#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fey n SER 13 N 0.00 0.27 0.03 1.67 3.41 -1.26 -4.66 113.62 113.08 3fey n SER 13 Ca 0.00 -0.60 0.11 0.00 -0.26 0.00 0.00 58.87 58.12 3fey n SER 13 Cb 0.00 0.51 0.05 0.00 -0.26 0.00 0.00 64.21 64.51 3fey n SER 13 CO 0.00 0.00 0.00 -1.22 -0.16 0.00 0.00 175.04 173.66 3fey n TYR 14 N -0.51 0.29 -3.79 7.33 4.02 -1.26 -5.15 117.16 118.09 3fey n TYR 14 Ca 0.00 0.08 -0.29 0.00 -0.01 0.00 0.00 57.90 57.68 3fey n TYR 14 Cb 0.02 -0.45 -0.04 0.00 -0.02 0.00 0.00 39.34 38.85 3fey n TYR 14 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 176.86 175.93 3fey s VAL 15 N -3.18 5.26 -0.15 -0.72 1.01 -1.26 -4.54 120.40 116.82 3fey s VAL 15 Ca 0.04 -0.32 -0.17 0.00 0.00 0.00 0.00 61.98 61.54 3fey s VAL 15 Cb 0.14 -3.68 -0.14 0.00 0.00 0.00 0.00 36.38 32.70 3fey s VAL 15 CO 0.79 -0.02 0.29 -0.08 0.00 0.00 0.00 175.10 176.07 3fey h GLU 30 N 2.53 0.00 -0.17 2.72 4.57 -2.05 -3.49 114.58 118.68 3fey h GLU 30 Ca -0.47 0.00 0.05 0.00 -1.18 0.00 0.00 59.36 57.76 3fey h GLU 30 Cb 1.18 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.76 3fey h GLU 30 CO 0.71 0.60 0.13 1.49 -1.18 0.00 0.00 179.01 180.76 3fey h GLU 31 N -1.00 0.00 0.03 1.92 4.81 -2.06 -1.49 114.58 116.78 3fey h GLU 31 Ca -0.09 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.87 3fey h GLU 31 Cb 0.76 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 30.11 3fey h GLU 31 CO -0.05 0.00 -1.45 0.37 -0.73 0.00 0.00 179.01 177.14 3fey h GLN 32 N 0.00 0.06 0.00 1.92 5.75 -2.05 -3.00 115.11 117.79 3fey h GLN 32 Ca 0.08 -0.10 0.00 0.00 -0.15 0.00 0.00 58.65 58.48 3fey h GLN 32 Cb 0.35 0.04 0.00 0.00 1.07 0.00 0.00 27.48 28.94 3fey h GLN 32 CO -0.00 0.81 0.00 -1.91 -2.65 0.00 0.00 178.83 175.08 3fey n GLU 33 N -3.24 0.14 -0.09 1.69 2.13 -0.62 -1.56 120.64 119.10 3fey n GLU 33 Ca -0.12 0.48 -0.16 0.00 0.66 0.00 0.00 57.16 58.03 3fey n GLU 33 Cb 1.01 -1.84 -0.10 0.00 0.27 0.00 0.00 31.44 30.78 3fey n GLU 33 CO 0.00 0.00 0.00 0.87 -0.41 0.00 0.00 177.13 177.59 3fey h LYS 34 N 0.00 0.00 -0.21 5.31 1.57 -1.39 -3.32 116.57 118.53 3fey h LYS 34 Ca 0.00 0.00 0.06 0.00 -1.87 0.00 0.00 60.65 58.84 3fey h LYS 34 Cb 0.21 0.00 -0.06 0.00 0.08 0.00 0.00 32.23 32.46 3fey h LYS 34 CO 0.00 0.82 -0.21 -0.07 -0.57 0.00 0.00 179.45 179.42 3fey h LEU 35 N -1.00 -0.66 -1.50 2.94 3.38 -1.31 -1.94 115.31 115.21 3fey h LEU 35 Ca -0.17 0.12 0.12 0.00 0.09 0.00 0.00 57.88 58.04 3fey h LEU 35 Cb 1.02 0.32 -0.05 0.00 0.09 0.00 0.00 40.66 42.04 3fey h LEU 35 CO -0.10 -0.25 0.49 -0.07 0.09 0.00 0.00 178.44 178.60 3fey h LEU 36 N -0.22 0.48 0.00 1.67 3.38 -1.48 -0.49 115.31 118.64 3fey h LEU 36 Ca 0.13 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.12 3fey h LEU 36 Cb 0.41 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.08 3fey h LEU 36 CO -0.34 0.27 0.00 1.17 0.09 0.00 0.00 178.44 179.63 3fey n LYS 37 N -4.49 0.07 0.00 1.13 3.00 -0.74 -2.47 118.16 114.66 3fey n LYS 37 Ca 0.13 0.10 0.01 0.00 -0.00 0.00 0.00 58.31 58.55 3fey n LYS 37 Cb 0.43 -1.50 -0.02 0.00 0.00 0.00 0.00 35.03 33.94 3fey n LYS 37 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 3fey n LYS 