USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 217 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 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.05) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 143:sc= -0.256 (180deg=-1.32!) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.8 K(o=-0.8,f=-1.5!) USER MOD Single : A 8 HIS : no HE2:sc= -4.87! C(o=-4.9!,f=-8.4!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.518 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.283 X(o=-0.28,f=-0.023) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.967 1.069 -11.834 1.00 0.00 N ATOM 2 CA LYS A 1 9.414 1.842 -10.726 1.00 0.00 C ATOM 3 C LYS A 1 8.208 1.152 -10.135 1.00 0.00 C ATOM 4 O LYS A 1 7.198 0.917 -10.810 1.00 0.00 O ATOM 5 CB LYS A 1 9.049 3.268 -11.224 1.00 0.00 C ATOM 6 CG LYS A 1 10.058 4.358 -10.785 1.00 0.00 C ATOM 7 CD LYS A 1 11.139 4.689 -11.818 1.00 0.00 C ATOM 8 CE LYS A 1 10.892 6.098 -12.374 1.00 0.00 C ATOM 9 NZ LYS A 1 10.940 7.075 -11.271 1.00 0.00 N ATOM 0 H1 LYS A 1 10.795 1.564 -12.223 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.254 0.130 -11.493 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.247 0.962 -12.576 1.00 0.00 H new ATOM 0 HA LYS A 1 10.163 1.921 -9.938 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.988 3.259 -12.312 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.059 3.531 -10.852 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.508 5.269 -10.552 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.543 4.034 -9.864 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.126 4.634 -11.359 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.122 3.958 -12.626 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.645 6.342 -13.124 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.922 6.140 -12.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.389 7.952 -11.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 9.973 7.281 -10.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.492 6.681 -10.482 1.00 0.00 H new ATOM 25 N TYR A 2 8.280 0.823 -8.859 1.00 0.00 N ATOM 26 CA TYR A 2 7.196 0.110 -8.186 1.00 0.00 C ATOM 27 C TYR A 2 6.192 1.041 -7.541 1.00 0.00 C ATOM 28 O TYR A 2 5.150 0.592 -7.036 1.00 0.00 O ATOM 29 CB TYR A 2 7.762 -0.816 -7.067 1.00 0.00 C ATOM 30 CG TYR A 2 6.732 -1.511 -6.169 1.00 0.00 C ATOM 31 CD1 TYR A 2 6.108 -2.693 -6.579 1.00 0.00 C ATOM 32 CD2 TYR A 2 6.403 -0.951 -4.930 1.00 0.00 C ATOM 33 CE1 TYR A 2 5.160 -3.303 -5.760 1.00 0.00 C ATOM 34 CE2 TYR A 2 5.456 -1.563 -4.114 1.00 0.00 C ATOM 35 CZ TYR A 2 4.836 -2.738 -4.530 1.00 0.00 C ATOM 36 OH TYR A 2 3.903 -3.338 -3.731 1.00 0.00 O ATOM 0 H TYR A 2 9.078 1.036 -8.261 1.00 0.00 H new ATOM 0 HA TYR A 2 6.695 -0.468 -8.962 1.00 0.00 H new ATOM 0 HB2 TYR A 2 8.377 -1.583 -7.537 1.00 0.00 H new ATOM 0 HB3 TYR A 2 8.421 -0.222 -6.434 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.361 -3.134 -7.532 1.00 0.00 H new ATOM 0 HD2 TYR A 2 6.885 -0.041 -4.606 1.00 0.00 H new ATOM 0 HE1 TYR A 2 4.677 -4.214 -6.080 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.202 -1.127 -3.159 1.00 0.00 H new ATOM 0 HH TYR A 2 3.794 -2.818 -2.908 1.00 0.00 H new ATOM 46 N TYR A 3 6.444 2.334 -7.549 1.00 0.00 N ATOM 47 CA TYR A 3 5.536 3.319 -6.958 1.00 0.00 C ATOM 48 C TYR A 3 5.162 2.962 -5.538 1.00 0.00 C ATOM 49 O TYR