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 24 GLN : amide:sc= -2.03 X(o=-5.7,f=-6.2) USER MOD Set 1.2: A 29 THR OG1 : rot 37:sc= -3.72! USER MOD Single : A 1 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.3) 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= -0.0154 X(o=-0.015,f=-0.033) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 57:sc= 0.489 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -1.87! K(o=-1.9!,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.676 13.348 -25.239 1.00 0.00 N ATOM 2 CA HIS A 1 -8.739 14.050 -24.540 1.00 0.00 C ATOM 3 C HIS A 1 -10.085 13.400 -24.869 1.00 0.00 C ATOM 4 O HIS A 1 -10.927 14.007 -25.528 1.00 0.00 O ATOM 5 CB HIS A 1 -8.708 15.545 -24.864 1.00 0.00 C ATOM 6 CG HIS A 1 -8.634 16.435 -23.647 1.00 0.00 C ATOM 7 ND1 HIS A 1 -7.779 16.187 -22.587 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.317 17.574 -23.333 1.00 0.00 C ATOM 9 CE1 HIS A 1 -7.949 17.140 -21.682 1.00 0.00 C ATOM 10 NE2 HIS A 1 -8.902 17.998 -22.146 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.762 13.790 -25.015 1.00 0.00 H new ATOM 0 H2 HIS A 1 -7.662 12.352 -24.939 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.843 13.398 -26.264 1.00 0.00 H new ATOM 0 HA HIS A 1 -8.588 13.968 -23.464 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.850 15.750 -25.504 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -9.600 15.801 -25.435 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.068 18.050 -23.946 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.425 17.223 -20.742 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -9.240 18.829 -21.661 1.00 0.00 H new ATOM 18 N SER A 2 -10.246 12.174 -24.393 1.00 0.00 N ATOM 19 CA SER A 2 -11.475 11.435 -24.628 1.00 0.00 C ATOM 20 C SER A 2 -12.334 11.433 -23.362 1.00 0.00 C ATOM 21 O SER A 2 -13.482 11.876 -23.386 1.00 0.00 O ATOM 22 CB SER A 2 -11.179 10.001 -25.071 1.00 0.00 C ATOM 23 OG SER A 2 -11.729 9.714 -26.354 1.00 0.00 O ATOM 0 H SER A 2 -9.546 11.674 -23.846 1.00 0.00 H new ATOM 0 HA SER A 2 -12.023 11.928 -25.431 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.101 9.845 -25.096 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.586 9.304 -24.338 1.00 0.00 H new ATOM 0 HG SER A 2 -11.517 8.790 -26.602 1.00 0.00 H new ATOM 29 N GLN A 3 -11.746 10.931 -22.286 1.00 0.00 N ATOM 30 CA GLN A 3 -12.443 10.866 -21.013 1.00 0.00 C ATOM 31 C GLN A 3 -11.546 10.231 -19.949 1.00 0.00 C ATOM 32 O GLN A 3 -11.752 9.080 -19.565 1.00 0.00 O ATOM 33 CB GLN A 3 -13.761 10.100 -21.149 1.00 0.00 C ATOM 34 CG GLN A 3 -14.886 10.808 -20.393 1.00 0.00 C ATOM 35 CD GLN A 3 -15.565 9.858 -19.404 1.00 0.00 C ATOM 36 OE1 GLN A 3 -16.007 8.774 -19.748 1.00 0.00 O ATOM 37 NE2 GLN A 3 -15.623 10.324 -18.159 1.00 0.00 N ATOM 0 H GLN A 3 -10.794 10.565 -22.270 1.00 0.00 H new ATOM 0 HA GLN A 3 -12.682 11.882 -20.699 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.026 10.010 -22.202 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -13.639 9.088 -20.763 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -14.484 11.669 -19.858 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -15.622 11.188 -21.101 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -15.233 11.241 -17.939 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -16.057 9.765 -17.425 1.00 0.00 H new ATOM 46 N GLY A 4 -10.571 11.008 -19.502 1.00 0.00 N ATOM 47 CA GLY A 4 -9.642 10.535 -18.490 1.00 0.00 C ATOM 48 C GLY A 4 -8.693 11.653 -18.051 1.00 0.00 C ATOM 49 O GLY A 4 -7.477 11.527 -18.183 1.00 0.00 O ATOM 0 H GLY A 4 -10.404 11.962 -19.822 