USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 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 8 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -106:sc= 0.228 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= -0.0558 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -1.15 K(o=-1.2,f=-2.5) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.054 (180deg=-0.272) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.519 8.357 2.669 1.00 0.00 N ATOM 11 CA CYS A 2 6.483 7.369 2.233 1.00 0.00 C ATOM 12 C CYS A 2 6.300 6.279 3.295 1.00 0.00 C ATOM 13 O CYS A 2 7.154 6.066 4.137 1.00 0.00 O ATOM 14 CB CYS A 2 7.022 6.769 0.930 1.00 0.00 C ATOM 15 SG CYS A 2 8.475 5.745 1.283 1.00 0.00 S ATOM 0 HA CYS A 2 5.508 7.836 2.092 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.250 6.168 0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.287 7.565 0.234 1.00 0.00 H new ATOM 20 N LYS A 3 5.190 5.585 3.258 1.00 0.00 N ATOM 21 CA LYS A 3 4.942 4.500 4.258 1.00 0.00 C ATOM 22 C LYS A 3 5.644 3.205 3.818 1.00 0.00 C ATOM 23 O LYS A 3 6.130 3.102 2.704 1.00 0.00 O ATOM 24 CB LYS A 3 3.420 4.324 4.281 1.00 0.00 C ATOM 25 CG LYS A 3 2.776 5.569 4.901 1.00 0.00 C ATOM 26 CD LYS A 3 1.278 5.330 5.107 1.00 0.00 C ATOM 27 CE LYS A 3 0.699 6.426 6.008 1.00 0.00 C ATOM 28 NZ LYS A 3 0.871 5.924 7.402 1.00 0.00 N ATOM 0 H LYS A 3 4.443 5.723 2.577 1.00 0.00 H new ATOM 0 HA LYS A 3 5.332 4.744 5.246 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.045 4.172 3.269 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.153 3.438 4.857 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.251 5.799 5.855 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.930 6.431 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.765 5.328 4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.115 4.351 5.558 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.223 7.371 5.863 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.352 6.606 5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.050 5.621 7.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.527 5.117 7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.256 6.683 7.999 1.00 0.00 H new ATOM 42 N GLY A 4 5.716 2.223 4.686 1.00 0.00 N ATOM 43 CA GLY A 4 6.404 0.944 4.322 1.00 0.00 C ATOM 44 C GLY A 4 5.375 -0.121 3.926 1.00 0.00 C ATOM 45 O GLY A 4 4.779 -0.057 2.869 1.00 0.00 O ATOM 0 H GLY A 4 5.329 2.252 5.629 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.094 1.117 3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.998 0.590 5.165 1.00 0.00 H new ATOM 49 N PHE A 5 5.176 -1.108 4.767 1.00 0.00 N ATOM 50 CA PHE A 5 4.197 -2.193 4.448 1.00 0.00 C ATOM 51 C PHE A 5 3.186 -2.347 5.594 1.00 0.00 C ATOM 52 O PHE A 5 3.507 -2.141 6.749 1.00 0.00 O ATOM 53 CB PHE A 5 5.050 -3.458 4.297 1.00 0.00 C ATOM 54 CG PHE A 5 4.157 -4.662 4.096 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.565 -4.899 2.850 1.00 0.00 C ATOM 56 CD2 PHE A 5 3.921 -5.541 5.161 1.00 0.00 C ATOM 57 CE1 PHE A 5 2.737 -6.013 2.669 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.092 -6.655 4.978 1.00 0.00 C ATOM 59 CZ PHE A 5 2.501 -6.891 3.732 1.00 0.00 C ATOM 0 H PHE A 5 5.652 -1.208 5.664 1.00 0.00 H new ATOM 0 HA PHE A 5 3.619 -1.984 3.548 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.727 -3.351 3.449 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.669 -3.598 5.183 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.747 -4.222 2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.378 -5.360 6.123 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.280 -6.195 1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.909 -7.332 5.799 