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 -88:sc= 0.711 USER MOD Set 1.2: A 19 ASN : amide:sc= 0.33 K(o=0.18,f=-3.9) USER MOD Set 1.3: A 22 GLN :FLIP amide:sc= -0.864 F(o=-4!,f=0.18) USER MOD Single : A 7 SER OG : rot 33:sc= 1.43 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= -0.0299 (180deg=-0.385) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.77 X(o=-1.8,f=-1.7!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 26 GLN : amide:sc=-0.00446 X(o=-0.0045,f=-0.006) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.921 F(o=-4.9!,f=-0.92) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 16 N ILE A 2 8.510 3.950 10.230 1.00 0.00 N ATOM 17 CA ILE A 2 8.060 3.610 8.870 1.00 0.00 C ATOM 18 C ILE A 2 6.640 4.160 8.730 1.00 0.00 C ATOM 19 O ILE A 2 5.790 3.980 9.600 1.00 0.00 O ATOM 20 CB ILE A 2 8.090 2.080 8.630 1.00 0.00 C ATOM 21 CG1 ILE A 2 9.450 1.420 8.980 1.00 0.00 C ATOM 22 CG2 ILE A 2 7.630 1.690 7.210 1.00 0.00 C ATOM 23 CD1 ILE A 2 10.690 1.980 8.260 1.00 0.00 C ATOM 0 HA ILE A 2 8.724 4.047 8.125 1.00 0.00 H new ATOM 0 HB ILE A 2 7.362 1.677 9.334 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.608 1.513 10.054 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.379 0.355 8.759 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.672 0.606 7.099 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.607 2.032 7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.286 2.156 6.474 1.00 0.00 H new ATOM 0 HD11 ILE A 2 11.577 1.438 8.588 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.570 1.861 7.183 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.802 3.038 8.498 1.00 0.00 H new ATOM 25 N CYS A 3 6.420 4.850 7.620 1.00 0.00 N ATOM 26 CA CYS A 3 5.060 5.220 7.180 1.00 0.00 C ATOM 27 C CYS A 3 4.470 4.020 6.440 1.00 0.00 C ATOM 28 O CYS A 3 4.970 3.610 5.400 1.00 0.00 O ATOM 29 CB CYS A 3 5.080 6.430 6.240 1.00 0.00 C ATOM 30 SG CYS A 3 5.460 8.040 7.020 1.00 0.00 S ATOM 0 H CYS A 3 7.162 5.171 6.998 1.00 0.00 H new ATOM 0 HA CYS A 3 4.463 5.488 8.051 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.815 6.245 5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.107 6.504 5.754 1.00 0.00 H new ATOM 32 N ARG A 4 3.680 3.290 7.220 1.00 0.00 N ATOM 33 CA ARG A 4 2.920 2.120 6.740 1.00 0.00 C ATOM 34 C ARG A 4 1.430 2.450 6.560 1.00 0.00 C ATOM 35 O ARG A 4 0.520 1.720 6.970 1.00 0.00 O ATOM 36 CB ARG A 4 3.150 0.960 7.720 1.00 0.00 C ATOM 37 CG ARG A 4 3.920 -0.200 7.070 1.00 0.00 C ATOM 38 CD ARG A 4 3.100 -0.940 6.000 1.00 0.00 C ATOM 39 NE ARG A 4 1.870 -1.520 6.570 1.00 0.00 N ATOM 40 CZ ARG A 4 1.720 -2.730 7.100 1.00 0.00 C ATOM 41 NH1 ARG A 4 2.720 -3.590 7.250 1.00 0.00 N ATOM 42 NH2 ARG A 4 0.500 -3.180 7.330 1.00 0.00 N ATOM 0 H ARG A 4 3.542 3.487 8.211 1.00 0.00 H new ATOM 0 HA ARG A 4 3.276 1.825 5.753 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.704 1.322 8.586 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.189 0.598 8.085 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.834 0.186 6.618 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.221 -0.907 7.843 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.840 -0.250 5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.706 -1.731 5.558 1.00 0.00 H new ATOM 0 HE ARG A 4 1.041 -0.926 6.556 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.661 -3.335 6.952 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.547 -4.506 7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.308 -2.602 7.101 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.366 -4.106 7.736 1.00 0.00 H new ATOM 49 N ARG A 5 1.220 3.440 5.700 1.00 0.00 N ATOM 50 CA ARG A 5 -0.080 4.100 5.520 1.00 0.00 C ATOM 51 C ARG A 5 -0.760 3.700 4.210 1.00 0.00 C ATOM 52 O ARG A 5 -0.100 3.320 3.230 1.00 0.00 O ATOM 53 CB ARG A 5 0.070 5.620 5.550 1.00 0.00 C ATOM 54 CG ARG A 5 0.530 6.150 6.910 1.00 0.00 C ATOM 55 CD ARG A 5 0.990 7.600 6.800 1.00 0.00 C ATOM 56 NE ARG A 5 1.630 7.950 8.080 1.00 0.00 N ATOM 57 CZ ARG A 5 2.370 9.030 8.340 1.00 0.00 C ATOM 58 NH1 ARG A 5 2.290 10.150 7.650 1.00 0.00 N ATOM 59 NH2 ARG A 5 2.970 9.140 9.510 1.00 0.00 N ATOM 0 H ARG A 5 1.953 3.816 5.098 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.705 3.770 6.350 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.787 5.924 4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.884 6.079 5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.286 6.076 7.629 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.345 5.533 7.289 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.691 7.720 5.974 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.145 8.258 6.599 1.00 0.00 H new ATOM 0 HE ARG A 5 1.493 7.296 8.851 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.636 10.223 6.871 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.882 10.944 7.896 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.866 8.403 10.208 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.537 9.962 9.717 1.00 0.00 H new ATOM 66 N ARG A 6 -2.090 3.780 4.240 1.00 0.00 N ATOM 67 CA ARG A 6 -2.940 3.550 