USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 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 5 CYS SG : rot 158:sc= -0.404 USER MOD Set 1.2: A 8 CYS SG : rot -96:sc= -0.687! USER MOD Set 1.3: A 26 HIS : no HD1:sc= -2.46 K(o=-3.6,f=-5.2) USER MOD Set 1.4: A 29 CYS SG : rot -70:sc= -0.0905 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.0059) USER MOD Single : A 4 ASN : amide:sc= -0.0354 X(o=-0.035,f=-0.34) USER MOD Single : A 10 LYS NZ :NH3+ -157:sc= -0.0499 (180deg=-1.33!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0294 X(o=-0.029,f=0) USER MOD Single : A 20 CYS SG : rot 139:sc= -0.567 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0372) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 5.031 7.886 -7.188 1.00 1.39 N ATOM 25 CA ASN A 2 4.869 6.647 -6.427 1.00 1.12 C ATOM 26 C ASN A 2 3.392 6.350 -6.166 1.00 0.97 C ATOM 27 O ASN A 2 2.552 7.259 -6.201 1.00 1.20 O ATOM 28 CB ASN A 2 5.595 6.758 -5.075 1.00 1.22 C ATOM 29 CG ASN A 2 7.082 6.505 -5.231 1.00 1.52 C ATOM 30 OD1 ASN A 2 7.525 5.362 -5.257 1.00 1.58 O ATOM 31 ND2 ASN A 2 7.894 7.540 -5.311 1.00 2.11 N ATOM 0 HA ASN A 2 5.297 5.838 -7.018 1.00 1.12 H new ATOM 0 HB2 ASN A 2 5.434 7.750 -4.653 1.00 1.22 H new ATOM 0 HB3 ASN A 2 5.173 6.040 -4.372 1.00 1.22 H new ATOM 0 HD21 ASN A 2 8.900 7.394 -5.395 1.00 2.11 H new ATOM 0 HD22 ASN A 2 7.516 8.487 -5.289 1.00 2.11 H new ATOM 38 N PRO A 3 3.037 5.081 -5.904 1.00 0.77 N ATOM 39 CA PRO A 3 1.718 4.745 -5.398 1.00 0.69 C ATOM 40 C PRO A 3 1.573 5.246 -3.956 1.00 0.59 C ATOM 41 O PRO A 3 2.559 5.515 -3.265 1.00 0.69 O ATOM 42 CB PRO A 3 1.638 3.220 -5.486 1.00 0.89 C ATOM 43 CG PRO A 3 3.088 2.774 -5.303 1.00 0.96 C ATOM 44 CD PRO A 3 3.878 3.891 -5.984 1.00 0.84 C ATOM 0 HA PRO A 3 0.911 5.210 -5.964 1.00 0.69 H new ATOM 0 HB2 PRO A 3 0.991 2.807 -4.712 1.00 0.89 H new ATOM 0 HB3 PRO A 3 1.236 2.894 -6.445 1.00 0.89 H new ATOM 0 HG2 PRO A 3 3.351 2.678 -4.250 1.00 0.96 H new ATOM 0 HG3 PRO A 3 3.275 1.806 -5.768 1.00 0.96 H new ATOM 0 HD2 PRO A 3 4.834 4.054 -5.485 1.00 0.84 H new ATOM 0 HD3 PRO A 3 4.099 3.637 -7.021 1.00 0.84 H new ATOM 52 N ASN A 4 0.336 5.307 -3.472 1.00 0.66 N ATOM 53 CA ASN A 4 0.034 5.438 -2.054 1.00 0.81 C ATOM 54 C ASN A 4 -0.666 4.174 -1.598 1.00 0.97 C ATOM 55 O ASN A 4 -1.164 3.400 -2.415 1.00 1.28 O ATOM 56 CB ASN A 4 -0.907 6.620 -1.764 1.00 0.98 C ATOM 57 CG ASN A 4 -0.262 7.992 -1.738 1.00 1.05 C ATOM 58 OD1 ASN A 4 -0.210 8.619 -0.686 1.00 1.66 O ATOM 59 ND2 ASN A 4 0.214 8.503 -2.856 1.00 1.14 N ATOM 0 H ASN A 4 -0.494 5.266 -4.063 1.00 0.66 H new ATOM 0 HA ASN A 4 0.974 5.607 -1.528 1.00 0.81 H new ATOM 0 HB2 ASN A 4 -1.695 6.625 -2.517 1.00 0.98 H new ATOM 0 HB3 ASN A 4 -1.388 6.448 -0.801 1.00 0.98 H new ATOM 0 HD21 ASN A 4 0.633 9.433 -2.854 1.00 1.14 H new ATOM 0 HD22 ASN A 4 0.163 7.968 -3.723 1.00 1.14 H new ATOM 66 N CYS A 5 -0.761 4.024 -0.283 1.00 0.77 N ATOM 67 CA CYS A 5 -1.715 3.186 0.391 1.00 0.59 C ATOM 68 C CYS A 5 -3.081 3.775 0.053 1.00 0.60 C ATOM 69 O CYS A 5 -3.342 4.960 0.308 1.00 0.78 O ATOM 70 CB CYS A 5 -1.385 3.294 1.876 1.00 0.50 C ATOM 71 SG CYS A 5 -2.238 2.100 2.939 1.00 0.45 S ATOM 0 H CYS A 5 -0.140 4.511 0.363 1.00 0.77 H new ATOM 0 HA CYS A 5 -1.699 2.134 0.104 1.00 0.59 H new ATOM 0 HB2 CYS A 5 -0.310 3.168 2.004 1.00 0.50 H new ATOM 0 HB3 CYS A 5 -1.631 4.300 2.215 1.00 0.50 H new ATOM 0 HG CYS A 5 -1.574 1.954 4.047 1.00 0.45 H new ATOM 76 N ALA A 6 -3.942 2.953 -0.537 1.00 0.67 N ATOM 77 CA ALA A 6 -5.316 3.334 -0.823 1.00 0.89 C ATOM 78 C ALA A 6 -6.171 3.403 0.455 1.00 0.83 C ATOM 79 O ALA A 6 -7.345 3.762 0.367 1.00 1.06 O ATOM 80 CB ALA A 6 -5.899 2.360 -1.855 1.00 1.13 C ATOM 0 H ALA A 6 -3.705 2.005 -0.829 1.00 0.67 H new ATOM 0 HA ALA A 6 -5.327 4.340 -1.241 1.00 0.89 H new ATOM 0 HB1 ALA A 6 -6.930 2.638 -2.076 1.00 1.13 H new ATOM 0 HB2 ALA A 6 -5.308 2.402 -2.770 1.00 1.13 H new ATOM 0 HB3 ALA A 6 -5.874 1.347 -1.454 1.00 1.13 H new ATOM 86 N ARG A 7 -5.638 3.049 1.634 1.00 0.63 N ATOM 87 CA ARG A 7 -6.411 2.968 2.873 1.00 0.65 C ATOM 88 C ARG A 7 -6.231 4.211 3.730 1.00 0.75 C ATOM 89 O ARG A 7 -7.238 4.760 4.180 1.00 1.02 O ATOM 90 CB ARG A 7 -6.023 1.689 3.639 1.00 0.62 C ATOM 91 CG ARG A 7 -6.470 1.612 5.106 1.00 0.84 C ATOM 92 CD ARG A 7 -7.992 1.723 5.275 1.00 1.87 C ATOM 93 NE ARG A 7 -8.352 1.848 6.692 1.00 2.27 N ATOM 94 CZ ARG A 7 -8.245 2.951 7.445 1.00 3.31 C ATOM 95 NH1 ARG A 7 -7.890 4.116 6.910 1.00 4.40 N ATOM 96 NH2 ARG A 7 -8.486 2.886 8.747 1.00 4.27 N ATOM 0 H ARG A 7 -4.653 2.811 1.751 1.00 0.63 H new ATOM 0 HA ARG A 7 -7.470 2.918 2.621 1.00 0.65 H new ATOM 0 HB2 ARG A 7 -6.440 0.833 3.109 1.00 0.62 H new ATOM 0 HB3 ARG A 7 -4.938 1.586 3.606 1.00 0.62 H new ATOM 0 HG2 ARG A 7 -6.130 0.669 5.535 1.00 0.84 H new ATOM 0 HG3 ARG A 7 -5.988 2.411 5.670 1.00 0.84 H new ATOM 0 HD2 ARG A 7 -8.361 2.588 4.724 1.00 1.87 H new ATOM 0 HD3 ARG A 7 -8.475 0.843 4.849 1.00 1.87 H new ATOM 0 HE ARG A 7 -8.720 1.013 7.149 1.00 2.27 H new ATOM 0 HH11 ARG A 7 -7.694 4.180 5.911 1.00 4.40 H new ATOM 0 HH12 ARG A 7 -7.814 4.945 7.499 1.00 4.40 H new ATOM 0 HH21 ARG A 7 -8.752 1.998 9.173 1.00 4.27 H new ATOM 0 HH22 ARG A 7 -8.405 3.724 9.323 1.00 4.27 H new ATOM 110 N CYS A 8 -4.996 4.561 4.085 1.00 0.63 N ATOM 111 CA CYS A 8 -4.729 5.431 5.221 1.00 0.72 C ATOM 112 C CYS A 8 -4.625 6.901 4.803 1.00 0.82 C ATOM 113 O CYS A 8 -4.941 7.783 5.605 1.00 1.06 O ATOM 114 CB CYS A 8 -3.449 4.920 5.881 1.00 0.73 C ATOM 115 SG CYS A 8 -2.134 4.938 4.632 1.00 0.75 S ATOM 0 H CYS A 8 -4.158 4.249 3.594 1.00 0.63 H new ATOM 0 HA CYS A 8 -5.555 5.399 5.932 1.00 0.72 H new ATOM 0 HB2 CYS A 8 -3.179 5.550 6.729 1.00 0.73 H new ATOM 0 HB3 CYS A 8 -3.595 3.911 6.267 1.00 0.73 H new ATOM 0 HG CYS A 8 -2.022 3.756 4.103 1.00 0.75 H new ATOM 120 N GLY A 9 -3.915 7.156 3.702 1.00 0.79 N ATOM 121 CA GLY A 9 -3.529 8.476 3.241 1.00 1.11 C ATOM 122 C GLY A 9 -2.039 8.643 2.933 1.00 0.83 C ATOM 123 O GLY A 9 -1.628 9.760 2.613 1.00 1.11 O ATOM 0 H GLY A 9 -3.583 6.413 3.087 1.00 0.79 H new ATOM 0 HA2 GLY A 9 -4.099 8.712 2.342 1.00 1.11 H new ATOM 0 HA3 GLY A 9 -3.812 9.206 3.999 1.00 1.11 H new ATOM 127 N LYS A 10 -1.191 7.613 3.060 1.00 0.48 N ATOM 128 CA LYS A 10 0.263 7.792 2.979 1.00 0.49 C ATOM 129 C LYS A 10 0.905 7.019 1.833 1.00 0.48 C ATOM 130 O LYS A 10 0.392 5.982 1.414 1.00 0.48 O ATOM 131 CB LYS A 10 0.850 7.431 4.344 1.00 0.65 C ATOM 132 CG LYS A 10 0.251 8.247 5.507 1.00 0.73 C ATOM 