USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 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 20 LYS NZ :NH3+ -154:sc= -1.15! (180deg=-3.69!) USER MOD Set 1.2: A 24 ASN : amide:sc= -2.83 K(o=-4,f=-24!) USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -0.0909 X(o=-0.091,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 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 :FLIP amide:sc= -0.238 F(o=-1,f=-0.24) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN :FLIP amide:sc= -1.66! C(o=-2.5!,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.090 21.171 -8.347 1.00 0.00 N ATOM 2 CA HIS A 1 -0.195 20.539 -8.069 1.00 0.00 C ATOM 3 C HIS A 1 -1.346 21.406 -8.570 1.00 0.00 C ATOM 4 O HIS A 1 -1.545 22.525 -8.097 1.00 0.00 O ATOM 5 CB HIS A 1 -0.348 20.285 -6.569 1.00 0.00 C ATOM 6 CG HIS A 1 0.255 18.992 -6.116 1.00 0.00 C ATOM 7 ND1 HIS A 1 -0.477 17.988 -5.518 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.530 18.540 -6.177 1.00 0.00 C ATOM 9 CE1 HIS A 1 0.321 16.975 -5.230 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.544 17.285 -5.620 1.00 0.00 N ATOM 0 H1 HIS A 1 1.858 20.564 -7.998 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.195 21.307 -9.373 1.00 0.00 H new ATOM 0 H3 HIS A 1 1.134 22.094 -7.869 1.00 0.00 H new ATOM 0 HA HIS A 1 -0.225 19.586 -8.596 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.116 21.105 -6.021 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.408 20.291 -6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 1 2.378 19.068 -6.587 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.024 16.051 -4.756 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.366 16.689 -5.523 1.00 0.00 H new ATOM 19 N SER A 2 -2.100 20.883 -9.531 1.00 0.00 N ATOM 20 CA SER A 2 -3.228 21.611 -10.100 1.00 0.00 C ATOM 21 C SER A 2 -4.509 20.786 -10.008 1.00 0.00 C ATOM 22 O SER A 2 -5.455 21.163 -9.317 1.00 0.00 O ATOM 23 CB SER A 2 -2.945 21.973 -11.559 1.00 0.00 C ATOM 24 OG SER A 2 -3.775 23.038 -11.990 1.00 0.00 O ATOM 0 H SER A 2 -1.950 19.957 -9.932 1.00 0.00 H new ATOM 0 HA SER A 2 -3.364 22.527 -9.526 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.898 22.255 -11.670 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.109 21.101 -12.192 1.00 0.00 H new ATOM 0 HG SER A 2 -3.574 23.252 -12.925 1.00 0.00 H new ATOM 30 N ASP A 3 -4.531 19.659 -10.711 1.00 0.00 N ATOM 31 CA ASP A 3 -5.694 18.779 -10.709 1.00 0.00 C ATOM 32 C ASP A 3 -5.664 17.842 -9.506 1.00 0.00 C ATOM 33 O ASP A 3 -4.601 17.553 -8.958 1.00 0.00 O ATOM 34 CB ASP A 3 -5.747 17.966 -12.003 1.00 0.00 C ATOM 35 CG ASP A 3 -5.357 18.786 -13.218 1.00 0.00 C ATOM 36 OD1 ASP A 3 -6.220 19.526 -13.736 1.00 0.00 O ATOM 37 OD2 ASP A 3 -4.190 18.686 -13.652 1.00 0.00 O ATOM 0 H ASP A 3 -3.757 19.333 -11.290 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.588 19.399 -10.642 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.080 17.108 -11.918 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -6.754 17.573 -12.141 1.00 0.00 H new ATOM 42 N ALA A 4 -6.839 17.371 -9.100 1.00 0.00 N ATOM 43 CA ALA A 4 -6.948 16.466 -7.963 1.00 0.00 C ATOM 44 C ALA A 4 -6.934 15.010 -8.417 1.00 0.00 C ATOM 45 O ALA A 4 -7.339 14.114 -7.675 1.00 0.00 O ATOM 46 CB ALA A 4 -8.213 16.762 -7.171 1.00 0.00 C ATOM 0 H ALA A 4 -7.729 17.602 -9.542 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.084 16.627 -7.319 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.281 16.078 -6.325 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.182 17.789 -6.806 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.084 16.631 -7.814 1.00 0.00 H new ATOM 52 N VAL A 5 -6.466 14.781 -9.640 1.00 0.00 N ATOM 53 CA VAL