USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 175:sc= 2.06 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 161:sc= 0.0809 (180deg=-0.00989) USER MOD Single : A 1 GLY N :NH3+ -145:sc= 0.0099 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 82:sc= 0.194 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= -0.0082 X(o=-0.0082,f=-0.0082) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 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= -0.142 X(o=-0.14,f=-0.019) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.653 10.923 5.645 1.00 0.00 N ATOM 2 CA GLY A 1 7.908 10.573 4.220 1.00 0.00 C ATOM 3 C GLY A 1 6.809 9.635 3.715 1.00 0.00 C ATOM 4 O GLY A 1 5.644 9.805 4.024 1.00 0.00 O ATOM 0 H1 GLY A 1 7.951 11.904 5.820 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.638 10.828 5.849 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.192 10.282 6.262 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.935 11.478 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.882 10.094 4.122 1.00 0.00 H new ATOM 10 N CYS A 2 7.175 8.644 2.941 1.00 0.00 N ATOM 11 CA CYS A 2 6.158 7.683 2.412 1.00 0.00 C ATOM 12 C CYS A 2 5.974 6.511 3.386 1.00 0.00 C ATOM 13 O CYS A 2 6.626 6.437 4.412 1.00 0.00 O ATOM 14 CB CYS A 2 6.728 7.194 1.076 1.00 0.00 C ATOM 15 SG CYS A 2 8.160 6.125 1.374 1.00 0.00 S ATOM 0 H CYS A 2 8.135 8.458 2.652 1.00 0.00 H new ATOM 0 HA CYS A 2 5.179 8.146 2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.964 6.648 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.020 8.045 0.461 1.00 0.00 H new ATOM 20 N LYS A 3 5.093 5.595 3.069 1.00 0.00 N ATOM 21 CA LYS A 3 4.866 4.424 3.974 1.00 0.00 C ATOM 22 C LYS A 3 5.782 3.261 3.568 1.00 0.00 C ATOM 23 O LYS A 3 6.664 3.415 2.744 1.00 0.00 O ATOM 24 CB LYS A 3 3.391 4.049 3.786 1.00 0.00 C ATOM 25 CG LYS A 3 2.509 5.263 4.091 1.00 0.00 C ATOM 26 CD LYS A 3 1.271 4.822 4.878 1.00 0.00 C ATOM 27 CE LYS A 3 1.550 4.933 6.382 1.00 0.00 C ATOM 28 NZ LYS A 3 1.244 6.349 6.738 1.00 0.00 N ATOM 0 H LYS A 3 4.521 5.606 2.224 1.00 0.00 H new ATOM 0 HA LYS A 3 5.090 4.655 5.015 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.219 3.709 2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.129 3.222 4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.073 5.998 4.665 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.207 5.747 3.162 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.417 5.444 4.610 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.011 3.795 4.621 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.927 4.242 6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.587 4.686 6.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.413 6.496 7.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.857 6.985 6.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.248 6.554 6.520 1.00 0.00 H new ATOM 42 N GLY A 4 5.586 2.103 4.147 1.00 0.00 N ATOM 43 CA GLY A 4 6.450 0.934 3.800 1.00 0.00 C ATOM 44 C GLY A 4 5.583 -0.305 3.567 1.00 0.00 C ATOM 45 O GLY A 4 4.941 -0.437 2.543 1.00 0.00 O ATOM 0 H GLY A 4 4.865 1.917 4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.032 1.154 2.905 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.161 0.745 4.604 1.00 0.00 H new ATOM 49 N PHE A 5 5.565 -1.216 4.509 1.00 0.00 N ATOM 50 CA PHE A 5 4.745 -2.456 4.349 1.00 0.00 C ATOM 51 C PHE A 5 3.767 -2.608 5.522 1.00 0.00 C ATOM 52 O PHE A 5 4.105 -2.349 6.663 1.00 0.00 O ATOM 53 CB PHE A 5 5.765 -3.598 4.341 1.00 0.00 C ATOM 54 CG PHE A 5 5.054 -4.918 4.138 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.715 -5.342 2.847 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.736 -5.717 5.243 1.00 0.00 C ATOM 57 CE1 PHE A 5 4.059 -6.565 2.663 1.00 0.00 C ATOM 58 CE2 PHE A 5 4.079 -6.939 5.058 1.00 0.00 C ATOM 59 CZ PHE A 5 3.740 -7.363 3.767 1.00 0.00 C ATOM 0 H PHE A 5 6.085 -1.153 5.384 1.00 0.00 H new ATOM 0 HA PHE A 5 4.140 -2.440 3.442 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.494 -3.441 3.546 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.316 -3.612 5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.959 -4.726 1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.998 -5.390 6.239 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.799 -6.893 1.667 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.834 -7.555 5.911 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.233 -8.306 3.624 1.00 0.00 H new ATOM 69 N GLY A 6 2.557 -3.025 5.241 1.00 0.00 N ATOM 70 CA GLY A 6 1.539 -3.199 6.322 1.00 0.00 C ATOM 71 C GLY A 6 1.077 -1.828 6.841 1.00 0.00 C ATOM 72 O GLY A 6 0.495 -1.728 7.904 1.00 0.00 O ATOM 0 H GLY A 6 2.229 -3.254 4.303 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.685 -3.758 5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.962 -3.782 7.140 1.00 0.00 H new ATOM 76 N ASP A 7 1.333 -0.773 6.101 1.00 0.00 N ATOM 77 CA ASP A 7 0.909 0.588 6.548 1.00 0.00 C ATOM 78 C ASP A 7 -0.489 0.912 6.006 1.00 0.00 C ATOM 79 O ASP A 7 -0.911 0.373 5.002 1.00 0.00 O ATOM 80 CB ASP A 7 1.952 1.541 5.957 1.00 0.00 C ATOM 81 CG ASP A 7 3.249 1.457 6.769 1.00 0.00 C ATOM 82 OD1 ASP A 7 4.038 0.563 6.501 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.435 2.289 7.641 1.00 0.00 O ATOM 0 H ASP A 7 1.819 -0.800 5.205 1.00 0.00 H new ATOM 0 HA ASP A 7 0.853 0.669 7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.146 1.282 4.916 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.572 2.562 5.966 1.00 0.00 H new ATOM 88 N SER A 8 -1.206 1.793 6.660 1.00 0.00 N ATOM 89 CA SER A 8 -2.576 2.153 6.180 1.00 0.00 C ATOM 90 C SER A 8 -2.485 3.169 5.031 1.00 0.00 C ATOM 91 O SER A 8 -2.463 4.366 5.249 1.00 0.00 O ATOM 92 CB SER A 8 -3.280 2.767 7.395 1.00 0.00 C ATOM 93 OG SER A 8 -4.674 2.869 7.130 1.00 0.00 O ATOM 0 H SER A 8 -0.902 2.278 7.504 1.00 0.00 H new ATOM 0 HA SER A 8 -3.119 1.289 5.795 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.110 2.151 8.278 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.866 3.752 7.610 1.00 0.00 H new ATOM 0 HG SER A 8 -5.127 3.260 7.906 1.00 0.00 H new ATOM 99 N CYS A 9 -2.431 2.695 3.809 1.00 0.00 N ATOM 100 CA CYS A 9 -2.340 3.628 2.641 1.00 0.00 C ATOM 101 C CYS A 9 -3.643 3.599 1.832 1.00 0.00 C ATOM 102 O CYS A 9 -4.328 2.594 1.770 1.00 0.00 O ATOM 103 CB CYS A 9 -1.161 3.116 1.803 1.00 0.00 C ATOM 104 SG CYS A 9 -1.658 1.658 0.849 1.00 0.00 S ATOM 0 H CYS A 9 -2.446 1.703 3.570 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.190 4.662 2.952 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.817 3.900 1.129 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.324 2.865 2.455 1.00 0.00 H new ATOM 109 N THR A 10 -3.988 4.699 1.209 1.00 0.00 N ATOM 110 CA THR A 10 -5.244 4.747 0.401 1.00 0.00 C ATOM 111 C THR A 10 -4.930 4.477 -1.077 1.00 0.00 C ATOM 112 O THR A 10 -4.053 5.101 -1.645 1.00 0.00 O ATOM 113 CB THR A 10 -5.791 6.169 0.584 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.813 6.496 1.968 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.212 6.250 0.020 1.00 0.00 C ATOM 0 H THR A 10 -3.452 5.567 1.226 1.00 0.00 H new ATOM 0 HA THR A 10 -5.965 3.994 0.718 1.00 0.00 H new ATOM 0 HB THR A 10 -5.149 6.873 0.054 