USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 167 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 CYS N :NH3+ -107:sc= 0.0762 (180deg=0) USER MOD Single : A 2 SER OG : rot 0:sc= 0.309 USER MOD Single : A 4 ASN : amide:sc= -0.119 K(o=-0.12,f=-2.3!) USER MOD Single : A 7 ASN : amide:sc= -0.123 K(o=-0.12,f=-5.5!) USER MOD Single : A 9 LYS NZ :NH3+ -158:sc= 1.16 (180deg=0.623) USER MOD Single : A 12 MET CE :methyl -178:sc= -0.611 (180deg=-0.611) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.19 K(o=-1.2,f=0.091) USER MOD Single : A 17 GLN : amide:sc= -0.0241 K(o=-0.024,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.357 -2.498 -7.420 1.00 1.57 N ATOM 2 CA CYS A 1 -0.084 -1.553 -6.316 1.00 1.10 C ATOM 3 C CYS A 1 0.516 -0.264 -6.857 1.00 0.72 C ATOM 4 O CYS A 1 1.072 -0.241 -7.953 1.00 0.91 O ATOM 5 CB CYS A 1 0.864 -2.182 -5.289 1.00 1.08 C ATOM 6 SG CYS A 1 2.544 -2.524 -5.914 1.00 1.21 S ATOM 0 H1 CYS A 1 -1.382 -2.551 -7.586 1.00 1.57 H new ATOM 0 H2 CYS A 1 0.118 -2.168 -8.285 1.00 1.57 H new ATOM 0 H3 CYS A 1 0.001 -3.441 -7.166 1.00 1.57 H new ATOM 0 HA CYS A 1 -1.029 -1.322 -5.823 1.00 1.10 H new ATOM 0 HB2 CYS A 1 0.939 -1.517 -4.429 1.00 1.08 H new ATOM 0 HB3 CYS A 1 0.426 -3.115 -4.934 1.00 1.08 H new ATOM 13 N SER A 2 0.385 0.813 -6.104 1.00 0.70 N ATOM 14 CA SER A 2 0.992 2.081 -6.477 1.00 0.86 C ATOM 15 C SER A 2 1.385 2.863 -5.237 1.00 0.73 C ATOM 16 O SER A 2 0.529 3.296 -4.465 1.00 0.80 O ATOM 17 CB SER A 2 0.039 2.902 -7.347 1.00 1.40 C ATOM 18 OG SER A 2 -0.205 2.251 -8.584 1.00 1.87 O ATOM 0 H SER A 2 -0.137 0.836 -5.228 1.00 0.70 H new ATOM 0 HA SER A 2 1.891 1.874 -7.057 1.00 0.86 H new ATOM 0 HB2 SER A 2 -0.903 3.053 -6.819 1.00 1.40 H new ATOM 0 HB3 SER A 2 0.465 3.889 -7.529 1.00 1.40 H new ATOM 0 HG SER A 2 0.295 1.409 -8.615 1.00 1.87 H new ATOM 24 N CYS A 3 2.684 3.030 -5.045 1.00 0.74 N ATOM 25 CA CYS A 3 3.195 3.732 -3.882 1.00 0.67 C ATOM 26 C CYS A 3 4.128 4.863 -4.276 1.00 0.80 C ATOM 27 O CYS A 3 5.348 4.753 -4.177 1.00 1.00 O ATOM 28 CB CYS A 3 3.925 2.781 -2.957 1.00 0.67 C ATOM 29 SG CYS A 3 5.168 1.744 -3.788 1.00 0.99 S ATOM 0 H CYS A 3 3.404 2.688 -5.682 1.00 0.74 H new ATOM 0 HA CYS A 3 2.335 4.155 -3.363 1.00 0.67 H new ATOM 0 HB2 CYS A 3 4.415 3.358 -2.173 1.00 0.67 H new ATOM 0 HB3 CYS A 3 3.196 2.134 -2.469 1.00 0.67 H new ATOM 34 N ASN A 4 3.544 5.930 -4.749 1.00 0.96 N ATOM 35 CA ASN A 4 4.299 7.104 -5.151 1.00 1.19 C ATOM 36 C ASN A 4 4.436 8.057 -3.975 1.00 0.86 C ATOM 37 O ASN A 4 5.491 8.651 -3.749 1.00 1.09 