USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 237 hydrogens (10 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 NoAdj-H: A 15 SEP H : A 15 SEP N : A 14 LYS C :(H bumps) USER MOD NoAdj-H: A 21 SEP H2 : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD NoAdj-H: A 21 SEP H : A 21 SEP N : A 20 PRO C :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 75:sc= 2.19 USER MOD Set 1.2: A 9 SER OG : rot 145:sc= 2.12 USER MOD Set 2.1: A 1 MET CE :methyl 148:sc= -0.0943 (180deg=-0.0456) USER MOD Set 2.2: A 8 SER OG : rot -40:sc= 0.775 USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 55:sc= 1.19 USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 2.27 (180deg=2.13) USER MOD Single : A 17 ASN : amide:sc= -1.01 K(o=-1,f=-4.1!) USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0.0106 (180deg=0.00596) USER MOD Single : A 22 LYS NZ :NH3+ 140:sc= 1.16 (180deg=1) USER MOD Single : A 23 THR OG1 : rot 104:sc= 0.387 USER MOD Single : A 24 CYS SG : rot 174:sc= 0.444 USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 1.3 (180deg=1.13) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -30.909 20.541 -8.504 1.00 2.75 N ATOM 2 CA MET A 1 -30.900 21.361 -7.251 1.00 2.34 C ATOM 3 C MET A 1 -31.452 22.768 -7.528 1.00 1.65 C ATOM 4 O MET A 1 -31.859 23.076 -8.633 1.00 1.69 O ATOM 5 CB MET A 1 -29.427 21.432 -6.827 1.00 2.88 C ATOM 6 CG MET A 1 -29.202 20.550 -5.595 1.00 3.44 C ATOM 7 SD MET A 1 -30.206 21.162 -4.217 1.00 3.55 S ATOM 8 CE MET A 1 -29.067 22.454 -3.657 1.00 4.62 C ATOM 0 H1 MET A 1 -30.533 19.593 -8.301 1.00 2.75 H new ATOM 0 H2 MET A 1 -31.883 20.459 -8.858 1.00 2.75 H new ATOM 0 H3 MET A 1 -30.317 21.001 -9.224 1.00 2.75 H new ATOM 0 HA MET A 1 -31.526 20.925 -6.472 1.00 2.34 H new ATOM 0 HB2 MET A 1 -28.787 21.101 -7.645 1.00 2.88 H new ATOM 0 HB3 MET A 1 -29.152 22.463 -6.604 1.00 2.88 H new ATOM 0 HG2 MET A 1 -29.468 19.517 -5.821 1.00 3.44 H new ATOM 0 HG3 MET A 1 -28.147 20.555 -5.320 1.00 3.44 H new ATOM 0 HE1 MET A 1 -29.636 23.287 -3.245 1.00 4.62 H new ATOM 0 HE2 MET A 1 -28.407 22.050 -2.889 1.00 4.62 H new ATOM 0 HE3 MET A 1 -28.471 22.804 -4.500 1.00 4.62 H new ATOM 20 N ILE A 2 -31.468 23.621 -6.533 1.00 1.38 N ATOM 21 CA ILE A 2 -31.991 25.008 -6.735 1.00 0.91 C ATOM 22 C ILE A 2 -30.829 26.010 -6.757 1.00 0.71 C ATOM 23 O ILE A 2 -30.114 26.164 -5.782 1.00 0.90 O ATOM 24 CB ILE A 2 -32.917 25.266 -5.536 1.00 1.31 C ATOM 25 CG1 ILE A 2 -34.188 24.411 -5.668 1.00 1.67 C ATOM 26 CG2 ILE A 2 -33.306 26.750 -5.483 1.00 1.50 C ATOM 27 CD1 ILE A 2 -34.932 24.769 -6.960 1.00 1.81 C ATOM 0 H ILE A 2 -31.141 23.416 -5.589 1.00 1.38 H new ATOM 0 HA ILE A 2 -32.521 25.120 -7.681 1.00 0.91 H new ATOM 0 HB ILE A 2 -32.391 24.998 -4.620 1.00 1.31 H new ATOM 0 HG12 ILE A 2 -33.925 23.353 -5.672 1.00 1.67 H new ATOM 0 HG13 ILE A 2 -34.837 24.575 -4.808 1.00 1.67 H new ATOM 0 HG21 ILE A 2 -33.962 26.924 -4.630 1.00 1.50 H new ATOM 0 HG22 ILE A 2 -32.407 27.358 -5.379 1.00 1.50 H new ATOM 0 HG23 ILE A 2 -33.825 27.023 -6.402 1.00 1.50 H new ATOM 0 HD11 ILE A 2 -35.831 24.158 -7.044 1.00 1.81 H new ATOM 0 HD12 ILE A 2 -35.210 25.823 -6.939 1.00 1.81 H new ATOM 0 HD13 ILE A 2 -34.285 24.581 -7.817 1.00 1.81 H new ATOM 39 N SER A 3 -30.638 26.688 -7.865 1.00 0.78 N ATOM 40 CA SER A 3 -29.522 27.685 -7.969 1.00 1.05 C ATOM 41 C SER A 3 -29.596 28.698 -6.819 1.00 0.86 C ATOM 42 O SER A 3 -30.488 29.524 -6.764 1.00 