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+ -163:sc= -0.0663 (180deg=-0.259) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0234) USER MOD Single : A 14 ASN : amide:sc= 0.00746 K(o=0.0075,f=-0.72) 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= -0.514 K(o=-0.51,f=-1.3) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0032 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= -0.0481 (180deg=-0.0481) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 0.557 3.004 -9.795 1.00 0.00 N ATOM 19 CA CYS A 2 0.279 2.139 -8.607 1.00 0.00 C ATOM 20 C CYS A 2 1.595 1.669 -7.970 1.00 0.00 C ATOM 21 O CYS A 2 2.672 1.983 -8.443 1.00 0.00 O ATOM 22 CB CYS A 2 -0.516 0.949 -9.159 1.00 0.00 C ATOM 23 SG CYS A 2 0.588 -0.155 -10.079 1.00 0.00 S ATOM 0 HA CYS A 2 -0.272 2.668 -7.830 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.989 0.406 -8.341 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.315 1.304 -9.810 1.00 0.00 H new ATOM 28 N LYS A 3 1.513 0.918 -6.899 1.00 0.00 N ATOM 29 CA LYS A 3 2.754 0.423 -6.225 1.00 0.00 C ATOM 30 C LYS A 3 2.645 -1.083 -5.957 1.00 0.00 C ATOM 31 O LYS A 3 1.569 -1.606 -5.732 1.00 0.00 O ATOM 32 CB LYS A 3 2.833 1.201 -4.909 1.00 0.00 C ATOM 33 CG LYS A 3 3.227 2.653 -5.197 1.00 0.00 C ATOM 34 CD LYS A 3 3.493 3.386 -3.880 1.00 0.00 C ATOM 35 CE LYS A 3 3.238 4.886 -4.067 1.00 0.00 C ATOM 36 NZ LYS A 3 1.881 5.127 -3.499 1.00 0.00 N ATOM 0 H LYS A 3 0.639 0.626 -6.462 1.00 0.00 H new ATOM 0 HA LYS A 3 3.643 0.573 -6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.871 1.169 -4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.564 0.740 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.117 2.681 -5.826 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.431 3.153 -5.749 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.847 2.992 -3.096 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.521 3.219 -3.560 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.992 5.481 -3.551 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.279 5.164 -5.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.519 6.041 -3.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.239 4.367 -3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.937 5.142 -2.461 1.00 0.00 H new ATOM 50 N GLY A 4 3.754 -1.782 -5.982 1.00 0.00 N ATOM 51 CA GLY A 4 3.722 -3.254 -5.735 1.00 0.00 C ATOM 52 C GLY A 4 3.740 -3.530 -4.229 1.00 0.00 C ATOM 53 O GLY A 4 2.731 -3.421 -3.560 1.00 0.00 O ATOM 0 H GLY A 4 4.680 -1.394 -6.163 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.827 -3.687 -6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.579 -3.730 -6.211 1.00 0.00 H new ATOM 57 N PHE A 5 4.879 -3.892 -3.696 1.00 0.00 N ATOM 58 CA PHE A 5 4.968 -4.185 -2.233 1.00 0.00 C ATOM 59 C PHE A 5 6.203 -3.502 -1.630 1.00 0.00 C ATOM 60 O PHE A 5 7.234 -3.390 -2.267 1.00 0.00 O ATOM 61 CB PHE A 5 5.090 -5.710 -2.150 1.00 0.00 C ATOM 62 CG PHE A 5 5.263 -6.135 -0.710 1.00 0.00 C ATOM 63 CD1 PHE A 5 4.158 -6.165 0.150 1.00 0.00 C ATOM 64 CD2 PHE A 5 6.529 -6.498 -0.235 1.00 0.00 C ATOM 65 CE1 PHE A 5 4.320 -6.559 1.484 1.00 0.00 C ATOM 66 CE2 PHE A 5 6.691 -6.891 1.099 1.00 0.00 C ATOM 67 CZ PHE A 5 