USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 215 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Set 1.1: A 22 ASN :FLIP amide:sc= 0.489 F(o=-0.16,f=0.92) USER MOD Set 1.2: A 26 TYR OH : rot 30:sc= 0.428 USER MOD Single : A 1 CYS N :NH3+ 177:sc= 0.00288 (180deg=-0.00369) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -136:sc= -2.38! (180deg=-5.32!) USER MOD Single : A 9 SER OG : rot -59:sc= 0.265 USER MOD Single : A 13 THR OG1 : rot -98:sc= 1.18 USER MOD Single : A 19 SER OG : rot 180:sc= -0.039 USER MOD Single : A 21 LYS NZ :NH3+ -173:sc=-0.00477 (180deg=-0.085) USER MOD Single : A 23 LYS NZ :NH3+ -155:sc= -0.149 (180deg=-0.691) USER MOD Single : A 28 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.17) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.478 2.536 -4.428 1.00 0.00 N ATOM 2 CA CYS A 1 4.016 1.180 -4.486 1.00 0.00 C ATOM 3 C CYS A 1 3.350 0.378 -5.595 1.00 0.00 C ATOM 4 O CYS A 1 3.613 -0.811 -5.758 1.00 0.00 O ATOM 5 CB CYS A 1 3.811 0.481 -3.140 1.00 0.00 C ATOM 6 SG CYS A 1 4.707 1.269 -1.768 1.00 0.00 S ATOM 0 H3 CYS A 1 3.911 3.047 -3.632 1.00 0.00 H new ATOM 0 HA CYS A 1 5.083 1.242 -4.702 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.746 0.465 -2.906 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.134 -0.557 -3.226 1.00 0.00 H new ATOM 11 N GLY A 2 2.485 1.041 -6.356 1.00 0.00 N ATOM 12 CA GLY A 2 1.788 0.376 -7.445 1.00 0.00 C ATOM 13 C GLY A 2 0.862 -0.716 -6.949 1.00 0.00 C ATOM 14 O GLY A 2 0.704 -1.753 -7.589 1.00 0.00 O ATOM 0 H GLY A 2 2.253 2.027 -6.239 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.212 1.111 -8.008 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.517 -0.053 -8.133 1.00 0.00 H new ATOM 18 N GLU A 3 0.248 -0.469 -5.803 1.00 0.00 N ATOM 19 CA GLU A 3 -0.675 -1.411 -5.191 1.00 0.00 C ATOM 20 C GLU A 3 -1.760 -0.625 -4.469 1.00 0.00 C ATOM 21 O GLU A 3 -1.530 0.514 -4.056 1.00 0.00 O ATOM 22 CB GLU A 3 0.069 -2.332 -4.215 1.00 0.00 C ATOM 23 CG GLU A 3 -0.811 -3.396 -3.578 1.00 0.00 C ATOM 24 CD GLU A 3 -0.041 -4.319 -2.655 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.663 -3.819 -1.756 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.154 -5.547 -2.810 1.00 0.00 O ATOM 0 H GLU A 3 0.376 0.391 -5.270 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.128 -2.039 -5.958 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.887 -2.821 -4.744 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.516 -1.725 -3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.610 -2.912 -3.016 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.285 -3.986 -4.362 1.00 0.00 H new ATOM 33 N SER A 4 -2.939 -1.205 -4.331 1.00 0.00 N ATOM 34 CA SER A 4 -4.030 -0.516 -3.672 1.00 0.00 C ATOM 35 C SER A 4 -4.769 -1.426 -2.698 1.00 0.00 C ATOM 36 O SER A 4 -5.148 -2.547 -3.037 1.00 0.00 O ATOM 37 CB SER A 4 -4.999 0.049 -4.714 1.00 0.00 C ATOM 38 OG SER A 4 -5.460 -0.960 -5.595 1.00 0.00 O ATOM 0 H SER A 4 -3.163 -2.143 -4.664 1.00 0.00 H new ATOM 0 HA SER A 4 -3.605 0.304 -3.093 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.849 0.510 -4.210 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.503 0.834 -5.285 1.00 0.00 H new ATOM 0 HG SER A 4 -6.078 -0.568 -6.247 1.00 0.00 H new ATOM 44 N CYS A 5 -4.993 -0.908 -1.502 1.00 0.00 N ATOM 45 CA CYS A 5 -5.709 -1.622 -0.456 1.00 0.00 C