133 CD LYS A 10 1.109 9.426 5.989 1.00 1.51 C ATOM 134 CE LYS A 10 0.703 10.810 5.456 1.00 3.13 C ATOM 135 NZ LYS A 10 0.749 10.941 3.987 1.00 4.64 N ATOM 0 H LYS A 10 -1.487 6.650 3.219 1.00 0.48 H new ATOM 0 HA LYS A 10 0.487 8.832 2.743 1.00 0.49 H new ATOM 0 HB2 LYS A 10 0.685 6.370 4.532 1.00 0.65 H new ATOM 0 HB3 LYS A 10 1.929 7.586 4.319 1.00 0.65 H new ATOM 0 HG2 LYS A 10 -0.722 8.629 5.198 1.00 0.73 H new ATOM 0 HG3 LYS A 10 0.078 7.576 6.349 1.00 0.73 H new ATOM 0 HD2 LYS A 10 1.077 9.453 7.078 1.00 1.51 H new ATOM 0 HD3 LYS A 10 2.144 9.237 5.705 1.00 1.51 H new ATOM 0 HE2 LYS A 10 -0.308 11.033 5.796 1.00 3.13 H new ATOM 0 HE3 LYS A 10 1.360 11.561 5.895 1.00 3.13 H new ATOM 0 HZ1 LYS A 10 0.850 11.944 3.731 1.00 4.64 H new ATOM 0 HZ2 LYS A 10 1.560 10.406 3.616 1.00 4.64 H new ATOM 0 HZ3 LYS A 10 -0.130 10.566 3.577 1.00 4.64 H new ATOM 149 N ILE A 11 2.002 7.562 1.304 1.00 0.50 N ATOM 150 CA ILE A 11 2.761 7.017 0.183 1.00 0.49 C ATOM 151 C ILE A 11 3.227 5.583 0.463 1.00 0.43 C ATOM 152 O ILE A 11 3.390 5.191 1.623 1.00 0.55 O ATOM 153 CB ILE A 11 3.890 8.002 -0.204 1.00 0.57 C ATOM 154 CG1 ILE A 11 4.042 8.093 -1.736 1.00 0.79 C ATOM 155 CG2 ILE A 11 5.224 7.649 0.466 1.00 0.66 C ATOM 156 CD1 ILE A 11 4.895 9.293 -2.162 1.00 1.23 C ATOM 0 H ILE A 11 2.401 8.430 1.662 1.00 0.50 H new ATOM 0 HA ILE A 11 2.119 6.923 -0.693 1.00 0.49 H new ATOM 0 HB ILE A 11 3.600 8.984 0.169 1.00 0.57 H new ATOM 0 HG12 ILE A 11 4.496 7.175 -2.110 1.00 0.79 H new ATOM 0 HG13 ILE A 11 3.056 8.170 -2.194 1.00 0.79 H new ATOM 0 HG21 ILE A 11 5.985 8.369 0.164 1.00 0.66 H new ATOM 0 HG22 ILE A 11 5.106 7.679 1.549 1.00 0.66 H new ATOM 0 HG23 ILE A 11 5.530 6.648 0.162 1.00 0.66 H new ATOM 0 HD11 ILE A 11 4.974 9.316 -3.249 1.00 1.23 H new ATOM 0 HD12 ILE A 11 4.428 10.214 -1.813 1.00 1.23 H new ATOM 0 HD13 ILE A 11 5.891 9.204 -1.728 1.00 1.23 H new ATOM 168 N VAL A 12 3.529 4.839 -0.599 1.00 0.38 N ATOM 169 CA VAL A 12 4.113 3.503 -0.539 1.00 0.44 C ATOM 170 C VAL A 12 5.465 3.513 -1.273 1.00 0.54 C ATOM 171 O VAL A 12 5.782 4.434 -2.035 1.00 1.15 O ATOM 172 CB VAL A 12 3.059 2.477 -1.038 1.00 0.50 C ATOM 173 CG1 VAL A 12 3.578 1.094 -1.463 1.00 0.86 C ATOM 174 CG2 VAL A 12 2.013 2.240 0.066 1.00 0.98 C ATOM 0 H VAL A 12 3.369 5.160 -1.554 1.00 0.38 H new ATOM 0 HA VAL A 12 4.355 3.187 0.476 1.00 0.44 H new ATOM 0 HB VAL A 12 2.661 2.942 -1.940 1.00 0.50 H new ATOM 0 HG11 VAL A 12 2.742 0.476 -1.789 1.00 0.86 H new ATOM 0 HG12 VAL A 12 4.287 1.208 -2.283 1.00 0.86 H new ATOM 0 HG13 VAL A 12 4.074 0.616 -0.618 1.00 0.86 H new ATOM 0 HG21 VAL A 12 1.273 1.520 -0.283 1.00 0.98 H new ATOM 0 HG22 VAL A 12 2.506 1.851 0.957 1.00 0.98 H new ATOM 0 HG23 VAL A 12 1.519 3.181 0.307 1.00 0.98 H new ATOM 184 N TYR A 13 6.288 2.505 -1.000 1.00 0.73 N ATOM 185 CA TYR A 13 7.666 2.310 -1.403 1.00 0.71 C ATOM 186 C TYR A 13 7.841 0.853 -1.854 1.00 0.71 C ATOM 187 O TYR A 13 7.117 -0.029 -1.379 1.00 0.75 O ATOM 188 CB TYR A 13 8.559 2.557 -0.179 1.00 0.78 C ATOM 189 CG TYR A 13 8.856 4.005 0.149 1.00 0.97 C ATOM 190 CD1 TYR A 13 7.907 4.778 0.841 1.00 1.65 C ATOM 191 CD2 TYR A 13 10.111 4.559 -0.170 1.00 2.72 C ATOM 192 CE1 TYR A 13 8.202 6.103 1.202 1.00 1.63 C ATOM 193 CE2 