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= -4.75! K(o=-11!,f=-2.4) USER MOD Set 1.2: A 28 ASN : amide:sc= -6.05! C(o=-11!,f=-2.4!) USER MOD Set 2.1: A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 16 GLN : amide:sc= -2.05! K(o=-2.1!,f=-0.88) USER MOD Single : A 1 HIS : no HD1:sc= -0.0726 K(o=-0.073,f=-0.61) USER MOD Single : A 1 HIS N :NH3+ -102:sc= -0.019 (180deg=-0.358) 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= -0.0987 X(o=-0.099,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.022 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 151:sc= -0.0784 (180deg=-1.16) 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 -11.091 20.622 -16.857 1.00 0.00 N ATOM 2 CA HIS A 1 -11.954 20.628 -15.681 1.00 0.00 C ATOM 3 C HIS A 1 -11.590 19.488 -14.734 1.00 0.00 C ATOM 4 O HIS A 1 -12.466 18.836 -14.166 1.00 0.00 O ATOM 5 CB HIS A 1 -13.420 20.510 -16.099 1.00 0.00 C ATOM 6 CG HIS A 1 -13.817 21.479 -17.170 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.598 21.249 -18.512 1.00 0.00 N ATOM 8 CD2 HIS A 1 -14.424 22.687 -17.091 1.00 0.00 C ATOM 9 CE1 HIS A 1 -14.052 22.274 -19.211 1.00 0.00 C ATOM 10 NE2 HIS A 1 -14.559 23.160 -18.373 1.00 0.00 N ATOM 0 H1 HIS A 1 -10.363 21.358 -16.757 1.00 0.00 H new ATOM 0 H2 HIS A 1 -10.634 19.692 -16.947 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.660 20.812 -17.706 1.00 0.00 H new ATOM 0 HA HIS A 1 -11.807 21.573 -15.157 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -13.609 19.496 -16.450 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -14.052 20.668 -15.225 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -14.743 23.186 -16.188 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -14.015 22.371 -20.286 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -14.982 24.050 -18.635 1.00 0.00 H new ATOM 19 N SER A 2 -10.292 19.254 -14.570 1.00 0.00 N ATOM 20 CA SER A 2 -9.812 18.190 -13.695 1.00 0.00 C ATOM 21 C SER A 2 -10.342 18.373 -12.276 1.00 0.00 C ATOM 22 O SER A 2 -10.413 19.492 -11.768 1.00 0.00 O ATOM 23 CB SER A 2 -8.283 18.163 -13.681 1.00 0.00 C ATOM 24 OG SER A 2 -7.753 19.450 -13.413 1.00 0.00 O ATOM 0 H SER A 2 -9.554 19.786 -15.031 1.00 0.00 H new ATOM 0 HA SER A 2 -10.181 17.240 -14.082 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.935 17.458 -12.925 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.914 17.807 -14.643 1.00 0.00 H new ATOM 0 HG SER A 2 -6.774 19.406 -13.408 1.00 0.00 H new ATOM 30 N ASP A 3 -10.713 17.266 -11.643 1.00 0.00 N ATOM 31 CA ASP A 3 -11.236 17.302 -10.282 1.00 0.00 C ATOM 32 C ASP A 3 -10.180 16.842 -9.282 1.00 0.00 C ATOM 33 O ASP A 3 -9.939 17.502 -8.271 1.00 0.00 O ATOM 34 CB ASP A 3 -12.481 16.422 -10.168 1.00 0.00 C ATOM 35 CG ASP A 3 -13.019 16.360 -8.752 1.00 0.00 C ATOM 36 OD1 ASP A 3 -13.318 17.431 -8.183 1.00 0.00 O ATOM 37 OD2 ASP A 3 -13.141 15.240 -8.213 1.00 0.00 O ATOM 0 H ASP A 3 -10.661 16.332 -12.050 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.506 18.332 -10.050 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.256 16.806 -10.831 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.242 15.414 -10.507 1.00 0.00 H new ATOM 42 N ALA A 4 -9.554 15.706 -9.570 1.00 0.00 N ATOM 43 CA ALA A 4 -8.523 15.158 -8.697 1.00 0.00 C ATOM 44 C ALA A 4 -7.859 13.939 -9.328 1.00 0.00 C ATOM 45 O ALA A 4 -8.445 12.858 -9.380 1.00 0.00 O ATOM 46 CB ALA A 4 -9.116 14.797 -7.343 1.00 0.00 C ATOM 0 H ALA A 4 -9.743 15.147 -10.402 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.758 15.922 -8.555 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.335 14.389 -6.701 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.537 15.690 -6.880 