#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pwk s SER 2 N 0.00 -0.12 -1.34 7.83 0.15 -1.26 -5.03 113.70 113.93 1pwk s SER 2 Ca 0.00 -1.72 -0.06 0.00 0.70 0.00 0.00 55.95 54.87 1pwk s SER 2 Cb 0.00 1.07 0.11 0.00 -1.71 0.00 0.00 66.02 65.49 1pwk s SER 2 CO 0.00 -0.16 2.42 -0.67 1.20 0.00 0.00 173.24 176.02 1pwk n ASP 3 N 3.66 8.07 -2.65 5.45 -0.08 -1.26 -4.41 116.55 125.33 1pwk n ASP 3 Ca 0.16 -3.11 -0.04 0.00 -1.51 0.00 0.00 54.79 50.30 1pwk n ASP 3 Cb 0.51 -1.37 0.08 0.00 2.34 0.00 0.00 41.12 42.67 1pwk n ASP 3 CO 0.00 0.00 0.00 -2.11 0.12 0.00 0.00 177.20 175.21 1pwk n ARG 4 N 1.85 0.02 0.00 -0.67 1.85 -1.26 -5.10 116.66 113.35 1pwk n ARG 4 Ca 0.63 -0.53 0.00 0.00 -1.00 0.00 0.00 57.85 56.96 1pwk n ARG 4 Cb 0.25 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.66 1pwk n ARG 4 CO 0.00 0.00 0.00 1.63 -0.01 0.00 0.00 177.63 179.25 1pwk n LYS 5 N 1.57 0.00 -2.92 2.89 5.02 -1.26 -4.97 118.16 118.49 1pwk n LYS 5 Ca 0.01 0.03 -0.06 0.00 -2.02 0.00 0.00 58.31 56.27 1pwk n LYS 5 Cb 0.71 -0.67 0.01 0.00 -0.02 0.00 0.00 35.03 35.06 1pwk n LYS 5 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1pwk n ALA 6 N -2.16 -2.86 -2.21 7.82 0.00 -1.25 -4.85 120.51 115.00 1pwk n ALA 6 Ca 0.00 0.83 -0.10 0.00 0.00 0.00 0.00 53.44 54.17 1pwk n ALA 6 Cb 0.00 -3.11 -0.10 0.00 0.00 0.00 0.00 19.45 16.24 1pwk n ALA 6 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 1pwk s VAL 7 N -2.72 0.57 0.02 0.00 1.01 0.34 -4.93 120.40 114.69 1pwk s VAL 7 Ca 0.18 -1.84 -0.15 0.00 0.00 0.00 0.00 61.98 60.17 1pwk s VAL 7 Cb -0.05 -1.56 -0.06 0.00 0.00 0.00 0.00 36.38 34.71 1pwk s VAL 7 CO 0.77 -0.87 0.44 -0.63 0.00 0.00 0.00 175.10 174.80 1pwk s ILE 8 N -3.52 4.99 -0.01 2.22 1.01 -1.26 0.20 121.20 124.83 1pwk s ILE 8 Ca 0.09 0.85 -0.00 0.00 0.00 0.00 0.00 60.65 61.59 1pwk s ILE 8 Cb 0.05 -3.73 -0.00 0.00 0.01 0.00 0.00 42.46 38.79 1pwk s ILE 8 CO -0.06 0.53 -0.01 0.50 0.00 0.00 0.00 174.94 175.91 1pwk h LYS 9 N 4.53 0.00 -3.37 2.79 3.64 -1.39 -3.45 116.57 119.32 1pwk h LYS 9 Ca -0.51 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 58.84 1pwk h LYS 9 Cb 1.22 0.00 -0.10 0.00 -0.41 0.00 0.00 32.23 32.93 1pwk h LYS 9 CO 0.62 0.00 -0.00 0.54 -2.27 0.00 0.00 179.45 178.34 1pwk s ASN 10 N -3.56 -0.22 -0.30 4.20 4.22 -1.08 -5.02 114.94 113.17 1pwk s ASN 10 Ca -0.01 -0.54 -0.09 0.00 -2.14 0.00 0.00 52.86 50.09 1pwk s ASN 10 Cb 0.00 0.57 0.14 0.00 1.28 0.00 0.00 41.25 43.24 1pwk s ASN 10 CO 0.01 -1.05 0.66 0.00 -2.04 0.00 0.00 177.10 174.68 1pwk s ALA 11 N -3.89 -2.13 -0.61 3.54 0.00 -1.26 0.29 121.76 117.69 1pwk s ALA 11 Ca 0.11 2.23 0.00 0.00 0.00 0.00 0.00 51.96 54.30 1pwk s ALA 11 Cb -0.01 -1.87 0.43 0.00 0.00 0.00 0.00 23.12 21.67 1pwk s ALA 11 CO -0.02 -1.01 1.78 -0.25 0.00 0.00 0.00 175.76 176.26 1pwk n ASP 12 N 5.43 6.84 -4.97 0.00 8.00 0.21 -4.96 116.55 127.10 1pwk n ASP 12 Ca -0.10 -3.79 -0.23 0.00 0.71 0.00 0.00 54.79 51.39 1pwk n ASP 12 Cb 0.50 -0.82 0.03 0.00 -0.02 0.00 0.00 41.12 