USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=5 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 22 GLN : amide:sc= 1.1 K(o=2.1,f=-0.097) USER MOD Set 1.2: A 26 GLN : amide:sc= 1 K(o=2.1,f=-0.91) USER MOD Set 2.1: A 16 SER OG : rot -160:sc= 1.33 USER MOD Set 2.2: A 19 ASN : amide:sc= 1.05 K(o=2.4,f=1.4) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot -105:sc= 0.378 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.128 (180deg=-1.01) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 150:sc= -0.092 (180deg=-0.667) USER MOD Single : A 33 ASN : amide:sc= -3.72! C(o=-3.7!,f=-3.3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -178:sc= 0 (180deg=-0.00516) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.140 -8.900 -5.150 1.00 0.00 N ATOM 2 CA ARG A 1 -12.030 -8.380 -3.780 1.00 0.00 C ATOM 3 C ARG A 1 -10.610 -7.990 -3.370 1.00 0.00 C ATOM 4 O ARG A 1 -9.620 -8.570 -3.820 1.00 0.00 O ATOM 5 CB ARG A 1 -12.620 -9.390 -2.780 1.00 0.00 C ATOM 6 CG ARG A 1 -14.130 -9.200 -2.560 1.00 0.00 C ATOM 7 CD ARG A 1 -14.480 -7.900 -1.830 1.00 0.00 C ATOM 8 NE ARG A 1 -13.730 -7.810 -0.560 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.900 -6.830 -0.200 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.810 -5.690 -0.870 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.180 -6.960 0.900 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.131 -9.141 -5.351 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.816 -8.176 -5.823 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.550 -9.751 -5.247 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.607 -7.455 -3.763 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.435 -10.402 -3.141 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.103 -9.293 -1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -14.635 -9.213 -3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.515 -10.044 -1.988 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.243 -7.044 -2.462 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -15.551 -7.863 -1.632 1.00 0.00 H new ATOM 0 HE ARG A 1 -13.860 -8.571 0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -13.389 -5.537 -1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -12.162 -4.966 -0.560 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.262 -7.805 1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.543 -6.216 1.183 1.00 0.00 H new ATOM 20 N ILE A 2 -10.560 -6.970 -2.520 1.00 0.00 N ATOM 21 CA ILE A 2 -9.300 -6.280 -2.190 1.00 0.00 C ATOM 22 C ILE A 2 -8.970 -6.370 -0.690 1.00 0.00 C ATOM 23 O ILE A 2 -9.580 -5.730 0.160 1.00 0.00 O ATOM 24 CB ILE A 2 -9.320 -4.830 -2.740 1.00 0.00 C ATOM 25 CG1 ILE A 2 -9.420 -4.790 -4.280 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.150 -3.970 -2.240 1.00 0.00 C ATOM 27 CD1 ILE A 2 -8.310 -5.510 -5.070 1.00 0.00 C ATOM 0 H ILE A 2 -11.378 -6.595 -2.040 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.478 -6.794 -2.689 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.228 -4.384 -2.334 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.378 -5.223 -4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.435 -3.746 -4.592 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.227 -2.969 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.184 -3.907 -1.152 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.208 -4.423 -2.548 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.498 -5.406 -6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.344 -5.067 -4.827 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.301 -6.567 -4.804 1.00 0.00 H new ATOM 29 N CYS A 3 -7.920 -7.130 -0.460 1.00 0.00 N ATOM 30 CA CYS A 3 -7.260 -7.260 0.850 1.00 0.00 C ATOM 31 C CYS A 3 -6.250 -6.130 1.030 1.00 0.00 C ATOM 32 O CYS A 3 -5.680 -5.650 0.040 1.00 0.00 O ATOM 33 CB CYS A 3 -6.550 -8.620 0.910 1.00 0.00 C ATOM 34 SG CYS A 3 -7.710 -10.030 0.970 1.00 0.00 S ATOM 0 H CYS A 3 -7.481 -7.694 -1.188 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.998 -7.198 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.904 -8.725 0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.906 -8.649 1.789 1.00 0.00 H new ATOM 36 N ARG A 4 -6.100 -5.650 2.260 1.00 0.00 N ATOM 37 CA ARG A 4 -5.170 -4.540 2.550 1.00 0.00 C ATOM 38 C ARG A 4 -4.190 -4.840 3.680 1.00 0.00 C ATOM 39 O ARG A 4 -4.570 -5.120 4.820 1.00 0.00 O ATOM 40 CB ARG A 4 -5.880 -3.220 2.810 1.00 0.00 C ATOM 41 CG ARG A 4 -6.510 -2.730 1.520 1.00 0.00 C ATOM 42 CD ARG A 4 -6.420 -1.210 1.430 1.00 0.00 C ATOM 43 NE ARG A 4 -7.410 -0.810 0.410 1.00 0.00 N ATOM 44 CZ ARG A 4 -8.470 -0.040 0.650 1.00 0.00 C ATOM 45 NH1 ARG A 4 -8.730 0.430 1.870 1.00 0.00 N ATOM 46 NH2 ARG A 4 -9.290 0.290 -0.330 1.00 0.00 N ATOM 0 H ARG A 4 -6.603 -6.003 3.074 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.588 -4.437 1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.645 -3.349 3.576 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.173 -2.481 3.187 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.005 -3.182 0.666 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.553 -3.042 1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.640 -0.747 2.392 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.416 -0.893 1.147 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.273 -1.146 -0.543 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.110 