USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 109 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 19 ASN : amide:sc= 0.198 K(o=0.47,f=-0.71) USER MOD Set 1.2: A 22 GLN : amide:sc= 0.275 K(o=0.47,f=-1.9) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 116:sc= 0.106 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 53:sc= 0.0398 USER MOD Single : A 17 ASN : amide:sc= 0.272 K(o=0.27,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -177:sc= -0.287 (180deg=-0.314) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.0742 K(o=-0.074,f=-1.9) USER MOD Single : A 42 LYS NZ :NH3+ -143:sc= 0.194 (180deg=0) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.930 -9.930 -1.320 1.00 0.00 N ATOM 2 CA ARG A 1 -12.350 -9.560 -2.630 1.00 0.00 C ATOM 3 C ARG A 1 -10.950 -8.920 -2.650 1.00 0.00 C ATOM 4 O ARG A 1 -10.050 -9.360 -3.370 1.00 0.00 O ATOM 5 CB ARG A 1 -13.360 -8.710 -3.420 1.00 0.00 C ATOM 6 CG ARG A 1 -13.090 -8.810 -4.920 1.00 0.00 C ATOM 7 CD ARG A 1 -13.300 -10.260 -5.390 1.00 0.00 C ATOM 8 NE ARG A 1 -12.370 -10.530 -6.480 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.790 -11.700 -6.760 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.660 -12.700 -5.890 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.060 -11.760 -7.860 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.872 -10.348 -1.463 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.312 -10.622 -0.850 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.015 -9.081 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.164 -10.521 -3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -14.374 -9.047 -3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.295 -7.669 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.756 -8.141 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.071 -8.491 -5.138 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.131 -10.954 -4.567 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.328 -10.406 -5.723 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.139 -9.746 -7.090 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.016 -12.598 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.205 -13.567 -6.174 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.960 -10.935 -8.451 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.596 -12.631 -8.118 1.00 0.00 H new ATOM 20 N ILE A 2 -10.790 -7.910 -1.810 1.00 0.00 N ATOM 21 CA ILE A 2 -9.560 -7.110 -1.720 1.00 0.00 C ATOM 22 C ILE A 2 -8.950 -7.280 -0.320 1.00 0.00 C ATOM 23 O ILE A 2 -9.580 -6.970 0.690 1.00 0.00 O ATOM 24 CB ILE A 2 -9.810 -5.620 -2.060 1.00 0.00 C ATOM 25 CG1 ILE A 2 -10.570 -5.400 -3.390 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.510 -4.820 -2.040 1.00 0.00 C ATOM 27 CD1 ILE A 2 -9.900 -5.950 -4.660 1.00 0.00 C ATOM 0 H ILE A 2 -11.516 -7.612 -1.159 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.851 -7.473 -2.464 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.466 -5.248 -1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.556 -5.856 -3.299 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.725 -4.329 -3.522 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.720 -3.778 -2.283 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.062 -4.878 -1.048 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.818 -5.231 -2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.527 -5.734 -5.525 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -8.926 -5.478 -4.791 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -9.771 -7.028 -4.565 1.00 0.00 H new ATOM 29 N CYS A 3 -7.770 -7.860 -0.330 1.00 0.00 N ATOM 30 CA CYS A 3 -6.960 -8.060 0.890 1.00 0.00 C ATOM 31 C CYS A 3 -6.060 -6.840 1.110 1.00 0.00 C ATOM 32 O CYS A 3 -5.430 -6.340 0.180 1.00 0.00 O ATOM 33 CB CYS A 3 -6.140 -9.350 0.790 1.00 0.00 C ATOM 34 SG CYS A 3 -7.190 -10.840 0.960 1.00 0.00 S ATOM 0 H CYS A 3 -7.328 -8.214 -1.179 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.622 -8.163 1.750 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.622 -9.378 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.374 -9.355 1.566 1.00 0.00 H new ATOM 36 N ARG A 4 -6.060 -6.390 2.360 1.00 0.00 N ATOM 37 CA ARG A 4 -5.440 -5.120 2.750 1.00 0.00 C ATOM 38 C ARG A 4 -4.450 -5.280 3.910 1.00 0.00 C ATOM 39 O ARG A 4 -4.810 -5.680 5.020 1.00 0.00 O ATOM 40 CB ARG A 4 -6.510 -4.060 3.070 1.00 0.00 C ATOM 41 CG ARG A 4 -7.100 -3.480 1.780 1.00 0.00 C ATOM 42 CD ARG A 4 -8.600 -3.750 1.630 1.00 0.00 C ATOM 43 NE ARG A 4 -9.350 -3.040 2.680 1.00 0.00 N ATOM 44 CZ ARG A 4 -9.970 -3.600 3.720 1.00 0.00 C ATOM 45 NH1 ARG A 4 -10.050 -4.920 3.870 1.00 0.00 N ATOM 46 NH2 ARG A 4 -10.530 -2.830 4.640 1.00 0.00 N ATOM 0 H ARG A 4 -6.490 -6.893 3.136 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.861 -4.774 1.894 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.303 -4.506 3.670 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.070 -3.261 3.666 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.927 -2.404 1.760 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.574 -3.903 0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.939 -3.424 0.647 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.793 -4.821 1.695 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.400 -2.024 2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.629 -5.539 