#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 2.07 -0.23 6.12 0.15 -1.26 -5.03 113.70 115.53 1pwk s SER 2 Ca 0.00 -0.35 0.13 0.00 0.70 0.00 0.00 55.95 56.44 1pwk s SER 2 Cb 0.00 -0.73 0.46 0.00 -1.71 0.00 0.00 66.02 64.03 1pwk s SER 2 CO 0.00 0.11 1.18 -0.90 1.20 0.00 0.00 173.24 174.83 1pwk n ASP 3 N 3.40 2.95 -2.98 5.45 5.68 -1.26 -4.86 116.55 124.93 1pwk n ASP 3 Ca -0.20 -3.25 -0.16 0.00 -0.50 0.00 0.00 54.79 50.68 1pwk n ASP 3 Cb 0.53 -0.41 -0.01 0.00 -1.14 0.00 0.00 41.12 40.08 1pwk n ASP 3 CO 0.00 0.00 0.00 -2.11 -1.33 0.00 0.00 177.20 173.76 1pwk n ARG 4 N -0.65 0.74 0.00 0.11 0.00 -1.26 -3.11 116.66 112.48 1pwk n ARG 4 Ca 0.26 -2.50 0.00 0.00 -0.00 0.00 0.00 57.85 55.60 1pwk n ARG 4 Cb 0.88 -1.34 0.00 0.00 -0.00 0.00 0.00 32.46 32.00 1pwk n ARG 4 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.63 177.99 1pwk n LYS 5 N 1.55 0.00 0.00 2.89 -0.00 -1.26 -4.80 118.16 116.54 1pwk n LYS 5 Ca 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.46 1pwk n LYS 5 Cb 0.58 0.00 0.00 0.00 -0.00 0.00 0.00 35.03 35.61 1pwk n LYS 5 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1pwk n ALA 6 N -3.00 0.00 -3.91 0.58 0.00 -1.26 -3.96 120.51 108.97 1pwk n ALA 6 Ca 0.00 0.00 -0.34 0.00 0.00 0.00 0.00 53.44 53.10 1pwk n ALA 6 Cb 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.30 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 0.00 2.50 0.32 0.00 1.01 -0.06 -4.93 120.40 119.23 1pwk s VAL 7 Ca 0.00 -1.05 -0.28 0.00 0.00 0.00 0.00 61.98 60.65 1pwk s VAL 7 Cb 0.00 -2.21 -0.09 0.00 0.00 0.00 0.00 36.38 34.07 1pwk s VAL 7 CO 0.00 0.31 1.12 -0.63 0.00 0.00 0.00 175.10 175.89 1pwk s ILE 8 N 1.29 3.41 -0.19 2.22 1.01 -1.26 0.14 121.20 127.82 1pwk s ILE 8 Ca 0.01 1.33 -0.16 0.00 0.00 0.00 0.00 60.65 61.83 1pwk s ILE 8 Cb -0.16 -3.81 -0.07 0.00 0.01 0.00 0.00 42.46 38.43 1pwk s ILE 8 CO -0.08 0.25 -0.32 1.17 0.00 0.00 0.00 174.94 175.97 1pwk n LYS 9 N 0.81 0.53 -3.86 2.79 4.81 0.04 -4.86 118.16 118.41 1pwk n LYS 9 Ca 0.01 0.27 -0.11 0.00 -0.87 0.00 0.00 58.31 57.60 1pwk n LYS 9 Cb 0.45 -1.48 -0.11 0.00 0.02 0.00 0.00 35.03 33.92 1pwk n LYS 9 CO 0.00 0.00 0.00 1.21 1.17 0.00 0.00 177.40 179.78 1pwk s ASN 10 N -6.09 -0.01 -0.27 3.14 3.84 -1.00 -5.03 114.94 109.53 1pwk s ASN 10 Ca -0.28 -0.10 -0.20 0.00 0.21 0.00 0.00 52.86 52.49 1pwk s ASN 10 Cb 0.05 0.23 0.07 0.00 -0.55 0.00 0.00 41.25 41.05 1pwk s ASN 10 CO 0.41 -0.29 0.70 0.00 -2.79 0.00 0.00 177.10 175.13 1pwk s ALA 11 N -1.03 -1.81 -0.56 1.71 0.00 -1.26 -0.29 121.76 118.51 1pwk s ALA 11 Ca -0.11 2.22 0.05 0.00 0.00 0.00 0.00 51.96 54.12 1pwk s ALA 11 Cb -0.06 -1.30 0.20 0.00 0.00 0.00 0.00 23.12 21.96 1pwk s ALA 11 CO 0.01 -0.36 0.50 -0.25 0.00 0.00 0.00 175.76 175.66 1pwk n ASP 12 N 3.54 1.64 -2.59 0.00 8.00 -1.12 -5.04 116.55 120.98 1pwk n ASP 12 Ca -0.17 -2.92 -0.04 0.00 0.71 0.00 0.00 54.79 52.37 1pwk n ASP 12 Cb 0.57 -0.66 0.02 0.00 -0.02 0.00 0.00 41.12 41.03 