USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 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 6 SER OG : rot -72:sc= 0.531 USER MOD Set 1.2: A 7 LYS NZ :NH3+ -132:sc= -0.362 (180deg=-1.96!) USER MOD Set 1.3: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 21 ASN : amide:sc= -0.124 K(o=0.045,f=-2.2) USER MOD Single : A 2 SER OG : rot 180:sc= -0.15 USER MOD Single : A 4 THR OG1 : rot 85:sc= 0.189 USER MOD Single : A 15 LYS NZ :NH3+ -140:sc= -2.29 (180deg=-4.73!) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.587 F(o=-2,f=-0.59) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 162:sc= 1.26 (180deg=1.03) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.104 F(o=-2,f=-0.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -7:sc= 0.365 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.392 -1.516 -2.198 1.00 1.00 N ATOM 20 CA SER A 2 4.287 -2.651 -2.598 1.00 1.00 C ATOM 21 C SER A 2 5.768 -2.280 -2.513 1.00 1.00 C ATOM 22 O SER A 2 6.208 -1.333 -3.136 1.00 1.00 O ATOM 23 CB SER A 2 3.922 -3.066 -4.036 1.00 1.00 C ATOM 24 OG SER A 2 4.787 -4.155 -4.329 1.00 1.00 O ATOM 0 HA SER A 2 4.134 -3.479 -1.905 1.00 1.00 H new ATOM 0 HB2 SER A 2 2.875 -3.361 -4.109 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.071 -2.243 -4.735 1.00 1.00 H new ATOM 0 HG SER A 2 4.611 -4.478 -5.237 1.00 1.00 H new ATOM 30 N CYS A 3 6.476 -3.051 -1.727 1.00 1.00 N ATOM 31 CA CYS A 3 7.944 -2.804 -1.542 1.00 1.00 C ATOM 32 C CYS A 3 8.716 -4.042 -2.022 1.00 1.00 C ATOM 33 O CYS A 3 8.136 -4.911 -2.643 1.00 1.00 O ATOM 34 CB CYS A 3 8.168 -2.534 -0.065 1.00 1.00 C ATOM 35 SG CYS A 3 7.594 -3.877 0.981 1.00 1.00 S ATOM 0 H CYS A 3 6.103 -3.843 -1.203 1.00 1.00 H new ATOM 0 HA CYS A 3 8.298 -1.950 -2.120 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.231 -2.369 0.113 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.652 -1.615 0.214 1.00 1.00 H new ATOM 40 N THR A 4 9.993 -4.098 -1.733 1.00 1.00 N ATOM 41 CA THR A 4 10.820 -5.267 -2.163 1.00 1.00 C ATOM 42 C THR A 4 11.441 -5.963 -0.944 1.00 1.00 C ATOM 43 O THR A 4 11.406 -7.172 -0.836 1.00 1.00 O ATOM 44 CB THR A 4 11.927 -4.761 -3.113 1.00 1.00 C ATOM 45 OG1 THR A 4 11.241 -4.105 -4.173 1.00 1.00 O ATOM 46 CG2 THR A 4 12.654 -5.928 -3.809 1.00 1.00 C ATOM 0 H THR A 4 10.500 -3.380 -1.215 1.00 1.00 H new ATOM 0 HA THR A 4 10.191 -5.993 -2.679 1.00 1.00 H new ATOM 0 HB THR A 4 12.634 -4.154 -2.548 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.055 -3.177 -3.918 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.426 -5.534 -4.470 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.113 -6.571 -3.058 1.00 1.00 H new ATOM 0 HG23 THR A 4 11.938 -6.506 -4.393 1.00 1.00 H new ATOM 54 N GLY A 5 11.990 -5.161 -0.068 1.00 1.00 N ATOM 55 CA GLY A 5 12.637 -5.687 1.157 1.00 1.00 C ATOM 56 C GLY A 5 12.638 -4.652 2.291 1.00 1.00 C ATOM 57 O GLY A 5 12.146 -3.548 2.151 1.00 1.00 O ATOM 0 H GLY A 5 12.014 -4.145 -0.158 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.116 -6.586 1.486 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.663 -5.978 0.930 1.00 1.00 H new ATOM 61 N SER A 6 13.201 -5.064 3.401 1.00 1.00 N ATOM 62 CA SER A 6 13.294 -4.178 4.603 1.00 1.00 C ATOM 63 C SER A 6 13.960 -2.855 4.163 1.00 1.00 C ATOM 64 O SER A 6 13.571 -1.785 4.586 1.00 1.00 O ATOM 65 CB SER A 6 14.138 -4.897 5.666 1.00 1.00 C ATOM 66 OG SER A 6 14.156 -4.005 6.772 1.00 1.00 O ATOM 