#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2tnf n ASP 10 N 0.00 0.30 -4.70 4.04 8.00 -1.26 -4.95 116.55 117.98 2tnf n ASP 10 Ca 0.00 -0.65 -0.42 0.00 0.71 0.00 0.00 54.79 54.43 2tnf n ASP 10 Cb 0.00 1.00 -0.03 0.00 -0.02 0.00 0.00 41.12 42.07 2tnf n ASP 10 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 2tnf s LYS 11 N -1.60 4.32 0.18 -1.24 1.02 -1.26 -4.85 119.74 116.30 2tnf s LYS 11 Ca 0.02 1.99 -0.33 0.00 0.02 0.00 0.00 55.97 57.67 2tnf s LYS 11 Cb 0.05 -3.39 -0.14 0.00 -0.52 0.00 0.00 37.83 33.82 2tnf s LYS 11 CO 0.26 -0.47 1.48 -2.30 -0.92 0.00 0.00 175.35 173.41 2tnf n PRO 12 N 4.52 1.96 -3.77 -1.68 -0.02 -1.24 -4.62 135.00 130.16 2tnf n PRO 12 Ca 0.12 0.70 -0.13 0.00 -2.02 0.00 0.00 63.50 62.17 2tnf n PRO 12 Cb 0.43 -2.42 -0.10 0.00 -0.02 0.00 0.00 33.50 31.39 2tnf n PRO 12 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2tnf s VAL 13 N 0.53 0.02 -0.15 -1.45 0.11 -0.79 -1.20 120.40 117.47 2tnf s VAL 13 Ca 0.76 -0.14 -0.15 0.00 -2.93 0.00 0.00 61.98 59.52 2tnf s VAL 13 Cb -0.71 -0.49 0.04 0.00 -1.53 0.00 0.00 36.38 33.69 2tnf s VAL 13 CO 0.43 -0.08 0.43 0.00 -3.33 0.00 0.00 175.10 172.55 2tnf s ALA 14 N -0.25 -1.07 -0.34 1.54 0.00 0.35 -0.65 121.76 121.34 2tnf s ALA 14 Ca -0.04 1.16 0.02 0.00 0.00 0.00 0.00 51.96 53.10 2tnf s ALA 14 Cb -0.03 -0.64 0.15 0.00 0.00 0.00 0.00 23.12 22.60 2tnf s ALA 14 CO 0.01 -0.21 0.35 -1.58 0.00 0.00 0.00 175.76 174.33 2tnf s HIS 15 N 0.08 -0.37 0.13 0.00 2.46 0.20 -0.78 115.29 117.00 2tnf s HIS 15 Ca -0.01 -0.56 0.02 0.00 0.47 0.00 0.00 55.06 54.99 2tnf s HIS 15 Cb -0.03 -0.42 -0.04 0.00 -0.13 0.00 0.00 32.58 31.96 2tnf s HIS 15 CO 0.01 -0.95 0.25 0.14 -2.47 0.00 0.00 174.74 171.72 2tnf s VAL 16 N 1.80 5.23 0.19 0.89 -7.23 0.75 -0.28 120.40 121.75 2tnf s VAL 16 Ca 0.14 -0.68 0.07 0.00 -1.81 0.00 0.00 61.98 59.70 2tnf s VAL 16 Cb -0.15 -3.66 -0.05 0.00 0.56 0.00 0.00 36.38 33.09 2tnf s VAL 16 CO -0.15 -0.05 -0.14 0.68 -0.31 0.00 0.00 175.10 175.14 2tnf s VAL 17 N -1.69 1.64 0.34 1.32 -7.23 -0.40 -0.99 120.40 113.39 2tnf s VAL 17 Ca 0.34 -2.16 -0.28 0.00 -1.81 0.00 0.00 61.98 58.07 2tnf s VAL 17 Cb -0.11 -1.99 -0.10 0.00 0.56 0.00 0.00 36.38 34.74 2tnf s VAL 17 CO 0.28 -0.60 1.27 0.00 -0.31 0.00 0.00 175.10 175.74 2tnf s ALA 18 N -2.96 3.44 -0.28 1.32 0.00 -1.00 -0.00 121.76 122.28 2tnf s ALA 18 Ca 0.21 1.20 -0.29 0.00 0.00 0.00 0.00 51.96 53.08 2tnf s ALA 18 Cb -0.01 -3.46 -0.01 0.00 0.00 0.00 0.00 23.12 19.65 2tnf s ALA 18 CO 0.06 -0.60 1.41 1.21 0.00 0.00 0.00 175.76 177.83 2tnf s ASN 19 N -0.60 6.55 0.00 0.00 3.84 0.54 -4.83 114.94 120.43 2tnf s ASN 19 Ca 0.50 1.30 0.27 0.00 0.21 0.00 0.00 52.86 55.14 2tnf s ASN 19 Cb -0.38 -2.54 1.34 0.00 -0.55 0.00 0.00 41.25 39.12 2tnf s ASN 19 CO 0.50 -1.16 1.92 0.00 -2.79 0.00 0.00 177.10 175.56 2tnf n HIS 20 N 7.98 0.00 1.23 0.43 1.44 -1.26 -3.49 115.22 121.55 2tnf n HIS 20 Ca 0.16 0.00 0.13 0.00 -2.01 0.00 0.00 57.72 56.00 2tnf n HIS 20 Cb 0.46 -0.32 0.31 0.00 0.12 0.00 0.00 29.99 30.56 2tnf n HIS 20 CO 0.00 0.00 0.00 1.04 -2.81 0.00 0.00 176.34 174.57 2tnf n GLN 21 N -1.32 1.27 -3.55 -1.40 6.02 -1.26 -4.51 117.38 112.63 2tnf n GLN 21 Ca 0.12 -0.86 -0.30 0.00 -0.01 0.00 0.00 57.00 55.94 2tnf n GLN 21 Cb 0.23 -1.48 -0.08 0.00 1.02 0.00 0.00 30.24 29.93 2tnf n GLN 21 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 2tnf n VAL 22 N -0.11 2.57 -1.60 5.09 0.31 -1.23 -5.09 118.33 118.27 2tnf n VAL 22 Ca 0.13 -5.18 -0.40 0.00 -0.01 0.00 0.00 64.34 58.88 2tnf n VAL 22 Cb 0.40 -2.17 0.02 0.00 -0.91 0.00 0.00 33.84 31.19 2tnf n VAL 22 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2tnf n GLU 23 N 1.41 1.19 -1.41 5.55 1.02 -1.26 -2.57 120.64 124.57 2tnf n GLU 23 Ca 0.26 0.43 -0.14 0.00 -0.02 0.00 0.00 57.16 57.69 2tnf n GLU 23 Cb 0.38 -2.05 -0.06 0.00 -0.02 0.00 0.00 31.44 29.69 2tnf n GLU 23 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2tnf n GLU 24 N -0.13 -1.21 -3.87 3.49 1.02 -1.26 -4.98 120.64 113.69 2tnf n GLU 24 Ca 0.10 0.98 -0.10 0.00 -0.02 0.00 0.00 57.16 58.13 2tnf n GLU 24 Cb 0.42 -5.18 -0.09 0.00 -0.02 0.00 0.00 31.44 26.56 2tnf n GLU 24 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 2tnf s GLN 25 N -3.14 0.63 -0.40 3.49 -0.21 -1.06 -3.59 119.66 115.38 2tnf s GLN 25 Ca 0.00 -0.63 -0.03 0.00 0.02 0.00 0.00 55.36 54.72 2tnf s GLN 25 Cb 0.00 0.26 0.10 0.00 1.00 0.00 0.00 33.01 34.37 2tnf s GLN 25 CO 0.00 -0.17 0.19 -1.17 -2.12 0.00 0.00 175.29 172.02 2tnf s LEU 26 N -1.98 5.14 -0.19 2.90 2.96 -1.26 -4.89 118.68 121.36 2tnf s LEU 26 Ca -0.07 -1.95 0.01 0.00 -0.22 0.00 0.00 54.13 51.91 2tnf s LEU 26 Cb -0.02 -1.83 0.03 0.00 0.50 0.00 0.00 46.19 44.87 2tnf s LEU 26 CO -0.03 -0.52 -0.19 -0.70 -1.32 0.00 0.00 176.35 173.59 2tnf s GLU 27 N 1.16 2.88 0.11 1.98 2.12 -1.26 -5.03 118.70 120.66 2tnf s GLU 27 Ca 0.07 -0.90 -0.30 0.00 0.36 0.00 0.00 54.97 54.20 2tnf s GLU 27 Cb -0.23 -2.61 -0.06 0.00 