USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= -0.0648 (180deg=-0.14) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.278 X(o=-0.28,f=-0.24) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -142:sc= 1.93 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -111:sc= 0.108 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.566 7.827 3.832 1.00 0.00 N ATOM 11 CA CYS A 2 6.403 7.127 3.202 1.00 0.00 C ATOM 12 C CYS A 2 6.084 5.833 3.963 1.00 0.00 C ATOM 13 O CYS A 2 6.820 5.421 4.840 1.00 0.00 O ATOM 14 CB CYS A 2 6.850 6.815 1.769 1.00 0.00 C ATOM 15 SG CYS A 2 8.137 5.539 1.789 1.00 0.00 S ATOM 0 HA CYS A 2 5.499 7.735 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.999 6.476 1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.229 7.719 1.292 1.00 0.00 H new ATOM 20 N LYS A 3 4.993 5.188 3.630 1.00 0.00 N ATOM 21 CA LYS A 3 4.630 3.917 4.330 1.00 0.00 C ATOM 22 C LYS A 3 5.519 2.772 3.829 1.00 0.00 C ATOM 23 O LYS A 3 5.941 2.758 2.686 1.00 0.00 O ATOM 24 CB LYS A 3 3.163 3.658 3.972 1.00 0.00 C ATOM 25 CG LYS A 3 2.266 4.665 4.699 1.00 0.00 C ATOM 26 CD LYS A 3 1.329 5.339 3.693 1.00 0.00 C ATOM 27 CE LYS A 3 0.298 6.191 4.442 1.00 0.00 C ATOM 28 NZ LYS A 3 0.843 7.579 4.416 1.00 0.00 N ATOM 0 H LYS A 3 4.340 5.486 2.906 1.00 0.00 H new ATOM 0 HA LYS A 3 4.772 3.986 5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.022 3.743 2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.885 2.642 4.251 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.685 4.159 5.470 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.877 5.415 5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.903 5.963 3.008 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.823 4.585 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.678 6.142 3.959 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.165 5.839 5.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.108 8.246 4.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.660 7.643 5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.142 7.817 3.449 1.00 0.00 H new ATOM 42 N GLY A 4 5.810 1.817 4.677 1.00 0.00 N ATOM 43 CA GLY A 4 6.676 0.674 4.258 1.00 0.00 C ATOM 44 C GLY A 4 5.806 -0.540 3.931 1.00 0.00 C ATOM 45 O GLY A 4 5.469 -0.782 2.787 1.00 0.00 O ATOM 0 H GLY A 4 5.484 1.780 5.643 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.268 0.954 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.378 0.426 5.054 1.00 0.00 H new ATOM 49 N PHE A 5 5.446 -1.310 4.928 1.00 0.00 N ATOM 50 CA PHE A 5 4.600 -2.516 4.683 1.00 0.00 C ATOM 51 C PHE A 5 3.639 -2.733 5.859 1.00 0.00 C ATOM 52 O PHE A 5 4.047 -2.778 7.004 1.00 0.00 O ATOM 53 CB PHE A 5 5.595 -3.677 4.568 1.00 0.00 C ATOM 54 CG PHE A 5 4.847 -4.983 4.422 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.400 -5.398 3.163 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.603 -5.777 5.549 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.707 -6.607 3.029 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.911 -6.986 5.416 1.00 0.00 C ATOM 59 CZ PHE A 5 3.463 -7.401 4.156 1.00 0.00 C ATOM 0 H PHE A 5 5.703 -1.154 5.903 1.00 0.00 H new ATOM 0 HA PHE A 5 3.984 -2.421 3.789 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.248 -3.524 3.709 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.233 -3.710 5.451 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.590 -4.785 2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.949 -5.457 6.521 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.361 -6.927 2.057 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.723 -7.599 6.285 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.929 -8.334 4.053 