A 3 5.712 2.050 -4.912 1.00 0.00 O ATOM 50 CB TYR A 3 4.234 3.427 -7.808 1.00 0.00 C ATOM 51 CG TYR A 3 4.240 4.499 -8.909 1.00 0.00 C ATOM 52 CD1 TYR A 3 4.464 5.836 -8.564 1.00 0.00 C ATOM 53 CD2 TYR A 3 4.029 4.156 -10.246 1.00 0.00 C ATOM 54 CE1 TYR A 3 4.492 6.817 -9.550 1.00 0.00 C ATOM 55 CE2 TYR A 3 4.056 5.141 -11.231 1.00 0.00 C ATOM 56 CZ TYR A 3 4.289 6.468 -10.883 1.00 0.00 C ATOM 57 OH TYR A 3 4.316 7.432 -11.851 1.00 0.00 O ATOM 0 H TYR A 3 7.283 2.741 -7.964 1.00 0.00 H new ATOM 0 HA TYR A 3 6.062 4.274 -6.947 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.044 2.459 -8.271 1.00 0.00 H new ATOM 0 HB3 TYR A 3 3.400 3.628 -7.136 1.00 0.00 H new ATOM 0 HD1 TYR A 3 4.616 6.107 -7.530 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.845 3.127 -10.517 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.671 7.848 -9.282 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.896 4.874 -12.265 1.00 0.00 H new ATOM 0 HH TYR A 3 4.158 7.021 -12.726 1.00 0.00 H new ATOM 67 N GLY A 4 4.223 3.710 -4.982 1.00 0.00 N ATOM 68 CA GLY A 4 3.763 3.488 -3.614 1.00 0.00 C ATOM 69 C GLY A 4 2.373 2.895 -3.576 1.00 0.00 C ATOM 70 O GLY A 4 1.762 2.593 -4.602 1.00 0.00 O ATOM 0 H GLY A 4 3.759 4.483 -5.459 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.456 2.821 -3.102 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.770 4.433 -3.071 1.00 0.00 H new ATOM 74 N ASN A 5 1.865 2.711 -2.374 1.00 0.00 N ATOM 75 CA ASN A 5 0.509 2.251 -2.085 1.00 0.00 C ATOM 76 C ASN A 5 -0.039 1.306 -3.134 1.00 0.00 C ATOM 77 O ASN A 5 -1.046 1.564 -3.798 1.00 0.00 O ATOM 78 CB ASN A 5 -0.428 3.482 -1.911 1.00 0.00 C ATOM 79 CG ASN A 5 -0.887 4.265 -3.143 1.00 0.00 C ATOM 80 OD1 ASN A 5 -0.372 4.139 -4.243 1.00 0.00 O ATOM 81 ND2 ASN A 5 -1.873 5.116 -3.008 1.00 0.00 N ATOM 0 H ASN A 5 2.407 2.885 -1.528 1.00 0.00 H new ATOM 0 HA ASN A 5 0.551 1.678 -1.159 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.323 3.139 -1.391 1.00 0.00 H new ATOM 0 HB3 ASN A 5 0.077 4.185 -1.248 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -2.195 5.656 -3.812 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.320 5.239 -2.099 1.00 0.00 H new ATOM 88 N GLY A 6 0.628 0.175 -3.283 1.00 0.00 N ATOM 89 CA GLY A 6 0.168 -0.901 -4.153 1.00 0.00 C ATOM 90 C GLY A 6 -0.146 -0.431 -5.552 1.00 0.00 C ATOM 91 O GLY A 6 -1.261 -0.594 -6.062 1.00 0.00 O ATOM 0 H GLY A 6 1.506 -0.027 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.933 -1.677 -4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.722 -1.356 -3.720 1.00 0.00 H new ATOM 95 N VAL A 7 0.831 0.174 -6.199 1.00 0.00 N ATOM 96 CA VAL A 7 0.724 0.562 -7.603 1.00 0.00 C ATOM 97 C VAL A 7 1.855 -0.037 -8.407 1.00 0.00 C ATOM 98 O VAL A 7 2.885 -0.448 -7.856 1.00 0.00 O ATOM 99 CB VAL A 7 0.717 2.137 -7.724 1.00 0.00 C ATOM 100 CG1 VAL A 7 1.277 2.669 -9.065 1.00 0.00 C ATOM 101 CG2 VAL A 7 -0.659 2.839 -7.548 1.00 0.00 C ATOM 0 H VAL A 7 1.725 0.413 -5.771 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.213 0.178 -8.007 1.00 0.00 H new ATOM 0 HB VAL A 7 1.362 2.388 -6.882 1.00 0.00 H new ATOM 0 HG11 VAL A 7 1.238 3.758 -9.069 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.310 2.343 -9.183 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.678 2.281 -9.889 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.534 3.917 -7.653 