1.00 0.00 H new ATOM 0 HG1 THR A 10 -4.923 6.795 2.248 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.598 7.261 0.151 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.197 6.002 -1.041 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.854 5.545 0.548 1.00 0.00 H new ATOM 123 N PRO A 11 -5.663 3.551 -1.653 1.00 0.00 N ATOM 124 CA PRO A 11 -5.461 3.201 -3.082 1.00 0.00 C ATOM 125 C PRO A 11 -5.949 4.341 -3.978 1.00 0.00 C ATOM 126 O PRO A 11 -7.055 4.829 -3.831 1.00 0.00 O ATOM 127 CB PRO A 11 -6.309 1.945 -3.272 1.00 0.00 C ATOM 128 CG PRO A 11 -7.352 2.024 -2.204 1.00 0.00 C ATOM 129 CD PRO A 11 -6.733 2.753 -1.041 1.00 0.00 C ATOM 0 HA PRO A 11 -4.415 3.037 -3.343 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.760 1.918 -4.264 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.707 1.042 -3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.235 2.552 -2.565 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.676 1.027 -1.906 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.461 3.385 -0.532 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.339 2.059 -0.299 1.00 0.00 H new ATOM 137 N GLY A 12 -5.120 4.781 -4.886 1.00 0.00 N ATOM 138 CA GLY A 12 -5.508 5.907 -5.784 1.00 0.00 C ATOM 139 C GLY A 12 -4.826 7.191 -5.296 1.00 0.00 C ATOM 140 O GLY A 12 -4.577 8.099 -6.066 1.00 0.00 O ATOM 0 H GLY A 12 -4.185 4.406 -5.045 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.212 5.690 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.591 6.032 -5.785 1.00 0.00 H new ATOM 144 N LYS A 13 -4.517 7.267 -4.021 1.00 0.00 N ATOM 145 CA LYS A 13 -3.843 8.485 -3.476 1.00 0.00 C ATOM 146 C LYS A 13 -2.318 8.294 -3.435 1.00 0.00 C ATOM 147 O LYS A 13 -1.584 9.225 -3.162 1.00 0.00 O ATOM 148 CB LYS A 13 -4.397 8.645 -2.057 1.00 0.00 C ATOM 149 CG LYS A 13 -5.366 9.828 -2.014 1.00 0.00 C ATOM 150 CD LYS A 13 -6.525 9.504 -1.068 1.00 0.00 C ATOM 151 CE LYS A 13 -7.354 10.769 -0.825 1.00 0.00 C ATOM 152 NZ LYS A 13 -8.734 10.425 -1.272 1.00 0.00 N ATOM 0 H LYS A 13 -4.704 6.535 -3.336 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.032 9.362 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.908 7.732 -1.750 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.580 8.805 -1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.847 10.725 -1.676 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.746 10.037 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.152 8.722 -1.498 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.141 9.121 -0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.340 11.052 0.227 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.957 11.614 -1.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.358 11.246 -1.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.718 10.166 -2.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.090 9.623 -0.714 1.00 0.00 H new ATOM 166 N ASN A 14 -1.838 7.094 -3.698 1.00 0.00 N ATOM 167 CA ASN A 14 -0.362 6.832 -3.674 1.00 0.00 C ATOM 168 C ASN A 14 0.241 7.275 -2.331 1.00 0.00 C ATOM 169 O ASN A 14 1.145 8.088 -2.282 1.00 0.00 O ATOM 170 CB ASN A 14 0.220 7.649 -4.836 1.00 0.00 C ATOM 171 CG ASN A 14 -0.375 7.161 -6.160 1.00 0.00 C ATOM 172 OD1 ASN A 14 -1.290 7.764 -6.686 1.00 0.00 O ATOM 173 ND2 ASN A 14 0.107 6.087 -6.726 1.00 0.00 N ATOM 0 H ASN A 14 -2.412 6.283 -3.929 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.135 5.771 -3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.001 8.707 -4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.305 7.549 -4.855 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.284 