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.902 14.053 -7.476 1.00 0.00 H new ATOM 52 N VAL A 5 -6.633 14.122 -9.808 1.00 0.00 N ATOM 53 CA VAL A 5 -5.888 13.036 -10.436 1.00 0.00 C ATOM 54 C VAL A 5 -5.092 12.247 -9.403 1.00 0.00 C ATOM 55 O VAL A 5 -5.026 11.019 -9.460 1.00 0.00 O ATOM 56 CB VAL A 5 -4.926 13.567 -11.515 1.00 0.00 C ATOM 57 CG1 VAL A 5 -4.061 14.686 -10.956 1.00 0.00 C ATOM 58 CG2 VAL A 5 -4.064 12.438 -12.061 1.00 0.00 C ATOM 0 H VAL A 5 -6.135 15.011 -9.774 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.620 12.378 -10.905 1.00 0.00 H new ATOM 0 HB VAL A 5 -5.517 13.973 -12.336 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.388 15.048 -11.733 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.698 15.503 -10.617 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.477 14.309 -10.116 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.390 12.830 -12.822 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.481 12.001 -11.251 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.703 11.673 -12.502 1.00 0.00 H new ATOM 68 N PHE A 6 -4.487 12.960 -8.459 1.00 0.00 N ATOM 69 CA PHE A 6 -3.694 12.327 -7.412 1.00 0.00 C ATOM 70 C PHE A 6 -4.513 11.275 -6.670 1.00 0.00 C ATOM 71 O PHE A 6 -3.962 10.356 -6.062 1.00 0.00 O ATOM 72 CB PHE A 6 -3.178 13.377 -6.427 1.00 0.00 C ATOM 73 CG PHE A 6 -2.508 12.788 -5.219 1.00 0.00 C ATOM 74 CD1 PHE A 6 -1.882 11.554 -5.290 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.504 13.469 -4.012 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.264 11.009 -4.180 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.887 12.929 -2.899 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.267 11.698 -2.983 1.00 0.00 C ATOM 0 H PHE A 6 -4.531 13.977 -8.398 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.844 11.834 -7.883 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.473 14.030 -6.941 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.012 14.000 -6.103 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.877 11.011 -6.224 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.988 14.432 -3.940 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -0.780 10.046 -4.249 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.890 13.470 -1.964 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.785 11.275 -2.114 1.00 0.00 H new ATOM 88 N THR A 7 -5.834 11.417 -6.722 1.00 0.00 N ATOM 89 CA THR A 7 -6.730 10.482 -6.054 1.00 0.00 C ATOM 90 C THR A 7 -6.451 9.048 -6.487 1.00 0.00 C ATOM 91 O THR A 7 -6.486 8.125 -5.672 1.00 0.00 O ATOM 92 CB THR A 7 -8.206 10.815 -6.343 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.623 11.929 -5.545 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.098 9.617 -6.055 1.00 0.00 C ATOM 0 H THR A 7 -6.307 12.171 -7.220 1.00 0.00 H new ATOM 0 HA THR A 7 -6.546 10.578 -4.984 1.00 0.00 H new ATOM 0 HB THR A 7 -8.297 11.070 -7.399 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.562 12.135 -5.736 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.135 9.877 -6.267 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.798 8.780 -6.685 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.001 9.335 -5.007 1.00 0.00 H new ATOM 102 N ASP A 8 -6.172 8.866 -7.773 1.00 0.00 N ATOM 103 CA ASP A 8 -5.885 7.543 -8.314 1.00 0.00 C ATOM 104 C ASP A 8 -4.562 7.011 -7.773 1.00 0.00 C ATOM 105 O ASP A 8 -4.470 5.857 -7.356 1.00 0.00 O ATOM 106 CB ASP A 8 -5.842 7.592 -9.842 1.00 0.00 C ATOM 107 CG ASP A 8 -6.754 8.660 -10.413 1.00 0.00 C ATOM 108 OD1 ASP A 8 -7.918 8.747 -9.969 1.00 0.00 O ATOM 109 OD2 ASP A 8 -6.303 9.410 -11.304 1.00 0.00 O ATOM 0 H ASP A 8 -6.139 9.619 -8.461 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.683 