#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r3i s ALA 23 N 0.00 2.69 0.03 -0.43 0.00 -1.26 -4.90 121.76 117.89 1r3i s ALA 23 Ca 0.00 0.39 -0.09 0.00 0.00 0.00 0.00 51.96 52.26 1r3i s ALA 23 Cb 0.00 -3.24 -0.04 0.00 0.00 0.00 0.00 23.12 19.84 1r3i s ALA 23 CO 0.00 -0.92 1.14 1.25 0.00 0.00 0.00 175.76 177.24 1r3i h LEU 24 N 0.28 -0.40 -0.99 0.00 5.85 -2.04 -1.99 115.31 116.02 1r3i h LEU 24 Ca -0.47 0.04 0.34 0.00 0.84 0.00 0.00 57.88 58.63 1r3i h LEU 24 Cb 1.22 0.14 -0.16 0.00 0.37 0.00 0.00 40.66 42.24 1r3i h LEU 24 CO 0.57 -0.16 0.51 1.12 -0.34 0.00 0.00 178.44 180.14 1r3i h HIS 25 N -0.22 0.81 -0.33 1.25 2.07 -1.95 0.32 115.15 117.09 1r3i h HIS 25 Ca -0.01 0.04 -0.17 0.00 -2.85 0.00 0.00 60.37 57.38 1r3i h HIS 25 Cb 0.21 -0.19 -0.00 0.00 2.57 0.00 0.00 27.41 30.00 1r3i h HIS 25 CO -0.25 -0.28 -0.46 -1.49 -3.07 0.00 0.00 177.93 172.39 1r3i h TRP 26 N 0.21 1.10 -0.55 6.12 -0.00 -1.87 -1.06 115.95 119.89 1r3i h TRP 26 Ca 0.74 -0.36 -0.10 0.00 -0.00 0.00 0.00 58.89 59.17 1r3i h TRP 26 Cb 1.77 -0.22 -0.02 0.00 -0.00 0.00 0.00 29.16 30.69 1r3i h TRP 26 CO -0.05 1.19 -0.06 0.00 -0.00 0.00 0.00 178.44 179.52 1r3i h ARG 27 N 0.69 1.01 -0.69 0.49 3.08 0.24 -2.03 114.38 117.18 1r3i h ARG 27 Ca 0.04 -0.35 -0.06 0.00 0.07 0.00 0.00 59.98 59.68 1r3i h ARG 27 Cb 1.06 -0.08 -0.03 0.00 0.08 0.00 0.00 29.97 31.00 1r3i h ARG 27 CO 0.11 1.04 0.21 0.00 -1.07 0.00 0.00 179.97 180.25 1r3i h ALA 28 N 0.94 1.07 -0.27 0.04 0.00 -0.63 0.02 119.26 120.43 1r3i h ALA 28 Ca 0.15 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 54.85 1r3i h ALA 28 Cb 0.62 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1r3i h ALA 28 CO 0.04 0.63 0.16 0.00 0.00 0.00 0.00 179.25 180.08 1r3i h ALA 29 N 1.20 0.34 0.03 0.00 0.00 -0.87 0.13 119.26 120.08 1r3i h ALA 29 Ca 0.22 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 1r3i h ALA 29 Cb 0.30 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1r3i h ALA 29 CO -0.01 -0.22 -0.01 0.78 0.00 0.00 0.00 179.25 179.79 1r3i h GLY 30 N 0.32 -0.04 0.43 0.00 0.00 -0.95 -2.11 103.07 100.73 1r3i h GLY 30 Ca 0.11 0.01 0.10 0.00 0.00 0.00 0.00 47.33 47.55 1r3i h GLY 30 CO -0.05 -0.01 0.35 0.00 0.00 0.00 0.00 176.54 176.83 1r3i h ALA 31 N 0.85 0.99 -0.45 3.60 0.00 -0.76 -0.02 119.26 123.48 1r3i h ALA 31 Ca -0.00 0.06 -0.00 0.00 0.00 0.00 0.00 54.91 54.97 1r3i h ALA 31 Cb 0.11 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1r3i h ALA 31 CO 0.01 -0.06 0.28 0.00 0.00 0.00 0.00 179.25 179.47 1r3i h ALA 32 N 1.44 1.64 -0.11 0.00 0.00 -0.48 0.11 119.26 121.86 1r3i h ALA 32 Ca 0.36 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.17 1r3i h ALA 32 Cb 0.40 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 1r3i h ALA 32 CO -0.28 0.32 -0.13 1.15 0.00 0.00 0.00 179.25 180.31 1r3i h THR 33 N 0.61 1.36 -0.58 0.00 2.02 -0.34 -0.69 112.91 115.30 1r3i h THR 33 Ca 0.16 -1.30 -0.06 0.00 0.77 0.00 0.00 66.41 65.98 1r3i h THR 33 Cb -0.03 1.96 -0.02 0.00 -1.74 0.00 0.00 68.15 68.31 1r3i h THR 33 CO -0.03 0.38 0.12 0.58 0.37 0.00 0.00 175.52 176.94 1r3i h VAL 34 N -0.11 1.25 -0.08 3.16 2.07 -1.05 -1.20 116.25 120.29 1r3i h VAL 34 Ca 0.02 -0.93 -0.08 0.00 0.82 0.00 0.00 66.70 66.53 1r3i h VAL 34 Cb 0.66 0.74 -0.01 0.00 -1.52 0.00 0.00 31.29 31.16 1r3i h VAL 34 CO 0.03 0.34 -0.34 0.25 0.02 0.00 0.00 177.57 177.87 1r3i h LEU 35 N 0.84 0.15 -0.25 2.57 5.85 -0.99 -1.57 115.31 