0.202 2.647 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.549 1.018 2.026 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.114 -0.045 -1.277 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.100 0.880 -0.140 1.00 0.00 H new ATOM 53 N ARG A 5 -2.940 -4.780 3.280 1.00 0.00 N ATOM 54 CA ARG A 5 -1.800 -4.980 4.200 1.00 0.00 C ATOM 55 C ARG A 5 -0.920 -3.750 4.360 1.00 0.00 C ATOM 56 O ARG A 5 -0.380 -3.200 3.400 1.00 0.00 O ATOM 57 CB ARG A 5 -0.970 -6.200 3.810 1.00 0.00 C ATOM 58 CG ARG A 5 -1.240 -7.410 4.720 1.00 0.00 C ATOM 59 CD ARG A 5 -0.650 -7.240 6.120 1.00 0.00 C ATOM 60 NE ARG A 5 -1.570 -6.520 7.030 1.00 0.00 N ATOM 61 CZ ARG A 5 -1.240 -5.600 7.940 1.00 0.00 C ATOM 62 NH1 ARG A 5 0.020 -5.310 8.250 1.00 0.00 N ATOM 63 NH2 ARG A 5 -2.180 -5.020 8.660 1.00 0.00 N ATOM 0 H ARG A 5 -2.666 -4.593 2.315 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.245 -5.163 5.178 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.190 -6.470 2.777 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.089 -5.945 3.855 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.316 -7.566 4.800 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.822 -8.305 4.260 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.422 -8.220 6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.292 -6.695 6.052 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.561 -6.751 6.954 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.785 -5.799 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.222 -4.599 8.953 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.158 -5.274 8.522 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.929 -4.317 9.355 1.00 0.00 H new ATOM 70 N ARG A 6 -0.760 -3.420 5.640 1.00 0.00 N ATOM 71 CA ARG A 6 -0.070 -2.200 6.080 1.00 0.00 C ATOM 72 C ARG A 6 1.390 -2.170 5.620 1.00 0.00 C ATOM 73 O ARG A 6 2.170 -3.080 5.890 1.00 0.00 O ATOM 74 CB ARG A 6 -0.170 -2.090 7.600 1.00 0.00 C ATOM 75 CG ARG A 6 0.190 -0.700 8.130 1.00 0.00 C ATOM 76 CD ARG A 6 -0.870 0.330 7.750 1.00 0.00 C ATOM 77 NE ARG A 6 -0.520 1.610 8.380 1.00 0.00 N ATOM 78 CZ ARG A 6 -1.000 2.080 9.540 1.00 0.00 C ATOM 79 NH1 ARG A 6 -1.890 1.410 10.260 1.00 0.00 N ATOM 80 NH2 ARG A 6 -0.500 3.190 10.060 1.00 0.00 N ATOM 0 H ARG A 6 -1.106 -3.993 6.410 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.557 -1.340 5.620 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.185 -2.338 7.910 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.491 -2.828 8.055 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.292 -0.737 9.215 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.157 -0.395 7.729 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.919 0.441 6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.855 0.001 8.082 1.00 0.00 H new ATOM 0 HE ARG A 6 0.153 2.198 7.888 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.232 0.505 9.935 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.233 1.799 11.138 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.249 3.686 9.578 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.864 3.549 10.943 1.00 0.00 H new ATOM 87 N SER A 7 1.680 -1.060 4.950 1.00 0.00 N ATOM 88 CA SER A 7 2.960 -0.660 4.340 1.00 0.00 C ATOM 89 C SER A 7 3.900 -1.830 3.990 1.00 0.00 C ATOM 90 O SER A 7 5.050 -1.930 4.440 1.00 0.00 O ATOM 91 CB SER A 7 3.570 0.370 5.300 1.00 0.00 C ATOM 92 OG SER A 7 4.530 1.170 4.610 1.00 0.00 O ATOM 0 H SER A 7 0.966 -0.347 4.802 1.00 0.00 H new ATOM 0 HA SER A 7 2.792 -0.224 3.355 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.785 1.004 5.713 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.044 -0.139 6.139 1.00 0.00 H new ATOM 0 HG SER A 7 5.433 0.898 4.875 1.00 0.00 H new ATOM 95 N ALA A 8 3.390 -2.650 3.080 1.00 0.00 N ATOM 96 CA ALA A 8 4.060 -3.870 2.580 1.00 0.00 C ATOM 97 C ALA A 8 5.250 -3.520 1.690 1.00 0.00 C ATOM 98 O ALA A 8 5.100 -2.980 0.600 1.00 0.00 O ATOM 99 CB ALA A 8 3.030 -4.750 1.850 1.00 0.00 C ATOM 0 H ALA A 8 2.478 -2.492 2.651 1.00 0.00 H new ATOM 0 HA ALA A 8 4.461 -4.434 3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.519 -5.651 1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.234 -5.027 2.541 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.607 -4.196 1.012 1.00 0.00 H new ATOM 101 N GLY A 9 6.400 -3.470 2.360 1.00 0.00 N ATOM 102 CA GLY A 9 7.700 -3.110 1.750 1.00 0.00 C ATOM 103 C GLY A 9 7.990 -1.600 1.830 1.00 0.00 C ATOM 104 O GLY A 9 9.140 -1.180 1.820 1.00 0.00 O ATOM 0 H GLY A 9 6.467 -3.680 3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.498 -3.657 2.253 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.707 -3.423 0.706 1.00 0.00 H new ATOM 106 N PHE A 10 6.920 -0.800 1.780 1.00 0.00 N ATOM 107 CA PHE A 10 7.010 0.660 1.910 1.00 0.00 C ATOM 108 C PHE A 10 7.430 1.070 3.330 1.00 0.00 C ATOM 109 O PHE A 10 7.040 0.480 4.330 1.00 0.00 O ATOM 110 CB PHE A 10 5.660 1.300 1.570 1.00 0.00 C ATOM 111 CG PHE A 10 5.790 2.800 1.270 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.110 3.190 -0.050 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.390 3.760 2.230 1.00 0.00 C ATOM 114 CE1 PHE A 10 6.010 4.540 -0.430 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.280 5.120 1.860 1.00 0.00 C ATOM 116 CZ PHE A 10 5.590 5.500 0.530 1.00 0.00 C ATOM 0 H PHE A 10 5.969 -1.144 1.649 