#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 5.94 0.98 -3.74 0.00 3.32 -1.60 -3.43 116.42 117.89 1bvi h ASP 3 Ca 0.19 -0.17 -0.37 0.00 0.02 0.00 0.00 57.03 56.70 1bvi h ASP 3 Cb 0.73 -0.26 -0.31 0.00 0.22 0.00 0.00 39.33 39.71 1bvi h ASP 3 CO 1.19 0.91 -0.76 -0.31 -1.72 0.00 0.00 179.24 178.54 1bvi s TYR 4 N -5.37 0.60 -0.21 4.55 2.02 -0.46 -4.95 117.35 113.54 1bvi s TYR 4 Ca -0.11 -0.13 0.02 0.00 -0.37 0.00 0.00 57.07 56.47 1bvi s TYR 4 Cb 0.15 -0.47 0.04 0.00 -0.40 0.00 0.00 41.96 41.29 1bvi s TYR 4 CO 0.83 -0.08 -0.14 0.99 -1.57 0.00 0.00 175.55 175.58 1bvi s THR 5 N 0.31 1.93 -0.51 -0.71 2.01 0.16 -0.45 115.64 118.39 1bvi s THR 5 Ca -0.04 -1.16 -0.06 0.00 0.31 0.00 0.00 61.69 60.74 1bvi s THR 5 Cb -0.08 -1.92 0.13 0.00 0.01 0.00 0.00 72.50 70.65 1bvi s THR 5 CO -0.00 0.24 0.36 0.00 -0.69 0.00 0.00 174.62 174.53 1bvi n GLY 7 N 4.43 1.60 0.37 0.00 0.00 -1.26 -1.48 105.19 108.84 1bvi n GLY 7 Ca -0.01 0.03 0.07 0.00 0.00 0.00 0.00 46.02 46.11 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 10.83 1.62 -4.67 1.61 3.41 -1.26 -4.96 113.62 120.21 1bvi n SER 8 Ca 0.00 -1.31 -0.42 0.00 -0.26 0.00 0.00 58.87 56.88 1bvi n SER 8 Cb 0.00 0.37 -0.03 0.00 -0.26 0.00 0.00 64.21 64.29 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 -1.58 7.03 -0.26 4.04 0.01 -0.55 -5.03 114.94 118.59 1bvi s ASN 9 Ca 0.13 1.27 -0.14 0.00 -0.71 0.00 0.00 52.86 53.41 1bvi s ASN 9 Cb 0.11 -2.49 -0.04 0.00 0.41 0.00 0.00 41.25 39.24 1bvi s ASN 9 CO 0.31 -0.50 0.34 0.00 -1.51 0.00 0.00 177.10 175.74 1bvi s TYR 11 N 1.92 2.30 0.43 0.00 2.02 0.40 -5.01 117.35 119.41 1bvi s TYR 11 Ca 0.14 -0.43 0.06 0.00 -0.37 0.00 0.00 57.07 56.47 1bvi s TYR 11 Cb -0.16 -1.44 0.01 0.00 -0.40 0.00 0.00 41.96 39.97 1bvi s TYR 11 CO 0.10 0.02 0.59 -1.54 -1.57 0.00 0.00 175.55 173.15 1bvi s SER 12 N -0.82 5.68 0.33 2.29 1.04 -1.26 -1.35 113.70 119.61 1bvi s SER 12 Ca 0.10 -0.23 0.01 0.00 0.48 0.00 0.00 55.95 56.32 1bvi s SER 12 Cb -0.10 -0.91 0.57 0.00 0.10 0.00 0.00 66.02 65.68 1bvi s SER 12 CO 0.00 -0.75 1.98 0.28 0.98 0.00 0.00 173.24 175.73 1bvi h SER 13 N 0.57 0.78 -0.55 7.02 0.02 -1.96 -1.60 113.55 117.84 1bvi h SER 13 Ca -0.42 -0.03 -0.07 0.00 -0.84 0.00 0.00 61.79 60.42 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 0.49 0.59 0.10 0.28 -1.14 0.00 0.00 176.83 177.15 1bvi h SER 14 N 0.91 0.90 -0.17 3.07 0.02 -1.98 0.82 113.55 117.12 1bvi h SER 14 Ca 0.24 -0.20 -0.01 0.00 -0.84 0.00 0.00 61.79 60.99 1bvi h SER 14 Cb -0.06 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.23 1bvi h SER 14 CO -0.05 0.91 0.08 0.44 -1.14 0.00 0.00 176.83 177.07 1bvi h ASP 15 N 0.90 0.23 -0.59 3.07 3.32 -1.70 -0.98 116.42 120.66 1bvi h ASP 15 Ca 0.18 -0.13 -0.04 0.00 0.02 0.00 0.00 57.03 57.07 1bvi h ASP 15 Cb 0.39 -0.06 -0.03 0.00 0.22 0.00 0.00 39.33 39.86 1bvi h ASP 15 CO 0.01 0.29 0.22 0.58 -1.72 0.00 0.00 179.24 178.62 1bvi h VAL 16 N 0.15 1.23 -0.76 -1.35 2.07 -1.10 -1.86 116.25 114.62 1bvi h VAL 16 Ca 0.06 -0.74 -0.03 0.00 0.82 0.00 0.00 66.70 66.80 1bvi h VAL 16 Cb 0.13 0.61 -0.03 0.00 -1.52 0.00 0.00 31.29 30.47 1bvi h VAL 16 CO -0.01 0.29 0.34 -1.28 0.02 0.00 0.00 177.57 176.93 1bvi h SER 17 N 0.82 1.02 -0.44 0.57 0.87 -0.69 -0.04 113.55 115.66 1bvi h SER 17 Ca 0.20 -0.15 -0.09 0.00 -1.23 0.00 0.00 61.79 60.52 1bvi h SER 17 Cb 0.22 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 61.91 1bvi h SER 17 CO -0.01 0.88 -0.07 0.74 -0.53 0.00 0.00 176.83 177.84 1bvi h THR 18 N 1.08 1.27 -0.27 2.23 2.02 -0.98 -1.48 112.91 116.79 1bvi h THR 18 Ca 0.26 -1.16 -0.02 0.00 0.77 0.00 0.00 66.41 66.27 1bvi h THR 18 Cb 0.16 1.