#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1r3j s ALA 23 N 0.00 1.98 0.23 -0.43 0.00 -1.26 -4.84 121.76 117.44 1r3j s ALA 23 Ca 0.00 0.58 -0.07 0.00 0.00 0.00 0.00 51.96 52.47 1r3j s ALA 23 Cb 0.00 -3.39 0.30 0.00 0.00 0.00 0.00 23.12 20.02 1r3j s ALA 23 CO 0.00 -2.08 1.83 1.25 0.00 0.00 0.00 175.76 176.76 1r3j h LEU 24 N -1.02 0.69 -0.71 0.00 5.85 -2.04 -2.25 115.31 115.83 1r3j h LEU 24 Ca -0.45 0.02 -0.05 0.00 0.84 0.00 0.00 57.88 58.25 1r3j h LEU 24 Cb 1.26 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 42.15 1r3j h LEU 24 CO 0.48 0.44 0.27 1.12 -0.34 0.00 0.00 178.44 180.41 1r3j h HIS 25 N 0.83 1.10 -0.58 1.25 2.07 -1.95 0.18 115.15 118.05 1r3j h HIS 25 Ca 0.34 -0.09 -0.10 0.00 -2.85 0.00 0.00 60.37 57.67 1r3j h HIS 25 Cb 0.19 -0.33 -0.02 0.00 2.57 0.00 0.00 27.41 29.82 1r3j h HIS 25 CO -0.05 0.86 -0.04 -1.49 -3.07 0.00 0.00 177.93 174.14 1r3j h TRP 26 N 1.03 1.14 -0.21 6.12 -0.00 -1.87 -0.67 115.95 121.48 1r3j h TRP 26 Ca 0.24 -0.21 -0.03 0.00 -0.00 0.00 0.00 58.89 58.89 1r3j h TRP 26 Cb 0.24 -0.29 -0.01 0.00 -0.00 0.00 0.00 29.16 29.10 1r3j h TRP 26 CO 0.02 1.02 0.03 0.00 -0.00 0.00 0.00 178.44 179.51 1r3j h ARG 27 N 0.94 0.36 -0.96 0.49 3.08 -1.06 -1.66 114.38 115.56 1r3j h ARG 27 Ca 0.16 -0.10 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 1r3j h ARG 27 Cb 0.59 -0.04 -0.05 0.00 0.08 0.00 0.00 29.97 30.56 1r3j h ARG 27 CO 0.04 0.51 0.60 0.00 -1.07 0.00 0.00 179.97 180.04 1r3j h ALA 28 N 0.84 1.24 -0.57 0.04 0.00 -0.47 -0.50 119.26 119.84 1r3j h ALA 28 Ca 0.07 -0.09 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1r3j h ALA 28 Cb 0.32 -0.39 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1r3j h ALA 28 CO 0.00 0.66 0.11 0.00 0.00 0.00 0.00 179.25 180.02 1r3j h ALA 29 N 1.34 0.75 -0.00 0.00 0.00 -0.98 -0.17 119.26 120.20 1r3j h ALA 29 Ca 0.35 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 55.01 1r3j h ALA 29 Cb -0.09 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 17.49 1r3j h ALA 29 CO -0.07 0.49 0.00 0.78 0.00 0.00 0.00 179.25 180.45 1r3j h GLY 30 N 0.83 0.00 1.12 0.00 0.00 -0.73 -1.84 103.07 102.45 1r3j h GLY 30 Ca 0.17 -0.00 0.01 0.00 0.00 0.00 0.00 47.33 47.52 1r3j h GLY 30 CO 0.01 0.00 0.58 0.00 0.00 0.00 0.00 176.54 177.13 1r3j h ALA 31 N 0.92 1.39 -0.67 3.60 0.00 -0.94 -2.12 119.26 121.44 1r3j h ALA 31 Ca 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 54.91 54.80 1r3j h ALA 31 Cb 0.08 -0.35 -0.03 0.00 0.00 0.00 0.00 17.79 17.50 1r3j h ALA 31 CO -0.00 0.56 0.19 0.00 0.00 0.00 0.00 179.25 180.00 1r3j h ALA 32 N 1.46 1.08 -0.47 0.00 0.00 -0.78 0.12 119.26 120.67 1r3j h ALA 32 Ca 0.33 -0.22 -0.11 0.00 0.00 0.00 0.00 54.91 54.90 1r3j h ALA 32 Cb -0.11 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.40 1r3j h ALA 32 CO -0.08 0.62 -0.16 1.15 0.00 0.00 0.00 179.25 180.78 1r3j h THR 33 N 0.99 1.27 -0.37 0.00 2.02 -0.73 0.07 112.91 116.16 1r3j h THR 33 Ca 0.22 -1.30 -0.16 0.00 0.77 0.00 0.00 66.41 65.94 1r3j h THR 33 Cb 0.31 1.08 -0.01 0.00 -1.74 0.00 0.00 68.15 67.79 1r3j h THR 33 CO -0.00 0.45 -0.38 0.58 0.37 0.00 0.00 175.52 176.53 1r3j h VAL 34 N 0.80 1.27 -0.61 3.16 2.07 -1.13 -2.07 116.25 119.75 1r3j h VAL 34 Ca 0.12 -1.55 -0.03 0.00 0.82 0.00 0.00 66.70 66.06 1r3j h VAL 34 Cb 0.70 1.42 -0.03 0.00 -1.52 0.00 0.00 31.29 31.86 1r3j h VAL 34 CO 0.05 0.52 0.28 0.25 0.02 0.00 0.00 177.57 178.69 1r3j h LEU 35 N 0.72 0.81 -0.21 2.57 