USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -98:sc= 1.08! USER MOD Set 1.2: A 13 HIS :FLIP no HD1:sc= -3.47! C(o=-8.6!,f=-6.6!) USER MOD Set 1.3: A 30 CYS SG : rot -78:sc= -4.2! USER MOD Single : A 4 GLN : amide:sc=-0.00406 X(o=-0.0041,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.565 USER MOD Single : A 11 THR OG1 : rot 95:sc= 0.945 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 132:sc= 0.0276 USER MOD Single : A 19 LYS NZ :NH3+ -159:sc= 1.2 (180deg=-0.125) USER MOD Single : A 21 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.4) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 7.561 0.883 -2.757 1.00 10.00 N ATOM 31 CA ALA A 3 8.394 1.431 -3.828 1.00 10.00 C ATOM 32 C ALA A 3 9.252 2.566 -3.318 1.00 10.00 C ATOM 33 O ALA A 3 10.241 2.313 -2.655 1.00 10.00 O ATOM 34 CB ALA A 3 7.516 1.913 -4.992 1.00 10.00 C ATOM 0 HA ALA A 3 9.052 0.639 -4.185 1.00 10.00 H new ATOM 0 HB1 ALA A 3 8.149 2.318 -5.782 1.00 10.00 H new ATOM 0 HB2 ALA A 3 6.939 1.075 -5.384 1.00 10.00 H new ATOM 0 HB3 ALA A 3 6.836 2.688 -4.638 1.00 10.00 H new ATOM 40 N GLN A 4 8.811 3.812 -3.503 1.00 10.00 N ATOM 41 CA GLN A 4 9.487 5.003 -3.005 1.00 10.00 C ATOM 42 C GLN A 4 9.869 4.862 -1.525 1.00 10.00 C ATOM 43 O GLN A 4 10.860 5.417 -1.075 1.00 10.00 O ATOM 44 CB GLN A 4 8.592 6.240 -3.189 1.00 10.00 C ATOM 45 CG GLN A 4 7.100 5.917 -2.992 1.00 10.00 C ATOM 46 CD GLN A 4 6.316 7.096 -2.449 1.00 10.00 C ATOM 47 OE1 GLN A 4 6.387 8.212 -2.924 1.00 10.00 O ATOM 48 NE2 GLN A 4 5.562 6.855 -1.398 1.00 10.00 N ATOM 0 H GLN A 4 7.954 4.021 -4.015 1.00 10.00 H new ATOM 0 HA GLN A 4 10.403 5.123 -3.583 1.00 10.00 H new ATOM 0 HB2 GLN A 4 8.891 7.011 -2.479 1.00 10.00 H new ATOM 0 HB3 GLN A 4 8.744 6.650 -4.187 1.00 10.00 H new ATOM 0 HG2 GLN A 4 6.670 5.607 -3.944 1.00 10.00 H new ATOM 0 HG3 GLN A 4 7.002 5.074 -2.308 1.00 10.00 H new ATOM 0 HE21 GLN A 4 5.513 5.913 -1.011 1.00 10.00 H new ATOM 0 HE22 GLN A 4 5.027 7.611 -0.970 1.00 10.00 H new ATOM 57 N PHE A 5 9.092 4.080 -0.767 1.00 10.00 N ATOM 58 CA PHE A 5 9.365 3.765 0.625 1.00 10.00 C ATOM 59 C PHE A 5 10.294 2.555 0.746 1.00 10.00 C ATOM 60 O PHE A 5 11.220 2.585 1.537 1.00 10.00 O ATOM 61 CB PHE A 5 8.033 3.375 1.233 1.00 10.00 C ATOM 62 CG PHE A 5 8.106 3.256 2.727 1.00 10.00 C ATOM 63 CD1 PHE A 5 8.465 2.038 3.333 1.00 10.00 C ATOM 64 CD2 PHE A 5 7.826 4.383 3.511 1.00 10.00 C ATOM 65 CE1 PHE A 5 8.533 1.947 4.734 1.00 10.00 C ATOM 66 CE2 PHE A 5 7.874 4.276 4.908 1.00 10.00 C ATOM 67 CZ PHE A 5 8.242 3.070 5.524 1.00 10.00 C ATOM 0 H PHE A 5 8.240 3.643 -1.119 1.00 10.00 H new ATOM 0 HA PHE A 5 9.836 4.617 1.115 1.00 10.00 H new ATOM 0 HB2 PHE A 5 7.282 4.118 0.966 1.00 10.00 H new ATOM 0 HB3 PHE A 5 7.706 2.425 0.810 1.00 10.00 H new ATOM 0 HD1 PHE A 5 8.688 1.175 2.723 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.576 5.324 3.044 1.00 10.00 H new ATOM 0 HE1 PHE A 5 8.809 1.014 5.202 1.00 10.00 H new ATOM 0 HE2 PHE A 5 7.625 5.132 5.517 1.00 10.00 H new ATOM 0 HZ PHE A 5 8.301 3.006 6.601 1.00 10.00 H new ATOM 77 N LYS A 6 10.066 1.481 -0.028 1.00 10.00 N ATOM 78 CA LYS A 6 10.942 0.314 -0.057 1.00 10.00 C ATOM 79 C LYS A 6 12.374 0.696 -0.421 1.00 10.00 C ATOM 80 O LYS A 6 13.293 0.087 0.091 1.00 10.00 O ATOM 81 CB LYS A 6 10.387 -0.750 -1.015 