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.351 2.479 -8.309 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.058 2.614 -6.559 1.00 0.00 H new ATOM 111 N HIS A 8 1.689 -0.122 -9.712 1.00 0.00 N ATOM 112 CA HIS A 8 2.759 -0.567 -10.602 1.00 0.00 C ATOM 113 C HIS A 8 2.544 -0.038 -12.002 1.00 0.00 C ATOM 114 O HIS A 8 1.766 -0.593 -12.789 1.00 0.00 O ATOM 115 CB HIS A 8 2.730 -2.105 -10.617 1.00 0.00 C ATOM 116 CG HIS A 8 2.373 -2.728 -9.300 1.00 0.00 C ATOM 117 ND1 HIS A 8 1.111 -2.723 -8.710 1.00 0.00 N ATOM 118 CD2 HIS A 8 3.300 -3.394 -8.509 1.00 0.00 C ATOM 119 CE1 HIS A 8 1.382 -3.406 -7.582 1.00 0.00 C ATOM 120 NE2 HIS A 8 2.656 -3.839 -7.384 1.00 0.00 N ATOM 0 H HIS A 8 0.818 0.112 -10.189 1.00 0.00 H new ATOM 0 HA HIS A 8 3.721 -0.195 -10.250 1.00 0.00 H new ATOM 0 HB2 HIS A 8 2.013 -2.436 -11.369 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.709 -2.472 -10.926 1.00 0.00 H new ATOM 0 HD1 HIS A 8 0.234 -2.318 -9.038 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.345 -3.536 -8.740 1.00 0.00 H new ATOM 0 HE1 HIS A 8 0.609 -3.605 -6.854 1.00 0.00 H new ATOM 129 N CYS A 9 3.232 1.034 -12.348 1.00 0.00 N ATOM 130 CA CYS A 9 3.044 1.681 -13.644 1.00 0.00 C ATOM 131 C CYS A 9 4.367 1.918 -14.334 1.00 0.00 C ATOM 132 O CYS A 9 5.447 1.724 -13.771 1.00 0.00 O ATOM 133 CB CYS A 9 2.248 2.984 -13.432 1.00 0.00 C ATOM 134 SG CYS A 9 0.853 2.709 -12.317 1.00 0.00 S ATOM 0 H CYS A 9 3.929 1.480 -11.752 1.00 0.00 H new ATOM 0 HA CYS A 9 2.475 1.029 -14.307 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.902 3.752 -13.020 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.885 3.354 -14.391 1.00 0.00 H new ATOM 139 N THR A 10 4.290 2.349 -15.582 1.00 0.00 N ATOM 140 CA THR A 10 5.479 2.609 -16.388 1.00 0.00 C ATOM 141 C THR A 10 6.304 1.354 -16.552 1.00 0.00 C ATOM 142 O THR A 10 7.538 1.366 -16.519 1.00 0.00 O ATOM 143 CB THR A 10 6.328 3.764 -15.756 1.00 0.00 C ATOM 144 OG1 THR A 10 5.634 4.364 -14.669 1.00 0.00 O ATOM 145 CG2 THR A 10 6.669 4.948 -16.688 1.00 0.00 C ATOM 0 H THR A 10 3.410 2.529 -16.065 1.00 0.00 H new ATOM 0 HA THR A 10 5.159 2.927 -17.380 1.00 0.00 H new ATOM 0 HB THR A 10 7.249 3.251 -15.480 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.182 5.081 -14.287 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.258 5.684 -16.141 1.00 0.00 H new ATOM 0 HG22 THR A 10 7.242 4.586 -17.541 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.747 5.411 -17.040 1.00 0.00 H new ATOM 153 N LYS A 11 5.623 0.240 -16.748 1.00 0.00 N ATOM 154 CA LYS A 11 6.277 -1.033 -17.036 1.00 0.00 C ATOM 155 C LYS A 11 5.625 -1.721 -18.212 1.00 0.00 C ATOM 156 O LYS A 11 6.267 -2.062 -19.209 1.00 0.00 O ATOM 157 CB LYS A 11 6.236 -1.934 -15.771 1.00 0.00 C ATOM 158 CG LYS A 11 5.786 -3.388 -16.064 1.00 0.00 C ATOM 159 CD LYS A 11 6.903 -4.433 -16.003 1.00 0.00 C ATOM 160 CE LYS A 11 6.506 -5.541 -15.019 1.00 0.00 C ATOM 161 NZ LYS A 11 7.196 -5.326 -13.734 1.00 0.00 N ATOM 0 H LYS A 11 4.605 0.187 -16.713 1.00 0.00 H new ATOM 0 HA LYS A 11 7.317 -0.845 -17.303 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.226 -1.953 -15.316 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.558 -1.492 -15.041 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.011 -3.664 -15.349 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.332 -3.420 -17.055 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.077 -4.855 -16.993 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.836 -3.967 -15.687 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.426 -5.540 -14.869 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.770 -6.517 -15.