USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 92 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 16 SER OG : rot -170:sc= 1.29 USER MOD Set 1.2: A 19 ASN : amide:sc= 1.02 K(o=2.3,f=1.6) USER MOD Single : A 7 SER OG : rot 113:sc= 1.19 USER MOD Single : A 11 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0686) USER MOD Single : A 15 MET CE :methyl 170:sc= 0 (180deg=-0.191) USER MOD Single : A 17 ASN : amide:sc= -0.0355 K(o=-0.036,f=-6.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.741 K(o=-0.74,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.27) USER MOD Single : A 33 ASN : amide:sc= -4.07! C(o=-4.1!,f=-5.4!) USER MOD Single : A 42 LYS NZ :NH3+ -160:sc= 0.0219 (180deg=0.000783) USER MOD Single : A 46 GLN : amide:sc= -0.271 X(o=-0.27,f=-0.092) USER MOD ----------------------------------------------------------------- ATOM 16 N ILE A 2 8.730 4.460 10.220 1.00 0.00 N ATOM 17 CA ILE A 2 8.190 3.720 9.070 1.00 0.00 C ATOM 18 C ILE A 2 6.750 4.200 8.830 1.00 0.00 C ATOM 19 O ILE A 2 5.900 4.120 9.720 1.00 0.00 O ATOM 20 CB ILE A 2 8.200 2.190 9.270 1.00 0.00 C ATOM 21 CG1 ILE A 2 9.380 1.640 10.110 1.00 0.00 C ATOM 22 CG2 ILE A 2 8.100 1.510 7.900 1.00 0.00 C ATOM 23 CD1 ILE A 2 10.800 1.990 9.650 1.00 0.00 C ATOM 0 HA ILE A 2 8.830 3.920 8.211 1.00 0.00 H new ATOM 0 HB ILE A 2 7.329 1.946 9.878 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.260 1.997 11.133 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.294 0.554 10.140 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.106 0.428 8.030 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.174 1.812 7.411 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.949 1.806 7.284 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.524 1.540 10.329 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.961 1.607 8.642 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.926 3.073 9.651 1.00 0.00 H new ATOM 25 N CYS A 3 6.520 4.670 7.610 1.00 0.00 N ATOM 26 CA CYS A 3 5.160 5.010 7.170 1.00 0.00 C ATOM 27 C CYS A 3 4.550 3.790 6.480 1.00 0.00 C ATOM 28 O CYS A 3 4.940 3.420 5.380 1.00 0.00 O ATOM 29 CB CYS A 3 5.100 6.200 6.220 1.00 0.00 C ATOM 30 SG CYS A 3 5.460 7.840 6.940 1.00 0.00 S ATOM 0 H CYS A 3 7.245 4.825 6.909 1.00 0.00 H new ATOM 0 HA CYS A 3 4.600 5.296 8.061 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.804 6.023 5.407 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.104 6.233 5.778 1.00 0.00 H new ATOM 32 N ARG A 4 3.940 3.000 7.350 1.00 0.00 N ATOM 33 CA ARG A 4 3.130 1.840 6.960 1.00 0.00 C ATOM 34 C ARG A 4 1.660 2.260 7.070 1.00 0.00 C ATOM 35 O ARG A 4 1.030 2.210 8.130 1.00 0.00 O ATOM 36 CB ARG A 4 3.440 0.660 7.870 1.00 0.00 C ATOM 37 CG ARG A 4 2.800 -0.630 7.350 1.00 0.00 C ATOM 38 CD ARG A 4 3.840 -1.490 6.660 1.00 0.00 C ATOM 39 NE ARG A 4 3.180 -2.660 6.050 1.00 0.00 N ATOM 40 CZ ARG A 4 3.350 -3.930 6.420 1.00 0.00 C ATOM 41 NH1 ARG A 4 4.110 -4.260 7.460 1.00 0.00 N ATOM 42 NH2 ARG A 4 2.560 -4.880 5.930 1.00 0.00 N ATOM 0 H ARG A 4 3.989 3.142 8.359 1.00 0.00 H new ATOM 0 HA ARG A 4 3.352 1.525 5.940 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.520 0.529 7.943 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.076 0.869 8.876 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.352 -1.181 8.177 1.00 0.00 H new ATOM 0 HG3 ARG A 4 1.996 -0.391 6.654 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.358 -0.911 5.896 1.00 0.00 H new ATOM 0 HD3 ARG A 4 4.593 -1.816 7.378 1.00 0.00 H new ATOM 0 HE ARG A 4 2.538 -2.482 5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.581 -3.533 7.998 1.00 0.00 H new ATOM 0 HH12 ARG A 4 4.221 -5.240 7.720 1.00 0.00 H new ATOM 0 HH21 ARG A 4 1.821 -4.639 5.269 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.692 -5.850 6.215 1.00 0.00 H new ATOM 49 N ARG A 5 1.260 2.930 6.000 1.00 0.00 N ATOM 50 CA ARG A 5 -0.110 3.450 5.860 1.00 0.00 C ATOM 51 C ARG A 5 -0.850 2.740 4.730 1.00 0.00 C ATOM 52 O ARG A 5 -0.250 2.230 3.790 1.00 0.00 O ATOM 53 CB ARG A 5 -0.080 4.940 5.540 1.00 0.00 C ATOM 54 CG ARG A 5 -0.870 5.750 6.570 1.00 0.00 C ATOM 55 CD ARG A 5 -0.890 7.230 6.190 1.00 0.00 C ATOM 56 NE ARG A 5 0.500 7.710 6.070 1.00 0.00 N ATOM 57 CZ ARG A 5 0.930 8.830 5.480 1.00 0.00 C ATOM 58 NH1 ARG A 5 0.110 9.800 5.080 1.00 0.00 N ATOM 59 NH2 ARG A 5 2.230 9.050 5.380 1.00 0.00 N ATOM 0 H ARG A 5 1.864 3.133 5.204 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.624 3.274 6.805 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.953 5.288 5.517 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.496 5.108 4.547 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.890 5.371 6.633 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.423 5.628 7.557 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.420 7.370 5.248 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.424 7.806 6.945 1.00 0.00 H new ATOM 0 HE ARG A 5 1.218 7.117 6.487 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.896 9.707 5.219 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.488 10.636 4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.893 8.369 