1.00 10.00 C ATOM 82 CG LYS A 6 11.030 -2.120 -0.744 1.00 10.00 C ATOM 83 CD LYS A 6 10.261 -2.897 0.336 1.00 10.00 C ATOM 84 CE LYS A 6 10.046 -4.348 -0.106 1.00 10.00 C ATOM 85 NZ LYS A 6 10.073 -5.255 1.062 1.00 10.00 N ATOM 0 H LYS A 6 9.263 1.405 -0.652 1.00 10.00 H new ATOM 0 HA LYS A 6 10.970 -0.111 0.946 1.00 10.00 H new ATOM 0 HB2 LYS A 6 9.306 -0.822 -0.898 1.00 10.00 H new ATOM 0 HB3 LYS A 6 10.577 -0.452 -2.046 1.00 10.00 H new ATOM 0 HG2 LYS A 6 11.053 -2.701 -1.666 1.00 10.00 H new ATOM 0 HG3 LYS A 6 12.064 -1.982 -0.428 1.00 10.00 H new ATOM 0 HD2 LYS A 6 10.815 -2.874 1.275 1.00 10.00 H new ATOM 0 HD3 LYS A 6 9.299 -2.420 0.522 1.00 10.00 H new ATOM 0 HE2 LYS A 6 9.091 -4.439 -0.623 1.00 10.00 H new ATOM 0 HE3 LYS A 6 10.821 -4.637 -0.816 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 9.926 -6.234 0.745 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 10.994 -5.180 1.538 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 9.318 -4.989 1.726 1.00 10.00 H new ATOM 99 N GLU A 7 12.545 1.779 -1.166 1.00 10.00 N ATOM 100 CA GLU A 7 13.847 2.277 -1.526 1.00 10.00 C ATOM 101 C GLU A 7 14.414 3.102 -0.394 1.00 10.00 C ATOM 102 O GLU A 7 15.603 3.089 -0.183 1.00 10.00 O ATOM 103 CB GLU A 7 13.776 3.129 -2.801 1.00 10.00 C ATOM 104 CG GLU A 7 15.073 2.993 -3.612 1.00 10.00 C ATOM 105 CD GLU A 7 15.062 1.718 -4.471 1.00 10.00 C ATOM 106 OE1 GLU A 7 14.574 0.680 -3.972 1.00 10.00 O ATOM 107 OE2 GLU A 7 15.506 1.815 -5.636 1.00 10.00 O ATOM 0 H GLU A 7 11.773 2.334 -1.536 1.00 10.00 H new ATOM 0 HA GLU A 7 14.497 1.423 -1.717 1.00 10.00 H new ATOM 0 HB2 GLU A 7 12.926 2.816 -3.408 1.00 10.00 H new ATOM 0 HB3 GLU A 7 13.612 4.174 -2.538 1.00 10.00 H new ATOM 0 HG2 GLU A 7 15.197 3.865 -4.254 1.00 10.00 H new ATOM 0 HG3 GLU A 7 15.927 2.971 -2.935 1.00 10.00 H new ATOM 114 N CYS A 8 13.583 3.808 0.365 1.00 10.00 N ATOM 115 CA CYS A 8 14.045 4.568 1.502 1.00 10.00 C ATOM 116 C CYS A 8 14.395 3.622 2.617 1.00 10.00 C ATOM 117 O CYS A 8 15.421 3.802 3.203 1.00 10.00 O ATOM 118 CB CYS A 8 12.965 5.530 1.972 1.00 10.00 C ATOM 119 SG CYS A 8 13.616 7.102 2.589 1.00 10.00 S ATOM 0 H CYS A 8 12.577 3.864 0.204 1.00 10.00 H new ATOM 0 HA CYS A 8 14.924 5.144 1.212 1.00 10.00 H new ATOM 0 HB2 CYS A 8 12.282 5.728 1.146 1.00 10.00 H new ATOM 0 HB3 CYS A 8 12.383 5.053 2.760 1.00 10.00 H new ATOM 124 N TYR A 9 13.610 2.597 2.901 1.00 10.00 N ATOM 125 CA TYR A 9 13.874 1.615 3.932 1.00 10.00 C ATOM 126 C TYR A 9 15.144 0.844 3.635 1.00 10.00 C ATOM 127 O TYR A 9 16.010 0.764 4.495 1.00 10.00 O ATOM 128 CB TYR A 9 12.690 0.653 3.945 1.00 10.00 C ATOM 129 CG TYR A 9 12.587 -0.185 5.189 1.00 10.00 C ATOM 130 CD1 TYR A 9 13.387 -1.332 5.346 1.00 10.00 C ATOM 131 CD2 TYR A 9 11.675 0.182 6.189 1.00 10.00 C ATOM 132 CE1 TYR A 9 13.267 -2.115 6.507 1.00 10.00 C ATOM 133 CE2 TYR A 9 11.569 -0.605 7.342 1.00 10.00 C ATOM 134 CZ TYR A 9 12.351 -1.746 7.514 1.00 10.00 C ATOM 135 OH TYR A 9 12.184 -2.466 8.650 1.00 10.00 O ATOM 0 H TYR A 9 12.739 2.422 2.399 1.00 10.00 H new ATOM 0 HA TYR A 9 14.003 2.109 4.895 1.00 10.00 H new ATOM 0 HB2 TYR A 9 11.770 1.226 3.830 1.00 10.00 H new ATOM 0 HB3 TYR A 9 12.764 -0.008 3.081 1.00 10.00 H new ATOM 0 HD1 TYR A 9 14.092 -1.610 4.576 1.00 10.00 H new ATOM 0 HD2 TYR A 9 11.061 1.062 