USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 24 ASN : amide:sc= -2.03 K(o=-5.5,f=-1.5) USER MOD Set 1.2: A 28 ASN : amide:sc= -3.45! C(o=-5.5!,f=-1.5!) USER MOD Single : A 1 HIS : no HD1:sc= -0.0681 X(o=-0.068,f=-0.00019) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.608 K(o=-0.61,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -1.48! USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -1.71! K(o=-1.7!,f=-0.68) USER MOD Single : A 17 MET CE :methyl 140:sc= -0.662 (180deg=-2.43!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 142:sc= -0.0173 (180deg=-0.84) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -13.921 16.656 -12.206 1.00 0.00 N ATOM 2 CA HIS A 1 -12.830 16.569 -13.170 1.00 0.00 C ATOM 3 C HIS A 1 -11.649 17.429 -12.733 1.00 0.00 C ATOM 4 O HIS A 1 -10.520 16.947 -12.633 1.00 0.00 O ATOM 5 CB HIS A 1 -13.309 17.006 -14.555 1.00 0.00 C ATOM 6 CG HIS A 1 -12.395 16.585 -15.665 1.00 0.00 C ATOM 7 ND1 HIS A 1 -12.333 17.239 -16.877 1.00 0.00 N ATOM 8 CD2 HIS A 1 -11.502 15.571 -15.740 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.443 16.644 -17.651 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.924 15.629 -16.985 1.00 0.00 N ATOM 0 H1 HIS A 1 -14.714 16.063 -12.524 1.00 0.00 H new ATOM 0 H2 HIS A 1 -13.591 16.324 -11.277 1.00 0.00 H new ATOM 0 H3 HIS A 1 -14.237 17.644 -12.128 1.00 0.00 H new ATOM 0 HA HIS A 1 -12.502 15.530 -13.218 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -14.301 16.591 -14.735 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -13.410 18.091 -14.570 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -11.284 14.850 -14.966 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.184 16.938 -18.657 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.210 14.992 -17.337 1.00 0.00 H new ATOM 19 N SER A 2 -11.916 18.705 -12.473 1.00 0.00 N ATOM 20 CA SER A 2 -10.874 19.633 -12.051 1.00 0.00 C ATOM 21 C SER A 2 -10.933 19.868 -10.544 1.00 0.00 C ATOM 22 O SER A 2 -10.618 20.955 -10.061 1.00 0.00 O ATOM 23 CB SER A 2 -11.017 20.965 -12.791 1.00 0.00 C ATOM 24 OG SER A 2 -10.799 20.800 -14.182 1.00 0.00 O ATOM 0 H SER A 2 -12.845 19.119 -12.547 1.00 0.00 H new ATOM 0 HA SER A 2 -9.908 19.191 -12.295 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.013 21.374 -12.622 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.304 21.686 -12.391 1.00 0.00 H new ATOM 0 HG SER A 2 -10.897 21.664 -14.633 1.00 0.00 H new ATOM 30 N ASP A 3 -11.340 18.840 -9.808 1.00 0.00 N ATOM 31 CA ASP A 3 -11.440 18.932 -8.356 1.00 0.00 C ATOM 32 C ASP A 3 -10.249 18.255 -7.685 1.00 0.00 C ATOM 33 O ASP A 3 -9.560 18.860 -6.864 1.00 0.00 O ATOM 34 CB ASP A 3 -12.744 18.294 -7.872 1.00 0.00 C ATOM 35 CG ASP A 3 -12.842 18.255 -6.360 1.00 0.00 C ATOM 36 OD1 ASP A 3 -12.557 19.288 -5.719 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.206 17.191 -5.817 1.00 0.00 O ATOM 0 H ASP A 3 -11.606 17.934 -10.193 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.437 19.987 -8.082 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.589 18.852 -8.274 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.816 17.280 -8.264 1.00 0.00 H new ATOM 42 N ALA A 4 -10.013 16.996 -8.039 1.00 0.00 N ATOM 43 CA ALA A 4 -8.905 16.237 -7.472 1.00 0.00 C ATOM 44 C ALA A 4 -8.778 14.871 -8.138 1.00 0.00 C ATOM 45 O ALA A 4 -9.579 13.970 -7.888 1.00 0.00 O ATOM 46 CB ALA A 4 -9.088 16.080 -5.970 1.00 0.00 C ATOM 0 H ALA A 4 -10.575 16.480 -8.716 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.984 16.790 -7.659 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.254 15.511 -5.559 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.121 17.064 -5.503 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.020 15.552 -5.770 1.00 