3.050 1.00 0.00 C ATOM 68 C ARG A 6 -2.530 4.450 1.870 1.00 0.00 C ATOM 69 O ARG A 6 -2.250 5.630 2.030 1.00 0.00 O ATOM 70 CB ARG A 6 -4.410 3.800 3.380 1.00 0.00 C ATOM 71 CG ARG A 6 -5.060 2.670 4.190 1.00 0.00 C ATOM 72 CD ARG A 6 -5.220 2.990 5.680 1.00 0.00 C ATOM 73 NE ARG A 6 -3.990 2.700 6.440 1.00 0.00 N ATOM 74 CZ ARG A 6 -3.340 3.520 7.250 1.00 0.00 C ATOM 75 NH1 ARG A 6 -3.630 4.810 7.370 1.00 0.00 N ATOM 76 NH2 ARG A 6 -2.270 3.070 7.890 1.00 0.00 N ATOM 0 H ARG A 6 -2.617 4.005 5.084 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.799 2.509 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.494 4.732 3.940 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.964 3.935 2.451 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.041 2.451 3.768 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.458 1.767 4.084 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.481 4.042 5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.046 2.408 6.090 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.597 1.765 6.329 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.388 5.215 6.821 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.095 5.396 8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.961 2.107 7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.755 3.686 8.519 1.00 0.00 H new ATOM 83 N SER A 7 -2.530 3.840 0.680 1.00 0.00 N ATOM 84 CA SER A 7 -2.150 4.510 -0.580 1.00 0.00 C ATOM 85 C SER A 7 -3.130 5.630 -0.960 1.00 0.00 C ATOM 86 O SER A 7 -4.320 5.400 -1.170 1.00 0.00 O ATOM 87 CB SER A 7 -2.060 3.500 -1.720 1.00 0.00 C ATOM 88 OG SER A 7 -1.820 4.140 -2.990 1.00 0.00 O ATOM 0 H SER A 7 -2.794 2.862 0.557 1.00 0.00 H new ATOM 0 HA SER A 7 -1.172 4.962 -0.415 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.258 2.791 -1.514 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.986 2.928 -1.772 1.00 0.00 H new ATOM 0 HG SER A 7 -1.270 4.940 -2.854 1.00 0.00 H new ATOM 91 N ALA A 8 -2.570 6.830 -1.050 1.00 0.00 N ATOM 92 CA ALA A 8 -3.250 8.020 -1.590 1.00 0.00 C ATOM 93 C ALA A 8 -3.260 7.920 -3.130 1.00 0.00 C ATOM 94 O ALA A 8 -2.510 8.570 -3.870 1.00 0.00 O ATOM 95 CB ALA A 8 -2.560 9.300 -1.090 1.00 0.00 C ATOM 0 H ALA A 8 -1.614 7.016 -0.747 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.281 8.066 -1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.072 10.172 -1.496 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.597 9.332 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.520 9.305 -1.418 1.00 0.00 H new ATOM 97 N GLY A 9 -4.100 6.990 -3.550 1.00 0.00 N ATOM 98 CA GLY A 9 -4.200 6.490 -4.930 1.00 0.00 C ATOM 99 C GLY A 9 -4.980 5.180 -4.950 1.00 0.00 C ATOM 100 O GLY A 9 -6.160 5.170 -5.300 1.00 0.00 O ATOM 0 H GLY A 9 -4.763 6.537 -2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.696 7.229 -5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.203 6.337 -5.344 1.00 0.00 H new ATOM 102 N PHE A 10 -4.360 4.140 -4.400 1.00 0.00 N ATOM 103 CA PHE A 10 -5.000 2.810 -4.360 1.00 0.00 C ATOM 104 C PHE A 10 -5.840 2.670 -3.080 1.00 0.00 C ATOM 105 O PHE A 10 -5.480 2.030 -2.090 1.00 0.00 O ATOM 106 CB PHE A 10 -3.930 1.720 -4.490 1.00 0.00 C ATOM 107 CG PHE A 10 -4.480 0.430 -5.100 1.00 0.00 C ATOM 108 CD1 PHE A 10 -5.500 0.470 -6.090 1.00 0.00 C ATOM 109 CD2 PHE A 10 -3.800 -0.780 -4.820 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.830 -0.700 -6.800 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.130 -1.940 -5.540 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.140 -1.890 -6.520 1.00 0.00 C ATOM 0 H PHE A 10 -3.431 4.180 -3.980 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.683 2.695 -5.201 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.112 2.090 -5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.514 1.504 -3.506 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.019 1.394 -6.296 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.034 -0.811 -4.059 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.605 -0.682 -7.552 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.611 -2.867 -5.343 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.389 -2.787 -7.068 1.00 0.00 H new ATOM 114 N LYS A 11 -6.940 3.420 -3.130 1.00 0.00 N ATOM 115 CA LYS A 11 -7.910 3.520 -2.020 1.00 0.00 C ATOM 116 C LYS A 11 -8.910 2.370 -2.030 1.00 0.00 C ATOM 117 O LYS A 11 -9.900 2.360 -2.750 1.00 0.00 O ATOM 118 CB LYS A 11 -8.630 4.870 -2.050 1.00 0.00 C ATOM 119 CG LYS A 11 -7.680 5.980 -1.590 1.00 0.00 C ATOM 120 CD LYS A 11 -8.400 7.330 -1.530 1.00 0.00 C ATOM 121 CE LYS A 11 -7.460 8.440 -1.080 1.00 0.00 C ATOM 122 NZ LYS A 11 -6.990 8.170 0.290 1.00 0.00 N ATOM 0 H LYS A 11 -7.192 3.982 -3.943 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.347 3.448 -1.089 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.986 5.079 -3.059 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.506 4.839 -1.403 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.278 5.735 -0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.834 6.045 -2.274 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.807 7.571 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.244 7.264 -0.843 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.610 8.507 -1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.973 9.401 -1.