1.00 0.00 H new ATOM 69 N GLY A 6 2.365 -2.863 5.578 1.00 0.00 N ATOM 70 CA GLY A 6 1.367 -3.073 6.671 1.00 0.00 C ATOM 71 C GLY A 6 0.762 -1.729 7.106 1.00 0.00 C ATOM 72 O GLY A 6 -0.237 -1.696 7.799 1.00 0.00 O ATOM 0 H GLY A 6 1.974 -2.833 4.637 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.577 -3.741 6.328 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.846 -3.556 7.522 1.00 0.00 H new ATOM 76 N ASP A 7 1.353 -0.623 6.709 1.00 0.00 N ATOM 77 CA ASP A 7 0.802 0.710 7.107 1.00 0.00 C ATOM 78 C ASP A 7 -0.516 0.985 6.372 1.00 0.00 C ATOM 79 O ASP A 7 -0.726 0.528 5.265 1.00 0.00 O ATOM 80 CB ASP A 7 1.867 1.730 6.693 1.00 0.00 C ATOM 81 CG ASP A 7 1.855 2.914 7.665 1.00 0.00 C ATOM 82 OD1 ASP A 7 0.894 3.668 7.640 1.00 0.00 O ATOM 83 OD2 ASP A 7 2.807 3.050 8.415 1.00 0.00 O ATOM 0 H ASP A 7 2.191 -0.589 6.128 1.00 0.00 H new ATOM 0 HA ASP A 7 0.587 0.758 8.175 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.851 1.261 6.688 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.675 2.078 5.678 1.00 0.00 H new ATOM 88 N SER A 8 -1.400 1.732 6.984 1.00 0.00 N ATOM 89 CA SER A 8 -2.705 2.044 6.327 1.00 0.00 C ATOM 90 C SER A 8 -2.511 3.102 5.233 1.00 0.00 C ATOM 91 O SER A 8 -2.236 4.254 5.513 1.00 0.00 O ATOM 92 CB SER A 8 -3.599 2.580 7.447 1.00 0.00 C ATOM 93 OG SER A 8 -4.068 1.491 8.232 1.00 0.00 O ATOM 0 H SER A 8 -1.274 2.139 7.911 1.00 0.00 H new ATOM 0 HA SER A 8 -3.142 1.170 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.042 3.280 8.070 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.441 3.129 7.025 1.00 0.00 H new ATOM 0 HG SER A 8 -4.640 1.829 8.952 1.00 0.00 H new ATOM 99 N CYS A 9 -2.651 2.713 3.990 1.00 0.00 N ATOM 100 CA CYS A 9 -2.477 3.686 2.867 1.00 0.00 C ATOM 101 C CYS A 9 -3.803 3.869 2.110 1.00 0.00 C ATOM 102 O CYS A 9 -4.746 3.123 2.304 1.00 0.00 O ATOM 103 CB CYS A 9 -1.407 3.067 1.960 1.00 0.00 C ATOM 104 SG CYS A 9 -2.106 1.674 1.035 1.00 0.00 S ATOM 0 H CYS A 9 -2.879 1.761 3.704 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.180 4.674 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.026 3.818 1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.562 2.728 2.560 1.00 0.00 H new ATOM 109 N THR A 10 -3.879 4.855 1.251 1.00 0.00 N ATOM 110 CA THR A 10 -5.141 5.093 0.481 1.00 0.00 C ATOM 111 C THR A 10 -4.992 4.577 -0.957 1.00 0.00 C ATOM 112 O THR A 10 -4.065 4.953 -1.652 1.00 0.00 O ATOM 113 CB THR A 10 -5.334 6.617 0.483 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.216 7.114 1.811 1.00 0.00 O ATOM 115 CG2 THR A 10 -6.720 6.964 -0.070 1.00 0.00 C ATOM 0 H THR A 10 -3.121 5.507 1.049 1.00 0.00 H new ATOM 0 HA THR A 10 -5.992 4.574 0.921 1.00 0.00 H new ATOM 0 HB THR A 10 -4.569 7.074 -0.145 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.338 8.086 1.808 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.853 8.046 -0.067 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.809 6.591 -1.090 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.486 6.503 0.553 1.00 0.00 H new ATOM 123 N PRO A 11 -5.918 3.736 -1.363 1.00 0.00 N ATOM 124 CA PRO A 11 -5.887 3.175 -2.739 1.00 0.00 C ATOM 125 C PRO A 11 -6.265 4.256 -3.754 1.00 0.00 C ATOM 126 O PRO A 11 -7.266 4.934 -3.610 1.00 0.00 O ATOM 127 CB PRO A 11 -6.932 2.064 -2.703 1.00 0.00 C ATOM 128 CG PRO A 11 -7.868 2.450 -1.602 1.00 0.00 C ATOM 129 CD PRO A 11 -7.065 3.231 -0.594 1.00 0.00 C ATOM 0 HA PRO A 11 -4.904 2.808 -3.034 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.455 1.983 -3.656 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.472 1.095 -2.509 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.691 3.051 -1.989 