6.869 -8.002 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.819 7.780 -10.168 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.131 6.620 -10.242 1.00 0.00 H new ATOM 114 N ASN A 9 -3.539 7.859 -7.784 1.00 0.00 N ATOM 115 CA ASN A 9 -2.220 7.474 -7.295 1.00 0.00 C ATOM 116 C ASN A 9 -2.242 7.252 -5.786 1.00 0.00 C ATOM 117 O ASN A 9 -1.595 6.340 -5.273 1.00 0.00 O ATOM 118 CB ASN A 9 -1.188 8.546 -7.650 1.00 0.00 C ATOM 119 CG ASN A 9 -0.520 8.287 -8.986 1.00 0.00 C ATOM 120 OD1 ASN A 9 0.707 8.261 -9.084 1.00 0.00 O ATOM 121 ND2 ASN A 9 -1.326 8.094 -10.023 1.00 0.00 N ATOM 0 H ASN A 9 -3.598 8.818 -8.126 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.941 6.537 -7.777 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.675 9.521 -7.673 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.428 8.588 -6.869 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.934 7.915 -10.947 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.338 8.124 -9.895 1.00 0.00 H new ATOM 128 N TYR A 10 -2.992 8.092 -5.082 1.00 0.00 N ATOM 129 CA TYR A 10 -3.098 7.989 -3.631 1.00 0.00 C ATOM 130 C TYR A 10 -3.885 6.746 -3.229 1.00 0.00 C ATOM 131 O TYR A 10 -3.490 6.013 -2.321 1.00 0.00 O ATOM 132 CB TYR A 10 -3.769 9.239 -3.058 1.00 0.00 C ATOM 133 CG TYR A 10 -4.642 8.959 -1.855 1.00 0.00 C ATOM 134 CD1 TYR A 10 -4.089 8.823 -0.588 1.00 0.00 C ATOM 135 CD2 TYR A 10 -6.019 8.830 -1.986 1.00 0.00 C ATOM 136 CE1 TYR A 10 -4.882 8.567 0.514 1.00 0.00 C ATOM 137 CE2 TYR A 10 -6.820 8.576 -0.890 1.00 0.00 C ATOM 138 CZ TYR A 10 -6.247 8.445 0.358 1.00 0.00 C ATOM 139 OH TYR A 10 -7.042 8.190 1.452 1.00 0.00 O ATOM 0 H TYR A 10 -3.535 8.852 -5.492 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.090 7.906 -3.223 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.000 9.959 -2.779 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.374 9.705 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.021 8.919 -0.462 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.471 8.930 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.436 8.463 1.492 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.889 8.480 -1.009 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.979 8.135 1.170 1.00 0.00 H new ATOM 149 N THR A 11 -5.001 6.513 -3.912 1.00 0.00 N ATOM 150 CA THR A 11 -5.845 5.359 -3.627 1.00 0.00 C ATOM 151 C THR A 11 -5.127 4.057 -3.964 1.00 0.00 C ATOM 152 O THR A 11 -5.195 3.086 -3.210 1.00 0.00 O ATOM 153 CB THR A 11 -7.167 5.422 -4.415 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.217 4.809 -3.659 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.030 4.724 -5.760 1.00 0.00 C ATOM 0 H THR A 11 -5.342 7.108 -4.667 1.00 0.00 H new ATOM 0 HA THR A 11 -6.065 5.384 -2.560 1.00 0.00 H new ATOM 0 HB THR A 11 -7.410 6.470 -4.591 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.055 4.855 -4.166 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.976 4.782 -6.298 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.250 5.211 -6.345 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.766 3.678 -5.602 1.00 0.00 H new ATOM 163 N ARG A 12 -4.439 4.042 -5.101 1.00 0.00 N ATOM 164 CA ARG A 12 -3.709 2.858 -5.538 1.00 0.00 C ATOM 165 C ARG A 12 -2.457 2.649 -4.692 1.00 0.00 C ATOM 166 O ARG A 12 -2.032 1.516 -4.461 1.00 0.00 O ATOM 167 CB ARG A 12 -3.326 2.985 -7.013 1.00 0.00 C ATOM 168 CG ARG A 12 -2.412 4.163 -7.307 1.00 0.00 C ATOM 169 CD ARG A 12 -0.947 3.778 -7.179 1.00 0.00 C ATOM 170 NE ARG A 12 -0.477 3.022 -8.337 1.00 0.00 N ATOM 171 CZ ARG A 12 0.799 2.951 -8.699 1.00 0.00 C ATOM 172 NH1 ARG A 12 1.727 3.586 -7.998 1.00 0.00 N ATOM 173 NH2 ARG A 12 1.148 2.242 -9.765 