#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1tii s ALA 2 N 0.00 3.36 0.69 4.61 0.00 -1.26 -4.96 121.76 124.20 1tii s ALA 2 Ca 0.00 1.11 -0.17 0.00 0.00 0.00 0.00 51.96 52.90 1tii s ALA 2 Cb 0.00 -3.42 0.01 0.00 0.00 0.00 0.00 23.12 19.70 1tii s ALA 2 CO 0.00 -0.53 1.14 -1.13 0.00 0.00 0.00 175.76 175.24 1tii n SER 3 N 0.61 1.24 -0.36 0.00 3.41 -1.26 -4.68 113.62 112.59 1tii n SER 3 Ca 0.01 0.73 0.06 0.00 -0.26 0.00 0.00 58.87 59.42 1tii n SER 3 Cb 0.44 -1.48 0.23 0.00 -0.26 0.00 0.00 64.21 63.14 1tii n SER 3 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 1tii h GLN 4 N 0.03 1.00 -0.08 4.33 5.75 -1.99 -0.40 115.11 123.74 1tii h GLN 4 Ca -0.49 -0.06 0.04 0.00 -0.15 0.00 0.00 58.65 57.99 1tii h GLN 4 Cb 1.33 -0.22 -0.05 0.00 1.07 0.00 0.00 27.48 29.61 1tii h GLN 4 CO 0.50 0.66 -0.20 0.35 -2.65 0.00 0.00 178.83 177.48 1tii h PHE 5 N 1.03 -0.53 -0.07 3.99 3.57 -2.00 -1.55 116.94 121.36 1tii h PHE 5 Ca 0.48 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 62.00 1tii h PHE 5 Cb 0.41 0.25 -0.00 0.00 2.79 0.00 0.00 35.95 39.40 1tii h PHE 5 CO -0.00 -0.28 0.04 0.35 -2.23 0.00 0.00 178.31 176.19 1tii h PHE 6 N -0.28 0.10 -1.00 0.41 3.57 -1.53 -2.38 116.94 115.83 1tii h PHE 6 Ca 0.08 -0.00 0.17 0.00 3.53 0.00 0.00 57.97 61.75 1tii h PHE 6 Cb 0.40 -0.03 -0.10 0.00 2.79 0.00 0.00 35.95 39.01 1tii h PHE 6 CO -0.29 0.13 0.61 0.87 -2.23 0.00 0.00 178.31 177.40 1tii h LYS 7 N 0.04 0.79 -0.14 1.11 1.57 -0.78 -2.66 116.57 116.51 1tii h LYS 7 Ca 0.03 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.69 1tii h LYS 7 Cb 0.06 -0.18 -0.00 0.00 0.08 0.00 0.00 32.23 32.19 1tii h LYS 7 CO -0.00 0.52 -0.20 -0.44 -0.57 0.00 0.00 179.45 178.75 1tii h ASP 8 N 0.81 0.41 -0.42 0.86 3.32 -0.91 -2.73 116.42 117.75 1tii h ASP 8 Ca 0.56 -0.53 -0.05 0.00 0.02 0.00 0.00 57.03 57.03 1tii h ASP 8 Cb 0.80 -0.12 -0.02 0.00 0.22 0.00 0.00 39.33 40.21 1tii h ASP 8 CO -0.36 0.86 0.10 0.78 -1.72 0.00 0.00 179.24 178.91 1tii h ASN 9 N -0.02 0.70 -0.21 6.45 2.35 -1.19 -2.74 115.58 120.93 1tii h ASN 9 Ca 0.01 -0.12 -0.16 0.00 -0.55 0.00 0.00 56.30 55.48 1tii h ASN 9 Cb 0.77 -0.18 0.00 0.00 0.05 0.00 0.00 38.32 38.96 1tii h ASN 9 CO 0.05 0.70 -0.48 0.00 -1.65 0.00 0.00 177.43 176.05 1tii n ASN 11 N -4.15 0.00 0.01 0.00 5.03 -1.03 -1.36 115.26 113.76 1tii n ASN 11 Ca -0.06 -0.56 0.12 0.00 0.87 0.00 0.00 54.58 54.94 1tii n ASN 11 Cb 0.59 -0.05 0.14 0.00 -1.02 0.00 0.00 39.78 39.44 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 -1.05 0.06 -3.34 3.52 0.63 -1.05 -4.95 116.66 110.48 1tii n ARG 12 Ca 0.15 0.00 -0.19 0.00 -0.92 0.00 0.00 57.85 56.90 1tii n ARG 12 Cb 0.09 -1.52 -0.02 0.00 0.45 0.00 0.00 32.46 31.46 1tii n ARG 12 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 1tii n THR 13 N -1.60 0.00 0.77 5.15 -2.24 -0.46 -5.05 114.28 110.85 1tii n THR 13 Ca 0.05 -1.50 0.13 0.00 -2.27 0.00 0.00 64.05 60.46 1tii n THR 13 Cb 0.35 0.02 0.37 0.00 -2.10 0.00 0.00 70.33 68.98 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 -1.13 0.28 -1.71 4.28 -2.24 -1.26 -4.91 114.28 107.59 1tii n THR 14 Ca -0.07 -0.16 -0.31 0.00 -2.27 0.00 0.00 64.05 61.24 1tii n THR 14 