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.308 1.565 -1.142 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.648 4.046 -0.166 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.743 2.600 0.234 1.00 0.00 H new ATOM 137 N GLY A 12 -5.456 4.434 -4.766 1.00 0.00 N ATOM 138 CA GLY A 12 -5.742 5.485 -5.784 1.00 0.00 C ATOM 139 C GLY A 12 -4.862 6.709 -5.500 1.00 0.00 C ATOM 140 O GLY A 12 -4.541 7.470 -6.391 1.00 0.00 O ATOM 0 H GLY A 12 -4.607 3.894 -4.931 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.543 5.103 -6.785 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.795 5.763 -5.752 1.00 0.00 H new ATOM 144 N LYS A 13 -4.463 6.893 -4.261 1.00 0.00 N ATOM 145 CA LYS A 13 -3.596 8.059 -3.911 1.00 0.00 C ATOM 146 C LYS A 13 -2.122 7.632 -3.820 1.00 0.00 C ATOM 147 O LYS A 13 -1.232 8.463 -3.847 1.00 0.00 O ATOM 148 CB LYS A 13 -4.099 8.539 -2.545 1.00 0.00 C ATOM 149 CG LYS A 13 -4.579 9.989 -2.651 1.00 0.00 C ATOM 150 CD LYS A 13 -6.106 10.019 -2.762 1.00 0.00 C ATOM 151 CE LYS A 13 -6.522 10.961 -3.896 1.00 0.00 C ATOM 152 NZ LYS A 13 -8.012 10.993 -3.850 1.00 0.00 N ATOM 0 H LYS A 13 -4.702 6.284 -3.479 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.649 8.844 -4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.913 7.901 -2.202 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.301 8.463 -1.806 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.257 10.554 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.132 10.468 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.486 9.015 -2.952 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.542 10.352 -1.820 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.102 11.957 -3.755 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.165 10.598 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.369 11.619 -4.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.384 10.033 -3.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.323 11.349 -2.924 1.00 0.00 H new ATOM 166 N ASN A 14 -1.860 6.345 -3.705 1.00 0.00 N ATOM 167 CA ASN A 14 -0.449 5.851 -3.604 1.00 0.00 C ATOM 168 C ASN A 14 0.267 6.507 -2.414 1.00 0.00 C ATOM 169 O ASN A 14 1.319 7.105 -2.558 1.00 0.00 O ATOM 170 CB ASN A 14 0.218 6.234 -4.931 1.00 0.00 C ATOM 171 CG ASN A 14 1.466 5.372 -5.144 1.00 0.00 C ATOM 172 OD1 ASN A 14 2.576 5.846 -5.003 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.331 4.116 -5.476 1.00 0.00 N ATOM 0 H ASN A 14 -2.571 5.614 -3.677 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.406 4.775 -3.435 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.480 6.091 -5.756 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.489 7.290 -4.922 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.157 3.534 -5.617 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.400 3.717 -5.595 1.00 0.00 H new ATOM 180 N GLU A 15 -0.296 6.389 -1.236 1.00 0.00 N ATOM 181 CA GLU A 15 0.345 6.992 -0.024 1.00 0.00 C ATOM 182 C GLU A 15 1.649 6.253 0.305 1.00 0.00 C ATOM 183 O GLU A 15 2.596 6.840 0.791 1.00 0.00 O ATOM 184 CB GLU A 15 -0.676 6.812 1.102 1.00 0.00 C ATOM 185 CG GLU A 15 -1.744 7.906 1.010 1.00 0.00 C ATOM 186 CD GLU A 15 -1.419 9.025 2.003 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.697 9.933 1.626 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.898 8.954 3.123 1.00 0.00 O ATOM 0 H GLU A 15 -1.174 5.900 -1.061 1.00 0.00 H new ATOM 0 HA GLU A 15 0.602 8.041 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.141 5.829 1.030 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.177 6.858 2.070 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.784 8.305 -0.003 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.727 