0.26 0.00 0.00 34.13 31.50 2tnf s GLU 27 CO -0.04 -0.26 1.01 -1.58 -0.54 0.00 0.00 175.26 173.85 2tnf s TRP 28 N 1.27 3.72 0.09 5.30 0.52 -1.26 -0.34 118.94 128.24 2tnf s TRP 28 Ca 0.03 1.71 0.08 0.00 0.02 0.00 0.00 56.10 57.94 2tnf s TRP 28 Cb -0.14 -3.13 -0.03 0.00 -1.15 0.00 0.00 33.47 29.01 2tnf s TRP 28 CO -0.12 -0.08 -0.19 -0.51 0.02 0.00 0.00 176.95 176.06 2tnf s LEU 29 N 0.13 2.29 -0.02 2.99 1.43 1.00 -4.90 118.68 121.60 2tnf s LEU 29 Ca 0.49 -0.67 0.11 0.00 -1.03 0.00 0.00 54.13 53.03 2tnf s LEU 29 Cb -0.25 -0.81 -0.17 0.00 0.03 0.00 0.00 46.19 44.99 2tnf s LEU 29 CO 0.31 0.03 0.24 -1.54 0.23 0.00 0.00 176.35 175.61 2tnf n SER 30 N 1.14 2.41 -3.35 2.29 3.41 -1.26 -1.27 113.62 116.98 2tnf n SER 30 Ca -0.20 0.00 -0.36 0.00 -0.26 0.00 0.00 58.87 58.05 2tnf n SER 30 Cb 0.54 1.48 -0.02 0.00 -0.26 0.00 0.00 64.21 65.94 2tnf n SER 30 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2tnf n GLN 31 N -1.92 3.15 -3.91 4.33 1.13 -1.26 -4.45 117.38 114.45 2tnf n GLN 31 Ca -0.03 -2.08 -0.11 0.00 -1.94 0.00 0.00 57.00 52.84 2tnf n GLN 31 Cb 0.33 -2.80 -0.12 0.00 0.11 0.00 0.00 30.24 27.76 2tnf n GLN 31 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 2tnf s ARG 32 N 2.70 0.22 0.39 -1.09 1.81 -1.26 -5.07 118.95 116.65 2tnf s ARG 32 Ca 0.60 -0.29 0.13 0.00 -1.72 0.00 0.00 55.73 54.45 2tnf s ARG 32 Cb 0.16 0.09 0.96 0.00 -0.45 0.00 0.00 34.95 35.71 2tnf s ARG 32 CO -0.05 -0.04 1.88 0.00 -0.68 0.00 0.00 175.30 176.41 2tnf h ALA 33 N 5.21 2.02 -0.53 2.13 0.00 -2.02 -2.07 119.26 124.00 2tnf h ALA 33 Ca -0.29 0.01 -0.28 0.00 0.00 0.00 0.00 54.91 54.36 2tnf h ALA 33 Cb 1.21 -0.08 -0.17 0.00 0.00 0.00 0.00 17.79 18.75 2tnf h ALA 33 CO 0.44 -0.26 0.10 0.09 0.00 0.00 0.00 179.25 179.62 2tnf n ASN 34 N -4.52 2.87 -4.73 0.00 3.02 -1.26 -4.97 115.26 105.66 2tnf n ASN 34 Ca 0.17 -3.76 -0.23 0.00 -0.03 0.00 0.00 54.58 50.73 2tnf n ASN 34 Cb 0.55 -0.69 -0.06 0.00 -0.61 0.00 0.00 39.78 38.97 2tnf n ASN 34 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2tnf s ALA 35 N -3.28 3.48 -0.01 5.41 0.00 -0.78 -5.00 121.76 121.57 2tnf s ALA 35 Ca 0.48 -1.76 -0.09 0.00 0.00 0.00 0.00 51.96 50.60 2tnf s ALA 35 Cb 0.43 -0.81 0.01 0.00 0.00 0.00 0.00 23.12 22.74 2tnf s ALA 35 CO 0.02 0.08 0.18 -0.51 0.00 0.00 0.00 175.76 175.54 2tnf s LEU 36 N -3.83 1.38 -0.41 0.00 1.43 0.61 -4.85 118.68 113.01 2tnf s LEU 36 Ca 0.37 -0.06 0.08 0.00 -1.03 0.00 0.00 54.13 53.48 2tnf s LEU 36 Cb -0.04 0.79 0.18 0.00 0.03 0.00 0.00 46.19 47.15 2tnf s LEU 36 CO 0.23 -0.34 0.62 -0.22 0.23 0.00 0.00 176.35 176.86 2tnf s LEU 37 N -1.15 -1.43 0.27 1.79 2.96 -1.25 -0.63 118.68 119.23 2tnf s LEU 37 Ca -0.12 -0.88 0.01 0.00 -0.22 0.00 0.00 54.13 52.92 2tnf s LEU 37 Cb -0.06 1.87 -0.03 0.00 0.50 0.00 0.00 46.19 48.47 2tnf s LEU 37 CO 0.02 -0.17 0.25 0.00 -1.32 0.00 0.00 176.35 175.13 2tnf s ALA 38 N 1.77 1.30 -1.54 5.97 0.00 0.17 -4.90 121.76 124.54 2tnf s ALA 38 Ca 0.17 -1.77 -0.14 0.00 0.00 0.00 0.00 51.96 50.21 2tnf s ALA 38 Cb -0.05 1.38 0.10 0.00 0.00 0.00 0.00 23.12 24.56 2tnf s ALA 38 CO -0.07 -0.66 0.84 0.09 0.00 0.00 0.00 175.76 175.96 2tnf n ASN 39 N -0.90 -4.32 0.00 0.00 3.02 -1.26 -1.88 115.26 109.92 2tnf n ASN 39 Ca 0.04 -0.75 0.00 0.00 -0.03 0.00 0.00 54.58 53.84 2tnf n ASN 39 Cb 0.64 -3.49 0.00 0.00 -0.61 0.00 0.00 39.78 36.32 2tnf n ASN 39 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2tnf n GLY 40 N -1.52 2.95 3.73 7.41 0.00 -1.26 -3.68 105.19 112.83 2tnf n GLY 40 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 2tnf n GLY 40 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 2tnf s MET 41 N -0.58 4.29 0.17 1.61 -1.94 -1.00 -4.23 119.30 117.62 2tnf s MET 41 Ca 0.00 2.22 0.11 0.00 -1.71 0.00 0.00 55.69 56.31 2tnf s MET 41 Cb 0.00 -3.16 -0.04 0.00 2.01 0.00 0.00 34.83 33.64 2tnf s MET 41 CO 0.00 -0.42 -0.25 -0.51 -0.01 0.00 0.00 175.02 173.83 2tnf s ASP 42 N 0.61 3.35 -0.23 3.03 1.01 -0.95 -4.46 116.67 119.04 2tnf s ASP 42 Ca 0.61 -0.82 0.02 0.00 0.71 0.00 0.00 52.55 53.08 2tnf s ASP 42 Cb -0.40 -0.24 0.05 0.00 1.01 0.00 0.00 42.92 43.34 2tnf s ASP 42 CO 0.38 0.14 -0.14 -0.22 0.21 0.00 0.00 175.17 175.54 2tnf s LEU 43 N -2.42 2.97 -0.02 1.23 2.96 -1.26 -0.47 118.68 121.68 2tnf s LEU 43 Ca 0.18 -1.14 -0.00 0.00 -0.22 0.00 0.00 54.13 52.94 2tnf s LEU 43 Cb -0.09 -1.51 0.02 0.00 0.50 0.00 0.00 46.19 45.12 2tnf s LEU 43 CO 0.08 -0.13 0.03 -0.75 -1.32 0.00 0.00 176.35 174.26 2tnf s LYS 44 N 1.18 -0.02 -1.47 1.98 2.20 -0.26 -4.86 119.74 118.49 2tnf s LYS 44 Ca -0.04 0.14 -0.07 0.00 -0.36 0.00 0.00 55.97 55.64 2tnf s LYS 44 Cb -0.18 -0.16 0.05 0.00 -1.51 0.00 0.00 37.83 36.04 2tnf s LYS 44 CO -0.08 -0.11 0.71 -0.25 -0.36 0.00 0.00 175.35 175.26 2tnf n ASP 45 N 3.82 -2.29 -0.52 1.43 8.00 -1.26 -1.49 116.55 124.24 2tnf n ASP 45 Ca -0.23 -0.90 -0.07 0.00 0.71 0.00 0.00 54.79 54.30 2tnf n ASP 45 Cb 0.53 -3.47 -0.03 0.00 -0.02 0.00 0.00 41.12 38.14 