0 H SER A 6 13.606 -5.992 3.526 1.00 1.00 H new ATOM 0 HA SER A 6 12.313 -3.960 5.026 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.699 -5.857 5.938 1.00 1.00 H new ATOM 0 HB3 SER A 6 15.146 -5.099 5.303 1.00 1.00 H new ATOM 0 HG SER A 6 14.727 -3.236 6.563 1.00 1.00 H new ATOM 72 N LYS A 7 14.952 -3.000 3.320 1.00 1.00 N ATOM 73 CA LYS A 7 15.718 -1.838 2.771 1.00 1.00 C ATOM 74 C LYS A 7 14.753 -0.932 1.997 1.00 1.00 C ATOM 75 O LYS A 7 14.813 0.263 2.095 1.00 1.00 O ATOM 76 CB LYS A 7 16.827 -2.373 1.845 1.00 1.00 C ATOM 77 CG LYS A 7 18.083 -2.877 2.617 1.00 1.00 C ATOM 78 CD LYS A 7 17.799 -3.944 3.718 1.00 1.00 C ATOM 79 CE LYS A 7 17.432 -3.268 5.063 1.00 1.00 C ATOM 80 NZ LYS A 7 17.371 -4.280 6.154 1.00 1.00 N ATOM 0 H LYS A 7 15.273 -3.906 2.979 1.00 1.00 H new ATOM 0 HA LYS A 7 16.176 -1.259 3.573 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.427 -3.189 1.244 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.126 -1.585 1.154 1.00 1.00 H new ATOM 0 HG2 LYS A 7 18.787 -3.297 1.899 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.573 -2.021 3.081 1.00 1.00 H new ATOM 0 HD2 LYS A 7 16.984 -4.593 3.399 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.677 -4.576 3.852 1.00 1.00 H new ATOM 0 HE2 LYS A 7 18.171 -2.505 5.307 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.470 -2.763 4.973 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 16.494 -4.152 6.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 17.387 -5.235 5.743 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 18.190 -4.161 6.784 1.00 1.00 H new ATOM 94 N ASP A 8 13.892 -1.563 1.238 1.00 1.00 N ATOM 95 CA ASP A 8 12.880 -0.815 0.429 1.00 1.00 C ATOM 96 C ASP A 8 12.065 0.006 1.433 1.00 1.00 C ATOM 97 O ASP A 8 11.785 1.155 1.206 1.00 1.00 O ATOM 98 CB ASP A 8 11.981 -1.823 -0.278 1.00 1.00 C ATOM 99 CG ASP A 8 11.121 -1.150 -1.368 1.00 1.00 C ATOM 100 OD1 ASP A 8 10.345 -0.279 -1.010 1.00 1.00 O ATOM 101 OD2 ASP A 8 11.288 -1.556 -2.508 1.00 1.00 O ATOM 0 H ASP A 8 13.847 -2.578 1.143 1.00 1.00 H new ATOM 0 HA ASP A 8 13.337 -0.173 -0.323 1.00 1.00 H new ATOM 0 HB2 ASP A 8 12.593 -2.605 -0.728 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.332 -2.307 0.452 1.00 1.00 H new ATOM 106 N CYS A 9 11.724 -0.644 2.515 1.00 1.00 N ATOM 107 CA CYS A 9 10.928 0.010 3.603 1.00 1.00 C ATOM 108 C CYS A 9 11.740 1.063 4.383 1.00 1.00 C ATOM 109 O CYS A 9 11.161 1.962 4.963 1.00 1.00 O ATOM 110 CB CYS A 9 10.438 -1.016 4.620 1.00 1.00 C ATOM 111 SG CYS A 9 9.105 -2.170 4.218 1.00 1.00 S ATOM 0 H CYS A 9 11.967 -1.618 2.696 1.00 1.00 H new ATOM 0 HA CYS A 9 10.092 0.493 3.097 1.00 1.00 H new ATOM 0 HB2 CYS A 9 11.301 -1.615 4.909 1.00 1.00 H new ATOM 0 HB3 CYS A 9 10.124 -0.462 5.505 1.00 1.00 H new ATOM 116 N TYR A 10 13.044 0.940 4.372 1.00 1.00 N ATOM 117 CA TYR A 10 13.929 1.903 5.093 1.00 1.00 C ATOM 118 C TYR A 10 13.954 3.320 4.510 1.00 1.00 C ATOM 119 O TYR A 10 14.066 4.274 5.252 1.00 1.00 O ATOM 120 CB TYR A 10 15.346 1.332 5.109 1.00 1.00 C ATOM 121 CG TYR A 10 15.527 0.223 6.178 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.465 -0.321 6.881 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.802 -0.224 6.452 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.680 -1.301 7.821 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.010 -1.209 7.396 1.00 1.00 C ATOM 126 CZ TYR A 10 15.952 -1.756 8.089 1.00 1.00 C ATOM 