0.00 H new ATOM 52 N VAL A 5 -7.766 14.724 -8.987 1.00 0.00 N ATOM 53 CA VAL A 5 -7.533 13.467 -9.688 1.00 0.00 C ATOM 54 C VAL A 5 -6.531 12.596 -8.939 1.00 0.00 C ATOM 55 O VAL A 5 -6.625 11.369 -8.953 1.00 0.00 O ATOM 56 CB VAL A 5 -7.017 13.710 -11.119 1.00 0.00 C ATOM 57 CG1 VAL A 5 -5.760 14.567 -11.095 1.00 0.00 C ATOM 58 CG2 VAL A 5 -6.756 12.386 -11.822 1.00 0.00 C ATOM 0 H VAL A 5 -7.094 15.460 -9.206 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.492 12.951 -9.738 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.784 14.247 -11.677 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.410 14.728 -12.115 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -5.984 15.528 -10.632 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -4.985 14.060 -10.521 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.392 12.576 -12.832 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.008 11.821 -11.267 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.681 11.812 -11.872 1.00 0.00 H new ATOM 68 N PHE A 6 -5.571 13.240 -8.283 1.00 0.00 N ATOM 69 CA PHE A 6 -4.549 12.525 -7.527 1.00 0.00 C ATOM 70 C PHE A 6 -5.185 11.587 -6.505 1.00 0.00 C ATOM 71 O PHE A 6 -4.570 10.614 -6.070 1.00 0.00 O ATOM 72 CB PHE A 6 -3.621 13.515 -6.819 1.00 0.00 C ATOM 73 CG PHE A 6 -2.632 12.857 -5.900 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.219 11.554 -6.123 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.117 13.542 -4.811 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.308 10.946 -5.279 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.206 12.940 -3.964 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.803 11.640 -4.197 1.00 0.00 C ATOM 0 H PHE A 6 -5.479 14.256 -8.260 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.965 11.928 -8.228 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.080 14.093 -7.568 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.224 14.220 -6.246 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.613 11.006 -6.966 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.431 14.558 -4.622 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.992 9.930 -5.466 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.810 13.486 -3.121 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.094 11.167 -3.534 1.00 0.00 H new ATOM 88 N THR A 7 -6.423 11.888 -6.125 1.00 0.00 N ATOM 89 CA THR A 7 -7.144 11.075 -5.153 1.00 0.00 C ATOM 90 C THR A 7 -7.187 9.614 -5.584 1.00 0.00 C ATOM 91 O THR A 7 -7.054 8.709 -4.759 1.00 0.00 O ATOM 92 CB THR A 7 -8.584 11.583 -4.953 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.583 12.741 -4.111 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.458 10.501 -4.337 1.00 0.00 C ATOM 0 H THR A 7 -6.947 12.689 -6.476 1.00 0.00 H new ATOM 0 HA THR A 7 -6.604 11.157 -4.209 1.00 0.00 H new ATOM 0 HB THR A 7 -8.992 11.846 -5.929 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.502 13.059 -3.990 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.470 10.882 -4.205 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.480 9.633 -4.995 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.050 10.211 -3.368 1.00 0.00 H new ATOM 102 N ASP A 8 -7.373 9.389 -6.880 1.00 0.00 N ATOM 103 CA ASP A 8 -7.432 8.036 -7.421 1.00 0.00 C ATOM 104 C ASP A 8 -6.074 7.350 -7.318 1.00 0.00 C ATOM 105 O ASP A 8 -5.981 6.193 -6.911 1.00 0.00 O ATOM 106 CB ASP A 8 -7.893 8.067 -8.879 1.00 0.00 C ATOM 107 CG ASP A 8 -8.833 9.221 -9.165 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.552 9.646 -8.236 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.849 9.701 -10.318 1.00 0.00 O ATOM 0 H ASP A 8 -7.486 10.126 -7.576 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.152 7.467 -6.833 