USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 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 Set 1.1: A 23 SER OG : rot 180:sc= 0.0119 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 154:sc= 0.0125 (180deg=0) USER MOD Set 2.2: A 24 ASN : amide:sc= 0.0126 X(o=0.025,f=-0.0075) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0.0365 K(o=0.037,f=-3.2!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.014) USER MOD Single : A 26 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.46) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.566 3.626 -2.587 1.00 0.00 N ATOM 19 CA CYS A 2 21.326 2.954 -2.956 1.00 0.00 C ATOM 20 C CYS A 2 21.503 1.435 -3.094 1.00 0.00 C ATOM 21 O CYS A 2 22.595 0.945 -3.388 1.00 0.00 O ATOM 22 CB CYS A 2 20.787 3.582 -4.247 1.00 0.00 C ATOM 23 SG CYS A 2 21.794 3.327 -5.733 1.00 0.00 S ATOM 0 HA CYS A 2 20.601 3.094 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.790 3.182 -4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.675 4.654 -4.087 1.00 0.00 H new ATOM 28 N LYS A 3 20.403 0.704 -2.873 1.00 0.00 N ATOM 29 CA LYS A 3 20.337 -0.750 -2.942 1.00 0.00 C ATOM 30 C LYS A 3 20.109 -1.213 -4.384 1.00 0.00 C ATOM 31 O LYS A 3 19.182 -0.754 -5.051 1.00 0.00 O ATOM 32 CB LYS A 3 19.207 -1.248 -2.027 1.00 0.00 C ATOM 33 CG LYS A 3 19.531 -1.184 -0.525 1.00 0.00 C ATOM 34 CD LYS A 3 20.743 -2.035 -0.120 1.00 0.00 C ATOM 35 CE LYS A 3 20.833 -2.140 1.403 1.00 0.00 C ATOM 36 NZ LYS A 3 21.977 -2.971 1.813 1.00 0.00 N ATOM 0 H LYS A 3 19.507 1.129 -2.634 1.00 0.00 H new ATOM 0 HA LYS A 3 21.285 -1.170 -2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 3 18.313 -0.655 -2.219 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.969 -2.278 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.717 -0.147 -0.246 1.00 0.00 H new ATOM 0 HG3 LYS A 3 18.660 -1.515 0.040 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.659 -3.031 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 3 21.656 -1.590 -0.515 1.00 0.00 H new ATOM 0 HE2 LYS A 3 20.931 -1.143 1.834 1.00 0.00 H new ATOM 0 HE3 LYS A 3 19.910 -2.567 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 22.013 -3.024 2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.869 -3.928 1.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 22.858 -2.548 1.457 1.00 0.00 H new ATOM 50 N GLY A 4 20.954 -2.143 -4.848 1.00 0.00 N ATOM 51 CA GLY A 4 20.890 -2.716 -6.185 1.00 0.00 C ATOM 52 C GLY A 4 19.771 -3.751 -6.325 1.00 0.00 C ATOM 53 O GLY A 4 19.011 -4.004 -5.391 1.00 0.00 O ATOM 0 H GLY A 4 21.716 -2.522 -4.286 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.736 -1.918 -6.912 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.845 -3.184 -6.423 1.00 0.00 H new ATOM 57 N PHE A 5 19.675 -4.332 -7.525 1.00 0.00 N ATOM 58 CA PHE A 5 18.663 -5.272 -7.947 1.00 0.00 C ATOM 59 C PHE A 5 18.717 -6.560 -7.116 1.00 0.00 C ATOM 60 O PHE A 5 19.743 -7.242 -7.081 1.00 0.00 O ATOM 61 CB PHE A 5 18.939 -5.519 -9.435 1.00 0.00 C ATOM 62 CG PHE A 5 17.939 -6.339 -10.217 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.624 -6.549 -9.756 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.341 -6.865 -11.459 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.724 -7.300 -10.525 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.439 -7.606 -12.233 1.00 0.00 C ATOM 67 CZ PHE A 5 16.136 -7.820 -11.760 1.00 0.00 C ATOM 0 H PHE A 5 20.350 -4.138 -8.265 1.00 0.00 H new ATOM 0 HA PHE A 5 17.655 -4.887 -7.797 1.00 0.00 H new ATOM 0 HB2 PHE A 5 19.029 -4.549 -9.923 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.909 -6.009 -9.518 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.310 -6.132 -8.811 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.346 -6.697 -11.816 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.720 -7.477 -10.168 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.745 -8.010 -13.