127 OH TYR A 10 16.149 -2.742 9.032 1.00 1.00 O ATOM 0 H TYR A 10 13.541 0.196 3.883 1.00 1.00 H new ATOM 0 HA TYR A 10 13.516 2.013 6.096 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.582 0.926 4.125 1.00 1.00 H new ATOM 0 HB3 TYR A 10 16.056 2.136 5.301 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.461 0.027 6.689 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.644 0.200 5.924 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.840 -1.719 8.356 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.014 -1.555 7.594 1.00 1.00 H new ATOM 0 HH TYR A 10 17.105 -2.946 9.097 1.00 1.00 H new ATOM 137 N ALA A 11 13.859 3.435 3.210 1.00 1.00 N ATOM 138 CA ALA A 11 13.874 4.789 2.573 1.00 1.00 C ATOM 139 C ALA A 11 12.631 5.625 2.991 1.00 1.00 C ATOM 140 O ALA A 11 12.798 6.765 3.372 1.00 1.00 O ATOM 141 CB ALA A 11 13.917 4.612 1.041 1.00 1.00 C ATOM 0 H ALA A 11 13.772 2.652 2.562 1.00 1.00 H new ATOM 0 HA ALA A 11 14.756 5.333 2.910 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.928 5.591 0.562 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.816 4.062 0.763 1.00 1.00 H new ATOM 0 HB3 ALA A 11 13.037 4.058 0.714 1.00 1.00 H new ATOM 147 N PRO A 12 11.434 5.067 2.932 1.00 1.00 N ATOM 148 CA PRO A 12 10.188 5.778 3.312 1.00 1.00 C ATOM 149 C PRO A 12 10.233 5.859 4.834 1.00 1.00 C ATOM 150 O PRO A 12 9.980 6.907 5.387 1.00 1.00 O ATOM 151 CB PRO A 12 9.059 4.911 2.757 1.00 1.00 C ATOM 152 CG PRO A 12 9.636 3.504 2.933 1.00 1.00 C ATOM 153 CD PRO A 12 11.118 3.675 2.510 1.00 1.00 C ATOM 0 HA PRO A 12 10.056 6.789 2.926 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.130 5.045 3.311 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.844 5.138 1.713 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.548 3.159 3.963 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.120 2.776 2.307 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.764 2.948 3.003 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.248 3.540 1.436 1.00 1.00 H new ATOM 161 N CYS A 13 10.543 4.744 5.457 1.00 1.00 N ATOM 162 CA CYS A 13 10.639 4.693 6.972 1.00 1.00 C ATOM 163 C CYS A 13 11.355 5.939 7.505 1.00 1.00 C ATOM 164 O CYS A 13 10.864 6.691 8.330 1.00 1.00 O ATOM 165 CB CYS A 13 11.425 3.446 7.347 1.00 1.00 C ATOM 166 SG CYS A 13 12.235 3.240 8.953 1.00 1.00 S ATOM 0 H CYS A 13 10.736 3.859 4.988 1.00 1.00 H new ATOM 0 HA CYS A 13 9.641 4.664 7.409 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.742 2.604 7.234 1.00 1.00 H new ATOM 0 HB3 CYS A 13 12.202 3.330 6.591 1.00 1.00 H new ATOM 171 N ARG A 14 12.533 6.058 6.958 1.00 1.00 N ATOM 172 CA ARG A 14 13.462 7.182 7.273 1.00 1.00 C ATOM 173 C ARG A 14 12.794 8.509 6.912 1.00 1.00 C ATOM 174 O ARG A 14 12.594 9.348 7.770 1.00 1.00 O ATOM 175 CB ARG A 14 14.740 6.975 6.481 1.00 1.00 C ATOM 176 CG ARG A 14 15.748 8.034 6.731 1.00 1.00 C ATOM 177 CD ARG A 14 17.040 7.742 5.953 1.00 1.00 C ATOM 178 NE ARG A 14 18.009 8.840 6.242 1.00 1.00 N ATOM 179 CZ ARG A 14 19.153 8.570 6.810 1.00 1.00 C ATOM 180 NH1 ARG A 14 19.199 8.446 8.109 1.00 1.00 N ATOM 181 NH2 ARG A 14 20.212 8.431 6.062 1.00 1.00 N ATOM 0 H ARG A 14 12.904 5.395 6.278 1.00 1.00 H new ATOM 0 HA ARG A 14 13.701 7.206 8.336 1.00 1.00 H new ATOM 0 HB2 ARG A 14 15.167 6.005 6.736 1.00 1.00 H new ATOM 0 HB3 ARG A 14 14.503 6.949 5.417 1.00 1.00 H new ATOM 0 HG2 ARG A 14 15.348 9.003 6.432 