A 5 -6.400 13.433 -10.192 1.00 0.00 C ATOM 54 C VAL A 5 -5.513 12.533 -9.339 1.00 0.00 C ATOM 55 O VAL A 5 -5.688 11.314 -9.314 1.00 0.00 O ATOM 56 CB VAL A 5 -5.864 13.444 -11.636 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.491 14.097 -11.691 1.00 0.00 C ATOM 58 CG2 VAL A 5 -5.813 12.031 -12.196 1.00 0.00 C ATOM 0 H VAL A 5 -6.127 15.511 -10.267 1.00 0.00 H new ATOM 0 HA VAL A 5 -7.417 13.041 -10.193 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.545 14.031 -12.253 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.128 14.096 -12.719 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.562 15.124 -11.333 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.798 13.540 -11.061 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.432 12.058 -13.217 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.155 11.419 -11.579 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.815 11.602 -12.194 1.00 0.00 H new ATOM 68 N PHE A 6 -4.560 13.140 -8.640 1.00 0.00 N ATOM 69 CA PHE A 6 -3.644 12.394 -7.786 1.00 0.00 C ATOM 70 C PHE A 6 -4.412 11.544 -6.777 1.00 0.00 C ATOM 71 O PHE A 6 -3.895 10.553 -6.261 1.00 0.00 O ATOM 72 CB PHE A 6 -2.703 13.351 -7.051 1.00 0.00 C ATOM 73 CG PHE A 6 -1.823 12.670 -6.043 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.486 11.334 -6.188 1.00 0.00 C ATOM 75 CD2 PHE A 6 -1.332 13.366 -4.950 1.00 0.00 C ATOM 76 CE1 PHE A 6 -0.675 10.704 -5.263 1.00 0.00 C ATOM 77 CE2 PHE A 6 -0.521 12.742 -4.021 1.00 0.00 C ATOM 78 CZ PHE A 6 -0.193 11.409 -4.177 1.00 0.00 C ATOM 0 H PHE A 6 -4.402 14.148 -8.648 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.054 11.732 -8.420 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.076 13.864 -7.781 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.295 14.115 -6.547 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.862 10.778 -7.034 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.586 14.408 -4.823 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.419 9.662 -5.389 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.144 13.296 -3.174 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.439 10.919 -3.451 1.00 0.00 H new ATOM 88 N THR A 7 -5.651 11.940 -6.501 1.00 0.00 N ATOM 89 CA THR A 7 -6.491 11.217 -5.553 1.00 0.00 C ATOM 90 C THR A 7 -6.600 9.744 -5.929 1.00 0.00 C ATOM 91 O THR A 7 -6.585 8.870 -5.061 1.00 0.00 O ATOM 92 CB THR A 7 -7.905 11.823 -5.481 1.00 0.00 C ATOM 93 OG1 THR A 7 -7.882 13.030 -4.711 1.00 0.00 O ATOM 94 CG2 THR A 7 -8.884 10.838 -4.859 1.00 0.00 C ATOM 0 H THR A 7 -6.095 12.757 -6.920 1.00 0.00 H new ATOM 0 HA THR A 7 -6.016 11.306 -4.576 1.00 0.00 H new ATOM 0 HB THR A 7 -8.233 12.046 -6.496 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.784 13.410 -4.671 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.876 11.288 -4.818 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.921 9.931 -5.463 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.557 10.589 -3.850 1.00 0.00 H new ATOM 102 N ASP A 8 -6.709 9.475 -7.225 1.00 0.00 N ATOM 103 CA ASP A 8 -6.819 8.105 -7.715 1.00 0.00 C ATOM 104 C ASP A 8 -5.520 7.340 -7.484 1.00 0.00 C ATOM 105 O ASP A 8 -5.534 6.198 -7.027 1.00 0.00 O ATOM 106 CB ASP A 8 -7.172 8.101 -9.203 1.00 0.00 C ATOM 107 CG ASP A 8 -7.990 9.311 -9.608 1.00 0.00 C ATOM 108 OD1 ASP A 8 -9.091 9.497 -9.048 1.00 0.00 O ATOM 109 OD2 ASP A 8 -7.529 10.072 -10.485 1.00 0.00 O ATOM 0 H ASP A 8 -6.724 10.187 -7.956 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.615 7.608 -7.160 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.255 8.073 -9.791 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.729 7.194 -9.439 1.00 0.00 H new ATOM 114 N ASN A 9 -4.399 