1.00 0.00 H new ATOM 0 HA PHE A 10 7.770 1.012 1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.227 0.795 0.707 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.971 1.156 2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.432 2.450 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.169 3.455 3.242 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.249 4.844 -1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.964 5.859 2.581 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.506 6.537 0.241 1.00 0.00 H new ATOM 118 N LYS A 11 8.250 2.120 3.330 1.00 0.00 N ATOM 119 CA LYS A 11 8.750 2.740 4.560 1.00 0.00 C ATOM 120 C LYS A 11 8.410 4.220 4.660 1.00 0.00 C ATOM 121 O LYS A 11 8.850 5.040 3.860 1.00 0.00 O ATOM 122 CB LYS A 11 10.270 2.590 4.690 1.00 0.00 C ATOM 123 CG LYS A 11 10.560 1.150 5.040 1.00 0.00 C ATOM 124 CD LYS A 11 10.010 0.780 6.430 1.00 0.00 C ATOM 125 CE LYS A 11 10.140 -0.720 6.690 1.00 0.00 C ATOM 126 NZ LYS A 11 11.520 -1.090 6.350 1.00 0.00 N ATOM 0 H LYS A 11 8.588 2.566 2.477 1.00 0.00 H new ATOM 0 HA LYS A 11 8.248 2.209 5.369 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.763 2.864 3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.656 3.256 5.462 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.118 0.497 4.288 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.636 0.980 5.017 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.550 1.334 7.198 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.963 1.075 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.923 -0.952 7.733 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.429 -1.281 6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.762 -1.989 6.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.607 -1.197 5.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.169 -0.346 6.677 1.00 0.00 H new ATOM 131 N GLY A 12 7.540 4.440 5.620 1.00 0.00 N ATOM 132 CA GLY A 12 7.210 5.790 6.080 1.00 0.00 C ATOM 133 C GLY A 12 5.860 6.320 5.580 1.00 0.00 C ATOM 134 O GLY A 12 5.030 5.560 5.090 1.00 0.00 O ATOM 0 H GLY A 12 7.038 3.699 6.108 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.208 5.799 7.170 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.996 6.473 5.757 1.00 0.00 H new ATOM 136 N PRO A 13 5.640 7.630 5.790 1.00 0.00 N ATOM 137 CA PRO A 13 4.340 8.260 5.540 1.00 0.00 C ATOM 138 C PRO A 13 3.970 8.340 4.060 1.00 0.00 C ATOM 139 O PRO A 13 4.800 8.600 3.180 1.00 0.00 O ATOM 140 CB PRO A 13 4.420 9.630 6.220 1.00 0.00 C ATOM 141 CG PRO A 13 5.910 9.960 6.250 1.00 0.00 C ATOM 142 CD PRO A 13 6.600 8.600 6.370 1.00 0.00 C ATOM 0 HA PRO A 13 3.530 7.659 5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.859 10.381 5.664 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.001 9.598 7.226 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.219 10.484 5.345 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.157 10.606 7.092 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.547 8.589 5.830 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.823 8.361 7.410 1.00 0.00 H new ATOM 143 N CYS A 14 2.660 8.250 3.840 1.00 0.00 N ATOM 144 CA CYS A 14 2.070 8.280 2.490 1.00 0.00 C ATOM 145 C CYS A 14 1.910 9.710 1.980 1.00 0.00 C ATOM 146 O CYS A 14 0.860 10.350 2.090 1.00 0.00 O ATOM 147 CB CYS A 14 0.750 7.510 2.450 1.00 0.00 C ATOM 148 SG CYS A 14 -0.030 7.560 0.790 1.00 0.00 S ATOM 0 H CYS A 14 1.972 8.154 4.587 1.00 0.00 H new ATOM 0 HA CYS A 14 2.761 7.778 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.927 6.473 2.735 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.064 7.930 3.185 1.00 0.00 H new ATOM 150 N VAL A 15 3.040 10.210 1.510 1.00 0.00 N ATOM 151 CA VAL A 15 3.130 11.470 0.740 1.00 0.00 C ATOM 152 C VAL A 15 2.610 11.220 -0.690 1.00 0.00 C ATOM 153 O VAL A 15 1.940 12.070 -1.290 1.00 0.00 O ATOM 154 CB VAL A 15 4.580 11.990 0.730 1.00 0.00 C ATOM 155 CG1 VAL A 15 4.670 13.370 0.060 1.00 0.00 C ATOM 156 CG2 VAL A 15 5.160 12.120 2.150 1.00 0.00 C ATOM 0 H VAL A 15 3.943 9.756 1.647 1.00 0.00 H new ATOM 0 HA VAL A 15 2.514 12.237 1.209 1.00 0.00 H new ATOM 0 HB VAL A 15 5.157 11.255 0.168 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.705 13.711 0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 15 4.319 13.298 -0.970 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.050 14.081 0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.184 12.490 2.092 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.554 12.818 2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.153 11.145 2.636 1.00 0.00 H new ATOM 158 N SER A 16 2.970 10.060 -1.240 1.00 0.00 N ATOM 159 CA SER A 16 2.570 9.630 -2.590 1.00 0.00 C ATOM 160 C SER A 16 1.930 8.240 -2.570 1.00 0.00 C ATOM 161 O SER A 16 2.580 7.230 -2.270 1.00 0.00 O ATOM 162 CB SER A 16 3.800 9.630 -3.510 1.00 0.00 C ATOM 163 OG SER A 16 3.480 9.070 -4.780 1.00 0.00 O ATOM 0 H SER A 16 3.556 9.379 -0.757 1.00 0.00 H new ATOM 0 HA SER A 16 1.825 10.331 -2.967 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.164 10.649 -3.638 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.606 9.059 -3.048 1.00 0.00 H new ATOM 0 HG SER A 16 4.304 8.787 -5.230 1.00 0.00 H new ATOM 166 N ASN A 17 0.610 8.240 -2.790 1.00 0.00 N ATOM 167 CA ASN A 17 -0.150 7.000 -3.100 1.00 0.00 C ATOM 168 C ASN A 17 0.430 6.240 -4.300 1.00 0.00 C ATOM 169 O