1.00 0.00 N ATOM 0 H ARG A 12 -4.372 4.837 -5.737 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.360 1.993 -5.412 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.834 2.066 -7.332 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.234 3.083 -7.608 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.605 4.532 -8.314 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.636 4.979 -6.620 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.344 4.679 -7.065 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.806 3.184 -6.276 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.166 2.521 -8.898 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.462 4.131 -7.178 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.706 3.529 -8.279 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.436 1.751 -10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.128 2.188 -10.043 1.00 0.00 H new ATOM 187 N LEU A 13 -1.869 3.748 -4.233 1.00 0.00 N ATOM 188 CA LEU A 13 -0.664 3.686 -3.412 1.00 0.00 C ATOM 189 C LEU A 13 -0.989 3.199 -2.004 1.00 0.00 C ATOM 190 O LEU A 13 -0.219 2.451 -1.402 1.00 0.00 O ATOM 191 CB LEU A 13 0.004 5.061 -3.348 1.00 0.00 C ATOM 192 CG LEU A 13 1.347 5.121 -2.619 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.139 5.410 -1.140 1.00 0.00 C ATOM 194 CD2 LEU A 13 2.114 3.820 -2.808 1.00 0.00 C ATOM 0 H LEU A 13 -2.207 4.693 -4.415 1.00 0.00 H new ATOM 0 HA LEU A 13 0.024 2.976 -3.872 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.150 5.420 -4.367 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.682 5.754 -2.861 1.00 0.00 H new ATOM 0 HG LEU A 13 1.936 5.932 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.105 5.449 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.631 6.367 -1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.531 4.621 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.067 3.880 -2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.530 2.992 -2.407 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.295 3.655 -3.870 1.00 0.00 H new ATOM 206 N ARG A 14 -2.135 3.628 -1.485 1.00 0.00 N ATOM 207 CA ARG A 14 -2.563 3.235 -0.147 1.00 0.00 C ATOM 208 C ARG A 14 -2.632 1.715 -0.023 1.00 0.00 C ATOM 209 O ARG A 14 -2.184 1.142 0.970 1.00 0.00 O ATOM 210 CB ARG A 14 -3.927 3.846 0.175 1.00 0.00 C ATOM 211 CG ARG A 14 -3.841 5.191 0.879 1.00 0.00 C ATOM 212 CD ARG A 14 -5.211 5.669 1.336 1.00 0.00 C ATOM 213 NE ARG A 14 -5.844 4.723 2.250 1.00 0.00 N ATOM 214 CZ ARG A 14 -6.564 3.681 1.848 1.00 0.00 C ATOM 215 NH1 ARG A 14 -6.741 3.454 0.554 1.00 0.00 N ATOM 216 NH2 ARG A 14 -7.108 2.865 2.741 1.00 0.00 N ATOM 0 H ARG A 14 -2.784 4.248 -1.970 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.828 3.608 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.490 3.965 -0.751 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.488 3.152 0.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.177 5.111 1.739 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.403 5.928 0.206 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.112 6.637 1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.852 5.817 0.467 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.727 4.870 3.253 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.324 4.080 -0.135 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.294 2.654 0.248 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.974 3.037 3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.661 2.065 2.431 1.00 0.00 H new ATOM 230 N LYS A 15 -3.196 1.069 -1.038 1.00 0.00 N ATOM 231 CA LYS A 15 -3.324 -0.383 -1.045 1.00 0.00 C ATOM 232 C LYS A 15 -1.953 -1.050 -1.100 1.00 0.00 C ATOM 233 O LYS A 15 -1.734 -2.090 -0.480 1.00 0.00 O ATOM 234 CB LYS A 15 -4.171 -0.836 -2.236 1.00 0.00 C ATOM 235 CG LYS A 15 -3.750 -0.210 -3.555 1.00 0.00 C ATOM 236 CD LYS A 15 -4.578 -0.740 -4.713 1.00 0.00 C ATOM 237 CE LYS A 15 -3.948 -1.980 -5.328 1.00 0.00 C ATOM 238 NZ LYS A 15 -3.010 -1.636 -6.432 1.00 0.00 N ATOM 0 H LYS A 15 -3.572 1.529 -1.867 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.818 -0.683 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.110 -1.921 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.215 -0.589 -2.