40.80 1pwk n ASP 12 CO 0.00 0.00 0.00 -0.04 -0.39 0.00 0.00 177.20 176.77 1pwk s MET 13 N -3.81 2.29 0.12 -1.24 -1.94 -1.23 -3.74 119.30 109.74 1pwk s MET 13 Ca 0.58 -1.82 -0.20 0.00 -1.71 0.00 0.00 55.69 52.54 1pwk s MET 13 Cb 0.46 -2.38 -0.07 0.00 2.01 0.00 0.00 34.83 34.86 1pwk s MET 13 CO -0.11 -0.73 1.75 0.77 -0.01 0.00 0.00 175.02 176.69 1pwk h SER 14 N 0.47 0.09 0.00 3.03 0.02 -1.95 -3.47 113.55 111.73 1pwk h SER 14 Ca -0.33 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.63 1pwk h SER 14 Cb 1.30 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.83 1pwk h SER 14 CO 0.49 0.08 0.00 -1.84 -1.14 0.00 0.00 176.83 174.41 1pwk n GLU 15 N -5.04 0.00 0.19 3.45 0.28 -1.26 -4.95 120.64 113.31 1pwk n GLU 15 Ca -0.04 0.00 0.13 0.00 -0.16 0.00 0.00 57.16 57.10 1pwk n GLU 15 Cb 0.06 0.00 0.65 0.00 1.43 0.00 0.00 31.44 33.58 1pwk n GLU 15 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 177.13 176.53 1pwk h ASP 16 N 1.85 0.00 0.09 -1.84 3.32 -1.99 -1.39 116.42 116.46 1pwk h ASP 16 Ca 0.00 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.71 1pwk h ASP 16 Cb 0.00 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.52 1pwk h ASP 16 CO 0.00 0.00 -1.87 0.23 -1.72 0.00 0.00 179.24 175.88 1pwk n MET 17 N -2.44 0.71 0.30 3.56 2.81 -1.26 -1.80 117.12 119.00 1pwk n MET 17 Ca -0.00 0.33 0.20 0.00 -1.81 0.00 0.00 57.70 56.41 1pwk n MET 17 Cb 0.13 -1.70 0.97 0.00 -0.71 0.00 0.00 33.22 31.91 1pwk n MET 17 CO 0.00 0.00 0.00 -0.56 1.51 0.00 0.00 175.97 176.92 1pwk h GLN 18 N -0.20 0.00 0.02 0.03 3.07 -1.85 1.48 115.11 117.66 1pwk h GLN 18 Ca -0.42 0.00 -0.16 0.00 0.09 0.00 0.00 58.65 58.16 1pwk h GLN 18 Cb 1.85 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 29.39 1pwk h GLN 18 CO -0.00 0.00 -0.83 1.96 0.09 0.00 0.00 178.83 180.05 1pwk h GLN 19 N 0.00 0.04 0.00 0.06 4.20 -1.35 -2.44 115.11 115.62 1pwk h GLN 19 Ca 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.64 1pwk h GLN 19 Cb 0.21 0.03 0.00 0.00 0.30 0.00 0.00 27.48 28.02 1pwk h GLN 19 CO 0.00 1.03 0.00 -0.44 -0.67 0.00 0.00 178.83 178.75 1pwk h ASP 20 N -0.89 0.00 0.06 1.46 3.32 -0.87 -1.95 116.42 117.55 1pwk h ASP 20 Ca -0.22 0.00 -0.08 0.00 0.02 0.00 0.00 57.03 56.75 1pwk h ASP 20 Cb 1.27 0.00 0.01 0.00 0.22 0.00 0.00 39.33 40.83 1pwk h ASP 20 CO -0.09 0.00 -0.37 0.00 -1.72 0.00 0.00 179.24 177.06 1pwk h ALA 21 N 2.03 -0.03 -0.01 3.45 0.00 0.20 0.34 119.26 125.23 1pwk h ALA 21 Ca 0.00 -0.58 -0.01 0.00 0.00 0.00 0.00 54.91 54.32 1pwk h ALA 21 Cb 0.52 0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 1pwk h ALA 21 CO 0.00 0.17 -0.05 0.28 0.00 0.00 0.00 179.25 179.65 1pwk h VAL 22 N -0.68 1.04 0.00 0.00 2.07 -1.25 1.06 116.25 118.49 1pwk h VAL 22 Ca -0.06 -0.18 -0.02 0.00 0.82 0.00 0.00 66.70 67.25 1pwk h VAL 22 Cb 1.27 1.09 -0.00 0.00 -1.52 0.00 0.00 31.29 32.12 1pwk h VAL 22 CO 0.07 0.05 -0.16 0.44 0.02 0.00 0.00 177.57 178.00 1pwk h ASP 23 N 0.01 0.00 0.00 0.57 3.32 -1.38 -0.44 116.42 118.50 1pwk h ASP 23 