#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bvi h ASP 3 N 6.48 0.30 -3.52 0.00 3.32 -1.34 -3.44 116.42 118.23 1bvi h ASP 3 Ca 0.37 -0.16 -0.46 0.00 0.02 0.00 0.00 57.03 56.80 1bvi h ASP 3 Cb 0.75 -0.09 -0.33 0.00 0.22 0.00 0.00 39.33 39.89 1bvi h ASP 3 CO 1.45 0.79 -0.79 -0.31 -1.72 0.00 0.00 179.24 178.65 1bvi s TYR 4 N -3.89 1.08 -0.31 4.55 2.02 -0.43 -4.92 117.35 115.45 1bvi s TYR 4 Ca -0.04 -0.35 0.01 0.00 -0.37 0.00 0.00 57.07 56.32 1bvi s TYR 4 Cb 0.12 -0.83 0.07 0.00 -0.40 0.00 0.00 41.96 40.92 1bvi s TYR 4 CO 0.80 -0.20 0.00 0.99 -1.57 0.00 0.00 175.55 175.56 1bvi s THR 5 N 0.65 2.57 -0.53 -0.71 2.01 0.57 -0.65 115.64 119.55 1bvi s THR 5 Ca -0.11 -1.80 -0.11 0.00 0.31 0.00 0.00 61.69 59.98 1bvi s THR 5 Cb -0.14 -2.63 0.13 0.00 0.01 0.00 0.00 72.50 69.87 1bvi s THR 5 CO 0.02 -0.28 0.42 0.00 -0.69 0.00 0.00 174.62 174.09 1bvi n GLY 7 N 4.79 3.81 0.65 0.00 0.00 -1.26 -0.76 105.19 112.42 1bvi n GLY 7 Ca -0.06 0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.09 1bvi n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1bvi n SER 8 N 9.06 2.24 -4.76 1.61 3.41 -1.26 -4.92 113.62 119.00 1bvi n SER 8 Ca 0.00 -1.64 -0.40 0.00 -0.26 0.00 0.00 58.87 56.58 1bvi n SER 8 Cb 0.00 0.20 -0.06 0.00 -0.26 0.00 0.00 64.21 64.10 1bvi n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1bvi s ASN 9 N -2.24 7.34 -0.16 4.04 0.01 0.07 -5.06 114.94 118.94 1bvi s ASN 9 Ca 0.25 1.59 0.00 0.00 -0.71 0.00 0.00 52.86 54.00 1bvi s ASN 9 Cb 0.19 -2.50 0.00 0.00 0.41 0.00 0.00 41.25 39.36 1bvi s ASN 9 CO 0.43 0.13 -0.16 0.00 -1.51 0.00 0.00 177.10 176.00 1bvi s TYR 11 N 0.97 2.12 0.43 0.00 2.02 0.18 -5.00 117.35 118.07 1bvi s TYR 11 Ca -0.02 -0.39 0.08 0.00 -0.37 0.00 0.00 57.07 56.36 1bvi s TYR 11 Cb -0.15 -1.17 0.01 0.00 -0.40 0.00 0.00 41.96 40.25 1bvi s TYR 11 CO -0.03 0.26 0.55 -1.54 -1.57 0.00 0.00 175.55 173.22 1bvi s SER 12 N -1.86 5.50 0.31 2.29 1.04 -1.24 -0.87 113.70 118.88 1bvi s SER 12 Ca 0.11 -0.52 0.00 0.00 0.48 0.00 0.00 55.95 56.03 1bvi s SER 12 Cb -0.10 -0.56 0.51 0.00 0.10 0.00 0.00 66.02 65.97 1bvi s SER 12 CO 0.05 -0.79 1.93 0.28 0.98 0.00 0.00 173.24 175.68 1bvi h SER 13 N 0.67 0.77 -0.70 7.02 0.02 -1.96 -2.41 113.55 116.97 1bvi h SER 13 Ca -0.39 -0.07 -0.08 0.00 -0.84 0.00 0.00 61.79 60.41 1bvi h SER 13 Cb 1.28 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 63.59 1bvi h SER 13 CO 0.47 0.65 0.14 0.28 -1.14 0.00 0.00 176.83 177.23 1bvi h SER 14 N 0.86 1.08 -0.33 3.07 0.02 -1.96 -0.04 113.55 116.26 1bvi h SER 14 Ca 0.22 -0.25 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1bvi h SER 14 Cb 0.07 -0.29 -0.02 0.00 0.14 0.00 0.00 62.40 62.30 1bvi h SER 14 CO -0.03 1.05 0.21 0.44 -1.14 0.00 0.00 176.83 177.36 1bvi h ASP 15 N 1.07 0.39 -0.21 3.07 3.32 -1.83 -1.08 116.42 121.14 1bvi h ASP 15 Ca 0.22 -0.03 -0.02 0.00 0.02 0.00 0.00 57.03 57.21 1bvi h ASP 15 Cb 0.41 -0.10 -0.01 0.00 0.22 0.00 0.00 39.33 39.85 1bvi h ASP 15 CO 0.01 0.31 0.05 0.58 -1.72 0.00 0.00 179.24 178.47 1bvi h VAL 16 N 0.43 1.21 -0.91 -1.35 2.07 -1.23 -2.15 116.25 114.31 1bvi h VAL 16 Ca 0.12 -0.66 0.02 0.00 0.82 0.00 0.00 66.70 67.00 1bvi h VAL 16 Cb -0.02 1.24 -0.05 0.00 -1.52 0.00 0.00 31.29 30.94 1bvi h VAL 16 CO -0.02 0.21 0.60 -1.28 0.02 0.00 0.00 177.57 177.10 1bvi