#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iiy n GLY 2 N 0.00 1.87 2.04 -0.72 0.00 -1.25 -4.61 105.19 102.53 1iiy n GLY 2 Ca 0.00 -0.57 -0.01 0.00 0.00 0.00 0.00 46.02 45.43 1iiy n GLY 2 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1iiy n LYS 3 N 9.99 -0.10 0.29 1.61 4.81 -1.09 -4.65 118.16 129.02 1iiy n LYS 3 Ca 0.00 0.48 0.10 0.00 -0.87 0.00 0.00 58.31 58.02 1iiy n LYS 3 Cb 0.00 -3.98 0.45 0.00 0.02 0.00 0.00 35.03 31.52 1iiy n LYS 3 CO 0.00 0.00 0.00 0.27 1.17 0.00 0.00 177.40 178.84 1iiy h PHE 4 N 0.00 0.00 0.00 5.64 -0.00 -1.85 0.37 116.94 121.10 1iiy h PHE 4 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.95 1iiy h PHE 4 Cb 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 36.04 1iiy h PHE 4 CO 0.04 0.00 0.00 -1.13 -0.00 0.00 0.00 178.31 177.22 1iiy n SER 5 N -2.80 0.47 0.17 -0.68 3.41 -1.26 -1.92 113.62 111.01 1iiy n SER 5 Ca 0.01 0.61 0.03 0.00 -0.26 0.00 0.00 58.87 59.27 1iiy n SER 5 Cb 0.72 -0.71 0.30 0.00 -0.26 0.00 0.00 64.21 64.25 1iiy n SER 5 CO 0.00 0.00 0.00 -0.61 -0.16 0.00 0.00 175.04 174.27 1iiy h GLN 6 N 0.00 0.00 0.00 4.33 4.15 -0.65 -3.27 115.11 119.67 1iiy h GLN 6 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 1iiy h GLN 6 Cb 0.33 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.02 1iiy h GLN 6 CO 0.00 0.44 -0.15 0.25 -1.93 0.00 0.00 178.83 177.44 1iiy n THR 7 N -3.67 1.21 -4.22 2.39 -2.24 -1.03 -5.05 114.28 101.68 1iiy n THR 7 Ca -0.01 -1.45 -0.18 0.00 -2.27 0.00 0.00 64.05 60.15 1iiy n THR 7 Cb 0.53 0.06 -0.11 0.00 -2.10 0.00 0.00 70.33 68.70 1iiy n THR 7 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1iiy s TYR 9 N -1.98 0.77 -1.46 0.00 1.13 -0.88 -4.76 117.35 110.17 1iiy s TYR 9 Ca 0.06 -1.05 -0.07 0.00 -1.41 0.00 0.00 57.07 54.60 1iiy s TYR 9 Cb -0.06 -0.10 0.03 0.00 -1.10 0.00 0.00 41.96 40.74 1iiy s TYR 9 CO 0.02 -0.93 0.61 0.09 -2.51 0.00 0.00 175.55 172.84 1iiy n ASN 10 N -0.61 -5.33 -4.77 -0.18 3.02 -1.26 -3.23 115.26 102.91 1iiy n ASN 10 Ca 0.00 -0.35 -0.38 0.00 -0.03 0.00 0.00 54.58 53.82 1iiy n ASN 10 Cb 0.63 -4.32 -0.01 0.00 -0.61 0.00 0.00 39.78 35.47 1iiy n ASN 10 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1iiy s SER 11 N -2.76 6.24 0.04 6.41 0.01 -1.26 -4.56 113.70 117.82 1iiy s SER 11 Ca 0.36 2.48 -0.07 0.00 1.31 0.00 0.00 55.95 60.03 1iiy s SER 11 Cb -0.17 -2.62 -0.00 0.00 0.21 0.00 0.00 66.02 63.43 1iiy s SER 11 CO 0.45 -0.88 0.13 0.00 0.41 0.00 0.00 173.24 173.35 1iiy s ALA 12 N -1.38 -0.19 -0.03 1.44 0.00 -0.28 -5.01 121.76 116.31 1iiy s ALA 12 Ca 0.60 -0.42 0.02 0.00 0.00 0.00 0.00 51.96 52.15 1iiy s ALA 12 Cb -0.34 0.25 0.01 0.00 0.00 0.00 0.00 23.12 23.04 1iiy s ALA 12 CO 0.42 -0.33 -0.06 0.42 0.00 0.00 0.00 175.76 176.22 1iiy s ILE 13 N -2.50 0.57 -0.17 0.00 1.01 -1.26 -1.56 121.20 117.29 1iiy s ILE 13 Ca -0.06 -0.22 -0.03 0.00 0.00 0.00 0.00 60.65 60.34 1iiy s ILE 13 Cb -0.02 -0.54 0.05 0.00 0.01 0.00 0.00 42.46 41.97 1iiy s ILE 13 CO -0.04 0.20 0.04 -1.58 0.00 0.00 0.00 174.94 173.56 1iiy s GLN 14 N 0.41 0.53 7.62 2.79 0.74 -1.02 -4.70 119.66 126.03 1iiy s GLN 14 Ca -0.05 -0.26 0.00 0.00 0.05 0.00 0.00 55.36 55.10 1iiy s GLN 14 Cb -0.09 -1.85 0.00 0.00 1.10 0.00 0.00 33.01 32.17 1iiy s GLN 14 CO 