USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 222 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0.118 X(o=0.12,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 73:sc= 0.44 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.488 X(o=-0.49,f=-0.058) USER MOD Single : A 17 MET CE :methyl -164:sc= -0.489 (180deg=-0.86) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -0.0683 (180deg=-0.358) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.313 K(o=-0.31,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -15.953 4.507 1.122 1.00 0.00 N ATOM 43 CA ALA A 4 -14.720 5.153 1.555 1.00 0.00 C ATOM 44 C ALA A 4 -13.838 4.186 2.337 1.00 0.00 C ATOM 45 O ALA A 4 -12.615 4.192 2.196 1.00 0.00 O ATOM 46 CB ALA A 4 -15.034 6.381 2.396 1.00 0.00 C ATOM 0 HA ALA A 4 -14.172 5.465 0.666 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.104 6.853 2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.617 7.087 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.607 6.084 3.274 1.00 0.00 H new ATOM 52 N VAL A 5 -14.467 3.355 3.163 1.00 0.00 N ATOM 53 CA VAL A 5 -13.739 2.381 3.968 1.00 0.00 C ATOM 54 C VAL A 5 -13.092 1.317 3.090 1.00 0.00 C ATOM 55 O VAL A 5 -11.959 0.900 3.333 1.00 0.00 O ATOM 56 CB VAL A 5 -14.664 1.695 4.991 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.791 0.960 4.282 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.869 0.746 5.874 1.00 0.00 C ATOM 0 H VAL A 5 -15.479 3.337 3.292 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.962 2.928 4.502 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.107 2.461 5.627 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.434 0.481 5.020 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.376 1.669 3.696 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.372 0.202 3.621 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.538 0.270 6.591 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.397 -0.017 5.255 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.101 1.304 6.410 1.00 0.00 H new ATOM 68 N PHE A 6 -13.818 0.880 2.067 1.00 0.00 N ATOM 69 CA PHE A 6 -13.315 -0.138 1.151 1.00 0.00 C ATOM 70 C PHE A 6 -12.042 0.337 0.457 1.00 0.00 C ATOM 71 O PHE A 6 -11.010 -0.334 0.500 1.00 0.00 O ATOM 72 CB PHE A 6 -14.379 -0.486 0.108 1.00 0.00 C ATOM 73 CG PHE A 6 -15.356 -1.529 0.573 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.216 -1.271 1.628 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.413 -2.768 -0.045 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.116 -2.228 2.057 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.311 -3.729 0.380 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.162 -3.459 1.433 1.00 0.00 C ATOM 0 H PHE A 6 -14.757 1.215 1.851 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.080 -1.030 1.732 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.925 0.419 -0.158 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.886 -0.839 -0.798 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.183 -0.311 2.121 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.748 -2.985 -0.868 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.783 -2.013 2.879 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.347 -4.690 -0.111 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.863 -4.209 1.768 1.00 0.00 H new ATOM 88 N THR A 7 -12.123 1.498 -0.185 1.00 0.00 N ATOM 89 CA THR A 7 -10.979 2.063 -0.890 1.00 0.00 C ATOM 90 C THR A 7 -9.883 2.478 0.084 1.00 0.00 C ATOM 91 O THR A 7 -8.695 2.310 -0.195 1.00 0.00 O ATOM 92 CB THR A 7 -11.388 3.284 -1.736 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.278 3.727 -2.524 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.872 4.420 -0.848 1.00 0.00 C ATOM 0 H THR A 7 -12.969 2.066 -0.231 1.00 0.00 H new ATOM 0 HA THR A 7 -10.598 