ASN A 17 0.590 5.030 -4.260 1.00 0.00 O ATOM 170 CB ASN A 17 -1.620 7.310 -3.380 1.00 0.00 C ATOM 171 CG ASN A 17 -2.360 7.760 -2.120 1.00 0.00 C ATOM 172 OD1 ASN A 17 -2.040 8.760 -1.500 1.00 0.00 O ATOM 173 ND2 ASN A 17 -3.390 7.030 -1.740 1.00 0.00 N ATOM 0 H ASN A 17 0.035 9.082 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.065 6.368 -2.216 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.688 8.090 -4.139 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.106 6.424 -3.789 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.930 7.299 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.646 6.196 -2.268 1.00 0.00 H new ATOM 177 N LYS A 18 0.900 7.010 -5.280 1.00 0.00 N ATOM 178 CA LYS A 18 1.570 6.490 -6.480 1.00 0.00 C ATOM 179 C LYS A 18 2.820 5.650 -6.170 1.00 0.00 C ATOM 180 O LYS A 18 2.940 4.530 -6.660 1.00 0.00 O ATOM 181 CB LYS A 18 1.890 7.700 -7.350 1.00 0.00 C ATOM 182 CG LYS A 18 2.380 7.280 -8.720 1.00 0.00 C ATOM 183 CD LYS A 18 2.690 8.520 -9.530 1.00 0.00 C ATOM 184 CE LYS A 18 3.330 8.120 -10.850 1.00 0.00 C ATOM 185 NZ LYS A 18 2.360 8.380 -11.910 1.00 0.00 N ATOM 0 H LYS A 18 0.827 8.027 -5.267 1.00 0.00 H new ATOM 0 HA LYS A 18 0.912 5.793 -6.999 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.000 8.321 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.649 8.311 -6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.270 6.658 -8.628 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.622 6.680 -9.224 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.776 9.085 -9.714 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.361 9.173 -8.972 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.244 8.689 -11.020 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.608 7.066 -10.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.770 8.115 -12.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.501 7.819 -11.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.117 9.391 -11.918 1.00 0.00 H new ATOM 190 N ASN A 19 3.700 6.160 -5.310 1.00 0.00 N ATOM 191 CA ASN A 19 4.920 5.420 -4.900 1.00 0.00 C ATOM 192 C ASN A 19 4.640 4.270 -3.920 1.00 0.00 C ATOM 193 O ASN A 19 5.300 3.240 -4.010 1.00 0.00 O ATOM 194 CB ASN A 19 6.010 6.360 -4.390 1.00 0.00 C ATOM 195 CG ASN A 19 6.490 7.290 -5.510 1.00 0.00 C ATOM 196 OD1 ASN A 19 5.890 8.330 -5.790 1.00 0.00 O ATOM 197 ND2 ASN A 19 7.500 6.890 -6.250 1.00 0.00 N ATOM 0 H ASN A 19 3.603 7.079 -4.878 1.00 0.00 H new ATOM 0 HA ASN A 19 5.298 4.944 -5.805 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.627 6.951 -3.558 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.849 5.779 -4.008 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.789 7.440 -7.058 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.994 6.029 -6.016 1.00 0.00 H new ATOM 201 N CYS A 20 3.620 4.430 -3.090 1.00 0.00 N ATOM 202 CA CYS A 20 3.020 3.310 -2.310 1.00 0.00 C ATOM 203 C CYS A 20 2.590 2.160 -3.230 1.00 0.00 C ATOM 204 O CYS A 20 3.000 1.010 -3.050 1.00 0.00 O ATOM 205 CB CYS A 20 1.830 3.840 -1.500 1.00 0.00 C ATOM 206 SG CYS A 20 0.840 2.580 -0.620 1.00 0.00 S ATOM 0 H CYS A 20 3.171 5.331 -2.925 1.00 0.00 H new ATOM 0 HA CYS A 20 3.770 2.911 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.203 4.557 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.171 4.387 -2.174 1.00 0.00 H new ATOM 208 N ALA A 21 1.870 2.530 -4.290 1.00 0.00 N ATOM 209 CA ALA A 21 1.450 1.610 -5.370 1.00 0.00 C ATOM 210 C ALA A 21 2.640 0.950 -6.080 1.00 0.00 C ATOM 211 O ALA A 21 2.740 -0.280 -6.060 1.00 0.00 O ATOM 212 CB ALA A 21 0.540 2.340 -6.360 1.00 0.00 C ATOM 0 H ALA A 21 1.553 3.489 -4.433 1.00 0.00 H new ATOM 0 HA ALA A 21 0.887 0.799 -4.909 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.237 1.653 -7.150 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.345 2.706 -5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.078 3.181 -6.797 1.00 0.00 H new ATOM 214 N GLN A 22 3.590 1.760 -6.540 1.00 0.00 N ATOM 215 CA GLN A 22 4.820 1.280 -7.190 1.00 0.00 C ATOM 216 C GLN A 22 5.550 0.240 -6.320 1.00 0.00 C ATOM 217 O GLN A 22 5.620 -0.910 -6.740 1.00 0.00 O ATOM 218 CB GLN A 22 5.760 2.440 -7.540 1.00 0.00 C ATOM 219 CG GLN A 22 7.080 1.950 -8.150 1.00 0.00 C ATOM 220 CD GLN A 22 8.240 2.860 -7.740 1.00 0.00 C ATOM 221 OE1 GLN A 22 8.130 4.080 -7.580 1.00 0.00 O ATOM 222 NE2 GLN A 22 9.360 2.270 -7.410 1.00 0.00 N ATOM 0 H GLN A 22 3.533 2.776 -6.475 1.00 0.00 H new ATOM 0 HA GLN A 22 4.520 0.794 -8.119 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.263 3.109 -8.242 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.970 3.020 -6.641 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.280 0.929 -7.823 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.997 1.927 -9.237 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.463 1.263 -7.537 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.130 2.817 -7.025 1.00 0.00 H new ATOM 226 N VAL A 23 5.970 0.630 -5.120 1.00 0.00 N ATOM 227 CA VAL A 23 6.680 -0.250 -4.160 1.00 0.00 C ATOM 228 C VAL A 23 5.970 -1.610 -3.980 1.00 0.00 C ATOM 229 O VAL A 23 6.560 -2.660 -4.220 1.00 0.00 O ATOM 230 CB VAL A 23 6.910 0.530 -2.850 1.00 0.00 C ATOM 231 CG1 VAL A 23 7.310 -0.360 -1.660 1.00 0.00 C ATOM 232 CG2 VAL A 23 7.970 1.610 -3.050 1.00 0.00 C ATOM 0 H VAL A 23 5.831 1.578 -4.770 1.00 0.00 H new ATOM 0 HA VAL A 23 