USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.13) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 35:sc= 0.364 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.586 K(o=-0.59,f=-4.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.0166) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.271 4.349 3.165 1.00 0.00 N ATOM 19 CA CYS A 2 8.695 3.023 2.780 1.00 0.00 C ATOM 20 C CYS A 2 7.538 2.659 3.716 1.00 0.00 C ATOM 21 O CYS A 2 7.610 2.863 4.914 1.00 0.00 O ATOM 22 CB CYS A 2 9.845 2.023 2.932 1.00 0.00 C ATOM 23 SG CYS A 2 10.389 1.477 1.294 1.00 0.00 S ATOM 0 HA CYS A 2 8.296 3.027 1.766 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.675 2.485 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.521 1.167 3.524 1.00 0.00 H new ATOM 28 N LYS A 3 6.473 2.122 3.177 1.00 0.00 N ATOM 29 CA LYS A 3 5.306 1.742 4.031 1.00 0.00 C ATOM 30 C LYS A 3 5.362 0.249 4.371 1.00 0.00 C ATOM 31 O LYS A 3 5.798 -0.561 3.574 1.00 0.00 O ATOM 32 CB LYS A 3 4.068 2.056 3.187 1.00 0.00 C ATOM 33 CG LYS A 3 3.920 3.572 3.034 1.00 0.00 C ATOM 34 CD LYS A 3 2.889 4.093 4.039 1.00 0.00 C ATOM 35 CE LYS A 3 2.141 5.289 3.437 1.00 0.00 C ATOM 36 NZ LYS A 3 3.143 6.393 3.378 1.00 0.00 N ATOM 0 H LYS A 3 6.361 1.930 2.182 1.00 0.00 H new ATOM 0 HA LYS A 3 5.297 2.283 4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.156 1.589 2.206 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.178 1.640 3.660 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.881 4.059 3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.608 3.816 2.019 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.184 3.302 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.385 4.389 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.757 5.053 2.444 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.285 5.567 4.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.656 7.295 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.657 6.444 4.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.816 6.210 2.607 1.00 0.00 H new ATOM 50 N GLY A 4 4.925 -0.117 5.550 1.00 0.00 N ATOM 51 CA GLY A 4 4.952 -1.554 5.953 1.00 0.00 C ATOM 52 C GLY A 4 3.667 -2.248 5.496 1.00 0.00 C ATOM 53 O GLY A 4 3.387 -2.341 4.316 1.00 0.00 O ATOM 0 H GLY A 4 4.550 0.521 6.252 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.818 -2.048 5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.054 -1.635 7.035 1.00 0.00 H new ATOM 57 N PHE A 5 2.887 -2.740 6.427 1.00 0.00 N ATOM 58 CA PHE A 5 1.617 -3.437 6.062 1.00 0.00 C ATOM 59 C PHE A 5 0.483 -2.993 6.995 1.00 0.00 C ATOM 60 O PHE A 5 0.604 -3.056 8.205 1.00 0.00 O ATOM 61 CB PHE A 5 1.922 -4.929 6.244 1.00 0.00 C ATOM 62 CG PHE A 5 0.697 -5.749 5.905 1.00 0.00 C ATOM 63 CD1 PHE A 5 0.167 -5.719 4.609 1.00 0.00 C ATOM 64 CD2 PHE A 5 0.093 -6.540 6.890 1.00 0.00 C ATOM 65 CE1 PHE A 5 -0.966 -6.479 4.299 1.00 0.00 C ATOM 66 CE2 PHE A 5 -1.040 -7.300 6.579 1.00 0.00 C ATOM 67 CZ PHE A 5 -1.570 -7.270 5.284 1.00 0.00 C ATOM 0 H PHE A 5 3.077 -2.688 7.428 1.00 0.00 H new ATOM 0 HA PHE A 5 1.293 -3.210 5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.754 -5.220 5.603 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.228 -5.124 7.272 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.633 -5.109 3.849 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.502 -6.563 7.889 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.375 -6.456 3.300 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.506 -7.910 7.339 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.445 -7.857 5.045 1.00 0.00 H new ATOM 77 N GLY A 6 -0.613 -2.543 6.439 1.00 0.00 N ATOM 78 CA GLY A 6 -1.758 -2.091 7.285 1.00 0.00 C ATOM 79 C GLY A 6 -1.552 -0.630 7.695 1.00 0.00 C ATOM 80 O GLY A 6 -1.745 -0.266 8.840 1.00 0.00 O ATOM 0 H GLY A 6 -0.764 -2.469 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.693 -2.196 6.735 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.838 -2.720 8.172 1.00 0.00 H new ATOM 84 N LYS A 7 -1.164 0.209 6.765 1.00 0.00 N ATOM 85 CA LYS A 7 -0.946 1.652 7.089 1.00 0.00 C ATOM 86 C LYS A 7 -1.618 2.528 6.028 1.00 0.00 C ATOM 87 O LYS A 7 -1.525 2.258 4.845 1.00 0.00 O ATOM 88 CB LYS A 7 0.573 1.845 7.070 1.00 0.00 C ATOM 89 CG LYS A 7 1.087 1.996 8.505 1.00 0.00 C ATOM 90 CD LYS A 7 0.751 3.398 9.026 1.00 0.00 C ATOM 91 CE LYS A 7 1.021 3.469 10.533 1.00 0.00 C ATOM 92 NZ LYS A 7 2.466 3.817 10.658 1.00 0.00 N ATOM 0 H LYS A 7 -0.989 -0.045 5.793 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.372 1.931 8.053 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.053 0.993 6.588 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.831 2.728 6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.633 1.240 9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.165 1.834 8.535 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.351 4.144 8.504 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.294 3.631 8.823 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.393 4.221 11.010 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.802 2.517 11.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.722 3.883 11.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.041 3.080 10.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.644 4.731 10.195 1.00 0.00 H new ATOM 106 N SER A 8 -2.300 3.566 6.451 1.00 0.00 N ATOM 107 CA SER A 8 -3.006 4.474 5.486 1.00 0.00 C ATOM 108 C SER A 8 -2.131 4.774 4.258 1.00 0.00 C ATOM 109 O SER A 8 -1.016 5.249 4.376 1.00 0.00 O ATOM 110 CB SER A 8 -3.288 5.756 6.274 1.00 0.00 C ATOM 111 OG SER A 8 -2.067 6.276 6.790 1.00 0.00 O ATOM 0 H SER A 8 -2.400 3.827 7.432 1.00 0.00 H new ATOM 0 HA SER A 8 -3.919 4.017 5.103 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.766 6.494 5.629 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.981 5.549 7.090 1.00 0.00 H new ATOM 0 HG SER A 8 -1.344 6.112 6.149 1.00 0.00 H new ATOM 117 N CYS A 9 -2.635 4.492 3.082 1.00 0.00 N ATOM 118 CA CYS A 9 -1.849 4.747 1.835 1.00 0.00 C ATOM 119 C CYS A 9 -2.779 5.220 0.710 1.00 0.00 C ATOM 120 O CYS A 9 -3.893 4.747 0.573 1.00 0.00 O ATOM 121 CB CYS A 9 -1.219 3.394 1.484 1.00 0.00 C ATOM 122 SG CYS A 9 -0.601 3.423 -0.220 1.00 0.00 S ATOM 0 H CYS A 9 -3.562 4.094 2.931 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.097 5.524 1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.403 3.174 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.956 2.599 1.599 1.00 0.00 H new ATOM 127 N VAL A 10 -2.324 6.144 -0.099 1.00 0.00 N ATOM 128 CA VAL A 10 -3.172 6.648 -1.224 1.00 0.00 C ATOM 129 C VAL A 10 -2.723 5.996 -2.542 1.00 0.00 C ATOM 130 O VAL A 10 -1.605 6.190 -2.975 1.00 0.00 O ATOM 131 CB VAL A 10 -2.939 8.165 -1.261 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.749 8.783 -2.406 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.382 8.788 0.067 1.00 0.00 C ATOM 0 H VAL A 10 -1.401 6.572 -0.029 1.00 0.00 H new ATOM 0 HA VAL A 10 -4.227 6.411 -1.089 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.878 8.360 -1.418 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.582 9.860 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -3.433 8.345 -3.353 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.809 8.584 -2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.215 9.865 0.037 