CA TYR A 19 9.740 0.742 -0.262 1.00 0.00 C ATOM 292 C TYR A 19 10.625 0.211 -1.392 1.00 0.00 C ATOM 293 O TYR A 19 11.726 -0.252 -1.172 1.00 0.00 O ATOM 294 CB TYR A 19 8.978 -0.423 0.363 1.00 0.00 C ATOM 295 CG TYR A 19 8.474 -0.071 1.749 1.00 0.00 C ATOM 296 CD1 TYR A 19 9.021 1.003 2.473 1.00 0.00 C ATOM 297 CD2 TYR A 19 7.447 -0.836 2.315 1.00 0.00 C ATOM 298 CE1 TYR A 19 8.537 1.301 3.753 1.00 0.00 C ATOM 299 CE2 TYR A 19 6.966 -0.536 3.592 1.00 0.00 C ATOM 300 CZ TYR A 19 7.510 0.533 4.311 1.00 0.00 C ATOM 301 OH TYR A 19 7.034 0.828 5.572 1.00 0.00 O ATOM 0 H TYR A 19 7.864 1.258 -1.098 1.00 0.00 H new ATOM 0 HA TYR A 19 10.360 1.239 0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.136 -0.694 -0.275 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.628 -1.296 0.421 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.813 1.597 2.043 1.00 0.00 H new ATOM 0 HD2 TYR A 19 7.025 -1.662 1.762 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.958 2.125 4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.174 -1.130 4.024 1.00 0.00 H new ATOM 0 HH TYR A 19 6.321 0.198 5.808 1.00 0.00 H new ATOM 311 N ARG A 20 10.141 0.266 -2.604 1.00 0.00 N ATOM 312 CA ARG A 20 10.937 -0.243 -3.757 1.00 0.00 C ATOM 313 C ARG A 20 12.169 0.640 -3.977 1.00 0.00 C ATOM 314 O ARG A 20 13.115 0.242 -4.627 1.00 0.00 O ATOM 315 CB ARG A 20 10.067 -0.225 -5.015 1.00 0.00 C ATOM 316 CG ARG A 20 10.866 -0.772 -6.199 1.00 0.00 C ATOM 317 CD ARG A 20 11.004 -2.290 -6.064 1.00 0.00 C ATOM 318 NE ARG A 20 9.660 -2.922 -6.180 1.00 0.00 N ATOM 319 CZ ARG A 20 9.530 -4.213 -6.041 1.00 0.00 C ATOM 320 NH1 ARG A 20 10.291 -5.023 -6.724 1.00 0.00 N ATOM 321 NH2 ARG A 20 8.639 -4.693 -5.217 1.00 0.00 N ATOM 0 H ARG A 20 9.225 0.643 -2.845 1.00 0.00 H new ATOM 0 HA ARG A 20 11.264 -1.261 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.171 -0.826 -4.859 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.735 0.792 -5.226 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.366 -0.523 -7.135 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.852 -0.308 -6.232 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.667 -2.676 -6.838 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.454 -2.541 -5.104 1.00 0.00 H new ATOM 0 HE ARG A 20 8.840 -2.345 -6.368 1.00 0.00 H new ATOM 0 HH11 ARG A 20 10.988 -4.647 -7.367 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.189 -6.032 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.045 -4.059 -4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.537 -5.702 -5.108 1.00 0.00 H new ATOM 335 N SER A 21 12.171 1.833 -3.449 1.00 0.00 N ATOM 336 CA SER A 21 13.351 2.726 -3.646 1.00 0.00 C ATOM 337 C SER A 21 14.162 2.805 -2.355 1.00 0.00 C ATOM 338 O SER A 21 14.963 3.699 -2.166 1.00 0.00 O ATOM 339 CB SER A 21 12.875 4.125 -4.035 1.00 0.00 C ATOM 340 OG SER A 21 13.932 4.816 -4.685 1.00 0.00 O ATOM 0 H SER A 21 11.412 2.228 -2.893 1.00 0.00 H new ATOM 0 HA SER A 21 13.978 2.321 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.010 4.057 -4.694 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.558 4.673 -3.148 1.00 0.00 H new ATOM 0 HG SER A 21 14.745 4.756 -4.141 1.00 0.00 H new ATOM 346 N VAL A 22 13.940 1.896 -1.455 1.00 0.00 N ATOM 347 CA VAL A 22 14.663 1.928 -0.166 1.00 0.00 C ATOM 348 C VAL A 22 14.844 0.500 0.365 1.00 0.00 C ATOM 349 O VAL A 22 15.905 0.130 0.829 1.00 0.00 O ATOM 350 CB VAL A 22 13.822 2.767 0.801 1.00 0.00 C ATOM 351 CG1 VAL A 22 12.347 2.669 0.407 1.00 0.00 C ATOM 352 CG2 VAL A 22 13.996 2.282 2.243 1.00 0.00 C ATOM 0 H VAL A 22 13.281 1.125 -1.561 1.00 0.00 H new ATOM 0 HA