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.857 0.873 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.695 -0.416 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.583 -0.976 -4.364 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.678 0.034 -5.474 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.414 -2.536 -4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.732 -2.635 -5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.602 -2.508 -6.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.525 -1.128 -7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.248 -1.032 -6.064 1.00 0.00 H new ATOM 252 N GLN A 16 -1.034 -0.442 -1.844 1.00 0.00 N ATOM 253 CA GLN A 16 0.315 -0.978 -1.978 1.00 0.00 C ATOM 254 C GLN A 16 0.971 -1.151 -0.612 1.00 0.00 C ATOM 255 O GLN A 16 1.850 -1.993 -0.437 1.00 0.00 O ATOM 256 CB GLN A 16 1.168 -0.057 -2.853 1.00 0.00 C ATOM 257 CG GLN A 16 0.788 -0.093 -4.324 1.00 0.00 C ATOM 258 CD GLN A 16 0.883 -1.485 -4.917 1.00 0.00 C ATOM 259 OE1 GLN A 16 1.844 -1.811 -5.615 1.00 0.00 O ATOM 260 NE2 GLN A 16 -0.116 -2.315 -4.643 1.00 0.00 N ATOM 0 H GLN A 16 -1.199 0.421 -2.362 1.00 0.00 H new ATOM 0 HA GLN A 16 0.244 -1.956 -2.453 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.076 0.966 -2.487 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.216 -0.339 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.230 0.279 -4.442 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.440 0.580 -4.880 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.893 -2.003 -4.060 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.107 -3.265 -5.015 1.00 0.00 H new ATOM 269 N MET A 17 0.536 -0.347 0.353 1.00 0.00 N ATOM 270 CA MET A 17 1.081 -0.412 1.705 1.00 0.00 C ATOM 271 C MET A 17 0.967 -1.825 2.269 1.00 0.00 C ATOM 272 O MET A 17 1.815 -2.263 3.045 1.00 0.00 O ATOM 273 CB MET A 17 0.353 0.575 2.619 1.00 0.00 C ATOM 274 CG MET A 17 0.743 2.025 2.382 1.00 0.00 C ATOM 275 SD MET A 17 2.130 2.547 3.409 1.00 0.00 S ATOM 276 CE MET A 17 1.267 3.299 4.787 1.00 0.00 C ATOM 0 H MET A 17 -0.191 0.356 0.224 1.00 0.00 H new ATOM 0 HA MET A 17 2.136 -0.142 1.659 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.722 0.468 2.473 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.561 0.317 3.657 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.002 2.161 1.332 1.00 0.00 H new ATOM 0 HG3 MET A 17 -0.115 2.666 2.584 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.992 3.672 5.511 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.656 4.127 4.426 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.627 2.557 5.264 1.00 0.00 H new ATOM 286 N ALA A 18 -0.086 -2.532 1.874 1.00 0.00 N ATOM 287 CA ALA A 18 -0.309 -3.896 2.339 1.00 0.00 C ATOM 288 C ALA A 18 0.806 -4.825 1.870 1.00 0.00 C ATOM 289 O ALA A 18 1.407 -5.542 2.669 1.00 0.00 O ATOM 290 CB ALA A 18 -1.659 -4.404 1.857 1.00 0.00 C ATOM 0 H ALA A 18 -0.799 -2.183 1.233 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.305 -3.887 3.429 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.812 -5.423 2.212 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.449 -3.762 