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.441 -8.393 -12.355 1.00 0.00 H new ATOM 77 N GLY A 6 17.601 -6.873 -6.445 1.00 0.00 N ATOM 78 CA GLY A 6 17.428 -8.062 -5.625 1.00 0.00 C ATOM 79 C GLY A 6 18.007 -7.907 -4.216 1.00 0.00 C ATOM 80 O GLY A 6 18.501 -8.887 -3.658 1.00 0.00 O ATOM 0 H GLY A 6 16.771 -6.281 -6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.366 -8.294 -5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.906 -8.909 -6.117 1.00 0.00 H new ATOM 84 N LYS A 7 17.916 -6.697 -3.642 1.00 0.00 N ATOM 85 CA LYS A 7 18.323 -6.381 -2.277 1.00 0.00 C ATOM 86 C LYS A 7 17.089 -6.015 -1.451 1.00 0.00 C ATOM 87 O LYS A 7 16.297 -5.166 -1.861 1.00 0.00 O ATOM 88 CB LYS A 7 19.306 -5.205 -2.284 1.00 0.00 C ATOM 89 CG LYS A 7 20.675 -5.492 -2.927 1.00 0.00 C ATOM 90 CD LYS A 7 21.551 -6.487 -2.151 1.00 0.00 C ATOM 91 CE LYS A 7 21.900 -5.968 -0.752 1.00 0.00 C ATOM 92 NZ LYS A 7 22.805 -6.888 -0.045 1.00 0.00 N ATOM 0 H LYS A 7 17.543 -5.888 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 7 18.812 -7.250 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 7 18.844 -4.370 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.467 -4.882 -1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.515 -5.878 -3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.218 -4.552 -3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.029 -7.440 -2.065 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.469 -6.675 -2.708 1.00 0.00 H new ATOM 0 HE2 LYS A 7 22.368 -4.987 -0.833 1.00 0.00 H new ATOM 0 HE3 LYS A 7 20.986 -5.838 -0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.021 -6.506 0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 22.348 -7.817 0.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.687 -6.992 -0.586 1.00 0.00 H new ATOM 106 N SER A 8 16.954 -6.652 -0.280 1.00 0.00 N ATOM 107 CA SER A 8 15.854 -6.453 0.657 1.00 0.00 C ATOM 108 C SER A 8 15.815 -4.999 1.135 1.00 0.00 C ATOM 109 O SER A 8 16.771 -4.514 1.744 1.00 0.00 O ATOM 110 CB SER A 8 15.996 -7.416 1.840 1.00 0.00 C ATOM 111 OG SER A 8 15.874 -8.757 1.412 1.00 0.00 O ATOM 0 H SER A 8 17.632 -7.341 0.046 1.00 0.00 H new ATOM 0 HA SER A 8 14.912 -6.665 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 8 16.963 -7.269 2.320 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.233 -7.197 2.587 1.00 0.00 H new ATOM 0 HG SER A 8 15.969 -9.356 2.182 1.00 0.00 H new ATOM 117 N CYS A 9 14.715 -4.307 0.809 1.00 0.00 N ATOM 118 CA CYS A 9 14.568 -2.868 0.997 1.00 0.00 C ATOM 119 C CYS A 9 13.980 -2.499 2.363 1.00 0.00 C ATOM 120 O CYS A 9 13.440 -3.335 3.090 1.00 0.00 O ATOM 121 CB CYS A 9 13.667 -2.302 -0.107 1.00 0.00 C ATOM 122 SG CYS A 9 11.906 -2.692 0.101 1.00 0.00 S ATOM 0 H CYS A 9 13.890 -4.745 0.400 1.00 0.00 H new ATOM 0 HA CYS A 9 15.567 -2.436 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.787 -1.219 -0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.003 -2.689 -1.069 1.00 0.00 H new ATOM 127 N VAL A 10 14.029 -1.191 2.633 1.00 