1pwk n ASP 12 CO 0.00 0.00 0.00 1.15 -0.39 0.00 0.00 177.20 177.96 1pwk n MET 13 N 1.95 0.63 -0.31 -1.24 0.00 -1.26 -4.39 117.12 112.50 1pwk n MET 13 Ca 0.25 -1.33 0.35 0.00 0.00 0.00 0.00 57.70 56.97 1pwk n MET 13 Cb 0.43 1.73 0.66 0.00 0.00 0.00 0.00 33.22 36.04 1pwk n MET 13 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 175.97 176.74 1pwk h SER 14 N 1.49 0.00 0.00 3.17 0.02 -2.00 -3.44 113.55 112.79 1pwk h SER 14 Ca -0.22 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.73 1pwk h SER 14 Cb 0.91 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.45 1pwk h SER 14 CO 0.29 0.00 0.00 -0.62 -1.14 0.00 0.00 176.83 175.36 1pwk n GLU 15 N -3.70 0.00 0.24 3.45 1.02 -1.26 -4.82 120.64 115.57 1pwk n GLU 15 Ca 0.26 0.00 0.17 0.00 -0.02 0.00 0.00 57.16 57.57 1pwk n GLU 15 Cb 1.43 -0.02 0.84 0.00 -0.02 0.00 0.00 31.44 33.67 1pwk n GLU 15 CO 0.00 0.00 0.00 0.38 1.18 0.00 0.00 177.13 178.69 1pwk h ASP 16 N 0.00 0.00 0.15 1.62 2.03 -1.99 -1.44 116.42 116.79 1pwk h ASP 16 Ca 0.00 0.00 -0.36 0.00 -0.73 0.00 0.00 57.03 55.94 1pwk h ASP 16 Cb 0.00 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 38.49 1pwk h ASP 16 CO 0.00 0.00 -1.90 0.24 -1.03 0.00 0.00 179.24 176.55 1pwk h MET 17 N 0.00 0.32 0.00 4.15 2.86 -1.94 -1.14 114.93 119.18 1pwk h MET 17 Ca 0.00 -0.55 0.00 0.00 -2.06 0.00 0.00 59.70 57.09 1pwk h MET 17 Cb 0.11 0.20 0.00 0.00 0.06 0.00 0.00 31.60 31.97 1pwk h MET 17 CO 0.00 1.26 0.00 -0.56 1.06 0.00 0.00 176.91 178.67 1pwk h GLN 18 N 0.08 0.00 0.01 1.72 3.07 -1.77 1.79 115.11 120.01 1pwk h GLN 18 Ca -0.39 0.00 -0.11 0.00 0.09 0.00 0.00 58.65 58.23 1pwk h GLN 18 Cb 2.06 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 29.60 1pwk h GLN 18 CO 0.12 0.00 -0.61 1.96 0.09 0.00 0.00 178.83 180.40 1pwk h GLN 19 N 0.00 0.02 0.00 0.06 1.08 -1.33 -2.39 115.11 112.55 1pwk h GLN 19 Ca 0.00 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1pwk h GLN 19 Cb 0.27 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.71 1pwk h GLN 19 CO 0.00 1.01 0.00 0.22 -0.95 0.00 0.00 178.83 179.11 1pwk h ASP 20 N -0.95 0.00 0.00 1.46 3.58 -0.69 -1.36 116.42 118.47 1pwk h ASP 20 Ca -0.16 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.28 1pwk h ASP 20 Cb 1.18 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.23 1pwk h ASP 20 CO -0.08 0.00 -0.05 0.00 -2.88 0.00 0.00 179.24 176.23 1pwk h ALA 21 N 2.07 0.00 -0.20 -0.78 0.00 0.27 0.84 119.26 121.46 1pwk h ALA 21 Ca 0.00 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.47 1pwk h ALA 21 Cb 0.42 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 1pwk h ALA 21 CO 0.00 -0.04 0.11 0.28 0.00 0.00 0.00 179.25 179.60 1pwk h VAL 22 N -0.81 1.06 0.19 0.00 2.07 -1.10 0.45 116.25 118.12 1pwk h VAL 22 Ca -0.01 -0.16 -0.27 0.00 0.82 0.00 0.00 66.70 67.08 1pwk h VAL 22 Cb 0.90 0.79 0.03 0.00 -1.52 0.00 0.00 31.29 31.48 1pwk h VAL 22 CO 0.01 0.07 -1.21 0.44 0.02 0.00 0.00 177.57 176.89 1pwk