TYR A 13 10.420 5.877 0.206 1.00 3.00 C ATOM 194 CZ TYR A 13 9.460 6.659 0.885 1.00 1.55 C ATOM 195 OH TYR A 13 9.753 7.929 1.278 1.00 1.90 O ATOM 0 H TYR A 13 5.965 1.724 -0.429 1.00 0.73 H new ATOM 0 HA TYR A 13 7.931 2.988 -2.214 1.00 0.71 H new ATOM 0 HB2 TYR A 13 8.085 2.099 0.689 1.00 0.78 H new ATOM 0 HB3 TYR A 13 9.506 2.040 -0.335 1.00 0.78 H new ATOM 0 HD1 TYR A 13 6.948 4.352 1.096 1.00 1.65 H new ATOM 0 HD2 TYR A 13 10.839 3.968 -0.706 1.00 2.72 H new ATOM 0 HE1 TYR A 13 7.465 6.697 1.723 1.00 1.63 H new ATOM 0 HE2 TYR A 13 11.390 6.292 -0.024 1.00 3.00 H new ATOM 0 HH TYR A 13 10.658 8.162 0.983 1.00 1.90 H new ATOM 205 N PRO A 14 8.844 0.546 -2.697 1.00 0.74 N ATOM 206 CA PRO A 14 9.083 -0.815 -3.169 1.00 0.79 C ATOM 207 C PRO A 14 9.488 -1.790 -2.055 1.00 0.81 C ATOM 208 O PRO A 14 9.405 -2.999 -2.272 1.00 1.57 O ATOM 209 CB PRO A 14 10.160 -0.703 -4.251 1.00 1.00 C ATOM 210 CG PRO A 14 10.890 0.587 -3.898 1.00 0.97 C ATOM 211 CD PRO A 14 9.786 1.467 -3.315 1.00 0.84 C ATOM 0 HA PRO A 14 8.160 -1.240 -3.562 1.00 0.79 H new ATOM 0 HB2 PRO A 14 10.832 -1.561 -4.238 1.00 1.00 H new ATOM 0 HB3 PRO A 14 9.723 -0.656 -5.248 1.00 1.00 H new ATOM 0 HG2 PRO A 14 11.689 0.413 -3.177 1.00 0.97 H new ATOM 0 HG3 PRO A 14 11.347 1.044 -4.776 1.00 0.97 H new ATOM 0 HD2 PRO A 14 10.188 2.168 -2.583 1.00 0.84 H new ATOM 0 HD3 PRO A 14 9.304 2.059 -4.093 1.00 0.84 H new ATOM 219 N THR A 15 9.906 -1.314 -0.880 1.00 0.80 N ATOM 220 CA THR A 15 10.235 -2.180 0.249 1.00 0.88 C ATOM 221 C THR A 15 8.992 -2.586 1.059 1.00 0.91 C ATOM 222 O THR A 15 9.043 -3.609 1.741 1.00 1.26 O ATOM 223 CB THR A 15 11.329 -1.483 1.085 1.00 1.07 C ATOM 224 OG1 THR A 15 12.440 -1.198 0.240 1.00 2.06 O ATOM 225 CG2 THR A 15 11.853 -2.300 2.266 1.00 1.99 C ATOM 0 H THR A 15 10.025 -0.320 -0.687 1.00 0.80 H new ATOM 0 HA THR A 15 10.630 -3.130 -0.110 1.00 0.88 H new ATOM 0 HB THR A 15 10.859 -0.590 1.497 1.00 1.07 H new ATOM 0 HG1 THR A 15 13.141 -0.753 0.760 1.00 2.06 H new ATOM 0 HG21 THR A 15 12.617 -1.729 2.793 1.00 1.99 H new ATOM 0 HG22 THR A 15 11.032 -2.522 2.947 1.00 1.99 H new ATOM 0 HG23 THR A 15 12.284 -3.232 1.901 1.00 1.99 H new ATOM 233 N GLU A 16 7.866 -1.866 0.970 1.00 0.70 N ATOM 234 CA GLU A 16 6.755 -2.026 1.919 1.00 0.83 C ATOM 235 C GLU A 16 5.419 -2.361 1.243 1.00 0.87 C ATOM 236 O GLU A 16 4.536 -2.928 1.894 1.00 1.38 O ATOM 237 CB GLU A 16 6.745 -0.811 2.867 1.00 0.97 C ATOM 238 CG GLU A 16 5.459 -0.060 3.143 1.00 1.81 C ATOM 239 CD GLU A 16 5.525 1.300 2.458 1.00 3.51 C ATOM 240 OE1 GLU A 16 5.395 1.297 1.228 1.00 4.98 O ATOM 241 OE2 GLU A 16 5.679 2.337 3.148 1.00 4.20 O ATOM 0 H GLU A 16 7.700 -1.165 0.248 1.00 0.70 H new ATOM 0 HA GLU A 16 6.913 -2.912 2.534 1.00 0.83 H new ATOM 0 HB2 GLU A 16 7.132 -1.150 3.828 1.00 0.97 H new ATOM 0 HB3 GLU A 16 7.460 -0.089 2.472 1.00 0.97 H new ATOM 0 HG2 GLU A 16 4.605 -0.627 2.774 1.00 1.81 H new ATOM 0 HG3 GLU A 16 5.318 0.065 4.217 1.00 1.81 H new ATOM 248 N LYS A 17 5.310 -2.105 -0.062 1.00 0.80 N ATOM 249 CA LYS A 17 4.218 -2.507 -0.948 1.00 0.79 C ATOM 250 C LYS A 17 3.627 -3.880 -0.618 1.00 0.90 C ATOM 251 O LYS A 17 4.267 -4.907 -0.852 1.00 1.48 O ATOM 252 CB LYS A 17 4.710 -2.485 -2.409 1.00 0.93 C ATOM 253 