Cb 0.42 -0.30 0.03 0.00 -2.10 0.00 0.00 70.33 68.38 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 -3.08 2.88 0.11 6.98 0.00 -1.26 -4.74 121.76 122.66 1tii s ALA 15 Ca 0.10 -0.00 -0.02 0.00 0.00 0.00 0.00 51.96 52.04 1tii s ALA 15 Cb 0.15 -3.13 -0.05 0.00 0.00 0.00 0.00 23.12 20.10 1tii s ALA 15 CO 0.63 -0.98 0.30 -1.12 0.00 0.00 0.00 175.76 174.60 1tii s SER 16 N -3.98 6.42 -0.28 0.00 0.01 -0.47 -4.77 113.70 110.64 1tii s SER 16 Ca 0.57 0.42 -0.16 0.00 1.31 0.00 0.00 55.95 58.08 1tii s SER 16 Cb -0.13 -2.02 -0.03 0.00 0.21 0.00 0.00 66.02 64.05 1tii s SER 16 CO 0.55 0.09 0.43 -0.22 0.41 0.00 0.00 173.24 174.50 1tii s LEU 17 N -2.69 4.09 -0.23 2.44 2.96 -1.26 -1.46 118.68 122.53 1tii s LEU 17 Ca 0.38 0.31 -0.05 0.00 -0.22 0.00 0.00 54.13 54.55 1tii s LEU 17 Cb -0.12 -2.51 -0.01 0.00 0.50 0.00 0.00 46.19 44.04 1tii s LEU 17 CO 0.27 -0.25 -0.02 -0.69 -1.32 0.00 0.00 176.35 174.34 1tii s VAL 18 N 2.18 3.58 0.17 1.68 1.01 0.07 -4.98 120.40 124.11 1tii s VAL 18 Ca 0.17 -0.42 0.11 0.00 0.00 0.00 0.00 61.98 61.84 1tii s VAL 18 Cb -0.16 -2.64 -0.04 0.00 0.00 0.00 0.00 36.38 33.54 1tii s VAL 18 CO 0.10 0.41 -0.25 -1.83 0.00 0.00 0.00 175.10 173.53 1tii s GLU 19 N 1.49 1.50 -1.16 2.72 -1.05 -1.26 0.14 118.70 121.07 1tii s GLU 19 Ca 0.06 -1.45 -0.07 0.00 -0.15 0.00 0.00 54.97 53.36 1tii s GLU 19 Cb -0.14 -1.88 0.01 0.00 -0.44 0.00 0.00 34.13 31.68 1tii s GLU 19 CO -0.02 0.42 0.87 0.41 0.95 0.00 0.00 175.26 177.90 1tii n GLY 20 N 0.49 -0.29 3.81 -3.83 0.00 -0.86 -4.97 105.19 99.54 1tii n GLY 20 Ca -0.14 0.07 -0.36 0.00 0.00 0.00 0.00 46.02 45.58 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 -3.22 4.46 -0.37 1.61 1.01 -0.16 -4.79 120.40 118.93 1tii s VAL 21 Ca 0.43 1.44 -0.05 0.00 0.00 0.00 0.00 61.98 63.81 1tii s VAL 21 Cb -0.19 -3.88 0.08 0.00 0.00 0.00 0.00 36.38 32.39 1tii s VAL 21 CO 0.54 0.14 0.15 -0.70 0.00 0.00 0.00 175.10 175.23 1tii s GLU 22 N -2.11 2.35 0.16 2.72 2.12 -1.26 -1.71 118.70 120.98 1tii s GLU 22 Ca 0.47 -1.49 -0.30 0.00 0.36 0.00 0.00 54.97 54.01 1tii s GLU 22 Cb -0.17 -3.51 -0.07 0.00 0.26 0.00 0.00 34.13 30.64 1tii s GLU 22 CO 0.21 -0.86 1.08 -0.51 -0.54 0.00 0.00 175.26 174.63 1tii s LEU 23 N 1.28 4.49 0.00 2.70 1.43 -1.26 -0.26 118.68 127.06 1tii s LEU 23 Ca 0.02 2.03 0.00 0.00 -1.03 0.00 0.00 54.13 55.15 1tii s LEU 23 Cb -0.22 -3.60 0.00 0.00 0.03 0.00 0.00 46.19 42.40 1tii s LEU 23 CO -0.01 -0.20 0.00 0.41 0.23 0.00 0.00 176.35 176.79 1tii n THR 24 N 2.50 0.00 -4.09 5.49 -1.04 0.27 -4.37 114.28 113.03 1tii n THR 24 Ca 0.03 -0.00 -0.14 0.00 -2.04 0.00 0.00 64.05 61.90 1tii n THR 24 Cb 0.47 0.40 -0.12 0.00 -1.82 0.00 0.00 70.33 69.26 1tii n THR 24 CO 0.00 0.00 0.00 -0.54 -0.64 0.00 0.00 175.07 173.89 1tii s LYS 25 N -1.62 0.55 -0.07 -2.82 -0.14 -1.08 -4.99 119.74 109.57 1tii s LYS 25 Ca 0.00 -0.70 0.01 0.00 -1.36 0.00 0.00 55.97 53.92 1tii s LYS 25 Cb 0.00 -0.37 0.02 0.00 -1.68 0.00 0.00 37.83 35.80 1tii s LYS 25 CO 0.00 0.07 -0.07 -0.47 -0.76 0.00 0.00 175.35 174.13 1tii s TYR 26 N -1.19 1.14 -0.05 3.18 5.04 -1.26 -1.83 117.35 122.39 1tii s TYR 26 Ca -0.07 -0.45 0.05 0.00 -2.44 0.00 0.00 57.07 54.16 1tii s