ATOM 46 C CYS A 5 -7.197 -1.285 -0.527 1.00 0.00 C ATOM 47 O CYS A 5 -7.880 -1.172 0.488 1.00 0.00 O ATOM 48 CB CYS A 5 -5.137 -1.245 0.914 1.00 0.00 C ATOM 49 SG CYS A 5 -4.690 0.517 1.066 1.00 0.00 S ATOM 0 H CYS A 5 -4.682 0.024 -1.227 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.587 -2.695 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.869 -1.492 1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.253 -1.852 1.108 1.00 0.00 H new ATOM 54 N ALA A 6 -7.674 -1.110 -1.753 1.00 0.00 N ATOM 55 CA ALA A 6 -9.069 -0.767 -2.014 1.00 0.00 C ATOM 56 C ALA A 6 -10.024 -1.874 -1.587 1.00 0.00 C ATOM 57 O ALA A 6 -11.151 -1.612 -1.176 1.00 0.00 O ATOM 58 CB ALA A 6 -9.261 -0.455 -3.490 1.00 0.00 C ATOM 0 H ALA A 6 -7.106 -1.202 -2.595 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.305 0.115 -1.418 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.304 -0.200 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.627 0.386 -3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.989 -1.327 -4.085 1.00 0.00 H new ATOM 64 N MET A 7 -9.569 -3.105 -1.704 1.00 0.00 N ATOM 65 CA MET A 7 -10.387 -4.258 -1.343 1.00 0.00 C ATOM 66 C MET A 7 -10.211 -4.590 0.125 1.00 0.00 C ATOM 67 O MET A 7 -11.172 -4.685 0.885 1.00 0.00 O ATOM 68 CB MET A 7 -9.990 -5.469 -2.181 1.00 0.00 C ATOM 69 CG MET A 7 -10.972 -6.636 -2.109 1.00 0.00 C ATOM 70 SD MET A 7 -12.519 -6.331 -2.994 1.00 0.00 S ATOM 71 CE MET A 7 -13.406 -5.282 -1.841 1.00 0.00 C ATOM 0 H MET A 7 -8.637 -3.339 -2.046 1.00 0.00 H new ATOM 0 HA MET A 7 -11.431 -4.010 -1.535 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.889 -5.159 -3.221 1.00 0.00 H new ATOM 0 HB3 MET A 7 -9.009 -5.815 -1.855 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.497 -7.527 -2.520 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.196 -6.848 -1.064 1.00 0.00 H new ATOM 0 HE1 MET A 7 -14.443 -5.611 -1.773 1.00 0.00 H new ATOM 0 HE2 MET A 7 -12.940 -5.346 -0.858 1.00 0.00 H new ATOM 0 HE3 MET A 7 -13.375 -4.250 -2.190 1.00 0.00 H new ATOM 81 N ILE A 8 -8.965 -4.761 0.507 1.00 0.00 N ATOM 82 CA ILE A 8 -8.614 -5.080 1.880 1.00 0.00 C ATOM 83 C ILE A 8 -7.509 -4.156 2.360 1.00 0.00 C ATOM 84 O ILE A 8 -6.618 -3.804 1.591 1.00 0.00 O ATOM 85 CB ILE A 8 -8.154 -6.549 2.037 1.00 0.00 C ATOM 86 CG1 ILE A 8 -7.023 -6.870 1.053 1.00 0.00 C ATOM 87 CG2 ILE A 8 -9.329 -7.500 1.840 1.00 0.00 C ATOM 88 CD1 ILE A 8 -6.442 -8.259 1.221 1.00 0.00 C ATOM 0 H ILE A 8 -8.165 -4.684 -0.121 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.511 -4.941 2.484 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.771 -6.684 3.049 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.399 -6.764 0.035 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.227 -6.136 1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.987 -8.529 1.954 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.097 -7.288 2.584 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.744 -7.364 0.841 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.648 -8.412 0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.035 -8.364 2.227 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.225 -9.002 1.067 1.00 0.00 H new ATOM 100 N SER A 9 -7.573 -3.767 3.626 1.00 0.00 N ATOM 101 CA SER A 9 -6.577 -2.881 4.216 1.00 0.00 C ATOM 102 C SER A 9 -5.293 -3.649 4.522 1.00 0.00 C ATOM 