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.196 10.164 -17.628 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.066 9.697 -18.883 1.00 0.00 H new ATOM 53 N THR A 5 -9.286 12.722 -17.539 1.00 0.00 N ATOM 54 CA THR A 5 -8.510 13.861 -17.081 1.00 0.00 C ATOM 55 C THR A 5 -7.237 13.389 -16.375 1.00 0.00 C ATOM 56 O THR A 5 -7.161 12.249 -15.921 1.00 0.00 O ATOM 57 CB THR A 5 -9.412 14.722 -16.194 1.00 0.00 C ATOM 58 OG1 THR A 5 -9.849 13.830 -15.173 1.00 0.00 O ATOM 59 CG2 THR A 5 -10.703 15.139 -16.902 1.00 0.00 C ATOM 0 H THR A 5 -10.295 12.823 -17.431 1.00 0.00 H new ATOM 0 HA THR A 5 -8.173 14.472 -17.918 1.00 0.00 H new ATOM 0 HB THR A 5 -8.867 15.612 -15.878 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.438 14.307 -14.552 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.307 15.748 -16.229 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.459 15.717 -17.793 1.00 0.00 H new ATOM 0 HG23 THR A 5 -11.264 14.250 -17.189 1.00 0.00 H new ATOM 67 N PHE A 6 -6.268 14.291 -16.306 1.00 0.00 N ATOM 68 CA PHE A 6 -5.002 13.981 -15.664 1.00 0.00 C ATOM 69 C PHE A 6 -4.933 14.594 -14.264 1.00 0.00 C ATOM 70 O PHE A 6 -4.452 13.958 -13.328 1.00 0.00 O ATOM 71 CB PHE A 6 -3.900 14.593 -16.531 1.00 0.00 C ATOM 72 CG PHE A 6 -4.165 16.042 -16.944 1.00 0.00 C ATOM 73 CD1 PHE A 6 -3.794 17.062 -16.123 1.00 0.00 C ATOM 74 CD2 PHE A 6 -4.771 16.311 -18.131 1.00 0.00 C ATOM 75 CE1 PHE A 6 -4.040 18.407 -16.506 1.00 0.00 C ATOM 76 CE2 PHE A 6 -5.017 17.657 -18.514 1.00 0.00 C ATOM 77 CZ PHE A 6 -4.646 18.676 -17.693 1.00 0.00 C ATOM 0 H PHE A 6 -6.335 15.236 -16.684 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.889 12.901 -15.565 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.957 14.548 -15.987 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.779 13.987 -17.429 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.312 16.848 -15.180 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.065 15.502 -18.783 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.746 19.216 -15.854 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.498 17.871 -19.457 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.833 19.699 -17.984 1.00 0.00 H new ATOM 87 N THR A 7 -5.421 15.822 -14.166 1.00 0.00 N ATOM 88 CA THR A 7 -5.420 16.528 -12.896 1.00 0.00 C ATOM 89 C THR A 7 -5.913 15.610 -11.776 1.00 0.00 C ATOM 90 O THR A 7 -6.642 14.652 -12.028 1.00 0.00 O ATOM 91 CB THR A 7 -6.263 17.795 -13.059 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.823 18.643 -12.002 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.743 17.556 -12.754 1.00 0.00 C ATOM 0 H THR A 7 -5.820 16.346 -14.945 1.00 0.00 H new ATOM 0 HA THR A 7 -4.411 16.826 -12.609 1.00 0.00 H new ATOM 0 HB THR A 7 -6.158 18.173 -14.076 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.317 19.489 -12.034 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.296 18.486 -12.885 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.137 16.801 -13.434 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.851 17.211 -11.726 1.00 0.00 H new ATOM 101 N SER A 8 -5.496 15.935 -10.561 1.00 0.00 N ATOM 102 CA SER A 8 -5.886 15.152 -9.401 1.00 0.00 C ATOM 103 C SER A 8 -5.352 13.724 -9.531 1.00 0.00 C ATOM 104 O SER A 8 -5.285 13.180 -10.632 1.00 0.00 O ATOM 105 CB SER A 8 -7.406 15.138 -9.232 1.00 0.00 C ATOM 106 OG SER A 8 -7.809 14.390 -8.088 1.00 0.00 O ATOM 0 H SER A 8 -4.892 16.730 -10.355 1.00 0.00 H new ATOM 0 HA SER A 8 -5.454 15.615 -8.514 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.770 16.161 -9.143 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.866 