3.177 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.532 -5.313 4.678 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.486 -1.815 4.551 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.006 -3.252 5.438 1.00 0.00 H new ATOM 53 N ARG A 5 -3.190 -5.150 3.520 1.00 0.00 N ATOM 54 CA ARG A 5 -2.030 -5.340 4.410 1.00 0.00 C ATOM 55 C ARG A 5 -1.120 -4.120 4.490 1.00 0.00 C ATOM 56 O ARG A 5 -0.880 -3.460 3.480 1.00 0.00 O ATOM 57 CB ARG A 5 -1.210 -6.540 3.920 1.00 0.00 C ATOM 58 CG ARG A 5 -1.630 -7.860 4.580 1.00 0.00 C ATOM 59 CD ARG A 5 -1.240 -7.900 6.060 1.00 0.00 C ATOM 60 NE ARG A 5 0.220 -7.790 6.220 1.00 0.00 N ATOM 61 CZ ARG A 5 0.870 -6.950 7.030 1.00 0.00 C ATOM 62 NH1 ARG A 5 0.270 -6.320 8.030 1.00 0.00 N ATOM 63 NH2 ARG A 5 2.200 -6.920 6.990 1.00 0.00 N ATOM 0 H ARG A 5 -2.930 -4.906 2.564 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.427 -5.509 5.411 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.317 -6.630 2.839 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.154 -6.359 4.121 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.708 -7.989 4.484 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.162 -8.694 4.057 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.731 -7.085 6.592 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.590 -8.830 6.508 1.00 0.00 H new ATOM 0 HE ARG A 5 0.792 -8.418 5.656 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.724 -6.469 8.203 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.802 -5.686 8.626 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.705 -7.532 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.714 -6.285 7.601 1.00 0.00 H new ATOM 70 N ARG A 6 -0.480 -3.950 5.640 1.00 0.00 N ATOM 71 CA ARG A 6 0.410 -2.790 5.850 1.00 0.00 C ATOM 72 C ARG A 6 1.790 -3.080 5.260 1.00 0.00 C ATOM 73 O ARG A 6 2.400 -4.120 5.540 1.00 0.00 O ATOM 74 CB ARG A 6 0.520 -2.440 7.330 1.00 0.00 C ATOM 75 CG ARG A 6 -0.760 -1.760 7.810 1.00 0.00 C ATOM 76 CD ARG A 6 -0.750 -1.600 9.330 1.00 0.00 C ATOM 77 NE ARG A 6 0.210 -0.570 9.760 1.00 0.00 N ATOM 78 CZ ARG A 6 -0.040 0.420 10.620 1.00 0.00 C ATOM 79 NH1 ARG A 6 -1.220 0.550 11.220 1.00 0.00 N ATOM 80 NH2 ARG A 6 0.910 1.260 10.990 1.00 0.00 N ATOM 0 H ARG A 6 -0.551 -4.583 6.436 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.020 -1.929 5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.700 -3.344 7.912 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.373 -1.781 7.492 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.858 -0.783 7.337 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.626 -2.349 7.507 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.749 -1.334 9.675 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.495 -2.552 9.795 1.00 0.00 H new ATOM 0 HE ARG A 6 1.150 -0.617 9.366 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.966 -0.118 11.028 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.379 1.318 11.872 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.854 1.158 10.617 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.699 2.010 11.648 1.00 0.00 H new ATOM 87 N SER A 7 2.260 -2.140 4.450 1.00 0.00 N ATOM 88 CA SER A 7 3.450 -2.350 3.610 1.00 0.00 C ATOM 89 C SER A 7 4.790 -2.450 4.370 1.00 0.00 C ATOM 90 O SER A 7 5.420 -1.460 4.740 1.00 0.00 O ATOM 91 CB SER A 7 3.550 -1.310 2.480 1.00 0.00 C ATOM 92 OG SER A 7 4.630 -1.650 1.610 1.00 0.00 O ATOM 0 H SER A 7 1.838 -1.217 4.351 1.00 0.00 H new ATOM 0 HA SER A 7 3.287 -3.338 3.179 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.616 -1.276 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.707 -0.316 2.900 1.00 0.00 H new ATOM 0 HG SER A 7 4.280 -1.852 0.717 1.00 0.00 H new ATOM 95 N ALA A 8 5.140 -3.700 4.630 1.00 0.00 N ATOM 96 CA ALA A 8 6.470 -4.090 5.140 1.00 0.00 C ATOM 97 C ALA A 8 7.470 -4.070 3.980 1.00 0.00 C ATOM 98 O ALA A 8 7.430 -4.920 3.080 1.00 0.00 O ATOM 99 CB ALA A 8 6.390 -5.470 5.800 1.00 0.00 C ATOM 0 H ALA A 8 4.510 -4.491 4.495 1.00 0.00 H new ATOM 0 HA ALA A 8 6.809 -3.385 5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.374 -5.752 6.174 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.683 -5.437 6.629 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.056 -6.205 5.067 1.00 0.00 H new ATOM 101 N GLY A 9 8.200 -2.960 3.920 1.00 0.00 N ATOM 102 CA GLY A 9 9.110 -2.650 2.810 1.00 0.00 C ATOM 103 C GLY A 9 9.000 -1.200 2.320 1.00 0.00 C ATOM 104 O GLY A 9 9.960 -0.660 1.780 1.00 0.00 O ATOM 0 H GLY A 9 8.180 -2.242 4.644 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.135 -2.842 3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.901 -3.324 1.979 1.00 0.00 H new ATOM 106 N PHE A 10 7.810 -0.610 2.440 1.00 0.00 N ATOM 107 CA PHE A 10 7.660 0.840 2.260 1.00 0.00 C ATOM 108 C PHE A 10 8.270 1.600 3.450 1.00 0.00 C ATOM 109 O PHE A 10 7.760 1.610 4.570 1.00 0.00 O ATOM 110 CB PHE A 10 6.200 1.250 2.050 1.00 0.00 C ATOM 111 CG PHE A 10 6.110 2.720 1.620 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.420 3.050 0.280 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.780 3.710 2.570 1.00 0.00 C ATOM 114 CE1 PHE A 10 6.390 4.410 -0.120 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.760 5.070 2.170 1.00 0.00 C ATOM 116 CZ PHE A 10 6.060 5.400 0.830 1.00 0.00 C ATOM 0 H PHE A 10 6.944 -1.104 2.658 1.00 0.00 H new ATOM 0 HA PHE A 10 8.203 