1.07 O ATOM 43 CB SER A 3 -29.733 28.386 -9.313 1.00 1.64 C ATOM 44 OG SER A 3 -29.523 27.454 -10.367 1.00 2.40 O ATOM 0 H SER A 3 -31.209 26.594 -8.705 1.00 0.78 H new ATOM 0 HA SER A 3 -28.544 27.208 -7.907 1.00 1.05 H new ATOM 0 HB2 SER A 3 -30.742 28.794 -9.369 1.00 1.64 H new ATOM 0 HB3 SER A 3 -29.044 29.225 -9.411 1.00 1.64 H new ATOM 0 HG SER A 3 -29.659 27.899 -11.229 1.00 2.40 H new ATOM 50 N SER A 4 -28.667 28.632 -5.899 1.00 0.65 N ATOM 51 CA SER A 4 -28.677 29.579 -4.743 1.00 0.59 C ATOM 52 C SER A 4 -27.267 30.134 -4.502 1.00 0.66 C ATOM 53 O SER A 4 -26.408 30.078 -5.361 1.00 0.82 O ATOM 54 CB SER A 4 -29.128 28.739 -3.542 1.00 0.55 C ATOM 55 OG SER A 4 -30.394 28.142 -3.818 1.00 0.54 O ATOM 0 H SER A 4 -27.899 27.960 -5.899 1.00 0.65 H new ATOM 0 HA SER A 4 -29.334 30.431 -4.916 1.00 0.59 H new ATOM 0 HB2 SER A 4 -28.390 27.966 -3.330 1.00 0.55 H new ATOM 0 HB3 SER A 4 -29.197 29.366 -2.653 1.00 0.55 H new ATOM 0 HG SER A 4 -30.275 27.400 -4.447 1.00 0.54 H new ATOM 61 N VAL A 5 -27.029 30.658 -3.330 1.00 0.68 N ATOM 62 CA VAL A 5 -25.684 31.210 -2.998 1.00 0.78 C ATOM 63 C VAL A 5 -24.871 30.141 -2.239 1.00 0.73 C ATOM 64 O VAL A 5 -25.066 28.958 -2.440 1.00 0.69 O ATOM 65 CB VAL A 5 -25.993 32.451 -2.138 1.00 0.92 C ATOM 66 CG1 VAL A 5 -26.312 32.042 -0.694 1.00 0.93 C ATOM 67 CG2 VAL A 5 -24.794 33.405 -2.152 1.00 1.07 C ATOM 0 H VAL A 5 -27.717 30.728 -2.580 1.00 0.68 H new ATOM 0 HA VAL A 5 -25.081 31.480 -3.865 1.00 0.78 H new ATOM 0 HB VAL A 5 -26.863 32.955 -2.558 1.00 0.92 H new ATOM 0 HG11 VAL A 5 -26.527 32.932 -0.103 1.00 0.93 H new ATOM 0 HG12 VAL A 5 -27.180 31.382 -0.686 1.00 0.93 H new ATOM 0 HG13 VAL A 5 -25.456 31.521 -0.266 1.00 0.93 H new ATOM 0 HG21 VAL A 5 -25.018 34.280 -1.542 1.00 1.07 H new ATOM 0 HG22 VAL A 5 -23.919 32.896 -1.748 1.00 1.07 H new ATOM 0 HG23 VAL A 5 -24.590 33.718 -3.176 1.00 1.07 H new ATOM 77 N CYS A 6 -23.967 30.541 -1.378 1.00 0.82 N ATOM 78 CA CYS A 6 -23.149 29.542 -0.611 1.00 0.86 C ATOM 79 C CYS A 6 -24.054 28.529 0.107 1.00 0.78 C ATOM 80 O CYS A 6 -23.766 27.348 0.145 1.00 0.83 O ATOM 81 CB CYS A 6 -22.369 30.364 0.416 1.00 0.99 C ATOM 82 SG CYS A 6 -21.033 31.264 -0.412 1.00 1.15 S ATOM 0 H CYS A 6 -23.758 31.518 -1.171 1.00 0.82 H new ATOM 0 HA CYS A 6 -22.494 28.972 -1.270 1.00 0.86 H new ATOM 0 HB2 CYS A 6 -23.036 31.065 0.918 1.00 0.99 H new ATOM 0 HB3 CYS A 6 -21.958 29.709 1.184 1.00 0.99 H new ATOM 0 HG CYS A 6 -20.373 31.963 0.463 1.00 1.15 H new ATOM 88 N VAL A 7 -25.144 28.985 0.675 1.00 0.75 N ATOM 89 CA VAL A 7 -26.069 28.049 1.391 1.00 0.72 C ATOM 90 C VAL A 7 -26.841 27.192 0.379 1.00 0.63 C ATOM 91 O VAL A 7 -26.979 27.547 -0.775 1.00 0.61 O ATOM 92 CB VAL A 7 -27.035 28.941 2.185 1.00 0.77 C ATOM 93 CG1 VAL A 7 -27.859 28.079 3.145 1.00 0.83 C ATOM 94 CG2 VAL A 7 -26.248 29.975 2.999 1.00 0.89 C ATOM 0 H VAL A 7 -25.433 29.963 0.674 1.00 0.75 H new ATOM 0 HA VAL A 7 -25.526 27.367 2.045 1.00 0.72 H new ATOM 0 HB VAL A 7 -27.695 29.454 1.485 1.00 0.77 H new ATOM 0 HG11 VAL A 7 -28.544 28.714 3.707 1.00 0.83 H new ATOM 0 HG12 VAL A 7 -28.429 27.345 2.576 1.00 0.83 H new ATOM 0 HG13 VAL A 7 -27.191 27.564 3.836 1.00 0.83 H new ATOM 0 HG21 VAL A 7 -26.942 30.602 3.558 1.00 0.89 H new ATOM 0 HG22 VAL A 7 -25.583 29.462 3.693 1.00 0.89 H new ATOM 0 HG23 VAL A 7 -25.659 30.597 2.325 1.00 0.89 H new ATOM 104 N SER A 8 -27.352 26.068 0.811 1.00 0.63 N ATOM 