TYR 26 Cb -0.09 -0.96 -0.01 0.00 0.35 0.00 0.00 41.96 41.25 1tii s TYR 26 CO 0.00 -0.33 -0.22 0.42 -1.34 0.00 0.00 175.55 174.09 1tii s ILE 27 N 1.24 1.78 -0.13 3.14 1.01 0.11 -5.00 121.20 123.35 1tii s ILE 27 Ca -0.05 -0.92 0.02 0.00 0.00 0.00 0.00 60.65 59.70 1tii s ILE 27 Cb -0.14 -1.51 0.01 0.00 0.01 0.00 0.00 42.46 40.83 1tii s ILE 27 CO -0.02 0.50 -0.20 -0.55 0.00 0.00 0.00 174.94 174.67 1tii s SER 28 N -0.12 2.88 -0.06 3.58 0.15 -1.26 -1.02 113.70 117.85 1tii s SER 28 Ca -0.03 -0.54 -0.00 0.00 0.70 0.00 0.00 55.95 56.08 1tii s SER 28 Cb -0.12 -1.32 0.03 0.00 -1.71 0.00 0.00 66.02 62.89 1tii s SER 28 CO 0.03 0.05 -0.02 -0.62 1.20 0.00 0.00 173.24 173.88 1tii s ASP 29 N 0.89 1.33 0.00 5.45 -1.08 -0.43 -5.01 116.67 117.83 1tii s ASP 29 Ca -0.06 -0.10 0.15 0.00 -0.52 0.00 0.00 52.55 52.01 1tii s ASP 29 Cb -0.15 -0.45 0.26 0.00 -1.46 0.00 0.00 42.92 41.12 1tii s ASP 29 CO -0.02 -0.14 1.16 2.30 0.52 0.00 0.00 175.17 178.99 1tii n ILE 30 N 4.72 0.45 -1.69 4.11 -5.35 -1.26 -0.87 119.36 119.47 1tii n ILE 30 Ca -0.14 -0.73 -0.44 0.00 -0.27 0.00 0.00 62.75 61.17 1tii n ILE 30 Cb 0.50 0.95 -0.04 0.00 -1.74 0.00 0.00 39.64 39.32 1tii n ILE 30 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 1tii n ASN 31 N 0.90 3.55 -0.32 7.28 3.02 -1.26 -4.70 115.26 123.72 1tii n ASN 31 Ca 0.12 1.05 0.24 0.00 -0.03 0.00 0.00 54.58 55.97 1tii n ASN 31 Cb 0.44 -1.49 0.53 0.00 -0.61 0.00 0.00 39.78 38.66 1tii n ASN 31 CO 0.00 0.00 0.00 -1.13 -2.62 0.00 0.00 177.26 173.51 1tii h ASN 32 N 6.90 0.40 0.28 6.41 -0.73 -1.97 0.34 115.58 127.21 1tii h ASN 32 Ca -0.45 0.08 -0.17 0.00 1.87 0.00 0.00 56.30 57.63 1tii h ASN 32 Cb 1.23 0.02 -0.01 0.00 0.27 0.00 0.00 38.32 39.83 1tii h ASN 32 CO 0.92 0.07 -0.68 0.78 -0.37 0.00 0.00 177.43 178.16 1tii h ASN 33 N 0.35 0.42 -0.16 1.15 -0.26 -2.00 -3.32 115.58 111.77 1tii h ASN 33 Ca 0.60 -0.26 0.00 0.00 -0.56 0.00 0.00 56.30 56.07 1tii h ASN 33 Cb 1.59 -0.12 0.00 0.00 -1.06 0.00 0.00 38.32 38.73 1tii h ASN 33 CO -0.28 0.98 0.00 0.35 -1.06 0.00 0.00 177.43 177.42 1tii n THR 34 N -3.85 1.17 -1.63 2.81 -2.24 -0.68 -5.05 114.28 104.80 1tii n THR 34 Ca -0.04 -1.17 -0.65 0.00 -2.27 0.00 0.00 64.05 59.93 1tii n THR 34 Cb 0.67 0.39 -0.10 0.00 -2.10 0.00 0.00 70.33 69.19 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 -0.17 1.11 0.00 3.42 2.03 0.11 -4.79 116.55 118.26 1tii n ASP 35 Ca 0.07 1.08 0.00 0.00 0.52 0.00 0.00 54.79 56.47 1tii n ASP 35 Cb 0.40 -0.86 0.00 0.00 -0.72 0.00 0.00 41.12 39.93 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 4.47 -1.72 3.16 0.27 0.00 -0.05 -5.00 105.19 106.32 1tii n GLY 36 Ca 0.34 -1.18 -0.30 0.00 0.00 0.00 0.00 46.02 44.88 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 2.58 0.07 1.61 -1.94 -1.26 -1.31 119.30 117.32 1tii s MET 37 Ca 0.00 -0.74 -0.01 0.00 -1.71 0.00 0.00 55.69 53.24 1tii s MET 37 Cb 0.00 -2.00 -0.04 0.00 2.01 0.00 0.00 34.83 34.79 1tii s MET 37 CO 0.00 0.15 -0.02 0.71 -0.01 0.00 0.00 175.02 175.85 1tii s TYR 38 N 0.39 0.63 0.04 -0.03 2.02 -0.19 -1.38 117.35 118.83 1tii s TYR 38 Ca -0.16 -1.08 0.03 0.00 -0.37 0.00 0.00 57.07 55.48 1tii s TYR 38 Cb -0.17 -0.42 -0.02 