121.92 1r3i h LEU 35 Ca 0.18 -0.05 -0.13 0.00 0.84 0.00 0.00 57.88 58.72 1r3i h LEU 35 Cb 0.37 -0.04 -0.00 0.00 0.37 0.00 0.00 40.66 41.36 1r3i h LEU 35 CO 0.01 0.49 -0.34 0.25 -0.34 0.00 0.00 178.44 178.51 1r3i h LEU 36 N 0.13 0.72 -1.03 2.25 5.85 -0.71 -1.41 115.31 121.12 1r3i h LEU 36 Ca 0.02 -0.51 0.01 0.00 0.84 0.00 0.00 57.88 58.24 1r3i h LEU 36 Cb 0.67 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.45 1r3i h LEU 36 CO 0.05 1.09 0.66 0.58 -0.34 0.00 0.00 178.44 180.47 1r3i h VAL 37 N 0.38 1.25 -0.56 1.05 2.07 -0.92 0.25 116.25 119.76 1r3i h VAL 37 Ca 0.03 -0.46 -0.09 0.00 0.82 0.00 0.00 66.70 67.00 1r3i h VAL 37 Cb 0.92 -0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.47 1r3i h VAL 37 CO 0.08 0.24 -0.01 0.40 0.02 0.00 0.00 177.57 178.30 1r3i h ILE 38 N 1.34 1.27 -0.43 4.57 2.04 -1.12 -2.06 117.51 123.11 1r3i h ILE 38 Ca 0.36 -1.14 -0.10 0.00 1.00 0.00 0.00 64.86 64.99 1r3i h ILE 38 Cb -0.15 0.89 -0.02 0.00 -0.74 0.00 0.00 36.82 36.80 1r3i h ILE 38 CO -0.08 0.41 -0.13 0.58 0.00 0.00 0.00 178.15 178.93 1r3i h VAL 39 N 0.87 1.26 0.02 1.67 2.07 -0.74 -0.35 116.25 121.06 1r3i h VAL 39 Ca 0.16 -1.20 -0.00 0.00 0.82 0.00 0.00 66.70 66.48 1r3i h VAL 39 Cb 0.56 1.07 0.00 0.00 -1.52 0.00 0.00 31.29 31.40 1r3i h VAL 39 CO 0.03 0.41 -0.01 -0.07 0.02 0.00 0.00 177.57 177.95 1r3i h LEU 40 N 0.71 -0.02 0.27 2.57 3.38 -0.73 0.46 115.31 121.94 1r3i h LEU 40 Ca 0.12 -0.15 -0.01 0.00 0.09 0.00 0.00 57.88 57.93 1r3i h LEU 40 Cb 0.61 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1r3i h LEU 40 CO 0.04 0.13 -0.13 -0.07 0.09 0.00 0.00 178.44 178.51 1r3i h LEU 41 N -0.18 -0.30 -0.94 1.67 3.38 -1.29 0.16 115.31 117.80 1r3i h LEU 41 Ca -0.00 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 57.93 1r3i h LEU 41 Cb 0.17 0.08 -0.05 0.00 0.09 0.00 0.00 40.66 40.95 1r3i h LEU 41 CO 0.00 -0.16 0.58 0.00 0.09 0.00 0.00 178.44 178.95 1r3i h ALA 42 N 0.30 1.20 -0.69 1.53 0.00 -1.04 -1.59 119.26 118.97 1r3i h ALA 42 Ca -0.04 -0.10 -0.06 0.00 0.00 0.00 0.00 54.91 54.72 1r3i h ALA 42 Cb 0.32 -0.38 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1r3i h ALA 42 CO 0.06 0.65 0.20 0.78 0.00 0.00 0.00 179.25 180.94 1r3i h GLY 43 N 1.30 1.15 0.98 0.00 0.00 0.18 0.10 103.07 106.78 1r3i h GLY 43 Ca 0.34 -0.68 -0.03 0.00 0.00 0.00 0.00 47.33 46.97 1r3i h GLY 43 CO -0.07 0.63 0.24 1.76 0.00 0.00 0.00 176.54 179.11 1r3i h SER 44 N 1.02 0.72 0.11 0.19 0.02 -0.08 0.32 113.55 115.85 1r3i h SER 44 Ca 0.22 -0.15 -0.01 0.00 -0.84 0.00 0.00 61.79 61.02 1r3i h SER 44 Cb 0.31 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 62.67 1r3i h SER 44 CO -0.00 0.67 -0.05 0.22 -1.14 0.00 0.00 176.83 176.52 1r3i h TYR 45 N 0.72 -0.13 -0.15 3.45 3.20 -0.94 -3.05 116.97 120.07 1r3i h TYR 45 Ca 0.18 -0.00 -0.08 0.00 3.14 0.00 0.00 58.73 61.97 1r3i h TYR 45 Cb 0.16 0.04 -0.01 0.00 1.54 0.00 0.00 36.73 38.46 1r3i h TYR 45 CO 0.00 0.12 -0.25 -0.07 -1.64 0.00 0.00 178.16 176.32 1r3i h LEU 46 N -0.38 0.27 0.09 2.82 3.38 -0.73 -2.50 115.31 118.26 1r3i h LEU 46 Ca -0.01 -0.08 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 1r3i h LEU 46 Cb 0.31 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 1r3i h LEU 46 CO 0.02 0.53 -0.05 0.00 0.09 0.00 0.00 178.44 179.03 1r3i h ALA 47 N 1.50 -0.12 -0.30 1.53 0.00 -0.92 0.11 119.26 121.06 1r3i h ALA 47 Ca 0.04 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1r3i h