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.964 8.094 7.798 1.00 1.00 H new ATOM 0 HD2 ARG A 14 17.455 6.779 6.251 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.837 7.685 4.884 1.00 1.00 H new ATOM 0 HE ARG A 14 17.777 9.802 5.995 1.00 1.00 H new ATOM 0 HH11 ARG A 14 18.350 8.560 8.663 1.00 1.00 H new ATOM 0 HH12 ARG A 14 20.084 8.235 8.570 1.00 1.00 H new ATOM 0 HH21 ARG A 14 20.138 8.533 5.050 1.00 1.00 H new ATOM 0 HH22 ARG A 14 21.114 8.220 6.489 1.00 1.00 H new ATOM 195 N LYS A 15 12.479 8.639 5.646 1.00 1.00 N ATOM 196 CA LYS A 15 11.815 9.872 5.111 1.00 1.00 C ATOM 197 C LYS A 15 10.712 10.391 6.052 1.00 1.00 C ATOM 198 O LYS A 15 10.617 11.575 6.317 1.00 1.00 O ATOM 199 CB LYS A 15 11.222 9.538 3.720 1.00 1.00 C ATOM 200 CG LYS A 15 10.596 10.788 3.040 1.00 1.00 C ATOM 201 CD LYS A 15 11.619 11.940 2.786 1.00 1.00 C ATOM 202 CE LYS A 15 12.727 11.535 1.780 1.00 1.00 C ATOM 203 NZ LYS A 15 13.694 10.575 2.385 1.00 1.00 N ATOM 0 H LYS A 15 12.659 7.923 4.942 1.00 1.00 H new ATOM 0 HA LYS A 15 12.558 10.666 5.032 1.00 1.00 H new ATOM 0 HB2 LYS A 15 12.005 9.131 3.080 1.00 1.00 H new ATOM 0 HB3 LYS A 15 10.462 8.764 3.826 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.153 10.491 2.089 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.786 11.164 3.665 1.00 1.00 H new ATOM 0 HD2 LYS A 15 11.090 12.815 2.407 1.00 1.00 H new ATOM 0 HD3 LYS A 15 12.078 12.229 3.731 1.00 1.00 H new ATOM 0 HE2 LYS A 15 12.271 11.086 0.898 1.00 1.00 H new ATOM 0 HE3 LYS A 15 13.259 12.426 1.446 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 14.659 10.814 2.078 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 13.637 10.632 3.422 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 13.462 9.609 2.078 1.00 1.00 H new ATOM 217 N GLN A 16 9.916 9.464 6.516 1.00 1.00 N ATOM 218 CA GLN A 16 8.787 9.774 7.431 1.00 1.00 C ATOM 219 C GLN A 16 9.277 10.180 8.820 1.00 1.00 C ATOM 220 O GLN A 16 9.122 11.307 9.244 1.00 1.00 O ATOM 221 CB GLN A 16 7.880 8.526 7.559 1.00 1.00 C ATOM 222 CG GLN A 16 6.596 8.869 8.355 1.00 1.00 C ATOM 223 CD GLN A 16 5.671 7.643 8.469 1.00 1.00 C ATOM 224 OE1 GLN A 16 5.968 6.527 7.859 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.648 7.694 9.124 1.00 1.00 N flip ATOM 0 H GLN A 16 10.009 8.474 6.289 1.00 1.00 H new ATOM 0 HA GLN A 16 8.233 10.613 7.010 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.614 8.159 6.568 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.423 7.724 8.060 1.00 1.00 H new ATOM 0 HG2 GLN A 16 6.865 9.220 9.351 1.00 1.00 H new ATOM 0 HG3 GLN A 16 6.066 9.684 7.862 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.395 8.555 9.609 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.042 6.876 9.188 1.00 1.00 H new ATOM 234 N THR A 17 9.855 9.202 9.468 1.00 1.00 N ATOM 235 CA THR A 17 10.391 9.366 10.834 1.00 1.00 C ATOM 236 C THR A 17 11.762 8.721 11.081 1.00 1.00 C ATOM 237 O THR A 17 12.659 9.375 11.584 1.00 1.00 O ATOM 238 CB THR A 17 9.292 8.797 11.778 1.00 1.00 C ATOM 239 OG1 THR A 17 9.898 8.599 13.047 1.00 1.00 O ATOM 240 CG2 THR A 17 8.768 7.412 11.306 1.00 1.00 C ATOM 0 H THR A 17 9.977 8.265 9.083 1.00 1.00 H new ATOM 0 HA THR A 17 10.598 10.420 11.019 1.00 1.00 H new ATOM 0 HB THR A 17 8.456 9.496 11.795 1.00 1.00 H new ATOM 0 HG1 THR A 17 9.235 8.241 13.674 1.00 1.00 H new ATOM 0 HG21 THR A 17 8.003 7.057 11.997 1.00 1.00 H new ATOM 0 HG22 THR A 17 8.340 7.506 10.308 1.00 1.00 