105 CA SER A 8 -28.122 25.180 -0.119 1.00 0.59 C ATOM 106 C SER A 8 -29.620 25.533 -0.109 1.00 0.48 C ATOM 107 O SER A 8 -30.452 24.720 -0.471 1.00 0.49 O ATOM 108 CB SER A 8 -27.901 23.762 0.415 1.00 0.67 C ATOM 109 OG SER A 8 -28.514 22.825 -0.464 1.00 0.84 O ATOM 0 H SER A 8 -27.271 25.724 1.768 1.00 0.63 H new ATOM 0 HA SER A 8 -27.789 25.290 -1.151 1.00 0.59 H new ATOM 0 HB2 SER A 8 -26.834 23.555 0.498 1.00 0.67 H new ATOM 0 HB3 SER A 8 -28.323 23.668 1.416 1.00 0.67 H new ATOM 0 HG SER A 8 -29.377 23.177 -0.767 1.00 0.84 H new ATOM 115 N SER A 9 -29.970 26.735 0.302 1.00 0.45 N ATOM 116 CA SER A 9 -31.414 27.152 0.340 1.00 0.41 C ATOM 117 C SER A 9 -32.237 26.226 1.251 1.00 0.37 C ATOM 118 O SER A 9 -33.445 26.143 1.137 1.00 0.39 O ATOM 119 CB SER A 9 -31.897 27.054 -1.108 1.00 0.44 C ATOM 120 OG SER A 9 -31.828 28.338 -1.718 1.00 0.50 O ATOM 0 H SER A 9 -29.312 27.449 0.615 1.00 0.45 H new ATOM 0 HA SER A 9 -31.531 28.157 0.744 1.00 0.41 H new ATOM 0 HB2 SER A 9 -31.282 26.343 -1.661 1.00 0.44 H new ATOM 0 HB3 SER A 9 -32.920 26.680 -1.137 1.00 0.44 H new ATOM 0 HG SER A 9 -31.584 28.239 -2.662 1.00 0.50 H new ATOM 126 N TYR A 10 -31.586 25.529 2.147 1.00 0.35 N ATOM 127 CA TYR A 10 -32.308 24.597 3.070 1.00 0.34 C ATOM 128 C TYR A 10 -33.272 25.349 4.007 1.00 0.29 C ATOM 129 O TYR A 10 -33.236 26.559 4.121 1.00 0.31 O ATOM 130 CB TYR A 10 -31.202 23.862 3.848 1.00 0.36 C ATOM 131 CG TYR A 10 -30.587 24.727 4.936 1.00 0.33 C ATOM 132 CD1 TYR A 10 -30.167 26.042 4.674 1.00 0.35 C ATOM 133 CD2 TYR A 10 -30.409 24.183 6.212 1.00 0.37 C ATOM 134 CE1 TYR A 10 -29.575 26.800 5.690 1.00 0.35 C ATOM 135 CE2 TYR A 10 -29.822 24.945 7.227 1.00 0.38 C ATOM 136 CZ TYR A 10 -29.403 26.251 6.966 1.00 0.34 C ATOM 137 OH TYR A 10 -28.820 27.000 7.965 1.00 0.36 O ATOM 0 H TYR A 10 -30.575 25.565 2.281 1.00 0.35 H new ATOM 0 HA TYR A 10 -32.942 23.899 2.522 1.00 0.34 H new ATOM 0 HB2 TYR A 10 -31.616 22.959 4.296 1.00 0.36 H new ATOM 0 HB3 TYR A 10 -30.423 23.546 3.155 1.00 0.36 H new ATOM 0 HD1 TYR A 10 -30.301 26.467 3.690 1.00 0.35 H new ATOM 0 HD2 TYR A 10 -30.726 23.171 6.414 1.00 0.37 H new ATOM 0 HE1 TYR A 10 -29.250 27.810 5.489 1.00 0.35 H new ATOM 0 HE2 TYR A 10 -29.693 24.523 8.213 1.00 0.38 H new ATOM 0 HH TYR A 10 -29.303 27.847 8.063 1.00 0.36 H new ATOM 147 N ARG A 11 -34.148 24.620 4.661 1.00 0.29 N ATOM 148 CA ARG A 11 -35.152 25.248 5.586 1.00 0.29 C ATOM 149 C ARG A 11 -34.486 26.191 6.595 1.00 0.27 C ATOM 150 O ARG A 11 -35.075 27.172 7.018 1.00 0.30 O ATOM 151 CB ARG A 11 -35.807 24.072 6.318 1.00 0.34 C ATOM 152 CG ARG A 11 -37.252 23.912 5.841 1.00 0.39 C ATOM 153 CD ARG A 11 -38.195 24.681 6.775 1.00 0.43 C ATOM 154 NE ARG A 11 -38.512 23.736 7.890 1.00 0.41 N ATOM 155 CZ ARG A 11 -39.273 24.120 8.875 1.00 0.40 C ATOM 156 NH1 ARG A 11 -38.787 24.877 9.813 1.00 0.38 N ATOM 157 NH2 ARG A 11 -40.518 23.745 8.918 1.00 0.48 N ATOM 0 H ARG A 11 -34.211 23.604 4.593 1.00 0.29 H new ATOM 0 HA ARG A 11 -35.869 25.854 5.033 1.00 0.29 H new ATOM 0 HB2 ARG A 11 -35.247 23.156 6.129 1.00 0.34 H new ATOM 0 HB3 ARG A 11 -35.785 24.243 7.394 1.00 0.34 H new ATOM 0 HG2 ARG A 11 -37.352 24.284 4.821 1.00 0.39 H new ATOM 0 HG3 ARG A 11 -37.524 22.857 5.823 1.00 0.39 H new ATOM 0 HD2 ARG A 11 -37.721 25.587 7.152 1.00 0.43 H new ATOM 0 HD3 ARG A 11 -39.100 24.989 6.252 1.00 0.43 H new ATOM 0 HE ARG A 11 -38.132 22.790 7.879 1.00 0.41 H