0.00 N ATOM 128 CA VAL A 10 13.145 -0.496 3.560 1.00 0.00 C ATOM 129 C VAL A 10 11.777 -0.345 2.870 1.00 0.00 C ATOM 130 O VAL A 10 11.748 0.132 1.733 1.00 0.00 O ATOM 131 CB VAL A 10 13.733 0.894 3.890 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.728 1.801 4.622 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.000 0.763 4.750 1.00 0.00 C ATOM 0 H VAL A 10 14.710 -0.570 2.195 1.00 0.00 H new ATOM 0 HA VAL A 10 13.040 -1.053 4.491 1.00 0.00 H new ATOM 0 HB VAL A 10 13.977 1.355 2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.192 2.765 4.830 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.848 1.949 3.996 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.430 1.332 5.560 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.395 1.755 4.969 1.00 0.00 H new ATOM 0 HG22 VAL A 10 14.755 0.256 5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.749 0.185 4.209 1.00 0.00 H new ATOM 143 N PRO A 11 10.651 -0.692 3.529 1.00 0.00 N ATOM 144 CA PRO A 11 9.312 -0.425 3.018 1.00 0.00 C ATOM 145 C PRO A 11 9.048 1.089 3.014 1.00 0.00 C ATOM 146 O PRO A 11 8.795 1.707 4.048 1.00 0.00 O ATOM 147 CB PRO A 11 8.356 -1.216 3.914 1.00 0.00 C ATOM 148 CG PRO A 11 9.103 -1.311 5.244 1.00 0.00 C ATOM 149 CD PRO A 11 10.574 -1.345 4.829 1.00 0.00 C ATOM 0 HA PRO A 11 9.177 -0.741 1.984 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.399 -0.706 4.027 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.145 -2.203 3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.887 -0.457 5.887 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.822 -2.206 5.798 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.196 -0.828 5.560 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.937 -2.371 4.770 1.00 0.00 H new ATOM 157 N GLY A 12 9.169 1.665 1.815 1.00 0.00 N ATOM 158 CA GLY A 12 9.231 3.085 1.524 1.00 0.00 C ATOM 159 C GLY A 12 9.753 3.266 0.094 1.00 0.00 C ATOM 160 O GLY A 12 9.425 4.258 -0.555 1.00 0.00 O ATOM 0 H GLY A 12 9.230 1.103 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.244 3.536 1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.887 3.589 2.234 1.00 0.00 H new ATOM 164 N LYS A 13 10.554 2.289 -0.380 1.00 0.00 N ATOM 165 CA LYS A 13 11.194 2.196 -1.688 1.00 0.00 C ATOM 166 C LYS A 13 12.296 3.250 -1.854 1.00 0.00 C ATOM 167 O LYS A 13 12.827 3.428 -2.952 1.00 0.00 O ATOM 168 CB LYS A 13 10.171 2.210 -2.848 1.00 0.00 C ATOM 169 CG LYS A 13 8.865 1.439 -2.578 1.00 0.00 C ATOM 170 CD LYS A 13 8.044 1.270 -3.859 1.00 0.00 C ATOM 171 CE LYS A 13 6.709 0.592 -3.545 1.00 0.00 C ATOM 172 NZ LYS A 13 5.936 0.337 -4.771 1.00 0.00 N ATOM 0 H LYS A 13 10.782 1.481 0.200 1.00 0.00 H new ATOM 0 HA LYS A 13 11.683 1.223 -1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.922 3.246 -3.079 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.645 1.790 -3.735 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.098 0.459 -2.161 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.274 1.970 -1.832 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.867 2.243 -4.317 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.602 0.674 -4.581 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.890 -0.349 -3.025 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.128 1.222 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.296 -0.468 -4.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.379 1.181 -5.