ALA 47 Cb 0.58 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 1r3i h ALA 47 CO 0.04 -0.57 0.17 0.28 0.00 0.00 0.00 179.25 179.17 1r3i h VAL 48 N -0.12 1.03 -0.88 0.00 2.07 -1.44 0.12 116.25 117.03 1r3i h VAL 48 Ca -0.01 -0.12 0.07 0.00 0.82 0.00 0.00 66.70 67.46 1r3i h VAL 48 Cb 0.10 0.64 -0.07 0.00 -1.52 0.00 0.00 31.29 30.45 1r3i h VAL 48 CO 0.01 0.06 0.54 0.25 0.02 0.00 0.00 177.57 178.46 1r3i h LEU 49 N 0.35 0.84 -0.06 2.57 5.85 -1.15 -1.65 115.31 122.06 1r3i h LEU 49 Ca 0.12 0.03 -0.24 0.00 0.84 0.00 0.00 57.88 58.62 1r3i h LEU 49 Cb 0.00 -0.15 -0.00 0.00 0.37 0.00 0.00 40.66 40.89 1r3i h LEU 49 CO -0.06 0.51 -1.06 0.00 -0.34 0.00 0.00 178.44 177.50 1r3i h ALA 50 N 1.43 0.28 0.13 1.25 0.00 -0.33 -3.37 119.26 118.65 1r3i h ALA 50 Ca 0.40 -0.80 -0.28 0.00 0.00 0.00 0.00 54.91 54.23 1r3i h ALA 50 Cb 0.24 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1r3i h ALA 50 CO -0.20 0.92 -1.31 0.93 0.00 0.00 0.00 179.25 179.60 1r3i h GLU 51 N 0.13 0.27 -6.80 0.00 4.39 -0.49 -3.44 114.58 108.63 1r3i h GLU 51 Ca -0.09 -0.46 -0.53 0.00 0.34 0.00 0.00 59.36 58.62 1r3i h GLU 51 Cb 1.74 0.17 0.07 0.00 -0.10 0.00 0.00 28.75 30.63 1r3i h GLU 51 CO 0.17 1.19 0.76 1.03 -1.16 0.00 0.00 179.01 181.00 1r3i s ARG 52 N -2.65 4.25 0.00 2.33 0.52 -0.65 -1.74 118.95 121.02 1r3i s ARG 52 Ca -0.05 2.35 0.00 0.00 -0.52 0.00 0.00 55.73 57.51 1r3i s ARG 52 Cb 0.07 -3.08 0.00 0.00 0.52 0.00 0.00 34.95 32.46 1r3i s ARG 52 CO 0.88 -0.42 0.00 0.41 0.02 0.00 0.00 175.30 176.19 1r3i n GLY 53 N 1.78 2.37 3.45 -3.53 0.00 -1.26 -4.98 105.19 103.02 1r3i n GLY 53 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.66 1r3i n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3i s ALA 54 N -2.37 3.40 0.28 4.61 0.00 -0.71 -5.06 121.76 121.91 1r3i s ALA 54 Ca 0.00 -1.60 -0.30 0.00 0.00 0.00 0.00 51.96 50.06 1r3i s ALA 54 Cb 0.00 -2.68 -0.12 0.00 0.00 0.00 0.00 23.12 20.31 1r3i s ALA 54 CO 0.00 -1.25 1.46 -2.30 0.00 0.00 0.00 175.76 173.67 1r3i n PRO 55 N 5.08 2.32 0.00 0.00 -0.02 -1.26 -1.96 135.00 139.15 1r3i n PRO 55 Ca -0.12 0.82 0.00 0.00 -2.02 0.00 0.00 63.50 62.18 1r3i n PRO 55 Cb 0.48 -2.51 0.00 0.00 -0.02 0.00 0.00 33.50 31.44 1r3i n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r3i n GLY 56 N 1.86 3.28 3.77 -1.23 0.00 -1.26 -5.05 105.19 106.56 1r3i n GLY 56 Ca 0.09 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.70 1r3i n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3i s ALA 57 N -2.43 3.62 -0.15 4.61 0.00 -0.83 -4.93 121.76 121.64 1r3i s ALA 57 Ca 0.00 1.60 0.07 0.00 0.00 0.00 0.00 51.96 53.62 1r3i s ALA 57 Cb 0.00 -3.63 -0.09 0.00 0.00 0.00 0.00 23.12 19.40 1r3i s ALA 57 CO 0.00 -1.07 0.21 1.04 0.00 0.00 0.00 175.76 175.94 1r3i n GLN 58 N 0.79 2.36 -1.53 0.00 6.02 -1.26 -4.70 117.38 119.06 1r3i n GLN 58 Ca 0.02 -0.03 -0.36 0.00 -0.01 0.00 0.00 57.00 56.62 1r3i n GLN 58 Cb 0.39 -1.00 -0.04 0.00 1.02 0.00 0.00 30.24 30.61 1r3i n GLN 58 CO 0.00 0.00 0.00 -0.11 -1.01 0.00 0.00 177.06 175.94 1r3i n LEU 59 N -1.46 8.01 -0.15 1.08 7.94 -1.26 -4.49 117.00 126.65 1r3i n LEU 59 Ca -0.00 -4.41 0.01 0.00 -1.11 0.00 0.00 56.01 50.51 1r3i n LEU 59 Cb 0.14 -1.45 0.03 0.00 0.53 0.00 0.00 43.42 42.67 1r3i n LEU 59 CO 0.14 2.01 0.49 2.30 -1.11 0.00 0.00 177.39 181.22 1r3i n ILE 60 N 2.63 0.81 -4.18 1.96 -5.35 -1.26 -3.99 119.36 109.97 1r3i n ILE 60 Ca 0.67 -0.90 -0.19 0.00 -0.27 0.00 0.00 62.75 