7.977 -7.805 1.00 0.00 N ATOM 115 CA ASN A 9 -3.091 7.355 -7.635 1.00 0.00 C ATOM 116 C ASN A 9 -2.765 7.169 -6.156 1.00 0.00 C ATOM 117 O ASN A 9 -2.194 6.153 -5.758 1.00 0.00 O ATOM 118 CB ASN A 9 -2.008 8.204 -8.304 1.00 0.00 C ATOM 119 CG ASN A 9 -1.754 7.790 -9.741 1.00 0.00 C ATOM 120 OD1 ASN A 9 -0.616 7.533 -10.133 1.00 0.00 O ATOM 121 ND2 ASN A 9 -2.817 7.723 -10.534 1.00 0.00 N ATOM 0 H ASN A 9 -4.370 8.923 -8.184 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.119 6.374 -8.109 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.304 9.253 -8.278 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.082 8.120 -7.736 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.708 7.450 -11.511 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.742 7.945 -10.166 1.00 0.00 H new ATOM 128 N TYR A 10 -3.133 8.156 -5.347 1.00 0.00 N ATOM 129 CA TYR A 10 -2.879 8.103 -3.912 1.00 0.00 C ATOM 130 C TYR A 10 -3.736 7.031 -3.246 1.00 0.00 C ATOM 131 O TYR A 10 -3.247 6.238 -2.441 1.00 0.00 O ATOM 132 CB TYR A 10 -3.157 9.464 -3.273 1.00 0.00 C ATOM 133 CG TYR A 10 -3.724 9.372 -1.874 1.00 0.00 C ATOM 134 CD1 TYR A 10 -2.939 8.939 -0.812 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.045 9.716 -1.615 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.453 8.853 0.467 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.567 9.634 -0.338 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.767 9.201 0.699 1.00 0.00 C ATOM 139 OH TYR A 10 -5.284 9.117 1.972 1.00 0.00 O ATOM 0 H TYR A 10 -3.608 9.002 -5.660 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.830 7.847 -3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.231 10.038 -3.244 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.854 10.016 -3.903 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -1.910 8.665 -0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.674 10.053 -2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.829 8.515 1.281 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.595 9.907 -0.153 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.222 9.399 1.963 1.00 0.00 H new ATOM 149 N THR A 11 -5.021 7.012 -3.589 1.00 0.00 N ATOM 150 CA THR A 11 -5.948 6.039 -3.026 1.00 0.00 C ATOM 151 C THR A 11 -5.575 4.620 -3.439 1.00 0.00 C ATOM 152 O THR A 11 -5.589 3.701 -2.620 1.00 0.00 O ATOM 153 CB THR A 11 -7.397 6.325 -3.465 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.307 5.942 -2.428 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.732 5.574 -4.745 1.00 0.00 C ATOM 0 H THR A 11 -5.443 7.660 -4.254 1.00 0.00 H new ATOM 0 HA THR A 11 -5.880 6.128 -1.942 1.00 0.00 H new ATOM 0 HB THR A 11 -7.493 7.394 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.226 6.128 -2.714 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.760 5.791 -5.036 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.056 5.889 -5.540 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.621 4.503 -4.578 1.00 0.00 H new ATOM 163 N ARG A 12 -5.240 4.449 -4.714 1.00 0.00 N ATOM 164 CA ARG A 12 -4.862 3.141 -5.235 1.00 0.00 C ATOM 165 C ARG A 12 -3.475 2.739 -4.743 1.00 0.00 C ATOM 166 O ARG A 12 -3.237 1.580 -4.401 1.00 0.00 O ATOM 167 CB ARG A 12 -4.890 3.150 -6.764 1.00 0.00 C ATOM 168 CG ARG A 12 -3.894 4.115 -7.386 1.00 0.00 C ATOM 169 CD ARG A 12 -2.546 3.449 -7.620 1.00 0.00 C ATOM 170 NE ARG A 12 -2.529 2.669 -8.854 1.00 0.00 N ATOM 171 CZ ARG A 12 -2.769 1.363 -8.901 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.044 0.696 -7.789 1.00 0.00 N ATOM 173 NH2 ARG A 12 -2.734 0.722 -10.063 1.00 0.00 N ATOM 0 H ARG A 12 -5.223 5.199 -5.405 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.583 2.410 -4.870 