h ASP 23 N 0.27 0.63 0.19 0.57 3.32 -1.26 -0.95 116.42 119.20 1pwk h ASP 23 Ca 0.07 -0.93 0.00 0.00 0.02 0.00 0.00 57.03 56.19 1pwk h ASP 23 Cb 0.01 -0.20 0.00 0.00 0.22 0.00 0.00 39.33 39.35 1pwk h ASP 23 CO -0.01 1.58 0.00 0.00 -1.72 0.00 0.00 179.24 179.08 1pwk h ALA 25 N 2.02 0.29 -0.64 0.00 0.00 -0.02 -1.36 119.26 119.55 1pwk h ALA 25 Ca 0.00 -1.24 -0.09 0.00 0.00 0.00 0.00 54.91 53.58 1pwk h ALA 25 Cb 0.10 0.59 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 1pwk h ALA 25 CO 0.00 1.08 0.04 1.15 0.00 0.00 0.00 179.25 181.52 1pwk h THR 26 N -0.09 1.27 -0.03 0.00 2.02 0.19 0.82 112.91 117.09 1pwk h THR 26 Ca -0.37 -1.12 -0.25 0.00 0.77 0.00 0.00 66.41 65.44 1pwk h THR 26 Cb 1.93 0.73 0.02 0.00 -1.74 0.00 0.00 68.15 69.09 1pwk h THR 26 CO 0.08 0.41 -0.96 1.56 0.37 0.00 0.00 175.52 176.98 1pwk h GLN 27 N 1.01 0.71 -0.04 6.66 1.08 -0.11 -1.55 115.11 122.87 1pwk h GLN 27 Ca 0.19 -0.72 -0.09 0.00 -1.45 0.00 0.00 58.65 56.57 1pwk h GLN 27 Cb 0.52 0.19 -0.01 0.00 -0.05 0.00 0.00 27.48 28.13 1pwk h GLN 27 CO 0.02 1.30 -0.42 0.00 -0.95 0.00 0.00 178.83 178.79 1pwk h ALA 28 N 0.42 1.23 0.02 3.87 0.00 -1.03 0.70 119.26 124.47 1pwk h ALA 28 Ca -0.11 -0.39 -0.21 0.00 0.00 0.00 0.00 54.91 54.20 1pwk h ALA 28 Cb 1.61 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 19.31 1pwk h ALA 28 CO 0.19 0.55 -0.98 0.52 0.00 0.00 0.00 179.25 179.54 1pwk h MET 29 N 0.07 0.06 0.21 0.00 2.86 0.69 0.76 114.93 119.58 1pwk h MET 29 Ca 0.00 -0.09 -0.34 0.00 -2.06 0.00 0.00 59.70 57.21 1pwk h MET 29 Cb 0.77 0.03 0.02 0.00 0.06 0.00 0.00 31.60 32.48 1pwk h MET 29 CO 0.06 0.98 -1.63 1.05 1.06 0.00 0.00 176.91 178.43 1pwk h GLU 30 N 0.02 0.44 0.01 1.72 4.11 -1.04 -3.33 114.58 116.51 1pwk h GLU 30 Ca -0.03 -0.75 -0.21 0.00 0.07 0.00 0.00 59.36 58.44 1pwk h GLU 30 Cb 1.69 0.28 -0.01 0.00 0.50 0.00 0.00 28.75 31.21 1pwk h GLU 30 CO 0.14 1.36 -0.90 -0.22 0.07 0.00 0.00 179.01 179.45 1pwk h LYS 31 N 0.09 0.26 -4.96 1.06 1.63 0.34 -3.44 116.57 111.54 1pwk h LYS 31 Ca -0.31 -0.28 -0.48 0.00 -0.85 0.00 0.00 60.65 58.73 1pwk h LYS 31 Cb 2.10 0.08 -0.30 0.00 -0.60 0.00 0.00 32.23 33.51 1pwk h LYS 31 CO 0.20 1.00 -0.81 0.71 -3.45 0.00 0.00 179.45 177.11 1pwk s TYR 32 N -3.21 1.24 -0.70 1.91 1.51 0.26 -5.02 117.35 113.34 1pwk s TYR 32 Ca -0.04 -0.31 0.09 0.00 -1.01 0.00 0.00 57.07 55.81 1pwk s TYR 32 Cb 0.10 -0.84 0.26 0.00 -0.11 0.00 0.00 41.96 41.37 1pwk s TYR 32 CO 0.84 -0.10 1.22 0.09 -1.11 0.00 0.00 175.55 176.49 1pwk n ASN 33 N 3.10 2.81 -2.06 2.29 5.03 -1.25 -3.32 115.26 121.86 1pwk n ASN 33 Ca -0.17 -2.08 -0.01 0.00 0.87 0.00 0.00 54.58 53.19 1pwk n ASN 33 Cb 0.54 -0.21 0.01 0.00 -1.02 0.00 0.00 39.78 39.10 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 0.24 0.00 0.00 2.41 5.41 -1.26 -5.04 119.36 121.12 1pwk n ILE 34 Ca 0.10 -0.04 0.00 0.00 1.00 0.00 0.00 62.75 63.82 1pwk n ILE 34 Cb 0.43 -1.78 0.00 0.00 -0.71 0.00 0.00 39.64 37.57 1pwk n ILE 34 