2tnf n ASP 45 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 2tnf n ASN 46 N -2.90 -5.09 -4.33 -2.24 5.15 -1.26 -4.98 115.26 99.60 2tnf n ASN 46 Ca -0.14 0.17 -0.27 0.00 -0.60 0.00 0.00 54.58 53.73 2tnf n ASN 46 Cb 0.61 -3.20 -0.14 0.00 -0.53 0.00 0.00 39.78 36.52 2tnf n ASN 46 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 2tnf s GLN 47 N -2.30 1.44 -0.16 1.20 -0.21 -0.55 -4.75 119.66 114.33 2tnf s GLN 47 Ca 0.00 -1.16 -0.22 0.00 0.02 0.00 0.00 55.36 54.00 2tnf s GLN 47 Cb 0.00 -1.72 -0.03 0.00 1.00 0.00 0.00 33.01 32.26 2tnf s GLN 47 CO 0.00 0.42 0.67 -0.51 -2.12 0.00 0.00 175.29 173.75 2tnf s LEU 48 N -1.62 4.19 -0.19 2.90 1.43 -0.06 -1.10 118.68 124.23 2tnf s LEU 48 Ca 0.10 0.96 -0.05 0.00 -1.03 0.00 0.00 54.13 54.11 2tnf s LEU 48 Cb -0.10 -2.97 -0.03 0.00 0.03 0.00 0.00 46.19 43.13 2tnf s LEU 48 CO 0.04 -0.24 -0.01 -0.69 0.23 0.00 0.00 176.35 175.67 2tnf s VAL 49 N 1.65 3.95 0.13 -1.59 1.01 0.38 0.14 120.40 126.08 2tnf s VAL 49 Ca 0.32 -0.32 -0.29 0.00 0.00 0.00 0.00 61.98 61.68 2tnf s VAL 49 Cb -0.16 -2.77 -0.06 0.00 0.00 0.00 0.00 36.38 33.38 2tnf s VAL 49 CO 0.12 0.45 0.94 -0.69 0.00 0.00 0.00 175.10 175.91 2tnf s VAL 50 N 0.82 4.43 -1.04 2.92 1.01 -0.90 -2.23 120.40 125.41 2tnf s VAL 50 Ca 0.00 2.03 0.26 0.00 0.00 0.00 0.00 61.98 64.27 2tnf s VAL 50 Cb -0.14 -4.30 0.05 0.00 0.00 0.00 0.00 36.38 31.99 2tnf s VAL 50 CO 0.02 0.36 1.50 -0.81 0.00 0.00 0.00 175.10 176.17 2tnf n PRO 51 N 2.49 0.05 -3.53 2.72 -0.04 -1.26 -0.61 135.00 134.82 2tnf n PRO 51 Ca 0.01 -0.02 -0.15 0.00 -0.04 0.00 0.00 63.50 63.30 2tnf n PRO 51 Cb 0.49 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.40 2tnf n PRO 51 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2tnf s ALA 52 N -2.97 -1.49 0.43 0.55 0.00 -1.26 -4.71 121.76 112.30 2tnf s ALA 52 Ca 0.12 0.76 -0.26 0.00 0.00 0.00 0.00 51.96 52.59 2tnf s ALA 52 Cb 0.18 0.38 -0.09 0.00 0.00 0.00 0.00 23.12 23.60 2tnf s ALA 52 CO 0.67 -0.52 1.39 -0.51 0.00 0.00 0.00 175.76 176.78 2tnf s ASP 53 N -1.92 6.07 0.00 0.00 1.11 -1.26 -3.93 116.67 116.74 2tnf s ASP 53 Ca -0.06 2.83 0.00 0.00 0.18 0.00 0.00 52.55 55.51 2tnf s ASP 53 Cb -0.01 -2.65 0.00 0.00 1.07 0.00 0.00 42.92 41.33 2tnf s ASP 53 CO -0.01 -1.04 0.00 0.61 1.18 0.00 0.00 175.17 175.91 2tnf n GLY 54 N 0.60 -0.44 3.76 0.21 0.00 -0.17 -4.90 105.19 104.26 2tnf n GLY 54 Ca 0.04 -1.35 -0.39 0.00 0.00 0.00 0.00 46.02 44.33 2tnf n GLY 54 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2tnf s LEU 55 N 0.00 4.42 -0.01 0.99 1.43 -1.26 -0.18 118.68 124.08 2tnf s LEU 55 Ca 0.00 1.19 0.01 0.00 -1.03 0.00 0.00 54.13 54.30 2tnf s LEU 55 Cb 0.00 -2.94 -0.00 0.00 0.03 0.00 0.00 46.19 43.28 2tnf s LEU 55 CO 0.00 0.10 -0.04 -0.31 0.23 0.00 0.00 176.35 176.33 2tnf s TYR 56 N -0.22 0.40 -0.23 0.29 1.51 0.06 -0.62 117.35 118.53 2tnf s TYR 56 Ca 0.31 -0.07 -0.21 0.00 -1.01 0.00 0.00 57.07 56.09 2tnf s TYR 56 Cb -0.18 -0.28 -0.02 0.00 -0.11 0.00 0.00 41.96 41.37 2tnf s TYR 56 CO 0.18 -0.02 0.66 -1.17 -1.11 0.00 0.00 175.55 174.08 2tnf s LEU 57 N 0.02 4.10 -0.10 -1.29 2.96 -0.20 -0.88 118.68 123.28 2tnf s LEU 57 Ca 0.00 0.81 0.04 0.00 -0.22 0.00 0.00 54.13 54.76 2tnf s LEU 57 Cb -0.03 -2.92 -0.00 0.00 0.50 0.00 0.00 46.19 43.74 2tnf s LEU 57 CO -0.00 -0.35 -0.23 -0.69 -1.32 0.00 0.00 176.35 173.76 2tnf s VAL 58 N 2.30 2.15 0.13 1.68 1.01 0.34 -1.07 120.40 126.94 2tnf s VAL 58 Ca 0.28 -0.99 -0.08 0.00 0.00 0.00 0.00 61.98 61.19 2tnf s VAL 58 Cb -0.16 -1.83 -0.01 0.00 0.00 0.00 0.00 36.38 34.39 2tnf s VAL 58 CO 0.09 0.56 0.24 -0.72 0.00 0.00 0.00 175.10 175.27 2tnf s TYR 59 N 0.33 0.33 -0.17 5.22 -0.85 -0.52 -0.76 117.35 120.94 2tnf s TYR 59 Ca -0.18 -0.72 -0.29 0.00 -0.52 0.00 0.00 57.07 55.36 2tnf s TYR 59 Cb -0.18 -0.08 0.11 0.00 0.38 0.00 0.00 41.96 42.19 2tnf s TYR 59 CO 0.09 -0.65 0.91 0.45 -1.52 0.00 0.00 175.55 174.84 2tnf s SER 60 N -2.93 -0.48 0.01 -0.18 0.15 -0.09 -0.61 113.70 109.57 2tnf s SER 60 Ca 0.13 0.64 0.03 0.00 0.70 0.00 0.00 55.95 57.45 2tnf s SER 60 Cb 0.04 0.55 -0.01 0.00 -1.71 0.00 0.00 66.02 64.89 2tnf s SER 60 CO -0.04 -0.36 -0.10 -1.58 1.20 0.00 0.00 173.24 172.36 2tnf s GLN 61 N -0.76 0.78 0.11 5.44 0.74 -0.08 -0.57 119.66 125.33 2tnf s GLN 61 Ca -0.03 -0.46 0.05 0.00 0.05 0.00 0.00 55.36 54.98 2tnf s GLN 61 Cb -0.02 -0.75 -0.04 0.00 1.10 0.00 0.00 33.01 33.31 2tnf s GLN 61 CO 0.02 0.20 -0.13 0.14 -0.55 0.00 0.00 175.29 174.96 2tnf s VAL 62 N -0.45 1.23 -0.09 1.34 -7.23 -0.62 -1.38 120.40 113.21 2tnf s VAL 62 Ca 0.02 -1.67 0.02 0.00 -1.81 0.00 0.00 61.98 58.53 2tnf s VAL 62 Cb -0.05 -1.46 0.02 0.00 0.56 0.00 0.00 36.38 35.44 2tnf s VAL 62 CO 0.00 -0.44 -0.12 -0.22 -0.31 0.00 0.00 175.10 174.01 2tnf s LEU 63 N -2.41 1.57 0.10 1.32 2.96 -1.23 -1.27 118.68 119.72 2tnf s LEU 63 Ca 0.07 -0.33 0.06 0.00 -0.22 0.00 0.00 54.13 53.71 2tnf s LEU 63 Cb -0.05 -0.89 -0.04 0.00 0.50 0.00 0.00 46.19 45.71 2tnf s LEU 63 