7.488 1.227 1.00 0.00 H new ATOM 195 N CYS A 16 1.699 4.972 0.032 1.00 0.00 N ATOM 196 CA CYS A 16 2.939 4.183 0.315 1.00 0.00 C ATOM 197 C CYS A 16 4.028 4.524 -0.712 1.00 0.00 C ATOM 198 O CYS A 16 3.757 5.110 -1.744 1.00 0.00 O ATOM 199 CB CYS A 16 2.514 2.716 0.180 1.00 0.00 C ATOM 200 SG CYS A 16 3.399 1.714 1.400 1.00 0.00 S ATOM 0 H CYS A 16 0.932 4.437 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 16 3.352 4.399 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.438 2.623 0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.728 2.356 -0.826 1.00 0.00 H new ATOM 205 N CYS A 17 5.256 4.156 -0.435 1.00 0.00 N ATOM 206 CA CYS A 17 6.367 4.452 -1.395 1.00 0.00 C ATOM 207 C CYS A 17 6.121 3.727 -2.729 1.00 0.00 C ATOM 208 O CYS A 17 5.286 2.842 -2.803 1.00 0.00 O ATOM 209 CB CYS A 17 7.637 3.922 -0.720 1.00 0.00 C ATOM 210 SG CYS A 17 8.645 5.315 -0.153 1.00 0.00 S ATOM 0 H CYS A 17 5.537 3.664 0.413 1.00 0.00 H new ATOM 0 HA CYS A 17 6.444 5.516 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.374 3.283 0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.205 3.309 -1.420 1.00 0.00 H new ATOM 215 N PRO A 18 6.853 4.124 -3.746 1.00 0.00 N ATOM 216 CA PRO A 18 6.701 3.499 -5.088 1.00 0.00 C ATOM 217 C PRO A 18 7.376 2.121 -5.139 1.00 0.00 C ATOM 218 O PRO A 18 8.108 1.803 -6.060 1.00 0.00 O ATOM 219 CB PRO A 18 7.390 4.489 -6.023 1.00 0.00 C ATOM 220 CG PRO A 18 8.379 5.219 -5.167 1.00 0.00 C ATOM 221 CD PRO A 18 7.873 5.181 -3.745 1.00 0.00 C ATOM 0 HA PRO A 18 5.660 3.320 -5.356 1.00 0.00 H new ATOM 0 HB2 PRO A 18 7.886 3.973 -6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.670 5.177 -6.467 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.362 4.752 -5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.491 6.249 -5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.677 4.957 -3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.450 6.141 -3.448 1.00 0.00 H new ATOM 229 N ASN A 19 7.114 1.299 -4.159 1.00 0.00 N ATOM 230 CA ASN A 19 7.703 -0.070 -4.121 1.00 0.00 C ATOM 231 C ASN A 19 6.677 -1.064 -3.551 1.00 0.00 C ATOM 232 O ASN A 19 7.013 -2.186 -3.222 1.00 0.00 O ATOM 233 CB ASN A 19 8.914 0.043 -3.188 1.00 0.00 C ATOM 234 CG ASN A 19 10.041 0.807 -3.890 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.786 0.237 -4.663 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.198 2.082 -3.653 1.00 0.00 N ATOM 0 H ASN A 19 6.507 1.522 -3.371 1.00 0.00 H new ATOM 0 HA ASN A 19 7.985 -0.429 -5.111 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.630 0.558 -2.270 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.259 -0.951 -2.903 1.00 0.00 H new ATOM 0 HD21 ASN A 19 10.945 2.599 -4.117 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.573 2.561 -3.004 1.00 0.00 H new ATOM 243 N TYR A 20 5.430 -0.656 -3.424 1.00 0.00 N ATOM 244 CA TYR A 20 4.389 -1.573 -2.863 1.00 0.00 C ATOM 245 C TYR A 20 3.040 -1.346 -3.557 1.00 0.00 C ATOM 246 O TYR A 20 2.880 -0.438 -4.352 1.00 0.00 O ATOM 247 CB TYR A 20 4.274 -1.192 -1.382 1.00 0.00 C ATOM 248 CG TYR A 20 5.555 -1.521 -0.651 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.797 -2.829 -0.213 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.498 -0.515 -0.407 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.983 -3.130 0.470 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.683 -0.816 0.274 1.00 0.00 C ATOM 253 CZ TYR A 20 7.924 -2.124 0.712 1.00 0.00 C ATOM 254 OH TYR A 20 9.092 -2.420 1.386 1.00 0.00 O ATOM 0 H TYR A 20 5.094 0.271 -3.685 1.00 0.00 H new ATOM 0 HA TYR A 20 4.657 -2.620 -3.007 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.059 -0.127 -1.290 