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 176.55 174.71 1pwk n GLU 35 N -1.08 2.56 0.04 0.38 0.28 -1.26 -4.36 120.64 117.21 1pwk n GLU 35 Ca 0.01 0.00 0.11 0.00 -0.16 0.00 0.00 57.16 57.12 1pwk n GLU 35 Cb 0.02 -0.98 0.01 0.00 1.43 0.00 0.00 31.44 31.91 1pwk n GLU 35 CO 0.00 0.00 0.00 0.36 -0.16 0.00 0.00 177.13 177.33 1pwk n LYS 36 N -1.77 0.39 -0.01 3.44 2.85 -1.26 -3.45 118.16 118.35 1pwk n LYS 36 Ca 0.00 0.01 -0.06 0.00 -1.05 0.00 0.00 58.31 57.20 1pwk n LYS 36 Cb 0.31 -1.64 -0.13 0.00 -0.65 0.00 0.00 35.03 32.93 1pwk n LYS 36 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1pwk n ASP 37 N -2.14 0.83 -0.01 -5.58 -0.08 -1.26 -1.35 116.55 106.95 1pwk n ASP 37 Ca 0.01 0.39 -0.09 0.00 -1.51 0.00 0.00 54.79 53.59 1pwk n ASP 37 Cb 0.47 0.05 0.07 0.00 2.34 0.00 0.00 41.12 44.05 1pwk n ASP 37 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 1pwk h ILE 38 N 0.00 1.31 0.00 5.18 1.08 -1.76 1.40 117.51 124.73 1pwk h ILE 38 Ca -0.26 -1.71 -0.13 0.00 -0.39 0.00 0.00 64.86 62.37 1pwk h ILE 38 Cb 1.91 1.68 -0.02 0.00 -3.07 0.00 0.00 36.82 37.32 1pwk h ILE 38 CO 0.07 0.53 -0.82 0.00 -0.69 0.00 0.00 178.15 177.24 1pwk h ALA 39 N 1.00 0.64 0.00 1.87 0.00 -1.66 -1.86 119.26 119.25 1pwk h ALA 39 Ca 0.02 -0.60 -0.08 0.00 0.00 0.00 0.00 54.91 54.24 1pwk h ALA 39 Cb 1.02 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.82 1pwk h ALA 39 CO 0.09 0.76 -1.04 0.00 0.00 0.00 0.00 179.25 179.06 1pwk h ALA 40 N 1.44 0.62 0.00 0.00 0.00 -0.95 -1.29 119.26 119.08 1pwk h ALA 40 Ca -0.05 -0.41 -0.27 0.00 0.00 0.00 0.00 54.91 54.18 1pwk h ALA 40 Cb 1.47 0.11 -0.04 0.00 0.00 0.00 0.00 17.79 19.33 1pwk h ALA 40 CO 0.06 0.46 -1.52 -0.92 0.00 0.00 0.00 179.25 177.33 1pwk h TYR 41 N 0.00 0.01 0.05 0.00 5.03 0.19 -1.72 116.97 120.53 1pwk h TYR 41 Ca -0.07 -0.01 -0.29 0.00 2.58 0.00 0.00 58.73 60.94 1pwk h TYR 41 Cb 1.29 -0.00 -0.03 0.00 1.55 0.00 0.00 36.73 39.54 1pwk h TYR 41 CO 0.00 1.02 -1.53 0.82 -1.32 0.00 0.00 178.16 177.15 1pwk h ILE 42 N 0.00 1.11 -0.16 1.81 2.04 -1.45 -0.30 117.51 120.57 1pwk h ILE 42 Ca -0.21 -2.85 -0.21 0.00 1.00 0.00 0.00 64.86 62.59 1pwk h ILE 42 Cb 1.95 2.63 0.01 0.00 -0.74 0.00 0.00 36.82 40.67 1pwk h ILE 42 CO 0.09 0.74 -0.74 0.50 0.00 0.00 0.00 178.15 178.74 1pwk h LYS 43 N 0.03 0.74 0.01 2.37 3.64 -1.35 -1.59 116.57 120.42 1pwk h LYS 43 Ca -0.23 -0.58 -0.19 0.00 -1.27 0.00 0.00 60.65 58.38 1pwk h LYS 43 Cb 1.97 0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 33.88 1pwk h LYS 43 CO 0.12 1.20 -0.86 -0.22 -2.27 0.00 0.00 179.45 177.41 1pwk h LYS 44 N 0.52 0.11 -0.04 1.90 1.63 -1.40 -1.64 116.57 117.64 1pwk h LYS 44 Ca -0.04 -0.12 -0.10 0.00 -0.85 0.00 0.00 60.65 59.54 1pwk h LYS 44 Cb 1.35 0.04 -0.01 0.00 -0.60 0.00 0.00 32.23 33.01 1pwk h LYS 44 CO 0.15 0.90 -0.44 1.49 -3.45 0.00 0.00 179.45 178.10 1pwk h GLU 45 N 0.06 0.10 0.11 1.90 4.57 -0.93 -1.78 114.58 118.61 1pwk h GLU 45 Ca -0.03 -0.05 -0.36 