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.442 8.589 0.227 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.805 8.354 0.883 1.00 0.00 H new ATOM 143 N PRO A 11 -3.613 5.239 -3.138 1.00 0.00 N ATOM 144 CA PRO A 11 -3.294 4.556 -4.419 1.00 0.00 C ATOM 145 C PRO A 11 -3.262 5.566 -5.575 1.00 0.00 C ATOM 146 O PRO A 11 -4.045 6.497 -5.618 1.00 0.00 O ATOM 147 CB PRO A 11 -4.438 3.560 -4.589 1.00 0.00 C ATOM 148 CG PRO A 11 -5.575 4.132 -3.803 1.00 0.00 C ATOM 149 CD PRO A 11 -4.979 4.948 -2.684 1.00 0.00 C ATOM 0 HA PRO A 11 -2.316 4.074 -4.416 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.705 3.442 -5.639 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.160 2.573 -4.218 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.207 4.753 -4.438 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.206 3.337 -3.405 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.545 5.864 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.977 4.395 -1.745 1.00 0.00 H new ATOM 157 N GLY A 12 -2.361 5.387 -6.509 1.00 0.00 N ATOM 158 CA GLY A 12 -2.269 6.332 -7.664 1.00 0.00 C ATOM 159 C GLY A 12 -0.804 6.481 -8.084 1.00 0.00 C ATOM 160 O GLY A 12 -0.453 6.253 -9.226 1.00 0.00 O ATOM 0 H GLY A 12 -1.683 4.625 -6.521 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.862 5.961 -8.500 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.680 7.303 -7.387 1.00 0.00 H new ATOM 164 N LYS A 13 0.052 6.858 -7.166 1.00 0.00 N ATOM 165 CA LYS A 13 1.501 7.018 -7.502 1.00 0.00 C ATOM 166 C LYS A 13 2.342 5.927 -6.813 1.00 0.00 C ATOM 167 O LYS A 13 3.549 6.040 -6.716 1.00 0.00 O ATOM 168 CB LYS A 13 1.874 8.406 -6.973 1.00 0.00 C ATOM 169 CG LYS A 13 3.181 8.872 -7.620 1.00 0.00 C ATOM 170 CD LYS A 13 2.938 10.170 -8.395 1.00 0.00 C ATOM 171 CE LYS A 13 3.017 9.895 -9.900 1.00 0.00 C ATOM 172 NZ LYS A 13 4.398 10.295 -10.295 1.00 0.00 N ATOM 0 H LYS A 13 -0.191 7.062 -6.197 1.00 0.00 H new ATOM 0 HA LYS A 13 1.689 6.922 -8.571 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.076 9.115 -7.192 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.985 8.375 -5.889 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.941 9.031 -6.855 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.561 8.102 -8.291 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.960 10.579 -8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.679 10.918 -8.113 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.833 8.843 -10.119 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.269 10.470 -10.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.528 10.135 -11.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.542 11.303 -10.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.089 9.727 -9.765 1.00 0.00 H new ATOM 186 N ASN A 14 1.710 4.871 -6.341 1.00 0.00 N ATOM 187 CA ASN A 14 2.453 3.762 -5.660 1.00 0.00 C ATOM 188 C ASN A 14 3.222 4.288 -4.438 1.00 0.00 C ATOM 189 O ASN A 14 4.395 4.606 -4.516 1.00 0.00 O ATOM 190 CB ASN A 14 3.409 3.200 -6.718 1.00 0.00 C ATOM 191 CG ASN A 14 3.535 1.685 -6.537 1.00 0.00 C ATOM 192 OD1 ASN A 14 4.511 1.206 -5.994 1.00 0.00 O ATOM 193 ND2 ASN A 14 2.580 0.905 -6.968 1.00 0.00 N ATOM 0 H ASN A 14 0.701 4.733 -6.401 1.00 0.00 H new ATOM 0 HA ASN A 14 1.778 2.993 -5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.038 3.428 -7.717 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.388 3.671 -6.626 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.654 -0.105 -6.849 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.760 1.306 -7.424 1.00 0.00 H new ATOM 200 N GLU A 15 2.564 4.376 -3.308 1.00 0.00 N ATOM 201 CA GLU A 15 3.247 4.876 -2.076 1.00 0.00 C ATOM 202 