6.071 1.00 10.00 H new ATOM 0 HE1 TYR A 9 13.876 -2.999 6.628 1.00 10.00 H new ATOM 0 HE2 TYR A 9 10.868 -0.323 8.113 1.00 10.00 H new ATOM 0 HH TYR A 9 11.505 -2.038 9.212 1.00 10.00 H new ATOM 145 N ASP A 10 15.253 0.292 2.423 1.00 10.00 N ATOM 146 CA ASP A 10 16.420 -0.481 2.006 1.00 10.00 C ATOM 147 C ASP A 10 17.665 0.402 2.040 1.00 10.00 C ATOM 148 O ASP A 10 18.666 0.106 2.700 1.00 10.00 O ATOM 149 CB ASP A 10 16.223 -1.002 0.573 1.00 10.00 C ATOM 150 CG ASP A 10 16.964 -2.304 0.286 1.00 10.00 C ATOM 151 OD1 ASP A 10 18.053 -2.497 0.873 1.00 10.00 O ATOM 152 OD2 ASP A 10 16.408 -3.121 -0.481 1.00 10.00 O ATOM 0 H ASP A 10 14.533 0.370 1.705 1.00 10.00 H new ATOM 0 HA ASP A 10 16.542 -1.322 2.689 1.00 10.00 H new ATOM 0 HB2 ASP A 10 15.158 -1.153 0.394 1.00 10.00 H new ATOM 0 HB3 ASP A 10 16.559 -0.240 -0.130 1.00 10.00 H new ATOM 157 N THR A 11 17.564 1.560 1.381 1.00 10.00 N ATOM 158 CA THR A 11 18.657 2.511 1.289 1.00 10.00 C ATOM 159 C THR A 11 19.008 3.054 2.658 1.00 10.00 C ATOM 160 O THR A 11 20.180 3.055 3.028 1.00 10.00 O ATOM 161 CB THR A 11 18.304 3.626 0.310 1.00 10.00 C ATOM 162 OG1 THR A 11 18.142 3.015 -0.955 1.00 10.00 O ATOM 163 CG2 THR A 11 19.422 4.608 0.047 1.00 10.00 C ATOM 0 H THR A 11 16.717 1.858 0.898 1.00 10.00 H new ATOM 0 HA THR A 11 19.541 2.001 0.906 1.00 10.00 H new ATOM 0 HB THR A 11 17.444 4.141 0.738 1.00 10.00 H new ATOM 0 HG1 THR A 11 17.194 2.818 -1.104 1.00 10.00 H new ATOM 0 HG21 THR A 11 19.082 5.365 -0.660 1.00 10.00 H new ATOM 0 HG22 THR A 11 19.712 5.088 0.982 1.00 10.00 H new ATOM 0 HG23 THR A 11 20.279 4.080 -0.371 1.00 10.00 H new ATOM 171 N CYS A 12 18.006 3.448 3.440 1.00 10.00 N ATOM 172 CA CYS A 12 18.171 3.929 4.797 1.00 10.00 C ATOM 173 C CYS A 12 18.889 2.863 5.583 1.00 10.00 C ATOM 174 O CYS A 12 19.890 3.169 6.205 1.00 10.00 O ATOM 175 CB CYS A 12 16.840 4.318 5.449 1.00 10.00 C ATOM 176 SG CYS A 12 16.931 5.159 7.034 1.00 10.00 S ATOM 0 H CYS A 12 17.033 3.439 3.133 1.00 10.00 H new ATOM 0 HA CYS A 12 18.761 4.845 4.784 1.00 10.00 H new ATOM 0 HB2 CYS A 12 16.296 4.959 4.755 1.00 10.00 H new ATOM 0 HB3 CYS A 12 16.247 3.412 5.578 1.00 10.00 H new ATOM 0 HG CYS A 12 16.753 4.299 7.992 1.00 10.00 H new ATOM 181 N HIS A 13 18.486 1.589 5.465 1.00 10.00 N ATOM 182 CA HIS A 13 19.128 0.472 6.132 1.00 10.00 C ATOM 183 C HIS A 13 20.605 0.461 5.827 1.00 10.00 C ATOM 184 O HIS A 13 21.373 0.198 6.729 1.00 10.00 O ATOM 185 CB HIS A 13 18.502 -0.856 5.726 1.00 10.00 C ATOM 186 CG HIS A 13 18.534 -1.898 6.802 1.00 10.00 C ATOM 187 ND1 HIS A 13 18.107 -1.771 8.097 1.00 10.00 N flip ATOM 188 CD2 HIS A 13 18.967 -3.185 6.609 1.00 10.00 C flip ATOM 189 CE1 HIS A 13 18.327 -2.989 8.710 1.00 10.00 C flip ATOM 190 NE2 HIS A 13 18.819 -3.820 7.779 1.00 10.00 N flip ATOM 0 H HIS A 13 17.690 1.313 4.891 1.00 10.00 H new ATOM 0 HA HIS A 13 18.983 0.598 7.205 1.00 10.00 H new ATOM 0 HB2 HIS A 13 17.467 -0.683 5.432 1.00 10.00 H new ATOM 0 HB3 HIS A 13 19.023 -1.238 4.848 1.00 10.00 H new ATOM 0 HD2 HIS A 13 19.352 -3.605 5.692 1.00 10.00 H new ATOM 0 HE1 HIS A 13 18.138 -3.228 9.746 1.00 10.00 H new ATOM 0 HE2 HIS A 13 19.049 -4.801 7.940 1.00 10.00 H new ATOM 199 N LYS A 14 21.016 0.741 4.594 1.00 10.00 N ATOM 200 CA LYS A 14 22.421 0.836 4.224 1.00 10.00 C ATOM 201 C LYS A 14 