USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 223 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 10 TYR OH : rot 169:sc= -0.695 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 3 GLN : amide:sc=-0.00452 X(o=-0.0045,f=-0.004) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0038 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 69:sc= 1.01 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.356 K(o=-0.36,f=-3.1!) USER MOD Single : A 24 GLN : amide:sc= -1.64 X(o=-1.6,f=-1.6) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.09 K(o=-1.1,f=-3!) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -20.475 -19.551 -33.663 1.00 0.00 N ATOM 2 CA HIS A 1 -21.281 -18.349 -33.540 1.00 0.00 C ATOM 3 C HIS A 1 -21.086 -17.471 -34.778 1.00 0.00 C ATOM 4 O HIS A 1 -19.958 -17.138 -35.135 1.00 0.00 O ATOM 5 CB HIS A 1 -20.965 -17.613 -32.236 1.00 0.00 C ATOM 6 CG HIS A 1 -22.181 -17.307 -31.393 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.199 -16.474 -31.821 1.00 0.00 N ATOM 8 CD2 HIS A 1 -22.529 -17.733 -30.145 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.114 -16.408 -30.865 1.00 0.00 C ATOM 10 NE2 HIS A 1 -23.697 -17.188 -29.827 1.00 0.00 N ATOM 0 H1 HIS A 1 -20.609 -20.146 -32.821 1.00 0.00 H new ATOM 0 H2 HIS A 1 -20.766 -20.079 -34.510 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.472 -19.289 -33.746 1.00 0.00 H new ATOM 0 HA HIS A 1 -22.336 -18.619 -33.491 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.271 -18.216 -31.650 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.455 -16.679 -32.472 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -21.952 -18.400 -29.521 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -25.030 -15.837 -30.901 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -24.200 -17.329 -28.951 1.00 0.00 H new ATOM 18 N SER A 2 -22.204 -17.123 -35.399 1.00 0.00 N ATOM 19 CA SER A 2 -22.170 -16.290 -36.589 1.00 0.00 C ATOM 20 C SER A 2 -21.405 -14.997 -36.302 1.00 0.00 C ATOM 21 O SER A 2 -21.751 -14.259 -35.381 1.00 0.00 O ATOM 22 CB SER A 2 -23.584 -15.973 -37.080 1.00 0.00 C ATOM 23 OG SER A 2 -24.234 -17.122 -37.616 1.00 0.00 O ATOM 0 H SER A 2 -23.138 -17.403 -35.100 1.00 0.00 H new ATOM 0 HA SER A 2 -21.656 -16.841 -37.377 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.174 -15.575 -36.254 1.00 0.00 H new ATOM 0 HB3 SER A 2 -23.537 -15.195 -37.842 1.00 0.00 H new ATOM 0 HG SER A 2 -25.134 -16.878 -37.917 1.00 0.00 H new ATOM 29 N GLN A 3 -20.380 -14.762 -37.108 1.00 0.00 N ATOM 30 CA GLN A 3 -19.563 -13.570 -36.952 1.00 0.00 C ATOM 31 C GLN A 3 -19.716 -12.659 -38.171 1.00 0.00 C ATOM 32 O GLN A 3 -18.782 -12.504 -38.956 1.00 0.00 O ATOM 33 CB GLN A 3 -18.096 -13.938 -36.723 1.00 0.00 C ATOM 34 CG GLN A 3 -17.798 -14.099 -35.231 1.00 0.00 C ATOM 35 CD GLN A 3 -16.573 -14.989 -35.010 1.00 0.00 C ATOM 36 OE1 GLN A 3 -15.544 -14.844 -35.649 1.00 0.00 O ATOM 37 NE2 GLN A 3 -16.740 -15.915 -34.070 1.00 0.00 N ATOM 0 H GLN A 3 -20.096 -15.377 -37.871 1.00 0.00 H new ATOM 0 HA GLN A 3 -19.909 -13.028 -36.072 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -17.864 -14.866 -37.246 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -17.453 -13.165 -37.145 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -17.627 -13.120 -34.783 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -18.663 -14.533 -34.728 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -17.628 -15.982 -33.572 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -15.980 -16.558 -33.847 1.00 0.00 H new ATOM 46 N GLY A 4 -20.902 -12.078 -38.291 1.00 0.00 N ATOM 47 CA GLY A 4 -21.189 -11.186 -39.401 1.00 