H new ATOM 0 HG23 THR A 17 9.593 6.700 11.281 1.00 1.00 H new ATOM 248 N GLY A 18 11.881 7.469 10.720 1.00 1.00 N ATOM 249 CA GLY A 18 13.163 6.730 10.921 1.00 1.00 C ATOM 250 C GLY A 18 12.892 5.603 11.914 1.00 1.00 C ATOM 251 O GLY A 18 13.363 5.619 13.034 1.00 1.00 O ATOM 0 H GLY A 18 11.136 6.922 10.290 1.00 1.00 H new ATOM 0 HA2 GLY A 18 13.526 6.328 9.975 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.935 7.399 11.301 1.00 1.00 H new ATOM 255 N CYS A 19 12.125 4.652 11.442 1.00 1.00 N ATOM 256 CA CYS A 19 11.746 3.461 12.267 1.00 1.00 C ATOM 257 C CYS A 19 13.013 2.592 12.458 1.00 1.00 C ATOM 258 O CYS A 19 13.903 2.653 11.632 1.00 1.00 O ATOM 259 CB CYS A 19 10.661 2.694 11.496 1.00 1.00 C ATOM 260 SG CYS A 19 11.216 1.843 9.996 1.00 1.00 S ATOM 0 H CYS A 19 11.737 4.651 10.499 1.00 1.00 H new ATOM 0 HA CYS A 19 11.361 3.741 13.247 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.217 1.958 12.166 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.871 3.394 11.223 1.00 1.00 H new ATOM 265 N PRO A 20 13.082 1.806 13.518 1.00 1.00 N ATOM 266 CA PRO A 20 14.228 0.876 13.753 1.00 1.00 C ATOM 267 C PRO A 20 14.404 -0.058 12.555 1.00 1.00 C ATOM 268 O PRO A 20 15.344 0.057 11.792 1.00 1.00 O ATOM 269 CB PRO A 20 13.859 0.172 15.078 1.00 1.00 C ATOM 270 CG PRO A 20 12.310 0.288 15.126 1.00 1.00 C ATOM 271 CD PRO A 20 12.065 1.711 14.601 1.00 1.00 C ATOM 0 HA PRO A 20 15.200 1.361 13.844 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.185 -0.868 15.085 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.325 0.658 15.935 1.00 1.00 H new ATOM 0 HG2 PRO A 20 11.828 -0.463 14.501 1.00 1.00 H new ATOM 0 HG3 PRO A 20 11.925 0.157 16.137 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.051 1.840 14.224 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.216 2.465 15.373 1.00 1.00 H new ATOM 279 N ASN A 21 13.484 -0.979 12.441 1.00 1.00 N ATOM 280 CA ASN A 21 13.480 -1.977 11.346 1.00 1.00 C ATOM 281 C ASN A 21 12.075 -2.005 10.744 1.00 1.00 C ATOM 282 O ASN A 21 11.153 -1.456 11.317 1.00 1.00 O ATOM 283 CB ASN A 21 13.847 -3.364 11.908 1.00 1.00 C ATOM 284 CG ASN A 21 15.285 -3.338 12.443 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.591 -2.678 13.420 1.00 1.00 O ATOM 286 ND2 ASN A 21 16.198 -4.040 11.832 1.00 1.00 N ATOM 0 H ASN A 21 12.706 -1.078 13.093 1.00 1.00 H new ATOM 0 HA ASN A 21 14.210 -1.713 10.581 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.156 -3.639 12.705 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.752 -4.120 11.129 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.159 -4.034 12.173 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.951 -4.596 11.013 1.00 1.00 H new ATOM 293 N ALA A 22 11.947 -2.636 9.607 1.00 1.00 N ATOM 294 CA ALA A 22 10.615 -2.724 8.931 1.00 1.00 C ATOM 295 C ALA A 22 10.383 -4.112 8.330 1.00 1.00 C ATOM 296 O ALA A 22 11.306 -4.892 8.185 1.00 1.00 O ATOM 297 CB ALA A 22 10.569 -1.656 7.840 1.00 1.00 C ATOM 0 H ALA A 22 12.711 -3.097 9.113 1.00 1.00 H new ATOM 0 HA ALA A 22 9.824 -2.558 9.662 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.607 -1.698 7.330 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.699 -0.671 8.289 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.369 -1.835 7.121 1.00 1.00 H new ATOM 303 N LYS A 23 9.140 -4.363 7.996 1.00 1.00 N ATOM 304 CA LYS A 23 8.751 -5.676 7.388 1.00 1.00 C ATOM 305 C LYS A 23 8.288 -5.280 5.981 1.00 1.00 C ATOM 306 O LYS A 23 7.520 -4.349 5.859 1.00 1.00 O ATOM 307 CB LYS A 23 7.574 -6.295 8.164 1.00 1.00 C ATOM 308 CG LYS A 23 7.389 -7.826 8.001 1.00 1.00 C ATOM 309 CD LYS A 23 7.403 -8.358 6.545 1.00 1.00 C ATOM 310 CE LYS A 23 8.816 -8.865 6.187 1.00 1.00 C ATOM 311 NZ LYS A 23 8.831 -9.400 4.797 1.00 1.00 N ATOM 0 H LYS A 23 8.369 -3.707 8.120 1.00 1.00 H new ATOM 0 HA LYS A 23 9.558 -6.409 7.396 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.706 -6.075 9.223 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.655 -5.801 7.848 1.00 1.00 H new ATOM 0 HG2 LYS A 23 8.179 -8.329 8.559 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.443 -8.109 8.462 1.00 1.00 H new ATOM 0 HD2 LYS A 23 6.679 -9.165 6.436 1.00 1.00 H new ATOM 0 HD3 LYS A 23 7.105 -7.567 5.856 1.00 1.00 H new ATOM 0 HE2 LYS A 23 9.537 -8.053 6.280 1.00 1.00 H new ATOM 0 HE3 LYS A 23 9.120 -9.643 6.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 9.812 -9.453 4.456 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 8.408 -10.350 4.786 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 8.283 -8.770 4.177 1.00 1.00 H new ATOM 325 N CYS A 24 8.746 -5.968 4.968 1.00 1.00 N ATOM 326 CA CYS A 24 8.318 -5.612 3.582 1.00 1.00 C ATOM 327 C CYS A 24 7.598 -6.713 2.798 1.00 1.00 C ATOM 328 O CYS A 24 8.040 -7.844 2.775 1.00 1.00 O ATOM 329 CB CYS A 24 9.530 -5.203 2.768 1.00 1.00 C ATOM 330 SG CYS A 24 9.178 -5.129 1.000 1.00 1.00 S ATOM 0 H CYS A 24 9.392 -6.754 5.038 1.00 1.00 H new ATOM 0 HA CYS A 24 7.597 -4.807 3.724 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.880 -4.228 3.107 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.339 -5.911 2.945 1.00 1.00 H new ATOM 335 N ILE A 25 6.504 -6.331 2.176 1.00 1.00 N ATOM 336 CA ILE A 25 5.708 -7.279 1.364 1.00 1.00 C ATOM 337 C ILE A 25 5.618 -6.640 -0.033 1.00 1.00 C ATOM 338 O ILE A 25 5.550 -5.425 -0.150 1.00 1.00 O ATOM 339 CB ILE A 25 4.302 -7.439 2.019 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.455 -7.566 3.574 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.688 -8.747 1.476 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.095 -7.416 4.262 1.00 1.00 C ATOM 0 H ILE A 25 6.132 -5.382 2.205 1.00 1.00 H new ATOM 0 HA ILE A 25 6.149 -8.274 1.301 1.00 1.00 H new ATOM 0 HB ILE A 25 3.675 -6.578 1.789 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.891 -8.533 3.824 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.141 -6.803 3.941 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.700 -8.894 1.913 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.599 -8.685 0.391 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.330 -9.587 1.740 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.221 -7.507 5.341 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.674 -6.438 4.027 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.420 -8.196 3.908 1.00 1.00 H new ATOM 354 N ASN A 26 5.593 -7.468 -1.044 1.00 1.00 N ATOM 355 CA ASN A 26 5.515 -6.949 -2.447 1.00 1.00 C ATOM 356 C ASN A 26 4.060 -6.638 -2.842 1.00 1.00 C ATOM 357 O ASN A 26 3.589 -6.887 -3.934 1.00 1.00 O ATOM 358 CB ASN A 26 6.132 -8.016 -3.384 1.00 1.00 C ATOM 359 CG ASN A 26 7.616 -8.275 -3.044 1.00 1.00 C ATOM 360 OD1 ASN A 26 8.207 -7.628 -2.072 1.00 1.00 O flip ATOM 361 ND2 ASN A 26 8.265 -9.086 -3.677 1.00 1.00 N flip ATOM 0 H ASN A 26 5.623 -8.484 -0.961 1.00 1.00 H new ATOM 0 HA