14.713 -10.124 1.00 0.00 H new ATOM 0 HG SER A 8 -8.786 14.407 -8.014 1.00 0.00 H new ATOM 112 N ASP A 9 -4.987 13.157 -8.390 1.00 0.00 N ATOM 113 CA ASP A 9 -4.462 11.802 -8.362 1.00 0.00 C ATOM 114 C ASP A 9 -5.283 10.923 -9.307 1.00 0.00 C ATOM 115 O ASP A 9 -6.456 10.655 -9.050 1.00 0.00 O ATOM 116 CB ASP A 9 -4.556 11.204 -6.958 1.00 0.00 C ATOM 117 CG ASP A 9 -4.209 12.166 -5.820 1.00 0.00 C ATOM 118 OD1 ASP A 9 -4.919 13.153 -5.579 1.00 0.00 O ATOM 119 OD2 ASP A 9 -3.143 11.865 -5.158 1.00 0.00 O ATOM 0 H ASP A 9 -5.044 13.611 -7.478 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.417 11.838 -8.668 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.570 10.834 -6.804 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.890 10.343 -6.901 1.00 0.00 H new ATOM 125 N TYR A 10 -4.634 10.497 -10.381 1.00 0.00 N ATOM 126 CA TYR A 10 -5.289 9.653 -11.366 1.00 0.00 C ATOM 127 C TYR A 10 -4.326 8.594 -11.908 1.00 0.00 C ATOM 128 O TYR A 10 -3.160 8.553 -11.519 1.00 0.00 O ATOM 129 CB TYR A 10 -5.704 10.581 -12.509 1.00 0.00 C ATOM 130 CG TYR A 10 -4.582 10.881 -13.505 1.00 0.00 C ATOM 131 CD1 TYR A 10 -3.481 11.611 -13.105 1.00 0.00 C ATOM 132 CD2 TYR A 10 -4.671 10.422 -14.803 1.00 0.00 C ATOM 133 CE1 TYR A 10 -2.425 11.893 -14.043 1.00 0.00 C ATOM 134 CE2 TYR A 10 -3.616 10.704 -15.741 1.00 0.00 C ATOM 135 CZ TYR A 10 -2.545 11.426 -15.315 1.00 0.00 C ATOM 136 OH TYR A 10 -1.547 11.692 -16.200 1.00 0.00 O ATOM 0 H TYR A 10 -3.661 10.721 -10.591 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.138 9.133 -10.922 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.540 10.130 -13.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.064 11.520 -12.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.411 11.971 -12.089 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.533 9.851 -15.116 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.558 12.462 -13.743 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.674 10.350 -16.760 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.767 11.296 -17.069 1.00 0.00 H new ATOM 146 N SER A 11 -4.850 7.765 -12.799 1.00 0.00 N ATOM 147 CA SER A 11 -4.052 6.709 -13.398 1.00 0.00 C ATOM 148 C SER A 11 -3.823 5.586 -12.385 1.00 0.00 C ATOM 149 O SER A 11 -2.734 5.460 -11.828 1.00 0.00 O ATOM 150 CB SER A 11 -2.712 7.251 -13.902 1.00 0.00 C ATOM 151 OG SER A 11 -2.575 7.107 -15.313 1.00 0.00 O ATOM 0 H SER A 11 -5.817 7.803 -13.120 1.00 0.00 H new ATOM 0 HA SER A 11 -4.598 6.311 -14.253 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.623 8.304 -13.635 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.898 6.726 -13.403 1.00 0.00 H new ATOM 0 HG SER A 11 -1.708 7.466 -15.596 1.00 0.00 H new ATOM 157 N LYS A 12 -4.867 4.798 -12.178 1.00 0.00 N ATOM 158 CA LYS A 12 -4.794 3.689 -11.241 1.00 0.00 C ATOM 159 C LYS A 12 -6.210 3.223 -10.898 1.00 0.00 C ATOM 160 O LYS A 12 -6.466 2.024 -10.800 1.00 0.00 O ATOM 161 CB LYS A 12 -3.960 4.075 -10.018 1.00 0.00 C ATOM 162 CG LYS A 12 -4.310 5.485 -9.539 1.00 0.00 C ATOM 163 CD LYS A 12 -3.044 6.301 -9.264 1.00 0.00 C ATOM 164 CE LYS A 12 -3.246 7.242 -8.076 1.00 0.00 C ATOM 165 NZ LYS A 12 -2.917 6.554 -6.807 1.00 0.00 N ATOM 0 H LYS A 12 -5.769 4.905 -12.643 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.280 2.841 -11.693 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.135 3.360 -9.214 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.900 4.024 -10.265 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.915 5.989 -10.292 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.913 5.426 -8.633 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.210 5.628 -9.062 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.780 6.879 -10.150 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.616 8.124 -8.192 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.279 7.589 -8.