0.00 -0.40 0.00 0.00 41.96 40.95 1tii s TYR 38 CO 0.07 -0.38 -0.09 0.14 -1.57 0.00 0.00 175.55 173.72 1tii s VAL 39 N -3.91 0.67 -0.06 0.71 -7.23 -0.97 0.05 120.40 109.66 1tii s VAL 39 Ca 0.11 -1.02 0.04 0.00 -1.81 0.00 0.00 61.98 59.30 1tii s VAL 39 Cb 0.08 -0.69 -0.00 0.00 0.56 0.00 0.00 36.38 36.32 1tii s VAL 39 CO -0.07 -0.27 -0.20 -0.69 -0.31 0.00 0.00 175.10 173.56 1tii s VAL 40 N -1.18 1.69 0.81 1.32 1.01 -0.76 -1.65 120.40 121.63 1tii s VAL 40 Ca -0.06 -0.84 -0.09 0.00 0.00 0.00 0.00 61.98 60.98 1tii s VAL 40 Cb -0.09 -1.45 0.12 0.00 0.00 0.00 0.00 36.38 34.96 1tii s VAL 40 CO 0.01 0.48 1.14 -0.94 0.00 0.00 0.00 175.10 175.78 1tii s SER 41 N 0.12 4.12 0.59 3.32 1.04 -0.05 -0.57 113.70 122.28 1tii s SER 41 Ca -0.08 0.29 0.37 0.00 0.48 0.00 0.00 55.95 57.01 1tii s SER 41 Cb -0.14 -0.67 1.73 0.00 0.10 0.00 0.00 66.02 67.05 1tii s SER 41 CO 0.04 -2.07 2.12 0.77 0.98 0.00 0.00 173.24 175.08 1tii h SER 42 N -1.00 0.00 -0.66 7.02 4.64 -0.96 -2.01 113.55 120.58 1tii h SER 42 Ca -0.43 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1tii h SER 42 Cb 1.28 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.37 1tii h SER 42 CO 0.50 0.00 0.00 0.35 -0.87 0.00 0.00 176.83 176.81 1tii n THR 43 N -3.10 0.88 -0.65 2.95 -2.24 -1.26 -4.94 114.28 105.92 1tii n THR 43 Ca -0.01 -0.88 0.00 0.00 -2.27 0.00 0.00 64.05 60.89 1tii n THR 43 Cb 0.23 0.44 0.00 0.00 -2.10 0.00 0.00 70.33 68.90 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 1.55 0.80 3.77 3.38 0.00 -0.76 -5.04 105.19 108.90 1tii n GLY 44 Ca 0.22 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.70 2.81 -0.02 -0.02 0.00 -1.26 -4.76 107.32 102.36 1tii s GLY 45 Ca 0.00 0.96 0.06 0.00 0.00 0.00 0.00 44.72 45.75 1tii s GLY 45 CO 0.00 1.44 -0.21 0.14 0.00 0.00 0.00 173.10 174.47 1tii s VAL 46 N -1.50 1.64 0.06 1.40 1.01 -1.26 -0.87 120.40 120.88 1tii s VAL 46 Ca 0.62 -0.89 0.02 0.00 0.00 0.00 0.00 61.98 61.73 1tii s VAL 46 Cb -0.30 -1.36 -0.03 0.00 0.00 0.00 0.00 36.38 34.69 1tii s VAL 46 CO 0.36 0.46 -0.07 0.26 0.00 0.00 0.00 175.10 176.12 1tii s TRP 47 N -0.47 0.71 -0.05 5.22 0.51 -0.66 -3.99 118.94 120.22 1tii s TRP 47 Ca 0.07 -0.65 -0.03 0.00 -2.12 0.00 0.00 56.10 53.38 1tii s TRP 47 Cb -0.08 -0.43 -0.04 0.00 -0.81 0.00 0.00 33.47 32.11 1tii s TRP 47 CO -0.01 -0.12 0.12 0.50 -0.51 0.00 0.00 176.95 176.93 1tii s ARG 48 N -2.33 3.28 -0.16 4.98 3.52 0.14 -2.29 118.95 126.10 1tii s ARG 48 Ca -0.03 -0.33 -0.15 0.00 -0.13 0.00 0.00 55.73 55.10 1tii s ARG 48 Cb -0.05 -3.02 -0.05 0.00 -1.56 0.00 0.00 34.95 30.28 1tii s ARG 48 CO -0.02 0.70 0.32 0.42 -0.81 0.00 0.00 175.30 175.92 1tii s ILE 49 N -1.15 5.28 0.93 4.11 1.01 -0.48 -1.38 121.20 129.52 1tii s ILE 49 Ca 0.21 0.61 -0.10 0.00 0.00 0.00 0.00 60.65 61.37 1tii s ILE 49 Cb -0.12 -3.66 0.14 0.00 0.01 0.00 0.00 42.46 38.83 1tii s ILE 49 CO 0.11 0.37 1.09 -1.20 0.00 0.00 0.00 174.94 175.31 1tii n SER 50 N 3.67 0.12 -3.88 3.58 7.64 -1.24 -4.70 113.62 118.81 1tii n SER 50 Ca -0.11 0.40 -0.10 0.00 1.01 0.00 0.00 58.87 60.08 1tii n SER 50 Cb 0.52 -1.46 -0.08 0.00 -1.01 0.00 0.00 64.21 62.18 1tii n SER 50 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1tii