C GLU A 15 3.546 3.710 -1.126 1.00 0.00 C ATOM 203 O GLU A 15 3.023 3.639 -0.030 1.00 0.00 O ATOM 204 CB GLU A 15 2.259 5.857 -1.436 1.00 0.00 C ATOM 205 CG GLU A 15 2.382 7.223 -2.119 1.00 0.00 C ATOM 206 CD GLU A 15 1.125 7.505 -2.946 1.00 0.00 C ATOM 207 OE1 GLU A 15 1.070 7.057 -4.080 1.00 0.00 O ATOM 208 OE2 GLU A 15 0.240 8.167 -2.432 1.00 0.00 O ATOM 0 H GLU A 15 1.583 4.123 -3.186 1.00 0.00 H new ATOM 0 HA GLU A 15 4.201 5.354 -2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.241 5.480 -1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.463 5.952 -0.370 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.518 8.003 -1.370 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.262 7.241 -2.761 1.00 0.00 H new ATOM 215 N CYS A 16 4.384 2.793 -1.542 1.00 0.00 N ATOM 216 CA CYS A 16 4.721 1.629 -0.667 1.00 0.00 C ATOM 217 C CYS A 16 6.151 1.149 -0.943 1.00 0.00 C ATOM 218 O CYS A 16 6.776 1.548 -1.909 1.00 0.00 O ATOM 219 CB CYS A 16 3.709 0.546 -1.042 1.00 0.00 C ATOM 220 SG CYS A 16 2.230 0.711 -0.009 1.00 0.00 S ATOM 0 H CYS A 16 4.849 2.801 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 16 4.674 1.883 0.392 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.441 0.634 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.151 -0.441 -0.907 1.00 0.00 H new ATOM 225 N CYS A 17 6.672 0.292 -0.099 1.00 0.00 N ATOM 226 CA CYS A 17 8.063 -0.220 -0.305 1.00 0.00 C ATOM 227 C CYS A 17 8.087 -1.272 -1.423 1.00 0.00 C ATOM 228 O CYS A 17 7.055 -1.721 -1.885 1.00 0.00 O ATOM 229 CB CYS A 17 8.458 -0.845 1.036 1.00 0.00 C ATOM 230 SG CYS A 17 10.213 -0.536 1.355 1.00 0.00 S ATOM 0 H CYS A 17 6.194 -0.075 0.724 1.00 0.00 H new ATOM 0 HA CYS A 17 8.752 0.569 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.852 -0.423 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.264 -1.917 1.020 1.00 0.00 H new ATOM 235 N SER A 18 9.262 -1.666 -1.860 1.00 0.00 N ATOM 236 CA SER A 18 9.361 -2.689 -2.951 1.00 0.00 C ATOM 237 C SER A 18 8.627 -3.975 -2.546 1.00 0.00 C ATOM 238 O SER A 18 8.847 -4.515 -1.478 1.00 0.00 O ATOM 239 CB SER A 18 10.859 -2.957 -3.120 1.00 0.00 C ATOM 240 OG SER A 18 11.137 -3.227 -4.488 1.00 0.00 O ATOM 0 H SER A 18 10.156 -1.323 -1.508 1.00 0.00 H new ATOM 0 HA SER A 18 8.904 -2.342 -3.878 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.435 -2.095 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 18 11.161 -3.803 -2.502 1.00 0.00 H new ATOM 0 HG SER A 18 12.096 -3.397 -4.600 1.00 0.00 H new ATOM 246 N GLY A 19 7.746 -4.460 -3.389 1.00 0.00 N ATOM 247 CA GLY A 19 6.983 -5.702 -3.055 1.00 0.00 C ATOM 248 C GLY A 19 5.594 -5.323 -2.530 1.00 0.00 C ATOM 249 O GLY A 19 4.612 -5.979 -2.824 1.00 0.00 O ATOM 0 H GLY A 19 7.523 -4.048 -4.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.890 -6.333 -3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.521 -6.282 -2.305 1.00 0.00 H new ATOM 253 N TYR A 20 5.506 -4.266 -1.758 1.00 0.00 N ATOM 254 CA TYR A 20 4.185 -3.836 -1.212 1.00 0.00 C ATOM 255 C TYR A 20 3.580 -2.733 -2.090 1.00 0.00 C ATOM 256 O TYR A 20 4.283 -1.897 -2.625 1.00 0.00 O ATOM 257 CB TYR A 20 4.491 -3.299 0.189 1.00 0.00 C ATOM 258 CG TYR A 20 4.589 -4.451 1.162 1.00 0.00 C ATOM 259 CD1 TYR A 20 5.809 -5.112 1.343 1.00 0.00 C ATOM 260 CD2 TYR A 20 3.459 -4.857 1.882 1.00 0.00 C ATOM 261 CE1 TYR A 20 5.900 -6.180 2.245 1.00 0.00 C ATOM 262 CE2 TYR A 20 3.549 -5.924 2.783 1.00 0.00 C ATOM 263 CZ TYR A 20 4.769 -6.586 2.965 1.00 0.00 C ATOM 264 OH TYR A 20 4.858 -7.638 3.855 1.00 0.00 O ATOM 0 H TYR A 20 6.296 -3.683 -1.483 1.00 0.00 H new ATOM 0 HA TYR A 20 3.464 -4.653 -1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.425 -2.738 0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.708 -2.609 0.504 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.680 -4.799 0.787 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.518 -4.347 1.742 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.842 -6.690 2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.677 -6.237 3.338 1.00 0.00 H new ATOM 0 HH TYR A 20 3.984 -7.789 4.271 1.00 0.00 H new ATOM 274 N ALA A 21 2.279 -2.729 -2.237 1.00 0.00 N ATOM 275 CA ALA A 21 1.612 -1.686 -3.074 1.00 0.00 C ATOM 276 C ALA A 21 0.382 -1.133 -2.344 1.00 0.00 C ATOM 277 O ALA A 21 0.031 -1.588 -1.273 1.00 0.00 O ATOM 278 CB ALA A 21 1.197 -2.414 -4.354 1.00 0.00 C ATOM 0 H ALA A 21 1.647 -3.407 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 21 2.265 -0.839 -3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.698 -1.715 -5.025 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.082 -2.819 -4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.515 -3.227 -4.105 1.00 0.00 H new ATOM 284 N CYS A 22 -0.275 -0.154 -2.914 1.00 0.00 N ATOM 285 CA CYS A 22 -1.482 0.425 -2.247 1.00 0.00 C ATOM 286 C CYS A 22 -2.746 -0.306 -2.717 1.00 0.00 C ATOM 287 O CYS A 22 -3.052 -0.342 -3.895 1.00 0.00 O ATOM 288 CB CYS A 22 -1.509 1.894 -2.673 1.00 0.00 C ATOM 289 SG CYS A 22 -2.202 2.894 -1.334 1.00 0.00 S ATOM 0 H CYS A 22 -0.029 0.268 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.446 0.323 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.501 2.234 -2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.107 2.011 -3.577 1.00 0.00 H new ATOM 294 N ASN A 23 -3.478 -0.894 -1.801 1.00 0.00 N ATOM 295 CA ASN A 23 -4.722 -1.632 -2.184 1.00 0.00 C ATOM 296 C ASN A 23 -5.960 -0.744 -1.999 1.00 0.00 C ATOM 297 O ASN A 23 -5.875 0.359 -1.491 1.00 0.00 O ATOM 298 CB ASN A 23 -4.778 -2.836 -1.237 1.00 0.00 C ATOM 299 CG ASN A 23 -5.108 -4.100 -2.034 1.00 0.00 C ATOM 300 OD1 ASN A 23 -6.174 -4.212 -2.606 1.00 0.00 O ATOM 301 ND2 ASN A 23 -4.232 -5.066 -2.097 1.00 0.00 N ATOM 0 H ASN A 23 -3.267 -0.894 -0.803 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.710 -1.934 -3.231 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.822 -2.955 -0.726 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.532 -2.672 -0.467 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.443 -5.912 -2.626 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.336 -4.974 -1.618 1.00 0.00 H new ATOM 308 N SER A 24 -7.110 -1.221 -2.414 1.00 0.00 N ATOM 309 CA SER A 24 -8.362 -0.413 -2.271 1.00 0.00 C ATOM 310 C SER A 24 -9.283 -0.992 -1.184 1.00 0.00 C ATOM 311 O SER A 24 -10.202 -0.332 -0.739 1.00 0.00 O ATOM 312 CB SER A 24 -9.041 -0.488 -3.639 1.00 0.00 C ATOM 313 OG SER A 24 -8.445 0.463 -4.511 1.00 0.00 O ATOM 0 H SER A 24 -7.235 -2.136 -2.846 1.00 0.00 H new ATOM 0 HA SER A 24 -8.143 0.611 -1.970 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.941 -1.491 -4.053 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.108 -0.289 -3.540 1.00 0.00 H new ATOM 0 HG SER A 24 -8.877 0.417 -5.390 1.00 0.00 H new ATOM 319 N ARG A 25 -9.051 -2.214 -0.754 1.00 0.00 N ATOM 320 CA ARG A 25 -9.923 -2.820 0.305 1.00 0.00 C ATOM 321 C ARG A 25 -9.901 -1.955 1.569 1.00 0.00 C ATOM 322 O ARG A 25 -10.928 -1.501 2.038 1.00 0.00 O ATOM 323 CB ARG A 25 -9.320 -4.198 0.589 1.00 0.00 C ATOM 324 CG ARG A 25 -9.761 -5.184 -0.496 1.00 0.00 C ATOM 325 CD ARG A 25 -8.530 -5.740 -1.215 1.00 0.00 C ATOM 326 NE ARG A 25 -8.766 -5.471 -2.666 1.00 0.00 N ATOM 327 CZ ARG A 25 -9.624 -6.191 -3.357 1.00 0.00 C ATOM 328 NH1 ARG A 25 -10.008 -7.371 -2.929 1.00 0.00 N ATOM 329 NH2 ARG A 25 -10.092 -5.727 -4.487 1.00 0.00 