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.060 7.208 -6.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.535 5.726 -6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.924 6.244 -6.827 1.00 0.00 H new ATOM 178 N TYR A 13 -7.093 4.196 -10.723 1.00 0.00 N ATOM 179 CA TYR A 13 -8.476 3.900 -10.392 1.00 0.00 C ATOM 180 C TYR A 13 -9.288 3.591 -11.652 1.00 0.00 C ATOM 181 O TYR A 13 -10.146 2.710 -11.641 1.00 0.00 O ATOM 182 CB TYR A 13 -9.034 5.166 -9.739 1.00 0.00 C ATOM 183 CG TYR A 13 -10.557 5.288 -9.816 1.00 0.00 C ATOM 184 CD1 TYR A 13 -11.356 4.387 -9.143 1.00 0.00 C ATOM 185 CD2 TYR A 13 -11.131 6.299 -10.559 1.00 0.00 C ATOM 186 CE1 TYR A 13 -12.790 4.501 -9.217 1.00 0.00 C ATOM 187 CE2 TYR A 13 -12.565 6.414 -10.632 1.00 0.00 C ATOM 188 CZ TYR A 13 -13.323 5.509 -9.957 1.00 0.00 C ATOM 189 OH TYR A 13 -14.677 5.617 -10.026 1.00 0.00 O ATOM 0 H TYR A 13 -6.877 5.190 -10.804 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.536 3.030 -9.737 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.731 5.186 -8.692 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.586 6.037 -10.217 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.906 3.596 -8.561 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.505 7.004 -11.086 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.427 3.802 -8.696 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.027 7.201 -11.209 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.916 6.383 -10.588 1.00 0.00 H new ATOM 199 N LEU A 14 -8.987 4.333 -12.707 1.00 0.00 N ATOM 200 CA LEU A 14 -9.677 4.149 -13.972 1.00 0.00 C ATOM 201 C LEU A 14 -8.887 3.170 -14.842 1.00 0.00 C ATOM 202 O LEU A 14 -7.879 2.618 -14.403 1.00 0.00 O ATOM 203 CB LEU A 14 -9.933 5.500 -14.644 1.00 0.00 C ATOM 204 CG LEU A 14 -8.733 6.445 -14.729 1.00 0.00 C ATOM 205 CD1 LEU A 14 -8.572 7.244 -13.434 1.00 0.00 C ATOM 206 CD2 LEU A 14 -7.458 5.681 -15.093 1.00 0.00 C ATOM 0 H LEU A 14 -8.275 5.063 -12.712 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.660 3.708 -13.808 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -10.299 5.317 -15.654 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -10.732 6.007 -14.103 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.919 7.162 -15.529 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.712 7.908 -13.521 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.471 7.835 -13.257 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.419 6.559 -12.600 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.620 6.376 -15.147 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.256 4.927 -14.332 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.589 5.195 -16.060 1.00 0.00 H new ATOM 218 N ASP A 15 -9.375 2.983 -16.060 1.00 0.00 N ATOM 219 CA ASP A 15 -8.727 2.080 -16.995 1.00 0.00 C ATOM 220 C ASP A 15 -7.209 2.227 -16.871 1.00 0.00 C ATOM 221 O ASP A 15 -6.717 3.252 -16.403 1.00 0.00 O ATOM 222 CB ASP A 15 -9.117 2.407 -18.438 1.00 0.00 C ATOM 223 CG ASP A 15 -9.319 1.192 -19.345 1.00 0.00 C ATOM 224 OD1 ASP A 15 -8.372 0.446 -19.635 1.00 0.00 O ATOM 225 OD2 ASP A 15 -10.527 1.021 -19.766 1.00 0.00 O ATOM 0 H ASP A 15 -10.212 3.442 -16.420 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.044 1.065 -16.757 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.038 2.990 -18.426 