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.68 1bvi h THR 18 CO -0.03 0.39 0.10 0.00 0.37 0.00 0.00 175.52 176.36 1bvi h ALA 19 N 0.88 0.35 -0.74 6.16 0.00 -1.03 -2.59 119.26 122.29 1bvi h ALA 19 Ca 0.12 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1bvi h ALA 19 Cb 0.59 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.24 1bvi h ALA 19 CO 0.04 -0.04 0.42 0.37 0.00 0.00 0.00 179.25 180.04 1bvi h GLN 20 N 0.28 1.02 -0.57 0.00 4.15 -0.91 -1.63 115.11 117.45 1bvi h GLN 20 Ca 0.09 -0.11 -0.00 0.00 0.77 0.00 0.00 58.65 59.40 1bvi h GLN 20 Cb 0.20 -0.21 -0.03 0.00 0.21 0.00 0.00 27.48 27.66 1bvi h GLN 20 CO -0.01 0.74 0.35 0.00 -1.93 0.00 0.00 178.83 177.98 1bvi h ALA 21 N 1.22 0.72 -0.36 3.38 0.00 -1.16 0.18 119.26 123.25 1bvi h ALA 21 Ca 0.26 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 55.04 1bvi h ALA 21 Cb 0.00 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.55 1bvi h ALA 21 CO -0.05 0.20 -0.02 0.00 0.00 0.00 0.00 179.25 179.38 1bvi h ALA 22 N 1.18 0.48 -0.38 0.00 0.00 -1.24 -1.77 119.26 117.53 1bvi h ALA 22 Ca 0.20 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1bvi h ALA 22 Cb -0.03 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.62 1bvi h ALA 22 CO -0.04 0.27 -0.00 0.78 0.00 0.00 0.00 179.25 180.26 1bvi h GLY 23 N 0.45 0.72 1.14 0.00 0.00 -1.06 -2.98 103.07 101.35 1bvi h GLY 23 Ca 0.10 -0.53 -0.06 0.00 0.00 0.00 0.00 47.33 46.84 1bvi h GLY 23 CO 0.02 0.49 0.22 -1.82 0.00 0.00 0.00 176.54 175.45 1bvi h TYR 24 N 0.49 1.12 -0.75 5.60 3.20 -0.61 -1.82 116.97 124.18 1bvi h TYR 24 Ca 0.11 -0.11 0.04 0.00 3.14 0.00 0.00 58.73 61.92 1bvi h TYR 24 Cb 0.47 -0.33 -0.05 0.00 1.54 0.00 0.00 36.73 38.36 1bvi h TYR 24 CO 0.04 0.88 0.46 -0.22 -1.64 0.00 0.00 178.16 177.69 1bvi h LYS 25 N 1.04 0.86 -0.35 1.82 1.63 -1.26 0.69 116.57 121.00 1bvi h LYS 25 Ca 0.23 -0.05 -0.06 0.00 -0.85 0.00 0.00 60.65 59.92 1bvi h LYS 25 Cb 0.29 -0.19 -0.01 0.00 -0.60 0.00 0.00 32.23 31.72 1bvi h LYS 25 CO -0.01 0.57 -0.02 -0.07 -3.45 0.00 0.00 179.45 176.47 1bvi h LEU 26 N 0.88 0.62 -0.27 5.20 3.38 -1.33 -2.33 115.31 121.46 1bvi h LEU 26 Ca 0.32 -0.32 0.01 0.00 0.09 0.00 0.00 57.88 57.98 1bvi h LEU 26 Cb 0.09 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 40.65 1bvi h LEU 26 CO -0.14 0.80 0.14 -0.74 0.09 0.00 0.00 178.44 178.59 1bvi h HIS 27 N 0.43 0.27 -0.68 1.13 2.76 -0.84 0.66 115.15 118.89 1bvi h HIS 27 Ca 0.10 0.01 0.05 0.00 -2.20 0.00 0.00 60.37 58.32 1bvi h HIS 27 Cb 0.49 -0.08 -0.04 0.00 1.55 0.00 0.00 27.41 29.33 1bvi h HIS 27 CO 0.04 0.16 0.45 1.49 -1.30 0.00 0.00 177.93 178.76 1bvi h GLU 28 N 0.30 0.73 0.00 5.26 4.81 -0.83 -1.57 114.58 123.29 1bvi h GLU 28 Ca 0.11 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.29 1bvi h GLU 28 Cb 0.01 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.23 1bvi