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.684 2.144 -7.129 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.894 3.411 -7.099 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.287 4.486 -8.333 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.766 4.979 -6.734 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.767 4.211 -7.662 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.311 2.799 -6.777 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.322 3.153 -9.728 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.072 1.185 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.228 -0.307 -7.828 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.523 1.232 -10.921 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.918 -0.281 -10.098 1.00 0.00 H new ATOM 187 N LEU A 13 -2.562 3.704 -4.712 1.00 0.00 N ATOM 188 CA LEU A 13 -1.197 3.451 -4.263 1.00 0.00 C ATOM 189 C LEU A 13 -1.173 3.057 -2.790 1.00 0.00 C ATOM 190 O LEU A 13 -0.340 2.256 -2.365 1.00 0.00 O ATOM 191 CB LEU A 13 -0.329 4.691 -4.485 1.00 0.00 C ATOM 192 CG LEU A 13 1.124 4.585 -4.019 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.227 4.854 -2.526 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.694 3.215 -4.357 1.00 0.00 C ATOM 0 H LEU A 13 -2.742 4.668 -4.992 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.795 2.624 -4.848 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.332 4.926 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.794 5.532 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 13 1.710 5.340 -4.544 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.268 4.774 -2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.859 5.857 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.628 4.124 -1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.728 3.158 -4.018 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.106 2.444 -3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.656 3.061 -5.435 1.00 0.00 H new ATOM 206 N ARG A 14 -2.093 3.623 -2.016 1.00 0.00 N ATOM 207 CA ARG A 14 -2.178 3.329 -0.590 1.00 0.00 C ATOM 208 C ARG A 14 -2.373 1.834 -0.354 1.00 0.00 C ATOM 209 O ARG A 14 -1.842 1.271 0.604 1.00 0.00 O ATOM 210 CB ARG A 14 -3.328 4.111 0.046 1.00 0.00 C ATOM 211 CG ARG A 14 -2.913 5.465 0.597 1.00 0.00 C ATOM 212 CD ARG A 14 -3.767 5.867 1.789 1.00 0.00 C ATOM 213 NE ARG A 14 -3.695 4.888 2.870 1.00 0.00 N ATOM 214 CZ ARG A 14 -4.274 5.055 4.053 1.00 0.00 C ATOM 215 NH1 ARG A 14 -4.965 6.157 4.307 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.163 4.117 4.986 1.00 0.00 N ATOM 0 H ARG A 14 -2.790 4.288 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.240 3.633 -0.125 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.112 4.256 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.758 3.517 0.852 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.865 5.432 0.894 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.000 6.219 -0.185 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.439 6.839 2.158 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.803 5.980 1.471 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.171 4.028 2.707 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.053 6.880 3.593 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.409 6.282 5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.633 3.267 4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.608 4.246 5.895 1.00 0.00 H new ATOM 230 N LYS A 15 -3.139 1.196 -1.232 1.00 0.00 N ATOM 231 CA LYS A 15 -3.404 -0.233 -1.121 1.00 0.00 C ATOM 232 C LYS A 15 -2.131 -1.042 -1.350 1.00 0.00 C ATOM 233 O LYS A 15 -1.911 -2.064 -0.700 1.00 0.00 O ATOM 234 CB LYS A 15 -4.476 -0.653 -2.129 1.00 0.00 