Ca 0.00 -0.58 0.00 0.00 0.02 0.00 0.00 57.03 56.47 1pwk h ASP 23 Cb 0.09 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.64 1pwk h ASP 23 CO 0.01 0.88 0.02 0.00 -1.72 0.00 0.00 179.24 178.43 1pwk h ALA 25 N 1.95 0.21 -0.14 0.00 0.00 0.12 -1.31 119.26 120.08 1pwk h ALA 25 Ca 0.00 -1.14 -0.10 0.00 0.00 0.00 0.00 54.91 53.67 1pwk h ALA 25 Cb 0.05 0.41 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1pwk h ALA 25 CO 0.00 1.08 -0.29 1.15 0.00 0.00 0.00 179.25 181.19 1pwk h THR 26 N 0.09 1.37 -0.15 0.00 2.02 0.96 -1.61 112.91 115.59 1pwk h THR 26 Ca -0.31 -1.56 -0.15 0.00 0.77 0.00 0.00 66.41 65.16 1pwk h THR 26 Cb 2.07 2.03 -0.01 0.00 -1.74 0.00 0.00 68.15 70.50 1pwk h THR 26 CO 0.17 0.46 -0.54 1.56 0.37 0.00 0.00 175.52 177.54 1pwk h GLN 27 N 0.04 0.44 -0.36 6.66 7.50 -0.34 -0.76 115.11 128.29 1pwk h GLN 27 Ca 0.00 -0.27 -0.05 0.00 0.50 0.00 0.00 58.65 58.83 1pwk h GLN 27 Cb 0.88 0.03 -0.02 0.00 0.05 0.00 0.00 27.48 28.43 1pwk h GLN 27 CO 0.06 0.87 0.00 0.00 -1.50 0.00 0.00 178.83 178.27 1pwk h ALA 28 N 1.07 1.33 0.00 3.87 0.00 -1.20 0.93 119.26 125.26 1pwk h ALA 28 Ca 0.01 -0.21 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 1pwk h ALA 28 Cb 1.06 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1pwk h ALA 28 CO 0.10 0.46 -0.43 0.52 0.00 0.00 0.00 179.25 179.89 1pwk h MET 29 N 0.54 0.00 0.14 0.00 2.86 -1.04 0.45 114.93 117.88 1pwk h MET 29 Ca 0.12 0.00 -0.33 0.00 -2.06 0.00 0.00 59.70 57.42 1pwk h MET 29 Cb 0.34 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.00 1pwk h MET 29 CO 0.01 0.23 -1.71 0.93 1.06 0.00 0.00 176.91 177.43 1pwk h GLU 30 N 0.00 0.29 0.13 1.72 5.08 -0.45 -3.37 114.58 117.99 1pwk h GLU 30 Ca -0.02 -0.49 -0.31 0.00 -1.00 0.00 0.00 59.36 57.54 1pwk h GLU 30 Cb 1.21 0.18 -0.00 0.00 0.50 0.00 0.00 28.75 30.64 1pwk h GLU 30 CO 0.03 1.16 -1.57 -0.22 -1.00 0.00 0.00 179.01 177.41 1pwk h LYS 31 N 0.08 0.28 -5.41 2.33 1.63 0.79 -3.46 116.57 112.82 1pwk h LYS 31 Ca -0.32 -0.48 -0.59 0.00 -0.85 0.00 0.00 60.65 58.41 1pwk h LYS 31 Cb 2.05 0.18 -0.31 0.00 -0.60 0.00 0.00 32.23 33.54 1pwk h LYS 31 CO 0.15 1.15 -0.85 0.71 -3.45 0.00 0.00 179.45 177.16 1pwk s TYR 32 N -2.61 1.89 -0.76 1.91 2.02 0.16 -5.01 117.35 114.94 1pwk s TYR 32 Ca -0.10 -0.57 0.10 0.00 -0.37 0.00 0.00 57.07 56.13 1pwk s TYR 32 Cb 0.06 -1.27 0.28 0.00 -0.40 0.00 0.00 41.96 40.64 1pwk s TYR 32 CO 0.86 -0.19 1.23 0.09 -1.57 0.00 0.00 175.55 175.96 1pwk n ASN 33 N 3.16 2.85 -1.51 2.29 5.03 -1.26 -3.38 115.26 122.43 1pwk n ASN 33 Ca -0.18 -2.06 0.00 0.00 0.87 0.00 0.00 54.58 53.21 1pwk n ASN 33 Cb 0.53 -0.22 0.00 0.00 -1.02 0.00 0.00 39.78 39.07 1pwk n ASN 33 CO 0.00 0.00 0.00 -0.38 -1.83 0.00 0.00 177.26 175.05 1pwk n ILE 34 N 0.32 0.00 0.00 2.41 5.41 -1.26 -5.06 119.36 121.18 1pwk n ILE 34 Ca 0.11 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.86 1pwk n ILE 34 Cb 0.43 -1.49 0.00 0.00 -0.71 0.00 0.00 39.64 37.87 1pwk n ILE 34 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1pwk