1.109 1.354 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.743 0.615 1.291 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.638 1.100 2.972 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.676 2.277 -0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.546 3.435 3.588 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.617 4.685 -1.139 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.518 5.845 2.882 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.036 6.436 0.525 1.00 0.00 H new ATOM 118 N LYS A 11 9.410 2.210 3.150 1.00 0.00 N ATOM 119 CA LYS A 11 10.180 3.010 4.110 1.00 0.00 C ATOM 120 C LYS A 11 10.010 4.500 3.870 1.00 0.00 C ATOM 121 O LYS A 11 10.490 5.060 2.880 1.00 0.00 O ATOM 122 CB LYS A 11 11.660 2.630 4.080 1.00 0.00 C ATOM 123 CG LYS A 11 11.830 1.260 4.710 1.00 0.00 C ATOM 124 CD LYS A 11 13.250 0.760 4.540 1.00 0.00 C ATOM 125 CE LYS A 11 13.330 -0.630 5.170 1.00 0.00 C ATOM 126 NZ LYS A 11 14.620 -1.220 4.810 1.00 0.00 N ATOM 0 H LYS A 11 9.836 2.166 2.224 1.00 0.00 H new ATOM 0 HA LYS A 11 9.785 2.787 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.026 2.620 3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.250 3.369 4.622 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.582 1.309 5.770 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.135 0.556 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 11 13.517 0.718 3.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.955 1.439 5.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.232 -0.563 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.512 -1.257 4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.697 -2.169 5.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.692 -1.292 3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.389 -0.619 5.170 1.00 0.00 H new ATOM 131 N GLY A 12 9.110 5.050 4.680 1.00 0.00 N ATOM 132 CA GLY A 12 8.860 6.490 4.730 1.00 0.00 C ATOM 133 C GLY A 12 7.390 6.810 5.050 1.00 0.00 C ATOM 134 O GLY A 12 6.710 5.980 5.660 1.00 0.00 O ATOM 0 H GLY A 12 8.531 4.509 5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.502 6.943 5.485 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.128 6.938 3.773 1.00 0.00 H new ATOM 136 N PRO A 13 6.990 8.070 4.840 1.00 0.00 N ATOM 137 CA PRO A 13 5.570 8.450 4.930 1.00 0.00 C ATOM 138 C PRO A 13 4.900 8.410 3.540 1.00 0.00 C ATOM 139 O PRO A 13 5.500 8.760 2.530 1.00 0.00 O ATOM 140 CB PRO A 13 5.590 9.850 5.530 1.00 0.00 C ATOM 141 CG PRO A 13 6.890 10.460 5.010 1.00 0.00 C ATOM 142 CD PRO A 13 7.850 9.270 4.920 1.00 0.00 C ATOM 0 HA PRO A 13 4.984 7.765 5.542 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.723 10.431 5.215 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.573 9.817 6.619 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.748 10.932 4.038 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.268 11.228 5.685 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.493 9.351 4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.503 9.227 5.792 1.00 0.00 H new ATOM 143 N CYS A 14 3.590 8.210 3.580 1.00 0.00 N ATOM 144 CA CYS A 14 2.750 8.030 2.380 1.00 0.00 C ATOM 145 C CYS A 14 2.320 9.370 1.750 1.00 0.00 C ATOM 146 O CYS A 14 1.230 9.530 1.210 1.00 0.00 O ATOM 147 CB CYS A 14 1.560 7.180 2.830 1.00 0.00 C ATOM 148 SG CYS A 14 0.750 6.170 1.540 1.00 0.00 S ATOM 0 H CYS A 14 3.064 8.166 4.453 1.00 0.00 H new ATOM 0 HA CYS A 14 3.305 7.534 1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.897 6.514 3.624 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.812 7.843 3.265 1.00 0.00 H new ATOM 150 N VAL A 15 3.210 10.360 1.790 1.00 0.00 N ATOM 151 CA VAL A 15 3.000 11.680 1.170 1.00 0.00 C ATOM 152 C VAL A 15 3.060 11.560 -0.370 1.00 0.00 C ATOM 153 O VAL A 15 2.290 12.190 -1.090 1.00 0.00 O ATOM 154 CB VAL A 15 3.980 12.730 1.750 1.00 0.00 C ATOM 155 CG1 VAL A 15 3.810 14.110 1.100 1.00 0.00 C ATOM 156 CG2 VAL A 15 3.770 12.890 3.260 1.00 0.00 C ATOM 0 H VAL A 15 4.112 10.273 2.259 1.00 0.00 H new ATOM 0 HA VAL A 15 2.002 12.042 1.416 1.00 0.00 H new ATOM 0 HB VAL A 15 4.983 12.359 1.537 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.520 14.810 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.995 14.033 0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.794 14.469 1.268 1.00 0.00 H new ATOM 0 HG21 VAL A 15 4.468 13.632 3.648 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.748 13.217 3.453 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.944 11.935 3.755 1.00 0.00 H new ATOM 158 N SER A 16 4.030 10.780 -0.850 1.00 0.00 N ATOM 159 CA SER A 16 4.080 10.350 -2.260 1.00 0.00 C ATOM 160 C SER A 16 3.230 9.080 -2.470 1.00 0.00 C ATOM 161 O SER A 16 3.720 7.950 -2.590 1.00 0.00 O ATOM 162 CB SER A 16 5.540 10.150 -2.680 1.00 0.00 C ATOM 163 OG SER A 16 6.220 9.390 -1.670 1.00 0.00 O ATOM 0 H SER A 16 4.801 10.427 -0.282 1.00 0.00 H new ATOM 0 HA SER A 16 3.651 11.123 -2.897 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.588 9.631 -3.637 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.028 11.115 -2.816 1.00 0.00 H new ATOM 0 HG SER A 16 5.716 8.571 -1.482 1.00 0.00 H new ATOM 166 N ASN A 17 1.940 9.350 -2.650 1.00 0.00 N ATOM 167 CA ASN A 17 0.870 8.340 -2.840 1.00 0.00 C ATOM 168 C ASN A 17 1.220 7.240 -3.850 1.00 0.00 C ATOM 169 O ASN A 17 1.240 6.050 -3.520 1.00 0.00 O ATOM 170 CB ASN A 17 -0.410 9.030 -3.340 1.00 0.00 C ATOM 171 CG ASN A 17 -0.870 10.190 -2.460 1.00 0.00 C ATOM 172 OD1 ASN A 17 -0.250 11.240 -2.400 1.00 0.00 O ATOM 173 ND2 ASN A 17 -2.000 10.030 -1.800 1.00 0.00 N ATOM 0 H ASN A 17 1.585 10.306 -2.670 1.00 0.00 H new ATOM 0 HA ASN A 17 0.737 7.870 -1.865 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.241 9.399 -4.352 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.210 8.292 -3.399 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.369 10.790 -1.228 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.506 9.146 -1.861 1.00 0.00 H new ATOM 177 N LYS A 18 1.750 7.680 -4.980 1.00 0.00 N ATOM 178 CA LYS A 18 2.100 6.820 -6.130 1.00 0.00 C ATOM 179 C LYS A 18 3.220 5.800 -5.850 1.00 0.00 C ATOM 180 O LYS A 18 3.210 4.690 -6.370 1.00 0.00 O ATOM 181 CB LYS A 18 2.440 7.740 -7.310 1.00 0.00 C ATOM 182 CG LYS A 18 2.520 7.000 -8.640 1.00 0.00 C ATOM 183 CD LYS A 18 1.200 6.280 -8.950 1.00 0.00 C ATOM 184 CE LYS A 18 1.310 5.530 -10.270 1.00 0.00 C ATOM 185 NZ LYS A 18 0.080 4.740 -10.410 1.00 0.00 N ATOM 0 H LYS A 18 1.959 8.666 -5.140 1.00 0.00 H new ATOM 0 HA LYS A 18 1.239 6.192 -6.361 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.686 8.523 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.393 8.232 -7.117 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.750 7.705 -9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.334 6.276 -8.609 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.959 5.584 -8.146 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.386 7.003 -9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.420 6.225 -11.102 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.188 4.884 -10.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.109 4.207 -11.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.001 4.076 -9.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.743 5.376 -10.414 1.00 0.00 H new ATOM 190 N ASN A 19 4.120 6.190 -4.950 1.00 0.00 N ATOM 191 CA ASN A 19 5.270 5.370 -4.510 1.00 0.00 C ATOM 192 C ASN A 19 4.850 4.230 -3.560 1.00 0.00 C ATOM 193 O ASN A 19 5.280 3.090 -3.750 1.00 0.00 O ATOM 194 CB ASN A 19 6.260 6.350 -3.880 1.00 0.00 C ATOM 195 CG ASN A 19 7.560 5.730 -3.380 1.00 0.00 C ATOM 196 OD1 ASN A 19 8.020 6.060 -2.300 1.00 0.00 O ATOM 197 ND2 ASN A 19 8.200 4.880 -4.150 1.00 0.00 N ATOM 0 H ASN A 19 4.079 7.100 -4.492 1.00 0.00 H new ATOM 0 HA ASN A 19 5.731 4.847 -5.348 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.502 7.119 -4.614 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.770 6.850 -3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 19 9.092 4.488 -3.847 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.805 4.611 -5.051 1.00 0.00 H new ATOM 201 N CYS A 20 3.930 4.530 -2.640 1.00 0.00 N ATOM 202 CA CYS A 20 3.230 3.500 -1.830 1.00 0.00 C ATOM 203 C CYS A 20 2.570 2.430 -2.710 1.00 0.00 C ATOM 204 O CYS A 20 2.760 1.230 -2.510 1.00 0.00 O ATOM 205 CB CYS A 20 2.190 4.210 -0.950 1.00 0.00 C ATOM 206 SG CYS A 20 1.040 3.110 -0.030 1.00 0.00 S ATOM 0 H CYS A 20 3.642 5.485 -2.428 1.00 0.00 H new ATOM 0 HA CYS A 20 3.956 2.977 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.717 4.837 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.600 4.875 -1.581 1.00 0.00 H new ATOM 208 N ALA A 21 1.910 2.920 -3.770 1.00 0.00 N ATOM 209 CA ALA A 21 1.330 2.090 -4.830 1.00 0.00 C ATOM 210 C ALA A 21 2.380 1.270 -5.600 1.00 0.00 C ATOM 211 O ALA A 21 2.290 0.040 -5.630 1.00 0.00 O ATOM 212 CB ALA A 21 0.500 2.970 -5.770 1.00 0.00 C ATOM 0 H ALA A 21 1.763 3.919 -3.915 1.00 0.00 H new ATOM 0 HA ALA A 21 0.680 1.354 -4.356 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.068 2.354 -6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.300 3.451 -5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.140 3.732 -6.214 1.00 0.00 H new ATOM 214 N GLN A 22 3.430 1.930 -6.080 1.00 0.00 N ATOM 215 CA GLN A 22 4.570 1.300 -6.760 1.00 0.00 C ATOM 216 C GLN A 22 5.210 0.160 -5.940 1.00 0.00 C ATOM 217 O GLN A 22 5.270 -0.950 -6.450 1.00 0.00 O ATOM 218 CB GLN A 22 5.630 2.350 -7.120 1.00 0.00 C ATOM 219 CG GLN A 22 6.920 1.750 -7.680 1.00 0.00 C ATOM 220 CD GLN A 22 8.100 2.720 -7.540 1.00 0.00 C ATOM 221 OE1 GLN A 22 8.040 3.770 -6.920 1.00 0.00 O ATOM 222 NE2 GLN A 22 9.270 2.240 -7.880 1.00 0.00 N ATOM 0 H GLN A 22 3.519 2.944 -6.008 1.00 0.00 H new ATOM 0 HA GLN A 22 4.175 0.851 -7.671 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.212 3.040 -7.853 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.867 2.935 -6.231 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.147 0.821 -7.157 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.778 1.497 -8.731 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.331 1.363 -8.398 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.121 2.743 -7.627 1.00 0.00 H new ATOM 226 N VAL A 23 5.690 0.450 -4.720 1.00 0.00 N ATOM 227 CA VAL A 23 6.340 -0.550 -3.840 1.00 0.00 C ATOM 228 C VAL A 23 5.500 -1.830 -3.660 1.00 0.00 C ATOM 229 O VAL A 23 6.020 -2.940 -3.670 1.00 0.00 O ATOM 230 CB VAL A 23 6.780 0.170 -2.550 1.00 0.00 C ATOM 231 CG1 VAL A 23 6.990 -0.730 -1.330 1.00 0.00 C ATOM 232 CG2 VAL A 23 8.060 0.970 -2.830 1.00 0.00 C ATOM 0 H VAL A 23 5.641 1.383 -4.311 1.00 0.00 H new ATOM 0 HA VAL A 23 7.241 -0.952 -4.304 1.00 0.00 H new ATOM 0 HB VAL A 23 5.947 0.819 -2.280 