0.00 -0.58 0.00 0.41 -0.55 0.00 0.00 175.29 174.57 1iiy n GLY 15 N 5.11 2.98 0.48 2.59 0.00 -1.26 -2.04 105.19 113.04 1iiy n GLY 15 Ca -0.08 -0.12 0.05 0.00 0.00 0.00 0.00 46.02 45.87 1iiy n GLY 15 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1iiy n SER 16 N 9.37 2.26 -4.65 1.61 3.41 -1.26 -4.73 113.62 119.63 1iiy n SER 16 Ca 0.00 -1.67 -0.39 0.00 -0.26 0.00 0.00 58.87 56.55 1iiy n SER 16 Cb 0.00 -0.09 -0.07 0.00 -0.26 0.00 0.00 64.21 63.79 1iiy n SER 16 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1iiy s VAL 17 N -0.91 5.13 -0.16 -3.33 1.01 -0.87 -2.64 120.40 118.64 1iiy s VAL 17 Ca 0.16 0.85 -0.16 0.00 0.00 0.00 0.00 61.98 62.83 1iiy s VAL 17 Cb 0.09 -3.80 -0.04 0.00 0.00 0.00 0.00 36.38 32.63 1iiy s VAL 17 CO 0.13 0.18 0.39 -0.22 0.00 0.00 0.00 175.10 175.58 1iiy s LEU 18 N 1.70 4.22 -0.06 3.92 2.96 -1.13 -2.42 118.68 127.87 1iiy s LEU 18 Ca 0.22 0.60 0.02 0.00 -0.22 0.00 0.00 54.13 54.76 1iiy s LEU 18 Cb -0.15 -2.52 0.01 0.00 0.50 0.00 0.00 46.19 44.03 1iiy s LEU 18 CO 0.09 0.01 -0.13 -0.89 -1.32 0.00 0.00 176.35 174.11 1iiy s THR 19 N 0.81 1.18 0.09 3.68 2.01 -0.60 -2.64 115.64 120.18 1iiy s THR 19 Ca 0.20 -0.51 -0.22 0.00 0.31 0.00 0.00 61.69 61.47 1iiy s THR 19 Cb -0.14 -1.07 0.06 0.00 0.01 0.00 0.00 72.50 71.35 1iiy s THR 19 CO 0.07 0.36 0.53 -0.55 -0.69 0.00 0.00 174.62 174.35 1iiy s SER 20 N 0.59 -0.46 -0.25 3.53 0.15 -1.15 -1.13 113.70 114.98 1iiy s SER 20 Ca -0.14 0.06 -0.12 0.00 0.70 0.00 0.00 55.95 56.45 1iiy s SER 20 Cb -0.15 0.53 -0.05 0.00 -1.71 0.00 0.00 66.02 64.64 1iiy s SER 20 CO 0.04 -0.82 0.25 -0.89 1.20 0.00 0.00 173.24 173.02 1iiy s THR 21 N -3.05 5.28 0.19 6.45 2.01 -1.20 -3.06 115.64 122.27 1iiy s THR 21 Ca -0.02 0.34 0.11 0.00 0.31 0.00 0.00 61.69 62.43 1iiy s THR 21 Cb -0.00 -3.58 -0.04 0.00 0.01 0.00 0.00 72.50 68.88 1iiy s THR 21 CO -0.07 0.27 -0.24 0.00 -0.69 0.00 0.00 174.62 173.89 1iiy s GLU 23 N -2.64 4.44 0.50 0.00 -1.05 -1.02 0.18 118.70 119.12 1iiy s GLU 23 Ca 0.20 1.04 -0.15 0.00 -0.15 0.00 0.00 54.97 55.92 1iiy s GLU 23 Cb -0.08 -3.12 -0.07 0.00 -0.44 0.00 0.00 34.13 30.41 1iiy s GLU 23 CO 0.10 0.51 0.95 1.03 0.95 0.00 0.00 175.26 178.80 1iiy s ARG 24 N -1.44 3.90 0.25 -4.83 0.52 -0.28 -3.10 118.95 113.98 1iiy s ARG 24 Ca 0.38 0.86 -0.06 0.00 -0.52 0.00 0.00 55.73 56.38 1iiy s ARG 24 Cb -0.21 -2.18 0.26 0.00 0.52 0.00 0.00 34.95 33.34 1iiy s ARG 24 CO 0.24 -0.24 1.92 1.15 0.02 0.00 0.00 175.30 178.39 1iiy h THR 25 N 0.88 1.26 -0.35 0.02 2.02 -1.90 -1.58 112.91 113.26 1iiy h THR 25 Ca -0.47 -0.48 -0.14 0.00 0.77 0.00 0.00 66.41 66.09 1iiy h THR 25 Cb 1.19 -0.21 -0.08 0.00 -1.74 0.00 0.00 68.15 67.30 1iiy h THR 25 CO 0.62 0.25 0.18 -3.20 0.37 0.00 0.00 175.52 173.74 1iiy n ASN 26 N -4.38 3.19 -0.48 4.18 5.15 -1.26 -5.00 115.26 116.67 1iiy n ASN 26 Ca 0.12 -2.57 0.03 0.00 -0.60 0.00 0.00 54.58 51.56 1iiy n ASN 26 Cb 0.02 -0.62 -0.02 0.00 -0.53 0.00 0.00 39.78 38.63 1iiy n ASN 26 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1iiy n GLY 27 N -0.03 -3.01 0.00 8.20 0.00 -0.60 -5.09 105.19 104.67 1iiy n GLY 27 Ca 0.20 -1.25 0.00 0.00 0.00 0.00 0.00 46.02 44.97 1iiy n GLY 27 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1iiy n GLY 28 N -2.39 