h SER 17 N 0.17 1.03 -0.26 0.57 0.87 -0.88 0.93 113.55 115.96 1bvi h SER 17 Ca 0.07 -0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 60.56 1bvi h SER 17 Cb 0.27 -0.25 -0.01 0.00 -0.44 0.00 0.00 62.40 61.97 1bvi h SER 17 CO 0.00 0.73 -0.03 0.74 -0.53 0.00 0.00 176.83 177.74 1bvi h THR 18 N 1.21 1.27 -0.50 2.23 2.02 -1.13 -1.24 112.91 116.77 1bvi h THR 18 Ca 0.35 -0.99 -0.03 0.00 0.77 0.00 0.00 66.41 66.51 1bvi h THR 18 Cb -0.09 1.39 -0.02 0.00 -1.74 0.00 0.00 68.15 67.69 1bvi h THR 18 CO -0.09 0.31 0.21 0.00 0.37 0.00 0.00 175.52 176.32 1bvi h ALA 19 N 0.79 0.65 -0.16 6.16 0.00 -1.02 -2.48 119.26 123.20 1bvi h ALA 19 Ca 0.07 -0.14 0.01 0.00 0.00 0.00 0.00 54.91 54.84 1bvi h ALA 19 Cb 0.47 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.05 1bvi h ALA 19 CO 0.02 0.25 0.09 0.37 0.00 0.00 0.00 179.25 179.98 1bvi h GLN 20 N 0.66 0.19 -0.94 0.00 4.15 -0.75 -1.82 115.11 116.60 1bvi h GLN 20 Ca 0.17 -0.01 0.06 0.00 0.77 0.00 0.00 58.65 59.64 1bvi h GLN 20 Cb 0.18 -0.04 -0.06 0.00 0.21 0.00 0.00 27.48 27.76 1bvi h GLN 20 CO -0.02 0.12 0.59 0.00 -1.93 0.00 0.00 178.83 177.60 1bvi h ALA 21 N 1.07 1.29 -0.13 3.38 0.00 -1.10 -0.27 119.26 123.52 1bvi h ALA 21 Ca 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.95 1bvi h ALA 21 Cb -0.00 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 1bvi h ALA 21 CO -0.03 0.37 0.05 0.00 0.00 0.00 0.00 179.25 179.64 1bvi h ALA 22 N 1.43 0.17 -0.48 0.00 0.00 -1.06 -2.06 119.26 117.26 1bvi h ALA 22 Ca 0.41 -0.10 -0.10 0.00 0.00 0.00 0.00 54.91 55.12 1bvi h ALA 22 Cb 0.17 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1bvi h ALA 22 CO -0.17 -0.25 -0.11 0.78 0.00 0.00 0.00 179.25 179.50 1bvi h GLY 23 N 0.05 0.95 1.74 0.00 0.00 -0.92 -2.85 103.07 102.05 1bvi h GLY 23 Ca 0.04 -0.73 -0.10 0.00 0.00 0.00 0.00 47.33 46.54 1bvi h GLY 23 CO -0.00 0.67 -0.33 -1.82 0.00 0.00 0.00 176.54 175.06 1bvi h TYR 24 N 0.79 0.33 -0.51 5.60 3.20 -1.00 -1.87 116.97 123.52 1bvi h TYR 24 Ca 0.13 -0.08 -0.04 0.00 3.14 0.00 0.00 58.73 61.88 1bvi h TYR 24 Cb 0.62 -0.08 -0.02 0.00 1.54 0.00 0.00 36.73 38.79 1bvi h TYR 24 CO 0.04 0.60 0.15 -0.22 -1.64 0.00 0.00 178.16 177.08 1bvi h LYS 25 N 0.26 0.80 -0.47 1.82 1.63 -1.19 0.05 116.57 119.46 1bvi h LYS 25 Ca 0.03 -0.18 -0.11 0.00 -0.85 0.00 0.00 60.65 59.54 1bvi h LYS 25 Cb 0.71 -0.11 -0.02 0.00 -0.60 0.00 0.00 32.23 32.21 1bvi h LYS 25 CO 0.05 0.75 -0.15 -0.07 -3.45 0.00 0.00 179.45 176.58 1bvi h LEU 26 N 0.69 0.91 -0.36 5.20 3.38 -1.30 -1.33 115.31 122.50 1bvi h LEU 26 Ca 0.16 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1bvi h LEU 26 Cb 0.29 -0.25 -0.02 0.00 0.09 0.00 0.00 40.66 40.78 1bvi h LEU 26 CO -0.00 1.05 0.21 -0.74 0.09 0.00 0.00 178.44 179.05 1bvi h HIS 27 N 0.80 0.49 -0.49 1.13 2.76 -1.04 0.92 115.15 119.71 1bvi h HIS 27 Ca 0.12 -0.01 -0.05 0.00 -2.20 0.00 0.00 60.37 58.23 1bvi h HIS 27 Cb 0.69 -0.16 -0.02 0.00 1.55 0.00 0.00 27.41 29.47 1bvi h HIS 27 CO 0.04 0.37 0.09 1.49 -1.30 0.00 0.00 177.93 178.62 1bvi h GLU 28 N 0.46 0.77 0.00 5.26 4.81 -0.82 -1.82 114.58 123.24 1bvi h GLU 28 Ca 0.13 -0.16 0.00 0.00 -0.13 0.00 0.00 59.36 59.20 1bvi h GLU 28 Cb 0.04 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.31 1bvi h GLU 28 CO -0.02 0.72 -0.07 -0.25 -0.73 0.00 0.00 179.01 