103 O SER A 9 -4.797 -3.644 5.648 1.00 0.00 O ATOM 104 CB SER A 9 -7.139 -2.234 5.488 1.00 0.00 C ATOM 105 OG SER A 9 -6.238 -1.286 6.031 1.00 0.00 O ATOM 0 H SER A 9 -8.311 -4.054 4.270 1.00 0.00 H new ATOM 0 HA SER A 9 -6.338 -2.093 3.501 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.087 -1.747 5.261 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.346 -3.006 6.229 1.00 0.00 H new ATOM 0 HG SER A 9 -5.386 -1.725 6.237 1.00 0.00 H new ATOM 111 N PHE A 10 -4.775 -4.303 3.502 1.00 0.00 N ATOM 112 CA PHE A 10 -3.555 -5.081 3.608 1.00 0.00 C ATOM 113 C PHE A 10 -2.838 -5.088 2.267 1.00 0.00 C ATOM 114 O PHE A 10 -3.352 -5.607 1.275 1.00 0.00 O ATOM 115 CB PHE A 10 -3.862 -6.516 4.048 1.00 0.00 C ATOM 116 CG PHE A 10 -2.655 -7.413 4.066 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.536 -7.082 4.814 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.639 -8.586 3.327 1.00 0.00 C ATOM 119 CE1 PHE A 10 -0.425 -7.902 4.823 1.00 0.00 C ATOM 120 CE2 PHE A 10 -1.530 -9.411 3.335 1.00 0.00 C ATOM 121 CZ PHE A 10 -0.422 -9.069 4.084 1.00 0.00 C ATOM 0 H PHE A 10 -5.190 -4.310 2.570 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.913 -4.624 4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.303 -6.495 5.045 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.609 -6.940 3.378 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.533 -6.172 5.396 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.503 -8.858 2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.442 -7.631 5.408 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.530 -10.322 2.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.445 -9.712 4.092 1.00 0.00 H new ATOM 131 N CYS A 11 -1.653 -4.514 2.253 1.00 0.00 N ATOM 132 CA CYS A 11 -0.840 -4.448 1.061 1.00 0.00 C ATOM 133 C CYS A 11 0.184 -5.572 1.076 1.00 0.00 C ATOM 134 O CYS A 11 0.775 -5.867 2.114 1.00 0.00 O ATOM 135 CB CYS A 11 -0.123 -3.103 0.979 1.00 0.00 C ATOM 136 SG CYS A 11 -1.218 -1.645 1.026 1.00 0.00 S ATOM 0 H CYS A 11 -1.227 -4.079 3.072 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.487 -4.555 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.585 -3.034 1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.458 -3.073 0.057 1.00 0.00 H new ATOM 141 N PHE A 12 0.426 -6.181 -0.067 1.00 0.00 N ATOM 142 CA PHE A 12 1.411 -7.243 -0.145 1.00 0.00 C ATOM 143 C PHE A 12 2.808 -6.650 -0.002 1.00 0.00 C ATOM 144 O PHE A 12 3.728 -7.298 0.500 1.00 0.00 O ATOM 145 CB PHE A 12 1.291 -8.016 -1.465 1.00 0.00 C ATOM 146 CG PHE A 12 0.070 -8.896 -1.554 1.00 0.00 C ATOM 147 CD1 PHE A 12 -1.199 -8.388 -1.324 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.199 -10.239 -1.871 1.00 0.00 C ATOM 149 CE1 PHE A 12 -2.314 -9.199 -1.410 1.00 0.00 C ATOM 150 CE2 PHE A 12 -0.913 -11.056 -1.959 1.00 0.00 C ATOM 151 CZ PHE A 12 -2.171 -10.536 -1.727 1.00 0.00 C ATOM 0 H PHE A 12 -0.040 -5.962 -0.947 1.00 0.00 H new ATOM 0 HA PHE A 12 1.230 -7.947 0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.274 -7.304 -2.290 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.180 -8.633 -1.595 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.318 -7.344 -1.074 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.180 -10.653 -2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.296 -8.788 -1.230 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.798 -12.100 -2.209 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.041 -11.173 -1.793 1.00 0.00 H new ATOM 161 N THR A 13 2.964 -5.411 -0.458 1.00 0.00 N ATOM 162 CA THR A 13 4.252 -4.740 -0.397 1.00 0.00 C ATOM 163 C THR A 13 4.415 -3.858 0.851 1.00 0.00 C ATOM 164 O THR A 13 5.457 -3.221 1.028 1.00 0.00 O ATOM 165 CB THR A 13 4.503 -3.902 -1.678 1.00 0.00 C ATOM 166 OG1 THR A 13 5.794 -3.282 -1.637 1.00 0.00 O ATOM 167 CG2 THR A 13 3.440 -2.830 -1.851 1.00 0.00 C ATOM 0 H THR A 13 2.216 -4.855 -0.872 1.00 0.00 H new ATOM 0 HA THR A 13 5.000 -5.530 -0.330 1.00 0.00 H new ATOM 0 HB THR A 13 4.458 -4.586 -2.525 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.702 -2.355 -1.332 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.643 -2.259 -2.757 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.459 -3.299 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.454 -2.161 -0.990 1.00 0.00 H new ATOM 175 N GLU A 14 3.421 -3.810 1.738 1.00 0.00 N ATOM 176 CA GLU A 14 3.573 -2.978 2.935 1.00 0.00 C ATOM 177 C GLU A 14 4.591 -3.590 3.888 1.00 0.00 C ATOM 178 O GLU A 14 5.281 -2.879 4.611 1.00 0.00 O ATOM 179 CB GLU A 14 2.249 -2.692 3.653 1.00 0.00 C ATOM 180 CG GLU A 14 1.561 -3.891 4.269 1.00 0.00 C ATOM 181 CD GLU A 14 0.323 -3.479 5.037 1.00 0.00 C ATOM 182 OE1 GLU A 14 0.461 -2.740 6.030 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.785 -3.859 4.622 1.00 0.00 O ATOM 0 H GLU A 14 2.537 -4.313 1.660 1.00 0.00 H new ATOM 0 HA GLU A 14 3.942 -2.011 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.435 -1.960 4.439 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.564 -2.230 2.942 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.287 -4.598 3.486 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.251 -4.406 4.937 1.00 0.00 H new ATOM 190 N VAL A 15 4.703 -4.913 3.854 1.00 0.00 N ATOM 191 CA VAL A 15 5.662 -5.623 4.692 1.00 0.00 C ATOM 192 C VAL A 15 7.086 -5.179 4.352 1.00 0.00 C ATOM 193 O VAL A 15 7.968 -5.154 5.207 1.00 0.00 O ATOM 194 CB VAL A 15 5.540 -7.153 4.509 1.00 0.00 C ATOM 195 CG1 VAL A 15 6.453 -7.896 5.474 1.00 0.00 C ATOM 196 CG2 VAL A 15 4.095 -7.599 4.686 1.00 0.00 C ATOM 0 H VAL A 15 4.141 -5.516 3.254 1.00 0.00 H new ATOM 0 HA VAL A 15 5.441 -5.381 5.732 1.00 0.00 H new ATOM 0 HB VAL A 15 5.856 -7.397 3.495 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.346 -8.970 5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.488 -7.605 5.293 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.180 -7.645 6.499 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.029 -8.679 4.554 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.752 -7.334 5.686 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.468 -7.103 3.945 1.00 0.00 H new ATOM 206 N ILE A 16 7.287 -4.828 3.087 1.00 0.00 N ATOM 207 CA ILE A 16 8.588 -4.380 2.600 1.00 0.00 C ATOM 208 C ILE A 16 8.911 -2.974 3.098 1.00 0.00 C ATOM 209 O ILE A 16 10.070 -2.624 3.315 1.00 0.00 O ATOM 210 CB ILE A 16 8.638 -4.405 1.054 1.00 0.00 C ATOM 211 CG1 ILE A 16 8.276 -5.798 0.528 1.00 0.00 C ATOM 212 CG2 ILE A 16 10.013 -3.983 0.545 1.00 0.00 C ATOM 213 CD1 ILE A 16 9.209 -6.897 1.001 1.00 0.00 C ATOM 0 H ILE A 16 6.558 -4.845 2.373 1.00 0.00 H new ATOM 0 HA ILE A 16 9.335 -5.070 2.992 1.00 0.00 H new ATOM 0 HB ILE A 16 7.905 -3.691 0.680 