7.659 -0.521 -4.556 1.00 0.00 H new ATOM 0 HB VAL A 23 5.949 0.980 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.454 0.259 -0.775 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.522 -1.088 -1.469 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.238 -0.883 -1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.120 2.151 -2.115 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.908 1.147 -3.355 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.640 2.305 -3.822 1.00 0.00 H new ATOM 234 N CYS A 24 4.650 -1.550 -3.830 1.00 0.00 N ATOM 235 CA CYS A 24 3.850 -2.770 -3.620 1.00 0.00 C ATOM 236 C CYS A 24 3.700 -3.670 -4.850 1.00 0.00 C ATOM 237 O CYS A 24 3.970 -4.860 -4.750 1.00 0.00 O ATOM 238 CB CYS A 24 2.540 -2.380 -2.960 1.00 0.00 C ATOM 239 SG CYS A 24 2.910 -2.010 -1.220 1.00 0.00 S ATOM 0 H CYS A 24 4.110 -0.685 -3.848 1.00 0.00 H new ATOM 0 HA CYS A 24 4.402 -3.426 -2.946 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.103 -1.512 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.814 -3.190 -3.036 1.00 0.00 H new ATOM 241 N MET A 25 3.510 -3.050 -6.010 1.00 0.00 N ATOM 242 CA MET A 25 3.550 -3.730 -7.330 1.00 0.00 C ATOM 243 C MET A 25 4.920 -4.330 -7.660 1.00 0.00 C ATOM 244 O MET A 25 5.050 -5.500 -7.990 1.00 0.00 O ATOM 245 CB MET A 25 3.140 -2.760 -8.440 1.00 0.00 C ATOM 246 CG MET A 25 1.630 -2.530 -8.430 1.00 0.00 C ATOM 247 SD MET A 25 1.020 -1.680 -9.930 1.00 0.00 S ATOM 248 CE MET A 25 1.040 0.020 -9.380 1.00 0.00 C ATOM 0 H MET A 25 3.321 -2.050 -6.077 1.00 0.00 H new ATOM 0 HA MET A 25 2.842 -4.556 -7.268 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.658 -1.810 -8.308 1.00 0.00 H new ATOM 0 HB3 MET A 25 3.445 -3.158 -9.408 1.00 0.00 H new ATOM 0 HG2 MET A 25 1.123 -3.490 -8.333 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.365 -1.940 -7.553 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.223 0.676 -10.231 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.078 0.268 -8.931 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.831 0.154 -8.642 1.00 0.00 H new ATOM 250 N GLN A 26 5.950 -3.510 -7.410 1.00 0.00 N ATOM 251 CA GLN A 26 7.380 -3.870 -7.480 1.00 0.00 C ATOM 252 C GLN A 26 7.660 -5.130 -6.620 1.00 0.00 C ATOM 253 O GLN A 26 8.510 -5.950 -6.950 1.00 0.00 O ATOM 254 CB GLN A 26 8.170 -2.690 -6.940 1.00 0.00 C ATOM 255 CG GLN A 26 9.660 -2.700 -7.260 1.00 0.00 C ATOM 256 CD GLN A 26 10.280 -1.490 -6.580 1.00 0.00 C ATOM 257 OE1 GLN A 26 10.110 -0.340 -6.980 1.00 0.00 O ATOM 258 NE2 GLN A 26 10.900 -1.710 -5.440 1.00 0.00 N ATOM 0 H GLN A 26 5.808 -2.536 -7.142 1.00 0.00 H new ATOM 0 HA GLN A 26 7.668 -4.093 -8.507 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.737 -1.772 -7.337 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.048 -2.658 -5.857 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.123 -3.620 -6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.821 -2.659 -8.337 1.00 0.00 H new ATOM 0 HE21 GLN A 26 11.039 -2.665 -5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.241 -0.925 -4.885 1.00 0.00 H new ATOM 262 N GLU A 27 6.940 -5.220 -5.490 1.00 0.00 N ATOM 263 CA GLU A 27 6.960 -6.360 -4.560 1.00 0.00 C ATOM 264 C GLU A 27 5.770 -7.350 -4.690 1.00 0.00 C ATOM 265 O GLU A 27 5.420 -8.050 -3.740 1.00 0.00 O ATOM 266 CB GLU A 27 7.030 -5.810 -3.120 1.00 0.00 C ATOM 267 CG GLU A 27 8.460 -5.520 -2.630 1.00 0.00 C ATOM 268 CD GLU A 27 9.110 -4.270 -3.220 1.00 0.00 C ATOM 269 OE1 GLU A 27 8.760 -3.170 -2.740 1.00 0.00 O ATOM 270 OE2 GLU A 27 10.050 -4.420 -4.030 1.00 0.00 O ATOM 0 H GLU A 27 6.308 -4.478 -5.189 1.00 0.00 H new ATOM 0 HA GLU A 27 7.838 -6.951 -4.820 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.444 -4.892 -3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.564 -6.528 -2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.442 -5.422 -1.545 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.088 -6.380 -2.862 1.00 0.00 H new ATOM 272 N GLY A 28 5.130 -7.390 -5.860 1.00 0.00 N ATOM 273 CA GLY A 28 4.090 -8.380 -6.200 1.00 0.00 C ATOM 274 C GLY A 28 2.630 -7.890 -6.100 1.00 0.00 C ATOM 275 O GLY A 28 1.830 -8.150 -6.990 1.00 0.00 O ATOM 0 H GLY A 28 5.318 -6.729 -6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.267 -8.728 -7.218 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.209 -9.242 -5.544 1.00 0.00 H new ATOM 277 N TRP A 29 2.330 -7.160 -5.030 1.00 0.00 N ATOM 278 CA TRP A 29 0.970 -6.710 -4.660 1.00 0.00 C ATOM 279 C TRP A 29 0.240 -5.950 -5.780 1.00 0.00 C ATOM 280 O TRP A 29 0.780 -5.010 -6.360 1.00 0.00 O ATOM 281 CB TRP A 29 1.060 -5.810 -3.420 1.00 0.00 C ATOM 282 CG TRP A 29 1.350 -6.590 -2.140 1.00 0.00 C ATOM 283 CD1 TRP A 29 2.450 -7.280 -1.860 1.00 0.00 C ATOM 284 CD2 TRP A 29 0.400 -6.940 -1.190 1.00 0.00 C ATOM 285 NE1 TRP A 29 2.240 -8.090 -0.820 1.00 0.00 N ATOM 286 CE2 TRP A 29 0.990 -7.920 -0.380 1.00 0.00 C ATOM 287 CE3 TRP A 29 -0.910 -6.470 -0.920 1.00 0.00 C ATOM 288 CZ2 TRP A 29 0.280 -8.490 0.690 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -1.620 -7.040 0.150 1.00 0.00 C ATOM 290 CH2 TRP A 29 -1.040 -8.050 0.940 1.00 0.00 C ATOM 0 H TRP A 29 3.041 -6.850 -4.368 1.00 0.00 H new ATOM 0 HA TRP A 29 0.387 -7.610 -4.462 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.843 -5.067 -3.572 1.00 0.00 H new ATOM 0 HB3 TRP A 29 0.123 -5.266 -3.303 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.383 -7.197 -2.398 1.00 0.00 H new ATOM 0 HE1 TRP A 29 2.924 -8.735 -0.425 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.352 -5.691 -1.