23.164 1.820 5.119 1.00 10.00 C ATOM 202 O LYS A 14 23.958 1.384 5.947 1.00 10.00 O ATOM 203 CB LYS A 14 22.534 1.210 2.747 1.00 10.00 C ATOM 204 CG LYS A 14 23.808 0.606 2.162 1.00 10.00 C ATOM 205 CD LYS A 14 24.255 1.409 0.939 1.00 10.00 C ATOM 206 CE LYS A 14 25.302 0.624 0.146 1.00 10.00 C ATOM 207 NZ LYS A 14 26.056 1.528 -0.751 1.00 10.00 N ATOM 0 H LYS A 14 20.376 0.910 3.818 1.00 10.00 H new ATOM 0 HA LYS A 14 22.895 -0.134 4.371 1.00 10.00 H new ATOM 0 HB2 LYS A 14 21.663 0.846 2.202 1.00 10.00 H new ATOM 0 HB3 LYS A 14 22.549 2.294 2.636 1.00 10.00 H new ATOM 0 HG2 LYS A 14 24.597 0.603 2.914 1.00 10.00 H new ATOM 0 HG3 LYS A 14 23.632 -0.432 1.881 1.00 10.00 H new ATOM 0 HD2 LYS A 14 23.396 1.628 0.304 1.00 10.00 H new ATOM 0 HD3 LYS A 14 24.670 2.366 1.255 1.00 10.00 H new ATOM 0 HE2 LYS A 14 25.988 0.126 0.831 1.00 10.00 H new ATOM 0 HE3 LYS A 14 24.815 -0.156 -0.439 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 26.763 0.980 -1.282 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 25.399 1.984 -1.417 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 26.537 2.257 -0.186 1.00 10.00 H new ATOM 221 N GLU A 15 22.863 3.113 4.987 1.00 10.00 N ATOM 222 CA GLU A 15 23.449 4.142 5.849 1.00 10.00 C ATOM 223 C GLU A 15 23.128 3.902 7.339 1.00 10.00 C ATOM 224 O GLU A 15 23.787 4.389 8.246 1.00 10.00 O ATOM 225 CB GLU A 15 22.948 5.529 5.422 1.00 10.00 C ATOM 226 CG GLU A 15 23.762 6.636 6.112 1.00 10.00 C ATOM 227 CD GLU A 15 22.858 7.548 6.954 1.00 10.00 C ATOM 228 OE1 GLU A 15 22.575 7.200 8.125 1.00 10.00 O ATOM 229 OE2 GLU A 15 22.432 8.585 6.397 1.00 10.00 O ATOM 0 H GLU A 15 22.214 3.474 4.288 1.00 10.00 H new ATOM 0 HA GLU A 15 24.532 4.089 5.734 1.00 10.00 H new ATOM 0 HB2 GLU A 15 23.028 5.633 4.340 1.00 10.00 H new ATOM 0 HB3 GLU A 15 21.893 5.634 5.676 1.00 10.00 H new ATOM 0 HG2 GLU A 15 24.524 6.187 6.749 1.00 10.00 H new ATOM 0 HG3 GLU A 15 24.283 7.230 5.361 1.00 10.00 H new ATOM 236 N CYS A 16 22.142 3.060 7.621 1.00 10.00 N ATOM 237 CA CYS A 16 21.760 2.715 8.955 1.00 10.00 C ATOM 238 C CYS A 16 22.729 1.699 9.504 1.00 10.00 C ATOM 239 O CYS A 16 23.438 1.985 10.448 1.00 10.00 O ATOM 240 CB CYS A 16 20.346 2.169 9.020 1.00 10.00 C ATOM 241 SG CYS A 16 19.749 2.011 10.708 1.00 10.00 S ATOM 0 H CYS A 16 21.584 2.597 6.904 1.00 10.00 H new ATOM 0 HA CYS A 16 21.785 3.623 9.558 1.00 10.00 H new ATOM 0 HB2 CYS A 16 19.680 2.827 8.462 1.00 10.00 H new ATOM 0 HB3 CYS A 16 20.313 1.194 8.533 1.00 10.00 H new ATOM 246 N SER A 17 22.739 0.471 8.982 1.00 10.00 N ATOM 247 CA SER A 17 23.637 -0.597 9.371 1.00 10.00 C ATOM 248 C SER A 17 25.070 -0.105 9.359 1.00 10.00 C ATOM 249 O SER A 17 25.858 -0.653 10.115 1.00 10.00 O ATOM 250 CB SER A 17 23.559 -1.782 8.402 1.00 10.00 C ATOM 251 OG SER A 17 23.430 -3.013 9.092 1.00 10.00 O ATOM 0 H SER A 17 22.091 0.191 8.246 1.00 10.00 H new ATOM 0 HA SER A 17 23.335 -0.914 10.369 1.00 10.00 H new ATOM 0 HB2 SER A 17 22.710 -1.649 7.732 1.00 10.00 H new ATOM 0 HB3 SER A 17 24.455 -1.804 7.781 1.00 10.00 H new ATOM 0 HG SER A 17 22.701 -3.535 8.696 1.00 10.00 H new ATOM 257 N ASP A 18 25.395 0.916 8.552 1.00 10.00 N ATOM 258 CA ASP A 18 26.692 1.590 8.567 1.00 10.00 C ATOM 259 C ASP A 18 27.090 2.040 9.973 1.00 10.00 C ATOM 260 O ASP A 18 28.235 1.889 