2.246 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -1.685 -4.391 0.767 1.00 0.00 H new ATOM 296 N VAL A 19 1.077 -4.807 0.569 1.00 0.00 N ATOM 297 CA VAL A 19 2.120 -5.647 -0.007 1.00 0.00 C ATOM 298 C VAL A 19 3.505 -5.174 0.420 1.00 0.00 C ATOM 299 O VAL A 19 4.341 -5.970 0.849 1.00 0.00 O ATOM 300 CB VAL A 19 2.046 -5.660 -1.545 1.00 0.00 C ATOM 301 CG1 VAL A 19 3.422 -5.909 -2.144 1.00 0.00 C ATOM 302 CG2 VAL A 19 1.051 -6.708 -2.021 1.00 0.00 C ATOM 0 H VAL A 19 0.588 -4.219 -0.106 1.00 0.00 H new ATOM 0 HA VAL A 19 1.953 -6.658 0.366 1.00 0.00 H new ATOM 0 HB VAL A 19 1.700 -4.683 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.350 -5.915 -3.232 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.104 -5.119 -1.830 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.800 -6.872 -1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.011 -6.704 -3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.365 -7.692 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.063 -6.480 -1.621 1.00 0.00 H new ATOM 312 N LYS A 20 3.742 -3.873 0.301 1.00 0.00 N ATOM 313 CA LYS A 20 5.026 -3.291 0.676 1.00 0.00 C ATOM 314 C LYS A 20 5.388 -3.652 2.113 1.00 0.00 C ATOM 315 O LYS A 20 6.563 -3.798 2.450 1.00 0.00 O ATOM 316 CB LYS A 20 4.985 -1.769 0.516 1.00 0.00 C ATOM 317 CG LYS A 20 4.558 -1.036 1.776 1.00 0.00 C ATOM 318 CD LYS A 20 4.443 0.460 1.539 1.00 0.00 C ATOM 319 CE LYS A 20 5.790 1.152 1.677 1.00 0.00 C ATOM 320 NZ LYS A 20 5.677 2.626 1.501 1.00 0.00 N ATOM 0 H LYS A 20 3.062 -3.200 -0.052 1.00 0.00 H new ATOM 0 HA LYS A 20 5.789 -3.700 0.014 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.972 -1.417 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.299 -1.515 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.599 -1.426 2.118 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.280 -1.225 2.570 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.040 0.642 0.543 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.738 0.889 2.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.211 0.935 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.482 0.750 0.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.616 3.061 1.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.299 2.835 0.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.036 3.014 2.223 1.00 0.00 H new ATOM 334 N LYS A 21 4.371 -3.796 2.956 1.00 0.00 N ATOM 335 CA LYS A 21 4.581 -4.143 4.357 1.00 0.00 C ATOM 336 C LYS A 21 5.214 -5.525 4.485 1.00 0.00 C ATOM 337 O LYS A 21 6.241 -5.689 5.143 1.00 0.00 O ATOM 338 CB LYS A 21 3.253 -4.105 5.117 1.00 0.00 C ATOM 339 CG LYS A 21 2.934 -2.747 5.716 1.00 0.00 C ATOM 340 CD LYS A 21 3.875 -2.406 6.859 1.00 0.00 C ATOM 341 CE LYS A 21 3.337 -2.906 8.192 1.00 0.00 C ATOM 342 NZ LYS A 21 3.725 -4.320 8.451 1.00 0.00 N ATOM 0 H LYS A 21 3.393 -3.678 2.693 1.00 0.00 H new ATOM 0 HA LYS A 21 5.261 -3.410 4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.448 -4.392 4.440 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.279 -4.848 5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.006 -1.982 4.943 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.905 -2.740 6.076 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.853 -2.849 6.671 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.017 -1.326 6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.713 -2.273 8.996 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.250 -2.820 8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.796 -4.478 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.006 -4.956 8.