5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.570 9.901 4.932 1.00 0.00 H new ATOM 66 N ARG A 6 -2.150 2.610 4.950 1.00 0.00 N ATOM 67 CA ARG A 6 -3.090 2.350 3.840 1.00 0.00 C ATOM 68 C ARG A 6 -2.920 3.430 2.760 1.00 0.00 C ATOM 69 O ARG A 6 -2.830 4.620 3.040 1.00 0.00 O ATOM 70 CB ARG A 6 -4.540 2.310 4.310 1.00 0.00 C ATOM 71 CG ARG A 6 -4.960 0.940 4.880 1.00 0.00 C ATOM 72 CD ARG A 6 -4.190 0.490 6.130 1.00 0.00 C ATOM 73 NE ARG A 6 -4.330 1.490 7.200 1.00 0.00 N ATOM 74 CZ ARG A 6 -3.360 2.150 7.830 1.00 0.00 C ATOM 75 NH1 ARG A 6 -2.090 1.780 7.800 1.00 0.00 N ATOM 76 NH2 ARG A 6 -3.710 3.130 8.650 1.00 0.00 N ATOM 0 H ARG A 6 -2.586 2.677 5.870 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.855 1.368 3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.688 3.074 5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.192 2.563 3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.023 0.974 5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.833 0.186 4.103 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.568 -0.474 6.471 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.136 0.352 5.887 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.283 1.703 7.494 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.813 0.951 7.275 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.388 2.324 8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.696 3.357 8.782 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.994 3.657 9.150 1.00 0.00 H new ATOM 83 N SER A 7 -2.670 2.930 1.550 1.00 0.00 N ATOM 84 CA SER A 7 -2.380 3.760 0.370 1.00 0.00 C ATOM 85 C SER A 7 -3.400 4.890 0.170 1.00 0.00 C ATOM 86 O SER A 7 -4.570 4.630 -0.090 1.00 0.00 O ATOM 87 CB SER A 7 -2.340 2.910 -0.890 1.00 0.00 C ATOM 88 OG SER A 7 -2.080 3.710 -2.050 1.00 0.00 O ATOM 0 H SER A 7 -2.662 1.929 1.355 1.00 0.00 H new ATOM 0 HA SER A 7 -1.405 4.212 0.553 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.568 2.147 -0.792 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.290 2.389 -1.010 1.00 0.00 H new ATOM 0 HG SER A 7 -1.203 3.476 -2.419 1.00 0.00 H new ATOM 91 N ALA A 8 -2.870 6.110 0.120 1.00 0.00 N ATOM 92 CA ALA A 8 -3.640 7.340 -0.160 1.00 0.00 C ATOM 93 C ALA A 8 -3.870 7.560 -1.670 1.00 0.00 C ATOM 94 O ALA A 8 -4.130 8.670 -2.140 1.00 0.00 O ATOM 95 CB ALA A 8 -2.890 8.510 0.480 1.00 0.00 C ATOM 0 H ALA A 8 -1.877 6.285 0.274 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.638 7.253 0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.433 9.436 0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.811 8.347 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.891 8.581 0.050 1.00 0.00 H new ATOM 97 N GLY A 9 -3.960 6.430 -2.370 1.00 0.00 N ATOM 98 CA GLY A 9 -4.120 6.330 -3.830 1.00 0.00 C ATOM 99 C GLY A 9 -4.940 5.080 -4.170 1.00 0.00 C ATOM 100 O GLY A 9 -6.030 5.160 -4.740 1.00 0.00 O ATOM 0 H GLY A 9 -3.922 5.515 -1.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.618 7.220 -4.214 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.143 6.279 -4.311 1.00 0.00 H new ATOM 102 N PHE A 10 -4.410 3.940 -3.740 1.00 0.00 N ATOM 103 CA PHE A 10 -5.100 2.640 -3.800 1.00 0.00 C ATOM 104 C PHE A 10 -5.880 2.460 -2.480 1.00 0.00 C ATOM 105 O PHE A 10 -5.450 1.790 -1.530 1.00 0.00 O ATOM 106 CB PHE A 10 -4.030 1.560 -3.970 1.00 0.00 C ATOM 107 CG PHE A 10 -4.550 0.290 -4.630 1.00 0.00 C ATOM 108 CD1 PHE A 10 -5.590 -0.480 -4.040 1.00 0.00 C ATOM 109 CD2 PHE A 10 -3.970 -0.100 -5.860 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.040 -1.630 -4.700 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.420 -1.270 -6.510 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.460 -2.030 -5.930 1.00 0.00 C ATOM 0 H PHE A 10 -3.476 3.884 -3.333 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.802 2.576 -4.631 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.211 1.961 -4.567 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.619 1.310 -2.992 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.026 -0.182 -3.098 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.185 0.496 -6.301 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.836 -2.218 -4.268 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.973 -1.581 -7.443 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.815 -2.921 -6.427 1.00 0.00 H new ATOM 114 N LYS A 11 -7.010 3.150 -2.440 1.00 0.00 N ATOM 115 CA LYS A 11 -7.820 3.230 -1.220 1.00 0.00 C ATOM 116 C LYS A 11 -8.710 2.020 -0.950 1.00 0.00 C ATOM 117 O LYS A 11 -9.750 1.810 -1.580 1.00 0.00 O ATOM 118 CB LYS A 11 -8.540 4.570 -1.130 1.00 0.00 C ATOM 119 CG LYS A 11 -7.420 5.550 -0.800 1.00 0.00 C ATOM 120 CD LYS A 11 -7.880 6.960 -0.500 1.00 0.00 C ATOM 121 CE LYS A 11 -8.360 7.710 -1.730 1.00 0.00 C ATOM 122 NZ LYS A 11 -9.340 8.600 -1.130 1.00 0.00 N ATOM 0 H LYS A 11 -7.392 3.664 -3.234 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.117 3.185 -0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.034 4.825 -2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.308 4.562 -0.