62.07 1r3i n ILE 60 Cb 0.33 0.61 -0.12 0.00 -1.74 0.00 0.00 39.64 38.72 1r3i n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1r3i s THR 61 N -0.85 1.13 0.15 7.28 -4.23 -1.26 -4.96 115.64 112.90 1r3i s THR 61 Ca 0.05 -1.30 -0.13 0.00 -1.18 0.00 0.00 61.69 59.13 1r3i s THR 61 Cb 0.03 -1.09 0.02 0.00 1.34 0.00 0.00 72.50 72.80 1r3i s THR 61 CO 0.04 -0.21 1.62 1.88 -0.54 0.00 0.00 174.62 177.41 1r3i h TYR 62 N 4.31 0.87 -0.13 3.99 -1.99 -1.95 -1.89 116.97 120.18 1r3i h TYR 62 Ca -0.41 -0.13 0.03 0.00 2.00 0.00 0.00 58.73 60.22 1r3i h TYR 62 Cb 1.19 -0.24 -0.02 0.00 2.00 0.00 0.00 36.73 39.66 1r3i h TYR 62 CO 0.63 0.81 -0.02 -1.35 -0.00 0.00 0.00 178.16 178.22 1r3i h PRO 63 N 0.68 0.02 0.00 4.88 0.11 -1.98 -0.31 132.00 135.40 1r3i h PRO 63 Ca 0.14 -0.00 -0.12 0.00 0.11 0.00 0.00 66.00 66.13 1r3i h PRO 63 Cb 0.42 -0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.51 1r3i h PRO 63 CO 0.01 0.01 -0.59 0.07 -0.21 0.00 0.00 178.00 177.30 1r3i h ARG 64 N 0.02 0.00 -0.76 1.05 0.11 -1.99 -2.79 114.38 110.01 1r3i h ARG 64 Ca 0.06 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.11 1r3i h ARG 64 Cb 0.09 0.00 -0.04 0.00 1.11 0.00 0.00 29.97 31.14 1r3i h ARG 64 CO -0.13 0.59 0.34 0.00 0.10 0.00 0.00 179.97 180.87 1r3i h ALA 65 N 1.41 1.16 -0.45 0.08 0.00 -0.91 0.19 119.26 120.75 1r3i h ALA 65 Ca -0.01 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.67 1r3i h ALA 65 Cb 1.09 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 1r3i h ALA 65 CO 0.08 0.62 -0.01 1.25 0.00 0.00 0.00 179.25 181.19 1r3i h LEU 66 N 1.09 0.72 -0.50 0.00 5.85 -0.81 0.29 115.31 121.94 1r3i h LEU 66 Ca 0.26 -0.17 -0.07 0.00 0.84 0.00 0.00 57.88 58.74 1r3i h LEU 66 Cb 0.15 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.97 1r3i h LEU 66 CO -0.03 0.79 0.02 -0.25 -0.34 0.00 0.00 178.44 178.63 1r3i h TRP 67 N 0.70 0.94 -0.54 1.25 -0.00 -1.06 -2.08 115.95 115.16 1r3i h TRP 67 Ca 0.14 -0.15 0.01 0.00 -0.00 0.00 0.00 58.89 58.88 1r3i h TRP 67 Cb 0.44 -0.25 -0.03 0.00 -0.00 0.00 0.00 29.16 29.32 1r3i h TRP 67 CO 0.02 0.88 0.36 2.35 -0.00 0.00 0.00 178.44 182.04 1r3i h TRP 68 N 0.74 0.67 -0.80 2.65 7.01 -0.15 -1.92 115.95 124.15 1r3i h TRP 68 Ca 0.15 0.02 -0.03 0.00 2.11 0.00 0.00 58.89 61.13 1r3i h TRP 68 Cb 0.48 -0.23 -0.04 0.00 -2.10 0.00 0.00 29.16 27.28 1r3i h TRP 68 CO 0.04 0.42 0.39 0.66 -2.79 0.00 0.00 178.44 177.16 1r3i h SER 69 N 0.72 1.04 -0.49 2.65 4.64 -0.69 -1.68 113.55 119.75 1r3i h SER 69 Ca 0.20 -0.12 -0.08 0.00 -0.47 0.00 0.00 61.79 61.33 1r3i h SER 69 Cb -0.08 -0.27 -0.02 0.00 -0.31 0.00 0.00 62.40 61.73 1r3i h SER 69 CO -0.05 0.87 0.01 0.58 -0.87 0.00 0.00 176.83 177.37 1r3i h VAL 70 N 1.14 1.26 0.00 0.95 2.07 -1.01 -0.46 116.25 120.20 1r3i h VAL 70 Ca 0.28 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 66.74 1r3i h VAL 70 Cb 0.10 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 30.85 1r3i h VAL 70 CO -0.04 0.37 0.00 -1.84 0.02 0.00 0.00 177.57 176.08 1r3i n GLU 71 N -4.34 0.10 -0.07 1.57 0.28 -0.75 -1.79 120.64 115.63 1r3i n GLU 71 Ca 0.01 0.08 -0.22 0.00 -0.16 0.00 0.00 57.16 56.86 1r3i n GLU 71 Cb 0.31 -1.50 -0.12 0.00 1.43 0.00 0.00 31.44 31.55 1r3i n GLU 71 CO 0.00 0.00 0.00 2.41 -0.16 0.00 0.00 177.13 179.38 1r3i n THR 72 N -1.44 1.63 -0.28 3.84 -1.04 -0.66 -1.08 114.28 115.24 1r3i n THR 72 Ca 0.07 -0.30 0.04 0.00 -2.04 0.00 0.00 64.05 61.83 1r3i n THR 72 Cb 0.26 -1.90 