2.33 3.45 -0.02 0.00 -1.26 -4.50 105.19 102.80 1iiy n GLY 28 Ca -0.02 -1.94 -0.30 0.00 0.00 0.00 0.00 46.02 43.76 1iiy n GLY 28 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1iiy s TYR 29 N -2.84 2.53 0.06 1.61 2.02 -1.26 -1.12 117.35 118.34 1iiy s TYR 29 Ca 0.00 -0.27 0.07 0.00 -0.37 0.00 0.00 57.07 56.49 1iiy s TYR 29 Cb 0.00 -1.43 -0.03 0.00 -0.40 0.00 0.00 41.96 40.10 1iiy s TYR 29 CO 0.00 0.26 -0.18 1.21 -1.57 0.00 0.00 175.55 175.27 1iiy s ASN 30 N -1.55 2.20 -0.10 2.29 2.47 0.13 -4.89 114.94 115.49 1iiy s ASN 30 Ca 0.15 -0.55 0.04 0.00 0.42 0.00 0.00 52.86 52.91 1iiy s ASN 30 Cb -0.10 -0.15 -0.00 0.00 -1.45 0.00 0.00 41.25 39.55 1iiy s ASN 30 CO 0.06 0.08 -0.24 -0.89 -3.72 0.00 0.00 177.10 172.39 1iiy s THR 31 N -0.94 2.08 0.21 -5.21 2.01 -1.26 -0.22 115.64 112.31 1iiy s THR 31 Ca 0.05 -1.01 -0.13 0.00 0.31 0.00 0.00 61.69 60.91 1iiy s THR 31 Cb -0.09 -1.79 0.00 0.00 0.01 0.00 0.00 72.50 70.63 1iiy s THR 31 CO 0.02 0.56 0.43 -0.94 -0.69 0.00 0.00 174.62 174.00 1iiy s SER 32 N 0.33 -0.09 0.02 3.53 1.04 -1.17 -5.03 113.70 112.33 1iiy s SER 32 Ca -0.19 -0.82 0.01 0.00 0.48 0.00 0.00 55.95 55.43 1iiy s SER 32 Cb -0.18 0.54 -0.02 0.00 0.10 0.00 0.00 66.02 66.46 1iiy s SER 32 CO 0.09 -1.05 -0.04 -0.44 0.98 0.00 0.00 173.24 172.77 1iiy s SER 33 N -2.97 0.44 -0.04 7.02 0.01 -1.26 -2.92 113.70 113.98 1iiy s SER 33 Ca 0.18 -0.47 -0.04 0.00 1.31 0.00 0.00 55.95 56.94 1iiy s SER 33 Cb 0.00 0.07 0.01 0.00 0.21 0.00 0.00 66.02 66.31 1iiy s SER 33 CO 0.04 -0.23 0.10 -0.51 0.41 0.00 0.00 173.24 173.05 1iiy s ILE 34 N -1.28 0.00 -0.32 1.44 2.07 -1.08 -5.00 121.20 117.03 1iiy s ILE 34 Ca -0.12 -0.02 -0.28 0.00 -1.41 0.00 0.00 60.65 58.82 1iiy s ILE 34 Cb -0.09 -0.15 0.01 0.00 0.13 0.00 0.00 42.46 42.36 1iiy s ILE 34 CO -0.00 -0.01 1.02 -0.62 -1.91 0.00 0.00 174.94 173.41 1iiy s ASP 35 N 0.01 6.88 0.00 4.50 -1.08 -1.26 -2.82 116.67 122.89 1iiy s ASP 35 Ca -0.00 0.96 0.31 0.00 -0.52 0.00 0.00 52.55 53.30 1iiy s ASP 35 Cb -0.01 -2.51 1.71 0.00 -1.46 0.00 0.00 42.92 40.65 1iiy s ASP 35 CO 0.00 -0.83 2.14 0.18 0.52 0.00 0.00 175.17 177.18 1iiy n LEU 36 N 6.73 0.00 -0.29 -1.34 4.77 -1.08 -3.67 117.00 122.13 1iiy n LEU 36 Ca 0.10 0.15 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 1iiy n LEU 36 Cb 0.47 -0.15 0.20 0.00 -2.33 0.00 0.00 43.42 41.62 1iiy n LEU 36 CO 0.57 -0.00 1.26 -1.13 -1.33 0.00 0.00 177.39 176.77 1iiy h ASN 37 N 0.00 0.97 0.00 -1.43 -0.73 -1.90 -1.25 115.58 111.24 1iiy h ASN 37 Ca 0.00 -0.02 0.00 0.00 1.87 0.00 0.00 56.30 58.15 1iiy h ASN 37 Cb 0.15 -0.24 0.00 0.00 0.27 0.00 0.00 38.32 38.50 1iiy h ASN 37 CO 0.00 0.69 0.00 -1.54 -0.37 0.00 0.00 177.43 176.21 1iiy n SER 38 N -4.42 0.00 0.00 1.15 3.41 -1.24 -3.51 113.62 109.01 1iiy n SER 38 Ca 0.10 -0.86 0.00 0.00 -0.26 0.00 0.00 58.87 57.85 1iiy n SER 38 Cb 0.05 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 1iiy n SER 38 CO 0.00 0.00 0.00 1.33 -0.16 0.00 0.00 175.04 176.21 1iiy n VAL 39 N -0.81 0.00 -4.81 -3.33 0.24 -0.53 -3.88 118.33 105.21 1iiy n VAL 39 Ca 0.09 -0.10 -0.33 0.00 -2.04 0.00 0.00 64.34 61.96 1iiy n VAL 39 Cb 0.04 1.39 -0.14 0.00 -1.47 0.00 0.00 33.84 33.67 1iiy n VAL 39 CO 0.00 0.00 0.00 -0.63 -2.14 0.00 0.00 176.83 