USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 98 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 Single : A 1 LYS N :NH3+ -162:sc= 0 (180deg=-0.147) USER MOD Single : A 1 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0801) USER MOD Single : A 7 SER OG : rot 102:sc= 1.01 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0643 USER MOD Single : A 17 ASN : amide:sc= -2.07! C(o=-2.1!,f=-4.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 22 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.04) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.13 K(o=-0.13,f=-3.3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= -0.129 K(o=-0.13,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.290 3.430 11.850 1.00 0.00 N ATOM 2 CA LYS A 1 10.910 3.870 11.670 1.00 0.00 C ATOM 3 C LYS A 1 10.310 3.590 10.290 1.00 0.00 C ATOM 4 O LYS A 1 10.810 3.980 9.230 1.00 0.00 O ATOM 5 CB LYS A 1 10.820 5.350 11.950 1.00 0.00 C ATOM 6 CG LYS A 1 11.010 5.530 13.440 1.00 0.00 C ATOM 7 CD LYS A 1 10.210 6.770 13.760 1.00 0.00 C ATOM 8 CE LYS A 1 10.220 6.970 15.260 1.00 0.00 C ATOM 9 NZ LYS A 1 9.150 6.120 15.780 1.00 0.00 N ATOM 0 H1 LYS A 1 12.508 3.377 12.866 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.414 2.491 11.420 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.933 4.108 11.393 1.00 0.00 H new ATOM 0 HA LYS A 1 10.323 3.280 12.374 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.584 5.895 11.395 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.854 5.744 11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.647 4.666 13.996 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.062 5.656 13.696 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.639 7.638 13.259 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.187 6.666 13.398 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.184 6.691 15.686 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.049 8.015 15.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.459 6.705 16.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.676 5.636 14.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.552 5.413 16.428 1.00 0.00 H new ATOM 16 N ILE A 2 9.220 2.870 10.420 1.00 0.00 N ATOM 17 CA ILE A 2 8.470 2.350 9.280 1.00 0.00 C ATOM 18 C ILE A 2 7.180 3.170 9.190 1.00 0.00 C ATOM 19 O ILE A 2 6.410 3.290 10.150 1.00 0.00 O ATOM 20 CB ILE A 2 8.210 0.840 9.470 1.00 0.00 C ATOM 21 CG1 ILE A 2 9.480 0.030 9.790 1.00 0.00 C ATOM 22 CG2 ILE A 2 7.430 0.250 8.290 1.00 0.00 C ATOM 23 CD1 ILE A 2 10.650 0.170 8.790 1.00 0.00 C ATOM 0 H ILE A 2 8.818 2.622 11.324 1.00 0.00 H new ATOM 0 HA ILE A 2 9.021 2.446 8.344 1.00 0.00 H new ATOM 0 HB ILE A 2 7.583 0.753 10.357 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.836 0.327 10.777 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.207 -1.024 9.853 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.265 -0.814 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.469 0.756 8.200 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.000 0.388 7.371 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.487 -0.445 9.120 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.326 -0.158 7.802 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.964 1.213 8.741 1.00 0.00 H new ATOM 25 N CYS A 3 7.080 3.830 8.050 1.00 0.00 N ATOM 26 CA CYS A 3 5.840 4.490 7.640 1.00 0.00 C ATOM 27 C CYS A 3 5.050 3.450 6.850 1.00 0.00 C ATOM 28 O CYS A 3 5.530 2.920 5.850 1.00 0.00 O ATOM 29 CB CYS A 3 6.120 5.690 6.720 1.00 0.00 C ATOM 30 SG CYS A 3 6.640 7.210 7.590 1.00 0.00 S ATOM 0 H CYS A 3 7.845 3.927 7.383 1.00 0.00 H new ATOM 0 HA CYS A 3 5.304 4.859 8.515 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.896 5.411 6.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.221 5.907 6.143 1.00 0.00 H new ATOM 32 N ARG A 4 4.020 2.960 7.530 1.00 0.00 N ATOM 33 CA ARG A 4 3.190 1.910 6.950 1.00 0.00 C ATOM 34 C ARG A 4 1.720 2.280 7.070 1.00 0.00 C ATOM 35 O ARG A 4 1.130 2.330 8.150 1.00 0.00 O ATOM 36 CB ARG A 4 3.520 0.570 7.580 1.00 0.00 C ATOM 37 CG ARG A 4 2.900 -0.600 6.800 1.00 0.00 C ATOM 38 CD ARG A 4 3.390 -1.930 7.370 1.00 0.00 C ATOM 39 NE ARG A 4 3.100 -1.960 8.810 1.00 0.00 N ATOM 40 CZ ARG A 4 2.770 -3.010 9.550 1.00 0.00 C ATOM 41 NH1 ARG A 4 2.760 -4.240 9.060 1.00 0.00 N ATOM 42 NH2 ARG A 4 2.370 -2.830 10.790 1.00 0.00 N ATOM 0 H ARG A 4 3.743 3.264 8.463 1.00 0.00 H new ATOM 0 HA ARG A 4 3.405 1.815 5.886 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.602 0.445 7.622 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.158 0.553 8.608 1.00 0.00 H new ATOM 0 HG2 ARG A 4 1.813 -0.550 6.857 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.167 -0.527 5.746 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.896 -2.762 6.868 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.460 -2.044 7.197 1.00 0.00 H new ATOM 0 HE ARG A 4 3.160 -1.067 9.299 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.011 -4.403 8.085 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.501 -5.025 9.658 1.00 0.00 H new ATOM 0 HH21 ARG A 4 2.315 -1.888 11.176 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.115 -3.633 11.365 1.00 0.00 H new ATOM 49 N ARG A 5 1.240 2.730 5.920 1.00 0.00 N ATOM 50 CA ARG A 5 -0.100 3.290 5.800 1.00 0.00 C ATOM 