5.756 -7.608 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.875 5.580 -6.286 1.00 0.00 H new ATOM 180 N GLU A 15 -0.258 6.740 -1.244 1.00 0.00 N ATOM 181 CA GLU A 15 0.278 7.119 0.101 1.00 0.00 C ATOM 182 C GLU A 15 1.580 6.362 0.390 1.00 0.00 C ATOM 183 O GLU A 15 2.470 6.871 1.046 1.00 0.00 O ATOM 184 CB GLU A 15 -0.811 6.713 1.097 1.00 0.00 C ATOM 185 CG GLU A 15 -0.913 7.764 2.204 1.00 0.00 C ATOM 186 CD GLU A 15 -2.388 8.061 2.495 1.00 0.00 C ATOM 187 OE1 GLU A 15 -3.017 7.249 3.153 1.00 0.00 O ATOM 188 OE2 GLU A 15 -2.861 9.094 2.052 1.00 0.00 O ATOM 0 H GLU A 15 -1.015 6.056 -1.230 1.00 0.00 H new ATOM 0 HA GLU A 15 0.510 8.182 0.164 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.768 6.616 0.585 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.579 5.739 1.527 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.419 7.405 3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.400 8.677 1.901 1.00 0.00 H new ATOM 195 N CYS A 16 1.695 5.151 -0.096 1.00 0.00 N ATOM 196 CA CYS A 16 2.935 4.353 0.143 1.00 0.00 C ATOM 197 C CYS A 16 4.029 4.749 -0.856 1.00 0.00 C ATOM 198 O CYS A 16 3.768 5.409 -1.847 1.00 0.00 O ATOM 199 CB CYS A 16 2.517 2.895 -0.070 1.00 0.00 C ATOM 200 SG CYS A 16 3.240 1.862 1.227 1.00 0.00 S ATOM 0 H CYS A 16 0.980 4.680 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 16 3.344 4.520 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.430 2.811 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.847 2.551 -1.050 1.00 0.00 H new ATOM 205 N CYS A 17 5.251 4.346 -0.605 1.00 0.00 N ATOM 206 CA CYS A 17 6.369 4.689 -1.541 1.00 0.00 C ATOM 207 C CYS A 17 6.155 4.000 -2.898 1.00 0.00 C ATOM 208 O CYS A 17 5.321 3.119 -3.015 1.00 0.00 O ATOM 209 CB CYS A 17 7.637 4.158 -0.863 1.00 0.00 C ATOM 210 SG CYS A 17 8.738 5.541 -0.470 1.00 0.00 S ATOM 0 H CYS A 17 5.523 3.794 0.208 1.00 0.00 H new ATOM 0 HA CYS A 17 6.430 5.760 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.376 3.617 0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.144 3.451 -1.520 1.00 0.00 H new ATOM 215 N PRO A 18 6.916 4.420 -3.886 1.00 0.00 N ATOM 216 CA PRO A 18 6.798 3.827 -5.244 1.00 0.00 C ATOM 217 C PRO A 18 7.491 2.457 -5.314 1.00 0.00 C ATOM 218 O PRO A 18 8.241 2.167 -6.228 1.00 0.00 O ATOM 219 CB PRO A 18 7.494 4.848 -6.141 1.00 0.00 C ATOM 220 CG PRO A 18 8.457 5.569 -5.247 1.00 0.00 C ATOM 221 CD PRO A 18 7.936 5.475 -3.834 1.00 0.00 C ATOM 0 HA PRO A 18 5.765 3.642 -5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.013 4.358 -6.965 1.00 0.00 H new ATOM 0 HB3 PRO A 18 6.775 5.538 -6.583 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.450 5.125 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.552 6.612 -5.550 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.732 5.223 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.510 6.423 -3.504 1.00 0.00 H new ATOM 229 N ASN A 19 7.217 1.614 -4.358 1.00 0.00 N ATOM 230 CA ASN A 19 7.815 0.247 -4.337 1.00 0.00 C ATOM 231 C ASN A 19 6.810 -0.751 -3.738 1.00 0.00 C ATOM 232 O ASN A 19 7.167 -1.857 -3.378 1.00 0.00 O ATOM 233 CB ASN A 19 9.050 0.370 -3.439 1.00 0.00 C ATOM 234 CG ASN A 19 10.249 0.827 -4.273 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.616 1.986 -4.247 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.881 -0.040 -5.019 1.00 0.00 N ATOM 0 H ASN A 19 6.594 1.817 -3.577 1.00 0.00 H new ATOM 0 HA ASN A 19 8.072 -0.113 -5.333 1.00 0.00 H new ATOM 0 HB2 ASN A 19 8.859 1.083 -2.637 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.266 -0.589 -2.968 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.681 