USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 LEU N :NH3+ -172:sc= 0 (180deg=-0.0494) USER MOD Single : A 2 ASN : amide:sc= -0.0424 K(o=-0.042,f=-0.77) USER MOD Single : A 3 ASN : amide:sc= 0.388 K(o=0.39,f=-4.4!) USER MOD Single : A 6 ASN : amide:sc= 0.025 X(o=0.025,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -3:sc= -0.536 USER MOD Single : A 17 SER OG : rot 39:sc= 1.23 USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= 1.14 (180deg=1.05) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0489 (180deg=-0.4) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 7.894 3.162 -10.743 1.00 0.00 N ATOM 2 CA LEU A 1 7.943 3.351 -9.274 1.00 0.00 C ATOM 3 C LEU A 1 8.891 2.348 -8.633 1.00 0.00 C ATOM 4 O LEU A 1 9.869 2.736 -7.993 1.00 0.00 O ATOM 5 CB LEU A 1 6.549 3.193 -8.661 1.00 0.00 C ATOM 6 CG LEU A 1 5.516 4.238 -9.081 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.156 3.894 -8.499 1.00 0.00 C ATOM 8 CD2 LEU A 1 5.946 5.628 -8.635 1.00 0.00 C ATOM 0 H1 LEU A 1 7.351 3.937 -11.175 1.00 0.00 H new ATOM 0 H2 LEU A 1 8.861 3.162 -11.125 1.00 0.00 H new ATOM 0 H3 LEU A 1 7.435 2.255 -10.961 1.00 0.00 H new ATOM 0 HA LEU A 1 8.307 4.360 -9.082 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.167 2.206 -8.923 1.00 0.00 H new ATOM 0 HB3 LEU A 1 6.645 3.220 -7.576 1.00 0.00 H new ATOM 0 HG LEU A 1 5.444 4.234 -10.169 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.429 4.646 -8.805 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.842 2.916 -8.862 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.220 3.873 -7.411 1.00 0.00 H new ATOM 0 HD21 LEU A 1 5.197 6.357 -8.944 1.00 0.00 H new ATOM 0 HD22 LEU A 1 6.045 5.647 -7.550 1.00 0.00 H new ATOM 0 HD23 LEU A 1 6.904 5.876 -9.092 1.00 0.00 H new ATOM 22 N ASN A 2 8.597 1.061 -8.817 1.00 0.00 N ATOM 23 CA ASN A 2 9.365 -0.014 -8.192 1.00 0.00 C ATOM 24 C ASN A 2 9.353 0.161 -6.676 1.00 0.00 C ATOM 25 O ASN A 2 10.380 0.427 -6.046 1.00 0.00 O ATOM 26 CB ASN A 2 10.802 -0.052 -8.726 1.00 0.00 C ATOM 27 CG ASN A 2 11.589 -1.238 -8.202 1.00 0.00 C ATOM 28 OD1 ASN A 2 11.028 -2.301 -7.920 1.00 0.00 O ATOM 29 ND2 ASN A 2 12.894 -1.068 -8.071 1.00 0.00 N ATOM 0 H ASN A 2 7.825 0.736 -9.399 1.00 0.00 H new ATOM 0 HA ASN A 2 8.899 -0.967 -8.443 1.00 0.00 H new ATOM 0 HB2 ASN A 2 10.780 -0.088 -9.815 1.00 0.00 H new ATOM 0 HB3 ASN A 2 11.313 0.870 -8.448 1.00 0.00 H new ATOM 0 HD21 ASN A 2 13.476 -1.831 -7.726 1.00 0.00 H new ATOM 0 HD22 ASN A 2 13.319 -0.173 -8.315 1.00 0.00 H new ATOM 36 N ASN A 3 8.169 0.031 -6.106 1.00 0.00 N ATOM 37 CA ASN A 3 7.978 0.235 -4.681 1.00 0.00 C ATOM 38 C ASN A 3 7.284 -0.972 -4.059 1.00 0.00 C ATOM 39 O ASN A 3 6.068 -1.130 -4.177 1.00 0.00 O ATOM 40 CB ASN A 3 7.157 1.509 -4.436 1.00 0.00 C ATOM 41 CG ASN A 3 6.880 1.765 -2.963 1.00 0.00 C ATOM 42 OD1 ASN A 3 7.657 1.373 -2.091 1.00 0.00 O ATOM 43 ND2 ASN A 3 5.776 2.439 -2.678 1.00 0.00 N ATOM 0 H ASN A 3 7.319 -0.217 -6.612 1.00 0.00 H new ATOM 0 HA ASN A 3 8.954 0.351 -4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.690 2.363 -4.853 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.210 1.432 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 3 5.544 2.651 -1.708 1.00 0.00 H new ATOM 0 HD22 ASN A 3 5.158 2.746 -3.429 1.00 0.00 H new ATOM 50 N PRO A 4 8.056 -1.855 -3.401 1.00 0.00 N ATOM 51 CA PRO A 4 7.510 -2.992 -2.657 1.00 0.00 C ATOM 52 C PRO A 4 6.941 -2.548 -1.315 1.00 0.00 C ATOM 53 O PRO A 4 6.448 -3.358 -0.530 1.00 0.00 O ATOM 54 CB PRO A 4 8.721 -3.919 -2.448 1.00 0.00 C ATOM 55 CG PRO A 4 9.859 -3.287 -3.188 1.00 0.00 C ATOM 56 CD PRO A 4 9.519 -1.833 -3.339 1.00 0.00 C ATOM 0 HA PRO A 4 6.690 -3.477 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.955 -4.022 -1.388 1.00 0.00 H new ATOM 0 HB3 PRO A 4 8.516 -4.920 -2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.793 -3.411 -2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 4 9.995 -3.756 -4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.881 -1.242 -2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.957 -1.405 -4.241 1.00 0.00 H new ATOM 64 N CYS A 5 7.029 -1.238 -1.090 1.00 0.00 N ATOM 65 CA CYS A 5 6.569 -0.578 0.119 1.00 0.00 C ATOM 66 C CYS A 5 7.468 -0.915 1.293 1.00 0.00 C ATOM 67 O CYS A 5 7.617 -2.070 1.688 1.00 0.00 O ATOM 68 CB CYS A 5 5.118 -0.915 0.413 1.00 0.00 C ATOM 69 SG CYS A 5 4.257 0.302 1.460 1.00 0.00 S ATOM 0 H CYS A 5 7.435 -0.592 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 5 6.624 0.498 -0.043 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.581 -1.008 -0.531 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.076 -1.889 0.900 1.00 0.00 H new ATOM 74 N ASN A 6 8.070 0.117 1.831 1.00 0.00 N ATOM 75 CA ASN A 6 9.067 -0.027 2.884 1.00 0.00 C ATOM 76 C ASN A 6 9.112 1.225 3.751 1.00 0.00 C ATOM 77 O ASN A 6 10.183 1.731 4.099 1.00 0.00 O ATOM 78 CB ASN A 6 10.448 -0.320 2.275 1.00 0.00 C ATOM 79 CG ASN A 6 10.849 0.675 1.198 1.00 0.00 C ATOM 80 OD1 ASN A 6 10.530 0.498 0.021 1.00 0.00 O ATOM 81 ND2 ASN A 6 11.570 1.714 1.584 1.00 0.00 N ATOM 0 H ASN A 6 7.889 1.083 1.558 1.00 0.00 H new ATOM 0 HA ASN A 6 8.786 -0.868 3.518 1.00 0.00 H new ATOM 0 HB2 ASN A 6 11.197 -0.310 3.067 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.446 -1.324 1.851 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.881 2.402 0.898 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.815 1.828 2.568 1.00 0.00 H new ATOM 88 N GLY A 7 7.937 1.717 4.097 1.00 0.00 N ATOM 89 CA GLY A 7 7.836 2.907 4.915 1.00 0.00 C ATOM 90 C GLY A 7 6.482 3.018 5.576 1.00 0.00 C ATOM 91 O GLY A 7 6.380 3.313 6.767 1.00 0.00 O ATOM 0 H GLY A 7 7.042 1.311 3.824 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.613 2.891 5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.013 3.788 4.299 1.00 0.00 H new ATOM 95 N VAL A 8 5.439 2.776 4.800 1.00 0.00 N ATOM 96 CA VAL A 8 4.079 2.825 5.311 1.00 0.00 C ATOM 97 C VAL A 8 3.655 1.457 5.828 1.00 0.00 C ATOM 98 O VAL A 8 3.384 0.546 5.046 1.00 0.00 O ATOM 99 CB VAL A 8 3.084 3.287 4.224 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.672 3.382 4.784 1.00 0.00 C ATOM 101 CG2 VAL A 8 3.517 4.618 3.635 1.00 0.00 C ATOM 0 H VAL A 8 5.508 2.543 3.809 1.00 0.00 H new ATOM 0 HA VAL A 8 4.064 3.547 6.127 1.00 0.00 H new ATOM 0 HB VAL A 8 3.082 2.542 3.428 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.990 3.709 3.999 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.360 2.404 5.151 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.653 4.100 5.603 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.804 4.927 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.553 5.370 4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.505 4.514 3.187 1.00 0.00 H new ATOM 111 N THR A 9 3.630 1.308 7.141 1.00 0.00 N ATOM 112 CA THR A 9 3.159 0.081 7.756 1.00 0.00 C ATOM 113 C THR A 9 1.635 0.080 7.775 1.00 0.00 C ATOM 114 O THR A 9 1.008 0.564 8.719 1.00 0.00 O ATOM 115 CB THR A 9 3.704 -0.069 9.187 1.00 0.00 C ATOM 116 OG1 THR A 9 5.100 0.263 