USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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+ -172:sc= 0 (180deg=-0.0577) 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+ 179:sc= 0 (180deg=-0.000471) USER MOD Single : A 14 ASN : amide:sc= -0.06 K(o=-0.06,f=-4.2!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.022 USER MOD Single : A 24 ASN : amide:sc= -0.0609 K(o=-0.061,f=-0.8) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -0.348 K(o=-0.35,f=-0.95) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0217) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 22.339 3.234 -2.045 1.00 0.00 N ATOM 19 CA CYS A 2 21.154 2.654 -2.659 1.00 0.00 C ATOM 20 C CYS A 2 21.246 1.128 -2.756 1.00 0.00 C ATOM 21 O CYS A 2 22.324 0.567 -2.960 1.00 0.00 O ATOM 22 CB CYS A 2 20.900 3.312 -4.023 1.00 0.00 C ATOM 23 SG CYS A 2 22.053 2.904 -5.359 1.00 0.00 S ATOM 0 HA CYS A 2 20.296 2.859 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.895 3.042 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 2 20.910 4.393 -3.885 1.00 0.00 H new ATOM 28 N LYS A 3 20.090 0.473 -2.600 1.00 0.00 N ATOM 29 CA LYS A 3 19.940 -0.975 -2.690 1.00 0.00 C ATOM 30 C LYS A 3 19.842 -1.382 -4.163 1.00 0.00 C ATOM 31 O LYS A 3 18.926 -0.959 -4.868 1.00 0.00 O ATOM 32 CB LYS A 3 18.691 -1.406 -1.904 1.00 0.00 C ATOM 33 CG LYS A 3 18.869 -1.342 -0.378 1.00 0.00 C ATOM 34 CD LYS A 3 19.764 -2.455 0.186 1.00 0.00 C ATOM 35 CE LYS A 3 19.852 -2.378 1.714 1.00 0.00 C ATOM 36 NZ LYS A 3 20.547 -1.163 2.173 1.00 0.00 N ATOM 0 H LYS A 3 19.212 0.953 -2.402 1.00 0.00 H new ATOM 0 HA LYS A 3 20.805 -1.475 -2.255 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.854 -0.769 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 3 18.427 -2.425 -2.188 1.00 0.00 H new ATOM 0 HG2 LYS A 3 19.295 -0.375 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 3 17.889 -1.400 0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 3 19.369 -3.427 -0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.763 -2.374 -0.243 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.847 -2.400 2.135 1.00 0.00 H new ATOM 0 HE3 LYS A 3 20.375 -3.257 2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 20.702 -1.219 3.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 21.464 -1.083 1.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 19.966 -0.328 1.956 1.00 0.00 H new ATOM 50 N GLY A 4 20.789 -2.211 -4.625 1.00 0.00 N ATOM 51 CA GLY A 4 20.832 -2.719 -5.989 1.00 0.00 C ATOM 52 C GLY A 4 19.698 -3.706 -6.276 1.00 0.00 C ATOM 53 O GLY A 4 18.901 -4.033 -5.397 1.00 0.00 O ATOM 0 H GLY A 4 21.557 -2.549 -4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.770 -1.885 -6.687 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.790 -3.209 -6.162 1.00 0.00 H new ATOM 57 N PHE A 5 19.632 -4.175 -7.526 1.00 0.00 N ATOM 58 CA PHE A 5 18.644 -5.102 -8.019 1.00 0.00 C ATOM 59 C PHE A 5 18.730 -6.435 -7.270 1.00 0.00 C ATOM 60 O PHE A 5 19.761 -7.109 -7.295 1.00 0.00 O ATOM 61 CB PHE A 5 18.902 -5.264 -9.518 1.00 0.00 C ATOM 62 CG PHE A 5 18.017 -6.290 -10.178 1.00 0.00 C ATOM 63 CD1 PHE A 5 16.622 -6.234 -10.001 1.00 0.00 C ATOM 64 CD2 PHE A 5 18.602 -7.333 -10.920 1.00 0.00 C ATOM 65 CE1 PHE A 5 15.812 -7.240 -10.544 1.00 0.00 C ATOM 66 CE2 PHE A 5 17.789 -8.329 -11.476 1.00 0.00 C ATOM 67 CZ PHE A 5 16.402 -8.279 -11.278 1.00 0.00 C