0.26 0.00 -1.82 0.00 0.00 70.33 67.12 1r3i n THR 72 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 1r3i h ALA 73 N -0.30 1.54 0.00 2.41 0.00 -0.96 -0.59 119.26 121.36 1r3i h ALA 73 Ca -0.41 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.48 1r3i h ALA 73 Cb 1.61 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 19.14 1r3i h ALA 73 CO -0.11 0.33 -0.35 0.25 0.00 0.00 0.00 179.25 179.36 1r3i n THR 74 N -4.49 0.15 -1.08 0.00 -2.24 -0.74 -3.71 114.28 102.18 1r3i n THR 74 Ca 0.13 -0.10 -0.03 0.00 -2.27 0.00 0.00 64.05 61.79 1r3i n THR 74 Cb 0.20 -0.12 -0.01 0.00 -2.10 0.00 0.00 70.33 68.30 1r3i n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1r3i n THR 75 N -1.73 0.00 -0.22 4.28 -2.24 -0.23 -4.91 114.28 109.23 1r3i n THR 75 Ca 0.05 0.00 -0.07 0.00 -2.27 0.00 0.00 64.05 61.76 1r3i n THR 75 Cb 0.37 -0.68 0.03 0.00 -2.10 0.00 0.00 70.33 67.96 1r3i n THR 75 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1r3i h VAL 76 N 0.00 1.23 -7.00 2.28 2.07 -1.66 -3.47 116.25 109.70 1r3i h VAL 76 Ca -0.06 -0.74 -0.60 0.00 0.82 0.00 0.00 66.70 66.13 1r3i h VAL 76 Cb 0.52 0.57 -0.06 0.00 -1.52 0.00 0.00 31.29 30.80 1r3i h VAL 76 CO 0.08 0.29 -0.98 0.61 0.02 0.00 0.00 177.57 177.59 1r3i n GLY 77 N -0.81 -0.66 0.46 2.17 0.00 -0.24 -4.83 105.19 101.29 1r3i n GLY 77 Ca 0.04 0.29 0.28 0.00 0.00 0.00 0.00 46.02 46.63 1r3i n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1r3i h TYR 78 N -2.36 0.29 0.00 1.61 -1.99 -1.91 -3.45 116.97 109.16 1r3i h TYR 78 Ca -0.69 0.01 0.00 0.00 2.00 0.00 0.00 58.73 60.05 1r3i h TYR 78 Cb 1.37 -0.09 0.00 0.00 2.00 0.00 0.00 36.73 40.01 1r3i h TYR 78 CO 0.39 0.03 0.00 0.41 -0.00 0.00 0.00 178.16 178.99 1r3i n GLY 79 N -1.63 0.90 0.22 3.88 0.00 -1.26 -4.95 105.19 102.35 1r3i n GLY 79 Ca 0.24 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.38 1r3i n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1r3i h ASP 80 N 0.00 0.00 -3.88 1.61 2.03 -2.02 -3.45 116.42 110.71 1r3i h ASP 80 Ca 0.00 0.00 -0.15 0.00 -0.73 0.00 0.00 57.03 56.15 1r3i h ASP 80 Cb 0.00 0.00 -0.25 0.00 -0.83 0.00 0.00 39.33 38.25 1r3i h ASP 80 CO 0.00 0.00 -0.35 -0.76 -1.03 0.00 0.00 179.24 177.10 1r3i s LEU 81 N -6.12 0.80 -0.17 0.15 1.43 -1.26 -5.04 118.68 108.47 1r3i s LEU 81 Ca 0.07 0.61 -0.30 0.00 -1.03 0.00 0.00 54.13 53.49 1r3i s LEU 81 Cb 0.06 1.08 0.13 0.00 0.03 0.00 0.00 46.19 47.48 1r3i s LEU 81 CO 0.66 -0.12 1.00 -0.72 0.23 0.00 0.00 176.35 177.40 1r3i s TYR 82 N 0.12 -0.37 0.47 0.29 -0.85 -1.26 -4.96 117.35 110.79 1r3i s TYR 82 Ca -0.00 0.67 -0.22 0.00 -0.52 0.00 0.00 57.07 56.99 1r3i s TYR 82 Cb -0.02 0.44 -0.07 0.00 0.38 0.00 0.00 41.96 42.69 1r3i s TYR 82 CO 0.01 -0.33 1.15 -1.25 -1.52 0.00 0.00 175.55 173.61 1r3i s PRO 83 N -0.99 3.70 0.00 -3.49 0.04 -1.26 -4.65 135.00 128.36 1r3i s PRO 83 Ca -0.01 1.72 0.04 0.00 0.04 0.00 0.00 61.00 62.78 1r3i s PRO 83 Cb -0.01 -2.33 -0.03 0.00 0.04 0.00 0.00 34.50 32.17 1r3i s PRO 83 CO 0.01 -0.58 0.21 1.33 0.04 0.00 0.00 177.00 178.01 1r3i n VAL 84 N -0.63 0.00 -3.93 -0.36 0.24 -1.26 -4.82 118.33 107.57 1r3i n VAL 84 Ca 0.08 -0.42 -0.21 0.00 -2.04 0.00 0.00 64.34 61.75 1r3i n VAL 84 Cb 0.49 1.01 -0.03 0.00 -1.47 0.00 0.00 33.84 33.84 1r3i n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1r3i s THR 85 N -1.25 4.48 0.10 3.34 -4.23 -1.26 -5.00 115.64 111.83 1r3i s THR 85 Ca 0.02 -1.22 -0.27 0.00 -1.18 0.00 0.00 61.69 