38 N -1.46 5.74 -1.14 1.64 2.85 -0.63 -5.06 118.16 120.09 3fey n LYS 38 Ca 0.07 -0.03 -0.34 0.00 -1.05 0.00 0.00 58.31 56.95 3fey n LYS 38 Cb 0.25 -0.66 0.11 0.00 -0.65 0.00 0.00 35.03 34.08 3fey n LYS 38 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 177.40 177.80 3fey n SER 39 N -1.02 -0.03 0.00 -5.58 2.88 -0.29 -4.90 113.62 104.68 3fey n SER 39 Ca 0.01 0.56 0.00 0.00 -1.33 0.00 0.00 58.87 58.11 3fey n SER 39 Cb 0.05 -1.38 0.00 0.00 -0.75 0.00 0.00 64.21 62.13 3fey n SER 39 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3fey s THR 41 N -0.42 2.28 -0.06 0.00 -1.32 -1.26 -1.54 115.64 113.32 3fey s THR 41 Ca 0.00 -1.15 0.02 0.00 -1.21 0.00 0.00 61.69 59.35 3fey s THR 41 Cb 0.00 -1.85 -0.03 0.00 -1.51 0.00 0.00 72.50 69.11 3fey s THR 41 CO 0.00 0.50 -0.11 -0.76 -2.21 0.00 0.00 174.62 172.04 3fey s LEU 42 N -0.89 2.94 0.02 9.08 1.43 0.57 -1.83 118.68 130.01 3fey s LEU 42 Ca 0.11 -0.11 -0.23 0.00 -1.03 0.00 0.00 54.13 52.87 3fey s LEU 42 Cb -0.10 -1.62 -0.05 0.00 0.03 0.00 0.00 46.19 44.44 3fey s LEU 42 CO 0.01 0.35 0.70 -0.47 0.23 0.00 0.00 176.35 177.16 3fey s TYR 43 N -0.74 3.71 -0.14 0.29 5.04 -0.19 -0.96 117.35 124.36 3fey s TYR 43 Ca 0.11 1.36 0.01 0.00 -2.44 0.00 0.00 57.07 56.11 3fey s TYR 43 Cb -0.11 -2.74 0.02 0.00 0.35 0.00 0.00 41.96 39.48 3fey s TYR 43 CO 0.01 0.30 -0.16 0.08 -1.34 0.00 0.00 175.55 174.44 3fey s VAL 44 N -0.09 1.67 0.45 3.14 1.01 0.16 -1.39 120.40 125.35 3fey s VAL 44 Ca 0.35 -0.72 0.02 0.00 0.00 0.00 0.00 61.98 61.64 3fey s VAL 44 Cb -0.20 -1.54 -0.01 0.00 0.00 0.00 0.00 36.38 34.64 3fey s VAL 44 CO 0.21 0.48 0.08 0.61 0.00 0.00 0.00 175.10 176.47 3fey n GLY 45 N 4.52 3.40 2.48 4.51 0.00 -0.29 -0.65 105.19 119.16 3fey n GLY 45 Ca -0.18 -2.23 -0.07 0.00 0.00 0.00 0.00 46.02 43.54 3fey n GLY 45 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3fey n ASN 46 N -1.43 -4.65 -4.77 1.61 5.15 -1.14 -2.13 115.26 107.90 3fey n ASN 46 Ca -0.12 0.17 -0.39 0.00 -0.60 0.00 0.00 54.58 53.64 3fey n ASN 46 Cb 0.62 -2.75 -0.01 0.00 -0.53 0.00 0.00 39.78 37.10 3fey n ASN 46 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 3fey s LEU 47 N -1.55 4.19 0.44 1.20 1.43 -0.40 -4.63 118.68 119.36 3fey s LEU 47 Ca 0.00 2.45 -0.25 0.00 -1.03 0.00 0.00 54.13 55.31 3fey s LEU 47 Cb 0.00 -3.99 -0.09 0.00 0.03 0.00 0.00 46.19 42.13 3fey s LEU 47 CO 0.00 -0.76 1.20 -0.24 0.23 0.00 0.00 176.35 176.79 3fey n SER 48 N 0.06 2.17 0.32 2.29 2.88 -1.26 -4.38 113.62 115.69 3fey n SER 48 Ca 0.04 1.07 0.20 0.00 -1.33 0.00 0.00 58.87 58.84 3fey n SER 48 Cb 0.46 -1.47 1.06 0.00 -0.75 0.00 0.00 64.21 63.50 3fey n SER 48 CO 0.00 0.00 0.00 -0.26 -1.23 0.00 0.00 175.04 173.55 3fey h PHE 49 N 1.83 0.00 -0.01 0.66 -1.00 -1.94 -2.47 116.94 114.00 3fey h PHE 49 Ca -0.47 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.31 3fey h PHE 49 Cb 1.31 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.87 3fey h PHE 49 CO 0.46 0.01 -0.40 0.66 -1.61 0.00 0.00 178.31 177.44 3fey n TYR 50 N -3.33 0.00 -2.21 -0.55 4.02 -1.26 -4.69 117.16 109.14 3fey n TYR 50 Ca -0.03 0.00 -0.41 0.00 -0.01 0.00 0.00 57.90 57.45 3fey n TYR 50 Cb 0.11 -0.10 -0.03 0.00 -0.02 0.00 0.00 39.34 39.30 3fey n TYR 50 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 176.86 176.84 3fey s THR 51 N -2.60 3.21 0.27 -0.72 2.01 -0.93 -4.98 115.64 111.90 3fey s THR 51 Ca 0.20 0.98 0.07 0.00 0.31 0.00 0.00 61.69 63.25 3fey s THR 51 Cb 0.18 -3.63 -0.03 0.00 0.01 0.00 0.00 72.50 69.04 3fey s THR 51 CO 0.58 0.14 0.26 0.42 -0.69 0.00 0.00 174.62 175.34 3fey s THR 52 N 0.22 4.41 0.30 -0.82 -4.23 -1.26 -5.00 115.64 109.26 3fey s THR 52 Ca 0.58 -1.29 0.05 0.00 -1.18 0.00 0.00 61.69 59.84 3fey s THR 52 Cb -0.37 -3.45 0.29 0.00 1.34 0.00 0.00 72.50 70.31 3fey s THR 52 CO 0.37 -0.30 1.77 -0.08 -0.54 0.00 0.00 174.62 175.85 3fey h GLU 53 N 1.34 0.73 -0.85 3.99 4.81 -1.99 -1.57 114.58 121.04 3fey h GLU 53 Ca -0.48 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 58.67 3fey h GLU 53 Cb 1.24 -0.16 -0.04 0.00 0.63 0.00 0.00 28.75 30.42 3fey h GLU 53 CO 0.60 0.48 0.41 0.93 -0.73 0.00 0.00 179.01 180.70 3fey h GLU 54 N 0.75 1.21 -0.36 1.92 3.07 -1.99 -0.77 114.58 118.42 3fey h GLU 54 Ca 0.56 -0.17 -0.15 0.00 -0.50 0.00 0.00 59.36 59.10 3fey h GLU 54 Cb 0.85 -0.22 -0.01 0.00 -0.84 0.00 0.00 28.75 28.53 3fey h GLU 54 CO -0.38 0.93 -0.36 1.96 -1.40 0.00 0.00 179.01 179.76 3fey h GLN 55 N 1.20 0.83 -0.37 2.33 4.20 -1.71 -1.82 115.11 119.78 3fey h GLN 55 Ca 0.29 -0.42 -0.03 0.00 0.06 0.00 0.00 58.65 58.55 3fey h GLN 55 Cb 0.11 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.88 3fey h GLN 55 CO -0.04 1.06 0.11 0.82 -0.67 0.00 0.00 178.83 180.11 3fey h ILE 56 N 0.69 1.21 -0.58 2.54 1.08 -1.02 -0.54 117.51 120.89 3fey h ILE 56 Ca 0.06 -0.71 0.12 0.00 -0.39 0.00 0.00 64.86 63.95 3fey h ILE 56 Cb 0.92 0.98 -0.10 0.00 -3.07 0.00 0.00 36.82 35.55 3fey h ILE 56 CO 0.09 0.24 -0.01 1.88 -0.69 0.00 0.00 178.15 179.66 3fey h TYR 57 N 0.45 -0.06 -0.34 1.37 0.05 -0.94 0.31 116.97 117.82 3fey h TYR 57 Ca 0.12 0.04 -0.11 0.00 0.05 0.00 0.00 58.73 58.83 3fey h TYR 57 Cb 0.26 0.12 -0.01 0.00 1.01 0.00 0.00 36.73 38.12 3fey h TYR 57 CO 0.01 -0.16 -0.24 1.49 -1.05 0.00 0.00 178.16 178.21 3fey h GLU 58 N 0.11 0.76 0.19 4.88 4.57 -0.87 -1.56 114.58 122.65 3fey h GLU 58 Ca 0.30 -0.36 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 3fey h GLU 58 Cb 0.48 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.06 3fey h GLU 58 CO -0.51 0.98 -0.09 1.25 -1.18 0.00 0.00 179.01 179.47 3fey h LEU 59 N 0.53 -0.21 -1.51 1.64 5.85 -0.77 -3.30 115.31 117.53 3fey h LEU 59 Ca 0.07 -0.31 -0.02 0.00 0.84 0.00 0.00 57.88 58.46 3fey h LEU 59 Cb 0.80 0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.88 3fey h LEU 59 CO 0.06 0.26 -0.08 -0.26 -0.34 0.00 0.00 178.44 178.08 3fey h PHE 60 N -0.76 0.00 0.00 1.25 -1.00 -0.46 -1.56 116.94 114.42 3fey h PHE 60 Ca -0.03 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.75 3fey h PHE 60 Cb 0.51 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.07 3fey h PHE 60 CO 0.06 0.08 0.00 0.77 -1.61 0.00 0.00 178.31 177.62 3fey h SER 61 N 0.00 0.00 0.08 2.17 0.02 -1.36 -2.56 113.55 111.90 3fey h SER 61 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3fey h SER 61 Cb 0.53 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.07 