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.298 -0.123 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.058 -1.243 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.764 -1.466 -1.549 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.376 1.481 -1.921 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.848 0.292 -3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.866 1.705 -3.611 1.00 0.00 H new ATOM 234 N CYS A 24 4.190 -1.650 -3.630 1.00 0.00 N ATOM 235 CA CYS A 24 3.240 -2.770 -3.560 1.00 0.00 C ATOM 236 C CYS A 24 3.000 -3.530 -4.880 1.00 0.00 C ATOM 237 O CYS A 24 3.140 -4.750 -4.890 1.00 0.00 O ATOM 238 CB CYS A 24 1.980 -2.270 -2.880 1.00 0.00 C ATOM 239 SG CYS A 24 2.410 -2.140 -1.100 1.00 0.00 S ATOM 0 H CYS A 24 3.747 -0.731 -3.653 1.00 0.00 H new ATOM 0 HA CYS A 24 3.689 -3.560 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.673 -1.305 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.150 -2.959 -3.035 1.00 0.00 H new ATOM 241 N MET A 25 2.890 -2.800 -5.990 1.00 0.00 N ATOM 242 CA MET A 25 2.850 -3.400 -7.340 1.00 0.00 C ATOM 243 C MET A 25 4.150 -4.170 -7.650 1.00 0.00 C ATOM 244 O MET A 25 4.120 -5.350 -8.010 1.00 0.00 O ATOM 245 CB MET A 25 2.630 -2.310 -8.390 1.00 0.00 C ATOM 246 CG MET A 25 1.260 -1.660 -8.250 1.00 0.00 C ATOM 247 SD MET A 25 1.220 -0.050 -9.120 1.00 0.00 S ATOM 248 CE MET A 25 -0.450 0.450 -8.790 1.00 0.00 C ATOM 0 H MET A 25 2.826 -1.782 -5.988 1.00 0.00 H new ATOM 0 HA MET A 25 2.021 -4.107 -7.370 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.405 -1.550 -8.293 1.00 0.00 H new ATOM 0 HB3 MET A 25 2.728 -2.740 -9.387 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.495 -2.320 -8.659 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.026 -1.516 -7.195 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.655 1.392 -9.298 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.137 -0.315 -9.153 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.586 0.580 -7.716 1.00 0.00 H new ATOM 250 N GLN A 26 5.250 -3.550 -7.250 1.00 0.00 N ATOM 251 CA GLN A 26 6.620 -4.100 -7.290 1.00 0.00 C ATOM 252 C GLN A 26 6.730 -5.460 -6.560 1.00 0.00 C ATOM 253 O GLN A 26 7.510 -6.320 -6.950 1.00 0.00 O ATOM 254 CB GLN A 26 7.540 -3.110 -6.600 1.00 0.00 C ATOM 255 CG GLN A 26 8.910 -3.080 -7.270 1.00 0.00 C ATOM 256 CD GLN A 26 9.720 -1.960 -6.640 1.00 0.00 C ATOM 257 OE1 GLN A 26 9.700 -0.810 -7.060 1.00 0.00 O ATOM 258 NE2 GLN A 26 10.350 -2.280 -5.530 1.00 0.00 N ATOM 0 H GLN A 26 5.223 -2.604 -6.869 1.00 0.00 H new ATOM 0 HA GLN A 26 6.894 -4.260 -8.333 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.096 -2.115 -6.627 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.650 -3.381 -5.550 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.418 -4.036 -7.141 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.805 -2.917 -8.343 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.350 -3.246 -5.204 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.838 -1.562 -4.996 1.00 0.00 H new ATOM 262 N GLU A 27 5.970 -5.600 -5.460 1.00 0.00 N ATOM 263 CA GLU A 27 5.950 -6.800 -4.610 1.00 0.00 C ATOM 264 C GLU A 27 4.640 -7.630 -4.660 1.00 0.00 C ATOM 265 O GLU A 27 4.280 -8.300 -3.680 1.00 0.00 O ATOM 266 CB GLU A 27 6.290 -6.390 -3.170 1.00 0.00 C ATOM 267 CG GLU A 27 7.780 -6.490 -2.840 1.00 0.00 C ATOM 268 CD GLU A 27 8.660 -5.420 -3.500 1.00 0.00 C ATOM 269 OE1 GLU A 27 8.480 -4.230 -3.150 1.00 0.00 O ATOM 270 OE2 GLU A 27 9.590 -5.810 -4.240 1.00 0.00 O ATOM 0 H GLU A 27 5.341 -4.867 -5.132 1.00 0.00 H new ATOM 0 HA GLU A 27 6.702 -7.477 -5.015 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.958 -5.365 -3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.730 -7.021 -2.480 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.903 -6.425 -1.759 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.139 -7.473 -3.143 1.00 0.00 H new ATOM 272 N GLY A 28 3.950 -7.600 -5.800 1.00 0.00 N ATOM 273 CA GLY A 28 2.770 -8.450 -6.070 1.00 0.00 C ATOM 274 C GLY A 28 1.440 -8.050 -5.400 1.00 0.00 C ATOM 275 O GLY A 28 0.720 -8.900 -4.870 1.00 0.00 O ATOM 0 H GLY A 28 4.190 -6.982 -6.575 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.611 -8.473 -7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.010 -9.468 -5.762 1.00 0.00 H new ATOM 277 N TRP A 29 1.170 -6.750 -5.370 1.00 0.00 N ATOM 278 CA TRP A 29 -0.120 -6.180 -4.940 1.00 0.00 C ATOM 279 C TRP A 29 -0.730 -5.350 -6.070 1.00 0.00 C ATOM 280 O TRP A 29 -0.020 -4.610 -6.750 1.00 0.00 O ATOM 281 CB TRP A 29 0.050 -5.270 -3.710 1.00 0.00 C ATOM 282 CG TRP A 29 0.550 -5.980 -2.450 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.740 -6.580 -2.310 1.00 0.00 C ATOM 284 CD2 TRP A 29 -0.250 -6.430 -1.410 1.00 0.00 C ATOM 285 NE1 TRP A 29 1.710 -7.430 -1.290 1.00 0.00 N ATOM 286 CE2 TRP A 29 0.510 -7.400 -0.720 1.00 0.00 C ATOM 287 CE3 TRP A 29 -1.560 -6.120 -0.990 1.00 0.00 C ATOM 288 CZ2 TRP A 29 -0.060 -8.130 0.340 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -2.120 -6.830 0.080 1.00 0.00 C ATOM 290 CH2 TRP A 29 -1.390 -7.850 0.730 1.00 0.00 C ATOM 0 H TRP A 29 1.849 -6.041 -5.648 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.774 -7.013 -4.682 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.748 -4.471 -3.961 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.908 -4.799 -3.489 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.600 -6.398 -2.937 1.00 0.00 H new ATOM 0 HE1 TRP A 29 2.489 -8.016 -0.990 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.124 -5.345 -1.