n GLU 35 N -0.10 3.28 0.09 0.38 -0.58 -1.26 -4.42 120.64 118.03 1pwk n GLU 35 Ca 0.00 0.00 0.12 0.00 -0.42 0.00 0.00 57.16 56.86 1pwk n GLU 35 Cb 0.00 -0.92 0.06 0.00 -0.57 0.00 0.00 31.44 30.01 1pwk n GLU 35 CO 0.00 0.00 0.00 1.57 -0.48 0.00 0.00 177.13 178.22 1pwk h LYS 36 N 0.00 0.00 0.00 3.49 2.10 -1.98 -3.16 116.57 117.02 1pwk h LYS 36 Ca 0.00 0.00 -0.21 0.00 -2.00 0.00 0.00 60.65 58.44 1pwk h LYS 36 Cb 0.84 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.13 1pwk h LYS 36 CO 0.00 0.00 -1.55 -0.25 -2.00 0.00 0.00 179.45 175.65 1pwk n ASP 37 N -2.45 0.83 0.04 7.07 9.92 -1.26 -1.59 116.55 129.11 1pwk n ASP 37 Ca 0.01 0.38 -0.08 0.00 -0.53 0.00 0.00 54.79 54.57 1pwk n ASP 37 Cb 0.51 0.12 0.07 0.00 -0.64 0.00 0.00 41.12 41.18 1pwk n ASP 37 CO 0.00 0.00 0.00 0.40 0.13 0.00 0.00 177.20 177.73 1pwk h ILE 38 N 0.00 1.35 0.00 0.53 1.08 -1.77 1.29 117.51 119.99 1pwk h ILE 38 Ca -0.21 -1.93 -0.17 0.00 -0.39 0.00 0.00 64.86 62.16 1pwk h ILE 38 Cb 1.75 1.92 -0.03 0.00 -3.07 0.00 0.00 36.82 37.39 1pwk h ILE 38 CO 0.06 0.58 -0.92 0.00 -0.69 0.00 0.00 178.15 177.18 1pwk h ALA 39 N 1.03 0.56 0.00 1.87 0.00 -1.64 -1.68 119.26 119.39 1pwk h ALA 39 Ca -0.01 -0.77 -0.07 0.00 0.00 0.00 0.00 54.91 54.07 1pwk h ALA 39 Cb 1.15 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1pwk h ALA 39 CO 0.11 0.98 -0.86 0.00 0.00 0.00 0.00 179.25 179.48 1pwk h ALA 40 N 1.26 0.66 0.00 0.00 0.00 -1.06 -1.21 119.26 118.91 1pwk h ALA 40 Ca -0.05 -0.33 -0.25 0.00 0.00 0.00 0.00 54.91 54.28 1pwk h ALA 40 Cb 1.61 0.07 -0.04 0.00 0.00 0.00 0.00 17.79 19.43 1pwk h ALA 40 CO 0.09 0.38 -1.45 -0.92 0.00 0.00 0.00 179.25 177.35 1pwk h TYR 41 N 0.00 0.00 0.00 0.00 3.20 0.17 -1.46 116.97 118.88 1pwk h TYR 41 Ca -0.05 0.00 -0.24 0.00 3.14 0.00 0.00 58.73 61.58 1pwk h TYR 41 Cb 1.24 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 39.47 1pwk h TYR 41 CO 0.00 0.91 -1.51 0.82 -1.64 0.00 0.00 178.16 176.74 1pwk h ILE 42 N 0.00 0.84 0.08 1.81 2.04 -1.40 -1.23 117.51 119.66 1pwk h ILE 42 Ca -0.19 -2.56 -0.26 0.00 1.00 0.00 0.00 64.86 62.85 1pwk h ILE 42 Cb 1.86 2.36 -0.01 0.00 -0.74 0.00 0.00 36.82 40.29 1pwk h ILE 42 CO 0.08 0.48 -1.21 0.50 0.00 0.00 0.00 178.15 178.00 1pwk h LYS 43 N 0.00 0.17 0.07 2.37 3.64 -1.33 -1.32 116.57 120.16 1pwk h LYS 43 Ca -0.21 -0.29 -0.26 0.00 -1.27 0.00 0.00 60.65 58.62 1pwk h LYS 43 Cb 1.85 0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 33.76 1pwk h LYS 43 CO 0.07 1.11 -1.26 -0.22 -2.27 0.00 0.00 179.45 176.88 1pwk h LYS 44 N 0.05 0.14 0.00 1.90 3.64 -1.37 -2.44 116.57 118.49 1pwk h LYS 44 Ca -0.11 -0.24 -0.12 0.00 -1.27 0.00 0.00 60.65 58.92 1pwk h LYS 44 Cb 1.91 0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 33.80 1pwk h LYS 44 CO 0.17 1.04 -0.56 0.93 -2.27 0.00 0.00 179.45 178.77 1pwk h GLU 45 N 0.04 0.00 0.03 1.90 4.39 -1.27 -1.97 114.58 117.69 1pwk h GLU 45 Ca -0.13 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.53 1pwk h GLU 45 Cb 1.91 