#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tii n ALA 2 N 0.00 1.90 -1.55 4.61 0.00 -1.26 -4.97 120.51 119.23 1tii n ALA 2 Ca 0.00 0.24 -0.33 0.00 0.00 0.00 0.00 53.44 53.36 1tii n ALA 2 Cb 0.00 -2.37 0.04 0.00 0.00 0.00 0.00 19.45 17.12 1tii n ALA 2 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1tii s SER 3 N -0.50 5.29 0.20 0.00 1.04 -1.26 -4.78 113.70 113.69 1tii s SER 3 Ca 0.62 1.94 -0.11 0.00 0.48 0.00 0.00 55.95 58.88 1tii s SER 3 Cb -0.46 -2.54 0.18 0.00 0.10 0.00 0.00 66.02 63.30 1tii s SER 3 CO 0.57 -1.50 1.81 -0.61 0.98 0.00 0.00 173.24 174.49 1tii h GLN 4 N 0.12 0.64 -0.10 4.02 5.75 -1.98 0.32 115.11 123.89 1tii h GLN 4 Ca -0.47 -0.04 0.04 0.00 -0.15 0.00 0.00 58.65 58.04 1tii h GLN 4 Cb 1.24 -0.15 -0.05 0.00 1.07 0.00 0.00 27.48 29.59 1tii h GLN 4 CO 0.55 0.43 -0.20 0.35 -2.65 0.00 0.00 178.83 177.30 1tii h PHE 5 N 0.66 -0.53 -0.54 3.99 3.57 -1.99 0.51 116.94 122.61 1tii h PHE 5 Ca 0.26 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.78 1tii h PHE 5 Cb 0.12 0.25 -0.03 0.00 2.79 0.00 0.00 35.95 39.08 1tii h PHE 5 CO -0.07 -0.28 0.32 0.35 -2.23 0.00 0.00 178.31 176.40 1tii h PHE 6 N -0.27 0.71 -0.49 0.41 3.57 -1.75 -1.68 116.94 117.44 1tii h PHE 6 Ca 0.09 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.60 1tii h PHE 6 Cb 0.40 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.88 1tii h PHE 6 CO -0.29 0.49 0.30 0.87 -2.23 0.00 0.00 178.31 177.45 1tii h LYS 7 N 0.73 0.59 0.36 1.11 1.57 0.31 -2.61 116.57 118.62 1tii h LYS 7 Ca 0.19 -0.04 -0.02 0.00 -1.87 0.00 0.00 60.65 58.92 1tii h LYS 7 Cb -0.01 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.17 1tii h LYS 7 CO -0.04 0.39 -0.17 -0.44 -0.57 0.00 0.00 179.45 178.62 1tii h ASP 8 N 0.61 -0.41 -0.82 0.86 3.32 0.43 -2.04 116.42 118.37 1tii h ASP 8 Ca 0.19 -0.06 0.14 0.00 0.02 0.00 0.00 57.03 57.33 1tii h ASP 8 Cb -0.01 0.11 -0.09 0.00 0.22 0.00 0.00 39.33 39.55 1tii h ASP 8 CO -0.07 -0.20 0.39 0.78 -1.72 0.00 0.00 179.24 178.42 1tii h ASN 9 N -0.60 0.45 -0.14 6.45 2.35 -1.25 -1.62 115.58 121.22 1tii h ASN 9 Ca -0.05 0.10 -0.07 0.00 -0.55 0.00 0.00 56.30 55.73 1tii h ASN 9 Cb 0.44 0.03 -0.00 0.00 0.05 0.00 0.00 38.32 38.84 1tii h ASN 9 CO 0.08 0.19 -0.17 0.00 -1.65 0.00 0.00 177.43 175.87 1tii n ASN 11 N -4.53 0.00 -0.03 0.00 5.03 -0.78 -0.66 115.26 114.30 1tii n ASN 11 Ca -0.06 -0.64 -0.10 0.00 0.87 0.00 0.00 54.58 54.65 1tii n ASN 11 Cb 0.39 0.00 -0.14 0.00 -1.02 0.00 0.00 39.78 39.00 1tii n ASN 11 CO 0.00 0.00 0.00 -1.14 -1.83 0.00 0.00 177.26 174.29 1tii n ARG 12 N -0.84 0.65 -0.89 3.52 0.00 -0.68 -4.96 116.66 113.46 1tii n ARG 12 Ca 0.08 0.26 -0.01 0.00 -0.00 0.00 0.00 57.85 58.18 1tii n ARG 12 Cb 0.04 -1.76 0.01 0.00 0.00 0.00 0.00 32.46 30.75 1tii n ARG 12 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.63 177.88 1tii n THR 13 N -3.06 0.00 1.26 5.15 -2.24 0.16 -5.03 114.28 110.53 1tii n THR 13 Ca -0.20 -0.12 0.13 0.00 -2.27 0.00 0.00 64.05 61.59 1tii n THR 13 Cb 1.06 -1.21 0.35 0.00 -2.10 0.00 0.00 70.33 68.43 1tii n THR 13 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 1tii n THR 14 N -1.34 0.00 -1.89 4.28 -2.24 -1.26 -4.96 114.28 106.87 1tii n THR 14 Ca 0.01 -0.20 -0.31 0.00 -2.27 0.00 