9.210 1.00 0.00 O ATOM 117 CG2 THR A 9 3.511 -1.492 9.692 1.00 0.00 C ATOM 0 H THR A 9 3.931 2.024 7.802 1.00 0.00 H new ATOM 0 HA THR A 9 3.522 -0.763 7.170 1.00 0.00 H new ATOM 0 HB THR A 9 3.154 0.609 9.839 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.444 0.168 10.123 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.904 -1.575 10.705 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.449 -1.737 9.693 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.042 -2.185 9.039 1.00 0.00 H new ATOM 125 N CYS A 10 1.049 -0.451 6.719 1.00 0.00 N ATOM 126 CA CYS A 10 -0.389 -0.390 6.522 1.00 0.00 C ATOM 127 C CYS A 10 -1.056 -1.639 7.112 1.00 0.00 C ATOM 128 O CYS A 10 -0.392 -2.664 7.284 1.00 0.00 O ATOM 129 CB CYS A 10 -0.680 -0.253 5.018 1.00 0.00 C ATOM 130 SG CYS A 10 -2.295 0.492 4.625 1.00 0.00 S ATOM 0 H CYS A 10 1.553 -0.935 5.976 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.802 0.476 7.039 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.105 0.351 4.563 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.629 -1.241 4.560 1.00 0.00 H new ATOM 135 N PRO A 11 -2.360 -1.559 7.476 1.00 0.00 N ATOM 136 CA PRO A 11 -3.127 -2.683 8.038 1.00 0.00 C ATOM 137 C PRO A 11 -2.911 -3.985 7.279 1.00 0.00 C ATOM 138 O PRO A 11 -2.213 -4.883 7.752 1.00 0.00 O ATOM 139 CB PRO A 11 -4.590 -2.222 7.898 1.00 0.00 C ATOM 140 CG PRO A 11 -4.532 -0.992 7.052 1.00 0.00 C ATOM 141 CD PRO A 11 -3.210 -0.374 7.378 1.00 0.00 C ATOM 0 HA PRO A 11 -2.824 -2.902 9.062 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.203 -2.993 7.431 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.031 -2.010 8.872 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.605 -1.236 5.992 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.354 -0.314 7.281 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.873 0.311 6.600 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.238 0.191 8.310 1.00 0.00 H new ATOM 149 N SER A 12 -3.506 -4.081 6.104 1.00 0.00 N ATOM 150 CA SER A 12 -3.308 -5.231 5.252 1.00 0.00 C ATOM 151 C SER A 12 -2.039 -5.036 4.435 1.00 0.00 C ATOM 152 O SER A 12 -1.657 -3.905 4.126 1.00 0.00 O ATOM 153 CB SER A 12 -4.519 -5.432 4.338 1.00 0.00 C ATOM 154 OG SER A 12 -4.353 -6.560 3.497 1.00 0.00 O ATOM 0 H SER A 12 -4.131 -3.372 5.720 1.00 0.00 H new ATOM 0 HA SER A 12 -3.201 -6.125 5.866 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.417 -5.557 4.944 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.668 -4.541 3.728 1.00 0.00 H new ATOM 0 HG SER A 12 -5.144 -6.662 2.927 1.00 0.00 H new ATOM 160 N GLY A 13 -1.398 -6.134 4.086 1.00 0.00 N ATOM 161 CA GLY A 13 -0.141 -6.070 3.383 1.00 0.00 C ATOM 162 C GLY A 13 -0.334 -5.986 1.893 1.00 0.00 C ATOM 163 O GLY A 13 0.226 -6.782 1.140 1.00 0.00 O ATOM 0 H GLY A 13 -1.730 -7.079 4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.422 -5.202 3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.454 -6.951 3.623 1.00 0.00 H new ATOM 167 N TYR A 14 -1.149 -5.036 1.465 1.00 0.00 N ATOM 168 CA TYR A 14 -1.347 -4.807 0.046 1.00 0.00 C ATOM 169 C TYR A 14 -0.219 -3.962 -0.528 1.00 0.00 C ATOM 170 O TYR A 14 0.874 -4.467 -0.783 1.00 0.00 O ATOM 171 CB TYR A 14 -2.716 -4.185 -0.255 1.00 0.00 C ATOM 172 CG TYR A 14 -3.342 -3.363 0.861 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.678 -2.293 1.448 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.629 -3.644 1.302 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.277 -1.540 2.437 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.230 -2.886 2.288 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.550 -1.841 2.849 1.00 0.00 C ATOM 178 OH TYR A 14 -5.153 -1.084 3.825 1.00 0.00 O ATOM 0 H TYR A 14 -1.680 -4.416 2.076 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.329 -5.780 -0.