5.586 -6.921 1.958 1.00 0.00 C ATOM 0 H PHE A 5 5.753 -3.998 -4.211 1.00 0.00 H new ATOM 0 HA PHE A 5 4.106 -3.815 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.201 -6.178 -2.572 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.940 -6.048 -2.743 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.181 -5.884 -0.216 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.381 -6.475 -0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.468 -6.583 2.147 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.668 -7.171 1.465 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.711 -7.224 2.987 1.00 0.00 H new ATOM 77 N GLY A 6 6.100 -3.042 -0.406 1.00 0.00 N ATOM 78 CA GLY A 6 7.260 -2.360 0.245 1.00 0.00 C ATOM 79 C GLY A 6 7.473 -0.983 -0.395 1.00 0.00 C ATOM 80 O GLY A 6 8.590 -0.520 -0.527 1.00 0.00 O ATOM 0 H GLY A 6 5.261 -3.110 0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 6 7.077 -2.251 1.314 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.159 -2.966 0.135 1.00 0.00 H new ATOM 84 N LYS A 7 6.408 -0.329 -0.794 1.00 0.00 N ATOM 85 CA LYS A 7 6.537 1.016 -1.430 1.00 0.00 C ATOM 86 C LYS A 7 5.832 2.072 -0.576 1.00 0.00 C ATOM 87 O LYS A 7 4.671 1.933 -0.245 1.00 0.00 O ATOM 88 CB LYS A 7 5.851 0.878 -2.792 1.00 0.00 C ATOM 89 CG LYS A 7 6.857 1.174 -3.905 1.00 0.00 C ATOM 90 CD LYS A 7 7.968 0.121 -3.885 1.00 0.00 C ATOM 91 CE LYS A 7 8.551 -0.038 -5.292 1.00 0.00 C ATOM 92 NZ LYS A 7 9.471 -1.208 -5.200 1.00 0.00 N ATOM 0 H LYS A 7 5.452 -0.673 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 7 7.576 1.330 -1.529 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.450 -0.129 -2.908 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.008 1.566 -2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.356 1.170 -4.873 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.282 2.169 -3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.751 0.417 -3.187 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.573 -0.832 -3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.765 -0.211 -6.027 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.085 0.860 -5.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.909 -1.379 -6.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.213 -1.012 -4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.934 -2.050 -4.910 1.00 0.00 H new ATOM 106 N SER A 8 6.529 3.125 -0.216 1.00 0.00 N ATOM 107 CA SER A 8 5.907 4.201 0.624 1.00 0.00 C ATOM 108 C SER A 8 4.535 4.596 0.062 1.00 0.00 C ATOM 109 O SER A 8 4.398 4.891 -1.110 1.00 0.00 O ATOM 110 CB SER A 8 6.877 5.380 0.548 1.00 0.00 C ATOM 111 OG SER A 8 7.929 5.184 1.485 1.00 0.00 O ATOM 0 H SER A 8 7.504 3.286 -0.468 1.00 0.00 H new ATOM 0 HA SER A 8 5.744 3.873 1.651 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.283 5.467 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.353 6.311 0.762 1.00 0.00 H new ATOM 0 HG SER A 8 8.554 5.937 1.438 1.00 0.00 H new ATOM 117 N CYS A 9 3.519 4.586 0.889 1.00 0.00 N ATOM 118 CA CYS A 9 2.150 4.943 0.404 1.00 0.00 C ATOM 119 C CYS A 9 1.310 5.528 1.546 1.00 0.00 C ATOM 120 O CYS A 9 1.426 5.120 2.687 1.00 0.00 O ATOM 121 CB CYS A 9 1.552 3.616 -0.077 1.00 0.00 C ATOM 