0.00 -1.18 0.00 0.00 59.36 57.75 1pwk h GLU 45 Cb 1.50 -0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 30.07 1pwk h GLU 45 CO 0.12 0.53 -1.95 1.19 -1.18 0.00 0.00 179.01 177.72 1pwk n PHE 46 N -4.01 1.22 0.23 0.92 3.72 -0.61 -4.19 117.46 114.75 1pwk n PHE 46 Ca -0.02 0.28 0.13 0.00 -0.05 0.00 0.00 57.45 57.79 1pwk n PHE 46 Cb 0.48 -1.16 0.42 0.00 -0.94 0.00 0.00 39.48 38.29 1pwk n PHE 46 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 176.76 177.09 1pwk h ASP 47 N -0.02 0.00 -0.39 4.37 3.04 -1.36 -3.07 116.42 118.99 1pwk h ASP 47 Ca -0.42 0.00 -0.11 0.00 -3.24 0.00 0.00 57.03 53.26 1pwk h ASP 47 Cb 1.97 0.00 -0.07 0.00 -1.04 0.00 0.00 39.33 40.19 1pwk h ASP 47 CO 0.06 0.10 0.14 0.29 -2.04 0.00 0.00 179.24 177.80 1pwk n LYS 48 N -3.18 2.42 -0.61 4.15 4.76 -0.67 -3.40 118.16 121.62 1pwk n LYS 48 Ca 0.02 -1.58 -0.02 0.00 -2.87 0.00 0.00 58.31 53.85 1pwk n LYS 48 Cb 0.44 -1.77 -0.02 0.00 -1.84 0.00 0.00 35.03 31.84 1pwk n LYS 48 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39 1pwk n LYS 49 N 0.04 0.00 0.00 1.97 2.85 -1.17 -5.01 118.16 116.84 1pwk n LYS 49 Ca 0.21 -0.33 0.00 0.00 -1.05 0.00 0.00 58.31 57.14 1pwk n LYS 49 Cb 0.89 0.41 0.00 0.00 -0.65 0.00 0.00 35.03 35.68 1pwk n LYS 49 CO 0.00 0.00 0.00 0.98 -0.05 0.00 0.00 177.40 178.33 1pwk n TYR 50 N 0.00 -1.26 0.00 5.58 9.36 -1.17 -5.05 117.16 124.62 1pwk n TYR 50 Ca -0.09 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.13 1pwk n TYR 50 Cb 0.39 0.32 0.00 0.00 -0.63 0.00 0.00 39.34 39.43 1pwk n TYR 50 CO 0.00 0.00 0.00 0.27 0.22 0.00 0.00 176.86 177.35 1pwk n ASN 51 N -2.15 0.00 -4.75 2.98 2.04 -1.25 -5.10 115.26 107.03 1pwk n ASN 51 Ca 0.00 0.00 -0.41 0.00 -0.44 0.00 0.00 54.58 53.73 1pwk n ASN 51 Cb 0.00 0.00 -0.02 0.00 -2.53 0.00 0.00 39.78 37.23 1pwk n ASN 51 CO 0.00 0.00 0.00 -2.16 -0.44 0.00 0.00 177.26 174.66 1pwk s PRO 52 N -0.57 4.23 0.03 -0.53 0.04 -1.22 -4.48 135.00 132.50 1pwk s PRO 52 Ca 0.00 2.38 -0.04 0.00 0.04 0.00 0.00 61.00 63.38 1pwk s PRO 52 Cb 0.00 -3.07 -0.01 0.00 0.04 0.00 0.00 34.50 31.45 1pwk s PRO 52 CO 0.00 -0.46 0.07 0.99 0.04 0.00 0.00 177.00 177.64 1pwk s THR 53 N -0.17 0.13 0.04 1.26 2.01 -1.26 -4.90 115.64 112.75 1pwk s THR 53 Ca 0.59 -1.07 -0.04 0.00 0.31 0.00 0.00 61.69 61.49 1pwk s THR 53 Cb -0.44 -0.78 -0.05 0.00 0.01 0.00 0.00 72.50 71.25 1pwk s THR 53 CO 0.47 -0.59 0.25 0.26 -0.69 0.00 0.00 174.62 174.32 1pwk s TRP 54 N -2.36 3.54 -0.95 4.92 0.52 -1.26 -4.37 118.94 118.97 1pwk s TRP 54 Ca -0.07 0.43 -0.01 0.00 0.02 0.00 0.00 56.10 56.47 1pwk s TRP 54 Cb -0.03 -1.89 0.30 0.00 -1.15 0.00 0.00 33.47 30.70 1pwk s TRP 54 CO -0.04 0.58 1.38 0.72 0.02 0.00 0.00 176.95 179.61 1pwk n HIS 55 N 0.66 2.73 -2.56 -1.98 8.25 0.39 -4.82 115.22 117.89 1pwk n HIS 55 Ca -0.08 -2.97 -0.41 0.00 -0.26 0.00 0.00 57.72 54.00 1pwk n HIS 55 Cb 0.52 -1.05 -0.03 0.00 1.12 0.00 0.00 29.99 30.55 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 