#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aa1 s GLN 2 N 0.00 3.58 -0.20 2.12 -1.52 -1.26 -5.09 119.66 117.29 1aa1 s GLN 2 Ca 0.00 -0.15 -0.07 0.00 -1.95 0.00 0.00 55.36 53.19 1aa1 s GLN 2 Cb 0.00 -2.94 -0.04 0.00 -0.22 0.00 0.00 33.01 29.81 1aa1 s GLN 2 CO 0.00 0.54 0.07 0.08 -0.25 0.00 0.00 175.29 175.72 1aa1 s VAL 3 N -1.54 4.64 0.12 1.09 1.01 -1.26 -5.06 120.40 119.39 1aa1 s VAL 3 Ca 0.37 -0.08 -0.31 0.00 0.00 0.00 0.00 61.98 61.96 1aa1 s VAL 3 Cb -0.13 -3.11 -0.09 0.00 0.00 0.00 0.00 36.38 33.05 1aa1 s VAL 3 CO 0.23 0.42 1.60 0.86 0.00 0.00 0.00 175.10 178.21 1aa1 s TRP 4 N 0.77 2.78 0.62 5.22 -0.11 -1.26 -4.95 118.94 122.01 1aa1 s TRP 4 Ca 0.03 0.50 -0.19 0.00 1.22 0.00 0.00 56.10 57.67 1aa1 s TRP 4 Cb -0.13 -3.93 -0.03 0.00 -1.50 0.00 0.00 33.47 27.87 1aa1 s TRP 4 CO 0.02 -3.58 1.16 -2.30 -4.62 0.00 0.00 176.95 167.64 1aa1 n PRO 5 N 4.72 1.08 -0.11 5.86 -0.02 -1.26 -4.99 135.00 140.29 1aa1 n PRO 5 Ca 0.15 0.42 -0.15 0.00 -2.02 0.00 0.00 63.50 61.89 1aa1 n PRO 5 Cb 0.40 -2.38 -0.09 0.00 -0.02 0.00 0.00 33.50 31.40 1aa1 n PRO 5 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 1aa1 n ILE 6 N -1.75 1.20 -3.12 4.25 -0.00 -1.26 -4.86 119.36 113.82 1aa1 n ILE 6 Ca 0.14 -0.44 -0.39 0.00 -0.00 0.00 0.00 62.75 62.06 1aa1 n ILE 6 Cb 0.47 -1.30 -0.06 0.00 -0.00 0.00 0.00 39.64 38.75 1aa1 n ILE 6 CO 0.00 0.00 0.00 -0.76 -0.00 0.00 0.00 176.55 175.79 1aa1 s LEU 7 N -6.33 4.55 -1.64 1.39 1.43 -1.26 -4.28 118.68 112.54 1aa1 s LEU 7 Ca -0.28 1.46 -0.15 0.00 -1.03 0.00 0.00 54.13 54.13 1aa1 s LEU 7 Cb 0.08 -3.13 0.13 0.00 0.03 0.00 0.00 46.19 43.29 1aa1 s LEU 7 CO 0.47 0.23 0.71 0.59 0.23 0.00 0.00 176.35 178.58 1aa1 n ASN 8 N 1.59 -2.72 -1.88 2.29 3.02 -1.26 -4.87 115.26 111.43 1aa1 n ASN 8 Ca -0.08 -1.01 -0.22 0.00 -0.03 0.00 0.00 54.58 53.25 1aa1 n ASN 8 Cb 0.50 -2.81 0.06 0.00 -0.61 0.00 0.00 39.78 36.91 1aa1 n ASN 8 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1aa1 n LEU 9 N -4.40 5.06 -4.77 3.41 7.99 -1.26 -5.02 117.00 118.01 1aa1 n LEU 9 Ca -0.00 -4.55 -0.39 0.00 -0.01 0.00 0.00 56.01 51.05 1aa1 n LEU 9 Cb 0.53 -0.46 -0.01 0.00 -0.11 0.00 0.00 43.42 43.36 1aa1 n LEU 9 CO 0.84 1.91 0.92 -0.54 -1.51 0.00 0.00 177.39 179.00 1aa1 s LYS 10 N -3.58 4.11 0.36 3.23 -0.14 -1.26 -5.03 119.74 117.42 1aa1 s LYS 10 Ca 0.51 2.04 0.09 0.00 -1.36 0.00 0.00 55.97 57.26 1aa1 s LYS 10 Cb 0.42 -2.82 -0.07 0.00 -1.68 0.00 0.00 37.83 33.69 1aa1 s LYS 10 CO 0.02 -0.34 -0.07 0.15 -0.76 0.00 0.00 175.35 174.35 1aa1 s LYS 11 N -2.12 1.86 -0.36 1.68 -0.14 -1.26 -5.08 119.74 114.31 1aa1 s LYS 11 Ca 0.55 -1.96 0.11 0.00 -1.36 0.00 0.00 55.97 53.31 1aa1 s LYS 11 Cb -0.36 -1.70 0.45 0.00 -1.68 0.00 0.00 37.83 34.54 1aa1 s LYS 11 CO 0.46 0.10 1.07 0.66 -0.76 0.00 0.00 175.35 176.88 1aa1 n TYR 12 N -0.84 2.36 -4.43 3.18 4.02 -1.26 -4.99 117.16 115.20 1aa1 n TYR 12 Ca -0.05 -2.78 0.00 0.00 -0.01 0.00 0.00 57.90 55.06 1aa1 n TYR 12 Cb 0.64 -0.23 0.00 0.00 -0.02 0.00 0.00 39.34 39.73 1aa1 n TYR 12 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 1aa1 n GLU 13 N -0.39 0.00 -1.60 -0.72 -0.58 -1.26 -4.42 120.64 111.67 1aa1 n GLU 13 Ca 0.27 0.00 -0.62 0.00 -0.42 0.00 0.00 57.16 56.38 1aa1 n GLU 13 Cb 0.77 0.00 -0.09 0.00 -0.57 0.00 0.00 31.44 31.55 1aa1 n GLU 13 CO 0.00 0.00 0.00 2.41 -0.48 0.00 0.00 177.13 179.06 1aa1 n THR 14 N 0.00 0.00 -0.78 2.62 -1.04 -1.26 -0.93 114.28 112.89 1aa1 n THR 14 Ca 0.00 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.01 1aa1 n THR 14 Cb 0.00 -0.46 0.00 0.00 -1.82 0.00 0.00 70.33 68.05 1aa1 n THR 14 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1aa1 n LEU 15 N 3.79 0.00 0.07 -4.42 4.77 -1.26 -4.28 117.00 115.67 1aa1 n LEU 15 Ca 0.29 0.00 0.11 0.00 -0.03 0.00 0.00 56.01 56.39 1aa1 n LEU 15 Cb -0.05 0.00 0.45 0.00 -2.33 0.00 0.00 43.42 41.48 1aa1 n LEU 15 CO 0.83 0.00 0.85 -1.54 -1.33 0.00 0.00 177.39 176.20 1aa1 n SER 16 N 0.00 0.44 -0.56 -1.43 3.41 -0.11 -2.47 113.62 112.91 1aa1 n SER 16 Ca 0.00 0.58 0.13 0.00 -0.26 0.00 0.00 