122 SG CYS A 9 -0.227 3.809 -0.363 1.00 0.00 S ATOM 0 H CYS A 9 3.578 4.346 1.879 1.00 0.00 H new ATOM 0 HA CYS A 9 2.173 5.697 -0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.044 3.297 -0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.727 2.838 0.666 1.00 0.00 H new ATOM 127 N VAL A 10 0.455 6.472 1.240 1.00 0.00 N ATOM 128 CA VAL A 10 -0.408 7.078 2.299 1.00 0.00 C ATOM 129 C VAL A 10 -1.786 6.399 2.290 1.00 0.00 C ATOM 130 O VAL A 10 -2.420 6.305 1.255 1.00 0.00 O ATOM 131 CB VAL A 10 -0.527 8.562 1.929 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.476 9.261 2.908 1.00 0.00 C ATOM 133 CG2 VAL A 10 0.854 9.222 2.006 1.00 0.00 C ATOM 0 H VAL A 10 0.318 6.849 0.302 1.00 0.00 H new ATOM 0 HA VAL A 10 0.007 6.953 3.299 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.918 8.650 0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.559 10.315 2.644 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.460 8.795 2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.085 9.171 3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.769 10.276 1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.245 9.131 3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.532 8.728 1.310 1.00 0.00 H new ATOM 143 N PRO A 11 -2.204 5.939 3.447 1.00 0.00 N ATOM 144 CA PRO A 11 -3.518 5.252 3.568 1.00 0.00 C ATOM 145 C PRO A 11 -4.673 6.246 3.387 1.00 0.00 C ATOM 146 O PRO A 11 -4.612 7.375 3.841 1.00 0.00 O ATOM 147 CB PRO A 11 -3.497 4.677 4.983 1.00 0.00 C ATOM 148 CG PRO A 11 -2.531 5.535 5.734 1.00 0.00 C ATOM 149 CD PRO A 11 -1.506 6.014 4.739 1.00 0.00 C ATOM 0 HA PRO A 11 -3.669 4.486 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.488 4.708 5.436 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -3.180 3.634 4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.043 6.378 6.197 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.056 4.971 6.536 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.181 7.031 4.959 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.616 5.385 4.749 1.00 0.00 H new ATOM 157 N GLY A 12 -5.721 5.830 2.719 1.00 0.00 N ATOM 158 CA GLY A 12 -6.886 6.735 2.488 1.00 0.00 C ATOM 159 C GLY A 12 -7.408 6.527 1.065 1.00 0.00 C ATOM 160 O GLY A 12 -8.536 6.121 0.863 1.00 0.00 O ATOM 0 H GLY A 12 -5.818 4.896 2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.674 6.526 3.212 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.589 7.774 2.631 1.00 0.00 H new ATOM 164 N LYS A 13 -6.587 6.792 0.079 1.00 0.00 N ATOM 165 CA LYS A 13 -7.023 6.600 -1.339 1.00 0.00 C ATOM 166 C LYS A 13 -6.472 5.277 -1.901 1.00 0.00 C ATOM 167 O LYS A 13 -6.837 4.865 -2.986 1.00 0.00 O ATOM 168 CB LYS A 13 -6.440 7.793 -2.103 1.00 0.00 C ATOM 169 CG LYS A 13 -7.191 7.972 -3.425 1.00 0.00 C ATOM 170 CD LYS A 13 -8.511 8.706 -3.172 1.00 0.00 C ATOM 171 CE LYS A 13 -9.609 8.110 -4.059 1.00 0.00 C ATOM 172 NZ LYS A 13 -10.283 7.083 -3.213 1.00 0.00 N ATOM 0 H LYS A 13 -5.633 7.133 0.195 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.108 6.550 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.521 8.698 -1.501 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.379 7.632 