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.863 -7.751 3.591 1.00 0.00 H new ATOM 69 N GLY A 6 1.964 -2.705 5.274 1.00 0.00 N ATOM 70 CA GLY A 6 0.919 -2.870 6.332 1.00 0.00 C ATOM 71 C GLY A 6 0.513 -1.498 6.895 1.00 0.00 C ATOM 72 O GLY A 6 -0.139 -1.413 7.918 1.00 0.00 O ATOM 0 H GLY A 6 1.646 -2.890 4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.046 -3.373 5.916 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.300 -3.502 7.134 1.00 0.00 H new ATOM 76 N ASP A 7 0.893 -0.426 6.237 1.00 0.00 N ATOM 77 CA ASP A 7 0.532 0.937 6.730 1.00 0.00 C ATOM 78 C ASP A 7 -0.798 1.391 6.120 1.00 0.00 C ATOM 79 O ASP A 7 -1.084 1.121 4.969 1.00 0.00 O ATOM 80 CB ASP A 7 1.674 1.841 6.257 1.00 0.00 C ATOM 81 CG ASP A 7 2.586 2.179 7.438 1.00 0.00 C ATOM 82 OD1 ASP A 7 3.363 1.321 7.827 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.495 3.291 7.932 1.00 0.00 O ATOM 0 H ASP A 7 1.440 -0.440 5.376 1.00 0.00 H new ATOM 0 HA ASP A 7 0.407 0.964 7.813 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.246 1.342 5.475 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.271 2.756 5.823 1.00 0.00 H new ATOM 88 N SER A 8 -1.610 2.084 6.882 1.00 0.00 N ATOM 89 CA SER A 8 -2.924 2.564 6.347 1.00 0.00 C ATOM 90 C SER A 8 -2.698 3.514 5.162 1.00 0.00 C ATOM 91 O SER A 8 -2.088 4.558 5.300 1.00 0.00 O ATOM 92 CB SER A 8 -3.588 3.304 7.513 1.00 0.00 C ATOM 93 OG SER A 8 -4.674 4.086 7.025 1.00 0.00 O ATOM 0 H SER A 8 -1.420 2.338 7.851 1.00 0.00 H new ATOM 0 HA SER A 8 -3.544 1.745 5.984 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.945 2.589 8.254 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.861 3.944 8.012 1.00 0.00 H new ATOM 0 HG SER A 8 -5.099 4.558 7.772 1.00 0.00 H new ATOM 99 N CYS A 9 -3.187 3.155 4.001 1.00 0.00 N ATOM 100 CA CYS A 9 -3.007 4.031 2.802 1.00 0.00 C ATOM 101 C CYS A 9 -4.219 3.916 1.870 1.00 0.00 C ATOM 102 O CYS A 9 -4.883 2.895 1.821 1.00 0.00 O ATOM 103 CB CYS A 9 -1.736 3.515 2.115 1.00 0.00 C ATOM 104 SG CYS A 9 -2.075 1.947 1.275 1.00 0.00 S ATOM 0 H CYS A 9 -3.704 2.292 3.831 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.920 5.084 3.070 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.377 4.252 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.945 3.378 2.852 1.00 0.00 H new ATOM 109 N THR A 10 -4.512 4.957 1.132 1.00 0.00 N ATOM 110 CA THR A 10 -5.683 4.919 0.200 1.00 0.00 C ATOM 111 C THR A 10 -5.285 4.252 -1.125 1.00 0.00 C ATOM 112 O THR A 10 -4.274 4.599 -1.708 1.00 0.00 O ATOM 113 CB THR A 10 -6.062 6.386 -0.036 1.00 0.00 C ATOM 114 OG1 THR A 10 -6.244 7.043 1.215 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.359 6.461 -0.847 1.00 0.00 C ATOM 0 H THR A 10 -3.991 5.834 1.134 1.00 0.00 H new ATOM 0 HA THR A 10 -6.514 4.346 0.612 1.00 0.00 H new ATOM 0 HB THR A 10 -5.261 6.877 -0.589 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.484 7.980 1.060 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.625 7.505 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.217 5.966 -1.808 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.160 5.965 -0.299 1.00 0.00 H new ATOM 123 N PRO A 11 -6.100 3.320 -1.563 1.00 0.00 N ATOM 124 CA PRO A 11 -5.826 2.612 -2.840 1.00 0.00 C ATOM 125 C PRO A 11 -6.079 3.551 -4.023 1.00 0.00 C ATOM 126 O PRO A 11 -7.115 4.182 -4.116 1.00 0.00 O ATOM 127 CB PRO A 11 -6.813 1.450 -2.831 1.00 0.00 C ATOM 128 CG PRO A 11 -7.929 1.895 -1.940 1.00 0.00 C ATOM 129 CD PRO A 11 -7.336 2.840 -0.926 1.00 0.00 C ATOM 0 HA PRO A 11 -4.795 2.273 -2.936 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.174 1.231 -3.836 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.347 0.539 -2.455 