0.00 C ATOM 48 C GLY A 4 -20.457 -9.853 -39.237 1.00 0.00 C ATOM 49 O GLY A 4 -19.239 -9.826 -39.063 1.00 0.00 O ATOM 0 H GLY A 4 -21.674 -12.208 -37.638 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.889 -11.657 -40.337 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -22.263 -11.010 -39.462 1.00 0.00 H new ATOM 53 N THR A 5 -21.230 -8.778 -39.297 1.00 0.00 N ATOM 54 CA THR A 5 -20.670 -7.445 -39.157 1.00 0.00 C ATOM 55 C THR A 5 -19.608 -7.425 -38.056 1.00 0.00 C ATOM 56 O THR A 5 -19.590 -8.299 -37.190 1.00 0.00 O ATOM 57 CB THR A 5 -21.824 -6.472 -38.905 1.00 0.00 C ATOM 58 OG1 THR A 5 -22.624 -7.128 -37.926 1.00 0.00 O ATOM 59 CG2 THR A 5 -22.751 -6.337 -40.115 1.00 0.00 C ATOM 0 H THR A 5 -22.240 -8.804 -39.441 1.00 0.00 H new ATOM 0 HA THR A 5 -20.156 -7.135 -40.067 1.00 0.00 H new ATOM 0 HB THR A 5 -21.422 -5.493 -38.645 1.00 0.00 H new ATOM 0 HG1 THR A 5 -23.395 -6.565 -37.703 1.00 0.00 H new ATOM 0 HG21 THR A 5 -23.552 -5.635 -39.883 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.183 -5.969 -40.969 1.00 0.00 H new ATOM 0 HG23 THR A 5 -23.179 -7.310 -40.356 1.00 0.00 H new ATOM 67 N PHE A 6 -18.748 -6.419 -38.125 1.00 0.00 N ATOM 68 CA PHE A 6 -17.686 -6.274 -37.144 1.00 0.00 C ATOM 69 C PHE A 6 -18.255 -5.944 -35.763 1.00 0.00 C ATOM 70 O PHE A 6 -18.119 -6.730 -34.827 1.00 0.00 O ATOM 71 CB PHE A 6 -16.803 -5.115 -37.610 1.00 0.00 C ATOM 72 CG PHE A 6 -16.288 -5.261 -39.043 1.00 0.00 C ATOM 73 CD1 PHE A 6 -15.520 -6.331 -39.384 1.00 0.00 C ATOM 74 CD2 PHE A 6 -16.597 -4.322 -39.976 1.00 0.00 C ATOM 75 CE1 PHE A 6 -15.042 -6.467 -40.714 1.00 0.00 C ATOM 76 CE2 PHE A 6 -16.119 -4.458 -41.306 1.00 0.00 C ATOM 77 CZ PHE A 6 -15.352 -5.527 -41.647 1.00 0.00 C ATOM 0 H PHE A 6 -18.765 -5.697 -38.845 1.00 0.00 H new ATOM 0 HA PHE A 6 -17.126 -7.205 -37.062 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -17.369 -4.187 -37.531 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -15.951 -5.027 -36.936 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -15.274 -7.077 -38.643 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -17.206 -3.472 -39.706 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.433 -7.316 -40.985 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.365 -3.712 -42.047 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.989 -5.630 -42.659 1.00 0.00 H new ATOM 87 N THR A 7 -18.881 -4.779 -35.679 1.00 0.00 N ATOM 88 CA THR A 7 -19.471 -4.335 -34.428 1.00 0.00 C ATOM 89 C THR A 7 -20.191 -5.494 -33.737 1.00 0.00 C ATOM 90 O THR A 7 -21.244 -5.936 -34.194 1.00 0.00 O ATOM 91 CB THR A 7 -20.385 -3.146 -34.733 1.00 0.00 C ATOM 92 OG1 THR A 7 -20.556 -2.507 -33.470 1.00 0.00 O ATOM 93 CG2 THR A 7 -21.799 -3.581 -35.124 1.00 0.00 C ATOM 0 H THR A 7 -18.992 -4.129 -36.457 1.00 0.00 H new ATOM 0 HA THR A 7 -18.707 -4.004 -33.725 1.00 0.00 H new ATOM 0 HB THR A 7 -19.952 -2.552 -35.537 1.00 0.00 H new ATOM 0 HG1 THR A 7 -21.135 -1.723 -33.576 1.00 0.00 H new ATOM 0 HG21 THR A 7 -22.407 -2.700 -35.330 1.00 0.00 H new ATOM 0 HG22 THR A 7 -21.754 -4.207 -36.015 1.00 0.00 H new ATOM 0 HG23 THR A 7 -22.245 -4.146 -34.306 1.00 0.00 H new ATOM 101 N SER A 8 -19.594 -5.954 -32.647 1.00 0.00 N ATOM 102 CA SER A 8 -20.166 -7.054 -31.889 1.00 0.00 C ATOM 103 C SER A 8 -19.291 -7.360 -30.672 1.00 0.00 C ATOM 104 O SER A 8 -18.065 -7.384 -30.774 1.00 0.00 O ATOM 105 CB SER A 8 -20.320 -8.302 -32.759 1.00 0.00 C ATOM 106 OG SER A 8 -21.198 -9.258 -32.171 1.00 0.00 O ATOM 0 H SER A 8 -18.721 -5.585 -32.271 1.00 0.00 H new ATOM 0 HA SER A 8 -21.158 -6.757 -31.550 1.00 0.00 H new ATOM 0 HB2 SER A 8 -20.700 -8.016 -33.740 