CO 0.02 -0.00 -0.03 -0.36 -1.32 0.00 0.00 176.35 174.66 2tnf s PHE 64 N 0.96 2.90 -0.01 5.38 0.08 0.14 -0.82 117.98 126.62 2tnf s PHE 64 Ca -0.09 -0.07 -0.07 0.00 0.12 0.00 0.00 56.93 56.82 2tnf s PHE 64 Cb -0.15 -1.50 0.00 0.00 -0.57 0.00 0.00 43.02 40.81 2tnf s PHE 64 CO -0.00 0.46 0.14 0.21 -0.10 0.00 0.00 175.22 175.93 2tnf s LYS 65 N -2.30 0.44 0.03 0.44 2.20 0.10 -0.58 119.74 120.08 2tnf s LYS 65 Ca 0.24 -0.32 -0.23 0.00 -0.36 0.00 0.00 55.97 55.30 2tnf s LYS 65 Cb -0.11 0.18 0.05 0.00 -1.51 0.00 0.00 37.83 36.44 2tnf s LYS 65 CO 0.17 -0.10 0.53 0.20 -0.36 0.00 0.00 175.35 175.79 2tnf s GLY 66 N -1.19 -0.44 -0.20 5.54 0.00 -0.74 -4.67 107.32 105.62 2tnf s GLY 66 Ca -0.13 0.68 -0.03 0.00 0.00 0.00 0.00 44.72 45.25 2tnf s GLY 66 CO 0.01 0.38 -0.07 1.20 0.00 0.00 0.00 173.10 174.61 2tnf s GLN 67 N -2.26 3.35 0.96 2.90 -1.52 -1.26 -0.36 119.66 121.47 2tnf s GLN 67 Ca -0.06 -0.65 0.00 0.00 -1.95 0.00 0.00 55.36 52.70 2tnf s GLN 67 Cb -0.01 -2.89 0.00 0.00 -0.22 0.00 0.00 33.01 29.89 2tnf s GLN 67 CO -0.00 -0.11 0.00 0.41 -0.25 0.00 0.00 175.29 175.34 2tnf n GLY 68 N 4.50 -1.80 2.39 3.09 0.00 -1.26 -4.74 105.19 107.38 2tnf n GLY 68 Ca -0.18 -1.30 -0.17 0.00 0.00 0.00 0.00 46.02 44.37 2tnf n GLY 68 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2tnf h PRO 70 N 3.64 0.00 -4.96 0.00 0.13 -1.93 -3.39 132.00 125.49 2tnf h PRO 70 Ca 0.00 0.00 -0.42 0.00 -0.87 0.00 0.00 66.00 64.71 2tnf h PRO 70 Cb 0.96 0.00 -0.28 0.00 0.13 0.00 0.00 31.00 31.82 2tnf h PRO 70 CO 0.39 0.00 -0.79 -0.51 -0.23 0.00 0.00 178.00 176.87 2tnf s ASP 71 N -5.51 1.30 -0.11 1.44 1.01 -1.26 -4.79 116.67 108.74 2tnf s ASP 71 Ca 0.02 -0.25 -0.30 0.00 0.71 0.00 0.00 52.55 52.73 2tnf s ASP 71 Cb 0.09 -0.13 -0.01 0.00 1.01 0.00 0.00 42.92 43.88 2tnf s ASP 71 CO 0.53 0.10 1.01 -0.47 0.21 0.00 0.00 175.17 176.55 2tnf s TYR 72 N -0.39 3.49 0.00 4.23 5.04 -1.26 -4.79 117.35 123.67 2tnf s TYR 72 Ca 0.03 1.58 0.05 0.00 -2.44 0.00 0.00 57.07 56.29 2tnf s TYR 72 Cb -0.05 -3.20 -0.01 0.00 0.35 0.00 0.00 41.96 39.05 2tnf s TYR 72 CO -0.00 -0.26 -0.16 0.08 -1.34 0.00 0.00 175.55 173.87 2tnf s VAL 74 N 2.10 1.25 -0.28 3.14 1.01 -1.26 -5.06 120.40 121.30 2tnf s VAL 74 Ca 0.48 -0.76 -0.05 0.00 0.00 0.00 0.00 61.98 61.66 2tnf s VAL 74 Cb -0.18 -1.06 0.02 0.00 0.00 0.00 0.00 36.38 35.16 2tnf s VAL 74 CO 0.17 0.29 0.03 -0.76 0.00 0.00 0.00 175.10 174.83 2tnf s LEU 75 N -0.54 3.62 -0.15 3.92 1.43 -1.26 -4.10 118.68 121.60 2tnf s LEU 75 Ca 0.05 -0.78 -0.11 0.00 -1.03 0.00 0.00 54.13 52.26 2tnf s LEU 75 Cb -0.06 -1.80 -0.05 0.00 0.03 0.00 0.00 46.19 44.31 2tnf s LEU 75 CO -0.00 -0.17 0.22 -0.76 0.23 0.00 0.00 176.35 175.86 2tnf s LEU 76 N 1.43 4.28 0.13 1.79 1.43 0.17 -4.90 118.68 123.02 2tnf s LEU 76 Ca 0.01 0.44 0.07 0.00 -1.03 0.00 0.00 54.13 53.63 2tnf s LEU 76 Cb -0.17 -2.23 -0.04 0.00 0.03 0.00 0.00 46.19 43.78 2tnf s LEU 76 CO -0.00 0.21 -0.17 0.42 0.23 0.00 0.00 176.35 177.03 2tnf s THR 77 N 0.02 1.59 -0.03 5.49 -4.23 -1.26 -0.29 115.64 116.92 2tnf s THR 77 Ca 0.14 -1.74 -0.00 0.00 -1.18 0.00 0.00 61.69 58.91 2tnf s THR 77 Cb -0.12 -1.63 0.03 0.00 1.34 0.00 0.00 72.50 72.11 2tnf s THR 77 CO 0.03 -0.29 0.02 -2.28 -0.54 0.00 0.00 174.62 171.56 2tnf s HIS 78 N -1.85 0.18 -0.02 3.99 5.04 -0.80 -2.64 115.29 119.19 2tnf s HIS 78 Ca 0.10 0.09 -0.01 0.00 -1.54 0.00 0.00 55.06 53.71 2tnf s HIS 78 Cb -0.07 -0.39 0.02 0.00 0.04 0.00 0.00 32.58 32.18 2tnf s HIS 78 CO 0.05 -0.14 0.04 0.99 -2.34 0.00 0.00 174.74 173.33 2tnf s THR 79 N 1.37 -0.02 -0.22 0.89 2.01 0.09 -1.77 115.64 117.99 2tnf s THR 79 Ca -0.05 0.09 -0.06 0.00 0.31 0.00 0.00 61.69 61.98 2tnf s THR 79 Cb -0.13 -0.08 -0.03 0.00 0.01 0.00 0.00 72.50 72.28 2tnf s THR 79 CO -0.03 0.04 0.02 -0.69 -0.69 0.00 0.00 174.62 173.27 2tnf s VAL 80 N 0.48 4.08 0.28 3.82 1.01 0.22 -1.04 120.40 129.24 2tnf s VAL 80 Ca -0.04 -0.26 0.11 0.00 0.00 0.00 0.00 61.98 61.79 2tnf s VAL 80 Cb -0.06 -2.87 -0.05 0.00 0.00 0.00 0.00 36.38 33.41 2tnf s VAL 80 CO -0.02 0.40 -0.17 -0.44 0.00 0.00 0.00 175.10 174.87 2tnf s SER 81 N 1.20 3.39 -0.07 3.32 0.01 -0.12 -0.39 113.70 121.04 2tnf s SER 81 Ca 0.04 -1.06 0.03 0.00 1.31 0.00 0.00 55.95 56.27 2tnf s SER 81 Cb -0.14 -0.27 -0.02 0.00 0.21 0.00 0.00 66.02 65.80 2tnf s SER 81 CO 0.02 -0.05 -0.18 -0.60 0.41 0.00 0.00 173.24 172.85 2tnf s ARG 82 N -3.56 2.76 -0.03 12.44 3.52 0.37 -1.75 118.95 132.70 2tnf s ARG 82 Ca 0.29 -0.77 -0.06 0.00 -0.13 0.00 0.00 55.73 55.06 2tnf s ARG 82 Cb -0.03 -2.37 0.01 0.00 -1.56 0.00 0.00 34.95 31.00 2tnf s ARG 82 CO 0.14 0.43 0.14 0.12 -0.81 0.00 0.00 175.30 175.32 2tnf s PHE 83 N -0.24 -0.07 -0.01 5.12 5.36 -0.35 -1.53 117.98 126.26 2tnf s PHE 83 Ca 0.00 0.16 -0.04 0.00 -0.96 0.00 0.00 56.93 56.09 2tnf s PHE 83 Cb -0.13 0.01 -0.00 0.00 -0.34 0.00 0.00 43.02 42.56 2tnf s PHE 83 CO 0.03 -0.17 0.09 0.00 -1.46 0.00 0.00 175.22 173.71 2tnf s ALA 84 N -0.58 -0.21 0.41 