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.511 -8.893 0.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.121 -6.595 0.412 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -1.849 -8.417 1.526 1.00 0.00 H new ATOM 293 N GLY A 30 -2.060 -5.320 -6.100 1.00 0.00 N ATOM 294 CA GLY A 30 -2.860 -4.590 -7.100 1.00 0.00 C ATOM 295 C GLY A 30 -2.590 -3.080 -7.090 1.00 0.00 C ATOM 296 O GLY A 30 -2.520 -2.440 -8.130 1.00 0.00 O ATOM 0 H GLY A 30 -2.633 -5.813 -5.415 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.643 -4.987 -8.092 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.919 -4.766 -6.911 1.00 0.00 H new ATOM 298 N GLY A 31 -2.550 -2.540 -5.870 1.00 0.00 N ATOM 299 CA GLY A 31 -2.170 -1.140 -5.580 1.00 0.00 C ATOM 300 C GLY A 31 -1.780 -0.970 -4.110 1.00 0.00 C ATOM 301 O GLY A 31 -1.730 -1.930 -3.340 1.00 0.00 O ATOM 0 H GLY A 31 -2.785 -3.070 -5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.336 -0.847 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.002 -0.477 -5.818 1.00 0.00 H new ATOM 303 N GLY A 32 -1.540 0.280 -3.750 1.00 0.00 N ATOM 304 CA GLY A 32 -1.230 0.680 -2.360 1.00 0.00 C ATOM 305 C GLY A 32 -1.720 2.100 -2.080 1.00 0.00 C ATOM 306 O GLY A 32 -1.640 3.000 -2.910 1.00 0.00 O ATOM 0 H GLY A 32 -1.551 1.060 -4.407 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.699 -0.015 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.155 0.622 -2.192 1.00 0.00 H new ATOM 308 N ASN A 33 -2.180 2.240 -0.850 1.00 0.00 N ATOM 309 CA ASN A 33 -2.990 3.390 -0.420 1.00 0.00 C ATOM 310 C ASN A 33 -2.400 4.070 0.830 1.00 0.00 C ATOM 311 O ASN A 33 -1.800 3.450 1.700 1.00 0.00 O ATOM 312 CB ASN A 33 -4.390 2.830 -0.150 1.00 0.00 C ATOM 313 CG ASN A 33 -5.430 3.910 0.150 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.360 5.060 -0.270 1.00 0.00 O ATOM 315 ND2 ASN A 33 -6.420 3.560 0.930 1.00 0.00 N ATOM 0 H ASN A 33 -2.007 1.561 -0.109 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.012 4.166 -1.185 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.716 2.253 -1.016 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.341 2.140 0.692 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.132 4.243 1.188 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.480 2.604 1.280 1.00 0.00 H new ATOM 319 N CYS A 34 -2.780 5.340 0.930 1.00 0.00 N ATOM 320 CA CYS A 34 -2.410 6.210 2.050 1.00 0.00 C ATOM 321 C CYS A 34 -3.590 6.340 3.010 1.00 0.00 C ATOM 322 O CYS A 34 -4.490 7.180 2.870 1.00 0.00 O ATOM 323 CB CYS A 34 -1.940 7.570 1.510 1.00 0.00 C ATOM 324 SG CYS A 34 -0.460 7.400 0.460 1.00 0.00 S ATOM 0 H CYS A 34 -3.360 5.803 0.230 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.582 5.777 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.743 8.031 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.721 8.237 2.344 1.00 0.00 H new ATOM 326 N ASP A 35 -3.640 5.330 3.870 1.00 0.00 N ATOM 327 CA ASP A 35 -4.660 5.170 4.920 1.00 0.00 C ATOM 328 C ASP A 35 -4.520 6.180 6.060 1.00 0.00 C ATOM 329 O ASP A 35 -3.490 6.270 6.730 1.00 0.00 O ATOM 330 CB ASP A 35 -4.590 3.760 5.520 1.00 0.00 C ATOM 331 CG ASP A 35 -5.520 2.810 4.770 1.00 0.00 C ATOM 332 OD1 ASP A 35 -5.150 2.420 3.640 1.00 0.00 O ATOM 333 OD2 ASP A 35 -6.610 2.550 5.330 1.00 0.00 O ATOM 0 H ASP A 35 -2.956 4.573 3.863 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.619 5.343 4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.566 3.389 5.472 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.868 3.793 6.574 1.00 0.00 H new ATOM 335 N GLY A 36 -5.670 6.800 6.320 1.00 0.00 N ATOM 336 CA GLY A 36 -5.860 7.760 7.430 1.00 0.00 C ATOM 337 C GLY A 36 -5.290 9.120 7.010 1.00 0.00 C ATOM 338 O GLY A 36 -5.950 9.820 6.240 1.00 0.00 O ATOM 0 H GLY A 36 -6.513 6.655 5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.919 7.853 7.672 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.358 7.402 8.329 1.00 0.00 H new ATOM 340 N PRO A 37 -4.100 9.490 7.510 1.00 0.00 N ATOM 341 CA PRO A 37 -3.370 10.650 6.970 1.00 0.00 C ATOM 342 C PRO A 37 -2.490 10.160 5.800 1.00 0.00 C ATOM 343 O PRO A 37 -2.580 9.010 5.360 1.00 0.00 O ATOM 344 CB PRO A 37 -2.560 11.140 8.180 1.00 0.00 C ATOM 345 CG PRO A 37 -2.210 9.850 8.920 1.00 0.00 C ATOM 346 CD PRO A 37 -3.460 8.990 8.750 1.00 0.00 C ATOM 0 HA PRO A 37 -3.985 11.453 6.565 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.666 11.681 7.872 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.142 11.816 8.806 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.331 9.368 8.493 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.992 10.037 9.971 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.204 7.934 8.665 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.127 9.088 9.606 1.00 0.00 H new ATOM 347 N LEU A 38 -1.470 10.950 5.480 1.00 0.00 N ATOM 348 CA LEU A 38 -0.520 10.620 4.400 1.00 0.00 C ATOM 349 C LEU A 38 0.780 10.010 4.940 1.00 0.00 C ATOM 350 O LEU A 38 1.890 10.430 4.640 1.00 0.00 O ATOM 351 CB LEU A 38 -0.280 11.880 3.570 1.00 0.00 C ATOM 352 CG LEU A 38 -1.580 12.320 2.880 1.00 0.00 C ATOM 353 CD1 LEU A 38 -1.520 13.820 2.560 1.00 0.00 C ATOM 354 CD2 LEU A 38 -1.880 11.480 1.640 1.00 0.00 C ATOM 