5.43 4.08 0.02 0.00 1.01 0.90 -4.58 121.20 128.05 1pwk s ILE 57 Ca 0.39 -1.45 0.06 0.00 0.00 0.00 0.00 60.65 59.65 1pwk s ILE 57 Cb -0.05 -3.29 -0.02 0.00 0.01 0.00 0.00 42.46 39.11 1pwk s ILE 57 CO 0.06 -0.30 -0.19 0.54 0.00 0.00 0.00 174.94 175.04 1pwk s VAL 58 N -2.20 1.55 0.01 2.92 0.11 -1.26 0.04 120.40 121.56 1pwk s VAL 58 Ca 0.35 -1.03 -0.00 0.00 -2.93 0.00 0.00 61.98 58.37 1pwk s VAL 58 Cb -0.07 -1.33 0.00 0.00 -1.53 0.00 0.00 36.38 33.45 1pwk s VAL 58 CO 0.25 0.27 0.01 0.61 -3.33 0.00 0.00 175.10 172.91 1pwk n GLY 59 N 2.15 2.84 2.45 6.54 0.00 0.53 -4.95 105.19 114.75 1pwk n GLY 59 Ca -0.16 -1.29 -0.25 0.00 0.00 0.00 0.00 46.02 44.31 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 -0.01 2.03 -3.98 1.61 1.74 -1.26 0.07 116.66 116.86 1pwk n ARG 60 Ca -0.00 -4.18 -0.26 0.00 -0.77 0.00 0.00 57.85 52.64 1pwk n ARG 60 Cb 0.01 -1.92 -0.02 0.00 -1.02 0.00 0.00 32.46 29.51 1pwk n ARG 60 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54 1pwk n SER 61 N 0.62 -0.63 0.00 0.55 7.64 -1.26 -4.93 113.62 115.62 1pwk n SER 61 Ca 0.27 -1.00 0.00 0.00 1.01 0.00 0.00 58.87 59.15 1pwk n SER 61 Cb 0.47 -3.03 0.00 0.00 -1.01 0.00 0.00 64.21 60.64 1pwk n SER 61 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1pwk n GLY 62 N -1.94 0.62 2.65 0.23 0.00 -1.26 -4.99 105.19 100.51 1pwk n GLY 62 Ca -0.27 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.72 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 -1.24 -1.06 -2.48 1.61 2.04 -1.26 -5.03 115.26 107.85 1pwk n ASN 63 Ca 0.00 -1.59 -0.11 0.00 -0.44 0.00 0.00 54.58 52.44 1pwk n ASN 63 Cb 0.00 1.03 0.04 0.00 -2.53 0.00 0.00 39.78 38.31 1pwk n ASN 63 CO 0.00 0.00 0.00 2.22 -0.44 0.00 0.00 177.26 179.04 1pwk n PHE 64 N 0.03 1.94 -0.01 -2.53 1.16 -1.26 -4.75 117.46 112.03 1pwk n PHE 64 Ca -0.18 -2.20 0.03 0.00 -1.87 0.00 0.00 57.45 53.22 1pwk n PHE 64 Cb 0.70 -0.28 -0.06 0.00 -1.61 0.00 0.00 39.48 38.24 1pwk n PHE 64 CO 0.00 0.00 0.00 0.41 -1.87 0.00 0.00 176.76 175.30 1pwk n GLY 65 N -0.63 -0.33 0.52 4.97 0.00 -1.26 -4.55 105.19 103.90 1pwk n GLY 65 Ca 0.24 -0.16 0.07 0.00 0.00 0.00 0.00 46.02 46.16 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 -1.83 1.81 -0.53 1.61 2.88 -1.26 -4.58 113.62 111.72 1pwk n SER 66 Ca -0.03 -3.76 -0.00 0.00 -1.33 0.00 0.00 58.87 53.75 1pwk n SER 66 Cb 0.27 -0.51 -0.00 0.00 -0.75 0.00 0.00 64.21 63.22 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 -1.16 0.00 1.08 0.66 9.36 -1.26 -4.87 117.16 120.97 1pwk n TYR 67 Ca 0.18 -0.02 0.12 0.00 3.32 0.00 0.00 57.90 61.50 1pwk n TYR 67 Cb 0.68 0.10 0.14 0.00 -0.63 0.00 0.00 39.34 39.64 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 0.01 0.00 0.00 2.97 0.31 -1.26 -4.52 118.33 115.84 1pwk n VAL 68 Ca -0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 64.34 64.19 1pwk n VAL 68 Cb 0.61 0.80 0.00 0.00 -0.91 0.00 0.00 33.84 34.34 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 -0.65 0.00 -1.35 2.52 -1.04 -1.26 -4.73 114.28 107.77 1pwk n THR 69 Ca 0.09 1.10 -0.07 0.00 -2.04 0.00 0.00 64.05 63.13 1pwk n THR 69 Cb 0.39 -2.05 -0.03 0.00 -1.82 0.00 0.00 70.33 66.82 1pwk n THR 69 CO 0.00 0.00 0.00 1.57 -0.64 0.00 0.00 175.07 176.00 1pwk n HIS 70 N -1.81 -0.78 -2.68 -1.42 -0.00 -1.26 0.35 115.22 107.63 1pwk n HIS 70 Ca 0.00 0.00 -0.07 0.00 0.46 0.00 0.00 57.72 58.11 1pwk n HIS 70 Cb 0.00 -1.86 0.03 0.00 -0.12 0.00 0.00 29.99 28.04 1pwk n HIS 70 CO 0.00 0.00 0.00 0.39 0.46 0.00 0.00 176.34 177.19 1pwk n GLU 71 N -1.61 -2.50 -0.06 1.57 1.02 -1.26 -4.99 120.64 112.82 1pwk n GLU 71 Ca -0.07 0.29 -0.14 0.00 -0.02 0.00 0.00 57.16 57.22 1pwk n GLU 71 Cb 0.27 -3.66 -0.12 0.00 -0.02 0.00 0.00 31.44 27.91 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 -0.79 1.70 0.00 2.62 2.02 -0.39 -3.47 112.91 114.61 1pwk h THR 72 Ca -0.20 -2.09 0.00 0.00 0.77 0.00 0.00 66.41 64.89 1pwk h THR 72 Cb 1.12 3.12 0.00 0.00 -1.74 0.00 0.00 68.15 70.65 1pwk h THR 72 CO 0.18 0.54 0.00 0.29 0.37 0.00 0.00 175.52 176.91 1pwk n LYS 73 N -4.65 0.00 -3.61 6.66 4.76 -1.26 -4.49 118.16 115.56 1pwk n LYS 73 Ca -0.10 0.00 -0.21 0.00 -2.87 0.00 0.00 58.31 55.13 1pwk n LYS 73 Cb 0.44 -0.24 -0.16 0.00 -1.84 0.00 0.00 35.03 33.23 1pwk n LYS 73 CO 0.00 0.00 0.00 -1.01 -1.37 0.00 0.00 177.40 175.02 1pwk s HIS 74 N -1.23 -0.03 0.17 2.13 3.76 -1.26 -5.00 115.29 113.84 1pwk s HIS 74 Ca 0.00 0.16 -0.09 0.00 -0.15 0.00 0.00 55.06 54.98 1pwk s HIS 74 Cb 0.00 -0.47 0.03 0.00 1.11 0.00 0.00 32.58 33.26 1pwk s HIS 74 CO 0.00 -0.40 0.46 1.97 -0.85 0.00 0.00 174.74 175.92 1pwk n PHE 75 N 5.30 -1.50 -3.44 1.40 1.16 -1.26 -1.36 117.46 117.76 1pwk n PHE 75 Ca -0.05 -0.89 -0.13 0.00 -1.87 0.00 0.00 57.45 54.51 1pwk n PHE 75 Cb 0.50 0.44 -0.03 0.00 -1.61 0.00 0.00 39.48 38.78 1pwk n PHE 75 CO 0.00 0.00 0.00 -1.50 -1.87 0.00 0.00 176.76 173.39 1pwk s ILE 76 N -2.45 0.00 -0.17 1.97 2.07 0.21 -2.79 121.20 120.05 1pwk s ILE 76 Ca 0.10 -0.03 -0.07 0.00 -1.41 0.00 0.00 60.65 59.24 1pwk s ILE 76 Cb -0.02 -1.01 0.07 0.00 0.13 0.00 0.00 42.46 41.63 1pwk s ILE 76 CO 0.05 -0.02 0.36 -0.47 -1.91 0.00 0.00 174.94 172.96 1pwk s TYR 77 N -3.41 -0.62 -0.02 3.50 6.14 0.60 -1.23 117.35 122.31 1pwk s TYR 77 Ca -0.01 1.27 -0.03 0.00 0.64 0.00 0.00 57.07 58.95 1pwk s TYR 77 Cb -0.01 0.19 0.00 0.00 0.42 0.00 0.00 41.96 42.56 1pwk s TYR 77 CO -0.10 -0.40 0.07 -0.59 0.64 0.00 0.00 175.55 175.17 1pwk s PHE 78 N 2.18 -0.02 0.30 4.97 -0.12 -0.59 -0.78 117.98 123.91 1pwk s PHE 78 Ca -0.03 0.06 -0.00 0.00 -0.05 0.00 0.00 56.93 56.91 1pwk s PHE 78 Cb -0.11 -0.01 -0.04 0.00 -0.63 0.00 0.00 43.02 42.23 1pwk s PHE 78 CO -0.11 -0.09 0.50 0.71 -0.05 0.00 0.00 175.22 176.18 1pwk s TYR 79 N -0.34 3.49 -0.42 3.49 2.02 0.12 -1.13 117.35 124.58 1pwk s TYR 79 Ca -0.04 0.35 0.05 0.00 -0.37 0.00 0.00 57.07 57.07 1pwk s TYR 79 Cb -0.03 -1.89 0.20 0.00 -0.40 0.00 0.00 41.96 39.84 1pwk s TYR 79 CO 0.00 0.20 