11.12 0.00 -1.26 -0.30 121.76 130.94 2tnf s ALA 84 Ca -0.07 -0.08 0.23 0.00 0.00 0.00 0.00 51.96 52.05 2tnf s ALA 84 Cb -0.04 0.02 1.24 0.00 0.00 0.00 0.00 23.12 24.33 2tnf s ALA 84 CO 0.01 -0.14 1.71 -0.84 0.00 0.00 0.00 175.76 176.49 2tnf h ILE 85 N 4.61 0.35 0.00 0.00 -0.00 -2.01 -0.12 117.51 120.34 2tnf h ILE 85 Ca -0.29 -0.09 0.00 0.00 -0.00 0.00 0.00 64.86 64.48 2tnf h ILE 85 Cb 1.20 0.07 0.00 0.00 -0.00 0.00 0.00 36.82 38.09 2tnf h ILE 85 CO 0.42 0.05 0.00 -1.54 -0.00 0.00 0.00 178.15 177.08 2tnf n SER 86 N -4.67 0.00 -4.79 2.16 3.41 -1.26 -4.85 113.62 103.62 2tnf n SER 86 Ca 0.30 0.34 -0.35 0.00 -0.26 0.00 0.00 58.87 58.91 2tnf n SER 86 Cb 1.11 -0.43 -0.03 0.00 -0.26 0.00 0.00 64.21 64.59 2tnf n SER 86 CO 0.00 0.00 0.00 -0.31 -0.16 0.00 0.00 175.04 174.57 2tnf s TYR 87 N -2.87 3.03 0.07 7.33 1.51 -0.06 -4.96 117.35 121.40 2tnf s TYR 87 Ca 0.13 1.59 -0.20 0.00 -1.01 0.00 0.00 57.07 57.57 2tnf s TYR 87 Cb 0.13 -3.13 -0.11 0.00 -0.11 0.00 0.00 41.96 38.75 2tnf s TYR 87 CO 0.35 -0.91 1.53 1.96 -1.11 0.00 0.00 175.55 177.38 2tnf h GLN 88 N 1.83 0.31 -2.87 -0.62 7.50 -1.88 -3.47 115.11 115.90 2tnf h GLN 88 Ca -0.49 -0.09 0.06 0.00 0.50 0.00 0.00 58.65 58.63 2tnf h GLN 88 Cb 1.23 -0.03 -0.03 0.00 0.05 0.00 0.00 27.48 28.69 2tnf h GLN 88 CO 0.60 0.48 0.31 -1.83 -1.50 0.00 0.00 178.83 176.89 2tnf s GLU 89 N -5.12 1.82 0.52 1.46 -1.05 -1.26 -5.16 118.70 109.91 2tnf s GLU 89 Ca -0.14 -1.09 -0.21 0.00 -0.15 0.00 0.00 54.97 53.38 2tnf s GLU 89 Cb 0.06 0.57 -0.06 0.00 -0.44 0.00 0.00 34.13 34.26 2tnf s GLU 89 CO 0.72 -0.85 1.19 -1.59 0.95 0.00 0.00 175.26 175.68 2tnf s LYS 90 N -3.10 3.39 -0.06 -4.83 -2.85 -1.26 -4.94 119.74 106.08 2tnf s LYS 90 Ca 0.14 1.80 0.04 0.00 -1.00 0.00 0.00 55.97 56.95 2tnf s LYS 90 Cb -0.05 -2.17 -0.02 0.00 -2.06 0.00 0.00 37.83 33.53 2tnf s LYS 90 CO 0.08 -0.86 -0.17 0.14 0.10 0.00 0.00 175.35 174.64 2tnf s VAL 91 N -1.58 2.80 0.19 1.79 -7.23 -0.58 -4.93 120.40 110.86 2tnf s VAL 91 Ca 0.70 -0.80 -0.31 0.00 -1.81 0.00 0.00 61.98 59.75 2tnf s VAL 91 Cb -0.29 -2.09 -0.11 0.00 0.56 0.00 0.00 36.38 34.45 2tnf s VAL 91 CO 0.34 0.57 1.60 0.20 -0.31 0.00 0.00 175.10 177.50 2tnf s ASN 92 N -0.42 6.53 -0.20 4.85 0.02 -1.26 -0.48 114.94 123.98 2tnf s ASN 92 Ca 0.05 2.69 0.00 0.00 -1.02 0.00 0.00 52.86 54.58 2tnf s ASN 92 Cb -0.12 -2.60 -0.13 0.00 0.02 0.00 0.00 41.25 38.43 2tnf s ASN 92 CO 0.02 -0.86 -0.18 0.18 0.02 0.00 0.00 177.10 176.28 2tnf n LEU 93 N 3.80 2.83 -3.81 0.60 4.77 0.47 -4.88 117.00 120.78 2tnf n LEU 93 Ca 0.14 -0.07 -0.12 0.00 -0.03 0.00 0.00 56.01 55.92 2tnf n LEU 93 Cb 0.38 -0.68 -0.11 0.00 -2.33 0.00 0.00 43.42 40.67 2tnf n LEU 93 CO 0.62 0.79 -0.14 -0.76 -1.33 0.00 0.00 177.39 176.58 2tnf s LEU 94 N -6.25 1.27 -0.04 2.23 1.43 -0.97 -5.01 118.68 111.33 2tnf s LEU 94 Ca -0.27 0.28 -0.29 0.00 -1.03 0.00 0.00 54.13 52.82 2tnf s LEU 94 Cb 0.07 0.72 0.09 0.00 0.03 0.00 0.00 46.19 47.10 2tnf s LEU 94 CO 0.45 -0.14 0.77 -0.55 0.23 0.00 0.00 176.35 177.10 2tnf s SER 95 N -0.23 -0.55 0.14 2.29 0.15 -1.26 -0.61 113.70 113.63 2tnf s SER 95 Ca -0.03 0.48 -0.15 0.00 0.70 0.00 0.00 55.95 56.95 2tnf s SER 95 Cb -0.03 0.48 0.02 0.00 -1.71 0.00 0.00 66.02 64.78 2tnf s SER 95 CO 0.01 -0.59 0.39 0.00 1.20 0.00 0.00 173.24 174.24 2tnf s ALA 96 N -1.70 -0.73 0.04 5.45 0.00 -0.73 -5.01 121.76 119.08 2tnf s ALA 96 Ca -0.06 -0.26 0.03 0.00 0.00 0.00 0.00 51.96 51.67 2tnf s ALA 96 Cb -0.00 0.73 -0.02 0.00 0.00 0.00 0.00 23.12 23.82 2tnf s ALA 96 CO 0.03 -0.66 -0.09 0.08 0.00 0.00 0.00 175.76 175.11 2tnf s VAL 97 N -3.85 0.71 0.02 0.00 1.01 -1.26 -1.90 120.40 115.12 2tnf s VAL 97 Ca 0.06 -0.99 0.00 0.00 0.00 0.00 0.00 61.98 61.06 2tnf s VAL 97 Cb 0.02 -0.71 -0.02 0.00 0.00 0.00 0.00 36.38 35.67 2tnf s VAL 97 CO -0.08 -0.23 -0.03 -0.54 0.00 0.00 0.00 175.10 174.22 2tnf s LYS 98 N -1.33 0.29 -0.41 2.72 1.02 0.60 -4.98 119.74 117.66 2tnf s LYS 98 Ca -0.05 -0.55 0.01 0.00 0.02 0.00 0.00 55.97 55.40 2tnf s LYS 98 Cb -0.09 0.06 0.13 0.00 -0.52 0.00 0.00 37.83 37.42 2tnf s LYS 98 CO 0.01 -0.04 0.22 -1.54 -0.92 0.00 0.00 175.35 173.08 2tnf s SER 99 N -1.31 3.56 0.52 2.83 1.04 -1.26 0.45 113.70 119.53 2tnf s SER 99 Ca -0.14 -2.42 0.30 0.00 0.48 0.00 0.00 55.95 54.18 2tnf s SER 99 Cb -0.09 -0.88 1.10 0.00 0.10 0.00 0.00 66.02 66.25 2tnf s SER 99 CO -0.01 -0.29 1.89 1.55 0.98 0.00 0.00 173.24 177.36 2tnf h PRO 100 N 6.95 0.00 -6.29 4.02 0.13 -1.98 -3.47 132.00 131.36 2tnf h PRO 100 Ca -0.01 0.00 -0.58 0.00 -0.87 0.00 0.00 66.00 64.53 2tnf h PRO 100 Cb 0.95 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 31.87 2tnf h PRO 100 CO 0.44 0.03 -0.82 0.00 -0.23 0.00 0.00 178.00 177.41 2tnf s PRO 102 N -2.30 3.76 0.25 0.00 0.04 -1.26 -4.58 135.00 130.91 2tnf s PRO 102 Ca 0.12 0.48 -0.04 0.00 0.04 0.00 0.00 61.00 61.60 2tnf s PRO 102 Cb -0.08 -2.36 0.41 0.00 0.04 0.00 0.00 34.50 32.50 2tnf s PRO 102 CO 0.06 -0.09 1.82 1.57 