7.12 -0.80 -2.22 115.31 123.30 1r3j h LEU 35 Ca 0.06 -0.14 -0.00 0.00 0.13 0.00 0.00 57.88 57.92 1r3j h LEU 35 Cb 0.98 -0.21 -0.01 0.00 -0.53 0.00 0.00 40.66 40.89 1r3j h LEU 35 CO 0.09 0.73 0.12 0.25 -0.13 0.00 0.00 178.44 179.49 1r3j h LEU 36 N 0.83 0.27 -0.87 2.25 5.85 -0.84 -0.41 115.31 122.37 1r3j h LEU 36 Ca 0.21 -0.09 0.07 0.00 0.84 0.00 0.00 57.88 58.91 1r3j h LEU 36 Cb 0.15 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 41.04 1r3j h LEU 36 CO -0.02 0.28 0.54 0.58 -0.34 0.00 0.00 178.44 179.47 1r3j h VAL 37 N 0.23 1.01 -0.64 1.05 2.07 -1.21 0.25 116.25 119.01 1r3j h VAL 37 Ca 0.07 -0.33 -0.05 0.00 0.82 0.00 0.00 66.70 67.22 1r3j h VAL 37 Cb 0.07 -0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 29.79 1r3j h VAL 37 CO -0.01 0.17 0.21 0.40 0.02 0.00 0.00 177.57 178.37 1r3j h ILE 38 N 0.95 1.25 -0.54 4.57 2.04 -0.95 -1.72 117.51 123.11 1r3j h ILE 38 Ca 0.39 -0.83 -0.10 0.00 1.00 0.00 0.00 64.86 65.33 1r3j h ILE 38 Cb 0.23 0.57 -0.02 0.00 -0.74 0.00 0.00 36.82 36.86 1r3j h ILE 38 CO -0.19 0.32 -0.06 0.58 0.00 0.00 0.00 178.15 178.80 1r3j h VAL 39 N 0.92 1.26 -0.41 1.67 2.07 -0.08 -1.00 116.25 120.68 1r3j h VAL 39 Ca 0.21 -1.18 -0.01 0.00 0.82 0.00 0.00 66.70 66.54 1r3j h VAL 39 Cb 0.27 0.91 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 1r3j h VAL 39 CO -0.01 0.42 0.22 -0.07 0.02 0.00 0.00 177.57 178.15 1r3j h LEU 40 N 0.87 0.52 -0.05 2.57 3.38 -0.19 0.37 115.31 122.78 1r3j h LEU 40 Ca 0.15 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1r3j h LEU 40 Cb 0.59 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 1r3j h LEU 40 CO 0.04 0.47 -0.00 -0.07 0.09 0.00 0.00 178.44 178.96 1r3j h LEU 41 N 0.53 0.08 -0.73 1.67 3.38 -1.19 -1.63 115.31 117.42 1r3j h LEU 41 Ca 0.14 -0.33 -0.07 0.00 0.09 0.00 0.00 57.88 57.71 1r3j h LEU 41 Cb 0.07 -0.02 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 1r3j h LEU 41 CO -0.02 0.40 0.20 0.00 0.09 0.00 0.00 178.44 179.11 1r3j h ALA 42 N 0.69 0.96 -0.79 1.53 0.00 -1.12 -2.22 119.26 118.31 1r3j h ALA 42 Ca 0.01 -0.24 -0.04 0.00 0.00 0.00 0.00 54.91 54.64 1r3j h ALA 42 Cb 0.36 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 1r3j h ALA 42 CO 0.00 0.67 0.34 0.78 0.00 0.00 0.00 179.25 181.04 1r3j h GLY 43 N 1.10 1.24 0.95 0.00 0.00 -0.23 0.13 103.07 106.26 1r3j h GLY 43 Ca 0.23 -0.64 -0.00 0.00 0.00 0.00 0.00 47.33 46.91 1r3j h GLY 43 CO -0.00 0.61 -0.05 1.76 0.00 0.00 0.00 176.54 178.86 1r3j h SER 44 N 1.14 -0.11 -0.18 0.19 0.02 -0.96 0.81 113.55 114.45 1r3j h SER 44 Ca 0.27 -0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.19 1r3j h SER 44 Cb 0.17 0.03 -0.02 0.00 0.14 0.00 0.00 62.40 62.72 1r3j h SER 44 CO -0.03 -0.03 0.06 0.22 -1.14 0.00 0.00 176.83 175.92 1r3j h TYR 45 N -0.18 0.11 -0.11 3.45 3.20 -1.17 -2.76 116.97 119.51 1r3j h TYR 45 Ca -0.01 0.01 -0.10 0.00 3.14 0.00 0.00 58.73 61.76 1r3j h TYR 45 Cb 0.15 -0.02 -0.01 0.00 1.54 0.00 0.00 36.73 38.38 1r3j h TYR 45 CO -0.05 0.06 -0.39 -0.07 -1.64 0.00 0.00 178.16 176.06 1r3j h LEU 46 N 0.15 0.24 -0.37 2.82 3.38 -0.89 -2.58 115.31 118.06 1r3j h LEU 46 Ca 0.08 -0.10 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1r3j h LEU 46 Cb 0.04 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 40.71 1r3j h LEU 46 CO -0.08 0.62 0.11 0.00 0.09 0.00 0.00 178.44 179.19 1r3j h ALA 47 N 1.39 0.49 -0.38 1.53 0.00 -0.66 -0.14 119.26 121.50 1r3j h ALA 47 Ca 0.02 