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.867 5.172 0.060 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.724 5.580 -1.638 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.686 6.923 0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.059 7.513 -0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.555 8.253 -2.225 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.802 7.047 -2.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.718 9.240 -1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.116 8.039 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.888 9.158 -0.378 1.00 0.00 H new ATOM 127 N GLY A 12 -8.060 1.130 -0.210 1.00 0.00 N ATOM 128 CA GLY A 12 -8.650 -0.110 0.310 1.00 0.00 C ATOM 129 C GLY A 12 -8.380 -1.330 -0.600 1.00 0.00 C ATOM 130 O GLY A 12 -7.230 -1.770 -0.650 1.00 0.00 O ATOM 0 H GLY A 12 -7.082 1.248 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.249 -0.308 1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.726 0.024 0.421 1.00 0.00 H new ATOM 132 N PRO A 13 -9.410 -1.840 -1.290 1.00 0.00 N ATOM 133 CA PRO A 13 -9.420 -3.190 -1.880 1.00 0.00 C ATOM 134 C PRO A 13 -8.280 -3.540 -2.840 1.00 0.00 C ATOM 135 O PRO A 13 -8.360 -3.340 -4.050 1.00 0.00 O ATOM 136 CB PRO A 13 -10.790 -3.400 -2.540 1.00 0.00 C ATOM 137 CG PRO A 13 -11.550 -2.080 -2.410 1.00 0.00 C ATOM 138 CD PRO A 13 -10.690 -1.150 -1.560 1.00 0.00 C ATOM 0 HA PRO A 13 -9.243 -3.881 -1.056 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.676 -3.679 -3.588 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.334 -4.209 -2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.735 -1.644 -3.392 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.522 -2.239 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.514 -0.209 -2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.198 -0.907 -0.626 1.00 0.00 H new ATOM 139 N CYS A 14 -7.460 -4.450 -2.330 1.00 0.00 N ATOM 140 CA CYS A 14 -6.260 -4.910 -3.060 1.00 0.00 C ATOM 141 C CYS A 14 -6.410 -6.330 -3.620 1.00 0.00 C ATOM 142 O CYS A 14 -5.940 -7.330 -3.080 1.00 0.00 O ATOM 143 CB CYS A 14 -4.960 -4.680 -2.290 1.00 0.00 C ATOM 144 SG CYS A 14 -4.940 -5.220 -0.540 1.00 0.00 S ATOM 0 H CYS A 14 -7.593 -4.889 -1.419 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.178 -4.267 -3.936 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.156 -5.196 -2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.729 -3.615 -2.321 1.00 0.00 H new ATOM 146 N MET A 15 -7.130 -6.350 -4.740 1.00 0.00 N ATOM 147 CA MET A 15 -7.330 -7.550 -5.580 1.00 0.00 C ATOM 148 C MET A 15 -6.060 -8.030 -6.310 1.00 0.00 C ATOM 149 O MET A 15 -6.060 -9.070 -6.960 1.00 0.00 O ATOM 150 CB MET A 15 -8.460 -7.250 -6.570 1.00 0.00 C ATOM 151 CG MET A 15 -9.830 -7.500 -5.920 1.00 0.00 C ATOM 152 SD MET A 15 -10.120 -6.570 -4.370 1.00 0.00 S ATOM 153 CE MET A 15 -11.400 -7.560 -3.630 1.00 0.00 C ATOM 0 H MET A 15 -7.603 -5.523 -5.104 1.00 0.00 H new ATOM 0 HA MET A 15 -7.594 -8.379 -4.923 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.393 -6.214 -6.903 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.351 -7.877 -7.455 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.610 -7.240 -6.636 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.930 -8.565 -5.713 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.565 -7.233 -2.603 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.322 -7.447 -4.200 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.098 -8.607 -3.633 1.00 0.00 H new ATOM 155 N SER A 16 -5.000 -7.260 -6.120 1.00 0.00 N ATOM 156 CA SER A 16 -3.650 -7.500 -6.660 1.00 0.00 C ATOM 157 C SER A 16 -2.640 -6.740 -5.800 1.00 0.00 C ATOM 158 O SER A 16 -2.720 -5.520 -5.620 1.00 0.00 O ATOM 159 CB SER A 16 -3.550 -7.010 -8.110 1.00 0.00 C ATOM 160 OG SER A 16 -2.190 -7.040 -8.550 1.00 0.00 O ATOM 0 H SER A 16 -5.049 -6.408 -5.561 1.00 0.00 H new ATOM 0 HA SER A 16 -3.442 -8.570 -6.642 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.163 -7.638 -8.757 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.942 -5.996 -8.186 1.00 0.00 H new ATOM 0 HG SER A 16 -2.114 -6.577 -9.411 1.00 0.00 H new ATOM 163 N ASN A 17 -1.780 -7.530 -5.200 1.00 0.00 N ATOM 164 CA ASN A 17 -0.640 -7.050 -4.380 1.00 0.00 C ATOM 165 C ASN A 17 0.390 -6.230 -5.170 1.00 0.00 C ATOM 166 O ASN A 17 0.780 -5.140 -4.760 1.00 0.00 O ATOM 167 CB ASN A 17 0.030 -8.250 -3.700 1.00 0.00 C ATOM 168 CG ASN A 17 0.440 -9.390 -4.650 1.00 0.00 C ATOM 169 OD1 ASN A 17 0.350 -9.370 -5.870 1.00 0.00 O ATOM 170 ND2 ASN A 17 0.850 -10.490 -4.060 1.00 0.00 N ATOM 0 H ASN A 17 -1.835 -8.547 -5.256 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.046 -6.366 -3.634 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.917 -7.901 -3.172 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.651 -8.650 -2.949 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.088 -11.310 -4.618 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.931 -10.524 -3.044 1.00 0.00 H new ATOM 174 N LYS A 18 0.710 -6.720 -6.370 1.00 0.00 N ATOM 175 CA LYS A 18 1.670 -6.100 -7.280 1.00 0.00 C ATOM 176 C LYS A 18 1.240 -4.670 -7.660 1.00 0.00 C ATOM 177 O LYS A 18 2.000 -3.720 -7.490 1.00 0.00 O ATOM 178 CB LYS A 18 1.750 -6.980 -8.520 1.00 0.00 C ATOM 179 CG LYS A 18 2.980 -6.580 -9.310 1.00 0.00 C ATOM 180 CD LYS A 18 3.060 -7.350 -10.620 1.00 0.00 C ATOM 181 CE LYS A 18 4.370 -6.930 -11.270 1.00 0.00 C ATOM 182 NZ LYS A 18 4.160 -7.050 -12.710 1.00 0.00 N ATOM 0 H LYS A 18 0.299 -7.576 -6.742 1.00 0.00 H new ATOM 0 HA LYS A 18 2.644 -6.018 -6.797 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.806 -8.031 -8.237 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.853 -6.861 -9.