0.04 0.00 0.00 177.00 180.40 2tnf h LYS 103 N 1.07 0.81 -6.44 4.56 2.10 -1.94 -3.40 116.57 113.34 2tnf h LYS 103 Ca -0.47 -0.05 -0.54 0.00 -2.00 0.00 0.00 60.65 57.59 2tnf h LYS 103 Cb 1.19 -0.18 -0.00 0.00 -0.90 0.00 0.00 32.23 32.33 2tnf h LYS 103 CO 0.63 0.54 0.57 0.16 -2.00 0.00 0.00 179.45 179.36 2tnf s ASP 104 N -5.64 7.10 -0.32 7.07 -4.77 -1.26 -4.60 116.67 114.25 2tnf s ASP 104 Ca -0.12 1.95 -0.29 0.00 -3.30 0.00 0.00 52.55 50.79 2tnf s ASP 104 Cb 0.20 -2.57 -0.01 0.00 -1.09 0.00 0.00 42.92 39.44 2tnf s ASP 104 CO 0.79 -0.48 1.63 -0.89 0.70 0.00 0.00 175.17 176.92 2tnf s THR 105 N 1.31 3.67 0.24 2.11 2.01 -1.26 -4.94 115.64 118.77 2tnf s THR 105 Ca 0.58 0.70 -0.31 0.00 0.31 0.00 0.00 61.69 62.97 2tnf s THR 105 Cb -0.28 -3.83 -0.14 0.00 0.01 0.00 0.00 72.50 68.26 2tnf s THR 105 CO 0.28 -0.48 1.36 -2.65 -0.69 0.00 0.00 174.62 172.43 2tnf n PRO 106 N 8.11 1.91 -2.09 4.92 -0.02 -1.26 -4.96 135.00 141.61 2tnf n PRO 106 Ca 0.20 0.68 -0.36 0.00 -2.02 0.00 0.00 63.50 62.00 2tnf n PRO 106 Cb 0.47 -2.30 0.02 0.00 -0.02 0.00 0.00 33.50 31.67 2tnf n PRO 106 CO 0.00 0.00 0.00 -1.21 1.98 0.00 0.00 175.50 176.27 2tnf s GLU 107 N -0.51 3.12 0.00 -0.52 2.02 -1.26 -4.92 118.70 116.63 2tnf s GLU 107 Ca 0.68 1.77 0.00 0.00 0.02 0.00 0.00 54.97 57.44 2tnf s GLU 107 Cb -0.67 -1.98 0.00 0.00 0.10 0.00 0.00 34.13 31.58 2tnf s GLU 107 CO 0.51 -1.07 0.00 0.41 0.02 0.00 0.00 175.26 175.13 2tnf n GLY 108 N 0.41 2.25 3.79 -1.39 0.00 -1.26 -5.10 105.19 103.89 2tnf n GLY 108 Ca 0.13 -1.69 -0.22 0.00 0.00 0.00 0.00 46.02 44.24 2tnf n GLY 108 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2tnf n ALA 109 N 1.83 0.36 -3.42 4.61 0.00 -1.26 -4.67 120.51 117.96 2tnf n ALA 109 Ca 0.00 -1.93 -0.21 0.00 0.00 0.00 0.00 53.44 51.30 2tnf n ALA 109 Cb 0.00 0.35 0.06 0.00 0.00 0.00 0.00 19.45 19.87 2tnf n ALA 109 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 2tnf n GLU 110 N -2.71 -2.23 -1.97 0.00 4.07 -1.26 -4.92 120.64 111.61 2tnf n GLU 110 Ca 0.16 0.72 -0.41 0.00 -0.06 0.00 0.00 57.16 57.57 2tnf n GLU 110 Cb 0.58 -5.25 -0.02 0.00 -0.06 0.00 0.00 31.44 26.69 2tnf n GLU 110 CO 0.00 0.00 0.00 -0.51 -0.06 0.00 0.00 177.13 176.56 2tnf s LEU 111 N -5.85 4.38 -0.01 4.31 1.43 -1.26 -5.02 118.68 116.65 2tnf s LEU 111 Ca 0.42 2.77 -0.17 0.00 -1.03 0.00 0.00 54.13 56.12 2tnf s LEU 111 Cb -0.09 -3.64 -0.05 0.00 0.03 0.00 0.00 46.19 42.44 2tnf s LEU 111 CO 0.78 -0.71 0.49 -0.54 0.23 0.00 0.00 176.35 176.60 2tnf s LYS 112 N -1.04 4.15 0.59 1.70 -0.14 -1.26 -4.72 119.74 119.01 2tnf s LYS 112 Ca 0.56 0.54 -0.17 0.00 -1.36 0.00 0.00 55.97 55.54 2tnf s LYS 112 Cb -0.43 -3.30 -0.04 0.00 -1.68 0.00 0.00 37.83 32.39 2tnf s LYS 112 CO 0.50 0.50 1.09 -1.25 -0.76 0.00 0.00 175.35 175.42 2tnf s PRO 113 N -0.53 3.23 0.11 -1.68 0.04 -1.26 -3.98 135.00 130.93 2tnf s PRO 113 Ca 0.26 1.38 0.06 0.00 0.04 0.00 0.00 61.00 62.74 2tnf s PRO 113 Cb -0.17 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.32 2tnf s PRO 113 CO 0.14 -0.90 -0.01 1.67 0.04 0.00 0.00 177.00 177.94 2tnf s TRP 114 N -2.19 2.93 -0.03 0.56 1.48 0.51 -4.95 118.94 117.26 2tnf s TRP 114 Ca 0.67 -0.06 0.02 0.00 -1.06 0.00 0.00 56.10 55.67 2tnf s TRP 114 Cb -0.19 -1.49 0.00 0.00 -1.16 0.00 0.00 33.47 30.63 2tnf s TRP 114 CO 0.34 0.48 -0.08 0.71 -4.06 0.00 0.00 176.95 174.33 2tnf s TYR 115 N -1.39 0.91 -0.13 1.66 1.51 -1.26 -1.79 117.35 116.86 2tnf s TYR 115 Ca 0.26 -0.23 -0.04 0.00 -1.01 0.00 0.00 57.07 56.05 2tnf s TYR 115 Cb -0.11 -0.65 0.05 0.00 -0.11 0.00 0.00 41.96 41.13 2tnf s TYR 115 CO 0.18 -0.10 0.08 -1.21 -1.11 0.00 0.00 175.55 173.38 2tnf s GLU 116 N 0.23 0.06 0.21 -0.62 0.41 0.25 -4.98 118.70 114.26 2tnf s GLU 116 Ca -0.04 0.05 0.01 0.00 -0.41 0.00 0.00 54.97 54.59 2tnf s GLU 116 Cb -0.09 -1.41 -0.04 0.00 -1.78 0.00 0.00 34.13 30.81 2tnf s GLU 116 CO 0.00 -0.55 0.37 -1.25 -0.49 0.00 0.00 175.26 173.34 2tnf s PRO 117 N 2.13 3.48 -0.02 0.39 0.04 -1.26 -0.68 135.00 139.07 2tnf s PRO 117 Ca 0.03 -0.49 -0.00 0.00 0.04 0.00 0.00 61.00 60.58 2tnf s PRO 117 Cb -0.15 -2.87 0.03 0.00 0.04 0.00 0.00 34.50 31.55 2tnf s PRO 117 CO -0.07 0.42 0.04 0.42 0.04 0.00 0.00 177.00 177.85 2tnf s ILE 118 N -1.89 -0.06 -0.08 0.56 1.01 -0.40 -4.99 121.20 115.35 2tnf s ILE 118 Ca 0.37 0.22 0.05 0.00 0.00 0.00 0.00 60.65 61.28 2tnf s ILE 118 Cb -0.11 -0.10 -0.00 0.00 0.01 0.00 0.00 42.46 42.26 2tnf s ILE 118 CO 0.30 0.09 -0.24 -0.47 0.00 0.00 0.00 174.94 174.62 2tnf s TYR 119 N 1.10 2.46 0.05 3.97 6.14 -1.26 -1.58 117.35 128.23 2tnf s TYR 119 Ca -0.09 -0.90 0.06 0.00 0.64 0.00 0.00 57.07 56.78 2tnf s TYR 119 Cb -0.13 -1.64 -0.03 0.00 0.42 0.00 0.00 41.96 40.59 2tnf s TYR 119 CO -0.03 -0.34 -0.18 -0.51 0.64 0.00 0.00 175.55 175.13 2tnf s LEU 120 N 0.16 2.20 -0.29 6.97 1.43 0.27 -5.00 118.68 124.41 2tnf s LEU 120 Ca -0.13 -0.54 -0.20 0.00 -1.03 0.00 0.00 54.13 52.24 2tnf s LEU 120 Cb -0.16 -0.79 0.18 0.00 0.03 0.00 