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.586 0.117 -5.552 1.00 0.00 H new ATOM 186 N ASN A 14 12.639 3.925 -0.748 1.00 0.00 N ATOM 187 CA ASN A 14 13.626 4.982 -0.669 1.00 0.00 C ATOM 188 C ASN A 14 15.042 4.467 -0.957 1.00 0.00 C ATOM 189 O ASN A 14 15.856 5.203 -1.514 1.00 0.00 O ATOM 190 CB ASN A 14 13.545 5.681 0.700 1.00 0.00 C ATOM 191 CG ASN A 14 13.774 4.736 1.885 1.00 0.00 C ATOM 192 OD1 ASN A 14 12.870 4.002 2.278 1.00 0.00 O ATOM 193 ND2 ASN A 14 14.979 4.758 2.463 1.00 0.00 N ATOM 0 H ASN A 14 12.207 3.730 0.155 1.00 0.00 H new ATOM 0 HA ASN A 14 13.400 5.714 -1.444 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.285 6.480 0.735 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.566 6.149 0.803 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.174 4.151 3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.704 5.381 2.108 1.00 0.00 H new ATOM 200 N GLU A 15 15.323 3.215 -0.562 1.00 0.00 N ATOM 201 CA GLU A 15 16.623 2.572 -0.705 1.00 0.00 C ATOM 202 C GLU A 15 16.992 2.341 -2.171 1.00 0.00 C ATOM 203 O GLU A 15 18.087 2.729 -2.569 1.00 0.00 O ATOM 204 CB GLU A 15 16.635 1.246 0.070 1.00 0.00 C ATOM 205 CG GLU A 15 16.731 1.439 1.589 1.00 0.00 C ATOM 206 CD GLU A 15 18.069 2.041 2.023 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.058 1.276 2.051 1.00 0.00 O ATOM 208 OE2 GLU A 15 18.079 3.254 2.325 1.00 0.00 O ATOM 0 H GLU A 15 14.627 2.612 -0.123 1.00 0.00 H new ATOM 0 HA GLU A 15 17.375 3.242 -0.289 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.728 0.687 -0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.477 0.642 -0.268 1.00 0.00 H new ATOM 0 HG2 GLU A 15 15.920 2.088 1.921 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.592 0.477 2.083 1.00 0.00 H new ATOM 215 N CYS A 16 16.115 1.688 -2.950 1.00 0.00 N ATOM 216 CA CYS A 16 16.425 1.161 -4.276 1.00 0.00 C ATOM 217 C CYS A 16 16.887 2.249 -5.257 1.00 0.00 C ATOM 218 O CYS A 16 16.352 3.359 -5.254 1.00 0.00 O ATOM 219 CB CYS A 16 15.206 0.412 -4.818 1.00 0.00 C ATOM 220 SG CYS A 16 14.602 -0.936 -3.767 1.00 0.00 S ATOM 0 H CYS A 16 15.152 1.511 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 16 17.265 0.474 -4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.396 1.127 -4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.455 0.004 -5.798 1.00 0.00 H new ATOM 225 N CYS A 17 17.895 1.913 -6.080 1.00 0.00 N ATOM 226 CA CYS A 17 18.552 2.811 -7.033 1.00 0.00 C ATOM 227 C CYS A 17 17.617 3.297 -8.152 1.00 0.00 C ATOM 228 O CYS A 17 16.477 2.851 -8.277 1.00 0.00 O ATOM 229 CB CYS A 17 19.776 2.110 -7.649 1.00 0.00 C ATOM 230 SG CYS A 17 21.084 1.581 -6.511 1.00 0.00 S ATOM 0 H CYS A 17 18.286 0.971 -6.097 1.00 0.00 H new ATOM 0 HA CYS A 17 18.859 3.694 -6.472 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.425 1.233 -8.193 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.218 2.784 -8.383 1.00 0.00 H new ATOM 235 N SER A 18 18.135 4.226 -8.970 1.00 0.00 N ATOM 236 CA SER A 18 17.479 4.764 -10.156 1.00 0.00 C ATOM 237 C SER A 18 17.412 3.687 -11.246 1.00 0.00 C ATOM 238 O SER A 18 18.432 3.323 -11.832 1.00 0.00 O ATOM 239 CB SER A 18 18.240 6.000 -10.656 1.00 0.00 C ATOM 240 OG SER A 18 18.194 7.038 -9.699 1.00 0.00 O ATOM 0 H SER A 18 19.057 4.634 -8.812 1.00 0.00 H new ATOM 0 HA SER A 18 16.462 5.064 -9.904 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.277 5.735 -10.863 1.00 0.00 H new ATOM 0 HB3 SER A 18 17.806 6.345 -11.595 1.00 0.00 H new ATOM 0 HG SER A 18 18.686 7.816 -10.036 1.00 0.00 H new ATOM 246 N GLY A 19 16.195 3.179 -11.483 1.00 0.00 N ATOM 247 CA GLY A 19 15.896 2.068 -12.382 1.00 0.00 C ATOM 248 C GLY A 19 15.123 0.951 -11.670 1.00 0.00 C ATOM 249 O GLY A 19 14.584 0.070 -12.338 1.00 0.00 O ATOM 0 H GLY A 19 15.359 3.551 -11.