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.595 9.041 0.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.787 7.844 0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.255 7.434 0.266 1.00 0.00 H new ATOM 127 N GLY A 12 -8.530 1.350 -1.250 1.00 0.00 N ATOM 128 CA GLY A 12 -9.350 0.150 -1.040 1.00 0.00 C ATOM 129 C GLY A 12 -8.840 -1.100 -1.800 1.00 0.00 C ATOM 130 O GLY A 12 -7.780 -1.610 -1.440 1.00 0.00 O ATOM 0 H GLY A 12 -7.643 1.334 -0.746 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.383 -0.074 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.372 0.361 -1.353 1.00 0.00 H new ATOM 132 N PRO A 13 -9.580 -1.550 -2.830 1.00 0.00 N ATOM 133 CA PRO A 13 -9.440 -2.890 -3.430 1.00 0.00 C ATOM 134 C PRO A 13 -8.080 -3.220 -4.070 1.00 0.00 C ATOM 135 O PRO A 13 -7.810 -2.960 -5.240 1.00 0.00 O ATOM 136 CB PRO A 13 -10.620 -3.030 -4.390 1.00 0.00 C ATOM 137 CG PRO A 13 -10.900 -1.590 -4.820 1.00 0.00 C ATOM 138 CD PRO A 13 -10.610 -0.770 -3.570 1.00 0.00 C ATOM 0 HA PRO A 13 -9.460 -3.639 -2.638 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.372 -3.663 -5.242 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.485 -3.479 -3.901 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.262 -1.290 -5.651 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -11.932 -1.465 -5.149 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.244 0.224 -3.826 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.509 -0.634 -2.969 1.00 0.00 H new ATOM 139 N CYS A 14 -7.360 -4.010 -3.300 1.00 0.00 N ATOM 140 CA CYS A 14 -6.040 -4.590 -3.630 1.00 0.00 C ATOM 141 C CYS A 14 -6.150 -6.110 -3.780 1.00 0.00 C ATOM 142 O CYS A 14 -6.430 -6.850 -2.850 1.00 0.00 O ATOM 143 CB CYS A 14 -4.990 -4.180 -2.590 1.00 0.00 C ATOM 144 SG CYS A 14 -5.370 -4.460 -0.810 1.00 0.00 S ATOM 0 H CYS A 14 -7.682 -4.290 -2.374 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.706 -4.192 -4.589 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.067 -4.713 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.787 -3.117 -2.724 1.00 0.00 H new ATOM 146 N MET A 15 -6.180 -6.490 -5.050 1.00 0.00 N ATOM 147 CA MET A 15 -6.320 -7.900 -5.480 1.00 0.00 C ATOM 148 C MET A 15 -5.110 -8.800 -5.190 1.00 0.00 C ATOM 149 O MET A 15 -5.190 -10.020 -5.220 1.00 0.00 O ATOM 150 CB MET A 15 -6.720 -7.870 -6.960 1.00 0.00 C ATOM 151 CG MET A 15 -8.230 -7.650 -7.160 1.00 0.00 C ATOM 152 SD MET A 15 -9.000 -6.210 -6.330 1.00 0.00 S ATOM 153 CE MET A 15 -10.080 -7.050 -5.190 1.00 0.00 C ATOM 0 H MET A 15 -6.108 -5.833 -5.827 1.00 0.00 H new ATOM 0 HA MET A 15 -7.092 -8.379 -4.877 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.171 -7.075 -7.465 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.428 -8.809 -7.431 1.00 0.00 H new ATOM 0 HG2 MET A 15 -8.416 -7.559 -8.230 1.00 0.00 H new ATOM 0 HG3 MET A 15 -8.747 -8.548 -6.821 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.629 -6.316 -4.601 1.00 0.00 H new ATOM 0 HE2 MET A 15 -10.784 -7.670 -5.745 1.00 0.00 H new ATOM 0 HE3 MET A 15 -9.489 -7.680 -4.525 1.00 0.00 H new ATOM 155 N SER A 16 -3.970 -8.150 -4.970 1.00 0.00 N ATOM 156 CA SER A 16 -2.730 -8.780 -4.470 1.00 0.00 C ATOM 157 C SER A 16 -1.840 -7.710 -3.820 1.00 0.00 C ATOM 158 O SER A 16 -1.980 -6.510 -4.070 1.00 0.00 O ATOM 159 CB SER A 16 -1.930 -9.490 -5.570 1.00 0.00 C ATOM 160 OG SER A 16 -1.450 -8.570 -6.550 1.00 0.00 O ATOM 0 H SER A 16 -3.870 -7.148 -5.135 1.00 0.00 H new ATOM 0 HA SER A 16 -3.030 -9.537 -3.745 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.088 -10.019 -5.124 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.558 -10.239 -6.051 1.00 0.00 H new ATOM 0 HG SER A 16 -2.126 -8.456 -7.250 1.00 0.00 H new ATOM 163 N ASN A 17 -0.980 -8.190 -2.930 1.00 0.00 N ATOM 164 CA ASN A 17 0.120 -7.390 -2.360 1.00 0.00 C ATOM 165 C ASN A 17 1.020 -6.810 -3.460 1.00 0.00 C ATOM 166 O ASN A 17 1.340 -5.620 -3.420 1.00 0.00 O ATOM 167 CB ASN A 17 0.980 -8.240 -1.410 1.00 0.00 C ATOM 168 CG ASN A 17 0.160 -8.770 -0.230 1.00 0.00 C ATOM 169 OD1 ASN A 17 -0.670 -9.650 -0.370 1.00 0.00 O ATOM 170 ND2 ASN A 17 0.410 -8.260 0.950 1.00 0.00 N ATOM 0 H ASN A 17 -1.018 -9.146 -2.576 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.337 -6.570 -1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.411 -9.077 -1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.811 -7.642 -1.037 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.094 -8.599 1.769 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.108 -7.523 1.050 1.00 0.00 H new ATOM 174 N LYS A 18 1.190 -7.590 -4.520 1.00 0.00 N ATOM 175 CA LYS A 18 1.940 -7.220 -5.730 1.00 0.00 C ATOM 176 C LYS A 18 1.320 -5.960 -6.370 1.00 0.00 C ATOM 177 O LYS A 18 1.970 -4.930 -6.440 1.00 0.00 O ATOM 178 CB LYS A 18 1.860 -8.400 -6.700 1.00 0.00 C ATOM 179 CG LYS A 18 2.860 -8.260 -7.840 1.00 0.00 C ATOM 180 CD LYS A 18 2.420 -9.120 -9.020 1.00 0.00 C ATOM 181 CE LYS A 18 3.590 -9.230 -10.000 1.00 0.00 C ATOM 182 NZ LYS A 18 3.140 -9.880 -11.240 1.00 0.00 N ATOM 0 H LYS A 18 0.799 -8.531 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 18 2.979 -6.997 -5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.050 -9.328 -6.161 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.851 -8.469 -7.