1.284 -1.550 1.00 0.00 H new ATOM 0 HB THR A 7 -12.204 2.986 -2.394 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.546 4.502 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.155 5.271 -1.468 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.735 4.088 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.073 4.716 -0.168 1.00 0.00 H new ATOM 102 N ASP A 8 -10.288 3.020 1.227 1.00 0.00 N ATOM 103 CA ASP A 8 -9.338 3.457 2.244 1.00 0.00 C ATOM 104 C ASP A 8 -8.412 2.316 2.650 1.00 0.00 C ATOM 105 O ASP A 8 -7.222 2.523 2.884 1.00 0.00 O ATOM 106 CB ASP A 8 -10.082 3.988 3.471 1.00 0.00 C ATOM 107 CG ASP A 8 -10.357 5.476 3.383 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.460 6.220 2.934 1.00 0.00 O ATOM 109 OD2 ASP A 8 -11.470 5.898 3.763 1.00 0.00 O ATOM 0 H ASP A 8 -11.267 3.167 1.473 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.732 4.258 1.820 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.025 3.453 3.580 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.494 3.783 4.366 1.00 0.00 H new ATOM 114 N ASN A 9 -8.966 1.111 2.732 1.00 0.00 N ATOM 115 CA ASN A 9 -8.190 -0.064 3.111 1.00 0.00 C ATOM 116 C ASN A 9 -7.167 -0.411 2.034 1.00 0.00 C ATOM 117 O ASN A 9 -6.014 -0.723 2.335 1.00 0.00 O ATOM 118 CB ASN A 9 -9.116 -1.257 3.354 1.00 0.00 C ATOM 119 CG ASN A 9 -9.587 -1.340 4.793 1.00 0.00 C ATOM 120 OD1 ASN A 9 -9.394 -2.355 5.463 1.00 0.00 O ATOM 121 ND2 ASN A 9 -10.209 -0.271 5.275 1.00 0.00 N ATOM 0 H ASN A 9 -9.950 0.922 2.541 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.657 0.166 4.033 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.981 -1.182 2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.595 -2.178 3.092 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -10.549 -0.269 6.237 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.347 0.549 4.684 1.00 0.00 H new ATOM 128 N TYR A 10 -7.596 -0.353 0.778 1.00 0.00 N ATOM 129 CA TYR A 10 -6.718 -0.663 -0.345 1.00 0.00 C ATOM 130 C TYR A 10 -5.597 0.365 -0.459 1.00 0.00 C ATOM 131 O TYR A 10 -4.429 0.013 -0.622 1.00 0.00 O ATOM 132 CB TYR A 10 -7.519 -0.709 -1.647 1.00 0.00 C ATOM 133 CG TYR A 10 -8.741 -1.597 -1.576 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.698 -2.818 -0.915 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.937 -1.215 -2.171 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.812 -3.633 -0.848 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.056 -2.023 -2.108 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.988 -3.231 -1.445 1.00 0.00 C ATOM 139 OH TYR A 10 -12.100 -4.039 -1.381 1.00 0.00 O ATOM 0 H TYR A 10 -8.546 -0.094 0.512 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.272 -1.641 -0.166 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.830 0.302 -1.908 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.871 -1.061 -2.450 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.779 -3.136 -0.446 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.993 -0.270 -2.692 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -9.762 -4.580 -0.331 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.978 -1.711 -2.575 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.845 -3.609 -1.851 1.00 0.00 H new ATOM 149 N THR A 11 -5.962 1.641 -0.373 1.00 0.00 N ATOM 150 CA THR A 11 -4.989 2.722 -0.467 1.00 0.00 C ATOM 151 C THR A 11 -3.914 2.589 0.605 1.00 0.00 C ATOM 152 O THR A 11 -2.720 2.654 0.311 1.00 0.00 O ATOM 153 CB THR A 11 -5.665 4.100 -0.332 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.696 4.238 -1.316 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.648 5.220 -0.495 1.00 0.00 C ATOM 0 H THR A 11 -6.925 1.950 -0.238 1.00 0.00 H new ATOM 0 HA THR A 11 -4.528 2.647 -1.452 1.00 0.00 H new ATOM 0 HB THR A 11 -6.102 4.170 