ATOM 0 H PHE A 5 20.302 -3.898 -8.243 1.00 0.00 H new ATOM 0 HA PHE A 5 17.632 -4.731 -7.853 1.00 0.00 H new ATOM 0 HB2 PHE A 5 18.756 -4.302 -10.009 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.944 -5.545 -9.670 1.00 0.00 H new ATOM 0 HD1 PHE A 5 16.178 -5.419 -9.449 1.00 0.00 H new ATOM 0 HD2 PHE A 5 19.672 -7.365 -11.060 1.00 0.00 H new ATOM 0 HE1 PHE A 5 14.742 -7.215 -10.398 1.00 0.00 H new ATOM 0 HE2 PHE A 5 18.227 -9.130 -12.053 1.00 0.00 H new ATOM 0 HZ PHE A 5 15.777 -9.054 -11.698 1.00 0.00 H new ATOM 77 N GLY A 6 17.629 -6.789 -6.597 1.00 0.00 N ATOM 78 CA GLY A 6 17.491 -8.000 -5.807 1.00 0.00 C ATOM 79 C GLY A 6 18.128 -7.876 -4.421 1.00 0.00 C ATOM 80 O GLY A 6 18.676 -8.859 -3.925 1.00 0.00 O ATOM 0 H GLY A 6 16.786 -6.215 -6.593 1.00 0.00 H new ATOM 0 HA2 GLY A 6 16.433 -8.238 -5.696 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.951 -8.832 -6.341 1.00 0.00 H new ATOM 84 N LYS A 7 18.028 -6.689 -3.799 1.00 0.00 N ATOM 85 CA LYS A 7 18.503 -6.404 -2.448 1.00 0.00 C ATOM 86 C LYS A 7 17.334 -5.876 -1.611 1.00 0.00 C ATOM 87 O LYS A 7 16.617 -4.972 -2.042 1.00 0.00 O ATOM 88 CB LYS A 7 19.655 -5.386 -2.476 1.00 0.00 C ATOM 89 CG LYS A 7 20.899 -5.812 -3.278 1.00 0.00 C ATOM 90 CD LYS A 7 21.611 -7.067 -2.749 1.00 0.00 C ATOM 91 CE LYS A 7 22.096 -6.889 -1.308 1.00 0.00 C ATOM 92 NZ LYS A 7 22.817 -8.081 -0.832 1.00 0.00 N ATOM 0 H LYS A 7 17.598 -5.878 -4.244 1.00 0.00 H new ATOM 0 HA LYS A 7 18.886 -7.321 -2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 7 19.280 -4.451 -2.891 1.00 0.00 H new ATOM 0 HB3 LYS A 7 19.959 -5.180 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 7 20.604 -5.988 -4.312 1.00 0.00 H new ATOM 0 HG3 LYS A 7 21.609 -4.985 -3.286 1.00 0.00 H new ATOM 0 HD2 LYS A 7 20.931 -7.918 -2.800 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.461 -7.299 -3.391 1.00 0.00 H new ATOM 0 HE2 LYS A 7 22.749 -6.019 -1.247 1.00 0.00 H new ATOM 0 HE3 LYS A 7 21.244 -6.694 -0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 23.132 -7.928 0.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 22.185 -8.906 -0.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 23.644 -8.252 -1.439 1.00 0.00 H new ATOM 106 N SER A 8 17.154 -6.464 -0.419 1.00 0.00 N ATOM 107 CA SER A 8 16.043 -6.202 0.490 1.00 0.00 C ATOM 108 C SER A 8 16.010 -4.731 0.914 1.00 0.00 C ATOM 109 O SER A 8 16.975 -4.218 1.481 1.00 0.00 O ATOM 110 CB SER A 8 16.144 -7.122 1.711 1.00 0.00 C ATOM 111 OG SER A 8 15.995 -8.474 1.329 1.00 0.00 O ATOM 0 H SER A 8 17.805 -7.159 -0.054 1.00 0.00 H new ATOM 0 HA SER A 8 15.109 -6.411 -0.032 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.108 -6.981 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 8 15.376 -6.857 2.437 1.00 0.00 H new ATOM 0 HG SER A 8 16.064 -9.047 2.121 1.00 0.00 H new ATOM 117 N CYS A 9 14.891 -4.064 0.599 1.00 0.00 N ATOM 118 CA CYS A 9 14.707 -2.628 0.777 1.00 0.00 C ATOM 119 C CYS A 9 14.206 -2.257 2.178 1.00 0.00 C ATOM 120 O CYS A 9 13.790 -3.106 2.968 1.00 0.00 O ATOM 121 CB CYS A 9 13.702 -2.119 -0.265 1.00 0.00 C ATOM 122 SG CYS A 9 11.980 -2.591 0.070 1.00 0.00 S ATOM 0 H CYS A 9 14.072 -4.525 0.204 1.00 0.00 H new ATOM 0 HA CYS A 9 15.683 -2.159 0.649 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.766 -1.032 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.987 -2.500 -1.245 1.00 0.00 H new