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.342 -8.757 -32.917 1.00 0.00 H new ATOM 0 HG SER A 8 -21.271 -10.039 -32.758 1.00 0.00 H new ATOM 112 N ASP A 9 -19.954 -7.586 -29.547 1.00 0.00 N ATOM 113 CA ASP A 9 -19.252 -7.890 -28.312 1.00 0.00 C ATOM 114 C ASP A 9 -18.340 -6.718 -27.948 1.00 0.00 C ATOM 115 O ASP A 9 -18.723 -5.848 -27.167 1.00 0.00 O ATOM 116 CB ASP A 9 -18.380 -9.138 -28.467 1.00 0.00 C ATOM 117 CG ASP A 9 -17.216 -9.239 -27.480 1.00 0.00 C ATOM 118 OD1 ASP A 9 -17.296 -8.748 -26.344 1.00 0.00 O ATOM 119 OD2 ASP A 9 -16.177 -9.862 -27.924 1.00 0.00 O ATOM 0 H ASP A 9 -20.970 -7.565 -29.465 1.00 0.00 H new ATOM 0 HA ASP A 9 -19.996 -8.065 -27.535 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -19.010 -10.020 -28.354 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -17.980 -9.160 -29.481 1.00 0.00 H new ATOM 125 N TYR A 10 -17.150 -6.732 -28.530 1.00 0.00 N ATOM 126 CA TYR A 10 -16.180 -5.680 -28.276 1.00 0.00 C ATOM 127 C TYR A 10 -16.857 -4.310 -28.225 1.00 0.00 C ATOM 128 O TYR A 10 -17.738 -4.018 -29.032 1.00 0.00 O ATOM 129 CB TYR A 10 -15.206 -5.711 -29.457 1.00 0.00 C ATOM 130 CG TYR A 10 -15.669 -4.896 -30.666 1.00 0.00 C ATOM 131 CD1 TYR A 10 -15.715 -3.518 -30.593 1.00 0.00 C ATOM 132 CD2 TYR A 10 -16.041 -5.538 -31.829 1.00 0.00 C ATOM 133 CE1 TYR A 10 -16.151 -2.751 -31.731 1.00 0.00 C ATOM 134 CE2 TYR A 10 -16.477 -4.771 -32.968 1.00 0.00 C ATOM 135 CZ TYR A 10 -16.510 -3.415 -32.862 1.00 0.00 C ATOM 136 OH TYR A 10 -16.922 -2.691 -33.937 1.00 0.00 O ATOM 0 H TYR A 10 -16.835 -7.455 -29.177 1.00 0.00 H new ATOM 0 HA TYR A 10 -15.683 -5.839 -27.319 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.238 -5.334 -29.127 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.057 -6.746 -29.765 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -15.424 -3.015 -29.682 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -16.005 -6.616 -31.886 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -16.192 -1.673 -31.687 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -16.771 -5.261 -33.885 1.00 0.00 H new ATOM 0 HH TYR A 10 -16.978 -3.274 -34.722 1.00 0.00 H new ATOM 146 N SER A 11 -16.421 -3.505 -27.267 1.00 0.00 N ATOM 147 CA SER A 11 -16.974 -2.172 -27.100 1.00 0.00 C ATOM 148 C SER A 11 -16.775 -1.700 -25.658 1.00 0.00 C ATOM 149 O SER A 11 -17.609 -1.965 -24.793 1.00 0.00 O ATOM 150 CB SER A 11 -18.459 -2.142 -27.467 1.00 0.00 C ATOM 151 OG SER A 11 -18.663 -1.807 -28.837 1.00 0.00 O ATOM 0 H SER A 11 -15.691 -3.751 -26.598 1.00 0.00 H new ATOM 0 HA SER A 11 -16.447 -1.496 -27.773 1.00 0.00 H new ATOM 0 HB2 SER A 11 -18.903 -3.116 -27.262 1.00 0.00 H new ATOM 0 HB3 SER A 11 -18.974 -1.418 -26.836 1.00 0.00 H new ATOM 0 HG SER A 11 -18.343 -2.539 -29.404 1.00 0.00 H new ATOM 157 N LYS A 12 -15.665 -1.009 -25.443 1.00 0.00 N ATOM 158 CA LYS A 12 -15.345 -0.497 -24.122 1.00 0.00 C ATOM 159 C LYS A 12 -14.928 -1.659 -23.217 1.00 0.00 C ATOM 160 O LYS A 12 -13.812 -1.678 -22.701 1.00 0.00 O ATOM 161 CB LYS A 12 -16.512 0.324 -23.569 1.00 0.00 C ATOM 162 CG LYS A 12 -16.971 1.375 -24.582 1.00 0.00 C ATOM 163 CD LYS A 12 -18.491 1.344 -24.752 1.00 0.00 C ATOM 164 CE LYS A 12 -19.173 2.296 -23.768 1.00 0.00 C ATOM 165 NZ LYS A 12 -19.944 1.535 -22.760 1.00 0.00 N ATOM 0 H LYS A 12 -14.976 -0.792 -26.163 1.00 0.00 H new ATOM 0 HA LYS A 12 -14.499 0.188 -24.173 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -17.343 -0.338 -23.324 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -16.210 0.813 -22.643 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -16.658 2.365 -24.251 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -16.490 1.194 -25.543 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -18.752 1.623 -25.773 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -18.857 0.329 -24.595 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -18.424 2.913 -23.272 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -19.836 2.972 -24.