0 H LEU A 38 -1.271 11.832 5.952 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.948 9.849 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.089 12.681 4.211 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.490 11.690 2.822 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.409 12.150 3.567 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.445 14.125 2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.395 14.384 3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.677 14.017 1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.808 11.825 1.183 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.063 11.582 0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.983 10.433 1.926 1.00 0.00 H new ATOM 356 N ARG A 39 0.590 9.080 5.890 1.00 0.00 N ATOM 357 CA ARG A 39 1.730 8.400 6.550 1.00 0.00 C ATOM 358 C ARG A 39 1.690 6.870 6.530 1.00 0.00 C ATOM 359 O ARG A 39 2.690 6.250 6.200 1.00 0.00 O ATOM 360 CB ARG A 39 1.960 8.950 7.960 1.00 0.00 C ATOM 361 CG ARG A 39 2.290 10.450 7.870 1.00 0.00 C ATOM 362 CD ARG A 39 2.840 11.050 9.170 1.00 0.00 C ATOM 363 NE ARG A 39 1.870 10.860 10.260 1.00 0.00 N ATOM 364 CZ ARG A 39 1.150 11.810 10.860 1.00 0.00 C ATOM 365 NH1 ARG A 39 1.130 13.070 10.440 1.00 0.00 N ATOM 366 NH2 ARG A 39 0.410 11.470 11.900 1.00 0.00 N ATOM 0 H ARG A 39 -0.328 8.781 6.219 1.00 0.00 H new ATOM 0 HA ARG A 39 2.593 8.643 5.931 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.071 8.797 8.572 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.777 8.414 8.444 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.019 10.603 7.075 1.00 0.00 H new ATOM 0 HG3 ARG A 39 1.389 10.993 7.585 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.787 10.575 9.428 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.043 12.112 9.033 1.00 0.00 H new ATOM 0 HE ARG A 39 1.734 9.905 10.591 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.681 13.345 9.627 1.00 0.00 H new ATOM 0 HH12 ARG A 39 0.564 13.762 10.931 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.400 10.503 12.224 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.151 12.175 12.379 1.00 0.00 H new ATOM 373 N ARG A 40 0.490 6.310 6.620 1.00 0.00 N ATOM 374 CA ARG A 40 0.290 4.850 6.700 1.00 0.00 C ATOM 375 C ARG A 40 -0.020 4.290 5.310 1.00 0.00 C ATOM 376 O ARG A 40 -1.050 4.580 4.710 1.00 0.00 O ATOM 377 CB ARG A 40 -0.850 4.590 7.680 1.00 0.00 C ATOM 378 CG ARG A 40 -1.090 3.100 7.910 1.00 0.00 C ATOM 379 CD ARG A 40 -2.490 2.950 8.470 1.00 0.00 C ATOM 380 NE ARG A 40 -2.730 1.550 8.830 1.00 0.00 N ATOM 381 CZ ARG A 40 -3.930 1.000 9.020 1.00 0.00 C ATOM 382 NH1 ARG A 40 -5.060 1.700 8.940 1.00 0.00 N ATOM 383 NH2 ARG A 40 -4.010 -0.270 9.370 1.00 0.00 N ATOM 0 H ARG A 40 -0.378 6.846 6.640 1.00 0.00 H new ATOM 0 HA ARG A 40 1.191 4.349 7.054 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.624 5.070 8.632 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.763 5.048 7.301 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.988 2.546 6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.353 2.695 8.604 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.612 3.587 9.346 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.224 3.277 7.733 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.914 0.948 8.944 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.028 2.697 8.726 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.957 1.239 9.093 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.160 -0.820 9.492 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -4.922 -0.702 9.518 1.00 0.00 H new ATOM 390 N CYS A 41 0.990 3.620 4.780 1.00 0.00 N ATOM 391 CA CYS A 41 0.880 2.870 3.520 1.00 0.00 C ATOM 392 C CYS A 41 0.370 1.440 3.780 1.00 0.00 C ATOM 393 O CYS A 41 1.060 0.570 4.300 1.00 0.00 O ATOM 394 CB CYS A 41 2.230 2.860 2.800 1.00 0.00 C ATOM 395 SG CYS A 41 2.240 1.990 1.180 1.00 0.00 S ATOM 0 H CYS A 41 1.916 3.575 5.206 1.00 0.00 H new ATOM 0 HA CYS A 41 0.153 3.364 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.549 3.890 2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.969 2.392 3.451 1.00 0.00 H new ATOM 397 N LYS A 42 -0.910 1.300 3.460 1.00 0.00 N ATOM 398 CA LYS A 42 -1.610 0.010 3.490 1.00 0.00 C ATOM 399 C LYS A 42 -1.930 -0.340 2.030 1.00 0.00 C ATOM 400 O LYS A 42 -2.320 0.510 1.240 1.00 0.00 O ATOM 401 CB LYS A 42 -2.900 0.160 4.300 1.00 0.00 C ATOM 402 CG LYS A 42 -3.460 -1.200 4.750 1.00 0.00 C ATOM 403 CD LYS A 42 -4.680 -1.030 5.670 1.00 0.00 C ATOM 404 CE LYS A 42 -5.960 -0.760 4.880 1.00 0.00 C ATOM 405 NZ LYS A 42 -7.070 -0.480 5.800 1.00 0.00 N ATOM 0 H LYS A 42 -1.501 2.079 3.170 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.009 -0.773 3.953 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.708 0.781 5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.647 0.679 3.699 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.741 -1.786 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.684 -1.759 5.272 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.808 -1.930 6.272 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.501 -0.207 6.362 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.811 0.086 4.209 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.201 -1.622 4.