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.460 3.675 -1.071 1.00 0.00 H new ATOM 0 HG21 THR A 11 -5.148 6.183 -0.396 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.880 5.129 0.273 1.00 0.00 H new ATOM 0 HG23 THR A 11 -4.186 5.151 -1.480 1.00 0.00 H new ATOM 163 N ARG A 12 -4.344 2.403 1.848 1.00 0.00 N ATOM 164 CA ARG A 12 -3.417 2.261 2.965 1.00 0.00 C ATOM 165 C ARG A 12 -2.613 0.970 2.843 1.00 0.00 C ATOM 166 O ARG A 12 -1.413 0.945 3.119 1.00 0.00 O ATOM 167 CB ARG A 12 -4.178 2.278 4.292 1.00 0.00 C ATOM 168 CG ARG A 12 -3.272 2.282 5.513 1.00 0.00 C ATOM 169 CD ARG A 12 -4.076 2.305 6.803 1.00 0.00 C ATOM 170 NE ARG A 12 -3.217 2.296 7.984 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.647 3.386 8.486 1.00 0.00 C ATOM 172 NH1 ARG A 12 -2.844 4.565 7.914 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.878 3.296 9.564 1.00 0.00 N ATOM 0 H ARG A 12 -5.329 2.347 2.108 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.725 3.103 2.940 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.819 3.159 4.323 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.832 1.407 4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.634 1.399 5.497 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.615 3.151 5.477 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.707 3.193 6.821 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.740 1.441 6.831 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.045 1.404 8.449 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.435 4.638 7.086 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.405 5.400 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.725 2.390 10.007 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.440 4.133 9.950 1.00 0.00 H new ATOM 187 N LEU A 13 -3.282 -0.100 2.429 1.00 0.00 N ATOM 188 CA LEU A 13 -2.630 -1.396 2.271 1.00 0.00 C ATOM 189 C LEU A 13 -1.526 -1.326 1.220 1.00 0.00 C ATOM 190 O LEU A 13 -0.465 -1.929 1.379 1.00 0.00 O ATOM 191 CB LEU A 13 -3.656 -2.461 1.879 1.00 0.00 C ATOM 192 CG LEU A 13 -3.092 -3.834 1.514 1.00 0.00 C ATOM 193 CD1 LEU A 13 -2.904 -4.683 2.762 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.004 -4.539 0.520 1.00 0.00 C ATOM 0 H LEU A 13 -4.275 -0.096 2.197 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.180 -1.667 3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.355 -2.586 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.230 -2.089 1.030 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.118 -3.692 1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.502 -5.657 2.482 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.211 -4.185 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.865 -4.817 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.586 -5.515 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.992 -4.669 0.961 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.087 -3.939 -0.386 1.00 0.00 H new ATOM 206 N ARG A 14 -1.783 -0.583 0.148 1.00 0.00 N ATOM 207 CA ARG A 14 -0.811 -0.433 -0.928 1.00 0.00 C ATOM 208 C ARG A 14 0.492 0.163 -0.404 1.00 0.00 C ATOM 209 O ARG A 14 1.578 -0.193 -0.862 1.00 0.00 O ATOM 210 CB ARG A 14 -1.380 0.453 -2.038 1.00 0.00 C ATOM 211 CG ARG A 14 -0.709 0.247 -3.386 1.00 0.00 C ATOM 212 CD ARG A 14 -0.801 1.495 -4.250 1.00 0.00 C ATOM 213 NE ARG A 14 0.177 1.482 -5.335 1.00 0.00 N ATOM 214 CZ ARG A 14 0.570 2.573 -5.983 1.00 0.00 C ATOM 215 NH1 ARG A 14 0.071 3.758 -5.657 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.464 2.481 -6.959 1.00 0.00 N ATOM 0 H ARG A 14 -2.656 -0.076 0.002 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.600 -1.422 -1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.447 0.254 -2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.276 1.498 -1.746 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.338 -0.017 -3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.178 -0.590 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.805 1.574 -4.667 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.643 2.378 -3.630 1.00 0.00 H new ATOM 0 HE ARG A 14 0.580 0.586 -5.610 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.616 3.833 -4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.375 4.594 -6.156 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.850 1.572 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.765 3.320 -7.456 1.00 0.00 H new ATOM 230 N LYS A 15 0.376 1.072 0.558 1.00 0.00 N ATOM 231 CA LYS A 15 1.544 1.718 1.145 1.00 0.00 C ATOM 232 C LYS A 15 2.435 0.697 1.846 1.00 0.00 C ATOM 233 O LYS A 15 3.660 0.808 1.819 1.00 0.00 O ATOM 234 CB LYS A 15 1.109 2.798 2.138 1.00 0.00 C ATOM 235 CG LYS A 15 2.242 3.707 2.583 1.00 0.00 C ATOM 236 CD LYS A 15 2.449 4.857 1.611 1.00 0.00 C ATOM 237 CE LYS A 15 3.865 5.405 1.689 1.00 0.00 C ATOM 238 NZ LYS A 15 4.117 6.441 0.650 1.00 0.00 N ATOM 0 H LYS A 15 -0.515 1.378 0.948 1.00 0.00 H new ATOM 0 HA LYS A 15 2.115 2.181 0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.326 3.404 1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.673 2.319 3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.024 4.103 3.575 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.162 3.129 2.666 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.245 4.518 0.596 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.737 5.653 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.035 5.833 2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.577 4.589 1.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.093 6.789 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.980 6.027 -0.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.454 7.232 0.780 1.00 0.00 H new ATOM 252 N GLN A 16 1.811 -0.296 2.471 1.00 0.00 N ATOM 253 CA GLN A 16 2.549 -1.336 3.178 1.00 0.00 C ATOM 254 C GLN A 16 3.295 -2.236 2.198 1.00 0.00 C ATOM 255 O GLN A 16 4.473 -2.534 2.388 1.00 0.00 O ATOM 256 CB GLN A 16 1.598 -2.173 4.035 1.00 0.00 C ATOM 257 CG GLN A 16 1.414 -1.634 5.444 1.00 0.00 C ATOM 258 CD GLN A 16 2.610 -1.908 6.335 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.666 -2.929 7.021 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.576 -0.997 6.327 1.00 0.00 N ATOM 0 H GLN A 16 0.797 -0.402 2.502 1.00 0.00 H new ATOM 0 HA GLN A 16 3.279 -0.851 3.826 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.626 -2.221 3.544 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.977 -3.193 4.092 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.239 -0.559 5.398 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.525 -2.083 5.887 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.488 -0.165 5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.406 -1.129 6.905 1.00 0.00 H new ATOM 269 N MET A 17 2.599 -2.666 1.151 1.00 0.00 N ATOM 270 CA MET A 17 3.197 -3.531 0.140 1.00 0.00 C ATOM 271 C MET A 17 4.236 -2.773 -0.680 1.00 0.00 C ATOM 272 O MET A 17 5.295 -3.309 -1.005 1.00 0.00 O ATOM 273 CB MET A 17 2.115 -4.097 -0.782 1.00 0.00 C ATOM 274 CG MET A 17 1.112 -3.055 -1.252 1.00 0.00 C ATOM 275 SD MET A 17 -0.011 -3.691 -2.511 1.00 0.00 S ATOM 276 CE MET A 17 -1.415 -4.165 -1.505 1.00 0.00 C ATOM 0 H MET A 17 1.621 -2.430 0.980 1.00 0.00 H new ATOM 0 HA MET A 17 3.696 -4.354 0.651 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.591 -4.550 -1.652 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.583 -4.892 -0.259 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.533 -2.703 -0.398 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.648 -2.194 -1.651 1.00 0.00 H new ATOM 0 HE1 MET A 17 -2.067 -4.825 -2.078 1.00 0.00 H new ATOM 0 HE2 MET A 17 -1.065 -4.686 -0.614 1.00 0.00 H new ATOM 0 HE3 MET A 17 -1.969 -3.274 -1.210 1.00 0.00 H new ATOM 286 N ALA A 18 3.925 -1.524 -1.011 1.00 0.00 N ATOM 287 CA ALA A 18 4.833 -0.693 -1.792 1.00 0.00 C ATOM 288 C ALA A 18 6.023 -0.242 -0.952 1.00 0.00 C ATOM 289 O ALA A 18 7.101 0.031 -1.481 1.00 0.00 O ATOM 290 CB ALA A 18 4.093 0.513 -2.352 1.00 0.00 C ATOM 0 H ALA A 18 3.052 -1.066 -0.751 1.00 0.00 H new ATOM 0 HA ALA A 18 5.212 -1.291 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.783 1.125 -2.933 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.279 0.175 -2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.687 1.104 -1.531 1.00 0.00 H new ATOM 296 N VAL A 19 5.821 -0.165 0.360 1.00 0.00 N ATOM 297 CA VAL A 19 6.879 0.252 1.272 1.00 0.00 C ATOM 298 C VAL A 19 8.058 -0.713 1.225 1.00 0.00 C ATOM 299 O VAL A 19 9.212 -0.296 1.123 1.00 0.00 O ATOM 300 CB VAL A 19 6.365 0.346 2.721 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.479 0.026 3.706 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.784 1.726 2.991 1.00 0.00 C ATOM 0 H VAL A 19 4.935 -0.386 0.814 1.00 0.00 H new ATOM 0 HA VAL A 19 7.208 1.239 0.945 1.00 0.00 H new ATOM 0 HB VAL A 19 5.572 -0.390 2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.096 0.098 4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.844 -0.985 3.526 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.296 0.736 3.575 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.426 1.775 4.019 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.555 2.481 2.839 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.955 1.912 2.308 1.00 0.00 H new ATOM 312 N LYS A 20 7.761 -2.006 1.300 1.00 0.00 N ATOM 313 CA LYS A 20 8.796 -3.033 1.264 1.00 0.00 C ATOM 314 C LYS A 20 9.594 -2.955 -0.033 1.00 0.00 C ATOM 315 O LYS A 20 10.806 -3.170 -0.042 1.00 0.00 O ATOM 316 CB LYS A 20 8.170 -4.422 1.408 1.00 0.00 C ATOM 317 CG LYS A 20 8.079 -4.901 2.846 1.00 0.00 C ATOM 318 CD LYS A 20 7.235 -3.964 3.694 1.00 0.00 C ATOM 319 CE LYS A 20 5.771 -4.375 3.690 1.00 0.00 C ATOM 320 NZ LYS A 20 5.552 -5.660 4.410 1.00 0.00 N ATOM 0 H LYS A 20 6.811 -2.368 1.386 1.00 0.00 H new ATOM 0 HA LYS A 20 9.475 -2.859 2.099 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.170 -4.407 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.757 -5.137 0.832 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.649 -5.902 2.870 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.080 -4.974 3.270 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.610 -3.961 4.717 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.329 -2.946 3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.173 -3.592 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.424 -4.472 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.563 -5.717 4.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.757 -6.455 3.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.183 -5.707 5.236 1.00 0.00 H new ATOM 334 N LYS A 21 8.907 -2.645 -1.128 1.00 0.00 N ATOM 335 CA LYS A 21 9.552 -2.536 -2.431 1.00 0.00 C ATOM 336 C LYS A 21 10.559 -1.391 -2.445 1.00 0.00 C ATOM 337 O LYS A 21 11.613 -1.486 -3.076 1.00 0.00 O ATOM 338 CB LYS A 21 8.504 -2.322 -3.525 1.00 0.00 C ATOM 339 CG LYS A 21 7.475 -3.436 -3.608 1.00 0.00 C ATOM 340 CD LYS A 21 7.971 -4.590 -4.463 1.00 0.00 C ATOM 341 CE LYS A 21 6.970 -5.735 -4.489 1.00 0.00 C ATOM 342 NZ LYS A 21 7.116 -6.626 -3.304 1.00 0.00 N ATOM 0 H LYS A 21 7.903 -2.465 -1.138 1.00 0.00 H new ATOM 0 HA LYS A 21 10.085 -3.467 -2.624 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.991 -1.377 -3.345 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.008 -2.232 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 21 7.246 -3.797 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 21 6.547 -3.045 -4.025 1.00 0.00 H new ATOM 0 HD2 LYS A 21 8.151 -4.240 -5.479 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.925 -4.948 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.958 -5.332 -4.518 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.107 -6.317 -5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.416 -7.394 -3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.074 -7.031 -3.