ATOM 127 N VAL A 10 14.181 -0.942 2.415 1.00 0.00 N ATOM 128 CA VAL A 10 13.325 -0.282 3.392 1.00 0.00 C ATOM 129 C VAL A 10 11.919 -0.173 2.776 1.00 0.00 C ATOM 130 O VAL A 10 11.818 0.271 1.629 1.00 0.00 O ATOM 131 CB VAL A 10 13.884 1.128 3.689 1.00 0.00 C ATOM 132 CG1 VAL A 10 12.893 2.001 4.476 1.00 0.00 C ATOM 133 CG2 VAL A 10 15.201 1.041 4.477 1.00 0.00 C ATOM 0 H VAL A 10 14.780 -0.288 1.911 1.00 0.00 H new ATOM 0 HA VAL A 10 13.287 -0.845 4.325 1.00 0.00 H new ATOM 0 HB VAL A 10 14.058 1.595 2.720 1.00 0.00 H new ATOM 0 HG11 VAL A 10 13.336 2.980 4.658 1.00 0.00 H new ATOM 0 HG12 VAL A 10 11.975 2.119 3.900 1.00 0.00 H new ATOM 0 HG13 VAL A 10 12.665 1.524 5.429 1.00 0.00 H new ATOM 0 HG21 VAL A 10 15.574 2.046 4.674 1.00 0.00 H new ATOM 0 HG22 VAL A 10 15.026 0.527 5.422 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.938 0.488 3.894 1.00 0.00 H new ATOM 143 N PRO A 11 10.837 -0.512 3.510 1.00 0.00 N ATOM 144 CA PRO A 11 9.467 -0.264 3.075 1.00 0.00 C ATOM 145 C PRO A 11 9.193 1.246 3.029 1.00 0.00 C ATOM 146 O PRO A 11 8.971 1.895 4.052 1.00 0.00 O ATOM 147 CB PRO A 11 8.570 -1.018 4.060 1.00 0.00 C ATOM 148 CG PRO A 11 9.405 -1.078 5.338 1.00 0.00 C ATOM 149 CD PRO A 11 10.843 -1.141 4.824 1.00 0.00 C ATOM 0 HA PRO A 11 9.273 -0.620 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.627 -0.497 4.222 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.324 -2.015 3.695 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.241 -0.202 5.965 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.155 -1.952 5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.521 -0.621 5.501 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.188 -2.173 4.759 1.00 0.00 H new ATOM 157 N GLY A 12 9.256 1.785 1.808 1.00 0.00 N ATOM 158 CA GLY A 12 9.224 3.198 1.480 1.00 0.00 C ATOM 159 C GLY A 12 9.676 3.399 0.028 1.00 0.00 C ATOM 160 O GLY A 12 9.306 4.402 -0.580 1.00 0.00 O ATOM 0 H GLY A 12 9.336 1.202 0.975 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.216 3.590 1.615 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.876 3.753 2.155 1.00 0.00 H new ATOM 164 N LYS A 13 10.480 2.452 -0.500 1.00 0.00 N ATOM 165 CA LYS A 13 11.124 2.440 -1.811 1.00 0.00 C ATOM 166 C LYS A 13 12.225 3.504 -1.915 1.00 0.00 C ATOM 167 O LYS A 13 12.781 3.715 -2.994 1.00 0.00 O ATOM 168 CB LYS A 13 10.104 2.562 -2.967 1.00 0.00 C ATOM 169 CG LYS A 13 8.945 1.552 -2.938 1.00 0.00 C ATOM 170 CD LYS A 13 7.858 1.963 -3.943 1.00 0.00 C ATOM 171 CE LYS A 13 6.761 0.904 -4.091 1.00 0.00 C ATOM 172 NZ LYS A 13 6.023 0.682 -2.835 1.00 0.00 N ATOM 0 H LYS A 13 10.708 1.611 0.031 1.00 0.00 H new ATOM 0 HA LYS A 13 11.602 1.466 -1.914 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.686 3.569 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.637 2.450 -3.911 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.315 0.556 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.522 1.501 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.409 2.903 -3.623 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.317 2.144 -4.915 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.064 1.213 -4.869 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.208 -0.035 -4.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.281 -0.030 -2.