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.259 -6.040 0.838 1.00 0.00 H new ATOM 0 HG13 ILE A 16 8.280 -5.776 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 16 10.021 -4.009 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.232 -2.971 0.885 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.769 -4.667 0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.886 -7.852 0.586 1.00 0.00 H new ATOM 0 HD12 ILE A 16 10.224 -6.681 0.668 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.188 -6.949 2.090 1.00 0.00 H new ATOM 225 N GLY A 17 7.876 -2.176 3.274 1.00 0.00 N ATOM 226 CA GLY A 17 8.060 -0.814 3.742 1.00 0.00 C ATOM 227 C GLY A 17 6.866 0.068 3.436 1.00 0.00 C ATOM 228 O GLY A 17 6.686 1.119 4.052 1.00 0.00 O ATOM 0 H GLY A 17 6.907 -2.443 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.236 -0.823 4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.950 -0.390 3.277 1.00 0.00 H new ATOM 232 N CYS A 18 6.061 -0.355 2.471 1.00 0.00 N ATOM 233 CA CYS A 18 4.878 0.396 2.064 1.00 0.00 C ATOM 234 C CYS A 18 3.841 0.454 3.188 1.00 0.00 C ATOM 235 O CYS A 18 3.958 -0.240 4.192 1.00 0.00 O ATOM 236 CB CYS A 18 4.261 -0.244 0.816 1.00 0.00 C ATOM 237 SG CYS A 18 5.366 -0.277 -0.629 1.00 0.00 S ATOM 0 H CYS A 18 6.206 -1.221 1.951 1.00 0.00 H new ATOM 0 HA CYS A 18 5.186 1.417 1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.963 -1.265 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.354 0.300 0.553 1.00 0.00 H new ATOM 242 N SER A 19 2.832 1.290 3.016 1.00 0.00 N ATOM 243 CA SER A 19 1.777 1.440 4.006 1.00 0.00 C ATOM 244 C SER A 19 0.474 1.832 3.317 1.00 0.00 C ATOM 245 O SER A 19 0.468 2.706 2.445 1.00 0.00 O ATOM 246 CB SER A 19 2.159 2.510 5.035 1.00 0.00 C ATOM 247 OG SER A 19 3.441 2.265 5.590 1.00 0.00 O ATOM 0 H SER A 19 2.720 1.881 2.192 1.00 0.00 H new ATOM 0 HA SER A 19 1.643 0.489 4.521 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.148 3.492 4.561 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.415 2.532 5.831 1.00 0.00 H new ATOM 0 HG SER A 19 3.655 2.966 6.241 1.00 0.00 H new ATOM 253 N CYS A 20 -0.622 1.190 3.702 1.00 0.00 N ATOM 254 CA CYS A 20 -1.925 1.486 3.116 1.00 0.00 C ATOM 255 C CYS A 20 -2.373 2.895 3.502 1.00 0.00 C ATOM 256 O CYS A 20 -2.390 3.254 4.683 1.00 0.00 O ATOM 257 CB CYS A 20 -2.965 0.451 3.568 1.00 0.00 C ATOM 258 SG CYS A 20 -4.675 0.842 3.069 1.00 0.00 S ATOM 0 H CYS A 20 -0.636 0.462 4.416 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.836 1.434 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.693 -0.523 3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.926 0.364 4.654 1.00 0.00 H new ATOM 263 N LYS A 21 -2.715 3.700 2.506 1.00 0.00 N ATOM 264 CA LYS A 21 -3.149 5.064 2.746 1.00 0.00 C ATOM 265 C LYS A 21 -4.091 5.510 1.637 1.00 0.00 C ATOM 266 O LYS A 21 -3.770 5.368 0.468 1.00 0.00 O ATOM 267 CB LYS A 21 -1.936 5.993 2.823 1.00 0.00 C ATOM 268 CG LYS A 21 -2.230 7.338 3.469 1.00 0.00 C ATOM 269 CD LYS A 21 -0.967 8.175 3.618 1.00 0.00 C ATOM 270 CE LYS A 21 0.104 7.447 4.423 1.00 0.00 C ATOM 271 NZ LYS A 21 -0.363 7.094 5.793 1.00 0.00 N ATOM 0 H LYS A 21 -2.699 3.429 1.523 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.682 5.108 3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.145 5.496 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.554 6.160 1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.958 7.881 2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.681 7.181 4.449 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.575 8.421 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.211 9.118 4.108 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.397 6.539 3.896 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.992 8.075 4.