178.66 1bvi n ASP 29 N -4.27 0.43 -1.22 1.04 9.92 -0.51 -4.93 116.55 117.00 1bvi n ASP 29 Ca 0.03 0.47 -0.08 0.00 -0.53 0.00 0.00 54.79 54.68 1bvi n ASP 29 Cb 0.24 -0.55 0.01 0.00 -0.64 0.00 0.00 41.12 40.18 1bvi n ASP 29 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1bvi n GLY 30 N 1.41 0.27 3.36 0.44 0.00 0.14 -5.05 105.19 105.76 1bvi n GLY 30 Ca 0.06 -0.46 -0.22 0.00 0.00 0.00 0.00 46.02 45.40 1bvi n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1bvi s GLU 31 N -4.95 1.37 0.14 1.61 2.02 -0.14 -5.03 118.70 113.71 1bvi s GLU 31 Ca 0.11 -1.51 0.02 0.00 0.02 0.00 0.00 54.97 53.61 1bvi s GLU 31 Cb -0.05 -1.40 -0.04 0.00 0.10 0.00 0.00 34.13 32.74 1bvi s GLU 31 CO 0.14 0.27 -0.05 0.95 0.02 0.00 0.00 175.26 176.58 1bvi s THR 32 N -2.29 0.82 0.10 3.63 -4.23 -1.26 -4.34 115.64 108.07 1bvi s THR 32 Ca 0.20 -1.98 -0.02 0.00 -1.18 0.00 0.00 61.69 58.70 1bvi s THR 32 Cb -0.05 -1.87 -0.03 0.00 1.34 0.00 0.00 72.50 71.89 1bvi s THR 32 CO 0.08 -0.71 0.05 0.68 -0.54 0.00 0.00 174.62 174.18 1bvi s VAL 33 N -3.55 0.15 0.00 2.29 -7.23 0.21 -4.88 120.40 107.39 1bvi s VAL 33 Ca 0.17 -1.76 0.00 0.00 -1.81 0.00 0.00 61.98 58.58 1bvi s VAL 33 Cb 0.05 -1.76 0.00 0.00 0.56 0.00 0.00 36.38 35.23 1bvi s VAL 33 CO -0.00 -0.68 0.00 0.61 -0.31 0.00 0.00 175.10 174.71 1bvi n GLY 34 N -0.02 -1.60 0.29 2.32 0.00 -1.25 -0.60 105.19 104.33 1bvi n GLY 34 Ca -0.10 -1.55 0.04 0.00 0.00 0.00 0.00 46.02 44.41 1bvi n GLY 34 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1bvi h SER 35 N 0.00 0.36 -0.47 1.61 4.64 -1.85 -2.34 113.55 115.50 1bvi h SER 35 Ca 0.00 -0.02 0.00 0.00 -0.47 0.00 0.00 61.79 61.30 1bvi h SER 35 Cb 0.00 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 62.00 1bvi h SER 35 CO 0.00 0.31 0.00 0.59 -0.87 0.00 0.00 176.83 176.86 1bvi n ASN 36 N -4.44 3.95 -3.42 4.97 4.13 -1.26 -4.98 115.26 114.21 1bvi n ASN 36 Ca 0.01 -2.44 -0.15 0.00 1.68 0.00 0.00 54.58 53.69 1bvi n ASN 36 Cb 0.11 -0.54 0.01 0.00 -1.54 0.00 0.00 39.78 37.82 1bvi n ASN 36 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 1bvi n SER 37 N 0.70 -6.36 -4.85 6.41 7.64 -0.88 -4.84 113.62 111.44 1bvi n SER 37 Ca 0.20 -0.57 -0.36 0.00 1.01 0.00 0.00 58.87 59.15 1bvi n SER 37 Cb 0.78 -3.83 -0.06 0.00 -1.01 0.00 0.00 64.21 60.09 1bvi n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 1bvi s TYR 38 N -3.11 3.63 0.34 1.43 2.02 0.23 -3.50 117.35 118.39 1bvi s TYR 38 Ca 0.12 0.92 -0.20 0.00 -0.37 0.00 0.00 57.07 57.54 1bvi s TYR 38 Cb -0.04 -2.25 -0.10 0.00 -0.40 0.00 0.00 41.96 39.17 1bvi s TYR 38 CO 0.82 0.53 0.85 -1.25 -1.57 0.00 0.00 175.55 174.93 1bvi s PRO 39 N -1.69 4.25 0.15 -1.71 0.04 -1.26 -0.62 135.00 134.16 1bvi s PRO 39 Ca 0.32 1.01 0.01 0.00 0.04 0.00 0.00 61.00 62.37 1bvi s PRO 39 Cb -0.15 -2.50 -0.04 0.00 0.04 0.00 0.00 34.50 31.85 1bvi s PRO 39 CO 0.17 0.16 0.02 -3.38 0.04 0.00 0.00 177.00 174.01 1bvi s HIS 40 N -1.89 1.05 0.19 0.56 -3.43 -1.15 -4.91 115.29 105.70 1bvi s HIS 40 Ca 0.54 -1.11 -0.33 0.00 -0.80 0.00 0.00 55.06 53.36 1bvi s HIS 40 Cb -0.13 -0.60 -0.14 0.00 -1.43 0.00 0.00 32.58 30.28 1bvi s HIS 40 CO 0.18 -0.34 1.49 1.63 -2.00 0.00 0.00 174.74 175.70 1bvi n LYS 41 N -0.17 2.04 -3.63 -0.38 5.02 -1.26 -1.21 118.16 118.56 1bvi n LYS 41 Ca -0.06 0.73 -0.40 0.00 -2.02 0.00 