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.579 8.536 -4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.385 7.000 -3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.791 8.620 -2.122 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.394 9.769 -3.385 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -10.313 8.877 -4.383 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.188 7.663 -4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.079 6.669 -3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.603 6.335 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.637 7.528 -2.342 1.00 0.00 H new ATOM 186 N ASN A 14 -5.599 4.613 -1.168 1.00 0.00 N ATOM 187 CA ASN A 14 -5.014 3.317 -1.641 1.00 0.00 C ATOM 188 C ASN A 14 -4.274 3.507 -2.970 1.00 0.00 C ATOM 189 O ASN A 14 -4.828 3.315 -4.038 1.00 0.00 O ATOM 190 CB ASN A 14 -6.200 2.358 -1.803 1.00 0.00 C ATOM 191 CG ASN A 14 -6.216 1.364 -0.640 1.00 0.00 C ATOM 192 OD1 ASN A 14 -5.673 0.281 -0.743 1.00 0.00 O ATOM 193 ND2 ASN A 14 -6.820 1.688 0.471 1.00 0.00 N ATOM 0 H ASN A 14 -5.267 4.921 -0.254 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.282 2.926 -0.935 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.134 2.919 -1.828 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.123 1.824 -2.750 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.836 1.033 1.252 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.276 2.596 0.558 1.00 0.00 H new ATOM 200 N GLU A 15 -3.020 3.875 -2.909 1.00 0.00 N ATOM 201 CA GLU A 15 -2.229 4.072 -4.160 1.00 0.00 C ATOM 202 C GLU A 15 -1.427 2.802 -4.469 1.00 0.00 C ATOM 203 O GLU A 15 -0.230 2.846 -4.689 1.00 0.00 O ATOM 204 CB GLU A 15 -1.296 5.250 -3.863 1.00 0.00 C ATOM 205 CG GLU A 15 -2.123 6.522 -3.650 1.00 0.00 C ATOM 206 CD GLU A 15 -1.326 7.510 -2.794 1.00 0.00 C ATOM 207 OE1 GLU A 15 -1.393 7.401 -1.579 1.00 0.00 O ATOM 208 OE2 GLU A 15 -0.661 8.358 -3.367 1.00 0.00 O ATOM 0 H GLU A 15 -2.509 4.048 -2.044 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.858 4.272 -5.027 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.700 5.039 -2.975 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.599 5.392 -4.689 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.370 6.973 -4.611 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.066 6.278 -3.161 1.00 0.00 H new ATOM 215 N CYS A 16 -2.083 1.668 -4.477 1.00 0.00 N ATOM 216 CA CYS A 16 -1.375 0.384 -4.760 1.00 0.00 C ATOM 217 C CYS A 16 -1.951 -0.283 -6.015 1.00 0.00 C ATOM 218 O CYS A 16 -3.022 0.063 -6.478 1.00 0.00 O ATOM 219 CB CYS A 16 -1.632 -0.484 -3.528 1.00 0.00 C ATOM 220 SG CYS A 16 -0.493 -0.004 -2.206 1.00 0.00 S ATOM 0 H CYS A 16 -3.083 1.577 -4.299 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.311 0.533 -4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.663 -0.366 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.496 -1.537 -3.776 1.00 0.00 H new ATOM 225 N CYS A 17 -1.244 -1.239 -6.566 1.00 0.00 N ATOM 226 CA CYS A 17 -1.743 -1.938 -7.793 1.00 0.00 C ATOM 227 C CYS A 17 -2.691 -3.080 -7.409 1.00 0.00 C ATOM 228 O CYS A 17 -2.878 -3.377 -6.243 1.00 0.00 O ATOM 229 CB CYS A 17 -0.489 -2.491 -8.479 1.00 0.00 C ATOM 230 SG CYS A 17 -0.428 -1.898 -10.189 1.00 0.00 S ATOM 0 H CYS A 17 -0.342 -1.566 -6.219 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.302 -1.268 -8.446 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.404 -2.173 -7.940 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.502 -3.581 -8.461 1.00 0.00 H new ATOM 235 N SER A 18 -3.290 -3.721 -8.386 1.00 0.00 N ATOM 236 CA SER A 18 -4.230 -4.849 -8.094 1.00 0.00 C ATOM 237 C SER A 18 -3.536 -5.914 -7.235 1.00 0.00 C ATOM 238 O SER A 18 -2.446 -6.358 -7.544 1.00 0.00 O ATOM 239 CB SER A 18 -4.601 -5.426 -9.463 1.00 0.00 C ATOM 240 OG SER A 18 -5.738 -6.269 -9.327 1.00 0.00 O ATOM 0 H SER A 18 -3.167 -3.510 -9.376 1.00 0.00 H new ATOM 0 HA SER A 18 -5.108 -4.516 -7.540 1.00 0.00 H new ATOM 0 HB2 SER A 18 -4.814 -4.619 -10.164 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.763 -5.990 -9.872 1.00 0.00 H new ATOM 0 HG SER A 18 -5.978 -6.638 -10.203 1.00 0.00 H new ATOM 246 N GLY A 19 -4.160 -6.319 -6.156 1.00 0.00 N ATOM 247 CA GLY A 19 -3.541 -7.349 -5.269 1.00 0.00 C ATOM 248 C GLY A 19 -2.867 -6.673 -4.069 1.00 0.00 C ATOM 249 O GLY A 19 -2.753 -7.258 -3.009 1.00 0.00 O ATOM 0 H GLY A 19 -5.073 -5.979 -5.852 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.303 -8.047 -4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.808 -7.929 -5.829 1.00 0.00 H new ATOM 253 N TYR A 20 -2.413 -5.451 -4.226 1.00 0.00 N ATOM 254 CA TYR A 20 -1.741 -4.746 -3.091 1.00 0.00 C ATOM 255 C TYR A 20 -2.640 -3.632 -2.538 1.00 0.00 C ATOM 256 O TYR A 20 -3.570 -3.188 -3.185 1.00 0.00 O ATOM 257 CB TYR A 20 -0.461 -4.155 -3.688 1.00 0.00 C ATOM 258 CG TYR A 20 0.420 -5.267 -4.213 1.00 0.00 C ATOM 259 CD1 TYR A 20 1.121 -6.089 -3.320 1.00 0.00 C ATOM 260 CD2 TYR A 20 0.534 -5.475 -5.592 1.00 0.00 C ATOM 261 CE1 TYR A 20 1.935 -7.117 -3.808 1.00 0.00 C ATOM 262 CE2 TYR A 20 1.349 -6.503 -6.080 1.00 0.00 C ATOM 263 CZ TYR A 20 2.049 -7.324 -5.188 1.00 0.00 C ATOM 264 OH TYR A 20 2.854 -8.337 -5.669 1.00 0.00 O ATOM 0 H TYR A 20 -2.479 -4.914 -5.090 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.531 -5.420 -2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.710 -3.464 -4.494 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.074 -3.582 -2.931 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.033 -5.929 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.007 -4.842 -6.280 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.475 -7.751 -3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.438 -6.663 -7.144 1.00 0.00 H new ATOM 0 HH TYR A 20 2.820 -8.345 -6.648 1.00 0.00 H new ATOM 274 N ALA A 21 -2.361 -3.180 -1.340 1.00 0.00 N ATOM 275 CA ALA A 21 -3.182 -2.093 -0.721 1.00 0.00 C ATOM 276 C ALA A 21 -2.317 -1.256 0.230 1.00 0.00 C ATOM 277 O ALA A 21 -1.363 -1.746 0.804 1.00 0.00 O ATOM 278 CB ALA A 21 -4.281 -2.819 0.058 1.00 0.00 C ATOM 0 H ALA A 21 -1.594 -3.520 -0.760 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.593 -1.411 -1.466 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.927 -2.087 0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.871 -3.427 -0.627 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.828 -3.460 0.814 1.00 0.00 H new ATOM 284 N CYS A 22 -2.642 