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.432 6.709 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.730 7.945 6.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -1.118 6.381 5.730 1.00 0.00 H new ATOM 285 N ASN A 22 -5.253 6.031 2.020 1.00 0.00 N ATOM 286 CA ASN A 22 -6.277 6.498 1.070 1.00 0.00 C ATOM 287 C ASN A 22 -6.542 5.476 -0.042 1.00 0.00 C ATOM 288 O ASN A 22 -6.698 5.840 -1.208 1.00 0.00 O ATOM 289 CB ASN A 22 -5.951 7.900 0.490 1.00 0.00 C ATOM 290 CG ASN A 22 -4.658 7.997 -0.320 1.00 0.00 C ATOM 291 OD1 ASN A 22 -3.719 8.798 0.164 1.00 0.00 O flip ATOM 292 ND2 ASN A 22 -4.505 7.383 -1.374 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.519 6.145 2.998 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.200 6.599 1.642 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.780 8.212 -0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.896 8.610 1.315 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.246 6.774 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.637 7.483 -1.901 1.00 0.00 H new ATOM 299 N LYS A 23 -6.620 4.192 0.348 1.00 0.00 N ATOM 300 CA LYS A 23 -6.895 3.089 -0.585 1.00 0.00 C ATOM 301 C LYS A 23 -5.664 2.691 -1.419 1.00 0.00 C ATOM 302 O LYS A 23 -5.662 1.646 -2.070 1.00 0.00 O ATOM 303 CB LYS A 23 -8.105 3.449 -1.478 1.00 0.00 C ATOM 304 CG LYS A 23 -8.084 2.856 -2.876 1.00 0.00 C ATOM 305 CD LYS A 23 -9.191 3.433 -3.741 1.00 0.00 C ATOM 306 CE LYS A 23 -8.959 3.129 -5.211 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.688 3.729 -5.705 1.00 0.00 N ATOM 0 H LYS A 23 -6.495 3.892 1.315 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.144 2.207 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.015 3.121 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.162 4.534 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.118 3.052 -3.341 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.195 1.773 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.151 3.021 -3.429 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.245 4.512 -3.595 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.933 2.049 -5.359 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.794 3.512 -5.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.752 3.880 -6.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.527 4.640 -5.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.897 3.086 -5.498 1.00 0.00 H new ATOM 321 N VAL A 24 -4.616 3.497 -1.402 1.00 0.00 N ATOM 322 CA VAL A 24 -3.416 3.178 -2.169 1.00 0.00 C ATOM 323 C VAL A 24 -2.222 2.892 -1.255 1.00 0.00 C ATOM 324 O VAL A 24 -2.030 3.545 -0.234 1.00 0.00 O ATOM 325 CB VAL A 24 -3.058 4.317 -3.151 1.00 0.00 C ATOM 326 CG1 VAL A 24 -1.917 3.906 -4.070 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.276 4.731 -3.963 1.00 0.00 C ATOM 0 H VAL A 24 -4.567 4.368 -0.873 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.638 2.277 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.728 