0.00 58.31 56.56 1bvi n LYS 41 Cb 0.63 -2.44 -0.11 0.00 -0.02 0.00 0.00 35.03 33.09 1bvi n LYS 41 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 1bvi s TYR 42 N 0.47 3.22 -0.37 2.13 5.04 0.12 -4.73 117.35 123.23 1bvi s TYR 42 Ca 0.75 -0.85 0.27 0.00 -2.44 0.00 0.00 57.07 54.80 1bvi s TYR 42 Cb -0.68 -2.39 0.89 0.00 0.35 0.00 0.00 41.96 40.13 1bvi s TYR 42 CO 0.43 -0.58 1.78 -0.91 -1.34 0.00 0.00 175.55 174.93 1bvi h ASN 43 N 8.39 0.00 -4.71 4.32 2.35 -1.94 -3.37 115.58 120.62 1bvi h ASN 43 Ca -0.28 0.00 -0.27 0.00 -0.55 0.00 0.00 56.30 55.20 1bvi h ASN 43 Cb 1.12 0.00 0.12 0.00 0.05 0.00 0.00 38.32 39.61 1bvi h ASN 43 CO 0.64 0.00 -0.56 -3.20 -1.65 0.00 0.00 177.43 172.67 1bvi n ASN 44 N -2.69 -3.13 0.07 5.81 5.15 -1.26 -4.92 115.26 114.29 1bvi n ASN 44 Ca 0.03 -0.45 0.04 0.00 -0.60 0.00 0.00 54.58 53.60 1bvi n ASN 44 Cb 0.37 -3.96 0.44 0.00 -0.53 0.00 0.00 39.78 36.11 1bvi n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 1bvi h TYR 45 N -1.63 0.38 0.00 1.20 0.05 -2.01 -0.42 116.97 114.53 1bvi h TYR 45 Ca -0.44 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.34 1bvi h TYR 45 Cb 1.26 -0.12 0.00 0.00 1.01 0.00 0.00 36.73 38.88 1bvi h TYR 45 CO 0.35 0.30 0.00 0.93 -1.05 0.00 0.00 178.16 178.68 1bvi h GLU 46 N 0.39 0.00 -4.87 4.88 3.07 -1.94 -3.46 114.58 112.65 1bvi h GLU 46 Ca 0.10 0.00 -0.27 0.00 -0.50 0.00 0.00 59.36 58.69 1bvi h GLU 46 Cb 0.07 0.00 0.13 0.00 -0.84 0.00 0.00 28.75 28.11 1bvi h GLU 46 CO -0.01 0.00 -0.60 0.41 -1.40 0.00 0.00 179.01 177.41 1bvi n GLY 47 N -0.70 -0.19 3.80 -3.84 0.00 -0.17 -4.99 105.19 99.09 1bvi n GLY 47 Ca -0.02 -0.01 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 1bvi n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1bvi s PHE 48 N -3.28 3.04 -1.09 1.61 0.08 -1.26 -4.98 117.98 112.10 1bvi s PHE 48 Ca 0.05 1.58 -0.15 0.00 0.12 0.00 0.00 56.93 58.54 1bvi s PHE 48 Cb -0.02 -3.05 0.16 0.00 -0.57 0.00 0.00 43.02 39.54 1bvi s PHE 48 CO 0.58 -0.75 1.29 -0.51 -0.10 0.00 0.00 175.22 175.73 1bvi s ASP 49 N -1.97 6.92 0.14 1.36 1.01 -1.26 -5.02 116.67 117.85 1bvi s ASP 49 Ca 0.66 -2.69 -0.26 0.00 0.71 0.00 0.00 52.55 50.97 1bvi s ASP 49 Cb -0.16 -2.38 -0.07 0.00 1.01 0.00 0.00 42.92 41.31 1bvi s ASP 49 CO 0.20 -0.82 0.79 -0.36 0.21 0.00 0.00 175.17 175.18 1bvi s PHE 50 N 1.75 3.87 -0.91 4.23 0.08 -1.26 -4.96 117.98 120.78 1bvi s PHE 50 Ca 0.38 1.62 0.25 0.00 0.12 0.00 0.00 56.93 59.30 1bvi s PHE 50 Cb -0.04 -2.80 1.02 0.00 -0.57 0.00 0.00 43.02 40.63 1bvi s PHE 50 CO -0.04 0.45 1.80 0.43 -0.10 0.00 0.00 175.22 177.76 1bvi n SER 51 N 1.90 0.21 -4.52 1.36 7.64 -1.26 -4.79 113.62 114.15 1bvi n SER 51 Ca -0.04 0.53 -0.26 0.00 1.01 0.00 0.00 58.87 60.10 1bvi n SER 51 Cb 0.49 -0.58 -0.10 0.00 -1.01 0.00 0.00 64.21 63.01 1bvi n SER 51 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 1bvi s VAL 52 N -3.04 2.91 0.54 0.44 -7.23 -1.26 -5.14 120.40 107.62 1bvi s VAL 52 Ca 0.11 -1.85 -0.09 0.00 -1.81 0.00 0.00 61.98 58.34 1bvi s VAL 52 Cb 0.15 -2.44 -0.04 0.00 0.56 0.00 0.00 36.38 34.60 1bvi s VAL 52 CO 0.48 -0.16 0.92 -0.94 -0.31 0.00 0.00 175.10 175.09 1bvi s SER 53 N -2.90 6.31 0.88 4.85 1.04 -1.26 -5.02 113.70 117.59 1bvi s SER 53 Ca 0.25 1.23 -0.13 0.00 0.48 0.00 0.00 55.95 57.78 1bvi s SER 53 Cb -0.08 -2.38 