#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5h s ALA 23 N 0.00 1.62 0.11 -0.43 0.00 -1.26 -4.83 121.76 116.97 1s5h s ALA 23 Ca 0.00 0.39 -0.29 0.00 0.00 0.00 0.00 51.96 52.06 1s5h s ALA 23 Cb 0.00 -3.36 -0.09 0.00 0.00 0.00 0.00 23.12 19.67 1s5h s ALA 23 CO 0.00 -2.47 1.60 1.25 0.00 0.00 0.00 175.76 176.14 1s5h h LEU 24 N -1.65 -1.06 -1.27 0.00 5.85 -2.04 -2.56 115.31 112.58 1s5h h LEU 24 Ca -0.45 0.12 0.18 0.00 0.84 0.00 0.00 57.88 58.57 1s5h h LEU 24 Cb 1.26 0.40 -0.08 0.00 0.37 0.00 0.00 40.66 42.61 1s5h h LEU 24 CO 0.46 -0.45 0.60 1.12 -0.34 0.00 0.00 178.44 179.84 1s5h h HIS 25 N -0.60 0.82 -0.26 1.25 2.07 -1.96 0.22 115.15 116.69 1s5h h HIS 25 Ca 0.03 0.02 -0.17 0.00 -2.85 0.00 0.00 60.37 57.40 1s5h h HIS 25 Cb 0.63 -0.25 -0.00 0.00 2.57 0.00 0.00 27.41 30.35 1s5h h HIS 25 CO -0.32 0.23 -0.53 -1.49 -3.07 0.00 0.00 177.93 172.75 1s5h h TRP 26 N 0.63 0.96 -0.38 6.12 -0.00 -1.88 -1.38 115.95 120.01 1s5h h TRP 26 Ca 0.50 -0.33 -0.04 0.00 -0.00 0.00 0.00 58.89 59.01 1s5h h TRP 26 Cb 0.94 -0.18 -0.02 0.00 -0.00 0.00 0.00 29.16 29.90 1s5h h TRP 26 CO -0.00 1.13 0.06 0.00 -0.00 0.00 0.00 178.44 179.63 1s5h h ARG 27 N 0.59 0.63 -0.37 0.49 3.08 -0.58 -1.64 114.38 116.59 1s5h h ARG 27 Ca 0.02 -0.17 -0.06 0.00 0.07 0.00 0.00 59.98 59.84 1s5h h ARG 27 Cb 1.11 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 31.07 1s5h h ARG 27 CO 0.11 0.69 -0.03 0.00 -1.07 0.00 0.00 179.97 179.67 1s5h h ALA 28 N 0.92 1.25 0.13 0.04 0.00 -0.61 -0.86 119.26 120.13 1s5h h ALA 28 Ca 0.12 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1s5h h ALA 28 Cb 0.36 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.99 1s5h h ALA 28 CO 0.01 0.50 -0.06 0.00 0.00 0.00 0.00 179.25 179.69 1s5h h ALA 29 N 1.40 -0.18 -0.03 0.00 0.00 -0.93 0.26 119.26 119.77 1s5h h ALA 29 Ca 0.11 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 54.95 1s5h h ALA 29 Cb 0.41 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1s5h h ALA 29 CO 0.02 -0.53 -0.11 0.78 0.00 0.00 0.00 179.25 179.40 1s5h h GLY 30 N -0.31 -0.10 0.71 0.00 0.00 -1.05 -0.49 103.07 101.83 1s5h h GLY 30 Ca -0.02 0.13 0.07 0.00 0.00 0.00 0.00 47.33 47.52 1s5h h GLY 30 CO 0.03 -0.12 0.65 0.00 0.00 0.00 0.00 176.54 177.10 1s5h h ALA 31 N 0.83 1.42 -0.78 3.60 0.00 -1.01 -0.61 119.26 122.70 1s5h h ALA 31 Ca 0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 54.91 54.91 1s5h h ALA 31 Cb 0.24 -0.30 -0.04 0.00 0.00 0.00 0.00 17.79 17.70 1s5h h ALA 31 CO -0.14 0.42 0.35 0.00 0.00 0.00 0.00 179.25 179.88 1s5h h ALA 32 N 1.47 1.14 -0.24 0.00 0.00 0.26 -0.89 119.26 121.00 1s5h h ALA 32 Ca 0.44 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.15 1s5h h ALA 32 Cb 0.20 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1s5h h ALA 32 CO -0.18 0.64 0.04 1.15 0.00 0.00 0.00 179.25 180.89 1s5h h THR 33 N 1.12 1.23 -0.57 0.00 2.02 0.36 -0.02 112.91 117.04 1s5h h THR 33 Ca 0.27 -0.77 -0.05 0.00 0.77 0.00 0.00 66.41 66.63 1s5h h THR 33 Cb 0.16 1.27 -0.02 0.00 -1.74 0.00 0.00 68.15 67.82 1s5h h THR 33 CO -0.03 0.24 0.17 0.58 0.37 0.00 0.00 175.52 176.86 1s5h h VAL 34 N 0.21 1.24 -0.82 3.16 2.07 -1.08 -1.66 116.25 119.36 1s5h h VAL 34 Ca 0.07 -0.82 -0.03 0.00 0.82 0.00 0.00 66.70 66.74 1s5h h VAL 34 Cb 0.33 0.69 -0.04 0.00 -1.52 0.00 0.00 31.29 30.75 1s5h h VAL 34 CO 0.01 0.31 0.38 0.25 0.02 0.00 0.00 177.57 178.53 1s5h h LEU 35 N 0.80 1.08 -0.28 2.57 5.85 -1.04 -1.32 