10.395 1.00 10.00 O ATOM 261 CB ASP A 18 26.676 2.818 7.651 1.00 10.00 C ATOM 262 CG ASP A 18 27.754 3.860 7.995 1.00 10.00 C ATOM 263 OD1 ASP A 18 28.934 3.457 8.049 1.00 10.00 O ATOM 264 OD2 ASP A 18 27.399 5.043 8.175 1.00 10.00 O ATOM 0 H ASP A 18 24.750 1.299 7.861 1.00 10.00 H new ATOM 0 HA ASP A 18 27.422 0.863 8.210 1.00 10.00 H new ATOM 0 HB2 ASP A 18 26.813 2.493 6.620 1.00 10.00 H new ATOM 0 HB3 ASP A 18 25.695 3.290 7.708 1.00 10.00 H new ATOM 269 N LYS A 19 26.111 2.483 10.772 1.00 10.00 N ATOM 270 CA LYS A 19 26.323 2.838 12.156 1.00 10.00 C ATOM 271 C LYS A 19 26.860 1.671 12.972 1.00 10.00 C ATOM 272 O LYS A 19 27.271 1.873 14.119 1.00 10.00 O ATOM 273 CB LYS A 19 25.037 3.449 12.736 1.00 10.00 C ATOM 274 CG LYS A 19 25.167 4.968 12.892 1.00 10.00 C ATOM 275 CD LYS A 19 25.140 5.368 14.370 1.00 10.00 C ATOM 276 CE LYS A 19 26.459 4.991 15.059 1.00 10.00 C ATOM 277 NZ LYS A 19 26.311 3.751 15.853 1.00 10.00 N ATOM 0 H LYS A 19 25.147 2.601 10.461 1.00 10.00 H new ATOM 0 HA LYS A 19 27.102 3.598 12.211 1.00 10.00 H new ATOM 0 HB2 LYS A 19 24.195 3.218 12.083 1.00 10.00 H new ATOM 0 HB3 LYS A 19 24.822 2.998 13.705 1.00 10.00 H new ATOM 0 HG2 LYS A 19 26.097 5.306 12.436 1.00 10.00 H new ATOM 0 HG3 LYS A 19 24.354 5.463 12.362 1.00 10.00 H new ATOM 0 HD2 LYS A 19 24.972 6.441 14.458 1.00 10.00 H new ATOM 0 HD3 LYS A 19 24.308 4.873 14.871 1.00 10.00 H new ATOM 0 HE2 LYS A 19 27.238 4.855 14.309 1.00 10.00 H new ATOM 0 HE3 LYS A 19 26.779 5.806 15.708 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 27.063 3.706 16.570 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 25.383 3.748 16.323 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 26.383 2.926 15.224 1.00 10.00 H new ATOM 291 N GLY A 20 26.787 0.463 12.425 1.00 10.00 N ATOM 292 CA GLY A 20 27.240 -0.767 13.029 1.00 10.00 C ATOM 293 C GLY A 20 26.217 -1.249 14.043 1.00 10.00 C ATOM 294 O GLY A 20 26.554 -1.989 14.960 1.00 10.00 O ATOM 0 H GLY A 20 26.387 0.317 11.498 1.00 10.00 H new ATOM 0 HA2 GLY A 20 27.390 -1.526 12.261 1.00 10.00 H new ATOM 0 HA3 GLY A 20 28.203 -0.611 13.516 1.00 10.00 H new ATOM 298 N ASN A 21 24.972 -0.760 13.937 1.00 10.00 N ATOM 299 CA ASN A 21 23.899 -1.183 14.804 1.00 10.00 C ATOM 300 C ASN A 21 23.377 -2.571 14.422 1.00 10.00 C ATOM 301 O ASN A 21 23.799 -3.187 13.445 1.00 10.00 O ATOM 302 CB ASN A 21 22.775 -0.146 14.774 1.00 10.00 C ATOM 303 CG ASN A 21 22.766 0.721 16.012 1.00 10.00 C ATOM 304 OD1 ASN A 21 22.940 0.274 17.130 1.00 10.00 O ATOM 305 ND2 ASN A 21 22.557 2.002 15.818 1.00 10.00 N ATOM 0 H ASN A 21 24.697 -0.063 13.245 1.00 10.00 H new ATOM 0 HA ASN A 21 24.287 -1.259 15.820 1.00 10.00 H new ATOM 0 HB2 ASN A 21 22.888 0.484 13.892 1.00 10.00 H new ATOM 0 HB3 ASN A 21 21.816 -0.655 14.682 1.00 10.00 H new ATOM 0 HD21 ASN A 21 22.538 2.642 16.612 1.00 10.00 H new ATOM 0 HD22 ASN A 21 22.413 2.358 14.873 1.00 10.00 H new ATOM 312 N GLY A 22 22.377 -3.037 15.167 1.00 10.00 N ATOM 313 CA GLY A 22 21.728 -4.297 14.871 1.00 10.00 C ATOM 314 C GLY A 22 20.750 -4.138 13.727 1.00 10.00 C ATOM 315 O GLY A 22 19.909 -3.251 13.772 1.00 10.00 O ATOM 0 H GLY A 22 22.002 -2.553 15.983 1.00 10.00 H new ATOM 0 HA2 GLY A 22 22.477 -5.046 14.615 1.00 10.00 H new ATOM 0 HA3 GLY A 22 21.205 -4.659 15.756 1.00 10.00 