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.933 -7.216 -8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.852 -8.565 -7.506 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.119 -10.110 -8.677 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.554 -8.676 -9.511 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.986 -8.239 -10.221 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.400 -9.804 -9.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.938 -9.953 -11.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.782 -10.832 -11.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.381 -9.315 -11.672 1.00 0.00 H new ATOM 187 N ASN A 19 0.020 -6.040 -6.660 1.00 0.00 N ATOM 188 CA ASN A 19 -0.830 -4.910 -7.120 1.00 0.00 C ATOM 189 C ASN A 19 -0.700 -3.640 -6.280 1.00 0.00 C ATOM 190 O ASN A 19 -0.470 -2.550 -6.810 1.00 0.00 O ATOM 191 CB ASN A 19 -2.300 -5.330 -7.130 1.00 0.00 C ATOM 192 CG ASN A 19 -2.660 -6.380 -8.190 1.00 0.00 C ATOM 193 OD1 ASN A 19 -3.360 -7.350 -7.930 1.00 0.00 O ATOM 194 ND2 ASN A 19 -2.140 -6.230 -9.380 1.00 0.00 N ATOM 0 H ASN A 19 -0.498 -6.915 -6.583 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.472 -4.671 -8.121 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.558 -5.723 -6.147 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.916 -4.445 -7.291 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.316 -6.926 -10.105 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.558 -5.417 -9.584 1.00 0.00 H new ATOM 198 N CYS A 20 -0.780 -3.830 -4.960 1.00 0.00 N ATOM 199 CA CYS A 20 -0.660 -2.750 -3.960 1.00 0.00 C ATOM 200 C CYS A 20 0.720 -2.070 -4.000 1.00 0.00 C ATOM 201 O CYS A 20 0.800 -0.850 -4.190 1.00 0.00 O ATOM 202 CB CYS A 20 -1.000 -3.320 -2.580 1.00 0.00 C ATOM 203 SG CYS A 20 -0.840 -2.140 -1.200 1.00 0.00 S ATOM 0 H CYS A 20 -0.932 -4.749 -4.544 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.370 -1.958 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.023 -3.696 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.351 -4.174 -2.386 1.00 0.00 H new ATOM 205 N ALA A 21 1.760 -2.900 -4.060 1.00 0.00 N ATOM 206 CA ALA A 21 3.160 -2.480 -4.200 1.00 0.00 C ATOM 207 C ALA A 21 3.440 -1.760 -5.530 1.00 0.00 C ATOM 208 O ALA A 21 3.960 -0.640 -5.530 1.00 0.00 O ATOM 209 CB ALA A 21 4.070 -3.710 -4.060 1.00 0.00 C ATOM 0 H ALA A 21 1.653 -3.913 -4.011 1.00 0.00 H new ATOM 0 HA ALA A 21 3.369 -1.759 -3.410 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.112 -3.406 -4.163 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.920 -4.164 -3.081 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.825 -4.434 -4.837 1.00 0.00 H new ATOM 211 N GLN A 22 2.900 -2.320 -6.610 1.00 0.00 N ATOM 212 CA GLN A 22 3.010 -1.780 -7.980 1.00 0.00 C ATOM 213 C GLN A 22 2.490 -0.330 -8.080 1.00 0.00 C ATOM 214 O GLN A 22 3.250 0.570 -8.440 1.00 0.00 O ATOM 215 CB GLN A 22 2.240 -2.660 -8.970 1.00 0.00 C ATOM 216 CG GLN A 22 2.970 -3.970 -9.300 1.00 0.00 C ATOM 217 CD GLN A 22 2.100 -4.870 -10.190 1.00 0.00 C ATOM 218 OE1 GLN A 22 0.970 -5.190 -9.780 1.00 0.00 O flip ATOM 219 NE2 GLN A 22 2.590 -5.220 -11.290 1.00 0.00 N flip ATOM 0 H GLN A 22 2.359 -3.183 -6.565 1.00 0.00 H new ATOM 0 HA GLN A 22 4.071 -1.779 -8.232 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.259 -2.891 -8.555 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.073 -2.101 -9.891 1.00 0.00 H new ATOM 0 HG2 GLN A 22 3.910 -3.750 -9.806 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.219 -4.495 -8.378 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.527 -4.913 -11.552 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.052 -5.811 -11.923 1.00 0.00 H new ATOM 221 N VAL A 23 1.260 -0.120 -7.620 1.00 0.00 N ATOM 222 CA VAL A 23 0.630 1.230 -7.620 1.00 0.00 C ATOM 223 C VAL A 23 1.410 2.180 -6.710 1.00 0.00 C ATOM 224 O VAL A 23 1.780 3.270 -7.140 1.00 0.00 O ATOM 225 CB VAL A 23 -0.860 1.180 -7.220 1.00 0.00 C ATOM 226 CG1 VAL A 23 -1.530 2.550 -7.410 1.00 0.00 C ATOM 227 CG2 VAL A 23 -1.650 0.180 -8.080 1.00 0.00 C ATOM 0 H VAL A 23 0.666 -0.857 -7.239 1.00 0.00 H new ATOM 0 HA VAL A 23 0.669 1.609 -8.641 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.877 0.876 -6.173 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.579 2.485 -7.121 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.027 3.290 -6.788 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.460 2.847 -8.456 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.694 0.175 -7.766 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.587 0.473 -9.128 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.230 -0.818 -7.956 1.00 0.00 H new ATOM 229 N CYS A 24 1.780 1.700 -5.530 1.00 0.00 