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.709 2.390 -2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.392 1.041 -1.446 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.015 3.663 -0.703 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.128 2.334 0.017 1.00 0.00 H new ATOM 137 N GLY A 12 -5.126 3.663 -4.910 1.00 0.00 N ATOM 138 CA GLY A 12 -5.283 4.578 -6.076 1.00 0.00 C ATOM 139 C GLY A 12 -4.477 5.855 -5.815 1.00 0.00 C ATOM 140 O GLY A 12 -4.033 6.515 -6.734 1.00 0.00 O ATOM 0 H GLY A 12 -4.241 3.157 -4.876 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.934 4.091 -6.987 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.335 4.820 -6.227 1.00 0.00 H new ATOM 144 N LYS A 13 -4.282 6.201 -4.561 1.00 0.00 N ATOM 145 CA LYS A 13 -3.500 7.428 -4.228 1.00 0.00 C ATOM 146 C LYS A 13 -2.009 7.096 -4.057 1.00 0.00 C ATOM 147 O LYS A 13 -1.165 7.967 -4.152 1.00 0.00 O ATOM 148 CB LYS A 13 -4.091 7.925 -2.905 1.00 0.00 C ATOM 149 CG LYS A 13 -4.112 9.456 -2.891 1.00 0.00 C ATOM 150 CD LYS A 13 -5.354 9.941 -2.143 1.00 0.00 C ATOM 151 CE LYS A 13 -5.324 11.468 -2.034 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.204 11.796 -0.876 1.00 0.00 N ATOM 0 H LYS A 13 -4.633 5.682 -3.756 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.563 8.177 -5.017 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.102 7.537 -2.779 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.500 7.552 -2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.212 9.838 -2.410 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.116 9.840 -3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.255 9.621 -2.667 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.389 9.496 -1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.309 11.831 -1.872 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.688 11.935 -2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.231 12.827 -0.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.166 11.445 -1.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.830 11.345 -0.017 1.00 0.00 H new ATOM 166 N ASN A 14 -1.683 5.845 -3.802 1.00 0.00 N ATOM 167 CA ASN A 14 -0.251 5.440 -3.618 1.00 0.00 C ATOM 168 C ASN A 14 0.398 6.248 -2.484 1.00 0.00 C ATOM 169 O ASN A 14 1.300 7.038 -2.703 1.00 0.00 O ATOM 170 CB ASN A 14 0.434 5.725 -4.962 1.00 0.00 C ATOM 171 CG ASN A 14 1.821 5.075 -4.980 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.826 5.761 -4.992 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.924 3.773 -4.980 1.00 0.00 N ATOM 0 H ASN A 14 -2.356 5.083 -3.713 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.159 4.390 -3.340 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.172 5.336 -5.780 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.523 6.800 -5.115 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.845 3.334 -4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.084 3.195 -4.970 1.00 0.00 H new ATOM 180 N GLU A 15 -0.055 6.048 -1.271 1.00 0.00 N ATOM 181 CA GLU A 15 0.535 6.792 -0.113 1.00 0.00 C ATOM 182 C GLU A 15 1.896 6.192 0.273 1.00 0.00 C ATOM 183 O GLU A 15 2.725 6.852 0.870 1.00 0.00 O ATOM 184 CB GLU A 15 -0.471 6.625 1.030 1.00 0.00 C ATOM 185 CG GLU A 15 -0.785 7.992 1.644 1.00 0.00 C ATOM 186 CD GLU A 15 0.442 8.510 2.402 1.00 0.00 C ATOM 187 OE1 GLU A 15 0.738 7.968 3.452 1.00 0.00 O ATOM 188 OE2 GLU A 15 1.065 9.439 1.917 1.00 0.00 O ATOM 0 H GLU A 15 -0.807 5.402 -1.032 1.00 0.00 H new ATOM 0 HA GLU A 15 0.709 7.842 -0.349 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.386 6.164 0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.065 5.958 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.066 8.697 0.862 