H new ATOM 319 N PHE A 23 20.830 -5.013 12.730 1.00 10.00 N ATOM 320 CA PHE A 23 19.950 -5.039 11.572 1.00 10.00 C ATOM 321 C PHE A 23 18.516 -4.740 11.938 1.00 10.00 C ATOM 322 O PHE A 23 18.010 -3.728 11.483 1.00 10.00 O ATOM 323 CB PHE A 23 20.014 -6.433 10.951 1.00 10.00 C ATOM 324 CG PHE A 23 20.160 -6.444 9.458 1.00 10.00 C ATOM 325 CD1 PHE A 23 21.217 -5.739 8.853 1.00 10.00 C ATOM 326 CD2 PHE A 23 19.239 -7.159 8.671 1.00 10.00 C ATOM 327 CE1 PHE A 23 21.355 -5.753 7.454 1.00 10.00 C ATOM 328 CE2 PHE A 23 19.385 -7.174 7.272 1.00 10.00 C ATOM 329 CZ PHE A 23 20.441 -6.473 6.663 1.00 10.00 C ATOM 0 H PHE A 23 21.536 -5.749 12.707 1.00 10.00 H new ATOM 0 HA PHE A 23 20.284 -4.270 10.875 1.00 10.00 H new ATOM 0 HB2 PHE A 23 20.853 -6.974 11.389 1.00 10.00 H new ATOM 0 HB3 PHE A 23 19.109 -6.978 11.219 1.00 10.00 H new ATOM 0 HD1 PHE A 23 21.920 -5.189 9.461 1.00 10.00 H new ATOM 0 HD2 PHE A 23 18.425 -7.693 9.138 1.00 10.00 H new ATOM 0 HE1 PHE A 23 22.163 -5.211 6.986 1.00 10.00 H new ATOM 0 HE2 PHE A 23 18.684 -7.726 6.664 1.00 10.00 H new ATOM 0 HZ PHE A 23 20.550 -6.487 5.589 1.00 10.00 H new ATOM 339 N THR A 24 17.928 -5.566 12.808 1.00 10.00 N ATOM 340 CA THR A 24 16.564 -5.420 13.286 1.00 10.00 C ATOM 341 C THR A 24 16.300 -3.994 13.725 1.00 10.00 C ATOM 342 O THR A 24 15.418 -3.337 13.199 1.00 10.00 O ATOM 343 CB THR A 24 16.311 -6.410 14.427 1.00 10.00 C ATOM 344 OG1 THR A 24 15.602 -7.485 13.888 1.00 10.00 O ATOM 345 CG2 THR A 24 15.444 -5.859 15.554 1.00 10.00 C ATOM 0 H THR A 24 18.407 -6.374 13.206 1.00 10.00 H new ATOM 0 HA THR A 24 15.873 -5.644 12.473 1.00 10.00 H new ATOM 0 HB THR A 24 17.285 -6.664 14.846 1.00 10.00 H new ATOM 0 HG1 THR A 24 15.422 -8.144 14.591 1.00 10.00 H new ATOM 0 HG21 THR A 24 15.314 -6.623 16.320 1.00 10.00 H new ATOM 0 HG22 THR A 24 15.928 -4.985 15.991 1.00 10.00 H new ATOM 0 HG23 THR A 24 14.470 -5.574 15.157 1.00 10.00 H new ATOM 353 N PHE A 25 17.075 -3.502 14.689 1.00 10.00 N ATOM 354 CA PHE A 25 16.952 -2.148 15.178 1.00 10.00 C ATOM 355 C PHE A 25 17.028 -1.158 14.034 1.00 10.00 C ATOM 356 O PHE A 25 16.185 -0.282 13.941 1.00 10.00 O ATOM 357 CB PHE A 25 18.100 -1.895 16.148 1.00 10.00 C ATOM 358 CG PHE A 25 18.282 -0.442 16.513 1.00 10.00 C ATOM 359 CD1 PHE A 25 17.437 0.145 17.465 1.00 10.00 C ATOM 360 CD2 PHE A 25 19.268 0.332 15.878 1.00 10.00 C ATOM 361 CE1 PHE A 25 17.599 1.498 17.809 1.00 10.00 C ATOM 362 CE2 PHE A 25 19.418 1.687 16.217 1.00 10.00 C ATOM 363 CZ PHE A 25 18.597 2.268 17.191 1.00 10.00 C ATOM 0 H PHE A 25 17.808 -4.042 15.150 1.00 10.00 H new ATOM 0 HA PHE A 25 15.989 -2.021 15.673 1.00 10.00 H new ATOM 0 HB2 PHE A 25 17.927 -2.469 17.058 1.00 10.00 H new ATOM 0 HB3 PHE A 25 19.025 -2.267 15.707 1.00 10.00 H new ATOM 0 HD1 PHE A 25 16.662 -0.442 17.934 1.00 10.00 H new ATOM 0 HD2 PHE A 25 19.909 -0.114 15.131 1.00 10.00 H new ATOM 0 HE1 PHE A 25 16.954 1.946 18.550 1.00 10.00 H new ATOM 0 HE2 PHE A 25 20.171 2.284 15.724 1.00 10.00 H new ATOM 0 HZ PHE A 25 18.731 3.304 17.466 1.00 10.00 H new ATOM 373 N CYS A 26 18.014 -1.320 13.155 1.00 10.00 N ATOM 374 CA CYS A 26 18.147 -0.509 11.983 1.00 10.00 C ATOM 375 C CYS A 26 16.899 -0.589 11.124 1.00 10.00 C ATOM 376 O CYS A 26 16.515 0.408 10.556 1.00 10.00 O ATOM 377 CB CYS A 26 19.391 -0.917 