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.75 1r3j h ALA 47 Cb 0.79 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 1r3j h ALA 47 CO 0.06 0.13 0.18 0.28 0.00 0.00 0.00 179.25 179.91 1r3j h VAL 48 N 0.45 1.17 -1.00 0.00 2.07 -1.42 0.15 116.25 117.67 1r3j h VAL 48 Ca 0.12 -0.48 0.04 0.00 0.82 0.00 0.00 66.70 67.20 1r3j h VAL 48 Cb 0.26 0.79 -0.06 0.00 -1.52 0.00 0.00 31.29 30.76 1r3j h VAL 48 CO -0.00 0.18 0.65 0.25 0.02 0.00 0.00 177.57 178.67 1r3j h LEU 49 N 0.47 1.09 -0.14 2.57 5.85 -1.26 -1.75 115.31 122.14 1r3j h LEU 49 Ca 0.13 -0.01 -0.23 0.00 0.84 0.00 0.00 57.88 58.61 1r3j h LEU 49 Cb 0.12 -0.25 0.00 0.00 0.37 0.00 0.00 40.66 40.90 1r3j h LEU 49 CO -0.02 0.74 -0.98 0.00 -0.34 0.00 0.00 178.44 177.85 1r3j h ALA 50 N 1.42 0.34 0.02 1.25 0.00 -0.60 -3.37 119.26 118.33 1r3j h ALA 50 Ca 0.40 -0.73 -0.25 0.00 0.00 0.00 0.00 54.91 54.33 1r3j h ALA 50 Cb 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1r3j h ALA 50 CO -0.12 0.84 -1.30 0.93 0.00 0.00 0.00 179.25 179.60 1r3j h GLU 51 N 0.20 0.04 -6.86 0.00 4.39 -0.48 -3.44 114.58 108.42 1r3j h GLU 51 Ca -0.08 -0.07 -0.53 0.00 0.34 0.00 0.00 59.36 59.02 1r3j h GLU 51 Cb 1.62 0.02 0.07 0.00 -0.10 0.00 0.00 28.75 30.37 1r3j h GLU 51 CO 0.17 0.86 0.69 1.03 -1.16 0.00 0.00 179.01 180.60 1r3j s ARG 52 N -2.66 4.29 0.00 2.33 0.52 -0.68 -2.07 118.95 120.67 1r3j s ARG 52 Ca -0.02 2.31 0.00 0.00 -0.52 0.00 0.00 55.73 57.50 1r3j s ARG 52 Cb 0.09 -3.06 0.00 0.00 0.52 0.00 0.00 34.95 32.50 1r3j s ARG 52 CO 0.83 -0.31 0.00 0.41 0.02 0.00 0.00 175.30 176.25 1r3j n GLY 53 N 1.05 0.45 3.26 -3.53 0.00 -1.26 -4.98 105.19 100.18 1r3j n GLY 53 Ca 0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.66 1r3j n GLY 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3j s ALA 54 N -2.00 3.11 -0.10 4.61 0.00 -0.88 -5.06 121.76 121.44 1r3j s ALA 54 Ca 0.00 -1.92 -0.38 0.00 0.00 0.00 0.00 51.96 49.67 1r3j s ALA 54 Cb 0.00 -2.37 -0.15 0.00 0.00 0.00 0.00 23.12 20.59 1r3j s ALA 54 CO 0.00 -1.45 1.63 -2.30 0.00 0.00 0.00 175.76 173.63 1r3j n PRO 55 N 4.82 1.40 0.00 0.00 -0.02 -1.26 -1.35 135.00 138.58 1r3j n PRO 55 Ca -0.11 0.51 0.00 0.00 -2.02 0.00 0.00 63.50 61.88 1r3j n PRO 55 Cb 0.44 -2.21 0.00 0.00 -0.02 0.00 0.00 33.50 31.71 1r3j n PRO 55 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1r3j n GLY 56 N 3.65 3.34 3.75 -1.23 0.00 -1.26 -5.06 105.19 108.38 1r3j n GLY 56 Ca 0.23 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.86 1r3j n GLY 56 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1r3j s ALA 57 N -2.73 2.89 -0.13 4.61 0.00 -0.46 -4.94 121.76 121.00 1r3j s ALA 57 Ca 0.00 1.33 0.04 0.00 0.00 0.00 0.00 51.96 53.33 1r3j s ALA 57 Cb 0.00 -3.56 -0.05 0.00 0.00 0.00 0.00 23.12 19.51 1r3j s ALA 57 CO 0.00 -1.31 0.14 0.00 0.00 0.00 0.00 175.76 174.59 1r3j n GLN 58 N -0.88 3.87 -1.97 0.00 -0.00 -1.26 -4.76 117.38 112.38 1r3j n GLN 58 Ca 0.09 -0.01 -0.41 0.00 -0.00 0.00 0.00 57.00 56.67 1r3j n GLN 58 Cb 0.45 -0.82 -0.00 0.00 -0.00 0.00 0.00 30.24 29.86 1r3j n GLN 58 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.06 176.95 1r3j n LEU 59 N -1.27 7.45 0.00 2.61 7.94 -1.26 -4.53 117.00 127.94 1r3j n LEU 59 Ca 0.00 -4.60 0.00 0.00 -1.11 0.00 0.00 56.01 50.30 1r3j n LEU 59 Cb 0.08 -1.48 0.00 0.00 0.53 0.00 0.00 43.42 42.54 1r3j n LEU 59 CO 0.08 1.66 0.34 2.30 -1.11 0.00 0.00 177.39 180.66 1r3j n ILE 60 N 3.15 0.45 -4.36 1.96 -5.35 -1.26 -4.08 119.36 109.87 1r3j n