58.87 59.33 1aa1 n SER 16 Cb 0.00 -0.69 0.45 0.00 -0.26 0.00 0.00 64.21 63.71 1aa1 n SER 16 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 1aa1 n TYR 17 N -1.96 0.03 -3.85 7.33 4.02 -1.26 -4.83 117.16 116.63 1aa1 n TYR 17 Ca 0.04 -0.01 -0.21 0.00 -0.01 0.00 0.00 57.90 57.71 1aa1 n TYR 17 Cb 0.27 0.00 -0.02 0.00 -0.02 0.00 0.00 39.34 39.57 1aa1 n TYR 17 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 1aa1 s LEU 18 N -1.95 4.05 0.67 7.72 1.43 -1.03 -5.07 118.68 124.50 1aa1 s LEU 18 Ca 0.36 -0.12 -0.17 0.00 -1.03 0.00 0.00 54.13 53.16 1aa1 s LEU 18 Cb 0.21 -2.66 0.00 0.00 0.03 0.00 0.00 46.19 43.77 1aa1 s LEU 18 CO 0.32 -0.19 1.29 -2.84 0.23 0.00 0.00 176.35 175.17 1aa1 s PRO 19 N -4.00 2.42 0.24 1.29 0.02 -1.26 -4.84 135.00 128.86 1aa1 s PRO 19 Ca 0.37 2.04 -0.29 0.00 0.02 0.00 0.00 61.00 63.14 1aa1 s PRO 19 Cb -0.09 -1.83 -0.15 0.00 0.02 0.00 0.00 34.50 32.45 1aa1 s PRO 19 CO 0.28 -1.69 0.95 -2.30 -0.33 0.00 0.00 177.00 173.91 1aa1 n PRO 20 N -2.09 1.01 -2.34 5.54 -0.02 -1.26 -4.89 135.00 130.96 1aa1 n PRO 20 Ca 0.16 0.36 -0.41 0.00 -2.02 0.00 0.00 63.50 61.59 1aa1 n PRO 20 Cb 0.48 -1.68 -0.03 0.00 -0.02 0.00 0.00 33.50 32.25 1aa1 n PRO 20 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 1aa1 s LEU 21 N 1.00 4.48 0.61 2.45 1.43 -1.26 -5.04 118.68 122.35 1aa1 s LEU 21 Ca 0.64 2.35 -0.08 0.00 -1.03 0.00 0.00 54.13 56.01 1aa1 s LEU 21 Cb -0.79 -3.62 0.00 0.00 0.03 0.00 0.00 46.19 41.81 1aa1 s LEU 21 CO 0.57 -0.34 0.95 0.42 0.23 0.00 0.00 176.35 178.19 1aa1 s THR 22 N -0.61 3.86 0.42 5.49 -4.23 -1.26 -4.83 115.64 114.49 1aa1 s THR 22 Ca 0.50 0.24 0.16 0.00 -1.18 0.00 0.00 61.69 61.41 1aa1 s THR 22 Cb -0.34 -3.55 0.36 0.00 1.34 0.00 0.00 72.50 70.31 1aa1 s THR 22 CO 0.41 -0.62 1.91 0.71 -0.54 0.00 0.00 174.62 176.49 1aa1 h THR 23 N -0.28 0.78 0.26 3.99 1.35 -1.98 0.18 112.91 117.22 1aa1 h THR 23 Ca -0.45 -0.15 -0.01 0.00 -0.55 0.00 0.00 66.41 65.25 1aa1 h THR 23 Cb 1.24 0.32 0.00 0.00 -1.73 0.00 0.00 68.15 67.98 1aa1 h THR 23 CO 0.62 0.08 -0.12 0.44 -0.25 0.00 0.00 175.52 176.28 1aa1 h ASP 24 N 0.43 -0.29 0.61 5.36 3.32 -1.99 0.35 116.42 124.20 1aa1 h ASP 24 Ca 0.39 -0.21 -0.03 0.00 0.02 0.00 0.00 57.03 57.19 1aa1 h ASP 24 Cb 0.88 0.08 -0.00 0.00 0.22 0.00 0.00 39.33 40.50 1aa1 h ASP 24 CO -0.13 0.09 -0.15 0.06 -1.72 0.00 0.00 179.24 177.39 1aa1 h GLN 25 N -0.72 0.00 -0.32 3.56 3.07 -1.79 -1.23 115.11 117.69 1aa1 h GLN 25 Ca -0.04 0.00 -0.15 0.00 0.09 0.00 0.00 58.65 58.55 1aa1 h GLN 25 Cb 0.49 0.00 -0.00 0.00 0.08 0.00 0.00 27.48 28.04 1aa1 h GLN 25 CO 0.06 0.15 -0.40 1.25 0.09 0.00 0.00 178.83 179.98 1aa1 h LEU 26 N 0.00 0.91 -0.94 0.06 5.85 -0.53 -1.88 115.31 118.78 1aa1 h LEU 26 Ca -0.00 -0.49 -0.10 0.00 0.84 0.00 0.00 57.88 58.13 1aa1 h LEU 26 Cb 0.50 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 1aa1 h LEU 26 CO 0.02 1.22 -0.28 0.00 -0.34 0.00 0.00 178.44 179.06 1aa1 h ALA 27 N 0.72 1.11 -0.42 1.25 0.00 -0.07 -2.53 119.26 119.31 1aa1 h ALA 27 Ca 0.04 -0.35 -0.11 0.00 0.00 0.00 0.00 54.91 54.49 1aa1 h ALA 27 Cb 0.99 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1aa1 h ALA 27 CO 0.09 0.56 -0.17 0.00 0.00 0.00 0.00 179.25 179.74 1aa1 h ARG 28 N 0.39 0.79 -0.40 0.00 2.47 -0.95 -0.23 114.38 116.46 1aa1 h ARG 28 Ca 0.05 -0.29 -0.12 0.00 -1.26 0.00 0.00 59.98 58.36 1aa1 h ARG 28 Cb 0.69 -0.05 -0.01 0.00 -1.65 0.00 0.00 29.97 28.95 1aa1 h ARG 28 CO 0.05 0.91 -0.24 1.96 0.56 0.00 0.00 179.97 183.21 1aa1 h GLN 29 N 0.70 0.81 -0.27 0.04 1.08 -1.14 -2.10 115.11 114.23 1aa1 h GLN 29 Ca 0.11 -0.34 -0.11 0.00 -1.45 0.00 0.00 58.65 56.86 1aa1 h GLN 29 Cb 0.67 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.05 1aa1 h GLN 29 CO 0.05 0.96 -0.29 0.28 -0.95 0.00 0.00 178.83 178.88 1aa1 h VAL 30 N 0.70 1.28 -0.22 -0.54 2.07 -1.17 -2.39 116.25 115.98 1aa1 h VAL 30 Ca 0.09 -1.38 -0.05 0.00 0.82 0.00 0.00 66.70 66.18 1aa1 h VAL 30 Cb 0.77 1.39 -0.01 0.00 -1.52 0.00 0.00 31.29 31.92 1aa1 h VAL 30 CO 0.06 0.44 -0.10 -0.78 0.02 0.00 0.00 177.57 