O ATOM 38 CB ASN A 4 3.631 7.806 -6.343 1.00 1.55 C ATOM 39 CG ASN A 4 3.637 6.963 -7.613 1.00 2.17 C ATOM 40 OD1 ASN A 4 3.607 5.731 -7.565 1.00 2.57 O ATOM 41 ND2 ASN A 4 3.691 7.622 -8.758 1.00 2.93 N ATOM 0 H ASN A 4 2.535 6.019 -4.870 1.00 0.96 H new ATOM 0 HA ASN A 4 5.293 6.787 -5.467 1.00 1.19 H new ATOM 0 HB2 ASN A 4 2.602 8.052 -6.082 1.00 1.55 H new ATOM 0 HB3 ASN A 4 4.144 8.748 -6.537 1.00 1.55 H new ATOM 0 HD21 ASN A 4 3.709 7.111 -9.640 1.00 2.93 H new ATOM 0 HD22 ASN A 4 3.714 8.642 -8.759 1.00 2.93 H new ATOM 48 N ASP A 5 3.357 8.170 -3.209 1.00 0.58 N ATOM 49 CA ASP A 5 3.289 9.113 -2.097 1.00 0.70 C ATOM 50 C ASP A 5 3.546 8.417 -0.766 1.00 0.65 C ATOM 51 O ASP A 5 3.515 9.052 0.291 1.00 1.02 O ATOM 52 CB ASP A 5 1.911 9.783 -2.053 1.00 0.98 C ATOM 53 CG ASP A 5 1.546 10.468 -3.352 1.00 1.71 C ATOM 54 OD1 ASP A 5 1.959 11.632 -3.550 1.00 2.32 O ATOM 55 OD2 ASP A 5 0.849 9.849 -4.186 1.00 2.18 O ATOM 0 H ASP A 5 2.511 7.616 -3.339 1.00 0.58 H new ATOM 0 HA ASP A 5 4.062 9.865 -2.256 1.00 0.70 H new ATOM 0 HB2 ASP A 5 1.155 9.033 -1.819 1.00 0.98 H new ATOM 0 HB3 ASP A 5 1.894 10.515 -1.245 1.00 0.98 H new ATOM 60 N ILE A 6 3.785 7.115 -0.809 1.00 0.44 N ATOM 61 CA ILE A 6 3.999 6.347 0.415 1.00 0.46 C ATOM 62 C ILE A 6 5.337 5.614 0.394 1.00 0.59 C ATOM 63 O ILE A 6 6.024 5.576 -0.628 1.00 0.97 O ATOM 64 CB ILE A 6 2.851 5.350 0.691 1.00 0.45 C ATOM 65 CG1 ILE A 6 2.540 4.522 -0.551 1.00 0.52 C ATOM 66 CG2 ILE A 6 1.612 6.090 1.170 1.00 0.62 C ATOM 67 CD1 ILE A 6 1.423 3.524 -0.349 1.00 0.67 C ATOM 0 H ILE A 6 3.836 6.569 -1.669 1.00 0.44 H new ATOM 0 HA ILE A 6 4.014 7.072 1.229 1.00 0.46 H new ATOM 0 HB ILE A 6 3.171 4.667 1.478 1.00 0.45 H new ATOM 0 HG12 ILE A 6 2.273 5.193 -1.367 1.00 0.52 H new ATOM 0 HG13 ILE A 6 3.440 3.990 -0.857 1.00 0.52 H new ATOM 0 HG21 ILE A 6 0.812 5.375 1.360 1.00 0.62 H new ATOM 0 HG22 ILE A 6 1.843 6.629 2.089 1.00 0.62 H new ATOM 0 HG23 ILE A 6 1.292 6.797 0.405 1.00 0.62 H new ATOM 0 HD11 ILE A 6 1.257 2.971 -1.274 1.00 0.67 H new ATOM 0 HD12 ILE A 6 1.695 2.829 0.445 1.00 0.67 H new ATOM 0 HD13 ILE A 6 0.510 4.051 -0.073 1.00 0.67 H new ATOM 79 N ASN A 7 5.690 5.038 1.534 1.00 0.81 N ATOM 80 CA ASN A 7 7.019 4.467 1.754 1.00 1.05 C ATOM 81 C ASN A 7 7.137 3.036 1.226 1.00 0.65 C ATOM 82 O ASN A 7 6.140 2.403 0.883 1.00 1.13 O ATOM 83 CB ASN A 7 7.349 4.494 3.250 1.00 1.87 C ATOM 84 CG ASN A 7 6.553 3.474 4.049 1.00 2.50 C ATOM 85 OD1 ASN A 7 7.011 2.359 4.289 1.00 3.28 O ATOM 86 ND2 ASN A 7 5.347 3.839 4.440 1.00 2.58 N