0.12 0.00 0.10 0.00 0.00 66.02 63.78 1bvi s SER 53 CO 0.14 -0.70 1.20 -0.94 0.98 0.00 0.00 173.24 173.92 1bvi s SER 54 N -3.95 3.88 0.66 7.02 1.04 -1.26 -4.69 113.70 116.40 1bvi s SER 54 Ca 0.52 0.70 -0.16 0.00 0.48 0.00 0.00 55.95 57.50 1bvi s SER 54 Cb -0.11 -1.10 0.00 0.00 0.10 0.00 0.00 66.02 64.91 1bvi s SER 54 CO 0.46 -2.29 1.14 -2.16 0.98 0.00 0.00 173.24 171.37 1bvi s PRO 55 N -5.58 2.70 0.10 4.02 0.04 -1.26 -4.86 135.00 130.17 1bvi s PRO 55 Ca 0.65 1.52 0.07 0.00 0.04 0.00 0.00 61.00 63.28 1bvi s PRO 55 Cb -0.10 -1.93 -0.04 0.00 0.04 0.00 0.00 34.50 32.47 1bvi s PRO 55 CO 0.51 -1.35 -0.07 0.71 0.04 0.00 0.00 177.00 176.84 1bvi s TYR 56 N -2.16 2.81 -0.02 0.56 2.02 -1.26 -3.50 117.35 115.80 1bvi s TYR 56 Ca 0.70 -0.12 0.03 0.00 -0.37 0.00 0.00 57.07 57.30 1bvi s TYR 56 Cb -0.23 -1.46 0.00 0.00 -0.40 0.00 0.00 41.96 39.87 1bvi s TYR 56 CO 0.40 0.45 -0.09 0.71 -1.57 0.00 0.00 175.55 175.45 1bvi s TYR 57 N -1.27 0.90 0.00 2.71 2.02 0.34 -0.70 117.35 121.36 1bvi s TYR 57 Ca 0.23 -0.21 0.00 0.00 -0.37 0.00 0.00 57.07 56.72 1bvi s TYR 57 Cb -0.11 -0.63 -0.04 0.00 -0.40 0.00 0.00 41.96 40.78 1bvi s TYR 57 CO 0.15 -0.07 0.06 -1.83 -1.57 0.00 0.00 175.55 172.29 1bvi s GLU 58 N 0.08 2.97 -0.11 -0.62 -1.05 -0.35 -1.45 118.70 118.18 1bvi s GLU 58 Ca -0.01 -0.54 -0.08 0.00 -0.15 0.00 0.00 54.97 54.19 1bvi s GLU 58 Cb -0.07 -2.80 0.04 0.00 -0.44 0.00 0.00 34.13 30.86 1bvi s GLU 58 CO 0.00 0.63 0.27 -0.46 0.95 0.00 0.00 175.26 176.66 1bvi s TRP 59 N -1.18 -0.34 0.45 4.83 -0.11 -0.60 -2.94 118.94 119.05 1bvi s TRP 59 Ca 0.22 0.80 -0.24 0.00 1.22 0.00 0.00 56.10 58.11 1bvi s TRP 59 Cb -0.12 0.10 -0.07 0.00 -1.50 0.00 0.00 33.47 31.87 1bvi s TRP 59 CO 0.13 -0.20 1.21 -2.14 -4.62 0.00 0.00 176.95 171.34 1bvi s PRO 60 N 0.68 3.78 -0.11 5.86 0.02 -1.26 -0.19 135.00 143.78 1bvi s PRO 60 Ca -0.04 1.90 0.03 0.00 0.02 0.00 0.00 61.00 62.91 1bvi s PRO 60 Cb -0.06 -2.50 0.01 0.00 0.02 0.00 0.00 34.50 31.97 1bvi s PRO 60 CO -0.04 -0.57 -0.20 -1.50 -0.33 0.00 0.00 177.00 174.36 1bvi s ILE 61 N -1.44 1.81 -0.12 2.83 2.07 -0.89 -4.59 121.20 120.87 1bvi s ILE 61 Ca 0.62 -0.86 -0.10 0.00 -1.41 0.00 0.00 60.65 58.91 1bvi s ILE 61 Cb -0.32 -1.60 -0.05 0.00 0.13 0.00 0.00 42.46 40.63 1bvi s ILE 61 CO 0.39 0.50 0.20 -0.76 -1.91 0.00 0.00 174.94 173.37 1bvi s LEU 62 N 0.63 4.35 0.52 8.50 1.43 -1.26 -4.47 118.68 128.38 1bvi s LEU 62 Ca -0.13 0.51 0.23 0.00 -1.03 0.00 0.00 54.13 53.71 1bvi s LEU 62 Cb -0.16 -2.19 1.42 0.00 0.03 0.00 0.00 46.19 45.28 1bvi s LEU 62 CO 0.04 0.31 2.12 0.77 0.23 0.00 0.00 176.35 179.82 1bvi h SER 63 N 5.48 0.00 0.42 2.29 4.64 -1.97 -2.50 113.55 121.90 1bvi h SER 63 Ca -0.50 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 60.75 1bvi h SER 63 Cb 1.20 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.28 1bvi h SER 63 CO 0.64 0.08 -0.34 0.77 -0.87 0.00 0.00 176.83 177.11 1bvi h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.47 113.55 117.70 1bvi h SER 64 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bvi h SER 64 Cb 0.