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.928 -6.077 -13.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.225 -5.348 -13.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.923 -4.401 -13.344 1.00 0.00 H new ATOM 175 N SER A 12 4.329 -1.946 -18.102 1.00 0.00 N ATOM 176 CA SER A 12 3.538 -2.500 -19.197 1.00 0.00 C ATOM 177 C SER A 12 2.124 -1.968 -19.161 1.00 0.00 C ATOM 178 O SER A 12 1.157 -2.655 -19.501 1.00 0.00 O ATOM 179 CB SER A 12 3.566 -4.049 -19.171 1.00 0.00 C ATOM 180 OG SER A 12 3.004 -4.597 -17.974 1.00 0.00 O ATOM 0 H SER A 12 3.792 -1.752 -17.257 1.00 0.00 H new ATOM 0 HA SER A 12 3.985 -2.181 -20.138 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.018 -4.432 -20.032 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.596 -4.390 -19.272 1.00 0.00 H new ATOM 0 HG SER A 12 3.046 -5.575 -18.011 1.00 0.00 H new ATOM 186 N GLY A 13 1.986 -0.726 -18.734 1.00 0.00 N ATOM 187 CA GLY A 13 0.677 -0.112 -18.540 1.00 0.00 C ATOM 188 C GLY A 13 0.346 0.005 -17.071 1.00 0.00 C ATOM 189 O GLY A 13 0.393 -0.968 -16.312 1.00 0.00 O ATOM 0 H GLY A 13 2.771 -0.114 -18.512 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.663 0.876 -18.999 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -0.086 -0.707 -19.042 1.00 0.00 H new ATOM 193 N CYS A 14 0.016 1.210 -16.644 1.00 0.00 N ATOM 194 CA CYS A 14 -0.270 1.479 -15.237 1.00 0.00 C ATOM 195 C CYS A 14 -1.466 0.686 -14.768 1.00 0.00 C ATOM 196 O CYS A 14 -2.482 0.566 -15.459 1.00 0.00 O ATOM 197 CB CYS A 14 -0.462 2.998 -15.058 1.00 0.00 C ATOM 198 SG CYS A 14 -0.776 3.406 -13.326 1.00 0.00 S ATOM 0 H CYS A 14 -0.062 2.026 -17.251 1.00 0.00 H new ATOM 0 HA CYS A 14 0.566 1.159 -14.615 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.427 3.525 -15.405 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.295 3.339 -15.673 1.00 0.00 H new ATOM 203 N SER A 15 -1.360 0.118 -13.581 1.00 0.00 N ATOM 204 CA SER A 15 -2.402 -0.756 -13.048 1.00 0.00 C ATOM 205 C SER A 15 -2.309 -0.858 -11.544 1.00 0.00 C ATOM 206 O SER A 15 -1.376 -1.440 -10.985 1.00 0.00 O ATOM 207 CB SER A 15 -2.348 -2.152 -13.717 1.00 0.00 C ATOM 208 OG SER A 15 -3.636 -2.768 -13.822 1.00 0.00 O ATOM 0 H SER A 15 -0.560 0.244 -12.961 1.00 0.00 H new ATOM 0 HA SER A 15 -3.369 -0.313 -13.286 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.914 -2.056 -14.712 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.686 -2.800 -13.142 1.00 0.00 H new ATOM 0 HG SER A 15 -3.546 -3.644 -14.252 1.00 0.00 H new ATOM 214 N VAL A 16 -3.280 -0.278 -10.864 1.00 0.00 N ATOM 215 CA VAL A 16 -3.272 -0.212 -9.406 1.00 0.00 C ATOM 216 C VAL A 16 -3.768 -1.498 -8.789 1.00 0.00 C ATOM 217 O VAL A 16 -4.884 -1.958 -9.052 1.00 0.00 O ATOM 218 CB VAL A 16 -4.160 1.005 -8.919 1.00 0.00 C ATOM 219 CG1 VAL A 16 -5.699 0.786 -8.959 1.00 0.00 C ATOM 220 CG2 VAL A 16 -3.849 1.470 -7.477 1.00 0.00 C ATOM 0 H VAL A 16 -4.093 0.159 -11.298 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.242 -0.065 -9.081 1.00 0.00 H new ATOM 0 HB VAL A 16 -3.879 1.756 -9.658 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.204 