ATOM 0 H ASN A 7 5.065 4.951 2.336 1.00 0.81 H new ATOM 0 HA ASN A 7 7.731 5.077 1.198 1.00 1.05 H new ATOM 0 HB2 ASN A 7 8.414 4.304 3.386 1.00 1.87 H new ATOM 0 HB3 ASN A 7 7.151 5.491 3.643 1.00 1.87 H new ATOM 0 HD21 ASN A 7 4.760 3.187 4.960 1.00 2.58 H new ATOM 0 HD22 ASN A 7 5.001 4.774 4.222 1.00 2.58 H new ATOM 93 N ASP A 8 8.373 2.537 1.195 1.00 0.52 N ATOM 94 CA ASP A 8 8.683 1.199 0.678 1.00 0.63 C ATOM 95 C ASP A 8 8.064 0.098 1.534 1.00 0.46 C ATOM 96 O ASP A 8 7.367 -0.775 1.019 1.00 0.41 O ATOM 97 CB ASP A 8 10.205 1.000 0.610 1.00 1.21 C ATOM 98 CG ASP A 8 10.610 -0.443 0.332 1.00 1.73 C ATOM 99 OD1 ASP A 8 10.670 -0.833 -0.857 1.00 2.35 O ATOM 100 OD2 ASP A 8 10.834 -1.207 1.299 1.00 2.26 O ATOM 0 H ASP A 8 9.191 3.048 1.528 1.00 0.52 H new ATOM 0 HA ASP A 8 8.253 1.129 -0.321 1.00 0.63 H new ATOM 0 HB2 ASP A 8 10.614 1.642 -0.170 1.00 1.21 H new ATOM 0 HB3 ASP A 8 10.649 1.320 1.552 1.00 1.21 H new ATOM 105 N LYS A 9 8.327 0.144 2.836 1.00 0.44 N ATOM 106 CA LYS A 9 7.915 -0.919 3.757 1.00 0.39 C ATOM 107 C LYS A 9 6.406 -1.129 3.746 1.00 0.28 C ATOM 108 O LYS A 9 5.931 -2.268 3.737 1.00 0.31 O ATOM 109 CB LYS A 9 8.420 -0.628 5.174 1.00 0.55 C ATOM 110 CG LYS A 9 9.938 -0.651 5.276 1.00 1.21 C ATOM 111 CD LYS A 9 10.493 -2.029 4.947 1.00 2.14 C ATOM 112 CE LYS A 9 11.997 -1.992 4.726 1.00 2.73 C ATOM 113 NZ LYS A 9 12.362 -1.170 3.543 1.00 3.58 N ATOM 0 H LYS A 9 8.828 0.912 3.284 1.00 0.44 H new ATOM 0 HA LYS A 9 8.369 -1.848 3.411 1.00 0.39 H new ATOM 0 HB2 LYS A 9 8.054 0.348 5.492 1.00 0.55 H new ATOM 0 HB3 LYS A 9 8.003 -1.364 5.862 1.00 0.55 H new ATOM 0 HG2 LYS A 9 10.362 0.086 4.594 1.00 1.21 H new ATOM 0 HG3 LYS A 9 10.241 -0.365 6.283 1.00 1.21 H new ATOM 0 HD2 LYS A 9 10.261 -2.718 5.759 1.00 2.14 H new ATOM 0 HD3 LYS A 9 10.003 -2.415 4.053 1.00 2.14 H new ATOM 0 HE2 LYS A 9 12.485 -1.588 5.613 1.00 2.73 H new ATOM 0 HE3 LYS A 9 12.370 -3.008 4.592 1.00 2.73 H new ATOM 0 HZ1 LYS A 9 13.302 -1.453 3.200 1.00 3.58 H new ATOM 0 HZ2 LYS A 9 11.660 -1.316 2.789 1.00 3.58 H new ATOM 0 HZ3 LYS A 9 12.379 -0.165 3.810 1.00 3.58 H new ATOM 127 N GLU A 10 5.657 -0.042 3.725 1.00 0.22 N ATOM 128 CA GLU A 10 4.212 -0.134 3.624 1.00 0.21 C ATOM 129 C GLU A 10 3.830 -0.605 2.228 1.00 0.18 C ATOM 130 O GLU A 10 2.975 -1.474 2.068 1.00 0.24 O ATOM 131 CB GLU A 10 3.567 1.219 3.926 1.00 0.29 C ATOM 132 CG GLU A 10 2.056 1.236 3.747 1.00 0.35 C ATOM 133 CD GLU A 10 1.439 2.562 4.141 1.00 0.70 C ATOM 134 OE1 GLU A 10 1.458 3.497 3.317 1.00 1.45 O ATOM 135 OE2 GLU A 10 