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 30.57 1pwk h GLU 45 CO 0.15 0.56 -0.20 0.74 -1.16 0.00 0.00 179.01 179.10 1pwk h PHE 46 N 0.00 0.14 -0.08 4.33 -1.00 -1.28 -2.98 116.94 116.07 1pwk h PHE 46 Ca -0.01 -0.10 -0.13 0.00 2.81 0.00 0.00 57.97 60.55 1pwk h PHE 46 Cb 1.26 -0.01 -0.01 0.00 3.61 0.00 0.00 35.95 40.80 1pwk h PHE 46 CO 0.00 1.05 -0.52 0.38 -1.61 0.00 0.00 178.31 177.60 1pwk h ASP 47 N -0.80 0.25 0.15 2.17 2.03 -1.53 0.69 116.42 119.37 1pwk h ASP 47 Ca -0.03 -0.12 0.00 0.00 -0.73 0.00 0.00 57.03 56.14 1pwk h ASP 47 Cb 1.12 -0.07 0.00 0.00 -0.83 0.00 0.00 39.33 39.55 1pwk h ASP 47 CO 0.04 0.72 -0.01 0.29 -1.03 0.00 0.00 179.24 179.25 1pwk n LYS 48 N -3.94 0.93 -0.51 4.15 4.76 -0.74 -3.06 118.16 119.76 1pwk n LYS 48 Ca -0.02 -0.14 -0.00 0.00 -2.87 0.00 0.00 58.31 55.28 1pwk n LYS 48 Cb 0.56 -1.50 -0.00 0.00 -1.84 0.00 0.00 35.03 32.25 1pwk n LYS 48 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1pwk n LYS 49 N -0.91 0.00 0.00 1.97 5.02 -1.04 -4.89 118.16 118.31 1pwk n LYS 49 Ca 0.20 -0.50 0.00 0.00 -2.02 0.00 0.00 58.31 55.99 1pwk n LYS 49 Cb 0.18 -0.24 0.00 0.00 -0.02 0.00 0.00 35.03 34.96 1pwk n LYS 49 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1pwk n TYR 50 N 0.00 0.00 -0.43 2.13 4.02 0.24 -4.96 117.16 118.16 1pwk n TYR 50 Ca -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 1pwk n TYR 50 Cb 0.60 0.08 0.00 0.00 -0.02 0.00 0.00 39.34 40.00 1pwk n TYR 50 CO 0.00 0.00 0.00 0.09 -1.01 0.00 0.00 176.86 175.94 1pwk n ASN 51 N 0.00 -1.90 -4.67 7.72 5.03 -1.17 -4.91 115.26 115.35 1pwk n ASN 51 Ca 0.00 0.00 -0.45 0.00 0.87 0.00 0.00 54.58 55.00 1pwk n ASN 51 Cb 0.45 -0.77 -0.03 0.00 -1.02 0.00 0.00 39.78 38.41 1pwk n ASN 51 CO 0.00 0.00 0.00 -2.65 -1.83 0.00 0.00 177.26 172.78 1pwk n PRO 52 N 0.10 2.04 -3.81 3.52 -0.02 -1.21 -4.56 135.00 131.07 1pwk n PRO 52 Ca 0.00 0.73 -0.11 0.00 -2.02 0.00 0.00 63.50 62.09 1pwk n PRO 52 Cb 0.00 -2.40 -0.08 0.00 -0.02 0.00 0.00 33.50 31.00 1pwk n PRO 52 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 1pwk s THR 53 N 0.03 0.09 0.24 3.45 2.01 -1.26 -4.97 115.64 115.24 1pwk s THR 53 Ca 0.69 -0.73 0.06 0.00 0.31 0.00 0.00 61.69 62.02 1pwk s THR 53 Cb -0.65 -0.81 -0.03 0.00 0.01 0.00 0.00 72.50 71.02 1pwk s THR 53 CO 0.49 -0.40 0.31 0.26 -0.69 0.00 0.00 174.62 174.58 1pwk s TRP 54 N -2.19 3.34 -0.54 4.92 0.52 -1.26 -4.05 118.94 119.69 1pwk s TRP 54 Ca -0.08 -0.05 0.03 0.00 0.02 0.00 0.00 56.10 56.02 1pwk s TRP 54 Cb -0.03 -1.52 0.42 0.00 -1.15 0.00 0.00 33.47 31.20 1pwk s TRP 54 CO -0.01 0.47 1.49 0.72 0.02 0.00 0.00 176.95 179.63 1pwk n HIS 55 N -1.33 3.12 -1.56 -1.98 8.25 0.35 -4.91 115.22 117.16 1pwk n HIS 55 Ca -0.09 -2.70 -0.17 0.00 -0.26 0.00 0.00 57.72 54.51 1pwk n HIS 55 Cb 0.57 -0.62 -0.06 0.00 1.12 0.00 0.00 29.99 31.00 1pwk n HIS 55 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pwk s ILE 57 N 14.45 3.26 0.12 0.00 1.01 0.13 -4.52 121.20 135.65 1pwk s ILE 57 Ca 0.94 -1.91 0.07 0.00 0.00 0.00 0.00 