51 C ARG A 5 -0.830 2.890 4.530 1.00 0.00 C ATOM 52 O ARG A 5 -0.250 2.640 3.480 1.00 0.00 O ATOM 53 CB ARG A 5 0.010 4.800 5.840 1.00 0.00 C ATOM 54 CG ARG A 5 -0.660 5.310 7.100 1.00 0.00 C ATOM 55 CD ARG A 5 -0.810 6.820 6.980 1.00 0.00 C ATOM 56 NE ARG A 5 -1.750 7.160 5.890 1.00 0.00 N ATOM 57 CZ ARG A 5 -2.710 8.070 6.000 1.00 0.00 C ATOM 58 NH1 ARG A 5 -2.590 9.020 6.900 1.00 0.00 N ATOM 59 NH2 ARG A 5 -3.600 8.270 5.030 1.00 0.00 N ATOM 0 H ARG A 5 1.766 2.718 5.046 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.683 2.892 6.630 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.057 5.102 5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.463 5.235 4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.635 4.840 7.229 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.065 5.055 7.977 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.172 7.232 7.922 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.162 7.274 6.786 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.655 6.667 5.002 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.767 9.051 7.502 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.320 9.726 6.996 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.555 7.717 4.174 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.327 8.977 5.143 1.00 0.00 H new ATOM 66 N ARG A 6 -2.140 2.810 4.700 1.00 0.00 N ATOM 67 CA ARG A 6 -3.100 2.710 3.590 1.00 0.00 C ATOM 68 C ARG A 6 -2.820 3.690 2.450 1.00 0.00 C ATOM 69 O ARG A 6 -2.480 4.870 2.630 1.00 0.00 O ATOM 70 CB ARG A 6 -4.530 2.960 4.070 1.00 0.00 C ATOM 71 CG ARG A 6 -4.580 4.230 4.930 1.00 0.00 C ATOM 72 CD ARG A 6 -5.090 3.810 6.300 1.00 0.00 C ATOM 73 NE ARG A 6 -6.520 3.620 6.040 1.00 0.00 N ATOM 74 CZ ARG A 6 -7.450 4.480 6.400 1.00 0.00 C ATOM 75 NH1 ARG A 6 -7.160 5.770 6.510 1.00 0.00 N ATOM 76 NH2 ARG A 6 -8.660 4.200 5.980 1.00 0.00 N ATOM 0 H ARG A 6 -2.581 2.812 5.620 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.984 1.694 3.214 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.197 3.064 3.214 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.883 2.106 4.647 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.592 4.684 5.007 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.239 4.974 4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.613 2.895 6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.909 4.574 7.056 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.811 2.773 5.552 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.214 6.098 6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.883 6.433 6.789 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.824 3.365 5.417 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.437 4.817 6.216 1.00 0.00 H new ATOM 83 N SER A 7 -3.220 3.200 1.290 1.00 0.00 N ATOM 84 CA SER A 7 -2.960 3.890 0.030 1.00 0.00 C ATOM 85 C SER A 7 -3.970 5.020 -0.230 1.00 0.00 C ATOM 86 O SER A 7 -5.150 4.790 -0.490 1.00 0.00 O ATOM 87 CB SER A 7 -2.970 2.900 -1.130 1.00 0.00 C ATOM 88 OG SER A 7 -2.650 3.610 -2.330 1.00 0.00 O ATOM 0 H SER A 7 -3.729 2.322 1.190 1.00 0.00 H new ATOM 0 HA SER A 7 -1.972 4.344 0.108 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.246 2.104 -0.956 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.949 2.428 -1.218 1.00 0.00 H new ATOM 0 HG SER A 7 -1.714 3.446 -2.568 1.00 0.00 H new ATOM 91 N ALA A 8 -3.450 6.230 -0.080 1.00 0.00 N ATOM 92 CA ALA A 8 -4.130 7.470 -0.510 1.00 0.00 C ATOM 93 C ALA A 8 -4.260 7.630 -2.050 1.00 0.00 C ATOM 94 O ALA A 8 -4.180 8.720 -2.610 1.00 0.00 O ATOM 95 CB ALA A 8 -3.380 8.650 0.140 1.00 0.00 C ATOM 0 H ALA A 8 -2.538 6.393 0.346 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.167 7.435 -0.175 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.852 9.587 -0.154 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.415 8.550 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.342 8.648 -0.191 1.00 0.00 H new ATOM 97 N GLY A 9 -4.540 6.500 -2.690 1.00 0.00 N ATOM 98 CA GLY A 9 -4.730 6.350 -4.150 1.00 0.00 C ATOM 99 C GLY A 9 -5.500 5.070 -4.480 1.00 0.00 C ATOM 100 O GLY A 9 -6.520 5.100 -5.180 1.00 0.00 O ATOM 0 H GLY A 9 -4.648 5.616 -2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.270 7.213 -4.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.759 6.331 -4.646 1.00 0.00 H new ATOM 102 N PHE A 10 -5.020 3.950 -3.950 1.00 0.00 N ATOM 103 CA PHE A 10 -5.690 2.650 -4.080 1.00 0.00 C ATOM 104 C PHE A 10 -6.600 2.410 -2.870 1.00 0.00 C ATOM 105 O PHE A 10 -6.140 2.210 -1.740 1.00 0.00 O ATOM 106 CB PHE A 10 -4.640 1.540 -4.180 1.00 0.00 C ATOM 107 CG PHE A 10 -5.200 0.280 -4.840 1.00 0.00 C ATOM 108 CD1 PHE A 10 -5.860 -0.710 -4.070 1.00 0.00 C ATOM 109 CD2 PHE A 10 -4.900 0.050 -6.200 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.190 -1.950 -4.650 1.00 0.00 C ATOM 111 CE2 PHE A 10 -5.240 -1.190 -6.790 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.870 -2.180 -6.010 1.00 0.00 C ATOM 0 H PHE A 10 -4.152 3.913 -3.415 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.300 2.646 -4.983 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.785 1.900 -4.753 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.275 1.295 -3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.110 -0.513 -3.038 