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 1bvi h SER 64 CO 0.01 0.34 0.00 0.61 -0.87 0.00 0.00 176.83 176.92 1bvi n GLY 65 N -0.41 0.62 3.82 -0.77 0.00 -0.94 -5.09 105.19 102.42 1bvi n GLY 65 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 1bvi n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1bvi s ASP 66 N -1.94 6.80 0.09 1.61 1.01 -1.26 -5.02 116.67 117.96 1bvi s ASP 66 Ca 0.00 1.72 -0.25 0.00 0.71 0.00 0.00 52.55 54.73 1bvi s ASP 66 Cb 0.00 -2.54 -0.06 0.00 1.01 0.00 0.00 42.92 41.33 1bvi s ASP 66 CO 0.00 -0.46 0.77 -0.69 0.21 0.00 0.00 175.17 175.00 1bvi s VAL 67 N -2.19 4.59 0.30 -1.27 1.01 -1.26 -4.20 120.40 117.38 1bvi s VAL 67 Ca 0.63 1.66 -0.30 0.00 0.00 0.00 0.00 61.98 63.97 1bvi s VAL 67 Cb -0.10 -4.13 -0.11 0.00 0.00 0.00 0.00 36.38 32.04 1bvi s VAL 67 CO 0.16 0.42 1.58 -0.47 0.00 0.00 0.00 175.10 176.79 1bvi s TYR 68 N -0.47 2.75 -0.00 5.22 5.04 -1.26 -4.92 117.35 123.70 1bvi s TYR 68 Ca 0.38 0.82 0.03 0.00 -2.44 0.00 0.00 57.07 55.85 1bvi s TYR 68 Cb -0.22 -4.06 0.04 0.00 0.35 0.00 0.00 41.96 38.08 1bvi s TYR 68 CO 0.24 -3.51 1.02 -1.13 -1.34 0.00 0.00 175.55 170.83 1bvi n SER 69 N 2.03 0.15 0.00 4.32 3.41 -1.26 -5.01 113.62 117.26 1bvi n SER 69 Ca 0.07 -2.04 0.00 0.00 -0.26 0.00 0.00 58.87 56.65 1bvi n SER 69 Cb 0.38 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 64.11 1bvi n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bvi n GLY 70 N -0.01 1.47 0.00 5.00 0.00 -1.26 -4.75 105.19 105.64 1bvi n GLY 70 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.03 1bvi n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bvi n GLY 71 N 0.00 0.94 3.67 -0.02 0.00 -1.26 -3.86 105.19 104.66 1bvi n GLY 71 Ca 0.00 -1.47 -0.42 0.00 0.00 0.00 0.00 46.02 44.13 1bvi n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1bvi s SER 72 N -1.00 6.84 0.41 1.61 0.15 -1.26 -4.75 113.70 115.71 1bvi s SER 72 Ca 0.00 1.98 0.16 0.00 0.70 0.00 0.00 55.95 58.79 1bvi s SER 72 Cb 0.00 -2.54 0.89 0.00 -1.71 0.00 0.00 66.02 62.66 1bvi s SER 72 CO 0.00 -0.79 1.89 1.55 1.20 0.00 0.00 173.24 177.09 1bvi h PRO 73 N 8.43 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 140.52 1bvi h PRO 73 Ca -0.34 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.79 1bvi h PRO 73 Cb 1.15 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.28 1bvi h PRO 73 CO 0.94 0.30 0.00 0.41 -0.23 0.00 0.00 178.00 179.42 1bvi n GLY 74 N -0.53 -1.59 0.02 1.56 0.00 -1.26 -4.47 105.19 98.93 1bvi n GLY 74 Ca -0.02 -1.30 0.11 0.00 0.00 0.00 0.00 46.02 44.81 1bvi n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bvi n ALA 75 N 0.62 3.36 -2.67 4.61 0.00 -1.26 -4.98 120.51 120.18 1bvi n ALA 75 Ca 0.00 -0.48 -0.35 0.00 0.00 0.00 0.00 53.44 52.61 1bvi n ALA 75 Cb 0.00 -0.85 -0.06 0.00 0.00 0.00 0.00 19.45 18.55 1bvi n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1bvi s ASP 76 N -4.11 6.59 0.01 0.00 1.01 -1.26 -1.47 116.67 117.43 1bvi s ASP 76 Ca -0.01 0.70 -0.02 0.00 0.71 0.00 0.00 52.55 53.93 1bvi s ASP 76 Cb 0.14 -2.14 -0.01 0.00 1.01 0.00 0.00 42.92 41.92 1bvi s ASP 76 CO 0.86 0.25 0.02 -0.13 0.21 0.00 0.00 175.17 176.38 1bvi s ARG 77 N -1.62 0.27 -0.05 8.23 1.81 -0.07 -2.09 118.95 125.43 1bvi s ARG 77 Ca 0.27 -0.39 -0.01 0.00 -1.72 0.00 0.00 55.73 53.88 1bvi s ARG 77 Cb -0.14 0.10 -0.04 0.00 -0.45 0.00 0.00 34.95 34.43 1bvi s ARG 77 CO 0.15 -0.05 0.03 0.14 -0.68 0.00 0.00 175.30 174.89 1bvi s VAL 78 N -1.05 4.46 -0.15 3.52 -7.23 0.73 -0.95 120.40 119.73 1bvi s VAL 78 Ca -0.11 -0.34 0.01 