N ATOM 230 CA CYS A 24 2.600 2.470 -4.570 1.00 0.00 C ATOM 231 C CYS A 24 3.980 2.920 -5.070 1.00 0.00 C ATOM 232 O CYS A 24 4.370 4.060 -4.830 1.00 0.00 O ATOM 233 CB CYS A 24 2.660 1.720 -3.250 1.00 0.00 C ATOM 234 SG CYS A 24 1.090 2.070 -2.390 1.00 0.00 S ATOM 0 H CYS A 24 1.527 0.769 -5.200 1.00 0.00 H new ATOM 0 HA CYS A 24 2.092 3.424 -4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.782 0.650 -3.416 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.511 2.049 -2.654 1.00 0.00 H new ATOM 236 N GLN A 25 4.580 2.120 -5.940 1.00 0.00 N ATOM 237 CA GLN A 25 5.850 2.480 -6.610 1.00 0.00 C ATOM 238 C GLN A 25 5.740 3.690 -7.540 1.00 0.00 C ATOM 239 O GLN A 25 6.620 4.540 -7.570 1.00 0.00 O ATOM 240 CB GLN A 25 6.430 1.270 -7.330 1.00 0.00 C ATOM 241 CG GLN A 25 7.100 0.390 -6.280 1.00 0.00 C ATOM 242 CD GLN A 25 7.420 -0.970 -6.870 1.00 0.00 C ATOM 243 OE1 GLN A 25 6.580 -1.880 -6.660 1.00 0.00 O ATOM 244 NE2 GLN A 25 8.480 -1.080 -7.520 1.00 0.00 N ATOM 0 H GLN A 25 4.214 1.207 -6.209 1.00 0.00 H new ATOM 0 HA GLN A 25 6.538 2.789 -5.823 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.645 0.719 -7.848 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.151 1.582 -8.085 1.00 0.00 H new ATOM 0 HG2 GLN A 25 8.014 0.866 -5.925 1.00 0.00 H new ATOM 0 HG3 GLN A 25 6.444 0.276 -5.417 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.096 -0.275 -7.632 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.730 -1.975 -7.940 1.00 0.00 H new ATOM 246 N GLN A 26 4.650 3.710 -8.310 1.00 0.00 N ATOM 247 CA GLN A 26 4.220 4.890 -9.080 1.00 0.00 C ATOM 248 C GLN A 26 3.830 6.060 -8.160 1.00 0.00 C ATOM 249 O GLN A 26 4.220 7.200 -8.400 1.00 0.00 O ATOM 250 CB GLN A 26 3.040 4.410 -9.940 1.00 0.00 C ATOM 251 CG GLN A 26 2.270 5.540 -10.630 1.00 0.00 C ATOM 252 CD GLN A 26 1.010 4.990 -11.290 1.00 0.00 C ATOM 253 OE1 GLN A 26 1.000 4.960 -12.540 1.00 0.00 O ATOM 254 NE2 GLN A 26 0.090 4.600 -10.530 1.00 0.00 N ATOM 0 H GLN A 26 4.034 2.905 -8.421 1.00 0.00 H new ATOM 0 HA GLN A 26 5.027 5.280 -9.701 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.413 3.723 -10.699 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.351 3.846 -9.311 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.003 6.306 -9.902 1.00 0.00 H new ATOM 0 HG3 GLN A 26 2.903 6.018 -11.378 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.200 4.669 -9.518 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.768 4.214 -10.924 1.00 0.00 H new ATOM 256 N GLU A 27 3.010 5.770 -7.150 1.00 0.00 N ATOM 257 CA GLU A 27 2.420 6.770 -6.250 1.00 0.00 C ATOM 258 C GLU A 27 3.410 7.550 -5.370 1.00 0.00 C ATOM 259 O GLU A 27 3.140 8.710 -5.030 1.00 0.00 O ATOM 260 CB GLU A 27 1.340 6.070 -5.420 1.00 0.00 C ATOM 261 CG GLU A 27 0.240 7.060 -5.030 1.00 0.00 C ATOM 262 CD GLU A 27 0.230 7.350 -3.530 1.00 0.00 C ATOM 263 OE1 GLU A 27 -0.140 6.520 -2.710 1.00 0.00 O ATOM 264 OE2 GLU A 27 0.700 8.520 -3.140 1.00 0.00 O ATOM 0 H GLU A 27 2.729 4.815 -6.927 1.00 0.00 H new ATOM 0 HA GLU A 27 1.996 7.556 -6.875 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.911 5.246 -5.991 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.784 5.639 -4.523 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.381 7.992 -5.578 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.729 6.659 -5.327 1.00 0.00 H new ATOM 266 N GLY A 28 4.510 6.910 -4.980 1.00 0.00 N ATOM 267 CA GLY A 28 5.590 7.530 -4.170 1.00 0.00 C ATOM 268 C GLY A 28 5.930 6.800 -2.860 1.00 0.00 C ATOM 269 O GLY A 28 6.440 7.400 -1.920 1.00 0.00 O ATOM 0 H GLY A 28 4.692 5.934 -5.213 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.492 7.587 -4.780 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.301 8.554 -3.932 1.00 0.00 H new ATOM 271 N TRP A 29 5.770 5.480 -2.890 1.00 0.00 N ATOM 272 CA TRP A 29 6.080 4.570 -1.780 1.00 0.00 C ATOM 273 C TRP A 29 7.050 3.520 -2.310 1.00 0.00 C ATOM 274 O TRP A 29 6.940 3.080 -3.460 1.00 0.00 O ATOM 275 CB TRP A 29 4.800 3.880 -1.300 1.00 0.00 C ATOM 276 CG TRP A 29 3.710 4.850 -0.830 1.00 0.00 C ATOM 277 CD1 TRP A 29 2.810 5.450 -1.600 1.00 0.00 C ATOM 278 CD2 TRP A 29 3.450 5.230 0.480 1.00 0.00 C ATOM 279 NE1 TRP A 29 1.990 6.190 -0.850 1.00 0.00 N ATOM 280 CE2 TRP A 29 2.330 6.080 0.430 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.070 4.920 1.710 1.00 0.00 C ATOM 282 CZ2 TRP A 29 1.800 6.630 1.610 1.00 0.00 C ATOM 283 CZ3 TRP A 29 3.540 5.470 2.890 1.00 0.00 C ATOM 284 CH2 TRP A 29 2.420 6.320 2.840 1.00 0.00 C ATOM 0 H TRP A 29 5.410 4.994 -3.711 1.00 0.00 H new ATOM 0 HA TRP A 29 6.514 5.119 -0.945 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.403 3.268 -2.110 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.048 3.204 -0.482 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.750 5.354 -2.674 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.219 6.755 -1.206 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.934 4.273 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 0.936 7.277 1.