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.734 -9.249 1.309 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.621 -6.700 0.369 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -1.608 -8.493 1.744 1.00 0.00 H new ATOM 293 N GLY A 30 -1.070 -6.200 -5.830 1.00 0.00 N ATOM 294 CA GLY A 30 -2.000 -5.670 -6.850 1.00 0.00 C ATOM 295 C GLY A 30 -2.450 -4.220 -6.600 1.00 0.00 C ATOM 296 O GLY A 30 -3.630 -3.900 -6.650 1.00 0.00 O ATOM 0 H GLY A 30 -1.535 -6.795 -5.144 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.520 -5.726 -7.827 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.881 -6.310 -6.890 1.00 0.00 H new ATOM 298 N GLY A 31 -1.460 -3.380 -6.310 1.00 0.00 N ATOM 299 CA GLY A 31 -1.630 -1.940 -6.040 1.00 0.00 C ATOM 300 C GLY A 31 -1.310 -1.600 -4.580 1.00 0.00 C ATOM 301 O GLY A 31 -1.030 -2.480 -3.760 1.00 0.00 O ATOM 0 H GLY A 31 -0.488 -3.682 -6.253 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.979 -1.366 -6.699 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.654 -1.645 -6.267 1.00 0.00 H new ATOM 303 N GLY A 32 -1.450 -0.320 -4.280 1.00 0.00 N ATOM 304 CA GLY A 32 -1.160 0.230 -2.950 1.00 0.00 C ATOM 305 C GLY A 32 -1.930 1.530 -2.670 1.00 0.00 C ATOM 306 O GLY A 32 -1.720 2.550 -3.330 1.00 0.00 O ATOM 0 H GLY A 32 -1.770 0.378 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.415 -0.510 -2.191 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.090 0.420 -2.864 1.00 0.00 H new ATOM 308 N ASN A 33 -2.820 1.400 -1.700 1.00 0.00 N ATOM 309 CA ASN A 33 -3.660 2.500 -1.210 1.00 0.00 C ATOM 310 C ASN A 33 -3.030 3.070 0.080 1.00 0.00 C ATOM 311 O ASN A 33 -1.940 2.650 0.480 1.00 0.00 O ATOM 312 CB ASN A 33 -5.050 1.910 -0.930 1.00 0.00 C ATOM 313 CG ASN A 33 -6.140 2.980 -0.760 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.960 4.160 -1.030 1.00 0.00 O ATOM 315 ND2 ASN A 33 -7.260 2.620 -0.180 1.00 0.00 N ATOM 0 H ASN A 33 -2.988 0.517 -1.218 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.739 3.310 -1.935 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.327 1.246 -1.749 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.004 1.301 -0.027 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.968 3.320 0.041 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.423 1.640 0.050 1.00 0.00 H new ATOM 319 N CYS A 34 -3.660 4.060 0.690 1.00 0.00 N ATOM 320 CA CYS A 34 -3.150 4.660 1.930 1.00 0.00 C ATOM 321 C CYS A 34 -4.210 4.770 3.030 1.00 0.00 C ATOM 322 O CYS A 34 -5.330 5.230 2.800 1.00 0.00 O ATOM 323 CB CYS A 34 -2.480 6.000 1.640 1.00 0.00 C ATOM 324 SG CYS A 34 -0.940 5.750 0.680 1.00 0.00 S ATOM 0 H CYS A 34 -4.529 4.472 0.352 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.396 3.980 2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.163 6.642 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.254 6.511 2.576 1.00 0.00 H new ATOM 326 N ASP A 35 -3.780 4.350 4.210 1.00 0.00 N ATOM 327 CA ASP A 35 -4.620 4.310 5.430 1.00 0.00 C ATOM 328 C ASP A 35 -5.160 5.710 5.730 1.00 0.00 C ATOM 329 O ASP A 35 -4.390 6.670 5.830 1.00 0.00 O ATOM 330 CB ASP A 35 -3.780 3.770 6.600 1.00 0.00 C ATOM 331 CG ASP A 35 -4.620 3.470 7.850 1.00 0.00 C ATOM 332 OD1 ASP A 35 -5.710 2.870 7.670 1.00 0.00 O ATOM 333 OD2 ASP A 35 -4.220 3.910 8.950 1.00 0.00 O ATOM 0 H ASP A 35 -2.827 4.020 4.365 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.472 3.647 5.280 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.269 2.860 6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.008 4.497 6.853 1.00 0.00 H new ATOM 335 N GLY A 36 -6.480 5.760 5.820 1.00 0.00 N ATOM 336 CA GLY A 36 -7.270 7.000 6.060 1.00 0.00 C ATOM 337 C GLY A 36 -6.660 7.860 7.180 1.00 0.00 C ATOM 338 O GLY A 36 -6.290 9.010 6.920 1.00 0.00 O ATOM 0 H GLY A 36 -7.064 4.929 5.729 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.319 7.583 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -8.294 6.733 6.323 1.00 0.00 H new ATOM 340 N PRO A 37 -6.610 7.350 8.420 1.00 0.00 N ATOM 341 CA PRO A 37 -5.790 7.950 9.480 1.00 0.00 C ATOM 342 C PRO A 37 -4.350 7.450 9.370 1.00 0.00 C ATOM 343 O PRO A 37 -4.020 6.600 8.540 1.00 0.00 O ATOM 344 CB PRO A 37 -6.450 7.500 10.780 1.00 0.00 C ATOM 345 CG PRO A 37 -6.990 6.120 10.420 1.00 0.00 C ATOM 346 CD PRO A 37 -7.480 6.300 8.990 1.00 0.00 C ATOM 0 HA PRO A 37 -5.739 9.037 9.419 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.736 7.454 11.602 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.246 8.179 11.087 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.217 5.355 10.487 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.797 5.817 11.087 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.400 5.371 8.425 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.528 6.599 8.966 1.00 0.00 H new ATOM 347 N LEU A 38 -3.510 8.070 10.180 1.00 0.00 N ATOM 348 CA LEU A 38 -2.040 7.880 10.290 1.00 0.00 C ATOM 349 C LEU A 38 -1.250 8.320 9.050 1.00 0.00 C ATOM 350 O LEU A 38 -0.090 8.720 9.170 1.00 0.00 O ATOM 351 CB LEU A 38 -1.670 6.440 10.690 1.00 0.00 C ATOM 352 CG LEU A 38 -2.060 6.210 12.150 1.00 0.00 C ATOM 353 CD1 LEU A 38 -3.210 5.210 12.250 1.00 0.00 C ATOM 354 CD2 LEU A 38 -0.840 5.740 12.940 