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.953 -5.510 -9.514 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.875 -6.769 -8.717 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.039 -8.425 -10.443 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.212 -7.116 -11.263 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.631 -5.907 -10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.191 -7.567 -10.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.028 -6.774 -13.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.922 -8.035 -12.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.380 -6.427 -13.000 1.00 0.00 H new ATOM 187 N ASN A 19 -0.040 -4.550 -8.000 1.00 0.00 N ATOM 188 CA ASN A 19 -0.690 -3.260 -8.320 1.00 0.00 C ATOM 189 C ASN A 19 -0.710 -2.270 -7.160 1.00 0.00 C ATOM 190 O ASN A 19 -0.400 -1.090 -7.370 1.00 0.00 O ATOM 191 CB ASN A 19 -2.110 -3.490 -8.830 1.00 0.00 C ATOM 192 CG ASN A 19 -2.030 -4.050 -10.250 1.00 0.00 C ATOM 193 OD1 ASN A 19 -1.970 -5.240 -10.490 1.00 0.00 O ATOM 194 ND2 ASN A 19 -1.960 -3.150 -11.210 1.00 0.00 N ATOM 0 H ASN A 19 -0.672 -5.348 -8.065 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.078 -2.807 -9.100 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.639 -4.185 -8.178 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.671 -2.556 -8.822 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.853 -3.446 -12.180 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.013 -2.157 -10.983 1.00 0.00 H new ATOM 198 N CYS A 20 -0.950 -2.790 -5.960 1.00 0.00 N ATOM 199 CA CYS A 20 -0.900 -2.000 -4.710 1.00 0.00 C ATOM 200 C CYS A 20 0.500 -1.390 -4.510 1.00 0.00 C ATOM 201 O CYS A 20 0.620 -0.170 -4.420 1.00 0.00 O ATOM 202 CB CYS A 20 -1.340 -2.910 -3.550 1.00 0.00 C ATOM 203 SG CYS A 20 -1.030 -2.250 -1.870 1.00 0.00 S ATOM 0 H CYS A 20 -1.186 -3.772 -5.815 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.584 -1.153 -4.755 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.407 -3.109 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.826 -3.866 -3.646 1.00 0.00 H new ATOM 205 N ALA A 21 1.520 -2.220 -4.700 1.00 0.00 N ATOM 206 CA ALA A 21 2.930 -1.780 -4.740 1.00 0.00 C ATOM 207 C ALA A 21 3.230 -0.760 -5.860 1.00 0.00 C ATOM 208 O ALA A 21 3.750 0.320 -5.590 1.00 0.00 O ATOM 209 CB ALA A 21 3.840 -3.000 -4.870 1.00 0.00 C ATOM 0 H ALA A 21 1.402 -3.224 -4.832 1.00 0.00 H new ATOM 0 HA ALA A 21 3.126 -1.259 -3.803 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.880 -2.676 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.689 -3.659 -4.015 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.601 -3.536 -5.788 1.00 0.00 H new ATOM 211 N GLN A 22 2.790 -1.060 -7.080 1.00 0.00 N ATOM 212 CA GLN A 22 3.030 -0.200 -8.270 1.00 0.00 C ATOM 213 C GLN A 22 2.370 1.190 -8.220 1.00 0.00 C ATOM 214 O GLN A 22 3.030 2.190 -8.500 1.00 0.00 O ATOM 215 CB GLN A 22 2.620 -0.930 -9.550 1.00 0.00 C ATOM 216 CG GLN A 22 3.510 -2.150 -9.780 1.00 0.00 C ATOM 217 CD GLN A 22 3.200 -2.790 -11.130 1.00 0.00 C ATOM 218 OE1 GLN A 22 2.140 -3.460 -11.210 1.00 0.00 O ATOM 219 NE2 GLN A 22 4.000 -2.550 -12.060 1.00 0.00 N ATOM 0 H GLN A 22 2.255 -1.904 -7.287 1.00 0.00 H new ATOM 0 HA GLN A 22 4.103 -0.009 -8.264 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.578 -1.241 -9.480 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.694 -0.253 -10.401 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.559 -1.855 -9.743 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.355 -2.876 -8.982 1.00 0.00 H new ATOM 0 HE21 GLN A 22 4.835 -1.992 -11.883 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.818 -2.913 -12.996 1.00 0.00 H new ATOM 221 N VAL A 23 1.110 1.230 -7.790 1.00 0.00 N ATOM 222 CA VAL A 23 0.400 2.500 -7.510 1.00 0.00 C ATOM 223 C VAL A 23 1.150 3.290 -6.430 1.00 0.00 C ATOM 224 O VAL A 23 1.500 4.440 -6.660 1.00 0.00 O ATOM 225 CB VAL A 23 -1.070 2.240 -7.110 1.00 0.00 C ATOM 226 CG1 VAL A 23 -1.810 3.500 -6.610 1.00 0.00 C ATOM 227 CG2 VAL A 23 -1.840 1.680 -8.300 1.00 0.00 C ATOM 0 H VAL A 23 0.547 0.396 -7.624 1.00 0.00 H new ATOM 0 HA VAL A 23 0.380 3.100 -8.420 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.032 1.529 -6.285 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.836 3.240 -6.348 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.301 3.897 -5.732 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.817 4.254 -7.397 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.875 1.499 -8.011 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.812 2.396 -9.121 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.384 