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.679 0.345 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.587 1.574 -2.526 1.00 0.00 H new ATOM 186 N ASN A 14 12.537 4.158 -0.787 1.00 0.00 N ATOM 187 CA ASN A 14 13.498 5.239 -0.684 1.00 0.00 C ATOM 188 C ASN A 14 14.926 4.780 -1.006 1.00 0.00 C ATOM 189 O ASN A 14 15.717 5.574 -1.514 1.00 0.00 O ATOM 190 CB ASN A 14 13.411 5.903 0.700 1.00 0.00 C ATOM 191 CG ASN A 14 13.639 4.927 1.857 1.00 0.00 C ATOM 192 OD1 ASN A 14 12.717 4.218 2.255 1.00 0.00 O ATOM 193 ND2 ASN A 14 14.857 4.894 2.405 1.00 0.00 N ATOM 0 H ASN A 14 12.103 3.931 0.108 1.00 0.00 H new ATOM 0 HA ASN A 14 13.241 5.984 -1.437 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.149 6.703 0.758 1.00 0.00 H new ATOM 0 HB3 ASN A 14 12.430 6.365 0.812 1.00 0.00 H new ATOM 0 HD21 ASN A 14 15.049 4.264 3.184 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.595 5.499 2.045 1.00 0.00 H new ATOM 200 N GLU A 15 15.248 3.513 -0.699 1.00 0.00 N ATOM 201 CA GLU A 15 16.571 2.938 -0.897 1.00 0.00 C ATOM 202 C GLU A 15 16.901 2.728 -2.377 1.00 0.00 C ATOM 203 O GLU A 15 17.941 3.214 -2.812 1.00 0.00 O ATOM 204 CB GLU A 15 16.704 1.608 -0.143 1.00 0.00 C ATOM 205 CG GLU A 15 16.875 1.780 1.371 1.00 0.00 C ATOM 206 CD GLU A 15 18.157 2.529 1.742 1.00 0.00 C ATOM 207 OE1 GLU A 15 19.245 1.965 1.494 1.00 0.00 O ATOM 208 OE2 GLU A 15 18.025 3.655 2.270 1.00 0.00 O ATOM 0 H GLU A 15 14.578 2.855 -0.300 1.00 0.00 H new ATOM 0 HA GLU A 15 17.286 3.656 -0.497 1.00 0.00 H new ATOM 0 HB2 GLU A 15 15.819 1.000 -0.334 1.00 0.00 H new ATOM 0 HB3 GLU A 15 17.559 1.059 -0.538 1.00 0.00 H new ATOM 0 HG2 GLU A 15 16.016 2.320 1.770 1.00 0.00 H new ATOM 0 HG3 GLU A 15 16.883 0.798 1.845 1.00 0.00 H new ATOM 215 N CYS A 16 16.067 1.972 -3.113 1.00 0.00 N ATOM 216 CA CYS A 16 16.430 1.325 -4.373 1.00 0.00 C ATOM 217 C CYS A 16 17.044 2.284 -5.404 1.00 0.00 C ATOM 218 O CYS A 16 16.569 3.409 -5.571 1.00 0.00 O ATOM 219 CB CYS A 16 15.210 0.604 -4.958 1.00 0.00 C ATOM 220 SG CYS A 16 14.494 -0.706 -3.929 1.00 0.00 S ATOM 0 H CYS A 16 15.102 1.794 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 16 17.212 0.601 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.436 1.345 -5.159 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.494 0.171 -5.917 1.00 0.00 H new ATOM 225 N CYS A 17 18.112 1.818 -6.075 1.00 0.00 N ATOM 226 CA CYS A 17 18.917 2.568 -7.043 1.00 0.00 C ATOM 227 C CYS A 17 18.123 2.977 -8.299 1.00 0.00 C ATOM 228 O CYS A 17 16.935 2.684 -8.435 1.00 0.00 O ATOM 229 CB CYS A 17 20.149 1.736 -7.451 1.00 0.00 C ATOM 230 SG CYS A 17 21.278 1.187 -6.142 1.00 0.00 S ATOM 0 H CYS A 17 18.449 0.864 -5.948 1.00 0.00 H new ATOM 0 HA CYS A 17 19.228 3.490 -6.552 1.00 0.00 H new ATOM 0 HB2 CYS A 17 19.794 0.851 -7.979 1.00 0.00 H new ATOM 0 HB3 CYS A 17 20.726 2.323 -8.165 1.00 0.00 H new ATOM 235 N SER A 18 18.810 3.670 -9.218 1.00 0.00 N ATOM 236 CA SER A 18 18.275 4.166 -10.479 1.00 0.00 C ATOM 237 C SER A 18 17.761 3.022 -11.363 1.00 0.00 C ATOM 238 O SER A 18 18.522 2.140 -11.762 1.00 0.00 O ATOM 239 CB SER A 18 19.366 4.969 -11.193 1.00 0.00 C ATOM 240 OG SER A 18 18.867 5.543 -12.383 1.00 0.00 O ATOM 0 H SER A 18 19.794 3.906 -9.091 1.00 0.00 H new ATOM 0 HA SER A 18 17.420 4.811 -10.276 1.00 0.00 H new ATOM 0 HB2 SER A 18 19.738 5.753 -10.533 1.00 0.00 H new ATOM 0 HB3 SER A 18 20.210 4.319 -11.423 1.00 0.00 H new ATOM 0 HG SER A 18 19.578 6.053 -12.823 1.00 0.00 