ILE 60 Ca 0.55 -0.62 -0.20 0.00 -0.27 0.00 0.00 62.75 62.21 1r3j n ILE 60 Cb 0.31 0.86 -0.13 0.00 -1.74 0.00 0.00 39.64 38.94 1r3j n ILE 60 CO 0.00 0.00 0.00 0.42 -1.76 0.00 0.00 176.55 175.21 1r3j s THR 61 N -0.45 1.04 0.17 7.28 -4.23 -1.26 -4.95 115.64 113.25 1r3j s THR 61 Ca 0.00 -0.91 -0.12 0.00 -1.18 0.00 0.00 61.69 59.48 1r3j s THR 61 Cb 0.00 -0.94 0.07 0.00 1.34 0.00 0.00 72.50 72.97 1r3j s THR 61 CO 0.00 0.03 1.72 1.88 -0.54 0.00 0.00 174.62 177.71 1r3j h TYR 62 N 5.07 0.92 -0.04 3.99 -1.99 -1.95 -1.88 116.97 121.08 1r3j h TYR 62 Ca -0.37 -0.08 0.03 0.00 2.00 0.00 0.00 58.73 60.31 1r3j h TYR 62 Cb 1.18 -0.27 -0.03 0.00 2.00 0.00 0.00 36.73 39.61 1r3j h TYR 62 CO 0.51 0.75 -0.12 -1.35 -0.00 0.00 0.00 178.16 177.95 1r3j h PRO 63 N 0.82 -0.18 0.00 4.88 0.11 -1.99 -0.95 132.00 134.70 1r3j h PRO 63 Ca 0.19 0.01 -0.05 0.00 0.11 0.00 0.00 66.00 66.27 1r3j h PRO 63 Cb 0.23 0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.38 1r3j h PRO 63 CO -0.01 -0.12 -0.24 0.07 -0.21 0.00 0.00 178.00 177.49 1r3j h ARG 64 N -0.19 0.00 -0.30 1.05 0.11 -1.99 -2.68 114.38 110.39 1r3j h ARG 64 Ca 0.06 0.00 -0.12 0.00 0.10 0.00 0.00 59.98 60.02 1r3j h ARG 64 Cb 0.26 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.33 1r3j h ARG 64 CO -0.15 0.24 -0.30 0.00 0.10 0.00 0.00 179.97 179.86 1r3j h ALA 65 N 1.76 0.92 -0.50 0.08 0.00 -0.70 0.14 119.26 120.96 1r3j h ALA 65 Ca -0.00 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.41 1r3j h ALA 65 Cb 0.75 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1r3j h ALA 65 CO 0.03 0.62 -0.12 1.25 0.00 0.00 0.00 179.25 181.03 1r3j h LEU 66 N 0.54 0.94 -0.37 0.00 5.85 -0.87 0.09 115.31 121.48 1r3j h LEU 66 Ca 0.07 -0.31 -0.02 0.00 0.84 0.00 0.00 57.88 58.45 1r3j h LEU 66 Cb 0.78 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.54 1r3j h LEU 66 CO 0.06 1.07 0.14 -0.25 -0.34 0.00 0.00 178.44 179.12 1r3j h TRP 67 N 0.84 0.58 -0.81 1.25 2.91 -1.19 -2.26 115.95 117.28 1r3j h TRP 67 Ca 0.13 -0.05 0.06 0.00 1.13 0.00 0.00 58.89 60.16 1r3j h TRP 67 Cb 0.66 -0.17 -0.06 0.00 -0.51 0.00 0.00 29.16 29.08 1r3j h TRP 67 CO 0.04 0.54 0.50 2.35 -1.03 0.00 0.00 178.44 180.83 1r3j h TRP 68 N 0.46 0.92 -0.71 2.65 7.01 -0.37 -1.97 115.95 123.94 1r3j h TRP 68 Ca 0.12 0.03 -0.03 0.00 2.11 0.00 0.00 58.89 61.12 1r3j h TRP 68 Cb 0.21 -0.30 -0.03 0.00 -2.10 0.00 0.00 29.16 26.94 1r3j h TRP 68 CO 0.00 0.47 0.32 0.66 -2.79 0.00 0.00 178.44 177.10 1r3j h SER 69 N 0.92 0.93 -0.14 2.65 4.64 -0.55 -1.48 113.55 120.51 1r3j h SER 69 Ca 0.35 -0.11 -0.05 0.00 -0.47 0.00 0.00 61.79 61.51 1r3j h SER 69 Cb 0.15 -0.24 -0.00 0.00 -0.31 0.00 0.00 62.40 61.99 1r3j h SER 69 CO -0.16 0.80 -0.10 0.58 -0.87 0.00 0.00 176.83 177.07 1r3j h VAL 70 N 1.01 1.34 0.00 0.95 2.07 -0.84 0.75 116.25 121.52 1r3j h VAL 70 Ca 0.24 -1.21 0.00 0.00 0.82 0.00 0.00 66.70 66.55 1r3j h VAL 70 Cb 0.14 1.84 0.00 0.00 -1.52 0.00 0.00 31.29 31.75 1r3j h VAL 70 CO -0.03 0.35 0.00 -1.84 0.02 0.00 0.00 177.57 176.07 1r3j n GLU 71 N -4.62 0.10 -0.04 1.57 0.28 -0.80 -1.47 120.64 115.66 1r3j n GLU 71 Ca -0.06 0.35 -0.21 0.00 -0.16 0.00 0.00 57.16 57.08 1r3j n GLU 71 Cb 0.32 -1.70 -0.13 0.00 1.43 0.00 0.00 31.44 31.37 1r3j n GLU 71 CO 0.00 0.00 0.00 1.15 -0.16 0.00 0.00 177.13 178.12 1r3j h THR 72 N 0.00 1.00 0.00 3.84 2.02 -1.03 -0.56 112.91 118.19 1r3j h THR 72 Ca 0.00 -2.30 -0.02 0.00 0.77 0.00 0.00 66.41 64.86 1r3j h THR 72 Cb 0.30 