0.003 0.402 1.00 0.00 N ATOM 285 CA CYS A 22 -1.834 0.868 1.317 1.00 0.00 C ATOM 286 C CYS A 22 -2.008 0.412 2.772 1.00 0.00 C ATOM 287 O CYS A 22 -3.111 0.175 3.230 1.00 0.00 O ATOM 288 CB CYS A 22 -2.380 2.284 1.126 1.00 0.00 C ATOM 289 SG CYS A 22 -1.061 3.479 1.448 1.00 0.00 S ATOM 0 H CYS A 22 -3.429 0.467 -0.050 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.768 0.815 1.094 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.758 2.407 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.217 2.458 1.802 1.00 0.00 H new ATOM 294 N ASN A 23 -0.924 0.279 3.495 1.00 0.00 N ATOM 295 CA ASN A 23 -1.011 -0.171 4.918 1.00 0.00 C ATOM 296 C ASN A 23 -0.620 0.962 5.875 1.00 0.00 C ATOM 297 O ASN A 23 0.196 1.807 5.553 1.00 0.00 O ATOM 298 CB ASN A 23 -0.014 -1.330 5.026 1.00 0.00 C ATOM 299 CG ASN A 23 -0.705 -2.547 5.645 1.00 0.00 C ATOM 300 OD1 ASN A 23 -1.391 -3.283 4.964 1.00 0.00 O ATOM 301 ND2 ASN A 23 -0.551 -2.793 6.918 1.00 0.00 N ATOM 0 H ASN A 23 0.021 0.464 3.159 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.024 -0.469 5.189 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.374 -1.582 4.039 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.839 -1.034 5.637 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.006 -3.602 7.340 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.025 -2.176 7.491 1.00 0.00 H new ATOM 308 N SER A 24 -1.192 0.974 7.054 1.00 0.00 N ATOM 309 CA SER A 24 -0.857 2.039 8.051 1.00 0.00 C ATOM 310 C SER A 24 0.176 1.525 9.072 1.00 0.00 C ATOM 311 O SER A 24 0.544 2.231 9.992 1.00 0.00 O ATOM 312 CB SER A 24 -2.182 2.364 8.746 1.00 0.00 C ATOM 313 OG SER A 24 -2.672 1.202 9.403 1.00 0.00 O ATOM 0 H SER A 24 -1.879 0.290 7.370 1.00 0.00 H new ATOM 0 HA SER A 24 -0.416 2.916 7.577 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.039 3.169 9.467 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.911 2.716 8.016 1.00 0.00 H new ATOM 0 HG SER A 24 -3.519 1.411 9.849 1.00 0.00 H new ATOM 319 N ARG A 25 0.645 0.307 8.917 1.00 0.00 N ATOM 320 CA ARG A 25 1.653 -0.243 9.877 1.00 0.00 C ATOM 321 C ARG A 25 3.057 0.247 9.501 1.00 0.00 C ATOM 322 O ARG A 25 3.726 0.893 10.285 1.00 0.00 O ATOM 323 CB ARG A 25 1.552 -1.765 9.733 1.00 0.00 C ATOM 324 CG ARG A 25 2.587 -2.444 10.637 1.00 0.00 C ATOM 325 CD ARG A 25 3.762 -2.944 9.788 1.00 0.00 C ATOM 326 NE ARG A 25 4.034 -4.326 10.276 1.00 0.00 N ATOM 327 CZ ARG A 25 5.176 -4.606 10.845 1.00 0.00 C ATOM 328 NH1 ARG A 25 5.382 -4.280 12.094 1.00 0.00 N ATOM 329 NH2 ARG A 25 6.111 -5.216 10.164 1.00 0.00 N ATOM 0 H ARG A 25 0.372 -0.328 8.167 1.00 0.00 H new ATOM 0 HA ARG A 25 1.469 0.077 10.902 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.549 -2.099 9.999 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.718 -2.053 8.695 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.943 -1.742 11.391 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.129 -3.278 11.169 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.510 -2.943 8.727 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.636 -2.304 9.909 1.00 0.00 H new ATOM 0 HE ARG A 25 3.328 -5.054 10.166 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.651 -3.807 