CG LYS A 17 6.090 -3.152 -2.603 1.00 2.07 C ATOM 254 CD LYS A 17 6.360 -3.655 -4.022 1.00 2.43 C ATOM 255 CE LYS A 17 5.488 -4.876 -4.345 1.00 3.71 C ATOM 256 NZ LYS A 17 5.891 -5.497 -5.621 1.00 4.25 N ATOM 0 H LYS A 17 6.028 -1.578 -0.559 1.00 0.80 H new ATOM 0 HA LYS A 17 3.413 -1.787 -0.799 1.00 0.79 H new ATOM 0 HB2 LYS A 17 3.978 -2.992 -3.038 1.00 0.93 H new ATOM 0 HB3 LYS A 17 4.763 -1.451 -2.751 1.00 0.93 H new ATOM 0 HG2 LYS A 17 6.866 -2.437 -2.331 1.00 2.07 H new ATOM 0 HG3 LYS A 17 6.174 -3.991 -1.912 1.00 2.07 H new ATOM 0 HD2 LYS A 17 6.158 -2.859 -4.739 1.00 2.43 H new ATOM 0 HD3 LYS A 17 7.413 -3.917 -4.125 1.00 2.43 H new ATOM 0 HE2 LYS A 17 5.569 -5.607 -3.540 1.00 3.71 H new ATOM 0 HE3 LYS A 17 4.442 -4.575 -4.398 1.00 3.71 H new ATOM 0 HZ1 LYS A 17 5.284 -6.320 -5.814 1.00 4.25 H new ATOM 0 HZ2 LYS A 17 5.791 -4.805 -6.391 1.00 4.25 H new ATOM 0 HZ3 LYS A 17 6.882 -5.805 -5.559 1.00 4.25 H new ATOM 270 N VAL A 18 2.393 -3.918 -0.127 1.00 0.61 N ATOM 271 CA VAL A 18 1.555 -5.097 -0.180 1.00 0.59 C ATOM 272 C VAL A 18 1.275 -5.431 -1.655 1.00 0.85 C ATOM 273 O VAL A 18 1.464 -4.580 -2.536 1.00 1.41 O ATOM 274 CB VAL A 18 0.287 -4.818 0.655 1.00 0.74 C ATOM 275 CG1 VAL A 18 -0.834 -5.858 0.586 1.00 1.68 C ATOM 276 CG2 VAL A 18 0.679 -4.722 2.130 1.00 1.56 C ATOM 0 H VAL A 18 1.947 -3.119 0.323 1.00 0.61 H new ATOM 0 HA VAL A 18 2.035 -5.976 0.251 1.00 0.59 H new ATOM 0 HB VAL A 18 -0.110 -3.901 0.220 1.00 0.74 H new ATOM 0 HG11 VAL A 18 -1.664 -5.541 1.217 1.00 1.68 H new ATOM 0 HG12 VAL A 18 -1.178 -5.955 -0.444 1.00 1.68 H new ATOM 0 HG13 VAL A 18 -0.460 -6.820 0.936 1.00 1.68 H new ATOM 0 HG21 VAL A 18 -0.209 -4.525 2.730 1.00 1.56 H new ATOM 0 HG22 VAL A 18 1.131 -5.661 2.448 1.00 1.56 H new ATOM 0 HG23 VAL A 18 1.395 -3.911 2.264 1.00 1.56 H new ATOM 286 N ASN A 19 0.717 -6.614 -1.934 1.00 0.92 N ATOM 287 CA ASN A 19 0.071 -6.915 -3.210 1.00 1.09 C ATOM 288 C ASN A 19 -1.325 -7.484 -2.984 1.00 0.92 C ATOM 289 O ASN A 19 -1.476 -8.426 -2.199 1.00 1.66 O ATOM 290 CB ASN A 19 0.944 -7.887 -4.007 1.00 1.86 C ATOM 291 CG ASN A 19 0.564 -7.937 -5.480 1.00 2.31 C ATOM 292 OD1 ASN A 19 1.289 -7.402 -6.314 1.00 3.41 O ATOM 293 ND2 ASN A 19 -0.504 -8.610 -5.863 1.00 3.21 N ATOM 0 H ASN A 19 0.702 -7.392 -1.275 1.00 0.92 H new ATOM 0 HA ASN A 19 -0.040 -5.995 -3.784 1.00 1.09 H new ATOM 0 HB2 ASN A 19 1.989 -7.591 -3.914 1.00 1.86 H new ATOM 0 HB3 ASN A 19 0.856 -8.885 -3.578 1.00 1.86 H new ATOM 0 HD21 ASN A 19 -0.730 -8.687 -6.855 1.00 3.21 H new ATOM 0 HD22 ASN A 19 -1.104 -9.053 -5.167 1.00 3.21 H new ATOM 300 N CYS A 20 -2.331 -6.922 -3.657 1.00 0.72 N ATOM 301 CA CYS A 20 -3.740 -7.281 -3.564 1.00 1.10 C ATOM 302 C CYS A 20 -4.392 -7.103 -4.944 1.00 1.22 C ATOM 303 O CYS A 20 -3.700 -7.094 -5.958 1.00 2.43 O ATOM 304 CB CYS A 20 -4.422 -6.401 -2.506 1.00 1.85 C ATOM 305 SG CYS A 20 -3.844 -6.769 -0.834 1.00 2.67 S ATOM 0 H CYS A 20 -2.171 -6.162 -4.318 1.00 0.72 H new ATOM 0 HA CYS A 20 -3.850 -8.322 -3.260 1.00 1.10 H new ATOM 0 HB2 CYS A 20 -4.232 -5.352 -2.731 1.00 1.85 H new ATOM 0 HB3 CYS A 20 -5.501 -6.547 -2.556 1.00 1.85 H new ATOM 0 HG CYS A 20 -3.694 -5.660 -0.173 1.00 2.67 H new ATOM 311 N LEU A 21 -5.720 -6.959 -4.955 