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.636 7.911 2.321 1.00 0.00 H new ATOM 195 N CYS A 16 2.129 4.945 -0.067 1.00 0.00 N ATOM 196 CA CYS A 16 3.434 4.297 0.273 1.00 0.00 C ATOM 197 C CYS A 16 4.494 4.637 -0.785 1.00 0.00 C ATOM 198 O CYS A 16 4.238 5.372 -1.721 1.00 0.00 O ATOM 199 CB CYS A 16 3.138 2.793 0.273 1.00 0.00 C ATOM 200 SG CYS A 16 3.165 2.174 1.972 1.00 0.00 S ATOM 0 H CYS A 16 1.469 4.348 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 16 3.826 4.639 1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.165 2.603 -0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.878 2.266 -0.329 1.00 0.00 H new ATOM 205 N CYS A 17 5.684 4.100 -0.642 1.00 0.00 N ATOM 206 CA CYS A 17 6.766 4.381 -1.640 1.00 0.00 C ATOM 207 C CYS A 17 6.452 3.675 -2.969 1.00 0.00 C ATOM 208 O CYS A 17 5.498 2.920 -3.056 1.00 0.00 O ATOM 209 CB CYS A 17 8.046 3.814 -1.013 1.00 0.00 C ATOM 210 SG CYS A 17 9.140 5.177 -0.539 1.00 0.00 S ATOM 0 H CYS A 17 5.952 3.480 0.122 1.00 0.00 H new ATOM 0 HA CYS A 17 6.862 5.444 -1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.799 3.211 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.551 3.158 -1.722 1.00 0.00 H new ATOM 215 N PRO A 18 7.264 3.939 -3.972 1.00 0.00 N ATOM 216 CA PRO A 18 7.054 3.317 -5.305 1.00 0.00 C ATOM 217 C PRO A 18 7.519 1.852 -5.312 1.00 0.00 C ATOM 218 O PRO A 18 8.232 1.412 -6.196 1.00 0.00 O ATOM 219 CB PRO A 18 7.901 4.175 -6.239 1.00 0.00 C ATOM 220 CG PRO A 18 8.966 4.772 -5.372 1.00 0.00 C ATOM 221 CD PRO A 18 8.431 4.833 -3.962 1.00 0.00 C ATOM 0 HA PRO A 18 6.005 3.288 -5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.336 3.575 -7.038 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.300 4.951 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.873 4.169 -5.411 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.231 5.769 -5.724 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.178 4.503 -3.240 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.150 5.850 -3.688 1.00 0.00 H new ATOM 229 N ASN A 19 7.093 1.099 -4.336 1.00 0.00 N ATOM 230 CA ASN A 19 7.461 -0.343 -4.257 1.00 0.00 C ATOM 231 C ASN A 19 6.323 -1.131 -3.589 1.00 0.00 C ATOM 232 O ASN A 19 6.516 -2.240 -3.128 1.00 0.00 O ATOM 233 CB ASN A 19 8.733 -0.384 -3.405 1.00 0.00 C ATOM 234 CG ASN A 19 9.866 -1.022 -4.213 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.595 -0.335 -4.903 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.046 -2.314 -4.160 1.00 0.00 N ATOM 0 H ASN A 19 6.496 1.428 -3.577 1.00 0.00 H new ATOM 0 HA ASN A 19 7.625 -0.790 -5.237 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.012 0.625 -3.100 1.00 0.00 H new ATOM 0 HB3 ASN A 19 8.555 -0.955 -2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.798 -2.747 -4.697 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.435 -2.891 -3.582 1.00 0.00 H new ATOM 243 N TYR A 20 5.135 -0.560 -3.534 1.00 0.00 N ATOM 244 CA TYR A 20 3.982 -1.269 -2.895 1.00 0.00 C ATOM 245 C TYR A 20 2.687 -0.979 -3.666 1.00 0.00 C ATOM 246 O TYR A 20 2.647 -0.136 -4.543 1.00 0.00 O ATOM 247 CB TYR A 20 3.886 -0.696 -1.476 1.00 0.00 C ATOM 248 CG TYR A 20 5.042 -1.188 -0.634 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.025 -2.486 -0.106 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.131 -0.344 -0.381 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.095 -2.937 0.676 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.200 -0.797 0.399 1.00 0.00 C ATOM 253 CZ TYR A 20 7.182 -2.094 0.928 1.00 0.00 C ATOM 254 OH TYR A 20 8.238 -2.540 1.698 1.00 0.00 O ATOM 0 H TYR A 20 4.920 0.365 -3.905 1.00 0.00 H new ATOM 0 HA TYR A 20 4.124 -2.350 -2.891 