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.645 -4.515 8.006 1.00 0.00 H new ATOM 356 N TYR A 22 4.595 -6.515 3.853 1.00 0.00 N ATOM 357 CA TYR A 22 5.097 -7.883 3.898 1.00 0.00 C ATOM 358 C TYR A 22 6.354 -8.030 3.046 1.00 0.00 C ATOM 359 O TYR A 22 7.370 -8.557 3.502 1.00 0.00 O ATOM 360 CB TYR A 22 4.023 -8.860 3.415 1.00 0.00 C ATOM 361 CG TYR A 22 4.121 -9.188 1.942 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.220 -9.872 1.435 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.117 -8.814 1.058 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.314 -10.173 0.090 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.203 -9.113 -0.288 1.00 0.00 C ATOM 366 CZ TYR A 22 4.303 -9.792 -0.767 1.00 0.00 C ATOM 367 OH TYR A 22 4.393 -10.090 -2.108 1.00 0.00 O ATOM 0 H TYR A 22 3.744 -6.396 3.303 1.00 0.00 H new ATOM 0 HA TYR A 22 5.351 -8.116 4.932 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.098 -9.783 3.990 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.040 -8.436 3.620 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.013 -10.173 2.103 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.255 -8.280 1.429 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.175 -10.704 -0.288 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.413 -8.816 -0.962 1.00 0.00 H new ATOM 0 HH TYR A 22 3.598 -9.753 -2.572 1.00 0.00 H new ATOM 377 N LEU A 23 6.278 -7.560 1.805 1.00 0.00 N ATOM 378 CA LEU A 23 7.409 -7.638 0.888 1.00 0.00 C ATOM 379 C LEU A 23 8.641 -6.964 1.483 1.00 0.00 C ATOM 380 O LEU A 23 9.772 -7.366 1.214 1.00 0.00 O ATOM 381 CB LEU A 23 7.053 -6.984 -0.449 1.00 0.00 C ATOM 382 CG LEU A 23 8.029 -5.924 -0.959 1.00 0.00 C ATOM 383 CD1 LEU A 23 7.666 -5.501 -2.374 1.00 0.00 C ATOM 384 CD2 LEU A 23 8.044 -4.720 -0.028 1.00 0.00 C ATOM 0 H LEU A 23 5.445 -7.121 1.412 1.00 0.00 H new ATOM 0 HA LEU A 23 7.638 -8.691 0.722 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.972 -7.767 -1.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.068 -6.527 -0.356 1.00 0.00 H new ATOM 0 HG LEU A 23 9.029 -6.357 -0.976 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.372 -4.746 -2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.708 -6.367 -3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.658 -5.086 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.744 -3.976 -0.407 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.045 -4.286 0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.353 -5.035 0.969 1.00 0.00 H new ATOM 396 N ASN A 24 8.413 -5.937 2.296 1.00 0.00 N ATOM 397 CA ASN A 24 9.504 -5.208 2.932 1.00 0.00 C ATOM 398 C ASN A 24 10.178 -6.062 4.002 1.00 0.00 C ATOM 399 O ASN A 24 11.385 -5.961 4.222 1.00 0.00 O ATOM 400 CB ASN A 24 8.985 -3.910 3.553 1.00 0.00 C ATOM 401 CG ASN A 24 10.044 -3.196 4.370 1.00 0.00 C ATOM 402 OD1 ASN A 24 9.879 -2.986 5.572 1.00 0.00 O ATOM 403 ND2 ASN A 24 11.138 -2.817 3.720 1.00 0.00 N ATOM 0 H ASN A 24 7.482 -5.591 2.530 1.00 0.00 H new ATOM 0 HA ASN A 24 10.241 -4.967 2.166 1.00 0.00 H new ATOM 0 HB2 ASN A 24 8.632 -3.248 2.762 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.128 -4.132 4.189 1.00 0.00 H new ATOM 0 HD21 ASN A 24 11.884 -2.331 4.217 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.232 -3.012 2.723 1.00 0.00 H new ATOM 410 N SER A 25 9.390 -6.903 4.663 1.00 0.00 N ATOM 411 CA SER A 25 9.909 -7.773 5.712 1.00 0.00 C ATOM 412 C SER A 25 10.661 -8.958 5.113 1.00 0.00 C ATOM 413 O SER A 25 11.631 -9.448 5.691 1.00 0.00 O ATOM 414 CB SER A 25 8.769 -8.275 6.600 1.00 0.00 C ATOM 415 OG SER A 25 9.232 -8.574 7.905 1.00 0.00 O ATOM 0 H SER A 25 8.389 -7.001 4.491 1.00 0.00 H new ATOM 0 HA SER A 25 10.604 -7.193 6.319 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.986 -7.519 6.653 