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.022 8.141 -9.531 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.392 7.128 -9.119 1.00 0.00 H new ATOM 114 N ASN A 9 -5.022 8.072 -7.691 1.00 0.00 N ATOM 115 CA ASN A 9 -3.668 7.532 -7.643 1.00 0.00 C ATOM 116 C ASN A 9 -3.223 7.309 -6.200 1.00 0.00 C ATOM 117 O ASN A 9 -2.562 6.317 -5.890 1.00 0.00 O ATOM 118 CB ASN A 9 -2.694 8.477 -8.348 1.00 0.00 C ATOM 119 CG ASN A 9 -2.534 8.149 -9.820 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.449 8.293 -10.385 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.616 7.705 -10.448 1.00 0.00 N ATOM 0 H ASN A 9 -5.081 9.032 -8.030 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.668 6.571 -8.158 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.047 9.503 -8.243 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.721 8.423 -7.859 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.569 7.468 -11.439 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.494 7.601 -9.940 1.00 0.00 H new ATOM 128 N TYR A 10 -3.590 8.237 -5.324 1.00 0.00 N ATOM 129 CA TYR A 10 -3.227 8.143 -3.915 1.00 0.00 C ATOM 130 C TYR A 10 -3.954 6.983 -3.241 1.00 0.00 C ATOM 131 O TYR A 10 -3.352 6.201 -2.503 1.00 0.00 O ATOM 132 CB TYR A 10 -3.554 9.452 -3.194 1.00 0.00 C ATOM 133 CG TYR A 10 -4.012 9.258 -1.766 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.130 8.818 -0.787 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.326 9.516 -1.396 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.544 8.639 0.519 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.749 9.341 -0.093 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.854 8.903 0.861 1.00 0.00 C ATOM 139 OH TYR A 10 -5.271 8.726 2.161 1.00 0.00 O ATOM 0 H TYR A 10 -4.138 9.063 -5.564 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.154 7.960 -3.854 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.671 10.091 -3.200 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.332 9.978 -3.748 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.103 8.612 -1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.029 9.859 -2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.846 8.294 1.268 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.774 9.546 0.177 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.221 8.957 2.234 1.00 0.00 H new ATOM 149 N THR A 11 -5.253 6.876 -3.501 1.00 0.00 N ATOM 150 CA THR A 11 -6.064 5.813 -2.921 1.00 0.00 C ATOM 151 C THR A 11 -5.634 4.447 -3.442 1.00 0.00 C ATOM 152 O THR A 11 -5.506 3.492 -2.676 1.00 0.00 O ATOM 153 CB THR A 11 -7.560 6.018 -3.225 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.353 5.528 -2.138 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.954 5.303 -4.509 1.00 0.00 C ATOM 0 H THR A 11 -5.766 7.513 -4.110 1.00 0.00 H new ATOM 0 HA THR A 11 -5.911 5.852 -1.842 1.00 0.00 H new ATOM 0 HB THR A 11 -7.739 7.086 -3.352 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.303 5.664 -2.339 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.015 5.462 -4.703 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.370 5.699 -5.340 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.760 4.235 -4.405 1.00 0.00 H new ATOM 163 N ARG A 12 -5.411 4.360 -4.750 1.00 0.00 N ATOM 164 CA ARG A 12 -4.995 3.110 -5.373 1.00 0.00 C ATOM 165 C ARG A 12 -3.542 2.790 -5.034 1.00 0.00 C ATOM 166 O ARG A 12 -3.183 1.631 -4.822 1.00 0.00 O ATOM 167 CB ARG A 12 -5.171 3.189 -6.891 1.00 0.00 C ATOM 168 CG ARG A 12 -4.298 4.244 -7.551 1.00 0.00 C ATOM 169 CD ARG A 12 -2.963 3.665 -7.993 1.00 0.00 C ATOM 170 NE ARG A 12 -2.435 4.346 -9.172 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.801 4.055 -10.415 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.693 3.101 -10.640 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.275 4.720 -11.436 1.00 0.00 N ATOM 0 H ARG A 12 -5.512 5.141 -5.398 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.625 2.311 -4.982 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.942 2.216 -7.326 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.216 3.401 -7.117 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.818 4.661 -8.413 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.127 5.065 -6.854 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.245 3.744 -7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.082 2.604 -8.210 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.747 5.086 -9.033 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.100 2.589 -9.858 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.973 2.879 -11.596 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.589 5.455 -11.266 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.557 4.496 -12.390 1.00 0.00 H new ATOM 187 N LEU A 13 -2.710 3.825 -4.985 1.00 0.00 N ATOM 188 CA LEU A 13 -1.296 3.655 -4.672 1.00 0.00 C ATOM 189 C LEU A 13 -1.108 3.205 -3.227 1.00 0.00 C ATOM 190 O LEU A 13 -0.177 2.463 -2.913 1.00 0.00 O ATOM 191 CB LEU A 13 -0.539 4.962 -4.913 1.00 0.00 C ATOM 192 CG LEU A 13 0.950 4.950 -4.567 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.149 5.049 -3.063 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.614 3.694 -5.113 1.00 0.00 C ATOM 0 H LEU A 13 -2.991 4.790 -5.158 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.895 2.883 -5.329 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.645 5.231 -5.964 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.020 5.749 -4.332 1.00 0.00 H new ATOM 0 HG LEU A 13 1.419 5.817 -5.033 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.215 5.039 -2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.709 5.977 -2.698 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.666 4.202 -2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.674 3.702 -4.857 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.142 2.814 -4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.502 3.665 -6.197 1.00 0.00 H new ATOM 206 N ARG A 14 -2.000 3.657 -2.351 1.00 0.00 N ATOM 207 CA ARG A 14 -1.933 3.299 -0.939 1.00 0.00 C ATOM 208 C ARG A 14 -1.974 1.785 -0.759 1.00 0.00 C ATOM 209 O ARG A 14 -1.324 1.236 0.132 1.00 0.00 O ATOM 210 CB ARG A 14 -3.087 3.947 -0.172 1.00 0.00 C ATOM 211 CG ARG A 14 -2.746 5.311 0.405 1.00 0.00 C ATOM 212 CD ARG A 14 -3.768 5.748 1.443 1.00 0.00 C ATOM 213 NE ARG A 14 -4.990 6.258 0.827 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.163 6.301 1.449 1.00 0.00 C ATOM 215 NH1 ARG A 14 -6.272 5.868 2.697 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.231 6.778 0.822 1.00 0.00 N ATOM 0 H ARG A 14 -2.777 4.271 -2.594 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.988 3.669 -0.541 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.944 4.048 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.390 3.285 0.639 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.756 5.278 0.859 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.704 6.047 -0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.012 4.904 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.333 6.520 2.078 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.940 6.600 -0.133 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.454 5.500 3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.174 5.902 3.172 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.152 7.112 -0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.131 6.811 1.301 1.00 0.00 H new ATOM 230 N LYS A 15 -2.744 1.114 -1.609 1.00 0.00 N ATOM 231 CA LYS A 15 -2.870 -0.337 -1.546 1.00 0.00 C ATOM 232 C LYS A 15 -1.556 -1.015 -1.921 1.00 0.00 C ATOM 233 O LYS A 15 -1.186 -2.034 -1.339 1.00 0.00 O ATOM 234 CB LYS A 15 -3.987 -0.814 -2.478 1.00 0.00 C ATOM 235 CG LYS A 15 -3.511 -1.127 -3.886 1.00 0.00 C ATOM 236 CD LYS A 15 -4.642 -1.017 -4.894 1.00 0.00 C ATOM 237 CE LYS A 15 -4.352 -1.827 -6.148 1.00 0.00 C ATOM 238 NZ LYS A 15 -5.596 -2.148 -6.901 1.00 0.00 N ATOM 0 H LYS A 15 -3.291 1.553 -2.350 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.119 -0.610 -0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.448 -1.705 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.760 -0.047 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.709 -0.441 -4.161 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.093 -2.133 -3.915 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.570 -1.366 -4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.792 0.029 -5.162 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.672 -1.269 -6.791 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.845 -2.752 -5.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.356 -2.701 -7.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.235 -2.702 -6.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.067 -1.266 -7.185 1.00 0.00 H new ATOM 252 N GLN A 16 -0.857 -0.442 -2.895 1.00 0.00 N ATOM 253 CA GLN A 16 0.416 -0.991 -3.345 1.00 0.00 C ATOM 254 C GLN A 16 1.428 -1.027 -2.205 1.00 0.00 C ATOM 255 O GLN A 16 2.195 -1.980 -2.072 1.00 0.00 O ATOM 256 CB GLN A 16 0.969 -0.165 -4.508 1.00 0.00 C ATOM 257 CG GLN A 16 0.163 -0.303 -5.790 1.00 0.00 C ATOM 258 CD GLN A 16 0.154 -1.722 -6.324 1.00 0.00 C ATOM 259 OE1 GLN A 16 0.868 -2.044 -7.274 1.00 0.00 O ATOM 260 NE2 GLN A 16 -0.656 -2.579 -5.715 1.00 0.00 N ATOM 0 H GLN A 16 -1.151 0.402 -3.387 1.00 0.00 H new ATOM 0 HA GLN A 16 0.242 -2.012 -3.684 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.996 0.885 -4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.998 -0.468 -4.701 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.862 0.019 -5.606 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.575 0.364 -6.547 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.230 -2.269 -4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.704 -3.548 -6.031 1.00 0.00 H new ATOM 269 N MET A 17 1.425 0.019 -1.385 1.00 0.00 N ATOM 270 CA MET A 17 2.343 0.106 -0.255 1.00 0.00 C ATOM 271 C MET A 17 2.220 -1.121 0.642 1.00 0.00 C ATOM 272 O MET A 17 3.195 -1.553 1.256 1.00 0.00 O ATOM 273 CB MET A 17 2.069 1.374 0.556 1.00 0.00 C ATOM 274 CG MET A 17 2.332 2.657 -0.215 1.00 0.00 C ATOM 275 SD MET A 17 2.529 4.088 0.864 1.00 0.00 S ATOM 276 CE MET A 17 0.846 4.320 1.430 1.00 0.00 C ATOM 0 H MET A 17 0.798 0.817 -1.482 1.00 0.00 H new ATOM 0 HA MET A 17 3.359 0.147 -0.648 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.031 1.366 0.888 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.690 1.364 1.452 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.231 2.536 -0.819 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.507 2.838 -0.904 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.851 4.582 2.488 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.378 5.122 0.860 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.284 3.397 1.287 1.00 0.00 H new ATOM 286 N ALA A 18 1.015 -1.679 0.712 1.00 0.00 N ATOM 287 CA ALA A 18 0.766 -2.858 1.532 1.00 0.00 C ATOM 288 C ALA A 18 1.795 -3.948 1.254 1.00 0.00 C ATOM 289 O ALA A 18 2.212 -4.669 2.161 1.00 0.00 O ATOM 290 CB ALA A 18 -0.641 -3.383 1.288 1.00 0.00 C ATOM 0 H ALA A 18 0.197 -1.333 0.211 1.00 0.00 H new ATOM 0 HA ALA A 18 0.857 -2.568 2.579 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.813 -4.264 