0.00 46.19 45.45 2tnf s LEU 120 CO 0.07 0.08 1.22 -0.83 0.23 0.00 0.00 176.35 177.12 2tnf s GLY 121 N -1.33 0.34 0.10 -3.19 0.00 -1.26 -0.91 107.32 101.06 2tnf s GLY 121 Ca 0.04 3.48 -0.26 0.00 0.00 0.00 0.00 44.72 47.98 2tnf s GLY 121 CO 0.02 2.40 0.97 -0.32 0.00 0.00 0.00 173.10 176.17 2tnf s GLY 122 N 0.73 -0.30 -0.17 0.20 0.00 0.06 -4.99 107.32 102.86 2tnf s GLY 122 Ca -0.03 0.40 -0.11 0.00 0.00 0.00 0.00 44.72 44.98 2tnf s GLY 122 CO -0.12 0.10 0.19 0.14 0.00 0.00 0.00 173.10 173.41 2tnf s VAL 123 N -3.18 5.38 0.00 1.40 1.01 -1.26 -0.50 120.40 123.25 2tnf s VAL 123 Ca 0.11 0.32 0.00 0.00 0.00 0.00 0.00 61.98 62.41 2tnf s VAL 123 Cb -0.01 -3.51 -0.00 0.00 0.00 0.00 0.00 36.38 32.86 2tnf s VAL 123 CO -0.01 0.46 -0.01 -0.36 0.00 0.00 0.00 175.10 175.19 2tnf s PHE 124 N 0.08 0.07 -0.33 5.22 0.08 -0.06 -4.96 117.98 118.08 2tnf s PHE 124 Ca 0.12 -0.07 -0.27 0.00 0.12 0.00 0.00 56.93 56.84 2tnf s PHE 124 Cb -0.12 -0.05 0.01 0.00 -0.57 0.00 0.00 43.02 42.30 2tnf s PHE 124 CO 0.01 -0.02 0.96 -1.14 -0.10 0.00 0.00 175.22 174.93 2tnf s GLN 125 N -0.18 3.98 0.35 0.44 2.00 -1.26 -0.76 119.66 124.22 2tnf s GLN 125 Ca -0.02 0.81 0.09 0.00 -2.00 0.00 0.00 55.36 54.24 2tnf s GLN 125 Cb -0.01 -3.75 -0.06 0.00 0.80 0.00 0.00 33.01 29.99 2tnf s GLN 125 CO -0.00 -0.85 -0.03 -0.51 -0.50 0.00 0.00 175.29 173.40 2tnf s LEU 126 N 3.41 2.86 0.18 3.68 1.43 0.75 -4.96 118.68 126.03 2tnf s LEU 126 Ca 0.40 -1.11 0.09 0.00 -1.03 0.00 0.00 54.13 52.47 2tnf s LEU 126 Cb -0.13 -1.16 -0.04 0.00 0.03 0.00 0.00 46.19 44.89 2tnf s LEU 126 CO 0.15 -0.24 -0.09 -1.61 0.23 0.00 0.00 176.35 174.79 2tnf s GLU 127 N -3.67 2.08 0.14 1.70 2.02 -1.26 -1.00 118.70 118.71 2tnf s GLU 127 Ca 0.34 -1.25 -0.34 0.00 0.02 0.00 0.00 54.97 53.74 2tnf s GLU 127 Cb 0.02 -2.17 -0.16 0.00 0.10 0.00 0.00 34.13 31.92 2tnf s GLU 127 CO 0.18 0.44 1.29 1.17 0.02 0.00 0.00 175.26 178.36 2tnf n LYS 128 N 0.07 1.32 -0.15 1.61 4.81 -1.25 -1.04 118.16 123.52 2tnf n LYS 128 Ca -0.11 0.47 0.00 0.00 -0.87 0.00 0.00 58.31 57.80 2tnf n LYS 128 Cb 0.55 -2.06 0.00 0.00 0.02 0.00 0.00 35.03 33.54 2tnf n LYS 128 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2tnf n GLY 129 N 2.34 1.67 3.78 3.14 0.00 0.22 -4.93 105.19 111.41 2tnf n GLY 129 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 2tnf n GLY 129 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2tnf s ASP 130 N -3.21 6.48 -0.24 1.61 1.01 -0.21 -4.76 116.67 117.34 2tnf s ASP 130 Ca 0.00 2.94 -0.07 0.00 0.71 0.00 0.00 52.55 56.12 2tnf s ASP 130 Cb 0.00 -2.66 -0.03 0.00 1.01 0.00 0.00 42.92 41.24 2tnf s ASP 130 CO 0.00 -0.77 0.07 -1.10 0.21 0.00 0.00 175.17 173.59 2tnf s GLN 131 N -1.97 3.70 -0.17 8.23 -0.21 0.58 -2.13 119.66 127.70 2tnf s GLN 131 Ca 0.52 -0.46 -0.07 0.00 0.02 0.00 0.00 55.36 55.37 2tnf s GLN 131 Cb -0.44 -3.32 -0.04 0.00 1.00 0.00 0.00 33.01 30.20 2tnf s GLN 131 CO 0.60 -0.14 0.08 -0.51 -2.12 0.00 0.00 175.29 173.20 2tnf s LEU 132 N 1.49 3.95 0.07 2.90 1.43 0.12 -1.21 118.68 127.43 2tnf s LEU 132 Ca 0.06 0.17 0.08 0.00 -1.03 0.00 0.00 54.13 53.41 2tnf s LEU 132 Cb -0.15 -1.99 -0.03 0.00 0.03 0.00 0.00 46.19 44.05 2tnf s LEU 132 CO 0.04 0.23 -0.22 -0.94 0.23 0.00 0.00 176.35 175.69 2tnf s SER 133 N 0.03 2.69 -0.21 2.29 1.04 -0.72 -0.89 113.70 117.93 2tnf s SER 133 Ca 0.07 -0.61 -0.01 0.00 0.48 0.00 0.00 55.95 55.88 2tnf s SER 133 Cb -0.12 -0.20 0.06 0.00 0.10 0.00 0.00 66.02 65.86 2tnf s SER 133 CO 0.00 0.15 -0.02 0.00 0.98 0.00 0.00 173.24 174.35 2tnf s ALA 134 N -0.94 1.58 0.20 5.32 0.00 -1.26 -0.94 121.76 125.73 2tnf s ALA 134 Ca 0.09 -1.06 0.02 0.00 0.00 0.00 0.00 51.96 51.00 2tnf s ALA 134 Cb -0.09 -1.30 -0.05 0.00 0.00 0.00 0.00 23.12 21.67 2tnf s ALA 134 CO 0.03 -1.13 0.03 -1.21 0.00 0.00 0.00 175.76 173.49 2tnf s GLU 135 N 1.58 1.21 0.14 0.00 2.02 -0.21 -4.98 118.70 118.46 2tnf s GLU 135 Ca -0.03 -1.61 0.08 0.00 0.02 0.00 0.00 54.97 53.43 2tnf s GLU 135 Cb -0.18 -0.27 -0.04 0.00 0.10 0.00 0.00 34.13 33.75 2tnf s GLU 135 CO -0.07 -0.18 -0.19 0.08 0.02 0.00 0.00 175.26 174.92 2tnf s VAL 136 N -3.69 1.76 0.17 2.63 1.01 -1.26 -0.73 120.40 120.30 2tnf s VAL 136 Ca 0.28 -1.75 0.01 0.00 0.00 0.00 0.00 61.98 60.52 2tnf s VAL 136 Cb 0.07 -1.71 -0.13 0.00 0.00 0.00 0.00 36.38 34.60 2tnf s VAL 136 CO 0.07 -0.21 1.40 -0.55 0.00 0.00 0.00 175.10 175.82 2tnf h ASN 137 N 3.61 0.35 -2.59 3.32 -1.07 -1.89 -3.39 115.58 113.93 2tnf h ASN 137 Ca -0.44 -0.26 -0.60 0.00 0.07 0.00 0.00 56.30 55.07 2tnf h ASN 137 Cb 1.19 -0.11 -0.40 0.00 -2.07 0.00 0.00 38.32 36.93 2tnf h ASN 137 CO 0.46 1.03 -0.77 0.18 0.07 0.00 0.00 177.43 178.40 2tnf n LEU 138 N -3.74 1.64 0.01 6.14 4.77 -1.26 -4.96 117.00 119.59 2tnf n LEU 138 Ca -0.04 -4.91 0.02 0.00 -0.03 0.00 0.00 56.01 51.05 2tnf n LEU 138 Cb 0.76 -0.15 0.10 0.00 -2.33 0.00 0.00 43.42 41.80 2tnf n LEU 138 CO 0.48 1.87 0.56 -0.81 -1.33 0.00 0.00 177.39 178.16 2tnf n PRO 139 N 