N ATOM 0 H ARG A 25 -8.298 -2.814 -1.090 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.963 -2.892 -0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.232 -4.132 0.615 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.641 -4.552 1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.333 -5.998 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.417 -4.686 -1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.619 -5.253 -0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.413 -6.807 -1.027 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.255 -4.719 -3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.641 -7.740 -2.052 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.674 -7.919 -3.474 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.792 -4.813 -4.827 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.757 -6.279 -5.028 1.00 0.00 H new ATOM 343 N ASP A 26 -8.736 -1.719 2.116 1.00 0.00 N ATOM 344 CA ASP A 26 -8.634 -0.875 3.345 1.00 0.00 C ATOM 345 C ASP A 26 -7.900 0.441 3.037 1.00 0.00 C ATOM 346 O ASP A 26 -7.633 1.226 3.929 1.00 0.00 O ATOM 347 CB ASP A 26 -7.824 -1.716 4.332 1.00 0.00 C ATOM 348 CG ASP A 26 -8.767 -2.514 5.234 1.00 0.00 C ATOM 349 OD1 ASP A 26 -9.275 -3.526 4.779 1.00 0.00 O ATOM 350 OD2 ASP A 26 -8.961 -2.103 6.366 1.00 0.00 O ATOM 0 H ASP A 26 -7.848 -2.076 1.763 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.614 -0.604 3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.165 -2.394 3.790 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.188 -1.070 4.937 1.00 0.00 H new ATOM 355 N LYS A 27 -7.573 0.686 1.783 1.00 0.00 N ATOM 356 CA LYS A 27 -6.855 1.946 1.410 1.00 0.00 C ATOM 357 C LYS A 27 -5.520 2.049 2.164 1.00 0.00 C ATOM 358 O LYS A 27 -5.185 3.083 2.712 1.00 0.00 O ATOM 359 CB LYS A 27 -7.803 3.082 1.810 1.00 0.00 C ATOM 360 CG LYS A 27 -7.632 4.255 0.843 1.00 0.00 C ATOM 361 CD LYS A 27 -7.900 5.566 1.583 1.00 0.00 C ATOM 362 CE LYS A 27 -7.288 6.730 0.799 1.00 0.00 C ATOM 363 NZ LYS A 27 -7.852 7.959 1.427 1.00 0.00 N ATOM 0 H LYS A 27 -7.776 0.062 1.002 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.612 1.981 0.348 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.835 2.731 1.794 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.592 3.404 2.830 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.623 4.257 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.319 4.152 0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.973 5.717 1.700 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.473 5.524 2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.200 6.719 0.862 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.547 6.673 -0.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.478 8.800 0.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.889 7.946 1.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.583 7.990 2.431 1.00 0.00 H new ATOM 377 N TRP A 28 -4.755 0.982 2.190 1.00 0.00 N ATOM 378 CA TRP A 28 -3.440 1.018 2.905 1.00 0.00 C ATOM 379 C TRP A 28 -2.368 0.237 2.131 1.00 0.00 C ATOM 380 O TRP A 28 -2.582 -0.180 1.008 1.00 0.00 O ATOM 381 CB TRP A 28 -3.696 0.406 4.298 1.00 0.00 C ATOM 382 CG TRP A 28 -4.222 -1.004 4.222 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.237 -1.801 3.124 1.00 0.00 C ATOM 384 CD2 TRP A 28 -4.803 -1.792 5.300 1.00 0.00 C ATOM 385 NE1 TRP A 28 -4.794 -3.021 3.464 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.157 -3.064 4.795 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.055 -1.523 6.657 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -5.743 -4.037 5.608 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.643 -2.499 7.479 1.00 0.00 C ATOM 390 CH2 TRP A 28 -5.986 -3.753 6.955 1.00 0.00 C ATOM 0 H TRP A 28 -4.984 0.091 1.748 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.061 2.036 2.991 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.769 0.414 4.871 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.410 1.028 4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.873 -1.528 2.144 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.921 -3.794 2.811 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.795 -0.560 7.