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -20.400 2.197 -22.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -20.671 0.965 -23.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -19.303 0.908 -22.233 1.00 0.00 H new ATOM 178 N TYR A 13 -15.848 -2.599 -23.053 1.00 0.00 N ATOM 179 CA TYR A 13 -15.589 -3.761 -22.220 1.00 0.00 C ATOM 180 C TYR A 13 -14.154 -4.258 -22.402 1.00 0.00 C ATOM 181 O TYR A 13 -13.543 -4.761 -21.460 1.00 0.00 O ATOM 182 CB TYR A 13 -16.557 -4.846 -22.698 1.00 0.00 C ATOM 183 CG TYR A 13 -17.892 -4.862 -21.951 1.00 0.00 C ATOM 184 CD1 TYR A 13 -18.769 -3.805 -22.083 1.00 0.00 C ATOM 185 CD2 TYR A 13 -18.218 -5.934 -21.145 1.00 0.00 C ATOM 186 CE1 TYR A 13 -20.026 -3.821 -21.380 1.00 0.00 C ATOM 187 CE2 TYR A 13 -19.475 -5.949 -20.442 1.00 0.00 C ATOM 188 CZ TYR A 13 -20.317 -4.892 -20.594 1.00 0.00 C ATOM 189 OH TYR A 13 -21.503 -4.906 -19.930 1.00 0.00 O ATOM 0 H TYR A 13 -16.773 -2.579 -23.483 1.00 0.00 H new ATOM 0 HA TYR A 13 -15.723 -3.516 -21.166 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -16.749 -4.704 -23.761 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -16.079 -5.819 -22.588 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -18.513 -2.966 -22.713 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -17.531 -6.761 -21.042 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -20.722 -3.001 -21.475 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -19.743 -6.781 -19.808 1.00 0.00 H new ATOM 0 HH TYR A 13 -21.576 -5.733 -19.409 1.00 0.00 H new ATOM 199 N LEU A 14 -13.657 -4.100 -23.620 1.00 0.00 N ATOM 200 CA LEU A 14 -12.305 -4.526 -23.938 1.00 0.00 C ATOM 201 C LEU A 14 -11.376 -4.171 -22.775 1.00 0.00 C ATOM 202 O LEU A 14 -11.632 -3.218 -22.041 1.00 0.00 O ATOM 203 CB LEU A 14 -11.860 -3.942 -25.280 1.00 0.00 C ATOM 204 CG LEU A 14 -12.663 -4.388 -26.505 1.00 0.00 C ATOM 205 CD1 LEU A 14 -12.833 -3.237 -27.498 1.00 0.00 C ATOM 206 CD2 LEU A 14 -12.029 -5.619 -27.157 1.00 0.00 C ATOM 0 H LEU A 14 -14.167 -3.683 -24.399 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.266 -5.609 -24.059 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.908 -2.855 -25.215 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.815 -4.206 -25.440 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.660 -4.677 -26.173 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.407 -3.581 -28.359 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.361 -2.415 -27.015 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -11.853 -2.894 -27.829 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.618 -5.915 -28.025 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.013 -5.381 -27.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.003 -6.438 -26.439 1.00 0.00 H new ATOM 218 N ASP A 15 -10.317 -4.957 -22.644 1.00 0.00 N ATOM 219 CA ASP A 15 -9.349 -4.737 -21.583 1.00 0.00 C ATOM 220 C ASP A 15 -8.029 -4.262 -22.193 1.00 0.00 C ATOM 221 O ASP A 15 -7.191 -5.076 -22.578 1.00 0.00 O ATOM 222 CB ASP A 15 -9.076 -6.029 -20.811 1.00 0.00 C ATOM 223 CG ASP A 15 -8.751 -5.839 -19.328 1.00 0.00 C ATOM 224 OD1 ASP A 15 -9.376 -5.022 -18.636 1.00 0.00 O ATOM 225 OD2 ASP A 15 -7.798 -6.584 -18.879 1.00 0.00 O ATOM 0 H ASP A 15 -10.108 -5.747 -23.255 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.758 -3.990 -20.903 