5.175 -2.564 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.685 4.725 -4.751 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.036 3.670 -3.473 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.211 3.028 -4.645 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.001 5.534 -4.647 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.641 3.877 -4.533 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.060 5.080 -3.291 1.00 0.00 H new ATOM 337 N CYS A 25 -1.425 1.908 -1.624 1.00 0.00 N ATOM 338 CA CYS A 25 -0.252 1.544 -0.845 1.00 0.00 C ATOM 339 C CYS A 25 0.923 2.460 -1.195 1.00 0.00 C ATOM 340 O CYS A 25 1.353 2.515 -2.352 1.00 0.00 O ATOM 341 CB CYS A 25 0.101 0.080 -1.119 1.00 0.00 C ATOM 342 SG CYS A 25 -1.312 -1.056 -0.913 1.00 0.00 S ATOM 0 H CYS A 25 -1.567 1.343 -2.461 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.468 1.665 0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.485 -0.010 -2.135 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.904 -0.225 -0.447 1.00 0.00 H new ATOM 347 N TYR A 26 1.437 3.181 -0.201 1.00 0.00 N ATOM 348 CA TYR A 26 2.559 4.092 -0.422 1.00 0.00 C ATOM 349 C TYR A 26 3.721 3.780 0.509 1.00 0.00 C ATOM 350 O TYR A 26 3.529 3.536 1.695 1.00 0.00 O ATOM 351 CB TYR A 26 2.167 5.555 -0.185 1.00 0.00 C ATOM 352 CG TYR A 26 1.016 6.072 -1.017 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.222 6.550 -2.304 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.271 6.104 -0.503 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.173 7.043 -3.057 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.322 6.596 -1.246 1.00 0.00 C ATOM 357 CZ TYR A 26 -1.097 7.065 -2.522 1.00 0.00 C ATOM 358 OH TYR A 26 -2.147 7.556 -3.263 1.00 0.00 O ATOM 0 H TYR A 26 1.097 3.153 0.760 1.00 0.00 H new ATOM 0 HA TYR A 26 2.853 3.949 -1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.913 5.677 0.868 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.039 6.180 -0.377 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.217 6.536 -2.723 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.453 5.737 0.496 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.347 7.409 -4.058 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.318 6.614 -0.830 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.976 7.401 -4.215 1.00 0.00 H new ATOM 368 N LEU A 27 4.922 3.856 -0.032 1.00 0.00 N ATOM 369 CA LEU A 27 6.138 3.649 0.729 1.00 0.00 C ATOM 370 C LEU A 27 6.774 5.013 0.905 1.00 0.00 C ATOM 371 O LEU A 27 7.397 5.534 -0.018 1.00 0.00 O ATOM 372 CB LEU A 27 7.093 2.694 -0.003 1.00 0.00 C ATOM 373 CG LEU A 27 8.179 2.029 0.856 1.00 0.00 C ATOM 374 CD1 LEU A 27 8.838 0.895 0.087 1.00 0.00 C ATOM 375 CD2 LEU A 27 9.234 3.038 1.293 1.00 0.00 C ATOM 0 H LEU A 27 5.082 4.064 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 27 5.918 3.190 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 27 6.499 1.909 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.582 3.247 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 27 7.699 1.628 1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.606 0.433 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.087 0.150 -0.177 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.294 1.288 -0.821 1.00 0.00 H new ATOM 0 HD21 LEU A 27 9.988 2.536 