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.414 0.816 -6.786 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.680 -2.715 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.018 -1.376 -7.830 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.113 -3.132 -6.458 1.00 0.00 H new ATOM 114 N LYS A 11 -7.900 2.370 -3.150 1.00 0.00 N ATOM 115 CA LYS A 11 -8.910 2.210 -2.090 1.00 0.00 C ATOM 116 C LYS A 11 -9.520 0.800 -2.020 1.00 0.00 C ATOM 117 O LYS A 11 -10.240 0.370 -2.910 1.00 0.00 O ATOM 118 CB LYS A 11 -10.030 3.250 -2.160 1.00 0.00 C ATOM 119 CG LYS A 11 -9.670 4.610 -1.550 1.00 0.00 C ATOM 120 CD LYS A 11 -8.890 5.500 -2.510 1.00 0.00 C ATOM 121 CE LYS A 11 -8.990 6.960 -2.070 1.00 0.00 C ATOM 122 NZ LYS A 11 -8.300 7.800 -3.060 1.00 0.00 N ATOM 0 H LYS A 11 -8.284 2.445 -4.092 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.345 2.374 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.309 3.396 -3.203 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.908 2.856 -1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.584 5.122 -1.249 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.080 4.453 -0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.845 5.191 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.282 5.389 -3.521 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.035 7.258 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.540 7.089 -1.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.361 8.797 -2.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.301 7.517 -3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.749 7.680 -3.990 1.00 0.00 H new ATOM 127 N GLY A 12 -8.970 0.050 -1.070 1.00 0.00 N ATOM 128 CA GLY A 12 -9.580 -1.190 -0.570 1.00 0.00 C ATOM 129 C GLY A 12 -8.950 -2.490 -1.090 1.00 0.00 C ATOM 130 O GLY A 12 -7.720 -2.610 -1.060 1.00 0.00 O ATOM 0 H GLY A 12 -8.085 0.281 -0.620 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.524 -1.189 0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.637 -1.187 -0.835 1.00 0.00 H new ATOM 132 N PRO A 13 -9.780 -3.430 -1.590 1.00 0.00 N ATOM 133 CA PRO A 13 -9.390 -4.820 -1.910 1.00 0.00 C ATOM 134 C PRO A 13 -8.230 -4.920 -2.900 1.00 0.00 C ATOM 135 O PRO A 13 -8.390 -4.820 -4.120 1.00 0.00 O ATOM 136 CB PRO A 13 -10.650 -5.490 -2.460 1.00 0.00 C ATOM 137 CG PRO A 13 -11.790 -4.660 -1.890 1.00 0.00 C ATOM 138 CD PRO A 13 -11.220 -3.250 -1.880 1.00 0.00 C ATOM 0 HA PRO A 13 -9.017 -5.315 -1.013 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.660 -5.486 -3.550 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.718 -6.531 -2.144 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.686 -4.728 -2.507 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.067 -4.990 -0.889 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.372 -2.754 -2.839 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.703 -2.633 -1.122 1.00 0.00 H new ATOM 139 N CYS A 14 -7.060 -5.170 -2.320 1.00 0.00 N ATOM 140 CA CYS A 14 -5.780 -5.390 -3.030 1.00 0.00 C ATOM 141 C CYS A 14 -5.680 -6.760 -3.740 1.00 0.00 C ATOM 142 O CYS A 14 -4.680 -7.470 -3.690 1.00 0.00 O ATOM 143 CB CYS A 14 -4.640 -5.180 -2.020 1.00 0.00 C ATOM 144 SG CYS A 14 -4.810 -6.220 -0.530 1.00 0.00 S ATOM 0 H CYS A 14 -6.961 -5.229 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.710 -4.668 -3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.688 -5.400 -2.503 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.613 -4.131 -1.724 1.00 0.00 H new ATOM 146 N MET A 15 -6.700 -7.030 -4.560 1.00 0.00 N ATOM 147 CA MET A 15 -6.820 -8.260 -5.360 1.00 0.00 C ATOM 148 C MET A 15 -5.680 -8.390 -6.380 1.00 0.00 C ATOM 149 O MET A 15 -4.970 -9.400 -6.450 1.00 0.00 O ATOM 150 CB MET A 15 -8.170 -8.260 -6.070 1.00 0.00 C ATOM 151 CG MET A 15 -8.920 -9.570 -5.830 1.00 0.00 C ATOM 152 SD MET A 15 -9.450 -9.770 -4.090 1.00 0.00 S ATOM 153 CE MET A 15 -9.140 -11.510 -3.890 1.00 0.00 C ATOM 0 H MET A 15 -7.483 -6.389 -4.691 1.00 0.00 H new ATOM 0 HA MET A 15 -6.750 -9.117 -4.690 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.771 -7.423 -5.714 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.021 -8.114 -7.140 1.00 0.00 H new ATOM 0 HG2 MET A 15 -9.795 -9.607 -6.479 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.280 -10.407 -6.109 1.00 0.00 H new ATOM 0 HE1 MET A 15 -9.408 -11.813 -2.878 1.00 0.00 H new ATOM 0 HE2 MET A 15 -9.739 -12.071 -4.607 1.00 0.00 H new ATOM 0 HE3 MET A 15 -8.083 -11.713 -4.062 1.00 0.00 H new ATOM 155 N SER A 16 -5.420 -7.270 -7.050 1.00 0.00 N ATOM 156 CA SER A 16 -4.390 -7.100 -8.090 1.00 0.00 C ATOM 157 C SER A 16 -3.050 -6.580 -7.530 1.00 0.00 C ATOM 158 O SER A 16 -2.400 -5.760 -8.180 1.00 0.00 O ATOM 159 CB SER A 16 -4.970 -6.120 -9.100 1.00 0.00 C ATOM 160 OG SER A 16 -5.420 -4.950 -8.390 1.00 0.00 O ATOM 0 H SER A 16 -5.943 -6.411 -6.880 1.00 0.00 H new ATOM 0 HA SER A 16 -4.155 -8.064 -8.541 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.218 -5.848 -9.840 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.798 -6.578 -9.640 1.00 0.00 H new ATOM 0 HG SER A 16 -5.796 -4.306 -9.026 1.00 0.00 H new ATOM 163 N ASN A 17 -2.610 -7.110 -6.390 1.00 0.00 N ATOM 164 CA ASN A 17 -1.360 -6.770 -5.650 1.00 0.00 C ATOM 165 C ASN A 17 -0.300 -5.850 -6.280 1.00 0.00 C ATOM 166 O ASN A 17 0.080 -4.840 -5.700 1.00 0.00 O