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.617 -3.549 -1.134 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.406 -4.987 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.677 -2.047 1.125 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.170 -4.471 0.866 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.744 -0.715 2.886 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.233 -3.118 2.614 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.521 -0.411 4.154 1.00 0.00 H new ATOM 188 N ARG A 15 -0.471 -2.683 -0.711 1.00 0.00 N ATOM 189 CA ARG A 15 0.543 -1.774 -1.202 1.00 0.00 C ATOM 190 C ARG A 15 0.217 -0.366 -0.739 1.00 0.00 C ATOM 191 O ARG A 15 -0.921 -0.076 -0.362 1.00 0.00 O ATOM 192 CB ARG A 15 0.642 -1.840 -2.735 1.00 0.00 C ATOM 193 CG ARG A 15 -0.588 -1.333 -3.465 1.00 0.00 C ATOM 194 CD ARG A 15 -0.471 -1.532 -4.967 1.00 0.00 C ATOM 195 NE ARG A 15 -0.448 -2.949 -5.329 1.00 0.00 N ATOM 196 CZ ARG A 15 -0.532 -3.402 -6.578 1.00 0.00 C ATOM 197 NH1 ARG A 15 -0.612 -2.553 -7.595 1.00 0.00 N ATOM 198 NH2 ARG A 15 -0.533 -4.707 -6.812 1.00 0.00 N ATOM 0 H ARG A 15 -1.375 -2.248 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 15 1.513 -2.067 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.506 -1.258 -3.057 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.825 -2.873 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.471 -1.855 -3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.730 -0.274 -3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.309 -1.044 -5.464 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.438 -1.050 -5.327 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.362 -3.633 -4.577 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.609 -1.548 -7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.676 -2.906 -8.550 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.469 -5.365 -6.035 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.597 -5.053 -7.769 1.00 0.00 H new ATOM 212 N CYS A 16 1.205 0.501 -0.754 1.00 0.00 N ATOM 213 CA CYS A 16 1.011 1.865 -0.334 1.00 0.00 C ATOM 214 C CYS A 16 0.953 2.750 -1.558 1.00 0.00 C ATOM 215 O CYS A 16 1.966 3.019 -2.207 1.00 0.00 O ATOM 216 CB CYS A 16 2.113 2.294 0.642 1.00 0.00 C ATOM 217 SG CYS A 16 3.797 1.793 0.156 1.00 0.00 S ATOM 0 H CYS A 16 2.155 0.281 -1.055 1.00 0.00 H new ATOM 0 HA CYS A 16 0.068 1.960 0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.087 3.379 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.893 1.875 1.624 1.00 0.00 H new ATOM 222 N SER A 17 -0.253 3.166 -1.891 1.00 0.00 N ATOM 223 CA SER A 17 -0.501 3.918 -3.101 1.00 0.00 C ATOM 224 C SER A 17 -0.112 5.378 -2.924 1.00 0.00 C ATOM 225 O SER A 17 -0.941 6.262 -3.090 1.00 0.00 O ATOM 226 CB SER A 17 -1.976 3.790 -3.466 1.00 0.00 C ATOM 227 OG SER A 17 -2.799 3.971 -2.323 1.00 0.00 O ATOM 0 H SER A 17 -1.087 2.991 -1.330 1.00 0.00 H new ATOM 0 HA SER A 17 0.110 3.515 -3.909 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.232 4.530 -4.224 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.163 2.809 -3.902 1.00 0.00 H new ATOM 0 HG SER A 17 -2.425 4.681 -1.760 1.00 0.00 H new ATOM 233 N ILE A 18 1.162 5.621 -2.622 1.00 0.00 N ATOM 234 