11.197 1.00 10.00 C ATOM 378 SG CYS A 26 20.674 0.316 11.374 1.00 10.00 S ATOM 0 H CYS A 26 18.741 -2.029 13.252 1.00 10.00 H new ATOM 0 HA CYS A 26 18.265 0.530 12.290 1.00 10.00 H new ATOM 0 HB2 CYS A 26 19.753 -1.881 11.553 1.00 10.00 H new ATOM 0 HB3 CYS A 26 19.139 -1.040 10.144 1.00 10.00 H new ATOM 383 N GLU A 27 16.261 -1.747 11.037 1.00 10.00 N ATOM 384 CA GLU A 27 15.032 -1.965 10.306 1.00 10.00 C ATOM 385 C GLU A 27 13.893 -1.196 10.933 1.00 10.00 C ATOM 386 O GLU A 27 13.424 -0.248 10.324 1.00 10.00 O ATOM 387 CB GLU A 27 14.696 -3.462 10.245 1.00 10.00 C ATOM 388 CG GLU A 27 14.817 -3.994 8.822 1.00 10.00 C ATOM 389 CD GLU A 27 15.512 -5.345 8.768 1.00 10.00 C ATOM 390 OE1 GLU A 27 15.226 -6.197 9.639 1.00 10.00 O ATOM 391 OE2 GLU A 27 16.390 -5.488 7.888 1.00 10.00 O ATOM 0 H GLU A 27 16.604 -2.592 11.494 1.00 10.00 H new ATOM 0 HA GLU A 27 15.174 -1.601 9.289 1.00 10.00 H new ATOM 0 HB2 GLU A 27 15.367 -4.016 10.902 1.00 10.00 H new ATOM 0 HB3 GLU A 27 13.683 -3.626 10.613 1.00 10.00 H new ATOM 0 HG2 GLU A 27 13.823 -4.082 8.384 1.00 10.00 H new ATOM 0 HG3 GLU A 27 15.371 -3.278 8.215 1.00 10.00 H new ATOM 398 N MET A 28 13.483 -1.557 12.153 1.00 10.00 N ATOM 399 CA MET A 28 12.404 -0.879 12.861 1.00 10.00 C ATOM 400 C MET A 28 12.617 0.631 12.883 1.00 10.00 C ATOM 401 O MET A 28 11.675 1.409 12.818 1.00 10.00 O ATOM 402 CB MET A 28 12.358 -1.380 14.307 1.00 10.00 C ATOM 403 CG MET A 28 11.216 -2.364 14.519 1.00 10.00 C ATOM 404 SD MET A 28 11.579 -3.457 15.915 1.00 10.00 S ATOM 405 CE MET A 28 10.441 -4.801 15.524 1.00 10.00 C ATOM 0 H MET A 28 13.894 -2.331 12.675 1.00 10.00 H new ATOM 0 HA MET A 28 11.471 -1.096 12.341 1.00 10.00 H new ATOM 0 HB2 MET A 28 13.304 -1.859 14.558 1.00 10.00 H new ATOM 0 HB3 MET A 28 12.241 -0.533 14.983 1.00 10.00 H new ATOM 0 HG2 MET A 28 10.289 -1.821 14.705 1.00 10.00 H new ATOM 0 HG3 MET A 28 11.064 -2.955 13.616 1.00 10.00 H new ATOM 0 HE1 MET A 28 10.523 -5.579 16.283 1.00 10.00 H new ATOM 0 HE2 MET A 28 9.420 -4.419 15.504 1.00 10.00 H new ATOM 0 HE3 MET A 28 10.692 -5.218 14.548 1.00 10.00 H new ATOM 415 N LYS A 29 13.878 1.059 13.005 1.00 10.00 N ATOM 416 CA LYS A 29 14.229 2.458 12.991 1.00 10.00 C ATOM 417 C LYS A 29 14.039 3.032 11.619 1.00 10.00 C ATOM 418 O LYS A 29 13.215 3.919 11.523 1.00 10.00 O ATOM 419 CB LYS A 29 15.645 2.678 13.489 1.00 10.00 C ATOM 420 CG LYS A 29 15.801 4.083 14.065 1.00 10.00 C ATOM 421 CD LYS A 29 16.069 5.104 12.957 1.00 10.00 C ATOM 422 CE LYS A 29 16.547 6.425 13.551 1.00 10.00 C ATOM 423 NZ LYS A 29 16.665 7.450 12.486 1.00 10.00 N ATOM 0 H LYS A 29 14.676 0.433 13.116 1.00 10.00 H new ATOM 0 HA LYS A 29 13.561 2.982 13.675 1.00 10.00 H new ATOM 0 HB2 LYS A 29 15.887 1.938 14.252 1.00 10.00 H new ATOM 0 HB3 LYS A 29 16.350 2.535 12.670 1.00 10.00 H new ATOM 0 HG2 LYS A 29 14.897 4.359 14.608 1.00 10.00 H new ATOM 0 HG3 LYS A 29 16.621 4.096 14.783 1.00 10.00 H new ATOM 0 HD2 LYS A 29 16.820 4.715 12.270 1.00 10.00 H new ATOM 0 HD3 LYS A 29 15.160 5.267 12.377 1.00 10.00 H new ATOM 0 HE2 LYS A 29 15.848 6.763 14.316 1.00 10.00 H new ATOM 0 HE3 LYS A 29 17.511 6.285 14.040 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 16.991 8.346 12.901 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 17.349 7.130 11.771 