3fey h SER 61 CO 0.01 0.00 0.00 0.29 -1.14 0.00 0.00 176.83 175.99 3fey n LYS 62 N -2.43 0.04 0.00 3.45 5.02 -0.59 -1.69 118.16 121.97 3fey n LYS 62 Ca 0.01 0.50 0.05 0.00 -2.02 0.00 0.00 58.31 56.85 3fey n LYS 62 Cb 0.21 -1.63 0.03 0.00 -0.02 0.00 0.00 35.03 33.61 3fey n LYS 62 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 3fey n SER 63 N -1.71 1.57 0.00 4.39 3.41 -0.96 -5.06 113.62 115.25 3fey n SER 63 Ca 0.00 -1.28 0.00 0.00 -0.26 0.00 0.00 58.87 57.33 3fey n SER 63 Cb 0.04 0.18 0.00 0.00 -0.26 0.00 0.00 64.21 64.16 3fey n SER 63 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3fey n GLY 64 N 0.67 0.21 3.71 5.00 0.00 -0.68 -4.50 105.19 109.59 3fey n GLY 64 Ca 0.05 -1.67 -0.41 0.00 0.00 0.00 0.00 46.02 43.99 3fey n GLY 64 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3fey s ASP 65 N -4.00 7.11 -0.12 1.61 1.11 -1.26 -4.29 116.67 116.82 3fey s ASP 65 Ca 0.00 1.34 -0.20 0.00 0.18 0.00 0.00 52.55 53.87 3fey s ASP 65 Cb 0.00 -2.47 -0.04 0.00 1.07 0.00 0.00 42.92 41.48 3fey s ASP 65 CO 0.00 -0.20 0.54 -0.63 1.18 0.00 0.00 175.17 176.06 3fey s ILE 66 N 1.06 5.14 -0.09 0.77 1.01 -1.26 -3.09 121.20 124.73 3fey s ILE 66 Ca 0.42 1.08 -0.24 0.00 0.00 0.00 0.00 60.65 61.92 3fey s ILE 66 Cb -0.19 -3.88 -0.29 0.00 0.01 0.00 0.00 42.46 38.12 3fey s ILE 66 CO 0.20 0.28 0.79 0.50 0.00 0.00 0.00 174.94 176.71 3fey h LYS 67 N 6.86 0.18 -2.00 2.79 3.64 -0.14 -3.47 116.57 124.41 3fey h LYS 67 Ca -0.40 -0.30 -0.04 0.00 -1.27 0.00 0.00 60.65 58.64 3fey h LYS 67 Cb 1.18 0.11 -0.19 0.00 -0.41 0.00 0.00 32.23 32.92 3fey h LYS 67 CO 0.76 1.14 0.23 0.21 -2.27 0.00 0.00 179.45 179.52 3fey s LYS 68 N -2.36 1.02 -0.02 1.90 2.20 -0.93 -5.01 119.74 116.54 3fey s LYS 68 Ca -0.17 0.21 0.04 0.00 -0.36 0.00 0.00 55.97 55.70 3fey s LYS 68 Cb 0.00 0.48 -0.01 0.00 -1.51 0.00 0.00 37.83 36.80 3fey s LYS 68 CO 0.76 -0.33 -0.15 0.42 -0.36 0.00 0.00 175.35 175.70 3fey s ILE 69 N -1.31 1.19 -0.14 5.43 1.01 -1.26 -0.59 121.20 125.52 3fey s ILE 69 Ca -0.09 -0.62 -0.01 0.00 0.00 0.00 0.00 60.65 59.93 3fey s ILE 69 Cb -0.00 -1.00 0.03 0.00 0.01 0.00 0.00 42.46 41.50 3fey s ILE 69 CO 0.08 0.34 -0.06 -0.63 0.00 0.00 0.00 174.94 174.68 3fey s ILE 70 N -0.17 1.01 0.16 2.92 1.01 -0.67 -4.98 121.20 120.48 3fey s ILE 70 Ca 0.02 -0.45 -0.25 0.00 0.00 0.00 0.00 60.65 59.97 3fey s ILE 70 Cb -0.08 -1.14 -0.08 0.00 0.01 0.00 0.00 42.46 41.18 3fey s ILE 70 CO 0.00 0.22 0.76 -0.04 0.00 0.00 0.00 174.94 175.88 3fey s MET 71 N 1.69 4.54 0.15 2.79 -1.94 -1.26 -1.50 119.30 123.77 3fey s MET 71 Ca 0.03 1.13 -0.30 0.00 -1.71 0.00 0.00 55.69 54.84 3fey s MET 71 Cb -0.14 -3.26 -0.07 0.00 2.01 0.00 0.00 34.83 33.37 3fey s MET 71 CO -0.08 0.57 1.02 0.20 -0.01 0.00 0.00 175.02 176.72 3fey s GLY 72 N -1.13 2.94 0.32 -0.03 0.00 0.73 -4.91 107.32 105.24 3fey s GLY 72 Ca 0.35 0.68 0.04 0.00 0.00 0.00 0.00 44.72 45.80 3fey s GLY 72 CO 0.26 1.52 0.03 1.08 0.00 0.00 0.00 173.10 176.00 3fey s LEU 73 N -0.23 2.27 0.04 0.66 1.02 0.24 -1.95 118.68 120.73 3fey s LEU 73 Ca 0.48 -1.34 -0.31 0.00 0.02 0.00 0.00 54.13 52.97 3fey s LEU 73 Cb -0.26 -0.45 -0.18 0.00 0.02 0.00 0.00 46.19 45.32 3fey