new ATOM 0 HH11 ARG A 11 -37.811 25.170 9.777 1.00 0.38 H new ATOM 0 HH12 ARG A 11 -39.382 25.178 10.585 1.00 0.38 H new ATOM 0 HH21 ARG A 11 -40.897 23.151 8.181 1.00 0.48 H new ATOM 0 HH22 ARG A 11 -41.115 24.045 9.689 1.00 0.48 H new ATOM 171 N GLY A 12 -33.272 25.904 6.987 1.00 0.27 N ATOM 172 CA GLY A 12 -32.570 26.777 7.976 1.00 0.27 C ATOM 173 C GLY A 12 -31.981 28.020 7.297 1.00 0.26 C ATOM 174 O GLY A 12 -30.926 28.492 7.677 1.00 0.29 O ATOM 0 H GLY A 12 -32.734 25.100 6.664 1.00 0.27 H new ATOM 0 HA2 GLY A 12 -33.268 27.081 8.756 1.00 0.27 H new ATOM 0 HA3 GLY A 12 -31.774 26.213 8.462 1.00 0.27 H new ATOM 178 N ARG A 13 -32.656 28.578 6.321 1.00 0.27 N ATOM 179 CA ARG A 13 -32.130 29.805 5.646 1.00 0.30 C ATOM 180 C ARG A 13 -32.450 31.053 6.489 1.00 0.29 C ATOM 181 O ARG A 13 -32.757 32.110 5.967 1.00 0.34 O ATOM 182 CB ARG A 13 -32.855 29.858 4.298 1.00 0.33 C ATOM 183 CG ARG A 13 -32.030 29.117 3.243 1.00 0.38 C ATOM 184 CD ARG A 13 -31.549 30.106 2.177 1.00 0.44 C ATOM 185 NE ARG A 13 -32.649 30.155 1.168 1.00 0.52 N ATOM 186 CZ ARG A 13 -32.628 31.047 0.220 1.00 0.62 C ATOM 187 NH1 ARG A 13 -32.891 32.292 0.493 1.00 0.83 N ATOM 188 NH2 ARG A 13 -32.346 30.692 -1.001 1.00 0.62 N ATOM 0 H ARG A 13 -33.548 28.237 5.963 1.00 0.27 H new ATOM 0 HA ARG A 13 -31.047 29.779 5.522 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -33.842 29.405 4.386 1.00 0.33 H new ATOM 0 HB3 ARG A 13 -33.006 30.894 3.995 1.00 0.33 H new ATOM 0 HG2 ARG A 13 -31.176 28.629 3.712 1.00 0.38 H new ATOM 0 HG3 ARG A 13 -32.631 28.334 2.781 1.00 0.38 H new ATOM 0 HD2 ARG A 13 -31.364 31.090 2.607 1.00 0.44 H new ATOM 0 HD3 ARG A 13 -30.614 29.775 1.725 1.00 0.44 H new ATOM 0 HE ARG A 13 -33.419 29.488 1.222 1.00 0.52 H new ATOM 0 HH11 ARG A 13 -33.113 32.568 1.449 1.00 0.83 H new ATOM 0 HH12 ARG A 13 -32.875 32.991 -0.249 1.00 0.83 H new ATOM 0 HH21 ARG A 13 -32.142 29.716 -1.214 1.00 0.62 H new ATOM 0 HH22 ARG A 13 -32.329 31.390 -1.744 1.00 0.62 H new ATOM 202 N LYS A 14 -32.362 30.936 7.792 1.00 0.28 N ATOM 203 CA LYS A 14 -32.641 32.096 8.690 1.00 0.30 C ATOM 204 C LYS A 14 -31.339 32.846 8.994 1.00 0.32 C ATOM 205 O LYS A 14 -31.359 33.907 9.582 1.00 0.37 O ATOM 206 CB LYS A 14 -33.196 31.496 9.988 1.00 0.31 C ATOM 207 CG LYS A 14 -33.976 30.195 9.735 1.00 0.33 C ATOM 208 CD LYS A 14 -35.081 30.428 8.701 1.00 0.33 C ATOM 209 CE LYS A 14 -36.421 29.933 9.260 1.00 0.37 C ATOM 210 NZ LYS A 14 -36.361 28.443 9.169 1.00 0.37 N ATOM 0 H LYS A 14 -32.106 30.075 8.275 1.00 0.28 H new ATOM 0 HA LYS A 14 -33.338 32.798 8.232 1.00 0.30 H new ATOM 0 HB2 LYS A 14 -32.374 31.298 10.676 1.00 0.31 H new ATOM 0 HB3 LYS A 14 -33.849 32.222 10.472 1.00 0.31 H new ATOM 0 HG2 LYS A 14 -33.297 29.419 9.382 1.00 0.33 H new ATOM 0 HG3 LYS A 14 -34.412 29.837 10.668 1.00 0.33 H new ATOM 0 HD2 LYS A 14 -35.147 31.488 8.457 1.00 0.33 H new ATOM 0 HD3 LYS A 14 -34.845 29.902 7.776 1.00 0.33 H new ATOM 0 HE2 LYS A 14 -36.561 30.259 10.291 1.00 0.37 H new ATOM 0 HE3 LYS A 14 -37.258 30.329 8.684 1.00 0.37 H new ATOM 0 HZ1 LYS A 14 -37.265 28.039 9.487 1.00 0.37 H new ATOM 0 HZ2 LYS A 14 -36.184 28.162 8.183 1.00 0.37 H new ATOM 0 HZ3 LYS A 14 -35.592 28.089 9.773 1.00 0.37 H new HETATM 224 N SEP A 15 -30.226 32.255 8.597 1.00 0.30 N HETATM 225 CA SEP A 15 -28.835 32.815 8.812 1.00 0.34 C HETATM 226 CB SEP A 15 -28.958 34.246 9.344 1.00 0.38 C HETATM 227 OG SEP A 15 -27.661 