h GLU 28 CO -0.06 0.48 -0.29 -0.44 -0.73 0.00 0.00 179.01 177.97 1bvi h ASP 29 N 0.75 0.00 0.00 1.04 3.32 -0.92 -3.48 116.42 117.14 1bvi h ASP 29 Ca 0.28 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.28 1bvi h ASP 29 Cb 0.16 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.71 1bvi h ASP 29 CO -0.08 0.02 0.00 0.61 -1.72 0.00 0.00 179.24 178.07 1bvi n GLY 30 N 1.23 0.60 3.82 2.75 0.00 0.09 -5.07 105.19 108.60 1bvi n GLY 30 Ca 0.04 -0.77 -0.22 0.00 0.00 0.00 0.00 46.02 45.07 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 -1.82 2.88 0.13 1.61 2.02 -0.38 -5.02 118.70 118.11 1bvi s GLU 31 Ca 0.00 -1.10 -0.02 0.00 0.02 0.00 0.00 54.97 53.87 1bvi s GLU 31 Cb 0.00 -2.53 -0.03 0.00 0.10 0.00 0.00 34.13 31.66 1bvi s GLU 31 CO 0.00 0.37 0.08 0.95 0.02 0.00 0.00 175.26 176.68 1bvi s THR 32 N -2.16 0.11 0.02 3.63 -4.23 -1.26 -4.25 115.64 107.49 1bvi s THR 32 Ca 0.34 -1.81 -0.05 0.00 -1.18 0.00 0.00 61.69 58.98 1bvi s THR 32 Cb -0.08 -1.95 -0.01 0.00 1.34 0.00 0.00 72.50 71.80 1bvi s THR 32 CO 0.25 -0.49 0.10 0.68 -0.54 0.00 0.00 174.62 174.61 1bvi s VAL 33 N -4.02 0.11 0.00 2.29 -7.23 -0.25 -4.89 120.40 106.41 1bvi s VAL 33 Ca 0.21 -0.87 0.00 0.00 -1.81 0.00 0.00 61.98 59.51 1bvi s VAL 33 Cb 0.07 -0.57 0.00 0.00 0.56 0.00 0.00 36.38 36.43 1bvi s VAL 33 CO 0.00 -0.48 0.00 0.61 -0.31 0.00 0.00 175.10 174.92 1bvi n GLY 34 N 1.22 -0.69 0.27 2.32 0.00 -1.26 -1.25 105.19 105.80 1bvi n GLY 34 Ca -0.22 -1.66 0.15 0.00 0.00 0.00 0.00 46.02 44.30 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 0.00 -0.64 1.61 4.64 -1.88 -2.49 113.55 114.78 1bvi h SER 35 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1bvi h SER 35 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1bvi h SER 35 CO 0.00 0.08 0.00 0.59 -0.87 0.00 0.00 176.83 176.63 1bvi n ASN 36 N -3.29 3.65 -3.57 4.97 3.02 -1.26 -5.00 115.26 113.77 1bvi n ASN 36 Ca -0.01 -2.07 -0.22 0.00 -0.03 0.00 0.00 54.58 52.25 1bvi n ASN 36 Cb 0.29 -0.46 0.02 0.00 -0.61 0.00 0.00 39.78 39.02 1bvi n ASN 36 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1bvi n SER 37 N 1.34 -5.78 -4.81 6.41 7.64 -0.94 -4.78 113.62 112.71 1bvi n SER 37 Ca 0.22 -0.77 -0.37 0.00 1.01 0.00 0.00 58.87 58.95 1bvi n SER 37 Cb 0.60 -3.28 -0.06 0.00 -1.01 0.00 0.00 64.21 60.46 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 -3.20 3.74 0.21 1.43 2.02 -0.38 -3.33 117.35 117.83 1bvi s TYR 38 Ca 0.21 1.40 -0.28 0.00 -0.37 0.00 0.00 57.07 58.03 1bvi s TYR 38 Cb -0.08 -2.61 -0.09 0.00 -0.40 0.00 0.00 41.96 38.78 1bvi s TYR 38 CO 0.85 0.44 0.87 -1.25 -1.57 0.00 0.00 175.55 174.89 1bvi s PRO 39 N -1.60 4.73 0.23 -1.71 0.04 -1.26 -1.09 135.00 134.34 1bvi s PRO 39 Ca 0.38 1.35 0.10 0.00 0.04 0.00 0.00 61.00 62.87 1bvi s PRO 39 Cb -0.19 -3.27 -0.05 0.00 0.04 0.00 0.00 34.50 31.03 1bvi s PRO 39 CO 0.22 0.54 -0.18 -3.38 0.04 0.00 0.00 177.00 174.24 1bvi s HIS 40 N -1.15 2.02 0.27 0.56 -3.43 -1.15 -4.92 115.29 107.50 1bvi s HIS 40 Ca 0.39 -0.44 -0.30 0.00 -0.80 0.00 0.00 55.06 53.91 1bvi s HIS 40 Cb -0.25 -0.92 -0.13 0.00 -1.43 0.00 0.00 32.58 29.85 1bvi s HIS 40 CO 0.30 0.53 1.38 1.63 -2.00 0.00 0.00 174.74 176.57 1bvi n LYS 41 N -0.36 2.09 -3.96 -0.38 5.02 -1.26 -1.25 118.16 118.07 1bvi n