115.31 122.98 1s5h h LEU 35 Ca 0.18 -0.14 -0.01 0.00 0.84 0.00 0.00 57.88 58.75 1s5h h LEU 35 Cb 0.29 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 41.03 1s5h h LEU 35 CO -0.01 0.93 0.13 0.25 -0.34 0.00 0.00 178.44 179.40 1s5h h LEU 36 N 1.17 0.36 -0.76 2.25 5.85 -0.60 0.18 115.31 123.76 1s5h h LEU 36 Ca 0.28 -0.13 0.09 0.00 0.84 0.00 0.00 57.88 58.96 1s5h h LEU 36 Cb 0.14 -0.09 -0.07 0.00 0.37 0.00 0.00 40.66 41.01 1s5h h LEU 36 CO -0.03 0.39 0.41 0.58 -0.34 0.00 0.00 178.44 179.45 1s5h h VAL 37 N 0.31 0.88 -0.54 1.05 2.07 -0.92 0.18 116.25 119.28 1s5h h VAL 37 Ca 0.09 -0.24 -0.04 0.00 0.82 0.00 0.00 66.70 67.34 1s5h h VAL 37 Cb 0.13 0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.00 1s5h h VAL 37 CO -0.01 0.13 0.19 0.40 0.02 0.00 0.00 177.57 178.30 1s5h h ILE 38 N 0.69 1.23 -0.82 4.57 2.04 -0.66 -2.04 117.51 122.52 1s5h h ILE 38 Ca 0.37 -0.74 -0.04 0.00 1.00 0.00 0.00 64.86 65.45 1s5h h ILE 38 Cb 0.36 0.70 -0.04 0.00 -0.74 0.00 0.00 36.82 37.10 1s5h h ILE 38 CO -0.25 0.28 0.36 0.58 0.00 0.00 0.00 178.15 179.12 1s5h h VAL 39 N 0.74 1.26 -0.02 1.67 2.07 0.10 -1.06 116.25 121.01 1s5h h VAL 39 Ca 0.18 -0.78 -0.00 0.00 0.82 0.00 0.00 66.70 66.92 1s5h h VAL 39 Cb 0.24 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 30.26 1s5h h VAL 39 CO -0.01 0.32 0.01 -0.07 0.02 0.00 0.00 177.57 177.85 1s5h h LEU 40 N 1.18 0.03 -0.03 2.57 3.38 -0.38 0.48 115.31 122.53 1s5h h LEU 40 Ca 0.28 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 58.19 1s5h h LEU 40 Cb 0.17 -0.01 -0.00 0.00 0.09 0.00 0.00 40.66 40.91 1s5h h LEU 40 CO -0.03 0.08 0.01 -0.07 0.09 0.00 0.00 178.44 178.53 1s5h h LEU 41 N -0.03 0.04 -0.77 1.67 3.38 -1.23 0.11 115.31 118.48 1s5h h LEU 41 Ca 0.01 -0.11 -0.08 0.00 0.09 0.00 0.00 57.88 57.78 1s5h h LEU 41 Cb 0.06 -0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 1s5h h LEU 41 CO -0.00 0.14 0.04 0.00 0.09 0.00 0.00 178.44 178.70 1s5h h ALA 42 N 0.90 0.97 -0.54 1.53 0.00 -1.15 -1.54 119.26 119.43 1s5h h ALA 42 Ca 0.01 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 1s5h h ALA 42 Cb 0.11 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.65 1s5h h ALA 42 CO -0.00 0.63 0.30 0.78 0.00 0.00 0.00 179.25 180.96 1s5h h GLY 43 N 1.01 0.81 0.97 0.00 0.00 0.17 0.13 103.07 106.15 1s5h h GLY 43 Ca 0.17 -0.36 -0.00 0.00 0.00 0.00 0.00 47.33 47.14 1s5h h GLY 43 CO 0.02 0.35 0.19 1.76 0.00 0.00 0.00 176.54 178.86 1s5h h SER 44 N 0.73 0.40 -0.12 0.19 0.02 -0.49 0.02 113.55 114.29 1s5h h SER 44 Ca 0.19 -0.07 -0.00 0.00 -0.84 0.00 0.00 61.79 61.07 1s5h h SER 44 Cb 0.04 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.47 1s5h h SER 44 CO -0.03 0.35 0.07 0.22 -1.14 0.00 0.00 176.83 176.30 1s5h h TYR 45 N 0.41 0.17 -0.05 3.45 3.20 -0.95 -3.00 116.97 120.20 1s5h h TYR 45 Ca 0.12 -0.00 -0.10 0.00 3.14 0.00 0.00 58.73 61.88 1s5h h TYR 45 Cb 0.03 -0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.23 1s5h h TYR 45 CO -0.04 0.17 -0.45 -0.07 -1.64 0.00 0.00 178.16 176.14 1s5h h LEU 46 N 0.12 0.12 -0.33 2.82 3.38 -0.63 -2.75 115.31 118.03 1s5h h LEU 46 Ca 0.04 -0.05 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 1s5h h LEU 46 Cb 0.05 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1s5h h LEU 46 CO -0.01 0.55 0.10 0.00 0.09 0.00 0.00 178.44 179.18 1s5h h ALA 47 N 1.45 0.43 -0.34 1.53 0.00 -0.92 -0.24 119.26 121.17 1s5h h ALA 47 Ca 0.01 