1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.367 -2.611 1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.752 -3.651 0.237 1.00 0.00 H new ATOM 296 N VAL A 19 2.200 -4.065 -0.007 1.00 0.00 N ATOM 297 CA VAL A 19 3.181 -5.068 -0.405 1.00 0.00 C ATOM 298 C VAL A 19 4.531 -4.808 0.255 1.00 0.00 C ATOM 299 O VAL A 19 5.156 -5.721 0.795 1.00 0.00 O ATOM 300 CB VAL A 19 3.366 -5.096 -1.934 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.775 -5.542 -2.293 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.330 -6.005 -2.578 1.00 0.00 C ATOM 0 H VAL A 19 1.864 -3.478 -0.770 1.00 0.00 H new ATOM 0 HA VAL A 19 2.799 -6.034 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 19 3.221 -4.087 -2.319 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.887 -5.556 -3.377 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.497 -4.848 -1.862 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.952 -6.542 -1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.475 -6.013 -3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.442 -7.017 -2.189 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.330 -5.637 -2.349 1.00 0.00 H new ATOM 312 N LYS A 20 4.975 -3.557 0.207 1.00 0.00 N ATOM 313 CA LYS A 20 6.251 -3.175 0.802 1.00 0.00 C ATOM 314 C LYS A 20 6.317 -3.596 2.266 1.00 0.00 C ATOM 315 O LYS A 20 7.387 -3.917 2.783 1.00 0.00 O ATOM 316 CB LYS A 20 6.458 -1.663 0.685 1.00 0.00 C ATOM 317 CG LYS A 20 5.941 -0.884 1.882 1.00 0.00 C ATOM 318 CD LYS A 20 5.474 0.506 1.483 1.00 0.00 C ATOM 319 CE LYS A 20 6.633 1.488 1.421 1.00 0.00 C ATOM 320 NZ LYS A 20 6.202 2.876 1.743 1.00 0.00 N ATOM 0 H LYS A 20 4.471 -2.790 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 20 7.045 -3.688 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.522 -1.459 0.561 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.958 -1.305 -0.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.116 -1.428 2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.728 -0.803 2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.982 0.461 0.511 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.733 0.861 2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.410 1.178 2.120 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.074 1.467 0.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.021 3.515 1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.479 3.182 1.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.804 2.902 2.704 1.00 0.00 H new ATOM 334 N LYS A 21 5.166 -3.595 2.930 1.00 0.00 N ATOM 335 CA LYS A 21 5.091 -3.979 4.334 1.00 0.00 C ATOM 336 C LYS A 21 5.485 -5.441 4.519 1.00 0.00 C ATOM 337 O LYS A 21 6.359 -5.762 5.325 1.00 0.00 O ATOM 338 CB LYS A 21 3.678 -3.749 4.873 1.00 0.00 C ATOM 339 CG LYS A 21 3.470 -2.365 5.463 1.00 0.00 C ATOM 340 CD LYS A 21 4.261 -2.181 6.747 1.00 0.00 C ATOM 341 CE LYS A 21 3.451 -2.599 7.965 1.00 0.00 C ATOM 342 NZ LYS A 21 3.628 -4.045 8.278 1.00 0.00 N ATOM 0 H LYS A 21 4.271 -3.332 2.517 1.00 0.00 H new ATOM 0 HA LYS A 21 5.791 -3.358 4.892 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.961 -3.902 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.463 -4.496 5.637 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.772 -1.610 4.737 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.410 -2.209 5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.177 -2.769 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.557 -1.137 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.753 -2.001 8.825 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.396 -2.392 7.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.657 -4.176 9.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.832 -4.586 7.