LYS 41 Ca -0.08 0.74 -0.34 0.00 -2.02 0.00 0.00 58.31 56.61 1bvi n LYS 41 Cb 0.59 -2.38 -0.14 0.00 -0.02 0.00 0.00 35.03 33.08 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 -0.33 3.27 -1.20 2.13 5.04 -0.10 -4.75 117.35 121.41 1bvi s TYR 42 Ca 0.64 -2.02 0.26 0.00 -2.44 0.00 0.00 57.07 53.52 1bvi s TYR 42 Cb -0.62 -2.06 1.21 0.00 0.35 0.00 0.00 41.96 40.84 1bvi s TYR 42 CO 0.53 -0.83 1.86 0.09 -1.34 0.00 0.00 175.55 175.86 1bvi n ASN 43 N 4.56 0.00 -2.53 4.32 3.02 -1.26 -4.10 115.26 119.27 1bvi n ASN 43 Ca -0.13 0.23 -0.12 0.00 -0.03 0.00 0.00 54.58 54.53 1bvi n ASN 43 Cb 0.43 -0.40 0.06 0.00 -0.61 0.00 0.00 39.78 39.25 1bvi n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bvi n ASN 44 N -1.40 -2.62 0.23 6.41 5.15 -1.26 -4.93 115.26 116.83 1bvi n ASN 44 Ca 0.09 -0.38 0.07 0.00 -0.60 0.00 0.00 54.58 53.76 1bvi n ASN 44 Cb 0.26 -3.43 0.55 0.00 -0.53 0.00 0.00 39.78 36.63 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 -1.32 0.00 0.00 1.20 0.05 -2.00 -1.87 116.97 113.03 1bvi h TYR 45 Ca -0.37 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.41 1bvi h TYR 45 Cb 1.22 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.96 1bvi h TYR 45 CO 0.29 0.19 0.00 0.93 -1.05 0.00 0.00 178.16 178.52 1bvi h GLU 46 N 0.00 0.00 -2.69 4.88 3.07 -1.94 -3.48 114.58 114.42 1bvi h GLU 46 Ca -0.00 0.00 -0.16 0.00 -0.50 0.00 0.00 59.36 58.70 1bvi h GLU 46 Cb 0.37 0.00 0.05 0.00 -0.84 0.00 0.00 28.75 28.33 1bvi h GLU 46 CO 0.02 0.00 -0.26 0.41 -1.40 0.00 0.00 179.01 177.78 1bvi n GLY 47 N 0.50 0.32 3.75 -3.84 0.00 -0.70 -4.99 105.19 100.23 1bvi n GLY 47 Ca 0.03 -0.34 -0.41 0.00 0.00 0.00 0.00 46.02 45.30 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 -3.03 3.11 -1.50 1.61 0.08 -1.26 -4.89 117.98 112.11 1bvi s PHE 48 Ca 0.20 1.18 -0.10 0.00 0.12 0.00 0.00 56.93 58.33 1bvi s PHE 48 Cb -0.09 -3.71 0.01 0.00 -0.57 0.00 0.00 43.02 38.66 1bvi s PHE 48 CO 0.25 -2.20 2.56 -0.25 -0.10 0.00 0.00 175.22 175.48 1bvi n ASP 49 N 2.10 7.01 -4.75 1.36 8.00 -1.26 -4.97 116.55 124.03 1bvi n ASP 49 Ca 0.05 -2.80 -0.42 0.00 0.71 0.00 0.00 54.79 52.34 1bvi n ASP 49 Cb 0.41 -1.54 -0.01 0.00 -0.02 0.00 0.00 41.12 39.97 1bvi n ASP 49 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1bvi n PHE 50 N 3.92 2.86 0.23 1.24 3.72 -1.26 -4.92 117.46 123.25 1bvi n PHE 50 Ca 0.65 0.37 0.13 0.00 -0.05 0.00 0.00 57.45 58.55 1bvi n PHE 50 Cb 0.29 -2.55 0.27 0.00 -0.94 0.00 0.00 39.48 36.55 1bvi n PHE 50 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 176.76 177.48 1bvi h SER 51 N 3.73 0.00 -2.24 4.37 0.02 -1.93 -3.45 113.55 114.04 1bvi h SER 51 Ca -0.49 0.00 -0.50 0.00 -0.84 0.00 0.00 61.79 59.96 1bvi h SER 51 Cb 1.24 0.00 -0.04 0.00 0.14 0.00 0.00 62.40 63.74 1bvi h SER 51 CO 0.71 0.02 -0.50 0.68 -1.14 0.00 0.00 176.83 176.60 1bvi s VAL 52 N -3.30 4.66 0.49 2.27 -7.23 -1.26 -5.12 120.40 110.92 1bvi s VAL 52 Ca 0.06 -1.27 -0.08 0.00 -1.81 0.00 0.00 61.98 58.87 1bvi s VAL 52 Cb 0.06 -3.51 -0.05 0.00 0.56 0.00 0.00 36.38 33.44 1bvi s VAL 52 CO 0.65 -0.32 0.84 -0.94 -0.31 0.00 0.00 175.10 175.02 1bvi s SER 53 N -3.81 6.34 0.95 4.85 1.04 -1.26 -5.06 113.70 116.75 1bvi s SER 53 Ca 0.33 1.11 -0.14 0.00 0.48 0.00 0.00 55.95 57.73 1bvi s