2.03 0.01 0.31 3.23 -0.04 -1.26 -2.47 135.00 136.81 2tnf n PRO 139 Ca 0.25 0.47 0.20 0.00 -0.04 0.00 0.00 63.50 64.38 2tnf n PRO 139 Cb 0.42 -1.54 1.00 0.00 -0.04 0.00 0.00 33.50 33.34 2tnf n PRO 139 CO 0.00 0.00 0.00 1.57 -0.04 0.00 0.00 175.50 177.03 2tnf h LYS 140 N 0.00 0.00 -0.24 0.54 2.10 -1.93 -1.69 116.57 115.35 2tnf h LYS 140 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 2tnf h LYS 140 Cb 0.04 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.37 2tnf h LYS 140 CO 0.00 0.01 0.00 0.66 -2.00 0.00 0.00 179.45 178.12 2tnf n TYR 141 N -3.15 0.29 -2.17 0.07 4.01 -1.03 -4.62 117.16 110.56 2tnf n TYR 141 Ca -0.02 -0.15 -0.39 0.00 -0.16 0.00 0.00 57.90 57.19 2tnf n TYR 141 Cb 0.16 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.18 2tnf n TYR 141 CO 0.00 0.00 0.00 -0.51 -0.46 0.00 0.00 176.86 175.89 2tnf s LEU 142 N -1.64 4.21 -0.28 7.72 1.43 -0.64 0.03 118.68 129.51 2tnf s LEU 142 Ca 0.35 2.50 0.03 0.00 -1.03 0.00 0.00 54.13 55.98 2tnf s LEU 142 Cb 0.21 -3.96 0.07 0.00 0.03 0.00 0.00 46.19 42.54 2tnf s LEU 142 CO 0.30 -0.76 -0.06 -0.62 0.23 0.00 0.00 176.35 175.44 2tnf s ASP 143 N -0.93 4.51 -0.30 2.29 2.15 -0.00 -4.75 116.67 119.64 2tnf s ASP 143 Ca 0.57 -1.62 0.14 0.00 0.43 0.00 0.00 52.55 52.07 2tnf s ASP 143 Cb -0.35 -1.55 0.47 0.00 -0.30 0.00 0.00 42.92 41.20 2tnf s ASP 143 CO 0.44 -0.25 1.12 2.22 -0.17 0.00 0.00 175.17 178.52 2tnf n PHE 144 N 4.39 2.09 0.05 -5.34 1.16 -1.26 -4.64 117.46 113.91 2tnf n PHE 144 Ca -0.08 -2.39 -0.06 0.00 -1.87 0.00 0.00 57.45 53.05 2tnf n PHE 144 Cb 0.42 -0.27 0.13 0.00 -1.61 0.00 0.00 39.48 38.15 2tnf n PHE 144 CO 0.00 0.00 0.00 0.00 -1.87 0.00 0.00 176.76 174.89 2tnf h ALA 145 N 2.50 0.88 -3.87 1.98 0.00 -1.93 -3.44 119.26 115.38 2tnf h ALA 145 Ca 0.11 -0.48 -0.68 0.00 0.00 0.00 0.00 54.91 53.86 2tnf h ALA 145 Cb 1.31 -0.09 -0.21 0.00 0.00 0.00 0.00 17.79 18.80 2tnf h ALA 145 CO 0.53 0.67 -0.82 -1.21 0.00 0.00 0.00 179.25 178.41 2tnf s GLU 146 N -4.01 1.78 0.71 0.00 0.41 -1.26 -5.13 118.70 111.20 2tnf s GLU 146 Ca -0.06 -1.16 -0.14 0.00 -0.41 0.00 0.00 54.97 53.21 2tnf s GLU 146 Cb 0.12 -2.08 0.03 0.00 -1.78 0.00 0.00 34.13 30.43 2tnf s GLU 146 CO 0.81 0.49 1.13 -1.12 -0.49 0.00 0.00 175.26 176.07 2tnf s SER 147 N -1.87 4.66 0.00 -0.19 0.01 -1.26 -3.80 113.70 111.25 2tnf s SER 147 Ca 0.16 2.04 0.00 0.00 1.31 0.00 0.00 55.95 59.46 2tnf s SER 147 Cb -0.10 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.57 2tnf s SER 147 CO 0.07 -1.93 0.00 0.61 0.41 0.00 0.00 173.24 172.40 2tnf n GLY 148 N -0.46 0.63 0.09 3.44 0.00 -1.26 -4.93 105.19 102.70 2tnf n GLY 148 Ca 0.11 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 46.07 2tnf n GLY 148 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2tnf n GLN 149 N -2.72 0.65 -3.79 1.61 6.02 -1.25 -4.86 117.38 113.04 2tnf n GLN 149 Ca 0.00 0.13 -0.24 0.00 -0.01 0.00 0.00 57.00 56.89 2tnf n GLN 149 Cb 0.00 -1.68 -0.17 0.00 1.02 0.00 0.00 30.24 29.41 2tnf n GLN 149 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2tnf s VAL 150 N -2.71 0.49 0.20 5.09 1.01 -1.26 -3.50 120.40 119.72 2tnf s VAL 150 Ca -0.06 0.04 -0.15 0.00 0.00 0.00 0.00 61.98 61.81 2tnf s VAL 150 Cb 0.08 -0.63 0.01 0.00 0.00 0.00 0.00 36.38 35.84 2tnf s VAL 150 CO 0.83 0.27 0.47 -0.72 0.00 0.00 0.00 175.10 175.96 2tnf s TYR 151 N 1.92 0.07 -0.17 5.22 -0.85 -0.48 -2.37 117.35 120.70 2tnf s TYR 151 Ca 0.05 -0.43 -0.07 0.00 -0.52 0.00 0.00 57.07 56.10 2tnf s TYR 151 Cb -0.12 0.28 0.07 0.00 0.38 0.00 0.00 41.96 42.56 2tnf s TYR 151 CO -0.06 -0.90 0.38 0.12 -1.52 0.00 0.00 175.55 173.57 2tnf s PHE 152 N -3.92 -0.65 0.09 -3.49 5.36 -0.16 -0.90 117.98 114.31 2tnf s PHE 152 Ca 0.13 1.32 0.01 0.00 -0.96 0.00 0.00 56.93 57.43 2tnf s PHE 152 Cb -0.00 0.23 -0.04 0.00 -0.34 0.00 0.00 43.02 42.87 2tnf s PHE 152 CO 0.00 -0.40 -0.03 0.20 -1.46 0.00 0.00 175.22 173.53 2tnf s GLY 153 N 2.06 0.75 -0.08 13.12 0.00 0.22 -0.18 107.32 123.21 2tnf s GLY 153 Ca -0.05 -1.35 -0.06 0.00 0.00 0.00 0.00 44.72 43.26 2tnf s GLY 153 CO -0.12 -1.41 0.20 0.14 0.00 0.00 0.00 173.10 171.91 2tnf s VAL 154 N -3.78 -0.01 -0.09 1.40 1.01 0.04 -1.44 120.40 117.53 2tnf s VAL 154 Ca 0.13 0.03 -0.04 0.00 0.00 0.00 0.00 61.98 62.11 2tnf s VAL 154 Cb 0.07 -0.29 0.05 0.00 0.00 0.00 0.00 36.38 36.21 2tnf s VAL 154 CO -0.05 0.01 0.17 -0.51 0.00 0.00 0.00 175.10 174.73 2tnf s ILE 155 N 0.32 -0.27 0.23 2.22 1.10 -0.24 -0.50 121.20 124.07 2tnf s ILE 155 Ca -0.02 0.33 -0.30 0.00 -0.51 0.00 0.00 60.65 60.15 2tnf s ILE 155 Cb -0.03 -0.31 -0.10 0.00 0.15 0.00 0.00 42.46 42.16 2tnf s ILE 155 CO -0.01 0.14 1.49 0.00 -2.11 0.00 0.00 174.94 174.44 2tnf s ALA 156 N 2.24 3.68 -2.35 1.50 0.00 -0.34 -1.03 121.76 125.44 2tnf s ALA 156 Ca 0.02 1.36 0.29 0.00 0.00 0.00 0.00 51.96 53.63 2tnf s ALA 156 Cb -0.12 -3.58 1.30 0.00 0.00 0.00 0.00 23.12 20.72 2tnf s ALA 156 CO -0.06 -0.77 1.89 1.28 0.00 0.00 0.00 175.76 178.09