0.743 -8.620 1.00 0.00 H new ATOM 229 N CYS A 24 1.510 2.620 -5.340 1.00 0.00 N ATOM 230 CA CYS A 24 2.320 3.210 -4.270 1.00 0.00 C ATOM 231 C CYS A 24 3.680 3.770 -4.720 1.00 0.00 C ATOM 232 O CYS A 24 3.980 4.930 -4.420 1.00 0.00 O ATOM 233 CB CYS A 24 2.420 2.210 -3.120 1.00 0.00 C ATOM 234 SG CYS A 24 0.810 2.100 -2.260 1.00 0.00 S ATOM 0 H CYS A 24 1.249 1.649 -5.170 1.00 0.00 H new ATOM 0 HA CYS A 24 1.807 4.106 -3.922 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.708 1.230 -3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.196 2.521 -2.421 1.00 0.00 H new ATOM 236 N GLN A 25 4.340 3.070 -5.640 1.00 0.00 N ATOM 237 CA GLN A 25 5.600 3.550 -6.260 1.00 0.00 C ATOM 238 C GLN A 25 5.430 4.800 -7.130 1.00 0.00 C ATOM 239 O GLN A 25 6.290 5.680 -7.150 1.00 0.00 O ATOM 240 CB GLN A 25 6.250 2.420 -7.070 1.00 0.00 C ATOM 241 CG GLN A 25 6.840 1.380 -6.120 1.00 0.00 C ATOM 242 CD GLN A 25 7.280 0.130 -6.890 1.00 0.00 C ATOM 243 OE1 GLN A 25 8.450 0.130 -7.340 1.00 0.00 O ATOM 244 NE2 GLN A 25 6.430 -0.780 -7.010 1.00 0.00 N ATOM 0 H GLN A 25 4.031 2.161 -5.983 1.00 0.00 H new ATOM 0 HA GLN A 25 6.251 3.846 -5.437 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.510 1.954 -7.721 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.032 2.824 -7.714 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.692 1.806 -5.591 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.101 1.108 -5.367 1.00 0.00 H new ATOM 0 HE21 GLN A 25 5.503 -0.669 -6.599 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.664 -1.633 -7.519 1.00 0.00 H new ATOM 246 N GLN A 26 4.280 4.880 -7.800 1.00 0.00 N ATOM 247 CA GLN A 26 3.850 6.060 -8.570 1.00 0.00 C ATOM 248 C GLN A 26 3.340 7.200 -7.670 1.00 0.00 C ATOM 249 O GLN A 26 3.430 8.370 -8.030 1.00 0.00 O ATOM 250 CB GLN A 26 2.780 5.520 -9.540 1.00 0.00 C ATOM 251 CG GLN A 26 2.310 6.480 -10.630 1.00 0.00 C ATOM 252 CD GLN A 26 1.210 7.430 -10.130 1.00 0.00 C ATOM 253 OE1 GLN A 26 1.470 8.650 -10.120 1.00 0.00 O ATOM 254 NE2 GLN A 26 0.110 6.910 -9.830 1.00 0.00 N ATOM 0 H GLN A 26 3.605 4.116 -7.827 1.00 0.00 H new ATOM 0 HA GLN A 26 4.677 6.523 -9.109 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.174 4.624 -10.020 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.912 5.214 -8.956 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.158 7.064 -10.988 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.936 5.908 -11.479 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.003 5.897 -9.870 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.672 7.500 -9.546 1.00 0.00 H new ATOM 256 N GLU A 27 2.880 6.850 -6.460 1.00 0.00 N ATOM 257 CA GLU A 27 2.250 7.760 -5.490 1.00 0.00 C ATOM 258 C GLU A 27 3.250 8.490 -4.560 1.00 0.00 C ATOM 259 O GLU A 27 2.920 9.540 -4.020 1.00 0.00 O ATOM 260 CB GLU A 27 1.240 6.930 -4.690 1.00 0.00 C ATOM 261 CG GLU A 27 -0.100 7.650 -4.490 1.00 0.00 C ATOM 262 CD GLU A 27 -0.300 8.200 -3.080 1.00 0.00 C ATOM 263 OE1 GLU A 27 -0.340 7.490 -2.080 1.00 0.00 O ATOM 264 OE2 GLU A 27 -0.500 9.500 -2.990 1.00 0.00 O ATOM 0 H GLU A 27 2.938 5.891 -6.117 1.00 0.00 H new ATOM 0 HA GLU A 27 1.763 8.569 -6.034 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.066 5.985 -5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.666 6.689 -3.716 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.171 8.471 -5.203 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.911 6.958 -4.719 1.00 0.00 H new ATOM 266 N GLY A 28 4.430 7.890 -4.370 1.00 0.00 N ATOM 267 CA GLY A 28 5.530 8.440 -3.550 1.00 0.00 C ATOM 268 C GLY A 28 5.920 7.570 -2.350 1.00 0.00 C ATOM 269 O GLY A 28 6.560 8.040 -1.400 1.00 0.00 O ATOM 0 H GLY A 28 4.658 6.988 -4.789 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.406 8.577 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.240 9.427 -3.189 1.00 0.00 H new ATOM 271 N TRP A 29 5.570 6.290 -2.450 1.00 0.00 N ATOM 272 CA TRP A 29 5.880 5.230 -1.470 1.00 0.00 C ATOM 273 C TRP A 29 6.930 4.290 -2.080 1.00 0.00 C ATOM 274 O TRP A 29 6.800 3.870 -3.230 1.00 0.00 O ATOM 275 CB TRP A 29 4.630 4.390 -1.200 1.00 0.00 C ATOM 276 CG TRP A 29 3.470 5.190 -0.590 1.00 0.00 C ATOM 277 CD1 TRP A 29 2.620 5.990 -1.230 1.00 0.00 C ATOM 278 CD2 TRP A 29 3.230 5.340 0.760 1.00 0.00 C ATOM 279 NE1 TRP A 29 1.890 6.680 -0.360 1.00 0.00 N ATOM 280 CE2 TRP A 29 2.230 6.320 0.880 1.00 0.00 C ATOM 281 CE3 TRP A 29 3.820 4.760 1.900 1.00 0.00 C ATOM 282 CZ2 TRP A 29 1.810 6.760 2.150 1.00 0.00 C ATOM 283 CZ3 TRP A 29 3.410 5.210 3.170 1.00 0.00 C ATOM 284 CH2 TRP A 29 2.410 6.200 3.300 1.00 0.00 C ATOM 0 H TRP A 29 5.039 5.939 -3.247 1.00 0.00 H new ATOM 0 HA TRP A 29 6.237 5.691 -0.549 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.297 3.939 -2.135 1.00 0.00 H new ATOM 0 HB3 TRP A 29 4.890 3.573 -0.527 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.536 6.067 -2.304 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.183 7.374 -0.601 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.569 3.988 1.802 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.042 7.513 2.