0.00 -1.81 0.00 0.00 61.98 59.73 1bvi s VAL 78 Cb -0.07 -2.95 0.00 0.00 0.56 0.00 0.00 36.38 33.93 1bvi s VAL 78 CO -0.00 0.49 -0.19 -0.69 -0.31 0.00 0.00 175.10 174.40 1bvi s VAL 79 N -1.02 2.36 0.19 1.32 1.01 0.40 -1.55 120.40 123.11 1bvi s VAL 79 Ca 0.17 -0.88 0.04 0.00 0.00 0.00 0.00 61.98 61.32 1bvi s VAL 79 Cb -0.12 -1.97 -0.05 0.00 0.00 0.00 0.00 36.38 34.25 1bvi s VAL 79 CO 0.07 0.53 -0.06 0.72 0.00 0.00 0.00 175.10 176.37 1bvi s PHE 80 N 0.82 1.42 0.00 5.22 -0.12 -0.53 -0.39 117.98 124.40 1bvi s PHE 80 Ca -0.06 -0.82 0.00 0.00 -0.05 0.00 0.00 56.93 55.99 1bvi s PHE 80 Cb -0.15 -0.77 0.00 0.00 -0.63 0.00 0.00 43.02 41.47 1bvi s PHE 80 CO -0.01 0.04 0.00 0.27 -0.05 0.00 0.00 175.22 175.47 1bvi n ASN 81 N -0.31 0.65 0.19 1.98 0.23 -0.67 -0.50 115.26 116.83 1bvi n ASN 81 Ca -0.08 -0.87 0.06 0.00 -0.53 0.00 0.00 54.58 53.17 1bvi n ASN 81 Cb 0.62 0.00 0.55 0.00 -2.08 0.00 0.00 39.78 38.87 1bvi n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1bvi h GLU 82 N 0.00 0.12 -0.54 -3.83 4.57 -1.83 -2.08 114.58 110.99 1bvi h GLU 82 Ca 0.00 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.17 1bvi h GLU 82 Cb 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 28.75 28.57 1bvi h GLU 82 CO 0.00 0.14 0.00 0.09 -1.18 0.00 0.00 179.01 178.06 1bvi n ASN 83 N -4.46 2.82 -2.38 1.04 5.03 -1.26 -4.90 115.26 111.16 1bvi n ASN 83 Ca -0.02 -2.17 -0.18 0.00 0.87 0.00 0.00 54.58 53.08 1bvi n ASN 83 Cb 0.14 -0.39 0.02 0.00 -1.02 0.00 0.00 39.78 38.52 1bvi n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 1bvi n ASN 84 N 0.67 -5.31 -4.81 6.41 5.15 -0.78 -5.00 115.26 111.60 1bvi n ASN 84 Ca 0.15 -0.17 -0.38 0.00 -0.60 0.00 0.00 54.58 53.59 1bvi n ASN 84 Cb 0.51 -4.22 -0.06 0.00 -0.53 0.00 0.00 39.78 35.48 1bvi n ASN 84 CO 0.00 0.00 0.00 -1.10 1.40 0.00 0.00 177.26 177.56 1bvi s GLN 85 N -5.31 3.96 -0.26 1.20 -0.21 -1.26 -4.87 119.66 112.92 1bvi s GLN 85 Ca 0.18 0.31 -0.29 0.00 0.02 0.00 0.00 55.36 55.58 1bvi s GLN 85 Cb -0.08 -3.27 0.00 0.00 1.00 0.00 0.00 33.01 30.66 1bvi s GLN 85 CO 0.22 0.57 1.22 -1.17 -2.12 0.00 0.00 175.29 174.01 1bvi s LEU 86 N -0.65 3.99 -0.15 2.90 2.96 -1.26 -1.68 118.68 124.80 1bvi s LEU 86 Ca 0.22 1.33 -0.25 0.00 -0.22 0.00 0.00 54.13 55.21 1bvi s LEU 86 Cb -0.15 -3.54 -0.24 0.00 0.50 0.00 0.00 46.19 42.75 1bvi s LEU 86 CO 0.11 -0.92 0.59 0.00 -1.32 0.00 0.00 176.35 174.81 1bvi h ALA 87 N 8.59 0.09 0.00 5.97 0.00 -1.06 -3.46 119.26 129.39 1bvi h ALA 87 Ca -0.24 -0.78 0.00 0.00 0.00 0.00 0.00 54.91 53.89 1bvi h ALA 87 Cb 1.09 0.27 0.00 0.00 0.00 0.00 0.00 17.79 19.15 1bvi h ALA 87 CO 1.01 0.30 0.00 0.41 0.00 0.00 0.00 179.25 180.97 1bvi n GLY 88 N 1.57 -0.56 3.08 0.00 0.00 -1.09 -4.71 105.19 103.49 1bvi n GLY 88 Ca -0.18 -0.95 -0.32 0.00 0.00 0.00 0.00 46.02 44.57 1bvi n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1bvi s VAL 89 N -2.00 1.90 0.34 1.61 1.01 -1.26 -0.45 120.40 121.54 1bvi s VAL 89 Ca 0.00 -0.88 0.07 0.00 0.00 0.00 0.00 61.98 61.17 1bvi s VAL 89 Cb 0.00 -1.76 -0.07 0.00 0.00 0.00 0.00 36.38 34.56 1bvi s VAL 89 CO 0.00 0.48 -0.04 0.27 0.00 0.00 0.00 175.10 175.81 1bvi s ILE 90 N 1.35 1.86 0.03 2.22 -4.36 -0.13 -1.26 121.20 120.91 1bvi s ILE 90 Ca 0.04 -2.11 -0.17 0.00 -0.26 0.00 0.00 60.65 58.16 1bvi s ILE 90 Cb -0.13 -2.69 