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.440 -1.727 -0.926 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.070 -3.605 -0.401 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.311 0.494 -0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.170 -4.138 0.809 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.411 -0.040 0.461 1.00 0.00 H new ATOM 0 HH TYR A 20 9.636 -1.609 1.469 1.00 0.00 H new ATOM 264 N ALA A 21 2.065 -2.161 -3.240 1.00 0.00 N ATOM 265 CA ALA A 21 0.711 -2.006 -3.850 1.00 0.00 C ATOM 266 C ALA A 21 -0.336 -1.841 -2.743 1.00 0.00 C ATOM 267 O ALA A 21 -0.464 -2.680 -1.870 1.00 0.00 O ATOM 268 CB ALA A 21 0.471 -3.299 -4.632 1.00 0.00 C ATOM 0 H ALA A 21 2.151 -2.933 -2.579 1.00 0.00 H new ATOM 0 HA ALA A 21 0.641 -1.130 -4.495 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.508 -3.259 -5.110 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.242 -3.412 -5.394 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.507 -4.149 -3.950 1.00 0.00 H new ATOM 274 N CYS A 22 -1.083 -0.764 -2.767 1.00 0.00 N ATOM 275 CA CYS A 22 -2.121 -0.541 -1.711 1.00 0.00 C ATOM 276 C CYS A 22 -3.317 -1.475 -1.931 1.00 0.00 C ATOM 277 O CYS A 22 -3.776 -1.659 -3.043 1.00 0.00 O ATOM 278 CB CYS A 22 -2.548 0.922 -1.862 1.00 0.00 C ATOM 279 SG CYS A 22 -1.467 1.971 -0.858 1.00 0.00 S ATOM 0 H CYS A 22 -1.019 -0.030 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.736 -0.749 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.494 1.222 -2.909 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.585 1.044 -1.548 1.00 0.00 H new ATOM 284 N SER A 23 -3.824 -2.063 -0.875 1.00 0.00 N ATOM 285 CA SER A 23 -4.992 -2.987 -1.013 1.00 0.00 C ATOM 286 C SER A 23 -6.304 -2.238 -0.747 1.00 0.00 C ATOM 287 O SER A 23 -6.311 -1.153 -0.196 1.00 0.00 O ATOM 288 CB SER A 23 -4.770 -4.070 0.043 1.00 0.00 C ATOM 289 OG SER A 23 -5.650 -5.157 -0.212 1.00 0.00 O ATOM 0 H SER A 23 -3.479 -1.943 0.077 1.00 0.00 H new ATOM 0 HA SER A 23 -5.066 -3.405 -2.017 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.735 -4.411 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.950 -3.666 1.039 1.00 0.00 H new ATOM 0 HG SER A 23 -5.973 -5.523 0.638 1.00 0.00 H new ATOM 295 N SER A 24 -7.415 -2.814 -1.138 1.00 0.00 N ATOM 296 CA SER A 24 -8.735 -2.144 -0.917 1.00 0.00 C ATOM 297 C SER A 24 -9.551 -2.866 0.170 1.00 0.00 C ATOM 298 O SER A 24 -10.508 -2.323 0.689 1.00 0.00 O ATOM 299 CB SER A 24 -9.451 -2.229 -2.266 1.00 0.00 C ATOM 300 OG SER A 24 -10.350 -1.134 -2.388 1.00 0.00 O ATOM 0 H SER A 24 -7.465 -3.721 -1.602 1.00 0.00 H new ATOM 0 HA SER A 24 -8.612 -1.116 -0.575 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.725 -2.211 -3.079 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.994 -3.171 -2.344 1.00 0.00 H new ATOM 0 HG SER A 24 -10.810 -1.183 -3.252 1.00 0.00 H new ATOM 306 N LYS A 25 -9.188 -4.082 0.519 1.00 0.00 N ATOM 307 CA LYS A 25 -9.953 -4.827 1.571 1.00 0.00 C ATOM 308 C LYS A 25 -9.808 -4.135 2.930 1.00 0.00 C ATOM 309 O LYS A 25 -10.776 -3.925 3.636 1.00 0.00 O ATOM 310 CB LYS A 25 -9.330 -6.226 1.609 1.00 0.00 C ATOM 311 CG LYS A 25 -10.049 -7.137 0.609 1.00 0.00 C ATOM 312 CD LYS A 25 -9.057 -8.151 0.032 1.00 0.00 C ATOM 313 CE LYS A 25 -9.080 -8.077 -1.498 1.00 0.00 C ATOM 314 NZ LYS A 25 -7.674 -8.330 -1.922 1.00 0.00 N ATOM 0 H LYS A 25 -8.397 -4.588 0.121 1.00 0.00 H new ATOM 0 HA LYS A 25 -11.020 -4.864 1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.269 -6.169 1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.405 -6.641 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.871 -7.657 1.101 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.484 -6.541 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.053 -7.943 0.401 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.316 -9.157 0.362 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.758 -8.820 -1.918 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.425 -7.101 -1.