1.684 -8.604 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.010 0.576 -9.982 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.963 -0.056 -8.319 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.498 2.306 -7.217 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.022 0.647 -6.784 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.807 1.785 -7.413 1.00 0.00 H new ATOM 230 N ASN A 17 -2.937 -2.109 -7.966 1.00 0.00 N ATOM 231 CA ASN A 17 -3.351 -3.271 -7.182 1.00 0.00 C ATOM 232 C ASN A 17 -3.887 -2.824 -5.839 1.00 0.00 C ATOM 233 O ASN A 17 -3.274 -3.012 -4.786 1.00 0.00 O ATOM 234 CB ASN A 17 -2.159 -4.256 -7.011 1.00 0.00 C ATOM 235 CG ASN A 17 -2.479 -5.752 -7.113 1.00 0.00 C ATOM 236 OD1 ASN A 17 -1.643 -6.578 -7.449 1.00 0.00 O ATOM 237 ND2 ASN A 17 -3.694 -6.152 -6.854 1.00 0.00 N ATOM 0 H ASN A 17 -1.969 -1.824 -7.819 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.148 -3.795 -7.710 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.409 -4.017 -7.765 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.703 -4.072 -6.038 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.933 -7.140 -6.933 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.404 -5.476 -6.572 1.00 0.00 H new ATOM 244 N TRP A 18 -5.045 -2.193 -5.873 1.00 0.00 N ATOM 245 CA TRP A 18 -5.668 -1.591 -4.697 1.00 0.00 C ATOM 246 C TRP A 18 -5.683 -2.506 -3.497 1.00 0.00 C ATOM 247 O TRP A 18 -5.768 -2.045 -2.345 1.00 0.00 O ATOM 248 CB TRP A 18 -7.133 -1.199 -5.067 1.00 0.00 C ATOM 249 CG TRP A 18 -7.256 0.221 -5.636 1.00 0.00 C ATOM 250 CD1 TRP A 18 -7.724 0.560 -6.922 1.00 0.00 C ATOM 251 CD2 TRP A 18 -6.842 1.403 -5.058 1.00 0.00 C ATOM 252 NE1 TRP A 18 -7.608 1.942 -7.167 1.00 0.00 N ATOM 253 CE2 TRP A 18 -7.054 2.442 -5.998 1.00 0.00 C ATOM 254 CE3 TRP A 18 -6.278 1.681 -3.786 1.00 0.00 C ATOM 255 CZ2 TRP A 18 -6.678 3.766 -5.680 1.00 0.00 C ATOM 256 CZ3 TRP A 18 -5.985 3.008 -3.468 1.00 0.00 C ATOM 257 CH2 TRP A 18 -6.195 4.038 -4.397 1.00 0.00 C ATOM 0 H TRP A 18 -5.591 -2.079 -6.727 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.076 -0.720 -4.417 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -7.519 -1.910 -5.797 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.759 -1.283 -4.179 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -8.122 -0.151 -7.631 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.870 2.456 -8.008 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -6.081 0.886 -3.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -6.762 4.553 -6.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -5.590 3.246 -2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.980 5.058 -4.116 1.00 0.00 H new ATOM 268 N GLY A 19 -5.614 -3.804 -3.715 1.00 0.00 N ATOM 269 CA GLY A 19 -5.585 -4.766 -2.612 1.00 0.00 C ATOM 270 C GLY A 19 -4.227 -4.781 -1.952 1.00 0.00 C ATOM 271 O GLY A 19 -4.093 -4.718 -0.727 1.00 0.00 O ATOM 0 H GLY A 19 -5.577 -4.225 -4.643 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.349 -4.508 -1.878 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.825 -5.762 -2.985 1.00 0.00 H new ATOM 275 N GLU A 20 -3.192 -4.876 -2.766 1.00 0.00 N ATOM 276 CA GLU A 20 -1.815 -4.786 -2.273 1.00 0.00 C ATOM 277 C GLU A 20 -1.557 -3.522 -1.478 1.00 0.00 C ATOM 278 O GLU A 20 -0.652 -3.451 -0.644 1.00 0.00 O ATOM 279 CB GLU A 20 -0.858 -4.875 -3.495 1.00 0.00 C ATOM 280 CG GLU A 20 -0.406 -6.301 -3.952 1.00 0.00 C ATOM 281 CD GLU A 20 1.014 -6.758 -3.611 1.00 0.00 C ATOM 282 OE1 GLU A 20 1.376 -7.010 -2.469 1.00 0.00 O ATOM 283 OE2 GLU A 20 1.833 -6.859 -4.694 1.00 0.00 O ATOM 0 H GLU A 20 -3.271 -5.016 -3.773 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.637 -5.611 -1.583 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.345 -4.389 -4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 20 0.036 -4.295 -3.266 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.100 -7.023 -3.521 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.521 -6.355 -5.035 1.00 0.00 H new ATOM 291 N ALA A 21 -2.371 -2.514 -1.725 1.00 0.00 N ATOM 292 CA ALA A 21 -2.287 -1.249 -1.001 1.00 0.00 C ATOM 293 C ALA A 21 -2.844 -1.389 0.396 1.00 0.00 C ATOM 294 O ALA A 21 -2.299 -0.864 1.371 1.00 0.00 O ATOM 295 CB ALA A 21 -3.022 -0.185 -1.834 1.00 0.00 C ATOM 0 H ALA A 21 -3.108 -2.543 -2.429 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.249 -0.942 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.978 0.775 -1.319 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.547 -0.095 -2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.063 -0.480 -1.963 1.00 0.00 H new ATOM 301 N PHE A 22 -3.951 -2.100 0.508 1.00 0.00 N ATOM 302 CA PHE A 22 -4.543 -2.417 1.806 1.00 0.00 C ATOM 303 C PHE A 22 -3.608 -3.268 2.632 1.00 0.00 C ATOM 304 O PHE A 22 -3.588 -3.201 3.866 1.00 0.00 O ATOM 305 CB PHE A 22 -5.886 -3.185 1.613 1.00 0.00 C ATOM 306 CG PHE A 22 -6.963 -2.999 2.693 1.00 0.00 C ATOM 307 CD1 PHE A 22 -7.807 -1.886 2.680 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.105 -3.959 3.700 1.00 0.00 C ATOM 309 CE1 PHE A 22 -8.773 -1.730 3.670 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.064 -3.798 4.694 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.899 -2.684 4.679 1.00 0.00 C ATOM 0 H PHE A 22 -4.466 -2.474 -0.289 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.725 -1.477 2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.312 -2.885 0.656 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.660 -4.249 1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.710 -1.145 1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.466 -4.830 3.706 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -9.425 -0.869 3.657 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -8.161 -4.536 5.477 1.00 0.00 H new ATOM 0 HZ PHE A 22 -9.645 -2.559 5.450 1.00 0.00 H new ATOM 321 N SER A 23 -2.808 -4.080 1.967 1.00 0.00 N ATOM 322 CA SER A 23 -1.835 -4.934 2.646 1.00 0.00 C ATOM 323 C SER A 23 -0.676 -4.123 3.174 1.00 0.00 C ATOM 324 O SER A 23 -0.103 -4.410 4.229 1.00 0.00 O ATOM 325 CB SER A 23 -1.355 -6.071 1.710 1.00 0.00 C ATOM 326 OG SER A 23 -0.104 -6.639 2.115 1.00 0.00 O ATOM 0 H SER A 23 -2.809 -4.171 0.951 1.00 0.00 H new ATOM 0 HA SER A 23 -2.326 -5.395 3.503 1.00 0.00 H new ATOM 0 HB2 SER A 23 -2.112 -6.855 1.682 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.260 -5.683 0.696 1.00 0.00 H new ATOM 0 HG SER A 23 0.149 -7.351 1.491 1.00 0.00 H new ATOM 332 N ALA A 24 -0.319 -3.080 2.446 1.00 0.00 N ATOM 333 CA ALA A 24 0.711 -2.145 2.888 1.00 0.00 C ATOM 334 C ALA A 24 0.287 -1.430 4.149 1.00 0.00 C ATOM 335 O ALA A 24 1.092 -1.142 5.039 1.00 0.00 O ATOM 336 CB ALA A 24 0.999 -1.181 1.725 