0.940 2.676 5.280 1.00 0.98 O ATOM 0 H GLU A 10 6.022 0.909 3.776 1.00 0.22 H new ATOM 0 HA GLU A 10 3.848 -0.854 4.357 1.00 0.21 H new ATOM 0 HB2 GLU A 10 3.805 1.503 4.951 1.00 0.29 H new ATOM 0 HB3 GLU A 10 4.009 1.974 3.276 1.00 0.29 H new ATOM 0 HG2 GLU A 10 1.815 1.022 2.706 1.00 0.35 H new ATOM 0 HG3 GLU A 10 1.614 0.441 4.347 1.00 0.35 H new ATOM 142 N CYS A 11 4.506 -0.054 1.226 1.00 0.18 N ATOM 143 CA CYS A 11 4.242 -0.391 -0.165 1.00 0.24 C ATOM 144 C CYS A 11 4.380 -1.889 -0.410 1.00 0.27 C ATOM 145 O CYS A 11 3.446 -2.534 -0.882 1.00 0.34 O ATOM 146 CB CYS A 11 5.193 0.369 -1.083 1.00 0.28 C ATOM 147 SG CYS A 11 4.998 -0.042 -2.850 1.00 0.43 S ATOM 0 H CYS A 11 5.248 0.634 1.355 1.00 0.18 H new ATOM 0 HA CYS A 11 3.215 -0.101 -0.386 1.00 0.24 H new ATOM 0 HB2 CYS A 11 5.035 1.439 -0.949 1.00 0.28 H new ATOM 0 HB3 CYS A 11 6.219 0.159 -0.782 1.00 0.28 H new ATOM 152 N MET A 12 5.540 -2.439 -0.078 1.00 0.25 N ATOM 153 CA MET A 12 5.801 -3.856 -0.286 1.00 0.32 C ATOM 154 C MET A 12 4.839 -4.710 0.533 1.00 0.32 C ATOM 155 O MET A 12 4.402 -5.767 0.083 1.00 0.41 O ATOM 156 CB MET A 12 7.250 -4.209 0.074 1.00 0.37 C ATOM 157 CG MET A 12 7.641 -3.832 1.495 1.00 0.45 C ATOM 158 SD MET A 12 8.444 -5.182 2.380 1.00 1.00 S ATOM 159 CE MET A 12 7.108 -6.372 2.435 1.00 0.88 C ATOM 0 H MET A 12 6.316 -1.924 0.337 1.00 0.25 H new ATOM 0 HA MET A 12 5.646 -4.068 -1.344 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.397 -5.281 -0.061 1.00 0.37 H new ATOM 0 HB3 MET A 12 7.920 -3.705 -0.623 1.00 0.37 H new ATOM 0 HG2 MET A 12 8.311 -2.973 1.467 1.00 0.45 H new ATOM 0 HG3 MET A 12 6.750 -3.524 2.042 1.00 0.45 H new ATOM 0 HE1 MET A 12 7.431 -7.256 2.984 1.00 0.88 H new ATOM 0 HE2 MET A 12 6.247 -5.929 2.935 1.00 0.88 H new ATOM 0 HE3 MET A 12 6.832 -6.656 1.420 1.00 0.88 H new ATOM 169 N TYR A 13 4.500 -4.236 1.727 1.00 0.26 N ATOM 170 CA TYR A 13 3.607 -4.961 2.620 1.00 0.29 C ATOM 171 C TYR A 13 2.228 -5.161 1.989 1.00 0.30 C ATOM 172 O TYR A 13 1.644 -6.243 2.090 1.00 0.35 O ATOM 173 CB TYR A 13 3.480 -4.216 3.955 1.00 0.33 C ATOM 174 CG TYR A 13 2.416 -4.770 4.875 1.00 0.45 C ATOM 175 CD1 TYR A 13 2.584 -5.993 5.513 1.00 0.60 C ATOM 176 CD2 TYR A 13 1.234 -4.074 5.095 1.00 0.51 C ATOM 177 CE1 TYR A 13 1.606 -6.502 6.345 1.00 0.74 C ATOM 178 CE2 TYR A 13 0.253 -4.578 5.922 1.00 0.65 C ATOM 179 CZ TYR A 13 0.442 -5.791 6.545 1.00 0.75 C ATOM 180 OH TYR A 13 -0.541 -6.297 7.362 1.00 0.91 O ATOM 0 H TYR A 13 4.833 -3.347 2.099 1.00 0.26 H new ATOM 0 HA TYR A 13 4.036 -5.947 2.800 