174.06 1iiy s ILE 40 N -0.10 3.06 0.20 1.34 1.01 -0.85 0.23 121.20 126.09 1iiy s ILE 40 Ca 0.00 -0.68 0.10 0.00 0.00 0.00 0.00 60.65 60.07 1iiy s ILE 40 Cb 0.00 -2.26 -0.04 0.00 0.01 0.00 0.00 42.46 40.17 1iiy s ILE 40 CO 0.00 0.55 -0.21 -0.70 0.00 0.00 0.00 174.94 174.58 1iiy s GLU 41 N -0.02 1.44 -0.30 2.79 2.12 0.23 -3.46 118.70 121.50 1iiy s GLU 41 Ca -0.03 -1.52 -0.10 0.00 0.36 0.00 0.00 54.97 53.67 1iiy s GLU 41 Cb -0.14 -1.60 -0.03 0.00 0.26 0.00 0.00 34.13 32.62 1iiy s GLU 41 CO 0.04 0.33 0.17 1.21 -0.54 0.00 0.00 175.26 176.47 1iiy s ASN 42 N -2.83 5.76 -0.46 -1.70 3.04 -1.26 0.71 114.94 118.19 1iiy s ASN 42 Ca 0.20 -0.26 -0.04 0.00 0.04 0.00 0.00 52.86 52.80 1iiy s ASN 42 Cb -0.06 -2.06 0.12 0.00 -1.54 0.00 0.00 41.25 37.71 1iiy s ASN 42 CO 0.09 -0.12 0.28 -0.69 -3.04 0.00 0.00 177.10 173.62 1iiy s VAL 43 N 1.69 3.56 -1.64 -5.21 1.01 0.20 -4.74 120.40 115.27 1iiy s VAL 43 Ca 0.06 -2.16 -0.17 0.00 0.00 0.00 0.00 61.98 59.71 1iiy s VAL 43 Cb -0.16 -3.40 0.14 0.00 0.00 0.00 0.00 36.38 32.95 1iiy s VAL 43 CO 0.08 -0.74 0.83 0.47 0.00 0.00 0.00 175.10 175.74 1iiy n ASP 44 N 4.46 -3.78 0.00 3.32 8.00 -1.26 -2.18 116.55 125.12 1iiy n ASP 44 Ca -0.01 -0.92 0.00 0.00 0.71 0.00 0.00 54.79 54.57 1iiy n ASP 44 Cb 0.41 -3.06 0.00 0.00 -0.02 0.00 0.00 41.12 38.44 1iiy n ASP 44 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1iiy n GLY 45 N -1.45 2.10 3.30 0.44 0.00 -1.25 -4.59 105.19 103.74 1iiy n GLY 45 Ca 0.07 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.80 1iiy n GLY 45 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1iiy s SER 46 N -1.83 2.90 0.00 1.61 0.15 -0.93 -4.69 113.70 110.92 1iiy s SER 46 Ca 0.00 -0.54 -0.30 0.00 0.70 0.00 0.00 55.95 55.81 1iiy s SER 46 Cb 0.00 -0.27 -0.03 0.00 -1.71 0.00 0.00 66.02 64.01 1iiy s SER 46 CO 0.00 0.24 0.99 -0.76 1.20 0.00 0.00 173.24 174.91 1iiy s LEU 47 N -1.09 4.37 0.24 3.45 1.43 -1.26 0.60 118.68 126.42 1iiy s LEU 47 Ca 0.10 1.68 0.08 0.00 -1.03 0.00 0.00 54.13 54.96 1iiy s LEU 47 Cb -0.09 -3.57 -0.05 0.00 0.03 0.00 0.00 46.19 42.50 1iiy s LEU 47 CO 0.01 -0.27 -0.12 -0.54 0.23 0.00 0.00 176.35 175.66 1iiy s LYS 48 N 1.02 1.45 -1.24 1.70 -0.14 0.22 -4.83 119.74 117.92 1iiy s LYS 48 Ca 0.52 -1.68 -0.20 0.00 -1.36 0.00 0.00 55.97 53.26 1iiy s LYS 48 Cb -0.22 -1.21 0.01 0.00 -1.68 0.00 0.00 37.83 34.74 1iiy s LYS 48 CO 0.28 0.15 1.79 -1.58 -0.76 0.00 0.00 175.35 175.24 1iiy s TRP 49 N -2.93 2.47 -0.28 3.18 0.52 -1.26 -0.25 118.94 120.39 1iiy s TRP 49 Ca 0.26 -0.85 -0.24 0.00 0.02 0.00 0.00 56.10 55.29 1iiy s TRP 49 Cb 0.00 -4.49 0.11 0.00 -1.15 0.00 0.00 33.47 27.94 1iiy s TRP 49 CO 0.09 -1.62 0.94 -1.14 0.02 0.00 0.00 176.95 175.24 1iiy s GLN 50 N 5.07 0.59 0.46 4.98 0.74 0.63 -4.88 119.66 127.26 1iiy s GLN 50 Ca 0.59 0.72 -0.24 0.00 0.05 0.00 0.00 55.36 56.48 1iiy s GLN 50 Cb 0.02 0.28 -0.07 0.00 1.10 0.00 0.00 33.01 34.34 1iiy s GLN 50 CO 0.08 -0.07 1.31 -1.25 -0.55 0.00 0.00 175.29 174.81 1iiy s PRO 51 N 0.35 3.67 0.00 1.67 0.04 -1.25 0.74 135.00 140.21 1iiy s PRO 51 Ca 0.01 2.15 0.00 0.00 0.04 0.00 0.00 61.00 63.20 1iiy s PRO 51 Cb -0.05 -2.54 0.00 0.00 0.04 0.00 0.00 34.50 31.95 1iiy s PRO 51 CO -0.05 -0.74 0.00 0.45 0.04 0.00 0.00 177.00 