1.00 0.00 C ATOM 0 H ALA A 24 -0.728 -2.855 1.539 1.00 0.00 H new ATOM 0 HA ALA A 24 1.629 -2.673 3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.767 -0.468 2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 24 1.347 -1.747 0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.087 -0.644 1.463 1.00 0.00 H new ATOM 342 N GLY A 25 -0.993 -1.120 4.238 1.00 0.00 N ATOM 343 CA GLY A 25 -1.558 -0.499 5.432 1.00 0.00 C ATOM 344 C GLY A 25 -1.666 -1.482 6.572 1.00 0.00 C ATOM 345 O GLY A 25 -1.616 -1.116 7.753 1.00 0.00 O ATOM 0 H GLY A 25 -1.670 -1.288 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.935 0.343 5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.545 -0.098 5.202 1.00 0.00 H new ATOM 349 N VAL A 26 -1.827 -2.751 6.247 1.00 0.00 N ATOM 350 CA VAL A 26 -1.827 -3.811 7.252 1.00 0.00 C ATOM 351 C VAL A 26 -0.465 -3.935 7.896 1.00 0.00 C ATOM 352 O VAL A 26 -0.295 -3.909 9.116 1.00 0.00 O ATOM 353 CB VAL A 26 -2.252 -5.178 6.582 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.289 -6.431 7.497 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.636 -5.134 5.890 1.00 0.00 C ATOM 0 H VAL A 26 -1.961 -3.080 5.291 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.546 -3.559 8.032 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.435 -5.286 5.869 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.595 -7.299 6.913 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.297 -6.606 7.914 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.000 -6.269 8.307 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.856 -6.109 5.455 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.402 -4.883 6.624 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.626 -4.379 5.104 1.00 0.00 H new ATOM 365 N HIS A 27 0.540 -4.092 7.045 1.00 0.00 N ATOM 366 CA HIS A 27 1.934 -4.113 7.475 1.00 0.00 C ATOM 367 C HIS A 27 2.237 -2.967 8.411 1.00 0.00 C ATOM 368 O HIS A 27 2.921 -3.125 9.430 1.00 0.00 O ATOM 369 CB HIS A 27 2.782 -3.995 6.196 1.00 0.00 C ATOM 370 CG HIS A 27 2.714 -5.236 5.353 1.00 0.00 C ATOM 371 ND1 HIS A 27 2.907 -5.297 3.975 1.00 0.00 N ATOM 372 CD2 HIS A 27 2.440 -6.489 5.884 1.00 0.00 C ATOM 373 CE1 HIS A 27 2.730 -6.617 3.777 1.00 0.00 C ATOM 374 NE2 HIS A 27 2.451 -7.396 4.857 1.00 0.00 N ATOM 0 H HIS A 27 0.414 -4.208 6.040 1.00 0.00 H new ATOM 0 HA HIS A 27 2.154 -5.030 8.021 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.438 -3.142 5.612 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.819 -3.798 6.467 1.00 0.00 H new ATOM 0 HD2 HIS A 27 2.251 -6.710 6.924 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.807 -7.045 2.789 1.00 0.00 H new ATOM 0 HE2 HIS A 27 2.290 -8.403 4.893 1.00 0.00 H new ATOM 383 N ARG A 28 1.734 -1.789 8.092 1.00 0.00 N ATOM 384 CA ARG A 28 1.865 -0.632 8.974 1.00 0.00 C ATOM 385 C ARG A 28 1.056 -0.821 10.236 1.00 0.00 C ATOM 386 O ARG A 28 1.463 -0.440 11.337 1.00 0.00 O ATOM 387 CB ARG A 28 1.424 0.645 8.207 1.00 0.00 C ATOM 388 CG ARG A 28 1.848 1.981 8.872 1.00 0.00 C ATOM 389 CD ARG A 28 0.662 2.736 9.487 1.00 0.00 C ATOM 390 NE ARG A 28 1.059 4.156 9.668 1.00 0.00 N ATOM 391 CZ ARG A 28 0.252 5.141 10.037 1.00 0.00 C ATOM 392 NH1 ARG A 28 -1.014 4.995 10.295 1.00 0.00 N ATOM 393 NH2 ARG A 28 0.762 6.317 10.143 1.00 0.00 N ATOM 0 H ARG A 28 1.228 -1.602 7.226 1.00 0.00 H new ATOM 0 HA ARG A 28 2.907 -0.523 9.275 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.839 0.609 7.200 1.00 0.00 H new ATOM 0 HB3 ARG A 28 0.339 0.634 8.105 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.587 1.778 9.648 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.332 2.615 8.129 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.211 2.665 8.838 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.385 2.294 10.444 1.00 0.00 H new ATOM 0 HE ARG A 28 2.036 4.393 9.494 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.447 4.075 10.218 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.574 5.801 10.574 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.752 6.463 9.946 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.176 7.103 10.424 1.00 0.00 H new ATOM 407 N LEU A 29 -0.117 -1.407 10.086 1.00 0.00 N ATOM 408 CA LEU A 29 -0.979 -1.744 11.216 1.00 0.00 C ATOM 409 C LEU A 29 -0.290 -2.681 12.179 1.00 0.00 C ATOM 410 O LEU A 29 -0.610 -2.726 13.376 1.00 0.00 O ATOM 411 CB LEU A 29 -2.319 -2.354 10.712 1.00 0.00 C ATOM 412 CG LEU A 29 -2.731 -3.759 11.228 1.00 0.00 C ATOM 413 CD1 LEU A 29 -3.151 -3.679 12.702 1.00 0.00 C ATOM 414 CD2 LEU A 29 -3.868 -4.384 10.401 1.00 0.00 C ATOM 0 H LEU A 29 -0.504 -1.665 9.178 1.00 0.00 H new ATOM 0 HA LEU A 29 -1.197 -0.823 11.757 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.118 -1.658 10.969 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.274 -2.400 9.624 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.858 -4.403 11.122 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.438 -4.670 13.053 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.317 -3.310 13.299 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.997 -3.000 12.803 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.115 -5.365 10.806 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.747 -3.741 10.446 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.548 -4.489 9.364 1.00 0.00 H new ATOM 426 N ALA A 30 0.674 -3.441 11.695 1.00 0.00 N ATOM 427 CA ALA A 30 1.461 -4.327 12.551 1.00 0.00 C ATOM 428 C ALA A 30 2.789 -3.703 12.911 1.00 0.00 C ATOM 429 O ALA A 30 3.826 -4.366 12.999 1.00 0.00 O ATOM 430 CB ALA A 30 1.614 -5.668 11.813 1.00 0.00 C ATOM 0 H ALA A 30 0.937 -3.467 10.710 1.00 0.00 H new ATOM 0 HA ALA A 30 0.955 -4.496 13.502 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.198 -6.355 12.425 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.629 -6.095 11.627 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.124 -5.505 10.864 1.00 0.00 H new ATOM 436 N ASN A 31 2.765 -2.401 13.137 1.00 0.00 N ATOM 437 CA ASN A 31 3.970 -1.642 13.457 1.00 0.00 C ATOM 438 C ASN A 31 3.743 -0.742 14.648 1.00 0.00 C ATOM 439 O ASN A 31 4.314 -0.928 15.726 1.00 0.00 O ATOM 440 CB ASN A 31 4.406 -0.813 12.214 1.00 0.00 C ATOM 441 CG ASN A 31 5.825 -0.233 12.230 1.00 0.00 C ATOM 442 OD1 ASN A 31 6.261 0.399 13.181 1.00 0.00 O ATOM 443 ND2 ASN A 31 6.594 -0.425 11.193 1.00 0.00 N ATOM 0 H ASN A 31 1.915 -1.838 13.105 1.00 0.00 H new ATOM 0 HA ASN A 31 4.766 -2.339 13.719 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.308 -1.447 11.332 1.00 0.00 H new ATOM 0 HB3 ASN A 31 3.704 0.012 12.093 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.543 -0.050 11.185 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.246 -0.950 10.391 1.00 0.00 H new