VAL A 22 15.655 2.364 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 22 14.158 3.802 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.747 3.265 1.094 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.216 3.043 -0.608 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.026 1.628 0.454 1.00 0.00 H new ATOM 0 HG21 VAL A 22 13.388 2.895 2.909 1.00 0.00 H new ATOM 0 HG22 VAL A 22 13.680 1.242 2.318 1.00 0.00 H new ATOM 0 HG23 VAL A 22 15.044 2.364 2.530 1.00 0.00 H new ATOM 362 N ILE A 23 13.815 -0.301 0.314 1.00 0.00 N ATOM 363 CA ILE A 23 13.932 -1.692 0.827 1.00 0.00 C ATOM 364 C ILE A 23 14.629 -2.574 -0.210 1.00 0.00 C ATOM 365 O ILE A 23 15.719 -3.063 0.011 1.00 0.00 O ATOM 366 CB ILE A 23 12.533 -2.238 1.113 1.00 0.00 C ATOM 367 CG1 ILE A 23 11.708 -1.168 1.834 1.00 0.00 C ATOM 368 CG2 ILE A 23 12.640 -3.480 1.999 1.00 0.00 C ATOM 369 CD1 ILE A 23 12.284 -0.931 3.230 1.00 0.00 C ATOM 0 H ILE A 23 12.900 -0.051 -0.061 1.00 0.00 H new ATOM 0 HA ILE A 23 14.522 -1.694 1.744 1.00 0.00 H new ATOM 0 HB ILE A 23 12.047 -2.503 0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.719 -0.240 1.263 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.668 -1.485 1.908 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.642 -3.869 2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 23 13.229 -4.242 1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 23 13.125 -3.216 2.939 1.00 0.00 H new ATOM 0 HD11 ILE A 23 11.696 -0.169 3.742 1.00 0.00 H new ATOM 0 HD12 ILE A 23 12.250 -1.859 3.800 1.00 0.00 H new ATOM 0 HD13 ILE A 23 13.317 -0.595 3.145 1.00 0.00 H new ATOM 381 N LYS A 24 14.011 -2.784 -1.340 1.00 0.00 N ATOM 382 CA LYS A 24 14.647 -3.637 -2.383 1.00 0.00 C ATOM 383 C LYS A 24 15.692 -2.821 -3.148 1.00 0.00 C ATOM 384 O LYS A 24 16.472 -3.356 -3.910 1.00 0.00 O ATOM 385 CB LYS A 24 13.578 -4.138 -3.358 1.00 0.00 C ATOM 386 CG LYS A 24 14.230 -5.050 -4.398 1.00 0.00 C ATOM 387 CD LYS A 24 13.993 -4.480 -5.798 1.00 0.00 C ATOM 388 CE LYS A 24 15.338 -4.149 -6.449 1.00 0.00 C ATOM 389 NZ LYS A 24 15.044 -4.043 -7.905 1.00 0.00 N ATOM 0 H LYS A 24 13.097 -2.404 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 24 15.131 -4.489 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.802 -4.680 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.094 -3.294 -3.850 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.299 -5.134 -4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.814 -6.055 -4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.449 -5.201 -6.408 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.376 -3.584 -5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.746 -3.216 -6.060 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.075 -4.927 -6.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.919 -3.817 -8.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.663 -4.947 -8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.345 -3.290 -8.064 1.00 0.00 H new ATOM 403 N ALA A 25 15.714 -1.532 -2.950 1.00 0.00 N ATOM 404 CA ALA A 25 16.710 -0.686 -3.667 1.00 0.00 C ATOM 405 C ALA A 25 17.446 0.203 -2.661 1.00 0.00 C ATOM 406 O ALA A 25 16.943 1.276 -2.370 1.00 0.00 O ATOM 407 CB ALA A 25 15.988 0.194 -4.690 1.00 0.00 C ATOM 408 OXT ALA A 25 18.499 -0.204 -2.201 1.00 0.00 O ATOM 0 H ALA A 25 15.086 -1.028 -2.324 1.00 0.00 H new ATOM 0 HA ALA A 25 17.428 -1.327 -4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 25 16.715 0.813 -5.215 1.00 0.00 H new ATOM 0 HB2 ALA A 25 15.464 -0.437 -5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 25 15.270 0.834 -4.177 1.00 0.00 H new TER 414 ALA A 25