CA ILE A 18 1.669 6.970 -2.348 1.00 0.00 C ATOM 235 C ILE A 18 1.353 7.923 -3.503 1.00 0.00 C ATOM 236 O ILE A 18 1.363 9.146 -3.345 1.00 0.00 O ATOM 237 CB ILE A 18 3.198 6.948 -2.100 1.00 0.00 C ATOM 238 CG1 ILE A 18 3.562 5.885 -1.058 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.699 8.314 -1.648 1.00 0.00 C ATOM 240 CD1 ILE A 18 2.907 6.096 0.291 1.00 0.00 C ATOM 0 H ILE A 18 1.873 4.892 -2.560 1.00 0.00 H new ATOM 0 HA ILE A 18 1.168 7.328 -1.448 1.00 0.00 H new ATOM 0 HB ILE A 18 3.684 6.697 -3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.277 4.904 -1.439 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.644 5.874 -0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.775 8.270 -1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.481 9.054 -2.418 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.199 8.596 -0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.214 5.303 0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.211 7.061 0.696 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.823 6.076 0.176 1.00 0.00 H new ATOM 252 N VAL A 19 1.047 7.347 -4.652 1.00 0.00 N ATOM 253 CA VAL A 19 0.685 8.111 -5.828 1.00 0.00 C ATOM 254 C VAL A 19 -0.768 8.590 -5.740 1.00 0.00 C ATOM 255 O VAL A 19 -1.104 9.705 -6.132 1.00 0.00 O ATOM 256 CB VAL A 19 0.887 7.254 -7.095 1.00 0.00 C ATOM 257 CG1 VAL A 19 2.312 6.743 -7.136 1.00 0.00 C ATOM 258 CG2 VAL A 19 -0.084 6.082 -7.153 1.00 0.00 C ATOM 0 H VAL A 19 1.043 6.337 -4.794 1.00 0.00 H new ATOM 0 HA VAL A 19 1.331 8.988 -5.883 1.00 0.00 H new ATOM 0 HB VAL A 19 0.689 7.886 -7.961 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.456 6.137 -8.031 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.001 7.587 -7.155 1.00 0.00 H new ATOM 0 HG13 VAL A 19 2.506 6.136 -6.252 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.094 5.506 -8.061 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.065 5.443 -6.283 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.107 6.457 -7.156 1.00 0.00 H new ATOM 268 N ASP A 20 -1.613 7.715 -5.227 1.00 0.00 N ATOM 269 CA ASP A 20 -3.037 7.977 -5.060 1.00 0.00 C ATOM 270 C ASP A 20 -3.348 8.523 -3.662 1.00 0.00 C ATOM 271 O ASP A 20 -3.665 9.704 -3.502 1.00 0.00 O ATOM 272 CB ASP A 20 -3.819 6.690 -5.329 1.00 0.00 C ATOM 273 CG ASP A 20 -5.304 6.823 -5.057 1.00 0.00 C ATOM 274 OD1 ASP A 20 -5.899 7.816 -5.518 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.877 5.948 -4.374 1.00 0.00 O ATOM 0 H ASP A 20 -1.329 6.788 -4.909 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.339 8.742 -5.775 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.672 6.394 -6.368 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.413 5.890 -4.709 1.00 0.00 H new ATOM 280 N LYS A 21 -3.242 7.653 -2.661 1.00 0.00 N ATOM 281 CA LYS A 21 -3.506 8.007 -1.268 1.00 0.00 C ATOM 282 C LYS A 21 -2.770 7.033 -0.345 1.00 0.00 C ATOM 283 O LYS A 21 -2.141 6.098 -0.828 1.00 0.00 O ATOM 284 CB LYS A 21 -5.011 7.997 -0.976 1.00 0.00 C ATOM 285 CG LYS A 21 -5.701 6.694 -1.339 1.00 0.00 C ATOM 286 CD LYS A 21 -7.188 6.756 -1.039 1.00 0.00 C ATOM 287 CE LYS A 21 -7.906 5.498 -1.493 1.00 0.00 C ATOM 288 NZ LYS A 21 -7.961 5.386 -2.974 1.00 0.00 N ATOM 0 H LYS A 21 -2.970 6.679 -2.793 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.141 9.018 -1.086 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.166 8.196 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.483 8.812 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.550 6.482 -2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.249 5.873 -0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.338 6.894 0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.624 7.623 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.399 4.624 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.920 5.496 -1.