0.256 -5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.574 -1.013 -5.042 1.00 0.00 H new ATOM 243 N TYR A 20 5.555 -0.364 -3.624 1.00 0.00 N ATOM 244 CA TYR A 20 4.529 -1.283 -3.039 1.00 0.00 C ATOM 245 C TYR A 20 3.175 -1.090 -3.735 1.00 0.00 C ATOM 246 O TYR A 20 2.968 -0.134 -4.459 1.00 0.00 O ATOM 247 CB TYR A 20 4.417 -0.872 -1.566 1.00 0.00 C ATOM 248 CG TYR A 20 5.696 -1.205 -0.830 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.967 -2.526 -0.457 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.609 -0.189 -0.521 1.00 0.00 C ATOM 251 CE1 TYR A 20 7.150 -2.831 0.227 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.791 -0.494 0.161 1.00 0.00 C ATOM 253 CZ TYR A 20 8.062 -1.816 0.535 1.00 0.00 C ATOM 254 OH TYR A 20 9.227 -2.117 1.209 1.00 0.00 O ATOM 0 H TYR A 20 5.202 0.549 -3.912 1.00 0.00 H new ATOM 0 HA TYR A 20 4.809 -2.329 -3.160 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.215 0.197 -1.494 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.577 -1.387 -1.100 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.264 -3.310 -0.697 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.400 0.831 -0.810 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.358 -3.850 0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.495 0.290 0.399 1.00 0.00 H new ATOM 0 HH TYR A 20 9.749 -1.298 1.342 1.00 0.00 H new ATOM 264 N ALA A 21 2.253 -1.989 -3.503 1.00 0.00 N ATOM 265 CA ALA A 21 0.901 -1.872 -4.125 1.00 0.00 C ATOM 266 C ALA A 21 -0.158 -1.716 -3.027 1.00 0.00 C ATOM 267 O ALA A 21 -0.367 -2.609 -2.226 1.00 0.00 O ATOM 268 CB ALA A 21 0.701 -3.181 -4.891 1.00 0.00 C ATOM 0 H ALA A 21 2.381 -2.805 -2.905 1.00 0.00 H new ATOM 0 HA ALA A 21 0.813 -1.007 -4.782 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.274 -3.172 -5.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.482 -3.285 -5.644 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.752 -4.020 -4.197 1.00 0.00 H new ATOM 274 N CYS A 22 -0.821 -0.585 -2.978 1.00 0.00 N ATOM 275 CA CYS A 22 -1.865 -0.367 -1.926 1.00 0.00 C ATOM 276 C CYS A 22 -3.063 -1.287 -2.168 1.00 0.00 C ATOM 277 O CYS A 22 -3.605 -1.345 -3.258 1.00 0.00 O ATOM 278 CB CYS A 22 -2.280 1.101 -2.059 1.00 0.00 C ATOM 279 SG CYS A 22 -1.182 2.132 -1.057 1.00 0.00 S ATOM 0 H CYS A 22 -0.685 0.196 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.489 -0.590 -0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.233 1.410 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.313 1.229 -1.734 1.00 0.00 H new ATOM 284 N SER A 23 -3.478 -2.007 -1.157 1.00 0.00 N ATOM 285 CA SER A 23 -4.641 -2.930 -1.313 1.00 0.00 C ATOM 286 C SER A 23 -5.956 -2.163 -1.144 1.00 0.00 C ATOM 287 O SER A 23 -6.016 -1.150 -0.471 1.00 0.00 O ATOM 288 CB SER A 23 -4.478 -3.968 -0.201 1.00 0.00 C ATOM 289 OG SER A 23 -5.303 -5.090 -0.484 1.00 0.00 O ATOM 0 H SER A 23 -3.059 -1.995 -0.227 1.00 0.00 H new ATOM 0 HA SER A 23 -4.669 -3.392 -2.300 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.436 -4.278 -0.126 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.751 -3.534 0.761 1.00 0.00 H new ATOM 0 HG SER A 23 -5.143 -5.790 0.182 1.00 0.00 H new ATOM 295 N SER A 24 -7.011 -2.645 -1.752 1.00 0.00 N ATOM 296 CA SER A 24 -8.335 -1.958 -1.637 1.00 0.00 C ATOM 297 C SER A 24 -9.254 -2.694 -0.642 1.00 0.00 C ATOM 298 O SER A 24 -10.335 -2.227 -0.335 1.00 0.00 O ATOM 299 CB SER A 24 -8.926 -2.001 -3.049 1.00 0.00 C ATOM 300 OG SER A 24 -9.113 -3.354 -3.446 1.00 0.00 O ATOM 0 H SER A 24 -7.013 -3.488 -2.326 1.00 0.00 H new ATOM 0 HA SER A 24 -8.232 -0.939 