0.41 1.28 -1.57 0.00 0.00 175.55 175.88 1pwk n LEU 80 N -1.43 -0.08 0.00 -1.29 4.32 0.13 -0.88 117.00 117.77 1pwk n LEU 80 Ca -0.05 -4.52 0.00 0.00 -0.02 0.00 0.00 56.01 51.42 1pwk n LEU 80 Cb 0.55 0.51 0.00 0.00 -1.62 0.00 0.00 43.42 42.86 1pwk n LEU 80 CO 0.48 1.93 0.00 0.61 -1.22 0.00 0.00 177.39 179.19 1pwk n GLY 81 N 2.31 1.87 0.00 -0.72 0.00 -1.25 -2.22 105.19 105.18 1pwk n GLY 81 Ca 0.27 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.41 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 0.00 2.75 -3.75 1.61 6.02 -1.18 -4.60 117.38 118.23 1pwk n GLN 82 Ca 0.00 -0.09 -0.26 0.00 -0.01 0.00 0.00 57.00 56.64 1pwk n GLN 82 Cb 0.00 -0.44 -0.03 0.00 1.02 0.00 0.00 30.24 30.79 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 -0.42 5.23 -0.17 5.09 1.01 -0.94 -4.06 120.40 126.14 1pwk s VAL 83 Ca 0.00 -0.49 -0.03 0.00 0.00 0.00 0.00 61.98 61.46 1pwk s VAL 83 Cb 0.00 -3.75 0.06 0.00 0.00 0.00 0.00 36.38 32.68 1pwk s VAL 83 CO 0.00 -0.19 0.05 0.00 0.00 0.00 0.00 175.10 174.96 1pwk s ALA 84 N -1.88 0.77 0.03 5.51 0.00 0.11 0.17 121.76 126.47 1pwk s ALA 84 Ca 0.37 -0.49 -0.01 0.00 0.00 0.00 0.00 51.96 51.84 1pwk s ALA 84 Cb -0.11 -1.07 -0.04 0.00 0.00 0.00 0.00 23.12 21.90 1pwk s ALA 84 CO 0.29 -1.07 0.16 0.42 0.00 0.00 0.00 175.76 175.56 1pwk s ILE 85 N 1.96 5.15 -0.08 0.00 1.01 -0.28 -0.35 121.20 128.61 1pwk s ILE 85 Ca 0.01 -0.38 -0.03 0.00 0.00 0.00 0.00 60.65 60.25 1pwk s ILE 85 Cb -0.16 -3.45 0.04 0.00 0.01 0.00 0.00 42.46 38.90 1pwk s ILE 85 CO -0.08 0.24 0.10 -1.48 0.00 0.00 0.00 174.94 173.72 1pwk s LEU 86 N -2.16 0.08 -0.05 2.97 2.34 0.11 -1.55 118.68 120.42 1pwk s LEU 86 Ca 0.29 0.06 0.03 0.00 0.06 0.00 0.00 54.13 54.57 1pwk s LEU 86 Cb -0.13 0.01 -0.03 0.00 -0.56 0.00 0.00 46.19 45.49 1pwk s LEU 86 CO 0.21 -0.27 -0.14 -0.22 -1.06 0.00 0.00 176.35 174.88 1pwk s LEU 87 N 2.21 2.76 -0.12 1.48 0.20 -0.37 -0.07 118.68 124.77 1pwk s LEU 87 Ca 0.04 -0.19 -0.29 0.00 0.69 0.00 0.00 54.13 54.38 1pwk s LEU 87 Cb -0.13 -1.56 0.07 0.00 -0.43 0.00 0.00 46.19 44.14 1pwk s LEU 87 CO -0.05 0.34 0.70 0.72 -0.29 0.00 0.00 176.35 177.77 1pwk s PHE 88 N -0.68 -0.69 -0.28 5.38 -0.12 -1.22 0.68 117.98 121.05 1pwk s PHE 88 Ca 0.10 1.36 0.03 0.00 -0.05 0.00 0.00 56.93 58.38 1pwk s PHE 88 Cb -0.11 0.37 0.07 0.00 -0.63 0.00 0.00 43.02 42.72 1pwk s PHE 88 CO 0.01 -0.53 -0.05 0.21 -0.05 0.00 0.00 175.22 174.81 1pwk s LYS 89 N -0.70 1.89 -0.30 1.99 2.47 -0.47 0.15 119.74 124.77 1pwk s LYS 89 Ca -0.07 -1.47 0.03 0.00 -1.56 0.00 0.00 55.97 52.90 1pwk s LYS 89 Cb -0.02 -2.93 0.46 0.00 -1.46 0.00 0.00 37.83 33.89 1pwk s LYS 89 CO 0.07 -0.70 1.61 0.45 0.16 0.00 0.00 175.35 176.94 1pwk n SER 90 N 4.41 3.56 -0.88 1.43 2.88 -1.26 -4.29 113.62 119.47 1pwk n SER 90 Ca -0.08 -3.08 0.11 0.00 -1.33 0.00 0.00 58.87 54.50 1pwk n SER 90 Cb 0.42 -0.73 0.09 0.00 -0.75 0.00 0.00 64.21 63.25 1pwk n SER 90 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42