USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 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 1 ALA N :NH3+ -121:sc= 0.0969 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -1.06! C(o=-1.1!,f=-7.7!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 HIS : no HD1:sc= 0.533 K(o=0.53,f=-3!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -132:sc= -1.1! (180deg=-2.77!) USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= 1.45 (180deg=0.554) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.729 7.815 -8.510 1.00 0.00 N ATOM 2 CA ALA A 1 6.710 6.355 -8.320 1.00 0.00 C ATOM 3 C ALA A 1 5.286 5.880 -8.063 1.00 0.00 C ATOM 4 O ALA A 1 4.320 6.608 -8.306 1.00 0.00 O ATOM 5 CB ALA A 1 7.641 5.977 -7.176 1.00 0.00 C ATOM 0 H1 ALA A 1 7.120 8.038 -9.448 1.00 0.00 H new ATOM 0 H2 ALA A 1 5.760 8.187 -8.442 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.320 8.253 -7.775 1.00 0.00 H new ATOM 0 HA ALA A 1 7.065 5.862 -9.225 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.626 4.896 -7.037 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.656 6.298 -7.411 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.309 6.466 -6.260 1.00 0.00 H new ATOM 13 N LEU A 2 5.146 4.578 -7.816 1.00 0.00 N ATOM 14 CA LEU A 2 3.863 3.918 -7.819 1.00 0.00 C ATOM 15 C LEU A 2 4.004 2.483 -7.239 1.00 0.00 C ATOM 16 O LEU A 2 4.891 2.321 -6.370 1.00 0.00 O ATOM 17 CB LEU A 2 3.212 4.004 -9.184 1.00 0.00 C ATOM 18 CG LEU A 2 3.865 3.385 -10.397 1.00 0.00 C ATOM 19 CD1 LEU A 2 3.202 3.960 -11.653 1.00 0.00 C ATOM 20 CD2 LEU A 2 5.361 3.659 -10.445 1.00 0.00 C ATOM 0 H LEU A 2 5.929 3.958 -7.609 1.00 0.00 H new ATOM 0 HA LEU A 2 3.169 4.434 -7.156 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.221 3.560 -9.094 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.069 5.062 -9.403 1.00 0.00 H new ATOM 0 HG LEU A 2 3.733 2.304 -10.343 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.662 3.523 -12.540 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.138 3.724 -11.643 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.334 5.042 -11.671 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.788 3.195 -11.334 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.533 4.735 -10.479 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.836 3.244 -9.556 1.00 0.00 H new ATOM 32 N CYS A 3 2.891 1.759 -7.224 1.00 0.00 N ATOM 33 CA CYS A 3 2.517 0.896 -6.067 1.00 0.00 C ATOM 34 C CYS A 3 3.645 -0.089 -5.736 1.00 0.00 C ATOM 35 O CYS A 3 3.665 -1.203 -6.301 1.00 0.00 O ATOM 36 CB CYS A 3 1.157 0.304 -6.318 1.00 0.00 C ATOM 37 SG CYS A 3 0.520 -0.947 -5.141 1.00 0.00 S ATOM 0 H CYS A 3 2.220 1.740 -7.992 1.00 0.00 H new ATOM 0 HA CYS A 3 2.413 1.473 -5.148 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.439 1.124 -6.352 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.170 -0.149 -7.309 1.00 0.00 H new ATOM 42 N ASN A 4 3.912 -0.041 -4.403 1.00 0.00 N ATOM 43 CA ASN A 4 4.703 -1.067 -3.719 1.00 0.00 C ATOM 44 C ASN A 4 4.016 -1.484 -2.427 1.00 0.00 C ATOM 45 O ASN A 4 4.304 -0.956 -1.347 1.00 0.00 O ATOM 46 CB ASN A 4 6.081 -0.397 -3.424 1.00 0.00 C ATOM 47 CG ASN A 4 7.223 -1.060 -4.113 1.00 0.00 C ATOM 48 OD1 ASN A 4 8.395 -0.938 -3.691 1.00 0.00 O ATOM 49 ND2 ASN A 4 6.962 -1.682 -5.271 1.00 0.00 N ATOM 0 H ASN A 4 3.584 0.706 -3.790 1.00 0.00 H new ATOM 0 HA ASN A 4 4.817 -1.969 -4.321 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.040 0.649 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.259 -0.409 -2.349 