ATOM 167 CB ASN A 17 -0.670 -8.030 -5.150 1.00 0.00 C ATOM 168 CG ASN A 17 -1.080 -8.310 -3.710 1.00 0.00 C ATOM 169 OD1 ASN A 17 -1.280 -7.420 -2.900 1.00 0.00 O ATOM 170 ND2 ASN A 17 -1.100 -9.570 -3.350 1.00 0.00 N ATOM 0 H ASN A 17 -3.141 -7.839 -5.913 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.777 -6.143 -4.861 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.935 -8.876 -5.784 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.412 -7.912 -5.213 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.285 -9.820 -2.379 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.931 -10.301 -4.041 1.00 0.00 H new ATOM 174 N LYS A 18 0.210 -6.260 -7.430 1.00 0.00 N ATOM 175 CA LYS A 18 1.180 -5.480 -8.220 1.00 0.00 C ATOM 176 C LYS A 18 0.740 -4.010 -8.420 1.00 0.00 C ATOM 177 O LYS A 18 1.510 -3.090 -8.150 1.00 0.00 O ATOM 178 CB LYS A 18 1.270 -6.190 -9.570 1.00 0.00 C ATOM 179 CG LYS A 18 2.280 -5.500 -10.480 1.00 0.00 C ATOM 180 CD LYS A 18 2.260 -6.150 -11.860 1.00 0.00 C ATOM 181 CE LYS A 18 3.080 -7.430 -11.880 1.00 0.00 C ATOM 182 NZ LYS A 18 3.140 -7.790 -13.300 1.00 0.00 N ATOM 0 H LYS A 18 -0.034 -7.154 -7.856 1.00 0.00 H new ATOM 0 HA LYS A 18 2.138 -5.433 -7.703 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.560 -7.230 -9.420 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.290 -6.198 -10.047 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.043 -4.439 -10.564 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.279 -5.570 -10.049 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.231 -6.370 -12.146 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.654 -5.452 -12.599 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.076 -7.273 -11.466 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.609 -8.215 -11.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.689 -8.666 -13.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.176 -7.936 -13.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.597 -7.023 -13.833 1.00 0.00 H new ATOM 187 N ASN A 19 -0.540 -3.830 -8.740 1.00 0.00 N ATOM 188 CA ASN A 19 -1.190 -2.530 -8.950 1.00 0.00 C ATOM 189 C ASN A 19 -1.280 -1.690 -7.670 1.00 0.00 C ATOM 190 O ASN A 19 -0.990 -0.490 -7.690 1.00 0.00 O ATOM 191 CB ASN A 19 -2.580 -2.730 -9.560 1.00 0.00 C ATOM 192 CG ASN A 19 -2.450 -3.240 -11.000 1.00 0.00 C ATOM 193 OD1 ASN A 19 -2.600 -4.410 -11.290 1.00 0.00 O ATOM 194 ND2 ASN A 19 -2.210 -2.330 -11.910 1.00 0.00 N ATOM 0 H ASN A 19 -1.181 -4.614 -8.866 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.563 -1.970 -9.643 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.150 -3.442 -8.963 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.131 -1.790 -9.546 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.145 -2.596 -12.893 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.088 -1.355 -11.637 1.00 0.00 H new ATOM 198 N CYS A 20 -1.510 -2.380 -6.550 1.00 0.00 N ATOM 199 CA CYS A 20 -1.450 -1.790 -5.200 1.00 0.00 C ATOM 200 C CYS A 20 -0.040 -1.220 -4.910 1.00 0.00 C ATOM 201 O CYS A 20 0.080 -0.020 -4.630 1.00 0.00 O ATOM 202 CB CYS A 20 -1.900 -2.860 -4.200 1.00 0.00 C ATOM 203 SG CYS A 20 -1.520 -2.490 -2.450 1.00 0.00 S ATOM 0 H CYS A 20 -1.745 -3.372 -6.549 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.123 -0.937 -5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.976 -3.000 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.429 -3.806 -4.466 1.00 0.00 H new ATOM 205 N ALA A 21 0.990 -2.020 -5.190 1.00 0.00 N ATOM 206 CA ALA A 21 2.400 -1.570 -5.110 1.00 0.00 C ATOM 207 C ALA A 21 2.750 -0.440 -6.080 1.00 0.00 C ATOM 208 O ALA A 21 3.310 0.580 -5.670 1.00 0.00 O ATOM 209 CB ALA A 21 3.330 -2.770 -5.330 1.00 0.00 C ATOM 0 H ALA A 21 0.883 -2.993 -5.477 1.00 0.00 H new ATOM 0 HA ALA A 21 2.539 -1.153 -4.112 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.368 -2.442 -5.272 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.143 -3.521 -4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.141 -3.202 -6.313 1.00 0.00 H new ATOM 211 N GLN A 22 2.310 -0.590 -7.320 1.00 0.00 N ATOM 212 CA GLN A 22 2.490 0.400 -8.400 1.00 0.00 C ATOM 213 C GLN A 22 1.930 1.790 -8.030 1.00 0.00 C ATOM 214 O GLN A 22 2.670 2.770 -8.130 1.00 0.00 O ATOM 215 CB GLN A 22 1.810 -0.170 -9.650 1.00 0.00 C ATOM 216 CG GLN A 22 1.880 0.750 -10.870 1.00 0.00 C ATOM 217 CD GLN A 22 0.640 0.540 -11.730 1.00 0.00 C ATOM 218 OE1 GLN A 22 0.820 0.070 -12.870 1.00 0.00 O ATOM 219 NE2 GLN A 22 -0.480 0.750 -11.200 1.00 0.00 N ATOM 0 H GLN A 22 1.803 -1.422 -7.623 1.00 0.00 H new ATOM 0 HA GLN A 22 3.553 0.563 -8.579 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.274 -1.124 -9.900 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.764 -0.374 -9.421 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.944 1.791 -10.552 1.00 0.00 H new ATOM 0 HG3 GLN A 22 2.779 0.538 -11.449 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.534 1.139 -10.259 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.335 0.532 -11.711 1.00 0.00 H new ATOM 221 N VAL A 23 0.690 1.840 -7.540 1.00 0.00 N ATOM 222 CA VAL A 23 0.070 3.100 -7.060 1.00 0.00 C ATOM 223 C VAL A 23 0.920 3.740 -5.950 1.00 0.00 C ATOM 224 O VAL A 23 1.400 4.850 -6.120 1.00 0.00 O ATOM 225 CB VAL A 23 -1.390 2.850 -6.620 1.00 0.00 C ATOM 226 