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.613 -8.295 -2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.052 -7.603 -1.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.375 -9.269 -1.589 1.00 0.00 H new ATOM 328 N HIS A 26 -8.604 -3.775 3.293 1.00 0.00 N ATOM 329 CA HIS A 26 -8.378 -3.086 4.602 1.00 0.00 C ATOM 330 C HIS A 26 -7.456 -1.867 4.421 1.00 0.00 C ATOM 331 O HIS A 26 -6.936 -1.330 5.383 1.00 0.00 O ATOM 332 CB HIS A 26 -7.717 -4.138 5.498 1.00 0.00 C ATOM 333 CG HIS A 26 -8.662 -4.522 6.603 1.00 0.00 C ATOM 334 ND1 HIS A 26 -8.489 -4.088 7.909 1.00 0.00 N ATOM 335 CD2 HIS A 26 -9.794 -5.301 6.614 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.492 -4.604 8.643 1.00 0.00 C ATOM 337 NE2 HIS A 26 -10.316 -5.351 7.903 1.00 0.00 N ATOM 0 H HIS A 26 -7.763 -3.929 2.737 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.307 -2.711 5.032 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.452 -5.017 4.910 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.791 -3.744 5.917 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.215 -5.799 5.753 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -9.616 -4.435 9.702 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -11.149 -5.851 8.216 1.00 0.00 H new ATOM 345 N LYS A 27 -7.259 -1.424 3.195 1.00 0.00 N ATOM 346 CA LYS A 27 -6.384 -0.237 2.928 1.00 0.00 C ATOM 347 C LYS A 27 -5.007 -0.395 3.595 1.00 0.00 C ATOM 348 O LYS A 27 -4.610 0.413 4.413 1.00 0.00 O ATOM 349 CB LYS A 27 -7.142 0.962 3.511 1.00 0.00 C ATOM 350 CG LYS A 27 -7.991 1.610 2.416 1.00 0.00 C ATOM 351 CD LYS A 27 -9.132 2.409 3.052 1.00 0.00 C ATOM 352 CE LYS A 27 -8.943 3.900 2.754 1.00 0.00 C ATOM 353 NZ LYS A 27 -10.019 4.590 3.521 1.00 0.00 N ATOM 0 H LYS A 27 -7.674 -1.842 2.362 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.188 -0.116 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.778 0.638 4.335 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.438 1.688 3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.372 2.266 1.803 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.395 0.844 1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.091 2.068 2.661 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.150 2.242 4.129 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.956 4.242 3.065 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.028 4.102 1.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.953 5.616 3.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.948 4.250 3.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.908 4.386 4.535 1.00 0.00 H new ATOM 367 N TRP A 28 -4.269 -1.420 3.238 1.00 0.00 N ATOM 368 CA TRP A 28 -2.914 -1.611 3.841 1.00 0.00 C ATOM 369 C TRP A 28 -1.854 -1.727 2.737 1.00 0.00 C ATOM 370 O TRP A 28 -2.141 -2.134 1.626 1.00 0.00 O ATOM 371 CB TRP A 28 -3.007 -2.896 4.686 1.00 0.00 C ATOM 372 CG TRP A 28 -2.888 -4.125 3.832 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.724 -4.668 3.404 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.950 -4.981 3.316 1.00 0.00 C ATOM 375 NE1 TRP A 28 -2.006 -5.796 2.655 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.361 -6.031 2.572 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.349 -4.947 3.419 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -4.136 -7.012 1.953 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -6.133 -5.934 2.798 1.00 0.00 C ATOM 380 CH2 TRP A 28 -5.527 -6.964 2.067 1.00 0.00 C ATOM 0 H TRP A 28 -4.546 -2.128 2.558 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.616 -0.766 4.462 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.218 -2.896 5.438 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.957 -2.913 5.221 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.737 -4.283 3.613 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.296 -6.383 2.217 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.826 -4.157 3.