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.312 2.432 -13.228 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.826 1.667 -12.785 1.00 0.00 H new ATOM 253 N LEU A 20 15.087 0.992 -10.329 1.00 0.00 N ATOM 254 CA LEU A 20 14.508 -0.005 -9.442 1.00 0.00 C ATOM 255 C LEU A 20 13.387 0.618 -8.605 1.00 0.00 C ATOM 256 O LEU A 20 13.341 1.830 -8.385 1.00 0.00 O ATOM 257 CB LEU A 20 15.591 -0.550 -8.497 1.00 0.00 C ATOM 258 CG LEU A 20 16.791 -1.227 -9.184 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.926 -1.396 -8.171 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.417 -2.591 -9.774 1.00 0.00 C ATOM 0 H LEU A 20 15.489 1.774 -9.812 1.00 0.00 H new ATOM 0 HA LEU A 20 14.101 -0.815 -10.048 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.962 0.272 -7.885 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.129 -1.269 -7.820 1.00 0.00 H new ATOM 0 HG LEU A 20 17.112 -0.589 -10.007 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.777 -1.875 -8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.226 -0.418 -7.794 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.584 -2.015 -7.342 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.292 -3.034 -10.249 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.065 -3.247 -8.978 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.628 -2.463 -10.515 1.00 0.00 H new ATOM 272 N THR A 21 12.506 -0.258 -8.114 1.00 0.00 N ATOM 273 CA THR A 21 11.434 0.049 -7.177 1.00 0.00 C ATOM 274 C THR A 21 11.166 -1.207 -6.343 1.00 0.00 C ATOM 275 O THR A 21 11.122 -2.313 -6.887 1.00 0.00 O ATOM 276 CB THR A 21 10.187 0.546 -7.939 1.00 0.00 C ATOM 277 OG1 THR A 21 9.321 1.202 -7.038 1.00 0.00 O ATOM 278 CG2 THR A 21 9.397 -0.552 -8.667 1.00 0.00 C ATOM 0 H THR A 21 12.526 -1.244 -8.374 1.00 0.00 H new ATOM 0 HA THR A 21 11.715 0.857 -6.502 1.00 0.00 H new ATOM 0 HB THR A 21 10.563 1.217 -8.711 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.529 1.520 -7.519 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.540 -0.108 -9.173 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.040 -1.037 -9.401 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.050 -1.290 -7.944 1.00 0.00 H new ATOM 286 N CYS A 22 11.013 -1.047 -5.021 1.00 0.00 N ATOM 287 CA CYS A 22 10.817 -2.189 -4.145 1.00 0.00 C ATOM 288 C CYS A 22 9.407 -2.764 -4.287 1.00 0.00 C ATOM 289 O CYS A 22 8.418 -2.041 -4.170 1.00 0.00 O ATOM 290 CB CYS A 22 11.122 -1.851 -2.690 1.00 0.00 C ATOM 291 SG CYS A 22 11.327 -3.356 -1.714 1.00 0.00 S ATOM 0 H CYS A 22 11.022 -0.144 -4.547 1.00 0.00 H new ATOM 0 HA CYS A 22 11.528 -2.954 -4.458 1.00 0.00 H new ATOM 0 HB2 CYS A 22 12.029 -1.249 -2.634 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.314 -1.249 -2.274 1.00 0.00 H new ATOM 296 N SER A 23 9.339 -4.083 -4.509 1.00 0.00 N ATOM 297 CA SER A 23 8.119 -4.872 -4.495 1.00 0.00 C ATOM 298 C SER A 23 7.405 -4.736 -3.147 1.00 0.00 C ATOM 299 O SER A 23 8.025 -4.874 -2.094 1.00 0.00 O ATOM 300 CB SER A 23 8.490 -6.330 -4.764 1.00 0.00 C ATOM 301 OG SER A 23 7.336 -7.133 -4.885 1.00 0.00 O ATOM 0 H SER A 23 10.168 -4.643 -4.710 1.00 0.00 H new ATOM 0 HA SER A 23 7.436 -4.515 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.080 -6.396 -5.678 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.115 -6.705 -3.953 1.00 0.00 H new ATOM 0 HG SER A 23 7.600 -8.061 -5.059 1.00 0.00 H new ATOM 307 N ASN A 24 6.095 -4.473 -3.198 1.00 0.00 N ATOM 308 CA ASN A 24 5.227 -4.421 -2.026 1.00 0.00 C ATOM 309 C ASN A 24 5.075 -5.800 -1.363 1.00 0.00 C ATOM 310 O ASN A 24 4.889 -5.867 -0.148 1.00 0.00 O ATOM 311 CB ASN A 24 3.856 -3.862 -2.431 1.00 0.00 C ATOM 312 CG ASN A 24 3.960 -2.447 -3.007 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.836 -2.256 -4.216 1.00 0.00 O ATOM 314 ND2 ASN A 24 4.197 -1.454 -2.145 1.00 0.00 N ATOM 0 H ASN A 24 5.603 -4.288 -4.072 1.00 0.00 H new ATOM 0 HA ASN A 24 5.687 -3.763 -1.289 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.400 -4.521 -3.169 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.198 -3.852 -1.562 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.282 -0.495 -2.482 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.293 -1.655 -1.150 1.00 0.00 H new ATOM 321 N LYS A 25 5.134 -6.882 -2.158 1.00 0.00 N ATOM 322 CA LYS A 25 4.904 -8.253 -1.717 1.00 0.00 C ATOM 323 C LYS A 25 6.227 -8.921 -1.324 1.00 0.00 C ATOM 324 O LYS A 25 6.399 -9.278 -0.159 1.00 0.00 O ATOM 325 CB LYS A 25 4.165 -9.049 -2.812 1.00 0.00 C ATOM 326 CG LYS A 25 2.772 -8.509 -3.192 1.00 0.00 C ATOM 327 CD LYS A 25 1.803 -8.400 -2.003 1.00 0.00 C ATOM 328 CE LYS A 25 0.401 -7.975 -2.453 1.00 0.00 C ATOM 329 NZ LYS A 25 0.378 -6.592 -2.962 1.00 0.00 N ATOM 0 H LYS A 25 5.350 -6.816 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 25 4.269 -8.239 -0.831 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.786 -9.067 -3.707 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.058 -10.081 -2.478 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.886 -7.525 -3.647 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.334 -9.161 -3.947 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.745 -9.360 -1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.189 -7.678 -1.284 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.049 -8.653 -3.231 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.291 -8.064 -1.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.600 -6.323 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.753 -5.949 -2.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.965 -6.527 -3.818 1.00 0.00 H new ATOM 343 N HIS A 26 7.144 -9.095 -2.290 1.00 0.00 N ATOM 344 CA HIS A 26 8.435 -9.759 -2.109 1.00 0.00 C ATOM 345 C HIS A 26 9.344 -9.008 -1.121 1.00 0.00 C ATOM 346 O HIS A 26 10.107 -9.643 -0.394 1.00 0.00 O ATOM 347 CB HIS A 26 9.116 -9.923 -3.480 1.00 0.00 C ATOM 348 CG HIS A 26 10.236 -10.937 -3.495 1.00 0.00 C ATOM 349 ND1 HIS A 26 11.439 -10.850 -2.831 1.00 0.00 N ATOM 350 CD2 HIS A 26 10.248 -12.120 -4.186 1.00 0.00 C ATOM 351 CE1 HIS A 26 12.144 -11.960 -3.111 1.00 0.00 C ATOM 352 NE2 HIS A 26 11.463 -12.767 -3.941 1.00 0.00 N ATOM 0 H HIS A 26 6.998 -8.766 -3.244 1.00 0.00 H new ATOM 0 HA HIS A 26 8.258 -10.742 -1.672 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.365 -10.216 -4.214 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.510 -8.957 -3.796 1.00 0.00 H new ATOM 0 HD2 HIS A 26 9.452 -12.491 -4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.128 -12.174 -2.720 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.769 -13.665 -4.315 1.00 0.00 H new ATOM 360 N LYS A 27 9.254 -7.668 -1.103 1.00 0.00 N ATOM 361 CA LYS A 27 