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1s5h h ALA 47 Cb 0.83 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1s5h h ALA 47 CO 0.06 0.07 0.23 0.28 0.00 0.00 0.00 179.25 179.89 1s5h h VAL 48 N 0.38 1.09 -0.99 0.00 2.07 -1.46 0.15 116.25 117.48 1s5h h VAL 48 Ca 0.11 -0.16 0.03 0.00 0.82 0.00 0.00 66.70 67.49 1s5h h VAL 48 Cb 0.25 0.58 -0.06 0.00 -1.52 0.00 0.00 31.29 30.55 1s5h h VAL 48 CO -0.00 0.09 0.65 0.25 0.02 0.00 0.00 177.57 178.57 1s5h h LEU 49 N 0.47 1.09 -0.03 2.57 5.85 -1.21 -1.34 115.31 122.70 1s5h h LEU 49 Ca 0.13 -0.01 -0.26 0.00 0.84 0.00 0.00 57.88 58.57 1s5h h LEU 49 Cb -0.05 -0.26 0.02 0.00 0.37 0.00 0.00 40.66 40.74 1s5h h LEU 49 CO -0.03 0.76 -1.04 0.00 -0.34 0.00 0.00 178.44 177.79 1s5h h ALA 50 N 1.41 0.18 0.06 1.25 0.00 -0.54 -3.37 119.26 118.26 1s5h h ALA 50 Ca 0.39 -0.71 -0.24 0.00 0.00 0.00 0.00 54.91 54.35 1s5h h ALA 50 Cb -0.03 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 1s5h h ALA 50 CO -0.11 0.73 -1.11 0.93 0.00 0.00 0.00 179.25 179.69 1s5h h GLU 51 N 0.33 0.13 -6.79 0.00 4.39 -0.48 -3.44 114.58 108.70 1s5h h GLU 51 Ca -0.12 -0.21 -0.53 0.00 0.34 0.00 0.00 59.36 58.84 1s5h h GLU 51 Cb 1.70 0.08 0.07 0.00 -0.10 0.00 0.00 28.75 30.50 1s5h h GLU 51 CO 0.20 1.10 0.78 1.03 -1.16 0.00 0.00 179.01 180.96 1s5h s ARG 52 N -2.69 4.22 0.00 2.33 0.52 -0.53 -1.62 118.95 121.20 1s5h s ARG 52 Ca -0.01 2.39 0.00 0.00 -0.52 0.00 0.00 55.73 57.59 1s5h s ARG 52 Cb 0.09 -3.07 0.00 0.00 0.52 0.00 0.00 34.95 32.49 1s5h s ARG 52 CO 0.85 -0.46 0.00 0.41 0.02 0.00 0.00 175.30 176.12 1s5h n GLY 53 N 1.86 0.54 3.32 -3.53 0.00 -1.26 -4.97 105.19 101.14 1s5h n GLY 53 Ca 0.06 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.68 1s5h n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5h s ALA 54 N -2.00 3.22 0.06 4.61 0.00 -0.64 -5.05 121.76 121.96 1s5h s ALA 54 Ca 0.00 -1.86 -0.35 0.00 0.00 0.00 0.00 51.96 49.75 1s5h s ALA 54 Cb 0.00 -2.53 -0.14 0.00 0.00 0.00 0.00 23.12 20.44 1s5h s ALA 54 CO 0.00 -1.46 1.59 -2.30 0.00 0.00 0.00 175.76 173.58 1s5h n PRO 55 N 4.93 1.80 0.00 0.00 -0.02 -1.26 -1.34 135.00 139.11 1s5h n PRO 55 Ca -0.11 0.65 0.00 0.00 -2.02 0.00 0.00 63.50 62.02 1s5h n PRO 55 Cb 0.45 -2.40 0.00 0.00 -0.02 0.00 0.00 33.50 31.53 1s5h n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5h n GLY 56 N 3.43 2.45 3.77 -1.23 0.00 -1.26 -5.06 105.19 107.29 1s5h n GLY 56 Ca 0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 1s5h n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5h s ALA 57 N -2.59 3.51 -0.24 4.61 0.00 -0.45 -4.94 121.76 121.66 1s5h s ALA 57 Ca 0.00 1.36 0.10 0.00 0.00 0.00 0.00 51.96 53.42 1s5h s ALA 57 Cb 0.00 -3.52 -0.14 0.00 0.00 0.00 0.00 23.12 19.47 1s5h s ALA 57 CO 0.00 -0.78 0.33 1.04 0.00 0.00 0.00 175.76 176.35 1s5h n GLN 58 N 0.66 1.99 -1.92 0.00 6.02 -1.26 -4.72 117.38 118.15 1s5h n GLN 58 Ca 0.00 -0.05 -0.41 0.00 -0.01 0.00 0.00 57.00 56.54 1s5h n GLN 58 Cb 0.41 -1.11 -0.01 0.00 1.02 0.00 0.00 30.24 30.55 1s5h n GLN 58 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1s5h n LEU 59 N -1.55 7.67 0.00 1.08 7.94 -1.26 -4.53 117.00 126.35 1s5h n LEU 59 Ca -0.00 -4.63 0.00 0.00 -1.11 0.00 0.00 56.01 50.27 1s5h n LEU 59 Cb 0.21 -1.47 0.00 0.00 0.53 0.00 0.00 43.42 42.69 1s5h n LEU 59 CO 0.21 1.76 0.35 2.30 -1.11 0.00 0.00 177.39 180.90 1s5h n ILE 60 N 2.95 0.48 -4.53 1.96 -5.35 -1.26 -3.98 119.36 109.63 1s5h n ILE 60 Ca 0.58 -0.65 -0.21 0.00 -0.27 