60.65 59.75 1pwk s ILE 57 Cb -0.14 -2.83 -0.04 0.00 0.01 0.00 0.00 42.46 39.46 1pwk s ILE 57 CO 0.11 -0.33 -0.17 -0.69 0.00 0.00 0.00 174.94 173.86 1pwk s VAL 58 N -2.37 1.55 0.00 2.92 1.01 -1.26 -0.03 120.40 122.22 1pwk s VAL 58 Ca 0.33 -1.68 0.00 0.00 0.00 0.00 0.00 61.98 60.62 1pwk s VAL 58 Cb -0.05 -1.58 0.00 0.00 0.00 0.00 0.00 36.38 34.75 1pwk s VAL 58 CO 0.20 -0.27 0.00 0.61 0.00 0.00 0.00 175.10 175.64 1pwk n GLY 59 N 0.69 2.48 2.59 4.51 0.00 0.18 -4.93 105.19 110.70 1pwk n GLY 59 Ca -0.16 -0.79 -0.14 0.00 0.00 0.00 0.00 46.02 44.92 1pwk n GLY 59 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pwk n ARG 60 N 0.00 0.48 -4.14 1.61 1.74 -1.26 0.27 116.66 115.35 1pwk n ARG 60 Ca 0.00 -2.47 -0.33 0.00 -0.77 0.00 0.00 57.85 54.28 1pwk n ARG 60 Cb 0.00 -1.51 -0.03 0.00 -1.02 0.00 0.00 32.46 29.91 1pwk n ARG 60 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1pwk n SER 61 N 2.58 -2.25 0.00 0.55 3.41 -1.25 -4.91 113.62 111.75 1pwk n SER 61 Ca 0.21 -1.02 0.00 0.00 -0.26 0.00 0.00 58.87 57.80 1pwk n SER 61 Cb 0.54 -2.81 0.00 0.00 -0.26 0.00 0.00 64.21 61.68 1pwk n SER 61 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1pwk n GLY 62 N -1.64 0.31 2.70 5.00 0.00 -1.26 -4.95 105.19 105.35 1pwk n GLY 62 Ca -0.06 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.90 1pwk n GLY 62 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1pwk n ASN 63 N -1.45 -1.84 -2.03 1.61 2.04 -1.26 -5.01 115.26 107.31 1pwk n ASN 63 Ca 0.00 -2.81 -0.19 0.00 -0.44 0.00 0.00 54.58 51.13 1pwk n ASN 63 Cb 0.00 1.51 0.02 0.00 -2.53 0.00 0.00 39.78 38.78 1pwk n ASN 63 CO 0.00 0.00 0.00 0.49 -0.44 0.00 0.00 177.26 177.31 1pwk n PHE 64 N 0.22 1.60 -1.61 -2.53 3.72 -1.26 -3.87 117.46 113.72 1pwk n PHE 64 Ca -0.01 -2.00 0.00 0.00 -0.05 0.00 0.00 57.45 55.39 1pwk n PHE 64 Cb 0.73 -1.07 0.00 0.00 -0.94 0.00 0.00 39.48 38.20 1pwk n PHE 64 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1pwk n GLY 65 N 0.43 -0.74 1.08 1.37 0.00 -1.26 -4.83 105.19 101.24 1pwk n GLY 65 Ca 0.35 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.33 1pwk n GLY 65 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1pwk n SER 66 N 0.00 -0.49 -0.44 1.61 2.88 -1.25 -4.92 113.62 111.01 1pwk n SER 66 Ca 0.00 -1.95 -0.01 0.00 -1.33 0.00 0.00 58.87 55.58 1pwk n SER 66 Cb 0.57 0.14 -0.01 0.00 -0.75 0.00 0.00 64.21 64.16 1pwk n SER 66 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pwk n TYR 67 N 0.11 0.00 -0.24 0.66 9.36 -1.26 -4.96 117.16 120.83 1pwk n TYR 67 Ca -0.18 -0.09 0.00 0.00 3.32 0.00 0.00 57.90 60.94 1pwk n TYR 67 Cb 0.79 0.27 0.00 0.00 -0.63 0.00 0.00 39.34 39.77 1pwk n TYR 67 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 1pwk n VAL 68 N 0.00 0.23 0.00 2.97 0.31 -1.26 -4.86 118.33 115.71 1pwk n VAL 68 Ca -0.05 -0.49 0.00 0.00 -0.01 0.00 0.00 64.34 63.79 1pwk n VAL 68 Cb 0.30 1.06 0.00 0.00 -0.91 0.00 0.00 33.84 34.29 1pwk n VAL 68 CO 0.00 0.00 0.00 0.41 -1.32 0.00 0.00 176.83 175.92 1pwk n THR 