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.877 -1.470 -3.072 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.261 -1.495 -3.748 1.00 0.00 H new ATOM 0 HG SER A 24 -9.493 -3.380 -4.349 1.00 0.00 H new ATOM 306 N LYS A 25 -8.836 -3.833 -0.135 1.00 0.00 N ATOM 307 CA LYS A 25 -9.691 -4.585 0.837 1.00 0.00 C ATOM 308 C LYS A 25 -9.678 -3.887 2.202 1.00 0.00 C ATOM 309 O LYS A 25 -10.710 -3.513 2.725 1.00 0.00 O ATOM 310 CB LYS A 25 -9.062 -5.980 0.935 1.00 0.00 C ATOM 311 CG LYS A 25 -10.066 -7.031 0.456 1.00 0.00 C ATOM 312 CD LYS A 25 -9.351 -8.371 0.267 1.00 0.00 C ATOM 313 CE LYS A 25 -10.389 -9.489 0.121 1.00 0.00 C ATOM 314 NZ LYS A 25 -9.725 -10.533 -0.711 1.00 0.00 N ATOM 0 H LYS A 25 -7.941 -4.272 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.732 -4.635 0.516 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.157 -6.025 0.330 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.768 -6.186 1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.873 -7.136 1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.521 -6.714 -0.482 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.714 -8.334 -0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.702 -8.572 1.119 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.679 -9.886 1.094 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.297 -9.123 -0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.377 -11.331 -0.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.466 -10.129 -1.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.868 -10.869 -0.228 1.00 0.00 H new ATOM 328 N HIS A 26 -8.516 -3.706 2.772 1.00 0.00 N ATOM 329 CA HIS A 26 -8.421 -3.024 4.102 1.00 0.00 C ATOM 330 C HIS A 26 -7.515 -1.784 4.015 1.00 0.00 C ATOM 331 O HIS A 26 -7.100 -1.243 5.025 1.00 0.00 O ATOM 332 CB HIS A 26 -7.819 -4.070 5.047 1.00 0.00 C ATOM 333 CG HIS A 26 -8.688 -4.208 6.268 1.00 0.00 C ATOM 334 ND1 HIS A 26 -8.939 -5.435 6.862 1.00 0.00 N ATOM 335 CD2 HIS A 26 -9.371 -3.282 7.019 1.00 0.00 C ATOM 336 CE1 HIS A 26 -9.741 -5.217 7.920 1.00 0.00 C ATOM 337 NE2 HIS A 26 -10.036 -3.921 8.061 1.00 0.00 N ATOM 0 H HIS A 26 -7.624 -4.001 2.375 1.00 0.00 H new ATOM 0 HA HIS A 26 -9.393 -2.673 4.449 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.736 -5.030 4.537 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -6.811 -3.775 5.337 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -9.389 -2.219 6.829 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -10.103 -5.995 8.576 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -10.622 -3.493 8.778 1.00 0.00 H new ATOM 345 N LYS A 27 -7.216 -1.325 2.818 1.00 0.00 N ATOM 346 CA LYS A 27 -6.349 -0.115 2.645 1.00 0.00 C ATOM 347 C LYS A 27 -4.977 -0.308 3.313 1.00 0.00 C ATOM 348 O LYS A 27 -4.529 0.525 4.080 1.00 0.00 O ATOM 349 CB LYS A 27 -7.123 1.038 3.301 1.00 0.00 C ATOM 350 CG LYS A 27 -7.440 2.102 2.246 1.00 0.00 C ATOM 351 CD LYS A 27 -8.842 2.666 2.486 1.00 0.00 C ATOM 352 CE LYS A 27 -8.733 4.077 3.072 1.00 0.00 C ATOM 353 NZ LYS A 27 -9.920 4.811 2.548 1.00 0.00 N ATOM 0 H LYS A 27 -7.540 -1.744 1.946 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.144 0.081 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.045 0.665 3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.534 1.474 4.108 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.703 2.903 2.291 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.378 1.668 1.248 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.400 2.692 1.550 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.394 2.019 3.168 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.735 4.052 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.805 4.560 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.912 5.787 2.