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.946 -0.896 5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.862 -0.894 6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.189 0.549 5.897 1.00 0.00 H new ATOM 410 N CYS A 43 -1.670 -1.590 1.680 1.00 0.00 N ATOM 411 CA CYS A 43 -1.740 -2.040 0.280 1.00 0.00 C ATOM 412 C CYS A 43 -2.870 -3.030 0.010 1.00 0.00 C ATOM 413 O CYS A 43 -3.230 -3.840 0.860 1.00 0.00 O ATOM 414 CB CYS A 43 -0.380 -2.590 -0.120 1.00 0.00 C ATOM 415 SG CYS A 43 0.800 -1.210 -0.290 1.00 0.00 S ATOM 0 H CYS A 43 -1.407 -2.320 2.342 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.986 -1.180 -0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.025 -3.297 0.630 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.458 -3.136 -1.060 1.00 0.00 H new ATOM 417 N MET A 44 -3.280 -3.000 -1.250 1.00 0.00 N ATOM 418 CA MET A 44 -4.490 -3.670 -1.730 1.00 0.00 C ATOM 419 C MET A 44 -4.150 -4.690 -2.810 1.00 0.00 C ATOM 420 O MET A 44 -3.420 -4.390 -3.760 1.00 0.00 O ATOM 421 CB MET A 44 -5.430 -2.630 -2.370 1.00 0.00 C ATOM 422 CG MET A 44 -5.840 -1.520 -1.400 1.00 0.00 C ATOM 423 SD MET A 44 -7.660 -1.380 -1.240 1.00 0.00 S ATOM 424 CE MET A 44 -8.050 -0.610 -2.800 1.00 0.00 C ATOM 0 H MET A 44 -2.776 -2.502 -1.983 1.00 0.00 H new ATOM 0 HA MET A 44 -4.960 -4.165 -0.880 1.00 0.00 H new ATOM 0 HB2 MET A 44 -4.937 -2.186 -3.235 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.324 -3.134 -2.737 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.405 -1.717 -0.420 1.00 0.00 H new ATOM 0 HG3 MET A 44 -5.433 -0.569 -1.745 1.00 0.00 H new ATOM 0 HE1 MET A 44 -9.126 -0.451 -2.869 1.00 0.00 H new ATOM 0 HE2 MET A 44 -7.537 0.349 -2.871 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.726 -1.256 -3.616 1.00 0.00 H new ATOM 426 N ARG A 45 -4.630 -5.910 -2.600 1.00 0.00 N ATOM 427 CA ARG A 45 -4.550 -6.980 -3.610 1.00 0.00 C ATOM 428 C ARG A 45 -5.880 -7.710 -3.840 1.00 0.00 C ATOM 429 O ARG A 45 -6.730 -7.850 -2.960 1.00 0.00 O ATOM 430 CB ARG A 45 -3.440 -8.010 -3.350 1.00 0.00 C ATOM 431 CG ARG A 45 -3.700 -8.980 -2.190 1.00 0.00 C ATOM 432 CD ARG A 45 -2.930 -10.290 -2.340 1.00 0.00 C ATOM 433 NE ARG A 45 -1.480 -10.060 -2.520 1.00 0.00 N ATOM 434 CZ ARG A 45 -0.480 -10.720 -1.930 1.00 0.00 C ATOM 435 NH1 ARG A 45 -0.660 -11.570 -0.930 1.00 0.00 N ATOM 436 NH2 ARG A 45 0.760 -10.420 -2.280 1.00 0.00 N ATOM 0 H ARG A 45 -5.085 -6.193 -1.732 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.294 -6.438 -4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.287 -8.591 -4.259 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.511 -7.475 -3.153 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.419 -8.502 -1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.767 -9.194 -2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.093 -10.910 -1.458 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -3.319 -10.844 -3.195 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.215 -9.316 -3.165 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.599 -11.747 -0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.141 -12.047 -0.516 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.932 -9.701 -2.983 1.00 0.00 H new ATOM 0 HH22 ARG A 45 1.544 -10.907 -1.847 1.00 0.00 H new ATOM 443 N ARG A 46 -5.830 -8.420 -4.950 1.00 0.00 N ATOM 444 CA ARG A 46 -6.850 -9.320 -5.460 1.00 0.00 C ATOM 445 C ARG A 46 -6.790 -10.670 -4.720 1.00 0.00 C ATOM 446 O ARG A 46 -5.770 -11.360 -4.760 1.00 0.00 O ATOM 447 CB ARG A 46 -6.450 -9.500 -6.920 1.00 0.00 C ATOM 448 CG ARG A 46 -7.660 -9.830 -7.790 1.00 0.00 C ATOM 449 CD ARG A 46 -8.630 -8.650 -7.820 1.00 0.00 C ATOM 450 NE ARG A 46 -9.720 -9.090 -8.690 1.00 0.00 N ATOM 451 CZ ARG A 46 -10.950 -8.600 -8.730 1.00 0.00 C ATOM 452 NH1 ARG A 46 -11.370 -7.640 -7.920 1.00 0.00 N ATOM 453 NH2 ARG A 46 -11.830 -9.140 -9.560 1.00 0.00 N ATOM 0 H ARG A 46 -5.017 -8.381 -5.565 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.864 -8.941 -5.332 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.975 -8.589 -7.284 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.712 -10.298 -7.001 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.334 -10.067 -8.803 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.165 -10.715 -7.402 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -8.993 -8.410 -6.821 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.150 -7.752 -8.209 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.511 -9.854 -9.333 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -10.736 -7.245 -7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.328 -7.296 -7.990 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.556 -9.921 -10.156 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -12.781 -8.775 -9.603 1.00 0.00 H new ATOM 460 N CYS A 47 -7.850 -10.960 -3.970 1.00 0.00 N ATOM 461 CA CYS A 47 -7.970 -12.230 -3.230 1.00 0.00 C ATOM 462 C CYS A 47 -9.380 -12.860 -3.260 1.00 0.00 C ATOM 463 O CYS A 47 -10.300 -12.280 -2.650 1.00 0.00 O ATOM 464 CB CYS A 47 -7.430 -12.070 -1.800 1.00 0.00 C ATOM 465 SG CYS A 47 -8.330 -10.890 -0.740 1.00 0.00 S ATOM 466 OXT CYS A 47 -9.500 -13.910 -3.930 1.00 0.00 O ATOM 0 H CYS A 47 -8.647 -10.334 -3.853 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.348 -12.952 -3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.442 -13.047 -1.316 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.388 -11.756 -1.858 1.00 0.00 H new