10.128 -6.753 -0.374 1.00 0.00 C ATOM 362 C LYS A 27 11.597 -6.945 -0.778 1.00 0.00 C ATOM 363 O LYS A 27 12.453 -7.250 0.053 1.00 0.00 O ATOM 364 CB LYS A 27 9.840 -6.811 1.139 1.00 0.00 C ATOM 365 CG LYS A 27 10.395 -5.579 1.878 1.00 0.00 C ATOM 366 CD LYS A 27 10.085 -5.596 3.381 1.00 0.00 C ATOM 367 CE LYS A 27 10.784 -6.756 4.095 1.00 0.00 C ATOM 368 NZ LYS A 27 10.493 -6.755 5.538 1.00 0.00 N ATOM 0 H LYS A 27 8.530 -7.175 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 27 9.905 -5.725 -0.660 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.764 -6.877 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.282 -7.715 1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.475 -5.531 1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.975 -4.676 1.435 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.400 -4.653 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.008 -5.675 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.461 -7.701 3.658 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.861 -6.684 3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.982 -7.553 5.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 10.824 -5.863 5.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.468 -6.848 5.685 1.00 0.00 H new ATOM 382 N TRP A 28 11.871 -6.724 -2.073 1.00 0.00 N ATOM 383 CA TRP A 28 13.206 -6.462 -2.599 1.00 0.00 C ATOM 384 C TRP A 28 13.133 -5.518 -3.807 1.00 0.00 C ATOM 385 O TRP A 28 12.082 -5.368 -4.430 1.00 0.00 O ATOM 386 CB TRP A 28 13.962 -7.768 -2.905 1.00 0.00 C ATOM 387 CG TRP A 28 13.591 -8.618 -4.091 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.550 -8.466 -4.943 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.291 -9.810 -4.564 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.564 -9.454 -5.900 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.619 -10.319 -5.715 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.430 -10.517 -4.122 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.055 -11.468 -6.393 1.00 0.00 C ATOM 394 CZ3 TRP A 28 15.879 -11.668 -4.795 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.194 -12.145 -5.927 1.00 0.00 C ATOM 0 H TRP A 28 11.150 -6.724 -2.794 1.00 0.00 H new ATOM 0 HA TRP A 28 13.787 -5.954 -1.829 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.015 -7.509 -3.014 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.879 -8.400 -2.021 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.812 -7.680 -4.880 1.00 0.00 H new ATOM 0 HE1 TRP A 28 11.879 -9.535 -6.652 1.00 0.00 H new ATOM 0 HE3 TRP A 28 15.966 -10.168 -3.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.522 -11.827 -7.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 16.756 -12.189 -4.440 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.543 -13.031 -6.437 1.00 0.00 H new ATOM 406 N CYS A 29 14.261 -4.879 -4.135 1.00 0.00 N ATOM 407 CA CYS A 29 14.392 -4.014 -5.301 1.00 0.00 C ATOM 408 C CYS A 29 14.222 -4.832 -6.584 1.00 0.00 C ATOM 409 O CYS A 29 14.767 -5.931 -6.694 1.00 0.00 O ATOM 410 CB CYS A 29 15.756 -3.324 -5.274 1.00 0.00 C ATOM 411 SG CYS A 29 16.096 -2.325 -3.797 1.00 0.00 S ATOM 0 H CYS A 29 15.118 -4.953 -3.587 1.00 0.00 H new ATOM 0 HA CYS A 29 13.613 -3.252 -5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.531 -4.085 -5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.837 -2.683 -6.152 1.00 0.00 H new ATOM 416 N LYS A 30 13.442 -4.304 -7.538 1.00 0.00 N ATOM 417 CA LYS