1.00 1.02 N ATOM 312 CA LEU A 21 -6.637 -6.861 -6.084 1.00 0.98 C ATOM 313 C LEU A 21 -6.005 -6.124 -7.266 1.00 0.98 C ATOM 314 O LEU A 21 -5.674 -6.758 -8.268 1.00 1.60 O ATOM 315 CB LEU A 21 -7.929 -6.164 -5.610 1.00 1.31 C ATOM 316 CG LEU A 21 -8.915 -7.018 -4.784 1.00 1.35 C ATOM 317 CD1 LEU A 21 -8.308 -7.810 -3.615 1.00 2.01 C ATOM 318 CD2 LEU A 21 -9.978 -6.083 -4.203 1.00 2.12 C ATOM 0 H LEU A 21 -6.230 -6.903 -4.074 1.00 1.02 H new ATOM 0 HA LEU A 21 -6.874 -7.863 -6.441 1.00 0.98 H new ATOM 0 HB2 LEU A 21 -7.648 -5.296 -5.013 1.00 1.31 H new ATOM 0 HB3 LEU A 21 -8.456 -5.790 -6.488 1.00 1.31 H new ATOM 0 HG LEU A 21 -9.304 -7.763 -5.479 1.00 1.35 H new ATOM 0 HD11 LEU A 21 -9.094 -8.371 -3.109 1.00 2.01 H new ATOM 0 HD12 LEU A 21 -7.556 -8.501 -3.995 1.00 2.01 H new ATOM 0 HD13 LEU A 21 -7.843 -7.120 -2.911 1.00 2.01 H new ATOM 0 HD21 LEU A 21 -10.689 -6.662 -3.614 1.00 2.12 H new ATOM 0 HD22 LEU A 21 -9.499 -5.339 -3.566 1.00 2.12 H new ATOM 0 HD23 LEU A 21 -10.504 -5.581 -5.015 1.00 2.12 H new ATOM 330 N ASP A 22 -5.835 -4.805 -7.154 1.00 0.80 N ATOM 331 CA ASP A 22 -5.403 -3.941 -8.253 1.00 0.99 C ATOM 332 C ASP A 22 -4.393 -2.873 -7.828 1.00 0.78 C ATOM 333 O ASP A 22 -3.867 -2.166 -8.689 1.00 1.14 O ATOM 334 CB ASP A 22 -6.624 -3.228 -8.861 1.00 1.59 C ATOM 335 CG ASP A 22 -7.004 -1.992 -8.042 1.00 2.76 C ATOM 336 OD1 ASP A 22 -7.468 -2.183 -6.896 1.00 4.09 O ATOM 337 OD2 ASP A 22 -6.780 -0.854 -8.519 1.00 3.39 O ATOM 0 H ASP A 22 -5.996 -4.300 -6.283 1.00 0.80 H new ATOM 0 HA ASP A 22 -4.914 -4.593 -8.977 1.00 0.99 H new ATOM 0 HB2 ASP A 22 -6.404 -2.934 -9.887 1.00 1.59 H new ATOM 0 HB3 ASP A 22 -7.469 -3.916 -8.900 1.00 1.59 H new ATOM 342 N LYS A 23 -4.164 -2.680 -6.523 1.00 0.65 N ATOM 343 CA LYS A 23 -3.429 -1.524 -6.008 1.00 0.87 C ATOM 344 C LYS A 23 -2.623 -1.854 -4.778 1.00 0.59 C ATOM 345 O LYS A 23 -2.410 -3.025 -4.464 1.00 0.60 O ATOM 346 CB LYS A 23 -4.356 -0.313 -5.826 1.00 1.65 C ATOM 347 CG LYS A 23 -5.550 -0.495 -4.877 1.00 1.55 C ATOM 348 CD LYS A 23 -6.645 0.521 -5.236 1.00 1.97 C ATOM 349 CE LYS A 23 -7.983 0.076 -4.651 1.00 2.10 C ATOM 350 NZ LYS A 23 -9.106 0.871 -5.186 1.00 2.76 N ATOM 0 H LYS A 23 -4.484 -3.322 -5.797 1.00 0.65 H new ATOM 0 HA LYS A 23 -2.693 -1.240 -6.760 1.00 0.87 H new ATOM 0 HB2 LYS A 23 -3.757 0.522 -5.463 1.00 1.65 H new ATOM 0 HB3 LYS A 23 -4.740 -0.028 -6.806 1.00 1.65 H new ATOM 0 HG2 LYS A 23 -5.940 -1.510 -4.956 1.00 1.55 H new ATOM 0 HG3 LYS A 23 -5.232 -0.355 -3.844 1.00 1.55 H new ATOM 0 HD2 LYS A 23 -6.380 1.505 -4.850 1.00 1.97 H new ATOM 0 HD3 LYS A 23 -6.725 0.614 -6.319 1.00 1.97 H new ATOM 0 HE2 LYS A 23 -8.145 -0.978 -4.875 1.00 2.10 H new ATOM 0 HE3 LYS A 23 -7.955 0.171 -3.566 1.00 2.10 H new ATOM 0 HZ1 LYS A 23 -9.997 0.539 -4.765 1.00 2.76 H new ATOM 0 HZ2 LYS A 23 -8.964 1.874 -4.951 1.00 2.76 H new ATOM 0 HZ3 LYS A 23 -9.148 0.760 -6.219 1.00 2.76 H new ATOM 364 N PHE A 24 -2.181 -0.802 -4.106 1.00 0.60 N ATOM 365 CA PHE A 24 -1.150 -0.818 -3.079 1.00 0.64 C ATOM 366 C PHE A 24 -1.746 -0.461 -1.721 1.00 0.63 C ATOM 367 O PHE A 24 -2.636 0.392 -1.622 1.00 0.77 O ATOM 368 CB PHE A 24 -0.041 0.176 -3.440 1.00 0.96 C ATOM 369 CG PHE A 24 0.830 -0.256 -4.601 1.00 1.28 C ATOM 