12.625 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.274 -4.499 12.538 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.948 -5.472 9.190 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.003 -5.435 10.607 1.00 0.00 H new ATOM 343 N ASP A 26 3.503 -0.054 8.306 1.00 0.00 N ATOM 344 CA ASP A 26 4.860 0.395 7.870 1.00 0.00 C ATOM 345 C ASP A 26 4.754 1.599 6.918 1.00 0.00 C ATOM 346 O ASP A 26 5.714 1.962 6.263 1.00 0.00 O ATOM 347 CB ASP A 26 5.456 -0.813 7.146 1.00 0.00 C ATOM 348 CG ASP A 26 6.946 -0.928 7.472 1.00 0.00 C ATOM 349 OD1 ASP A 26 7.269 -1.583 8.450 1.00 0.00 O ATOM 350 OD2 ASP A 26 7.738 -0.364 6.737 1.00 0.00 O ATOM 0 H ASP A 26 2.984 -0.593 7.613 1.00 0.00 H new ATOM 0 HA ASP A 26 5.476 0.718 8.709 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.937 -1.722 7.448 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.317 -0.709 6.070 1.00 0.00 H new ATOM 355 N LYS A 27 3.594 2.221 6.844 1.00 0.00 N ATOM 356 CA LYS A 27 3.404 3.408 5.946 1.00 0.00 C ATOM 357 C LYS A 27 3.802 3.078 4.497 1.00 0.00 C ATOM 358 O LYS A 27 4.408 3.883 3.814 1.00 0.00 O ATOM 359 CB LYS A 27 4.309 4.505 6.524 1.00 0.00 C ATOM 360 CG LYS A 27 3.899 4.810 7.969 1.00 0.00 C ATOM 361 CD LYS A 27 3.576 6.298 8.107 1.00 0.00 C ATOM 362 CE LYS A 27 2.859 6.546 9.438 1.00 0.00 C ATOM 363 NZ LYS A 27 2.738 8.028 9.545 1.00 0.00 N ATOM 0 H LYS A 27 2.765 1.952 7.374 1.00 0.00 H new ATOM 0 HA LYS A 27 2.360 3.720 5.910 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.350 4.184 6.492 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.235 5.407 5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.031 4.212 8.245 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.704 4.537 8.651 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.493 6.885 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.948 6.623 7.278 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.879 6.069 9.453 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.426 6.136 10.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.256 8.274 10.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.686 8.455 9.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.187 8.390 8.741 1.00 0.00 H new ATOM 377 N TRP A 28 3.456 1.905 4.018 1.00 0.00 N ATOM 378 CA TRP A 28 3.809 1.540 2.609 1.00 0.00 C ATOM 379 C TRP A 28 2.741 0.627 1.989 1.00 0.00 C ATOM 380 O TRP A 28 1.671 0.443 2.539 1.00 0.00 O ATOM 381 CB TRP A 28 5.183 0.844 2.686 1.00 0.00 C ATOM 382 CG TRP A 28 5.125 -0.473 3.420 1.00 0.00 C ATOM 383 CD1 TRP A 28 4.011 -1.077 3.908 1.00 0.00 C ATOM 384 CD2 TRP A 28 6.237 -1.355 3.750 1.00 0.00 C ATOM 385 NE1 TRP A 28 4.373 -2.267 4.510 1.00 0.00 N ATOM 386 CE2 TRP A 28 5.735 -2.483 4.440 1.00 0.00 C ATOM 387 CE3 TRP A 28 7.622 -1.282 3.518 1.00 0.00 C ATOM 388 CZ2 TRP A 28 6.577 -3.503 4.883 1.00 0.00 C ATOM 389 CZ3 TRP A 28 8.473 -2.306 3.963 1.00 0.00 C ATOM 390 CH2 TRP A 28 7.951 -3.414 4.644 1.00 0.00 C ATOM 0 H TRP A 28 2.948 1.190 4.538 1.00 0.00 H new ATOM 0 HA TRP A 28 3.853 2.419 1.966 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.559 0.677 1.677 1.00 0.00 H new ATOM 0 HB3 TRP A 28 5.893 1.503 3.185 1.00 0.00 H new ATOM 0 HD1 TRP A 28 3.005 -0.690 3.837 1.00 0.00 H new ATOM 0 HE1 TRP A 28 3.714 -2.908 4.952 1.00 0.00 H new ATOM 0 HE3 TRP A 28 8.034 -0.432 2.