s LEU 73 CO 0.32 -0.55 1.38 0.44 0.02 0.00 0.00 176.35 177.96 3fey h ASP 74 N 2.14 -0.85 0.00 2.29 3.45 -1.90 0.50 116.42 122.05 3fey h ASP 74 Ca -0.41 0.01 0.00 0.00 0.43 0.00 0.00 57.03 57.06 3fey h ASP 74 Cb 1.24 0.22 0.00 0.00 -0.56 0.00 0.00 39.33 40.23 3fey h ASP 74 CO 0.70 -0.53 0.00 0.35 -1.57 0.00 0.00 179.24 178.19 3fey n THR 79 N -5.47 0.00 -2.30 0.35 -2.24 -1.26 -4.36 114.28 99.00 3fey n THR 79 Ca -0.14 0.00 -0.41 0.00 -2.27 0.00 0.00 64.05 61.24 3fey n THR 79 Cb 0.41 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.61 3fey n THR 79 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3fey s ALA 80 N -0.01 3.46 -0.13 6.98 0.00 -1.26 -4.97 121.76 125.82 3fey s ALA 80 Ca 0.00 1.06 0.02 0.00 0.00 0.00 0.00 51.96 53.04 3fey s ALA 80 Cb 0.00 -3.42 -0.00 0.00 0.00 0.00 0.00 23.12 19.70 3fey s ALA 80 CO 0.00 -0.42 0.28 0.00 0.00 0.00 0.00 175.76 175.62 3fey n GLY 82 N 0.62 0.72 3.27 0.00 0.00 -1.26 -4.96 105.19 103.57 3fey n GLY 82 Ca 0.01 -0.04 -0.09 0.00 0.00 0.00 0.00 46.02 45.89 3fey n GLY 82 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3fey s PHE 83 N -2.00 0.22 0.28 1.61 -0.12 -1.26 -1.28 117.98 115.43 3fey s PHE 83 Ca 0.00 -0.62 -0.16 0.00 -0.05 0.00 0.00 56.93 56.11 3fey s PHE 83 Cb 0.00 -0.03 0.01 0.00 -0.63 0.00 0.00 43.02 42.37 3fey s PHE 83 CO 0.00 -0.62 0.61 0.00 -0.05 0.00 0.00 175.22 175.15 3fey s PHE 85 N -3.74 3.04 -0.09 0.00 0.40 -0.56 0.41 117.98 117.44 3fey s PHE 85 Ca 0.18 0.08 0.01 0.00 -0.60 0.00 0.00 56.93 56.59 3fey s PHE 85 Cb -0.03 -1.70 0.02 0.00 0.51 0.00 0.00 43.02 41.81 3fey s PHE 85 CO 0.09 0.42 -0.09 0.08 0.70 0.00 0.00 175.22 176.42 3fey s VAL 86 N -0.95 1.01 -0.18 -0.44 1.01 -0.14 -1.68 120.40 119.04 3fey s VAL 86 Ca 0.16 -0.34 -0.00 0.00 0.00 0.00 0.00 61.98 61.80 3fey s VAL 86 Cb -0.11 -0.99 0.01 0.00 0.00 0.00 0.00 36.38 35.28 3fey s VAL 86 CO 0.05 0.35 -0.16 -0.70 0.00 0.00 0.00 175.10 174.64 3fey s GLU 87 N 1.27 3.10 0.54 2.72 2.12 0.24 -0.32 118.70 128.37 3fey s GLU 87 Ca -0.03 -0.78 0.01 0.00 0.36 0.00 0.00 54.97 54.53 3fey s GLU 87 Cb -0.14 -2.66 0.03 0.00 0.26 0.00 0.00 34.13 31.62 3fey s GLU 87 CO -0.03 -0.18 0.77 0.71 -0.54 0.00 0.00 175.26 175.99 3fey s TYR 88 N 1.26 2.89 0.11 5.30 2.02 -0.59 0.56 117.35 128.90 3fey s TYR 88 Ca 0.04 0.01 0.04 0.00 -0.37 0.00 0.00 57.07 56.79 3fey s TYR 88 Cb -0.14 -2.72 -0.22 0.00 -0.40 0.00 0.00 41.96 38.48 3fey s TYR 88 CO -0.09 -0.84 1.25 1.88 -1.57 0.00 0.00 175.55 176.18 3fey h TYR 89 N 0.09 0.13 -3.34 2.71 0.05 -1.86 -3.42 116.97 111.34 3fey h TYR 89 Ca -0.42 -0.10 -0.43 0.00 0.05 0.00 0.00 58.73 57.83 3fey h TYR 89 Cb 1.29 -0.01 -0.17 0.00 1.01 0.00 0.00 36.73 38.86 3fey h TYR 89 CO 0.38 1.07 -0.75 -1.54 -1.05 0.00 0.00 178.16 176.27 3fey s SER 90 N -6.83 2.22 0.10 3.88 1.04 -1.26 -5.05 113.70 107.80 3fey s SER 90 Ca -0.00 -0.90 -0.15 0.00 0.48 0.00 0.00 55.95 55.38 3fey s SER 90 Cb 0.09 -0.09 -0.07 0.00 0.10 0.00 0.00 66.02 66.05 3fey s SER 90 CO 0.84 -0.16 1.47 -0.09 0.98 0.00 0.00 173.24 176.27 3fey h ARG 91 N 3.14 0.67 -0.76 4.02 2.43 -1.90 -3.09 114.38 118.88 3fey h ARG 91 Ca -0.39 -0.30 0.16 0.00 -0.81 0.00 0.00 59.98 58.64 3fey