34.855 9.354 1.00 0.42 O HETATM 228 C SEP A 15 -28.056 31.944 9.811 1.00 0.33 C HETATM 229 O SEP A 15 -26.843 32.010 9.874 1.00 0.42 O HETATM 230 P SEP A 15 -27.130 35.633 10.660 1.00 0.67 P HETATM 231 O1P SEP A 15 -25.678 35.873 10.498 1.00 0.91 O HETATM 232 O2P SEP A 15 -28.039 36.770 10.924 1.00 1.46 O HETATM 233 O3P SEP A 15 -27.330 34.544 11.826 1.00 1.40 O HETATM 0 HB3 SEP A 15 -29.639 34.823 8.718 1.00 0.38 H new HETATM 0 HB2 SEP A 15 -29.378 34.239 10.350 1.00 0.38 H new HETATM 0 HA SEP A 15 -28.292 32.817 7.867 1.00 0.34 H new HETATM 0 H2 SEP A 15 -30.345 31.306 8.243 1.00 0.30 H new ATOM 239 N GLY A 16 -28.732 31.121 10.583 1.00 0.29 N ATOM 240 CA GLY A 16 -28.011 30.246 11.555 1.00 0.30 C ATOM 241 C GLY A 16 -27.903 30.951 12.909 1.00 0.27 C ATOM 242 O GLY A 16 -27.669 32.143 12.982 1.00 0.33 O ATOM 0 H GLY A 16 -29.747 31.021 10.579 1.00 0.29 H new ATOM 0 HA2 GLY A 16 -28.541 29.300 11.669 1.00 0.30 H new ATOM 0 HA3 GLY A 16 -27.016 30.011 11.177 1.00 0.30 H new ATOM 246 N ASN A 17 -28.067 30.222 13.984 1.00 0.26 N ATOM 247 CA ASN A 17 -27.971 30.847 15.341 1.00 0.26 C ATOM 248 C ASN A 17 -26.511 31.212 15.652 1.00 0.28 C ATOM 249 O ASN A 17 -25.721 30.374 16.044 1.00 0.37 O ATOM 250 CB ASN A 17 -28.490 29.779 16.313 1.00 0.29 C ATOM 251 CG ASN A 17 -29.988 29.988 16.567 1.00 0.28 C ATOM 252 OD1 ASN A 17 -30.649 30.705 15.843 1.00 0.37 O ATOM 253 ND2 ASN A 17 -30.557 29.386 17.573 1.00 0.39 N ATOM 0 H ASN A 17 -28.263 29.221 13.982 1.00 0.26 H new ATOM 0 HA ASN A 17 -28.548 31.769 15.415 1.00 0.26 H new ATOM 0 HB2 ASN A 17 -28.317 28.785 15.901 1.00 0.29 H new ATOM 0 HB3 ASN A 17 -27.942 29.834 17.253 1.00 0.29 H new ATOM 0 HD21 ASN A 17 -31.553 29.518 17.749 1.00 0.39 H new ATOM 0 HD22 ASN A 17 -30.006 28.783 18.184 1.00 0.39 H new ATOM 260 N LYS A 18 -26.154 32.461 15.471 1.00 0.29 N ATOM 261 CA LYS A 18 -24.747 32.902 15.746 1.00 0.35 C ATOM 262 C LYS A 18 -24.418 32.761 17.242 1.00 0.36 C ATOM 263 O LYS A 18 -25.292 32.492 18.046 1.00 0.39 O ATOM 264 CB LYS A 18 -24.708 34.377 15.322 1.00 0.43 C ATOM 265 CG LYS A 18 -24.533 34.476 13.802 1.00 0.55 C ATOM 266 CD LYS A 18 -23.121 34.971 13.475 1.00 0.70 C ATOM 267 CE LYS A 18 -23.040 36.486 13.695 1.00 0.84 C ATOM 268 NZ LYS A 18 -23.111 37.083 12.328 1.00 1.32 N ATOM 0 H LYS A 18 -26.778 33.198 15.143 1.00 0.29 H new ATOM 0 HA LYS A 18 -24.015 32.299 15.208 1.00 0.35 H new ATOM 0 HB2 LYS A 18 -25.628 34.876 15.625 1.00 0.43 H new ATOM 0 HB3 LYS A 18 -23.888 34.888 15.826 1.00 0.43 H new ATOM 0 HG2 LYS A 18 -24.703 33.502 13.343 1.00 0.55 H new ATOM 0 HG3 LYS A 18 -25.274 35.158 13.385 1.00 0.55 H new ATOM 0 HD2 LYS A 18 -22.392 34.463 14.106 1.00 0.70 H new ATOM 0 HD3 LYS A 18 -22.871 34.730 12.442 1.00 0.70 H new ATOM 0 HE2 LYS A 18 -23.860 36.838 14.322 1.00 0.84 H new ATOM 0 HE3 LYS A 18 -22.113 36.762 14.198 1.00 0.84 H new ATOM 0 HZ1 LYS A 18 -23.181 38.118 12.404 1.00 1.32 H new ATOM 0 HZ2 LYS A 18 -22.254 36.832 11.795 1.00 1.32 H new ATOM 0 HZ3 LYS A 18 -23.948 36.715 11.832 1.00 1.32 H new ATOM 282 N PRO A 19 -23.156 32.948 17.568 1.00 0.40 N ATOM 283 CA PRO A 19 -22.761 32.827 19.000 1.00 0.47 C ATOM 284 C PRO A 19 -23.551 33.793 19.922 1.00 0.48 C ATOM 285 O PRO A 19 -23.732 33.490 21.087 1.00 0.56 O ATOM 286 CB PRO A 19 -21.249 33.079 18.997 1.00 0.54 C ATOM 287 CG PRO A 19 -20.976 33.836 17.746 1.00 0.53 C ATOM 288 CD PRO A 19 -22.014 33.399 16.749 1.00 