ASN A 26 6.070 -6.014 -2.531 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.570 -8.946 -3.298 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.047 -7.686 -4.419 1.00 1.00 H new ATOM 0 HD21 ASN A 26 7.829 -9.604 -4.440 1.00 1.00 H new ATOM 0 HD22 ASN A 26 9.245 -9.248 -3.445 1.00 1.00 H new ATOM 368 N LYS A 27 3.432 -6.075 -1.853 1.00 1.00 N ATOM 369 CA LYS A 27 2.026 -5.624 -1.852 1.00 1.00 C ATOM 370 C LYS A 27 1.989 -4.313 -1.057 1.00 1.00 C ATOM 371 O LYS A 27 1.411 -3.335 -1.492 1.00 1.00 O ATOM 372 CB LYS A 27 1.153 -6.678 -1.173 1.00 1.00 C ATOM 373 CG LYS A 27 1.130 -7.974 -2.021 1.00 1.00 C ATOM 374 CD LYS A 27 0.177 -9.021 -1.400 1.00 1.00 C ATOM 375 CE LYS A 27 0.699 -9.487 -0.038 1.00 1.00 C ATOM 376 NZ LYS A 27 -0.195 -10.523 0.519 1.00 1.00 N ATOM 0 H LYS A 27 3.894 -5.897 -0.961 1.00 1.00 H new ATOM 0 HA LYS A 27 1.651 -5.476 -2.865 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.537 -6.893 -0.176 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.139 -6.297 -1.049 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.811 -7.743 -3.037 1.00 1.00 H new ATOM 0 HG3 LYS A 27 2.136 -8.387 -2.089 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.818 -8.592 -1.286 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.081 -9.875 -2.070 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.709 -9.884 -0.143 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.759 -8.641 0.646 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.167 -10.833 1.443 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.151 -10.130 0.636 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.231 -11.335 -0.129 1.00 1.00 H new ATOM 390 N SER A 28 2.630 -4.361 0.079 1.00 1.00 N ATOM 391 CA SER A 28 2.715 -3.194 1.015 1.00 1.00 C ATOM 392 C SER A 28 3.832 -3.427 2.032 1.00 1.00 C ATOM 393 O SER A 28 4.403 -4.497 2.116 1.00 1.00 O ATOM 394 CB SER A 28 1.385 -3.019 1.788 1.00 1.00 C ATOM 395 OG SER A 28 0.413 -2.680 0.810 1.00 1.00 O ATOM 0 H SER A 28 3.118 -5.192 0.412 1.00 1.00 H new ATOM 0 HA SER A 28 2.917 -2.300 0.425 1.00 1.00 H new ATOM 0 HB2 SER A 28 1.112 -3.936 2.310 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.471 -2.237 2.542 1.00 1.00 H new ATOM 0 HG SER A 28 0.853 -2.541 -0.054 1.00 1.00 H new ATOM 401 N CYS A 29 4.113 -2.395 2.782 1.00 1.00 N ATOM 402 CA CYS A 29 5.160 -2.462 3.820 1.00 1.00 C ATOM 403 C CYS A 29 4.572 -2.188 5.200 1.00 1.00 C ATOM 404 O CYS A 29 3.481 -1.667 5.337 1.00 1.00 O ATOM 405 CB CYS A 29 6.228 -1.446 3.546 1.00 1.00 C ATOM 406 SG CYS A 29 7.454 -1.196 4.856 1.00 1.00 S ATOM 0 H CYS A 29 3.645 -1.492 2.710 1.00 1.00 H new ATOM 0 HA CYS A 29 5.585 -3.465 3.799 1.00 1.00 H new ATOM 0 HB2 CYS A 29 6.754 -1.739 2.637 1.00 1.00 H new ATOM 0 HB3 CYS A 29 5.746 -0.490 3.342 1.00 1.00 H new ATOM 411 N LYS A 30 5.347 -2.564 6.180 1.00 1.00 N ATOM 412 CA LYS A 30 4.962 -2.386 7.612 1.00 1.00 C ATOM 413 C LYS A 30 6.121 -1.663 8.314 1.00 1.00 C ATOM 414 O LYS A 30 7.270 -2.046 8.179 1.00 1.00 O ATOM 415 CB LYS A 30 4.720 -3.773 8.219 1.00 1.00 C ATOM 416 CG LYS A 30 4.218 -3.768 9.689 1.00 1.00 C ATOM 417 CD LYS A 30 2.770 -3.222 9.840 1.00 1.00 C ATOM 418 CE LYS A 30 2.760 -1.713 10.157 1.00 1.00 C ATOM 419 NZ LYS A 30 1.355 -1.248 10.335 1.00 1.00 N ATOM 0 H LYS A 30 6.259 -3.000 6.044 1.00 1.00 H new ATOM 0 HA LYS A 30 4.052 -1.797 7.725 1.00 1.00 H new ATOM 0 HB2 LYS A 30 3.991 -4.300 7.604 