H new ATOM 246 N GLY A 19 16.456 3.070 -11.660 1.00 0.00 N ATOM 247 CA GLY A 19 15.750 2.138 -12.530 1.00 0.00 C ATOM 248 C GLY A 19 15.153 0.957 -11.762 1.00 0.00 C ATOM 249 O GLY A 19 14.931 -0.094 -12.360 1.00 0.00 O ATOM 0 H GLY A 19 15.843 3.792 -11.281 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.953 2.667 -13.053 1.00 0.00 H new ATOM 0 HA3 GLY A 19 16.437 1.764 -13.289 1.00 0.00 H new ATOM 253 N LEU A 20 14.891 1.143 -10.457 1.00 0.00 N ATOM 254 CA LEU A 20 14.367 0.133 -9.544 1.00 0.00 C ATOM 255 C LEU A 20 13.229 0.714 -8.695 1.00 0.00 C ATOM 256 O LEU A 20 13.061 1.929 -8.583 1.00 0.00 O ATOM 257 CB LEU A 20 15.479 -0.392 -8.618 1.00 0.00 C ATOM 258 CG LEU A 20 16.719 -0.990 -9.306 1.00 0.00 C ATOM 259 CD1 LEU A 20 17.803 -1.262 -8.258 1.00 0.00 C ATOM 260 CD2 LEU A 20 16.406 -2.294 -10.049 1.00 0.00 C ATOM 0 H LEU A 20 15.048 2.041 -9.998 1.00 0.00 H new ATOM 0 HA LEU A 20 13.983 -0.693 -10.143 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.806 0.428 -7.978 1.00 0.00 H new ATOM 0 HB3 LEU A 20 15.050 -1.153 -7.967 1.00 0.00 H new ATOM 0 HG LEU A 20 17.063 -0.263 -10.041 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.682 -1.686 -8.745 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.076 -0.328 -7.766 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.424 -1.966 -7.517 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.315 -2.674 -10.516 1.00 0.00 H new ATOM 0 HD22 LEU A 20 16.025 -3.032 -9.343 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.655 -2.104 -10.816 1.00 0.00 H new ATOM 272 N THR A 21 12.457 -0.197 -8.091 1.00 0.00 N ATOM 273 CA THR A 21 11.325 0.076 -7.213 1.00 0.00 C ATOM 274 C THR A 21 11.079 -1.171 -6.359 1.00 0.00 C ATOM 275 O THR A 21 11.052 -2.283 -6.889 1.00 0.00 O ATOM 276 CB THR A 21 10.083 0.475 -8.041 1.00 0.00 C ATOM 277 OG1 THR A 21 9.032 0.823 -7.166 1.00 0.00 O ATOM 278 CG2 THR A 21 9.570 -0.598 -9.015 1.00 0.00 C ATOM 0 H THR A 21 12.618 -1.197 -8.212 1.00 0.00 H new ATOM 0 HA THR A 21 11.538 0.919 -6.555 1.00 0.00 H new ATOM 0 HB THR A 21 10.407 1.313 -8.658 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.243 1.078 -7.688 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.697 -0.219 -9.547 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.354 -0.843 -9.732 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.295 -1.494 -8.458 1.00 0.00 H new ATOM 286 N CYS A 22 10.922 -0.999 -5.038 1.00 0.00 N ATOM 287 CA CYS A 22 10.752 -2.134 -4.142 1.00 0.00 C ATOM 288 C CYS A 22 9.362 -2.758 -4.277 1.00 0.00 C ATOM 289 O CYS A 22 8.347 -2.072 -4.157 1.00 0.00 O ATOM 290 CB CYS A 22 11.049 -1.770 -2.689 1.00 0.00 C ATOM 291 SG CYS A 22 11.304 -3.265 -1.708 1.00 0.00 S ATOM 0 H CYS A 22 10.910 -0.089 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 22 11.485 -2.882 -4.446 1.00 0.00 H new ATOM 0 HB2 CYS A 22 11.936 -1.138 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 22 10.223 -1.192 -2.275 1.00 0.00 H new ATOM 296 N SER A 23 9.347 -4.078 -4.502 1.00 0.00 N ATOM 297 CA SER A 23 8.164 -4.923 -4.518 1.00 0.00 C ATOM 298 C SER A 23 7.449 -4.869 -3.164 1.00 0.00 C ATOM 299 O SER A 23 8.085 -4.995 -2.120 1.00 0.00 O ATOM 300 CB SER A 23 8.606 -6.356 -4.832 1.00 0.00 C ATOM 301 OG SER A 23 7.490 -7.204 -4.994 1.00 0.00 O ATOM 0 H SER A 23 10.203 -4.602 -4.685 1.00 0.00 H new ATOM 0 HA SER A 23 7.465 -4.572 -5.277 