1.00 0.29 H new ATOM 0 HB2 TYR A 13 4.441 -4.247 4.469 1.00 0.33 H new ATOM 0 HB3 TYR A 13 3.260 -3.168 3.754 1.00 0.33 H new ATOM 0 HD1 TYR A 13 3.493 -6.554 5.356 1.00 0.60 H new ATOM 0 HD2 TYR A 13 1.081 -3.121 4.610 1.00 0.51 H new ATOM 0 HE1 TYR A 13 1.752 -7.452 6.837 1.00 0.74 H new ATOM 0 HE2 TYR A 13 -0.660 -4.024 6.081 1.00 0.65 H new ATOM 0 HH TYR A 13 -1.294 -5.670 7.395 1.00 0.91 H new ATOM 190 N PHE A 14 1.715 -4.134 1.328 1.00 0.29 N ATOM 191 CA PHE A 14 0.358 -4.195 0.810 1.00 0.34 C ATOM 192 C PHE A 14 0.323 -4.371 -0.706 1.00 0.33 C ATOM 193 O PHE A 14 -0.742 -4.555 -1.273 1.00 0.41 O ATOM 194 CB PHE A 14 -0.431 -2.939 1.208 1.00 0.39 C ATOM 195 CG PHE A 14 -0.329 -1.808 0.227 1.00 0.34 C ATOM 196 CD1 PHE A 14 0.811 -1.032 0.189 1.00 0.28 C ATOM 197 CD2 PHE A 14 -1.358 -1.521 -0.651 1.00 0.46 C ATOM 198 CE1 PHE A 14 0.930 0.013 -0.703 1.00 0.33 C ATOM 199 CE2 PHE A 14 -1.249 -0.474 -1.548 1.00 0.50 C ATOM 200 CZ PHE A 14 -0.180 0.276 -1.603 1.00 0.44 C ATOM 0 H PHE A 14 2.209 -3.262 1.140 1.00 0.29 H new ATOM 0 HA PHE A 14 -0.110 -5.073 1.255 1.00 0.34 H new ATOM 0 HB2 PHE A 14 -1.481 -3.207 1.328 1.00 0.39 H new ATOM 0 HB3 PHE A 14 -0.077 -2.595 2.180 1.00 0.39 H new ATOM 0 HD1 PHE A 14 1.623 -1.246 0.868 1.00 0.28 H new ATOM 0 HD2 PHE A 14 -2.256 -2.121 -0.636 1.00 0.46 H new ATOM 0 HE1 PHE A 14 1.823 0.619 -0.732 1.00 0.33 H new ATOM 0 HE2 PHE A 14 -2.069 -0.271 -2.221 1.00 0.50 H new ATOM 0 HZ PHE A 14 -0.122 1.087 -2.314 1.00 0.44 H new ATOM 210 N CYS A 15 1.469 -4.314 -1.374 1.00 0.30 N ATOM 211 CA CYS A 15 1.485 -4.427 -2.835 1.00 0.39 C ATOM 212 C CYS A 15 0.928 -5.774 -3.284 1.00 0.39 C ATOM 213 O CYS A 15 0.109 -5.844 -4.201 1.00 0.57 O ATOM 214 CB CYS A 15 2.892 -4.223 -3.399 1.00 0.47 C ATOM 215 SG CYS A 15 2.984 -4.382 -5.216 1.00 0.80 S ATOM 0 H CYS A 15 2.385 -4.193 -0.942 1.00 0.30 H new ATOM 0 HA CYS A 15 0.846 -3.636 -3.227 1.00 0.39 H new ATOM 0 HB2 CYS A 15 3.250 -3.234 -3.111 1.00 0.47 H new ATOM 0 HB3 CYS A 15 3.565 -4.950 -2.945 1.00 0.47 H new ATOM 220 N HIS A 16 1.347 -6.836 -2.613 1.00 0.30 N ATOM 221 CA HIS A 16 0.848 -8.178 -2.912 1.00 0.40 C ATOM 222 C HIS A 16 -0.454 -8.456 -2.167 1.00 0.44 C ATOM 223 O HIS A 16 -0.886 -9.599 -2.035 1.00 0.64 O ATOM 224 CB HIS A 16 1.891 -9.240 -2.562 1.00 0.47 C ATOM 225 CG HIS A 16 2.269 -9.337 -1.107 1.00 0.47 C ATOM 226 ND1 HIS A 16 2.313 -10.535 -0.430 1.00 0.58 N ATOM 227 CD2 HIS A 16 2.662 -8.394 -0.214 1.00 0.43 C ATOM 228 CE1 HIS A 16 2.709 -10.328 0.809 1.00 0.60 C ATOM 229 NE2 HIS A 16 