177.22 1aa1 h ASP 31 N 0.48 0.32 -0.58 0.57 1.82 -0.76 -2.12 116.42 116.14 1aa1 h ASP 31 Ca 0.06 -0.07 -0.01 0.00 -0.39 0.00 0.00 57.03 56.62 1aa1 h ASP 31 Cb 0.75 -0.09 -0.03 0.00 0.68 0.00 0.00 39.33 40.65 1aa1 h ASP 31 CO 0.06 0.46 0.32 0.22 -1.61 0.00 0.00 179.24 178.69 1aa1 h TYR 32 N 0.33 0.80 0.54 0.28 3.20 -0.86 0.18 116.97 121.43 1aa1 h TYR 32 Ca 0.07 -0.02 -0.03 0.00 3.14 0.00 0.00 58.73 61.89 1aa1 h TYR 32 Cb 0.38 -0.26 0.01 0.00 1.54 0.00 0.00 36.73 38.40 1aa1 h TYR 32 CO 0.01 0.58 -0.26 -0.07 -1.64 0.00 0.00 178.16 176.77 1aa1 h LEU 33 N 0.79 -0.62 -0.52 2.82 4.07 -1.22 -2.60 115.31 118.03 1aa1 h LEU 33 Ca 0.21 0.01 0.08 0.00 0.08 0.00 0.00 57.88 58.26 1aa1 h LEU 33 Cb 0.04 0.16 -0.06 0.00 1.08 0.00 0.00 40.66 41.88 1aa1 h LEU 33 CO -0.03 -0.43 0.17 -0.07 -1.08 0.00 0.00 178.44 176.99 1aa1 h LEU 34 N -0.74 0.14 -2.22 1.67 3.38 -1.27 -0.39 115.31 115.88 1aa1 h LEU 34 Ca -0.07 0.07 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1aa1 h LEU 34 Cb 0.57 0.07 -0.00 0.00 0.09 0.00 0.00 40.66 41.38 1aa1 h LEU 34 CO 0.12 0.10 -0.04 0.78 0.09 0.00 0.00 178.44 179.50 1aa1 h ASN 35 N 0.33 0.00 -0.11 -0.43 2.35 -0.91 0.21 115.58 117.03 1aa1 h ASN 35 Ca 0.26 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 56.01 1aa1 h ASN 35 Cb 0.30 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.67 1aa1 h ASN 35 CO -0.28 0.04 0.00 0.59 -1.65 0.00 0.00 177.43 176.13 1aa1 n ASN 36 N -3.99 2.27 -1.51 5.81 3.02 -0.29 -4.94 115.26 115.64 1aa1 n ASN 36 Ca -0.03 -1.76 -0.12 0.00 -0.03 0.00 0.00 54.58 52.64 1aa1 n ASN 36 Cb 0.12 -0.06 0.00 0.00 -0.61 0.00 0.00 39.78 39.24 1aa1 n ASN 36 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1aa1 n LYS 37 N 0.75 -1.52 -3.64 3.52 4.76 0.06 -5.02 118.16 117.08 1aa1 n LYS 37 Ca 0.17 0.57 -0.34 0.00 -2.87 0.00 0.00 58.31 55.84 1aa1 n LYS 37 Cb 0.46 -4.70 -0.05 0.00 -1.84 0.00 0.00 35.03 28.90 1aa1 n LYS 37 CO 0.00 0.00 0.00 -1.58 -1.37 0.00 0.00 177.40 174.45 1aa1 s TRP 38 N -2.69 3.54 -0.22 2.13 0.51 -0.41 -4.80 118.94 117.00 1aa1 s TRP 38 Ca 0.05 0.67 -0.18 0.00 -2.12 0.00 0.00 56.10 54.52 1aa1 s TRP 38 Cb -0.02 -2.07 -0.03 0.00 -0.81 0.00 0.00 33.47 30.53 1aa1 s TRP 38 CO 0.06 0.50 0.51 0.08 -0.51 0.00 0.00 176.95 177.60 1aa1 s VAL 39 N -1.47 5.10 0.41 4.03 1.01 0.41 -4.23 120.40 125.65 1aa1 s VAL 39 Ca 0.35 0.92 -0.20 0.00 0.00 0.00 0.00 61.98 63.05 1aa1 s VAL 39 Cb -0.13 -3.83 -0.11 0.00 0.00 0.00 0.00 36.38 32.31 1aa1 s VAL 39 CO 0.20 0.15 0.91 -2.16 0.00 0.00 0.00 175.10 174.20 1aa1 s PRO 40 N 1.83 4.19 -0.00 2.72 0.04 -1.26 -0.39 135.00 142.13 1aa1 s PRO 40 Ca 0.23 1.04 -0.22 0.00 0.04 0.00 0.00 61.00 62.09 1aa1 s PRO 40 Cb -0.15 -2.24 0.04 0.00 0.04 0.00 0.00 34.50 32.19 1aa1 s PRO 40 CO 0.09 0.01 0.48 0.00 0.04 0.00 0.00 177.00 177.62 1aa1 s LEU 42 N -1.52 3.34 0.02 0.00 1.02 -1.26 -1.13 118.68 119.16 1aa1 s LEU 42 Ca -0.10 -0.06 0.04 0.00 0.02 0.00 0.00 54.13 54.03 1aa1 s LEU 42 Cb -0.02 -1.89 -0.02 0.00 0.02 0.00 0.00 46.19 44.28 1aa1 s LEU 42 CO 0.04 0.29 -0.12 -1.61 0.02 0.00 0.00 176.35 174.97 1aa1 s GLU 43 N -1.40 0.85 0.05 1.70 2.02 -0.82 -0.19 118.70 120.90 1aa1 s GLU 43 Ca 0.18 -0.62 0.00 0.00 0.02 0.00 0.00 54.97 54.54 1aa1 s GLU 43 Cb -0.11 -0.82 -0.03 0.00 0.10 0.00 0.00 34.13 33.27 1aa1 s GLU 43 CO 0.08 0.21 -0.04 -0.59 0.02 0.00 0.00 175.26 174.93 1aa1 s PHE 44 N -0.70 0.50 -0.12 1.61 -0.71 0.03 -1.11 117.98 117.49 1aa1 s PHE 44 Ca 0.01 -0.78 -0.08 0.00 -1.04 0.00 0.00 56.93 55.05 1aa1 s PHE 44 Cb -0.07 -0.34 0.04 0.00 -1.21 0.00 0.00 43.02 41.45 1aa1 s PHE 44 CO 0.01 -0.24 0.30 -2.00 -1.34 0.00 0.00 175.22 171.95 1aa1 s GLU 45 N -2.72 0.29 -0.13 1.99 2.56 -0.66 -1.58 118.70 118.44 1aa1 s GLU 45 Ca -0.03 0.56 0.10 0.00 0.00 0.00 0.00 54.97 55.61 1aa1 s GLU 45 Cb -0.01 -0.02 -0.15 0.00 2.00 0.00 0.00 34.13 35.95 1aa1 s GLU 45 CO -0.05 -0.13 0.02 0.25 -0.56 0.00 0.00 175.26 174.80 1aa1 n THR 46 N 3.90 0.86 -0.08 -1.70 -2.24 -1.26 -0.88 114.28 112.88 1aa1 n THR 46 Ca -0.22 -0.51 -0.22 0.00 -2.27 0.00 0.00 