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.209 -6.364 -5.740 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.238 -6.730 -4.027 1.00 0.00 H new ATOM 0 HG SER A 23 7.796 -8.113 -5.195 1.00 0.00 H new ATOM 307 N ASN A 24 6.121 -4.701 -3.191 1.00 0.00 N ATOM 308 CA ASN A 24 5.269 -4.832 -2.012 1.00 0.00 C ATOM 309 C ASN A 24 5.256 -6.282 -1.498 1.00 0.00 C ATOM 310 O ASN A 24 5.307 -6.501 -0.288 1.00 0.00 O ATOM 311 CB ASN A 24 3.852 -4.313 -2.316 1.00 0.00 C ATOM 312 CG ASN A 24 3.121 -5.098 -3.412 1.00 0.00 C ATOM 313 OD1 ASN A 24 3.395 -4.921 -4.598 1.00 0.00 O ATOM 314 ND2 ASN A 24 2.180 -5.961 -3.019 1.00 0.00 N ATOM 0 H ASN A 24 5.607 -4.468 -4.041 1.00 0.00 H new ATOM 0 HA ASN A 24 5.681 -4.217 -1.212 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.260 -4.348 -1.402 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.916 -3.267 -2.614 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.661 -6.500 -3.712 1.00 0.00 H new ATOM 0 HD22 ASN A 24 1.981 -6.081 -2.026 1.00 0.00 H new ATOM 321 N LYS A 25 5.178 -7.253 -2.422 1.00 0.00 N ATOM 322 CA LYS A 25 5.088 -8.682 -2.157 1.00 0.00 C ATOM 323 C LYS A 25 6.406 -9.209 -1.575 1.00 0.00 C ATOM 324 O LYS A 25 6.434 -9.619 -0.415 1.00 0.00 O ATOM 325 CB LYS A 25 4.658 -9.379 -3.464 1.00 0.00 C ATOM 326 CG LYS A 25 4.367 -10.887 -3.356 1.00 0.00 C ATOM 327 CD LYS A 25 5.610 -11.777 -3.508 1.00 0.00 C ATOM 328 CE LYS A 25 5.196 -13.242 -3.644 1.00 0.00 C ATOM 329 NZ LYS A 25 6.362 -14.109 -3.879 1.00 0.00 N ATOM 0 H LYS A 25 5.177 -7.043 -3.420 1.00 0.00 H new ATOM 0 HA LYS A 25 4.337 -8.899 -1.397 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.764 -8.882 -3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 25 5.442 -9.232 -4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.905 -11.089 -2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.641 -11.162 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.181 -11.470 -4.384 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.262 -11.654 -2.643 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.680 -13.561 -2.739 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.490 -13.347 -4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.048 -15.097 -3.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.840 -13.818 -4.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.023 -14.026 -3.081 1.00 0.00 H new ATOM 343 N HIS A 26 7.477 -9.217 -2.384 1.00 0.00 N ATOM 344 CA HIS A 26 8.768 -9.807 -2.042 1.00 0.00 C ATOM 345 C HIS A 26 9.521 -8.986 -0.983 1.00 0.00 C ATOM 346 O HIS A 26 10.208 -9.566 -0.143 1.00 0.00 O ATOM 347 CB HIS A 26 9.598 -9.967 -3.327 1.00 0.00 C ATOM 348 CG HIS A 26 10.812 -10.853 -3.172 1.00 0.00 C ATOM 349 ND1 HIS A 26 11.915 -10.614 -2.382 1.00 0.00 N ATOM 350 CD2 HIS A 26 11.028 -12.050 -3.801 1.00 0.00 C ATOM 351 CE1 HIS A 26 12.758 -11.650 -2.527 1.00 0.00 C ATOM 352 NE2 HIS A 26 12.266 -12.553 -3.390 1.00 0.00 N ATOM 0 H HIS A 26 7.462 -8.802 -3.315 1.00 0.00 H new ATOM 0 HA HIS A 26 8.597 -10.786 -1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 26 8.960 -10.377 -4.110 1.00 0.00 H new ATOM 0 HB3 HIS A 26 9.921 -8.982 -3.663 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.354 -12.526 -4.498 1.00 0.00 H new ATOM 0 HE1 HIS A 26 13.705 -11.744 -2.017 1.00 0.00 H new ATOM 0 HE2 HIS A 26 12.705 -13.425 -3.685 1.00 0.00 H new ATOM 