69 N -0.11 0.00 -1.52 2.52 -1.04 -1.26 -4.71 114.28 108.15 1pwk n THR 69 Ca 0.00 0.77 -0.03 0.00 -2.04 0.00 0.00 64.05 62.74 1pwk n THR 69 Cb 0.14 -1.55 -0.01 0.00 -1.82 0.00 0.00 70.33 67.08 1pwk n THR 69 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 1pwk n HIS 70 N -1.40 -1.14 -3.21 -1.42 8.25 -1.26 0.46 115.22 115.49 1pwk n HIS 70 Ca 0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 57.72 57.31 1pwk n HIS 70 Cb 0.00 -1.44 0.08 0.00 1.12 0.00 0.00 29.99 29.74 1pwk n HIS 70 CO 0.00 0.00 0.00 0.39 0.64 0.00 0.00 176.34 177.37 1pwk n GLU 71 N -1.65 -5.64 0.11 -0.41 1.02 -1.26 -4.93 120.64 107.89 1pwk n GLU 71 Ca -0.04 0.72 -0.13 0.00 -0.02 0.00 0.00 57.16 57.69 1pwk n GLU 71 Cb 0.24 -5.35 -0.06 0.00 -0.02 0.00 0.00 31.44 26.26 1pwk n GLU 71 CO 0.00 0.00 0.00 1.15 1.18 0.00 0.00 177.13 179.46 1pwk h THR 72 N -1.63 0.34 0.00 2.62 2.02 -0.27 -3.46 112.91 112.53 1pwk h THR 72 Ca -0.50 0.00 0.00 0.00 0.77 0.00 0.00 66.41 66.68 1pwk h THR 72 Cb 1.29 0.34 0.00 0.00 -1.74 0.00 0.00 68.15 68.04 1pwk h THR 72 CO 0.42 0.00 0.00 0.29 0.37 0.00 0.00 175.52 176.60 1pwk n LYS 73 N -5.41 -0.25 0.00 6.66 4.76 -1.26 -4.65 118.16 118.01 1pwk n LYS 73 Ca -0.07 0.06 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1pwk n LYS 73 Cb 0.32 -3.24 0.00 0.00 -1.84 0.00 0.00 35.03 30.27 1pwk n LYS 73 CO 0.00 0.00 0.00 -2.39 -1.37 0.00 0.00 177.40 173.64 1pwk n HIS 74 N -2.39 0.00 -3.76 2.13 1.44 -1.26 -5.04 115.22 106.33 1pwk n HIS 74 Ca 0.00 0.00 -0.02 0.00 -2.01 0.00 0.00 57.72 55.69 1pwk n HIS 74 Cb 0.06 0.00 -0.00 0.00 0.12 0.00 0.00 29.99 30.17 1pwk n HIS 74 CO 0.00 0.00 0.00 -0.59 -2.81 0.00 0.00 176.34 172.94 1pwk s PHE 75 N -0.07 -0.05 0.10 -1.40 -0.12 -1.25 -3.86 117.98 111.34 1pwk s PHE 75 Ca 0.00 -0.21 0.03 0.00 -0.05 0.00 0.00 56.93 56.69 1pwk s PHE 75 Cb 0.00 0.62 -0.04 0.00 -0.63 0.00 0.00 43.02 42.98 1pwk s PHE 75 CO 0.00 -0.66 -0.08 -1.50 -0.05 0.00 0.00 175.22 172.93 1pwk s ILE 76 N -2.71 0.81 -0.05 -4.49 2.07 0.69 0.66 121.20 118.18 1pwk s ILE 76 Ca 0.16 -1.79 -0.02 0.00 -1.41 0.00 0.00 60.65 57.59 1pwk s ILE 76 Cb 0.00 -1.51 0.04 0.00 0.13 0.00 0.00 42.46 41.12 1pwk s ILE 76 CO 0.01 -0.72 0.09 -0.47 -1.91 0.00 0.00 174.94 171.94 1pwk s TYR 77 N -3.04 -0.02 0.37 3.50 6.14 0.14 -1.64 117.35 122.80 1pwk s TYR 77 Ca 0.09 0.35 0.07 0.00 0.64 0.00 0.00 57.07 58.22 1pwk s TYR 77 Cb 0.01 -0.36 -0.02 0.00 0.42 0.00 0.00 41.96 42.01 1pwk s TYR 77 CO -0.02 -0.20 0.36 -0.06 0.64 0.00 0.00 175.55 176.27 1pwk s PHE 78 N 1.98 2.84 -0.00 4.97 0.40 0.11 -1.11 117.98 127.16 1pwk s PHE 78 Ca 0.02 -0.37 0.01 0.00 -0.60 0.00 0.00 56.93 55.98 1pwk s PHE 78 Cb -0.12 -1.99 0.00 0.00 0.51 0.00 0.00 43.02 41.42 1pwk s PHE 78 CO -0.04 0.01 -0.02 -0.47 0.70 0.00 0.00 175.22 175.41 1pwk s TYR 79 N -2.36 0.19 -0.42 0.36 6.14 0.53 -1.85 117.35 119.96 1pwk s TYR 79 Ca 0.45 -0.03 0.06 0.00 0.64 0.00 0.00 57.07 58.19 1pwk s TYR 79 Cb -0.05 -0.14 0.21 0.00 0.42 0.00 0.00 41.96 42.39 1pwk s TYR 79 CO 0.28 -0.01 0.49 1.28 0.64 0.00 0.00 175.55 178.23 1pwk n LEU 80 N 3.13 -0.63 -2.53 6.97 4.77 -0.36 0.13 117.00 128.47 1pwk n LEU 80 Ca -0.14 -4.31 0.00 0.00 -0.03 0.00 0.00 56.01 51.53 1pwk n LEU 80 Cb 0.58 0.63 0.00 0.00 -2.33 0.00 0.00 43.42 42.30 1pwk n LEU 80 CO 0.25 1.97 -0.37 0.61 -1.33 0.00 0.00 177.39 178.52 1pwk n GLY 81 N 2.14 0.00 3.19 -0.72 0.00 -1.26 -1.82 105.19 106.72 1pwk n GLY 81 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1pwk n GLY 81 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1pwk n GLN 82 N 1.12 0.00 -4.09 1.61 6.02 -1.26 -4.96 117.38 115.81 1pwk n GLN 82 Ca 0.00 0.00 -0.26 0.00 -0.01 0.00 0.00 57.00 56.73 1pwk n GLN 82 Cb 0.37 -1.04 -0.05 0.00 1.02 0.00 0.00 30.24 30.54 1pwk n GLN 82 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 1pwk s VAL 83 N -1.84 4.46 -0.08 5.09 1.01 -0.76 -3.91 120.40 124.37 1pwk s VAL 83 Ca 0.00 -1.13 -0.03 0.00 0.00 0.00 0.00 61.98 60.82 1pwk s VAL 83 Cb 0.00 -3.29 0.04 0.00 0.00 0.00 0.00 36.38 33.13 1pwk s VAL 83 CO 0.00 -0.14 0.09 0.00 0.00 0.00 0.00 175.10 175.05 1pwk s ALA 84 N -1.79 0.19 -0.08 5.51 0.00 0.14 -1.22 121.76 124.51 1pwk s ALA 84 Ca 0.31 0.15 -0.03 0.00 0.00 0.00 0.00 51.96 52.39 1pwk s ALA 84 Cb -0.10 -0.75 -0.04 0.00 0.00 0.00 0.00 23.12 22.23 1pwk s ALA 84 CO 0.23 -0.66 0.07 0.42 0.00 0.00 0.00 175.76 175.82 1pwk s ILE 85 N 2.19 4.81 -0.18 0.00 1.01 -0.77 0.49 121.20 128.75 1pwk s ILE 85 Ca 0.04 -0.14 -0.02 0.00 0.00 0.00 0.00 60.65 60.53 1pwk s ILE 85 Cb -0.13 -3.10 0.06 0.00 0.01 0.00 0.00 42.46 39.30 1pwk s ILE 85 CO -0.05 0.54 0.02 -0.76 0.00 0.00 0.00 174.94 174.69 1pwk s LEU 86 N -1.15 1.26 -0.03 2.97 1.02 0.96 0.07 118.68 123.78 1pwk s LEU 86 Ca 0.16 -0.77 0.01 0.00 0.02 0.00 0.00 54.13 53.56 1pwk s LEU 86 Cb -0.12 -0.65 -0.03 0.00 0.02 0.00 0.00 46.19 45.41 1pwk s LEU 86 CO 0.06 -0.28 -0.01 -0.76 0.02 0.00 0.00 176.35 175.38 1pwk s LEU 87 N 1.82 3.47 -0.05 1.79 1.02 -0.65 -0.69 118.68 125.38 1pwk s LEU 87 Ca -0.01 0.02 -0.30 0.00 0.02 0.00 0.00 54.13 53.86 1pwk s LEU 87 Cb -0.17 -1.92 0.11 0.00 0.02 0.00 0.00 46.19 44.23 1pwk s LEU 87 CO -0.08 0.31 1.33 0.72 0.02 0.00 0.00 176.35 178.66 1pwk s PHE 88 N -1.00 0.01 -0.22 0.29 -0.71 -1.26 -0.22 117.98 114.86 1pwk s PHE 88 Ca 0.17 -0.07 -0.01 0.00 -1.04 0.00 0.00 56.93 55.98 1pwk s PHE 88 Cb -0.11 0.53 0.06 0.00 -1.21 0.00 0.00 43.02 42.29 1pwk s PHE 88 CO 0.07 -0.15 0.00 0.21 -1.34 0.00 0.00 175.22 174.01 1pwk s LYS 89 N -2.06 1.08 -0.23 1.99 2.47 -1.25 0.13 119.74 121.88 1pwk s LYS 89 Ca 0.27 -0.73 0.03 0.00 -1.56 0.00 0.00 55.97 53.98 1pwk s LYS 89 Cb 0.01 -2.32 0.36 0.00 -1.46 0.00 0.00 37.83 34.42 1pwk s LYS 89 CO -0.03 -0.65 1.45 0.43 0.16 0.00 0.00 175.35 176.71 1pwk n SER 90 N 4.86 3.40 0.00 1.43 7.64 -1.26 -4.74 113.62 124.96 1pwk n SER 90 Ca -0.10 -2.81 0.10 0.00 1.01 0.00 0.00 58.87 57.08 1pwk n SER 90 Cb 0.45 -0.67 0.62 0.00 -1.01 0.00 0.00 64.21 63.60 1pwk n SER 90 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64