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.518 -4.384 7.861 1.00 0.00 H new ATOM 356 N TYR A 22 4.836 -6.324 3.768 1.00 0.00 N ATOM 357 CA TYR A 22 5.119 -7.752 3.850 1.00 0.00 C ATOM 358 C TYR A 22 6.460 -8.080 3.201 1.00 0.00 C ATOM 359 O TYR A 22 7.304 -8.750 3.798 1.00 0.00 O ATOM 360 CB TYR A 22 4.004 -8.553 3.176 1.00 0.00 C ATOM 361 CG TYR A 22 4.289 -8.889 1.729 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.340 -9.732 1.386 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.510 -8.365 0.706 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.605 -10.041 0.066 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.767 -8.670 -0.616 1.00 0.00 C ATOM 366 CZ TYR A 22 4.816 -9.509 -0.931 1.00 0.00 C ATOM 367 OH TYR A 22 5.076 -9.814 -2.247 1.00 0.00 O ATOM 0 H TYR A 22 4.110 -6.076 3.096 1.00 0.00 H new ATOM 0 HA TYR A 22 5.169 -8.027 4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.846 -9.478 3.731 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.075 -7.985 3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 22 5.960 -10.152 2.164 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.688 -7.707 0.949 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.426 -10.696 -0.184 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.150 -8.254 -1.399 1.00 0.00 H new ATOM 0 HH TYR A 22 4.427 -9.358 -2.823 1.00 0.00 H new ATOM 377 N LEU A 23 6.650 -7.604 1.976 1.00 0.00 N ATOM 378 CA LEU A 23 7.888 -7.845 1.245 1.00 0.00 C ATOM 379 C LEU A 23 9.099 -7.413 2.066 1.00 0.00 C ATOM 380 O LEU A 23 10.168 -8.016 1.978 1.00 0.00 O ATOM 381 CB LEU A 23 7.870 -7.096 -0.089 1.00 0.00 C ATOM 382 CG LEU A 23 9.093 -6.228 -0.389 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.058 -5.735 -1.827 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.164 -5.055 0.578 1.00 0.00 C ATOM 0 H LEU A 23 5.962 -7.048 1.468 1.00 0.00 H new ATOM 0 HA LEU A 23 7.965 -8.915 1.054 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.762 -7.826 -0.891 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.984 -6.461 -0.114 1.00 0.00 H new ATOM 0 HG LEU A 23 9.988 -6.836 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.936 -5.119 -2.022 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.056 -6.589 -2.504 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.157 -5.143 -1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.040 -4.448 0.350 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.265 -4.446 0.478 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.238 -5.429 1.599 1.00 0.00 H new ATOM 396 N ASN A 24 8.922 -6.367 2.867 1.00 0.00 N ATOM 397 CA ASN A 24 9.999 -5.856 3.706 1.00 0.00 C ATOM 398 C ASN A 24 10.283 -6.806 4.866 1.00 0.00 C ATOM 399 O ASN A 24 11.424 -6.937 5.309 1.00 0.00 O ATOM 400 CB ASN A 24 9.640 -4.469 4.244 1.00 0.00 C ATOM 401 CG ASN A 24 10.709 -3.912 5.165 1.00 0.00 C ATOM 402 OD1 ASN A 24 10.445 -3.608 6.328 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.924 -3.776 4.647 1.00 0.00 N ATOM 0 H ASN A 24 8.043 -5.857 2.952 1.00 0.00 H new ATOM 0 HA ASN A 24 10.898 -5.780 3.094 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.492 -3.785 3.408 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.694 -4.525 4.782 1.00 0.00 H new ATOM 0 HD21 ASN A 24 12.684 -3.407 5.219 1.00 0.00 H new ATOM 0 HD22 ASN A 24 12.098 -4.041 3.677 1.00 0.00 H new ATOM 410 N SER A 25 9.237 -7.467 5.352 1.00 0.00 N ATOM 411 CA SER A 25 9.373 -8.403 6.461 1.00 0.00 C ATOM 412 C SER A 25 9.956 -9.730 5.985 1.00 0.00 C ATOM 413 O SER A 25 10.560 -10.470 6.763 1.00 0.00 O ATOM 414 CB SER A 25 8.016 -8.639 7.126 1.00 0.00 C ATOM 415 OG SER A 25 8.169 -9.236 8.402 1.00 0.00 O ATOM 0 H SER A 25 8.286 -7.371 4.995 1.00 0.00 H new ATOM 0 HA SER A 25 10.056 -7.967 7.190 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.487 -7.691 7.226 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.404 -9.281 6.492 1.00 0.00 H new ATOM 0 HG SER A 25 7.287 -9.375 8.806 1.00 0.00 H new ATOM 421 N ILE A 26 9.771 -10.023 4.703 1.00 0.00 N ATOM 422 CA ILE A 26 10.280 -11.260 4.122 1.00 0.00 C ATOM 423 C ILE A 26 11.398 -10.979 3.124 1.00 0.00 C ATOM 424 O ILE A 26 12.505 -11.506 3.251 1.00 0.00 O ATOM 425 CB ILE A 26 9.163 -12.050 3.414 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.738 -12.853 2.246 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.072 -11.107 2.929 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.740 -12.097 0.936 1.00 0.00 C ATOM 0 H ILE A 26 9.273 -9.422 4.047 1.00 0.00 H new ATOM 0 HA ILE A 26 10.672 -11.858 4.945 1.00 0.00 H new ATOM 0 HB ILE A 26 8.723 -12.746 4.128 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.759 -13.149 2.487 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.160 -13.769 2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.290 -11.681 2.431 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.646 -10.575 3.780 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.497 -10.389 2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.161 -12.727 0.153 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.718 -11.824 0.672 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.342 -11.194 1.038 1.00 0.00 H new ATOM 440 N LEU A 27 11.104 -10.146 2.133 1.00 0.00 N ATOM 441 CA LEU A 27 12.086 -9.793 1.113 1.00 0.00 C ATOM 442 C LEU A 27 13.270 -9.054 1.730 1.00 0.00 C ATOM 443 O LEU A 27 14.388 -9.118 1.220 1.00 0.00 O ATOM 444 CB LEU A 27 11.438 -8.927 0.031 1.00 0.00 C ATOM 445 CG LEU A 27 11.976 -9.113 -1.388 1.00 0.00 C ATOM 446 CD1 LEU A 27 12.164 -10.589 -1.699 1.00 0.00 C ATOM 447 CD2 LEU A 27 11.042 -8.467 -2.401 1.00 0.00 C ATOM 0 H LEU A 27 10.194 -9.702 2.013 1.00 0.00 H new ATOM 0 HA LEU A 27 12.452 -10.715 0.661 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.368 -9.132 0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.560 -7.880 0.310 1.00 0.00 H new ATOM 0 HG LEU A 27 12.947 -8.623 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.547 -10.701 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.873 -11.022 -0.993 1.00 0.00 H new ATOM 0 HD13 LEU A 27 11.207 -11.104 -1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.440 -8.609 -3.406 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.057 -8.928 -2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 27 10.959 -7.401 -2.191 1.00 0.00 H new ATOM 459 N ASN A 28 13.016 -8.356 2.832 1.00 0.00 N ATOM 460 CA ASN A 28 14.061 -7.606 3.520 1.00 0.00 C ATOM 461 C ASN A 28 14.244 -8.113 4.947 1.00 0.00 C ATOM 462 O ASN A 28 14.967 -7.513 5.742 1.00 0.00 O ATOM 463 CB ASN A 28 13.722 -6.115 3.536 1.00 0.00 C ATOM 464 CG ASN A 28 14.578 -5.337 4.516 1.00 0.00 C ATOM 465 OD1 ASN A 28 15.671 -4.882 4.177 1.00 0.00 O ATOM 466 ND2 ASN A 28 14.085 -5.182 5.739 1.00 0.00 N ATOM 0 H ASN A 28 12.096 -8.294 3.268 1.00 0.00 H new ATOM 0 HA ASN A 28 14.995 -7.753 2.978 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.856 -5.704 2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.671 -5.987 3.795 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.617 -4.669 6.442 1.00 0.00 H new ATOM 0 HD22 ASN A 28 13.175 -5.576 5.976 1.00 0.00 H new ATOM 473 N GLY A 29 13.583 -9.223 5.265 1.00 0.00 N ATOM 474 CA GLY A 29 13.687 -9.792 6.596 1.00 0.00 C ATOM 475 C GLY A 29 14.692 -10.924 6.666 1.00 0.00 C ATOM 476 O GLY A 29 15.898 -10.688 6.737 1.00 0.00 O ATOM 0 H GLY A 29 12.978 -9.737 4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.974 -9.011 7.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.709 -10.159 6.908 1.00 0.00 H new TER 480 GLY A 29