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.649 -4.342 8.170 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.260 -4.783 10.084 1.00 1.00 H new ATOM 0 HG3 LYS A 30 4.893 -3.163 10.294 1.00 1.00 H new ATOM 0 HD2 LYS A 30 2.214 -3.404 8.920 1.00 1.00 H new ATOM 0 HD3 LYS A 30 2.258 -3.764 10.635 1.00 1.00 H new ATOM 0 HE2 LYS A 30 3.336 -1.518 11.062 1.00 1.00 H new ATOM 0 HE3 LYS A 30 3.238 -1.158 9.349 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 1.351 -0.230 10.549 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 0.819 -1.421 9.461 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 0.914 -1.768 11.120 1.00 1.00 H new ATOM 433 N CYS A 31 5.751 -0.644 9.047 1.00 1.00 N ATOM 434 CA CYS A 31 6.717 0.191 9.818 1.00 1.00 C ATOM 435 C CYS A 31 6.556 -0.152 11.291 1.00 1.00 C ATOM 436 O CYS A 31 5.525 -0.650 11.700 1.00 1.00 O ATOM 437 CB CYS A 31 6.356 1.662 9.536 1.00 1.00 C ATOM 438 SG CYS A 31 7.174 3.035 10.393 1.00 1.00 S ATOM 0 H CYS A 31 4.780 -0.347 9.145 1.00 1.00 H new ATOM 0 HA CYS A 31 7.755 0.013 9.536 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.507 1.823 8.469 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.288 1.765 9.726 1.00 1.00 H new ATOM 443 N TYR A 32 7.583 0.113 12.057 1.00 1.00 N ATOM 444 CA TYR A 32 7.575 -0.163 13.492 1.00 1.00 C ATOM 445 C TYR A 32 7.360 1.178 14.074 1.00 1.00 C ATOM 446 O TYR A 32 6.269 1.487 14.513 1.00 1.00 O ATOM 447 CB TYR A 32 8.926 -0.805 13.731 1.00 1.00 C ATOM 448 CG TYR A 32 8.744 -2.245 14.224 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.183 -2.522 15.454 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.136 -3.297 13.413 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.015 -3.829 15.865 1.00 1.00 C ATOM 452 CE2 TYR A 32 8.970 -4.599 13.825 1.00 1.00 C ATOM 453 CZ TYR A 32 8.409 -4.873 15.051 1.00 1.00 C ATOM 454 OH TYR A 32 8.239 -6.179 15.462 1.00 1.00 O ATOM 0 H TYR A 32 8.452 0.525 11.716 1.00 1.00 H new ATOM 0 HA TYR A 32 6.828 -0.831 13.920 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.509 -0.798 12.810 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.486 -0.228 14.467 1.00 1.00 H new ATOM 0 HD1 TYR A 32 7.874 -1.712 16.098 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.576 -3.093 12.448 1.00 1.00 H new ATOM 0 HE1 TYR A 32 7.573 -4.036 16.828 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.281 -5.410 13.183 1.00 1.00 H new ATOM 0 HH TYR A 32 8.569 -6.786 14.767 1.00 1.00 H new ATOM 464 N GLY A 33 8.424 1.917 14.051 1.00 1.00 N ATOM 465 CA GLY A 33 8.484 3.279 14.529 1.00 1.00 C ATOM 466 C GLY A 33 7.136 4.003 14.495 1.00 1.00 C ATOM 467 O GLY A 33 6.698 4.626 15.442 1.00 1.00 O ATOM 0 H GLY A 33 9.316 1.582 13.685 1.00 1.00 H new ATOM 0 HA2 GLY A 33 8.861 3.279 15.552 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.201 3.835 13.925 1.00 1.00 H new ATOM 471 N CYS A 34 6.554 3.851 13.328 1.00 1.00 N ATOM 472 CA CYS A 34 5.244 4.426 12.965 1.00 1.00 C ATOM 473 C CYS A 34 4.218 3.304 12.748 1.00 1.00 C ATOM 474 O CYS A 34 3.090 3.376 13.194 1.00 1.00 O ATOM 475 CB CYS A 34 5.426 5.265 11.688 1.00 1.00 C ATOM 476 SG CYS A 34 5.888 4.558 10.086 1.00 1.00 S ATOM 0 H CYS A 34 6.976 3.312 12.572 1.00 1.00 H new ATOM 0 HA CYS A 34 4.870 5.062 13.767 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.485 5.793 11.531 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.179 6.018 11.920 1.00 1.00 H new