2.56 -0.00 0.00 -1.74 0.00 0.00 68.15 69.26 1r3j h THR 72 CO 0.00 0.57 -0.10 0.00 0.37 0.00 0.00 175.52 176.36 1r3j h ALA 73 N -0.20 1.78 -0.01 6.16 0.00 -0.47 -0.66 119.26 125.87 1r3j h ALA 73 Ca -0.31 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.51 1r3j h ALA 73 Cb 1.55 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.33 1r3j h ALA 73 CO -0.05 0.12 -0.23 0.25 0.00 0.00 0.00 179.25 179.34 1r3j n THR 74 N -4.33 0.00 -1.36 0.00 -2.24 -0.54 -3.85 114.28 101.95 1r3j n THR 74 Ca -0.03 -0.12 -0.12 0.00 -2.27 0.00 0.00 64.05 61.51 1r3j n THR 74 Cb 0.18 0.33 -0.05 0.00 -2.10 0.00 0.00 70.33 68.68 1r3j n THR 74 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1r3j n THR 75 N -0.68 0.00 -0.04 4.28 -2.24 -0.25 -4.92 114.28 110.42 1r3j n THR 75 Ca 0.13 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.77 1r3j n THR 75 Cb 0.34 -1.39 -0.08 0.00 -2.10 0.00 0.00 70.33 67.09 1r3j n THR 75 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 1r3j h VAL 76 N 0.00 1.37 -6.74 2.28 2.07 -1.42 -3.48 116.25 110.33 1r3j h VAL 76 Ca -0.25 -1.32 -0.50 0.00 0.82 0.00 0.00 66.70 65.45 1r3j h VAL 76 Cb 0.86 2.03 -0.00 0.00 -1.52 0.00 0.00 31.29 32.66 1r3j h VAL 76 CO 0.37 0.37 -1.03 0.61 0.02 0.00 0.00 177.57 177.91 1r3j n GLY 77 N 0.28 -1.17 0.37 2.17 0.00 -0.36 -4.86 105.19 101.61 1r3j n GLY 77 Ca -0.07 0.52 0.07 0.00 0.00 0.00 0.00 46.02 46.55 1r3j n GLY 77 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 1r3j h TYR 78 N -0.97 1.09 0.00 1.61 -1.99 -1.92 -3.46 116.97 111.33 1r3j h TYR 78 Ca -0.64 0.03 0.00 0.00 2.00 0.00 0.00 58.73 60.12 1r3j h TYR 78 Cb 1.39 -0.35 0.00 0.00 2.00 0.00 0.00 36.73 39.77 1r3j h TYR 78 CO 0.27 0.45 0.00 0.41 -0.00 0.00 0.00 178.16 179.29 1r3j n GLY 79 N -1.37 1.02 0.11 3.88 0.00 -1.26 -4.96 105.19 102.61 1r3j n GLY 79 Ca 0.18 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.17 1r3j n GLY 79 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 1r3j h ASP 80 N 0.00 0.00 -4.04 1.61 2.03 -2.02 -3.45 116.42 110.56 1r3j h ASP 80 Ca 0.00 0.00 -0.19 0.00 -0.73 0.00 0.00 57.03 56.11 1r3j h ASP 80 Cb 0.00 0.00 -0.26 0.00 -0.83 0.00 0.00 39.33 38.24 1r3j h ASP 80 CO 0.00 0.77 -0.59 -0.76 -1.03 0.00 0.00 179.24 177.63 1r3j s LEU 81 N -7.08 1.65 -0.07 0.15 1.43 -1.26 -5.05 118.68 108.44 1r3j s LEU 81 Ca 0.00 0.09 -0.30 0.00 -1.03 0.00 0.00 54.13 52.90 1r3j s LEU 81 Cb 0.11 0.38 0.11 0.00 0.03 0.00 0.00 46.19 46.82 1r3j s LEU 81 CO 0.78 -0.11 0.91 -0.72 0.23 0.00 0.00 176.35 177.45 1r3j s TYR 82 N -0.28 -0.38 0.39 0.29 -0.85 -1.26 -4.94 117.35 110.32 1r3j s TYR 82 Ca -0.03 0.46 -0.24 0.00 -0.52 0.00 0.00 57.07 56.74 1r3j s TYR 82 Cb -0.02 0.49 -0.09 0.00 0.38 0.00 0.00 41.96 42.71 1r3j s TYR 82 CO 0.00 -0.47 1.02 -1.25 -1.52 0.00 0.00 175.55 173.33 1r3j s PRO 83 N -2.13 4.24 -0.00 -3.49 0.04 -1.26 -4.54 135.00 127.85 1r3j s PRO 83 Ca 0.01 1.43 0.05 0.00 0.04 0.00 0.00 61.00 62.53 1r3j s PRO 83 Cb -0.01 -2.53 -0.07 0.00 0.04 0.00 0.00 34.50 31.93 1r3j s PRO 83 CO -0.03 -0.06 0.20 1.33 0.04 0.00 0.00 177.00 178.47 1r3j n VAL 84 N -0.05 0.00 -3.43 -0.36 0.24 -1.26 -4.82 118.33 108.64 1r3j n VAL 84 Ca 0.05 -0.30 -0.20 0.00 -2.04 0.00 0.00 64.34 61.85 1r3j n VAL 84 Cb 0.50 0.81 -0.00 0.00 -1.47 0.00 0.00 33.84 33.68 1r3j n VAL 84 CO 0.00 0.00 0.00 0.42 -2.14 0.00 0.00 176.83 175.11 1r3j s THR 85 N -1.78 4.19 0.11 3.34 -4.23 -1.26 -4.99 115.64 111.02 1r3j s THR 85 Ca 0.01 -0.90 -0.21 0.00 -1.18 0.00 0.00 61.69 59.40 1r3j s THR 85 Cb 0.04 -3.47 -0.10 0.00 1.34 0.00 0.00 72.50 70.31 1r3j s THR 85 CO 0.22 -0.21 1.75 0.25 -0.54 0.00 0.00 174.62 176.09 1r3j h LEU 86 N 0.83 0.15 -0.89 4.79 5.85 -1.96 -1.26 115.31 122.81 1r3j h LEU 86 Ca -0.46 -0.02 -0.12 0.00 0.84 0.00 0.00 57.88 58.12 1r3j h LEU 86 Cb 1.25 -0.04 -0.02 0.00 0.37 0.00 0.00 40.66 42.23 1r3j h LEU 86 CO 0.54 0.12 -0.54 -0.50 -0.34 0.00 0.00 178.44 177.73 1r3j h TRP 87 N 0.15 0.04 -0.20 1.25 -0.00 -1.96 -1.10 115.95 114.14 1r3j h TRP 87 Ca 0.05 -0.01 -0.13 0.00 -0.00 0.00 0.00 58.89 58.79 1r3j h TRP 87 Cb 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 29.16 29.14 1r3j h TRP 87 CO -0.06 0.57 -0.43 0.78 -0.00 0.00 0.00 178.44 179.30 1r3j h GLY 88 N 1.60 0.51 1.47 1.49 0.00 -1.80 -1.40 103.07 104.93 1r3j h GLY 88 Ca -0.00 -0.51 -0.16 0.00 0.00 0.00 0.00 47.33 46.65 1r3j h GLY 88 CO 0.07 0.46 -0.57 3.21 0.00 0.00 0.00 176.54 179.71 1r3j h ARG 89 N 0.38 0.55 -0.67 4.80 3.08 -0.95 -0.80 114.38 120.77 1r3j h ARG 89 Ca 0.03 -0.36 -0.08 0.00 0.07 0.00 0.00 59.98 59.64 1r3j h ARG 89 Cb 0.91 0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.98 1r3j h ARG 89 CO 0.08 0.97 0.09 0.00 -1.07 0.00 0.00 179.97 180.04 1r3j h VAL 91 N 1.04 1.22 -0.70 0.00 2.07 -1.07 -2.67 116.25 116.14 1r3j h VAL 91 Ca 0.20 -0.64 0.03 0.00 0.82 0.00 0.00 66.70 67.11 1r3j h VAL 91 Cb 0.46 0.44 -0.04 0.00 -1.52 0.00 0.00 31.29 30.63 1r3j h VAL 91 CO 0.02 0.26 0.44 0.00 0.02 0.00 0.00 177.57 178.31 1r3j h ALA 92 N 1.14 0.91 -0.84 1.67 0.00 -0.62 -1.98 119.26 119.54 1r3j h ALA 92 Ca 0.22 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1r3j h ALA 92 Cb 0.13 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.65 1r3j h ALA 92 CO -0.03 0.22 0.46 0.28 0.00 0.00 0.00 179.25 180.18 1r3j h VAL 93 N 0.87 1.24 -0.44 0.00 2.07 -0.91 0.39 116.25 119.46 1r3j h VAL 93 Ca 0.28 -0.61 -0.03 0.00 0.82 0.00 0.00 66.70 67.16 1r3j h VAL 93 Cb 0.01 0.11 -0.02 0.00 -1.52 0.00 0.00 31.29 29.87 1r3j h VAL 93 CO -0.10 0.27 0.15 0.58 0.02 0.00 0.00 177.57 178.50 1r3j h VAL 94 N 1.17 1.21 -0.49 2.57 2.07 -1.11 -0.77 116.25 120.91 1r3j h VAL 94 Ca 0.30 -0.69 -0.03 0.00 0.82 0.00 0.00 66.70 67.10 1r3j h VAL 94 Cb 0.03 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 30.61 1r3j h VAL 94 CO -0.05 0.25 0.20 0.58 0.02 0.00 0.00 177.57 178.57 1r3j h VAL 95 N 0.57 1.21 0.26 2.57 2.07 -0.92 -0.30 116.25 121.70 1r3j h VAL 95 Ca 0.14 -0.63 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1r3j h VAL 95 Cb 0.23 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 30.70 1r3j h VAL 95 CO -0.01 0.24 -0.23 0.24 0.02 0.00 0.00 177.57 177.83 1r3j h MET 96 N 0.65 -0.49 -0.72 1.57 2.07 -0.68 -0.78 114.93 116.54 1r3j h MET 96 Ca 0.16 0.03 -0.01 0.00 -2.07 0.00 0.00 59.70 57.81 1r3j h MET 96 Cb 0.18 0.11 -0.03 0.00 -1.87 0.00 0.00 31.60 29.99 1r3j h MET 96 CO -0.01 -0.33 0.39 0.28 1.07 0.00 0.00 176.91 178.31 1r3j h VAL 97 N -0.51 1.21 -0.55 -2.22 2.07 -1.05 -0.45 116.25 114.76 1r3j h VAL 97 Ca -0.01 -0.53 -0.09 0.00 0.82 0.00 0.00 66.70 66.88 1r3j h VAL 97 Cb 0.46 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.46 1r3j h VAL 97 CO -0.04 0.24 -0.02 0.00 0.02 0.00 0.00 177.57 177.77 1r3j h ALA 98 N 1.43 0.74 0.06 1.67 0.00 -0.83 -1.03 119.26 121.30 1r3j h ALA 98 Ca 0.26 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1r3j h ALA 98 Cb 0.02 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.61 