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.344 3.041 -18.872 1.00 0.00 H new ATOM 231 N SER A 16 -6.509 1.186 -17.299 1.00 0.00 N ATOM 232 CA SER A 16 -5.057 1.187 -17.242 1.00 0.00 C ATOM 233 C SER A 16 -4.491 0.223 -18.287 1.00 0.00 C ATOM 234 O SER A 16 -3.863 -0.776 -17.940 1.00 0.00 O ATOM 235 CB SER A 16 -4.561 0.805 -15.845 1.00 0.00 C ATOM 236 OG SER A 16 -4.969 -0.508 -15.474 1.00 0.00 O ATOM 0 H SER A 16 -6.920 0.337 -17.686 1.00 0.00 H new ATOM 0 HA SER A 16 -4.707 2.196 -17.460 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.473 0.868 -15.817 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.941 1.522 -15.117 1.00 0.00 H new ATOM 0 HG SER A 16 -4.648 -1.151 -16.140 1.00 0.00 H new ATOM 242 N ARG A 17 -4.736 0.557 -19.546 1.00 0.00 N ATOM 243 CA ARG A 17 -4.259 -0.267 -20.644 1.00 0.00 C ATOM 244 C ARG A 17 -2.934 0.279 -21.180 1.00 0.00 C ATOM 245 O ARG A 17 -2.018 -0.486 -21.478 1.00 0.00 O ATOM 246 CB ARG A 17 -5.281 -0.313 -21.782 1.00 0.00 C ATOM 247 CG ARG A 17 -6.140 -1.576 -21.696 1.00 0.00 C ATOM 248 CD ARG A 17 -7.222 -1.578 -22.777 1.00 0.00 C ATOM 249 NE ARG A 17 -8.164 -2.697 -22.549 1.00 0.00 N ATOM 250 CZ ARG A 17 -7.937 -3.969 -22.941 1.00 0.00 C ATOM 251 NH1 ARG A 17 -6.796 -4.294 -23.585 1.00 0.00 N ATOM 252 NH2 ARG A 17 -8.847 -4.890 -22.685 1.00 0.00 N ATOM 0 H ARG A 17 -5.258 1.386 -19.830 1.00 0.00 H new ATOM 0 HA ARG A 17 -4.112 -1.277 -20.261 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.920 0.569 -21.738 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.764 -0.285 -22.741 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.509 -2.458 -21.807 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.604 -1.638 -20.712 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -7.761 -0.630 -22.766 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.764 -1.672 -23.761 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.039 -2.494 -22.066 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.098 -3.576 -23.779 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.632 -5.257 -23.878 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.706 -4.636 -22.198 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.691 -5.856 -22.974 1.00 0.00 H new ATOM 265 N ARG A 18 -2.874 1.599 -21.287 1.00 0.00 N ATOM 266 CA ARG A 18 -1.676 2.256 -21.783 1.00 0.00 C ATOM 267 C ARG A 18 -0.440 1.726 -21.053 1.00 0.00 C ATOM 268 O ARG A 18 0.470 1.186 -21.679 1.00 0.00 O ATOM 269 CB ARG A 18 -1.762 3.772 -21.593 1.00 0.00 C ATOM 270 CG ARG A 18 -2.197 4.463 -22.887 1.00 0.00 C ATOM 271 CD ARG A 18 -1.001 4.703 -23.810 1.00 0.00 C ATOM 272 NE ARG A 18 -0.950 6.126 -24.213 1.00 0.00 N ATOM 273 CZ ARG A 18 -0.331 7.092 -23.502 1.00 0.00 C ATOM 274 NH1 ARG A 18 0.296 6.795 -22.343 1.00 0.00 N ATOM 275 NH2 ARG A 18 -0.348 8.331 -23.956 1.00 0.00 N ATOM 0 H ARG A 18 -3.635 2.231 -21.039 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.594 2.039 -22.848 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.470 4.003 -20.797 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.792 4.158 -21.278 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.939 3.850 -23.399 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.676 5.413 -22.652 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.077 4.427 -23.301 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.080 4.069 -24.693 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.411 6.394 -25.082 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.304 5.835 -21.999 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.761 7.531 -21.812 