C ATOM 235 CG LYS A 15 -3.912 -1.090 -3.470 1.00 0.00 C ATOM 236 CD LYS A 15 -4.929 -0.916 -4.586 1.00 0.00 C ATOM 237 CE LYS A 15 -4.610 -1.810 -5.775 1.00 0.00 C ATOM 238 NZ LYS A 15 -5.438 -1.467 -6.964 1.00 0.00 N ATOM 0 H LYS A 15 -3.588 1.647 -2.029 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.764 -0.433 -0.112 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.060 -1.470 -1.706 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.161 0.180 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.018 -0.508 -3.697 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.607 -2.135 -3.414 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.926 -1.149 -4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.945 0.126 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.554 -1.715 -6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.780 -2.852 -5.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.191 -2.098 -7.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.445 -1.582 -6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.257 -0.481 -7.240 1.00 0.00 H new ATOM 252 N GLN A 16 -1.298 -0.577 -2.274 1.00 0.00 N ATOM 253 CA GLN A 16 -0.047 -1.258 -2.586 1.00 0.00 C ATOM 254 C GLN A 16 0.816 -1.411 -1.338 1.00 0.00 C ATOM 255 O GLN A 16 1.637 -2.323 -1.247 1.00 0.00 O ATOM 256 CB GLN A 16 0.723 -0.489 -3.662 1.00 0.00 C ATOM 257 CG GLN A 16 -0.010 -0.406 -4.991 1.00 0.00 C ATOM 258 CD GLN A 16 -0.096 -1.745 -5.695 1.00 0.00 C ATOM 259 OE1 GLN A 16 -1.007 -2.597 -5.239 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 0.648 -2.012 -6.640 1.00 0.00 N flip ATOM 0 H GLN A 16 -1.466 0.268 -2.820 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.288 -2.252 -2.963 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.923 0.521 -3.303 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.689 -0.969 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.017 -0.023 -4.823 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.499 0.308 -5.638 1.00 0.00 H new ATOM 0 HE21 GLN A 16 1.334 -1.328 -6.958 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.578 -2.917 -7.104 1.00 0.00 H new ATOM 269 N MET A 17 0.624 -0.511 -0.378 1.00 0.00 N ATOM 270 CA MET A 17 1.385 -0.547 0.865 1.00 0.00 C ATOM 271 C MET A 17 1.255 -1.907 1.543 1.00 0.00 C ATOM 272 O MET A 17 2.055 -2.258 2.410 1.00 0.00 O ATOM 273 CB MET A 17 0.907 0.556 1.812 1.00 0.00 C ATOM 274 CG MET A 17 1.260 1.957 1.340 1.00 0.00 C ATOM 275 SD MET A 17 0.345 3.237 2.220 1.00 0.00 S ATOM 276 CE MET A 17 1.515 4.592 2.159 1.00 0.00 C ATOM 0 H MET A 17 -0.051 0.251 -0.438 1.00 0.00 H new ATOM 0 HA MET A 17 2.435 -0.380 0.624 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.174 0.482 1.927 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.344 0.392 2.797 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.329 2.123 1.474 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.056 2.039 0.272 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.092 5.461 2.664 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.439 4.297 2.656 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.726 4.844 1.120 1.00 0.00 H new ATOM 286 N ALA A 18 0.242 -2.669 1.142 1.00 0.00 N ATOM 287 CA ALA A 18 0.009 -3.991 1.710 1.00 0.00 C ATOM 288 C ALA A 18 1.166 -4.934 1.397 1.00 0.00 C ATOM 289 O ALA A 18 1.699 -5.596 2.288 1.00 0.00 O ATOM 290 CB ALA A 18 -1.299 -4.566 1.189 1.00 0.00 C ATOM 0 H ALA A 18 -0.430 -2.393 0.426 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.059 -3.888 2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.460 -5.553 1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.122 -3.909 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.253 -4.649 0.103 1.00 0.00 H new ATOM 296 N VAL A 19 1.549 -4.992 0.126 1.00 0.00 N ATOM 297 CA VAL A 19 2.643 -5.854 -0.304 1.00 0.00 C ATOM 298 C VAL A 19 3.983 -5.342 0.212 1.00 0.00 C ATOM 299 O VAL A 19 4.781 -6.101 0.763 1.00 0.00 O ATOM 300 CB VAL A 19 2.704 -5.960 -1.840 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.135 -6.186 -2.303 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.793 -7.074 -2.333 1.00 0.00 C ATOM 0 H VAL A 19 1.118 -4.452 -0.624 1.00 0.00 H new ATOM 0 HA VAL A 19 2.450 -6.842 0.114 1.00 0.00 H new ATOM 0 HB VAL A 19 2.354 -5.020 -2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.158 -6.258 -3.390 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.758 -5.351 -1.981 1.00 0.00 H new ATOM 0 HG13 VAL A 19 4.516 -7.111 -1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.848 -7.135 -3.420 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.111 -8.022 -1.900 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.766 -6.864 -2.033 1.00 0.00 H new ATOM 312 N LYS A 20 4.225 -4.048 0.031 1.00 0.00 N ATOM 313 CA LYS A 20 5.467 -3.431 0.480 1.00 0.00 C ATOM 314 C LYS A 20 5.709 -3.709 1.960 1.00 0.00 C ATOM 315 O LYS A 20 6.853 -3.808 2.406 1.00 0.00 O ATOM 316 CB LYS A 20 5.429 -1.921 0.234 1.00 0.00 C ATOM 317 CG LYS A 20 4.848 -1.130 1.393 1.00 0.00 C ATOM 318 CD LYS A 20 5.924 -0.724 2.386 1.00 0.00 C ATOM 319 CE LYS A 20 6.858 0.323 1.798 1.00 0.00 C ATOM 320 NZ LYS A 20 8.025 -0.298 1.112 1.00 0.00 N ATOM 0 H LYS A 20 3.576 -3.406 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 20 6.286 -3.866 -0.092 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.441 -1.568 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.841 -1.722 -0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.348 -0.239 1.012 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.091 -1.728 1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.457 -0.331 3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.499 -1.602 2.680 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.308 0.943 1.090 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.211 0.981 2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.824 0.367 1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.297 -1.169 1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.769 -0.526 0.130 1.00 0.00 H new ATOM 334 N LYS A 21 4.625 -3.836 2.718 1.00 0.00 N ATOM 335 CA LYS A 21 4.718 -4.106 4.148 1.00 0.00 C ATOM 336 C LYS A 21 5.329 -5.481 4.404 1.00 0.00 C ATOM 337 O LYS A 21 6.298 -5.611 5.152 1.00 0.00 O ATOM 338 CB LYS A 21 3.334 -4.023 4.795 1.00 0.00 C ATOM 339 CG LYS A 21 3.351 -4.244 6.298 1.00 0.00 C ATOM 340 CD LYS A 21 3.974 -3.066 7.027 1.00 0.00 C ATOM 341 CE LYS A 21 3.038 -1.867 7.053 1.00 0.00 C ATOM 342 NZ LYS A 21 3.408 -0.897 8.120 1.00 0.00 N ATOM 0 H LYS A 21 3.671 -3.756 2.365 1.00 0.00 H new ATOM 0 HA LYS A 21 5.366 -3.351 4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.902 -3.045 4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.682 -4.765 4.334 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.333 -4.397 6.656 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.909 -5.152 6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.221 -3.358 8.048 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.909 -2.789 6.540 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.061 -1.368 6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.015 -2.208 7.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.746 -0.095 8.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.362 -1.366 9.