59.04 1r3i s THR 85 Cb 0.03 -3.50 -0.10 0.00 1.34 0.00 0.00 72.50 70.26 1r3i s THR 85 CO 0.15 -0.29 1.65 0.25 -0.54 0.00 0.00 174.62 175.84 1r3i h LEU 86 N 1.27 -0.66 -1.06 4.79 5.85 -1.96 -0.55 115.31 122.99 1r3i h LEU 86 Ca -0.49 0.07 -0.03 0.00 0.84 0.00 0.00 57.88 58.27 1r3i h LEU 86 Cb 1.24 0.24 -0.03 0.00 0.37 0.00 0.00 40.66 42.48 1r3i h LEU 86 CO 0.59 -0.34 0.25 -0.50 -0.34 0.00 0.00 178.44 178.11 1r3i h TRP 87 N -0.47 0.93 -0.66 1.25 -0.00 -1.96 -0.26 115.95 114.77 1r3i h TRP 87 Ca 0.01 -0.05 -0.03 0.00 -0.00 0.00 0.00 58.89 58.82 1r3i h TRP 87 Cb 0.47 -0.28 -0.03 0.00 -0.00 0.00 0.00 29.16 29.31 1r3i h TRP 87 CO -0.19 0.71 0.31 0.78 -0.00 0.00 0.00 178.44 180.04 1r3i h GLY 88 N 1.01 1.03 1.49 1.49 0.00 -1.76 0.12 103.07 106.45 1r3i h GLY 88 Ca 0.21 -0.52 -0.10 0.00 0.00 0.00 0.00 47.33 46.92 1r3i h GLY 88 CO -0.02 0.50 -0.23 3.21 0.00 0.00 0.00 176.54 179.99 1r3i h ARG 89 N 0.92 0.60 -0.52 4.80 3.08 -0.62 0.97 114.38 123.61 1r3i h ARG 89 Ca 0.23 -0.23 -0.09 0.00 0.07 0.00 0.00 59.98 59.96 1r3i h ARG 89 Cb 0.14 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.14 1r3i h ARG 89 CO -0.03 0.78 -0.03 0.00 -1.07 0.00 0.00 179.97 179.63 1r3i h VAL 91 N 0.80 1.11 -0.78 0.00 2.07 -0.54 -2.52 116.25 116.39 1r3i h VAL 91 Ca 0.14 -0.21 0.07 0.00 0.82 0.00 0.00 66.70 67.53 1r3i h VAL 91 Cb 0.56 0.44 -0.06 0.00 -1.52 0.00 0.00 31.29 30.71 1r3i h VAL 91 CO 0.03 0.11 0.45 0.00 0.02 0.00 0.00 177.57 178.18 1r3i h ALA 92 N 1.17 1.07 -0.63 1.67 0.00 -0.24 -1.59 119.26 120.72 1r3i h ALA 92 Ca 0.17 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 1r3i h ALA 92 Cb -0.06 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 1r3i h ALA 92 CO -0.04 0.12 0.35 0.28 0.00 0.00 0.00 179.25 179.96 1r3i h VAL 93 N 0.79 1.20 -0.88 0.00 2.07 -0.64 0.61 116.25 119.40 1r3i h VAL 93 Ca 0.36 -0.48 -0.01 0.00 0.82 0.00 0.00 66.70 67.38 1r3i h VAL 93 Cb 0.25 0.37 -0.04 0.00 -1.52 0.00 0.00 31.29 30.36 1r3i h VAL 93 CO -0.21 0.21 0.50 0.58 0.02 0.00 0.00 177.57 178.67 1r3i h VAL 94 N 0.85 1.25 -0.23 2.57 2.07 -1.02 0.26 116.25 121.99 1r3i h VAL 94 Ca 0.22 -0.61 -0.03 0.00 0.82 0.00 0.00 66.70 67.11 1r3i h VAL 94 Cb 0.03 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 29.83 1r3i h VAL 94 CO -0.04 0.28 0.04 0.58 0.02 0.00 0.00 177.57 178.45 1r3i h VAL 95 N 1.23 1.22 -0.01 2.57 2.07 -0.71 -0.80 116.25 121.82 1r3i h VAL 95 Ca 0.31 -0.74 0.01 0.00 0.82 0.00 0.00 66.70 67.10 1r3i h VAL 95 Cb 0.01 1.27 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1r3i h VAL 95 CO -0.05 0.23 -0.02 0.24 0.02 0.00 0.00 177.57 178.00 1r3i h MET 96 N 0.19 -0.02 -0.76 1.57 2.07 -0.51 0.01 114.93 117.48 1r3i h MET 96 Ca 0.07 0.00 -0.03 0.00 -2.07 0.00 0.00 59.70 57.67 1r3i h MET 96 Cb 0.31 0.00 -0.04 0.00 -1.87 0.00 0.00 31.60 30.01 1r3i h MET 96 CO 0.00 -0.01 0.35 0.28 1.07 0.00 0.00 176.91 178.60 1r3i h VAL 97 N -0.02 1.24 -0.48 -2.22 2.07 -0.91 0.15 116.25 116.08 1r3i h VAL 97 Ca 0.01 -0.70 -0.08 0.00 0.82 0.00 0.00 66.70 66.75 1r3i h VAL 97 Cb 0.04 0.29 -0.02 0.00 -1.52 0.00 0.00 31.29 30.08 1r3i h VAL 97 CO -0.03 0.29 -0.03 0.00 0.02 0.00 0.00 177.57 177.83 1r3i h ALA 98 N 1.30 0.65 0.08 1.67 0.00 -0.84 -0.43 119.26 121.68 1r3i h ALA 98 Ca 0.26 -0.30 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1r3i h ALA 98 Cb 0.13 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.75 1r3i h ALA 98 CO -0.03 0.48 -0.04 