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.824 8.547 -24.832 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.115 9.073 -23.431 1.00 0.00 H new ATOM 288 N ALA A 19 -0.448 1.900 -19.739 1.00 0.00 N ATOM 289 CA ALA A 19 0.661 1.446 -18.918 1.00 0.00 C ATOM 290 C ALA A 19 0.792 -0.074 -19.039 1.00 0.00 C ATOM 291 O ALA A 19 0.690 -0.624 -20.134 1.00 0.00 O ATOM 292 CB ALA A 19 0.446 1.899 -17.473 1.00 0.00 C ATOM 0 H ALA A 19 -1.205 2.349 -19.223 1.00 0.00 H new ATOM 0 HA ALA A 19 1.597 1.886 -19.262 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.278 1.558 -16.857 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.390 2.987 -17.437 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.484 1.475 -17.093 1.00 0.00 H new ATOM 298 N GLN A 20 1.014 -0.709 -17.898 1.00 0.00 N ATOM 299 CA GLN A 20 1.160 -2.154 -17.862 1.00 0.00 C ATOM 300 C GLN A 20 2.303 -2.596 -18.778 1.00 0.00 C ATOM 301 O GLN A 20 2.231 -2.422 -19.994 1.00 0.00 O ATOM 302 CB GLN A 20 -0.150 -2.847 -18.246 1.00 0.00 C ATOM 303 CG GLN A 20 -0.490 -3.964 -17.258 1.00 0.00 C ATOM 304 CD GLN A 20 -1.686 -3.579 -16.385 1.00 0.00 C ATOM 305 OE1 GLN A 20 -2.834 -3.671 -16.785 1.00 0.00 O ATOM 306 NE2 GLN A 20 -1.353 -3.143 -15.173 1.00 0.00 N ATOM 0 H GLN A 20 1.096 -0.249 -16.991 1.00 0.00 H new ATOM 0 HA GLN A 20 1.404 -2.449 -16.842 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.959 -2.117 -18.267 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.066 -3.259 -19.252 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.714 -4.881 -17.803 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.374 -4.171 -16.627 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.371 -3.091 -14.902 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.080 -2.861 -14.515 1.00 0.00 H new ATOM 315 N ASP A 21 3.330 -3.159 -18.160 1.00 0.00 N ATOM 316 CA ASP A 21 4.487 -3.627 -18.905 1.00 0.00 C ATOM 317 C ASP A 21 5.393 -2.438 -19.232 1.00 0.00 C ATOM 318 O ASP A 21 6.595 -2.479 -18.974 1.00 0.00 O ATOM 319 CB ASP A 21 4.066 -4.277 -20.224 1.00 0.00 C ATOM 320 CG ASP A 21 4.869 -5.519 -20.618 1.00 0.00 C ATOM 321 OD1 ASP A 21 4.876 -6.529 -19.898 1.00 0.00 O ATOM 322 OD2 ASP A 21 5.514 -5.421 -21.730 1.00 0.00 O ATOM 0 H ASP A 21 3.386 -3.302 -17.152 1.00 0.00 H new ATOM 0 HA ASP A 21 5.009 -4.361 -18.291 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.013 -4.550 -20.157 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.154 -3.538 -21.020 1.00 0.00 H new ATOM 328 N PHE A 22 4.781 -1.406 -19.795 1.00 0.00 N ATOM 329 CA PHE A 22 5.517 -0.207 -20.159 1.00 0.00 C ATOM 330 C PHE A 22 5.956 0.567 -18.915 1.00 0.00 C ATOM 331 O PHE A 22 6.911 1.340 -18.965 1.00 0.00 O ATOM 332 CB PHE A 22 4.569 0.667 -20.982 1.00 0.00 C ATOM 333 CG PHE A 22 5.226 1.328 -22.195 1.00 0.00 C ATOM 334 CD1 PHE A 22 5.892 0.569 -23.105 1.00 0.00 C ATOM 335 CD2 PHE A 22 5.145 2.676 -22.362 1.00 0.00 C ATOM 336 CE1 PHE A 22 6.502 1.183 -24.231 1.00 0.00 C ATOM 337 CE2 PHE A 22 5.755 3.289 -23.488 1.00 0.00 C ATOM 338 CZ PHE A 22 6.421 2.530 -24.399 1.00 0.00 C ATOM 0 H PHE A 22 3.784 -1.376 -20.008 1.00 0.00 H new ATOM 0 HA PHE A 22 6.412 -0.476 -20.720 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.733 0.057 -21.323 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.156 1.443 -20.338 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.957 -0.501 -22.972 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.617 3.279 -21.638 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.031 0.580 -24.954 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.690 4.359 -23.621 