64.05 60.84 1aa1 n THR 46 Cb 0.55 -0.71 -0.12 0.00 -2.10 0.00 0.00 70.33 67.95 1aa1 n THR 46 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1aa1 h ASP 47 N 0.00 0.10 -3.32 3.42 5.19 -1.96 -3.46 116.42 116.39 1aa1 h ASP 47 Ca -0.34 -0.61 -0.60 0.00 -0.62 0.00 0.00 57.03 54.86 1aa1 h ASP 47 Cb 1.74 -0.03 -0.40 0.00 0.18 0.00 0.00 39.33 40.82 1aa1 h ASP 47 CO 0.01 1.58 -0.75 -1.00 -3.12 0.00 0.00 179.24 175.95 1aa1 s HIS 48 N -2.41 1.80 -1.08 4.55 3.76 -1.26 -4.98 115.29 115.67 1aa1 s HIS 48 Ca -0.27 -2.18 0.18 0.00 -0.15 0.00 0.00 55.06 52.64 1aa1 s HIS 48 Cb 0.06 -1.75 0.81 0.00 1.11 0.00 0.00 32.58 32.81 1aa1 s HIS 48 CO 0.64 -0.81 1.58 0.41 -0.85 0.00 0.00 174.74 175.70 1aa1 n GLY 49 N 3.92 -1.08 3.29 -2.22 0.00 -1.26 -4.81 105.19 103.02 1aa1 n GLY 49 Ca 0.06 -0.07 -0.16 0.00 0.00 0.00 0.00 46.02 45.86 1aa1 n GLY 49 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 1aa1 s PHE 50 N -2.92 1.41 0.38 1.61 -0.12 -1.26 -5.01 117.98 112.07 1aa1 s PHE 50 Ca 0.11 -0.82 -0.27 0.00 -0.05 0.00 0.00 56.93 55.90 1aa1 s PHE 50 Cb 0.12 -0.76 -0.09 0.00 -0.63 0.00 0.00 43.02 41.66 1aa1 s PHE 50 CO 0.32 0.04 1.29 0.08 -0.05 0.00 0.00 175.22 176.90 1aa1 s VAL 51 N -3.35 2.71 0.36 -2.49 1.01 -1.26 -4.72 120.40 112.66 1aa1 s VAL 51 Ca 0.22 0.66 -0.05 0.00 0.00 0.00 0.00 61.98 62.81 1aa1 s VAL 51 Cb 0.04 -3.40 0.02 0.00 0.00 0.00 0.00 36.38 33.04 1aa1 s VAL 51 CO 0.04 0.11 0.55 0.00 0.00 0.00 0.00 175.10 175.80 1aa1 n TYR 52 N 0.35 -1.64 -3.57 5.22 4.11 -0.43 -5.00 117.16 116.20 1aa1 n TYR 52 Ca 0.02 -2.22 -0.29 0.00 -0.00 0.00 0.00 57.90 55.41 1aa1 n TYR 52 Cb 0.43 0.62 -0.14 0.00 -0.00 0.00 0.00 39.34 40.26 1aa1 n TYR 52 CO 0.00 0.00 0.00 1.03 -0.00 0.00 0.00 176.86 177.89 1aa1 s ARG 53 N -2.64 0.47 -0.16 -3.48 0.52 -1.26 0.15 118.95 112.55 1aa1 s ARG 53 Ca 0.26 -0.96 -0.07 0.00 -0.52 0.00 0.00 55.73 54.44 1aa1 s ARG 53 Cb -0.02 -1.46 -0.07 0.00 0.52 0.00 0.00 34.95 33.93 1aa1 s ARG 53 CO 0.19 -1.07 -0.20 -1.91 0.02 0.00 0.00 175.30 172.33 1aa1 n GLU 54 N 4.73 0.34 0.10 3.54 2.13 -1.26 -4.79 120.64 125.43 1aa1 n GLU 54 Ca 0.01 0.14 0.12 0.00 0.66 0.00 0.00 57.16 58.09 1aa1 n GLU 54 Cb 0.40 -1.07 0.24 0.00 0.27 0.00 0.00 31.44 31.28 1aa1 n GLU 54 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 1aa1 h HIS 55 N -0.53 0.00 -2.54 4.31 3.86 -1.99 -3.48 115.15 114.78 1aa1 h HIS 55 Ca -0.40 0.00 0.09 0.00 -1.16 0.00 0.00 60.37 58.90 1aa1 h HIS 55 Cb 1.36 0.00 -0.12 0.00 1.06 0.00 0.00 27.41 29.71 1aa1 h HIS 55 CO -0.05 0.00 0.40 -1.58 0.86 0.00 0.00 177.93 177.56 1aa1 s HIS 56 N -3.17 -0.34 0.00 2.45 2.46 -1.26 -5.08 115.29 110.35 1aa1 s HIS 56 Ca 0.07 0.13 0.00 0.00 0.47 0.00 0.00 55.06 55.73 1aa1 s HIS 56 Cb 0.11 0.58 0.00 0.00 -0.13 0.00 0.00 32.58 33.14 1aa1 s HIS 56 CO 0.67 -0.74 0.60 0.09 -2.47 0.00 0.00 174.74 172.90 1aa1 n ASN 57 N -0.34 0.63 -4.78 9.88 3.02 -1.26 -4.82 115.26 117.58 1aa1 n ASN 57 Ca -0.10 -1.29 -0.31 0.00 -0.03 0.00 0.00 54.58 52.85 1aa1 n ASN 57 Cb 0.62 0.00 0.07 0.00 -0.61 0.00 0.00 39.78 39.87 1aa1 n ASN 57 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 1aa1 s SER 58 N -0.29 4.82 0.17 6.41 1.04 -1.26 -4.92 113.70 119.67 1aa1 s SER 58 Ca 0.00 1.78 -0.33 0.00 0.48 0.00 0.00 55.95 57.88 1aa1 s SER 58 Cb 0.00 -2.52 -0.15 0.00 0.10 0.00 0.00 66.02 63.45 1aa1 s SER 58 CO 0.00 -1.82 1.29 -2.65 0.98 0.00 0.00 173.24 171.03 1aa1 n PRO 59 N -3.29 1.45 -0.84 4.02 -0.02 -1.26 -1.76 135.00 133.30 1aa1 n PRO 59 Ca 0.09 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.09 1aa1 n PRO 59 Cb 0.53 -2.10 0.00 0.00 -0.02 0.00 0.00 33.50 31.91 1aa1 n PRO 59 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1aa1 n GLY 60 N 2.25 1.28 3.64 -1.23 0.00 -1.26 -5.01 105.19 104.87 1aa1 n GLY 60 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.81 1aa1 n GLY 60 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1aa1 s TYR 61 N -3.80 3.29 -0.03 1.61 6.14 -0.72 -5.08 117.35 118.75 1aa1 s TYR 61 Ca 0.00 0.13 -0.12 0.00 0.64 0.00 0.00 57.07 57.72 1aa1 