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.170 -4.355 5.407 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 9.535 -2.240 3.780 1.00 0.00 H new ATOM 0 HH2 TRP A 28 8.610 -4.199 4.984 1.00 0.00 H new ATOM 401 N CYS A 29 3.023 0.065 0.841 1.00 0.00 N ATOM 402 CA CYS A 29 2.029 -0.827 0.172 1.00 0.00 C ATOM 403 C CYS A 29 2.217 -2.276 0.633 1.00 0.00 C ATOM 404 O CYS A 29 3.315 -2.802 0.631 1.00 0.00 O ATOM 405 CB CYS A 29 2.319 -0.698 -1.325 1.00 0.00 C ATOM 406 SG CYS A 29 0.951 -1.415 -2.267 1.00 0.00 S ATOM 0 H CYS A 29 3.902 0.186 0.337 1.00 0.00 H new ATOM 0 HA CYS A 29 1.003 -0.550 0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.449 0.351 -1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.251 -1.207 -1.571 1.00 0.00 H new ATOM 411 N LYS A 30 1.148 -2.921 1.024 1.00 0.00 N ATOM 412 CA LYS A 30 1.242 -4.339 1.485 1.00 0.00 C ATOM 413 C LYS A 30 0.211 -5.199 0.746 1.00 0.00 C ATOM 414 O LYS A 30 -0.766 -4.696 0.227 1.00 0.00 O ATOM 415 CB LYS A 30 0.924 -4.288 2.981 1.00 0.00 C ATOM 416 CG LYS A 30 1.200 -5.656 3.611 1.00 0.00 C ATOM 417 CD LYS A 30 1.707 -5.471 5.043 1.00 0.00 C ATOM 418 CE LYS A 30 2.846 -6.459 5.315 1.00 0.00 C ATOM 419 NZ LYS A 30 4.099 -5.676 5.116 1.00 0.00 N ATOM 0 H LYS A 30 0.209 -2.524 1.044 1.00 0.00 H new ATOM 0 HA LYS A 30 2.221 -4.776 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.531 -3.524 3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.119 -4.010 3.132 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.291 -6.257 3.612 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.939 -6.197 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.056 -4.449 5.187 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.894 -5.633 5.751 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.788 -6.858 6.328 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.801 -7.309 4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.922 -6.289 5.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.131 -5.315 4.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.119 -4.878 5.782 1.00 0.00 H new ATOM 433 N VAL A 31 0.419 -6.492 0.699 1.00 0.00 N ATOM 434 CA VAL A 31 -0.555 -7.385 -0.004 1.00 0.00 C ATOM 435 C VAL A 31 -1.948 -7.243 0.624 1.00 0.00 C ATOM 436 O VAL A 31 -2.111 -7.357 1.825 1.00 0.00 O ATOM 437 CB VAL A 31 -0.015 -8.806 0.190 1.00 0.00 C ATOM 438 CG1 VAL A 31 -1.025 -9.820 -0.357 1.00 0.00 C ATOM 439 CG2 VAL A 31 1.312 -8.958 -0.560 1.00 0.00 C ATOM 0 H VAL A 31 1.219 -6.967 1.116 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.655 -7.135 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 31 0.144 -8.988 1.253 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.639 -10.830 -0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.970 -9.716 0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.186 -9.636 -1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.695 -9.969 -0.421 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.153 -8.773 -1.622 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.034 -8.240 -0.171 1.00 0.00 H new