s ARG 51 N -4.56 0.70 -0.22 1.43 1.70 -1.26 -4.85 118.95 111.89 1tii s ARG 51 Ca 0.66 -0.78 -0.21 0.00 -0.47 0.00 0.00 55.73 54.94 1tii s ARG 51 Cb -0.23 0.28 0.06 0.00 -0.57 0.00 0.00 34.95 34.49 1tii s ARG 51 CO 0.59 -0.20 0.60 0.00 -1.08 0.00 0.00 175.30 175.21 1tii s ALA 52 N -2.96 -1.47 -0.08 7.88 0.00 -1.26 -5.02 121.76 118.84 1tii s ALA 52 Ca -0.02 1.67 0.13 0.00 0.00 0.00 0.00 51.96 53.74 1tii s ALA 52 Cb 0.01 -0.96 -0.23 0.00 0.00 0.00 0.00 23.12 21.93 1tii s ALA 52 CO -0.06 -0.28 0.54 1.17 0.00 0.00 0.00 175.76 177.12 1tii n LYS 53 N 2.73 0.65 -3.83 0.00 4.81 -1.26 -3.93 118.16 117.32 1tii n LYS 53 Ca -0.14 0.24 -0.29 0.00 -0.87 0.00 0.00 58.31 57.25 1tii n LYS 53 Cb 0.56 -1.74 -0.04 0.00 0.02 0.00 0.00 35.03 33.83 1tii n LYS 53 CO 0.00 0.00 0.00 0.16 1.17 0.00 0.00 177.40 178.73 1tii s ASP 54 N -6.02 6.39 0.37 3.14 1.47 -1.26 -4.72 116.67 116.04 1tii s ASP 54 Ca -0.06 0.34 -0.27 0.00 1.18 0.00 0.00 52.55 53.73 1tii s ASP 54 Cb 0.08 -1.99 -0.10 0.00 -0.34 0.00 0.00 42.92 40.57 1tii s ASP 54 CO 0.82 0.08 1.32 -0.47 0.68 0.00 0.00 175.17 177.60 1tii s TYR 55 N -1.66 2.90 -0.51 2.11 5.04 -1.26 -1.81 117.35 122.15 1tii s TYR 55 Ca 0.37 1.39 0.24 0.00 -2.44 0.00 0.00 57.07 56.63 1tii s TYR 55 Cb -0.12 -3.70 0.21 0.00 0.35 0.00 0.00 41.96 38.70 1tii s TYR 55 CO 0.28 -2.06 1.22 -1.00 -1.34 0.00 0.00 175.55 172.64 1tii h PRO 56 N 2.99 0.00 -0.06 4.97 0.13 -2.01 -3.47 132.00 134.55 1tii h PRO 56 Ca -0.49 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.65 1tii h PRO 56 Cb 1.24 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.36 1tii h PRO 56 CO 0.64 0.00 0.13 -0.44 -0.23 0.00 0.00 178.00 178.10 1tii h ASP 57 N 0.00 0.00 0.27 1.44 3.32 -1.82 -0.51 116.42 119.12 1tii h ASP 57 Ca 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 1tii h ASP 57 Cb 0.83 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.37 1tii h ASP 57 CO 0.00 0.00 -0.15 -0.55 -1.72 0.00 0.00 179.24 176.82 1tii h ASN 58 N 0.00 0.00 0.00 6.45 -1.07 -1.48 -1.18 115.58 118.31 1tii h ASN 58 Ca 0.03 0.00 -0.00 0.00 0.07 0.00 0.00 56.30 56.40 1tii h ASN 58 Cb 0.30 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.55 1tii h ASN 58 CO -0.00 0.15 -0.00 0.58 0.07 0.00 0.00 177.43 178.23 1tii h VAL 59 N 0.00 1.66 -0.90 6.14 2.07 -1.38 -2.87 116.25 120.98 1tii h VAL 59 Ca -0.00 -2.02 0.01 0.00 0.82 0.00 0.00 66.70 65.51 1tii h VAL 59 Cb 0.32 3.02 -0.04 0.00 -1.52 0.00 0.00 31.29 33.07 1tii h VAL 59 CO 0.02 0.52 0.58 0.24 0.02 0.00 0.00 177.57 178.95 1tii h MET 60 N -0.87 1.19 -0.19 1.57 2.86 -1.46 -1.61 114.93 116.41 1tii h MET 60 Ca -0.00 -0.08 -0.17 0.00 -2.06 0.00 0.00 59.70 57.40 1tii h MET 60 Cb 0.85 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 32.25 1tii h MET 60 CO 0.00 0.79 -0.56 1.79 1.06 0.00 0.00 176.91 180.00 1tii h THR 61 N 1.22 1.32 -0.75 2.22 1.35 -1.34 -0.04 112.91 116.88 1tii h THR 61 Ca 0.33 -1.80 0.02 0.00 -0.55 0.00 0.00 66.41 64.41 1tii h THR 61 Cb -0.12 1.77 -0.04 0.00 -1.73 0.00 0.00 68.15 68.02 1tii h THR 61 CO -0.07 0.56 0.48 0.00 -0.25 0.00 0.00 175.52 176.25 1tii h ALA 62 N 0.93 0.97 -0.18 6.62 0.00 -1.21 -0.65 119.26 125.74 1tii h ALA 62 Ca 0.01 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 1tii h ALA 62 Cb 1.11 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 1tii h ALA 62 CO 0.11 0.31 -0.41 0.93 0.00 0.00 0.00 179.25 180.18 1tii h GLU 63 N 0.96 0.42 -0.86 0.00 4.39 -1.07 -2.34 114.58 116.09 1tii h GLU 63 Ca 0.29 -0.21 0.04 0.00 0.34 0.00 0.00 59.36 59.82 1tii h GLU 63 Cb -0.04 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.56 1tii h GLU 63 CO -0.09 0.76 0.56 1.98 -1.16 0.00 0.00 179.01 181.07 1tii h MET 64 N 0.35 1.00 -0.23 2.33 4.05 0.40 0.28 114.93 123.10 1tii h MET 64 Ca 0.03 -0.06 -0.08 0.00 -0.28 0.00 0.00 59.70 59.31 1tii h MET 64 Cb 0.88 -0.23 -0.00 0.00 -0.80 0.00 0.00 31.60 31.45 1tii h MET 64 CO 0.07 0.66 -0.18 0.00 0.23 0.00 0.00 176.91 177.69 1tii h ARG 65 N 1.03 0.53 -0.59 0.39 3.08 -0.84 -1.68 114.38 116.30 1tii h ARG 65 Ca 0.35 -0.26 -0.04 0.00 0.07 0.00 0.00 59.98 60.10 1tii h ARG 65 Cb 0.09 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 30.11 1tii h ARG 65 CO -0.11 0.84 0.22 0.87 -1.07 0.00 0.00 179.97 180.72 1tii h LYS 66 N 0.24 0.89 -0.74 0.04 1.57 -1.00 0.12 116.57 117.69 1tii h LYS 66 Ca 0.04 -0.17 -0.02 0.00 -1.87 0.00 0.00 60.65 58.63 1tii h LYS 66 Cb 0.72 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.85 1tii h LYS 66 CO 0.05 0.77 0.38 0.82 -0.57 0.00 0.00 179.45 180.90 1tii h ILE 67 N 0.82 1.23 -0.09 1.86 2.04 -0.43 0.16 117.51 123.10 1tii h ILE 67 Ca 0.20 -0.63 -0.01 0.00 1.00 0.00 0.00 64.86 65.41 1tii h ILE 67 Cb 0.22 0.29 -0.00 0.00 -0.74 0.00 0.00 36.82 36.59 1tii h ILE 67 CO -0.01 0.27 -0.00 0.00 0.00 0.00 0.00 178.15 178.41 1tii h ALA 68 N 1.19 0.12 -0.56 1.87 0.00 -0.91 -2.04 119.26 118.93 1tii h ALA 68 Ca 0.26 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 1tii h ALA 68 Cb 0.09 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1tii h ALA 68 CO -0.04 -0.20 -0.01 1.98 0.00 0.00 0.00 179.25 180.99 1tii h MET 69 N -0.12 0.97 -0.09 0.00 1.85 -0.62 -2.40 114.93 114.51 1tii h MET 69 Ca 0.03 -0.30 -0.05 0.00 -0.61 0.00 0.00 59.70 58.77 1tii h MET 69 Cb 0.35 -0.09 -0.01 0.00 0.43 0.00 0.00 31.60 32.28 1tii h MET 69 CO 0.00 0.96 -0.16 0.00 -0.40 0.00 0.00 176.91 177.31 1tii h ALA 70 N 1.09 1.55 -0.37 0.39 0.00 -0.66 -1.26 119.26 120.00 1tii h ALA 70 Ca 0.16 -0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.72 1tii h ALA 70 Cb 0.54 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1tii h ALA 70 CO 0.03 0.33 -0.33 0.00 0.00 0.00 0.00 179.25 179.27 1tii h ALA 71 N 1.69 0.71 -0.21 0.00 0.00 -0.95 -0.13 119.26 120.38 1tii h ALA 71 Ca 0.03 -0.43 -0.11 0.00 0.00 0.00 0.00 54.91 54.40 1tii h ALA 71 Cb 0.38 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 1tii h ALA 71 CO 0.02 0.66 -0.32 0.28 0.00 0.00 0.00 179.25 179.90 1tii h VAL 72 N 0.70 1.33 -0.49 0.00 2.07 -1.07 0.54 116.25 119.33 1tii h VAL 72 Ca 0.07 -1.53 -0.06 0.00 0.82 0.00 0.00 66.70 66.00 1tii h VAL 72 Cb 0.89 1.82 -0.02 0.00 -1.52 0.00 0.00 31.29 32.45 1tii h VAL 72 CO 0.08 0.47 0.07 -0.07 0.02 0.00 0.00 177.57 178.14 1tii h LEU 73 N 0.26 0.72 0.00 2.57 3.38 -1.20 -3.34 115.31 117.70 1tii h LEU 73 