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.893 0.393 -1.515 1.00 0.00 H new ATOM 0 HB3 TYR A 20 2.942 -0.993 -1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.187 -3.138 -0.302 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.145 0.656 -0.788 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.081 -3.937 1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.040 -0.146 0.594 1.00 0.00 H new ATOM 0 HH TYR A 20 8.910 -1.831 1.774 1.00 0.00 H new ATOM 264 N ALA A 21 1.626 -1.671 -3.332 1.00 0.00 N ATOM 265 CA ALA A 21 0.320 -1.449 -4.021 1.00 0.00 C ATOM 266 C ALA A 21 -0.804 -1.375 -2.981 1.00 0.00 C ATOM 267 O ALA A 21 -1.198 -2.375 -2.409 1.00 0.00 O ATOM 268 CB ALA A 21 0.138 -2.667 -4.929 1.00 0.00 C ATOM 0 H ALA A 21 1.610 -2.386 -2.605 1.00 0.00 H new ATOM 0 HA ALA A 21 0.297 -0.518 -4.588 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.803 -2.579 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.963 -2.718 -5.639 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.124 -3.573 -4.324 1.00 0.00 H new ATOM 274 N CYS A 22 -1.318 -0.195 -2.726 1.00 0.00 N ATOM 275 CA CYS A 22 -2.414 -0.049 -1.715 1.00 0.00 C ATOM 276 C CYS A 22 -3.664 -0.816 -2.166 1.00 0.00 C ATOM 277 O CYS A 22 -4.222 -0.551 -3.216 1.00 0.00 O ATOM 278 CB CYS A 22 -2.697 1.454 -1.645 1.00 0.00 C ATOM 279 SG CYS A 22 -1.441 2.257 -0.618 1.00 0.00 S ATOM 0 H CYS A 22 -1.026 0.673 -3.174 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.132 -0.454 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.692 1.883 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.689 1.629 -1.229 1.00 0.00 H new ATOM 284 N SER A 23 -4.102 -1.767 -1.378 1.00 0.00 N ATOM 285 CA SER A 23 -5.311 -2.565 -1.751 1.00 0.00 C ATOM 286 C SER A 23 -6.581 -1.921 -1.180 1.00 0.00 C ATOM 287 O SER A 23 -6.532 -1.162 -0.228 1.00 0.00 O ATOM 288 CB SER A 23 -5.082 -3.943 -1.125 1.00 0.00 C ATOM 289 OG SER A 23 -6.122 -4.826 -1.528 1.00 0.00 O ATOM 0 H SER A 23 -3.673 -2.026 -0.490 1.00 0.00 H new ATOM 0 HA SER A 23 -5.447 -2.621 -2.831 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.114 -4.338 -1.434 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.060 -3.861 -0.038 1.00 0.00 H new ATOM 0 HG SER A 23 -5.975 -5.709 -1.129 1.00 0.00 H new ATOM 295 N SER A 24 -7.720 -2.227 -1.753 1.00 0.00 N ATOM 296 CA SER A 24 -9.002 -1.648 -1.248 1.00 0.00 C ATOM 297 C SER A 24 -9.554 -2.516 -0.113 1.00 0.00 C ATOM 298 O SER A 24 -9.992 -2.015 0.906 1.00 0.00 O ATOM 299 CB SER A 24 -9.955 -1.655 -2.447 1.00 0.00 C ATOM 300 OG SER A 24 -10.055 -2.974 -2.972 1.00 0.00 O ATOM 0 H SER A 24 -7.816 -2.855 -2.551 1.00 0.00 H new ATOM 0 HA SER A 24 -8.871 -0.642 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 24 -10.939 -1.298 -2.144 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.592 -0.973 -3.216 1.00 0.00 H new ATOM 0 HG SER A 24 -10.667 -2.976 -3.738 1.00 0.00 H new ATOM 306 N LYS A 25 -9.528 -3.814 -0.283 1.00 0.00 N ATOM 307 CA LYS A 25 -10.042 -4.732 0.781 1.00 0.00 C ATOM 308 C LYS A 25 -9.140 -4.664 2.019 1.00 0.00 C ATOM 309 O LYS A 25 -9.612 -4.593 3.138 1.00 0.00 O ATOM 310 CB LYS A 25 -9.998 -6.133 0.162 1.00 0.00 C ATOM 311 CG LYS A 25 -11.399 -6.527 -0.313 1.00 0.00 C ATOM 312 CD LYS A 25 -11.339 -7.884 -1.021 1.00 0.00 C ATOM 313 CE LYS A 25 -11.258 -9.005 0.023 1.00 0.00 C ATOM 314 NZ LYS A 25 -9.892 -9.583 -0.127 1.00 0.00 N ATOM 0 H LYS A 25 -9.171 -4.280 -1.117 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.048 -4.463 1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.301 -6.150 -0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.635 -6.854 0.894 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -12.081 -6.578 0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -11.791 -5.769 -0.991 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.221 -8.019 -1.646 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.472 -7.924 -1.680 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.413 -8.617 1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.026 -9.759 -0.