A 30 13.223 -4.920 -8.843 1.00 0.00 C ATOM 418 C LYS A 30 12.955 -3.875 -9.927 1.00 0.00 C ATOM 419 O LYS A 30 12.374 -2.823 -9.666 1.00 0.00 O ATOM 420 CB LYS A 30 12.125 -5.994 -8.784 1.00 0.00 C ATOM 421 CG LYS A 30 10.770 -5.511 -8.242 1.00 0.00 C ATOM 422 CD LYS A 30 9.679 -6.583 -8.377 1.00 0.00 C ATOM 423 CE LYS A 30 10.046 -7.885 -7.653 1.00 0.00 C ATOM 424 NZ LYS A 30 8.925 -8.838 -7.647 1.00 0.00 N ATOM 0 H LYS A 30 12.941 -3.424 -7.417 1.00 0.00 H new ATOM 0 HA LYS A 30 14.146 -5.428 -9.122 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.976 -6.395 -9.787 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.476 -6.817 -8.161 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.877 -5.234 -7.193 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.464 -4.613 -8.779 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.743 -6.198 -7.973 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.509 -6.793 -9.433 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.909 -8.341 -8.139 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.339 -7.661 -6.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.210 -9.706 -7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.110 -8.412 -7.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.662 -9.071 -8.626 1.00 0.00 H new ATOM 438 N VAL A 31 13.419 -4.189 -11.144 1.00 0.00 N ATOM 439 CA VAL A 31 13.496 -3.280 -12.283 1.00 0.00 C ATOM 440 C VAL A 31 12.099 -2.837 -12.730 1.00 0.00 C ATOM 441 O VAL A 31 11.336 -3.628 -13.287 1.00 0.00 O ATOM 442 CB VAL A 31 14.303 -3.935 -13.430 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.366 -3.024 -14.668 1.00 0.00 C ATOM 444 CG2 VAL A 31 15.751 -4.241 -13.003 1.00 0.00 C ATOM 0 H VAL A 31 13.764 -5.123 -11.365 1.00 0.00 H new ATOM 0 HA VAL A 31 14.025 -2.376 -11.982 1.00 0.00 H new ATOM 0 HB VAL A 31 13.782 -4.861 -13.672 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.940 -3.516 -15.453 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.356 -2.827 -15.027 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.847 -2.082 -14.403 1.00 0.00 H new ATOM 0 HG21 VAL A 31 16.286 -4.700 -13.834 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.250 -3.315 -12.718 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.743 -4.925 -12.154 1.00 0.00 H new ATOM 454 N LEU A 32 11.802 -1.550 -12.503 1.00 0.00 N ATOM 455 CA LEU A 32 10.671 -0.848 -13.098 1.00 0.00 C ATOM 456 C LEU A 32 10.994 -0.494 -14.550 1.00 0.00 C ATOM 457 O LEU A 32 10.253 -0.863 -15.461 1.00 0.00 O ATOM 458 CB LEU A 32 10.341 0.401 -12.261 1.00 0.00 C ATOM 459 CG LEU A 32 9.082 1.166 -12.722 1.00 0.00 C ATOM 460 CD1 LEU A 32 7.801 0.323 -12.604 1.00 0.00 C ATOM 461 CD2 LEU A 32 8.933 2.446 -11.886 1.00 0.00 C ATOM 0 H LEU A 32 12.359 -0.960 -11.885 1.00 0.00 H new ATOM 0 HA LEU A 32 9.789 -1.489 -13.101 1.00 0.00 H new ATOM 0 HB2 LEU A 32 10.208 0.102 -11.221 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.194 1.079 -12.291 1.00 0.00 H new ATOM 0 HG LEU A 32 9.213 1.407 -13.777 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.947 0.910 -12.941 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.895 -0.570 -13.222 1.00 0.00 H new ATOM 0 HD13 LEU A 32 7.652 0.030 -11.565 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.045 2.990 -12.208 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.835 2.183 -10.833 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.813 3.075 -12.023 1.00 0.00 H new