Ca 0.02 -0.14 -0.22 0.00 0.09 0.00 0.00 57.88 57.63 1tii h LEU 73 Cb 0.90 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 41.42 1tii h LEU 73 CO 0.07 0.74 -2.20 -1.54 0.09 0.00 0.00 178.44 175.61 1tii n SER 74 N -4.26 0.15 0.00 -0.43 3.41 -0.07 -5.00 113.62 107.43 1tii n SER 74 Ca 0.03 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.64 1tii n SER 74 Cb 0.25 1.38 0.00 0.00 -0.26 0.00 0.00 64.21 65.58 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 1.59 0.73 3.77 5.00 0.00 0.18 -5.04 105.19 111.42 1tii n GLY 75 Ca -0.21 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.41 4.27 0.65 1.61 -1.94 -1.22 -4.97 119.30 117.29 1tii s MET 76 Ca 0.00 1.61 -0.11 0.00 -1.71 0.00 0.00 55.69 55.48 1tii s MET 76 Cb 0.00 -2.71 -0.02 0.00 2.01 0.00 0.00 34.83 34.11 1tii s MET 76 CO 0.00 -0.07 1.04 1.03 -0.01 0.00 0.00 175.02 177.01 1tii s ARG 77 N -2.22 3.36 0.09 2.03 1.81 -1.26 -4.65 118.95 118.10 1tii s ARG 77 Ca 0.54 0.78 0.01 0.00 -1.72 0.00 0.00 55.73 55.35 1tii s ARG 77 Cb -0.25 -2.05 -0.04 0.00 -0.45 0.00 0.00 34.95 32.16 1tii s ARG 77 CO 0.32 -0.75 -0.05 0.14 -0.68 0.00 0.00 175.30 174.27 1tii s VAL 78 N -3.16 0.54 -0.06 3.52 -7.23 -0.69 -2.09 120.40 111.24 1tii s VAL 78 Ca 0.56 -1.90 0.05 0.00 -1.81 0.00 0.00 61.98 58.88 1tii s VAL 78 Cb -0.12 -1.68 -0.01 0.00 0.56 0.00 0.00 36.38 35.14 1tii s VAL 78 CO 0.54 -0.87 -0.23 0.20 -0.31 0.00 0.00 175.10 174.43 1tii s ASN 79 N -3.02 2.86 0.24 4.85 0.01 -0.36 -0.99 114.94 118.54 1tii s ASN 79 Ca 0.12 -0.48 0.09 0.00 -0.71 0.00 0.00 52.86 51.87 1tii s ASN 79 Cb 0.06 -0.88 -0.05 0.00 0.41 0.00 0.00 41.25 40.79 1tii s ASN 79 CO -0.05 0.21 -0.15 -0.04 -1.51 0.00 0.00 177.10 175.55 1tii s MET 80 N -0.03 1.49 -0.35 -0.60 -1.94 0.12 -0.37 119.30 117.63 1tii s MET 80 Ca -0.06 -1.68 0.02 0.00 -1.71 0.00 0.00 55.69 52.25 1tii s MET 80 Cb -0.14 -1.37 0.11 0.00 2.01 0.00 0.00 34.83 35.44 1tii s MET 80 CO 0.04 0.22 0.10 0.00 -0.01 0.00 0.00 175.02 175.37 1tii s ALA 82 N 1.11 2.46 0.08 0.00 0.00 -0.54 -0.14 121.76 124.73 1tii s ALA 82 Ca 0.11 -1.00 -0.30 0.00 0.00 0.00 0.00 51.96 50.77 1tii s ALA 82 Cb -0.19 -0.88 -0.05 0.00 0.00 0.00 0.00 23.12 22.00 1tii s ALA 82 CO -0.15 0.46 0.99 0.45 0.00 0.00 0.00 175.76 177.52 1tii s SER 83 N -0.38 7.41 0.02 0.00 0.15 0.98 -1.36 113.70 120.52 1tii s SER 83 Ca 0.03 1.79 0.28 0.00 0.70 0.00 0.00 55.95 58.75 1tii s SER 83 Cb -0.12 -2.58 0.98 0.00 -1.71 0.00 0.00 66.02 62.58 1tii s SER 83 CO 0.02 -0.16 1.76 -2.65 1.20 0.00 0.00 173.24 173.41 1tii n PRO 84 N 3.16 0.04 0.04 5.44 -0.02 -1.26 -2.68 135.00 139.71 1tii n PRO 84 Ca 0.04 0.02 -0.08 0.00 -2.02 0.00 0.00 63.50 61.46 1tii n PRO 84 Cb 0.49 -1.54 -0.05 0.00 -0.02 0.00 0.00 33.50 32.38 1tii n PRO 84 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1tii h ALA 85 N 2.93 -0.75 -2.45 3.55 0.00 -1.95 -3.44 119.26 117.15 1tii h ALA 85 Ca 0.00 -0.05 -0.46 0.00 0.00 0.00 0.00 54.91 54.40 1tii h ALA 85 Cb 0.53 0.72 0.12 0.00 0.00 0.00 0.00 17.79 19.16 1tii h ALA 85 CO 0.00 -0.83 0.39 -1.12 0.00 0.00 0.00 179.25 177.69 1tii s SER 86 N -3.64 3.96 -0.15 0.00 0.01 -1.26 -5.06 113.70 107.57 1tii s SER 86 Ca -0.08 0.68 -0.04 0.00 1.31 0.00 0.00 55.95 57.81 1tii s SER 86 Cb 0.03 -1.07 0.07 0.00 0.21 0.00 0.00 66.02 65.26 1tii s SER 86 CO 0.32 -2.24 0.25 -0.55 0.41 0.00 0.00 173.24 171.43 1tii s SER 87 N -4.56 0.57 0.71 2.44 0.15 -1.26 -3.59 113.70 108.15 1tii s SER 87 Ca 0.65 0.40 -0.15 0.00 0.70 0.00 0.00 55.95 57.55 1tii s SER 87 Cb -0.10 0.64 0.03 0.00 -1.71 0.00 0.00 66.02 64.88 1tii s SER 87 CO 0.51 -0.26 1.17 -2.16 1.20 0.00 0.00 173.24 173.70 1tii s PRO 88 N 2.40 2.35 0.57 5.44 0.04 -1.26 -5.11 135.00 139.43 1tii s PRO 88 Ca 0.03 1.62 -0.20 0.00 0.04 0.00 0.00 61.00 62.49 1tii s PRO 88 Cb -0.13 -1.87 -0.05 0.00 0.04 0.00 0.00 34.50 32.49 1tii s PRO 88 CO -0.09 -1.64 1.11 0.09 0.04 0.00 0.00 177.00 176.51 1tii n ASN 89 N -2.63 1.48 -4.76 6.66 5.03 -1.24 -4.37 115.26 115.43 1tii n ASN 89 Ca 0.12 0.88 -0.36 0.00 0.87 0.00 0.00 54.58 56.09 1tii n ASN 89 Cb 0.51 -1.45 -0.07 0.00 -1.02 0.00 0.00 39.78 37.75 1tii n ASN 89 CO 0.00 0.00 0.00 -0.69 -1.83 0.00 0.00 177.26 174.74 1tii s VAL 90 N -1.41 5.34 -0.30 2.41 1.01 -1.09 0.29 120.40 126.64 1tii s VAL 90 Ca 0.74 0.43 -0.26 0.00 0.00 0.00 0.00 61.98 62.88 1tii s VAL 90 Cb -0.43 -3.56 0.01 0.00 0.00 0.00 0.00 36.38 32.40 1tii s VAL 90 CO 0.48 0.46 0.94 -0.63 0.00 0.00 0.00 175.10 176.35 1tii s ILE 91 N 0.03 4.66 -0.10 2.22 1.01 -0.48 -0.02 121.20 128.54 1tii s ILE 91 Ca 0.15 1.51 0.21 0.00 0.00 0.00 0.00 60.65 62.52 1tii s ILE 91 Cb -0.13 -4.28 -0.26 0.00 0.01 0.00 0.00 42.46 37.81 1tii s ILE 91 CO 0.03 -0.34 0.53 0.79 0.00 0.00 0.00 174.94 175.95 1tii n TRP 92 N 6.50 0.23 -3.61 3.97 8.01 0.81 -3.69 117.44 129.66 1tii n TRP 92 Ca 0.08 0.07 -0.16 0.00 -1.31 0.00 0.00 57.50 56.18 1tii n TRP 92 Cb 0.47 -0.70 -0.07 0.00 -2.01 0.00 0.00 31.31 29.00 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 -3.28 -1.51 -0.06 6.99 0.00 -1.12 -4.99 121.76 117.79 1tii s ALA 93 Ca -0.07 1.24 -0.05 0.00 0.00 0.00 0.00 51.96 53.08 1tii s ALA 93 Cb 0.12 -0.26 0.02 0.00 0.00 0.00 0.00 23.12 23.00 1tii s ALA 93 CO 0.87 -0.33 0.15 -1.50 0.00 0.00 0.00 175.76 174.96 1tii s ILE 94 N -0.81 -0.01 -0.19 0.00 2.07 -1.26 -1.01 121.20 119.99 1tii s ILE 94 Ca -0.09 0.04 0.01 0.00 -1.41 0.00 0.00 60.65 59.20 1tii s ILE 94 Cb -0.02 -0.23 0.03 0.00 0.13 0.00 0.00 42.46 42.37 1tii s ILE 94 CO 0.06 0.01 -0.15 -0.70 -1.91 0.00 0.00 174.94 172.26 1tii s GLU 95 N 0.31 2.49 -0.17 3.50 2.12 0.51 -4.97 118.70 122.50 1tii s GLU 95 Ca -0.02 -0.84 -0.22 0.00 0.36 0.00 0.00 54.97 54.25 1tii s GLU 95 Cb -0.03 -2.47 -0.02 0.00 0.26 0.00 0.00 34.13 31.87 1tii s GLU 95 CO -0.01 -0.32 0.69 -1.17 -0.54 0.00 0.00 175.26 173.91 1tii s LEU 96 N 1.34 4.18 -0.13 2.70 2.96 -1.26 -1.23 118.68 127.24 1tii s LEU 96 Ca 0.02 0.98 0.01 0.00 -0.22 0.00 0.00 54.13 54.92 1tii s LEU 96 Cb -0.15 -3.01 -0.01 0.00 0.50 0.00 0.00 46.19 43.52 1tii s LEU 96 CO -0.10 -0.28 -0.15 -1.83 -1.32 0.00 0.00 176.35 172.67 1tii s GLU 97 N 1.76 3.30 0.00 1.98 -1.05 -0.89 -5.03 118.70 118.78 1tii s GLU 97 Ca 0.33 -0.73 0.21 0.00 -0.15 0.00 0.00 54.97 54.63 1tii s GLU 97 Cb -0.16 -2.59 1.27 0.00 -0.44 0.00 0.00 34.13 32.21 1tii s GLU 97 CO 0.12 0.16 1.65 0.00 0.95 0.00 0.00 175.26 178.14