1r3j h ALA 98 CO -0.04 0.58 -0.03 0.78 0.00 0.00 0.00 179.25 180.54 1r3j h GLY 99 N 0.86 -0.09 0.81 0.00 0.00 -0.69 -1.28 103.07 102.68 1r3j h GLY 99 Ca 0.15 0.03 0.04 0.00 0.00 0.00 0.00 47.33 47.55 1r3j h GLY 99 CO 0.03 -0.03 0.35 -2.22 0.00 0.00 0.00 176.54 174.67 1r3j h ILE 100 N -0.48 1.03 -0.48 2.60 2.04 -1.10 -0.78 117.51 120.35 1r3j h ILE 100 Ca -0.01 -0.24 -0.06 0.00 1.00 0.00 0.00 64.86 65.56 1r3j h ILE 100 Cb 0.42 0.29 -0.02 0.00 -0.74 0.00 0.00 36.82 36.77 1r3j h ILE 100 CO 0.01 0.13 0.07 0.74 0.00 0.00 0.00 178.15 179.10 1r3j h THR 101 N 0.69 1.25 0.03 -0.27 2.02 -1.21 -0.71 112.91 114.70 1r3j h THR 101 Ca 0.25 -0.94 -0.00 0.00 0.77 0.00 0.00 66.41 66.49 1r3j h THR 101 Cb 0.07 0.93 0.00 0.00 -1.74 0.00 0.00 68.15 67.42 1r3j h THR 101 CO -0.13 0.33 -0.01 0.28 0.37 0.00 0.00 175.52 176.36 1r3j h SER 102 N 0.66 -0.03 -0.22 4.18 0.02 -0.92 0.33 113.55 117.58 1r3j h SER 102 Ca 0.14 -0.21 -0.06 0.00 -0.84 0.00 0.00 61.79 60.82 1r3j h SER 102 Cb 0.41 0.01 -0.02 0.00 0.14 0.00 0.00 62.40 62.94 1r3j h SER 102 CO 0.01 0.19 -0.04 -0.26 -1.14 0.00 0.00 176.83 175.60 1r3j h PHE 103 N -0.26 0.58 -0.35 3.45 -1.00 -1.16 -2.10 116.94 116.10 1r3j h PHE 103 Ca -0.00 -0.07 -0.11 0.00 2.81 0.00 0.00 57.97 60.60 1r3j h PHE 103 Cb 0.24 -0.16 -0.01 0.00 3.61 0.00 0.00 35.95 39.62 1r3j h PHE 103 CO -0.00 0.59 -0.22 0.78 -1.61 0.00 0.00 178.31 177.85 1r3j h GLY 104 N 0.88 0.74 1.48 -1.45 0.00 -0.95 -2.20 103.07 101.58 1r3j h GLY 104 Ca 0.11 -0.62 -0.08 0.00 0.00 0.00 0.00 47.33 46.74 1r3j h GLY 104 CO 0.02 0.57 -0.12 -2.00 0.00 0.00 0.00 176.54 175.00 1r3j h LEU 105 N 0.60 0.61 -0.59 3.11 6.46 -0.38 -1.32 115.31 123.80 1r3j h LEU 105 Ca 0.09 -0.17 -0.10 0.00 -0.12 0.00 0.00 57.88 57.58 1r3j h LEU 105 Cb 0.70 -0.16 -0.02 0.00 -0.73 0.00 0.00 40.66 40.45 1r3j h LEU 105 CO 0.05 0.76 -0.03 0.58 -0.62 0.00 0.00 178.44 179.19 1r3j h VAL 106 N 0.57 1.27 -0.83 1.05 2.07 -1.09 -1.14 116.25 118.15 1r3j h VAL 106 Ca 0.10 -1.18 -0.03 0.00 0.82 0.00 0.00 66.70 66.41 1r3j h VAL 106 Cb 0.54 0.84 -0.04 0.00 -1.52 0.00 0.00 31.29 31.11 1r3j h VAL 106 CO 0.03 0.43 0.40 0.74 0.02 0.00 0.00 177.57 179.19 1r3j h THR 107 N 0.96 1.26 -0.19 2.57 2.02 -0.94 -1.10 112.91 117.49 1r3j h THR 107 Ca 0.16 -0.71 -0.08 0.00 0.77 0.00 0.00 66.41 66.55 1r3j h THR 107 Cb 0.59 0.20 -0.01 0.00 -1.74 0.00 0.00 68.15 67.18 1r3j h THR 107 CO 0.04 0.31 -0.24 0.00 0.37 0.00 0.00 175.52 175.99 1r3j h ALA 108 N 1.21 1.25 -0.26 6.16 0.00 -0.87 -1.43 119.26 125.32 1r3j h ALA 108 Ca 0.28 -0.31 -0.17 0.00 0.00 0.00 0.00 54.91 54.71 1r3j h ALA 108 Cb 0.11 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 1r3j h ALA 108 CO -0.04 0.49 -0.53 0.00 0.00 0.00 0.00 179.25 179.18 1r3j h ALA 109 N 1.45 0.57 -0.62 0.00 0.00 -0.64 -1.82 119.26 118.20 1r3j h ALA 109 Ca 0.05 -0.51 -0.09 0.00 0.00 0.00 0.00 54.91 54.36 1r3j h ALA 109 Cb 0.59 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1r3j h ALA 109 CO 0.04 0.68 0.02 -0.07 0.00 0.00 0.00 179.25 179.92 1r3j h LEU 110 N 0.59 1.05 -0.55 0.00 3.38 -0.95 -1.93 115.31 116.91 1r3j h LEU 110 Ca 0.02 -0.30 -0.03 0.00 0.09 0.00 0.00 57.88 57.66 1r3j h LEU 110 Cb 1.11 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.55 1r3j h LEU 110 CO 0.11 1.09 0.21 0.00 0.09 0.00 0.00 178.44 179.95 1r3j h ALA 111 N 1.00 0.71 -0.77 1.53 0.00 -1.15 -1.39 119.26 119.19 1r3j h ALA 111 Ca 0.18 