CG1 VAL A 23 -2.030 4.010 -5.840 1.00 0.00 C ATOM 227 CG2 VAL A 23 -2.250 2.590 -7.860 1.00 0.00 C ATOM 0 H VAL A 23 0.084 1.024 -7.460 1.00 0.00 H new ATOM 0 HA VAL A 23 0.039 3.815 -7.882 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.352 1.994 -5.947 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.053 3.747 -5.572 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.455 4.200 -4.934 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.036 4.906 -6.461 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.282 2.413 -7.557 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.210 3.457 -8.519 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.872 1.715 -8.388 1.00 0.00 H new ATOM 229 N CYS A 24 1.210 2.950 -4.920 1.00 0.00 N ATOM 230 CA CYS A 24 2.050 3.400 -3.800 1.00 0.00 C ATOM 231 C CYS A 24 3.450 3.930 -4.190 1.00 0.00 C ATOM 232 O CYS A 24 3.800 5.060 -3.860 1.00 0.00 O ATOM 233 CB CYS A 24 2.080 2.280 -2.780 1.00 0.00 C ATOM 234 SG CYS A 24 0.470 2.300 -1.910 1.00 0.00 S ATOM 0 H CYS A 24 0.877 1.990 -4.832 1.00 0.00 H new ATOM 0 HA CYS A 24 1.600 4.293 -3.367 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.242 1.319 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.900 2.422 -2.076 1.00 0.00 H new ATOM 236 N GLN A 25 4.110 3.220 -5.100 1.00 0.00 N ATOM 237 CA GLN A 25 5.400 3.640 -5.680 1.00 0.00 C ATOM 238 C GLN A 25 5.330 4.980 -6.440 1.00 0.00 C ATOM 239 O GLN A 25 6.090 5.900 -6.160 1.00 0.00 O ATOM 240 CB GLN A 25 5.930 2.540 -6.600 1.00 0.00 C ATOM 241 CG GLN A 25 6.450 1.350 -5.780 1.00 0.00 C ATOM 242 CD GLN A 25 6.820 0.160 -6.660 1.00 0.00 C ATOM 243 OE1 GLN A 25 6.240 -0.920 -6.410 1.00 0.00 O ATOM 244 NE2 GLN A 25 7.670 0.350 -7.560 1.00 0.00 N ATOM 0 H GLN A 25 3.770 2.330 -5.464 1.00 0.00 H new ATOM 0 HA GLN A 25 6.082 3.801 -4.845 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.138 2.207 -7.271 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.731 2.936 -7.224 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.323 1.661 -5.206 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.689 1.046 -5.062 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.086 1.273 -7.682 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.946 -0.419 -8.171 1.00 0.00 H new ATOM 246 N GLN A 26 4.300 5.090 -7.270 1.00 0.00 N ATOM 247 CA GLN A 26 3.930 6.290 -8.050 1.00 0.00 C ATOM 248 C GLN A 26 3.570 7.500 -7.160 1.00 0.00 C ATOM 249 O GLN A 26 3.710 8.650 -7.550 1.00 0.00 O ATOM 250 CB GLN A 26 2.720 5.860 -8.870 1.00 0.00 C ATOM 251 CG GLN A 26 2.760 6.310 -10.330 1.00 0.00 C ATOM 252 CD GLN A 26 1.610 5.650 -11.080 1.00 0.00 C ATOM 253 OE1 GLN A 26 1.720 4.430 -11.370 1.00 0.00 O ATOM 254 NE2 GLN A 26 0.600 6.350 -11.300 1.00 0.00 N ATOM 0 H GLN A 26 3.661 4.312 -7.434 1.00 0.00 H new ATOM 0 HA GLN A 26 4.768 6.625 -8.660 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.642 4.773 -8.839 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.819 6.258 -8.403 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.678 7.395 -10.393 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.713 6.036 -10.783 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.594 7.334 -11.032 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.219 5.938 -11.747 1.00 0.00 H new ATOM 256 N GLU A 27 2.990 7.170 -6.010 1.00 0.00 N ATOM 257 CA GLU A 27 2.500 8.080 -4.970 1.00 0.00 C ATOM 258 C GLU A 27 3.590 8.690 -4.070 1.00 0.00 C ATOM 259 O GLU A 27 3.350 9.710 -3.420 1.00 0.00 O ATOM 260 CB GLU A 27 1.580 7.230 -4.100 1.00 0.00 C ATOM 261 CG GLU A 27 0.180 7.790 -4.010 1.00 0.00 C ATOM 262 CD GLU A 27 -0.530 7.190 -2.800 1.00 0.00 C ATOM 263 OE1 GLU A 27 -0.560 6.000 -2.510 1.00 0.00 O ATOM 264 OE2 GLU A 27 -1.090 8.100 -2.050 1.00 0.00 O ATOM 0 H GLU A 27 2.838 6.193 -5.759 1.00 0.00 H new ATOM 0 HA GLU A 27 2.022 8.931 -5.455 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.537 6.219 -4.504 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.002 7.155 -3.098 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.216 8.876 -3.923 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.374 7.562 -4.921 1.00 0.00 H new ATOM 266 N GLY A 28 4.640 7.900 -3.860 1.00 0.00 N ATOM 267 CA GLY A 28 5.800 8.240 -3.010 1.00 0.00 C ATOM 268 C GLY A 28 6.040 7.270 -1.840 1.00 0.00 C ATOM 269 O GLY A 28 6.510 7.690 -0.790 1.00 0.00 O ATOM 0 H GLY A 28 4.719 6.976 -4.285 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.695 8.267 -3.632 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.659 9.244 -2.610 1.00 0.00 H new ATOM 271 N TRP A 29 5.840 5.980 -2.090 1.00 0.00 N ATOM 272 CA TRP A 29 6.070 4.870 -1.140 1.00 0.00 C ATOM 273 C TRP A 29 7.120 3.920 -1.740 1.00 0.00 C ATOM 274 O TRP A 29 7.250 3.830 -2.960 1.00 0.00 O ATOM 275 CB TRP A 29 4.790 4.070 -0.870 1.00 0.00 C ATOM 276 CG TRP A 29 3.680 4.830 -0.140 1.00 0.00 C ATOM 277 CD1 TRP A 29 2.700 5.540 -0.720 1.00 0.00 C ATOM 278 CD2 TRP A 29 3.540 5.000 1.230 1.00 0.00 C ATOM 279 NE1 TRP A 29 1.980 6.170 0.210 1.00 0.00 N ATOM 280 CE2 TRP A 29 2.460 5.880 1.420 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.300 4.550 2.330 1.00 0.00 C ATOM 282 CZ2 TRP A 29 2.120 6.340 2.710 1.00 0.00 C ATOM 283 CZ3 TRP A 29 3.980 5.020 3.620 1.00 0.00 C ATOM 284 CH2 TRP A 29 2.900 5.910 3.800 1.00 0.00 C ATOM 0 H TRP A 29 5.499 5.654 -2.994 1.00 0.00 H new ATOM 0 HA TRP A 29 6.409 5.298 -0.197 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.397 3.714 -1.822 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.050 3.189 -0.283 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.520 5.594 -1.784 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.184 6.780 0.024 1.00 0.00 H new ATOM 0 HE3 TRP A 29 5.115 3.856 2.