176.70 1iiy n SER 52 N -0.34 0.00 -3.32 6.66 2.88 -1.24 -4.75 113.62 113.51 1iiy n SER 52 Ca 0.06 0.00 -0.17 0.00 -1.33 0.00 0.00 58.87 57.43 1iiy n SER 52 Cb 0.44 0.00 0.07 0.00 -0.75 0.00 0.00 64.21 63.97 1iiy n SER 52 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1iiy n ASN 53 N 0.00 -6.35 -0.37 -3.46 3.02 -1.26 -4.88 115.26 101.96 1iiy n ASN 53 Ca 0.00 -0.75 -0.02 0.00 -0.03 0.00 0.00 54.58 53.78 1iiy n ASN 53 Cb 0.00 -4.94 0.11 0.00 -0.61 0.00 0.00 39.78 34.34 1iiy n ASN 53 CO 0.00 0.00 0.00 2.19 -2.62 0.00 0.00 177.26 176.83 1iiy h PHE 54 N -1.22 1.25 -0.03 3.10 -0.00 -1.81 -1.78 116.94 116.45 1iiy h PHE 54 Ca -0.62 0.03 0.01 0.00 -0.00 0.00 0.00 57.97 57.39 1iiy h PHE 54 Cb 1.32 -0.42 -0.00 0.00 -0.00 0.00 0.00 35.95 36.84 1iiy h PHE 54 CO 0.31 0.80 0.12 0.97 -0.00 0.00 0.00 178.31 180.50 1iiy h ILE 55 N 1.35 0.12 -0.11 0.88 6.09 -1.89 0.83 117.51 124.78 1iiy h ILE 55 Ca 0.36 0.00 -0.04 0.00 -1.37 0.00 0.00 64.86 63.82 1iiy h ILE 55 Cb -0.15 0.89 -0.01 0.00 0.47 0.00 0.00 36.82 38.02 1iiy h ILE 55 CO -0.08 0.00 -0.10 -0.08 -3.07 0.00 0.00 178.15 174.82 1iiy h GLU 56 N 0.00 0.17 -0.07 2.19 4.81 -1.67 -2.89 114.58 117.12 1iiy h GLU 56 Ca 0.01 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.21 1iiy h GLU 56 Cb 0.25 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.60 1iiy h GLU 56 CO -0.00 0.28 0.00 0.25 -0.73 0.00 0.00 179.01 178.81 1iiy n THR 57 N -4.33 1.83 -4.16 0.32 -2.24 0.22 -5.02 114.28 100.90 1iiy n THR 57 Ca -0.01 -1.98 -0.13 0.00 -2.27 0.00 0.00 64.05 59.66 1iiy n THR 57 Cb 0.23 -0.12 -0.11 0.00 -2.10 0.00 0.00 70.33 68.23 1iiy n THR 57 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1iiy s ARG 59 N -2.85 1.74 -1.41 0.00 1.70 -0.79 -4.75 118.95 112.59 1iiy s ARG 59 Ca 0.05 -1.95 -0.00 0.00 -0.47 0.00 0.00 55.73 53.35 1iiy s ARG 59 Cb -0.02 0.34 0.00 0.00 -0.57 0.00 0.00 34.95 34.70 1iiy s ARG 59 CO -0.01 -0.65 0.40 -1.71 -1.08 0.00 0.00 175.30 172.24 1iiy n ASN 60 N -1.44 -0.24 -4.72 -2.89 5.15 -1.26 -2.76 115.26 107.10 1iiy n ASN 60 Ca 0.06 -1.02 -0.42 0.00 -0.60 0.00 0.00 54.58 52.61 1iiy n ASN 60 Cb 0.62 -2.99 -0.03 0.00 -0.53 0.00 0.00 39.78 36.85 1iiy n ASN 60 CO 0.00 0.00 0.00 0.42 1.40 0.00 0.00 177.26 179.08 1iiy s THR 61 N -3.98 4.06 0.13 -0.44 -4.23 -1.26 -4.43 115.64 105.50 1iiy s THR 61 Ca 0.00 1.58 -0.11 0.00 -1.18 0.00 0.00 61.69 61.99 1iiy s THR 61 Cb -0.00 -4.01 0.00 0.00 1.34 0.00 0.00 72.50 69.83 1iiy s THR 61 CO 0.89 0.18 0.30 -1.58 -0.54 0.00 0.00 174.62 173.87 1iiy s GLN 62 N 0.51 1.06 -0.10 3.99 0.74 -0.73 -4.55 119.66 120.57 1iiy s GLN 62 Ca 0.54 -0.99 -0.24 0.00 0.05 0.00 0.00 55.36 54.72 1iiy s GLN 62 Cb -0.28 0.40 -0.03 0.00 1.10 0.00 0.00 33.01 34.19 1iiy s GLN 62 CO 0.31 -0.39 0.75 -1.17 -0.55 0.00 0.00 175.29 174.25 1iiy s LEU 63 N -2.89 4.26 -0.10 3.68 2.96 -1.26 -2.25 118.68 123.07 1iiy s LEU 63 Ca 0.10 1.19 0.04 0.00 -0.22 0.00 0.00 54.13 55.23 1iiy s LEU 63 Cb 0.03 -3.14 -0.00 0.00 0.50 0.00 0.00 46.19 43.58 1iiy s LEU 63 CO -0.06 -0.22 -0.24 0.00 -1.32 0.00 0.00 176.35 174.51 1iiy s ALA 64 N 1.31 2.19 0.00 5.97 0.00 0.12 -4.88 121.76 126.47 1iiy s ALA 64 Ca 0.38 -0.97 0.00 0.00 0.00 0.00 0.00 51.96 51.37 1iiy s ALA 64 Cb -0.17 -0.83 