s TYR 61 Cb 0.00 -2.17 0.02 0.00 0.42 0.00 0.00 41.96 40.22 1aa1 s TYR 61 CO 0.00 0.10 0.26 0.71 0.64 0.00 0.00 175.55 177.26 1aa1 s TYR 62 N 0.72 -0.16 0.29 4.97 2.02 -1.26 -4.71 117.35 119.22 1aa1 s TYR 62 Ca 0.06 0.28 0.05 0.00 -0.37 0.00 0.00 57.07 57.08 1aa1 s TYR 62 Cb -0.13 0.06 -0.02 0.00 -0.40 0.00 0.00 41.96 41.47 1aa1 s TYR 62 CO 0.02 -0.32 0.42 -0.51 -1.57 0.00 0.00 175.55 173.59 1aa1 s ASP 63 N -1.03 6.20 0.00 2.29 1.01 0.12 -4.52 116.67 120.74 1aa1 s ASP 63 Ca -0.11 0.05 0.00 0.00 0.71 0.00 0.00 52.55 53.20 1aa1 s ASP 63 Cb -0.05 -1.69 0.00 0.00 1.01 0.00 0.00 42.92 42.19 1aa1 s ASP 63 CO 0.03 -0.22 0.00 0.61 0.21 0.00 0.00 175.17 175.80 1aa1 n GLY 64 N -1.54 0.74 0.13 0.21 0.00 -1.26 -1.32 105.19 102.14 1aa1 n GLY 64 Ca -0.06 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.74 1aa1 n GLY 64 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1aa1 h ARG 65 N 2.54 0.40 -6.35 1.61 3.08 -1.90 -3.40 114.38 110.35 1aa1 h ARG 65 Ca 0.00 -0.69 -0.54 0.00 0.07 0.00 0.00 59.98 58.82 1aa1 h ARG 65 Cb 0.00 0.26 -0.03 0.00 0.08 0.00 0.00 29.97 30.28 1aa1 h ARG 65 CO 0.00 1.33 0.36 0.71 -1.07 0.00 0.00 179.97 181.30 1aa1 s TYR 66 N -2.50 3.64 0.13 3.04 2.02 -1.26 -5.05 117.35 117.36 1aa1 s TYR 66 Ca -0.12 1.64 0.01 0.00 -0.37 0.00 0.00 57.07 58.24 1aa1 s TYR 66 Cb 0.02 -3.09 0.01 0.00 -0.40 0.00 0.00 41.96 38.50 1aa1 s TYR 66 CO 0.88 -0.02 0.11 0.91 -1.57 0.00 0.00 175.55 175.86 1aa1 n TRP 67 N 4.00 -1.52 -4.30 2.71 7.02 -1.26 -5.09 117.44 119.00 1aa1 n TRP 67 Ca 0.06 -0.56 -0.34 0.00 -1.02 0.00 0.00 57.50 55.63 1aa1 n TRP 67 Cb 0.51 -0.11 -0.10 0.00 -2.42 0.00 0.00 31.31 29.18 1aa1 n TRP 67 CO 0.00 0.00 0.00 -0.08 -2.02 0.00 0.00 177.69 175.59 1aa1 s THR 68 N -0.54 4.28 0.14 -0.99 -1.32 -0.62 -4.91 115.64 111.69 1aa1 s THR 68 Ca 0.09 -0.24 -0.31 0.00 -1.21 0.00 0.00 61.69 60.02 1aa1 s THR 68 Cb -0.01 -2.85 -0.09 0.00 -1.51 0.00 0.00 72.50 68.04 1aa1 s THR 68 CO 0.05 0.54 1.52 -0.32 -2.21 0.00 0.00 174.62 174.21 1aa1 s MET 69 N -0.20 4.24 -0.48 7.08 1.75 -1.26 -0.79 119.30 129.64 1aa1 s MET 69 Ca 0.05 2.27 -0.23 0.00 -1.25 0.00 0.00 55.69 56.53 1aa1 s MET 69 Cb -0.12 -3.24 0.03 0.00 2.84 0.00 0.00 34.83 34.34 1aa1 s MET 69 CO 0.02 -0.57 0.81 -0.46 -0.65 0.00 0.00 175.02 174.17 1aa1 s TRP 70 N 1.32 2.95 0.00 4.11 -0.11 0.74 -4.88 118.94 123.06 1aa1 s TRP 70 Ca 0.69 0.06 0.00 0.00 1.22 0.00 0.00 56.10 58.06 1aa1 s TRP 70 Cb -0.41 -3.76 0.00 0.00 -1.50 0.00 0.00 33.47 27.80 1aa1 s TRP 70 CO 0.31 -1.08 0.00 1.63 -4.62 0.00 0.00 176.95 173.18 1aa1 n LYS 71 N 6.86 0.00 -4.15 5.86 5.02 -1.26 -4.41 118.16 126.08 1aa1 n LYS 71 Ca 0.01 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.21 1aa1 n LYS 71 Cb 0.48 0.00 -0.10 0.00 -0.02 0.00 0.00 35.03 35.39 1aa1 n LYS 71 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1aa1 s LEU 72 N 0.00 2.08 0.42 -0.35 1.43 -1.26 -5.07 118.68 115.93 1aa1 s LEU 72 Ca 0.00 -1.13 -0.27 0.00 -1.03 0.00 0.00 54.13 51.70 1aa1 s LEU 72 Cb 0.00 0.18 -0.10 0.00 0.03 0.00 0.00 46.19 46.30 1aa1 s LEU 72 CO 0.00 -0.65 1.46 -2.65 0.23 0.00 0.00 176.35 174.74 1aa1 n PRO 73 N -0.06 2.45 -1.94 1.29 -0.02 -1.26 -4.77 135.00 130.68 1aa1 n PRO 73 Ca -0.08 0.86 -0.42 0.00 -2.02 0.00 0.00 63.50 61.84 1aa1 n PRO 73 Cb 0.63 -2.64 0.00 0.00 -0.02 0.00 0.00 33.50 31.46 1aa1 n PRO 73 CO 0.00 0.00 0.00 -1.33 1.98 0.00 0.00 175.50 176.15 1aa1 n MET 74 N 0.11 3.22 -1.85 -0.52 2.81 0.36 -4.97 117.12 116.27 1aa1 n MET 74 Ca 0.03 -2.95 -0.40 0.00 -1.81 0.00 0.00 57.70 52.57 1aa1 n MET 74 Cb 0.40 -3.12 0.01 0.00 -0.71 0.00 0.00 33.22 29.80 1aa1 n MET 74 CO 0.00 0.00 0.00 -0.06 1.51 0.00 0.00 175.97 177.42 1aa1 s PHE 75 N 1.99 2.56 -0.14 2.03 0.08 -1.26 -2.30 117.98 120.95 1aa1 s PHE 75 Ca 0.45 1.28 0.00 0.00 0.12 0.00 0.00 56.93 58.78 1aa1 s PHE 75 Cb 0.13 -3.89 0.00 0.00 -0.57 0.00 0.00 43.02 38.69 1aa1 s PHE 75 CO -0.05 -2.77 0.00 0.41 -0.10 0.00 0.00 175.22 172.70 1aa1 n GLY 76 N 0.58 0.41 3.76 4.36 0.00 -1.26 -4.98 105.19 108.05 1aa1 n GLY 76 Ca 0.04 -0.10 -0.41 0.00 0.00 0.00 0.00 46.02 45.55 1aa1 n GLY 76 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1aa1 n THR 78 N 1.53 0.00 -4.50 0.00 -2.24 -1.26 -5.02 114.28 102.79 1aa1 n THR 78 Ca 0.01 -0.28 -0.28 0.00 -2.27 0.00 0.00 64.05 61.23 1aa1 n THR 78 Cb 0.43 0.88 -0.17 0.00 -2.10 0.00 0.00 70.33 69.37 1aa1 n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1aa1 s ASP 79 N -0.83 2.31 0.54 3.42 2.15 -1.26 -5.00 116.67 118.01 1aa1 s ASP 79 Ca 0.00 -0.40 0.25 0.00 0.43 0.00 0.00 52.55 52.83 1aa1 s ASP 79 Cb 0.00 -1.04 1.42 0.00 -0.30 0.00 0.00 42.92 43.01 1aa1 s ASP 79 CO 0.00 0.02 2.03 -0.65 -0.17 0.00 0.00 175.17 176.40 1aa1 h PRO 80 N 7.32 0.00 -0.21 4.34 0.11 -1.92 -0.27 132.00 141.36 1aa1 h PRO 80 Ca -0.30 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.79 1aa1 h PRO 80 Cb 1.18 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 1aa1 h PRO 80 CO 0.48 0.00 0.04 0.00 -0.21 0.00 0.00 178.00 178.31 1aa1 h ALA 81 N 1.77 1.68 -0.17 -0.75 0.00 -1.95 -1.46 119.26 118.37 1aa1 h ALA 81 Ca 0.18 -0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1aa1 h ALA 81 Cb 0.77 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1aa1 h ALA 81 CO -0.00 0.25 0.10 1.96 0.00 0.00 0.00 179.25 181.55 1aa1 h GLN 82 N 0.30 0.20 -0.07 0.00 4.20 -1.47 0.55 115.11 118.81 1aa1 h GLN 82 Ca 0.07 -0.01 -0.00 0.00 0.06 0.00 0.00 58.65 58.77 1aa1 h GLN 82 Cb 0.14 -0.04 -0.00 0.00 0.30 0.00 0.00 27.48 27.88 1aa1 h GLN 82 CO -0.00 0.13 0.03 0.28 -0.67 0.00 0.00 178.83 178.60 1aa1 h VAL 83 N 0.20 1.14 0.00 -0.54 2.07 -1.48 -2.15 116.25 115.49 1aa1 h VAL 83 Ca 0.07 -0.41 -0.03 0.00 0.82 0.00 0.00 66.70 67.15 1aa1 h VAL 83 Cb 0.00 1.28 -0.00 0.00 -1.52 0.00 0.00 31.29 31.05 1aa1 h VAL 83 CO -0.04 0.12 -0.15 -0.07 0.02 0.00 0.00 177.57 177.45 1aa1 h LEU 84 N -0.04 0.00 -0.30 2.57 3.38 -1.13 -0.69 115.31 119.11 1aa1 h LEU 84 Ca 0.02 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.94 1aa1 h LEU 84 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 1aa1 h LEU 84 CO -0.00 0.15 -0.03 0.78 0.09 0.00 0.00 178.44 179.42 1aa1 h ASN 85 N 0.00 0.54 -0.56 -0.43 2.35 -0.50 -1.50 115.58 115.49 1aa1 h ASN 85 Ca -0.00 -0.34 -0.07 0.00 -0.55 0.00 0.00 56.30 55.34 1aa1 h ASN 85 Cb 0.34 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 38.54 1aa1 h ASN 85 CO 0.02 0.75 0.10 -0.33 -1.65 0.00 0.00 177.43 176.32 1aa1 h GLU 86 N 0.32 0.96 -0.64 0.81 4.39 -0.66 -1.17 114.58 118.59 1aa1 h GLU 86 Ca 0.08 -0.23 0.05 0.00 0.34 0.00 0.00 59.36 59.60 1aa1 h GLU 86 Cb 0.49 -0.12 -0.05 0.00 -0.10 0.00 0.00 28.75 28.96 1aa1 h GLU 86 CO 0.02 0.88 0.35 1.25 -1.16 0.00 0.00 179.01 180.36 1aa1 h LEU 87 N 0.91 0.53 -0.59 1.33 5.85 -0.91 0.26 115.31 122.68 1aa1 h LEU 87 Ca 0.19 0.03 -0.04 0.00 0.84 0.00 0.00 57.88 58.89 1aa1 h LEU 87 Cb 0.39 -0.08 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 1aa1 h LEU 87 CO 0.01 0.35 0.21 -0.08 -0.34 0.00 0.00 178.44 178.59 1aa1 h GLU 88 N 0.66 0.90 -0.48 1.25 4.57 -0.72 -0.54 114.58 120.23 1aa1 h GLU 88 Ca 0.28 -0.18 -0.11 0.00 -1.18 0.00 0.00 59.36 58.17 1aa1 h GLU 88 Cb 0.16 -0.14 -0.02 0.00 -0.16 0.00 0.00 28.75 28.60 1aa1 h GLU 88 CO -0.17 0.79 -0.15 1.49 -1.18 0.00 0.00 179.01 179.78 1aa1 h GLU 89 N 0.83 0.92 -0.18 1.92 4.81 -0.44 -1.21 114.58 121.22 1aa1 h GLU 89 Ca 0.19 -0.35 -0.01 0.00 -0.13 0.00 0.00 59.36 59.06 1aa1 h GLU 89 Cb 0.24 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 1aa1 h GLU 89 CO -0.01 1.00 0.06 0.00 -0.73 0.00 0.00 179.01 179.33 1aa1 h LYS 91 N 0.12 1.19 -0.54 0.00 1.57 -0.97 0.43 116.57 118.37 1aa1 h LYS 91 Ca 0.06 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 58.77 1aa1 h LYS 91 Cb 0.21 -0.27 -0.03 0.00 0.08 0.00 0.00 32.23 32.23 1aa1 h LYS 91 CO -0.00 0.78 0.35 -0.22 -0.57 0.00 0.00 179.45 179.79 1aa1 h LYS 92 N 1.22 0.71 0.00 3.15 3.11 -0.91 -1.33 116.57 122.53 1aa1 h LYS 92 Ca 0.37 -0.05 -0.21 0.00 -2.81 0.00 0.00 60.65 57.95 1aa1 h LYS 92 Cb -0.03 -0.16 -0.03 0.00 -1.00 0.00 0.00 32.23 31.01 1aa1 h LYS 92 CO -0.11 0.48 -1.02 1.49 -2.81 0.00 0.00 179.45 177.48 1aa1 h GLU 93 N 0.73 0.00 -2.10 1.90 4.81 -0.47 -3.39 114.58 116.05 1aa1 h GLU 93 Ca 0.20 0.00 -0.56 0.00 -0.13 0.00 0.00 59.36 58.87 1aa1 h GLU 93 Cb -0.07 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 28.91 1aa1 h GLU 93 CO -0.04 0.96 -0.91 0.66 -0.73 0.00 0.00 179.01 178.95 1aa1 n TYR 94 N -3.33 1.51 0.37 0.92 4.01 0.14 -4.91 117.16 115.88 1aa1 n TYR 94 Ca -0.01 -3.84 0.05 0.00 -0.16 0.00 0.00 57.90 53.94 1aa1 n TYR 94 Cb 0.94 -0.44 0.22 0.00 -0.31 0.00 0.00 39.34 39.75 1aa1 n TYR 94 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1aa1 n PRO 95 N 0.78 0.03 0.00 -0.72 -0.04 -0.51 -1.33 135.00 133.21 1aa1 n PRO 95 Ca 0.26 0.30 0.12 0.00 -0.04 0.00 0.00 63.50 64.14 1aa1 n PRO 95 Cb 0.50 -1.50 0.10 0.00 -0.04 0.00 0.00 33.50 32.57 1aa1 n PRO 95 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 1aa1 n ASN 96 N -1.46 2.97 -4.89 3.54 6.94 -1.26 -4.63 115.26 116.47 1aa1 n ASN 96 Ca 0.03 -1.99 -0.23 0.00 -0.02 0.00 0.00 54.58 52.37 1aa1 n ASN 96 Cb 0.11 0.01 -0.04 0.00 -2.36 0.00 0.00 39.78 37.50 1aa1 n ASN 96 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1aa1 s ALA 97 N -2.01 3.76 0.05 -2.53 0.00 -0.44 -4.79 121.76 115.81 1aa1 s ALA 97 Ca 0.28 -1.25 -0.20 0.00 0.00 0.00 0.00 51.96 50.80 1aa1 s ALA 97 Cb 0.20 -1.54 -0.06 0.00 0.00 0.00 0.00 23.12 21.72 1aa1 s ALA 97 CO 0.30 0.36 0.58 -0.06 0.00 0.00 0.00 175.76 176.94 1aa1 s PHE 98 N -1.93 3.77 -0.04 0.00 0.08 -0.06 -4.04 117.98 115.77 1aa1 s PHE 98 Ca 0.33 1.26 0.04 0.00 0.12 0.00 0.00 56.93 58.67 1aa1 s PHE 98 Cb -0.09 -2.54 -0.00 0.00 -0.57 0.00 0.00 43.02 39.82 1aa1 s PHE 98 CO 0.27 0.51 -0.14 0.42 -0.10 0.00 0.00 175.22 176.17 1aa1 s ILE 99 N -0.80 1.17 0.09 0.64 1.01 -0.39 -1.65 121.20 121.26 1aa1 s ILE 99 Ca 0.30 -0.57 0.03 0.00 0.00 0.00 0.00 60.65 60.41 1aa1 s ILE 99 Cb -0.19 -1.01 -0.04 0.00 0.01 0.00 0.00 42.46 41.23 1aa1 s ILE 99 CO 0.19 0.34 -0.09 0.00 0.00 0.00 0.00 174.94 175.38 1aa1 s ARG 100 N 0.10 0.80 -0.17 2.79 1.70 -0.27 -0.68 118.95 123.21 1aa1 s ARG 100 Ca -0.03 -1.14 -0.07 0.00 -0.47 0.00 0.00 55.73 54.02 1aa1 s ARG 100 Cb -0.10 -0.42 -0.04 0.00 -0.57 0.00 0.00 34.95 33.82 1aa1 s ARG 100 CO 0.01 0.05 0.05 0.42 -1.08 0.00 0.00 175.30 174.75 1aa1 s ILE 101 N -2.58 4.66 0.29 4.99 1.01 -0.15 -1.95 121.20 127.47 1aa1 s ILE 101 Ca 0.05 -0.08 0.09 0.00 0.00 0.00 0.00 60.65 60.71 1aa1 s ILE 101 Cb -0.02 -3.09 -0.06 0.00 0.01 0.00 0.00 42.46 39.31 1aa1 s ILE 101 CO -0.01 0.47 -0.12 0.27 0.00 0.00 0.00 174.94 175.55 1aa1 s ILE 102 N 0.30 2.07 0.02 2.92 -4.36 -0.28 -1.57 121.20 120.30 1aa1 s ILE 102 Ca 0.02 -2.24 0.02 0.00 -0.26 0.00 0.00 60.65 58.19 1aa1 s ILE 102 Cb -0.13 -2.39 -0.02 0.00 1.25 0.00 0.00 42.46 41.18 1aa1 s ILE 102 CO 0.01 -0.35 -0.06 -0.83 0.24 0.00 0.00 174.94 173.94 1aa1 s GLY 103 N -3.49 0.37 -0.05 6.27 0.00 -1.11 -1.14 107.32 108.17 1aa1 s GLY 103 Ca 0.29 -0.54 0.06 0.00 0.00 0.00 0.00 44.72 44.53 1aa1 s GLY 103 CO 0.13 -0.56 -0.21 -1.36 0.00 0.00 0.00 173.10 171.10 1aa1 s PHE 104 N -0.92 2.50 -0.50 1.90 0.08 0.48 -0.64 117.98 120.88 1aa1 s PHE 104 Ca -0.06 -0.44 -0.05 0.00 0.12 0.00 0.00 56.93 56.50 1aa1 s PHE 104 Cb -0.07 -1.59 0.13 0.00 -0.57 0.00 0.00 43.02 40.93 1aa1 s PHE 104 CO 0.00 -0.03 0.32 0.34 -0.10 0.00 0.00 175.22 175.76 1aa1 s ASP 105 N -0.47 5.42 0.57 1.36 -1.08 -0.37 -0.44 116.67 121.67 1aa1 s ASP 105 Ca 0.06 -2.25 0.30 0.00 -0.52 0.00 0.00 52.55 50.13 1aa1 s ASP 105 Cb -0.12 -1.90 1.75 0.00 -1.46 0.00 0.00 42.92 41.20 1aa1 s ASP 105 CO 0.01 -0.54 2.21 0.77 0.52 0.00 0.00 175.17 178.14 1aa1 h SER 106 N 7.86 0.00 -0.08 -0.34 4.64 -1.87 0.28 113.55 124.04 1aa1 h SER 106 Ca -0.11 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.05 1aa1 h SER 106 Cb 1.03 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.13 1aa1 h SER 106 CO 0.74 0.04 -0.56 -1.13 -0.87 0.00 0.00 176.83 175.05 1aa1 h ASN 107 N 0.00 0.63 0.85 4.97 -0.73 -1.94 -3.01 115.58 116.36 1aa1 h ASN 107 Ca -0.00 -0.67 0.00 0.00 