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.948 -6.677 -20.896 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.245 -6.550 -21.286 1.00 0.00 H new ATOM 231 N SER A 16 -7.885 -2.947 -22.263 1.00 0.00 N ATOM 232 CA SER A 16 -6.680 -2.355 -22.820 1.00 0.00 C ATOM 233 C SER A 16 -5.454 -2.825 -22.034 1.00 0.00 C ATOM 234 O SER A 16 -5.583 -3.562 -21.058 1.00 0.00 O ATOM 235 CB SER A 16 -6.763 -0.827 -22.810 1.00 0.00 C ATOM 236 OG SER A 16 -7.855 -0.347 -23.590 1.00 0.00 O ATOM 0 H SER A 16 -8.582 -2.275 -21.943 1.00 0.00 H new ATOM 0 HA SER A 16 -6.586 -2.681 -23.856 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.869 -0.476 -21.783 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.832 -0.411 -23.195 1.00 0.00 H new ATOM 0 HG SER A 16 -7.875 0.632 -23.557 1.00 0.00 H new ATOM 242 N ARG A 17 -4.293 -2.378 -22.489 1.00 0.00 N ATOM 243 CA ARG A 17 -3.045 -2.743 -21.841 1.00 0.00 C ATOM 244 C ARG A 17 -1.964 -1.706 -22.148 1.00 0.00 C ATOM 245 O ARG A 17 -0.896 -2.047 -22.654 1.00 0.00 O ATOM 246 CB ARG A 17 -2.566 -4.121 -22.305 1.00 0.00 C ATOM 247 CG ARG A 17 -3.124 -5.226 -21.405 1.00 0.00 C ATOM 248 CD ARG A 17 -2.434 -6.562 -21.687 1.00 0.00 C ATOM 249 NE ARG A 17 -2.883 -7.580 -20.711 1.00 0.00 N ATOM 250 CZ ARG A 17 -2.583 -8.894 -20.795 1.00 0.00 C ATOM 251 NH1 ARG A 17 -1.829 -9.361 -21.813 1.00 0.00 N ATOM 252 NH2 ARG A 17 -3.038 -9.714 -19.867 1.00 0.00 N ATOM 0 H ARG A 17 -4.190 -1.766 -23.299 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.227 -2.776 -20.767 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.880 -4.292 -23.335 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.477 -4.154 -22.295 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.984 -4.954 -20.359 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.197 -5.325 -21.567 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.663 -6.892 -22.700 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.352 -6.442 -21.628 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.455 -7.270 -19.926 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.481 -8.720 -22.526 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.607 -10.355 -21.869 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.607 -9.352 -19.101 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.821 -10.709 -19.915 1.00 0.00 H new ATOM 265 N ARG A 18 -2.277 -0.459 -21.829 1.00 0.00 N ATOM 266 CA ARG A 18 -1.346 0.631 -22.064 1.00 0.00 C ATOM 267 C ARG A 18 0.022 0.299 -21.466 1.00 0.00 C ATOM 268 O ARG A 18 1.014 0.208 -22.188 1.00 0.00 O ATOM 269 CB ARG A 18 -1.859 1.936 -21.452 1.00 0.00 C ATOM 270 CG ARG A 18 -2.284 2.923 -22.542 1.00 0.00 C ATOM 271 CD ARG A 18 -2.867 4.198 -21.929 1.00 0.00 C ATOM 272 NE ARG A 18 -1.793 5.194 -21.717 1.00 0.00 N ATOM 273 CZ ARG A 18 -1.348 6.042 -22.669 1.00 0.00 C ATOM 274 NH1 ARG A 18 -1.882 6.022 -23.909 1.00 0.00 N ATOM 275 NH2 ARG A 18 -0.383 6.891 -22.369 1.00 0.00 N ATOM 0 H ARG A 18 -3.163 -0.179 -21.409 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.253 0.761 -23.142 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.704 1.727 -20.796 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.080 2.383 -20.835 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.426 3.174 -23.165 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.024 2.456 -23.192 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.632 4.611 -22.586 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.352 3.967 -20.981 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.362 5.243 -20.794 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.628 5.363 -24.133 