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.532 4.558 -3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.392 6.245 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.998 5.276 -3.350 1.00 0.00 H new ATOM 302 N GLN A 22 -2.872 7.237 0.969 1.00 0.00 N ATOM 303 CA GLN A 22 -2.076 6.479 1.945 1.00 0.00 C ATOM 304 C GLN A 22 -2.066 4.970 1.655 1.00 0.00 C ATOM 305 O GLN A 22 -1.002 4.353 1.603 1.00 0.00 O ATOM 306 CB GLN A 22 -2.569 6.755 3.373 1.00 0.00 C ATOM 307 CG GLN A 22 -3.995 6.304 3.647 1.00 0.00 C ATOM 308 CD GLN A 22 -4.474 6.690 5.031 1.00 0.00 C ATOM 309 OE1 GLN A 22 -5.073 7.749 5.220 1.00 0.00 O ATOM 310 NE2 GLN A 22 -4.198 5.844 6.012 1.00 0.00 N ATOM 0 H GLN A 22 -3.500 7.923 1.387 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.046 6.824 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.902 6.256 4.077 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.496 7.825 3.568 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.660 6.741 2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.058 5.222 3.534 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.699 4.977 5.812 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.484 6.060 6.967 1.00 0.00 H new ATOM 319 N CYS A 23 -3.240 4.389 1.437 1.00 0.00 N ATOM 320 CA CYS A 23 -3.349 2.980 1.104 1.00 0.00 C ATOM 321 C CYS A 23 -4.565 2.741 0.222 1.00 0.00 C ATOM 322 O CYS A 23 -5.534 3.499 0.251 1.00 0.00 O ATOM 323 CB CYS A 23 -3.440 2.115 2.363 1.00 0.00 C ATOM 324 SG CYS A 23 -1.880 1.959 3.292 1.00 0.00 S ATOM 0 H CYS A 23 -4.133 4.879 1.486 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.448 2.695 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.200 2.535 3.022 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.780 1.119 2.080 1.00 0.00 H new ATOM 329 N ILE A 24 -4.496 1.676 -0.557 1.00 0.00 N ATOM 330 CA ILE A 24 -5.504 1.382 -1.566 1.00 0.00 C ATOM 331 C ILE A 24 -6.642 0.524 -1.031 1.00 0.00 C ATOM 332 O ILE A 24 -7.754 0.569 -1.552 1.00 0.00 O ATOM 333 CB ILE A 24 -4.892 0.662 -2.787 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.533 0.040 -2.450 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.778 1.601 -3.974 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.639 -1.197 -1.601 1.00 0.00 C ATOM 0 H ILE A 24 -3.742 0.991 -0.510 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.903 2.352 -1.863 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.567 -0.149 -3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.014 -0.207 -3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.922 0.778 -1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.344 1.067 -4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.768 1.966 -4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.140 2.444 -3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.641 -1.587 -1.399 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.130 -0.951 -0.659 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.223 -1.951 -2.128 1.00 0.00 H new ATOM 348 N LYS A 25 -6.353 -0.246 0.014 1.00 0.00 N ATOM 349 CA LYS A 25 -7.274 -1.258 0.518 1.00 0.00 C ATOM 350 C LYS A 25 -7.704 -2.208 -0.599 1.00 0.00 C ATOM 351 