0.00 0.00 62.75 62.21 1s5h n ILE 60 Cb 0.29 0.84 -0.15 0.00 -1.74 0.00 0.00 39.64 38.88 1s5h n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1s5h s THR 61 N -0.48 0.94 0.23 7.28 -4.23 -1.26 -4.96 115.64 113.16 1s5h s THR 61 Ca 0.00 -0.51 -0.07 0.00 -1.18 0.00 0.00 61.69 59.94 1s5h s THR 61 Cb 0.00 -0.79 0.18 0.00 1.34 0.00 0.00 72.50 73.23 1s5h s THR 61 CO 0.00 0.27 1.79 1.88 -0.54 0.00 0.00 174.62 178.02 1s5h h TYR 62 N 5.88 0.71 0.25 3.99 -1.99 -1.95 -1.97 116.97 121.88 1s5h h TYR 62 Ca -0.33 0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.43 1s5h h TYR 62 Cb 1.17 -0.21 -0.02 0.00 2.00 0.00 0.00 36.73 39.67 1s5h h TYR 62 CO 0.40 0.29 -0.25 -1.35 -0.00 0.00 0.00 178.16 177.25 1s5h h PRO 63 N 0.68 -0.51 0.00 4.88 0.11 -1.98 -0.06 132.00 135.12 1s5h h PRO 63 Ca 0.35 0.03 -0.07 0.00 0.11 0.00 0.00 66.00 66.43 1s5h h PRO 63 Cb 0.32 0.12 -0.01 0.00 0.11 0.00 0.00 31.00 31.53 1s5h h PRO 63 CO -0.24 -0.34 -0.33 0.07 -0.21 0.00 0.00 178.00 176.95 1s5h h ARG 64 N -0.53 0.00 -0.61 1.05 0.11 -1.98 -2.39 114.38 110.02 1s5h h ARG 64 Ca -0.01 0.00 -0.08 0.00 0.10 0.00 0.00 59.98 59.99 1s5h h ARG 64 Cb 0.49 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.54 1s5h h ARG 64 CO -0.05 0.33 0.07 0.00 0.10 0.00 0.00 179.97 180.42 1s5h h ALA 65 N 1.67 0.97 -0.59 0.08 0.00 -0.95 0.37 119.26 120.81 1s5h h ALA 65 Ca -0.00 -0.27 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 1s5h h ALA 65 Cb 0.72 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 1s5h h ALA 65 CO 0.04 0.64 0.19 1.25 0.00 0.00 0.00 179.25 181.37 1s5h h LEU 66 N 0.95 0.86 -0.58 0.00 5.85 -0.52 0.96 115.31 122.83 1s5h h LEU 66 Ca 0.19 -0.20 -0.05 0.00 0.84 0.00 0.00 57.88 58.66 1s5h h LEU 66 Cb 0.45 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.23 1s5h h LEU 66 CO 0.02 0.83 0.18 -0.25 -0.34 0.00 0.00 178.44 178.88 1s5h h TRP 67 N 0.84 0.93 -0.97 1.25 2.91 -1.07 -1.86 115.95 117.99 1s5h h TRP 67 Ca 0.19 -0.09 0.03 0.00 1.13 0.00 0.00 58.89 60.14 1s5h h TRP 67 Cb 0.28 -0.27 -0.05 0.00 -0.51 0.00 0.00 29.16 28.61 1s5h h TRP 67 CO 0.02 0.78 0.64 2.35 -1.03 0.00 0.00 178.44 181.19 1s5h h TRP 68 N 0.82 1.20 -0.62 2.65 7.01 0.26 -1.62 115.95 125.64 1s5h h TRP 68 Ca 0.19 0.03 -0.05 0.00 2.11 0.00 0.00 58.89 61.16 1s5h h TRP 68 Cb 0.28 -0.40 -0.03 0.00 -2.10 0.00 0.00 29.16 26.91 1s5h h TRP 68 CO 0.02 0.71 0.17 0.66 -2.79 0.00 0.00 178.44 177.21 1s5h h SER 69 N 1.26 0.89 -0.07 2.65 4.64 -0.14 -1.42 113.55 121.35 1s5h h SER 69 Ca 0.37 -0.16 -0.03 0.00 -0.47 0.00 0.00 61.79 61.51 1s5h h SER 69 Cb -0.06 -0.23 -0.00 0.00 -0.31 0.00 0.00 62.40 61.80 1s5h h SER 69 CO -0.11 0.85 -0.07 0.58 -0.87 0.00 0.00 176.83 177.21 1s5h h VAL 70 N 0.91 1.37 0.00 0.95 2.07 -0.81 -0.04 116.25 120.70 1s5h h VAL 70 Ca 0.20 -1.22 0.00 0.00 0.82 0.00 0.00 66.70 66.51 1s5h h VAL 70 Cb 0.29 2.02 0.00 0.00 -1.52 0.00 0.00 31.29 32.08 1s5h h VAL 70 CO -0.00 0.34 0.00 -1.84 0.02 0.00 0.00 177.57 176.08 1s5h n GLU 71 N -4.71 0.09 -0.03 1.57 0.28 -0.66 -1.54 120.64 115.64 1s5h n GLU 71 Ca -0.07 0.36 -0.22 0.00 -0.16 0.00 0.00 57.16 57.07 1s5h n GLU 71 Cb 0.30 -1.69 -0.13 0.00 1.43 0.00 0.00 31.44 31.35 1s5h n GLU 71 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 177.13 178.12 1s5h h THR 72 N 0.00 0.84 -0.55 3.84 2.02 -1.06 -0.30 112.91 117.71 1s5h h THR 72 Ca 0.00 -2.30 0.01 0.00 0.77 0.00 0.00 66.41 64.89 1s5h h THR 72 Cb 0.27 2.47 -0.03 0.00 -1.74 