SER 53 Cb -0.08 -2.33 0.17 0.00 0.10 0.00 0.00 66.02 63.88 1bvi s SER 53 CO 0.26 -0.59 1.20 -0.94 0.98 0.00 0.00 173.24 174.15 1bvi s SER 54 N -3.82 3.23 0.41 7.02 1.04 -1.26 -4.72 113.70 115.59 1bvi s SER 54 Ca 0.50 0.65 -0.25 0.00 0.48 0.00 0.00 55.95 57.33 1bvi s SER 54 Cb -0.10 -0.98 -0.08 0.00 0.10 0.00 0.00 66.02 64.95 1bvi s SER 54 CO 0.43 -2.70 1.22 -2.16 0.98 0.00 0.00 173.24 171.01 1bvi s PRO 55 N -5.57 3.96 0.12 4.02 0.04 -1.26 -4.86 135.00 131.46 1bvi s PRO 55 Ca 0.68 1.95 0.03 0.00 0.04 0.00 0.00 61.00 63.70 1bvi s PRO 55 Cb -0.10 -2.66 -0.04 0.00 0.04 0.00 0.00 34.50 31.74 1bvi s PRO 55 CO 0.53 -0.43 0.15 0.71 0.04 0.00 0.00 177.00 178.00 1bvi s TYR 56 N -1.37 3.27 0.00 0.56 2.02 -1.26 -2.97 117.35 117.60 1bvi s TYR 56 Ca 0.58 0.08 0.01 0.00 -0.37 0.00 0.00 57.07 57.37 1bvi s TYR 56 Cb -0.33 -1.61 -0.00 0.00 -0.40 0.00 0.00 41.96 39.61 1bvi s TYR 56 CO 0.42 0.53 -0.03 0.71 -1.57 0.00 0.00 175.55 175.60 1bvi s TYR 57 N -1.59 0.31 -0.11 2.71 1.51 0.27 -0.93 117.35 119.52 1bvi s TYR 57 Ca 0.32 -0.10 -0.04 0.00 -1.01 0.00 0.00 57.07 56.24 1bvi s TYR 57 Cb -0.11 -0.20 -0.04 0.00 -0.11 0.00 0.00 41.96 41.50 1bvi s TYR 57 CO 0.24 -0.02 0.04 -1.83 -1.11 0.00 0.00 175.55 172.88 1bvi s GLU 58 N -0.21 3.28 -0.03 -0.62 -1.05 -0.38 -1.49 118.70 118.21 1bvi s GLU 58 Ca -0.00 -0.34 0.01 0.00 -0.15 0.00 0.00 54.97 54.50 1bvi s GLU 58 Cb -0.02 -2.96 0.01 0.00 -0.44 0.00 0.00 34.13 30.72 1bvi s GLU 58 CO -0.00 0.63 -0.05 -0.46 0.95 0.00 0.00 175.26 176.33 1bvi s TRP 59 N -0.66 0.68 0.34 4.83 -0.11 -0.21 -2.91 118.94 120.90 1bvi s TRP 59 Ca 0.11 -0.16 -0.28 0.00 1.22 0.00 0.00 56.10 56.99 1bvi s TRP 59 Cb -0.12 -0.55 -0.10 0.00 -1.50 0.00 0.00 33.47 31.20 1bvi s TRP 59 CO 0.02 -0.12 1.33 -2.14 -4.62 0.00 0.00 176.95 171.42 1bvi s PRO 60 N 0.50 4.29 -0.12 5.86 0.02 -1.26 -0.27 135.00 144.03 1bvi s PRO 60 Ca -0.06 2.26 0.03 0.00 0.02 0.00 0.00 61.00 63.24 1bvi s PRO 60 Cb -0.10 -3.03 0.01 0.00 0.02 0.00 0.00 34.50 31.40 1bvi s PRO 60 CO 0.00 -0.26 -0.21 -1.50 -0.33 0.00 0.00 177.00 174.70 1bvi s ILE 61 N -1.15 1.92 -0.07 2.83 2.07 -0.79 -4.56 121.20 121.45 1bvi s ILE 61 Ca 0.50 -0.92 -0.13 0.00 -1.41 0.00 0.00 60.65 58.69 1bvi s ILE 61 Cb -0.40 -1.69 -0.05 0.00 0.13 0.00 0.00 42.46 40.44 1bvi s ILE 61 CO 0.54 0.53 0.34 -0.76 -1.91 0.00 0.00 174.94 173.67 1bvi s LEU 62 N 0.65 4.39 0.56 8.50 1.43 -1.26 -4.43 118.68 128.51 1bvi s LEU 62 Ca -0.12 0.75 0.27 0.00 -1.03 0.00 0.00 54.13 54.00 1bvi s LEU 62 Cb -0.16 -2.45 1.63 0.00 0.03 0.00 0.00 46.19 45.23 1bvi s LEU 62 CO 0.03 0.26 2.18 0.77 0.23 0.00 0.00 176.35 179.81 1bvi h SER 63 N 5.42 0.00 0.50 2.29 4.64 -1.96 -1.15 113.55 123.29 1bvi h SER 63 Ca -0.49 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 1bvi h SER 63 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1bvi h SER 63 CO 0.66 0.05 0.00 -1.54 -0.87 0.00 0.00 176.83 175.12 1bvi n SER 64 N -3.88 0.00 0.00 4.97 3.41 -1.26 -4.89 113.62 111.97 1bvi n SER 64 Ca -0.03 -0.16 0.00 0.00 -0.26 0.00 0.00 58.87 58.42 1bvi n SER 64 Cb 0.14 -0.27 0.00 0.00 -0.26 0.00 0.00 64.21 63.82 1bvi n SER 64 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1bvi n GLY 65 N 1.10 2.50 3.77 5.00 0.00 -0.43 -5.03 105.19 112.10 