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.282 7.005 2.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 4.562 4.699 4.471 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.668 6.268 4.792 1.00 0.00 H new ATOM 287 N GLY A 30 7.680 3.070 -0.880 1.00 0.00 N ATOM 288 CA GLY A 30 8.720 2.100 -1.270 1.00 0.00 C ATOM 289 C GLY A 30 8.180 0.670 -1.440 1.00 0.00 C ATOM 290 O GLY A 30 8.910 -0.300 -1.220 1.00 0.00 O ATOM 0 H GLY A 30 7.430 3.029 0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.177 2.423 -2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.507 2.097 -0.516 1.00 0.00 H new ATOM 292 N GLY A 31 6.930 0.570 -1.870 1.00 0.00 N ATOM 293 CA GLY A 31 6.190 -0.700 -2.030 1.00 0.00 C ATOM 294 C GLY A 31 4.840 -0.670 -1.300 1.00 0.00 C ATOM 295 O GLY A 31 4.400 0.370 -0.810 1.00 0.00 O ATOM 0 H GLY A 31 6.376 1.387 -2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.026 -0.894 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.793 -1.523 -1.645 1.00 0.00 H new ATOM 297 N GLY A 32 4.160 -1.800 -1.380 1.00 0.00 N ATOM 298 CA GLY A 32 2.960 -2.090 -0.560 1.00 0.00 C ATOM 299 C GLY A 32 1.980 -3.020 -1.270 1.00 0.00 C ATOM 300 O GLY A 32 1.860 -3.020 -2.490 1.00 0.00 O ATOM 0 H GLY A 32 4.413 -2.557 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.268 -2.543 0.382 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.456 -1.155 -0.315 1.00 0.00 H new ATOM 302 N ASN A 33 1.400 -3.920 -0.500 1.00 0.00 N ATOM 303 CA ASN A 33 0.460 -4.930 -1.030 1.00 0.00 C ATOM 304 C ASN A 33 -0.650 -5.220 0.000 1.00 0.00 C ATOM 305 O ASN A 33 -1.110 -4.300 0.680 1.00 0.00 O ATOM 306 CB ASN A 33 1.240 -6.140 -1.590 1.00 0.00 C ATOM 307 CG ASN A 33 2.090 -6.910 -0.580 1.00 0.00 C ATOM 308 OD1 ASN A 33 1.610 -7.470 0.400 1.00 0.00 O ATOM 309 ND2 ASN A 33 3.350 -7.090 -0.890 1.00 0.00 N ATOM 0 H ASN A 33 1.555 -3.985 0.506 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.088 -4.555 -1.894 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.527 -6.832 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.891 -5.789 -2.391 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.935 -7.697 -0.316 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.746 -6.623 -1.706 1.00 0.00 H new ATOM 313 N CYS A 34 -1.040 -6.480 0.130 1.00 0.00 N ATOM 314 CA CYS A 34 -2.040 -6.910 1.120 1.00 0.00 C ATOM 315 C CYS A 34 -1.380 -7.100 2.500 1.00 0.00 C ATOM 316 O CYS A 34 -1.090 -8.200 2.960 1.00 0.00 O ATOM 317 CB CYS A 34 -2.730 -8.180 0.610 1.00 0.00 C ATOM 318 SG CYS A 34 -3.760 -7.940 -0.880 1.00 0.00 S ATOM 0 H CYS A 34 -0.677 -7.240 -0.445 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.804 -6.143 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.969 -8.929 0.392 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.355 -8.583 1.407 1.00 0.00 H new ATOM 320 N ASP A 35 -1.130 -5.950 3.110 1.00 0.00 N ATOM 321 CA ASP A 35 -0.370 -5.850 4.370 1.00 0.00 C ATOM 322 C ASP A 35 -1.280 -5.490 5.560 1.00 0.00 C ATOM 323 O ASP A 35 -2.050 -4.530 5.520 1.00 0.00 O ATOM 324 CB ASP A 35 0.760 -4.830 4.250 1.00 0.00 C ATOM 325 CG ASP A 35 1.830 -5.280 3.250 1.00 0.00 C ATOM 326 OD1 ASP A 35 2.750 -6.010 3.690 1.00 0.00 O ATOM 327 OD2 ASP A 35 1.740 -4.850 2.080 1.00 0.00 O ATOM 0 H ASP A 35 -1.446 -5.049 2.751 1.00 0.00 H new ATOM 0 HA ASP A 35 0.061 -6.833 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 35 0.351 -3.870 3.937 1.00 0.00 H new ATOM 0 HB3 ASP A 35 1.217 -4.678 5.228 1.00 0.00 H new ATOM 329 N GLY A 36 -1.160 -6.330 6.580 1.00 0.00 N ATOM 330 CA GLY A 36 -1.970 -6.240 7.810 1.00 0.00 C ATOM 331 C GLY A 36 -3.390 -6.770 7.530 1.00 0.00 C ATOM 332 O GLY A 36 -3.560 -7.990 7.420 1.00 0.00 O ATOM 0 H GLY A 36 -0.495 -7.103 6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -1.505 -6.819 8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -2.017 -5.206 8.152 1.00 0.00 H new ATOM 334 N PRO A 37 -4.400 -5.890 7.420 1.00 0.00 N ATOM 335 CA PRO A 37 -5.730 -6.280 6.910 1.00 0.00 C ATOM 336 C PRO A 37 -5.600 -6.650 5.430 1.00 0.00 C ATOM 337 O PRO A 37 -5.270 -5.820 4.580 1.00 0.00 O ATOM 338 CB PRO A 37 -6.610 -5.050 7.090 1.00 0.00 C ATOM 339 CG PRO A 37 -5.960 -4.330 8.270 1.00 0.00 C ATOM 340 CD PRO A 37 -4.470 -4.560 8.050 1.00 0.00 C ATOM 0 HA PRO A 37 -6.152 -7.139 7.431 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.622 -4.428 6.195 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.644 -5.321 7.303 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.205 -3.268 8.277 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.293 -4.740 9.223 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.039 -3.792 7.408 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.920 -4.535 8.991 1.00 0.00 H new ATOM 341 N PHE A 38 -5.970 -7.900 5.140 1.00 0.00 N ATOM 342 CA PHE A 38 -5.870 -8.480 3.790 1.00 0.00 C ATOM 343 C PHE A 38 -6.590 -7.690 2.690 1.00 0.00 C ATOM 344 O PHE