1.00 0.00 C ATOM 0 H LEU A 38 -3.844 8.777 10.835 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.738 8.552 11.093 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.185 5.727 10.046 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.601 6.276 10.556 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.408 7.149 12.581 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.472 5.060 13.297 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.075 5.596 11.711 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.904 4.259 11.813 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.121 5.577 13.980 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.468 4.808 12.514 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.059 6.499 12.890 1.00 0.00 H new ATOM 356 N ARG A 39 -1.920 8.270 7.900 1.00 0.00 N ATOM 357 CA ARG A 39 -1.420 8.670 6.570 1.00 0.00 C ATOM 358 C ARG A 39 -0.180 7.840 6.190 1.00 0.00 C ATOM 359 O ARG A 39 0.920 8.330 5.950 1.00 0.00 O ATOM 360 CB ARG A 39 -1.170 10.170 6.560 1.00 0.00 C ATOM 361 CG ARG A 39 -1.300 10.760 5.160 1.00 0.00 C ATOM 362 CD ARG A 39 -0.610 12.120 5.110 1.00 0.00 C ATOM 363 NE ARG A 39 0.850 11.900 5.180 1.00 0.00 N ATOM 364 CZ ARG A 39 1.780 12.840 5.360 1.00 0.00 C ATOM 365 NH1 ARG A 39 1.470 14.120 5.420 1.00 0.00 N ATOM 366 NH2 ARG A 39 3.070 12.540 5.400 1.00 0.00 N ATOM 0 H ARG A 39 -2.881 7.931 7.861 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.167 8.461 5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.879 10.660 7.228 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.172 10.374 6.949 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.853 10.087 4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.352 10.865 4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -0.872 12.645 4.192 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.941 12.745 5.940 1.00 0.00 H new ATOM 0 HE ARG A 39 1.178 10.939 5.081 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.498 14.414 5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.202 14.816 5.558 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.372 11.572 5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.761 13.277 5.539 1.00 0.00 H new ATOM 373 N ARG A 40 -0.440 6.540 6.130 1.00 0.00 N ATOM 374 CA ARG A 40 0.580 5.520 5.860 1.00 0.00 C ATOM 375 C ARG A 40 0.060 4.530 4.810 1.00 0.00 C ATOM 376 O ARG A 40 -1.130 4.210 4.770 1.00 0.00 O ATOM 377 CB ARG A 40 0.920 4.830 7.190 1.00 0.00 C ATOM 378 CG ARG A 40 2.160 3.940 7.090 1.00 0.00 C ATOM 379 CD ARG A 40 2.650 3.590 8.490 1.00 0.00 C ATOM 380 NE ARG A 40 3.700 2.560 8.410 1.00 0.00 N ATOM 381 CZ ARG A 40 3.670 1.380 9.020 1.00 0.00 C ATOM 382 NH1 ARG A 40 2.610 0.950 9.690 1.00 0.00 N ATOM 383 NH2 ARG A 40 4.680 0.530 8.860 1.00 0.00 N ATOM 0 H ARG A 40 -1.374 6.154 6.268 1.00 0.00 H new ATOM 0 HA ARG A 40 1.487 5.966 5.452 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.082 5.587 7.957 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.070 4.228 7.511 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.924 3.030 6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.946 4.454 6.536 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.039 4.481 8.982 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.819 3.229 9.096 1.00 0.00 H new ATOM 0 HE ARG A 40 4.518 2.770 7.839 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.775 1.532 9.752 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.630 0.037 10.144 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.473 0.785 8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.662 -0.377 9.326 1.00 0.00 H new ATOM 390 N CYS A 41 0.970 4.100 3.950 1.00 0.00 N ATOM 391 CA CYS A 41 0.700 3.150 2.860 1.00 0.00 C ATOM 392 C CYS A 41 0.090 1.830 3.370 1.00 0.00 C ATOM 393 O CYS A 41 0.380 1.370 4.470 1.00 0.00 O ATOM 394 CB CYS A 41 2.050 2.930 2.170 1.00 0.00 C ATOM 395 SG CYS A 41 2.120 1.780 0.750 1.00 0.00 S ATOM 0 H CYS A 41 1.943 4.404 3.984 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.044 3.544 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.412 3.900 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.754 2.573 2.922 1.00 0.00 H new ATOM 397 N LYS A 42 -0.900 1.360 2.620 1.00 0.00 N ATOM 398 CA LYS A 42 -1.620 0.110 2.890 1.00 0.00 C ATOM 399 C LYS A 42 -2.020 -0.530 1.560 1.00 0.00 C ATOM 400 O LYS A 42 -2.900 -0.080 0.830 1.00 0.00 O ATOM 401 CB LYS A 42 -2.850 0.440 3.740 1.00 0.00 C ATOM 402 CG LYS A 42 -3.290 -0.770 4.560 1.00 0.00 C ATOM 403 CD LYS A 42 -4.380 -0.310 5.540 1.00 0.00 C ATOM 404 CE LYS A 42 -4.710 -1.420 6.540 1.00 0.00 C ATOM 405 NZ LYS A 42 -5.780 -0.930 7.420 1.00 0.00 N ATOM 0 H LYS A 42 -1.236 1.844 1.788 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.994 -0.597 3.434 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.623 1.272 4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.667 0.762 3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.672 -1.554 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.443 -1.191 5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.045 0.579 6.074 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.278 -0.031 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.028 -2.322 6.018 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.827 -1.684 7.