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 3.866 4.793 4.056 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.103 6.530 4.282 1.00 0.00 H new ATOM 287 N GLY A 30 7.770 3.760 -1.200 1.00 0.00 N ATOM 288 CA GLY A 30 8.870 2.850 -1.570 1.00 0.00 C ATOM 289 C GLY A 30 8.480 1.370 -1.710 1.00 0.00 C ATOM 290 O GLY A 30 9.350 0.500 -1.700 1.00 0.00 O ATOM 0 H GLY A 30 7.715 3.945 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.296 3.187 -2.515 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.656 2.932 -0.819 1.00 0.00 H new ATOM 292 N GLY A 31 7.190 1.100 -1.930 1.00 0.00 N ATOM 293 CA GLY A 31 6.660 -0.270 -2.100 1.00 0.00 C ATOM 294 C GLY A 31 5.310 -0.460 -1.390 1.00 0.00 C ATOM 295 O GLY A 31 4.730 0.480 -0.840 1.00 0.00 O ATOM 0 H GLY A 31 6.475 1.824 -1.997 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.544 -0.484 -3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.380 -0.988 -1.707 1.00 0.00 H new ATOM 297 N GLY A 32 4.840 -1.710 -1.420 1.00 0.00 N ATOM 298 CA GLY A 32 3.630 -2.090 -0.690 1.00 0.00 C ATOM 299 C GLY A 32 3.180 -3.530 -0.920 1.00 0.00 C ATOM 300 O GLY A 32 3.740 -4.280 -1.720 1.00 0.00 O ATOM 0 H GLY A 32 5.277 -2.472 -1.939 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.802 -1.942 0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.821 -1.419 -0.978 1.00 0.00 H new ATOM 302 N ASN A 33 2.200 -3.880 -0.100 1.00 0.00 N ATOM 303 CA ASN A 33 1.600 -5.220 -0.060 1.00 0.00 C ATOM 304 C ASN A 33 0.090 -5.150 0.210 1.00 0.00 C ATOM 305 O ASN A 33 -0.450 -4.120 0.620 1.00 0.00 O ATOM 306 CB ASN A 33 2.310 -6.060 1.010 1.00 0.00 C ATOM 307 CG ASN A 33 2.140 -5.510 2.440 1.00 0.00 C ATOM 308 OD1 ASN A 33 1.050 -5.470 2.990 1.00 0.00 O ATOM 309 ND2 ASN A 33 3.210 -5.030 3.030 1.00 0.00 N ATOM 0 H ASN A 33 1.787 -3.233 0.572 1.00 0.00 H new ATOM 0 HA ASN A 33 1.729 -5.693 -1.034 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.926 -7.079 0.974 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.373 -6.111 0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.138 -4.617 3.960 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.114 -5.070 2.559 1.00 0.00 H new ATOM 313 N CYS A 34 -0.540 -6.280 -0.060 1.00 0.00 N ATOM 314 CA CYS A 34 -1.920 -6.550 0.360 1.00 0.00 C ATOM 315 C CYS A 34 -1.810 -7.460 1.590 1.00 0.00 C ATOM 316 O CYS A 34 -1.310 -8.590 1.520 1.00 0.00 O ATOM 317 CB CYS A 34 -2.670 -7.240 -0.780 1.00 0.00 C ATOM 318 SG CYS A 34 -4.480 -7.210 -0.560 1.00 0.00 S ATOM 0 H CYS A 34 -0.113 -7.046 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.471 -5.641 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.416 -6.754 -1.722 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.335 -8.275 -0.854 1.00 0.00 H new ATOM 320 N ASP A 35 -2.160 -6.880 2.730 1.00 0.00 N ATOM 321 CA ASP A 35 -1.880 -7.450 4.050 1.00 0.00 C ATOM 322 C ASP A 35 -3.110 -8.120 4.680 1.00 0.00 C ATOM 323 O ASP A 35 -4.120 -7.460 4.920 1.00 0.00 O ATOM 324 CB ASP A 35 -1.310 -6.310 4.900 1.00 0.00 C ATOM 325 CG ASP A 35 -1.020 -6.660 6.360 1.00 0.00 C ATOM 326 OD1 ASP A 35 -0.040 -7.380 6.610 1.00 0.00 O ATOM 327 OD2 ASP A 35 -1.830 -6.200 7.200 1.00 0.00 O ATOM 0 H ASP A 35 -2.653 -5.988 2.769 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.157 -8.263 3.976 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.386 -5.962 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.012 -5.477 4.877 1.00 0.00 H new ATOM 329 N GLY A 36 -3.010 -9.440 4.820 1.00 0.00 N ATOM 330 CA GLY A 36 -4.000 -10.290 5.520 1.00 0.00 C ATOM 331 C GLY A 36 -5.280 -10.540 4.700 1.00 0.00 C ATOM 332 O GLY A 36 -5.290 -11.480 3.910 1.00 0.00 O ATOM 0 H GLY A 36 -2.224 -9.971 4.445 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.539 -11.248 5.762 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.269 -9.818 6.465 1.00 0.00 H new ATOM 334 N PRO A 37 -6.370 -9.810 4.980 1.00 0.00 N ATOM 335 CA PRO A 37 -7.550 -9.800 4.080 1.00 0.00 C ATOM 336 C PRO A 37 -7.240 -8.950 2.850 1.00 0.00 C ATOM 337 O PRO A 37 -6.620 -7.890 2.950 1.00 0.00 O ATOM 338 CB PRO A 37 -8.710 -9.200 4.880 1.00 0.00 C ATOM 339 CG PRO A 37 -8.150 -8.780 6.240 1.00 0.00 C ATOM 340 CD PRO A 37 -6.670 -9.170 6.270 1.00 0.00 C ATOM 0 HA PRO A 37 -7.806 -10.802 3.736 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.135 -8.343 4.358 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.511 -9.929 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.266 -7.706 6.387 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -8.693 -9.273 7.047 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.042 -8.292 6.420 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.467 -9.852 7.096 1.00 0.00 H new ATOM 341 N PHE A 38 -7.850 -9.320 1.730 1.00 0.00 N ATOM 342 CA PHE A 38 -7.640 -8.630 0.430 1.00 0.00 C ATOM 343 C PHE A 38 -8.470 -7.350 0.230 1.00 0.00 C ATOM 344 O PHE A 38 -8.910 -6.990 -0.860 1.00 0.00 O ATOM 345 CB PHE A 38 -7.680 -9.620 -0.750 1.00 0.00 C ATOM 346 CG PHE A 38 -8.830 -10.630 -0.710 1.00 0.00 C ATOM 347 CD1 PHE A 38 -10.050 -10.330 -1.350 1.00 0.00 C ATOM 348 CD2 PHE A 38 -8.620 -11.890 -0.100 1.00 0.00 C ATOM 349 CE1 PHE A 38 -11.080 -11.290 -1.360 1.00 0.00 C ATOM 350 