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.888 4.826 1.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.789 4.334 2.861 1.00 0.00 H new ATOM 367 N TRP A 28 -4.299 -1.390 3.014 1.00 0.00 N ATOM 368 CA TRP A 28 -2.949 -1.617 3.620 1.00 0.00 C ATOM 369 C TRP A 28 -1.882 -1.676 2.517 1.00 0.00 C ATOM 370 O TRP A 28 -2.180 -1.954 1.370 1.00 0.00 O ATOM 371 CB TRP A 28 -3.056 -2.942 4.397 1.00 0.00 C ATOM 372 CG TRP A 28 -2.912 -4.127 3.486 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.751 -4.558 2.942 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.942 -5.048 3.026 1.00 0.00 C ATOM 375 NE1 TRP A 28 -2.005 -5.678 2.172 1.00 0.00 N ATOM 376 CE2 TRP A 28 -3.342 -6.020 2.192 1.00 0.00 C ATOM 377 CE3 TRP A 28 -5.326 -5.128 3.249 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -4.092 -7.038 1.601 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -6.084 -6.151 2.657 1.00 0.00 C ATOM 380 CH2 TRP A 28 -5.469 -7.105 1.835 1.00 0.00 C ATOM 0 H TRP A 28 -4.620 -2.122 2.380 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.650 -0.809 4.288 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -2.285 -2.977 5.166 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.018 -2.989 4.908 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.783 -4.101 3.086 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.291 -6.189 1.653 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.811 -4.398 3.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.612 -7.769 0.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -7.148 -6.203 2.836 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.057 -7.890 1.383 1.00 0.00 H new ATOM 391 N CYS A 29 -0.645 -1.405 2.852 1.00 0.00 N ATOM 392 CA CYS A 29 0.435 -1.435 1.818 1.00 0.00 C ATOM 393 C CYS A 29 1.129 -2.800 1.793 1.00 0.00 C ATOM 394 O CYS A 29 1.350 -3.418 2.818 1.00 0.00 O ATOM 395 CB CYS A 29 1.420 -0.339 2.229 1.00 0.00 C ATOM 396 SG CYS A 29 2.525 0.015 0.840 1.00 0.00 S ATOM 0 H CYS A 29 -0.337 -1.165 3.794 1.00 0.00 H new ATOM 0 HA CYS A 29 0.037 -1.271 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.880 0.562 2.519 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.997 -0.658 3.097 1.00 0.00 H new ATOM 401 N LYS A 30 1.474 -3.267 0.623 1.00 0.00 N ATOM 402 CA LYS A 30 2.158 -4.589 0.500 1.00 0.00 C ATOM 403 C LYS A 30 3.021 -4.615 -0.765 1.00 0.00 C ATOM 404 O LYS A 30 2.885 -3.773 -1.630 1.00 0.00 O ATOM 405 CB LYS A 30 1.026 -5.619 0.406 1.00 0.00 C ATOM 406 CG LYS A 30 0.137 -5.310 -0.804 1.00 0.00 C ATOM 407 CD LYS A 30 -0.569 -6.589 -1.260 1.00 0.00 C ATOM 408 CE LYS A 30 -1.653 -6.242 -2.285 1.00 0.00 C ATOM 409 NZ LYS A 30 -2.926 -6.743 -1.692 1.00 0.00 N ATOM 0 H LYS A 30 1.310 -2.785 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 30 2.820 -4.794 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.442 -6.622 0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.431 -5.602 1.319 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.599 -4.549 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.739 -4.905 -1.617 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.153 -7.278 -1.699 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.014 -7.096 -0.403 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.697 -5.168 -2.463 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.453 -6.716 -3.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.732 -6.275 -2.