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.375 -0.551 7.955 1.00 0.00 H new ATOM 356 N TYR A 22 4.756 -6.503 3.777 1.00 0.00 N ATOM 357 CA TYR A 22 5.244 -7.868 3.938 1.00 0.00 C ATOM 358 C TYR A 22 6.566 -8.064 3.203 1.00 0.00 C ATOM 359 O TYR A 22 7.535 -8.572 3.768 1.00 0.00 O ATOM 360 CB TYR A 22 4.207 -8.866 3.420 1.00 0.00 C ATOM 361 CG TYR A 22 4.429 -9.280 1.983 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.567 -9.985 1.611 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.502 -8.964 0.997 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.774 -10.365 0.299 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.701 -9.341 -0.317 1.00 0.00 C ATOM 366 CZ TYR A 22 4.839 -10.041 -0.661 1.00 0.00 C ATOM 367 OH TYR A 22 5.041 -10.417 -1.969 1.00 0.00 O ATOM 0 H TYR A 22 3.954 -6.412 3.153 1.00 0.00 H new ATOM 0 HA TYR A 22 5.410 -8.045 5.001 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.223 -9.754 4.052 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.214 -8.426 3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.302 -10.240 2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.611 -8.414 1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.664 -10.913 0.027 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.970 -9.089 -1.071 1.00 0.00 H new ATOM 0 HH TYR A 22 4.288 -10.112 -2.517 1.00 0.00 H new ATOM 377 N LEU A 23 6.599 -7.657 1.938 1.00 0.00 N ATOM 378 CA LEU A 23 7.802 -7.786 1.124 1.00 0.00 C ATOM 379 C LEU A 23 9.003 -7.156 1.822 1.00 0.00 C ATOM 380 O LEU A 23 10.136 -7.605 1.655 1.00 0.00 O ATOM 381 CB LEU A 23 7.590 -7.130 -0.242 1.00 0.00 C ATOM 382 CG LEU A 23 8.666 -6.138 -0.684 1.00 0.00 C ATOM 383 CD1 LEU A 23 8.488 -5.776 -2.150 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.630 -4.889 0.184 1.00 0.00 C ATOM 0 H LEU A 23 5.806 -7.235 1.455 1.00 0.00 H new ATOM 0 HA LEU A 23 8.003 -8.848 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.519 -7.916 -0.993 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.631 -6.613 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 23 9.640 -6.611 -0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.263 -5.069 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 23 8.566 -6.677 -2.759 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.508 -5.323 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.403 -4.195 -0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.653 -4.413 0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.808 -5.163 1.224 1.00 0.00 H new ATOM 396 N ASN A 24 8.745 -6.116 2.608 1.00 0.00 N ATOM 397 CA ASN A 24 9.805 -5.425 3.333 1.00 0.00 C ATOM 398 C ASN A 24 10.345 -6.294 4.465 1.00 0.00 C ATOM 399 O ASN A 24 11.531 -6.242 4.790 1.00 0.00 O ATOM 400 CB ASN A 24 9.287 -4.100 3.896 1.00 0.00 C ATOM 401 CG ASN A 24 9.521 -2.939 2.949 1.00 0.00 C ATOM 402 OD1 ASN A 24 8.617 -2.146 2.686 1.00 0.00 O ATOM 403 ND2 ASN A 24 10.740 -2.834 2.431 1.00 0.00 N ATOM 0 H ASN A 24 7.812 -5.733 2.759 1.00 0.00 H new ATOM 0 HA ASN A 24 10.617 -5.223 2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.220 -4.188 4.102 1.00 0.00 H new ATOM 0 HB3 ASN A 24 9.779 -3.895 4.847 1.00 0.00 H new ATOM 0 HD21 ASN A 24 10.957 -2.073 1.787 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.459 -3.514 2.677 1.00 0.00 H new ATOM 410 N SER A 25 9.466 -7.093 5.061 1.00 0.00 N ATOM 411 CA SER A 25 9.853 -7.972 6.159 1.00 0.00 C ATOM 412 C SER A 25 10.597 -9.197 5.637 1.00 0.00 C ATOM 413 O SER A 25 11.471 -9.741 6.314 1.00 0.00 O ATOM 414 CB SER A 25 8.618 -8.410 6.950 1.00 0.00 C ATOM 415 OG SER A 25 8.944 -8.660 8.306 1.00 0.00 O ATOM 0 H SER A 25 8.481 -7.150 4.802 1.00 0.00 H new ATOM 0 HA SER A 25 10.520 -7.417 6.819 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.853 -7.636 6.893 