0.00 0.00 68.15 69.13 1s5h h THR 72 CO 0.00 0.65 0.36 0.00 0.37 0.00 0.00 175.52 176.90 1s5h h ALA 73 N -0.15 1.62 -0.01 6.16 0.00 -0.49 0.14 119.26 126.53 1s5h h ALA 73 Ca -0.36 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1s5h h ALA 73 Cb 1.71 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 19.28 1s5h h ALA 73 CO -0.02 0.35 -0.07 0.25 0.00 0.00 0.00 179.25 179.75 1s5h n THR 74 N -4.46 0.00 -2.00 0.00 -2.24 -0.59 -3.83 114.28 101.17 1s5h n THR 74 Ca 0.05 -0.14 -0.20 0.00 -2.27 0.00 0.00 64.05 61.49 1s5h n THR 74 Cb 0.06 0.17 -0.05 0.00 -2.10 0.00 0.00 70.33 68.41 1s5h n THR 74 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1s5h h VAL 76 N 0.00 1.39 -6.13 0.00 2.07 -1.32 -3.48 116.25 108.78 1s5h h VAL 76 Ca -0.44 -1.29 -0.42 0.00 0.82 0.00 0.00 66.70 65.37 1s5h h VAL 76 Cb 1.32 2.12 0.05 0.00 -1.52 0.00 0.00 31.29 33.27 1s5h h VAL 76 CO 0.58 0.35 -0.86 0.61 0.02 0.00 0.00 177.57 178.27 1s5h n GLY 77 N 0.30 -0.48 0.35 2.17 0.00 -0.80 -4.88 105.19 101.85 1s5h n GLY 77 Ca -0.08 0.23 0.22 0.00 0.00 0.00 0.00 46.02 46.40 1s5h n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1s5h h TYR 78 N -1.81 0.92 0.00 1.61 0.99 -1.93 -3.45 116.97 113.31 1s5h h TYR 78 Ca -0.63 0.04 0.00 0.00 2.00 0.00 0.00 58.73 60.14 1s5h h TYR 78 Cb 1.36 -0.25 0.00 0.00 1.00 0.00 0.00 36.73 38.84 1s5h h TYR 78 CO 0.43 -0.09 0.00 0.41 -0.00 0.00 0.00 178.16 178.91 1s5h n GLY 79 N -1.32 1.03 0.12 3.88 0.00 -1.26 -4.96 105.19 102.68 1s5h n GLY 79 Ca 0.30 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.32 1s5h n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1s5h h ASP 80 N 0.00 0.00 -4.11 1.61 2.03 -2.02 -3.45 116.42 110.48 1s5h h ASP 80 Ca 0.00 0.00 -0.15 0.00 -0.73 0.00 0.00 57.03 56.15 1s5h h ASP 80 Cb 0.00 0.00 -0.24 0.00 -0.83 0.00 0.00 39.33 38.26 1s5h h ASP 80 CO 0.00 0.65 -0.40 -0.76 -1.03 0.00 0.00 179.24 177.70 1s5h s LEU 81 N -6.68 1.04 -0.10 0.15 1.43 -1.26 -5.06 118.68 108.20 1s5h s LEU 81 Ca 0.02 0.39 -0.30 0.00 -1.03 0.00 0.00 54.13 53.21 1s5h s LEU 81 Cb 0.09 0.93 0.11 0.00 0.03 0.00 0.00 46.19 47.35 1s5h s LEU 81 CO 0.76 -0.17 0.94 -0.72 0.23 0.00 0.00 176.35 177.39 1s5h s TYR 82 N -0.23 -0.38 0.41 0.29 -0.85 -1.26 -4.96 117.35 110.37 1s5h s TYR 82 Ca -0.03 0.51 -0.24 0.00 -0.52 0.00 0.00 57.07 56.78 1s5h s TYR 82 Cb -0.03 0.48 -0.09 0.00 0.38 0.00 0.00 41.96 42.70 1s5h s TYR 82 CO 0.01 -0.43 1.07 -1.25 -1.52 0.00 0.00 175.55 173.44 1s5h s PRO 83 N -1.85 4.11 -0.00 -3.49 0.04 -1.26 -4.57 135.00 127.98 1s5h s PRO 83 Ca 0.00 1.57 0.07 0.00 0.04 0.00 0.00 61.00 62.68 1s5h s PRO 83 Cb -0.01 -2.54 -0.07 0.00 0.04 0.00 0.00 34.50 31.92 1s5h s PRO 83 CO -0.02 -0.20 0.28 1.33 0.04 0.00 0.00 177.00 178.43 1s5h n VAL 84 N -0.10 0.00 -3.82 -0.36 0.24 -1.26 -4.79 118.33 108.24 1s5h n VAL 84 Ca 0.05 -0.33 -0.20 0.00 -2.04 0.00 0.00 64.34 61.81 1s5h n VAL 84 Cb 0.49 0.97 -0.02 0.00 -1.47 0.00 0.00 33.84 33.82 1s5h n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1s5h s THR 85 N -1.67 4.71 0.12 3.34 -4.23 -1.26 -4.97 115.64 111.68 1s5h s THR 85 Ca 0.02 -1.06 -0.22 0.00 -1.18 0.00 0.00 61.69 59.26 1s5h s THR 85 Cb 0.05 -3.63 -0.04 0.00 1.34 0.00 0.00 72.50 70.22 1s5h s THR 85 CO 0.28 -0.27 1.69 0.25 -0.54 0.00 0.00 174.62 176.03 1s5h h LEU 86 N 1.12 -0.31 -0.69 4.79 5.85 -1.96 0.12 115.31 124.23 1s5h h LEU 86 Ca -0.49 0.06 -0.14 0.00 0.84 0.00 0.00 57.88 58.15 1s5h h LEU 86 Cb 1.24 0.16 -0.02 0.00 0.37 0.00 0.00 40.66 42.41 1s5h h LEU 86 CO 0.58 -0.13 -0.63 -0.50 -0.34 0.00 0.00 178.44 177.42 1s5h h TRP 87 N -0.11 0.11 -0.60 1.25 4.06 -1.95 -0.18 115.95 118.53 1s5h h TRP 87 Ca 0.08 -0.04 -0.10 0.00 2.06 0.00 0.00 58.89 60.89 1s5h h TRP 87 Cb 0.23 -0.02 -0.02 0.00 -1.00 0.00 0.00 29.16 28.35 1s5h h TRP 87 CO -0.22 0.69 -0.01 0.78 -3.56 0.00 0.00 178.44 176.12 1s5h h GLY 88 N 1.76 1.15 1.39 1.49 0.00 -1.77 -0.78 103.07 106.31 1s5h h GLY 88 Ca -0.01 -0.85 -0.13 0.00 0.00 0.00 0.00 47.33 46.34 1s5h h GLY 88 CO 0.09 0.78 -0.33 3.21 0.00 0.00 0.00 176.54 180.29 1s5h h ARG 89 N 0.96 0.69 -0.67 4.80 3.08 -0.52 -1.02 114.38 121.69 1s5h h ARG 89 Ca 0.17 -0.32 -0.07 0.00 0.07 0.00 0.00 59.98 59.83 1s5h h ARG 89 Cb 0.58 -0.01 -0.03 0.00 0.08 0.00 0.00 29.97 30.59 1s5h h ARG 89 CO 0.03 0.92 0.15 -0.07 -1.07 0.00 0.00 179.97 179.93 1s5h h LEU 90 N 0.58 1.03 -0.93 3.04 3.38 -0.78 -0.95 115.31 120.68 1s5h h LEU 90 Ca 0.06 -0.24 -0.04 0.00 0.09 0.00 0.00 57.88 57.75 1s5h h LEU 90 Cb 0.84 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.29 1s5h h LEU 90 CO 0.07 1.00 0.33 0.58 0.09 0.00 0.00 178.44 180.52 1s5h h VAL 91 N 1.00 1.25 -0.67 1.22 2.07 -0.88 -2.49 116.25 117.75 1s5h h VAL 91 Ca 0.21 -0.74 -0.02 0.00 0.82 0.00 0.00 66.70 66.97 1s5h h VAL 91 Cb 0.39 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 1s5h h VAL 91 CO 0.01 0.31 0.34 0.00 0.02 0.00 0.00 177.57 178.24 1s5h h ALA 92 N 1.27 0.86 -0.72 1.67 0.00 -0.52 -2.12 119.26 119.71 1s5h h ALA 92 Ca 0.26 -0.13 0.03 0.00 0.00 0.00 0.00 54.91 55.07 1s5h h ALA 92 Cb 0.16 -0.27 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 1s5h h ALA 92 CO -0.03 0.41 0.46 0.28 0.00 0.00 0.00 179.25 180.37 1s5h h VAL 93 N 0.93 1.12 -0.58 0.00 2.07 -0.77 0.67 116.25 119.68 1s5h h VAL 93 Ca 0.23 -0.31 -0.01 0.00 0.82 0.00 0.00 66.70 67.43 1s5h h VAL 93 Cb 0.08 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 29.96 1s5h h VAL 93 CO -0.03 0.17 0.33 0.58 0.02 0.00 0.00 177.57 178.63 1s5h h VAL 94 N 0.91 1.19 -0.30 2.57 2.07 -1.12 -0.65 116.25 120.91 1s5h h VAL 94 Ca 0.28 -0.46 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 1s5h h VAL 94 Cb -0.01 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 30.18 1s5h h VAL 94 CO -0.10 0.20 0.14 0.58 0.02 0.00 0.00 177.57 178.41 1s5h h VAL 95 N 0.78 1.16 0.12 2.57 2.07 -0.72 0.10 116.25 122.33 1s5h h VAL 95 Ca 0.21 -0.48 0.01 0.00 0.82 0.00 0.00 66.70 67.26 1s5h h VAL 95 Cb 0.03 0.92 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 1s5h h VAL 95 CO -0.03 0.17 -0.21 0.24 0.02 0.00 0.00 177.57 177.76 1s5h h MET 96 N 0.35 -0.38 -0.75 1.57 2.86 -0.59 -0.41 114.93 117.58 1s5h h MET 96 Ca 0.10 0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.76 1s5h h MET 96 Cb 0.14 0.09 -0.04 0.00 0.06 0.00 0.00 31.60 31.85 1s5h h MET 96 CO -0.01 -0.25 0.44 0.28 1.06 0.00 0.00 176.91 178.42 1s5h h VAL 97 N -0.39 1.22 -0.79 -2.22 2.07 -1.00 0.19 116.25 115.32 1s5h h VAL 97 Ca 0.02 -0.50 -0.04 0.00 0.82 0.00 0.00 66.70 67.00 1s5h h VAL 97 Cb 0.41 0.20 -0.04 0.00 -1.52 0.00 0.00 31.29 30.34 1s5h h VAL 97 CO -0.11 0.23 0.34 0.00 0.02 0.00 0.00 177.57 178.05 1s5h h ALA 98 N 1.23 1.03 0.08 1.67 0.00 -0.76 0.01 119.26 122.52 1s5h h ALA 98 Ca 0.27 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 1s5h h ALA 98 Cb -0.01 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.47 1s5h h ALA 98 CO -0.05 0.64 -0.04 