2.931 -9.038 0.967 1.00 0.50 N ATOM 0 H HIS A 16 2.031 -6.799 -1.857 1.00 0.30 H new ATOM 0 HA HIS A 16 0.651 -8.225 -3.983 1.00 0.40 H new ATOM 0 HB2 HIS A 16 1.515 -10.211 -2.885 1.00 0.47 H new ATOM 0 HB3 HIS A 16 2.794 -9.039 -3.139 1.00 0.47 H new ATOM 0 HD2 HIS A 16 2.747 -7.333 -0.399 1.00 0.43 H new ATOM 0 HE1 HIS A 16 2.831 -11.087 1.568 1.00 0.60 H new ATOM 0 HE2 HIS A 16 3.251 -8.592 1.827 1.00 0.50 H new ATOM 238 N GLN A 17 -1.057 -7.390 -1.690 1.00 0.52 N ATOM 239 CA GLN A 17 -2.323 -7.449 -0.970 1.00 0.53 C ATOM 240 C GLN A 17 -3.393 -6.650 -1.713 1.00 0.59 C ATOM 241 O GLN A 17 -4.465 -7.166 -2.019 1.00 0.98 O ATOM 242 CB GLN A 17 -2.136 -6.900 0.450 1.00 0.48 C ATOM 243 CG GLN A 17 -3.431 -6.732 1.226 1.00 0.55 C ATOM 244 CD GLN A 17 -4.196 -8.029 1.377 1.00 0.90 C ATOM 245 OE1 GLN A 17 -3.606 -9.112 1.445 1.00 1.20 O ATOM 246 NE2 GLN A 17 -5.512 -7.932 1.420 1.00 1.69 N ATOM 0 H GLN A 17 -0.684 -6.446 -1.789 1.00 0.52 H new ATOM 0 HA GLN A 17 -2.650 -8.487 -0.909 1.00 0.53 H new ATOM 0 HB2 GLN A 17 -1.478 -7.570 1.003 1.00 0.48 H new ATOM 0 HB3 GLN A 17 -1.632 -5.935 0.391 1.00 0.48 H new ATOM 0 HG2 GLN A 17 -3.208 -6.330 2.214 1.00 0.55 H new ATOM 0 HG3 GLN A 17 -4.061 -6.001 0.719 1.00 0.55 H new ATOM 0 HE21 GLN A 17 -5.958 -7.017 1.361 1.00 1.69 H new ATOM 0 HE22 GLN A 17 -6.083 -8.772 1.513 1.00 1.69 H new ATOM 255 N ASP A 18 -3.070 -5.392 -1.991 1.00 0.51 N ATOM 256 CA ASP A 18 -3.942 -4.466 -2.715 1.00 0.66 C ATOM 257 C ASP A 18 -5.200 -4.155 -1.914 1.00 0.62 C ATOM 258 O ASP A 18 -6.199 -4.877 -1.976 1.00 0.80 O ATOM 259 CB ASP A 18 -4.305 -5.005 -4.104 1.00 0.92 C ATOM 260 CG ASP A 18 -4.972 -3.959 -4.975 1.00 1.31 C ATOM 261 OD1 ASP A 18 -4.464 -2.818 -5.038 1.00 1.56 O ATOM 262 OD2 ASP A 18 -6.025 -4.266 -5.578 1.00 1.93 O ATOM 0 H ASP A 18 -2.180 -4.977 -1.716 1.00 0.51 H new ATOM 0 HA ASP A 18 -3.387 -3.538 -2.851 1.00 0.66 H new ATOM 0 HB2 ASP A 18 -3.402 -5.363 -4.599 1.00 0.92 H new ATOM 0 HB3 ASP A 18 -4.971 -5.861 -3.996 1.00 0.92 H new ATOM 267 N VAL A 19 -5.137 -3.081 -1.140 1.00 0.64 N ATOM 268 CA VAL A 19 -6.262 -2.648 -0.338 1.00 0.73 C ATOM 269 C VAL A 19 -7.167 -1.719 -1.144 1.00 1.06 C ATOM 270 O VAL A 19 -6.927 -0.516 -1.254 1.00 1.41 O ATOM 271 CB VAL A 19 -5.800 -1.953 0.962 1.00 0.93 C ATOM 272 CG1 VAL A 19 -5.296 -2.978 1.964 1.00 1.27 C ATOM 273 CG2 VAL A 19 -4.716 -0.921 0.677 1.00 1.27 C ATOM 0 H VAL A 19 -4.309 -2.492 -1.053 1.00 0.64 H new ATOM 0 HA VAL A 19 -6.828 -3.536 -0.057 1.00 0.73 H new ATOM 0 HB VAL A 19 -6.660 -1.436 1.389 