1bvi n GLY 65 Ca 0.14 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.79 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 -1.97 5.80 0.01 1.61 1.01 -1.26 -4.95 116.67 116.93 1bvi s ASP 66 Ca 0.00 2.37 -0.29 0.00 0.71 0.00 0.00 52.55 55.35 1bvi s ASP 66 Cb 0.00 -2.60 -0.04 0.00 1.01 0.00 0.00 42.92 41.29 1bvi s ASP 66 CO 0.00 -1.17 0.92 -0.69 0.21 0.00 0.00 175.17 174.44 1bvi s VAL 67 N -1.55 4.82 0.23 -1.27 1.01 -1.26 -4.16 120.40 118.22 1bvi s VAL 67 Ca 0.68 1.95 -0.32 0.00 0.00 0.00 0.00 61.98 64.29 1bvi s VAL 67 Cb -0.30 -4.27 -0.12 0.00 0.00 0.00 0.00 36.38 31.69 1bvi s VAL 67 CO 0.35 0.22 1.68 0.00 0.00 0.00 0.00 175.10 177.35 1bvi n TYR 68 N 3.59 2.76 -2.49 5.22 9.36 -1.26 -4.92 117.16 129.42 1bvi n TYR 68 Ca 0.04 0.11 0.04 0.00 3.32 0.00 0.00 57.90 61.40 1bvi n TYR 68 Cb 0.51 -2.65 0.02 0.00 -0.63 0.00 0.00 39.34 36.59 1bvi n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 1bvi n SER 69 N 3.47 0.97 0.00 2.98 3.41 -1.26 -5.02 113.62 118.17 1bvi n SER 69 Ca 0.14 -2.00 0.00 0.00 -0.26 0.00 0.00 58.87 56.75 1bvi n SER 69 Cb 0.35 -0.29 0.00 0.00 -0.26 0.00 0.00 64.21 64.01 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 0.49 1.85 0.00 5.00 0.00 -1.26 -4.86 105.19 106.41 1bvi n GLY 70 Ca 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.08 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 0.50 3.71 -0.02 0.00 -1.26 -4.31 105.19 103.81 1bvi n GLY 71 Ca 0.00 -1.36 -0.42 0.00 0.00 0.00 0.00 46.02 44.24 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 -1.09 7.17 0.38 1.61 0.15 -1.26 -4.83 113.70 115.83 1bvi s SER 72 Ca 0.00 1.87 0.26 0.00 0.70 0.00 0.00 55.95 58.78 1bvi s SER 72 Cb 0.00 -2.57 0.76 0.00 -1.71 0.00 0.00 66.02 62.50 1bvi s SER 72 CO 0.00 -0.41 1.75 1.55 1.20 0.00 0.00 173.24 177.32 1bvi h PRO 73 N 6.87 0.00 0.00 5.44 0.13 -1.99 -3.50 132.00 138.96 1bvi h PRO 73 Ca -0.40 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.73 1bvi h PRO 73 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 1bvi h PRO 73 CO 0.80 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.98 1bvi n GLY 74 N 0.79 -1.66 0.04 1.56 0.00 -1.26 -4.46 105.19 100.20 1bvi n GLY 74 Ca 0.03 -1.34 0.11 0.00 0.00 0.00 0.00 46.02 44.83 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 1.19 2.86 -2.38 4.61 0.00 -1.26 -4.98 120.51 120.55 1bvi n ALA 75 Ca 0.00 -0.43 -0.38 0.00 0.00 0.00 0.00 53.44 52.63 1bvi n ALA 75 Cb 0.00 -0.87 -0.06 0.00 0.00 0.00 0.00 19.45 18.52 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 -4.64 6.92 0.01 0.00 1.01 -1.26 -0.85 116.67 117.86 1bvi s ASP 76 Ca -0.04 1.11 0.00 0.00 0.71 0.00 0.00 52.55 54.33 1bvi s ASP 76 Cb 0.13 -2.30 -0.01 0.00 1.01 0.00 0.00 42.92 41.75 1bvi s ASP 76 CO 0.87 0.26 -0.02 -0.13 0.21 0.00 0.00 175.17 176.35 1bvi s ARG 77 N -1.28 0.20 -0.11 8.23 1.81 -0.03 -1.89 118.95 125.88 1bvi s ARG 77 Ca 0.29 -0.37 -0.03 0.00 -1.72 0.00 0.00 55.73 53.90 1bvi s ARG 77 Cb -0.17 0.03 -0.03 0.00 -0.45 0.00 0.00 34.95 34.33 1bvi s ARG 77 CO 0.17 -0.02 0.01 0.14 -0.68 0.00 0.00 175.30 174.92 1bvi s VAL 78 N -0.85 4.36 -0.21 3.52 -7.23 0.63 -1.23 120.40 119.40 1bvi s VAL 78 Ca -0.09 -0.22 -0.03 0.00 -1.81 0.00 0.00 61.98 59.83 1bvi s VAL 78 Cb -0.06 -2.86 -0.01 0.00 0.56 0.00 0.00 36.38 34.01 1bvi s VAL 78 CO -0.01 0.58 -0.07 -0.69 -0.31 0.00 0.00 175.10 174.60 1bvi s VAL 79 N -0.60 3.22 0.21 1.32 1.01 0.60 -1.05 120.40 125.12 1bvi s VAL 79 Ca 0.10 -0.55 0.08 0.00 0.00 0.00 0.00 61.98 61.61 1bvi s VAL 79 Cb -0.12 -2.45 -0.05 0.00 0.00 0.00 0.00 36.38 33.77 1bvi s VAL 79 CO 0.02 0.45 -0.13 0.72 0.00 0.00 0.00 175.10 176.16 1bvi s PHE 80 N 1.32 1.74 0.56 5.22 -0.12 -0.55 -0.07 117.98 126.07 1bvi s PHE 80 Ca 0.04 -0.59 0.07 0.00 -0.05 0.00 0.00 56.93 56.40 1bvi s PHE 80 Cb -0.14 -0.83 0.06 0.00 -0.63 0.00 0.00 43.02 41.47 1bvi s PHE 80 CO -0.03 0.35 0.57 0.54 -0.05 0.00 0.00 175.22 176.60 1bvi s ASN 81 N -3.33 4.83 0.64 1.98 2.20 -0.49 -0.56 114.94 120.21 1bvi s ASN 81 Ca 0.23 -1.07 0.38 0.00 -0.94 0.00 0.00 52.86 51.46 1bvi s ASN 81 Cb -0.00 0.37 2.12 0.00 -2.00 0.00 0.00 41.25 41.74 1bvi s ASN 81 CO 0.08 -1.21 2.28 -0.08 -2.94 0.00 0.00 177.10 175.22 1bvi h GLU 82 N 0.50 0.00 -0.16 3.55 4.81 -1.82 -1.21 114.58 120.25 1bvi h GLU 82 Ca -0.34 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 58.89 1bvi h GLU 82 Cb 1.30 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.68 1bvi h GLU 82 CO 0.50 0.00 0.00 0.09 -0.73 0.00 0.00 179.01 178.87 1bvi n ASN 83 N -3.35 1.34 -2.99 1.04 3.02 -1.26 -4.90 115.26 108.16 1bvi n ASN 83 Ca -0.02 -1.71 -0.20 0.00 -0.03 0.00 0.00 54.58 52.62 1bvi n ASN 83 Cb 0.13 -0.10 0.06 0.00 -0.61 0.00 0.00 39.78 39.26 1bvi n ASN 83 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1bvi n ASN 84 N 0.13 -5.59 -4.61 6.41 5.15 -0.46 -5.01 115.26 111.27 1bvi n ASN 84 Ca 0.15 -0.42 -0.33 0.00 -0.60 0.00 0.00 54.58 53.37 1bvi n ASN 84 Cb 0.27 -4.22 -0.10 0.00 -0.53 0.00 0.00 39.78 35.19 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 -6.03 2.70 -0.05 1.20 -0.21 -1.25 -4.94 119.66 111.08 1bvi s GLN 85 Ca 0.46 -0.61 -0.30 0.00 0.02 0.00 0.00 55.36 54.94 1bvi s GLN 85 Cb -0.20 -2.59 -0.03 0.00 1.00 0.00 0.00 33.01 31.19 1bvi s GLN 85 CO 0.57 0.64 1.12 -1.17 -2.12 0.00 0.00 175.29 174.33 1bvi s LEU 86 N -1.14 4.29 -0.18 2.90 2.96 -1.26 -1.40 118.68 124.85 1bvi s LEU 86 Ca 0.15 1.74 -0.10 0.00 -0.22 0.00 0.00 54.13 55.70 1bvi s LEU 86 Cb -0.11 -3.56 -0.21 0.00 0.50 0.00 0.00 46.19 42.81 1bvi s LEU 86 CO 0.05 -0.50 0.14 0.00 -1.32 0.00 0.00 176.35 174.72 1bvi n ALA 87 N 4.88 0.99 0.00 5.97 0.00 0.90 -4.87 120.51 128.39 1bvi n ALA 87 Ca 0.10 -0.71 0.00 0.00 0.00 0.00 0.00 53.44 52.82 1bvi n ALA 87 Cb 0.47 -0.46 0.00 0.00 0.00 0.00 0.00 19.45 19.46 1bvi n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1bvi n GLY 88 N 1.82 -0.31 3.09 0.00 0.00 -0.98 -4.71 105.19 104.09 1bvi n GLY 88 Ca -0.37 -0.99 -0.31 0.00 0.00 0.00 0.00 46.02 44.34 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 1.83 0.31 1.61 1.01 -1.26 -0.29 120.40 121.61 1bvi s VAL 89 Ca 0.00 -0.81 0.04 0.00 0.00 0.00 0.00 61.98 61.21 1bvi s VAL 89 Cb 0.00 -1.67 -0.06 0.00 0.00 0.00 0.00 36.38 34.65 1bvi s VAL 89 CO 0.00 0.50 0.04 0.27 0.00 0.00 0.00 175.10 175.92 1bvi s ILE 90 N 1.23 1.19 0.00 2.22 -4.36 -0.36 -1.41 121.20 119.71 1bvi s ILE 90 Ca 0.01 -2.01 -0.16 0.00 -0.26 0.00 0.00 60.65 58.23 1bvi s ILE 90 Cb -0.14 -2.72 0.03 0.00 1.25 0.00 0.00 42.46 40.88 1bvi s ILE 90 