0.78 0.00 0.00 0.00 179.25 180.44 1r3i h GLY 99 N 0.71 -0.11 0.84 0.00 0.00 -0.62 -0.40 103.07 103.50 1r3i h GLY 99 Ca 0.13 0.04 0.03 0.00 0.00 0.00 0.00 47.33 47.53 1r3i h GLY 99 CO 0.03 -0.04 0.31 -2.22 0.00 0.00 0.00 176.54 174.62 1r3i h ILE 100 N -0.48 1.03 -0.20 2.60 2.04 -0.71 -0.63 117.51 121.16 1r3i h ILE 100 Ca -0.01 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 65.63 1r3i h ILE 100 Cb 0.41 0.37 -0.01 0.00 -0.74 0.00 0.00 36.82 36.85 1r3i h ILE 100 CO 0.02 0.11 0.07 0.74 0.00 0.00 0.00 178.15 179.09 1r3i h THR 101 N 0.61 1.17 0.05 -0.27 2.02 -1.08 -0.88 112.91 114.53 1r3i h THR 101 Ca 0.22 -0.53 0.01 0.00 0.77 0.00 0.00 66.41 66.88 1r3i h THR 101 Cb 0.05 1.15 -0.02 0.00 -1.74 0.00 0.00 68.15 67.60 1r3i h THR 101 CO -0.11 0.17 -0.10 0.28 0.37 0.00 0.00 175.52 176.13 1r3i h SER 102 N 0.16 -0.27 0.01 4.18 0.02 -0.76 0.89 113.55 117.78 1r3i h SER 102 Ca 0.07 0.03 -0.07 0.00 -0.84 0.00 0.00 61.79 60.98 1r3i h SER 102 Cb 0.20 0.11 -0.01 0.00 0.14 0.00 0.00 62.40 62.83 1r3i h SER 102 CO -0.00 -0.15 -0.18 -0.26 -1.14 0.00 0.00 176.83 175.10 1r3i h PHE 103 N -0.19 0.34 -0.00 3.45 -1.00 -1.12 -2.30 116.94 116.11 1r3i h PHE 103 Ca 0.02 -0.05 -0.13 0.00 2.81 0.00 0.00 57.97 60.62 1r3i h PHE 103 Cb 0.21 -0.09 -0.02 0.00 3.61 0.00 0.00 35.95 39.66 1r3i h PHE 103 CO -0.14 0.49 -0.63 0.78 -1.61 0.00 0.00 178.31 177.20 1r3i h GLY 104 N 0.89 0.02 2.00 -1.45 0.00 -0.80 -2.69 103.07 101.04 1r3i h GLY 104 Ca 0.05 -0.02 -0.07 0.00 0.00 0.00 0.00 47.33 47.29 1r3i h GLY 104 CO 0.03 0.02 -0.32 -2.00 0.00 0.00 0.00 176.54 174.27 1r3i h LEU 105 N 0.01 0.00 -0.03 3.11 6.46 -0.30 -2.03 115.31 122.54 1r3i h LEU 105 Ca -0.01 0.00 -0.26 0.00 -0.12 0.00 0.00 57.88 57.49 1r3i h LEU 105 Cb 1.11 0.00 0.02 0.00 -0.73 0.00 0.00 40.66 41.06 1r3i h LEU 105 CO 0.08 0.32 -1.06 0.58 -0.62 0.00 0.00 178.44 177.74 1r3i h VAL 106 N 0.00 1.34 -0.60 1.05 2.07 -1.22 -2.27 116.25 116.62 1r3i h VAL 106 Ca -0.00 -2.41 -0.01 0.00 0.82 0.00 0.00 66.70 65.10 1r3i h VAL 106 Cb 0.88 2.49 -0.03 0.00 -1.52 0.00 0.00 31.29 33.11 1r3i h VAL 106 CO 0.04 0.73 0.35 0.74 0.02 0.00 0.00 177.57 179.46 1r3i h THR 107 N 0.29 1.18 -0.26 2.57 2.02 -1.22 -0.89 112.91 116.60 1r3i h THR 107 Ca -0.13 -0.42 -0.09 0.00 0.77 0.00 0.00 66.41 66.55 1r3i h THR 107 Cb 1.72 0.37 -0.01 0.00 -1.74 0.00 0.00 68.15 68.49 1r3i h THR 107 CO 0.20 0.19 -0.20 0.00 0.37 0.00 0.00 175.52 176.07 1r3i h ALA 108 N 1.18 1.16 -0.22 6.16 0.00 -1.38 -1.03 119.26 125.12 1r3i h ALA 108 Ca 0.21 -0.32 -0.13 0.00 0.00 0.00 0.00 54.91 54.68 1r3i h ALA 108 Cb -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 1r3i h ALA 108 CO -0.04 0.53 -0.42 0.00 0.00 0.00 0.00 179.25 179.33 1r3i h ALA 109 N 1.35 0.86 0.00 0.00 0.00 -0.89 -0.32 119.26 120.26 1r3i h ALA 109 Ca 0.07 -0.44 -0.11 0.00 0.00 0.00 0.00 54.91 54.43 1r3i h ALA 109 Cb 0.60 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1r3i h ALA 109 CO 0.04 0.64 -0.52 -0.07 0.00 0.00 0.00 179.25 179.35 1r3i h LEU 110 N 0.44 0.00 -0.05 0.00 3.38 -0.83 -2.08 115.31 116.16 1r3i h LEU 110 Ca 0.04 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.86 1r3i h LEU 110 Cb 0.91 0.00 0.01 0.00 0.09 0.00 0.00 40.66 41.67 1r3i h LEU 110 CO 0.08 0.52 -0.52 0.00 0.09 0.00 0.00 178.44 178.60 1r3i h ALA 111 N 1.48 0.13 0.00 1.53 0.00 -0.74 -1.72 119.26 119.94 1r3i h ALA 111 Ca -0.01 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.36 