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.726 -2.067 -5.827 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.999 -1.771 -5.597 1.00 0.00 H new ATOM 56 N CYS A 5 3.145 -2.490 -2.520 1.00 0.00 N ATOM 57 CA CYS A 5 2.707 -3.201 -1.305 1.00 0.00 C ATOM 58 C CYS A 5 3.872 -3.992 -0.729 1.00 0.00 C ATOM 59 O CYS A 5 3.828 -4.416 0.436 1.00 0.00 O ATOM 60 CB CYS A 5 1.409 -3.874 -1.449 1.00 0.00 C ATOM 61 SG CYS A 5 0.781 -4.969 -0.123 1.00 0.00 S ATOM 0 H CYS A 5 2.736 -2.827 -3.392 1.00 0.00 H new ATOM 0 HA CYS A 5 2.449 -2.487 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.660 -3.098 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.453 -4.467 -2.363 1.00 0.00 H new ATOM 66 N ASN A 6 5.015 -3.864 -1.385 1.00 0.00 N ATOM 67 CA ASN A 6 6.242 -4.503 -0.923 1.00 0.00 C ATOM 68 C ASN A 6 7.123 -3.490 -0.206 1.00 0.00 C ATOM 69 O ASN A 6 7.783 -3.841 0.793 1.00 0.00 O ATOM 70 CB ASN A 6 6.878 -5.229 -2.112 1.00 0.00 C ATOM 71 CG ASN A 6 7.331 -6.635 -1.808 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.537 -6.888 -1.624 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.435 -7.605 -2.038 1.00 0.00 N ATOM 0 H ASN A 6 5.121 -3.322 -2.242 1.00 0.00 H new ATOM 0 HA ASN A 6 6.056 -5.267 -0.168 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.159 -5.260 -2.931 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.734 -4.651 -2.461 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.734 -8.580 -2.066 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.454 -7.368 -2.185 1.00 0.00 H new ATOM 80 N ARG A 7 6.909 -2.222 -0.498 1.00 0.00 N ATOM 81 CA ARG A 7 7.112 -1.155 0.561 1.00 0.00 C ATOM 82 C ARG A 7 5.765 -1.020 1.271 1.00 0.00 C ATOM 83 O ARG A 7 4.859 -1.866 1.011 1.00 0.00 O ATOM 84 CB ARG A 7 7.486 0.105 -0.224 1.00 0.00 C ATOM 85 CG ARG A 7 8.823 0.716 0.136 1.00 0.00 C ATOM 86 CD ARG A 7 9.926 -0.312 0.001 1.00 0.00 C ATOM 87 NE ARG A 7 9.834 -1.018 -1.264 1.00 0.00 N ATOM 88 CZ ARG A 7 9.919 -2.343 -1.385 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.022 -3.135 -0.321 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.938 -2.889 -2.603 1.00 0.00 N ATOM 0 H ARG A 7 6.607 -1.877 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 7 7.881 -1.362 1.305 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.489 -0.136 -1.287 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.709 0.854 -0.070 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.028 1.567 -0.514 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.794 1.095 1.157 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.896 0.180 0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.865 -1.025 0.823 1.00 0.00 H new ATOM 0 HE ARG A 7 9.696 -0.467 -2.111 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.037 -2.731 0.616 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.086 -4.146 -0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.888 -2.294 -3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.003 -3.902 -2.707 1.00 0.00 H new ATOM 104 N ILE A 8 5.902 -0.635 2.571 1.00 0.00 N ATOM 105 CA ILE A 8 4.681 -0.515 3.387 1.00 0.00 C ATOM 106 C ILE A 8 4.733 0.766 4.194 1.00 0.00 C ATOM 107 O ILE A 8 4.524 0.830 5.402 1.00 0.00 O ATOM 108 CB ILE A 8 4.343 -1.822 4.131 1.00 0.00 C ATOM 109 CG1 ILE A 8 5.626 -2.589 4.551 1.00 0.00 C ATOM 110 CG2 ILE A 8 3.337 -1.687 5.294 1.00 0.00 C ATOM 111 CD1 ILE A 8 5.707 -4.028 3.978 1.00 0.00 C ATOM 0 H ILE A 8 6.781 -0.419 3.041 1.00 0.00 H new ATOM 0 HA ILE A 8 3.800 -0.400 2.755 1.00 0.00 H new ATOM 0 HB ILE A 8 3.808 -2.422 3.395 