0.00 0.00 0.00 0.00 0.00 23.12 22.12 1iiy s ALA 64 CO 0.16 0.29 0.00 0.41 0.00 0.00 0.00 175.76 176.62 1iiy n GLY 65 N 3.53 0.56 0.14 0.00 0.00 -1.26 -1.72 105.19 106.43 1iiy n GLY 65 Ca -0.19 -0.77 -0.21 0.00 0.00 0.00 0.00 46.02 44.85 1iiy n GLY 65 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1iiy h SER 66 N 8.31 0.40 0.00 1.61 0.02 -2.03 -3.42 113.55 118.44 1iiy h SER 66 Ca 0.00 -0.89 0.00 0.00 -0.84 0.00 0.00 61.79 60.06 1iiy h SER 66 Cb 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.41 1iiy h SER 66 CO 0.00 1.79 0.00 -1.54 -1.14 0.00 0.00 176.83 175.94 1iiy n SER 67 N -3.46 0.61 -4.88 3.07 3.41 -1.26 -4.95 113.62 106.17 1iiy n SER 67 Ca -0.30 -1.29 -0.37 0.00 -0.26 0.00 0.00 58.87 56.65 1iiy n SER 67 Cb 1.05 0.00 -0.06 0.00 -0.26 0.00 0.00 64.21 64.94 1iiy n SER 67 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 1iiy s GLU 68 N -0.29 3.50 -0.23 4.33 2.02 -0.70 -1.60 118.70 125.72 1iiy s GLU 68 Ca 0.00 -0.07 -0.05 0.00 0.02 0.00 0.00 54.97 54.87 1iiy s GLU 68 Cb 0.00 -3.19 -0.02 0.00 0.10 0.00 0.00 34.13 31.02 1iiy s GLU 68 CO 0.00 0.77 0.01 -1.17 0.02 0.00 0.00 175.26 174.88 1iiy s LEU 69 N -1.05 3.13 -0.08 1.80 2.96 -0.98 0.11 118.68 124.57 1iiy s LEU 69 Ca 0.16 -0.31 -0.02 0.00 -0.22 0.00 0.00 54.13 53.74 1iiy s LEU 69 Cb -0.13 -1.82 -0.03 0.00 0.50 0.00 0.00 46.19 44.71 1iiy s LEU 69 CO 0.05 -0.03 0.03 0.00 -1.32 0.00 0.00 176.35 175.09 1iiy s ALA 70 N 1.53 3.40 0.32 5.97 0.00 -0.96 -2.56 121.76 129.47 1iiy s ALA 70 Ca 0.06 -0.79 -0.14 0.00 0.00 0.00 0.00 51.96 51.09 1iiy s ALA 70 Cb -0.15 -1.56 0.02 0.00 0.00 0.00 0.00 23.12 21.44 1iiy s ALA 70 CO -0.00 0.60 0.65 0.00 0.00 0.00 0.00 175.76 177.01 1iiy s ALA 71 N -0.94 -0.45 -0.09 0.00 0.00 -0.66 -1.78 121.76 117.85 1iiy s ALA 71 Ca 0.14 -0.83 0.04 0.00 0.00 0.00 0.00 51.96 51.31 1iiy s ALA 71 Cb -0.11 0.89 -0.01 0.00 0.00 0.00 0.00 23.12 23.89 1iiy s ALA 71 CO 0.04 -0.93 -0.21 -1.21 0.00 0.00 0.00 175.76 173.44 1iiy s GLU 72 N -3.17 2.93 0.05 0.00 2.02 -1.11 -1.04 118.70 118.37 1iiy s GLU 72 Ca 0.19 -0.83 0.04 0.00 0.02 0.00 0.00 54.97 54.39 1iiy s GLU 72 Cb -0.03 -2.34 -0.02 0.00 0.10 0.00 0.00 34.13 31.83 1iiy s GLU 72 CO 0.12 0.29 -0.11 0.00 0.02 0.00 0.00 175.26 175.57 1iiy s LYS 74 N -1.42 4.48 0.64 0.00 1.02 -0.99 -2.46 119.74 121.01 1iiy s LYS 74 Ca -0.03 1.83 -0.01 0.00 0.02 0.00 0.00 55.97 57.78 1iiy s LYS 74 Cb -0.09 -3.28 0.08 0.00 -0.52 0.00 0.00 37.83 34.02 1iiy s LYS 74 CO 0.01 -0.13 0.90 0.95 -0.92 0.00 0.00 175.35 176.16 1iiy s THR 75 N 0.32 2.40 0.63 2.17 -4.23 -0.68 -3.87 115.64 112.39 1iiy s THR 75 Ca 0.55 -0.58 0.36 0.00 -1.18 0.00 0.00 61.69 60.83 1iiy s THR 75 Cb -0.31 -2.81 0.39 0.00 1.34 0.00 0.00 72.50 71.10 1iiy s THR 75 CO 0.34 0.00 2.24 0.03 -0.54 0.00 0.00 174.62 176.69 1iiy h ARG 76 N -0.27 0.00 -0.15 3.99 3.08 -1.91 0.79 114.38 119.91 1iiy h ARG 76 Ca -0.40 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.65 1iiy h ARG 76 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.34 1iiy h ARG 76 CO 0.48 0.00 0.00 0.00 -1.07 0.00 0.00 179.97 179.38 1iiy n ALA 77 N -2.17 2.48 -2.85 0.04 0.00 -1.26 -4.87 120.51 111.87 1iiy n ALA 77 Ca -0.02 -0.25 -0.17 0.00 0.00 0.00 0.00 53.44 53.00 1iiy n