1r3i h ALA 111 Cb 1.02 0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.82 1r3i h ALA 111 CO 0.07 0.34 -0.09 1.15 0.00 0.00 0.00 179.25 180.71 1r3i h THR 112 N -0.04 0.74 0.11 0.00 2.02 -0.98 -0.60 112.91 114.17 1r3i h THR 112 Ca -0.05 -0.35 -0.18 0.00 0.77 0.00 0.00 66.41 66.60 1r3i h THR 112 Cb 1.20 1.21 0.02 0.00 -1.74 0.00 0.00 68.15 68.84 1r3i h THR 112 CO 0.11 0.09 -0.76 -0.25 0.37 0.00 0.00 175.52 175.07 1r3i h TRP 113 N 0.00 0.56 -0.04 3.16 7.01 -1.28 -2.89 115.95 122.46 1r3i h TRP 113 Ca -0.00 -0.38 -0.11 0.00 2.11 0.00 0.00 58.89 60.51 1r3i h TRP 113 Cb 0.20 -0.03 -0.01 0.00 -2.10 0.00 0.00 29.16 27.21 1r3i h TRP 113 CO 0.00 1.27 -0.46 0.74 -2.79 0.00 0.00 178.44 177.20 1r3i h PHE 114 N -0.31 0.13 -0.26 2.65 0.04 -0.91 -2.30 116.94 115.98 1r3i h PHE 114 Ca -0.13 -0.04 -0.06 0.00 2.80 0.00 0.00 57.97 60.54 1r3i h PHE 114 Cb 1.56 -0.03 -0.01 0.00 2.20 0.00 0.00 35.95 39.68 1r3i h PHE 114 CO 0.19 0.55 -0.09 0.28 -0.60 0.00 0.00 178.31 178.64 1r3i h VAL 115 N 0.09 1.29 -0.13 -0.55 2.07 -1.20 -1.60 116.25 116.21 1r3i h VAL 115 Ca 0.00 -1.14 -0.01 0.00 0.82 0.00 0.00 66.70 66.38 1r3i h VAL 115 Cb 0.86 1.50 -0.01 0.00 -1.52 0.00 0.00 31.29 32.12 1r3i h VAL 115 CO 0.07 0.36 0.04 1.23 0.02 0.00 0.00 177.57 179.28 1r3i h GLY 116 N 0.25 0.22 0.82 2.17 0.00 -1.43 -1.80 103.07 103.30 1r3i h GLY 116 Ca 0.06 -0.13 0.04 0.00 0.00 0.00 0.00 47.33 47.30 1r3i h GLY 116 CO 0.03 0.12 0.43 0.07 0.00 0.00 0.00 176.54 177.19 1r3i h ARG 117 N 0.03 0.80 0.00 4.80 0.11 -1.43 -1.23 114.38 117.46 1r3i h ARG 117 Ca 0.04 -0.05 -0.03 0.00 0.10 0.00 0.00 59.98 60.04 1r3i h ARG 117 Cb 0.22 -0.18 -0.00 0.00 1.11 0.00 0.00 29.97 31.12 1r3i h ARG 117 CO -0.00 0.53 -0.15 1.49 0.10 0.00 0.00 179.97 181.93 1r3i h GLU 118 N 0.82 0.00 0.00 0.08 4.57 -1.15 -1.27 114.58 117.63 1r3i h GLU 118 Ca 0.29 0.00 -0.11 0.00 -1.18 0.00 0.00 59.36 58.35 1r3i h GLU 118 Cb 0.06 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.64 1r3i h GLU 118 CO -0.13 0.15 -0.55 1.96 -1.18 0.00 0.00 179.01 179.27 1r3i h GLN 119 N 0.00 0.00 0.14 1.92 1.08 -0.33 -2.97 115.11 114.95 1r3i h GLN 119 Ca -0.00 0.00 -0.01 0.00 -1.45 0.00 0.00 58.65 57.19 1r3i h GLN 119 Cb 0.38 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.81 1r3i h GLN 119 CO 0.02 0.55 -0.07 0.93 -0.95 0.00 0.00 178.83 179.31 1r3i h GLU 120 N 0.00 -0.18 0.00 1.46 5.08 -0.94 -1.27 114.58 118.74 1r3i h GLU 120 Ca -0.01 0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.37 1r3i h GLU 120 Cb 0.97 0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.26 1r3i h GLU 120 CO 0.07 0.27 0.15 -2.13 -1.00 0.00 0.00 179.01 176.37 1r3i n ARG 121 N -4.89 0.02 -0.11 2.33 0.63 -0.70 0.15 116.66 114.09 1r3i n ARG 121 Ca -0.07 0.41 0.04 0.00 -0.92 0.00 0.00 57.85 57.30 1r3i n ARG 121 Cb 0.26 -1.72 0.10 0.00 0.45 0.00 0.00 32.46 31.56 1r3i n ARG 121 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 1r3i n ARG 122 N -1.51 2.46 -3.81 -0.14 1.74 -1.12 -5.00 116.66 109.28 1r3i n ARG 122 Ca -0.00 -1.77 -0.29 0.00 -0.77 0.00 0.00 57.85 55.02 1r3i n ARG 122 Cb 0.16 -1.20 0.01 0.00 -1.02 0.00 0.00 32.46 30.41 1r3i n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1r3i n GLY 123 N 0.31 -0.60 0.00 -0.13 0.00 0.41 -5.07 105.19 100.10 1r3i n GLY 123 Ca 0.08 0.29 0.00 0.00 0.00 0.00 0.00 46.02 46.39 1r3i n GLY 123 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74