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.006 -5.001 5.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.832 -2.282 8.520 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.438 -4.499 7.592 1.00 0.00 H new ATOM 401 N CYS A 29 -1.209 0.050 2.718 1.00 0.00 N ATOM 402 CA CYS A 29 -0.120 -0.690 2.011 1.00 0.00 C ATOM 403 C CYS A 29 -0.304 -2.203 2.173 1.00 0.00 C ATOM 404 O CYS A 29 -0.371 -2.719 3.274 1.00 0.00 O ATOM 405 CB CYS A 29 1.181 -0.229 2.672 1.00 0.00 C ATOM 406 SG CYS A 29 2.568 -0.533 1.548 1.00 0.00 S ATOM 0 H CYS A 29 -0.972 0.378 3.654 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.121 -0.488 0.940 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.122 0.832 2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.335 -0.763 3.610 1.00 0.00 H new ATOM 411 N LYS A 30 -0.387 -2.911 1.075 1.00 0.00 N ATOM 412 CA LYS A 30 -0.565 -4.393 1.134 1.00 0.00 C ATOM 413 C LYS A 30 0.345 -5.073 0.102 1.00 0.00 C ATOM 414 O LYS A 30 0.558 -4.563 -0.981 1.00 0.00 O ATOM 415 CB LYS A 30 -2.041 -4.623 0.794 1.00 0.00 C ATOM 416 CG LYS A 30 -2.359 -6.122 0.849 1.00 0.00 C ATOM 417 CD LYS A 30 -3.538 -6.365 1.797 1.00 0.00 C ATOM 418 CE LYS A 30 -4.753 -6.856 0.999 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.478 -8.291 0.685 1.00 0.00 N ATOM 0 H LYS A 30 -0.339 -2.522 0.133 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.303 -4.809 2.107 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.674 -4.082 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.260 -4.232 -0.199 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.600 -6.489 -0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.485 -6.677 1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.264 -7.103 2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.787 -5.445 2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.670 -6.751 1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.884 -6.274 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.578 -8.448 -0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.510 -8.531 0.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.154 -8.894 1.196 1.00 0.00 H new ATOM 433 N VAL A 31 0.883 -6.222 0.435 1.00 0.00 N ATOM 434 CA VAL A 31 1.784 -6.944 -0.520 1.00 0.00 C ATOM 435 C VAL A 31 1.008 -7.366 -1.779 1.00 0.00 C ATOM 436 O VAL A 31 -0.191 -7.574 -1.740 1.00 0.00 O ATOM 437 CB VAL A 31 2.286 -8.172 0.255 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.164 -9.209 0.388 1.00 0.00 C ATOM 439 CG2 VAL A 31 3.470 -8.796 -0.488 1.00 0.00 C ATOM 0 H VAL A 31 0.737 -6.692 1.328 1.00 0.00 H new ATOM 0 HA VAL A 31 2.608 -6.318 -0.862 1.00 0.00 H new ATOM 0 HB VAL A 31 2.600 -7.858 1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.532 -10.075 0.939 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.323 -8.769 0.924 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.838 -9.522 -0.604 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.826 -9.667 0.062 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.154 -9.101 -1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.274 -8.065 -0.570 1.00 0.00 H new