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.765 -10.356 0.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.775 -9.952 -1.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.181 -8.845 0.050 1.00 0.00 H new ATOM 328 N HIS A 26 -7.848 -4.674 1.818 1.00 0.00 N ATOM 329 CA HIS A 26 -6.899 -4.600 2.972 1.00 0.00 C ATOM 330 C HIS A 26 -6.798 -3.155 3.476 1.00 0.00 C ATOM 331 O HIS A 26 -6.631 -2.913 4.656 1.00 0.00 O ATOM 332 CB HIS A 26 -5.556 -5.076 2.414 1.00 0.00 C ATOM 333 CG HIS A 26 -5.528 -6.583 2.372 1.00 0.00 C ATOM 334 ND1 HIS A 26 -4.364 -7.292 2.118 1.00 0.00 N ATOM 335 CD2 HIS A 26 -6.510 -7.528 2.548 1.00 0.00 C ATOM 336 CE1 HIS A 26 -4.672 -8.602 2.148 1.00 0.00 C ATOM 337 NE2 HIS A 26 -5.967 -8.801 2.407 1.00 0.00 N ATOM 0 H HIS A 26 -7.406 -4.730 0.900 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.222 -5.208 3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.403 -4.672 1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.741 -4.705 3.035 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -7.547 -7.315 2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.959 -9.396 1.983 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.453 -9.694 2.485 1.00 0.00 H new ATOM 345 N LYS A 27 -6.909 -2.200 2.580 1.00 0.00 N ATOM 346 CA LYS A 27 -6.835 -0.752 2.968 1.00 0.00 C ATOM 347 C LYS A 27 -5.439 -0.365 3.491 1.00 0.00 C ATOM 348 O LYS A 27 -5.260 0.709 4.035 1.00 0.00 O ATOM 349 CB LYS A 27 -7.899 -0.568 4.059 1.00 0.00 C ATOM 350 CG LYS A 27 -8.737 0.678 3.760 1.00 0.00 C ATOM 351 CD LYS A 27 -8.134 1.891 4.474 1.00 0.00 C ATOM 352 CE LYS A 27 -7.662 2.915 3.437 1.00 0.00 C ATOM 353 NZ LYS A 27 -6.686 3.778 4.161 1.00 0.00 N ATOM 0 H LYS A 27 -7.050 -2.365 1.583 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.013 -0.107 2.108 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.542 -1.447 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.421 -0.471 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.770 0.856 2.685 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.765 0.524 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.874 2.342 5.135 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.297 1.579 5.099 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.196 2.425 2.582 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.497 3.501 3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.319 4.505 3.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.159 4.237 4.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.899 3.195 4.509 1.00 0.00 H new ATOM 367 N TRP A 28 -4.443 -1.207 3.316 1.00 0.00 N ATOM 368 CA TRP A 28 -3.071 -0.840 3.794 1.00 0.00 C ATOM 369 C TRP A 28 -2.039 -1.053 2.679 1.00 0.00 C ATOM 370 O TRP A 28 -2.384 -1.372 1.555 1.00 0.00 O ATOM 371 CB TRP A 28 -2.781 -1.724 5.024 1.00 0.00 C ATOM 372 CG TRP A 28 -2.821 -3.189 4.692 1.00 0.00 C ATOM 373 CD1 TRP A 28 -2.103 -3.799 3.717 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.590 -4.239 5.346 1.00 0.00 C ATOM 375 NE1 TRP A 28 -2.392 -5.152 3.730 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.303 -5.471 4.715 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.505 -4.240 6.414 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.901 -6.663 5.129 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -5.108 -5.436 6.833 