360 N LYS A 27 9.399 -7.650 -1.040 1.00 0.00 N ATOM 361 CA LYS A 27 10.224 -6.678 -0.325 1.00 0.00 C ATOM 362 C LYS A 27 11.706 -6.827 -0.692 1.00 0.00 C ATOM 363 O LYS A 27 12.562 -7.036 0.169 1.00 0.00 O ATOM 364 CB LYS A 27 9.934 -6.652 1.187 1.00 0.00 C ATOM 365 CG LYS A 27 8.474 -6.269 1.487 1.00 0.00 C ATOM 366 CD LYS A 27 8.194 -6.130 2.990 1.00 0.00 C ATOM 367 CE LYS A 27 8.980 -4.972 3.613 1.00 0.00 C ATOM 368 NZ LYS A 27 8.644 -4.793 5.035 1.00 0.00 N ATOM 0 H LYS A 27 8.686 -7.202 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 27 9.939 -5.682 -0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.147 -7.632 1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 27 10.603 -5.941 1.672 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.240 -5.328 0.990 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.811 -7.025 1.067 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.127 -5.971 3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.455 -7.060 3.495 1.00 0.00 H new ATOM 0 HE2 LYS A 27 10.049 -5.161 3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.766 -4.052 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.254 -4.058 5.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.648 -4.506 5.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.792 -5.689 5.542 1.00 0.00 H new ATOM 382 N TRP A 28 11.982 -6.658 -1.992 1.00 0.00 N ATOM 383 CA TRP A 28 13.302 -6.361 -2.532 1.00 0.00 C ATOM 384 C TRP A 28 13.171 -5.445 -3.756 1.00 0.00 C ATOM 385 O TRP A 28 12.093 -5.315 -4.336 1.00 0.00 O ATOM 386 CB TRP A 28 14.095 -7.648 -2.821 1.00 0.00 C ATOM 387 CG TRP A 28 13.770 -8.505 -4.017 1.00 0.00 C ATOM 388 CD1 TRP A 28 12.736 -8.386 -4.883 1.00 0.00 C ATOM 389 CD2 TRP A 28 14.517 -9.671 -4.483 1.00 0.00 C ATOM 390 NE1 TRP A 28 12.809 -9.360 -5.853 1.00 0.00 N ATOM 391 CE2 TRP A 28 13.889 -10.190 -5.654 1.00 0.00 C ATOM 392 CE3 TRP A 28 15.668 -10.345 -4.021 1.00 0.00 C ATOM 393 CZ2 TRP A 28 14.383 -11.312 -6.337 1.00 0.00 C ATOM 394 CZ3 TRP A 28 16.174 -11.470 -4.698 1.00 0.00 C ATOM 395 CH2 TRP A 28 15.535 -11.954 -5.854 1.00 0.00 C ATOM 0 H TRP A 28 11.265 -6.728 -2.714 1.00 0.00 H new ATOM 0 HA TRP A 28 13.882 -5.821 -1.783 1.00 0.00 H new ATOM 0 HB2 TRP A 28 15.144 -7.365 -2.906 1.00 0.00 H new ATOM 0 HB3 TRP A 28 14.007 -8.283 -1.939 1.00 0.00 H new ATOM 0 HD1 TRP A 28 11.964 -7.634 -4.821 1.00 0.00 H new ATOM 0 HE1 TRP A 28 12.146 -9.455 -6.622 1.00 0.00 H new ATOM 0 HE3 TRP A 28 16.169 -9.991 -3.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 13.884 -11.677 -7.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 17.059 -11.965 -4.327 1.00 0.00 H new ATOM 0 HH2 TRP A 28 15.929 -12.817 -6.369 1.00 0.00 H new ATOM 406 N CYS A 29 14.276 -4.803 -4.146 1.00 0.00 N ATOM 407 CA CYS A 29 14.328 -3.955 -5.329 1.00 0.00 C ATOM 408 C CYS A 29 14.163 -4.805 -6.593 1.00 0.00 C ATOM 409 O CYS A 29 14.823 -5.831 -6.748 1.00 0.00 O ATOM 410 CB CYS A 29 15.644 -3.182 -5.343 1.00 0.00 C ATOM 411 SG CYS A 29 15.931 -2.153 -3.877 1.00 0.00 S ATOM 0 H CYS A 29 15.162 -4.861 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 29 13.509 -3.236 -5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 29 16.466 -3.891 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 29 15.667 -2.546 -6.228 1.00 0.00 H new ATOM 416 N LYS A 30 13.260 -4.371 -7.480 1.00 0.00 N ATOM 417 CA LYS A 30 