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 27 9.707 3.474 0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.763 3.826 1.880 1.00 0.00 H new ATOM 387 N ASN A 28 6.560 5.605 2.067 1.00 0.00 N ATOM 388 CA ASN A 28 7.069 6.942 2.358 1.00 0.00 C ATOM 389 C ASN A 28 6.485 7.928 1.346 1.00 0.00 C ATOM 390 O ASN A 28 7.190 8.757 0.772 1.00 0.00 O ATOM 391 CB ASN A 28 8.606 6.967 2.329 1.00 0.00 C ATOM 392 CG ASN A 28 9.182 8.262 2.875 1.00 0.00 C ATOM 393 OD1 ASN A 28 8.930 8.634 4.019 1.00 0.00 O ATOM 394 ND2 ASN A 28 9.964 8.953 2.061 1.00 0.00 N ATOM 0 H ASN A 28 6.034 5.181 2.831 1.00 0.00 H new ATOM 0 HA ASN A 28 6.762 7.233 3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.990 6.129 2.911 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.948 6.826 1.304 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.382 9.828 2.376 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.149 8.610 1.118 1.00 0.00 H new ATOM 401 N SER A 29 5.172 7.794 1.133 1.00 0.00 N ATOM 402 CA SER A 29 4.408 8.626 0.199 1.00 0.00 C ATOM 403 C SER A 29 4.665 8.256 -1.268 1.00 0.00 C ATOM 404 O SER A 29 4.053 8.828 -2.169 1.00 0.00 O ATOM 405 CB SER A 29 4.685 10.114 0.438 1.00 0.00 C ATOM 406 OG SER A 29 4.403 10.469 1.785 1.00 0.00 O ATOM 0 H SER A 29 4.603 7.095 1.611 1.00 0.00 H new ATOM 0 HA SER A 29 3.354 8.429 0.396 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.727 10.336 0.209 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.075 10.715 -0.237 1.00 0.00 H new ATOM 0 HG SER A 29 4.588 11.422 1.918 1.00 0.00 H new ATOM 412 N ILE A 30 5.547 7.291 -1.511 1.00 0.00 N ATOM 413 CA ILE A 30 5.837 6.863 -2.875 1.00 0.00 C ATOM 414 C ILE A 30 4.879 5.747 -3.291 1.00 0.00 C ATOM 415 O ILE A 30 4.683 4.787 -2.550 1.00 0.00 O ATOM 416 CB ILE A 30 7.296 6.373 -3.015 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.270 7.477 -2.586 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.582 5.937 -4.449 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.721 7.039 -2.569 1.00 0.00 C ATOM 0 H ILE A 30 6.069 6.795 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 30 5.702 7.724 -3.529 1.00 0.00 H new ATOM 0 HB ILE A 30 7.435 5.511 -2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.164 8.325 -3.262 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.994 7.826 -1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.614 5.596 -4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 30 6.909 5.124 -4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.427 6.779 -5.123 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.349 7.873 -2.256 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.843 6.211 -1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.016 6.718 -3.568 1.00 0.00 H new ATOM 431 N SER A 31 4.276 5.883 -4.465 1.00 0.00 N ATOM 432 CA SER A 31 3.333 4.892 -4.967 1.00 0.00 C ATOM 433 C SER A 31 4.001 3.529 -5.137 1.00 0.00 C ATOM 434 O SER A 31 4.963 3.384 -5.887 1.00 0.00 O ATOM 435 CB SER A 31 2.757 5.369 -6.298 1.00 0.00 C ATOM 436 OG SER A 31 2.304 6.710 -6.198 1.00 0.00 O ATOM 0 H SER A 31 4.424 6.675 -5.091 1.00 0.00 H new ATOM 0 HA SER A 31 2.528 4.778 -4.240 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.517 5.294 -7.076 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.931 4.722 -6.595 1.00 0.00 H new ATOM 0 HG SER A 31 1.940 6.998 -7.061 1.00 0.00 H new