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.499 -2.026 4.221 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.670 -2.638 5.639 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.171 -2.664 5.747 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.736 -1.003 6.043 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.392 -1.298 4.914 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.630 -4.502 4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.853 -4.608 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.695 -3.987 2.889 1.00 0.00 H new ATOM 123 N ILE A 9 4.958 1.877 3.477 1.00 0.00 N ATOM 124 CA ILE A 9 4.386 3.174 3.909 1.00 0.00 C ATOM 125 C ILE A 9 3.669 3.768 2.671 1.00 0.00 C ATOM 126 O ILE A 9 4.381 4.157 1.721 1.00 0.00 O ATOM 127 CB ILE A 9 5.521 4.087 4.442 1.00 0.00 C ATOM 128 CG1 ILE A 9 5.007 5.523 4.707 1.00 0.00 C ATOM 129 CG2 ILE A 9 6.257 3.494 5.669 1.00 0.00 C ATOM 130 CD1 ILE A 9 6.118 6.605 4.640 1.00 0.00 C ATOM 0 H ILE A 9 5.513 1.913 2.622 1.00 0.00 H new ATOM 0 HA ILE A 9 3.671 3.068 4.725 1.00 0.00 H new ATOM 0 HB ILE A 9 6.271 4.143 3.653 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.234 5.763 3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 9 4.539 5.556 5.691 1.00 0.00 H new ATOM 0 HG21 ILE A 9 7.038 4.182 5.992 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.547 3.344 6.482 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.705 2.538 5.398 1.00 0.00 H new ATOM 0 HD11 ILE A 9 5.683 7.585 4.836 1.00 0.00 H new ATOM 0 HD12 ILE A 9 6.881 6.390 5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 9 6.571 6.600 3.649 1.00 0.00 H new ATOM 142 N ILE A 10 2.466 3.272 2.448 1.00 0.00 N ATOM 143 CA ILE A 10 1.931 3.019 1.074 1.00 0.00 C ATOM 144 C ILE A 10 1.331 4.291 0.555 1.00 0.00 C ATOM 145 O ILE A 10 1.135 5.236 1.404 1.00 0.00 O ATOM 146 CB ILE A 10 1.426 1.605 1.023 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.181 0.843 1.480 1.00 0.00 C ATOM 148 CG2 ILE A 10 1.843 0.887 -0.318 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.509 -0.642 1.891 1.00 0.00 C ATOM 0 H ILE A 10 1.816 3.026 3.194 1.00 0.00 H new ATOM 0 HA ILE A 10 2.554 2.893 0.189 1.00 0.00 H new ATOM 0 HB ILE A 10 1.842 1.629 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.270 1.361 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.557 0.842 0.678 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.460 -0.134 -0.319 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.428 1.431 -1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.930 0.867 -0.397 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.406 -1.142 2.208 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.934 -1.170 1.038 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.226 -0.642 2.712 1.00 0.00 H new ATOM 161 N PRO A 11 1.757 4.727 -0.680 1.00 0.00 N ATOM 162 CA PRO A 11 0.949 5.833 -1.261 1.00 0.00 C ATOM 163 C PRO A 11 -0.455 5.263 -1.588 1.00 0.00 C ATOM 164 O PRO A 11 -0.545 3.998 -1.645 1.00 0.00 O ATOM 165 CB PRO A 11 1.936 6.128 -2.398 1.00 0.00 C ATOM 166 CG PRO A 11 2.174 4.703 -2.895 1.00 0.00 C ATOM 167 CD PRO A 11 2.443 3.878 -1.643 1.00 0.00 C ATOM 0 HA PRO A 11 0.674 6.733 -0.711 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.511 6.775 -3.166 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.849 6.608 -2.047 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.306 4.325 -3.436 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.020 4.662 -3.582 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.022 