0.48 C ATOM 0 HA PRO A 19 -23.000 31.848 19.416 1.00 0.47 H new ATOM 0 HB2 PRO A 19 -20.944 33.648 19.875 1.00 0.54 H new ATOM 0 HB3 PRO A 19 -20.694 32.141 19.017 1.00 0.54 H new ATOM 0 HG2 PRO A 19 -21.034 34.910 17.922 1.00 0.53 H new ATOM 0 HG3 PRO A 19 -19.972 33.627 17.377 1.00 0.53 H new ATOM 0 HD2 PRO A 19 -22.299 34.219 16.090 1.00 0.48 H new ATOM 0 HD3 PRO A 19 -21.640 32.595 16.115 1.00 0.48 H new ATOM 296 N PRO A 20 -24.044 34.888 19.376 1.00 0.45 N ATOM 297 CA PRO A 20 -24.863 35.800 20.230 1.00 0.51 C ATOM 298 C PRO A 20 -26.291 35.882 19.679 1.00 0.46 C ATOM 299 O PRO A 20 -26.510 35.790 18.486 1.00 0.41 O ATOM 300 CB PRO A 20 -24.173 37.152 20.123 1.00 0.62 C ATOM 301 CG PRO A 20 -23.464 37.095 18.825 1.00 0.60 C ATOM 302 CD PRO A 20 -23.030 35.671 18.654 1.00 0.51 C ATOM 0 HA PRO A 20 -24.935 35.458 21.262 1.00 0.51 H new ATOM 0 HB2 PRO A 20 -24.893 37.970 20.148 1.00 0.62 H new ATOM 0 HB3 PRO A 20 -23.480 37.312 20.949 1.00 0.62 H new ATOM 0 HG2 PRO A 20 -24.118 37.404 18.009 1.00 0.60 H new ATOM 0 HG3 PRO A 20 -22.606 37.768 18.819 1.00 0.60 H new ATOM 0 HD2 PRO A 20 -22.989 35.392 17.601 1.00 0.51 H new ATOM 0 HD3 PRO A 20 -22.034 35.507 19.066 1.00 0.51 H new HETATM 310 N SEP A 21 -27.256 36.061 20.545 1.00 0.50 N HETATM 311 CA SEP A 21 -28.687 36.157 20.104 1.00 0.46 C HETATM 312 CB SEP A 21 -28.795 37.505 19.380 1.00 0.52 C HETATM 313 OG SEP A 21 -29.893 38.250 19.922 1.00 0.57 O HETATM 314 C SEP A 21 -29.050 34.994 19.162 1.00 0.38 C HETATM 315 O SEP A 21 -29.285 35.183 17.982 1.00 0.37 O HETATM 316 P SEP A 21 -31.406 37.722 19.756 1.00 0.49 P HETATM 317 O1P SEP A 21 -31.674 37.534 18.313 1.00 0.53 O HETATM 318 O2P SEP A 21 -31.610 36.600 20.699 1.00 0.61 O HETATM 319 O3P SEP A 21 -32.273 38.976 20.270 1.00 0.70 O HETATM 0 HB3 SEP A 21 -27.868 38.067 19.495 1.00 0.52 H new HETATM 0 HB2 SEP A 21 -28.941 37.346 18.312 1.00 0.52 H new HETATM 0 HA SEP A 21 -29.377 36.093 20.945 1.00 0.46 H new ATOM 325 N LYS A 22 -29.094 33.792 19.682 1.00 0.38 N ATOM 326 CA LYS A 22 -29.435 32.604 18.832 1.00 0.36 C ATOM 327 C LYS A 22 -30.930 32.605 18.465 1.00 0.31 C ATOM 328 O LYS A 22 -31.696 31.778 18.923 1.00 0.38 O ATOM 329 CB LYS A 22 -29.088 31.388 19.699 1.00 0.48 C ATOM 330 CG LYS A 22 -27.622 31.002 19.482 1.00 0.57 C ATOM 331 CD LYS A 22 -26.778 31.497 20.660 1.00 0.74 C ATOM 332 CE LYS A 22 -25.468 30.707 20.716 1.00 0.89 C ATOM 333 NZ LYS A 22 -24.735 31.254 21.895 1.00 0.72 N ATOM 0 H LYS A 22 -28.908 33.580 20.662 1.00 0.38 H new ATOM 0 HA LYS A 22 -28.889 32.605 17.889 1.00 0.36 H new ATOM 0 HB2 LYS A 22 -29.262 31.617 20.750 1.00 0.48 H new ATOM 0 HB3 LYS A 22 -29.737 30.550 19.444 1.00 0.48 H new ATOM 0 HG2 LYS A 22 -27.531 29.920 19.386 1.00 0.57 H new ATOM 0 HG3 LYS A 22 -27.255 31.436 18.552 1.00 0.57 H new ATOM 0 HD2 LYS A 22 -26.569 32.561 20.550 1.00 0.74 H new ATOM 0 HD3 LYS A 22 -27.329 31.375 21.593 1.00 0.74 H new ATOM 0 HE2 LYS A 22 -25.656 29.639 20.829 1.00 0.89 H new ATOM 0 HE3 LYS A 22 -24.892 30.834 19.800 1.00 0.89 H new ATOM 0 HZ1 LYS A 22 -24.273 30.476 22.408 1.00 0.72 H new ATOM 0 HZ2 LYS A 22 -24.015 31.932 21.572 1.00 0.72 H new ATOM 0 HZ3 LYS A 22 -25.405 31.736 22.527 1.00 0.72 H new ATOM 347 N THR A 23 -31.345 33.535 17.643 1.00 0.26 N ATOM 348 CA THR A 23 -32.788 33.608 17.240 1.00 0.29 C ATOM 349 C THR A 23 -32.955 33.445 15.716 1.00 0.27 C ATOM 350 O THR A 23 -34.048 33.215 15.237 