0.00 64.05 61.29 1tii n THR 14 Cb 0.04 0.59 0.02 0.00 -2.10 0.00 0.00 70.33 68.88 1tii n THR 14 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1tii s ALA 15 N -2.34 3.07 0.21 6.98 0.00 -1.26 -4.78 121.76 123.64 1tii s ALA 15 Ca 0.27 -0.15 -0.07 0.00 0.00 0.00 0.00 51.96 52.02 1tii s ALA 15 Cb 0.20 -3.06 -0.06 0.00 0.00 0.00 0.00 23.12 20.20 1tii s ALA 15 CO 0.47 -0.76 0.49 -1.12 0.00 0.00 0.00 175.76 174.84 1tii s SER 16 N -4.21 6.54 -0.05 0.00 0.01 -0.21 -4.77 113.70 111.01 1tii s SER 16 Ca 0.55 0.76 -0.04 0.00 1.31 0.00 0.00 55.95 58.54 1tii s SER 16 Cb -0.11 -2.16 -0.04 0.00 0.21 0.00 0.00 66.02 63.92 1tii s SER 16 CO 0.53 -0.06 0.15 -0.22 0.41 0.00 0.00 173.24 174.05 1tii s LEU 17 N -2.93 4.29 -0.02 2.44 2.96 -1.26 -1.16 118.68 122.99 1tii s LEU 17 Ca 0.45 0.35 0.01 0.00 -0.22 0.00 0.00 54.13 54.72 1tii s LEU 17 Cb -0.11 -2.37 0.01 0.00 0.50 0.00 0.00 46.19 44.22 1tii s LEU 17 CO 0.24 0.31 -0.04 -0.69 -1.32 0.00 0.00 176.35 174.86 1tii s VAL 18 N -1.20 0.42 0.18 1.68 1.01 0.13 -4.96 120.40 117.66 1tii s VAL 18 Ca 0.22 -0.13 0.08 0.00 0.00 0.00 0.00 61.98 62.15 1tii s VAL 18 Cb -0.12 -0.42 -0.04 0.00 0.00 0.00 0.00 36.38 35.79 1tii s VAL 18 CO 0.13 0.17 -0.15 -1.61 0.00 0.00 0.00 175.10 173.63 1tii s GLU 19 N 0.51 1.26 -1.46 2.72 2.02 -1.26 -0.35 118.70 122.13 1tii s GLU 19 Ca -0.06 -1.48 -0.11 0.00 0.02 0.00 0.00 54.97 53.34 1tii s GLU 19 Cb -0.09 -1.13 0.06 0.00 0.10 0.00 0.00 34.13 33.07 1tii s GLU 19 CO -0.00 0.20 0.99 0.41 0.02 0.00 0.00 175.26 176.88 1tii n GLY 20 N -0.06 -0.48 3.75 -1.39 0.00 -1.20 -4.94 105.19 100.87 1tii n GLY 20 Ca -0.11 0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.71 1tii n GLY 20 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1tii s VAL 21 N -3.35 4.68 -0.44 1.61 1.01 -0.58 -4.88 120.40 118.45 1tii s VAL 21 Ca 0.55 1.69 -0.10 0.00 0.00 0.00 0.00 61.98 64.12 1tii s VAL 21 Cb -0.27 -4.14 0.09 0.00 0.00 0.00 0.00 36.38 32.06 1tii s VAL 21 CO 0.81 0.37 0.29 -0.70 0.00 0.00 0.00 175.10 175.87 1tii s GLU 22 N -0.13 2.62 -0.14 2.72 2.56 -1.26 -2.24 118.70 122.84 1tii s GLU 22 Ca 0.39 -1.51 -0.24 0.00 0.00 0.00 0.00 54.97 53.61 1tii s GLU 22 Cb -0.21 -3.85 -0.02 0.00 2.00 0.00 0.00 34.13 32.05 1tii s GLU 22 CO 0.24 -1.01 0.78 -0.51 -0.56 0.00 0.00 175.26 174.19 1tii s LEU 23 N 1.44 4.21 0.00 2.70 1.43 -1.26 0.06 118.68 127.26 1tii s LEU 23 Ca 0.04 1.15 0.03 0.00 -1.03 0.00 0.00 54.13 54.32 1tii s LEU 23 Cb -0.24 -3.16 0.01 0.00 0.03 0.00 0.00 46.19 42.83 1tii s LEU 23 CO 0.02 -0.31 0.43 0.35 0.23 0.00 0.00 176.35 177.07 1tii n THR 24 N 4.47 0.00 -3.78 5.49 -2.24 0.17 -4.20 114.28 114.18 1tii n THR 24 Ca 0.02 -0.47 -0.13 0.00 -2.27 0.00 0.00 64.05 61.20 1tii n THR 24 Cb 0.50 1.04 -0.11 0.00 -2.10 0.00 0.00 70.33 69.66 1tii n THR 24 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1tii s LYS 25 N -0.64 0.32 -0.06 -0.78 1.02 -1.17 -5.00 119.74 113.42 1tii s LYS 25 Ca 0.03 0.38 0.04 0.00 0.02 0.00 0.00 55.97 56.45 1tii s LYS 25 Cb 0.03 0.15 -0.00 0.00 -0.52 0.00 0.00 37.83 37.49 1tii s LYS 25 CO 0.07 -0.04 -0.19 -0.47 -0.92 0.00 0.00 175.35 173.80 1tii s TYR 26 N 0.16 1.99 -0.03 3.18 5.04 -1.26 -2.01 117.35 124.44 1tii s TYR 26 Ca -0.00 -0.67 0.04 0.00 -2.44 0.00 0.00 57.07 54.00 1tii s TYR 26 Cb -0.02 -1.35 -0.01 0.00 0.35 0.00 0.00 41.96 40.94 1tii s TYR 26 CO 0.00 -0.26 -0.15 0.42 -1.34 0.00 0.00 175.55 174.23 1tii s ILE 27 N 0.19 1.19 -0.16 3.14 1.01 0.16 -5.00 121.20 121.73 1tii s ILE 27 Ca -0.09 -0.61 0.01 0.00 0.00 0.00 0.00 60.65 59.96 1tii s ILE 27 Cb -0.14 -1.01 0.02 0.00 0.01 0.00 0.00 42.46 41.33 1tii s ILE 27 CO 0.04 0.34 -0.18 -0.55 0.00 0.00 0.00 174.94 174.60 1tii s SER 28 N -0.10 2.93 -0.07 3.58 0.15 -1.26 -1.31 113.70 117.62 1tii s SER 28 Ca 0.01 -0.57 0.01 0.00 0.70 0.00 0.00 55.95 56.09 1tii s SER 28 Cb -0.08 -1.35 0.02 0.00 -1.71 0.00 0.00 66.02 62.89 1tii s SER 28 CO 0.01 0.00 -0.09 -0.62 1.20 0.00 0.00 173.24 173.74 1tii s ASP 29 N 1.22 1.65 0.00 5.45 -1.08 -0.26 -5.00 116.67 118.64 1tii s ASP 29 Ca 0.02 -0.25 0.07 0.00 -0.52 0.00 0.00 52.55 51.87 1tii s ASP 29 Cb -0.14 -0.71 0.04 0.00 -1.46 0.00 0.00 42.92 40.65 1tii s ASP 29 CO -0.09 -0.03 0.66 2.30 0.52 0.00 0.00 175.17 178.53 1tii n ILE 30 N 4.19 0.00 -1.78 4.11 -5.35 -1.26 -0.32 119.36 118.95 1tii n ILE 30 Ca -0.20 -0.48 -0.42 0.00 -0.27 0.00 0.00 62.75 61.38 1tii n ILE 30 Cb 0.51 1.13 -0.03 0.00 -1.74 0.00 0.00 39.64 39.51 1tii n ILE 30 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 1tii s ASN 31 N -0.68 5.48 0.28 7.28 0.01 -1.26 -4.75 114.94 121.30 1tii s ASN 31 Ca 0.07 1.47 0.23 0.00 -0.71 0.00 0.00 52.86 53.92 1tii s ASN 31 Cb 0.06 -2.52 0.93 0.00 0.41 0.00 0.00 41.25 40.13 1tii s ASN 31 CO 0.10 -2.01 0.91 -0.46 -1.51 0.00 0.00 177.10 174.13 1tii n ASN 32 N 11.76 0.07 -0.05 -1.22 0.23 -1.26 -0.24 115.26 124.55 1tii n ASN 32 Ca 0.27 0.72 -0.12 0.00 -0.53 0.00 0.00 54.58 54.92 1tii n ASN 32 Cb 0.47 -0.35 -0.06 0.00 -2.08 0.00 0.00 39.78 37.76 1tii n ASN 32 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 1tii h ASN 33 N 0.00 0.29 -0.23 0.53 -1.07 -2.00 -3.34 115.58 109.76 1tii h ASN 33 Ca 0.53 -0.34 -0.08 0.00 0.07 0.00 0.00 56.30 56.47 1tii h ASN 33 Cb 1.88 -0.08 -0.05 0.00 -2.07 0.00 0.00 38.32 38.00 1tii h ASN 33 CO -0.17 0.56 -0.10 0.35 0.07 0.00 0.00 177.43 178.15 1tii n THR 34 N -4.72 2.35 -1.53 6.14 -2.24 0.66 -5.04 114.28 109.91 1tii n THR 34 Ca -0.05 -2.51 -0.39 0.00 -2.27 0.00 0.00 64.05 58.83 1tii n THR 34 Cb 0.24 -0.28 -0.07 0.00 -2.10 0.00 0.00 70.33 68.11 1tii n THR 34 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1tii n ASP 35 N -1.01 1.60 0.00 3.42 2.03 -0.40 -4.73 116.55 117.45 1tii n ASP 35 Ca 0.26 -0.21 0.00 0.00 0.52 0.00 0.00 54.79 55.36 1tii n ASP 35 Cb 0.90 -1.33 0.00 0.00 -0.72 0.00 0.00 41.12 39.97 1tii n ASP 35 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1tii n GLY 36 N 6.21 -1.80 3.57 0.27 0.00 0.56 -4.97 105.19 109.02 1tii n GLY 36 Ca 0.47 -1.12 -0.34 0.00 0.00 0.00 0.00 46.02 45.03 1tii n GLY 36 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1tii s MET 37 N -1.73 3.82 0.14 1.61 -1.94 -1.26 -1.11 119.30 118.83 1tii s MET 37 Ca 0.00 -0.43 0.04 0.00 -1.71 0.00 0.00 55.69 53.59 1tii s MET 37 Cb 0.00 -3.07 -0.04 0.00 2.01 0.00 0.00 34.83 33.73 1tii s MET 37 CO 0.00 0.25 -0.09 0.71 -0.01 0.00 0.00 175.02 175.88 1tii s TYR 38 N 0.38 1.19 0.00 -0.03 2.02 -0.43 -1.77 117.35 118.71 1tii s TYR 38 Ca -0.00 -0.80 0.02 0.00 -0.37 0.00 0.00 57.07 55.91 1tii s TYR 38 Cb -0.13 -0.62 -0.01 0.00 -0.40 0.00 0.00 41.96 40.80 1tii s TYR 38 CO 0.02 0.03 -0.06 0.14 -1.57 0.00 0.00 175.55 174.10 1tii s VAL 39 N -3.40 0.46 -0.06 0.71 -7.23 -0.03 -0.67 120.40 110.18 1tii s VAL 39 Ca 0.16 -0.35 0.06 0.00 -1.81 0.00 0.00 61.98 60.03 1tii s VAL 39 Cb 0.03 -0.41 -0.02 0.00 0.56 0.00 0.00 36.38 36.55 1tii s VAL 39 CO -0.00 0.06 -0.22 -0.69 -0.31 0.00 0.00 175.10 173.93 1tii s VAL 40 N -0.30 2.30 0.47 1.32 1.01 -0.85 -1.22 120.40 123.14 1tii s VAL 40 Ca 0.01 -0.99 0.01 0.00 0.00 0.00 0.00 61.98 61.01 1tii s VAL 40 Cb -0.03 -1.85 0.01 0.00 0.00 0.00 0.00 36.38 34.51 1tii s VAL 40 CO -0.00 0.57 0.69 -0.94 0.00 0.00 0.00 175.10 175.42 1tii s SER 41 N -0.30 5.66 0.58 3.32 1.04 0.10 -0.66 113.70 123.45 1tii s SER 41 Ca 0.01 0.15 0.38 0.00 0.48 0.00 0.00 55.95 56.97 1tii s SER 41 Cb -0.13 -1.29 1.96 0.00 0.10 0.00 0.00 66.02 66.67 1tii s SER 41 CO 0.02 -0.83 2.17 0.77 0.98 0.00 0.00 173.24 176.35 1tii h SER 42 N 0.33 0.00 0.30 7.02 4.64 -0.71 -0.83 113.55 124.30 1tii h SER 42 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 1tii h SER 42 Cb 1.27 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.36 1tii h SER 42 CO 0.55 0.00 -0.66 0.35 -0.87 0.00 0.00 176.83 176.20 1tii n THR 43 N -2.94 0.00 0.00 2.95 -2.24 -1.26 -4.94 114.28 105.84 1tii n THR 43 Ca -0.02 -0.01 0.00 0.00 -2.27 0.00 0.00 64.05 61.75 1tii n THR 43 Cb 0.13 0.55 0.00 0.00 -2.10 0.00 0.00 70.33 68.91 1tii n THR 43 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1tii n GLY 44 N 1.49 1.05 3.79 3.38 0.00 -0.32 -5.10 105.19 109.48 1tii n GLY 44 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.72 1tii n GLY 44 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1tii s GLY 45 N -1.37 2.62 -0.08 -0.02 0.00 -1.25 -4.75 107.32 102.47 1tii s GLY 45 Ca 0.00 0.63 0.02 0.00 0.00 0.00 0.00 44.72 45.37 1tii s GLY 45 CO 0.00 1.00 -0.12 0.14 0.00 0.00 0.00 173.10 174.13 1tii s VAL 46 N -1.82 1.16 0.12 1.40 1.01 -1.26 0.01 120.40 121.02 1tii s VAL 46 Ca 0.61 -0.46 0.05 0.00 0.00 0.00 0.00 61.98 62.18 1tii s VAL 46 Cb -0.19 -1.08 -0.04 0.00 0.00 0.00 0.00 36.38 35.07 1tii s VAL 46 CO 0.23 0.37 -0.12 0.26 0.00 0.00 0.00 175.10 175.85 1tii s TRP 47 N 0.92 1.23 -0.01 5.22 0.51 -0.36 -4.06 118.94 122.39 1tii s TRP 47 Ca -0.10 -0.64 0.08 0.00 -2.12 0.00 0.00 56.10 53.33 1tii s TRP 47 Cb -0.15 -0.65 -0.02 0.00 -0.81 0.00 0.00 33.47 31.84 1tii s TRP 47 CO 0.01 0.07 -0.26 -0.98 -0.51 0.00 0.00 176.95 175.28 1tii s ARG 48 N -2.96 2.00 0.40 4.98 1.70 -0.85 -0.86 118.95 123.37 1tii s ARG 48 Ca 0.09 -0.95 -0.23 0.00 -0.47 0.00 0.00 55.73 54.18 1tii s ARG 48 Cb -0.02 -1.98 -0.10 0.00 -0.57 0.00 0.00 34.95 32.27 1tii s ARG 48 CO 0.01 0.54 0.97 0.42 -1.08 0.00 0.00 175.30 176.16 1tii s ILE 49 N -0.64 4.19 0.35 4.99 1.01 -0.73 -1.60 121.20 128.77 1tii s ILE 49 Ca 0.10 1.54 -0.22 0.00 0.00 0.00 0.00 60.65 62.07 1tii s ILE 49 Cb -0.10 -3.72 -0.10 0.00 0.01 0.00 0.00 42.46 38.55 1tii s ILE 49 CO -0.00 -0.13 0.89 -0.44 0.00 0.00 0.00 174.94 175.26 1tii s SER 50 N -1.91 7.10 0.17 3.58 0.01 -1.26 -4.72 113.70 116.68 1tii s SER 50 Ca 0.58 1.67 0.11 0.00 1.31 0.00 0.00 55.95 59.61 1tii s SER 50 Cb -0.14 -2.52 -0.04 0.00 0.21 0.00 0.00 66.02 63.52 1tii s SER 50 CO 0.19 -0.17 -0.21 0.00 0.41 0.00 0.00 173.24 173.46 1tii s ARG 51 N -2.53 1.63 -0.29 12.44 1.70 -1.26 -4.73 118.95 125.91 1tii s ARG 51 Ca 0.54 -1.42 -0.09 0.00 -0.47 0.00 0.00 55.73 54.29 1tii s ARG 51 Cb -0.14 -1.94 0.13 0.00 -0.57 0.00 0.00 34.95 32.43 1tii s ARG 51 CO 0.19 0.42 0.63 0.00 -1.08 0.00 0.00 175.30 175.46 1tii s ALA 52 N -1.54 -2.01 0.22 7.88 0.00 -1.26 -5.05 121.76 120.01 1tii s ALA 52 Ca 0.20 2.24 -0.02 0.00 0.00 0.00 0.00 51.96 54.38 1tii s ALA 52 Cb -0.09 -1.79 0.20 0.00 0.00 0.00 0.00 23.12 21.44 1tii s ALA 52 CO 0.10 -0.96 1.58 -0.22 0.00 0.00 0.00 175.76 176.27 1tii h LYS 53 N 8.01 0.59 -6.38 0.00 3.64 -1.96 -3.28 116.57 117.19 1tii h LYS 53 Ca -0.18 -0.30 -0.45 0.00 -1.27 0.00 0.00 60.65 58.45 1tii h LYS 53 Cb 1.11 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.94 1tii h LYS 53 CO 0.12 0.89 -0.30 -0.51 -2.27 0.00 0.00 179.45 177.37 1tii s ASP 54 N -6.85 6.05 0.42 4.20 1.01 -1.26 -4.79 116.67 115.45 1tii s ASP 54 Ca -0.08 0.00 -0.20 0.00 0.71 0.00 0.00 52.55 52.99 1tii s ASP 54 Cb 0.12 -1.49 -0.10 0.00 1.01 0.00 0.00 42.92 42.46 1tii s ASP 54 CO 0.83 -0.39 0.92 -0.47 0.21 0.00 0.00 175.17 176.27 1tii s TYR 55 N -2.21 3.33 -0.76 4.23 6.14 -1.26 -1.06 117.35 125.76 1tii s TYR 55 Ca 0.43 1.54 0.26 0.00 0.64 0.00 0.00 57.07 59.93 1tii s TYR 55 Cb -0.09 -2.80 0.68 0.00 0.42 0.00 0.00 41.96 40.17 1tii s TYR 55 CO 0.32 -0.10 1.61 -0.35 0.64 0.00 0.00 175.55 177.67 1tii n PRO 56 N -0.68 0.21 0.29 4.97 -0.04 -1.26 -4.87 135.00 133.63 1tii n PRO 56 Ca 0.06 0.12 0.14 0.00 -0.04 0.00 0.00 63.50 63.79 1tii n PRO 56 Cb 0.54 -1.69 0.88 0.00 -0.04 0.00 0.00 33.50 33.19 1tii n PRO 56 CO 0.00 0.00 0.00 -0.44 -0.04 0.00 0.00 175.50 175.02 1tii h ASP 57 N 0.00 0.00 -0.24 3.54 5.19 -1.89 -2.19 116.42 120.83 1tii h ASP 57 Ca 0.00 0.00 -0.01 0.00 -0.62 0.00 0.00 57.03 56.40 1tii h ASP 57 Cb 0.69 0.00 -0.01 0.00 0.18 0.00 0.00 39.33 40.18 1tii h ASP 57 CO 0.00 0.00 0.14 -0.55 -3.12 0.00 0.00 179.24 175.71 1tii h ASN 58 N 0.00 0.32 -0.01 6.45 -0.00 -1.16 -1.45 115.58 119.73 1tii h ASN 58 Ca 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 56.30 56.28 1tii h ASN 58 Cb 0.03 -0.08 -0.00 0.00 -0.00 0.00 0.00 38.32 38.27 1tii h ASN 58 CO -0.00 0.27 -0.01 0.58 -0.00 0.00 0.00 177.43 178.27 1tii h VAL 59 N 0.37 1.33 -0.59 6.14 2.07 -1.68 -2.49 116.25 121.40 1tii h VAL 59 Ca 0.10 -0.99 -0.01 0.00 0.82 0.00 0.00 66.70 66.62 1tii h VAL 59 Cb 0.03 1.98 -0.03 0.00 -1.52 0.00 0.00 31.29 31.75 1tii h VAL 59 CO -0.01 0.26 0.34 0.24 0.02 0.00 0.00 177.57 178.42 1tii h MET 60 N -0.38 0.81 -0.21 1.57 2.86 -1.49 -1.61 114.93 116.48 1tii h MET 60 Ca 0.00 -0.08 -0.08 0.00 -2.06 0.00 0.00 59.70 57.48 1tii h MET 60 Cb 0.43 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.91 1tii h MET 60 CO 0.00 0.60 -0.21 1.79 1.06 0.00 0.00 176.91 180.14 1tii h THR 61 N 0.79 1.24 -0.42 2.22 1.35 -1.31 0.17 112.91 116.95 1tii h THR 61 Ca 0.21 -1.12 -0.07 0.00 -0.55 0.00 0.00 66.41 64.88 1tii h THR 61 Cb 0.01 1.32 -0.02 0.00 -1.73 0.00 0.00 68.15 67.74 1tii h THR 61 CO -0.04 0.35 0.00 0.00 -0.25 0.00 0.00 175.52 175.59 1tii h ALA 62 N 1.44 0.57 -0.29 6.62 0.00 -1.09 -1.06 119.26 125.45 1tii h ALA 62 Ca 0.06 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.63 1tii h ALA 62 Cb 0.57 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 18.19 1tii h ALA 62 CO 0.04 0.35 -0.11 0.93 0.00 0.00 0.00 179.25 180.46 1tii h GLU 63 N 0.58 0.49 -0.63 0.00 4.39 -0.86 -0.92 114.58 117.64 1tii h GLU 63 Ca 0.12 -0.14 -0.03 0.00 0.34 0.00 0.00 59.36 59.65 1tii h GLU 63 Cb 0.48 -0.05 -0.03 0.00 -0.10 0.00 0.00 28.75 29.05 1tii h GLU 63 CO 0.02 0.61 0.26 1.98 -1.16 0.00 0.00 179.01 180.72 1tii h MET 64 N 0.46 0.91 -0.08 2.33 4.05 0.12 -1.16 114.93 121.56 1tii h MET 64 Ca 0.09 -0.14 -0.18 0.00 -0.28 0.00 0.00 59.70 59.19 1tii h MET 64 Cb 0.48 -0.16 -0.01 0.00 -0.80 0.00 0.00 31.60 31.11 1tii h MET 64 CO 0.03 0.74 -0.71 0.00 0.23 0.00 0.00 176.91 177.19 1tii h ARG 65 N 0.90 0.38 -0.50 0.39 3.08 0.05 -2.52 114.38 116.16 1tii h ARG 65 Ca 0.21 -0.31 -0.05 0.00 0.07 0.00 0.00 59.98 59.91 1tii h ARG 65 Cb 0.16 0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.25 1tii h ARG 65 CO -0.02 0.95 0.13 0.87 -1.07 0.00 0.00 179.97 180.82 1tii h LYS 66 N 0.26 0.80 -0.24 0.04 1.57 -0.63 -2.40 116.57 115.97 1tii h LYS 66 Ca -0.03 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.56 1tii h LYS 66 Cb 1.28 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 33.47 1tii h LYS 66 CO 0.12 0.76 0.14 0.82 -0.57 0.00 0.00 179.45 180.72 1tii h ILE 67 N 0.69 1.11 -0.77 1.86 2.04 -1.20 0.11 117.51 121.35 1tii h ILE 67 Ca 0.16 -0.29 0.05 0.00 1.00 0.00 0.00 64.86 65.78 1tii h ILE 67 Cb 0.32 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 37.21 1tii h ILE 67 CO 0.00 0.11 0.48 0.00 0.00 0.00 0.00 178.15 178.73 1tii h ALA 68 N 1.02 1.04 -0.32 1.87 0.00 -1.40 -0.31 119.26 121.17 1tii h ALA 68 Ca 0.09 -0.01 -0.12 0.00 0.00 0.00 0.00 54.91 54.86 1tii h ALA 68 Cb 0.05 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1tii h ALA 68 CO -0.01 0.23 -0.28 1.98 0.00 0.00 0.00 179.25 181.17 1tii h MET 69 N 0.90 0.75 -0.95 0.00 1.85 -1.16 -1.99 114.93 114.32 1tii h MET 69 Ca 0.33 -0.38 0.05 0.00 -0.61 0.00 0.00 59.70 59.09 1tii h MET 69 Cb 0.10 0.01 -0.06 0.00 0.43 0.00 0.00 31.60 32.08 1tii h MET 69 CO -0.15 1.00 0.62 0.00 -0.40 0.00 0.00 176.91 177.99 1tii h ALA 70 N 0.73 1.42 -0.23 0.39 0.00 -0.31 -0.93 119.26 120.33 1tii h ALA 70 Ca 0.05 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 1tii h ALA 70 Cb 0.85 -0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1tii h ALA 70 CO 0.07 0.47 0.00 0.00 0.00 0.00 0.00 179.25 179.79 1tii h ALA 71 N 1.46 0.32 -0.15 0.00 0.00 -0.86 0.02 119.26 120.05 1tii h ALA 71 Ca 0.39 -0.22 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 1tii h ALA 71 Cb 0.09 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1tii h ALA 71 CO -0.13 0.04 -0.27 0.28 0.00 0.00 0.00 179.25 179.17 1tii h VAL 72 N 0.19 1.25 0.21 0.00 2.07 -1.03 -0.49 116.25 118.45 1tii h VAL 72 Ca 0.07 -1.19 -0.31 0.00 0.82 0.00 0.00 66.70 66.08 1tii h VAL 72 Cb 0.41 1.44 0.03 0.00 -1.52 0.00 0.00 31.29 31.64 1tii h VAL 72 CO 0.01 0.36 -1.39 -0.07 0.02 0.00 0.00 177.57 176.50 1tii h LEU 73 N 0.25 0.69 0.02 2.57 3.38 -1.00 -3.39 115.31 117.83 1tii h LEU 73 Ca 0.04 -0.74 -0.34 0.00 0.09 0.00 0.00 