0.03 0.00 1.25 0.00 0.00 42.46 40.92 1bvi s ILE 90 CO -0.12 -0.16 0.37 0.28 0.24 0.00 0.00 174.94 175.55 1bvi s THR 91 N -2.85 0.06 -0.03 8.37 -1.32 -0.26 -0.89 115.64 118.71 1bvi s THR 91 Ca 0.33 -0.52 0.12 0.00 -1.21 0.00 0.00 61.69 60.41 1bvi s THR 91 Cb 0.05 -0.88 -0.09 0.00 -1.51 0.00 0.00 72.50 70.08 1bvi s THR 91 CO 0.15 -0.28 1.25 0.45 -2.21 0.00 0.00 174.62 173.98 1bvi h HIS 92 N 3.26 0.00 -2.49 9.09 3.86 -1.47 -0.53 115.15 126.87 1bvi h HIS 92 Ca -0.31 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.38 1bvi h HIS 92 Cb 1.19 0.00 0.04 0.00 1.06 0.00 0.00 27.41 29.70 1bvi h HIS 92 CO 0.45 0.75 1.15 0.99 0.86 0.00 0.00 177.93 182.12 1bvi s THR 93 N -2.83 2.61 0.00 2.45 2.01 -1.26 -1.60 115.64 117.03 1bvi s THR 93 Ca 0.01 0.02 0.00 0.00 0.31 0.00 0.00 61.69 62.03 1bvi s THR 93 Cb 0.09 -3.01 0.00 0.00 0.01 0.00 0.00 72.50 69.59 1bvi s THR 93 CO 0.79 -0.00 0.00 0.61 -0.69 0.00 0.00 174.62 175.33 1bvi n GLY 94 N 4.32 0.90 3.96 4.40 0.00 -1.26 -4.67 105.19 112.83 1bvi n GLY 94 Ca 0.18 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 46.01 1bvi n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bvi s ALA 95 N -2.31 4.11 0.15 4.61 0.00 -0.62 -5.01 121.76 122.69 1bvi s ALA 95 Ca 0.00 -1.47 0.02 0.00 0.00 0.00 0.00 51.96 50.51 1bvi s ALA 95 Cb 0.00 -1.58 -0.04 0.00 0.00 0.00 0.00 23.12 21.51 1bvi s ALA 95 CO 0.00 0.02 0.30 -1.54 0.00 0.00 0.00 175.76 174.53 1bvi s SER 96 N -4.11 6.35 0.88 0.00 1.04 -1.26 -4.91 113.70 111.70 1bvi s SER 96 Ca 0.42 0.21 0.00 0.00 0.48 0.00 0.00 55.95 57.07 1bvi s SER 96 Cb -0.09 -1.93 0.00 0.00 0.10 0.00 0.00 66.02 64.10 1bvi s SER 96 CO 0.30 0.04 0.00 0.61 0.98 0.00 0.00 173.24 175.17 1bvi n GLY 97 N -0.51 2.70 1.80 7.32 0.00 -1.26 -1.70 105.19 113.54 1bvi n GLY 97 Ca -0.06 -0.23 -0.02 0.00 0.00 0.00 0.00 46.02 45.70 1bvi n GLY 97 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1bvi n ASN 98 N 1.31 4.61 -4.70 1.61 5.03 -1.26 -4.97 115.26 116.89 1bvi n ASN 98 Ca 0.00 -2.98 -0.28 0.00 0.87 0.00 0.00 54.58 52.19 1bvi n ASN 98 Cb 0.00 -0.70 0.11 0.00 -1.02 0.00 0.00 39.78 38.17 1bvi n ASN 98 CO 0.00 0.00 0.00 0.20 -1.83 0.00 0.00 177.26 175.63 1bvi s ASN 99 N -0.75 4.20 0.12 6.41 0.01 -0.69 -5.07 114.94 119.18 1bvi s ASN 99 Ca 0.47 0.53 0.06 0.00 -0.71 0.00 0.00 52.86 53.22 1bvi s ASN 99 Cb 0.37 -0.94 -0.04 0.00 0.41 0.00 0.00 41.25 41.06 1bvi s ASN 99 CO 0.12 -2.06 -0.15 -0.36 -1.51 0.00 0.00 177.10 173.14 1bvi s PHE 100 N -3.57 1.49 0.10 2.20 0.08 -1.26 -4.42 117.98 112.60 1bvi s PHE 100 Ca 0.65 -0.52 0.05 0.00 0.12 0.00 0.00 56.93 57.23 1bvi s PHE 100 Cb -0.09 -0.78 -0.03 0.00 -0.57 0.00 0.00 43.02 41.55 1bvi s PHE 100 CO 0.49 0.17 -0.14 0.14 -0.10 0.00 0.00 175.22 175.78 1bvi s VAL 101 N -1.97 1.23 0.30 -0.44 -7.23 -0.21 -4.95 120.40 107.14 1bvi s VAL 101 Ca 0.09 -1.57 -0.28 0.00 -1.81 0.00 0.00 61.98 58.42 1bvi s VAL 101 Cb -0.06 -1.36 -0.09 0.00 0.56 0.00 0.00 36.38 35.43 1bvi s VAL 101 CO 0.04 -0.36 0.98 -1.83 -0.31 0.00 0.00 175.10 173.62 1bvi s GLU 102 N -2.35 4.62 0.31 4.82 1.03 -1.26 -1.10 118.70 124.77 1bvi s GLU 102 Ca 0.05 1.48 -0.27 0.00 0.03 0.00 0.00 54.97 56.26 1bvi s GLU 102 Cb -0.07 -2.98 -0.10 0.00 -0.80 0.00 0.00 34.13 30.19 1bvi s GLU 102 CO 0.02 0.28 0.95 0.00 -1.33 0.00 0.00 175.26 175.19