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.807 -6.645 6.193 1.00 0.00 C ATOM 0 H TRP A 28 -4.521 -2.120 2.869 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.011 0.213 4.067 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.801 -1.471 5.428 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.512 -1.510 5.804 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -1.418 -3.309 3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.981 -5.831 3.089 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.745 -3.314 6.915 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.665 -7.592 4.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.809 -5.424 7.655 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.274 -7.562 6.521 1.00 0.00 H new ATOM 391 N CYS A 29 -0.777 -0.858 2.975 1.00 0.00 N ATOM 392 CA CYS A 29 0.278 -1.026 1.928 1.00 0.00 C ATOM 393 C CYS A 29 0.593 -2.506 1.693 1.00 0.00 C ATOM 394 O CYS A 29 0.958 -3.229 2.601 1.00 0.00 O ATOM 395 CB CYS A 29 1.509 -0.300 2.473 1.00 0.00 C ATOM 396 SG CYS A 29 1.292 1.486 2.281 1.00 0.00 S ATOM 0 H CYS A 29 -0.432 -0.590 3.897 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.046 -0.623 0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.655 -0.548 3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.402 -0.628 1.941 1.00 0.00 H new ATOM 401 N LYS A 30 0.466 -2.952 0.468 1.00 0.00 N ATOM 402 CA LYS A 30 0.767 -4.375 0.138 1.00 0.00 C ATOM 403 C LYS A 30 1.923 -4.433 -0.863 1.00 0.00 C ATOM 404 O LYS A 30 2.205 -3.472 -1.548 1.00 0.00 O ATOM 405 CB LYS A 30 -0.518 -4.917 -0.489 1.00 0.00 C ATOM 406 CG LYS A 30 -1.345 -5.627 0.582 1.00 0.00 C ATOM 407 CD LYS A 30 -1.363 -7.135 0.308 1.00 0.00 C ATOM 408 CE LYS A 30 -2.577 -7.488 -0.559 1.00 0.00 C ATOM 409 NZ LYS A 30 -2.048 -7.617 -1.948 1.00 0.00 N ATOM 0 H LYS A 30 0.164 -2.384 -0.323 1.00 0.00 H new ATOM 0 HA LYS A 30 1.064 -4.957 1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.094 -4.102 -0.928 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.278 -5.608 -1.297 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.924 -5.432 1.568 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.363 -5.237 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.444 -7.434 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.403 -7.685 1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.040 -8.417 -0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.341 -6.713 -0.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.737 -8.127 -2.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.886 -6.670 -2.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.151 -8.143 -1.930 1.00 0.00 H new ATOM 423 N VAL A 31 2.595 -5.550 -0.961 1.00 0.00 N ATOM 424 CA VAL A 31 3.730 -5.651 -1.931 1.00 0.00 C ATOM 425 C VAL A 31 3.212 -6.147 -3.286 1.00 0.00 C ATOM 426 O VAL A 31 2.201 -6.820 -3.367 1.00 0.00 O ATOM 427 CB VAL A 31 4.719 -6.648 -1.333 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.096 -6.462 -1.975 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.840 -6.435 0.182 1.00 0.00 C ATOM 0 H VAL A 31 2.410 -6.392 -0.416 1.00 0.00 H new ATOM 0 HA VAL A 31 4.206 -4.685 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 31 4.354 -7.657 -1.527 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.798 -7.176 -1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.022 -6.629 -3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.450 -5.448 -1.789 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.549 -7.153 0.595 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.192 -5.423 0.380 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.865 -6.578 0.649 1.00 0.00 H new