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.994 -7.771 -1.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.941 -6.532 -0.674 1.00 0.00 H new ATOM 423 N VAL A 31 3.904 -5.573 -0.885 1.00 0.00 N ATOM 424 CA VAL A 31 4.768 -5.643 -2.104 1.00 0.00 C ATOM 425 C VAL A 31 3.920 -5.980 -3.338 1.00 0.00 C ATOM 426 O VAL A 31 2.812 -6.474 -3.228 1.00 0.00 O ATOM 427 CB VAL A 31 5.794 -6.753 -1.830 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.700 -6.340 -0.668 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.076 -8.064 -1.482 1.00 0.00 C ATOM 0 H VAL A 31 4.065 -6.307 -0.195 1.00 0.00 H new ATOM 0 HA VAL A 31 5.259 -4.691 -2.305 1.00 0.00 H new ATOM 0 HB VAL A 31 6.397 -6.906 -2.725 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.427 -7.129 -0.475 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.223 -5.419 -0.924 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.096 -6.178 0.225 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.814 -8.843 -1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.463 -7.918 -0.593 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.441 -8.363 -2.316 1.00 0.00 H new ATOM 439 N TYR A 32 4.439 -5.719 -4.510 1.00 0.00 N ATOM 440 CA TYR A 32 3.671 -6.025 -5.762 1.00 0.00 C ATOM 441 C TYR A 32 4.150 -7.346 -6.389 1.00 0.00 C ATOM 442 O TYR A 32 3.864 -7.631 -7.537 1.00 0.00 O ATOM 443 CB TYR A 32 3.929 -4.838 -6.711 1.00 0.00 C ATOM 444 CG TYR A 32 5.416 -4.641 -6.931 1.00 0.00 C ATOM 445 CD1 TYR A 32 6.110 -5.457 -7.835 1.00 0.00 C ATOM 446 CD2 TYR A 32 6.099 -3.639 -6.229 1.00 0.00 C ATOM 447 CE1 TYR A 32 7.484 -5.269 -8.036 1.00 0.00 C ATOM 448 CE2 TYR A 32 7.472 -3.454 -6.430 1.00 0.00 C ATOM 449 CZ TYR A 32 8.165 -4.268 -7.334 1.00 0.00 C ATOM 450 OH TYR A 32 9.518 -4.083 -7.533 1.00 0.00 O ATOM 0 H TYR A 32 5.361 -5.308 -4.658 1.00 0.00 H new ATOM 0 HA TYR A 32 2.607 -6.149 -5.559 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.435 -5.016 -7.666 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.495 -3.930 -6.292 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.586 -6.231 -8.377 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.566 -3.009 -5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.018 -5.897 -8.733 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.997 -2.682 -5.887 1.00 0.00 H new ATOM 0 HH TYR A 32 9.834 -3.347 -6.969 1.00 0.00 H new ATOM 460 N LEU A 33 4.868 -8.157 -5.646 1.00 0.00 N ATOM 461 CA LEU A 33 5.355 -9.456 -6.202 1.00 0.00 C ATOM 462 C LEU A 33 4.259 -10.525 -6.090 1.00 0.00 C ATOM 463 O LEU A 33 3.756 -10.726 -4.995 1.00 0.00 O ATOM 464 CB LEU A 33 6.569 -9.829 -5.342 1.00 0.00 C ATOM 465 CG LEU A 33 7.550 -10.661 -6.172 1.00 0.00 C ATOM 466 CD1 LEU A 33 8.982 -10.364 -5.719 1.00 0.00 C ATOM 467 CD2 LEU A 33 7.250 -12.151 -5.973 1.00 0.00 C ATOM 468 OXT LEU A 33 3.942 -11.126 -7.104 1.00 0.00 O ATOM 0 H LEU A 33 5.136 -7.973 -4.679 1.00 0.00 H new ATOM 0 HA LEU A 33 5.616 -9.382 -7.258 1.00 0.00 H new ATOM 0 HB2 LEU A 33 7.060 -8.927 -4.977 1.00 0.00 H new ATOM 0 HB3 LEU A 33 6.248 -10.393 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 33 7.442 -10.406 -7.226 1.00 0.00 H new ATOM 0 HD11 LEU A 33 9.681 -10.956 -6.310 1.00 0.00 H new ATOM 0 HD12 LEU A 33 9.196 -9.304 -5.859 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.091 -10.620 -4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.948 -12.745 -6.564 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.358 -12.406 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.230 -12.363 -6.295 1.00 0.00 H new TER 480 LEU A 33