h ARG 91 Cb 1.20 -0.02 -0.14 0.00 -0.42 0.00 0.00 29.97 30.59 3fey h ARG 91 CO 0.55 0.89 -0.14 0.00 -1.51 0.00 0.00 179.97 179.76 3fey h ALA 92 N 0.76 0.58 -0.65 2.80 0.00 -1.97 0.22 119.26 121.00 3fey h ALA 92 Ca 0.07 0.29 -0.04 0.00 0.00 0.00 0.00 54.91 55.22 3fey h ALA 92 Cb 0.70 0.54 -0.03 0.00 0.00 0.00 0.00 17.79 19.00 3fey h ALA 92 CO 0.05 -0.42 0.23 -0.44 0.00 0.00 0.00 179.25 178.67 3fey h ASP 93 N 0.02 0.89 0.30 0.00 3.32 -1.77 -1.02 116.42 118.16 3fey h ASP 93 Ca 0.38 -0.14 -0.13 0.00 0.02 0.00 0.00 57.03 57.17 3fey h ASP 93 Cb 0.61 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 3fey h ASP 93 CO -0.76 0.81 -0.52 0.00 -1.72 0.00 0.00 179.24 177.06 3fey h ALA 94 N 1.31 0.96 -0.54 3.45 0.00 -0.99 -2.22 119.26 121.22 3fey h ALA 94 Ca 0.22 -0.49 -0.07 0.00 0.00 0.00 0.00 54.91 54.57 3fey h ALA 94 Cb 0.22 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 3fey h ALA 94 CO -0.01 0.67 0.08 0.93 0.00 0.00 0.00 179.25 180.91 3fey h GLU 95 N 0.20 0.90 -0.29 0.00 5.08 -0.19 -1.50 114.58 118.78 3fey h GLU 95 Ca 0.01 -0.25 -0.04 0.00 -1.00 0.00 0.00 59.36 58.08 3fey h GLU 95 Cb 0.98 -0.10 -0.02 0.00 0.50 0.00 0.00 28.75 30.11 3fey h GLU 95 CO 0.08 0.88 0.01 -0.91 -1.00 0.00 0.00 179.01 178.08 3fey h ASN 96 N 0.79 0.40 -0.42 1.42 2.35 -1.00 -0.00 115.58 119.11 3fey h ASN 96 Ca 0.16 -0.06 -0.14 0.00 -0.55 0.00 0.00 56.30 55.71 3fey h ASN 96 Cb 0.42 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.68 3fey h ASN 96 CO 0.01 0.45 -0.28 0.00 -1.65 0.00 0.00 177.43 175.96 3fey h ALA 97 N 1.61 0.60 -0.35 -0.83 0.00 -1.04 -0.07 119.26 119.18 3fey h ALA 97 Ca 0.09 -0.41 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 3fey h ALA 97 Cb 0.26 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 3fey h ALA 97 CO 0.01 0.63 0.21 0.52 0.00 0.00 0.00 179.25 180.61 3fey h MET 98 N 0.75 0.46 0.22 0.00 2.86 -0.77 0.45 114.93 118.91 3fey h MET 98 Ca 0.08 -0.03 -0.34 0.00 -2.06 0.00 0.00 59.70 57.35 3fey h MET 98 Cb 0.87 -0.10 0.03 0.00 0.06 0.00 0.00 31.60 32.45 3fey h MET 98 CO 0.08 0.33 -1.58 0.00 1.06 0.00 0.00 176.91 176.79 3fey h ARG 99 N 0.47 0.47 0.00 1.72 3.08 -0.71 -3.40 114.38 116.01 3fey h ARG 99 Ca 0.13 -0.81 0.00 0.00 0.07 0.00 0.00 59.98 59.37 3fey h ARG 99 Cb -0.02 0.30 0.00 0.00 0.08 0.00 0.00 29.97 30.33 3fey h ARG 99 CO -0.02 1.39 -0.81 0.66 -1.07 0.00 0.00 179.97 180.12 3fey n TYR 100 N -3.69 0.00 -0.09 3.04 4.01 -0.06 -4.79 117.16 115.59 3fey n TYR 100 Ca -0.20 0.00 -0.14 0.00 -0.16 0.00 0.00 57.90 57.40 3fey n TYR 100 Cb 1.08 -0.07 -0.08 0.00 -0.31 0.00 0.00 39.34 39.97 3fey n TYR 100 CO 0.00 0.00 0.00 -0.89 -0.46 0.00 0.00 176.86 175.51 3fey n ILE 101 N -1.44 1.03 -1.52 -0.72 5.41 -0.00 -4.75 119.36 117.36 3fey n ILE 101 Ca -0.00 -0.37 -0.55 0.00 1.00 0.00 0.00 62.75 62.83 3fey n ILE 101 Cb 0.11 -1.25 -0.06 0.00 -0.71 0.00 0.00 39.64 37.72 3fey n ILE 101 CO 0.00 0.00 0.00 -3.20 0.00 0.00 0.00 176.55 173.35 3fey n ASN 102 N -3.18 0.45 0.00 4.38 5.15 -0.31 -1.71 115.26 120.05 3fey n ASN 102 Ca -0.33 1.14 0.00 0.00 -0.60 0.00 0.00 54.58 54.80 3fey n ASN 102 Cb 0.82 -1.03 0.00 0.00 -0.53 0.00 0.00 39.78 39.04 3fey n ASN 102 