CE2 PHE A 38 -9.650 -12.850 -0.110 1.00 0.00 C ATOM 351 CZ PHE A 38 -10.870 -12.550 -0.740 1.00 0.00 C ATOM 0 H PHE A 38 -8.504 -10.101 1.681 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.624 -8.235 0.461 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.747 -9.053 -1.678 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.737 -10.167 -0.778 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -10.193 -9.372 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.674 -12.114 0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.024 -11.069 -1.836 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.504 -13.810 0.363 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.659 -13.288 -0.753 1.00 0.00 H new ATOM 353 N ARG A 39 -8.450 -6.580 1.310 1.00 0.00 N ATOM 354 CA ARG A 39 -9.090 -5.260 1.440 1.00 0.00 C ATOM 355 C ARG A 39 -8.170 -4.080 1.750 1.00 0.00 C ATOM 356 O ARG A 39 -8.600 -2.940 1.600 1.00 0.00 O ATOM 357 CB ARG A 39 -10.180 -5.250 2.510 1.00 0.00 C ATOM 358 CG ARG A 39 -11.560 -5.120 1.860 1.00 0.00 C ATOM 359 CD ARG A 39 -11.990 -6.440 1.230 1.00 0.00 C ATOM 360 NE ARG A 39 -12.190 -7.390 2.330 1.00 0.00 N ATOM 361 CZ ARG A 39 -12.850 -8.540 2.280 1.00 0.00 C ATOM 362 NH1 ARG A 39 -13.150 -9.120 1.120 1.00 0.00 N ATOM 363 NH2 ARG A 39 -12.990 -9.240 3.390 1.00 0.00 N ATOM 0 H ARG A 39 -7.968 -6.864 2.163 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.488 -5.115 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.132 -6.167 3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.015 -4.422 3.199 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.291 -4.814 2.608 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.536 -4.340 1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -12.908 -6.314 0.657 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.230 -6.804 0.538 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.778 -7.140 3.229 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.872 -8.680 0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.658 -10.004 1.108 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.594 -8.894 4.264 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.494 -10.127 3.374 1.00 0.00 H new ATOM 370 N ARG A 40 -7.040 -4.330 2.400 1.00 0.00 N ATOM 371 CA ARG A 40 -6.110 -3.250 2.760 1.00 0.00 C ATOM 372 C ARG A 40 -4.740 -3.370 2.120 1.00 0.00 C ATOM 373 O ARG A 40 -3.980 -4.330 2.290 1.00 0.00 O ATOM 374 CB ARG A 40 -5.920 -3.090 4.270 1.00 0.00 C ATOM 375 CG ARG A 40 -5.840 -4.420 5.010 1.00 0.00 C ATOM 376 CD ARG A 40 -7.180 -4.680 5.700 1.00 0.00 C ATOM 377 NE ARG A 40 -7.170 -3.790 6.870 1.00 0.00 N ATOM 378 CZ ARG A 40 -8.120 -2.960 7.290 1.00 0.00 C ATOM 379 NH1 ARG A 40 -9.160 -2.590 6.550 1.00 0.00 N ATOM 380 NH2 ARG A 40 -7.900 -2.310 8.420 1.00 0.00 N ATOM 0 H ARG A 40 -6.741 -5.261 2.690 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.603 -2.364 2.360 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.008 -2.522 4.457 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.747 -2.506 4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.611 -5.227 4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.035 -4.396 5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.017 -4.457 5.039 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.278 -5.724 5.996 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.321 -3.812 7.435 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.263 -2.947 5.600 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.855 -1.949 6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.029 -2.456 8.931 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.601 -1.663 8.781 1.00 0.00 H new ATOM 387 N CYS A 41 -4.500 -2.290 1.400 1.00 0.00 N ATOM 388 CA CYS A 41 -3.240 -2.000 0.690 1.00 0.00 C ATOM 389 C CYS A 41 -2.320 -1.190 1.610 1.00 0.00 C ATOM 390 O CYS A 41 -2.450 0.030 1.730 1.00 0.00 O ATOM 391 CB CYS A 41 -3.650 -1.270 -0.590 1.00 0.00 C ATOM 392 SG CYS A 41 -2.270 -0.660 -1.630 1.00 0.00 S ATOM 0 H CYS A 41 -5.196 -1.554 1.281 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.667 -2.888 0.421 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.264 -1.942 -1.190 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.279 -0.422 -0.318 1.00 0.00 H new ATOM 394 N LYS A 42 -1.470 -1.920 2.330 1.00 0.00 N ATOM 395 CA LYS A 42 -0.490 -1.310 3.250 1.00 0.00 C ATOM 396 C LYS A 42 0.830 -1.050 2.530 1.00 0.00 C ATOM 397 O LYS A 42 1.500 -1.960 2.020 1.00 0.00 O ATOM 398 CB LYS A 42 -0.260 -2.170 4.490 1.00 0.00 C ATOM 399 CG LYS A 42 -1.400 -1.940 5.480 1.00 0.00 C ATOM 400 CD LYS A 42 -1.230 -2.780 6.740 1.00 0.00 C ATOM 401 CE LYS A 42 -2.280 -2.400 7.780 1.00 0.00 C ATOM 402 NZ LYS A 42 -2.230 -3.360 8.900 1.00 0.00 N ATOM 0 H LYS A 42 -1.434 -2.939 2.299 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.905 -0.359 3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.210 -3.223 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.695 -1.916 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.441 -0.885 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.350 -2.185 5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.319 -3.838 6.494 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.232 -2.632 7.151 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.098 -1.389 8.145 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.272 -2.402 7.