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.90 1r3j h ALA 111 Cb 0.54 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 1r3j h ALA 111 CO 0.03 0.33 0.40 1.15 0.00 0.00 0.00 179.25 181.16 1r3j h THR 112 N 0.74 1.24 -0.43 0.00 2.02 -1.11 -0.01 112.91 115.36 1r3j h THR 112 Ca 0.18 -0.62 -0.02 0.00 0.77 0.00 0.00 66.41 66.72 1r3j h THR 112 Cb 0.21 0.23 -0.02 0.00 -1.74 0.00 0.00 68.15 66.83 1r3j h THR 112 CO -0.01 0.27 0.19 -0.25 0.37 0.00 0.00 175.52 176.09 1r3j h TRP 113 N 1.08 0.64 -0.46 3.16 7.01 -1.07 -1.24 115.95 125.08 1r3j h TRP 113 Ca 0.27 -0.04 -0.10 0.00 2.11 0.00 0.00 58.89 61.13 1r3j h TRP 113 Cb 0.06 -0.20 -0.02 0.00 -2.10 0.00 0.00 29.16 26.91 1r3j h TRP 113 CO 0.00 0.54 -0.11 0.74 -2.79 0.00 0.00 178.44 176.82 1r3j h PHE 114 N 0.56 0.92 -0.60 2.65 0.04 -0.93 -2.15 116.94 117.43 1r3j h PHE 114 Ca 0.15 -0.17 -0.10 0.00 2.80 0.00 0.00 57.97 60.64 1r3j h PHE 114 Cb 0.16 -0.23 -0.02 0.00 2.20 0.00 0.00 35.95 38.05 1r3j h PHE 114 CO -0.00 0.90 -0.00 0.28 -0.60 0.00 0.00 178.31 178.88 1r3j h VAL 115 N 0.75 1.27 -0.39 -0.55 2.07 -0.73 -1.39 116.25 117.27 1r3j h VAL 115 Ca 0.12 -1.15 -0.08 0.00 0.82 0.00 0.00 66.70 66.40 1r3j h VAL 115 Cb 0.62 0.81 -0.01 0.00 -1.52 0.00 0.00 31.29 31.19 1r3j h VAL 115 CO 0.04 0.42 -0.08 1.23 0.02 0.00 0.00 177.57 179.20 1r3j h GLY 116 N 0.96 0.81 1.24 2.17 0.00 -1.11 -2.08 103.07 105.06 1r3j h GLY 116 Ca 0.17 -0.66 -0.07 0.00 0.00 0.00 0.00 47.33 46.76 1r3j h GLY 116 CO 0.03 0.61 0.06 0.07 0.00 0.00 0.00 176.54 177.31 1r3j h ARG 117 N 0.56 0.93 -0.24 4.80 0.11 -1.29 -2.50 114.38 116.75 1r3j h ARG 117 Ca 0.10 -0.24 -0.12 0.00 0.10 0.00 0.00 59.98 59.82 1r3j h ARG 117 Cb 0.60 -0.11 -0.01 0.00 1.11 0.00 0.00 29.97 31.56 1r3j h ARG 117 CO 0.04 0.88 -0.37 1.49 0.10 0.00 0.00 179.97 182.10 1r3j h GLU 118 N 0.87 0.54 -0.79 0.08 4.57 -1.16 -0.93 114.58 117.75 1r3j h GLU 118 Ca 0.17 -0.26 -0.04 0.00 -1.18 0.00 0.00 59.36 58.05 1r3j h GLU 118 Cb 0.42 -0.00 -0.04 0.00 -0.16 0.00 0.00 28.75 28.98 1r3j h GLU 118 CO 0.01 0.83 0.33 1.96 -1.18 0.00 0.00 179.01 180.96 1r3j h GLN 119 N 0.45 1.18 -0.02 1.92 4.20 -1.11 -0.91 115.11 120.82 1r3j h GLN 119 Ca 0.04 -0.21 -0.00 0.00 0.06 0.00 0.00 58.65 58.55 1r3j h GLN 119 Cb 0.86 -0.20 -0.00 0.00 0.30 0.00 0.00 27.48 28.44 1r3j h GLN 119 CO 0.07 0.95 0.01 0.93 -0.67 0.00 0.00 178.83 180.12 1r3j h GLU 120 N 1.15 0.03 -0.52 1.46 5.08 -1.19 0.27 114.58 120.87 1r3j h GLU 120 Ca 0.27 -0.01 0.12 0.00 -1.00 0.00 0.00 59.36 58.74 1r3j h GLU 120 Cb 0.20 -0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.42 1r3j h GLU 120 CO -0.02 0.22 0.36 -0.09 -1.00 0.00 0.00 179.01 178.47 1r3j h ARG 121 N -0.16 0.19 -0.00 2.33 2.43 -0.85 0.51 114.38 118.83 1r3j h ARG 121 Ca 0.01 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1r3j h ARG 121 Cb 0.20 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 29.71 1r3j h ARG 121 CO -0.00 0.12 -0.22 0.54 -1.51 0.00 0.00 179.97 178.90 1r3j n ARG 122 N -4.44 0.41 -2.17 0.20 1.74 -0.37 -4.92 116.66 107.10 1r3j n ARG 122 Ca 0.09 -0.18 -0.05 0.00 -0.77 0.00 0.00 57.85 56.94 1r3j n ARG 122 Cb 0.46 -1.50 0.00 0.00 -1.02 0.00 0.00 32.46 30.40 1r3j n ARG 122 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1r3j n GLY 123 N 1.39 0.22 0.90 -0.13 0.00 0.18 -5.08 105.19 102.67 1r3j n GLY 123 Ca 0.10 -0.66 0.12 0.00 0.00 0.00 0.00 46.02 45.59 1r3j n GLY 123 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89