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.025 -1.667 8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.455 -0.079 7.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.619 -0.697 6.851 1.00 0.00 H new ATOM 410 N CYS A 43 -1.350 -1.640 1.270 1.00 0.00 N ATOM 411 CA CYS A 43 -1.300 -2.190 -0.090 1.00 0.00 C ATOM 412 C CYS A 43 -2.370 -3.240 -0.390 1.00 0.00 C ATOM 413 O CYS A 43 -2.750 -4.010 0.490 1.00 0.00 O ATOM 414 CB CYS A 43 0.110 -2.660 -0.370 1.00 0.00 C ATOM 415 SG CYS A 43 1.180 -1.190 -0.560 1.00 0.00 S ATOM 0 H CYS A 43 -0.830 -2.183 1.959 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.554 -1.392 -0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.469 -3.288 0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.135 -3.267 -1.275 1.00 0.00 H new ATOM 417 N MET A 44 -2.690 -3.310 -1.670 1.00 0.00 N ATOM 418 CA MET A 44 -3.930 -3.940 -2.140 1.00 0.00 C ATOM 419 C MET A 44 -3.670 -5.300 -2.790 1.00 0.00 C ATOM 420 O MET A 44 -2.740 -5.490 -3.570 1.00 0.00 O ATOM 421 CB MET A 44 -4.670 -3.050 -3.140 1.00 0.00 C ATOM 422 CG MET A 44 -5.040 -1.690 -2.540 1.00 0.00 C ATOM 423 SD MET A 44 -6.320 -0.780 -3.480 1.00 0.00 S ATOM 424 CE MET A 44 -5.540 -0.600 -5.070 1.00 0.00 C ATOM 0 H MET A 44 -2.106 -2.936 -2.418 1.00 0.00 H new ATOM 0 HA MET A 44 -4.550 -4.082 -1.255 1.00 0.00 H new ATOM 0 HB2 MET A 44 -4.046 -2.899 -4.021 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.576 -3.556 -3.474 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.392 -1.839 -1.519 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.142 -1.075 -2.481 1.00 0.00 H new ATOM 0 HE1 MET A 44 -6.193 -0.032 -5.733 1.00 0.00 H new ATOM 0 HE2 MET A 44 -4.593 -0.072 -4.953 1.00 0.00 H new ATOM 0 HE3 MET A 44 -5.356 -1.585 -5.499 1.00 0.00 H new ATOM 426 N ARG A 45 -4.510 -6.230 -2.370 1.00 0.00 N ATOM 427 CA ARG A 45 -4.460 -7.620 -2.830 1.00 0.00 C ATOM 428 C ARG A 45 -5.760 -8.150 -3.430 1.00 0.00 C ATOM 429 O ARG A 45 -6.790 -8.260 -2.780 1.00 0.00 O ATOM 430 CB ARG A 45 -3.980 -8.530 -1.690 1.00 0.00 C ATOM 431 CG ARG A 45 -3.830 -10.000 -2.070 1.00 0.00 C ATOM 432 CD ARG A 45 -2.950 -10.160 -3.310 1.00 0.00 C ATOM 433 NE ARG A 45 -1.600 -10.530 -2.920 1.00 0.00 N ATOM 434 CZ ARG A 45 -0.860 -11.450 -3.530 1.00 0.00 C ATOM 435 NH1 ARG A 45 -1.330 -12.200 -4.520 1.00 0.00 N ATOM 436 NH2 ARG A 45 0.310 -11.780 -3.010 1.00 0.00 N ATOM 0 H ARG A 45 -5.253 -6.048 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.747 -7.631 -3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.020 -8.162 -1.329 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.683 -8.453 -0.861 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.394 -10.552 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.813 -10.432 -2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.369 -10.922 -3.967 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.931 -9.228 -3.875 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.190 -10.048 -2.120 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.292 -12.080 -4.838 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.729 -12.896 -4.962 1.00 0.00 H new ATOM 0 HH21 ARG A 45 0.632 -11.330 -2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.890 -12.484 -3.466 1.00 0.00 H new ATOM 443 N ARG A 46 -5.570 -8.560 -4.680 1.00 0.00 N ATOM 444 CA ARG A 46 -6.380 -9.530 -5.440 1.00 0.00 C ATOM 445 C ARG A 46 -6.660 -10.780 -4.570 1.00 0.00 C ATOM 446 O ARG A 46 -5.780 -11.620 -4.350 1.00 0.00 O ATOM 447 CB ARG A 46 -5.540 -9.990 -6.630 1.00 0.00 C ATOM 448 CG ARG A 46 -5.000 -8.850 -7.500 1.00 0.00 C ATOM 449 CD ARG A 46 -3.790 -9.310 -8.310 1.00 0.00 C ATOM 450 NE ARG A 46 -2.710 -9.780 -7.400 1.00 0.00 N ATOM 451 CZ ARG A 46 -1.440 -9.380 -7.390 1.00 0.00 C ATOM 452 NH1 ARG A 46 -0.920 -8.650 -8.360 1.00 0.00 N ATOM 453 NH2 ARG A 46 -0.610 -9.840 -6.470 1.00 0.00 N ATOM 0 H ARG A 46 -4.793 -8.203 -5.236 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.319 -9.069 -5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.700 -10.579 -6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.144 -10.651 -7.252 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.782 -8.499 -8.174 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.721 -8.006 -6.869 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.081 -10.114 -8.987 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -3.424 -8.490 -8.928 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.971 -10.484 -6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.496 -8.372 -9.154 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.058 -8.364 -8.315 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.942 -10.501 -5.768 1.00 0.00 H new ATOM 0 HH22 ARG A 46 0.363 -9.534 -6.462 1.00 0.00 H new ATOM 460 N CYS A 47 -7.850 -10.800 -3.980 1.00 0.00 N ATOM 461 CA CYS A 47 -8.280 -11.910 -3.100 1.00 0.00 C ATOM 462 C CYS A 47 -9.770 -12.290 -3.220 1.00 0.00 C ATOM 463 O CYS A 47 -10.120 -13.390 -2.750 1.00 0.00 O ATOM 464 CB CYS A 47 -7.870 -11.620 -1.640 1.00 0.00 C ATOM 465 SG CYS A 47 -8.610 -10.140 -0.870 1.00 0.00 S ATOM 466 OXT CYS A 47 -10.510 -11.500 -3.840 1.00 0.00 O ATOM 0 H CYS A 47 -8.546 -10.062 -4.088 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.754 -12.798 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.130 -12.487 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.785 -11.519 -1.603 1.00 0.00 H new