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.960 -6.076 -2.435 1.00 0.00 H new ATOM 356 N TYR A 22 10.230 -0.311 -1.746 1.00 0.00 N ATOM 357 CA TYR A 22 11.105 0.853 -1.680 1.00 0.00 C ATOM 358 C TYR A 22 12.364 0.543 -0.876 1.00 0.00 C ATOM 359 O TYR A 22 13.480 0.826 -1.313 1.00 0.00 O ATOM 360 CB TYR A 22 10.367 2.038 -1.055 1.00 0.00 C ATOM 361 CG TYR A 22 9.505 2.800 -2.036 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.643 2.132 -2.898 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.552 4.187 -2.102 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.854 2.824 -3.797 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.765 4.887 -2.996 1.00 0.00 C ATOM 366 CZ TYR A 22 7.918 4.201 -3.841 1.00 0.00 C ATOM 367 OH TYR A 22 7.134 4.895 -4.735 1.00 0.00 O ATOM 0 H TYR A 22 9.363 -0.217 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 22 11.399 1.112 -2.697 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.741 1.676 -0.239 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.096 2.720 -0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.589 1.054 -2.865 1.00 0.00 H new ATOM 0 HD2 TYR A 22 10.215 4.727 -1.443 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.191 2.290 -4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.813 5.965 -3.033 1.00 0.00 H new ATOM 0 HH TYR A 22 7.298 5.856 -4.637 1.00 0.00 H new ATOM 377 N LEU A 23 12.177 -0.042 0.302 1.00 0.00 N ATOM 378 CA LEU A 23 13.296 -0.393 1.168 1.00 0.00 C ATOM 379 C LEU A 23 14.094 -1.555 0.584 1.00 0.00 C ATOM 380 O LEU A 23 15.316 -1.609 0.714 1.00 0.00 O ATOM 381 CB LEU A 23 12.790 -0.759 2.565 1.00 0.00 C ATOM 382 CG LEU A 23 11.693 0.139 3.138 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.083 -0.490 4.381 1.00 0.00 C ATOM 384 CD2 LEU A 23 12.247 1.521 3.455 1.00 0.00 C ATOM 0 H LEU A 23 11.260 -0.283 0.679 1.00 0.00 H new ATOM 0 HA LEU A 23 13.952 0.474 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.416 -1.783 2.538 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.637 -0.747 3.251 1.00 0.00 H new ATOM 0 HG LEU A 23 10.909 0.246 2.388 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.304 0.163 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.650 -1.457 4.124 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.857 -0.628 5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.453 2.147 3.862 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.050 1.432 4.187 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.636 1.975 2.543 1.00 0.00 H new ATOM 396 N ASN A 24 13.393 -2.481 -0.062 1.00 0.00 N ATOM 397 CA ASN A 24 14.037 -3.641 -0.668 1.00 0.00 C ATOM 398 C ASN A 24 15.021 -3.213 -1.753 1.00 0.00 C ATOM 399 O ASN A 24 16.182 -3.623 -1.749 1.00 0.00 O ATOM 400 CB ASN A 24 12.986 -4.582 -1.261 1.00 0.00 C ATOM 401 CG ASN A 24 13.514 -5.365 -2.447 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.156 -6.403 -2.283 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.245 -4.871 -3.650 1.00 0.00 N ATOM 0 H ASN A 24 12.380 -2.451 -0.179 1.00 0.00 H new ATOM 0 HA ASN A 24 14.589 -4.167 0.111 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.649 -5.277 -0.492 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.116 -4.002 -1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.574 -5.355 -4.485 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.709 -4.008 -3.739 1.00 0.00 H new ATOM 410 N SER A 25 14.549 -2.385 -2.679 1.00 0.00 N ATOM 411 CA SER A 25 15.386 -1.902 -3.771 1.00 0.00 C ATOM 412 C SER A 25 16.447 -0.935 -3.256 1.00 0.00 C ATOM 413 O SER A 25 17.584 -0.935 -3.729 1.00 0.00 O ATOM 414 CB SER A 25 14.527 -1.216 -4.835 1.00 0.00 C ATOM 415 OG SER A 25 15.319 -0.776 -5.924 1.00 0.00 O ATOM 0 H SER A 25 13.591 -2.034 -2.695 1.00 0.00 H new ATOM 0 HA SER A 25 15.888 -2.760 -4.218 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.764 -1.908 -5.192 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.006 -0.366 -4.394 1.00 0.00 H new ATOM 0 HG SER A 25 14.746 -0.342 -6.591 1.00 0.00 H new ATOM 421 N ILE A 26 16.067 -0.112 -2.284 1.00 0.00 N ATOM 422 CA ILE A 26 16.986 0.859 -1.704 1.00 0.00 C ATOM 423 C ILE A 26 18.112 0.166 -0.944 1.00 0.00 C ATOM 424 O ILE A 26 19.286 0.302 -1.291 1.00 0.00 O ATOM 425 CB ILE A 26 16.257 1.824 -0.750 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.339 2.760 -1.540 1.00 0.00 C ATOM 427 CG2 ILE A 26 17.262 2.623 0.066 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.196 3.317 -0.722 1.00 0.00 C ATOM 0 H ILE A 26 15.130 -0.099 -1.882 1.00 0.00 H new ATOM 0 HA ILE A 26 17.407 1.428 -2.533 1.00 0.00 H new ATOM 0 HB ILE A 26 15.645 1.239 -0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.929 3.587 -1.935 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.933 2.221 -2.396 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.731 3.300 0.735 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.878 1.942 0.653 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.898 3.201 -0.605 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.587 3.971 -1.346 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.582 2.497 -0.349 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.593 3.885 0.119 1.00 0.00 H new ATOM 440 N LEU A 27 17.746 -0.581 0.092 1.00 0.00 N ATOM 441 CA LEU A 27 18.725 -1.298 0.901 1.00 0.00 C ATOM 442 C LEU A 27 19.483 -2.320 0.059 1.00 0.00 C ATOM 443 O LEU A 27 20.686 -2.511 0.232 1.00 0.00 O ATOM 444 CB LEU A 27 18.034 -1.999 2.072 1.00 0.00 C ATOM 445 CG LEU A 27 17.713 -1.122 3.283 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.556 -1.710 4.076 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.941 -0.962 4.167 1.00 0.00 C ATOM 0 H LEU A 27 16.779 -0.706 0.391 1.00 0.00 H new ATOM 0 HA LEU A 27 19.439 -0.572 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.104 -2.438 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 27 18.668 -2.822 2.402 1.00 0.00 H new ATOM 0 HG LEU A 27 17.417 -0.136 2.925 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.342 -1.073 4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.673 -1.771 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.823 -2.708 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.694 -0.335 5.024 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.268 -1.941 4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.743 -0.495 3.595 1.00 0.00 H new ATOM 459 N ASN A 28 18.771 -2.972 -0.854 1.00 0.00 N ATOM 460 CA ASN A 28 19.377 -3.973 -1.725 1.00 0.00 C ATOM 461 C ASN A 28 20.698 -3.468 -2.298 1.00 0.00 C ATOM 462 O ASN A 28 21.656 -4.226 -2.436 1.00 0.00 O ATOM 463 CB ASN A 28 18.420 -4.336 -2.862 1.00 0.00 C ATOM 464 CG ASN A 28 19.139 -4.946 -4.050 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.045 -5.764 -3.888 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.738 -4.549 -5.252 1.00 0.00 N ATOM 0 H ASN A 28 17.774 -2.825 -1.010 1.00 0.00 H new ATOM 0 HA ASN A 28 19.577 -4.864 -1.129 1.00 0.00 H new ATOM 0 HB2 ASN A 28 17.672 -5.038 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 28 17.886 -3.442 -3.184 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.185 -4.924 -6.088 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.983 -3.869 -5.339 1.00 0.00 H new