13.008 -4.981 -8.782 1.00 0.00 C ATOM 418 C LYS A 30 12.849 -3.900 -9.853 1.00 0.00 C ATOM 419 O LYS A 30 12.515 -2.758 -9.545 1.00 0.00 O ATOM 420 CB LYS A 30 11.805 -5.938 -8.734 1.00 0.00 C ATOM 421 CG LYS A 30 10.475 -5.267 -8.350 1.00 0.00 C ATOM 422 CD LYS A 30 9.270 -6.209 -8.483 1.00 0.00 C ATOM 423 CE LYS A 30 8.974 -6.561 -9.944 1.00 0.00 C ATOM 424 NZ LYS A 30 7.794 -7.434 -10.056 1.00 0.00 N ATOM 0 H LYS A 30 12.668 -3.560 -7.302 1.00 0.00 H new ATOM 0 HA LYS A 30 13.872 -5.589 -9.052 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.692 -6.409 -9.710 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.017 -6.733 -8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.538 -4.909 -7.322 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.319 -4.394 -8.983 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.461 -7.123 -7.922 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.392 -5.740 -8.038 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.808 -5.647 -10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.839 -7.058 -10.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.619 -7.655 -11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.964 -8.316 -9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.964 -6.949 -9.659 1.00 0.00 H new ATOM 438 N VAL A 31 13.116 -4.271 -11.112 1.00 0.00 N ATOM 439 CA VAL A 31 13.238 -3.342 -12.232 1.00 0.00 C ATOM 440 C VAL A 31 11.917 -2.601 -12.481 1.00 0.00 C ATOM 441 O VAL A 31 10.905 -3.212 -12.826 1.00 0.00 O ATOM 442 CB VAL A 31 13.756 -4.059 -13.499 1.00 0.00 C ATOM 443 CG1 VAL A 31 14.129 -3.022 -14.569 1.00 0.00 C ATOM 444 CG2 VAL A 31 14.998 -4.927 -13.226 1.00 0.00 C ATOM 0 H VAL A 31 13.255 -5.245 -11.381 1.00 0.00 H new ATOM 0 HA VAL A 31 13.981 -2.589 -11.970 1.00 0.00 H new ATOM 0 HB VAL A 31 12.949 -4.709 -13.839 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.494 -3.533 -15.460 1.00 0.00 H new ATOM 0 HG12 VAL A 31 13.250 -2.430 -14.824 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.909 -2.365 -14.183 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.317 -5.406 -14.151 1.00 0.00 H new ATOM 0 HG22 VAL A 31 15.804 -4.300 -12.845 1.00 0.00 H new ATOM 0 HG23 VAL A 31 14.753 -5.691 -12.488 1.00 0.00 H new ATOM 454 N LEU A 32 11.964 -1.272 -12.305 1.00 0.00 N ATOM 455 CA LEU A 32 10.887 -0.334 -12.602 1.00 0.00 C ATOM 456 C LEU A 32 10.540 -0.357 -14.091 1.00 0.00 C ATOM 457 O LEU A 32 9.384 -0.559 -14.461 1.00 0.00 O ATOM 458 CB LEU A 32 11.310 1.070 -12.123 1.00 0.00 C ATOM 459 CG LEU A 32 10.358 2.224 -12.505 1.00 0.00 C ATOM 460 CD1 LEU A 32 8.962 2.055 -11.885 1.00 0.00 C ATOM 461 CD2 LEU A 32 10.969 3.555 -12.044 1.00 0.00 C ATOM 0 H LEU A 32 12.793 -0.808 -11.935 1.00 0.00 H new ATOM 0 HA LEU A 32 9.980 -0.625 -12.071 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.408 1.049 -11.038 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.298 1.289 -12.528 1.00 0.00 H new ATOM 0 HG LEU A 32 10.237 2.213 -13.588 1.00 0.00 H new ATOM 0 HD11 LEU A 32 8.328 2.891 -12.182 1.00 0.00 H new ATOM 0 HD12 LEU A 32 8.519 1.122 -12.234 1.00 0.00 H new ATOM 0 HD13 LEU A 32 9.047 2.032 -10.799 1.00 0.00 H new ATOM 0 HD21 LEU A 32 10.301 4.374 -12.311 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.107 3.537 -10.963 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.934 3.700 -12.530 1.00 0.00 H new