1.87 0.00 0.00 56.30 57.50 1aa1 h ASN 107 Cb 0.10 -0.19 0.00 0.00 0.27 0.00 0.00 38.32 38.51 1aa1 h ASN 107 CO 0.00 1.20 -0.21 -1.14 -0.37 0.00 0.00 177.43 176.92 1aa1 n ARG 108 N -4.20 0.03 -2.43 6.67 0.63 -0.99 -4.94 116.66 111.44 1aa1 n ARG 108 Ca -0.09 0.02 -0.17 0.00 -0.92 0.00 0.00 57.85 56.69 1aa1 n ARG 108 Cb 0.64 -1.53 -0.00 0.00 0.45 0.00 0.00 32.46 32.01 1aa1 n ARG 108 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1aa1 n GLU 109 N -1.59 -1.88 -4.06 -0.14 1.02 0.94 -5.00 120.64 109.94 1aa1 n GLU 109 Ca 0.06 0.79 -0.10 0.00 -0.02 0.00 0.00 57.16 57.90 1aa1 n GLU 109 Cb 0.35 -5.24 -0.09 0.00 -0.02 0.00 0.00 31.44 26.45 1aa1 n GLU 109 CO 0.00 0.00 0.00 0.14 1.18 0.00 0.00 177.13 178.45 1aa1 s VAL 110 N -2.88 0.09 0.31 2.62 -7.23 -0.98 -4.99 120.40 107.33 1aa1 s VAL 110 Ca 0.05 -1.66 -0.28 0.00 -1.81 0.00 0.00 61.98 58.28 1aa1 s VAL 110 Cb -0.02 -1.93 -0.09 0.00 0.56 0.00 0.00 36.38 34.90 1aa1 s VAL 110 CO 0.06 -0.40 1.08 -1.58 -0.31 0.00 0.00 175.10 173.95 1aa1 s GLN 111 N -4.01 4.54 0.00 4.82 0.74 -1.26 -1.23 119.66 123.27 1aa1 s GLN 111 Ca 0.20 1.71 0.00 0.00 0.05 0.00 0.00 55.36 57.32 1aa1 s GLN 111 Cb 0.06 -3.04 0.00 0.00 1.10 0.00 0.00 33.01 31.12 1aa1 s GLN 111 CO 0.00 0.15 0.07 0.00 -0.55 0.00 0.00 175.29 174.96 1aa1 s ILE 113 N -0.25 0.64 -0.30 0.00 -1.09 -1.13 -4.92 121.20 114.15 1aa1 s ILE 113 Ca 0.00 -1.57 -0.16 0.00 -2.23 0.00 0.00 60.65 56.69 1aa1 s ILE 113 Cb 0.00 -1.23 0.17 0.00 -1.58 0.00 0.00 42.46 39.83 1aa1 s ILE 113 CO 0.00 -0.66 1.17 -0.55 -1.23 0.00 0.00 174.94 173.68 1aa1 s SER 114 N -2.41 -0.19 -0.07 3.58 0.15 -1.24 -2.77 113.70 110.75 1aa1 s SER 114 Ca 0.03 0.11 -0.06 0.00 0.70 0.00 0.00 55.95 56.72 1aa1 s SER 114 Cb -0.01 1.16 0.02 0.00 -1.71 0.00 0.00 66.02 65.47 1aa1 s SER 114 CO -0.02 -0.04 0.18 0.72 1.20 0.00 0.00 173.24 175.28 1aa1 s PHE 115 N 2.98 -0.20 0.20 3.44 -0.12 -0.61 -4.26 117.98 119.41 1aa1 s PHE 115 Ca -0.03 0.49 -0.31 0.00 -0.05 0.00 0.00 56.93 57.04 1aa1 s PHE 115 Cb -0.08 0.06 -0.10 0.00 -0.63 0.00 0.00 43.02 42.28 1aa1 s PHE 115 CO -0.10 -0.10 1.46 -1.50 -0.05 0.00 0.00 175.22 174.93 1aa1 s ILE 116 N 0.15 2.77 -0.02 -4.49 1.10 -1.26 -0.98 121.20 118.47 1aa1 s ILE 116 Ca -0.00 0.60 0.07 0.00 -0.51 0.00 0.00 60.65 60.81 1aa1 s ILE 116 Cb -0.02 -3.38 -0.10 0.00 0.15 0.00 0.00 42.46 39.10 1aa1 s ILE 116 CO -0.00 0.08 0.13 0.00 -2.11 0.00 0.00 174.94 173.03 1aa1 n ALA 117 N 3.02 2.17 -3.40 1.50 0.00 0.14 -4.85 120.51 119.08 1aa1 n ALA 117 Ca 0.09 -0.22 -0.14 0.00 0.00 0.00 0.00 53.44 53.17 1aa1 n ALA 117 Cb 0.40 -0.17 -0.09 0.00 0.00 0.00 0.00 19.45 19.60 1aa1 n ALA 117 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 177.50 177.03 1aa1 s TYR 118 N -2.42 -0.53 0.01 0.00 5.04 -0.60 -4.98 117.35 113.87 1aa1 s TYR 118 Ca -0.03 1.23 0.02 0.00 -2.44 0.00 0.00 57.07 55.86 1aa1 s TYR 118 Cb 0.04 0.20 -0.01 0.00 0.35 0.00 0.00 41.96 42.54 1aa1 s TYR 118 CO 0.29 -0.32 -0.08 0.15 -1.34 0.00 0.00 175.55 174.25 1aa1 s LYS 119 N -0.05 0.61 0.95 4.97 1.02 -1.26 -1.27 119.74 124.72 1aa1 s LYS 119 Ca -0.03 -0.39 -0.11 0.00 0.02 0.00 0.00 55.97 55.46 1aa1 s LYS 119 Cb -0.03 -0.56 0.16 0.00 -0.52 0.00 0.00 37.83 36.88 1aa1 s LYS 119 CO 0.02 0.15 1.09 -2.14 -0.92 0.00 0.00 175.35 173.55 1aa1 s PRO 120 N -0.50 0.79 0.22 -1.68 0.02 -1.26 -4.89 135.00 127.71 1aa1 s PRO 120 Ca 0.01 1.01 -0.32 0.00 0.02 0.00 0.00 61.00 61.72 1aa1 s PRO 120 Cb -0.04 -1.74 -0.13 0.00 0.02 0.00 0.00 34.50 32.60 1aa1 s PRO 120 CO 0.00 -2.62 1.50 0.00 -0.33 0.00 0.00 177.00 175.56 1aa1 n ALA 121 N -4.17 1.51 -0.45 -1.55 0.00 -1.26 -2.57 120.51 112.02 1aa1 n ALA 121 Ca 0.07 0.42 0.00 0.00 0.00 0.00 0.00 53.44 53.93 1aa1 n ALA 121 Cb 0.54 -2.34 0.00 0.00 0.00 0.00 0.00 19.45 17.65 1aa1 n ALA 121 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1aa1 n GLY 122 N 2.63 0.76 0.00 0.00 0.00 -1.26 -5.20 105.19 102.12 1aa1 n GLY 122 Ca 0.13 -0.15 0.00 0.00 0.00 0.00 0.00 46.02 46.00 1aa1 n GLY 122 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60