O LYS A 25 -8.853 -2.646 -0.655 1.00 0.00 O ATOM 352 CB LYS A 25 -8.499 -0.625 1.180 1.00 0.00 C ATOM 353 CG LYS A 25 -8.228 -0.018 2.553 1.00 0.00 C ATOM 354 CD LYS A 25 -7.439 1.280 2.469 1.00 0.00 C ATOM 355 CE LYS A 25 -8.270 2.406 1.869 1.00 0.00 C ATOM 356 NZ LYS A 25 -9.466 2.711 2.698 1.00 0.00 N ATOM 0 H LYS A 25 -5.477 -0.186 0.533 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.742 -1.831 1.277 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.891 0.152 0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.277 -1.383 1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.176 0.168 3.058 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.678 -0.735 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.103 1.567 3.465 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.546 1.125 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.655 3.301 1.775 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.586 2.129 0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.823 3.658 2.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.206 2.005 2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.207 2.684 3.705 1.00 0.00 H new ATOM 370 N LYS A 26 -6.764 -2.531 -1.479 1.00 0.00 N ATOM 371 CA LYS A 26 -7.040 -3.393 -2.620 1.00 0.00 C ATOM 372 C LYS A 26 -6.213 -4.661 -2.514 1.00 0.00 C ATOM 373 O LYS A 26 -5.360 -4.770 -1.638 1.00 0.00 O ATOM 374 CB LYS A 26 -6.722 -2.670 -3.932 1.00 0.00 C ATOM 375 CG LYS A 26 -7.551 -1.417 -4.163 1.00 0.00 C ATOM 376 CD LYS A 26 -9.032 -1.735 -4.294 1.00 0.00 C ATOM 377 CE LYS A 26 -9.844 -0.476 -4.545 1.00 0.00 C ATOM 378 NZ LYS A 26 -11.298 -0.762 -4.633 1.00 0.00 N ATOM 0 H LYS A 26 -5.799 -2.206 -1.423 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.099 -3.650 -2.616 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.666 -2.401 -3.940 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.882 -3.358 -4.762 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.400 -0.724 -3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.206 -0.915 -5.067 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.185 -2.439 -5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.384 -2.223 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.663 0.239 -3.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.510 -0.007 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.816 0.123 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.475 -1.424 -5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.623 -1.186 -3.741 1.00 0.00 H new ATOM 392 N GLU A 27 -6.472 -5.617 -3.388 1.00 0.00 N ATOM 393 CA GLU A 27 -5.724 -6.863 -3.383 1.00 0.00 C ATOM 394 C GLU A 27 -4.398 -6.677 -4.106 1.00 0.00 C ATOM 395 O GLU A 27 -4.420 -6.390 -5.324 1.00 0.00 O ATOM 396 CB GLU A 27 -6.533 -7.984 -4.039 1.00 0.00 C ATOM 397 CG GLU A 27 -7.909 -8.190 -3.424 1.00 0.00 C ATOM 398 CD GLU A 27 -7.865 -8.359 -1.917 1.00 0.00 C ATOM 399 OE1 GLU A 27 -7.389 -9.414 -1.447 1.00 0.00 O ATOM 400 OE2 GLU A 27 -8.308 -7.442 -1.191 1.00 0.00 O ATOM 401 OXT GLU A 27 -3.338 -6.804 -3.461 1.00 0.00 O ATOM 0 H GLU A 27 -7.192 -5.556 -4.108 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.528 -7.145 -2.348 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.649 -7.762 -5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.970 -8.915 -3.968 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.542 -7.338 -3.670 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.372 -9.070 -3.870 1.00 0.00 H new TER 408 GLU A 27