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.540 6.666 -24.622 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.015 6.900 -21.430 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.035 7.538 -23.076 1.00 0.00 H new ATOM 288 N ALA A 19 0.032 0.126 -20.152 1.00 0.00 N ATOM 289 CA ALA A 19 1.262 -0.195 -19.448 1.00 0.00 C ATOM 290 C ALA A 19 1.797 -1.537 -19.952 1.00 0.00 C ATOM 291 O ALA A 19 1.770 -1.810 -21.151 1.00 0.00 O ATOM 292 CB ALA A 19 1.002 -0.199 -17.941 1.00 0.00 C ATOM 0 H ALA A 19 -0.793 0.202 -19.556 1.00 0.00 H new ATOM 0 HA ALA A 19 2.025 0.559 -19.644 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.925 -0.440 -17.413 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.652 0.785 -17.630 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.244 -0.945 -17.705 1.00 0.00 H new ATOM 298 N GLN A 20 2.272 -2.339 -19.010 1.00 0.00 N ATOM 299 CA GLN A 20 2.813 -3.646 -19.342 1.00 0.00 C ATOM 300 C GLN A 20 3.980 -3.504 -20.322 1.00 0.00 C ATOM 301 O GLN A 20 3.804 -3.007 -21.434 1.00 0.00 O ATOM 302 CB GLN A 20 1.727 -4.560 -19.912 1.00 0.00 C ATOM 303 CG GLN A 20 1.814 -5.961 -19.304 1.00 0.00 C ATOM 304 CD GLN A 20 2.116 -7.008 -20.378 1.00 0.00 C ATOM 305 OE1 GLN A 20 2.263 -6.706 -21.551 1.00 0.00 O ATOM 306 NE2 GLN A 20 2.200 -8.251 -19.913 1.00 0.00 N ATOM 0 H GLN A 20 2.293 -2.109 -18.017 1.00 0.00 H new ATOM 0 HA GLN A 20 3.186 -4.106 -18.427 1.00 0.00 H new ATOM 0 HB2 GLN A 20 0.745 -4.133 -19.711 1.00 0.00 H new ATOM 0 HB3 GLN A 20 1.831 -4.623 -20.995 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.592 -5.982 -18.541 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.875 -6.205 -18.808 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.066 -8.434 -18.918 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.398 -9.022 -20.551 1.00 0.00 H new ATOM 315 N ASP A 21 5.145 -3.948 -19.874 1.00 0.00 N ATOM 316 CA ASP A 21 6.340 -3.877 -20.698 1.00 0.00 C ATOM 317 C ASP A 21 6.547 -2.435 -21.165 1.00 0.00 C ATOM 318 O ASP A 21 7.287 -2.186 -22.115 1.00 0.00 O ATOM 319 CB ASP A 21 6.207 -4.761 -21.939 1.00 0.00 C ATOM 320 CG ASP A 21 7.520 -5.354 -22.455 1.00 0.00 C ATOM 321 OD1 ASP A 21 8.563 -4.683 -22.463 1.00 0.00 O ATOM 322 OD2 ASP A 21 7.443 -6.574 -22.865 1.00 0.00 O ATOM 0 H ASP A 21 5.287 -4.358 -18.951 1.00 0.00 H new ATOM 0 HA ASP A 21 7.183 -4.221 -20.099 1.00 0.00 H new ATOM 0 HB2 ASP A 21 5.521 -5.578 -21.713 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.752 -4.174 -22.737 1.00 0.00 H new ATOM 328 N PHE A 22 5.879 -1.522 -20.475 1.00 0.00 N ATOM 329 CA PHE A 22 5.980 -0.111 -20.807 1.00 0.00 C ATOM 330 C PHE A 22 6.136 0.740 -19.545 1.00 0.00 C ATOM 331 O PHE A 22 6.979 1.634 -19.494 1.00 0.00 O ATOM 332 CB PHE A 22 4.679 0.277 -21.512 1.00 0.00 C ATOM 333 CG PHE A 22 4.742 0.171 -23.037 1.00 0.00 C ATOM 334 CD1 PHE A 22 4.949 -1.037 -23.626 1.00 0.00 C ATOM 335 CD2 PHE A 22 4.592 1.284 -23.804 1.00 0.00 C ATOM 336 CE1 PHE A 22 5.008 -1.136 -25.042 1.00 0.00 C ATOM 337 CE2 PHE A 22 4.651 1.185 -25.219 1.00 0.00 C ATOM 338 CZ PHE A 22 4.857 -0.023 -25.808 1.00 0.00 C ATOM 0 H PHE A 22 5.266 -1.732 -19.687 1.00 0.00 H new ATOM 0 HA PHE A 22 6.852 0.061 -21.438 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.875 -0.362 -21.147 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.421 1.300 -21.240 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.069 -1.921 -23.017 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.428 2.244 -23.336 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.173 -2.095 -25.510 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.532 2.069 -25.828 