2.874 -1.698 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.506 3.767 -1.429 1.00 0.00 H new ATOM 175 N HIS A 12 -1.496 5.971 -1.151 1.00 0.00 N ATOM 176 CA HIS A 12 -2.628 5.314 -0.422 1.00 0.00 C ATOM 177 C HIS A 12 -3.739 4.906 -1.354 1.00 0.00 C ATOM 178 O HIS A 12 -4.668 4.110 -0.970 1.00 0.00 O ATOM 179 CB HIS A 12 -2.999 6.094 0.827 1.00 0.00 C ATOM 180 CG HIS A 12 -3.121 7.585 0.617 1.00 0.00 C ATOM 181 ND1 HIS A 12 -3.085 8.192 -0.612 1.00 0.00 N ATOM 182 CD2 HIS A 12 -2.947 8.580 1.528 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.853 9.488 -0.454 1.00 0.00 C ATOM 184 NE2 HIS A 12 -2.779 9.749 0.832 1.00 0.00 N ATOM 0 H HIS A 12 -1.597 6.978 -1.275 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.308 4.351 -0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.946 5.714 1.210 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.247 5.907 1.594 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.942 8.469 2.602 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.743 10.209 -1.250 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.623 10.669 1.244 1.00 0.00 H new ATOM 193 N MET A 13 -3.359 4.793 -2.648 1.00 0.00 N ATOM 194 CA MET A 13 -3.909 3.822 -3.593 1.00 0.00 C ATOM 195 C MET A 13 -3.346 2.432 -3.282 1.00 0.00 C ATOM 196 O MET A 13 -4.064 1.555 -2.775 1.00 0.00 O ATOM 197 CB MET A 13 -3.696 4.240 -5.034 1.00 0.00 C ATOM 198 CG MET A 13 -3.752 5.728 -5.241 1.00 0.00 C ATOM 199 SD MET A 13 -5.498 6.261 -5.239 1.00 0.00 S ATOM 200 CE MET A 13 -5.275 8.051 -5.282 1.00 0.00 C ATOM 0 H MET A 13 -2.645 5.392 -3.063 1.00 0.00 H new ATOM 0 HA MET A 13 -4.991 3.782 -3.469 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.728 3.870 -5.372 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.454 3.766 -5.658 1.00 0.00 H new ATOM 0 HG2 MET A 13 -3.201 6.239 -4.452 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.278 5.995 -6.185 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.250 8.539 -5.285 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.713 8.369 -4.404 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.728 8.328 -6.183 1.00 0.00 H new ATOM 210 N CYS A 14 -2.006 2.389 -3.198 1.00 0.00 N ATOM 211 CA CYS A 14 -1.326 1.148 -2.888 1.00 0.00 C ATOM 212 C CYS A 14 -1.707 0.665 -1.497 1.00 0.00 C ATOM 213 O CYS A 14 -1.881 -0.512 -1.208 1.00 0.00 O ATOM 214 CB CYS A 14 0.210 1.272 -2.910 1.00 0.00 C ATOM 215 SG CYS A 14 1.004 -0.338 -3.274 1.00 0.00 S ATOM 0 H CYS A 14 -1.392 3.191 -3.340 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.639 0.448 -3.663 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.507 2.004 -3.661 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.561 1.643 -1.947 1.00 0.00 H new ATOM 220 N TRP A 15 -2.021 1.640 -0.606 1.00 0.00 N ATOM 221 CA TRP A 15 -2.688 1.439 0.647 1.00 0.00 C ATOM 222 C TRP A 15 -3.943 0.556 0.340 1.00 0.00 C ATOM 223 O TRP A 15 -3.900 -0.644 0.542 1.00 0.00 O ATOM 224 CB TRP A 15 -3.202 2.656 1.368 1.00 0.00 C ATOM 225 CG TRP A 15 -2.370 3.366 2.404 1.00 0.00 C ATOM 226 CD1 TRP A 15 -1.017 3.612 2.242 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.850 4.405 3.289 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.609 4.544 3.174 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.716 5.116 3.729 1.00 0.00 C ATOM 230 CE3 TRP A 15 -4.120 4.928 3.544 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.817 6.303 4.473 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -4.221 6.003 4.405 1.00 0.00 C ATOM 233 CH2 TRP A 15 -3.092 6.689 