57.88 56.93 1tii h LEU 73 Cb 0.62 -0.23 -0.05 0.00 0.09 0.00 0.00 40.66 41.09 1tii h LEU 73 CO 0.04 1.58 -2.02 -1.54 0.09 0.00 0.00 178.44 176.60 1tii n SER 74 N -3.65 1.00 0.00 -0.43 3.41 -0.02 -4.99 113.62 108.94 1tii n SER 74 Ca -0.14 0.21 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 1tii n SER 74 Cb 1.08 0.02 0.00 0.00 -0.26 0.00 0.00 64.21 65.05 1tii n SER 74 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1tii n GLY 75 N 1.76 0.58 3.76 5.00 0.00 -0.19 -5.05 105.19 111.05 1tii n GLY 75 Ca -0.27 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.34 1tii n GLY 75 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1tii s MET 76 N -0.90 4.40 0.59 1.61 -1.94 -1.24 -4.98 119.30 116.85 1tii s MET 76 Ca 0.00 2.13 -0.13 0.00 -1.71 0.00 0.00 55.69 55.98 1tii s MET 76 Cb 0.00 -3.12 -0.05 0.00 2.01 0.00 0.00 34.83 33.67 1tii s MET 76 CO 0.00 -0.16 1.02 1.03 -0.01 0.00 0.00 175.02 176.90 1tii s ARG 77 N -1.25 3.65 0.14 2.03 0.52 -1.26 -4.59 118.95 118.18 1tii s ARG 77 Ca 0.51 0.85 0.04 0.00 -0.52 0.00 0.00 55.73 56.60 1tii s ARG 77 Cb -0.38 -2.09 -0.04 0.00 0.52 0.00 0.00 34.95 32.96 1tii s ARG 77 CO 0.47 -0.53 -0.09 0.14 0.02 0.00 0.00 175.30 175.32 1tii s VAL 78 N -2.97 1.05 -0.04 3.52 -7.23 -0.95 -2.02 120.40 111.76 1tii s VAL 78 Ca 0.57 -2.03 0.06 0.00 -1.81 0.00 0.00 61.98 58.76 1tii s VAL 78 Cb -0.11 -1.84 -0.01 0.00 0.56 0.00 0.00 36.38 34.97 1tii s VAL 78 CO 0.46 -0.75 -0.23 0.20 -0.31 0.00 0.00 175.10 174.48 1tii s ASN 79 N -3.15 2.78 0.10 4.85 0.01 0.20 -1.53 114.94 118.20 1tii s ASN 79 Ca 0.16 -0.45 0.08 0.00 -0.71 0.00 0.00 52.86 51.94 1tii s ASN 79 Cb 0.03 -0.66 -0.03 0.00 0.41 0.00 0.00 41.25 41.00 1tii s ASN 79 CO -0.00 0.23 -0.19 -0.04 -1.51 0.00 0.00 177.10 175.59 1tii s MET 80 N -0.21 1.06 -0.40 -0.60 -1.94 0.52 -0.64 119.30 117.09 1tii s MET 80 Ca -0.01 -1.12 0.02 0.00 -1.71 0.00 0.00 55.69 52.87 1tii s MET 80 Cb -0.12 -1.26 0.11 0.00 2.01 0.00 0.00 34.83 35.57 1tii s MET 80 CO 0.02 0.29 0.14 0.00 -0.01 0.00 0.00 175.02 175.46 1tii s ALA 82 N 0.67 2.77 -0.11 0.00 0.00 -0.31 -0.10 121.76 124.68 1tii s ALA 82 Ca 0.12 -0.92 -0.30 0.00 0.00 0.00 0.00 51.96 50.86 1tii s ALA 82 Cb -0.21 -1.13 -0.01 0.00 0.00 0.00 0.00 23.12 21.77 1tii s ALA 82 CO -0.06 0.47 1.02 0.45 0.00 0.00 0.00 175.76 177.64 1tii s SER 83 N -0.46 7.23 0.00 0.00 0.15 0.75 -1.05 113.70 120.33 1tii s SER 83 Ca 0.06 1.54 0.04 0.00 0.70 0.00 0.00 55.95 58.28 1tii s SER 83 Cb -0.12 -2.56 0.12 0.00 -1.71 0.00 0.00 66.02 61.76 1tii s SER 83 CO 0.02 -0.46 1.10 -0.81 1.20 0.00 0.00 173.24 174.29 1tii n PRO 84 N 5.07 1.24 -0.02 5.44 -0.04 -1.26 -2.61 135.00 142.82 1tii n PRO 84 Ca 0.09 -0.37 -0.01 0.00 -0.04 0.00 0.00 63.50 63.17 1tii n PRO 84 Cb 0.49 -1.09 0.26 0.00 -0.04 0.00 0.00 33.50 33.12 1tii n PRO 84 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1tii h ALA 85 N 3.21 1.29 -5.70 0.55 0.00 -1.95 -3.45 119.26 113.21 1tii h ALA 85 Ca 0.00 -0.23 -0.48 0.00 0.00 0.00 0.00 54.91 54.20 1tii h ALA 85 Cb 0.14 -0.15 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1tii h ALA 85 CO 0.00 0.48 -0.20 0.43 0.00 0.00 0.00 179.25 179.96 1tii n SER 86 N -4.25 2.36 -3.40 0.00 7.64 -1.26 -5.09 113.62 109.62 1tii n SER 