CO -0.09 -0.05 0.35 0.28 0.24 0.00 0.00 174.94 175.67 1bvi s THR 91 N -3.30 0.06 -0.23 8.37 -1.32 -0.35 -0.85 115.64 118.02 1bvi s THR 91 Ca 0.35 -0.47 0.20 0.00 -1.21 0.00 0.00 61.69 60.56 1bvi s THR 91 Cb 0.08 -0.76 0.20 0.00 -1.51 0.00 0.00 72.50 70.51 1bvi s THR 91 CO 0.15 -0.26 1.57 0.45 -2.21 0.00 0.00 174.62 174.31 1bvi h HIS 92 N 3.55 0.00 -2.37 9.09 3.86 -1.15 -1.46 115.15 126.66 1bvi h HIS 92 Ca -0.30 0.00 -0.54 0.00 -1.16 0.00 0.00 60.37 58.37 1bvi h HIS 92 Cb 1.18 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.68 1bvi h HIS 92 CO 0.48 0.26 1.17 2.41 0.86 0.00 0.00 177.93 183.11 1bvi n THR 93 N -3.19 0.59 -0.70 2.45 -1.04 -1.26 -1.89 114.28 109.24 1bvi n THR 93 Ca 0.03 -0.11 0.00 0.00 -2.04 0.00 0.00 64.05 61.93 1bvi n THR 93 Cb 0.61 -2.19 0.00 0.00 -1.82 0.00 0.00 70.33 66.93 1bvi n THR 93 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1bvi n GLY 94 N 4.40 0.94 3.81 3.41 0.00 -1.26 -4.79 105.19 111.71 1bvi n GLY 94 Ca 0.20 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.85 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 -3.44 3.74 0.36 4.61 0.00 -0.79 -5.00 121.76 121.23 1bvi s ALA 95 Ca 0.00 -0.50 -0.26 0.00 0.00 0.00 0.00 51.96 51.20 1bvi s ALA 95 Cb 0.00 -2.20 -0.09 0.00 0.00 0.00 0.00 23.12 20.83 1bvi s ALA 95 CO 0.00 0.39 1.12 -1.54 0.00 0.00 0.00 175.76 175.72 1bvi s SER 96 N -0.47 6.84 -1.08 0.00 1.04 -1.26 -3.18 113.70 115.59 1bvi s SER 96 Ca 0.17 2.24 0.00 0.00 0.48 0.00 0.00 55.95 58.84 1bvi s SER 96 Cb -0.13 -2.61 0.00 0.00 0.10 0.00 0.00 66.02 63.38 1bvi s SER 96 CO 0.05 -0.45 0.00 0.61 0.98 0.00 0.00 173.24 174.44 1bvi n GLY 97 N 0.73 1.11 2.67 7.32 0.00 -1.26 -2.59 105.19 113.17 1bvi n GLY 97 Ca 0.03 -0.27 -0.18 0.00 0.00 0.00 0.00 46.02 45.59 1bvi n GLY 97 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1bvi n ASN 98 N -0.35 -5.28 -1.99 1.61 4.05 -1.19 -5.02 115.26 107.09 1bvi n ASN 98 Ca -0.10 -0.18 0.00 0.00 0.45 0.00 0.00 54.58 54.75 1bvi n ASN 98 Cb 0.42 -4.18 0.00 0.00 1.23 0.00 0.00 39.78 37.25 1bvi n ASN 98 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 177.26 174.80 1bvi n ASN 99 N -1.65 0.00 -4.26 1.20 3.02 -1.07 -4.94 115.26 107.56 1bvi n ASN 99 Ca -0.12 0.00 -0.21 0.00 -0.03 0.00 0.00 54.58 54.22 1bvi n ASN 99 Cb 0.62 0.00 -0.12 0.00 -0.61 0.00 0.00 39.78 39.67 1bvi n ASN 99 CO 0.00 0.00 0.00 -0.36 -2.62 0.00 0.00 177.26 174.28 1bvi s PHE 100 N 0.96 1.58 0.09 3.10 0.08 -1.26 -4.15 117.98 118.38 1bvi s PHE 100 Ca 0.00 -0.47 0.04 0.00 0.12 0.00 0.00 56.93 56.62 1bvi s PHE 100 Cb 0.00 -0.85 -0.04 0.00 -0.57 0.00 0.00 43.02 41.57 1bvi s PHE 100 CO 0.00 0.19 -0.10 0.14 -0.10 0.00 0.00 175.22 175.35 1bvi s VAL 101 N -1.61 0.93 0.46 -0.44 -7.23 -0.55 -4.94 120.40 107.03 1bvi s VAL 101 Ca 0.07 -1.62 -0.20 0.00 -1.81 0.00 0.00 61.98 58.42 1bvi s VAL 101 Cb -0.08 -1.34 -0.09 0.00 0.56 0.00 0.00 36.38 35.43 1bvi s VAL 101 CO 0.04 -0.55 0.99 -1.83 -0.31 0.00 0.00 175.10 173.44 1bvi s GLU 102 N -2.75 4.00 -0.06 4.82 1.03 -1.26 -1.21 118.70 123.27 1bvi s GLU 102 Ca 0.05 1.22 -0.19 0.00 0.03 0.00 0.00 54.97 56.08 1bvi s GLU 102 Cb -0.03 -2.14 -0.05 0.00 -0.80 0.00 0.00 34.13 31.12 1bvi s GLU 102 CO -0.00 -0.24 0.51 0.00 -1.33 0.00 0.00 175.26 174.20