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3fey n GLY 103 N 1.87 1.22 4.01 8.20 0.00 0.10 -4.92 105.19 115.67 3fey n GLY 103 Ca 0.19 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 46.00 3fey n GLY 103 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 3fey s THR 104 N -3.58 2.31 -0.19 2.61 -4.23 -0.69 -4.75 115.64 107.12 3fey s THR 104 Ca 0.00 -0.81 -0.00 0.00 -1.18 0.00 0.00 61.69 59.70 3fey s THR 104 Cb 0.00 -2.50 0.01 0.00 1.34 0.00 0.00 72.50 71.35 3fey s THR 104 CO 0.00 0.00 -0.15 -0.60 -0.54 0.00 0.00 174.62 173.33 3fey s ARG 105 N -4.81 3.11 -0.10 3.99 3.52 -1.26 -0.37 118.95 123.04 3fey s ARG 105 Ca 0.62 -0.77 0.02 0.00 -0.13 0.00 0.00 55.73 55.47 3fey s ARG 105 Cb -0.07 -2.69 0.01 0.00 -1.56 0.00 0.00 34.95 30.65 3fey s ARG 105 CO 0.40 -0.19 -0.15 -1.17 -0.81 0.00 0.00 175.30 173.38 3fey s LEU 106 N 1.30 1.74 -1.52 -0.88 2.96 -0.31 -4.68 118.68 117.30 3fey s LEU 106 Ca 0.04 -0.41 -0.13 0.00 -0.22 0.00 0.00 54.13 53.41 3fey s LEU 106 Cb -0.14 -1.06 0.08 0.00 0.50 0.00 0.00 46.19 45.58 3fey s LEU 106 CO -0.09 0.04 0.92 0.47 -1.32 0.00 0.00 176.35 176.36 3fey n ASP 107 N 4.01 -4.79 0.00 3.68 8.00 -1.26 -1.22 116.55 124.97 3fey n ASP 107 Ca -0.20 -0.72 0.00 0.00 0.71 0.00 0.00 54.79 54.58 3fey n ASP 107 Cb 0.52 -3.83 0.00 0.00 -0.02 0.00 0.00 41.12 37.78 3fey n ASP 107 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 3fey n ASP 108 N -2.76 -2.32 -4.58 -2.24 9.92 -1.26 -4.83 116.55 108.48 3fey n ASP 108 Ca 0.03 0.00 -0.34 0.00 -0.53 0.00 0.00 54.79 53.95 3fey n ASP 108 Cb 0.53 -1.61 -0.11 0.00 -0.64 0.00 0.00 41.12 39.29 3fey n ASP 108 CO 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 177.20 177.20 3fey s ARG 109 N -0.75 3.38 -0.17 -1.24 0.52 -0.35 -5.06 118.95 115.28 3fey s ARG 109 Ca 0.00 -0.47 -0.29 0.00 -0.52 0.00 0.00 55.73 54.45 3fey s ARG 109 Cb 0.00 -2.87 -0.03 0.00 0.52 0.00 0.00 34.95 32.58 3fey s ARG 109 CO 0.00 0.44 1.47 0.42 0.02 0.00 0.00 175.30 177.66 3fey s ILE 110 N -0.18 3.91 0.16 1.52 1.01 -1.26 -1.16 121.20 125.19 3fey s ILE 110 Ca 0.04 1.07 -0.30 0.00 0.00 0.00 0.00 60.65 61.46 3fey s ILE 110 Cb -0.13 -3.79 -0.08 0.00 0.01 0.00 0.00 42.46 38.48 3fey s ILE 110 CO 0.02 -0.21 1.20 -0.63 0.00 0.00 0.00 174.94 175.33 3fey s ILE 111 N 4.26 3.67 -0.25 2.92 1.01 0.51 -4.75 121.20 128.56 3fey s ILE 111 Ca 0.65 1.35 0.01 0.00 0.00 0.00 0.00 60.65 62.65 3fey s ILE 111 Cb -0.25 -3.86 0.07 0.00 0.01 0.00 0.00 42.46 38.43 3fey s ILE 111 CO 0.24 0.19 -0.02 -0.13 0.00 0.00 0.00 174.94 175.22 3fey s ARG 112 N 0.06 1.46 0.20 2.79 1.81 -0.91 0.02 118.95 124.39 3fey s ARG 112 Ca 0.54 -1.07 0.07 0.00 -1.72 0.00 0.00 55.73 53.56 3fey s ARG 112 Cb -0.32 -2.56 -0.04 0.00 -0.45 0.00 0.00 34.95 31.58 3fey s ARG 112 CO 0.35 -0.68 0.05 0.95 -0.68 0.00 0.00 175.30 175.29 3fey s THR 113 N 1.39 3.92 0.07 0.02 -4.23 -1.26 -1.13 115.64 114.41 3fey s THR 113 Ca -0.02 -1.45 -0.12 0.00 -1.18 0.00 0.00 61.69 58.92 3fey s THR 113 Cb -0.19 -3.02 0.01 0.00 1.34 0.00 0.00 72.50 70.65 3fey s THR 113 CO -0.09 -0.19 0.27 -1.81 -0.54 0.00 0.00 174.62 172.26 3fey s ASP 114 N -3.24 -0.05 0.38 3.99 1.11 -0.49 -4.99 116.67 113.39 