4.850 1.00 0.00 C ATOM 0 H TRP A 15 -1.794 2.620 -0.776 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.932 1.011 1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.455 3.393 0.606 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -4.134 2.367 1.854 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.381 3.148 1.503 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.358 4.768 3.409 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.998 4.503 3.081 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.946 6.884 4.737 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.197 6.320 4.741 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.215 7.540 5.503 1.00 0.00 H new ATOM 244 N LYS A 16 -5.040 1.232 -0.033 1.00 0.00 N ATOM 245 CA LYS A 16 -6.332 0.675 0.086 1.00 0.00 C ATOM 246 C LYS A 16 -6.420 -0.682 -0.656 1.00 0.00 C ATOM 247 O LYS A 16 -6.337 -1.662 0.294 1.00 0.00 O ATOM 248 CB LYS A 16 -7.461 1.581 -0.357 1.00 0.00 C ATOM 249 CG LYS A 16 -7.577 2.902 0.411 1.00 0.00 C ATOM 250 CD LYS A 16 -8.094 4.054 -0.429 1.00 0.00 C ATOM 251 CE LYS A 16 -8.020 5.380 0.214 1.00 0.00 C ATOM 252 NZ LYS A 16 -8.440 6.462 -0.683 1.00 0.00 N ATOM 0 H LYS A 16 -5.023 2.175 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.473 0.529 1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.332 1.805 -1.416 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.401 1.038 -0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.241 2.759 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.598 3.166 0.811 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.528 4.087 -1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.132 3.853 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.650 5.385 1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.998 5.563 0.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.370 7.372 -0.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.824 6.477 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.424 6.304 -0.980 1.00 0.00 H new ATOM 266 N LYS A 17 -5.343 -0.869 -1.525 1.00 0.00 N ATOM 267 CA LYS A 17 -5.308 -2.155 -2.192 1.00 0.00 C ATOM 268 C LYS A 17 -4.220 -3.177 -2.005 1.00 0.00 C ATOM 269 O LYS A 17 -4.566 -4.416 -2.016 1.00 0.00 O ATOM 270 CB LYS A 17 -5.415 -1.844 -3.676 1.00 0.00 C ATOM 271 CG LYS A 17 -6.443 -2.497 -4.512 1.00 0.00 C ATOM 272 CD LYS A 17 -7.358 -1.519 -5.270 1.00 0.00 C ATOM 273 CE LYS A 17 -8.005 -0.500 -4.436 1.00 0.00 C ATOM 274 NZ LYS A 17 -8.674 0.545 -5.225 1.00 0.00 N ATOM 0 H LYS A 17 -4.595 -0.208 -1.734 1.00 0.00 H new ATOM 0 HA LYS A 17 -6.116 -2.686 -1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.563 -0.768 -3.768 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.447 -2.072 -4.122 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.948 -3.147 -5.234 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.059 -3.135 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.770 -1.018 -6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.131 -2.092 -5.782 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.736 -0.981 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.258 -0.038 -3.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.113 1.237 -4.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.976 1.026 -5.