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.901 -0.098 -26.884 1.00 0.00 H new ATOM 348 N VAL A 23 5.309 0.431 -18.556 1.00 0.00 N ATOM 349 CA VAL A 23 5.344 1.156 -17.298 1.00 0.00 C ATOM 350 C VAL A 23 6.599 0.757 -16.519 1.00 0.00 C ATOM 351 O VAL A 23 7.005 1.453 -15.589 1.00 0.00 O ATOM 352 CB VAL A 23 4.052 0.911 -16.516 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.260 1.157 -15.021 1.00 0.00 C ATOM 354 CG2 VAL A 23 2.910 1.772 -17.060 1.00 0.00 C ATOM 0 H VAL A 23 4.611 -0.312 -18.601 1.00 0.00 H new ATOM 0 HA VAL A 23 5.400 2.230 -17.478 1.00 0.00 H new ATOM 0 HB VAL A 23 3.775 -0.135 -16.647 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.326 0.976 -14.489 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.029 0.482 -14.645 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.574 2.189 -14.862 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.003 1.578 -16.487 1.00 0.00 H new ATOM 0 HG22 VAL A 23 3.176 2.826 -16.974 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.736 1.526 -18.108 1.00 0.00 H new ATOM 364 N GLN A 24 7.178 -0.363 -16.926 1.00 0.00 N ATOM 365 CA GLN A 24 8.379 -0.863 -16.278 1.00 0.00 C ATOM 366 C GLN A 24 9.611 -0.117 -16.794 1.00 0.00 C ATOM 367 O GLN A 24 10.737 -0.586 -16.636 1.00 0.00 O ATOM 368 CB GLN A 24 8.525 -2.372 -16.485 1.00 0.00 C ATOM 369 CG GLN A 24 8.877 -3.074 -15.172 1.00 0.00 C ATOM 370 CD GLN A 24 8.262 -4.474 -15.117 1.00 0.00 C ATOM 371 OE1 GLN A 24 7.847 -5.037 -16.117 1.00 0.00 O ATOM 372 NE2 GLN A 24 8.228 -5.003 -13.897 1.00 0.00 N ATOM 0 H GLN A 24 6.838 -0.939 -17.696 1.00 0.00 H new ATOM 0 HA GLN A 24 8.292 -0.683 -15.207 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.595 -2.780 -16.882 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.301 -2.568 -17.225 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.960 -3.144 -15.072 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.517 -2.481 -14.331 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.593 -4.477 -13.103 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.837 -5.935 -13.756 1.00 0.00 H new ATOM 381 N TRP A 25 9.356 1.033 -17.401 1.00 0.00 N ATOM 382 CA TRP A 25 10.430 1.849 -17.941 1.00 0.00 C ATOM 383 C TRP A 25 10.205 3.291 -17.482 1.00 0.00 C ATOM 384 O TRP A 25 11.118 3.931 -16.964 1.00 0.00 O ATOM 385 CB TRP A 25 10.511 1.711 -19.463 1.00 0.00 C ATOM 386 CG TRP A 25 11.569 2.605 -20.113 1.00 0.00 C ATOM 387 CD1 TRP A 25 12.900 2.541 -19.976 1.00 0.00 C ATOM 388 CD2 TRP A 25 11.328 3.707 -21.013 1.00 0.00 C ATOM 389 NE1 TRP A 25 13.533 3.517 -20.719 1.00 0.00 N ATOM 390 CE2 TRP A 25 12.546 4.249 -21.370 1.00 0.00 C ATOM 391 CE3 TRP A 25 10.121 4.229 -21.509 1.00 0.00 C ATOM 392 CZ2 TRP A 25 12.676 5.340 -22.238 1.00 0.00 C ATOM 393 CZ3 TRP A 25 10.267 5.320 -22.375 1.00 0.00 C ATOM 394 CH2 TRP A 25 11.486 5.876 -22.745 1.00 0.00 C ATOM 0 H TRP A 25 8.421 1.419 -17.531 1.00 0.00 H new ATOM 0 HA TRP A 25 11.397 1.512 -17.567 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.725 0.672 -19.713 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.537 1.948 -19.891 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.413 1.817 -19.361 1.00 0.00 H new ATOM 0 HE1 TRP A 25 14.539 3.673 -20.779 1.00 0.00 H new ATOM 0 HE3 TRP A 25 9.157 3.821 -21.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.641 5.746 -22.