3fey s ASP 114 Ca 0.30 -0.37 -0.28 0.00 0.18 0.00 0.00 52.55 52.38 3fey s ASP 114 Cb -0.09 0.36 -0.11 0.00 1.07 0.00 0.00 42.92 44.16 3fey s ASP 114 CO 0.21 -0.68 1.45 0.26 1.18 0.00 0.00 175.17 177.59 3fey s TRP 115 N -3.12 2.64 0.01 4.23 0.52 -1.26 -1.02 118.94 120.94 3fey s TRP 115 Ca -0.01 1.22 0.07 0.00 0.02 0.00 0.00 56.10 57.40 3fey s TRP 115 Cb 0.01 -3.96 -0.02 0.00 -1.15 0.00 0.00 33.47 28.35 3fey s TRP 115 CO -0.07 -2.81 -0.21 0.34 0.02 0.00 0.00 176.95 174.22 3fey s ASP 116 N -0.24 2.47 0.63 2.95 -1.08 -0.76 -4.67 116.67 115.97 3fey s ASP 116 Ca 0.53 -0.44 0.42 0.00 -0.52 0.00 0.00 52.55 52.54 3fey s ASP 116 Cb -0.45 -0.25 2.17 0.00 -1.46 0.00 0.00 42.92 42.93 3fey s ASP 116 CO 0.61 0.22 2.27 0.00 0.52 0.00 0.00 175.17 178.78 3fey h ALA 117 N 5.30 1.00 0.00 3.66 0.00 -1.92 -3.41 119.26 123.89 3fey h ALA 117 Ca -0.41 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.50 3fey h ALA 117 Cb 1.15 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3fey h ALA 117 CO 0.46 0.00 0.00 0.41 0.00 0.00 0.00 179.25 180.12 3fey n GLY 118 N -0.85 4.42 3.77 0.00 0.00 -1.26 -4.90 105.19 106.37 3fey n GLY 118 Ca -0.02 -1.35 -0.36 0.00 0.00 0.00 0.00 46.02 44.28 3fey n GLY 118 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3fey s PHE 119 N -2.02 2.67 0.04 1.61 5.36 -1.26 -5.06 117.98 119.32 3fey s PHE 119 Ca 0.00 1.52 0.02 0.00 -0.96 0.00 0.00 56.93 57.51 3fey s PHE 119 Cb 0.00 -3.41 -0.02 0.00 -0.34 0.00 0.00 43.02 39.25 3fey s PHE 119 CO 0.00 -1.79 -0.08 0.15 -1.46 0.00 0.00 175.22 172.04 3fey s LYS 120 N -3.01 0.53 0.08 10.12 -0.14 -1.26 -5.10 119.74 120.96 3fey s LYS 120 Ca 0.70 -0.70 -0.31 0.00 -1.36 0.00 0.00 55.97 54.30 3fey s LYS 120 Cb -0.29 -0.33 -0.09 0.00 -1.68 0.00 0.00 37.83 35.45 3fey s LYS 120 CO 0.33 0.06 1.69 -2.00 -0.76 0.00 0.00 175.35 174.68 3fey s GLU 121 N -1.41 4.18 0.00 1.68 2.56 -1.26 -1.42 118.70 123.04 3fey s GLU 121 Ca -0.08 2.39 0.00 0.00 0.00 0.00 0.00 54.97 57.27 3fey s GLU 121 Cb -0.09 -3.61 0.00 0.00 2.00 0.00 0.00 34.13 32.43 3fey s GLU 121 CO 0.00 -0.76 0.00 0.41 -0.56 0.00 0.00 175.26 174.35 3fey n GLY 122 N 4.05 2.14 0.00 -1.50 0.00 -1.26 -4.95 105.19 103.68 3fey n GLY 122 Ca 0.16 0.00 0.15 0.00 0.00 0.00 0.00 46.02 46.33 3fey n GLY 122 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3fey n ARG 123 N -0.39 0.79 -0.06 1.61 1.74 -0.51 -3.00 116.66 116.84 3fey n ARG 123 Ca 0.00 0.00 0.12 0.00 -0.77 0.00 0.00 57.85 57.21 3fey n ARG 123 Cb 0.00 -1.50 0.38 0.00 -1.02 0.00 0.00 32.46 30.32 3fey n ARG 123 CO 0.00 0.00 0.00 1.04 -1.52 0.00 0.00 177.63 177.15 3fey n GLN 124 N -1.08 1.86 -4.15 5.56 3.00 -1.26 -4.86 117.38 116.45 3fey n GLN 124 Ca 0.20 -1.28 -0.36 0.00 -0.01 0.00 0.00 57.00 55.55 3fey n GLN 124 Cb 0.14 -1.45 -0.08 0.00 0.00 0.00 0.00 30.24 28.85 3fey n GLN 124 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 177.06 177.77 3fey s TYR 125 N -1.85 3.35 0.00 1.08 1.51 -1.16 0.80 117.35 121.08 3fey s TYR 125 Ca 0.35 0.34 0.00 0.00 -1.01 0.00 0.00 57.07 56.74 3fey s TYR 125 Cb 0.20 -1.86 0.00 0.00 -0.11 0.00 0.00 41.96 40.18 3fey s TYR 125 CO 0.30 0.58 0.00 0.41 -1.11 0.00 0.00 175.55 175.73