1.00 0.33 O ATOM 351 CB THR A 23 -33.245 35.002 17.691 1.00 0.37 C ATOM 352 OG1 THR A 23 -33.411 35.012 19.103 1.00 0.53 O ATOM 353 CG2 THR A 23 -34.576 35.361 17.028 1.00 0.50 C ATOM 0 H THR A 23 -30.747 34.251 17.231 1.00 0.26 H new ATOM 0 HA THR A 23 -33.377 32.809 17.691 1.00 0.29 H new ATOM 0 HB THR A 23 -32.490 35.732 17.400 1.00 0.37 H new ATOM 0 HG1 THR A 23 -32.650 35.469 19.519 1.00 0.53 H new ATOM 0 HG21 THR A 23 -34.890 36.352 17.356 1.00 0.50 H new ATOM 0 HG22 THR A 23 -34.455 35.358 15.945 1.00 0.50 H new ATOM 0 HG23 THR A 23 -35.332 34.629 17.311 1.00 0.50 H new ATOM 361 N CYS A 24 -31.893 33.572 14.953 1.00 0.24 N ATOM 362 CA CYS A 24 -32.007 33.435 13.462 1.00 0.27 C ATOM 363 C CYS A 24 -32.563 32.054 13.076 1.00 0.26 C ATOM 364 O CYS A 24 -33.721 31.929 12.726 1.00 0.33 O ATOM 365 CB CYS A 24 -30.582 33.621 12.929 1.00 0.30 C ATOM 366 SG CYS A 24 -30.115 35.366 13.051 1.00 0.41 S ATOM 0 H CYS A 24 -30.952 33.764 15.297 1.00 0.24 H new ATOM 0 HA CYS A 24 -32.695 34.168 13.041 1.00 0.27 H new ATOM 0 HB2 CYS A 24 -29.886 33.006 13.500 1.00 0.30 H new ATOM 0 HB3 CYS A 24 -30.524 33.290 11.892 1.00 0.30 H new ATOM 0 HG CYS A 24 -28.863 35.504 12.730 1.00 0.41 H new ATOM 372 N LEU A 25 -31.754 31.018 13.133 1.00 0.26 N ATOM 373 CA LEU A 25 -32.249 29.652 12.763 1.00 0.29 C ATOM 374 C LEU A 25 -33.430 29.258 13.647 1.00 0.29 C ATOM 375 O LEU A 25 -34.514 28.996 13.168 1.00 0.32 O ATOM 376 CB LEU A 25 -31.074 28.703 13.026 1.00 0.33 C ATOM 377 CG LEU A 25 -30.617 28.063 11.713 1.00 0.40 C ATOM 378 CD1 LEU A 25 -29.443 27.121 11.984 1.00 0.49 C ATOM 379 CD2 LEU A 25 -31.770 27.263 11.104 1.00 0.50 C ATOM 0 H LEU A 25 -30.776 31.061 13.419 1.00 0.26 H new ATOM 0 HA LEU A 25 -32.585 29.617 11.727 1.00 0.29 H new ATOM 0 HB2 LEU A 25 -30.248 29.250 13.481 1.00 0.33 H new ATOM 0 HB3 LEU A 25 -31.372 27.929 13.734 1.00 0.33 H new ATOM 0 HG LEU A 25 -30.308 28.846 11.021 1.00 0.40 H new ATOM 0 HD11 LEU A 25 -29.118 26.666 11.048 1.00 0.49 H new ATOM 0 HD12 LEU A 25 -28.617 27.684 12.419 1.00 0.49 H new ATOM 0 HD13 LEU A 25 -29.755 26.341 12.678 1.00 0.49 H new ATOM 0 HD21 LEU A 25 -31.443 26.808 10.169 1.00 0.50 H new ATOM 0 HD22 LEU A 25 -32.078 26.482 11.799 1.00 0.50 H new ATOM 0 HD23 LEU A 25 -32.611 27.928 10.909 1.00 0.50 H new ATOM 391 N LYS A 26 -33.192 29.219 14.936 1.00 0.33 N ATOM 392 CA LYS A 26 -34.239 28.844 15.949 1.00 0.38 C ATOM 393 C LYS A 26 -35.192 27.733 15.449 1.00 0.37 C ATOM 394 O LYS A 26 -36.356 27.703 15.804 1.00 0.44 O ATOM 395 CB LYS A 26 -35.001 30.147 16.240 1.00 0.43 C ATOM 396 CG LYS A 26 -35.811 30.581 15.013 1.00 0.43 C ATOM 397 CD LYS A 26 -37.078 31.313 15.463 1.00 0.50 C ATOM 398 CE LYS A 26 -38.251 30.328 15.513 1.00 0.64 C ATOM 399 NZ LYS A 26 -38.843 30.353 14.143 1.00 0.60 N ATOM 0 H LYS A 26 -32.284 29.439 15.345 1.00 0.33 H new ATOM 0 HA LYS A 26 -33.778 28.425 16.843 1.00 0.38 H new ATOM 0 HB2 LYS A 26 -35.667 30.003 17.091 1.00 0.43 H new ATOM 0 HB3 LYS A 26 -34.298 30.933 16.515 1.00 0.43 H new ATOM 0 HG2 LYS A 26 -35.209 31.232 14.380 1.00 0.43 H new ATOM 0 HG3 LYS A 26 -36.076 29.710 14.414 1.00 0.43 H new ATOM 0 HD2 LYS A 26 -36.923 31.759 16.445 1.00 0.50 H new ATOM 0 HD3 LYS A 26 -37.303 32.128 14.775 1.00 0.50 H new ATOM 0 HE2 LYS A 26 -37.913 29.326 15.777 1.00 0.64 H new ATOM 0 HE3 LYS A 26 -38.983 30.626 16.264 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 -39.598 29.640 