370 CD1 PHE A 24 1.976 -1.035 -4.361 1.00 2.90 C ATOM 371 CD2 PHE A 24 0.506 0.125 -5.918 1.00 1.60 C ATOM 372 CE1 PHE A 24 2.810 -1.414 -5.427 1.00 3.86 C ATOM 373 CE2 PHE A 24 1.341 -0.254 -6.983 1.00 2.11 C ATOM 374 CZ PHE A 24 2.493 -1.021 -6.738 1.00 3.16 C ATOM 0 H PHE A 24 -2.551 0.134 -4.271 1.00 0.60 H new ATOM 0 HA PHE A 24 -0.728 -1.822 -3.022 1.00 0.64 H new ATOM 0 HB2 PHE A 24 -0.495 1.137 -3.680 1.00 0.96 H new ATOM 0 HB3 PHE A 24 0.591 0.331 -2.565 1.00 0.96 H new ATOM 0 HD1 PHE A 24 2.216 -1.343 -3.354 1.00 2.90 H new ATOM 0 HD2 PHE A 24 -0.383 0.708 -6.109 1.00 1.60 H new ATOM 0 HE1 PHE A 24 3.693 -2.006 -5.239 1.00 3.86 H new ATOM 0 HE2 PHE A 24 1.097 0.045 -7.992 1.00 2.11 H new ATOM 0 HZ PHE A 24 3.135 -1.308 -7.558 1.00 3.16 H new ATOM 384 N TRP A 25 -1.213 -1.110 -0.688 1.00 0.54 N ATOM 385 CA TRP A 25 -1.472 -0.864 0.720 1.00 0.50 C ATOM 386 C TRP A 25 -0.121 -0.900 1.442 1.00 0.48 C ATOM 387 O TRP A 25 0.836 -1.495 0.927 1.00 0.71 O ATOM 388 CB TRP A 25 -2.412 -1.956 1.262 1.00 0.44 C ATOM 389 CG TRP A 25 -3.579 -2.308 0.382 1.00 0.46 C ATOM 390 CD1 TRP A 25 -3.631 -3.343 -0.490 1.00 0.63 C ATOM 391 CD2 TRP A 25 -4.846 -1.604 0.229 1.00 0.50 C ATOM 392 NE1 TRP A 25 -4.847 -3.330 -1.144 1.00 0.65 N ATOM 393 CE2 TRP A 25 -5.610 -2.247 -0.785 1.00 0.53 C ATOM 394 CE3 TRP A 25 -5.427 -0.480 0.843 1.00 0.76 C ATOM 395 CZ2 TRP A 25 -6.865 -1.780 -1.200 1.00 0.70 C ATOM 396 CZ3 TRP A 25 -6.700 -0.012 0.453 1.00 1.00 C ATOM 397 CH2 TRP A 25 -7.407 -0.641 -0.586 1.00 0.96 C ATOM 0 H TRP A 25 -0.546 -1.870 -0.826 1.00 0.54 H new ATOM 0 HA TRP A 25 -1.953 0.102 0.876 1.00 0.50 H new ATOM 0 HB2 TRP A 25 -1.827 -2.859 1.437 1.00 0.44 H new ATOM 0 HB3 TRP A 25 -2.795 -1.632 2.230 1.00 0.44 H new ATOM 0 HD1 TRP A 25 -2.844 -4.066 -0.649 1.00 0.63 H new ATOM 0 HE1 TRP A 25 -5.143 -4.040 -1.814 1.00 0.65 H new ATOM 0 HE3 TRP A 25 -4.890 0.034 1.626 1.00 0.76 H new ATOM 0 HZ2 TRP A 25 -7.407 -2.290 -1.982 1.00 0.70 H new ATOM 0 HZ3 TRP A 25 -7.135 0.838 0.958 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.361 -0.250 -0.909 1.00 0.96 H new ATOM 408 N HIS A 26 -0.044 -0.345 2.652 1.00 0.48 N ATOM 409 CA HIS A 26 1.024 -0.715 3.587 1.00 0.46 C ATOM 410 C HIS A 26 0.758 -2.105 4.127 1.00 0.40 C ATOM 411 O HIS A 26 -0.397 -2.525 4.196 1.00 0.39 O ATOM 412 CB HIS A 26 1.086 0.212 4.805 1.00 0.57 C ATOM 413 CG HIS A 26 1.541 1.579 4.436 1.00 0.67 C ATOM 414 ND1 HIS A 26 0.731 2.688 4.334 1.00 0.60 N ATOM 415 CD2 HIS A 26 2.794 1.893 4.024 1.00 0.79 C ATOM 416 CE1 HIS A 26 1.500 3.653 3.813 1.00 0.63 C ATOM 417 NE2 HIS A 26 2.752 3.205 3.621 1.00 0.75 N ATOM 0 H HIS A 26 -0.698 0.353 3.006 1.00 0.48 H new ATOM 0 HA HIS A 26 1.959 -0.650 3.030 1.00 0.46 H new ATOM 0 HB2 HIS A 26 0.101 0.269 5.269 1.00 0.57 H new ATOM 0 HB3 HIS A 26 1.764 -0.209 5.548 1.00 0.57 H new ATOM 0 HD2 HIS A 26 3.655 1.241 4.015 1.00 0.79 H new ATOM 0 HE1 HIS A 26 1.161 4.652 3.580 1.00 0.63 H new ATOM 0 HE2 HIS A 26 3.532 3.743 3.243 1.00 0.75 H new ATOM 425 N LYS A 27 1.806 -2.745 4.651 1.00 0.49 N ATOM 426 CA LYS A 27 1.722 -3.997 5.398 1.00 0.57 C ATOM 427 C LYS A 27 0.584 -3.956 6.422 1.00 0.50 C ATOM 428 O LYS A 27 -0.290 -4.822 6.422 1.00 0.57 O ATOM 429 CB LYS A 27 