ALA 77 Cb 0.16 -0.99 0.03 0.00 0.00 0.00 0.00 19.45 18.65 1iiy n ALA 77 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1iiy n GLN 78 N -0.09 -3.82 -5.18 0.00 1.13 0.27 -5.02 117.38 104.67 1iiy n GLN 78 Ca 0.05 0.68 -0.31 0.00 -1.94 0.00 0.00 57.00 55.48 1iiy n GLN 78 Cb 0.12 -5.07 -0.16 0.00 0.11 0.00 0.00 30.24 25.24 1iiy n GLN 78 CO 0.00 0.00 0.00 -1.14 -1.44 0.00 0.00 177.06 174.48 1iiy s GLN 79 N -5.44 2.00 -0.17 -1.09 0.74 -1.26 -4.87 119.66 109.58 1iiy s GLN 79 Ca 0.24 -0.98 -0.23 0.00 0.05 0.00 0.00 55.36 54.44 1iiy s GLN 79 Cb -0.11 -2.01 -0.02 0.00 1.10 0.00 0.00 33.01 31.97 1iiy s GLN 79 CO 0.30 0.54 0.71 -0.06 -0.55 0.00 0.00 175.29 176.23 1iiy s PHE 80 N -0.67 3.42 0.24 1.67 0.08 -1.26 -1.69 117.98 119.77 1iiy s PHE 80 Ca 0.10 1.08 0.08 0.00 0.12 0.00 0.00 56.93 58.32 1iiy s PHE 80 Cb -0.10 -2.87 -0.05 0.00 -0.57 0.00 0.00 43.02 39.43 1iiy s PHE 80 CO -0.00 -0.16 -0.12 0.14 -0.10 0.00 0.00 175.22 174.98 1iiy s VAL 81 N 1.85 1.77 0.09 -0.44 -7.23 -1.03 -4.88 120.40 110.52 1iiy s VAL 81 Ca 0.33 -2.20 -0.31 0.00 -1.81 0.00 0.00 61.98 57.99 1iiy s VAL 81 Cb -0.16 -2.20 -0.07 0.00 0.56 0.00 0.00 36.38 34.51 1iiy s VAL 81 CO 0.12 -0.48 1.27 -0.55 -0.31 0.00 0.00 175.10 175.15 1iiy s SER 82 N -3.38 6.98 0.09 4.85 0.15 -1.26 -2.42 113.70 118.71 1iiy s SER 82 Ca 0.25 2.14 0.02 0.00 0.70 0.00 0.00 55.95 59.07 1iiy s SER 82 Cb 0.00 -2.58 -0.04 0.00 -1.71 0.00 0.00 66.02 61.69 1iiy s SER 82 CO 0.09 -0.54 -0.07 0.28 1.20 0.00 0.00 173.24 174.20 1iiy s THR 83 N 1.04 0.72 0.14 6.45 -1.32 -0.20 -4.94 115.64 117.53 1iiy s THR 83 Ca 0.61 -1.74 -0.18 0.00 -1.21 0.00 0.00 61.69 59.16 1iiy s THR 83 Cb -0.32 -1.45 0.05 0.00 -1.51 0.00 0.00 72.50 69.26 1iiy s THR 83 CO 0.30 -0.73 0.47 -1.59 -2.21 0.00 0.00 174.62 170.85 1iiy s LYS 84 N -3.27 1.15 -0.03 7.08 -2.85 -1.26 -1.65 119.74 118.91 1iiy s LYS 84 Ca 0.07 -0.64 -0.13 0.00 -1.00 0.00 0.00 55.97 54.27 1iiy s LYS 84 Cb 0.01 0.51 0.02 0.00 -2.06 0.00 0.00 37.83 36.31 1iiy s LYS 84 CO -0.03 -0.47 0.29 -1.50 0.10 0.00 0.00 175.35 173.74 1iiy s ILE 85 N -3.79 0.05 -0.40 3.79 2.07 -1.06 -4.65 121.20 117.22 1iiy s ILE 85 Ca 0.03 -0.41 -0.23 0.00 -1.41 0.00 0.00 60.65 58.62 1iiy s ILE 85 Cb 0.01 -0.56 0.02 0.00 0.13 0.00 0.00 42.46 42.05 1iiy s ILE 85 CO -0.12 -0.23 0.79 0.21 -1.91 0.00 0.00 174.94 173.68 1iiy s ASN 86 N -1.06 6.50 0.55 4.50 3.84 -1.26 -2.33 114.94 125.69 1iiy s ASN 86 Ca -0.11 0.19 0.33 0.00 0.21 0.00 0.00 52.86 53.48 1iiy s ASN 86 Cb -0.05 -2.39 1.51 0.00 -0.55 0.00 0.00 41.25 39.76 1iiy s ASN 86 CO 0.03 -0.80 2.05 -0.07 -2.79 0.00 0.00 177.10 175.52 1iiy h LEU 87 N 9.89 0.00 -0.66 3.21 3.38 -1.67 -2.83 115.31 126.63 1iiy h LEU 87 Ca -0.25 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.72 1iiy h LEU 87 Cb 1.09 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.84 1iiy h LEU 87 CO 0.93 0.06 0.00 0.47 0.09 0.00 0.00 178.44 179.99 1iiy n ASP 88 N -3.24 0.52 -0.30 -0.43 8.00 -1.26 -2.25 116.55 117.60 1iiy n ASP 88 Ca -0.01 0.64 -0.05 0.00 0.71 0.00 0.00 54.79 56.09 1iiy n ASP 88 Cb 0.27 -0.75 0.08 0.00 -0.02 0.00 0.00 41.12 40.70 1iiy n ASP 88 CO 0.00 0.00 0.00 0.44 -0.39 0.00 0.00 177.20 177.25 1iiy h ASP 89 N 0.00 1.11 0.00 -2.24 3.32 -1.75 -2.90 116.42 113.95 1iiy h ASP 89 Ca 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 57.03 56.90 1iiy h ASP 89 Cb 0.28 -0.29 0.00 0.00 0.22 0.00 0.00 39.33 39.54 1iiy h ASP 89 CO 0.00 0.96 0.00 1.41 -1.72 0.00 0.00 179.24 179.89 1iiy n HIS 90 N -4.29 0.00 -2.80 4.55 8.25 -1.22 -4.26 115.22 115.45 1iiy n HIS 90 Ca 0.08 0.00 -0.43 0.00 -0.26 0.00 0.00 57.72 57.11 1iiy n HIS 90 Cb 0.17 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.24 1iiy n HIS 90 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1iiy s ILE 91 N -0.06 4.46 0.39 1.59 -1.09 -0.95 -1.89 121.20 123.64 1iiy s ILE 91 Ca 0.00 0.80 0.08 0.00 -2.23 0.00 0.00 60.65 59.29 1iiy s ILE 91 Cb 0.00 -4.44 -0.07 0.00 -1.58 0.00 0.00 42.46 36.37 1iiy s ILE 91 CO 0.00 -0.83 0.02 0.00 -1.23 0.00 0.00 174.94 172.89 1iiy s ALA 92 N 3.79 3.19 -0.31 9.38 0.00 -1.20 -2.79 121.76 133.82 1iiy s ALA 92 Ca 0.38 -2.21 -0.05 0.00 0.00 0.00 0.00 51.96 50.08 1iiy s ALA 92 Cb -0.10 0.00 0.04 0.00 0.00 0.00 0.00 23.12 23.06 1iiy s ALA 92 CO 0.26 -0.07 0.06 1.21 0.00 0.00 0.00 175.76 177.22 1iiy s ASN 93 N -3.72 5.08 -0.34 0.00 2.47 -1.26 -2.40 114.94 114.77 1iiy s ASN 93 Ca 0.35 -1.10 -0.03 0.00 0.42 0.00 0.00 52.86 52.51 1iiy s ASN 93 Cb 0.07 -1.81 0.07 0.00 -1.45 0.00 0.00 41.25 38.13 1iiy s ASN 93 CO 0.18 -0.27 0.08 -0.63 -3.72 0.00 0.00 177.10 172.74 1iiy s ILE 94 N 1.36 3.19 -1.19 -5.21 -1.09 0.14 -4.63 121.20 113.79 1iiy s ILE 94 Ca -0.02 -1.55 -0.02 0.00 -2.23 0.00 0.00 60.65 56.83 1iiy s ILE 94 Cb -0.19 -2.94 0.00 0.00 -1.58 0.00 0.00 42.46 37.75 1iiy s ILE 94 CO 0.01 -0.29 0.28 -0.67 -1.23 0.00 0.00 174.94 173.04 1iiy n ASP 95 N 4.64 -4.75 0.00 3.58 -0.08 -1.26 -2.31 116.55 116.37 1iiy n ASP 95 Ca -0.10 -0.13 0.00 0.00 -1.51 0.00 0.00 54.79 53.05 1iiy n ASP 95 Cb 0.43 -3.71 0.00 0.00 2.34 0.00 0.00 41.12 40.18 1iiy n ASP 95 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1iiy n GLY 96 N -1.20 0.85 3.32 0.27 0.00 -1.18 -4.51 105.19 102.74 1iiy n GLY 96 Ca -0.12 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.59 1iiy n GLY 96 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1iiy s THR 97 N -3.36 2.27 0.17 2.61 2.01 -0.98 -4.57 115.64 113.80 1iiy s THR 97 Ca 0.00 -1.00 -0.27 0.00 0.31 0.00 0.00 61.69 60.72 1iiy s THR 97 Cb 0.00 -1.83 -0.08 0.00 0.01 0.00 0.00 72.50 70.60 1iiy s THR 97 CO 0.00 0.57 0.85 -0.76 -0.69 0.00 0.00 174.62 174.60 1iiy s LEU 98 N -0.38 4.59 -0.14 4.42 1.43 -1.26 -0.68 118.68 126.65 1iiy s LEU 98 Ca 0.03 1.75 -0.08 0.00 -1.03 0.00 0.00 54.13 54.80 1iiy s LEU 98 Cb -0.12 -3.43 0.05 0.00 0.03 0.00 0.00 46.19 42.72 1iiy s LEU 98 CO 0.02 0.14 0.34 -0.54 0.23 0.00 0.00 176.35 176.53 1iiy s LYS 99 N -0.89 0.31 0.31 1.70 1.02 -1.01 -4.93 119.74 116.25 1iiy s LYS 99 Ca 0.39 0.67 -0.29 0.00 0.02 0.00 0.00 55.97 56.76 1iiy s LYS 99 Cb -0.24 -0.06 -0.10 0.00 -0.52 0.00 0.00 37.83 36.91 1iiy s LYS 99 CO 0.28 -0.16 1.22 -0.47 -0.92 0.00 0.00 175.35 175.31 1iiy s TYR 100 N 1.30 3.27 0.00 3.18 6.14 -1.26 -3.25 117.35 126.73 1iiy s TYR 100 Ca -0.09 1.52 0.00 0.00 0.64 0.00 0.00 57.07 59.14 1iiy s TYR 100 Cb -0.09 -3.52 0.00 0.00 0.42 0.00 0.00 41.96 38.77 1iiy s TYR 100 CO -0.11 -1.33 0.00 -0.85 0.64 0.00 0.00 175.55 173.91