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.126 -3.326 9.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.084 -4.320 8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.445 -3.112 9.535 1.00 0.00 H new ATOM 407 N CYS A 43 1.110 0.240 2.410 1.00 0.00 N ATOM 408 CA CYS A 43 2.280 0.730 1.680 1.00 0.00 C ATOM 409 C CYS A 43 3.370 1.300 2.590 1.00 0.00 C ATOM 410 O CYS A 43 3.100 1.900 3.630 1.00 0.00 O ATOM 411 CB CYS A 43 1.840 1.690 0.570 1.00 0.00 C ATOM 412 SG CYS A 43 1.100 0.720 -0.800 1.00 0.00 S ATOM 0 H CYS A 43 0.535 0.979 2.814 1.00 0.00 H new ATOM 0 HA CYS A 43 2.762 -0.125 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.116 2.407 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.694 2.263 0.207 1.00 0.00 H new ATOM 414 N ILE A 44 4.580 0.980 2.170 1.00 0.00 N ATOM 415 CA ILE A 44 5.810 1.250 2.940 1.00 0.00 C ATOM 416 C ILE A 44 6.650 2.420 2.430 1.00 0.00 C ATOM 417 O ILE A 44 6.980 2.530 1.250 1.00 0.00 O ATOM 418 CB ILE A 44 6.730 0.020 3.080 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.850 -0.790 1.780 1.00 0.00 C ATOM 420 CG2 ILE A 44 6.250 -0.830 4.260 1.00 0.00 C ATOM 421 CD1 ILE A 44 8.180 -1.530 1.670 1.00 0.00 C ATOM 0 H ILE A 44 4.753 0.520 1.276 1.00 0.00 H new ATOM 0 HA ILE A 44 5.410 1.524 3.916 1.00 0.00 H new ATOM 0 HB ILE A 44 7.743 0.367 3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 44 6.033 -1.509 1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.740 -0.120 0.927 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.895 -1.702 4.366 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.287 -0.238 5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.226 -1.156 4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 44 8.211 -2.086 0.733 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.999 -0.811 1.693 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.281 -2.222 2.506 1.00 0.00 H new ATOM 423 N ARG A 45 7.150 3.140 3.420 1.00 0.00 N ATOM 424 CA ARG A 45 7.990 4.330 3.240 1.00 0.00 C ATOM 425 C ARG A 45 8.860 4.520 4.490 1.00 0.00 C ATOM 426 O ARG A 45 8.420 4.300 5.620 1.00 0.00 O ATOM 427 CB ARG A 45 7.080 5.540 3.070 1.00 0.00 C ATOM 428 CG ARG A 45 7.740 6.660 2.280 1.00 0.00 C ATOM 429 CD ARG A 45 6.800 7.860 2.180 1.00 0.00 C ATOM 430 NE ARG A 45 7.450 8.910 1.370 1.00 0.00 N ATOM 431 CZ ARG A 45 8.080 9.990 1.830 1.00 0.00 C ATOM 432 NH1 ARG A 45 8.180 10.270 3.130 1.00 0.00 N ATOM 433 NH2 ARG A 45 8.630 10.840 0.980 1.00 0.00 N ATOM 0 H ARG A 45 6.983 2.914 4.400 1.00 0.00 H new ATOM 0 HA ARG A 45 8.629 4.216 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.165 5.234 2.564 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.791 5.914 4.052 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.670 6.957 2.764 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.999 6.307 1.282 1.00 0.00 H new ATOM 0 HD2 ARG A 45 5.856 7.562 1.724 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.568 8.241 3.175 1.00 0.00 H new ATOM 0 HE ARG A 45 7.413 8.797 0.357 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.764 9.644 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.673 11.110 3.434 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.571 10.668 -0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.113 11.668 1.328 1.00 0.00 H new ATOM 440 N GLN A 46 10.110 4.870 4.230 1.00 0.00 N ATOM 441 CA GLN A 46 11.080 5.200 5.300 1.00 0.00 C ATOM 442 C GLN A 46 10.990 6.700 5.590 1.00 0.00 C ATOM 443 O GLN A 46 11.370 7.550 4.790 1.00 0.00 O ATOM 444 CB GLN A 46 12.500 4.780 4.920 1.00 0.00 C ATOM 445 CG GLN A 46 12.670 3.260 4.710 1.00 0.00 C ATOM 446 CD GLN A 46 12.370 2.420 5.950 1.00 0.00 C ATOM 447 OE1 GLN A 46 13.160 2.510 6.920 1.00 0.00 O ATOM 448 NE2 GLN A 46 11.360 1.680 5.900 1.00 0.00 N ATOM 0 H GLN A 46 10.492 4.937 3.287 1.00 0.00 H new ATOM 0 HA GLN A 46 10.831 4.642 6.203 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.788 5.297 4.005 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.186 5.108 5.701 1.00 0.00 H new ATOM 0 HG2 GLN A 46 12.013 2.941 3.901 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.692 3.061 4.388 1.00 0.00 H new ATOM 0 HE21 GLN A 46 10.774 1.673 5.066 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.124 1.084 6.694 1.00 0.00 H new ATOM 450 N CYS A 47 10.250 6.960 6.660 1.00 0.00 N ATOM 451 CA CYS A 47 9.860 8.310 7.110 1.00 0.00 C ATOM 452 C CYS A 47 10.740 8.970 8.190 1.00 0.00 C ATOM 453 O CYS A 47 11.560 8.250 8.800 1.00 0.00 O ATOM 454 CB CYS A 47 8.410 8.230 7.560 1.00 0.00 C ATOM 455 SG CYS A 47 7.270 8.270 6.130 1.00 0.00 S ATOM 456 OXT CYS A 47 10.570 10.190 8.380 1.00 0.00 O ATOM 0 H CYS A 47 9.889 6.222 7.264 1.00 0.00 H new ATOM 0 HA CYS A 47 10.006 8.974 6.258 1.00 0.00 H new ATOM 0 HB2 CYS A 47 8.253 7.313 8.128 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.188 9.061 8.229 1.00 0.00 H new