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.885 2.997 -25.255 1.00 0.00 H new ATOM 348 N VAL A 23 5.237 0.332 -17.827 1.00 0.00 N ATOM 349 CA VAL A 23 5.540 0.998 -16.572 1.00 0.00 C ATOM 350 C VAL A 23 6.983 0.688 -16.170 1.00 0.00 C ATOM 351 O VAL A 23 7.580 1.414 -15.377 1.00 0.00 O ATOM 352 CB VAL A 23 4.522 0.590 -15.504 1.00 0.00 C ATOM 353 CG1 VAL A 23 4.571 1.543 -14.308 1.00 0.00 C ATOM 354 CG2 VAL A 23 3.111 0.518 -16.091 1.00 0.00 C ATOM 0 H VAL A 23 4.446 -0.310 -17.789 1.00 0.00 H new ATOM 0 HA VAL A 23 5.459 2.079 -16.685 1.00 0.00 H new ATOM 0 HB VAL A 23 4.788 -0.406 -15.150 1.00 0.00 H new ATOM 0 HG11 VAL A 23 3.838 1.231 -13.564 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.568 1.522 -13.867 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.342 2.556 -14.640 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.407 0.226 -15.312 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.831 1.495 -16.486 1.00 0.00 H new ATOM 0 HG23 VAL A 23 3.088 -0.218 -16.895 1.00 0.00 H new ATOM 364 N GLN A 24 7.502 -0.392 -16.737 1.00 0.00 N ATOM 365 CA GLN A 24 8.865 -0.807 -16.448 1.00 0.00 C ATOM 366 C GLN A 24 9.857 0.030 -17.257 1.00 0.00 C ATOM 367 O GLN A 24 11.046 -0.284 -17.305 1.00 0.00 O ATOM 368 CB GLN A 24 9.053 -2.300 -16.724 1.00 0.00 C ATOM 369 CG GLN A 24 7.996 -3.130 -15.994 1.00 0.00 C ATOM 370 CD GLN A 24 8.303 -4.626 -16.103 1.00 0.00 C ATOM 371 OE1 GLN A 24 7.485 -5.424 -16.530 1.00 0.00 O ATOM 372 NE2 GLN A 24 9.523 -4.959 -15.693 1.00 0.00 N ATOM 0 H GLN A 24 7.004 -0.992 -17.395 1.00 0.00 H new ATOM 0 HA GLN A 24 9.059 -0.640 -15.388 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.990 -2.486 -17.796 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.048 -2.610 -16.405 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.960 -2.838 -14.944 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.012 -2.925 -16.416 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.158 -4.240 -15.347 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.824 -5.933 -15.725 1.00 0.00 H new ATOM 381 N TRP A 25 9.333 1.080 -17.873 1.00 0.00 N ATOM 382 CA TRP A 25 10.158 1.964 -18.678 1.00 0.00 C ATOM 383 C TRP A 25 10.043 3.376 -18.098 1.00 0.00 C ATOM 384 O TRP A 25 11.050 4.055 -17.905 1.00 0.00 O ATOM 385 CB TRP A 25 9.764 1.890 -20.154 1.00 0.00 C ATOM 386 CG TRP A 25 10.541 2.851 -21.055 1.00 0.00 C ATOM 387 CD1 TRP A 25 11.849 2.832 -21.348 1.00 0.00 C ATOM 388 CD2 TRP A 25 10.003 3.982 -21.774 1.00 0.00 C ATOM 389 NE1 TRP A 25 12.192 3.863 -22.199 1.00 0.00 N ATOM 390 CE2 TRP A 25 11.034 4.584 -22.467 1.00 0.00 C ATOM 391 CE3 TRP A 25 8.690 4.478 -21.837 1.00 0.00 C ATOM 392 CZ2 TRP A 25 10.858 5.716 -23.271 1.00 0.00 C ATOM 393 CZ3 TRP A 25 8.530 5.610 -22.645 1.00 0.00 C ATOM 394 CH2 TRP A 25 9.557 6.228 -23.349 1.00 0.00 C ATOM 0 H TRP A 25 8.347 1.338 -17.831 1.00 0.00 H new ATOM 0 HA TRP A 25 11.203 1.656 -18.641 1.00 0.00 H new ATOM 0 HB2 TRP A 25 9.917 0.871 -20.510 1.00 0.00 H new ATOM 0 HB3 TRP A 25 8.699 2.103 -20.246 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.547 2.102 -20.966 1.00 0.00 H new ATOM 0 HE1 TRP A 25 13.124 4.060 -22.564 1.00 0.00 H new ATOM 0 HE3 TRP A 25 7.869 4.022 -21.