A 38 -6.120 -7.660 1.560 1.00 0.00 O ATOM 345 CB PHE A 38 -6.380 -9.930 3.830 1.00 0.00 C ATOM 346 CG PHE A 38 -6.110 -10.690 2.530 1.00 0.00 C ATOM 347 CD1 PHE A 38 -4.780 -11.060 2.210 1.00 0.00 C ATOM 348 CD2 PHE A 38 -7.170 -10.920 1.620 1.00 0.00 C ATOM 349 CE1 PHE A 38 -4.510 -11.660 0.960 1.00 0.00 C ATOM 350 CE2 PHE A 38 -6.900 -11.520 0.370 1.00 0.00 C ATOM 351 CZ PHE A 38 -5.570 -11.880 0.050 1.00 0.00 C ATOM 0 H PHE A 38 -6.349 -8.544 5.834 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.816 -8.439 3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.904 -10.455 4.658 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.452 -9.928 4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.981 -10.885 2.915 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.180 -10.638 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.502 -11.948 0.701 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.699 -11.702 -0.333 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.360 -12.332 -0.908 1.00 0.00 H new ATOM 353 N ARG A 39 -7.660 -6.980 3.040 1.00 0.00 N ATOM 354 CA ARG A 39 -8.480 -6.270 2.040 1.00 0.00 C ATOM 355 C ARG A 39 -8.240 -4.760 1.980 1.00 0.00 C ATOM 356 O ARG A 39 -9.110 -3.960 1.650 1.00 0.00 O ATOM 357 CB ARG A 39 -9.960 -6.620 2.230 1.00 0.00 C ATOM 358 CG ARG A 39 -10.240 -8.060 1.820 1.00 0.00 C ATOM 359 CD ARG A 39 -9.840 -8.320 0.360 1.00 0.00 C ATOM 360 NE ARG A 39 -10.300 -9.670 0.010 1.00 0.00 N ATOM 361 CZ ARG A 39 -11.470 -9.960 -0.560 1.00 0.00 C ATOM 362 NH1 ARG A 39 -12.260 -9.020 -1.080 1.00 0.00 N ATOM 363 NH2 ARG A 39 -11.830 -11.230 -0.700 1.00 0.00 N ATOM 0 H ARG A 39 -7.985 -6.876 4.001 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.156 -6.626 1.062 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.240 -6.475 3.273 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.576 -5.944 1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.692 -8.738 2.474 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.300 -8.277 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.291 -7.578 -0.299 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.760 -8.239 0.238 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.675 -10.448 0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.976 -8.041 -1.050 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.149 -9.280 -1.508 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.214 -11.974 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.723 -11.462 -1.135 1.00 0.00 H new ATOM 370 N ARG A 40 -6.970 -4.440 2.220 1.00 0.00 N ATOM 371 CA ARG A 40 -6.500 -3.060 2.170 1.00 0.00 C ATOM 372 C ARG A 40 -5.080 -2.990 1.620 1.00 0.00 C ATOM 373 O ARG A 40 -4.190 -3.730 2.040 1.00 0.00 O ATOM 374 CB ARG A 40 -6.590 -2.430 3.570 1.00 0.00 C ATOM 375 CG ARG A 40 -6.470 -0.910 3.500 1.00 0.00 C ATOM 376 CD ARG A 40 -7.560 -0.360 2.570 1.00 0.00 C ATOM 377 NE ARG A 40 -7.220 1.000 2.130 1.00 0.00 N ATOM 378 CZ ARG A 40 -8.030 2.050 2.210 1.00 0.00 C ATOM 379 NH1 ARG A 40 -9.210 1.980 2.810 1.00 0.00 N ATOM 380 NH2 ARG A 40 -7.650 3.200 1.680 1.00 0.00 N ATOM 0 H ARG A 40 -6.247 -5.121 2.452 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.138 -2.492 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.538 -2.702 4.034 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.799 -2.831 4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.573 -0.479 4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.484 -0.628 3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.671 -1.012 1.704 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.519 -0.352 3.088 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.292 1.149 1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.519 1.102 3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.809 2.804 2.855 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.744 3.273 1.217 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.262 4.014 1.735 1.00 0.00 H new ATOM 387 N CYS A 41 -4.980 -2.240 0.530 1.00 0.00 N ATOM 388 CA CYS A 41 -3.680 -1.780 0.020 1.00 0.00 C ATOM 389 C CYS A 41 -3.020 -0.890 1.070 1.00 0.00 C ATOM 390 O CYS A 41 -3.500 0.200 1.400 1.00 0.00 O ATOM 391 CB CYS A 41 -3.870 -1.010 -1.290 1.00 0.00 C ATOM 392 SG CYS A 41 -2.280 -0.640 -2.110 1.00 0.00 S ATOM 0 H CYS A 41 -5.780 -1.933 -0.023 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.040 -2.639 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.498 -1.593 -1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.398 -0.078 -1.088 1.00 0.00 H new ATOM 394 N LYS A 42 -2.090 -1.540 1.750 1.00 0.00 N ATOM 395 CA LYS A 42 -1.320 -0.930 2.840 1.00 0.00 C ATOM 396 C LYS A 42 0.170 -0.960 2.480 1.00 0.00 C ATOM 397 O LYS A 42 0.780 -2.010 2.240 1.00 0.00 O ATOM 398 CB LYS A 42 -1.610 -1.670 4.130 1.00 0.00 C ATOM 399 CG LYS A 42 -1.270 -0.820 5.350 1.00 0.00 C ATOM 400 CD LYS A 42 -1.780 -1.560 6.580 1.00 0.00 C ATOM 401 CE LYS A 42 -2.230 -0.610 7.690 1.00 0.00 C ATOM 402 NZ LYS A 42 -1.060 0.050 8.270 1.00 0.00 N ATOM 0 H LYS A 42 -1.841 -2.512 1.566 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.608 0.111 2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.663 -1.949 4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.034 -2.595 4.158 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.194 -0.660 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.735 0.163 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.614 -2.201 6.295 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.993 -2.211 6.960 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.919 0.134 7.290 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.769 -1.162 8.