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 3.996 5.239 3.841 1.00 0.00 H new ATOM 0 HH2 TRP A 29 2.029 6.741 3.755 1.00 0.00 H new ATOM 287 N GLY A 30 7.870 3.000 -1.400 1.00 0.00 N ATOM 288 CA GLY A 30 8.930 2.010 -1.690 1.00 0.00 C ATOM 289 C GLY A 30 8.420 0.560 -1.640 1.00 0.00 C ATOM 290 O GLY A 30 9.110 -0.340 -1.180 1.00 0.00 O ATOM 0 H GLY A 30 7.823 3.255 -0.413 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.347 2.210 -2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.740 2.131 -0.971 1.00 0.00 H new ATOM 292 N GLY A 31 7.200 0.390 -2.140 1.00 0.00 N ATOM 293 CA GLY A 31 6.440 -0.880 -2.140 1.00 0.00 C ATOM 294 C GLY A 31 5.280 -0.800 -1.140 1.00 0.00 C ATOM 295 O GLY A 31 4.910 0.280 -0.670 1.00 0.00 O ATOM 0 H GLY A 31 6.684 1.155 -2.575 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.055 -1.083 -3.140 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.099 -1.707 -1.878 1.00 0.00 H new ATOM 297 N GLY A 32 4.710 -1.970 -0.890 1.00 0.00 N ATOM 298 CA GLY A 32 3.640 -2.150 0.110 1.00 0.00 C ATOM 299 C GLY A 32 2.850 -3.460 -0.020 1.00 0.00 C ATOM 300 O GLY A 32 3.020 -4.250 -0.950 1.00 0.00 O ATOM 0 H GLY A 32 4.970 -2.831 -1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.082 -2.106 1.106 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.945 -1.314 0.032 1.00 0.00 H new ATOM 302 N ASN A 33 1.920 -3.610 0.920 1.00 0.00 N ATOM 303 CA ASN A 33 1.140 -4.840 1.150 1.00 0.00 C ATOM 304 C ASN A 33 -0.380 -4.620 1.090 1.00 0.00 C ATOM 305 O ASN A 33 -0.890 -3.600 1.550 1.00 0.00 O ATOM 306 CB ASN A 33 1.520 -5.440 2.510 1.00 0.00 C ATOM 307 CG ASN A 33 1.070 -4.640 3.740 1.00 0.00 C ATOM 308 OD1 ASN A 33 2.010 -4.000 4.400 1.00 0.00 O flip ATOM 309 ND2 ASN A 33 -0.070 -4.670 4.180 1.00 0.00 N flip ATOM 0 H ASN A 33 1.675 -2.860 1.567 1.00 0.00 H new ATOM 0 HA ASN A 33 1.389 -5.526 0.341 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.095 -6.442 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.604 -5.550 2.548 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -0.801 -5.166 3.670 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.291 -4.199 5.058 1.00 0.00 H new ATOM 313 N CYS A 34 -1.070 -5.650 0.630 1.00 0.00 N ATOM 314 CA CYS A 34 -2.540 -5.730 0.760 1.00 0.00 C ATOM 315 C CYS A 34 -2.800 -6.460 2.090 1.00 0.00 C ATOM 316 O CYS A 34 -2.510 -7.640 2.230 1.00 0.00 O ATOM 317 CB CYS A 34 -3.130 -6.500 -0.410 1.00 0.00 C ATOM 318 SG CYS A 34 -4.960 -6.420 -0.450 1.00 0.00 S ATOM 0 H CYS A 34 -0.647 -6.451 0.160 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.005 -4.744 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.731 -6.100 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.816 -7.542 -0.350 1.00 0.00 H new ATOM 320 N ASP A 35 -3.090 -5.650 3.100 1.00 0.00 N ATOM 321 CA ASP A 35 -3.130 -6.090 4.500 1.00 0.00 C ATOM 322 C ASP A 35 -4.370 -6.930 4.850 1.00 0.00 C ATOM 323 O ASP A 35 -5.440 -6.390 5.130 1.00 0.00 O ATOM 324 CB ASP A 35 -3.010 -4.840 5.390 1.00 0.00 C ATOM 325 CG ASP A 35 -2.390 -5.140 6.760 1.00 0.00 C ATOM 326 OD1 ASP A 35 -1.580 -6.090 6.840 1.00 0.00 O ATOM 327 OD2 ASP A 35 -2.700 -4.380 7.700 1.00 0.00 O ATOM 0 H ASP A 35 -3.307 -4.661 2.976 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.293 -6.766 4.677 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.404 -4.093 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.999 -4.405 5.532 1.00 0.00 H new ATOM 329 N GLY A 36 -4.190 -8.250 4.770 1.00 0.00 N ATOM 330 CA GLY A 36 -5.190 -9.270 5.140 1.00 0.00 C ATOM 331 C GLY A 36 -6.420 -9.260 4.210 1.00 0.00 C ATOM 332 O GLY A 36 -6.400 -9.960 3.190 1.00 0.00 O ATOM 0 H GLY A 36 -3.317 -8.658 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.726 -10.256 5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.514 -9.100 6.167 1.00 0.00 H new ATOM 334 N PRO A 37 -7.500 -8.570 4.590 1.00 0.00 N ATOM 335 CA PRO A 37 -8.650 -8.340 3.690 1.00 0.00 C ATOM 336 C PRO A 37 -8.180 -7.520 2.500 1.00 0.00 C ATOM 337 O PRO A 37 -7.550 -6.470 2.650 1.00 0.00 O ATOM 338 CB PRO A 37 -9.660 -7.550 4.520 1.00 0.00 C ATOM 339 CG PRO A 37 -9.370 -8.030 5.940 1.00 0.00 C ATOM 340 CD PRO A 37 -7.850 -8.170 5.970 1.00 0.00 C ATOM 0 HA PRO A 37 -9.087 -9.264 3.311 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.516 -6.474 4.418 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.686 -7.764 4.221 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.721 -7.315 6.684 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.864 -8.978 6.151 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.368 -7.233 6.248 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.532 -8.919 6.695 1.00 0.00 H new ATOM 341 N PHE A 38 -8.750 -7.890 1.360 1.00 0.00 N ATOM 342 CA PHE A 38 -8.320 -7.390 0.040 1.00 0.00 C ATOM 343 C PHE A 38 -8.680 -5.940 -0.290 1.00 0.00 C ATOM 344 O PHE A 38 -8.480 -5.470 -1.400 1.00 0.00 O ATOM 345 CB PHE A 38 -8.810 -8.350 -1.040 1.00 0.00 C ATOM 346 CG PHE A 38 -8.010 -9.650 -0.950 1.00 0.00 C ATOM 347 CD1 PHE A 38 -6.780 -9.750 -1.630 1.00 0.00 C ATOM 348 CD2 PHE A 38 -8.490 -10.710 -0.150 1.00 0.00 C ATOM 349 CE1 PHE A 38 -6.010 -10.930 -1.520 1.00 0.00 C ATOM 350 CE2 PHE A 38 -7.730 -11.890 -0.020 1.00 0.00 C ATOM 351 CZ PHE A 38 -6.500 -11.980 -0.710 1.00 0.00 C ATOM 0 H PHE A 38 -9.528 -8.548 1.314 1.00 0.00 H new ATOM 0 HA PHE A 38 -7.231 -7.364 0.077 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -9.873 -8.552 -0.910 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.689 -7.901 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.427 -8.927 -2.234 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.437 -10.617 0.361 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.070 -11.027 -2.042 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.080 -12.707 0.593 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.914 -12.882 -0.615 1.00 0.00 H new ATOM 353 N ARG A 39 -9.070 -5.200 0.740 1.00 0.00 N ATOM 354 CA ARG A 39 -9.480 -3.790 0.630 1.00 0.00 C ATOM 355 C ARG A 39 -8.550 -2.800 1.370 1.00 0.00 C ATOM 356 O ARG A 39 -8.880 -1.630 1.520 1.00 0.00 O ATOM 357 CB ARG A 39 -10.920 -3.630 1.140 1.00 0.00 C ATOM 358 CG ARG A 39 -12.030 -4.070 0.170 1.00 0.00 C ATOM 359 CD ARG A 39 -12.150 -5.570 -0.090 1.00 0.00 C ATOM 360 NE ARG A 39 -12.270 -6.310 1.180 1.00 0.00 N ATOM 361 CZ ARG A 39 -12.330 -7.630 1.340 1.00 0.00 C ATOM 362 NH1 ARG A 39 -12.400 -8.480 0.320 1.00 0.00 N ATOM 363 NH2 ARG A 39 -12.350 -8.140 2.560 1.00 0.00 N ATOM 0 H ARG A 39 -9.114 -5.560 1.693 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.411 -3.535 -0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.023 -4.201 2.063 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -11.081 -2.582 1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.984 -3.713 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.867 -3.570 -0.785 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -13.021 -5.767 -0.716 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.276 -5.920 -0.640 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.312 -5.748 2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.410 -8.128 -0.637 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.444 -9.484 0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.320 -7.523 3.371 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.396 -9.151 2.690 1.00 0.00 H new ATOM 370 N ARG A 40 -7.420 -3.290 1.890 1.00 0.00 N ATOM 371 CA ARG A 40 -6.460 -2.430 2.610 1.00 0.00 C ATOM 372 C ARG A 40 -5.040 -2.430 2.040 1.00 0.00 C ATOM 373 O ARG A 40 -4.170 -3.200 2.440 1.00 0.00 O ATOM 374 CB ARG A 40 -6.400 -2.820 4.080 1.00 0.00 C ATOM 375 CG ARG A 40 -7.540 -2.090 4.760 1.00 0.00 C ATOM 376 CD ARG A 40 -7.780 -2.750 6.090 1.00 0.00 C ATOM 377 NE ARG A 40 -9.040 -2.120 6.500 1.00 0.00 N ATOM 378 CZ ARG A 40 -10.190 -2.740 6.670 1.00 0.00 C ATOM 379 NH1 ARG A 40 -10.340 -4.040 6.420 1.00 0.00 N ATOM 380 NH2 ARG A 40 -11.230 -2.050 7.100 1.00 0.00 N ATOM 0 H ARG A 40 -7.144 -4.270 1.829 1.00 0.00 H new ATOM 0 HA ARG A 40 -6.843 -1.417 2.483 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.502 -3.898 4.201 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.442 -2.539 4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.293 -1.037 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.440 -2.130 4.146 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.871 -3.833 6.001 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -6.974 -2.555 6.797 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.024 -1.114 6.668 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.549 -4.590 6.085 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.246 -4.486 6.564 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.135 -1.053 7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.128 -2.514 7.237 1.00 0.00 H new ATOM 387 N CYS A 41 -4.850 -1.530 1.090 1.00 0.00 N ATOM 388 CA CYS A 41 -3.520 -1.300 0.510 1.00 0.00 C ATOM 389 C CYS A 41 -2.680 -0.340 1.370 1.00 0.00 C ATOM 390 O CYS A 41 -2.730 0.880 1.220 1.00 0.00 O ATOM 391 CB CYS A 41 -3.630 -0.860 -0.950 1.00 0.00 C ATOM 392 SG CYS A 41 -2.000 -0.540 -1.720 1.00 0.00 S ATOM 0 H CYS A 41 -5.589 -0.945 0.700 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.979 -2.247 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.150 -1.631 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.237 0.043 -1.008 1.00 0.00 H new ATOM 394 N LYS A 42 -1.770 -0.970 2.100 1.00 0.00 N ATOM 395 CA LYS A 42 -0.880 -0.300 3.080 1.00 0.00 C ATOM 396 C LYS A 42 0.570 -0.380 2.600 1.00 0.00 C ATOM 397 O LYS A 42 1.130 -1.460 2.410 1.00 0.00 O ATOM 398 CB LYS A 42 -1.020 -0.920 4.470 1.00 0.00 C ATOM 399 CG LYS A 42 -2.390 -0.590 5.060 1.00 0.00 C ATOM 400 CD LYS A 42 -2.500 -1.060 6.510 1.00 0.00 C ATOM 401 CE LYS A 42 -3.920 -0.830 7.030 1.00 0.00 C ATOM 402 NZ LYS A 42 -3.950 -1.120 8.470 1.00 0.00 N ATOM 0 H LYS A 42 -1.615 -1.976 2.038 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.175 0.747 3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.893 -2.001 4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.234 -0.544 5.125 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -2.560 0.486 5.011 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.169 -1.063 4.462 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.246 -2.118 6.578 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.785 -0.520 7.131 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.227 0.200 6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -4.624 -1.472 6.