14.078 1.00 0.60 H new ATOM 0 HZ2 LYS A 26 -39.239 31.296 13.953 1.00 0.60 H new ATOM 0 HZ3 LYS A 26 -38.105 30.140 13.442 1.00 0.60 H new ATOM 413 N GLU A 27 -34.704 26.820 14.642 1.00 0.35 N ATOM 414 CA GLU A 27 -35.572 25.716 14.125 1.00 0.37 C ATOM 415 C GLU A 27 -34.722 24.468 13.836 1.00 0.40 C ATOM 416 O GLU A 27 -34.743 23.945 12.742 1.00 0.43 O ATOM 417 CB GLU A 27 -36.170 26.268 12.826 1.00 0.37 C ATOM 418 CG GLU A 27 -37.541 26.898 13.095 1.00 0.38 C ATOM 419 CD GLU A 27 -37.859 27.910 11.992 1.00 0.39 C ATOM 420 OE1 GLU A 27 -38.387 27.501 10.970 1.00 0.47 O ATOM 421 OE2 GLU A 27 -37.568 29.080 12.187 1.00 0.46 O ATOM 0 H GLU A 27 -33.737 26.793 14.318 1.00 0.35 H new ATOM 0 HA GLU A 27 -36.341 25.420 14.839 1.00 0.37 H new ATOM 0 HB2 GLU A 27 -35.499 27.012 12.396 1.00 0.37 H new ATOM 0 HB3 GLU A 27 -36.268 25.466 12.094 1.00 0.37 H new ATOM 0 HG2 GLU A 27 -38.309 26.125 13.127 1.00 0.38 H new ATOM 0 HG3 GLU A 27 -37.543 27.390 14.067 1.00 0.38 H new ATOM 428 N GLU A 28 -33.975 24.000 14.815 1.00 0.44 N ATOM 429 CA GLU A 28 -33.098 22.785 14.637 1.00 0.49 C ATOM 430 C GLU A 28 -32.500 22.704 13.214 1.00 0.46 C ATOM 431 O GLU A 28 -32.740 21.767 12.475 1.00 0.54 O ATOM 432 CB GLU A 28 -33.996 21.572 14.951 1.00 0.58 C ATOM 433 CG GLU A 28 -35.207 21.522 14.006 1.00 0.63 C ATOM 434 CD GLU A 28 -35.988 20.228 14.242 1.00 0.94 C ATOM 435 OE1 GLU A 28 -35.679 19.244 13.589 1.00 1.23 O ATOM 436 OE2 GLU A 28 -36.883 20.243 15.070 1.00 1.24 O ATOM 0 H GLU A 28 -33.934 24.414 15.746 1.00 0.44 H new ATOM 0 HA GLU A 28 -32.235 22.823 15.302 1.00 0.49 H new ATOM 0 HB2 GLU A 28 -33.418 20.653 14.855 1.00 0.58 H new ATOM 0 HB3 GLU A 28 -34.339 21.627 15.984 1.00 0.58 H new ATOM 0 HG2 GLU A 28 -35.851 22.384 14.178 1.00 0.63 H new ATOM 0 HG3 GLU A 28 -34.875 21.574 12.969 1.00 0.63 H new ATOM 443 N MET A 29 -31.707 23.688 12.841 1.00 0.44 N ATOM 444 CA MET A 29 -31.063 23.702 11.480 1.00 0.47 C ATOM 445 C MET A 29 -32.120 23.711 10.357 1.00 0.45 C ATOM 446 O MET A 29 -31.877 23.235 9.262 1.00 0.65 O ATOM 447 CB MET A 29 -30.216 22.424 11.423 1.00 0.58 C ATOM 448 CG MET A 29 -29.014 22.640 10.500 1.00 0.81 C ATOM 449 SD MET A 29 -27.867 23.815 11.264 1.00 1.57 S ATOM 450 CE MET A 29 -26.342 23.124 10.577 1.00 2.33 C ATOM 0 H MET A 29 -31.476 24.490 13.427 1.00 0.44 H new ATOM 0 HA MET A 29 -30.462 24.599 11.331 1.00 0.47 H new ATOM 0 HB2 MET A 29 -29.875 22.158 12.423 1.00 0.58 H new ATOM 0 HB3 MET A 29 -30.820 21.592 11.060 1.00 0.58 H new ATOM 0 HG2 MET A 29 -28.510 21.692 10.315 1.00 0.81 H new ATOM 0 HG3 MET A 29 -29.348 23.018 9.534 1.00 0.81 H new ATOM 0 HE1 MET A 29 -25.489 23.707 10.925 1.00 2.33 H new ATOM 0 HE2 MET A 29 -26.232 22.090 10.903 1.00 2.33 H new ATOM 0 HE3 MET A 29 -26.385 23.159 9.488 1.00 2.33 H new ATOM 460 N ALA A 30 -33.282 24.254 10.618 1.00 0.35 N ATOM 461 CA ALA A 30 -34.351 24.300 9.574 1.00 0.36 C ATOM 462 C ALA A 30 -35.191 25.584 9.715 1.00 0.31 C ATOM 463 O ALA A 30 -36.315 25.590 9.242 1.00 0.37 O ATOM 464 CB ALA A 30 -35.205 23.056 9.839 1.00 0.44 C ATOM 465 OXT ALA A 30 -34.694 26.544 10.286 1.00 0.37 O ATOM 0 H ALA A 30 -33.538 24.670 11.514 1.00 0.35 H new ATOM 0 HA ALA A 30 -33.944 24.310 8.563 1.00 0.36 H new ATOM 0 HB1 ALA A 30 -36.018 23.011 9.114 1.00 0.44 H new ATOM 0 HB2 ALA A 30 -34.586 22.163 9.746 1.00 0.44 H new ATOM 0 HB3 ALA A 30 -35.620 23.107 10.846 1.00 0.44 H new TER 471 ALA A 30