86 Ca 0.01 -2.56 -0.15 0.00 1.01 0.00 0.00 58.87 57.19 1tii n SER 86 Cb 0.27 -0.10 -0.10 0.00 -1.01 0.00 0.00 64.21 63.28 1tii n SER 86 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 1tii s SER 87 N -3.81 1.12 0.88 6.43 0.15 -1.26 -3.79 113.70 113.41 1tii s SER 87 Ca 0.31 -0.34 -0.10 0.00 0.70 0.00 0.00 55.95 56.52 1tii s SER 87 Cb -0.02 0.69 0.12 0.00 -1.71 0.00 0.00 66.02 65.09 1tii s SER 87 CO 0.20 -0.35 1.11 -2.16 1.20 0.00 0.00 173.24 173.25 1tii s PRO 88 N 2.42 1.38 0.35 5.44 0.04 -1.26 -5.12 135.00 138.24 1tii s PRO 88 Ca 0.10 1.31 -0.27 0.00 0.04 0.00 0.00 61.00 62.17 1tii s PRO 88 Cb -0.15 -1.79 -0.09 0.00 0.04 0.00 0.00 34.50 32.52 1tii s PRO 88 CO -0.23 -2.30 1.20 -0.80 0.04 0.00 0.00 177.00 174.91 1tii s ASN 89 N -2.99 6.76 0.05 6.66 0.02 -1.25 -4.69 114.94 119.50 1tii s ASN 89 Ca 0.64 2.46 -0.18 0.00 -1.02 0.00 0.00 52.86 54.76 1tii s ASN 89 Cb -0.20 -2.63 -0.06 0.00 0.02 0.00 0.00 41.25 38.37 1tii s ASN 89 CO 0.58 -0.52 0.52 -0.69 0.02 0.00 0.00 177.10 177.01 1tii s VAL 90 N -1.26 4.82 -0.32 1.60 1.01 -1.07 -2.01 120.40 123.16 1tii s VAL 90 Ca 0.52 1.11 -0.23 0.00 0.00 0.00 0.00 61.98 63.38 1tii s VAL 90 Cb -0.34 -3.85 0.00 0.00 0.00 0.00 0.00 36.38 32.19 1tii s VAL 90 CO 0.44 0.56 0.75 -0.63 0.00 0.00 0.00 175.10 176.22 1tii s ILE 91 N -1.08 4.81 -0.17 2.22 1.01 -0.63 -0.18 121.20 127.18 1tii s ILE 91 Ca 0.27 1.02 0.22 0.00 0.00 0.00 0.00 60.65 62.16 1tii s ILE 91 Cb -0.19 -4.14 -0.11 0.00 0.01 0.00 0.00 42.46 38.04 1tii s ILE 91 CO 0.17 -0.28 0.86 0.79 0.00 0.00 0.00 174.94 176.48 1tii n TRP 92 N 6.20 0.70 -3.61 3.97 8.01 0.86 -4.04 117.44 129.53 1tii n TRP 92 Ca 0.02 0.21 -0.16 0.00 -1.31 0.00 0.00 57.50 56.27 1tii n TRP 92 Cb 0.48 -0.85 -0.07 0.00 -2.01 0.00 0.00 31.31 28.86 1tii n TRP 92 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.69 176.68 1tii s ALA 93 N -3.35 -1.58 -0.02 6.99 0.00 -1.01 -4.99 121.76 117.80 1tii s ALA 93 Ca -0.03 1.43 -0.05 0.00 0.00 0.00 0.00 51.96 53.31 1tii s ALA 93 Cb 0.11 -0.46 0.00 0.00 0.00 0.00 0.00 23.12 22.77 1tii s ALA 93 CO 0.82 -0.33 0.12 -1.50 0.00 0.00 0.00 175.76 174.87 1tii s ILE 94 N -0.52 0.05 -0.06 0.00 2.07 -1.26 -0.69 121.20 120.79 1tii s ILE 94 Ca -0.06 -0.41 0.01 0.00 -1.41 0.00 0.00 60.65 58.78 1tii s ILE 94 Cb -0.03 -0.31 0.02 0.00 0.13 0.00 0.00 42.46 42.27 1tii s ILE 94 CO 0.05 -0.23 -0.08 -0.70 -1.91 0.00 0.00 174.94 172.07 1tii s GLU 95 N -0.76 1.29 -0.16 3.50 2.12 0.19 -4.97 118.70 119.91 1tii s GLU 95 Ca -0.08 -0.25 -0.11 0.00 0.36 0.00 0.00 54.97 54.89 1tii s GLU 95 Cb -0.05 -1.18 -0.05 0.00 0.26 0.00 0.00 34.13 33.11 1tii s GLU 95 CO 0.01 -0.06 0.19 -1.17 -0.54 0.00 0.00 175.26 173.69 1tii s LEU 96 N 0.93 4.28 -0.09 2.70 2.96 -1.26 -0.63 118.68 127.56 1tii s LEU 96 Ca -0.10 0.41 0.01 0.00 -0.22 0.00 0.00 54.13 54.23 1tii s LEU 96 Cb -0.15 -2.19 0.02 0.00 0.50 0.00 0.00 46.19 44.36 1tii s LEU 96 CO 0.01 0.22 -0.12 -1.83 -1.32 0.00 0.00 176.35 173.31 1tii s GLU 97 N -0.03 1.81 0.00 1.98 -1.05 -0.86 -5.01 118.70 115.53 1tii s GLU 97 Ca 0.13 -0.41 0.28 0.00 -0.15 0.00 0.00 54.97 54.82 1tii s GLU 97 Cb -0.12 -1.61 1.15 0.00 -0.44 0.00 0.00 34.13 33.12 1tii s GLU 97 CO 0.02 -0.09 1.80 0.00 0.95 0.00 0.00 175.26 177.94