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.196 -9.310 6.502 1.00 0.00 H new ATOM 0 HG SER A 25 8.138 -8.937 8.790 1.00 0.00 H new ATOM 421 N ILE A 26 10.245 -9.626 4.430 1.00 0.00 N ATOM 422 CA ILE A 26 10.880 -10.785 3.817 1.00 0.00 C ATOM 423 C ILE A 26 11.906 -10.362 2.771 1.00 0.00 C ATOM 424 O ILE A 26 13.075 -10.744 2.841 1.00 0.00 O ATOM 425 CB ILE A 26 9.843 -11.711 3.155 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.463 -12.438 1.960 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.622 -10.914 2.722 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.307 -11.693 0.653 1.00 0.00 C ATOM 0 H ILE A 26 9.523 -9.188 3.857 1.00 0.00 H new ATOM 0 HA ILE A 26 11.383 -11.328 4.617 1.00 0.00 H new ATOM 0 HB ILE A 26 9.527 -12.457 3.884 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.524 -12.599 2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.004 -13.422 1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.898 -11.582 2.256 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.170 -10.439 3.593 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.922 -10.148 2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.770 -12.267 -0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.248 -11.555 0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.791 -10.719 0.729 1.00 0.00 H new ATOM 440 N LEU A 27 11.462 -9.569 1.802 1.00 0.00 N ATOM 441 CA LEU A 27 12.342 -9.090 0.742 1.00 0.00 C ATOM 442 C LEU A 27 13.431 -8.182 1.305 1.00 0.00 C ATOM 443 O LEU A 27 14.554 -8.158 0.804 1.00 0.00 O ATOM 444 CB LEU A 27 11.534 -8.339 -0.318 1.00 0.00 C ATOM 445 CG LEU A 27 12.063 -8.425 -1.751 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.919 -8.325 -2.748 1.00 0.00 C ATOM 447 CD2 LEU A 27 13.092 -7.333 -2.005 1.00 0.00 C ATOM 0 H LEU A 27 10.498 -9.244 1.729 1.00 0.00 H new ATOM 0 HA LEU A 27 12.819 -9.955 0.282 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.513 -8.720 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.486 -7.288 -0.032 1.00 0.00 H new ATOM 0 HG LEU A 27 12.549 -9.392 -1.882 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.314 -8.388 -3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.218 -9.142 -2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.405 -7.373 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.458 -7.409 -3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.631 -6.357 -1.856 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.925 -7.450 -1.312 1.00 0.00 H new ATOM 459 N ASN A 28 13.090 -7.439 2.353 1.00 0.00 N ATOM 460 CA ASN A 28 14.039 -6.530 2.987 1.00 0.00 C ATOM 461 C ASN A 28 14.289 -6.930 4.438 1.00 0.00 C ATOM 462 O ASN A 28 14.857 -6.164 5.215 1.00 0.00 O ATOM 463 CB ASN A 28 13.521 -5.092 2.924 1.00 0.00 C ATOM 464 CG ASN A 28 14.297 -4.158 3.832 1.00 0.00 C ATOM 465 OD1 ASN A 28 13.796 -3.962 5.046 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.334 -3.619 3.446 1.00 0.00 N flip ATOM 0 H ASN A 28 12.164 -7.448 2.781 1.00 0.00 H new ATOM 0 HA ASN A 28 14.982 -6.593 2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.583 -4.731 1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.468 -5.075 3.205 1.00 0.00 H new ATOM 0 HD21 ASN A 28 15.682 -3.799 2.504 1.00 0.00 H new ATOM 0 HD22 ASN A 28 15.845 -2.993 4.068 1.00 0.00 H new ATOM 473 N GLY A 29 13.860 -8.136 4.796 1.00 0.00 N ATOM 474 CA GLY A 29 14.046 -8.617 6.153 1.00 0.00 C ATOM 475 C GLY A 29 15.504 -8.632 6.568 1.00 0.00 C ATOM 476 O GLY A 29 16.146 -7.584 6.641 1.00 0.00 O ATOM 0 H GLY A 29 13.387 -8.789 4.171 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.482 -7.985 6.840 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.637 -9.624 6.238 1.00 0.00 H new TER 480 GLY A 29