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.664 -7.803 1.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.209 -5.898 2.885 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.135 -7.720 1.592 1.00 0.00 H new ATOM 391 N CYS A 29 -0.633 -1.359 3.037 1.00 0.00 N ATOM 392 CA CYS A 29 0.451 -1.431 2.010 1.00 0.00 C ATOM 393 C CYS A 29 1.085 -2.826 1.991 1.00 0.00 C ATOM 394 O CYS A 29 1.352 -3.413 3.023 1.00 0.00 O ATOM 395 CB CYS A 29 1.479 -0.382 2.438 1.00 0.00 C ATOM 396 SG CYS A 29 2.691 -0.155 1.114 1.00 0.00 S ATOM 0 H CYS A 29 -0.340 -1.011 3.950 1.00 0.00 H new ATOM 0 HA CYS A 29 0.071 -1.245 1.005 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.982 0.563 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.979 -0.699 3.353 1.00 0.00 H new ATOM 401 N LYS A 30 1.333 -3.356 0.820 1.00 0.00 N ATOM 402 CA LYS A 30 1.957 -4.712 0.715 1.00 0.00 C ATOM 403 C LYS A 30 2.795 -4.810 -0.563 1.00 0.00 C ATOM 404 O LYS A 30 2.656 -4.009 -1.466 1.00 0.00 O ATOM 405 CB LYS A 30 0.784 -5.697 0.674 1.00 0.00 C ATOM 406 CG LYS A 30 -0.149 -5.360 -0.496 1.00 0.00 C ATOM 407 CD LYS A 30 -1.028 -6.571 -0.819 1.00 0.00 C ATOM 408 CE LYS A 30 -0.221 -7.598 -1.622 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.383 -7.194 -3.049 1.00 0.00 N ATOM 0 H LYS A 30 1.129 -2.906 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 30 2.627 -4.922 1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.158 -6.715 0.569 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.232 -5.656 1.613 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.773 -4.503 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.436 -5.079 -1.372 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.394 -7.023 0.103 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.902 -6.256 -1.389 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.828 -7.591 -1.328 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.593 -8.609 -1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.961 -7.901 -3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.853 -6.267 -3.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.552 -7.131 -3.500 1.00 0.00 H new ATOM 423 N VAL A 31 3.666 -5.785 -0.649 1.00 0.00 N ATOM 424 CA VAL A 31 4.512 -5.925 -1.875 1.00 0.00 C ATOM 425 C VAL A 31 3.655 -6.350 -3.074 1.00 0.00 C ATOM 426 O VAL A 31 2.692 -7.081 -2.936 1.00 0.00 O ATOM 427 CB VAL A 31 5.560 -7.002 -1.548 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.424 -6.545 -0.370 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.870 -8.326 -1.192 1.00 0.00 C ATOM 0 H VAL A 31 3.828 -6.487 0.073 1.00 0.00 H new ATOM 0 HA VAL A 31 4.985 -4.980 -2.143 1.00 0.00 H new ATOM 0 HB VAL A 31 6.190 -7.153 -2.425 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.165 -7.312 -0.143 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.932 -5.616 -0.630 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.792 -6.381 0.503 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.624 -9.079 -0.963 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.228 -8.180 -0.324 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.268 -8.661 -2.036 1.00 0.00 H new