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 9.370 5.760 -22.784 1.00 0.00 H new ATOM 0 HH2 TRP A 25 11.515 6.718 -23.421 1.00 0.00 H new ATOM 405 N LEU A 26 8.983 3.761 -17.690 1.00 0.00 N ATOM 406 CA LEU A 26 8.627 5.115 -17.304 1.00 0.00 C ATOM 407 C LEU A 26 8.620 5.222 -15.778 1.00 0.00 C ATOM 408 O LEU A 26 8.514 6.317 -15.229 1.00 0.00 O ATOM 409 CB LEU A 26 7.305 5.527 -17.955 1.00 0.00 C ATOM 410 CG LEU A 26 7.329 5.695 -19.476 1.00 0.00 C ATOM 411 CD1 LEU A 26 8.678 6.245 -19.945 1.00 0.00 C ATOM 412 CD2 LEU A 26 6.969 4.384 -20.178 1.00 0.00 C ATOM 0 H LEU A 26 8.228 3.228 -18.121 1.00 0.00 H new ATOM 0 HA LEU A 26 9.371 5.823 -17.670 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.551 4.781 -17.704 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.982 6.468 -17.511 1.00 0.00 H new ATOM 0 HG LEU A 26 6.569 6.427 -19.751 1.00 0.00 H new ATOM 0 HD11 LEU A 26 8.669 6.355 -21.029 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.855 7.216 -19.483 1.00 0.00 H new ATOM 0 HD13 LEU A 26 9.472 5.556 -19.657 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.993 4.531 -21.258 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.688 3.613 -19.900 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.969 4.073 -19.877 1.00 0.00 H new ATOM 424 N MET A 27 8.734 4.068 -15.136 1.00 0.00 N ATOM 425 CA MET A 27 8.742 4.018 -13.684 1.00 0.00 C ATOM 426 C MET A 27 9.028 2.599 -13.186 1.00 0.00 C ATOM 427 O MET A 27 8.529 2.193 -12.138 1.00 0.00 O ATOM 428 CB MET A 27 7.387 4.483 -13.149 1.00 0.00 C ATOM 429 CG MET A 27 6.252 3.619 -13.703 1.00 0.00 C ATOM 430 SD MET A 27 4.690 4.458 -13.501 1.00 0.00 S ATOM 431 CE MET A 27 4.631 5.376 -15.030 1.00 0.00 C ATOM 0 H MET A 27 8.822 3.161 -15.595 1.00 0.00 H new ATOM 0 HA MET A 27 9.531 4.677 -13.321 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.386 4.436 -12.060 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.222 5.525 -13.423 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.427 3.408 -14.758 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.228 2.660 -13.186 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.712 5.960 -15.068 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.489 6.046 -15.086 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.656 4.683 -15.871 1.00 0.00 H new ATOM 441 N ASN A 28 9.830 1.884 -13.962 1.00 0.00 N ATOM 442 CA ASN A 28 10.188 0.520 -13.614 1.00 0.00 C ATOM 443 C ASN A 28 8.973 -0.180 -13.001 1.00 0.00 C ATOM 444 O ASN A 28 7.834 0.208 -13.254 1.00 0.00 O ATOM 445 CB ASN A 28 11.319 0.494 -12.584 1.00 0.00 C ATOM 446 CG ASN A 28 12.256 -0.691 -12.828 1.00 0.00 C ATOM 447 OD1 ASN A 28 12.311 -1.259 -13.907 1.00 0.00 O ATOM 448 ND2 ASN A 28 12.987 -1.030 -11.771 1.00 0.00 N ATOM 0 H ASN A 28 10.242 2.224 -14.831 1.00 0.00 H new ATOM 0 HA ASN A 28 10.516 0.014 -14.522 1.00 0.00 H new ATOM 0 HB2 ASN A 28 11.884 1.425 -12.635 1.00 0.00 H new ATOM 0 HB3 ASN A 28 10.900 0.430 -11.580 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.644 -1.808 -11.833 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.891 -0.512 -10.898 1.00 0.00 H new ATOM 455 N THR A 29 9.258 -1.201 -12.205 1.00 0.00 N ATOM 456 CA THR A 29 8.204 -1.959 -11.554 1.00 0.00 C ATOM 457 C THR A 29 7.010 -2.130 -12.496 1.00 0.00 C ATOM 458 O THR A 29 6.673 -3.249 -12.880 1.00 0.00 O ATOM 459 CB THR A 29 7.849 -1.249 -10.246 1.00 0.00 C ATOM 460 OG1 THR A 29 7.933 0.136 -10.570 1.00 0.00 O ATOM 461 CG2 THR A 29 8.915 -1.444 -9.166 1.00 0.00 C ATOM 0 H THR A 29 10.204 -1.520 -11.997 1.00 0.00 H new ATOM 0 HA THR A 29 8.535 -2.969 -11.313 1.00 0.00 H new ATOM 0 HB THR A 29 6.891 -1.618 -9.881 1.00 0.00 H new ATOM 0 HG1 THR A 29 7.716 0.671 -9.778 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.614 -0.920 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.025 -2.507 -8.951 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.866 -1.044 -9.517 1.00 0.00 H new TER 469 THR A 29