3.094 -4.231 6.041 1.00 0.82 C ATOM 430 CG LYS A 27 3.269 -5.646 6.592 1.00 1.13 C ATOM 431 CD LYS A 27 4.651 -5.748 7.253 1.00 1.78 C ATOM 432 CE LYS A 27 4.907 -7.115 7.884 1.00 2.69 C ATOM 433 NZ LYS A 27 4.848 -8.216 6.900 1.00 3.64 N ATOM 0 H LYS A 27 2.760 -2.396 4.564 1.00 0.49 H new ATOM 0 HA LYS A 27 1.483 -4.832 4.740 1.00 0.57 H new ATOM 0 HB2 LYS A 27 3.872 -4.037 5.302 1.00 0.82 H new ATOM 0 HB3 LYS A 27 3.236 -3.514 6.849 1.00 0.82 H new ATOM 0 HG2 LYS A 27 2.486 -5.869 7.317 1.00 1.13 H new ATOM 0 HG3 LYS A 27 3.179 -6.378 5.790 1.00 1.13 H new ATOM 0 HD2 LYS A 27 5.421 -5.547 6.508 1.00 1.78 H new ATOM 0 HD3 LYS A 27 4.740 -4.977 8.019 1.00 1.78 H new ATOM 0 HE2 LYS A 27 5.886 -7.112 8.362 1.00 2.69 H new ATOM 0 HE3 LYS A 27 4.170 -7.293 8.667 1.00 2.69 H new ATOM 0 HZ1 LYS A 27 5.095 -9.112 7.366 1.00 3.64 H new ATOM 0 HZ2 LYS A 27 3.886 -8.282 6.510 1.00 3.64 H new ATOM 0 HZ3 LYS A 27 5.521 -8.030 6.130 1.00 3.64 H new ATOM 447 N ALA A 28 0.570 -2.915 7.255 1.00 0.60 N ATOM 448 CA ALA A 28 -0.419 -2.697 8.303 1.00 0.75 C ATOM 449 C ALA A 28 -1.791 -2.229 7.794 1.00 0.55 C ATOM 450 O ALA A 28 -2.739 -2.200 8.580 1.00 0.70 O ATOM 451 CB ALA A 28 0.147 -1.646 9.256 1.00 1.17 C ATOM 0 H ALA A 28 1.273 -2.177 7.215 1.00 0.60 H new ATOM 0 HA ALA A 28 -0.597 -3.657 8.788 1.00 0.75 H new ATOM 0 HB1 ALA A 28 -0.569 -1.457 10.056 1.00 1.17 H new ATOM 0 HB2 ALA A 28 1.082 -2.008 9.684 1.00 1.17 H new ATOM 0 HB3 ALA A 28 0.333 -0.721 8.709 1.00 1.17 H new ATOM 457 N CYS A 29 -1.912 -1.848 6.521 1.00 0.36 N ATOM 458 CA CYS A 29 -3.115 -1.292 5.915 1.00 0.41 C ATOM 459 C CYS A 29 -3.817 -2.295 4.984 1.00 0.48 C ATOM 460 O CYS A 29 -4.776 -1.912 4.311 1.00 0.62 O ATOM 461 CB CYS A 29 -2.749 0.001 5.177 1.00 0.45 C ATOM 462 SG CYS A 29 -2.235 1.311 6.338 1.00 0.55 S ATOM 0 H CYS A 29 -1.139 -1.923 5.859 1.00 0.36 H new ATOM 0 HA CYS A 29 -3.831 -1.068 6.705 1.00 0.41 H new ATOM 0 HB2 CYS A 29 -1.943 -0.198 4.471 1.00 0.45 H new ATOM 0 HB3 CYS A 29 -3.605 0.344 4.595 1.00 0.45 H new ATOM 0 HG CYS A 29 -3.266 1.719 7.016 1.00 0.55 H new ATOM 467 N PHE A 30 -3.401 -3.569 4.972 1.00 0.68 N ATOM 468 CA PHE A 30 -4.067 -4.632 4.218 1.00 0.77 C ATOM 469 C PHE A 30 -5.577 -4.607 4.474 1.00 0.90 C ATOM 470 O PHE A 30 -6.019 -4.464 5.621 1.00 2.21 O ATOM 471 CB PHE A 30 -3.473 -6.006 4.571 1.00 1.39 C ATOM 472 CG PHE A 30 -4.033 -7.147 3.733 1.00 1.42 C ATOM 473 CD1 PHE A 30 -5.310 -7.680 4.003 1.00 2.36 C ATOM 474 CD2 PHE A 30 -3.284 -7.679 2.668 1.00 2.28 C ATOM 475 CE1 PHE A 30 -5.844 -8.697 3.192 1.00 2.33 C ATOM 476 CE2 PHE A 30 -3.816 -8.697 1.857 1.00 2.38 C ATOM 477 CZ PHE A 30 -5.105 -9.196 2.105 1.00 1.54 C ATOM 478 OXT PHE A 30 -6.323 -4.738 3.479 1.00 1.41 O ATOM 0 H PHE A 30 -2.584 -3.890 5.492 1.00 0.68 H new ATOM 0 HA PHE A 30 -3.899 -4.456 3.156 1.00 0.77 H new ATOM 0 HB2 PHE A 30 -2.391 -5.969 4.442 1.00 1.39 H new ATOM 0 HB3 PHE A 30 -3.661 -6.214 5.624 1.00 1.39 H new ATOM 0 HD1 PHE A 30 -5.882 -7.305 4.839 1.00 2.36 H new ATOM 0 HD2 PHE A 30 -2.291 -7.302 2.471 1.00 2.28 H new ATOM 0 HE1 PHE A 30 -6.825 -9.096 3.405 1.00 2.33 H new ATOM 0 HE2 PHE A 30 -3.232 -9.096 1.041 1.00 2.38 H new ATOM 0 HZ PHE A 30 -5.526 -9.958 1.465 1.00 1.54 H new