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.912 -0.967 8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.672 -2.109 8.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.287 -0.489 8.965 1.00 0.00 H new ATOM 407 N CYS A 43 1.090 0.800 2.330 1.00 0.00 N ATOM 408 CA CYS A 43 2.380 0.990 1.650 1.00 0.00 C ATOM 409 C CYS A 43 3.490 1.600 2.510 1.00 0.00 C ATOM 410 O CYS A 43 3.220 2.250 3.520 1.00 0.00 O ATOM 411 CB CYS A 43 2.110 1.810 0.400 1.00 0.00 C ATOM 412 SG CYS A 43 1.140 0.820 -0.790 1.00 0.00 S ATOM 0 H CYS A 43 0.630 1.676 2.576 1.00 0.00 H new ATOM 0 HA CYS A 43 2.781 0.006 1.405 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.567 2.718 0.660 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.052 2.120 -0.053 1.00 0.00 H new ATOM 414 N ILE A 44 4.730 1.430 2.050 1.00 0.00 N ATOM 415 CA ILE A 44 5.920 1.660 2.900 1.00 0.00 C ATOM 416 C ILE A 44 6.830 2.820 2.480 1.00 0.00 C ATOM 417 O ILE A 44 7.140 3.030 1.310 1.00 0.00 O ATOM 418 CB ILE A 44 6.760 0.390 3.110 1.00 0.00 C ATOM 419 CG1 ILE A 44 7.310 -0.190 1.800 1.00 0.00 C ATOM 420 CG2 ILE A 44 5.960 -0.650 3.890 1.00 0.00 C ATOM 421 CD1 ILE A 44 8.530 -1.090 2.020 1.00 0.00 C ATOM 0 H ILE A 44 4.946 1.135 1.098 1.00 0.00 H new ATOM 0 HA ILE A 44 5.472 1.960 3.848 1.00 0.00 H new ATOM 0 HB ILE A 44 7.633 0.676 3.697 1.00 0.00 H new ATOM 0 HG12 ILE A 44 6.526 -0.762 1.303 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.582 0.627 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.567 -1.544 4.032 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.683 -0.242 4.862 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.058 -0.907 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 44 8.878 -1.473 1.060 1.00 0.00 H new ATOM 0 HD12 ILE A 44 9.327 -0.514 2.491 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.255 -1.924 2.665 1.00 0.00 H new ATOM 423 N ARG A 45 7.190 3.590 3.500 1.00 0.00 N ATOM 424 CA ARG A 45 8.200 4.670 3.440 1.00 0.00 C ATOM 425 C ARG A 45 8.950 4.830 4.760 1.00 0.00 C ATOM 426 O ARG A 45 8.410 4.550 5.830 1.00 0.00 O ATOM 427 CB ARG A 45 7.570 6.020 3.070 1.00 0.00 C ATOM 428 CG ARG A 45 7.530 6.250 1.550 1.00 0.00 C ATOM 429 CD ARG A 45 8.950 6.340 0.970 1.00 0.00 C ATOM 430 NE ARG A 45 8.870 6.470 -0.500 1.00 0.00 N ATOM 431 CZ ARG A 45 9.780 6.020 -1.370 1.00 0.00 C ATOM 432 NH1 ARG A 45 10.890 5.400 -0.980 1.00 0.00 N ATOM 433 NH2 ARG A 45 9.520 6.070 -2.660 1.00 0.00 N ATOM 0 H ARG A 45 6.780 3.486 4.428 1.00 0.00 H new ATOM 0 HA ARG A 45 8.904 4.372 2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.557 6.067 3.469 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.136 6.824 3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.988 5.436 1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.985 7.168 1.332 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.475 7.196 1.394 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.521 5.451 1.237 1.00 0.00 H new ATOM 0 HE ARG A 45 8.051 6.943 -0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.070 5.254 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.561 5.071 -1.674 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.631 6.449 -2.987 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.207 5.729 -3.332 1.00 0.00 H new ATOM 440 N GLN A 46 10.180 5.330 4.670 1.00 0.00 N ATOM 441 CA GLN A 46 11.000 5.570 5.870 1.00 0.00 C ATOM 442 C GLN A 46 10.770 6.990 6.410 1.00 0.00 C ATOM 443 O GLN A 46 11.190 7.990 5.830 1.00 0.00 O ATOM 444 CB GLN A 46 12.470 5.330 5.550 1.00 0.00 C ATOM 445 CG GLN A 46 13.250 5.160 6.850 1.00 0.00 C ATOM 446 CD GLN A 46 14.740 5.050 6.560 1.00 0.00 C ATOM 447 OE1 GLN A 46 15.210 3.900 6.450 1.00 0.00 O ATOM 448 NE2 GLN A 46 15.370 6.130 6.440 1.00 0.00 N ATOM 0 H GLN A 46 10.634 5.577 3.791 1.00 0.00 H new ATOM 0 HA GLN A 46 10.700 4.870 6.650 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.578 4.441 4.929 1.00 0.00 H new ATOM 0 HB3 GLN A 46 12.871 6.168 4.979 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.062 6.008 7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.907 4.268 7.374 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.883 7.019 6.551 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.368 6.118 6.232 1.00 0.00 H new ATOM 450 N CYS A 47 10.260 7.020 7.630 1.00 0.00 N ATOM 451 CA CYS A 47 9.740 8.260 8.240 1.00 0.00 C ATOM 452 C CYS A 47 10.380 8.690 9.580 1.00 0.00 C ATOM 453 O CYS A 47 9.880 9.690 10.150 1.00 0.00 O ATOM 454 CB CYS A 47 8.220 8.120 8.330 1.00 0.00 C ATOM 455 SG CYS A 47 7.460 8.290 6.680 1.00 0.00 S ATOM 456 OXT CYS A 47 11.400 8.080 9.960 1.00 0.00 O ATOM 0 H CYS A 47 10.189 6.199 8.232 1.00 0.00 H new ATOM 0 HA CYS A 47 10.029 9.087 7.591 1.00 0.00 H new ATOM 0 HB2 CYS A 47 7.963 7.150 8.756 1.00 0.00 H new ATOM 0 HB3 CYS A 47 7.819 8.879 9.001 1.00 0.00 H new