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.681 6.170 -23.803 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 7.540 6.033 -22.727 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.352 7.099 -23.954 1.00 0.00 H new ATOM 405 N LEU A 26 8.807 3.775 -17.838 1.00 0.00 N ATOM 406 CA LEU A 26 8.547 5.093 -17.285 1.00 0.00 C ATOM 407 C LEU A 26 9.089 5.157 -15.855 1.00 0.00 C ATOM 408 O LEU A 26 9.751 6.124 -15.482 1.00 0.00 O ATOM 409 CB LEU A 26 7.060 5.436 -17.394 1.00 0.00 C ATOM 410 CG LEU A 26 6.451 5.341 -18.795 1.00 0.00 C ATOM 411 CD1 LEU A 26 7.386 5.950 -19.842 1.00 0.00 C ATOM 412 CD2 LEU A 26 6.076 3.897 -19.132 1.00 0.00 C ATOM 0 H LEU A 26 7.974 3.209 -18.000 1.00 0.00 H new ATOM 0 HA LEU A 26 9.070 5.857 -17.860 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.505 4.772 -16.732 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.913 6.451 -17.024 1.00 0.00 H new ATOM 0 HG LEU A 26 5.530 5.924 -18.808 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.929 5.869 -20.828 1.00 0.00 H new ATOM 0 HD12 LEU A 26 7.560 7.000 -19.607 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.336 5.415 -19.837 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.645 3.857 -20.133 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.968 3.271 -19.095 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.347 3.532 -18.409 1.00 0.00 H new ATOM 424 N MET A 27 8.787 4.115 -15.094 1.00 0.00 N ATOM 425 CA MET A 27 9.236 4.041 -13.714 1.00 0.00 C ATOM 426 C MET A 27 8.620 2.835 -13.002 1.00 0.00 C ATOM 427 O MET A 27 7.553 2.943 -12.400 1.00 0.00 O ATOM 428 CB MET A 27 8.841 5.324 -12.980 1.00 0.00 C ATOM 429 CG MET A 27 7.373 5.671 -13.233 1.00 0.00 C ATOM 430 SD MET A 27 7.082 7.395 -12.869 1.00 0.00 S ATOM 431 CE MET A 27 5.786 7.745 -14.046 1.00 0.00 C ATOM 0 H MET A 27 8.237 3.315 -15.407 1.00 0.00 H new ATOM 0 HA MET A 27 10.320 3.928 -13.709 1.00 0.00 H new ATOM 0 HB2 MET A 27 9.010 5.202 -11.910 1.00 0.00 H new ATOM 0 HB3 MET A 27 9.475 6.146 -13.311 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.115 5.461 -14.271 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.731 5.046 -12.612 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.483 8.788 -13.954 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.152 7.561 -15.056 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.930 7.100 -13.847 1.00 0.00 H new ATOM 441 N ASN A 28 9.320 1.714 -13.094 1.00 0.00 N ATOM 442 CA ASN A 28 8.856 0.488 -12.466 1.00 0.00 C ATOM 443 C ASN A 28 9.861 -0.632 -12.739 1.00 0.00 C ATOM 444 O ASN A 28 10.610 -0.575 -13.714 1.00 0.00 O ATOM 445 CB ASN A 28 7.502 0.057 -13.032 1.00 0.00 C ATOM 446 CG ASN A 28 6.701 -0.733 -11.996 1.00 0.00 C ATOM 447 OD1 ASN A 28 6.450 -0.281 -10.891 1.00 0.00 O ATOM 448 ND2 ASN A 28 6.314 -1.935 -12.413 1.00 0.00 N ATOM 0 H ASN A 28 10.205 1.629 -13.594 1.00 0.00 H new ATOM 0 HA ASN A 28 8.757 0.674 -11.397 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.936 0.936 -13.341 1.00 0.00 H new ATOM 0 HB3 ASN A 28 7.654 -0.553 -13.922 1.00 0.00 H new ATOM 0 HD21 ASN A 28 5.773 -2.540 -11.795 1.00 0.00 H new ATOM 0 HD22 ASN A 28 6.558 -2.252 -13.351 1.00 0.00 H new ATOM 455 N THR A 29 9.846 -1.625 -11.862 1.00 0.00 N ATOM 456 CA THR A 29 10.747 -2.757 -11.997 1.00 0.00 C ATOM 457 C THR A 29 12.168 -2.275 -12.293 1.00 0.00 C ATOM 458 O THR A 29 13.038 -3.072 -12.642 1.00 0.00 O ATOM 459 CB THR A 29 10.182 -3.685 -13.074 1.00 0.00 C ATOM 460 OG1 THR A 29 10.025 -2.841 -14.211 1.00 0.00 O ATOM 461 CG2 THR A 29 8.760 -4.152 -12.758 1.00 0.00 C ATOM 0 H THR A 29 9.224 -1.669 -11.055 1.00 0.00 H new ATOM 0 HA THR A 29 10.817 -3.321 -11.067 1.00 0.00 H new ATOM 0 HB THR A 29 10.833 -4.553 -13.183 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.767 -2.202 -14.249 1.00 0.00 H new ATOM 0 HG21 THR A 29 8.407 -4.808 -13.554 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.757 -4.695 -11.813 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.101 -3.287 -12.682 1.00 0.00 H new TER 469 THR A 29