1.00 0.93 H new ATOM 0 HG11 VAL A 19 -4.975 -2.470 2.873 1.00 1.27 H new ATOM 0 HG12 VAL A 19 -6.097 -3.678 2.203 1.00 1.27 H new ATOM 0 HG13 VAL A 19 -4.454 -3.522 1.536 1.00 1.27 H new ATOM 0 HG21 VAL A 19 -4.410 -0.448 1.610 1.00 1.27 H new ATOM 0 HG22 VAL A 19 -3.857 -1.412 0.220 1.00 1.27 H new ATOM 0 HG23 VAL A 19 -5.105 -0.164 -0.004 1.00 1.27 H new ATOM 283 N ILE A 20 -8.196 -2.297 -1.734 1.00 1.24 N ATOM 284 CA ILE A 20 -9.129 -1.536 -2.547 1.00 1.68 C ATOM 285 C ILE A 20 -10.373 -1.148 -1.754 1.00 1.81 C ATOM 286 O ILE A 20 -11.379 -0.716 -2.318 1.00 2.38 O ATOM 287 CB ILE A 20 -9.527 -2.308 -3.826 1.00 2.01 C ATOM 288 CG1 ILE A 20 -9.681 -3.814 -3.561 1.00 2.06 C ATOM 289 CG2 ILE A 20 -8.511 -2.064 -4.928 1.00 2.15 C ATOM 290 CD1 ILE A 20 -10.964 -4.195 -2.856 1.00 2.22 C ATOM 0 H ILE A 20 -8.408 -3.292 -1.666 1.00 1.24 H new ATOM 0 HA ILE A 20 -8.617 -0.622 -2.847 1.00 1.68 H new ATOM 0 HB ILE A 20 -10.498 -1.932 -4.148 1.00 2.01 H new ATOM 0 HG12 ILE A 20 -9.631 -4.345 -4.512 1.00 2.06 H new ATOM 0 HG13 ILE A 20 -8.836 -4.154 -2.962 1.00 2.06 H new ATOM 0 HG21 ILE A 20 -8.805 -2.614 -5.822 1.00 2.15 H new ATOM 0 HG22 ILE A 20 -8.469 -0.999 -5.155 1.00 2.15 H new ATOM 0 HG23 ILE A 20 -7.529 -2.404 -4.599 1.00 2.15 H new ATOM 0 HD11 ILE A 20 -10.991 -5.275 -2.709 1.00 2.22 H new ATOM 0 HD12 ILE A 20 -11.010 -3.695 -1.888 1.00 2.22 H new ATOM 0 HD13 ILE A 20 -11.817 -3.890 -3.462 1.00 2.22 H new ATOM 302 N TRP A 21 -10.284 -1.295 -0.442 1.00 1.93 N ATOM 303 CA TRP A 21 -11.373 -0.936 0.446 1.00 2.10 C ATOM 304 C TRP A 21 -11.114 0.443 1.034 1.00 2.32 C ATOM 305 O TRP A 21 -10.230 0.609 1.877 1.00 2.61 O ATOM 306 CB TRP A 21 -11.505 -1.975 1.560 1.00 2.03 C ATOM 307 CG TRP A 21 -11.608 -3.383 1.046 1.00 1.99 C ATOM 308 CD1 TRP A 21 -10.573 -4.227 0.753 1.00 1.89 C ATOM 309 CD2 TRP A 21 -12.810 -4.108 0.758 1.00 2.48 C ATOM 310 NE1 TRP A 21 -11.058 -5.432 0.308 1.00 2.20 N ATOM 311 CE2 TRP A 21 -12.429 -5.385 0.302 1.00 2.55 C ATOM 312 CE3 TRP A 21 -14.172 -3.803 0.843 1.00 3.11 C ATOM 313 CZ2 TRP A 21 -13.361 -6.352 -0.066 1.00 3.15 C ATOM 314 CZ3 TRP A 21 -15.094 -4.764 0.476 1.00 3.70 C ATOM 315 CH2 TRP A 21 -14.686 -6.025 0.028 1.00 3.69 C ATOM 0 H TRP A 21 -9.460 -1.664 0.033 1.00 1.93 H new ATOM 0 HA TRP A 21 -12.307 -0.913 -0.116 1.00 2.10 H new ATOM 0 HB2 TRP A 21 -10.643 -1.899 2.223 1.00 2.03 H new ATOM 0 HB3 TRP A 21 -12.388 -1.748 2.158 1.00 2.03 H new ATOM 0 HD1 TRP A 21 -9.526 -3.982 0.857 1.00 1.89 H new ATOM 0 HE1 TRP A 21 -10.491 -6.232 0.027 1.00 2.20 