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.323 -9.165 6.156 1.00 0.00 H new ATOM 0 HG SER A 25 8.484 -8.891 8.453 1.00 0.00 H new ATOM 421 N ILE A 26 10.206 -9.412 3.950 1.00 0.00 N ATOM 422 CA ILE A 26 10.835 -10.539 3.272 1.00 0.00 C ATOM 423 C ILE A 26 11.751 -10.062 2.149 1.00 0.00 C ATOM 424 O ILE A 26 12.934 -10.403 2.111 1.00 0.00 O ATOM 425 CB ILE A 26 9.785 -11.502 2.688 1.00 0.00 C ATOM 426 CG1 ILE A 26 10.335 -12.195 1.439 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.501 -10.753 2.363 1.00 0.00 C ATOM 428 CD1 ILE A 26 10.002 -11.473 0.152 1.00 0.00 C ATOM 0 H ILE A 26 9.405 -9.017 3.458 1.00 0.00 H new ATOM 0 HA ILE A 26 11.425 -11.068 4.020 1.00 0.00 H new ATOM 0 HB ILE A 26 9.559 -12.264 3.434 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.418 -12.281 1.528 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.937 -13.209 1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.769 -11.448 1.951 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.102 -10.303 3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.711 -9.971 1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.423 -12.020 -0.692 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.920 -11.410 0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.423 -10.468 0.179 1.00 0.00 H new ATOM 440 N LEU A 27 11.197 -9.270 1.237 1.00 0.00 N ATOM 441 CA LEU A 27 11.964 -8.744 0.114 1.00 0.00 C ATOM 442 C LEU A 27 13.054 -7.793 0.597 1.00 0.00 C ATOM 443 O LEU A 27 14.125 -7.705 -0.002 1.00 0.00 O ATOM 444 CB LEU A 27 11.039 -8.022 -0.867 1.00 0.00 C ATOM 445 CG LEU A 27 11.449 -8.074 -2.339 1.00 0.00 C ATOM 446 CD1 LEU A 27 10.223 -8.024 -3.237 1.00 0.00 C ATOM 447 CD2 LEU A 27 12.400 -6.932 -2.668 1.00 0.00 C ATOM 0 H LEU A 27 10.220 -8.978 1.254 1.00 0.00 H new ATOM 0 HA LEU A 27 12.439 -9.583 -0.395 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.040 -8.448 -0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.969 -6.976 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 27 11.967 -9.016 -2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 27 10.535 -8.062 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.578 -8.875 -3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.676 -7.099 -3.055 1.00 0.00 H new ATOM 0 HD21 LEU A 27 12.682 -6.984 -3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.907 -5.980 -2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.293 -7.013 -2.049 1.00 0.00 H new ATOM 459 N ASN A 28 12.774 -7.083 1.685 1.00 0.00 N ATOM 460 CA ASN A 28 13.731 -6.140 2.250 1.00 0.00 C ATOM 461 C ASN A 28 14.089 -6.520 3.684 1.00 0.00 C ATOM 462 O ASN A 28 14.728 -5.750 4.400 1.00 0.00 O ATOM 463 CB ASN A 28 13.161 -4.720 2.214 1.00 0.00 C ATOM 464 CG ASN A 28 13.964 -3.753 3.064 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.938 -3.162 2.598 1.00 0.00 O ATOM 466 ND2 ASN A 28 13.557 -3.589 4.317 1.00 0.00 N ATOM 0 H ASN A 28 11.892 -7.143 2.193 1.00 0.00 H new ATOM 0 HA ASN A 28 14.638 -6.176 1.647 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.142 -4.365 1.184 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.129 -4.737 2.564 1.00 0.00 H new ATOM 0 HD21 ASN A 28 14.057 -2.952 4.937 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.744 -4.100 4.660 1.00 0.00 H new ATOM 473 N GLY A 29 13.672 -7.714 4.095 1.00 0.00 N ATOM 474 CA GLY A 29 13.958 -8.176 5.441 1.00 0.00 C ATOM 475 C GLY A 29 14.157 -9.677 5.508 1.00 0.00 C ATOM 476 O GLY A 29 15.194 -10.152 5.971 1.00 0.00 O ATOM 0 H GLY A 29 13.142 -8.369 3.520 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.854 -7.677 5.811 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.139 -7.891 6.101 1.00 0.00 H new TER 480 GLY A 29