0.78 0.00 0.00 0.00 179.25 180.58 1s5h h GLY 99 N 1.14 -0.12 0.60 0.00 0.00 -0.61 -0.33 103.07 103.76 1s5h h GLY 99 Ca 0.27 0.04 0.05 0.00 0.00 0.00 0.00 47.33 47.69 1s5h h GLY 99 CO -0.03 -0.04 0.11 -2.22 0.00 0.00 0.00 176.54 174.36 1s5h h ILE 100 N -0.52 0.85 -0.23 2.60 2.04 -0.89 -0.48 117.51 120.88 1s5h h ILE 100 Ca -0.01 -0.09 -0.00 0.00 1.00 0.00 0.00 64.86 65.76 1s5h h ILE 100 Cb 0.44 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 37.08 1s5h h ILE 100 CO 0.02 0.05 0.14 0.74 0.00 0.00 0.00 178.15 179.09 1s5h h THR 101 N 0.25 1.09 0.27 -0.27 2.02 -1.01 0.99 112.91 116.25 1s5h h THR 101 Ca 0.18 -0.21 -0.01 0.00 0.77 0.00 0.00 66.41 67.14 1s5h h THR 101 Cb 0.19 0.81 0.00 0.00 -1.74 0.00 0.00 68.15 67.41 1s5h h THR 101 CO -0.21 0.08 -0.13 0.28 0.37 0.00 0.00 175.52 175.91 1s5h h SER 102 N 0.29 -0.31 -0.17 4.18 0.02 -0.68 0.10 113.55 116.98 1s5h h SER 102 Ca 0.08 -0.03 -0.09 0.00 -0.84 0.00 0.00 61.79 60.92 1s5h h SER 102 Cb 0.01 0.08 -0.02 0.00 0.14 0.00 0.00 62.40 62.62 1s5h h SER 102 CO -0.02 -0.17 -0.17 -0.26 -1.14 0.00 0.00 176.83 175.07 1s5h h PHE 103 N -0.42 0.64 -0.48 3.45 -1.00 -1.09 -2.03 116.94 116.01 1s5h h PHE 103 Ca -0.04 -0.12 -0.04 0.00 2.81 0.00 0.00 57.97 60.58 1s5h h PHE 103 Cb 0.32 -0.16 -0.02 0.00 3.61 0.00 0.00 35.95 39.69 1s5h h PHE 103 CO -0.04 0.72 0.12 0.78 -1.61 0.00 0.00 178.31 178.27 1s5h h GLY 104 N 0.97 0.77 1.86 -1.45 0.00 -0.58 -1.83 103.07 102.81 1s5h h GLY 104 Ca 0.09 -0.42 -0.10 0.00 0.00 0.00 0.00 47.33 46.89 1s5h h GLY 104 CO 0.04 0.40 -0.41 -2.00 0.00 0.00 0.00 176.54 174.57 1s5h h LEU 105 N 0.70 0.17 -0.39 3.11 6.46 -0.11 -1.99 115.31 123.25 1s5h h LEU 105 Ca 0.16 -0.07 -0.12 0.00 -0.12 0.00 0.00 57.88 57.73 1s5h h LEU 105 Cb 0.25 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.13 1s5h h LEU 105 CO -0.00 0.56 -0.23 0.58 -0.62 0.00 0.00 178.44 178.73 1s5h h VAL 106 N 0.14 1.28 -0.69 1.05 2.07 -0.74 -2.07 116.25 117.28 1s5h h VAL 106 Ca 0.01 -1.38 0.03 0.00 0.82 0.00 0.00 66.70 66.18 1s5h h VAL 106 Cb 0.79 1.32 -0.04 0.00 -1.52 0.00 0.00 31.29 31.83 1s5h h VAL 106 CO 0.06 0.46 0.44 0.74 0.02 0.00 0.00 177.57 179.29 1s5h h THR 107 N 0.66 1.10 -0.13 2.57 2.02 -1.04 -0.36 112.91 117.73 1s5h h THR 107 Ca 0.08 -0.29 -0.06 0.00 0.77 0.00 0.00 66.41 66.91 1s5h h THR 107 Cb 0.80 0.17 -0.01 0.00 -1.74 0.00 0.00 68.15 67.36 1s5h h THR 107 CO 0.07 0.16 -0.20 0.00 0.37 0.00 0.00 175.52 175.91 1s5h h ALA 108 N 1.29 1.42 -0.21 6.16 0.00 -1.21 -0.61 119.26 126.11 1s5h h ALA 108 Ca 0.28 -0.25 -0.20 0.00 0.00 0.00 0.00 54.91 54.73 1s5h h ALA 108 Cb 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.72 1s5h h ALA 108 CO -0.10 0.41 -0.66 0.00 0.00 0.00 0.00 179.25 178.89 1s5h h ALA 109 N 1.59 0.42 -0.64 0.00 0.00 -0.64 -1.90 119.26 118.11 1s5h h ALA 109 Ca 0.04 -0.56 -0.08 0.00 0.00 0.00 0.00 54.91 54.31 1s5h h ALA 109 Cb 0.48 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.19 1s5h h ALA 109 CO 0.03 0.69 0.08 -0.07 0.00 0.00 0.00 179.25 179.98 1s5h h LEU 110 N 0.58 1.02 -0.44 0.00 3.38 -0.63 -1.42 115.31 117.80 1s5h h LEU 110 Ca -0.02 -0.25 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 1s5h h LEU 110 Cb 1.27 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 41.73 1s5h h LEU 110 CO 0.14 1.02 0.18 0.00 0.09 0.00 0.00 178.44 179.87 1s5h h ALA 111 N 1.09 0.57 -0.72 1.53 0.00 -1.00 -1.25 119.26 119.48 1s5h h ALA 111 Ca 0.19 