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 15.737 7.594 12.038 1.00 10.00 H new ATOM 437 N CYS A 30 14.787 2.573 10.616 1.00 10.00 N ATOM 438 CA CYS A 30 14.635 2.985 9.227 1.00 10.00 C ATOM 439 C CYS A 30 13.155 2.990 8.804 1.00 10.00 C ATOM 440 O CYS A 30 12.751 3.767 7.944 1.00 10.00 O ATOM 441 CB CYS A 30 15.397 2.024 8.309 1.00 10.00 C ATOM 442 SG CYS A 30 17.177 2.155 8.249 1.00 10.00 S ATOM 0 H CYS A 30 15.531 1.889 10.753 1.00 10.00 H new ATOM 0 HA CYS A 30 15.036 3.995 9.139 1.00 10.00 H new ATOM 0 HB2 CYS A 30 15.147 1.007 8.610 1.00 10.00 H new ATOM 0 HB3 CYS A 30 15.018 2.159 7.296 1.00 10.00 H new ATOM 0 HG CYS A 30 17.513 3.161 7.497 1.00 10.00 H new ATOM 447 N ASP A 31 12.340 2.153 9.452 1.00 10.00 N ATOM 448 CA ASP A 31 10.906 2.112 9.263 1.00 10.00 C ATOM 449 C ASP A 31 10.268 3.444 9.625 1.00 10.00 C ATOM 450 O ASP A 31 9.674 4.129 8.799 1.00 10.00 O ATOM 451 CB ASP A 31 10.276 1.013 10.139 1.00 10.00 C ATOM 452 CG ASP A 31 9.010 0.404 9.540 1.00 10.00 C ATOM 453 OD1 ASP A 31 8.717 0.669 8.351 1.00 10.00 O ATOM 454 OD2 ASP A 31 8.415 -0.435 10.251 1.00 10.00 O ATOM 0 H ASP A 31 12.676 1.474 10.135 1.00 10.00 H new ATOM 0 HA ASP A 31 10.724 1.898 8.210 1.00 10.00 H new ATOM 0 HB2 ASP A 31 11.009 0.222 10.298 1.00 10.00 H new ATOM 0 HB3 ASP A 31 10.040 1.431 11.118 1.00 10.00 H new ATOM 459 N THR A 32 10.422 3.836 10.890 1.00 10.00 N ATOM 460 CA THR A 32 9.910 5.103 11.370 1.00 10.00 C ATOM 461 C THR A 32 10.738 6.270 10.850 1.00 10.00 C ATOM 462 O THR A 32 10.240 7.391 10.842 1.00 10.00 O ATOM 463 CB THR A 32 9.838 5.064 12.899 1.00 10.00 C ATOM 464 OG1 THR A 32 8.575 4.564 13.257 1.00 10.00 O ATOM 465 CG2 THR A 32 9.903 6.429 13.576 1.00 10.00 C ATOM 0 H THR A 32 10.903 3.283 11.600 1.00 10.00 H new ATOM 0 HA THR A 32 8.903 5.261 10.984 1.00 10.00 H new ATOM 0 HB THR A 32 10.693 4.467 13.216 1.00 10.00 H new ATOM 0 HG1 THR A 32 8.503 4.527 14.234 1.00 10.00 H new ATOM 0 HG21 THR A 32 9.845 6.302 14.657 1.00 10.00 H new ATOM 0 HG22 THR A 32 10.842 6.919 13.318 1.00 10.00 H new ATOM 0 HG23 THR A 32 9.068 7.043 13.238 1.00 10.00 H new ATOM 473 N ASP A 33 11.988 6.033 10.452 1.00 10.00 N ATOM 474 CA ASP A 33 12.871 7.037 9.897 1.00 10.00 C ATOM 475 C ASP A 33 12.165 7.729 8.734 1.00 10.00 C ATOM 476 O ASP A 33 11.734 8.879 8.857 1.00 10.00 O ATOM 477 CB ASP A 33 14.185 6.405 9.424 1.00 10.00 C ATOM 478 CG ASP A 33 15.129 7.371 8.705 1.00 10.00 C ATOM 479 OD1 ASP A 33 14.706 8.106 7.788 1.00 10.00 O ATOM 480 OD2 ASP A 33 16.286 7.393 9.180 1.00 10.00 O ATOM 0 H ASP A 33 12.418 5.110 10.512 1.00 10.00 H new ATOM 0 HA ASP A 33 13.112 7.769 10.668 1.00 10.00 H new ATOM 0 HB2 ASP A 33 14.703 5.985 10.286 1.00 10.00 H new ATOM 0 HB3 ASP A 33 13.955 5.576 8.755 1.00 10.00 H new ATOM 485 N CYS A 34 12.065 7.011 7.610 1.00 10.00 N ATOM 486 CA CYS A 34 11.499 7.561 6.405 1.00 10.00 C ATOM 487 C CYS A 34 9.995 7.466 6.541 1.00 10.00 C ATOM 488 O CYS A 34 9.373 6.532 6.061 1.00 10.00 O ATOM 489 CB CYS A 34 12.008 6.832 5.157 1.00 10.00 C ATOM 490 SG CYS A 34 12.084 7.886 3.679 1.00 10.00 S ATOM 0 H CYS A 34 12.375 6.043 7.525 1.00 10.00 H new ATOM 0 HA CYS A 34 11.803 8.600 6.279 1.00 10.00 H new ATOM 0 HB2 CYS A 34 13.002 6.433 5.360 1.00 10.00 H new ATOM 0 HB3 CYS A 34 11.358 5.981 4.953 1.00 10.00 H new