H new ATOM 0 HE3 TRP A 21 -14.497 -2.833 1.189 1.00 3.11 H new ATOM 0 HZ2 TRP A 21 -13.049 -7.326 -0.413 1.00 3.15 H new ATOM 0 HZ3 TRP A 21 -16.148 -4.538 0.536 1.00 3.70 H new ATOM 0 HH2 TRP A 21 -15.432 -6.755 -0.249 1.00 3.69 H new ATOM 326 N ASP A 22 -11.861 1.432 0.569 1.00 2.55 N ATOM 327 CA ASP A 22 -11.634 2.813 0.979 1.00 2.87 C ATOM 328 C ASP A 22 -12.062 3.042 2.426 1.00 3.17 C ATOM 329 O ASP A 22 -11.255 3.483 3.244 1.00 3.66 O ATOM 330 CB ASP A 22 -12.349 3.793 0.034 1.00 3.17 C ATOM 331 CG ASP A 22 -13.855 3.618 0.011 1.00 3.66 C ATOM 332 OD1 ASP A 22 -14.336 2.650 -0.610 1.00 4.21 O ATOM 333 OD2 ASP A 22 -14.563 4.448 0.618 1.00 3.85 O ATOM 0 H ASP A 22 -12.628 1.307 -0.091 1.00 2.55 H new ATOM 0 HA ASP A 22 -10.562 3.003 0.917 1.00 2.87 H new ATOM 0 HB2 ASP A 22 -12.114 4.814 0.336 1.00 3.17 H new ATOM 0 HB3 ASP A 22 -11.960 3.661 -0.976 1.00 3.17 H new ATOM 338 N GLU A 23 -13.320 2.716 2.732 1.00 3.52 N ATOM 339 CA GLU A 23 -13.890 2.902 4.069 1.00 4.29 C ATOM 340 C GLU A 23 -13.775 4.360 4.525 1.00 4.27 C ATOM 341 O GLU A 23 -12.745 4.775 5.061 1.00 4.51 O ATOM 342 CB GLU A 23 -13.221 1.968 5.083 1.00 5.33 C ATOM 343 CG GLU A 23 -13.346 0.494 4.729 1.00 6.02 C ATOM 344 CD GLU A 23 -12.743 -0.406 5.785 1.00 7.01 C ATOM 345 OE1 GLU A 23 -11.510 -0.607 5.773 1.00 7.43 O ATOM 346 OE2 GLU A 23 -13.502 -0.915 6.635 1.00 7.56 O ATOM 0 H GLU A 23 -13.973 2.315 2.059 1.00 3.52 H new ATOM 0 HA GLU A 23 -14.949 2.649 4.014 1.00 4.29 H new ATOM 0 HB2 GLU A 23 -12.165 2.226 5.160 1.00 5.33 H new ATOM 0 HB3 GLU A 23 -13.663 2.136 6.065 1.00 5.33 H new ATOM 0 HG2 GLU A 23 -14.399 0.242 4.599 1.00 6.02 H new ATOM 0 HG3 GLU A 23 -12.854 0.309 3.774 1.00 6.02 H new ATOM 353 N PRO A 24 -14.838 5.154 4.304 1.00 4.47 N ATOM 354 CA PRO A 24 -14.865 6.580 4.644 1.00 4.96 C ATOM 355 C PRO A 24 -14.401 6.843 6.070 1.00 5.68 C ATOM 356 O PRO A 24 -15.073 6.386 7.016 1.00 6.11 O ATOM 357 CB PRO A 24 -16.340 6.982 4.473 1.00 5.41 C ATOM 358 CG PRO A 24 -17.088 5.706 4.285 1.00 5.26 C ATOM 359 CD PRO A 24 -16.109 4.727 3.709 1.00 4.77 C ATOM 360 OXT PRO A 24 -13.362 7.507 6.244 1.00 6.13 O ATOM 0 HA PRO A 24 -14.188 7.154 4.011 1.00 4.96 H new ATOM 0 HB2 PRO A 24 -16.702 7.523 5.347 1.00 5.41 H new ATOM 0 HB3 PRO A 24 -16.469 7.641 3.615 1.00 5.41 H new ATOM 0 HG2 PRO A 24 -17.487 5.345 5.233 1.00 5.26 H new ATOM 0 HG3 PRO A 24 -17.937 5.847 3.616 1.00 5.26 H new ATOM 0 HD2 PRO A 24 -16.357 3.700 3.978 1.00 4.77 H new ATOM 0 HD3 PRO A 24 -16.082 4.774 2.620 1.00 4.77 H new TER 368 PRO A 24