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1s5h h ALA 111 Cb 0.45 -0.17 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 1s5h h ALA 111 CO 0.02 0.17 0.46 1.15 0.00 0.00 0.00 179.25 181.04 1s5h h THR 112 N 0.57 1.20 -0.20 0.00 2.02 -1.12 0.21 112.91 115.59 1s5h h THR 112 Ca 0.15 -0.39 0.00 0.00 0.77 0.00 0.00 66.41 66.94 1s5h h THR 112 Cb 0.18 0.16 -0.01 0.00 -1.74 0.00 0.00 68.15 66.74 1s5h h THR 112 CO -0.01 0.20 0.12 -0.25 0.37 0.00 0.00 175.52 175.95 1s5h h TRP 113 N 0.98 0.23 -0.52 3.16 7.01 -0.92 0.10 115.95 126.00 1s5h h TRP 113 Ca 0.26 0.01 -0.10 0.00 2.11 0.00 0.00 58.89 61.17 1s5h h TRP 113 Cb -0.08 -0.08 -0.02 0.00 -2.10 0.00 0.00 29.16 26.89 1s5h h TRP 113 CO -0.02 0.15 -0.06 0.74 -2.79 0.00 0.00 178.44 176.46 1s5h h PHE 114 N 0.26 1.01 -0.65 2.65 0.04 -0.81 -1.57 116.94 117.86 1s5h h PHE 114 Ca 0.07 -0.18 -0.04 0.00 2.80 0.00 0.00 57.97 60.62 1s5h h PHE 114 Cb -0.02 -0.26 -0.03 0.00 2.20 0.00 0.00 35.95 37.84 1s5h h PHE 114 CO -0.07 0.94 0.27 0.28 -0.60 0.00 0.00 178.31 179.13 1s5h h VAL 115 N 0.84 1.24 -0.20 -0.55 2.07 -0.27 -0.58 116.25 118.80 1s5h h VAL 115 Ca 0.14 -0.74 -0.02 0.00 0.82 0.00 0.00 66.70 66.91 1s5h h VAL 115 Cb 0.58 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 1s5h h VAL 115 CO 0.04 0.29 0.04 1.23 0.02 0.00 0.00 177.57 179.18 1s5h h GLY 116 N 0.92 0.35 1.00 2.17 0.00 -0.80 -1.41 103.07 105.31 1s5h h GLY 116 Ca 0.22 -0.23 -0.01 0.00 0.00 0.00 0.00 47.33 47.31 1s5h h GLY 116 CO -0.02 0.21 0.36 0.07 0.00 0.00 0.00 176.54 177.16 1s5h h ARG 117 N 0.12 0.91 -0.28 4.80 0.11 -1.17 -2.41 114.38 116.47 1s5h h ARG 117 Ca 0.06 -0.11 -0.10 0.00 0.10 0.00 0.00 59.98 59.94 1s5h h ARG 117 Cb 0.30 -0.18 -0.01 0.00 1.11 0.00 0.00 29.97 31.19 1s5h h ARG 117 CO 0.00 0.69 -0.23 1.49 0.10 0.00 0.00 179.97 182.02 1s5h h GLU 118 N 0.89 0.54 -0.58 0.08 4.57 -1.02 -1.39 114.58 117.66 1s5h h GLU 118 Ca 0.23 -0.20 -0.05 0.00 -1.18 0.00 0.00 59.36 58.16 1s5h h GLU 118 Cb 0.04 -0.03 -0.03 0.00 -0.16 0.00 0.00 28.75 28.57 1s5h h GLU 118 CO -0.04 0.73 0.17 1.96 -1.18 0.00 0.00 179.01 180.66 1s5h h GLN 119 N 0.47 0.88 0.12 1.92 7.50 -0.92 -1.43 115.11 123.66 1s5h h GLN 119 Ca 0.07 -0.17 -0.01 0.00 0.50 0.00 0.00 58.65 59.05 1s5h h GLN 119 Cb 0.66 -0.14 0.00 0.00 0.05 0.00 0.00 27.48 28.06 1s5h h GLN 119 CO 0.05 0.77 -0.06 0.93 -1.50 0.00 0.00 178.83 179.02 1s5h h GLU 120 N 0.86 -0.15 -0.03 1.46 5.08 -1.07 -0.33 114.58 120.39 1s5h h GLU 120 Ca 0.19 0.01 0.01 0.00 -1.00 0.00 0.00 59.36 58.57 1s5h h GLU 120 Cb 0.26 0.03 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 1s5h h GLU 120 CO -0.01 0.17 0.12 -0.09 -1.00 0.00 0.00 179.01 178.21 1s5h h ARG 121 N -0.49 0.00 -0.12 2.33 2.43 -1.05 0.73 114.38 118.22 1s5h h ARG 121 Ca -0.02 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1s5h h ARG 121 Cb 0.39 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.94 1s5h h ARG 121 CO 0.03 0.00 0.00 0.54 -1.51 0.00 0.00 179.97 179.03 1s5h n ARG 122 N -3.19 2.06 -2.81 0.20 1.74 -0.56 -4.95 116.66 109.16 1s5h n ARG 122 Ca -0.02 -1.57 -0.16 0.00 -0.77 0.00 0.00 57.85 55.34 1s5h n ARG 122 Cb 0.20 -1.46 0.03 0.00 -1.02 0.00 0.00 32.46 30.20 1s5h n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1s5h n GLY 123 N 1.29 -0.17 0.29 -0.13 0.00 0.26 -5.07 105.19 101.66 1s5h n GLY 123 Ca 0.17 -0.13 0.04 0.00 0.00 0.00 0.00 46.02 46.09 1s5h n GLY 123 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93