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.407 0.113 -5.822 1.00 0.00 H new ATOM 288 N CYS A 18 -3.126 -2.863 -1.349 1.00 0.00 N ATOM 289 CA CYS A 18 -2.384 -3.713 -0.425 1.00 0.00 C ATOM 290 C CYS A 18 -3.388 -4.403 0.534 1.00 0.00 C ATOM 291 O CYS A 18 -3.520 -5.624 0.500 1.00 0.00 O ATOM 292 CB CYS A 18 -1.461 -2.831 0.456 1.00 0.00 C ATOM 293 SG CYS A 18 -0.182 -3.865 1.281 1.00 0.00 S ATOM 0 H CYS A 18 -2.695 -1.944 -1.449 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.806 -4.441 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.981 -2.069 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.055 -2.308 1.206 1.00 0.00 H new ATOM 298 N GLY A 19 -4.493 -3.615 0.725 1.00 0.00 N ATOM 299 CA GLY A 19 -5.497 -4.079 1.683 1.00 0.00 C ATOM 300 C GLY A 19 -4.952 -3.482 3.076 1.00 0.00 C ATOM 301 O GLY A 19 -3.899 -3.958 3.527 1.00 0.00 O ATOM 0 H GLY A 19 -4.686 -2.728 0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.492 -3.704 1.442 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.564 -5.167 1.706 1.00 0.00 H new ATOM 305 N LYS A 20 -5.149 -2.143 3.109 1.00 0.00 N ATOM 306 CA LYS A 20 -4.228 -1.170 3.558 1.00 0.00 C ATOM 307 C LYS A 20 -3.110 -0.928 4.479 1.00 0.00 C ATOM 308 O LYS A 20 -3.207 -0.827 5.711 1.00 0.00 O ATOM 309 CB LYS A 20 -4.812 0.242 3.140 1.00 0.00 C ATOM 310 CG LYS A 20 -5.803 0.824 4.062 1.00 0.00 C ATOM 311 CD LYS A 20 -5.324 1.075 5.490 1.00 0.00 C ATOM 312 CE LYS A 20 -5.927 2.256 6.130 1.00 0.00 C ATOM 313 NZ LYS A 20 -5.604 3.511 5.448 1.00 0.00 N ATOM 0 H LYS A 20 -6.025 -1.726 2.794 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.603 -2.056 3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.982 0.942 3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.271 0.148 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.147 1.770 3.644 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.667 0.160 4.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.544 0.196 6.095 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.240 1.193 5.482 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.010 2.133 6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.587 2.314 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.290 4.215 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.844 3.345 4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.448 3.865 4.955 1.00 0.00 H new ATOM 327 N LYS A 21 -2.055 -0.229 3.878 1.00 0.00 N ATOM 328 CA LYS A 21 -1.183 0.687 4.586 1.00 0.00 C ATOM 329 C LYS A 21 -0.131 -0.087 5.402 1.00 0.00 C ATOM 330 O LYS A 21 0.733 -0.762 4.754 1.00 0.00 O ATOM 331 CB LYS A 21 -1.937 1.729 5.374 1.00 0.00 C ATOM 332 CG LYS A 21 -1.135 2.918 5.888 1.00 0.00 C ATOM 333 CD LYS A 21 -1.989 3.929 6.648 1.00 0.00 C ATOM 334 CE LYS A 21 -1.226 4.798 7.562 1.00 0.00 C ATOM 335 NZ LYS A 21 -1.524 6.220 7.387 1.00 0.00 N ATOM 0 H LYS A 21 -1.827 -0.319 2.888 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.634 1.269 3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.744 2.109 4.748 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.401 1.238 6.229 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.340 2.558 6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.654 3.416 5.046 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.519 4.553 5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.744 3.392 7.221 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.443 4.512 8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.160 4.634 7.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.728 6.788 7.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.672 6.422 6.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.385 6.462 7.918 1.00 0.00 H new HETATM 349 N NH2 A 22 0.245 0.481 6.552 1.00 0.00 N TER 352 NH2 A 22