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.365 0.697 9.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.418 -0.666 8.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.564 0.589 7.532 1.00 0.00 H new ATOM 407 N CYS A 43 0.680 0.250 2.480 1.00 0.00 N ATOM 408 CA CYS A 43 1.960 0.570 1.830 1.00 0.00 C ATOM 409 C CYS A 43 3.060 1.010 2.790 1.00 0.00 C ATOM 410 O CYS A 43 2.830 1.650 3.820 1.00 0.00 O ATOM 411 CB CYS A 43 1.680 1.590 0.740 1.00 0.00 C ATOM 412 SG CYS A 43 0.710 0.780 -0.580 1.00 0.00 S ATOM 0 H CYS A 43 0.231 1.050 2.926 1.00 0.00 H new ATOM 0 HA CYS A 43 2.369 -0.342 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.130 2.438 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.615 1.980 0.338 1.00 0.00 H new ATOM 414 N ILE A 44 4.250 0.680 2.330 1.00 0.00 N ATOM 415 CA ILE A 44 5.490 0.780 3.120 1.00 0.00 C ATOM 416 C ILE A 44 6.450 1.830 2.570 1.00 0.00 C ATOM 417 O ILE A 44 6.520 2.070 1.370 1.00 0.00 O ATOM 418 CB ILE A 44 6.270 -0.540 3.240 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.340 -1.310 1.910 1.00 0.00 C ATOM 420 CG2 ILE A 44 5.730 -1.350 4.410 1.00 0.00 C ATOM 421 CD1 ILE A 44 7.420 -2.390 1.880 1.00 0.00 C ATOM 0 H ILE A 44 4.400 0.328 1.384 1.00 0.00 H new ATOM 0 HA ILE A 44 5.133 1.067 4.109 1.00 0.00 H new ATOM 0 HB ILE A 44 7.314 -0.317 3.462 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.372 -1.772 1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.523 -0.603 1.101 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.285 -2.285 4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.843 -0.778 5.331 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.675 -1.568 4.246 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.408 -2.889 0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.396 -1.933 2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 44 7.227 -3.120 2.666 1.00 0.00 H new ATOM 423 N ARG A 45 7.200 2.360 3.520 1.00 0.00 N ATOM 424 CA ARG A 45 8.290 3.310 3.290 1.00 0.00 C ATOM 425 C ARG A 45 9.200 3.320 4.520 1.00 0.00 C ATOM 426 O ARG A 45 8.780 3.070 5.650 1.00 0.00 O ATOM 427 CB ARG A 45 7.650 4.690 3.130 1.00 0.00 C ATOM 428 CG ARG A 45 8.540 5.690 2.420 1.00 0.00 C ATOM 429 CD ARG A 45 7.710 6.890 1.980 1.00 0.00 C ATOM 430 NE ARG A 45 7.560 7.840 3.080 1.00 0.00 N ATOM 431 CZ ARG A 45 6.890 8.990 3.050 1.00 0.00 C ATOM 432 NH1 ARG A 45 6.240 9.420 1.980 1.00 0.00 N ATOM 433 NH2 ARG A 45 6.870 9.730 4.150 1.00 0.00 N ATOM 0 H ARG A 45 7.068 2.138 4.507 1.00 0.00 H new ATOM 0 HA ARG A 45 8.874 3.043 2.409 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.718 4.587 2.575 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.393 5.079 4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.342 6.013 3.083 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.010 5.223 1.555 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.189 7.379 1.132 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.728 6.557 1.643 1.00 0.00 H new ATOM 0 HE ARG A 45 8.015 7.597 3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.238 8.862 1.126 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.742 10.309 2.009 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.359 9.413 4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.365 10.616 4.159 1.00 0.00 H new ATOM 440 N GLN A 46 10.470 3.590 4.240 1.00 0.00 N ATOM 441 CA GLN A 46 11.480 3.820 5.290 1.00 0.00 C ATOM 442 C GLN A 46 11.470 5.300 5.670 1.00 0.00 C ATOM 443 O GLN A 46 11.710 6.180 4.840 1.00 0.00 O ATOM 444 CB GLN A 46 12.860 3.420 4.780 1.00 0.00 C ATOM 445 CG GLN A 46 13.840 3.160 5.930 1.00 0.00 C ATOM 446 CD GLN A 46 13.500 1.890 6.730 1.00 0.00 C ATOM 447 OE1 GLN A 46 13.150 0.870 6.090 1.00 0.00 O ATOM 448 NE2 GLN A 46 13.630 1.960 7.970 1.00 0.00 N ATOM 0 H GLN A 46 10.836 3.657 3.290 1.00 0.00 H new ATOM 0 HA GLN A 46 11.245 3.216 6.166 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.775 2.524 4.166 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.253 4.209 4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 46 14.849 3.071 5.528 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.840 4.018 6.602 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.920 2.836 8.404 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.446 1.141 8.549 1.00 0.00 H new ATOM 450 N CYS A 47 11.050 5.540 6.900 1.00 0.00 N ATOM 451 CA CYS A 47 11.050 6.880 7.510 1.00 0.00 C ATOM 452 C CYS A 47 12.190 7.060 8.530 1.00 0.00 C ATOM 453 O CYS A 47 13.350 7.010 8.070 1.00 0.00 O ATOM 454 CB CYS A 47 9.650 7.140 8.070 1.00 0.00 C ATOM 455 SG CYS A 47 8.460 7.580 6.750 1.00 0.00 S ATOM 456 OXT CYS A 47 11.920 7.170 9.740 1.00 0.00 O ATOM 0 H CYS A 47 10.694 4.811 7.518 1.00 0.00 H new ATOM 0 HA CYS A 47 11.264 7.642 6.760 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.298 6.252 8.595 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.695 7.946 8.802 1.00 0.00 H new TER 458 CYS A 47